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-++++ +-+-- +-+++ -+-+- +--++ ----- +++-- 200785. 0.272 -0.119 0.064 0.773 0.782 -++-- -+--+ +---- ----+ -+-++ -+-++ +++++ +-+-- -+-++ +++-- ++++- ---+- --+-+ 1009445. 0.101 -0.349 0.185 1.192 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 851005. 0.262 -0.415 0.226 0.783 0.437 ---+- --+-+ -++-+ -+-+- ++--- -+--+ +-+++ --+-+ ++-++ -+--+ -++-+ +++-+ -+-+- 1041549. 0.111 -0.248 0.195 1.090 0.455 --+-+ +-++- -++++ ++--- ----+ -+--- +++-+ ++--- ----+ +++-- ---+- -++++ +-++- 1035749. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1135797. 0.126 0.100 0.001 0.998 0.998 ---++ ++-+- --+-- +-+-- --+-+ -+++- -+--+ --+-+ +++-- +---+ --+++ ++-++ -++++ 1542353. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 727901. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1904881. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1065297. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 384225. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1217017. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 984441. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 854997. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 201889. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1890781. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1757525. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 813081. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 697705. 0.121 -0.444 0.169 0.996 0.273 ----+ -+-++ ----+ +-+-+ --+-+ -+++- -+--- --+-+ +++-+ ----+ ++-++ ++-++ -+++- 1495753. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 866769. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 82133. 0.101 -0.358 0.185 1.191 0.327 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 905613. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 600553. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1227053. 0.126 -0.047 0.248 0.991 0.745 -++-+ ----+ +-+-+ -+--- ---++ +++-+ -++-- ++--- +++-- ++-+- +++++ -++-- -+-+- 539541. 0.101 -0.349 0.185 1.192 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1612985. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 2053325. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 296533. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1125493. 0.101 -0.421 0.185 1.187 0.271 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1940961. 0.114 -0.064 0.059 1.096 0.706 -+--+ +++-- ++-++ --+-+ --+++ ++-++ ++--+ --+-+ ----- --+++ ---+- ++--- +--+- 1848721. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 971829. 0.102 -0.067 0.364 1.194 0.689 -+++- --+-+ -+--- -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1305297. 0.210 0.527 0.055 0.844 2.061 --+-- -++++ -+-+- +---+ -+--+ +++++ ++-++ +-+-- --+++ ++-+- --+-+ ----+ ++-++ 360909. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 27421. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1226617. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 145257. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1262745. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 1942353. 0.126 -0.047 0.248 0.991 0.745 -++-+ ----+ +-+-+ -+--- ---++ +++-+ -++-- ++--- +++-- ++-+- +++++ -++-- -+-+- 1764893. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 258413. 0.101 -0.349 0.185 1.192 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 522161. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1250977. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 235029. 0.122 -0.636 0.145 0.997 0.162 -++++ +---- +---- -+--+ ---++ +++-+ -++-+ ++--- +++-+ -+-+- ---++ -++-- -+-++ 1182877. 0.102 -0.347 0.185 1.191 0.339 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 686473. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1175145. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 726285. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1730937. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 617645. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 760785. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1282997. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1268161. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1708153. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 991073. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1252601. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1974321. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1092493. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 761061. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 245145. 0.101 -0.359 0.185 1.192 0.327 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1756857. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1509021. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1349797. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1482997. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 2069301. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1868361. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 875533. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 1952105. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1338341. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1252721. 0.101 -0.349 0.185 1.192 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 267477. 0.122 -0.433 0.169 0.996 0.282 ----+ -+-++ ----+ +-+-+ --+-+ -+++- -+--- --+-+ +++-+ ----+ ++-++ ++-++ -+++- 65721. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1954381. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1229737. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 916945. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1837765. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 625029. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1027993. 0.102 -0.347 0.185 1.191 0.339 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1294969. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 217881. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1417797. 0.102 -0.347 0.185 1.191 0.339 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 629177. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 392373. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 2072985. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1428857. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 873013. 0.101 -0.348 0.185 1.188 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 344325. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 746585. 0.103 0.790 0.349 1.414 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- +--+- +---+ +-+-- --++- --++- ++-+- +-+-+ 1109605. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 827117. 0.102 -0.067 0.364 1.194 0.689 -+++- --+-+ -+--- -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1047881. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 1049361. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 422185. 0.096 -0.725 0.669 1.390 0.108* --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1231117. 0.101 -0.349 0.185 1.192 0.336 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1277653. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 567205. 0.101 -0.362 0.185 1.190 0.324 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1303673. 0.088 -0.594 0.669 1.266 0.145 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 776821. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 584233. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1576281. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 887449. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1342605. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1814993. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 874125. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 487345. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1326181. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 363025. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 937237. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1104097. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1864081. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1044669. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 827741. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 32969. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 1086589. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 41 0.120 - 0.140 0 0.140 - 0.160 2 0.160 - 0.180 4 0.180 - 0.200 0 0.200 - 0.220 4 0.220 - 0.240 0 0.240 - 0.260 1 0.260 - 0.280 3 0.280 - 0.300 3 0.300 - 0.320 1 0.320 - 0.340 42 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 2 0.400 - 0.420 3 0.420 - 0.440 1 0.440 - 0.460 2 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 16 0.580 - 0.600 1 0.600 - 9.999 129 256. Phase sets refined - best is code 422185. with CFOM = 0.1080 0.3 seconds elapsed time Tangent expanded to 1679 out of 1679 E greater than 1.200 Highest memory used = 6865 / 9487 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 51 GRID -0.521 -2 -1 0.521 2 1 E-Fourier for kla0040t in C2/c Maximum = 519.04, minimum = -298.27 highest memory used = 9345 / 46557 0.0 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height I1 0.1669 0.1665 0.1465 1.0000 519.0 CO2 0.1576 -0.0009 0.2295 1.0000 298.7 CO3 0.1581 0.6385 0.0625 1.0000 277.6 CO4 0.2287 0.3845 0.3354 1.0000 241.9 FE5 0.0519 0.0918 0.1332 1.0000 179.0 Peak list optimization RE = 0.205 for 50 surviving atoms and 1679                 $!                                       "                                                                               !                                            !#!!                                                                                                  !     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VERSION: 9 HDRBLKS: 15 TYPE :BACKGROUND V5.5 SITE :UDel MODEL :PLATFORM USER :xray SAMPLE :kla00 SETNAME:kla0040 RUN : 3 SAMPNUM: 40 TITLE :BG at frame 399 TITLE :kla0040 TITLE : TITLE : TITLE : TITLE : TITLE : TITLE : NCOUNTS: 7384093 0 NOVERFL: 0 MINIMUM: 0 MAXIMUM: 8388643 NONTIME: 0 NLATE : 0 FILENAM:./work/bgsnap03.003 CREATED:04/27/2011 14:11:13 CUMULAT: 601.2230835 ELAPSDR: 30.0737495 ELAPSDA: 534.3572388 OSCILLA: 0 NSTEPS : 1 RANGE : 6.0000010 START : 332.0000000 INCREME: -0.3000183 NUMBER : 39 NFRAMES: 20 ANGLES : 332.0000000 332.0000000 90.0000000 54.8250008 NOVER64: 10140 NPIXELB: 4 NROWS : 512 NCOLS : 512 WORDORD: 0 LONGORD: 0 TARGET :MO SOURCEK: 50.0000000 SOURCEM: 40.0000000 FILTER :Parallel,graphite CELL : 46.4887047 9.4740324 23.1597385 90.0000000 90.8736420 CELL : 90.0000000 MATRIX : 0.255374E-04 -0.0386183 0.0401854 -0.0214289 0.863751E-02 MATRIX : 0.788077E-03 -0.190161E-02 -0.0978528 -0.0157899 LOWTEMP: 1 0 -42 ZOOM : 0.5000000 0.5000000 1.0000000 CENTER : 255.6959991 261.3290100 DISTANC: 5.0130000 TRAILER: -1 COMPRES:NONE LINEAR : 1.0000000 0.0000000 PHD : 0.0000000 0.0000000 PREAMP : 1.0000000 CORRECT:4075L150 WARPFIL:LINEAR WAVELEN: 0.7107300 0.7093000 0.7135900 MAXXY : 3.0000000 276.0000000 AXIS : 2 ENDING : 332.0000000 329.2999878 90.0000000 54.8250046 DETPAR : 0.5718666 0.0474345 0.0581005 0.1727896 0.5759760 DETPAR : 0.1018414 LUT :$DEFAULT DISPLIM: 0.0000000 0.0000000 PROGRAM:SAINT ROTATE : 0 BITMASK:$NULL OCTMASK: 15 30 15 481 497 993OCTMASK: 497 481 ESDCELL: 0.960806E-02 0.186334E-02 0.573883E-02 0.0219731 0.0104267 ESDCELL: 0.0111681 DETTYPE:CCD-LDI-APEX1 83.660004 0.0 0.000000 0.254000 0.157000 NEXP : 2 1528 32 0 0 CCDPARM: 24.0370007 10.6999998 175.0000000 1528.0000000 65535.0000000 CHEM :C$8H52N6BFe3CoI MORPH :plate CCOLOR :green CSIZE :0.186|0.154|0.042|?|-73 DNSMET :? DARK :C:\Frames\ccd_1k\dk30._dk AUTORNG: 1.0000000 4.6904688 1.0000000 0.0000000 65535.0000000 ZEROADJ: 0.0000000 -0.0236066 0.0000000 -0.0274455 XTRANS : 0.0000000 0.0000000 0.0000000 HKL&XY : 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AXES2 : 0.0000000 0.0000000 0.0000000 0.0000000 ENDING2: 0.0000000 0.0000000 0.0000000 0.0000000 FILTER2: 12.1700001 0.0000000 ............................................................................................................................................................                     '$#!'%!% &  "9             $'+% &#""'"%!#"%'$(               '!''&&#%  $#          9$%$#'&& (&&--!!*%&"!" $",#-              .-& ''''"&,# # "&!'!  0 # '              & '#,!! %!!! %#  #$% '/ 6'   :       ,*(%"$! "#+"* %% "'! !"&' $/ #" &%!"## "            ,! &#$% %" %!'$''!*%'"/%' *'""'#**!" !#/+#               *&, +%  % ! !!  %!$  !$! %!!      !    "!#% !!!        ($" !!! !   #     ""  #"  #"$)!! !! %      !&"( !  !    "(#      "  !#    " !## " !!$# "  $! !!!%       #%  !" %)             ! "ĨŨ      ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 6.12 UNIX + + Copyright(c) 2001 Bruker-AXS All Rights Reserved + + kla0040s started at 14:36:03 on 27-Apr-2011 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL kla0040 in C2/c CELL 0.71073 46.5173 9.4801 23.1737 90.000 90.822 90.000 ZERR 8.00 0.0088 0.0026 0.0066 0.000 0.006 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H B N Fe Co I O UNIT 432 512 8 48 24 8 8 12 V = 10218.29 F(000) = 4840.0 Mu = 1.80 mm-1 Cell Wt = 9482.42 Rho = 1.541 L.S. 10 ACTA 50 BOND FMAP 2 PLAN 20 OMIT 2 0 0 OMIT 4 0 0 OMIT 3 1 0 OMIT 5 1 0 OMIT 1 1 0 OMIT 0 2 0 OMIT 3 1 2 SIZE 0.042 0.154 0.186 WPDB OMIT -4 52 CONF TEMP -73 WGHT 0.055400 FVAR 0.86816 CO 6 0.158188 0.499999 0.228018 11.00000 0.02929 0.02255 = 0.02099 0.00006 -0.00105 0.00076 B1 3 0.139275 0.656731 0.329591 11.00000 0.03087 0.02811 = 0.02278 0.00147 0.00589 0.00694 H1B 2 0.131760 0.715822 0.366612 11.00000 -1.20000 FE1 5 0.157695 0.864651 0.062223 11.00000 0.04366 0.02934 = 0.02188 0.00136 0.00186 -0.00036 FE2 5 0.229892 0.113135 0.334875 11.00000 0.03458 0.02910 = 0.02769 0.00616 0.00463 0.00813 FE3 5 0.050686 0.404775 0.134306 11.00000 0.04546 0.07852 = 0.05488 -0.01678 -0.01473 0.01738 I1 7 0.168258 0.333791 0.145697 11.00000 0.05992 0.02654 = 0.02594 -0.00171 -0.00044 0.00299 N1 4 0.159762 0.714269 0.230202 11.00000 0.03064 0.02450 = 0.01929 0.00036 0.00520 0.00268 N2 4 0.146114 0.760186 0.279599 11.00000 0.02797 0.02487 = 0.01987 0.00057 0.00252 0.00500 N3 4 0.177232 0.471671 0.306090 11.00000 0.02959 0.02333 = 0.02166 0.00021 0.00072 0.00328 N4 4 0.166228 0.568280 0.345299 11.00000 0.03125 0.02466 = 0.01938 0.00019 0.00323 0.00361 N5 4 0.116639 0.499812 0.254348 11.00000 0.02792 0.03145 = 0.03011 0.00578 -0.00250 0.00069 N6 4 0.114674 0.558947 0.308738 11.00000 0.02603 0.03383 = 0.02969 0.00605 0.00779 0.00568 C1 1 0.162832 0.826723 0.196048 11.00000 0.03303 0.02136 = 0.02292 -0.00017 -0.00204 0.00016 C2 1 0.151420 0.946438 0.222933 11.00000 0.03535 0.02245 = 0.02609 0.00184 0.00127 0.00173 AFIX 43 H2A 2 0.151060 1.040033 0.208293 11.00000 -1.20000 AFIX 0 C3 1 0.140887 0.900822 0.274669 11.00000 0.03382 0.02540 = 0.02082 -0.00177 0.00038 0.00567 C4 1 0.119407 0.777636 0.037188 11.00000 0.05737 0.06931 = 0.03848 0.00691 -0.00955 -0.02028 AFIX 13 H4A 2 0.113665 0.676758 0.042146 11.00000 -1.20000 AFIX 0 C5 1 0.133291 0.834468 -0.010438 11.00000 0.06869 0.06049 = 0.03267 -0.00140 -0.01211 -0.01233 AFIX 13 H5A 2 0.139258 0.781142 -0.045519 11.00000 -1.20000 AFIX 0 C6 1 0.137303 0.978973 -0.000918 11.00000 0.06131 0.06008 = 0.04857 0.01845 -0.01757 -0.00230 AFIX 13 H6A 2 0.146691 1.046407 -0.027960 11.00000 -1.20000 AFIX 0 C7 1 0.126284 1.012560 0.053140 11.00000 0.05471 0.05710 = 0.07389 -0.00426 -0.02271 0.01242 AFIX 13 H7A 2 0.126094 1.108124 0.071400 11.00000 -1.20000 AFIX 0 C8 1 0.115173 0.886543 0.077155 11.00000 0.04155 0.09100 = 0.04205 -0.00297 -0.00470 0.00318 AFIX 13 H8A 2 0.105646 0.877387 0.115384 11.00000 -1.20000 AFIX 0 C9 1 0.181834 0.710917 0.101231 11.00000 0.05069 0.02165 = 0.03077 0.00066 0.01018 0.00551 AFIX 13 H9A 2 0.175724 0.610965 0.107362 11.00000 -1.20000 AFIX 0 C10 1 0.195830 0.763223 0.052064 11.00000 0.05236 0.03076 = 0.03055 0.00633 0.01063 0.00612 AFIX 13 H10A 2 0.201483 0.706613 0.017627 11.00000 -1.20000 AFIX 0 C11 1 0.200524 0.910278 0.059854 11.00000 0.03555 0.03454 = 0.03028 0.00593 0.00977 -0.00254 AFIX 13 H11A 2 0.210046 0.975156 0.031977 11.00000 -1.20000 AFIX 0 C12 1 0.189068 0.948522 0.113674 11.00000 0.03633 0.02726 = 0.02861 0.00295 0.00054 0.00213 AFIX 13 H12A 2 0.189028 1.045752 0.130407 11.00000 -1.20000 AFIX 0 C13 1 0.177495 0.824873 0.140454 11.00000 0.02999 0.02346 = 0.02378 0.00283 -0.00030 0.00148 C14 1 0.124383 0.984045 0.319203 11.00000 0.05422 0.03223 = 0.02825 0.00074 0.01138 0.01290 AFIX 13 H14A 2 0.130029 0.948837 0.358433 11.00000 -1.20000 AFIX 0 C15 1 0.131465 1.141912 0.315975 11.00000 0.07405 0.03081 = 0.04538 -0.00640 0.01195 0.01371 AFIX 137 H15A 2 0.152087 1.155821 0.323102 11.00000 -1.50000 H15B 2 0.120538 1.192879 0.345202 11.00000 -1.50000 H15C 2 0.126291 1.177857 0.277559 11.00000 -1.50000 AFIX 0 C16 1 0.092300 0.960847 0.310577 11.00000 0.05827 0.05462 = 0.11217 0.00517 0.03866 0.01478 AFIX 137 H16A 2 0.088247 0.859423 0.309639 11.00000 -1.50000 H16B 2 0.086029 1.003757 0.274039 11.00000 -1.50000 H16C 2 0.081924 1.004393 0.342485 11.00000 -1.50000 AFIX 0 C17 1 0.200880 0.414367 0.331226 11.00000 0.02628 0.01856 = 0.02408 0.00383 -0.00106 -0.00158 C18 1 0.205418 0.476238 0.385508 11.00000 0.03656 0.03172 = 0.02770 0.00172 -0.00705 0.00537 AFIX 43 H18A 2 0.220784 0.457012 0.411787 11.00000 -1.20000 AFIX 0 C19 1 0.183213 0.570562 0.393357 11.00000 0.04308 0.02364 = 0.02152 0.00341 -0.00012 0.00016 C20 1 0.206036 0.067827 0.405474 11.00000 0.05259 0.04892 = 0.04161 0.01976 0.01770 0.00703 AFIX 13 H20A 2 0.189592 0.124994 0.420026 11.00000 -1.20000 AFIX 0 C21 1 0.234389 0.083561 0.421648 11.00000 0.06214 0.05446 = 0.03167 0.00839 0.00148 -0.00649 AFIX 13 H21A 2 0.241947 0.155142 0.449696 11.00000 -1.20000 AFIX 0 C22 1 0.250753 -0.014033 0.393072 11.00000 0.04899 0.06621 = 0.04274 0.03070 0.00270 0.01390 AFIX 13 H22A 2 0.272069 -0.025197 0.396979 11.00000 -1.20000 AFIX 0 C23 1 0.232752 -0.093475 0.357036 11.00000 0.11552 0.02981 = 0.03771 0.01164 0.01162 0.01148 AFIX 13 H23A 2 0.238770 -0.172532 0.331320 11.00000 -1.20000 AFIX 0 C24 1 0.204097 -0.042608 0.364090 11.00000 0.07034 0.05791 = 0.05665 0.03466 -0.02842 -0.03398 AFIX 13 H24A 2 0.186223 -0.079730 0.345014 11.00000 -1.20000 AFIX 0 C25 1 0.249680 0.297934 0.314551 11.00000 0.03035 0.03791 = 0.04140 0.01443 0.00254 0.00169 AFIX 13 H25A 2 0.261415 0.358201 0.341336 11.00000 -1.20000 AFIX 0 C26 1 0.260012 0.186432 0.279831 11.00000 0.03949 0.05169 = 0.04882 0.02186 0.02034 0.01911 AFIX 13 H26A 2 0.280426 0.153828 0.278116 11.00000 -1.20000 AFIX 0 C27 1 0.236791 0.129024 0.248359 11.00000 0.06793 0.04285 = 0.02637 0.00591 0.01542 0.02279 AFIX 13 H27A 2 0.237914 0.048195 0.220757 11.00000 -1.20000 AFIX 0 C28 1 0.211366 0.203020 0.262970 11.00000 0.04509 0.02799 = 0.02667 0.00347 -0.00268 0.01028 AFIX 13 H28A 2 0.191561 0.184273 0.247458 11.00000 -1.20000 AFIX 0 C29 1 0.219326 0.309351 0.303768 11.00000 0.03255 0.02357 = 0.02359 0.00440 -0.00119 0.00521 C30 1 0.176821 0.659765 0.445613 11.00000 0.05807 0.02975 = 0.01971 -0.00278 -0.00264 0.00799 AFIX 13 H30A 2 0.169110 0.752471 0.431813 11.00000 -1.20000 AFIX 0 C31 1 0.203924 0.688081 0.481419 11.00000 0.07520 0.04152 = 0.03509 -0.00629 -0.01026 -0.00458 AFIX 137 H31A 2 0.218997 0.724639 0.456371 11.00000 -1.50000 H31B 2 0.210482 0.600134 0.499515 11.00000 -1.50000 H31C 2 0.199729 0.757689 0.511409 11.00000 -1.50000 AFIX 0 C32 1 0.153559 0.588221 0.481436 11.00000 0.05625 0.06201 = 0.02692 -0.00246 0.00561 0.00292 AFIX 137 H32A 2 0.148335 0.649785 0.513599 11.00000 -1.50000 H32B 2 0.160903 0.498483 0.496595 11.00000 -1.50000 H32C 2 0.136555 0.570617 0.457036 11.00000 -1.50000 AFIX 0 C33 1 0.091255 0.437726 0.242670 11.00000 0.02996 0.04227 = 0.04377 0.00906 -0.00778 -0.00129 C34 1 0.073516 0.452222 0.290222 11.00000 0.03238 0.05983 = 0.05416 0.01253 -0.00021 -0.01218 AFIX 43 H34A 2 0.054641 0.415342 0.293882 11.00000 -1.20000 AFIX 0 C35 1 0.088405 0.529810 0.330860 11.00000 0.02832 0.04803 = 0.04189 0.01312 0.00480 0.00284 C36 1 0.025240 0.549304 0.173008 11.00000 0.09102 0.10589 = 0.08275 -0.01919 -0.01943 0.06162 AFIX 13 H36A 2 0.029568 0.595223 0.210998 11.00000 -1.20000 AFIX 0 C37 1 0.009812 0.423203 0.165791 11.00000 0.05866 0.11948 = 0.09530 -0.00554 0.00781 0.02568 AFIX 13 H37A 2 0.001165 0.364955 0.197056 11.00000 -1.20000 AFIX 0 C38 1 0.008635 0.394932 0.106628 11.00000 0.06158 0.13345 = 0.11627 -0.05169 -0.04415 0.04083 AFIX 13 H38A 2 -0.000777 0.310843 0.088415 11.00000 -1.20000 AFIX 0 C39 1 0.023050 0.502315 0.076728 11.00000 0.08870 0.20578 = 0.06566 0.01793 -0.00917 0.07504 AFIX 13 H39A 2 0.025487 0.507677 0.033980 11.00000 -1.20000 AFIX 0 C40 1 0.034024 0.602123 0.118352 11.00000 0.09451 0.10169 = 0.13104 0.01564 -0.01381 0.04062 AFIX 13 H40A 2 0.044906 0.690911 0.110556 11.00000 -1.20000 AFIX 0 C41 1 0.069415 0.243381 0.177734 11.00000 0.05417 0.05557 = 0.07329 -0.00660 -0.01995 0.00126 AFIX 13 H41A 2 0.060147 0.185181 0.208277 11.00000 -1.20000 AFIX 0 C42 1 0.069029 0.213977 0.119135 11.00000 0.06646 0.08368 = 0.09591 -0.04596 -0.03180 0.02083 AFIX 13 H42A 2 0.059414 0.131367 0.100213 11.00000 -1.20000 AFIX 0 C43 1 0.084246 0.324634 0.090126 11.00000 0.05205 0.11506 = 0.05694 -0.02288 -0.01312 0.02591 AFIX 13 H43A 2 0.087225 0.332228 0.047589 11.00000 -1.20000 AFIX 0 C44 1 0.094224 0.418343 0.131707 11.00000 0.03977 0.08101 = 0.04230 -0.00443 -0.00484 0.00589 AFIX 13 H44A 2 0.105456 0.506168 0.124093 11.00000 -1.20000 AFIX 0 C45 1 0.085608 0.369441 0.187362 11.00000 0.03118 0.04959 = 0.05554 -0.00024 -0.01135 -0.00032 C46 1 0.079361 0.572897 0.390892 11.00000 0.04140 0.07425 = 0.03513 0.00493 0.00859 -0.00428 AFIX 13 H46A 2 0.094715 0.634021 0.408282 11.00000 -1.20000 AFIX 0 C47 1 0.051485 0.653260 0.390431 11.00000 0.06363 0.06386 = 0.07045 -0.00242 0.02629 0.00065 AFIX 137 H47A 2 0.051290 0.720467 0.358295 11.00000 -1.50000 H47B 2 0.049585 0.704489 0.426909 11.00000 -1.50000 H47C 2 0.035414 0.587193 0.385788 11.00000 -1.50000 AFIX 0 C48 1 0.076356 0.439518 0.428161 11.00000 0.08773 0.09959 = 0.04317 0.02779 0.01850 0.01901 AFIX 137 H48A 2 0.093859 0.382544 0.425349 11.00000 -1.50000 H48B 2 0.059814 0.384331 0.414403 11.00000 -1.50000 H48C 2 0.073481 0.466732 0.468465 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for kla0040 in C2/c C 0.770 H 0.320 B 0.820 N 0.700 FE 1.240 CO 1.250 I 1.330 O 0.660 Co - N3 N1 N5 I1 B1 - N6 N4 N2 Fe1 - C8 C12 C7 C10 C5 C4 C11 C9 C6 C13 Fe2 - C24 C23 C26 C20 C25 C21 C27 C22 C28 C29 Fe3 - C41 C43 C36 C44 C42 C45 C38 C37 C40 C39 I1 - Co N1 - C1 N2 Co N2 - C3 N1 B1 N3 - C17 N4 Co N4 - C19 N3 B1 N5 - C33 N6 Co N6 - C35 N5 B1 C1 - N1 C2 C13 C2 - C3 C1 C3 - N2 C2 C14 C4 - C5 C8 Fe1 C5 - C4 C6 Fe1 C6 - C7 C5 Fe1 C7 - C6 C8 Fe1 C8 - C4 C7 Fe1 C9 - C10 C13 Fe1 C10 - C9 C11 Fe1 C11 - C12 C10 Fe1 C12 - C11 C13 Fe1 C13 - C9 C12 C1 Fe1 C14 - C3 C16 C15 C15 - C14 C16 - C14 C17 - N3 C18 C29 C18 - C19 C17 C19 - N4 C18 C30 C20 - C21 C24 Fe2 C21 - C20 C22 Fe2 C22 - C21 C23 Fe2 C23 - C22 C24 Fe2 C24 - C20 C23 Fe2 C25 - C26 C29 Fe2 C26 - C27 C25 Fe2 C27 - C26 C28 Fe2 C28 - C27 C29 Fe2 C29 - C28 C25 C17 Fe2 C30 - C19 C31 C32 C31 - C30 C32 - C30 C33 - N5 C34 C45 C34 - C35 C33 C35 - N6 C34 C46 C36 - C37 C40 Fe3 C37 - C38 C36 Fe3 C38 - C37 C39 Fe3 C39 - C38 C40 Fe3 C40 - C36 C39 Fe3 C41 - C42 C45 Fe3 C42 - C41 C43 Fe3 C43 - C44 C42 Fe3 C44 - C43 C45 Fe3 C45 - C41 C44 C33 Fe3 C46 - C47 C35 C48 C47 - C46 C48 - C46 52143 Reflections read, of which 8135 rejected -57 =< h =< 53, -11 =< k =< 11, -28 =< l =< 28, Max. 2-theta = 52.00 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 1 4 17640.91 87.20 7 720.08 -45 1 17 1425.51 608.09 2 3104.00 2 Inconsistent equivalents 10043 Unique reflections, of which 0 suppressed R(int) = 0.0659 R(sigma) = 0.0610 Friedel opposites merged Maximum memory for data reduction = 10581 / 119276 Default effective X-H distances for T = -73.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 432.00 384.00 H 512.00 416.00 B 8.00 8.00 N 48.00 48.00 FE 24.00 24.00 CO 8.00 8.00 I 8.00 8.00 O 12.00 0.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 1 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 -0.003 OSF !$;&)1>.79$-="6}!8 =MGg+?4F%$#=SB6# C,&">%37&09 - )?-V:6 N'Hx#Vx!C94C<#M)#z  >967'*,38.$*3 9Q'C1= [kEu-8\4W1..^$B  1, )&5"1(0>;?490RG9 H9C %' 0+57?9"=*("98)):%?9.RG$&6KeWe>1@!@$)0N1i43?% .65<40&3)'89J11C>7Fh1Fh3C<3C94C< C4>24#'&9&7).<'7>%F 0-CRu1=#V2#=iWF= C4%.03-/9/#:(2 0M0;36U09--SYf&?=UR4 -0=\18>4J#.^'B&/ Ke@?+S!! 46])6>3.?$ 76'R*6..V+9#00362 %t5=3T28#9T$3 6,%>7.G$050B,45)S?G#+4W1SO#.==A0*1? K45 ' 9=(R<1: [= 3'@)4 N$_!(Sq3 !C01268S:!'0=N;^#&= _94)- 0,0?3St&9# ]$,1,;z.$C970#$[+-P!-<8Ht' % S:"9$ CWz - N"6?.U$7(-0M'( C391#6_u50->G== -NP$6S!'0MB91% S?/) B-8>*#Q<103=C,%2V2Z4)S$.5-8M"/ 4.C/: 9 Fe#>0'P)$%#4T-;0P'V-4d40#!G8%/4 K!&%&="7T:27=8Z3(4<$S:G!?8W]' -0M0;*0#{10 (5&&7St38# ]779- -7;==^C*> C!70+ \9' ( 0>:17 #S<20#6J3!0]&V95N).[uB! - ^,."39 =?((-09Z0=449M$G #6N4V!;0^&C9 - K"!'0/ O?8I Vk'2$ CG+%<=SB$8-=MN71;-R$8 )*1 )) #!)9.C*7)4 CW&4=#SF`"9CP! --R#(63 (8 '%)( Vk 8$ CW&3--CRp2--CP!0#0^7836 %30.3:980y*U52CW&6--CRp"#<^1 - B(;("2%6)0-68;6I;4=)C"^"(0^$Se? 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(>:$0954 V223<'8- Fe2062T257-1@0$0252=757)6"&6)'='> R< 0*0Vt -1].26>1V( <#14?8*9( 0.2(= R%1 <.U|2 - C2 -1W29.5$.(!>!%6( !="6(>'D" -CEd2 <6C2$.5 g *75-$8& :(3-9(92('35T0& <0Fe2 $#S"% - Q2)#15$/.83).828"#5;00M0%'*1Fe20#'R#2-- Q,' 1162-0="6!*1$$;"8 0M"/0&1i## =<]37< C2'!00 39.%/>,0 ;%4870Hg20?&M"! -0M"&#=0R*7 2>>$%,7,8 >0>>;"1'.R&).=0Q+> -1J<&"1!De2 0.0(& +!6 * 2)&"8 C!$.=(W}18 %A- C*7 130.8+%7/ (- 0!;5$C2!>7*Ut!2- Z26#30S0) 1 -16( 3.3( .%=?3 C20 -8Fe#6- Q< 3- C27 7 - '9.'67> 0.42)$.S300=2H|# =.S"&0% i#D42.(%3Tqcg>wrvfig?yw21qoct 904N?:-<#,/$3-8-%-=30.3W22 =>X`5#|meo~0v6jeftot~s"Otc.'=>$$0(. >.1^k~tabh :r~xpj`iyiMcwKwk15# $$#6& 43Ciq| pc IF?-T_Z22de~dclUlf 4P<-P0&0 49Pgqb yc2LA+ -]\S3%we~t}oPac-72.9(>6 0$#Plnecku:W=n efdadna 11) %(:(Cxkwy)ifCpxnisF,| ek|excSppYtrlhqdz '0 0M1(90:CUwnhr?e4PS7G6rx}ycZ}ts (<="%5-. >)0_k~pidh 5 _E#bqqgli vh0379138>-' &1C{|r{qz#DGQRF7g}ibnlt~ S<%16).= 4#Xuusw{Kp)NS>[%kya`wymd&0- C"& /1Twongc}0mk{v{ r8vb|yfe ht2 0?7S28>?$''\xtu q`t{ovutyCfzd|>Rwyry?guux81q0=#$*.&;0(4 Mgq;_ZCi{t${nysi"92;1W380*#MVG0)_-idqpt'|fo2wizh'g~~eCvp.S&%4.!%).B}t(u`.x:z. wvice |t C27 -0M"& Genvela0qteo~psetMJ(qi!C?6C272#8V(6iz`c~pt|}1vgr|wv)an2"_qslq otkdk5eambby!s- C2703>D7<Solv}&l,v=9ra{r|n~ % - Vk2>. O2Peskc~Z8HTP@7jhcy 0.#;90"[3!:-O#gb>3+;%,2;2;-6>9";%X)-: H2'eqqC790~ S<)0tyn|jfpm.yd /7*:6:Te<0=Gwvl-ucx`xuCfpWk*0?&!.8"&(' oggz X&;4?]9<+6%X)!37+Mn9%;6+) >C1:Q9<;%94,,39>+#+*+/(2c hUI c* c fE c m: 9> c{ fEq c$  cvU cs *cuQ s{**cv] cr*cvUcs3q hUcs :s9* ht]s c m; t fEs c $ ? c fE c c* cvU'*cq  c* vuUcs : q fUv  m > v fUv 2 s :  s cr c: vKrs c$ mcs *It9  fUt m c* tsc R*   cs  c v   wEsc s* s cw m8 tU sw m;**qv rcq vK9  np* c c* c c c s**:wn cp s2  mc mc: ~qmfE:*c{ s tE*cvU cs >qvUc q * p8<ew$ cq: p fTs c:; c fE c c*  cvU*' b c*  c\ cs:: c fE c c* sfEs *I}9c cp\ mc*u8 fE c c* c vKs s:*2m  mfE{  c> cpW s r* cpT m c* <cvT s r* c hUcs:vvUc q * "*fhc vKpu=s fEt 'c*  c fE c c:*IybfE c s* c hUc m8*  c fE c c* svo8eqq c*nt cs** c c c c*~cs*Iq9  ct mc*x `ts= tW ~q  s9; ~nsc$cO~cs <y mcs3 *:vc cv m8  ~n s{*b| nq*  D `zs; p ns c: s{sn:  cp>* hpt c*cu] cs* * c fE c c* s fEs'*cp?   swEpc* cr] c{ *ct] cp=*cvU cq*q vKts=r hUcs;**wq fUp m9 stErc$  mfEu c$: sEsc$cvS ct *crS sq* <*ht cvW cv* s cr= c*  fE c c c:#* c swE* cvU cv < s vUct *  {9 hUcs <{ vKs s:  s fUv m>  s'*f-lc c:  r fEsc* 3 c fE c c* c hUI9cc* w vKp r:   mfEr n: sfEs'c$ mfEs c:c~W ss*cuV sv9<*hl cwU  cw*v* c c c*  fE cs c $3$q cs mfE:cv] cv*cv\ cs* *vvUcr* s fUs m8 t vKus< ;$qac fEv s:   mfE m I*  c fE c c*s>;nvE cs :  p fTs c: rfEv s ;  r *fEq  c: sfEsc* cqP mc:  cvV9* hwy c*  cvP c s ** c c c c* vU cs '*cw; s{rfE*csP cq * cwW cq2*  cvU cq *p  vKvs 8 r hUcs <*'~vu fUr  m2  sso c c*  c fE s s**"s c hUcr 2  s fEu s2w kU{ m:  $ sfEs s: mfE m c: sEs c$  #*  a fE s r* cvU cz :* c c c c* vU*Iuc c $ mc mfE*cu s{' fEw * cq* cs cvU* q hUcs2  s hUI>h* q vKz r: : c fE c c*  cvU cs<c qrT cr*p  fUs m8w vKz m>'s fUt m : sEsc $  mfEs c $8$|a crS mc: cvS*c c* c fE cs : $?jc fE{ c9 rvE s{* ntQmc:*cU sr*cvU cs 3   svUcq*s92npE cs 9{  fTs c: sfEw  s:  s *fEr c: sfEsc* cqP mc:  crT9* hwp c*  c~W cs* * c fE c c* s fEs'*cw=  spEp c*cpV  cw* cs ct9*  fEs cq *w swvU8 p hUcs=** |tv fUw m2 swo c c* c fE ss**"xp c hUcs3 s fE{* c* c fE c c$**c{ nfE cw*  cvUcs <*  c fE c c*   mLocc c:  spE rs*  crV ct *  cqS'cp*cvU cs:v vKqs?q  sr>9e{u*~W cp c: #c c c fE*  cvU cs*h w{ hV cr:   r*fE c c*  c fEsc*>9`m cqV ct* s vKz> c* c fE c s:3#**cuPNLLf6GRXC7AAE f"W@eRcA_U[ZYTAO^UX[(XPvEZN cqP c* c fE c c*:$lFTA/ZU@B#OK/@ P"FSgETERK m"L\MXMfVCYO1_ECG7\7mUCYBPR&BMI_E"E r  c8>9BfzUEKO4CTC/QcR]xWA\AOZ] cfE3UAA@E7Q@y** v^Vh {  m fEE0@AADN&PMOOf F,F c_E0@FADN7G?wEIRQZoZIG+mf,j cv* p g o 4\VRHcd f(RrFo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0483 for 7516 Fo > 4sig(Fo) and 0.0685 for all 10043 data wR2 = 0.1229, GooF = S = 1.027, Restrained GooF = 1.027 for all data Occupancy sum of asymmetric unit = 60.00 for non-hydrogen and 52.00 for hydrogen atoms Principal mean square atomic displacements U 0.0296 0.0225 0.0208 Co 0.0383 0.0241 0.0193 B1 0.0437 0.0296 0.0215 Fe1 0.0435 0.0263 0.0215 Fe2 0.0974 0.0482 0.0336 Fe3 0.0603 0.0277 0.0244 I1 0.0332 0.0237 0.0174 N1 0.0320 0.0215 0.0191 N2 0.0310 0.0219 0.0216 N3 0.0333 0.0233 0.0186 N4 0.0369 0.0293 0.0234 N5 0.0428 0.0264 0.0201 N6 0.0336 0.0224 0.0213 C1 0.0357 0.0266 0.0216 C2 0.0367 0.0235 0.0198 C3 0.0874 0.0440 0.0340 C4 0.0798 0.0545 0.0279 C5 0.0831 0.0584 0.0290 C6 0.0933 0.0572 0.0359 C7 0.0914 0.0467 0.0366 C8 0.0553 0.0271 0.0205 C9 0.0584 0.0311 0.0238 C10 0.0428 0.0370 0.0203 C11 0.0369 0.0306 0.0247 C12 0.0303 0.0264 0.0206 C13 0.0630 0.0295 0.0219 C14 0.0802 0.0470 0.0227 C15 0.1325 0.0587 0.0328 C16 0.0282 0.0242 0.0165 C17 0.0424 0.0321 0.0217 C18 0.0431 0.0261 0.0190 C19 0.0766 0.0440 0.0219 C20 0.0663 0.0533 0.0286 C21 0.0910 0.0466 0.0203 C22 0.1186 0.0427 0.0214 C23 0.1279 0.0358 0.0221 C24 0.0544 0.0301 0.0251 C25 0.0874 0.0287 0.0234 C26 0.0853 0.0301 0.0213 C27 0.0500 0.0297 0.0202 C28 0.0349 0.0272 0.0176 C29 0.0606 0.0281 0.0190 C30 0.0784 0.0453 0.0284 C31 0.0632 0.0560 0.0258 C32 0.0543 0.0363 0.0257 C33 0.0726 0.0467 0.0271 C34 0.0591 0.0321 0.0269 C35 0.1701 0.0739 0.0363 C36 0.1292 0.0964 0.0477 C37 0.2040 0.0738 0.0348 C38 may be split into 0.0101 0.4079 0.1018 and 0.0072 0.3819 0.1114 0.2431 0.0767 0.0407 C39 may be split into 0.0250 0.5217 0.0773 and 0.0211 0.4830 0.0762 0.1392 0.1368 0.0516 C40 0.0882 0.0548 0.0406 C41 0.1539 0.0526 0.0405 C42 0.1336 0.0510 0.0398 C43 0.0825 0.0453 0.0355 C44 0.0606 0.0496 0.0264 C45 0.0752 0.0468 0.0286 C46 0.0923 0.0640 0.0409 C47 0.1262 0.0738 0.0300 C48 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.011 0.022 0.034 0.045 0.059 0.075 0.095 0.125 0.175 1.000 Number in group 1009. 1020. 1056. 960. 1033. 978. 981. 991. 1007. 1008. GooF 0.817 0.841 1.018 1.092 1.089 1.059 1.092 1.052 1.065 1.101 K 6.184 1.641 1.122 0.991 1.003 1.004 1.015 1.009 1.006 1.032 Resolution(A) 0.81 0.84 0.87 0.91 0.96 1.02 1.10 1.21 1.39 1.74 inf Number in group 1020. 1013. 1001. 1006. 990. 1005. 990. 1017. 991. 1010. GooF 0.991 0.968 0.980 0.888 0.884 0.857 0.816 0.883 1.003 1.701 K 1.091 1.056 1.043 1.039 1.029 1.019 1.002 1.000 1.004 1.042 R1 0.184 0.136 0.116 0.103 0.082 0.065 0.051 0.040 0.034 0.043 Recommended weighting scheme: WGHT 0.0619 0.0000 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -4 0 2 5792.52 9260.17 7.14 0.094 8.27 -6 2 2 33220.75 21958.21 7.00 0.145 3.83 -7 1 2 80026.38 54835.97 6.94 0.229 4.95 -19 1 4 6708.73 10318.21 4.87 0.099 2.20 -3 1 4 113829.87 86976.91 4.84 0.288 4.73 -16 0 4 4577.05 6966.04 4.84 0.082 2.61 -3 3 25 2138.40 4627.27 4.67 0.067 0.89 2 0 4 155050.92 120954.07 4.62 0.340 5.60 2 0 6 2207.42 5887.89 4.61 0.075 3.80 -1 1 3 21910.16 29012.36 4.58 0.167 5.95 -9 1 1 49851.57 38390.57 4.56 0.192 4.46 0 0 6 21434.61 30135.54 4.50 0.170 3.86 -11 3 2 18216.79 24210.87 4.45 0.152 2.48 1 1 4 23405.86 17090.39 4.43 0.128 4.91 -15 1 2 16393.04 12042.33 4.42 0.107 2.87 6 2 3 4295.96 2469.84 4.14 0.049 3.57 -12 2 11 1493.96 2898.36 4.12 0.053 1.73 1 1 3 33734.63 26743.67 4.12 0.160 5.93 -2 4 4 21748.65 16058.38 4.10 0.124 2.18 -6 2 8 5914.83 3971.84 4.10 0.062 2.36 -2 2 3 42832.35 54952.63 4.09 0.229 3.99 2 2 5 470.61 1141.59 4.09 0.033 3.28 8 2 3 16511.20 21415.83 4.08 0.143 3.31 7 1 11 3473.67 5838.98 4.04 0.075 1.96 -4 2 1 7664.10 5942.17 4.03 0.075 4.32 7 3 8 5397.33 7838.75 4.02 0.087 2.03 12 0 10 11564.16 7205.46 4.00 0.083 1.98 -3 3 10 17315.66 22597.23 3.89 0.147 1.86 11 3 2 6364.14 8757.59 3.89 0.092 2.47 -8 2 9 2131.27 3738.14 3.87 0.060 2.12 2 2 0 31415.84 24430.84 3.87 0.153 4.64 -4 0 4 322117.44 261678.77 3.84 0.500 5.21 -4 0 8 22512.78 16555.65 3.82 0.126 2.82 -12 2 10 1777.92 813.10 3.82 0.028 1.84 6 0 6 14721.43 20137.81 3.82 0.139 3.44 -43 5 6 418.29 1833.20 3.81 0.042 0.92 -9 3 9 5217.32 7510.11 3.78 0.085 1.87 -16 2 8 5186.71 7465.71 3.77 0.085 1.89 -11 3 4 909.18 1703.62 3.75 0.040 2.33 -10 4 5 11751.21 8926.46 3.75 0.092 1.93 -20 2 2 8305.73 11125.16 3.73 0.103 2.06 2 2 2 106048.17 86389.06 3.72 0.287 4.31 -16 4 1 7818.80 10892.77 3.70 0.102 1.83 3 1 5 375369.13 307434.44 3.69 0.542 4.01 -14 0 6 7087.87 4608.98 3.68 0.066 2.54 -4 4 10 1839.39 3175.79 3.68 0.055 1.64 -17 1 4 31051.85 25005.29 3.67 0.155 2.41 5 3 1 9045.18 11642.53 3.66 0.106 2.97 7 1 3 29229.13 36616.41 3.66 0.187 4.42 -3 5 16 787.24 1984.60 3.65 0.044 1.15 Bond lengths and angles Co - Distance Angles N3 2.0209 (0.0034) N1 2.0332 (0.0035) 95.47 (0.13) N5 2.0351 (0.0036) 97.90 (0.14) 91.57 (0.14) I1 2.5233 (0.0008) 120.67 (0.10) 129.47 (0.09) 114.43 (0.11) Co - N3 N1 N5 B1 - Distance Angles N6 1.5449 (0.0064) N4 1.5474 (0.0060) 110.03 (0.36) N2 1.5543 (0.0057) 107.71 (0.35) 110.09 (0.35) B1 - N6 N4 Fe1 - Distance Angles C8 2.0236 (0.0057) C12 2.0332 (0.0046) 123.70 (0.21) C7 2.0339 (0.0059) 40.93 (0.25) 107.44 (0.22) C10 2.0344 (0.0049) 157.57 (0.24) 68.47 (0.19) 160.09 (0.24) C5 2.0374 (0.0052) 67.75 (0.24) 157.87 (0.20) 67.69 (0.25) 108.32 (0.23) C4 2.0395 (0.0055) 40.39 (0.23) 160.32 (0.20) 68.05 (0.26) 122.36 (0.24) 40.02 (0.21) C11 2.0402 (0.0047) 160.07 (0.23) 40.52 (0.17) 123.46 (0.23) 40.86 (0.18) 122.70 (0.21) 158.00 (0.21) C9 2.0428 (0.0046) 122.00 (0.23) 68.54 (0.18) 158.00 (0.23) 40.48 (0.17) 124.18 (0.22) 108.03 (0.23) 68.43 (0.19) C6 2.0434 (0.0052) 67.86 (0.24) 122.31 (0.21) 40.08 (0.24) 124.36 (0.22) 40.12 (0.22) 67.44 (0.24) 108.16 (0.22) C13 2.0565 (0.0041) 107.13 (0.20) 41.07 (0.16) 121.98 (0.22) 68.60 (0.18) 160.05 (0.20) 123.70 (0.20) 68.74 (0.17) Fe1 - C8 C12 C7 C10 C5 C4 C11 Fe2 - Distance Angles C24 2.0252 (0.0052) C23 2.0288 (0.0052) 41.28 (0.25) C26 2.0308 (0.0048) 151.26 (0.27) 116.49 (0.24) C20 2.0358 (0.0048) 40.99 (0.24) 68.12 (0.23) 164.99 (0.25) C25 2.0373 (0.0047) 167.43 (0.26) 149.37 (0.26) 40.76 (0.20) 128.35 (0.22) C21 2.0381 (0.0050) 67.84 (0.23) 67.17 (0.23) 127.21 (0.24) 39.42 (0.22) 107.82 (0.22) C27 2.0405 (0.0046) 118.98 (0.25) 108.02 (0.22) 40.35 (0.22) 154.21 (0.25) 68.37 (0.21) 164.62 (0.24) C22 2.0436 (0.0049) 68.12 (0.23) 40.06 (0.24) 106.92 (0.22) 66.69 (0.22) 116.62 (0.22) 39.35 (0.22) 127.74 (0.22) C28 2.0504 (0.0043) 109.30 (0.21) 129.21 (0.23) 68.47 (0.21) 120.88 (0.21) 68.95 (0.19) 153.51 (0.21) 40.63 (0.19) C29 2.0521 (0.0041) 129.66 (0.24) 168.12 (0.25) 68.48 (0.18) 110.06 (0.20) 41.07 (0.18) 119.47 (0.20) 68.17 (0.18) Fe2 - C24 C23 C26 C20 C25 C21 C27 Fe3 - Distance Angles C41 2.0218 (0.0061) C43 2.0269 (0.0064) 68.79 (0.29) C36 2.0281 (0.0071) 122.77 (0.32) 159.26 (0.41) C44 2.0311 (0.0056) 68.90 (0.25) 39.93 (0.24) 123.98 (0.34) C42 2.0327 (0.0069) 39.98 (0.26) 41.48 (0.30) 157.93 (0.41) 68.28 (0.29) C45 2.0507 (0.0051) 41.06 (0.21) 68.43 (0.24) 107.91 (0.28) 41.10 (0.21) 68.13 (0.24) C38 2.0519 (0.0074) 121.55 (0.39) 124.25 (0.32) 66.99 (0.34) 160.07 (0.36) 107.83 (0.33) 157.43 (0.40) C37 2.0537 (0.0074) 106.38 (0.32) 159.23 (0.36) 40.20 (0.32) 159.03 (0.31) 122.02 (0.39) 122.03 (0.30) 39.79 (0.33) C40 2.0565 (0.0085) 159.48 (0.38) 122.76 (0.40) 40.89 (0.34) 108.09 (0.35) 159.46 (0.42) 123.34 (0.35) 68.29 (0.40) C39 2.0588 (0.0078) 157.38 (0.46) 108.62 (0.33) 67.68 (0.34) 124.47 (0.39) 123.18 (0.40) 160.70 (0.46) 40.03 (0.36) Fe3 - C41 C43 C36 C44 C42 C45 C38 I1 - Distance Angles Co 2.5233 (0.0008) I1 - N1 - Distance Angles C1 1.3366 (0.0051) N2 1.3870 (0.0043) 107.00 (0.32) Co 2.0332 (0.0035) 141.83 (0.28) 108.50 (0.23) N1 - C1 N2 N2 - Distance Angles C3 1.3597 (0.0052) N1 1.3870 (0.0043) 108.77 (0.31) B1 1.5543 (0.0057) 130.02 (0.33) 121.21 (0.32) N2 - C3 N1 N3 - Distance Angles C17 1.3513 (0.0051) N4 1.3927 (0.0044) 106.72 (0.32) Co 2.0209 (0.0034) 141.53 (0.28) 109.64 (0.24) N3 - C17 N4 N4 - Distance Angles C19 1.3564 (0.0053) N3 1.3927 (0.0044) 109.33 (0.33) B1 1.5474 (0.0060) 130.16 (0.35) 120.46 (0.32) N4 - C19 N3 N5 - Distance Angles C33 1.3434 (0.0057) N6 1.3837 (0.0048) 106.96 (0.36) Co 2.0351 (0.0036) 140.87 (0.33) 110.38 (0.25) N5 - C33 N6 N6 - Distance Angles C35 1.3602 (0.0056) N5 1.3837 (0.0048) 109.42 (0.37) B1 1.5449 (0.0065) 132.02 (0.39) 118.02 (0.32) N6 - C35 N5 C1 - Distance Angles N1 1.3366 (0.0050) C2 1.4027 (0.0057) 109.76 (0.36) C13 1.4665 (0.0056) 124.45 (0.37) 125.71 (0.37) C1 - N1 C2 C2 - Distance Angles C3 1.3716 (0.0056) C1 1.4027 (0.0057) 105.98 (0.37) C2 - C3 C3 - Distance Angles N2 1.3597 (0.0052) C2 1.3716 (0.0056) 108.48 (0.35) C14 1.5165 (0.0056) 123.00 (0.36) 128.43 (0.39) C3 - N2 C2 C4 - Distance Angles C5 1.3950 (0.0075) C8 1.4028 (0.0082) 108.01 (0.55) Fe1 2.0395 (0.0055) 69.91 (0.32) 69.20 (0.33) C4 - C5 C8 C5 - Distance Angles C4 1.3950 (0.0075) C6 1.3996 (0.0077) 108.39 (0.53) Fe1 2.0374 (0.0052) 70.07 (0.31) 70.17 (0.30) C5 - C4 C6 C6 - Distance Angles C7 1.3971 (0.0083) C5 1.3996 (0.0077) 108.34 (0.54) Fe1 2.0434 (0.0052) 69.59 (0.32) 69.71 (0.31) C6 - C7 C5 C7 - Distance Angles C6 1.3971 (0.0083) C8 1.4185 (0.0086) 107.47 (0.56) Fe1 2.0339 (0.0059) 70.33 (0.34) 69.15 (0.34) C7 - C6 C8 C8 - Distance Angles C4 1.4028 (0.0082) C7 1.4185 (0.0086) 107.78 (0.54) Fe1 2.0236 (0.0057) 70.41 (0.34) 69.92 (0.34) C8 - C4 C7 C9 - Distance Angles C10 1.4104 (0.0060) C13 1.4280 (0.0058) 108.62 (0.39) Fe1 2.0428 (0.0046) 69.44 (0.27) 70.13 (0.24) C9 - C10 C13 C10 - Distance Angles C9 1.4104 (0.0060) C11 1.4222 (0.0064) 108.29 (0.39) Fe1 2.0344 (0.0049) 70.08 (0.27) 69.79 (0.27) C10 - C9 C11 C11 - Distance Angles C12 1.4107 (0.0059) C10 1.4222 (0.0064) 107.75 (0.38) Fe1 2.0402 (0.0047) 69.47 (0.26) 69.35 (0.27) C11 - C12 C10 C12 - Distance Angles C11 1.4107 (0.0059) C13 1.4348 (0.0058) 108.74 (0.39) Fe1 2.0332 (0.0046) 70.01 (0.27) 70.34 (0.25) C12 - C11 C13 C13 - Distance Angles C9 1.4280 (0.0058) C12 1.4348 (0.0058) 106.58 (0.37) C1 1.4665 (0.0056) 129.79 (0.38) 123.53 (0.38) Fe1 2.0565 (0.0041) 69.10 (0.25) 68.59 (0.24) 124.35 (0.31) C13 - C9 C12 C1 C14 - Distance Angles C3 1.5165 (0.0056) C16 1.5189 (0.0078) 109.95 (0.43) C15 1.5345 (0.0066) 111.29 (0.38) 110.24 (0.44) C14 - C3 C16 C15 - Distance Angles C14 1.5345 (0.0066) C15 - C16 - Distance Angles C14 1.5189 (0.0078) C16 - C17 - Distance Angles N3 1.3513 (0.0051) C18132,5202,3153,5208,3172,5217,3190, 5228,3205,5241,3216,5256,3224,5272,3228,5280,3226,5289,3220,5297,3211, 5304,3197,5311,3181,5316,3162,5321,3142,5323,3121,5324,3099,5324,3079, 5322,3060,5318,3043,5313,3029,5306,3019,5299,3012,5291,3010; PU3558,1939;PD3161,1551; PU3157,1556;PD3556,1944; PU3553,1948;PD3154,1560; PU3151,1565;PD3549,1952; PU3545,1955;PD3147,1569; PU3545,1955;PD3549,1952,3553,1948,3556,1944,3558,1939; PU3716,2073;PD3700,2096,3682,2116,3661,2133,3639,2145,3616,2152,3594,2154, 3573,2152,3554,2144,3538,2131,3525,2114,3516,2094,3512,2070,3512,2045, 3516,2019,3525,1992,3537,1967,3546,1955; PU3559,1937;PD3572,1924,3593,1907,3615,1895,3638,1887,3660,1885,3681,1888, 3700,1896,3716,1909,3728,1925,3737,1946,3742,1969,3742,1995,3737,2021, 3729,2047,3716,2073; PU3714,2076;PD3716,2069,3714,2061,3708,2051,3700,2040,3688,2028,3675,2016, 3659,2004,3642,1993,3625,1982,3608,1973,3591,1966,3576,1961,3562,1958, 3552,1958,3544,1960,3539,1964; PU3609,1897;PD3588,1911,3569,1928,3558,1940; PU3548,1954;PD3537,1972,3526,1997,3519,2023,3516,2049,3517,2074,3523,2097, 3532,2117,3546,2133,3562,2145,3580,2152,3601,2153,3623,2150,3644,2142; PU3548,2140;PD3553,2139,3561,2134,3571,2124,3584,2110,3598,2093,3613,2073, 3629,2051,3644,2028,3659,2004,3673,1981,3685,1959,3695,1940,3702,1924, 3706,1912,3707,1903,3705,1900; PU5237,4276;PD5149,4706; PU5154,4708;PD5242,4274; PU5247,4275;PD5160,4710; PU5165,4712;PD5252,4277; PU5256,4281;PD5170,4714; PU5256,4281;PD5252,4277,5247,4275,5242,4274,5237,4276; PU5277,4076;PD5291,3227; PU5285,3228;PD5272,4077; PU5267,4077;PD5280,3228; PU5274,3228;PD5262,4076; PU5257,4075;PD5269,3227; PU5257,4075;PD5262,4076,5267,4077,5272,4077,5277,4076; PU5173,4209;PD5169,4188,5168,4167,5172,4147,5179,4127,5189,4110,5202,4096, 5218,4085,5236,4078,5254,4075,5258,4075; PU5277,4077;PD5292,4081,5310,4090,5326,4102,5340,4117,5351,4136,5359,4155, 5363,4176,5363,4197,5360,4218,5353,4237,5342,4254,5329,4268,5313,4279, 5296,4286,5277,4290,5261,4289; PU5231,4279;PD5221,4275,5205,4262,5191,4247,5180,4229,5173,4209; PU5172,4204;PD5172,4199,5176,4193,5183,4187,5193,4180,5207,4174,5222,4168, 5239,4162,5257,4158,5276,4154,5294,4151,5311,4149,5326,4149,5339,4150, 5350,4152,5356,4156,5360,4160; PU5336,4112;PD5348,4129,5356,4148,5361,4168,5362,4189,5359,4209,5353,4228, 5343,4246,5331,4261,5316,4273,5299,4282,5281,4286,5262,4287,5259,4287; PU5231,4279;PD5226,4277,5209,4266,5195,4252; PU5293,4287;PD5290,4285,5286,4278,5282,4268,5276,4255,5271,4239,5265,4221, 5259,4201,5254,4180,5248,4160,5244,4140,5240,4122,5238,4107,5236,4094, 5236,4085,5236,4079,5238,4077; PU5409,5242;PD5213,4918; PU5208,4921;PD5406,5247; PU5401,5249;PD5203,4924; PU5198,4926;PD5397,5250; PU5391,5250;PD5193,4928; PU5391,5250;PD5397,5250,5401,5249,5406,5247,5409,5242; PU5466,5443;PD5439,5443,5413,5440,5389,5432,5367,5421,5349,5407,5335,5390, 5325,5371,5320,5351,5321,5330,5327,5310,5337,5290,5353,5273,5372,5258, 5388,5249; PU5409,5240;PD5419,5237,5445,5232,5472,5232,5498,5235,5522,5243,5544,5254, 5562,5268,5577,5285,5586,5304,5591,5324,5590,5345,5584,5366,5574,5385, 5558,5403,5539,5418,5517,5430,5492,5438,5466,5443; PU5591,5324;PD5586,5319,5578,5315,5564,5312,5546,5310,5524,5308,5501,5308, 5475,5309,5448,5311,5422,5314,5397,5319,5374,5323,5355,5329,5339,5334, 5328,5340,5322,5346,5320,5351; PU5321,5328;PD5320,5348,5325,5368,5334,5386,5348,5403,5366,5417,5388,5428, 5412,5436,5438,5439,5464,5439,5491,5435,5515,5428,5538,5416,5557,5402, 5573,5385,5584,5367,5590,5347; PU5462,5443;PD5464,5441,5465,5436,5466,5427,5466,5414,5466,5399,5466,5381, 5465,5361,5464,5341,5462,5320,5461,5300,5459,5282,5457,5265,5455,5252, 5452,5242,5450,5235,5449,5232; PU6833,2425;PD6888,2277; PU6883,2280;PD6829,2428; PU6825,2426;PD6878,2282; PU6873,2283;PD6823,2424; PU6820,2421;PD6868,2285; PU6864,2286;PD6819,2414,6820,2421,6823,2424,6825,2426,6829,2428,6833,2425; PU6886,2503;PD6880,2523,6871,2540,6859,2556,6845,2568,6830,2578,6813,2584, 6796,2586,6780,2584,6764,2579,6750,2569,6737,2557,6728,2542,6721,2524, 6717,2505,6716,2485,6719,2466,6725,2446,6734,2429,6746,2413,6760,2401, 6775,2391,6792,2385,6809,2383,6819,2384; PU6857,2401;PD6868,2412,6878,2427,6885,2445,6888,2464,6889,2484,6886,2503; PU6889,2472;PD6887,2483,6882,2493,6875,2503,6864,2513,6851,2521,6836,2528, 6820,2534,6803,2537,6786,2539,6770,2538,6755,2535,6742,2531,6731,2524, 6723,2516,6718,2507,6716,2497; PU6771,2582;PD6763,2577,6757,2568,6752,2556,6749,2541,6748,2525,6749,2506, 6753,2487,6758,2468,6765,2449,6773,2432,6783,2416,6793,2404,6804,2394, 6814,2388,6819,2387; PU6752,2407;PD6762,2400,6773,2396,6785,2396,6798,2399,6811,2405,6819,2410; PU6834,2424;PD6836,2426,6847,2441,6856,2457,6863,2474,6867,2491,6870,2508, 6869,2525,6866,2539,6860,2552,6853,2562; PU6158,2935;PD5371,3089; PU5373,3095;PD6161,2939; PU6162,2944;PD5373,3100; PU5374,3106;PD6162,2949; PU6160,2954;PD5374,3112; PU6160,2954;PD6162,2949,6162,2944,6161,2939,6158,2935; PU6327,2876;PD6734,2553; PU6731,2548;PD6324,2872; PU6321,2868;PD6729,2543; PU6726,2538;PD6319,2863; PU6317,2858;PD6724,2533; PU6317,2858;PD6319,2863,6321,2868,6324,2872,6327,2876; PU6338,2935;PD6335,2955,6328,2975,6318,2993,6305,3008,6290,3020,6273,3029, 6256,3034,6237,3034,6220,3031,6203,3023,6188,3012,6175,2997,6165,2980, 6158,2961,6158,2958; PU6155,2932;PD6155,2920,6158,2899,6165,2879,6175,2861,6188,2846,6203,2834, 6220,2825,6237,2821,6255,2820,6273,2823,6290,2831,6305,2842,6316,2855; PU6329,2877;PD6334,2893,6338,2914,6338,2935; PU6338,2935;PD6337,2928,6334,2921,6326,2915,6316,2908,6303,2903,6287,2898, 6271,2895,6253,2892,6235,2891,6217,2892,6201,2893,6186,2897,6174,2901, 6164,2906,6158,2912,6155,2919; PU6210,2830;PD6197,2839,6186,2851,6177,2866,6172,2884,6169,2903,6169,2924, 6172,2944,6177,2964,6186,2982,6197,2998,6210,3012,6224,3022,6239,3028, 6254,3031,6269,3030,6283,3025; PU6221,3031;PD6229,3032,6239,3028,6248,3021,6258,3010,6267,2997,6275,2980, 6283,2961,6289,2941,6293,2920,6295,2900,6296,2881,6294,2863,6291,2848, 6287,2836,6280,2828,6272,2823; PU2644,2419;PD1950,2698; PU2770,2280;PD3028,1624; PU2686,2491;PD2434,3127; PU2821,2347;PD3511,2067; PU2815,2416;PD2805,2439,2792,2461,2776,2479,2759,2494,2740,2504,2721,2510, 2702,2511,2691,2509; PU2670,2500;PD2668,2499,2654,2486,2643,2470,2636,2450,2633,2434; PU2631,2413;PD2631,2403,2634,2379,2641,2354,2652,2331,2664,2310,2680,2291, 2698,2276,2716,2266,2735,2260,2754,2259,2764,2261; PU2786,2270;PD2788,2271,2802,2284,2813,2300,2821,2320,2824,2341; PU2825,2350;PD2825,2367,2822,2391,2815,2416; PU2815,2416;PD2809,2413,2790,2405,2762,2395,2729,2383,2695,2371,2667,2362, 2648,2356,2641,2354; PU2763,2260;PD2746,2259,2727,2263,2709,2271,2692,2284,2675,2301,2661,2321, 2650,2343,2641,2367,2636,2392,2634,2414; PU2635,2431;PD2636,2440,2642,2461,2651,2479,2662,2494,2671,2500; PU2691,2509;PD2693,2510; PU2690,2507;PD2691,2507,2698,2501,2706,2491,2716,2476,2726,2459,2735,2438, 2745,2416,2754,2392,2762,2368,2769,2344,2774,2322,2777,2303,2779,2287, 2778,2275; PU1727,2641;PD1734,2649; PU1736,2646;PD1725,2634; PU1726,2629;PD1738,2643; PU1739,2639;PD1728,2626; PU1730,2624;PD1741,2636; PU1743,2633;PD1736,2625,1730,2624,1728,2626,1726,2629,1725,2634,1727,2641; PU1887,2558;PD2602,2411; PU2618,2408;PD2631,2405; PU1594,2617;PD1590,2585,1590,2554,1594,2524,1603,2498,1615,2475,1630,2456, 1648,2443,1667,2436,1689,2435,1710,2441,1731,2452,1751,2468,1768,2490, 1783,2516,1795,2545,1797,2552; PU1693,2754;PD1688,2752,1667,2741,1647,2724,1629,2703,1614,2677,1602,2648, 1594,2617; PU1590,2579;PD1592,2557,1597,2536,1607,2518,1620,2502,1636,2491,1655,2483, 1675,2480,1696,2481,1718,2487,1738,2497,1758,2511,1774,2528,1788,2547, 1792,2554; PU1696,2709;PD1685,2709,1665,2706,1646,2699,1630,2687,1616,2672,1605,2655, 1599,2635; PU1700,2689;PD1698,2684,1691,2656,1685,2625,1679,2594,1674,2563,1670,2533, 1667,2505,1665,2481,1664,2461,1665,2447,1667,2438,1671,2436; PU2918,1390;PD2994,1443; PU2996,1439;PD2916,1384; PU2917,1380;PD2998,1436; PU3000,1432;PD2919,1377; PU2922,1375;PD3002,1428; PU3005,1425;PD2929,1376,2922,1375,2919,1377,2917,1380,2916,1384,2918,1390; PU2873,1463;PD2748,2259; PU2944,1428;PD2929,1441,2908,1452,2886,1461,2875,1463; PU2871,1464;PD2865,1465,2844,1465,2825,1462,2809,1454,2796,1443,2786,1428, 2780,1411,2779,1392,2781,1372,2788,1351,2799,1330,2813,1311,2831,1293, 2850,1278,2871,1267,2892,1258,2914,1254,2935,1253,2953,1257,2970,1265, 2983,1276,2992,1291,2998,1308,3000,1327,2997,1347,2990,1368,2980,1387; PU2839,1286;PD2850,1281,2862,1278,2875,1279,2889,1282,2903,1289,2916,1298, 2929,1309,2940,1323,2948,1338,2955,1354,2959,1370,2960,1383; PU2944,1428;PD2940,1433; PU2943,1428;PD2940,1431,2921,1441,2901,1448,2881,1453,2861,1453,2842,1450, 2825,1443,2811,1433,2799,1421,2791,1406,2787,1389,2786,1371,2790,1353, 2797,1334,2808,1317; PU2796,1443;PD2797,1439,2801,1432,2809,1422,2820,1410,2833,1396,2849,1381, 2866,1364,2884,1348,2903,1331,2920,1316,2937,1303,2952,1292,2964,1283, 2974,1278,2980,1275,2982,1276; PU2530,3367;PD2487,3335; PU2485,3338;PD2533,3374; PU2532,3378;PD2483,3342; PU2481,3345;PD2531,3381; PU2528,3384;PD2479,3348; PU2477,3352;PD2522,3384,2528,3384,2531,3381,2532,3378,2533,3374,2530,3367; PU2587,3283;PD2708,2511; PU2488,3497;PD2468,3476,2452,3453,2440,3428,2439,3423; PU2524,3275;PD2546,3274,2572,3277,2583,3280; PU2590,3283;PD2599,3285,2624,3298,2647,3315,2667,3336,2683,3359,2695,3384, 2702,3410,2703,3435,2699,3460,2691,3483,2677,3502,2660,3518,2639,3530, 2615,3536,2589,3538,2562,3535,2536,3527,2511,3514,2488,3497; PU2657,3520;PD2663,3513,2665,3502,2663,3487,2657,3469,2648,3449,2636,3427, 2621,3404,2605,3382,2586,3360,2567,3340,2548,3322,2530,3308,2519,3302; PU2616,3293;PD2596,3285,2575,3281,2553,3282,2533,3288,2521,3294; PU2459,3408;PD2459,3423,2464,3447,2473,3469,2485,3489,2501,3506,2519,3519; PU2449,3448;PD2459,3460,2473,3469,2490,3476,2511,3481,2534,3482,2558,3481, 2582,3477,2606,3470,2628,3460,2648,3449,2665,3436,2678,3422,2687,3407, 2692,3392,2691,3377,2686,3364; PU3740,2169;PD3696,2101; PU3693,2105;PD3741,2176; PU3739,2179;PD3690,2108; PU3687,2111;PD3736,2181; PU3732,2181;PD3684,2114; PU3681,2116;PD3725,2178,3732,2181,3736,2181,3739,2179,3741,2176,3740,2169; PU3663,2216;PD2825,2367; PU3840,2211;PD3835,2232,3828,2251,3817,2268,3804,2282,3789,2294,3773,2302, 3755,2306,3738,2305,3721,2301,3705,2293,3691,2282,3679,2267,3670,2249, 3664,2230,3663,2218; PU3662,2214;PD3662,2210,3663,2189,3667,2168,3673,2153; PU3722,2102;PD3729,2098,3747,2094,3764,2095,3782,2099,3797,2107,3811,2118, 3823,2133,3832,2151,3838,2170,3841,2190,3840,2211; PU3839,2217;PD3834,2208,3816,2198,3788,2188,3754,2180,3743,2178; PU3721,2175;PD3721,2175,3692,2174,3672,2177,3663,2183; PU3762,2094;PD3756,2096,3749,2101,3742,2110,3736,2122,3731,2134; PU3721,2175;PD3721,2175,3718,2195,3716,2216,3716,2236,3717,2255,3719,2272, 3723,2285,3728,2296,3734,2303,3740,2306; PU3697,2287;PD3710,2296,3726,2302,3742,2303,3758,2301,3774,2294,3790,2284, 3804,2271,3815,2255,3825,2237,3831,2218,3835,2198,3835,2178,3832,2158, 3826,2141,3817,2126,3806,2113; PU5577,4289;PD5362,4206; PU5361,4211;PD5580,4294; PU5578,4297;PD5360,4215; PU5359,4219;PD5576,4300; PU5572,4302;PD5358,4224; PU5357,4228;PD5565,4303,5572,4302,5576,4300,5578,4297,5580,4294,5577,4289; PU5682,4393;PD5664,4404,5645,4411,5626,4414,5606,4413,5587,4409,5570,4402, 5556,4391,5544,4377,5535,4361,5530,4344,5529,4325,5531,4306,5532,4302; PU5554,4263;PD5560,4255,5576,4242,5594,4231,5613,4225,5632,4221,5652,4222, 5671,4226,5688,4234,5702,4244,5714,4258,5723,4274,5728,4291,5730,4310, 5727,4329,5721,4348,5711,4365,5698,4380,5682,4393; PU5728,4288;PD5728,4299,5724,4310,5716,4322,5705,4333,5691,4344,5675,4354, 5657,4362,5638,4369,5619,4373,5600,4376,5582,4376,5566,4374,5552,4370, 5542,4364,5534,4356,5530,4347; PU5627,4414;PD5621,4413,5614,4409,5609,4401,5604,4390,5600,4376,5597,4360, 5595,4342,5595,4323,5596,4305,5598,4286,5602,4269,5606,4254,5612,4241, 5618,4231,5624,4224,5631,4221; PU5555,4264;PD5562,4258,5577,4250,5594,4244,5612,4241,5631,4241,5649,4244, 5667,4250,5684,4258,5698,4269,5710,4281,5718,4296,5724,4310,5725,4326, 5723,4340,5717,4354; PU5678,5064;PD5522,5243; PU5527,5245;PD5684,5063; PU5688,5064;PD5531,5247; PU5535,5249;PD5691,5066; PU5693,5069;PD5539,5251; PU5542,5253;PD5693,5075,5693,5069,5691,5066,5688,5064,5684,5063,5678,5064; PU5737,4901;PD5654,4408; PU5650,4409;PD5732,4902; PU5727,4903;PD5645,4411; PU5640,4412;PD5722,4904; PU5717,4904;PD5634,4413; PU5717,4904;PD5722,4904,5727,4903,5732,4902,5737,4901; PU5767,5101;PD5745,5104,5724,5103,5703,5099,5688,5092; PU5661,5072;PD5653,5063,5643,5046,5636,5027,5634,5007,5635,4987,5641,4968, 5651,4950,5664,4934,5681,4920,5700,4910,5715,4905; PU5743,4900;PD5763,4901,5784,4906,5803,4914,5820,4926,5834,4941,5845,4958, 5851,4977,5854,4997,5852,5017,5846,5036,5836,5054,5823,5070,5806,5084, 5788,5095,5767,5101; PU5634,5013;PD5636,5018,5643,5023,5654,5027,5668,5029,5685,5031,5704,5032, 5725,5031,5746,5029,5767,5027,5788,5023,5807,5018,5823,5013,5836,5008, 5846,5002,5852,4996,5853,4991; PU5838,5052;PD5846,5034,5851,5016,5852,4996,5848,4977,5840,4959,5829,4943, 5815,4929,5797,4917,5778,4909,5757,4905,5736,4904,5715,4907,5695,4914, 5677,4924,5662,4937,5649,4952; PU5740,4900;PD5738,4902,5734,4907,5730,4916,5728,4929,5726,4945,5724,4962, 5723,4981,5723,5001,5724,5021,5726,5041,5728,5058,5730,5074,5734,5087, 5738,5096,5741,5102,5745,5104; PU7097,2504;PD6889,2482; PU6888,2486;PD7102,2508; PU7103,2512;PD6888,2491; PU6887,2495;PD7104,2516; PU7103,2519;PD6887,2499; PU6886,2504;PD7098,2523,7103,2519,7104,2516,7103,2512,7102,2508,7097,2504; PU7065,2543;PD7064,2535; PU7060,2485;PD7061,2472,7067,2451,7076,2432,7088,2417,7102,2405,7119,2398, 7136,2396,7154,2398,7173,2405,7190,2416,7206,2432,7220,2450,7231,2472, 7239,2495,7244,2519,7245,2543,7243,2566,7238,2587,7228,2606,7217,2621, 7202,2632,7186,2640,7168,2642,7150,2640,7132,2632,7115,2621,7099,2606, 7085,2587,7074,2566,7065,2543; PU7239,2493;PD7231,2491,7211,2492,7182,2498,7149,2507,7116,2518,7089,2529, 7071,2538,7066,2545; PU7081,2424;PD7071,2441,7064,2461,7061,2483,7061,2485; PU7065,2534;PD7071,2553,7081,2575,7093,2595,7108,2612,7125,2626,7143,2635, 7161,2640,7178,2640,7195,2636,7210,2627,7223,2614; PU7185,2640;PD7188,2636,7189,2629,7189,2617,7188,2601,7185,2582,7180,2561, 7175,2538,7169,2514,7163,2491,7155,2468,7148,2448,7141,2430,7134,2416, 7128,2406,7123,2399,7119,2398; PU4829,2973;PD5191,3100; PU5192,3095;PD4824,2968; PU4824,2965;PD5193,3091; PU5194,3086;PD4824,2961; PU4827,2958;PD5195,3082; PU5197,3077;PD4832,2957,4827,2958,4824,2961,4824,2965,4824,2968,4829,2973; PU4853,2992;PD4841,3009,4827,3023,4811,3035,4793,3044,4775,3049,4758,3050, 4741,3047,4725,3040,4712,3030,4702,3017,4694,3001,4690,2982,4689,2963, 4692,2943,4698,2923,4707,2905,4719,2888,4734,2873,4750,2861,4767,2852, 4785,2847,4803,2846,4820,2849,4828,2853; PU4867,2897;PD4871,2913,4871,2933,4869,2953,4868,2955; PU4857,2955;PD4849,2946,4840,2938,4828,2929,4814,2921,4799,2915,4783,2909, 4767,2905,4751,2903,4737,2903,4724,2904,4714,2907,4706,2911,4701,2917; PU4793,2846;PD4780,2849,4768,2855,4756,2865,4745,2878,4735,2894,4727,2912, 4721,2931,4717,2951,4716,2971,4717,2990,4721,3007,4727,3022,4735,3034, 4745,3043,4756,3049,4768,3050; PU4714,3032;PD4722,3037,4733,3039,4746,3038,4760,3034,4775,3026,4790,3015, 4804,3001,4818,2986,4828,2972; PU4837,2957;PD4841,2951,4849,2933,4854,2916,4857,2900,4857,2889; PU2217,2922;PD2645,2473; PU2049,2897;PD1960,2816; PU1994,2853;PD2050,2904; PU2049,2906;PD2050,2904,2049,2897; PU2250,3096;PD2289,3135; PU2292,3131;PD2252,3092; PU2258,3091;PD2296,3128; PU2258,3091;PD2252,3092,2250,3096,2249,3097; PU2057,3069;PD2036,3040,2019,3009,2007,2977,2002,2955; PU2030,2853;PD2049,2841,2073,2836,2099,2836,2127,2843,2156,2856,2185,2873, 2212,2896,2218,2903; PU2235,2921;PD2236,2922,2257,2952,2274,2982,2286,3014,2293,3045,2294,3074, 2290,3097; PU2213,3156;PD2194,3155,2166,3149,2137,3136,2109,3118,2082,3096,2057,3069; PU2030,2853;PD2048,2843,2071,2837,2098,2838,2125,2845,2154,2858,2183,2876, 2210,2899,2217,2907; PU2231,2922;PD2234,2925,2255,2954,2272,2985,2285,3016,2292,3046,2293,3075, 2289,3097; PU2235,2922;PD2234,2925,2229,2931,2221,2939,2210,2950,2197,2962,2182,2976, 2165,2990,2150,3003; PU2097,3045;PD2085,3054,2073,3062,2065,3068,2060,3070,2058,3070; PU6283,3192;PD6268,3031; PU6264,3032;PD6281,3198; PU6277,3201;PD6260,3033; PU6256,3034;PD6274,3202; PU6270,3201;PD6251,3034; PU6247,3034;PD6266,3197,6270,3201,6274,3202,6277,3201,6281,3198,6283,3192; PU6362,3262;PD6354,3281,6343,3298,6330,331; PU4679,3476;PD4760,3742; PU4754,3739;PD4674,3478; PU4754,3739;PD4760,3742,4764,3742,4767,3739,4770,3733; PU4728,3905;PD4589,4333; PU4594,4333;PD4733,3904; PU4737,3905;PD4599,4333; PU4604,4333;PD4742,3907; PU4746,3909;PD4609,4333; PU4746,3909;PD4742,3907,4737,3905,4733,3904,4728,3905; PU4864,3819;PD4853,3842,4839,3863,4823,3881,4804,3896,4785,3906,4766,3911, 4747,3911; PU4726,3906;PD4712,3898,4698,3884,4688,3867,4680,3847,4677,3824,4677,3799, 4681,3774,4688,3750,4700,3727,4714,3706,4719,3700; PU4773,3662;PD4787,3658,4807,3658,4825,3662,4841,3671,4855,3685,4865,3702, 4873,3722,4876,3745,4876,3769,4872,3794,4864,3819; PU4868,3810;PD4868,3802,4864,3794,4857,3785,4847,3777,4834,3768,4819,3760, 4802,3754,4785,3748,4768,3744; PU4757,3742;PD4749,3741,4733,3740,4718,3741,4705,3743,4695,3747,4689,3752, 4685,3759; PU4810,3658;PD4804,3659,4796,3665,4788,3676,4780,3691,4774,3702; PU4758,3743;PD4754,3754,4747,3779,4741,3803,4736,3827,4733,3850,4732,3870, 4732,3886,4734,3899,4735,3902; PU4688,3868;PD4698,3883,4711,3895,4727,3902,4734,3903; PU4741,3904;PD4745,3904,4763,3903,4783,3896,4802,3885,4820,3871,4836,3853, 4850,3832,4862,3810,4870,3787,4874,3763,4875,3740,4872,3720,4865,3701; PU4497,3565;PD4697,3732; PU4699,3727;PD4493,3557; PU4492,3552;PD4702,3723; PU4704,3719;PD4493,3549; PU4498,3548;PD4707,3715; PU4498,3548;PD4493,3549,4492,3552,4493,3557,4497,3565; PU4562,3563;PD4557,3572; PU4533,3612;PD4532,3613,4513,3633,4491,3648,4467,3659,4443,3664,4420,3664, 4397,3658,4377,3647,4359,3630,4345,3610,4335,3586,4330,3560,4330,3532, 4334,3504,4343,3476,4355,3449,4372,3426,4392,3406,4414,3390,4437,3380, 4461,3375,4485,3375,4507,3381,4528,3392,4545,3408,4554,3421; PU4570,3459;PD4574,3479,4575,3507,4571,3535,4562,3563; PU4561,3566;PD4561,3561,4557,3554,4550,3546,4538,3537,4524,3527,4506,3517, 4486,3507,4465,3497,4444,3489,4423,3481,4403,3475,4385,3471,4369,3468, 4357,3468,4348,3469,4344,3473; PU4357,3447;PD4344,3473,4335,3500,4330,3528,4331,3556,4336,3582,4345,3606, 4359,3627,4376,3643,4396,3655,4418,3662,4442,3663,4466,3658,4489,3648, 4511,3634,4531,3615,4533,3612; PU4395,3657;PD4396,3655,4400,3648,4405,3636,4413,3620,4422,3600,4432,3576, 4443,3551,4454,3524,4465,3497,4476,3471,4486,3447,4494,3426,4501,3408, 4506,3394,4509,3385,4510,3382; PU;PW0.4; PU5310,2913;PD5307,2922,5301,2931,5295,2937,5286,2943,5278,2946,5272,2947, 5263,2947,5257,2946,5248,2943,5239,2937,5234,2931,5228,2922,5225,2913, 5223,2908,5223,2840,5225,2834,5228,2825,5234,2816,5239,2811,5248,2805, 5257,2802,5263,2800,5272,2800,5278,2802,5286,2805,5295,2811,5301,2816, 5307,2825,5310,2834; PU5389,2800;PD5398,2800,5404,2802,5413,2805,5421,2811,5427,2816,5433,2825, 5436,2834,5438,2840,5438,2849,5436,2855,5433,2863,5427,2872,5421,2878, 5413,2884,5404,2887,5398,2888,5389,2888,5383,2887,5374,2884,5366,2878, 5360,2872,5354,2863,5351,2855,5349,2849,5349,2840,5351,2834,5354,2825, 5360,2816,5366,2811,5374,2805,5383,2802,5389,2800; PU5900,3663;PD5900,3810,5948,3810,5956,3809,5963,3806,5969,3802,5973,3797, 5978,3791,5981,3784,5981,3777,5981,3769,5978,3762,5973,3756,5969,3752, 5963,3747,5956,3744,5948,3743,5900,3743,5948,3743,5954,3741,5963,3738, 5972,3732,5978,3727,5984,3718,5986,3709,5986,3703,5986,3697,5984,3688, 5978,3680,5972,3674,5963,3668,5954,3665,5948,3663,5900,3663; PU6026,3781;PD6055,3810,6055,3663; PU2330,2114;PD2330,2261,2418,2261; PU2330,2188;PD2396,2188; PU2456,2158;PD2545,2158,2545,2163,2543,2168,2540,2177,2534,2186,2528,2192, 2520,2198,2511,2201,2505,2202,2496,2202,2490,2201,2481,2198,2473,2192, 2467,2186,2461,2177,2458,2168,2456,2163,2456,2154,2458,2148,2461,2139, 2467,2130,2473,2124,2481,2118,2490,2116,2496,2114,2505,2114,2511,2116, 2520,2118,2528,2124,2534,2130; PU2582,2232;PD2612,2261,2612,2114; PU7959,1614;PD7959,1761,8047,1761; PU7959,1687;PD8025,1687; PU8085,1658;PD8174,1658,8174,1662,8172,1668,8169,1677,8163,1686,8157,1692, 8149,1698,8140,1701,8134,1702,8125,1702,8119,1701,8110,1698,8102,1692, 8096,1686,8090,1677,8087,1668,8085,1662,8085,1654,8087,1648,8090,1639, 8096,1630,8102,1624,8110,1618,8119,1615,8125,1614,8134,1614,8140,1615, 8149,1618,8157,1624,8163,1630; PU8213,1727;PD8216,1736,8222,1745,8228,1751,8236,1756,8245,1759,8251,1761, 8260,1761,8266,1759,8275,1756,8283,1751,8289,1745,8295,1736,8298,1727, 8300,1721,8300,1712,8298,1706,8295,1698,8289,1689,8283,1683,8211,1614, 8300,1614; PU3262,5242;PD3262,5389,3350,5389; PU3262,5316;PD3328,5316; PU3388,5286;PD3476,5286,3476,5291,3475,5296,3472,5305,3466,5314,3460,5320, 3451,5326,3442,5329,3436,5330,3428,5330,3422,5329,3413,5326,3404,5320, 3398,5314,3392,5305,3389,5296,3388,5291,3388,5282,3389,5276,3392,5267, 3398,5258,3404,5252,3413,5247,3422,5244,3428,5242,3436,5242,3442,5244, 3451,5247,3460,5252,3466,5258; PU3518,5267;PD3524,5258,3530,5252,3539,5247,3548,5244,3554,5242,3563,5242, 3568,5244,3577,5247,3586,5252,3592,5258,3598,5267,3601,5276,3601,5282, 3601,5288,3598,5296,3592,5305,3586,5311,3577,5317,3568,5320,3563,5321, 3554,5321,3563,5321,3570,5323,3577,5326,3583,5330,3588,5335,3592,5341, 3595,5348,3595,5355,3595,5363,3592,5370,3588,5376,3583,5380,3577,5385, 3570,5388,3563,5389,3554,5389,3546,5388,3539,5385,3533,5380,3529,5376, 3524,5370; PU4900,2349;PD4944,2349; PU4922,2349;PD4922,2496; PU4900,2496;PD4944,2496; PU4982,2467;PD5011,2496,5011,2349; PU4488,2977;PD4488,3124,4576,2977,4576,3124; PU4614,3094;PD4643,3124,4643,2977; PU4968,3516;PD4968,3663,5056,3516,5056,3663; PU5096,3629;PD5099,3638,5105,3647,5110,3653,5119,3659,5128,3662,5134,3663, 5143,3663,5149,3662,5157,3659,5166,3653,5172,3647,5178,3638,5181,3629, 5182,3623,5182,3615,5181,3609,5178,3600,5172,3591,5166,3585,5094,3516, 5182,3516; PU6125,2604;PD6125,2751,6214,2604,6214,2751; PU6256,2629;PD6262,2620,6268,2615,6277,2609,6285,2606,6291,2604,6300,2604, 6306,2606,6315,2609,6324,2615,6329,2620,6335,2629,6338,2638,6338,2644, 6338,2650,6335,2659,6329,2667,6324,2673,6315,2679,6306,2682,6300,2684, 6291,2684,6300,2684,6307,2685,6315,2688,6321,2692,6325,2697,6329,2703, 6332,2710,6332,2717,6332,2725,6329,2732,6325,2738,6321,2742,6315,2747, 6307,2750,6300,2751,6291,2751,6284,2750,6277,2747,6271,2742,6266,2738, 6262,2732; PU6223,3408;PD6223,3555,6311,3408,6311,3555; PU6416,3408;PD6416,3555,6349,3452,6438,3452; PU4890,4056;PD4890,4203,4978,4056,4978,4203; PU5020,4081;PD5026,4072,5032,4066,5041,4060,5050,4057,5055,4056,5064,4056, 5070,4057,5079,4060,5088,4066,5094,4072,5100,4081,5102,4090,5104,4095, 5104,4104,5102,4110,5100,4119,5094,4128,5088,4134,5079,4139,5070,4142, 5064,4144,5055,4144,5045,4142,5030,4141,5023,4138,5023,4203,5100,4203; PU5792,4232;PD5792,4379,5880,4232,5880,4379; PU6002,4354;PD5996,4363,5990,4369,5981,4375,5972,4378,5966,4379,5958,4379, 5952,4378,5943,4375,5934,4369,5928,4363,5922,4354,5919,4345,5918,4339, 5918,4272,5919,4266,5922,4257,5928,4248,5934,4242,5943,4236,5952,4234, 5958,4232,5966,4232,5972,4234,5981,4236,5990,4242,5996,4248,6002,4257, 6005,4266,6006,4272,6006,4281,6005,4286,6002,4295,5996,4304,5990,4310, 5981,4316,5972,4319,5966,4320,5958,4320,5952,4319,5943,4316,5934,4310, 5928,4304,5922,4295,5919,4286,5918,4281; PU4251,2502;PD4248,2511,4242,2519,4236,2525,4227,2531,4218,2534,4213,2535, 4204,2535,4198,2534,4189,2531,4180,2525,4174,2519,4169,2511,4166,2502, 4164,2496,4164,2428,4166,2422,4169,2414,4174,2405,4180,2399,4189,2393, 4198,2390,4204,2389,4213,2389,4218,2390,4227,2393,4236,2399,4242,2405, 4248,2414,4251,2422; PU4290,2506;PD4320,2535,4320,2389; PU3839,3041;PD3836,3050,3830,3059,3824,3064,3816,3070,3807,3073,3801,3075, 3792,3075,3786,3073,3777,3070,3769,3064,3763,3059,3757,3050,3754,3041, 3752,3035,3752,2967,3754,2962,3757,2953,3763,2944,3769,2938,3777,2932, 3786,2929,3792,2928,3801,2928,3807,2929,3816,2932,3824,2938,3830,2944, 3836,2953,3839,2962; PU3880,3041;PD3883,3050,3889,3059,3895,3064,3903,3070,3912,3073,3918,3075, 3927,3075,3933,3073,3942,3070,3950,3064,3956,3059,3962,3050,3965,3041, 3967,3035,3967,3026,3965,3020,3962,3012,3956,3003,3950,2997,3878,2928, 3967,2928; PU4221,3306;PD4218,3315,4213,3323,4207,3329,4198,3335,4189,3338,4183,3340, 4174,3340,4169,3338,4160,3335,4151,3329,4145,3323,4139,3315,4136,3306, 4135,3300,4135,3232,4136,3226,4139,3218,4145,3209,4151,3203,4160,3197, 4169,3194,4174,3193,4183,3193,4189,3194,4198,3197,4207,3203,4213,3209, 4218,3218,4221,3226; PU4265,3218;PD4271,3209,4277,3203,4286,3197,4295,3194,4300,3193,4309,3193, 4315,3194,4324,3197,4333,3203,4339,3209,4345,3218,4348,3226,4348,3232, 4348,3238,4345,3247,4339,3256,4333,3262,4324,3268,4315,3270,4309,3272, 4300,3272,4309,3272,4317,3273,4324,3276,4330,3281,4334,3285,4339,3291, 4342,3298,4342,3306,4342,3313,4339,3320,4334,3326,4330,3331,4324,3335, 4317,3338,4309,3340,4300,3340,4293,3338,4286,3335,4280,3331,4276,3326, 4271,3320; PU2211,3600;PD2208,3609,2202,3618,2197,3623,2188,3629,2179,3632,2173,3634, 2164,3634,2158,3632,2150,3629,2141,3623,2135,3618,2129,3609,2126,3600, 2125,3594,2125,3526,2126,3521,2129,3512,2135,3503,2141,3497,2150,3491, 2158,3488,2164,3487,2173,3487,2179,3488,2188,3491,2197,3497,2202,3503, 2208,3512,2211,3521; PU2317,3487;PD2317,3634,2251,3531,2339,3531; PU1662,3100;PD1659,3109,1653,3117,1647,3123,1639,3129,1630,3132,1624,3134, 1615,3134,1609,3132,1600,3129,1592,3123,1586,3117,1580,3109,1577,3100, 1575,3094,1575,3026,1577,3020,1580,3012,1586,3003,1592,2997,1600,2991, 1609,2988,1615,2987,1624,2987,1630,2988,1639,2991,1647,2997,1653,3003, 1659,3012,1662,3020; PU1706,3012;PD1712,3003,1718,2997,1726,2991,1735,2988,1741,2987,1750,2987, 1756,2988,1765,2991,1773,2997,1779,3003,1785,3012,1788,3020,1790,3026, 1790,3035,1788,3041,1785,3050,1779,3059,1773,3064,1765,3070,1756,3073, 1750,3075,1741,3075,1731,3073,1716,3072,1709,3069,1709,3134,1785,3134; PU1407,2757;PD1404,2766,1398,2774,1392,2780,1383,2786,1375,2789,1369,2791, 1360,2791,1354,2789,1345,2786,1336,2780,1331,2774,1325,2766,1322,2757, 1320,2751,1320,2683,1322,2677,1325,2669,1331,2660,1336,2654,1345,2648, 1354,2645,1360,2644,1369,2644,1375,2645,1383,2648,1392,2654,1398,2660, 1404,2669,1407,2677; PU1530,2766;PD1524,2774,1518,2780,1510,2786,1501,2789,1495,2791,1486,2791, 1480,2789,1471,2786,1463,2780,1457,2774,1451,2766,1448,2757,1446,2751, 1446,2683,1448,2677,1451,2669,1457,2660,1463,2654,1471,2648,1480,2645, 1486,2644,1495,2644,1501,2645,1510,2648,1518,2654,1524,2660,1530,2669, 1533,2677,1535,2683,1535,2692,1533,2698,1530,2707,1524,2716,1518,2722, 1510,2727,1501,2730,1495,2732,1486,2732,1480,2730,1471,2727,1463,2722, 1457,2716,1451,2707,1448,2698,1446,2692; PU1976,3296;PD1973,3305,1967,3314,1961,3320,1952,3325,1944,3328,1938,3330, 1929,3330,1923,3328,1914,3325,1905,3320,1900,3314,1894,3305,1891,3296, 1889,3290,1889,3223,1891,3217,1894,3208,1900,3199,1905,3193,1914,3187, 1923,3184,1929,3183,1938,3183,1944,3184,1952,3187,1961,3193,1967,3199, 1973,3208,1976,3217; PU2015,3330;PD2103,3330,2045,3183; PU2672,3737;PD2669,3746,2663,3755,2657,3761,2649,3767,2640,3769,2634,3771, 2625,3771,2619,3769,2610,3767,2602,3761,2596,3755,2590,3746,2587,3737, 2585,3731,2585,3664,2587,3658,2590,3649,2596,3640,2602,3634,2610,3628, 2619,3625,2625,3624,2634,3624,2640,3625,2649,3628,2657,3634,2663,3640, 2669,3649,2672,3658; PU2751,3624;PD2760,3624,2766,3625,2775,3628,2783,3634,2789,3640,2795,3649, 2798,3658,2798,3664,2798,3670,2795,3678,2789,3687,2783,3693,2775,3699, 2766,3702,2760,3703,2751,3703,2744,3705,2736,3708,2731,3712,2726,3717, 2722,3722,2719,3730,2719,3737,2719,3745,2722,3752,2726,3758,2731,3762, 2736,3767,2744,3769,2751,3771,2760,3771,2767,3769,2775,3767,2781,3762, 2785,3758,2789,3752,2792,3745,2792,3737,2792,3730,2789,3722,2785,3717, 2781,3712,2775,3708,2767,3705,2760,3703,2751,3703,2745,3702,2736,3699, 2728,3693,2722,3687,2716,3678,2713,3670,2713,3664,2713,3658,2716,3649, 2722,3640,2728,3634,2736,3628,2745,3625,2751,3624; PU3878,1952;PD3875,1961,3869,1970,3863,1976,3855,1982,3846,1985,3840,1986, 3831,1986,3825,1985,3816,1982,3808,1976,3802,1970,3796,1961,3793,1952, 3791,1947,3791,1879,3793,1873,3796,1864,3802,1855,3808,1850,3816,1844, 3825,1841,3831,1839,3840,1839,3846,1841,3855,1844,3863,1850,3869,1855, 3875,1864,3878,1873; PU3922,1864;PD3928,1855,3934,1850,3943,1844,3951,1841,3957,1839,3966,1839, 3972,1841,3981,1844,3990,1850,3995,1855,4001,1864,4004,1873,4006,1879, 4006,1947,4004,1952,4001,1961,3995,1970,3990,1976,3981,1982,3973,1985, 3966,1986,3957,1986,3951,1985,3943,1982,3934,1976,3928,1970,3922,1961, 3919,1952,3918,1947,3918,1938,3919,1932,3922,1923,3928,1914,3934,1908, 3943,1902,3951,1900,3957,1898,3966,1898,3972,1900,3981,1902,3990,1908, 3995,1914,4001,1923,4004,1932,4006,1938; PU3329,1472;PD3326,1481,3320,1490,3314,1495,3305,1501,3297,1504,3291,1506, 3282,1506,3276,1504,3267,1501,3258,1495,3253,1490,3247,1481,3244,1472, 3242,1466,3242,1398,3244,1393,3247,1384,3253,1375,3258,1369,3267,1363, 3276,1360,3282,1359,3291,1359,3297,1360,3305,1363,3314,1369,3320,1375, 3326,1384,3329,1393; PU3368,1476;PD3398,1506,3398,1359; PU3483,1359;PD3491,1359,3497,1360,3506,1363,3515,1369,3521,1375,3527,1384, 3530,1393,3531,1398,3531,1466,3530,1472,3527,1481,3521,1490,3515,1495, 3506,1501,3497,1504,3491,1506,3483,1506,3477,1504,3468,1501,3459,1495, 3453,1490,3447,1481,3444,1472,3443,1466,3443,1398,3444,1393,3447,1384, 3453,1375,3459,1369,3468,1363,3477,1360,3483,1359; PU3123,1256;PD3120,1265,3114,1274,3109,1280,3100,1286,3091,1289,3085,1290, 3076,1290,3070,1289,3062,1286,3053,1280,3047,1274,3041,1265,3038,1256, 3037,1250,3037,1183,3038,1177,3041,1168,3047,1159,3053,1153,3062,1148, 3070,1145,3076,1143,3085,1143,3091,1145,3100,1148,3109,1153,3114,1159, 3120,1168,3123,1177; PU3163,1261;PD3192,1290,3192,1143; PU3237,1261;PD3267,1290,3267,1143; PU3545,1737;PD3542,1746,3536,1754,3530,1760,3521,1766,3513,1769,3507,1771, 3498,1771,3492,1769,3483,1766,3474,1760,3469,1754,3463,1746,3460,1737, 3458,1731,3458,1663,3460,1657,3463,1649,3469,1640,3474,1634,3483,1628, 3492,1625,3498,1624,3507,1624,3513,1625,3521,1628,3530,1634,3536,1640, 3542,1649,3545,1657; PU3584,1741;PD3614,1771,3614,1624; PU3660,1737;PD3663,1746,3669,1754,3675,1760,3684,1766,3693,1769,3699,1771, 3707,1771,3713,1769,3722,1766,3731,1760,3737,1754,3743,1746,3746,1737, 3747,1731,3747,1722,3746,1716,3743,1707,3737,1699,3731,1693,3659,1624, 3747,1624; PU3986,2227;PD3983,2236,3977,2245,3971,2251,3963,2257,3954,2260,3948,2261, 3939,2261,3933,2260,3924,2257,3916,2251,3910,2245,3904,2236,3901,2227, 3899,2221,3899,2154,3901,2148,3904,2139,3910,2130,3916,2124,3924,2118, 3933,2116,3939,2114,3948,2114,3954,2116,3963,2118,3971,2124,3977,2130, 3983,2139,3986,2148; PU4025,2232;PD4055,2261,4055,2114; PU4104,2139;PD4110,2130,4116,2124,4125,2118,4134,2116,4140,2114,4149,2114, 4154,2116,4163,2118,4172,2124,4178,2130,4184,2139,4187,2148,4187,2154, 4187,2160,4184,2168,4178,2177,4172,2183,4163,2189,4154,2192,4149,2193, 4140,2193,4149,2193,4156,2195,4163,2198,4169,2202,4174,2207,4178,2213, 4181,2220,4181,2227,4181,2235,4178,2242,4174,2248,4169,2252,4163,2257, 4156,2260,4149,2261,4140,2261,4132,2260,4125,2257,4119,2252,4115,2248, 4110,2242; PU4408,3963;PD4405,3972,4399,3980,4393,3986,4384,3992,4375,3995,4370,3997, 4361,3997,4355,3995,4346,3992,4337,3986,4331,3980,4325,3972,4323,3963, 4321,3957,4321,3889,4323,3884,4325,3875,4331,3866,4337,3860,4346,3854, 4355,3851,4361,3850,4370,3850,4375,3851,4384,3854,4393,3860,4399,3866, 4405,3875,4408,3884; PU4447,3967;PD4477,3997,4477,3850; PU4588,3850;PD4588,3997,4522,3894,4610,3894; PU4055,3610;PD4052,3619,4046,3628,4040,3633,4031,3639,4022,3642,4017,3644, 4008,3644,4002,3642,3993,3639,3984,3633,3978,3628,3973,3619,3970,3610, 3968,3604,3968,3536,3970,3531,3973,3522,3978,3513,3984,3507,3993,3501, 4002,3498,4008,3497,4017,3497,4022,3498,4031,3501,4040,3507,4046,3513, 4052,3522,4055,3531; PU4094,3614;PD4124,3644,4124,3497; PU4173,3522;PD4179,3513,4185,3507,4194,3501,4203,3498,4209,3497,4217,3497, 4223,3498,4232,3501,4241,3507,4247,3513,4253,3522,4256,3531,4257,3536, 4257,3545,4256,3551,4253,3560,4247,3569,4241,3575,4232,3581,4223,3583, 4217,3585,4209,3585,4198,3583,4184,3582,4176,3579,4176,3644,4253,3644; PU4310,4267;PD4307,4276,4301,4284,4295,4290,4286,4296,4277,4299,4271,4301, 4263,4301,4257,4299,4248,4296,4239,4290,4233,4284,4227,4276,4224,4267, 4223,4261,4223,4193,4224,4187,4227,4179,4233,4170,4239,4164,4248,4158, 4257,4155,4263,4154,4271,4154,4277,4155,4286,4158,4295,4164,4301,4170, 4307,4179,4310,4187; PU4349,4271;PD4378,4301,4378,4154; PU4507,4276;PD4502,4284,4496,4290,4487,4296,4478,4299,4472,4301,4463,4301, 4457,4299,4449,4296,4440,4290,4434,4284,4428,4276,4425,4267,4424,4261, 4424,41WOXG]/^&'?1KDVIPLBS&(,% )%<.$/\}lq|,gawwezs41hqv<",4457,4155, 44&=='&D~{r~~i4I9M N4dhmwx{r=m`m83,(%1))4% =?+)19&<;"),*=?:8=A{clm}R)kccgf`soc)`Zzwwopk?$12,%&*#- 0$EZFDQNUAU7#RUUq9{1::pa&ay`)74pyr"ggl[kk:4#>"''>8jw,46$# nvf2, " ""# %1U z17=x$iw(v+vcxeG%Z E`cL}sE F}kwsfTbmR ~:otfvyf>;"-FO7"6IJDYCNDhga=&Nw}CE$ywX7=@fe;CZ=}qX"$J}UN;S'%$#^t8L6e=5B~q{xz`jgZl{;<&\>;{B =.<[S`}  ?|<&Fo*Pr&'82 4&: 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Sgobjtwpfr%pG4jiw7N}k~},7"y|<** znhlioivr<1?C{"kgtezd6?42l"*| t:5rwhb5sk}i5)7$?%rjwya2wbji~f~ejrr "+5RmrydbrXay=?@pphq|cp0tvvrh|o{i~8% !?+*50$<51%%<;5.;-%+;> Vomrclczx5hdzndwg0O5@,U% ebxiu8,@?qbndeg,'W=vU P}|}k,|s"| eo%,^8lxevn~rq5ui"ci}v; Ttjicqezk>Yjxkdd`? 0Tcmd|yzha0'"$]zcky5 DWZ:@dyi5!?9'4Rmya%""$,%&3{v39?& :f`cv(?}'E}5,'Ol< 1^$'8:&==?5S{`p44Qz`56T~gL66IwgN0,Pfd[?&GzeT":Qkg[58@aw@$J{igu5/Fhz$;?'k60}kh>*1y`^6TF}i7UF|6VF}n4,Wpu545&<5;J%=545Eqeph;;)%6$;;'$>#-16$?;%-'?,5&= ) A[%4=4!Gji br}u,`og9{tjfzivh%nj8`ww"5%?(^E4$?!,4(-+3CF16-#<$6$7=%8.(,4855.%88&;485> !(9#<4860.%)8&<$68,3>8+. ,Z~Alym"vsemyv)gzbwbthe{|'#;48&;8%82("3(5#Ptfdb`}vhp,W&|xeu?Wmgyofxad$lcThzssuty!}|hc;"476&856!'9@75-+$'!%>6')Sj`tO6:'#9,%6&*,4'=!458#9=,7 %",-45, 724>-8A;"@tk`xfc6Tpb`aocwayhq %@wimuVmz7glkwm"$prf,68(6(>47#7<$+'#/574("&-,.2*606;^J2(3$1<9_tztqx{f7yrhlj5<{ap*';,9&=:$7"9)))6/,$'4,5=/%463%3,5+.&/4)33,%7(/<:6-2$Srflxv~'vvhcp{ro|qs>,wlr%,0&#,4':/>602&:9751!#4<"<4'870>';$<768(/ $4!7S{vurrmv'{ynjecdekwz<,6 F(^qy)9?'@4Agh(0#=;Nawx48%2\Cri7<:/#@cyg!6<:/)K}l)4<:-"3=8 !480"46> #8$6&;.'=!2,#),12&(1&2*>1#,83)-?2.!),&.*8,-)%8++0))5 8Azbycofea0peehqwhvu8 0Tv`xbilaReH,48",,blbhx^qx'8!%7OHJ4+[qyqt9 957?48"+%!.7*+(!6>,'-< 8~-;@[#"''45'$;zJ8-9:":9=72>LgN7!e7'<9,4zf-"5`43h%d-=x*bu|"~.1&:r70$*,|ent data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (138 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 138 0 138 7.6386 0.9600 5.333 43.450 A B C Alpha Beta Gamma Vol 9.4718 23.2203 27.1985 90.000 121.353 90.000 5108.50 0.0062 0.0153 0.0309 0.000 0.029 0.000 13.01 Corrected for goodness of fit: 0.0089 0.0219 0.0441 0.000 0.042 0.000 18.58 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.831 56.064 -116.377 Goniometer zeros (deg): 0.0000 0.2767 0.0000 -0.1517 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.8078 -0.0842 0.0592 0.4355 0.5435 0.2449 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 8.54070e+02 8.12065e+02 1.43 3 0 Background pixels updated = 86.02% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 50 .051 33 -0.08 -0.11 -0.02 0.41 0.31 0.23 26.729 5 36 0.71 30 0.79 0.60 0.52 1.000 51 .052 31 -0.03 -0.14 -0.07 0.59 0.32 0.22 15.157 3 55 0.68 25 0.79 0.60 0.52 1.000 52 .053 38 -0.12 -0.02 0.01 0.44 0.31 0.23 12.074 3 45 0.65 28 0.79 0.60 0.52 1.000 53 .054 23 0.04 -0.10 0.00 0.27 0.27 0.16 22.934 5 35 0.77 27 0.79 0.60 0.52 1.000 54 .055 26 -0.25 -0.13 0.06 0.33 0.32 0.23 24.804 4 38 0.70 26 0.79 0.60 0.52 1.000 55 .056 29 -0.08 -0.10 -0.01 0.39 0.36 0.20 15.069 3 41 0.68 28 0.79 0.60 0.53 1.000 56 .057 28 -0.03 0.02 -0.02 0.39 0.35 0.29 34.112 5 54 0.67 28 0.79 0.60 0.53 1.000 57 .058 33 -0.09 -0.03 -0.02 0.42 0.33 0.25 39.960 6 39 0.66 29 0.79 0.60 0.53 1.000 58 .059 30 -0.09 -0.07 0.06 0.34 0.31 0.25 32.760 6 30 0.75 25 0.79 0.60 0.53 1.000 59 .060 31 -0.19 -0.04 -0.01 0.41 0.32 0.16 9.5630 2 48 0.54 25 0.79 0.60 0.53 1.000 Background pixels updated = 87.14% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 60 .061 28 -0.26 -0.04 -0.09 0.51 0.24 0.20 15.716 3 29 0.72 26 0.79 0.60 0.53 1.000 61 .062 26 -0.19 -0.22 -0.07 0.36 0.33 0.30 19.974 4 42 0.70 28 0.79 0.60 0.53 1.000 62 .063 26 -0.14 -0.15 -0.01 0.40 0.48 0.20 23.744 4 46 0.64 25 0.79 0.60 0.53 1.000 63 .064 24 -0.12 -0.07 0.03 0.44 0.34 0.21 19.433 3 46 0.61 26 0.79 0.60 0.53 1.000 64 .065 40 -0.03 -0.11 0.01 0.52 0.39 0.23 20.820 4 50 0.59 27 0.79 0.60 0.53 1.000 65 .066 34 -0.16 -0.09 0.00 0.43 0.35 0.35 13.743 3 56 0.62 31 0.79 0.60 0.53 1.000 66 .067 30 -0.11 -0.17 0.01 0.37 0.40 0.21 64.148 7 47 0.64 28 0.79 0.60 0.53 1.000 67 .068 18 -0.08 -0.20 -0.05 0.35 0.36 0.22 27.661 4 33 0.68 26 0.79 0.60 0.53 1.000 68 .069 30 -0.07 -0.06 -0.01 0.38 0.33 0.23 23.586 4 40 0.68 25 0.79 0.60 0.53 1.000 69 .070 24 -0.09 -0.12 0.00 0.29 0.32 0.20 47.669 7 21 0.78 26 0.79 0.60 0.53 1.000 70 .071 35 -0.21 -0.16 -0.03 0.39 0.28 0.21 23.605 4 34 0.73 26 0.79 0.60 0.54 1.000 71 .072 36 -0.05 -0.10 -0.03 0.37 0.36 0.24 18.206 4 53 0.64 27 0.79 0.60 0.54 1.000 72 .073 34 -0.20 -0.10 -0.03 0.60 0.31 0.26 37.560 5 47 0.64 30 0.79 0.60 0.54 1.000 73 .074 33 0.01 -0.14 -0.03 0.45 0.47 0.22 16.585 3 58 0.57 25 0.79 0.60 0.54 1.000 74 .075 26 -0.09 -0.20 -0.03 0.39 0.33 0.21 18.808 4 54 0.67 27 0.79 0.60 0.54 1.000 75 .076 23 -0.23 -0.06 0.01 0.44 0.35 0.27 26.818 4 35 0.67 25 0.79 0.60 0.54 1.000 76 .077 31 -0.14 -0.18 0.08 0.43 0.34 0.25 25.145 4 45 0.62 30 0.79 0.60 0.54 1.000 77 .078 24 -0.13 -0.09 0.01 0.45 0.26 0.24 33.821 5 42 0.64 29 0.79 0.60 0.54 1.000 78 .079 27 0.00 -0.12 0.12 0.39 0.35 0.23 26.679 4 26 0.75 25 0.79 0.60 0.54 1.000 79 .080 30 -0.11 -0.21 -0.04 0.51 0.42 0.25 15.294 3 53 0.59 26 0.79 0.60 0.54 1.000 Background pixels updated = 87.32% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 80 .081 35 -0.07 -0.08 0.05 0.39 0.45 0.25 16.209 4 49 0.63 26 0.79 0.60 0.54 1.000 81 .082 36 -0.09 -0.01 -0.01 0.49 0.48 0.23 7.1305 2 58 0.56 26 0.79 0.60 0.54 1.000 82 .083 28 -0.16 -0.24 0.01 0.34 0.40 0.21 10.122 3 43 0.64 26 0.79 0.60 0.54 1.000 83 .084 27 -0.24 -0.19 0.02 0.45 0.41 0.25 26.030 4 30 0.70 26 0.79 0.60 0.54 1.000 84 .085 30 -0.09 -0.20 0.07 0.68 0.40 0.31 28.286 4 53 0.62 28 0.79 0.60 0.54 1.000 85 .086 25 -0.21 -0.26 0.00 0.40 0.49 0.23 25.281 4 48 0.61 26 0.79 0.60 0.54 1.000 86 .087 24 -0.16 -0.06 -0.04 0.54 0.48 0.23 13.274 3 46 0.56 30 0.79 0.60 0.54 1.000 87 .088 31 -0.28 -0.13 0.09 0.52 0.33 0.20 17.770 3 58 0.56 25 0.79 0.60 0.55 1.000 88 .089 35 -0.20 -0.09 0.01 0.48 0.32 0.22 21.487 4 37 0.63 27 0.79 0.60 0.55 1.000 89 .090 26 -0.02 -0.14 0.08 0.36 0.39 0.20 25.502 5 42 0.62 29 0.79 0.60 0.55 1.000 90 .091 42 -0.18 -0.09 0.06 0.47 0.41 0.25 17.541 4 40 0.60 31 0.79 0.60 0.55 1.000 91 .092 24 -0.22 -0.29 -0.05 0.36 0.42 0.25 21.424 4 38 0.72 26 0.79 0.61 0.55 1.000 92 .093 25 -0.10 -0.18 0.06 0.46 0.34 0.23 15.794 4 32 0.61 25 0.79 0.61 0.55 1.000 93 .094 27 -0.08 -0.20 0.07 0.44 0.34 0.28 12.494 3 44 0.60 29 0.79 0.61 0.55 1.000 94 .095 25 0.01 -0.28 0.10 0.55 0.47 0.21 30.653 4 48 0.61 26 0.79 0.61 0.55 1.000 95 .096 29 -0.20 -0.19 -0.02 0.43 0.37 0.28 28.556 4 34 0.64 29 0.79 0.61 0.55 1.000 96 .097 39 -0.15 -0.25 -0.02 0.42 0.41 0.21 17.832 3 41 0.59 25 0.79 0.61 0.55 1.000 97 .098 30 -0.26 -0.22 0.10 0.45 0.36 0.48 21.255 4 47 0.61 27 0.79 0.61 0.55 1.000 98 .099 28 -0.22 -0.19 0.02 0.49 0.41 0.22 13.160 3 36 0.61 29 0.79 0.61 0.55 1.000 99 .100 31 -0.23 -0.20 0.02 0.47 0.43 0.24 9.9211 2 55 0.57 28 0.79 0.61 0.55 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (278 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 278 0 278 7.6401 0.9388 5.332 44.484 A B C Alpha Beta Gamma Vol 9.4722 23.2235 27.2305 90.000 121.337 90.000 5116.33 0.0035 0.0089 0.0142 0.000 0.013 0.000 6.50 Corrected for goodness of fit: 0.0069 0.0177 0.0282 0.000 0.025 0.000 12.88 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.783 56.062 -116.404 Goniometer zeros (deg): 0.0000 0.2778 0.0000 -0.1697 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.9271 -0.1966 0.0589 0.4320 0.5472 0.2411 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 3.34492e+03 3.19855e+03 1.98 3 0 BG snapshot written to ./work/bgsnap03.000 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 423 InitialProfileWt = 0.333 Averaged profile Sum = 0.998513; Maximum = 0.0374263 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 2 1 0 0 0 1 3 7 10 7 3 1 0 0 0 0 1 1 1 0 0 0 0 1 2 6 9 6 2 0 0 0 2 7 20 33 22 7 1 0 0 0 0 1 2 1 1 0 0 0 1 2 7 11 8 3 0 0 0 2 8 27 45 30 9 2 0 0 0 0 0 1 1 0 0 0 0 0 2 4 5 4 2 0 0 0 2 5 15 22 15 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 2 5 6 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 4 3 2 0 0 0 0 2 3 4 3 2 1 0 0 0 1 2 3 3 2 1 0 0 2 5 12 18 13 5 2 0 0 2 5 12 19 15 7 2 0 0 1 3 8 12 11 5 2 0 0 3 12 38 64 44 14 3 0 0 3 12 38 67 51 18 4 0 0 2 8 22 42 36 14 3 0 0 4 15 53 92 62 19 4 0 1 4 16 54100 73 23 5 1 0 3 10 32 63 50 18 4 0 0 3 10 29 46 31 11 3 0 0 3 11 32 51 37 14 4 0 0 2 7 20 34 26 10 3 0 0 1 4 9 12 9 4 1 0 0 1 4 10 13 10 5 2 0 0 1 3 7 9 8 4 1 0 0 0 1 2 3 2 1 0 0 0 0 1 3 3 3 1 0 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 5 3 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 8 15 14 6 2 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 11 22 19 7 2 0 0 0 1 2 4 3 2 0 0 0 0 0 0 1 0 0 0 0 0 1 3 8 13 11 5 1 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 4 2 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 86.88% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 100 .101 28 -0.17 -0.26 0.14 0.49 0.46 0.24 26.493 4 39 0.62 24 0.79 0.61 0.55 1.000 101 .102 29 -0.24 -0.19 0.20 0.45 0.40 0.36 28.802 6 31 0.68 28 0.79 0.61 0.55 1.000 102 .103 22 -0.23 -0.13 0.16 0.40 0.46 0.31 34.020 6 41 0.66 28 0.79 0.61 0.55 1.000 103 .104 27 -0.22 -0.28 0.05 0.54 0.51 0.22 11.544 3 41 0.67 26 0.79 0.61 0.55 1.000 104 .105 46 -0.15 -0.22 0.05 0.45 0.44 0.27 14.359 3 48 0.59 29 0.79 0.61 0.56 1.000 105 .106 27 -0.19 -0.19 0.11 0.41 0.40 0.24 27.635 5 41 0.66 28 0.79 0.61 0.56 1.000 106 .107 23 0.04 -0.17 0.05 0.45 0.38 0.26 5.4455 2 65 0.49 25 0.79 0.61 0.56 1.000 107 .108 31 -0.16 -0.33 0.15 0.49 0.59 0.31 48.756 6 35 0.67 25 0.79 0.61 0.56 1.000 108 .109 30 -0.26 -0.23 0.04 0.52 0.45 0.33 43.823 6 33 0.65 28 0.79 0.61 0.56 1.000 109 .110 28 -0.05 -0.09 0.07 0.43 0.32 0.26 10.677 3 46 0.63 28 0.79 0.61 0.56 1.000 110 .111 28 -0.22 -0.16 0.05 0.54 0.52 0.28 30.632 5 46 0.65 29 0.79 0.61 0.56 1.000 111 .112 29 -0.05 -0.18 0.14 0.47 0.43 0.30 14.587 3 69 0.52 25 0.79 0.61 0.56 1.000 112 .113 33 -0.17 -0.12 -0.03 0.49 0.60 0.25 8.7272 2 58 0.56 26 0.79 0.61 0.56 1.000 113 .114 31 -0.12 -0.23 0.02 0.52 0.44 0.28 11.822 3 42 0.57 29 0.79 0.61 0.56 1.000 114 .115 22 -0.38 -0.23 0.01 0.53 0.39 0.27 19.565 4 41 0.65 30 0.79 0.61 0.55 1.000 115 .116 33 -0.21 -0.10 0.08 0.45 0.42 0.35 15.337 3 61 0.53 26 0.79 0.61 0.55 1.000 116 .117 23 -0.24 -0.11 0.14 0.43 0.51 0.32 50.755 7 43 0.65 29 0.79 0.61 0.55 1.000 117 .118 34 -0.10 -0.24 0.09 0.50 0.44 0.33 40.297 5 50 0.63 29 0.78 0.61 0.55 1.000 118 .119 27 -0.15 -0.12 0.20 0.46 0.37 0.37 21.202 4 37 0.67 28 0.78 0.61 0.55 1.000 119 .120 33 -0.29 -0.32 0.03 0.64 0.48 0.25 30.281 4 42 0.64 27 0.78 0.61 0.55 1.000 Background pixels updated = 85.88% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 120 .121 29 -0.09 -0.04 0.08 0.54 0.50 0.28 10.978 3 45 0.52 28 0.79 0.61 0.55 1.000 121 .122 29 -0.31 -0.17 0.05 0.58 0.49 0.23 24.276 4 38 0.63 27 0.79 0.61 0.55 1.000 122 .123 31 -0.15 -0.29 0.13 0.38 0.50 0.29 27.720 4 45 0.64 25 0.79 0.61 0.55 1.000 123 .124 33 -0.32 -0.27 0.12 0.48 0.44 0.32 37.818 5 30 0.64 25 0.79 0.61 0.55 1.000 124 .125 19 -0.19 -0.31 0.16 0.52 0.44 0.32 45.777 7 53 0.57 29 0.79 0.61 0.56 1.000 125 .126 27 -0.20 -0.13 0.04 0.41 0.45 0.23 14.688 3 67 0.53 26 0.79 0.61 0.56 1.000 126 .127 36 -0.27 -0.13 0.06 0.50 0.45 0.33 23.502 4 50 0.57 28 0.79 0.61 0.56 1.000 127 .128 24 -0.41 -0.25 0.08 0.56 0.46 0.25 43.198 5 46 0.58 25 0.80 0.61 0.56 1.000 128 .129 35 -0.15 -0.17 0.06 0.52 0.45 0.27 10.469 3 51 0.51 26 0.80 0.61 0.56 1.000 129 .130 29 -0.19 -0.33 0.10 0.36 0.48 0.31 20.852 3 45 0.60 28 0.80 0.61 0.56 1.000 130 .131 31 -0.35 -0.19 0.13 0.60 0.46 0.30 25.562 4 48 0.56 28 0.80 0.61 0.56 1.000 131 .132 28 -0.22 -0.18 0.10 0.60 0.43 0.28 18.525 3 61 0.57 29 0.80 0.61 0.56 1.000 132 .133 25 -0.22 -0.33 0.02 0.50 0.56 0.29 11.617 3 48 0.62 26 0.80 0.61 0.56 1.000 133 .134 31 -0.17 -0.18 0.03 0.46 0.46 0.31 19.127 3 61 0.53 28 0.80 0.61 0.57 1.000 134 .135 19 -0.03 -0.03 0.08 0.48 0.38 0.30 5.5605 2 68 0.44 28 0.80 0.61 0.57 1.000 135 .136 32 -0.21 -0.26 0.12 0.49 0.46 0.29 13.241 3 50 0.55 27 0.80 0.61 0.56 1.000 136 .137 36 -0.10 -0.15 0.14 0.52 0.39 0.32 32.441 5 47 0.61 28 0.80 0.61 0.56 1.000 137 .138 24 -0.22 -0.30 -0.05 0.51 0.47 0.35 13.529 4 42 0.54 32 0.80 0.61 0.56 1.000 138 .139 36 -0.20 -0.30 0.17 0.42 0.53 0.36 23.704 5 42 0.63 31 0.80 0.61 0.56 1.000 139 .140 26 -0.09 -0.44 0.09 0.43 0.80 0.39 41.478 5 46 0.63 29 0.80 0.61 0.57 1.000 Background pixels updated = 87.20% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 140 .141 34 -0.12 -0.16 0.10 0.42 0.47 0.27 8.2550 2 53 0.55 26 0.80 0.61 0.57 1.000 141 .142 32 -0.26 -0.28 0.02 0.51 0.48 0.28 21.850 4 41 0.63 26 0.80 0.61 0.57 1.000 142 .143 25 -0.15 -0.20 0.12 0.43 0.46 0.31 17.324 5 52 0.57 29 0.80 0.61 0.57 1.000 143 .144 27 -0.22 -0.34 0.01 0.49 0.59 0.24 10.914 3 48 0.51 29 0.80 0.61 0.57 1.000 144 .145 35 -0.11 -0.33 0.23 0.72 0.59 0.44 46.997 4 43 0.60 26 0.80 0.61 0.57 1.000 145 .146 26 -0.28 -0.17 0.11 0.46 0.49 0.29 27.197 4 38 0.60 26 0.80 0.61 0.57 1.000 146 .147 27 -0.25 -0.43 0.06 0.39 0.62 0.34 28.653 5 59 0.55 29 0.80 0.61 0.57 1.000 147 .148 31 -0.25 -0.17 0.04 0.52 0.510.17 -0.18 0.36 0.35 0.39 28.317 4 42 0.64 24 0.82 0.64 0.63 1.000 537 .538 28 -0.01 0.07 -0.10 0.33 0.36 0.24 7.0017 2 57 0.54 26 0.82 0.64 0.63 1.000 538 .539 27 0.02 0.22 -0.22 0.46 0.34 0.38 20.682 4 41 0.69 27 0.82 0.64 0.63 1.000 539 .540 20 -0.02 0.09 -0.13 0.27 0.39 0.27 16.481 3 40 0.67 26 0.82 0.64 0.62 1.000 Background pixels updated = 86.43% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 540 .541 37 0.04 0.15 -0.14 0.35 0.35 0.36 21.321 4 49 0.59 27 0.82 0.64 0.62 1.000 541 .542 38 0.02 0.17 -0.19 0.34 0.38 0.34 31.449 5 32 0.72 27 0.81 0.64 0.62 1.000 542 .543 37 0.04 0.17 -0.26 0.44 0.39 0.39 24.394 5 35 0.71 28 0.81 0.64 0.62 1.000 543 .544 26 0.02 0.03 -0.19 0.34 0.44 0.34 9.4961 2 46 0.63 24 0.81 0.64 0.62 1.000 544 .545 27 -0.08 0.21 -0.26 0.41 0.38 0.40 24.161 5 33 0.74 25 0.81 0.64 0.61 1.000 545 .546 32 -0.03 0.12 -0.16 0.47 0.42 0.44 30.776 4 47 0.60 29 0.81 0.64 0.61 1.000 546 .547 30 -0.02 0.28 -0.13 0.37 0.43 0.31 25.846 4 43 0.64 27 0.81 0.64 0.61 1.000 547 .548 23 -0.11 0.26 -0.17 0.51 0.54 0.29 19.601 3 57 0.60 26 0.81 0.64 0.61 1.000 548 .549 31 -0.11 0.18 -0.25 0.46 0.44 0.36 23.056 4 42 0.68 24 0.81 0.64 0.61 1.000 549 .550 26 0.00 0.15 -0.23 0.37 0.40 0.39 28.521 5 42 0.67 30 0.81 0.64 0.61 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.6293 0.9551 5.339 43.685 A B C Alpha Beta Gamma Vol 9.4831 23.0829 27.2269 90.000 121.437 90.000 5085.05 0.0030 0.0075 0.0105 0.000 0.009 0.000 5.30 Corrected for goodness of fit: 0.0081 0.0199 0.0280 0.000 0.024 0.000 14.06 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.605 56.230 -116.295 Goniometer zeros (deg): 0.0000 0.0579 0.0000 -0.2164 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.3798 -0.3010 0.0498 -0.0568 0.6581 -0.0080 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 8.89882e+03 8.52276e+03 2.65 6 0 Background pixels updated = 87.48% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 550 .551 27 0.05 0.14 -0.11 0.40 0.33 0.32 14.604 4 44 0.64 33 0.81 0.64 0.60 1.000 551 .552 43 -0.18 0.23 -0.24 0.35 0.41 0.34 21.217 4 33 0.69 26 0.81 0.64 0.60 1.000 552 .553 26 -0.16 0.23 -0.13 0.43 0.42 0.31 46.720 6 38 0.65 27 0.81 0.64 0.60 1.000 553 .554 32 -0.13 0.22 -0.14 0.37 0.37 0.31 72.948 7 38 0.69 27 0.80 0.64 0.60 1.000 554 .555 29 -0.09 0.11 -0.15 0.41 0.44 0.32 18.861 3 52 0.62 27 0.80 0.64 0.59 1.000 555 .556 23 0.19 0.21 -0.14 0.31 0.36 0.35 22.713 5 30 0.65 26 0.80 0.64 0.59 1.000 556 .557 30 -0.04 0.19 -0.13 0.41 0.38 0.34 16.000 4 40 0.65 27 0.80 0.63 0.59 1.000 557 .558 30 0.03 0.19 -0.11 0.39 0.47 0.27 11.698 3 43 0.58 28 0.80 0.63 0.59 1.000 558 .559 24 0.07 0.22 -0.12 0.45 0.42 0.51 23.440 3 46 0.63 24 0.80 0.64 0.59 1.000 559 .560 20 -0.14 0.29 -0.28 0.37 0.42 0.44 65.932 7 25 0.67 26 0.80 0.64 0.58 1.000 Background pixels updated = 86.48% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 560 .561 32 -0.11 0.08 -0.25 0.38 0.39 0.36 40.847 6 44 0.66 29 0.80 0.64 0.58 1.000 561 .562 28 -0.05 0.21 -0.11 0.48 0.43 0.31 24.795 4 39 0.65 26 0.80 0.63 0.58 1.000 562 .563 39 -0.09 0.12 -0.09 0.36 0.44 0.28 23.947 4 44 0.68 27 0.80 0.63 0.58 1.000 563 .564 35 -0.18 0.22 -0.12 0.39 0.42 0.31 46.517 6 34 0.73 30 0.80 0.63 0.58 1.000 564 .565 28 -0.11 0.20 -0.20 0.36 0.39 0.28 29.670 6 36 0.70 26 0.80 0.63 0.58 1.000 565 .566 29 -0.07 0.28 -0.18 0.34 0.38 0.31 42.903 6 28 0.76 30 0.80 0.63 0.58 1.000 566 .567 34 -0.15 0.23 -0.29 0.40 0.46 0.40 23.459 5 26 0.73 29 0.80 0.63 0.58 1.000 567 .568 28 -0.16 0.14 -0.19 0.45 0.59 0.35 35.138 6 29 0.72 26 0.80 0.63 0.58 1.000 568 .569 35 0.07 0.07 -0.17 0.50 0.37 0.31 17.380 4 46 0.62 29 0.80 0.63 0.58 1.000 569 .570 26 -0.08 0.20 -0.19 0.57 0.35 0.27 13.943 3 54 0.64 23 0.80 0.63 0.58 1.000 570 .571 25 -0.03 0.17 -0.05 0.41 0.34 0.28 8.5255 2 64 0.52 29 0.80 0.63 0.58 1.000 571 .572 33 -0.08 0.21 -0.14 0.36 0.42 0.31 43.576 5 39 0.70 25 0.80 0.63 0.58 1.000 572 .573 31 0.00 0.07 -0.12 0.46 0.46 0.28 27.029 4 39 0.65 28 0.80 0.63 0.57 1.000 573 .574 28 -0.13 0.07 -0.15 0.43 0.41 0.30 17.953 4 36 0.67 31 0.80 0.63 0.57 1.000 574 .575 27 -0.01 0.19 -0.12 0.51 0.38 0.29 60.473 5 11 0.78 24 0.80 0.63 0.57 1.000 575 .576 23 -0.13 0.15 -0.14 0.44 0.51 0.29 11.904 3 35 0.63 27 0.80 0.63 0.57 1.000 576 .577 26 -0.09 0.09 -0.04 0.43 0.32 0.23 32.673 4 46 0.62 28 0.80 0.63 0.57 1.000 577 .578 39 -0.16 0.33 -0.17 0.44 0.48 0.30 41.626 7 23 0.76 26 0.80 0.63 0.57 1.000 578 .579 28 -0.17 0.06 -0.12 0.41 0.43 0.29 77.778 8 39 0.68 28 0.80 0.63 0.57 1.000 579 .580 33 -0.15 0.12 -0.15 0.41 0.48 0.26 18.011 4 36 0.68 28 0.80 0.63 0.57 1.000 Background pixels updated = 88.02% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 580 .581 27 -0.18 0.31 -0.19 0.47 0.45 0.35 12.560 3 44 0.63 30 0.80 0.63 0.57 1.000 581 .582 36 -0.20 0.19 -0.14 0.46 0.41 0.33 16.648 3 50 0.60 26 0.80 0.63 0.57 1.000 582 .583 32 -0.02 0.21 -0.10 0.45 0.47 0.31 38.689 7 38 0.70 31 0.80 0.63 0.57 1.000 583 .584 29 -0.10 0.24 -0.19 0.48 0.50 0.35 23.744 5 31 0.68 26 0.80 0.63 0.57 1.000 584 .585 29 -0.14 0.25 -0.13 0.30 0.44 0.26 22.884 4 31 0.69 26 0.80 0.63 0.57 1.000 585 .586 25 0.01 0.17 -0.14 0.51 0.36 0.28 35.054 5 36 0.67 28 0.80 0.63 0.57 1.000 586 .587 25 -0.27 0.25 -0.21 0.46 0.37 0.35 26.466 5 40 0.67 28 0.79 0.63 0.56 1.000 587 .588 27 -0.27 0.19 -0.17 0.49 0.42 0.30 39.489 5 44 0.63 22 0.79 0.63 0.56 1.000 588 .589 24 -0.05 0.07 -0.09 0.42 0.32 0.20 4.8460 2 67 0.55 31 0.79 0.63 0.56 1.000 589 .590 19 0.19 0.11 0.05 0.50 0.47 0.19 7.5527 2 63 0.50 25 0.79 0.63 0.56 1.000 590 .591 38 -0.16 0.19 -0.05 0.45 0.45 0.22 29.786 5 39 0.66 28 0.79 0.63 0.56 1.000 591 .592 38 -0.05 0.20 -0.15 0.39 0.43 0.26 27.703 4 29 0.72 27 0.78 0.61 0.56 1.000 592 .593 22 -0.31 0.24 -0.16 0.48 0.43 0.23 28.083 4 36 0.68 23 0.78 0.61 0.56 1.000 593 .594 29 0.08 0.12 -0.05 0.43 0.44 0.29 29.548 4 45 0.63 25 0.78 0.61 0.56 1.000 594 .595 29 -0.15 0.26 -0.15 0.46 0.48 0.28 24.401 4 38 0.66 24 0.78 0.62 0.56 1.000 595 .596 33 -0.23 0.35 -0.19 0.45 0.51 0.27 32.366 5 39 0.70 31 0.78 0.62 0.56 1.000 596 .597 32 -0.23 0.33 -0.15 0.51 0.48 0.30 28.428 5 41 0.69 24 0.78 0.62 0.56 1.000 597 .598 35 -0.14 0.22 -0.11 0.40 0.45 0.23 20.201 4 31 0.73 28 0.78 0.62 0.56 1.000 598 .599 24 -0.11 0.28 -0.04 0.43 0.45 0.23 22.900 4 38 0.66 29 0.78 0.62 0.56 1.000 599 .600 27 -0.13 0.25 -0.08 0.45 0.41 0.23 19.491 4 26 0.65 26 0.78 0.62 0.56 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.2412 0.8865 5.626 47.263 A B C Alpha Beta Gamma Vol 9.4793 23.1167 27.2525 90.000 121.392 90.000 5097.73 0.0030 0.0073 0.0110 0.000 0.010 0.000 5.27 Corrected for goodness of fit: 0.0067 0.0167 0.0249 0.000 0.022 0.000 11.99 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.637 56.385 -116.330 Goniometer zeros (deg): 0.0000 0.0792 0.0000 -0.2510 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.5259 -0.0538 0.0502 -0.1100 0.6257 0.0641 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 7.36433e+03 6.32336e+03 2.28 25 1 BG snapshot written to ./work/bgsnap03.005 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1759 InitialProfileWt = 0.280 Averaged profile Sum = 0.991735; Maximum = 0.0330799 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 0 0 1 4 9 12 7 3 1 0 0 0 0 1 1 0 0 0 0 0 1 2 4 5 3 1 0 0 0 2 5 14 19 11 3 1 0 0 0 0 0 1 0 0 0 0 0 0 1 3 4 2 1 0 0 0 1 4 11 15 9 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 2 5 6 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 1 2 3 3 2 1 0 0 0 1 2 3 3 2 1 0 0 1 3 7 9 6 3 2 0 0 1 4 10 13 9 5 2 0 0 1 3 8 11 9 5 2 1 0 2 8 22 31 20 7 2 0 0 3 11 32 50 33 11 3 1 0 2 8 27 46 35 13 3 1 0 3 12 38 57 36 10 2 0 1 4 16 58100 71 21 4 1 0 3 13 48 99 82 27 5 1 0 2 10 30 46 31 9 2 0 0 3 13 46 85 64 21 4 0 0 2 11 40 87 76 26 5 0 0 1 5 12 16 12 5 2 0 0 2 6 18 29 23 9 3 0 0 2 5 15 28 25 11 3 0 0 1 1 3 3 2 1 0 0 0 1 2 4 5 4 2 1 0 0 1 2 4 5 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 4 6 6 4 1 0 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 4 12 24 21 9 3 1 0 0 1 3 6 7 3 1 0 0 0 0 0 0 1 0 0 0 0 1 6 22 54 52 18 3 1 0 0 2 5 14 15 6 1 0 0 0 0 1 1 1 0 0 0 0 1 5 19 49 48 17 3 0 0 0 1 5 13 14 5 1 0 0 0 0 0 1 1 0 0 0 0 1 3 7 15 15 7 2 0 0 0 0 2 4 4 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 3 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 86.64% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 600 .601 32 -0.14 0.08 -0.06 0.42 0.32 0.21 41.579 5 50 0.60 27 0.78 0.62 0.56 1.000 601 .602 30 -0.24 0.14 -0.15 0.48 0.48 0.30 18.872 4 47 0.64 28 0.78 0.62 0.56 1.000 602 .603 30 -0.35 0.24 -0.15 0.48 0.40 0.28 56.620 7 27 0.71 24 0.78 0.62 0.56 1.000 603 .604 21 -0.29 0.23 -0.19 0.50 0.44 0.46 31.332 4 52 0.62 22 0.78 0.62 0.56 1.000 604 .605 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.78 0.62 0.56 1.000 605 .606 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.78 0.62 0.56 1.000 Requested number of frames processed: kla00403.606 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1773 InitialProfileWt = 0.262 Averaged profile Sum = 0.991761; Maximum = 0.0337166 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 0 0 1 4 9 12 8 3 1 0 0 0 0 1 1 0 0 0 0 0 1 2 4 5 3 1 0 0 0 2 5 14 20 12 3 1 0 0 0 0 0 1 0 0 0 0 0 0 1 3 4 2 1 0 0 0 1 4 12 16 9 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 2 5 6 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 1 2 3 3 2 1 0 0 0 1 2 3 3 2 1 0 0 1 3 7 9 6 3 2 0 0 1 4 9 13 10 5 2 0 0 1 3 8 11 9 5 2 1 0 2 8 22 32 20 7 2 0 0 3 10 32 49 34 12 3 1 0 2 8 25 44 34 13 3 1 0 3 12 38 59 38 11 2 0 1 3 16 56100 73 22 4 1 0 3 12 45 95 80 26 5 1 0 2 10 30 48 32 10 2 0 0 3 13 46 85 66 21 4 0 0 2 10 38 84 74 25 5 0 0 1 5 12 17 12 5 2 0 0 2 6 17 29 23 9 3 0 0 2 5 15 27 25 10 3 0 0 1 1 3 3 2 1 0 0 0 1 2 4 5 4 2 1 0 0 1 2 3 5 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 6 5 3 1 1 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 4 11 22 20 8 3 1 0 0 1 3 5 6 3 1 0 0 0 0 0 0 1 0 0 0 0 1 5 20 50 48 17 3 1 0 0 1 5 13 14 5 1 0 0 0 0 1 1 1 0 0 0 0 1 4 17 46 45 16 3 0 0 0 1 4 12 13 5 1 0 0 0 0 0 1 1 0 0 0 0 1 2 7 14 14 7 2 0 0 0 0 2 4 4 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 2 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Overall Integration Statistics ("*" => excluded from output) Spots with rescanned pixels: 0 Total rescanned pixels: 0 Minimum pixel ceiling(frame): 38 0.94 0.662 0.050 0.7 0.000 0.000 0.00 .11-.18-.01 .32 .31 .19 0.974 976 105 909 428 72.6 3.265 1.56 1.23 0.565 0.038 1.3 0.000 1.280 0.00 .02-.03 .00 .50 .40 .23 1.299 5435 1206 4705 2693 60.1 6.463 2.77 1.47 0.605 -0.029 2.5 0.937 1.212 0.00 .06-.07-.01 .50 .43 .27 1.623 6723 2198 5484 4623 45.0 18.433 5.42 1.78 0.577 -0.000 4.2 0.891 1.255 0.63 .07-.11-.03 .47 .47 .30 1.948 3752 1628 3101 3067 37.5 36.751 8.16 2.07 0.593 -0.004 5.8 0.260 1.205 0.53 .08-.12-.05 .50 .49 .40 2.273 510 225 411 452 19.6 86.913 18.69 2.40 0.533 -0.002 15.1 0.491 1.045 0.66 .05-.02-.03 .41 .36 .56 2.598 186 64 145 154 20.4 173.107 37.06 2.74 0.532 0.049 24.8 0.762 1.110 1.22 .03 .12-.06 .36 .32 .63 2.922 43 22 35 35 23.3 310.658 49.08 3.01 0.702 0.002 27.3 0.355 1.548 0.59 .03 .07 .27 .35 .26 .63 3.247 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 46 14 46 22 73.9 2.326 1.16 1.53 1.175 -0.420 2.0 0.000 3.154 0.00-1.6-.10-.23 1.7 .99 .31 -1.380 27 10 27 11 74.1 3.900 1.64 1.63 1.006 -0.226 2.4 0.000 1.971 0.00-1.3-.08-.15 1.3 .67 .29 -1.260 59 21 59 32 64.4 5.943 2.14 1.66 0.808 -0.064 2.4 0.000 1.321 0.00-1.2-.13-.17 1.2 .65 .35 -1.140 103 38 103 61 72.8 5.384 2.15 1.60 0.583 -0.058 1.8 0.000 0.983 0.00-1.1-.03-.18 1.1 .50 .29 -1.020 126 49 126 65 71.4 5.485 2.14 1.64 0.556 0.106 1.3 7.052 1.084 1.05-.96-.07-.18 .96 .50 .29 -0.900 244 76 242 132 69.3 7.124 2.64 1.65 0.787 -0.082 3.1 0.000 1.139 0.00-.84-.07-.11 .84 .52 .29 -0.780 400 160 399 245 64.0 10.170 3.47 1.72 0.713 -0.094 3.2 0.446 1.303 0.63-.72-.09-.10 .72 .49 .27 -0.660 643 246 639 403 55.8 20.447 6.03 1.74 0.500 0.015 3.8 0.288 1.039 0.62-.59-.05-.08 .59 .50 .29 -0.540 921 352 914 587 51.8 25.142 7.12 1.77 0.519 0.082 3.9 0.356 1.044 0.58-.48-.08-.07 .48 .48 .32 -0.420 1290 499 1251 824 46.0 28.011 7.81 1.79 0.553 0.015 5.6 0.000 1.110 0.00-.36-.08-.02 .36 .47 .33 -0.300 1555 553 1500 1005 49.1 27.032 8.09 1.76 0.548 0.014 5.8 0.898 1.090 0.82-.24-.09-.03 .24 .45 .33 -0.180 1729 585 1673 1092 47.5 25.385 7.93 1.75 0.572 -0.018 6.8 1.616 1.102 0.00-.12-.05-.04 .13 .42 .33 -0.060 1880 627 1808 1228 50.4 20.385 6.80 1.74 0.624 -0.067 5.0 0.176 1.445 0.65 .00-.04-.02 .04 .42 .34 0.060 1709 507 1653 1090 48.7 18.925 6.39 1.73 0.747 -0.166 6.1 1.015 1.567 0.00 .12-.05-.03 .13 .42 .34 0.180 1642 463 1591 1053 47.6 16.848 5.65 1.73 0.727 -0.166 5.923.842 1.511 0.72 .24-.07-.02 .24 .42 .35 0.300 1350 366 1306 902 46.5 22.712 7.21 1.73 0.626 -0.005 5.2 0.467 1.155 0.00 .36-.08-.01 .36 .42 .35 0.420 1092 287 1069 726 46.4 21.777 6.70 1.74 0.552 -0.000 3.5 0.000 1.292 0.00 .48-.10-.01 .48 .43 .32 0.540 910 229 885 610 47.9 20.206 6.02 1.75 0.507 0.082 3.7 0.000 1.208 0.00 .59-.13-.01 .60 .43 .33 0.660 677 156 665 469 42.4 24.828 6.63 1.75 0.521 0.103 4.0 0.000 1.059 0.00 .72-.18 .00 .72 .44 .32 0.780 492 102 485 354 38.0 28.736 6.77 1.79 0.481 0.163 3.6 0.000 0.994 0.00 .84-.19 .03 .84 .46 .31 0.900 318 45 312 236 33.0 35.682 7.69 1.78 0.421 0.225 2.7 0.000 0.928 0.00 .96-.25 .08 .96 .49 .34 1.020 184 27 183 131 31.5 26.990 5.89 1.77 0.407 0.247 2.3 0.000 0.727 0.00 1.1-.34 .08 1.1 .59 .29 1.140 101 13 101 75 30.7 25.823 5.35 1.73 0.399 0.290 2.2 0.000 1.891 0.00 1.2-.32 .16 1.2 .56 .36 1.260 67 10 67 47 44.8 25.083 5.55 1.76 0.476 0.291 2.6 0.000 1.887 0.00 1.3-.29 .14 1.3 .61 .29 1.380 75 13 75 59 42.7 18.174 4.52 1.68 0.454 0.210 2.3 0.000 3.033 0.00 1.6-.38 .15 1.7 .96 .32 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 69 42 69 62 18.8 23.314 5.15 1.75 0.439 0.198 2.4 0.000 0.793 0.00 .06-1.7 .19 .93 1.8 .40 -1.380 61 42 60 56 16.4 32.097 6.15 1.84 0.479 0.163 5.1 0.000 0.802 0.00 .05-1.3 .24 .46 1.3 .42 -1.260 100 58 99 82 25.0 24.751 5.46 1.78 0.488 0.140 2.9 0.000 0.991 0.00 .03-1.2 .19 .59 1.2 .40 -1.140 171 102 171 146 24.0 28.639 6.04 1.81 0.556 0.113 8.4 0.000 0.764 0.00 .07-1.1 .21 .57 1.1 .42 -1.020 291 167 284 247 27.8 26.653 6.16 1.78 0.456 0.193 2.7 0.000 0.859 0.00 .10-.96 .21 .56 .96 .39 -0.900 442 232 433 366 35.3 21.571 5.58 1.79 0.474 0.083 3.1 0.000 0.964 0.00 .10-.84 .16 .57 .84 .37 -0.780 698 335 679 549 38.3 20.568 5.50 1.78 0.513 0.106 3.1 0.000 1.021 0.00 .12-.72 .12 .56 .72 .35 -0.660 838 378 820 637 41.1 20.767 5.84 1.77 0.589 0.025 5.6 0.000 1.083 0.00 .10-.60 .09 .54 .60 .31 -0.540 1160 451 1124 819 46.6 19.221 5.82 1.74 0.600 0.029 4.3 0.000 1.248 0.00 .10-.48 .06 .54 .48 .31 -0.420 1475 598 1422 1023 49.4 18.602 5.84 1.74 0.553 0.013 3.7 0.000 1.080 0.00 .08-.36 .05 .51 .36 .28 -0.300 1722 572 1648 1148 50.2 17.600 5.83 1.72 0.642 -0.029 4.9 0.467 1.321 0.00 .09-.24 .01 .47 .24 .29 -0.180 1927 656 1852 1232 49.7 19.392 6.25 1.72 0.603 -0.023 4.6 0.000 1.148 0.00 .10-.12-.02 .47 .13 .29 -0.060 2087 538 2009 1290 51.4 20.710 6.72 1.73 0.642 -0.043 5.4 0.308 1.365 0.00 .09-.00-.06 .46 .04 .30 0.060 1709 378 1666 1000 51.7 20.837 6.88 1.73 0.622 -0.049 5.5 2.127 1.413 0.00 .07 .12-.09 .45 .13 .33 0.180 1546 313 1507 948 50.8 27.294 8.71 1.76 0.563 -0.033 6.2 0.417 1.221 0.60 .07 .24-.13 .43 .24 .37 0.300 1351 197 1309 759 48.8 31.508 9.19 1.78 0.513 0.026 6.0 0.406 1.745 0.69 .01 .36-.17 .41 .36 .40 0.420 876 168 854 494 49.2 34.591 9.19 1.78 0.548 0.006 5.9 0.695 3.725 0.52-.05 .48-.19 .42 .48 .40 0.540 497 94 491 275 54.5 25.716 7.12 1.73 0.481 0.050 3.6 0.337 3.658 0.63-.11 .59-.14 .47 .59 .34 0.660 326 62 324 170 66.0 11.309 3.84 1.70 0.976 -0.214 3.6 0.000 4.312 0.00-.08 .71-.09 .47 .71 .33 0.780 149 32 149 79 69.1 12.456 4.67 1.69 1.489 -0.507 10.4 0.000 1.869 0.67-.02 .83-.08 .47 .83 .32 0.900 84 14 83 44 75.0 3.533 1.64 1.68 1.228 -0.432 3.0 0.000 2.314 0.00-.07 .96-.06 .58 .96 .36 1.020 30 10 30 16 83.3 2.281 1.23 1.58 1.905 -0.973 2.6 0.00010.770 0.00-.20 1.1 .02 .64 1.1 .31 1.140 9 2 9 3100.0 0.7544978 0.44 1.7710.083 -1.183 2.3 0.000 3.836 0.00-.03 1.2 .12 .73 1.2 .31 1.260 6 3 6 4 83.3 2.530 1.11 1.63 0.648 -0.177 1.1 0.000 0.707 0.00 .08 1.3-.07 1.4 1.3 .30 1.380 16 4 16 10 75.0 2.619 1.38 1.80 2.599 -1.375 3.9 0.00010.635 0.00 .03 1.9-.05 1.2 2.0 .23 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 10 3 10 7 70.0 13.586 4.24 1.95 0.942 -0.032 5.4 0.00011.621 0.00-.01-.05-1.5 .49 .33 1.6 -1.380 9 0 9 5 11.1 212.891 37.09 2.32 0.580 0.111 21.1 0.477 0.000 0.00 .06 .30-1.3 .43 .49 1.3 -1.260 20 1 19 16 10.0 196.447 37.60 2.29 0.347 -0.065 14.4 0.000 0.659 0.00 .09 .23-1.2 .36 .32 1.2 -1.140 39 7 39 33 25.6 142.336 25.16 2.06 0.444 0.237 10.7 1.230 0.724 0.67 .12 .24-1.1 .38 .41 1.1 -1.020 73 8 73 58 12.3 114.185 20.11 2.21 0.446 0.081 10.1 0.000 0.842 0.00 .04 .26-.96 .32 .35 .96 -0.900 171 20 168 142 15.8 98.659 17.12 2.09 0.410 0.128 6.7 0.000 0.943 0.00 .08 .23-.84 .35 .43 .84 -0.780 272 37 271 221 22.1 81.583 15.13 2.02 0.494 0.100 8.6 0.141 2.270 0.00 .11 .19-.71 .47 .38 .71 -0.660 430 70 425 307 33.0 50.944 11.55 1.88 0.519 0.062 5.9 1.814 1.216 0.00 .03 .16-.59 .49 .39 .59 -0.540 763 131 758 480 39.7 33.693 8.45 1.81 0.517 0.082 4.8 0.000 1.238 0.00-.01 .07-.47 .49 .41 .48 -0.420 1395 283 1374 812 47.7 21.686 6.34 1.75 0.574 -0.032 4.8 2.069 1.492 0.52-.03 .04-.36 .50 .41 .36 -0.300 2028 513 1954 1187 50.0 15.545 4.87 1.71 0.638 -0.061 4.6 0.639 1.586 0.91-.04-.03-.24 .49 .43 .24 -0.180 2578 731 2469 1503 51.3 14.578 4.68 1.69 0.716 -0.110 4.8 0.562 1.300 0.48 .01-.04-.12 .47 .41 .13 -0.060 3018 1027 2841 1928 53.2 14.127 4.70 1.70 0.617 -0.035 4.0 0.302 1.118 0.67 .06-.10 .00 .48 .41 .04 0.060 2372 830 2266 1519 53.2 13.753 4.73 1.69 0.651 -0.078 4.4 0.355 1.251 0.59 .12-.13 .12 .48 .45 .12 0.180 1965 721 1887 1328 55.7 13.445 4.75 1.70 0.679 -0.074 4.0 0.401 1.272 0.00 .15-.16 .24 .51 .46 .24 0.300 1220 501 1182 889 52.3 16.043 5.38 1.76 0.644 -0.087 5.0 0.000 1.274 0.72 .19-.25 .36 .52 .53 .36 0.420 664 284 644 523 38.9 28.746 8.03 1.81 0.571 0.033 7.0 0.000 1.151 0.00 .18-.36 .47 .51 .62 .48 0.540 297 123 290 242 27.9 48.026 11.08 1.93 0.532 0.047 5.8 5.788 1.007 0.00 .14-.46 .59 .44 .69 .59 0.660 168 74 163 139 11.3 76.881 14.19 2.10 0.525 0.098 7.3 0.000 1.114 0.00 .08-.54 .71 .38 .72 .71 0.780 59 31 57 50 13.6 126.775 21.97 2.24 0.499 0.205 10.7 0.000 0.969 0.00 .08-.41 .83 .34 .64 .83 0.900 31 19 31 24 19.4 153.652 26.60 2.24 0.498 0.040 8.9 0.000 0.995 0.00 .08-.35 .95 .33 .84 .95 1.020 18 14 18 17 22.2 98.899 19.72 2.28 0.627 0.001 12.2 0.000 1.264 0.00 .09-.29 1.1 .42 .45 1.1 1.140 12 7 12 11 25.0 100.026 21.16 2.10 0.359 0.327 6.6 0.000 0.691 0.00 .42-.07 1.2 .58 .39 1.2 1.260 14 8 14 12 42.9 76.897 15.71 2.02 0.412 0.313 7.2 0.000 0.801 0.00 .12-.29 1.3 .40 .63 1.3 1.380 14 5 14 6 78.6 23.741 10.35 1.88 0.261 -0.164 2.6 0.000 0.521 0.00 .18-.10 1.7 .56 .43 1.7 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6181 0 6181 0 52.9 14.181 4.56 1.63 0.000 0.000 0.0 0.000 0.000 0.00 .02 .01-.05 .48 .40 .29 1.000 11420 5435 5710 11420 46.3 26.019 7.71 1.81 0.581 0.000 4.9 0.000 1.217 0.00 .09-.15-.01 .49 .48 .35 2.000 39 13 13 39 12.8 134.800 26.71 2.10 0.435 0.000 17.4 0.559 0.354 0.63-.11 .29-.22 .34 .37 .44 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 17640 5448 11904 11459 48.5 22.112 6.73 1.74 0.579 0.000 4.9 0.559 1.202 0.63 .06-.09-.03 .48 .45 .33 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 2452 961 1351 2195 20.7 80.909 18.03 2.18 0.576 0.000 13.3 0.549 1.191 0.65 .07-.02-.07 .40 .37 .50 1.609 2377 976 1331 2087 28.4 32.074 7.90 1.91 0.575 0.000 5.9 0.626 1.234 0.48 .10-.14-.04 .46 .47 .37 1.277 2103 769 1303 1600 39.3 19.439 5.11 1.86 0.595 0.000 3.8 0.000 1.175 0.00 .07-.14-.03 .48 .52 .30 1.116 1911 630 1265 1291 47.7 13.262 3.72 1.81 0.606 0.000 2.6 0.876 1.242 1.05 .08-.13-.03 .49 .50 .28 1.014 1741 511 1218 1046 54.0 9.831 3.05 1.75 0.563 0.000 1.7 0.000 1.179 0.00 .06-.14-.01 .49 .48 .28 0.941 1621 435 1179 884 59.8 6.940 2.44 1.67 0.570 0.000 1.5 0.000 1.169 0.00 .08-.10-.01 .50 .48 .28 0.886 1511 365 1144 734 60.4 5.571 2.23 1.56 0.523 0.000 1.2 0.000 1.200 0.00 .04-.09-.00 .49 .43 .27 0.841 1428 317 1107 642 68.3 3.734 1.71 1.46 0.635 0.000 0.9 0.000 1.321 0.00 .02-.04-.02 .51 .44 .26 0.805 1337 267 1066 542 72.1 3.077 1.44 1.38 0.625 0.000 0.8 0.000 1.231 0.00 .03-.02-.01 .53 .39 .27 0.774 1159 217 940 438 76.0 2.559 1.18 1.27 0.644 0.000 0.8 0.000 1.296 0.00 .03-.04-.01 .56 .40 .25 0.747 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 8538 2580 6886 5307 94.5 0.9978802 0.57 1.65 4.112 -3.681 5.218.173 7.913 1.05 .01-.03-.01 .49 .42 .28 4.320 2324 673 2228 1330 20.8 6.237 2.41 1.68 1.390 -0.582 4.1 4.262 2.731 0.74 .08-.12-.01 .46 .44 .27 8.640 2174 690 2064 1365 0.3 12.414 3.30 1.76 0.788 -0.226 3.2 0.569 1.544 0.59 .11-.18-.01 .46 .48 .29 17.280 1886 580 1771 1298 0.0 24.631 4.84 1.84 0.606 -0.095 3.8 3.156 1.195 0.00 .15-.20-.03 .52 .52 .35 34.561 1413 436 1323 1062 0.0 48.072 8.01 1.92 0.478 0.025 4.6 0 sqykvj{ bkmly~rnpu`mto m}u*\A}D;5jHGATODSQZPEZJqCYhD\j9?n^\MDeNb@EGZKIQsVOIvgAVJ\UUXrH $aP\OcVNc_FRXZUqYZIPsOAR_AGErY%oMLAGCNo]W@EUtSmVBGQi]GKBLWoF> PCXTO@qAGuHUTJjVBDJn@QLECL:3gP^HZ_ZMSQUOEZEtDOIHqV[NNTmHLUMQGO^B<0 1*      0:24&  *"3>7      %:    %$!  52  ?0*6     ""3 /.*,! $      *    *     :     :q@fAcA@q@_[KTTKqWKZOZf!EbINEmENTSAzKfok^I [SAARH  DOETz IXS5?6LVETS N Y \RU_J\_R+$!Ee:E EbY06#3i/M> EXE^)YN$@"G^@RAP&]mPATG-RM@^E\SY WCfo* >176inpmt rflettiovs).2. 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T$ Crdstaq Trnsl|tioqs Eul|riav an{les?(dey): < ? -13 264? > 55 817 1161389Gonuomeier ferol (dzg):? < > 0..000> < 0.-598  0./000< ;-0.+458Crymtaltrasslahionn (pvxelS): > ? = =-0.-454? ? 0.,999> ? 0..859 Dzteckor |orrzctisns:9 X4Cen: C-Ces  DiSt = Pikch > Ooll  YaV = = = = 9 40.5%05 -0.+990? 01057) ..26$9 =0.5!41 9 0.,263 Rfin{menk st~tisjics& OtarhingHes ; Fin~lReS  GOf #Cfclem >Cod{ = = 9 9 ? ? 15109%0e+.4 >8.9*517y+03> .70 > 7  0 B|ckgmounD pifels?updCted= &6.3-% kpa00,0 > #?Filz #Rxf YrrX= EriY ^rrZ= RmSX rmsY> RmnZ Iporm:#Si} %?%Fur XSKz Ywiz {Siz Be~m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RmRZ IJorm;#Sip %<(s 8%Fu{ XSqz YJiz LSiz8 Bezm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L S 205.400 442.600 M 195.400 442.600 L 202.400 438.100 L 202.400 444.100 L S 251.080 464.220 M 250.480 464.020 L 249.880 463.620 L 249.480 463.220 L 249.080 462.620 L 248.880 462.020 L 248.780 461.620 L 248.780 461.020 L 248.880 460.620 L 249.080 460.020 L 249.480 459.420 L 249.880 459.020 L 250.480 458.620 L 251.080 458.420 L 251.480 458.320 L 256.080 458.320 L 256.480 458.420 L 257.080 458.620 L 257.680 459.020 L 258.080 459.420 L 258.480 460.020 L 258.680 460.620 L 258.780 461.020 L 258.780 461.620 L 258.680 462.020 L 258.480 462.620 L 258.080 463.220 L 257.680 463.620 L 257.080 464.020 L 256.480 464.220 L S 257.080 467.200 M 257.680 467.600 L 258.080 468.000 L 258.480 468.600 L 258.680 469.200 L 258.780 469.600 L 258.780 470.200 L 258.680 470.600 L 258.480 471.200 L 258.080 471.800 L 257.680 472.200 L 257.080 472.600 L 256.480 472.800 L 256.080 472.800 L 255.680 472.800 L 255.080 472.600 L 254.480 472.200 L 254.080 471.800 L 253.680 471.200 L 253.480 470.600 L 253.380 470.200 L 253.380 469.600 L 253.380 470.200 L 253.280 470.700 L 253.080 471.200 L 252.780 471.600 L 252.480 471.900 L 252.080 472.200 L 251.580 472.400 L 251.080 472.400 L 250.580 472.400 L 250.080 472.200 L 249.680 471.900 L 249.380 471.600 L 249.080 471.200 L 248.880 470.700 L 248.780 470.200 L 248.780 469.600 L 248.880 469.100 L 249.080 468.600 L 249.380 468.200 L 249.680 467.900 L 250.080 467.600 L S 257.080 475.780 M 257.680 476.180 L 258.080 476.580 L 258.480 477.180 L 258.680 477.780 L 258.780 478.180 L 258.780 478.780 L 258.680 479.180 L 258.480 479.780 L 258.080 480.380 L 257.680 480.780 L 257.080 481.180 L 256.480 481.380 L 256.080 481.480 L 255.480 481.480 L 255.080 481.380 L 254.480 481.180 L 253.880 480.780 L 253.480 480.380 L 253.080 479.780 L 252.880 479.180 L 252.780 478.780 L 252.780 478.180 L 252.880 477.480 L 252.980 476.480 L 253.180 475.980 L 248.780 475.980 L 248.780 481.180 L S 161.000 336.080 M 160.400 335.880 L 159.800 335.480 L 159.400 335.080 L 159.000 334.480 L 158.800 333.880 L 158.700 333.480 L 158.700 332.880 L 158.800 332.480 L 159.000 331.880 L 159.400 331.280 L 159.800 330.880 L 160.400 330.480 L 161.000 330.280 L 161.400 330.180 L 166.000 330.180 L 166.400 330.280 L 167.000 330.480 L 167.600 330.880 L 168.000 331.280 L 168.400 331.880 L 168.600 332.480 L 168.700 332.880 L 168.700 333.480 L 168.600 333.880 L 168.400 334.480 L 168.000 335.080 L 167.600 335.480 L 167.000 335.880 L 166.400 336.080 L S 167.000 339.060 M 167.600 339.460 L 168.000 339.860 L 168.400 340.460 L 168.600 341.060 L 168.700 341.460 L 168.700 342.060 L 168.600 342.460 L 168.400 343.060 L 168.000 343.660 L 167.600 344.060 L 167.000 344.460 L 166.400 344.660 L 166.000 344.660 L 165.600 344.660 L 165.000 344.460 L 164.400 344.060 L 164.000 343.660 L 163.600 343.060 L 163.400 342.460 L 163.300 342.060 L 163.300 341.460 L 163.300 342.060 L 163.200 342.560 L 163.000 343.060 L 162.700 343.460 L 162.400 343.760 L 162.000 344.060 L 161.500 344.260 L 161.000 344.260 L 160.500 344.260 L 160.000 344.060 L 159.600 343.760 L 159.300 343.460 L 159.000 343.060 L 158.800 342.560 L 158.700 342.060 L 158.700 341.460 L 158.800 340.960 L 159.000 340.460 L 159.300 340.060 L 159.600 339.760 L 160.000 339.460 L S 160.400 353.040 M 159.800 352.640 L 159.400 352.240 L 159.000 351.640 L 158.800 351.040 L 158.700 350.640 L 158.700 350.040 L 158.800 349.640 L 159.000 349.040 L 159.400 348.440 L 159.800 348.040 L 160.400 347.640 L 161.000 347.440 L 161.400 347.340 L 166.000 347.340 L 166.400 347.440 L 167.000 347.640 L 167.600 348.040 L 168.000 348.440 L 168.400 349.040 L 168.600 349.640 L 168.700 350.040 L 168.700 350.640 L 168.600 351.040 L 168.400 351.640 L 168.000 352.240 L 167.600 352.640 L 167.000 353.040 L 166.400 353.240 L 166.000 353.340 L 165.400 353.340 L 165.000 353.240 L 164.400 353.040 L 163.800 352.640 L 163.400 352.240 L 163.000 351.640 L 162.800 351.040 L 162.700 350.640 L 162.700 350.040 L 162.800 349.640 L 163.000 349.040 L 163.400 348.440 L 163.800 348.040 L 164.400 347.640 L 165.000 347.440 L 165.400 347.340 L S 124.960 346.100 M 124.360 345.900 L 123.760 345.500 L 123.360 345.100 L 122.960 344.500 L 122.760 343.900 L 122.660 343.500 L 122.660 342.900 L 122.760 342.500 L 122.960 341.900 L 123.360 341.300 L 123.760 340.900 L 124.360 340.500 L 124.960 340.300 L 125.360 340.200 L 129.960 340.200 L 130.360 340.300 L 130.960 340.500 L 131.560 340.900 L 131.960 341.300 L 132.360 341.900 L 132.560 342.500 L 132.660 342.900 L 132.660 343.500 L 132.560 343.900 L 132.360 344.500 L 131.960 345.100 L 131.560 345.500 L 130.960 345.900 L 130.360 346.100 L S 130.960 349.080 M 131.560 349.480 L 131.960 349.880 L 132.360 350.480 L 132.560 351.080 L 132.660 351.480 L 132.660 352.080 L 132.560 352.480 L 132.360 353.080 L 131.960 353.680 L 131.560 354.080 L 130.960 354.480 L 130.360 354.680 L 129.960 354.680 L 129.560 354.680 L 128.960 354.480 L 128.360 354.080 L 127.960 353.680 L 127.560 353.080 L 127.360 352.480 L 127.260 352.080 L 127.260 351.480 L 127.260 352.080 L 127.160 352.580 L 126.960 353.080 L 126.660 353.480 L 126.360 353.780 L 125.960 354.080 L 125.460 354.280 L 124.960 354.280 L 124.460 354.280 L 123.960 354.080 L 123.560 353.780 L 123.260 353.480 L 122.960 353.080 L 122.760 352.580 L 122.660 352.080 L 122.660 351.480 L 122.760 350.980 L 122.960 350.480 L 123.260 350.080 L 123.560 349.780 L 123.960 349.480 L S 122.660 357.360 M 122.660 363.360 L 132.660 359.360 L S 127.620 244.660 M 127.020 244.460 L 126.420 244.060 L 126.020 243.660 L 125.620 243.060 L 125.420 242.460 L 125.320 242.060 L 125.320 241.460 L 125.420 241.060 L 125.620 240.460 L 126.020 239.860 L 126.420 239.460 L 127.020 239.060 L 127.620 238.860 L 128.020 238.760 L 132.620 238.760 L 133.020 238.860 L 133.620 239.060 L 134.220 239.460 L 134.620 239.860 L 135.020 240.460 L 135.220 241.060 L 135.320 241.460 L 135.320 242.060 L 135.220 242.460 L 135.020 243.060 L 134.620 243.660 L 134.220 244.060 L 133.620 244.460 L 133.020 244.660 L S 133.620 247.640 M 134.220 248.040 L 134.620 248.440 L 135.020 249.040 L 135.220 249.640 L 135.320 250.040 L 135.320 250.640 L 135.220 251.040 L 135.020 251.640 L 134.620 252.240 L 134.220 252.640 L 133.620 253.040 L 133.020 253.240 L 132.620 253.240 L 132.220 253.240 L 131.620 253.040 L 131.020 252.640 L 130.620 252.240 L 130.220 251.640 L 130.020 251.040 L 129.920 250.640 L 129.920 250.040 L 129.920 250.640 L 129.820 251.140 L 129.620 251.640 L 129.320 252.040 L 129.020 252.340 L 128.620 252.640 L 128.120 252.840 L 127.620 252.840 L 127.120 252.840 L 126.620 252.640 L 126.220 252.340 L 125.920 252.040 L 125.620 251.640 L 125.420 251.140 L 125.320 250.640 L 125.320 250.040 L 125.420 249.540 L 125.620 249.040 L 125.920 248.640 L 126.220 248.340 L 126.620 248.040 L S 135.320 258.620 M 135.320 259.220 L 135.220 259.620 L 135.020 260.220 L 134.620 260.820 L 134.220 261.220 L 133.620 261.620 L 133.020 261.820 L 132.620 261.820 L 132.220 261.820 L 131.620 261.620 L 131.020 261.220 L 130.620 260.820 L 130.220 260.220 L 130.020 259.620 L 129.920 259.220 L 129.920 258.620 L 129.820 258.120 L 129.620 257.620 L 129.320 257.220 L 129.020 256.920 L 128.620 256.620 L 128.120 256.420 L 127.620 256.420 L 127.120 256.420 L 126.620 256.620 L 126.220 256.920 L 125.920 257.220 L 125.620 257.620 L 125.420 258.120 L 125.320 258.620 L 125.320 259.220 L 125.420 259.720 L 125.620 260.220 L 125.920 260.620 L 126.220 260.920 L 126.620 261.220 L 127.120 261.420 L 127.620 261.420 L 128.120 261.420 L 128.620 261.220 L 129.020 260.920 L 129.320 260.620 L 129.620 260.220 L 129.820 259.720 L 129.920 259.220 L 129.920 258.620 L 130.020 258.220 L 130.220 257.620 L 130.620 257.020 L 131.020 256.620 L 131.620 256.220 L 132.220 256.020 L 132.620 256.020 L 133.020 256.020 L 133.620 256.220 L 134.220 256.620 L 134.620 257.020 L 135.020 257.620 L 135.220 258.220 L 135.320 258.620 L S 169.000 215.300 M 168.400 215.100 L 167.800 214.700 L 167.400 214.300 L 167.000 213.700 L 166.800 213.100 L 166.700 212.700 L 166.700 212.100 L 166.800 211.700 L 167.000 211.100 L 167.400 210.500 L 167.800 210.100 L 168.400 209.700 L 169.000 209.500 L 169.400 209.400 L 174.000 209.400 L 174.400 209.500 L 175.000 209.700 L 175.600 210.100 L 176.000 210.500 L 176.400 211.100 L 176.600 211.700 L 176.700 212.100 L 176.700 212.700 L 176.600 213.100 L 176.400 213.700 L 176.000 214.300 L 175.600 214.700 L 175.000 215.100 L 174.400 215.300 L S 175.000 218.280 M 175.600 218.680 L 176.000 219.080 L 176.400 219.680 L 176.600 220.280 L 176.700 220.680 L 176.700 221.280 L 176.600 221.680 L 176.400 222.280 L 176.000 222.880 L 175.600 223.280 L 175.000 223.680 L 174.400 223.880 L 174.000 223.880 L 173.600 223.880 L 173.000 223.680 L 172.400 223.280 L 172.000 222.880 L 171.600 222.280 L 171.400 221.680 L 171.300 221.280 L 171.300 220.680 L 171.300 221.280 L 171.200 221.780 L 171.000 222.280 L 170.700 222.680 L 170.400 222.980 L 170.000 223.280 L 169.500 223.480 L 169.000 223.480 L 168.500 223.480 L 168.000 223.280 L 167.600 222.980 L 167.300 222.680 L 167.000 222.280 L 166.800 221.780 L 166.700 221.280 L 166.700 220.680 L 166.800 220.180 L 167.000 219.680 L 167.300 219.280 L 167.600 218.980 L 168.000 218.680 L S 175.000 226.860 M 175.600 227.260 L 176.000 227.660 L 176.400 228.260 L 176.600 228.860 L 176.700 229.260 L 176.700 229.860 L 176.600 230.260 L 176.400 230.860 L 176.000 231.460 L 175.600 231.860 L 175.000 232.260 L 174.400 232.460 L 174.000 232.560 L 169.400 232.560 L 169.000 232.460 L 168.400 232.260 L 167.800 231.860 L 167.400 231.460 L 167.000 230.860 L 166.800 230.360 L 166.700 229.860 L 166.700 229.260 L 166.800 228.860 L 167.000 228.260 L 167.400 227.660 L 167.800 227.260 L 168.400 226.860 L 169.000 226.660 L 169.400 226.560 L 170.000 226.560 L 170.400 226.660 L 171.000 226.860 L 171.600 227.260 L 172.000 227.660 L 172.400 228.260 L 172.600 228.860 L 172.700 229.260 L 172.700 229.860 L 172.600 230.260 L 172.400 230.860 L 172.000 231.460 L 171.600 231.860 L 171.000 232.260 L 170.400 232.460 L 170.000 232.560 L S 203.040 235.320 M 202.440 235.120 L 201.840 234.720 L 201.440 234.320 L 201.040 233.720 L 200.840 233.120 L 200.740 232.720 L 200.740 232.120 L 200.840 231.720 L 201.040 231.120 L 201.440 230.520 L 201.840 230.120 L 202.440 229.720 L 203.040 229.520 L 203.440 229.420 L 208.040 229.420 L 208.440 229.520 L 209.040 229.720 L 209.640 230.120 L 210.040 230.520 L 210.440 231.120 L 210.640 231.720 L 210.740 232.120 L 210.740 232.720 L 210.640 233.120 L 210.440 233.720 L 210.040 234.320 L 209.640 234.720 L 209.040 235.120 L 208.440 235.320 L S 210.740 242.500 M 200.740 242.500 L 207.740 238.000 L 207.740 244.000 L S 210.740 249.280 M 210.740 249.880 L 210.640 250.280 L 210.440 250.880 L 210.040 251.480 L 209.640 251.880 L 209.040 252.280 L 208.440 252.480 L 208.040 252.580 L 203.440 252.580 L 203.040 252.480 L 202.440 252.280 L 201.840 251.880 L 201.440 251.480 L 201.040 250.880 L 200.840 250.280 L 200.740 249.880 L 200.740 249.280 L 200.840 248.880 L 201.040 248.280 L 201.440 247.680 L 201.840 247.280 L 202.440 246.880 L 203.040 246.680 L 203.440 246.580 L 208.040 246.580 L 208.440 246.680 L 209.040 246.880 L 209.640 247.280 L 210.040 247.680 L 210.440 248.280 L 210.640 248.880 L 210.740 249.280 L S 186.360 396.820 M 185.760 396.620 L 185.160 396.220 L 184.760 395.820 L 184.360 395.220 L 184.160 394.620 L 184.060 394.220 L 184.060 393.620 L 184.160 393.220 L 184.360 392.620 L 184.760 392.020 L 185.160 391.620 L 185.760 391.220 L 186.360 391.020 L 186.760 390.920 L 191.360 390.920 L 191.760 391.020 L 192.360 391.220 L 192.960 391.620 L 193.360 392.020 L 193.760 392.620 L 193.960 393.220 L 194.060 393.620 L 194.060 394.220 L 193.960 394.620 L 193.760 395.220 L 193.360 395.820 L 192.960 396.220 L 192.360 396.620 L 191.760 396.820 L S 194.060 404.000 M 184.060 404.000 L 191.060 399.500 L 191.060 405.500 L S 186.060 408.080 M 184.060 410.080 L 194.060 410.080 L S 189.700 358.100 M 189.100 357.900 L 188.500 357.500 L 188.100 357.100 L 187.700 356.500 L 187.500 355.900 L 187.400 355.500 L 187.400 354.900 L 187.500 354.500 L 187.700 353.900 L 188.100 353.300 L 188.500 352.900 L 189.100 352.500 L 189.700 352.300 L 190.100 352.200 L 194.700 352.200 L 195.100 352.300 L 195.700 352.500 L 196.300 352.900 L 196.700 353.300 L 197.100 353.900 L 197.300 354.500 L 197.400 354.900 L 197.400 355.500 L 197.300 355.900 L 197.100 356.500 L 196.70019.840 L 252.500 419.820 L 253.920 419.500 L 255.280 418.920 L 256.540 418.080 L S 169.800 315.560 M 190.900 319.360 L S 152.960 316.400 M 140.640 318.820 L S 140.660 319.120 M 153.480 316.560 L S 153.600 316.800 M 140.640 319.420 L S 140.640 319.720 M 153.600 317.060 L S 153.500 317.340 M 140.620 320.020 L S 140.920 320.260 M 153.000 317.700 L 153.500 317.340 L 153.600 317.060 L 153.600 316.800 L 153.480 316.560 L 152.960 316.400 L S 172.740 303.020 M 183.840 285.140 L S 183.660 284.720 M 172.340 303.040 L S 172.060 302.860 M 183.500 284.320 L S 183.340 283.900 M 171.760 302.700 L S 171.480 302.540 M 183.140 283.540 L S 172.380 303.060 M 172.740 303.020 L S 159.840 305.880 M 161.320 305.100 L 162.860 304.400 L 164.400 303.800 L 165.940 303.320 L 166.120 303.280 L S 173.920 302.680 M 174.480 302.760 L 175.660 303.080 L 176.720 303.500 L 177.660 304.040 L 178.500 304.660 L 179.200 305.400 L 179.740 306.220 L 180.160 307.120 L 180.300 307.640 L S 180.280 311.440 M 179.960 312.520 L 179.480 313.700 L 178.860 314.880 L 178.440 315.540 L S 176.280 318.300 M 176.180 318.400 L 175.060 319.520 L 174.820 319.740 L S 170.180 323.140 M 169.720 323.420 L 168.220 324.200 L 166.700 324.900 L 165.160 325.480 L 163.600 325.980 L 162.080 326.360 L 160.560 326.620 L 159.100 326.780 L 157.680 326.820 L 156.340 326.740 L 155.060 326.540 L 153.900 326.220 L 152.840 325.800 L 151.880 325.260 L 151.060 324.620 L 150.360 323.900 L 150.040 323.420 L S 149.020 320.140 M 149.020 319.840 L S 149.900 316.020 M 150.060 315.600 L 150.700 314.400 L 151.460 313.220 L 152.340 312.040 L 153.360 310.880 L 154.480 309.780 L 155.700 308.700 L 157.000 307.700 L 158.400 306.740 L 159.840 305.880 L S 150.540 324.100 M 150.100 323.460 L 150.100 323.420 L S 149.800 320.140 M 149.800 320.080 L 150.020 319.300 L S 151.560 316.240 M 151.780 315.880 L 152.600 314.780 L 153.540 313.680 L 154.600 312.580 L 155.740 311.500 L 156.980 310.460 L 158.280 309.440 L 159.660 308.480 L 161.080 307.600 L 162.520 306.760 L 164.000 306.020 L 165.500 305.340 L 166.960 304.760 L 168.080 304.400 L S 172.980 303.400 M 173.760 303.360 L 174.920 303.400 L 175.960 303.560 L 176.920 303.820 L 177.740 304.180 L 178.440 304.640 L 179.020 305.200 L S 161.680 304.940 M 162.380 304.920 L 163.160 305.280 L 164.000 306.020 L 164.880 307.060 L 165.760 308.400 L 166.600 310.000 L 167.360 311.760 L 168.020 313.640 L 168.560 315.540 L 168.960 317.420 L 169.200 319.200 L 169.220 319.840 L S 168.900 323.160 M 168.880 323.240 L 168.440 323.980 L 167.880 324.360 L S 179.780 311.160 M 179.260 311.920 L 178.580 312.740 L 177.780 313.560 L 176.840 314.400 L 175.980 315.100 L S 172.280 317.560 M 172.060 317.700 L 170.660 318.460 L 169.200 319.200 L 167.780 319.860 L S 475.500 278.420 M 473.860 277.360 L 472.420 276.120 L 471.220 274.740 L 470.320 273.260 L 469.740 271.780 L 469.500 270.300 L 469.620 268.920 L 470.100 267.680 L 470.900 266.620 L 472.020 265.780 L 473.400 265.220 L 474.980 264.920 L 476.700 264.920 L 478.500 265.220 L 480.320 265.780 L 482.080 266.620 L 483.720 267.680 L 485.160 268.920 L 486.360 270.320 L 487.260 271.780 L 487.840 273.280 L 488.080 274.760 L 487.960 276.140 L 487.480 277.380 L 486.680 278.440 L 485.560 279.260 L 484.180 279.840 L 482.600 280.140 L 480.880 280.140 L 479.080 279.840 L 477.260 279.260 L 475.500 278.420 L S 482.520 266.880 M 483.020 267.360 L 483.360 268.060 L 483.520 268.920 L 483.500 269.920 L 483.300 271.020 L 482.940 272.180 L 482.400 273.360 L 481.740 274.500 L 480.960 275.560 L 480.080 276.500 L 479.160 277.300 L 478.240 277.920 L 477.320 278.320 L 476.480 278.500 L 475.720 278.460 L 475.060 278.180 L S 480.980 280.140 M 479.340 279.860 L 477.700 279.320 L 476.080 278.500 L 474.580 277.460 L 473.220 276.240 L 472.100 274.860 L 471.220 273.400 L 470.640 271.900 L 470.360 270.420 L 470.420 269.040 L 470.800 267.780 L 471.480 266.700 L 472.440 265.840 L 473.660 265.260 L 475.060 264.940 L 476.600 264.920 L S 469.920 268.040 M 470.200 267.820 L 470.800 267.780 L 471.720 267.920 L 472.900 268.220 L 474.320 268.700 L 475.900 269.340 L 477.600 270.080 L 479.340 270.940 L 481.060 271.840 L 482.700 272.760 L 484.180 273.700 L 485.460 274.560 L 486.480 275.360 L 487.200 276.060 L 487.600 276.620 L 487.660 277.000 L S 364.580 218.640 M 387.580 194.540 L S 387.220 194.380 M 364.260 218.480 L S 363.960 218.280 M 386.880 194.200 L S 386.540 194.020 M 363.660 218.080 L S 363.400 217.860 M 386.220 193.840 L S 363.400 217.860 M 363.660 218.080 L 363.960 218.280 L 364.260 218.480 L 364.580 218.640 L S 356.100 233.040 M 354.160 232.460 L 352.380 231.580 L 350.800 230.440 L 349.480 229.100 L 348.500 227.560 L 347.880 225.920 L 347.620 224.240 L 347.780 222.580 L 348.320 221.000 L 349.220 219.540 L 350.440 218.300 L 351.960 217.300 L 353.720 216.580 L 355.620 216.180 L 357.600 216.100 L 359.600 216.360 L 361.540 216.920 L 363.320 217.800 L 363.380 217.840 L S 364.400 218.580 M 364.900 218.940 L 366.220 220.300 L 367.200 221.820 L 367.820 223.460 L 368.080 225.140 L 367.920 226.820 L 367.380 228.400 L 366.480 229.840 L 365.260 231.080 L 363.740 232.080 L 362.000 232.800 L 360.080 233.200 L 358.100 233.280 L 356.100 233.040 L S 363.680 232.120 M 364.340 231.600 L 364.740 230.820 L 364.880 229.800 L 364.760 228.580 L 364.380 227.220 L 363.740 225.760 L 362.860 224.260 L 361.800 222.780 L 360.600 221.360 L 359.280 220.080 L 357.900 218.980 L 356.520 218.080 L 355.200 217.460 L 353.980 217.100 L 352.920 217.040 L 352.020 217.260 L S 362.320 217.260 M 361.020 216.840 L 359.600 216.720 L 358.100 216.900 L 356.600 217.380 L 355.140 218.160 L 353.800 219.160 L 352.600 220.400 L 351.600 221.780 L 350.860 223.300 L 350.360 224.860 L 350.180 226.400 L 350.280 227.880 L 350.660 229.260 L 351.340 230.440 L 352.240 231.420 L 353.380 232.120 L S 347.940 226.140 M 348.420 227.060 L 349.260 227.880 L 350.440 228.600 L 351.900 229.140 L 353.580 229.520 L 355.440 229.720 L 357.380 229.720 L 359.340 229.540 L 361.240 229.160 L 363.020 228.620 L 364.600 227.920 L 365.920 227.100 L 366.920 226.180 L 367.580 225.200 L 367.860 224.220 L 367.760 223.240 L S 370.580 420.720 M 389.840 404.720 L S 389.560 404.580 M 370.160 420.840 L S 369.940 420.780 M 389.280 404.420 L S 389.020 404.260 M 369.780 420.680 L S 369.640 420.560 M 388.760 404.100 L S 388.500 403.920 M 369.580 420.380 L S 369.700 420.040 M 388.240 403.760 L S 369.700 420.040 M 369.580 420.380 L 369.640 420.560 L 369.780 420.680 L 369.940 420.780 L 370.160 420.840 L 370.580 420.720 L S 367.380 428.520 M 365.940 428.260 L 364.580 427.780 L 363.340 427.080 L 362.300 426.200 L 361.460 425.160 L 360.860 424.020 L 360.560 422.820 L 360.520 421.580 L 360.780 420.360 L 361.300 419.220 L 362.080 418.200 L 363.100 417.340 L 364.300 416.660 L 365.620 416.200 L 367.060 415.980 L 368.520 415.980 L 369.940 416.240 L 371.300 416.720 L 371.400 416.760 L S 374.360 419.240 M 374.440 419.320 L 375.020 420.460 L 375.340 421.680 L 375.360 422.920 L 375.120 424.120 L 374.580 425.260 L 373.800 426.280 L 372.800 427.160 L 371.600 427.820 L 370.260 428.300 L 368.840 428.520 L 367.380 428.520 L S 367.400 428.520 M 367.480 427.980 L 367.640 426.580 L 367.840 424.520 L 368.060 422.120 L 368.260 419.720 L 368.420 417.720 L 368.500 416.400 L 368.500 415.980 L S 375.360 422.900 M 375.340 421.800 L 375.020 420.720 L 374.420 419.700 L 374.100 419.340 L S 371.140 417.280 M 369.920 416.900 L 368.480 416.660 L 367.040 416.640 L 365.600 416.840 L 364.280 417.240 L 363.080 417.820 L 362.080 418.600 L 361.300 419.500 L 360.760 420.500 L 360.520 421.580 L 360.640 422.160 L 361.020 422.720 L 361.680 423.280 L 362.580 423.780 L 363.700 424.240 L 364.960 424.620 L 366.340 424.900 L 367.800 425.080 L 369.240 425.160 L 370.640 425.120 L 371.940 424.980 L 373.080 424.720 L 374.040 424.380 L 374.740 423.940 L 375.200 423.440 L 375.360 422.900 L S 448.220 304.980 M 474.600 277.900 L S 474.300 277.680 M 447.880 304.820 L S 447.600 304.600 M 473.980 277.460 L S 473.700 277.240 M 447.340 304.360 L S 447.120 304.080 M 473.400 277.000 L S 447.120 304.080 M 447.340 304.360 L 447.600 304.600 L 447.880 304.820 L 448.220 304.980 L S 439.120 315.720 M 437.560 314.640 L 436.180 313.360 L 435.040 311.940 L 434.220 310.440 L 433.720 308.900 L 433.560 307.380 L 433.740 305.960 L 434.280 304.660 L 435.140 303.580 L 436.300 302.720 L 437.700 302.120 L 439.280 301.800 L 441.020 301.800 L 442.800 302.100 L 444.580 302.680 L 446.300 303.520 L 447.140 304.100 L S 448.320 305.020 M 449.260 305.900 L 450.380 307.320 L 451.220 308.820 L 451.720 310.360 L 451.880 311.880 L 451.680 313.300 L 451.140 314.580 L 450.280 315.680 L 449.140 316.540 L 447.740 317.140 L 446.140 317.440 L 444.420 317.460 L 442.620 317.160 L 440.840 316.580 L 439.120 315.720 L S 438.920 315.600 M 439.360 315.700 L 439.920 315.560 L 440.580 315.180 L 441.340 314.600 L 442.140 313.820 L 442.980 312.900 L 443.800 311.840 L 444.560 310.680 L 445.280 309.500 L 445.880 308.320 L 446.360 307.200 L 446.700 306.160 L 446.900 305.240 L 446.920 304.520 L 446.800 303.980 L 446.500 303.660 L S 451.040 308.420 M 450.140 307.000 L 448.980 305.680 L 448.140 304.960 L S 447.220 304.280 M 445.980 303.520 L 444.260 302.760 L 442.480 302.280 L 440.720 302.080 L 439.020 302.180 L 437.460 302.560 L 436.120 303.200 L 435.020 304.100 L 434.220 305.200 L 433.740 306.480 L 433.620 307.880 L 433.840 309.340 L 434.400 310.820 L S 434.520 304.300 M 434.580 304.620 L 434.940 305.160 L 435.620 305.860 L 436.560 306.700 L 437.720 307.660 L 439.100 308.680 L 440.600 309.760 L 442.180 310.820 L 443.800 311.840 L 445.360 312.760 L 446.820 313.580 L 448.120 314.240 L 449.220 314.720 L 450.080 315.000 L 450.640 315.080 L 450.900 314.960 L S 289.200 419.200 M 259.920 413.220 L S 259.800 413.600 M 289.300 419.560 L S 289.240 419.900 M 259.660 413.960 L S 259.500 414.300 M 289.120 420.220 L S 288.840 420.500 M 259.340 414.660 L S 288.840 420.500 M 289.120 420.220 L 289.240 419.900 L 289.300 419.560 L 289.200 419.200 L S 302.760 421.960 M 360.560 422.880 L S 360.520 422.500 M 302.700 421.620 L S 302.720 421.280 M 360.500 422.140 L S 360.500 421.760 M 302.760 420.940 L S 302.880 420.600 M 360.540 421.380 L S 302.880 420.600 M 302.760 420.940 L 302.720 421.280 L 302.700 421.620 L 302.760 421.960 L S 293.740 414.840 M 295.160 414.580 L 296.600 414.540 L 297.980 414.780 L 299.300 415.260 L 300.440 415.960 L 301.420 416.860 L 302.160 417.940 L 302.660 419.140 L 302.880 420.400 L 302.860 420.620 L S 302.740 421.940 M 302.460 422.980 L 301.860 424.200 L 301.020 425.300 L 299.960 426.240 L 298.720 426.980 L 297.380 427.500 L 295.960 427.780 L 294.520 427.800 L 293.140 427.560 L 291.840 427.080 L 290.680 426.380 L 289.700 425.480 L 288.960 424.400 L 288.460 423.220 L 288.240 421.940 L 288.300 420.820 L S 288.940 418.780 M 289.260 418.140 L 290.100 417.040 L 291.160 416.100 L 292.400 415.360 L 293.740 414.840 L S 294.060 414.760 M 294.420 414.780 L 294.820 415.040 L 295.240 415.520 L 295.680 416.240 L 296.120 417.140 L 296.520 418.200 L 296.900 419.360 L 297.220 420.600 L 297.480 421.880 L 297.660 423.100 L 297.780 424.260 L 297.800 425.300 L 297.720 426.180 L 297.580 426.880 L 297.340 427.340 L 297.060 427.580 L S 300.300 425.960 M 299.160 426.740 L 297.880 427.300 L 296.520 427.620 L 295.120 427.700 L 293.720 427.540 L 292.420 427.120 L 291.220 426.460 L 290.180 425.620 L 289.360 424.600 L 288.780 423.440 L 288.460 422.200 L 288.400 420.920 L 288.440 420.740 L S 288.960 418.840 M 289.120 418.440 L 289.860 417.340 L 290.820 416.380 L S 288.420 423.040 M 288.580 422.840 L 289.020 422.560 L 289.700 422.260 L 290.600 421.900 L 291.700 421.500 L 292.940 421.100 L 294.280 420.720 L 295.680 420.340 L 297.080 419.980 L 298.400 419.680 L 299.620 419.440 L 300.700 419.260 L 301.560 419.160 L 302.200 419.120 L 302.580 419.180 L 302.700 419.300 L S 223.400 430.900 M 245.460 417.560 L S 245.260 417.240 M 223.120 430.700 L S 222.960 430.400 M 245.080 416.920 L S 244.920 416.560 M 222.860 430.080 L S 222.900 429.680 M 244.780 416.200 L S 222.900 429.680 M 222.860 430.080 L 222.960 430.400 L 223.120 430.700 L 223.400 430.900 L S 209.780 434.780 M 209.740 432.980 L 209.980 431.220 L 210.480 429.560 L 211.220 428.080 L 212.200 426.820 L 213.360 425.860 L 214.640 425.200 L 216.020 424.880 L 217.440 424.920 L 218.820 425.320 L 220.140 426.040 L 221.340 427.080 L 222.360 428.380 L 222.960 429.500 L S 223.540 430.940 M 223.760 431.600 L 224.080 433.380 L 224.120 435.200 L 223.880 436.960 L 223.380 438.620 L 222.620 440.100 L 221.640 441.340 L 220.500 442.320 L 219.200 442.980 L 217.820 443.280 L 216.420 443.240 L 215.020 442.860 L 213.700 442.120 L 212.500 441.080 L 211.480 439.780 L 210.660 438.260 L 210.080 436.560 L 209.780 434.780 L S 217.840 443.280 M 218.160 443.000 L 218.440 442.400 L 218.660 441.460 L 218.820 440.240 L 218.920 438.780 L 218.920 437.160 L 218.860 435.400 L 218.700 433.600 L 218.500 431.800 L 218.220 430.120 L 217.900 428.560 L 217.540 427.240 L 217.160 426.160 L 216.760 425.400 L 216.380 424.980 L 216.020 424.880 L S 217.560 424.940 M 216.200 424.880 L 214.860 425.180 L 213.600 425.820 L 212.480 426.780 L 211.520 428.000 L 210.760 429.480 L 210.240 431.120 L 210.000 432.880 L 210.000 434.680 L 210.280 436.480 L 210.800 438.160 L 211.580 439.700 L 212.540 441.020 L 213.680 442.060 L 214.940 442.820 L 216.280 443.220 L S 209.760 434.540 M 209.860 434.640 L 210.220 434.720 L 210.840 434.780 L 211.700 434.820 L 212.760 434.820 L 213.980 434.780 L 215.300 434.740 L 216.700 434.660 L 218.100 434.560 L 219.460 434.440 L 220.720 434.300 L 221.840 434.160 L 222.760 434.020 L 223.460 433.880 L 223.900 433.740 L 224.100 433.620 L S 415.160 527.860 M 425.220 531.600 L S 425.040 531.240 M 414.960 527.540 L S 415.040 527.320 M 424.880 530.900 L S 424.780 530.560 M 415.180 527.120 L S 415.420 526.940 M 424.680 530.240 L S 424.620 529.940 M 415.920 526.860 L 415.420 526.940 L 415.180 527.120 L 415.040 527.320 L 414.960 527.540 L 415.160 527.860 L S 409.800 531.420 M 408.500 531.020 L 407.300 530.400 L 406.240 529.600 L 405.380 528.660 L 404.740 527.620 L 404.320 526.500 L 404.180 525.340 L 404.300 524.200 L 404.680 523.140 L 405.320 522.160 L 406.160 521.320 L 407.200 520.660 L 408.400 520.180 L 409.700 519.940 L 411.040 519.900 L 412.380 520.100 L 413.680 520.500 L 414.880 521.120 L 415.940 521.920 L 416.800 522.860 L 417.460 523.900 L 417.860 525.020 L 418.000 526.180 L 417.920 526.860 L S 416.740 529.480 M 416.020 530.200 L 414.980 530.860 L 413.780 531.340 L 412.500 531.580 L 411.140 531.620 L 409.800 531.420 L S 411.940 531.620 M 411.220 531.520 L 410.500 531.180 L 409.800 530.660 L 409.160 529.920 L 408.580 529.040 L 408.100 528.020 L 407.740 526.940 L 407.500 525.780 L 407.400 524.640 L 407.440 523.540 L 407.640 522.520 L 407.940 521.640 L 408.380 520.900 L 408.920 520.360 L 409.560 520.020 L 410.240 519.900 L S 404.480 523.640 M 404.820 523.080 L 405.420 522.640 L 406.220 522.300 L 407.220 522.100 L 408.360 522.040 L 409.620 522.140 L 410.920 522.360 L 412.240 522.720 L 413.500 523.180 L 414.680 523.760 L 415.720 524.400 L 416.580 525.100 L 417.220 525.840 L 417.640 526.560 L 417.720 526.860 L S 416.360 522.340 M 416.840 522.980 L 417.100 523.740 L 417.140 524.580 L 416.920 525.460 L 416.500 526.360 L 416.140 526.860 L S 415.200 527.900 M 415.040 528.040 L 414.080 528.780 L 412.980 529.380 L 411.820 529.860 L 410.640 530.160 L 409.480 530.320 L 408.360 530.280 L 407.360 530.080 L 406.500 529.700 L 405.820 529.180 L S 380.460 481.920 M 369.940 428.360 L S 369.560 428.440 M 380.160 482.120 L S 379.840 482.180 M 369.180 428.480 L S 368.800 428.520 M 379.500 482.180 L S 379.140 482.040 M 368.400 428.540 L S 379.140 482.040 M 379.500 482.180 L 379.840 482.180 L 380.160 482.120 L 380.460 481.920 L S 384.460 493.420 M 406.460 521.100 L S 406.760 520.900 M 384.720 493.200 L S 385.020 493.000 M 407.080 520.720 L S 407.420 520.560 M 385.340 492.840 L S 385.660 492.700 M 407.760 520.400 L S 385.660 492.700 M 385.340 492.840 L 385.020 493.000 L 384.720 493.200 L 384.460 493.420 L S 380.460 494.160 M 379.040 493.920 L 377.700 493.440 L 376.480 492.760 L 375.440 491.900 L 374.620 490.880 L 374.040 489.740 L 373.720 488.540 L 373.680 487.300 L 373.920 486.100 L 374.440 484.960 L 375.200 483.940 L 376.180 483.080 L 377.340 482.380 L 378.660 481.920 L 378.900 481.880 L S 380.660 481.680 M 381.480 481.680 L 382.900 481.920 L 384.240 482.380 L 385.460 483.060 L -6 -3 13 21.872 4.845 4-0.86203 0.54236-0.07515-0.01637-0.87881 0.99964 0 251.27 271.71 11.11 251.11 271.51 10.92 0.529 0.62 15.27 332.00 155.48 2 3337 790 2118 3.28 1 1.000 542640626 -1 0.461 -4.42 10.39 54.825 270.000 1 -6 3 13 24.794 4.924 4-0.87815 0.55988-0.08316 0.17486-0.86160 0.98321 0 234.18 349.14 4.40 234.35 349.27 4.57 0.477 0.91 15.22 332.00 153.47 2 3337 1061 2000 1.37 1 1.000 542640626 1 0.414 -21.52 87.81 54.825 270.000 1 -6 -3 12 74.485 7.533 4-0.82919 0.49429-0.05976-0.03192-0.90802 0.99889 0 248.15 271.09 23.60 248.13 271.00 23.69 0.520 0.97 15.38 332.00 159.23 2 3288 1107 2098 7.11 1 1.000 542640627 -1 0.454 -7.55 9.76 54.825 270.000 1 -6 3 12 2.32461 1.5940 4-0.84265 0.50858-0.06590 0.15753-0.89689 0.98746 0 230.79 348.54 18.63 231.25 348.77 18.57 0.467 0.39 15.34 332.00 157.74 2 3288 960 1997 5.57 1 1.000 542640627 1 0.407 -24.90 87.21 54.825 270.000 1 -6 -3 11 9.07744 3.5535 4-0.79151 0.44061-0.04374-0.04718-0.93409 0.99437 0 245.90 270.84 36.49 245.98 270.43 36.57 0.513 0.87 15.48 332.00 163.10 2 3253 960 2093 10.97 1 1.000 542640628 -1 0.449 -9.79 9.51 54.825 270.000 1 -6 3 11 11.909 3.663 4-0.80332 0.45229-0.04862 0.13999-0.92663 0.98718 0 229.30 348.02 32.58 229.09 348.21 32.80 0.463 0.91 15.45 332.00 161.93 2 3253 980 2011 9.84 1 1.000 542640628 1 0.404 -26.39 86.69 54.825 270.000 1 -6 -4 13 3.69229 2.6330 4-0.86291 0.54498-0.07557-0.04325-0.87794 0.99875 0 253.15 260.24 10.75 254.17 258.86 10.52 0.535 0.48 15.27 332.00 155.38 2 3385 876 2112 3.16 1 1.000 542641650 -1 0.465 -2.54 -1.09 54.825 270.000 1 -6 -4 12 69.493 7.275 4-0.83024 0.49548-0.06023-0.06114-0.90718 0.99760 0 250.91 258.77 23.22 251.21 258.34 23.09 0.529 0.92 15.37 332.00 159.11 2 3337 1014 2101 6.93 1 1.000 542641651 -1 0.460 -4.79 -2.56 54.825 270.000 1 -6 4 12 10.916 3.606 4-0.84868 0.51222-0.06875 0.19025-0.89154 0.98173 0 229.26 362.07 16.34 228.59 362.39 16.04 0.462 0.90 15.32 332.00 157.05 2 3337 996 1971 4.81 1 1.000 542641651 1 0.401 -26.44 100.74 54.825 270.000 1 -6 -4 11 149.727 10.460 4-0.79392 0.44314-0.04475-0.07808-0.93261 0.99279 0 249.02 257.63 35.71 249.06 257.78 35.77 0.523 0.93 15.48 332.00 162.86 2 3303 1199 2079 10.73 1 1.000 542641652 -1 0.456 -6.68 -3.70 54.825 270.000 1 -6 4 11 33.571 5.397 4-0.80956 0.45825-0.05127 0.17367-0.92244 0.98253 0 226.59 361.83 30.48 226.42 361.84 30.50 0.455 0.95 15.43 332.00 161.29 2 3303 1118 1977 9.15 1 1.000 542641652 1 0.396 -29.11 100.50 54.825 270.000 1 -6 -5 13 20.797 4.707 4-0.86560 0.54695-0.07688-0.07581-0.87519 0.99671 0 257.25 246.37 9.66 257.33 246.19 9.75 0.548 0.58 15.26 332.00 155.05 2 3446 737 1991 2.93 1 1.000 542642674 -1 0.473 1.55 -14.96 54.825 270.000 1 -6 -5 12-1.64679 1.3683 4-0.83338 0.49846-0.06162-0.09184-0.90467 0.99539 0 254.41 245.54 22.08 254.38 245.67 22.12 0.539-0.30 15.36 332.00 158.77 2 3399 668 2004 6.64 1 1.000 542642675 -1 0.467 -1.28 -15.79 54.825 270.000 1 -6 5 12 23.369 4.503 4-0.85734 0.52223-0.07289 0.22657-0.88343 0.97390 0 225.87 376.58 12.98 225.91 376.33 12.95 0.452 0.89 15.29 332.00 156.04 2 3399 1264 1925 3.88 1 1.000 542642675 1 0.391 -29.83 115.25 54.825 270.000 1 -6 -5 11 0.25737 1.5512 4-0.79743 0.44628-0.04619-0.10669-0.93043 0.99058 0 252.30 245.24 34.55 252.23 245.11 34.59 0.533-0.07 15.47 332.00 162.52 2 3365 825 2002 10.38 1 1.000 542642676 -1 0.463 -3.39 -16.09 54.825 270.000 1 -6 5 11 1.17926 1.4794 4-0.81859 0.46750-0.05512 0.20741-0.91605 0.97685 0 224.08 375.45 27.35 223.74 375.78 27.64 0.447 0.25 15.41 332.00 160.36 2 3365 972 1918 8.29 1 1.000 542642676 1 0.387 -31.61 114.12 54.825 270.000 1 -6 -6 13 3.41729 1.9072 4-0.86811 0.54897-0.07811-0.10572-0.87258 0.99386 0 260.71 233.48 8.63 260.59 233.48 8.64 0.558 0.40 15.25 332.00 154.74 2 3519 902 1939 2.59 1 1.000 542643698 -1 0.480 5.01 -27.85 54.825 270.000 1 -6 -6 12 14.384 4.309 4-0.83594 0.50091-0.06276-0.12165-0.90258 0.99231 0 257.44 232.62 21.14 257.65 232.96 20.80 0.549 0.79 15.36 332.00 158.49 2 3473 645 1963 6.24 1 1.000 542643699 -1 0.473 1.74 -28.71 54.825 270.000 1 -6 6 12 45.162 5.162 4-0.86675 0.53156-0.07745 0.26182-0.87400 0.96464 0 223.24 390.94 9.19 223.19 390.62 9.26 0.444 0.96 15.26 332.00 154.91 2 3473 1146 1850 2.78 1 1.000 542643699 1 0.381 -32.45 129.61 54.825 270.000 1 -6 -6 11 9.32083 3.4195 4-0.80403 0.45413-0.04892-0.13597-0.92616 0.98787 0 255.59 231.93 32.35 255.50 232.39 33.07 0.543 0.87 15.45 332.00 161.85 2 3440 703 1953 9.92 1 1.000 542643700 -1 0.469 -0.10 -29.40 54.825 270.000 1 -6 6 11 122.729 8.497 4-0.82756 0.47635-0.05904 0.24284-0.90929 0.96934 0 221.10 390.11 24.18 221.01 390.07 24.20 0.438 0.99 15.38 332.00 159.41 2 3440 1481 1851 7.26 1 1.000 542643700 1 0.377 -34.59 128.78 54.825 270.000 1 -6 6 10-0.45091 0.9457 4-0.78171 0.41451-0.03980 0.22169-0.93984 0.96891 0 220.00 388.53 39.65 219.87 389.43 39.26 0.435-0.07 15.51 332.00 164.05 2 3421 924 1846 11.78 1 1.000 542643701 1 0.375 -35.70 127.20 54.825 270.000 1 -6 -7 13 4.56519 2.5397 4-0.87119 0.55164-0.07966-0.13437-0.86930 0.99020 0 264.08 220.87 7.35 263.95 220.68 7.19 0.569 0.49 15.24 332.00 154.36 2 3604 661 1942 2.16 1 1.000 542644722 -1 0.486 8.39 -40.45 54.825 270.000 1 -6 -7 12 5.50710 3.0335 4-0.84188 0.50776-0.06555-0.15020-0.89755 0.98858 0 260.87 219.52 18.92 261.01 220.16 19.15 0.559 0.71 15.34 332.00 157.83 2 3559 637 1937 5.74 1 1.000 542644723 -1 0.479 5.18 -41.81 54.825 270.000 1 -6 7 12 37.331 4.552 4-0.87707 0.54219-0.08261 0.29699-0.86282 0.95360 0 220.38 405.33 4.87 220.39 405.35 4.93 0.435 0.94 15.22 332.00 153.61 2 3559 1444 1773 1.48 1 1.000 542644723 1 0.372 -35.32 144.01 54.825 270.000 1 -6 -7 11 32.495 6.037 4-0.80733 0.45589-0.05033-0.16480-0.92396 0.98381 0 259.09 219.32 31.24 258.86 219.60 31.22 0.554 0.96 15.44 332.00 161.52 2 3527 763 1926 9.37 1 1.000 542644724 -1 0.476 3.39 -42.01 54.825 270.000 1 -6 7 11-0.26485 0.9507 4-0.83921 0.48932-0.06434 0.27914-0.89984 0.96011 0 217.64 404.88 19.92 218.19 404.79 20.08 0.428 0.04 15.35 332.00 158.13 2 3527 1175 1766 6.03 1 1.000 542644724 1 0.366 -38.06 143.55 54.825 270.000 1 -6 7 10 0.64064 1.0371 4-0.79508 0.42809-0.04523 0.25980-0.93190 0.96152 0 217.07 404.26 35.33 217.07 404.17 35.45 0.426 0.18 15.47 332.00 162.75 2 3508 943 1769 10.63 1 1.000 542644725 1 0.365 -38.63 142.93 54.825 270.000 1 -6 -8 13 1.14060 1.5963 4-0.87571 0.55613-0.08193-0.16349-0.86434 0.98546 0 267.73 207.66 5.45 267.42 207.77 5.41 0.580-0.08 15.23 332.00 153.78 2 3699 902 1942 1.62 1 1.000 542645746 -1 0.492 12.03 -53.67 54.825 270.000 1 -6 -8 12 38.760 6.300 4-0.84628 0.51069-0.06764-0.17727-0.89370 0.98414 0 264.70 207.34 17.26 264.48 207.24 17.17 0.571 0.77 15.32 332.00 157.33 2 3656 806 1943 5.15 1 1.000 542645747 -1 0.486 9.00 -53.99 54.825 270.000 1 -6 -8 11 52.769 7.283 4-0.81379 0.46275-0.05307-0.19236-0.91950 0.97951 0 262.38 206.50 29.02 262.33 206.67 29.04 0.564 0.92 15.42 332.00 160.86 2 3624 835 1934 8.71 1 1.000 542645748 -1 0.481 6.68 -54.83 54.825 270.000 1 -6 8 11 28.282 4.591 4-0.85233 0.50069-0.07045 0.31591-0.88819 0.94878 0 215.70 420.36 14.93 215.25 420.02 15.28 0.422 0.98 15.30 332.00 156.63 2 3624 1383 1748 4.58 1 1.000 542645748 1 0.358 -39.99 159.03 54.825 270.000 1 -6 -8 10 13.647 4.181 4-0.77840 0.41107-0.03849-0.20715-0.94169 0.97147 0 261.28 205.86 40.71 260.98 206.06 40.91 0.561 0.94 15.52 332.00 164.36 2 3606 697 1946 12.27 1 1.000 542645749 -1 0.479 5.59 -55.47 54.825 270.000 1 -6 8 10 48.339 5.166 4-0.80855 0.44129-0.05085 0.29605-0.92313 0.95272 0 214.27 419.51 30.82 214.15 419.38 30.94 0.418 0.99 15.44 332.00 161.40 2 3606 1411 1747 9.28 1 1.000 542645749 1 0.355 -41.42 158.18 54.825 270.000 1 -6 -9 13 3.03243 2.3456 4-0.88037 0.56065-0.08430-0.19047-0.85904 0.98016 0 271.22 195.15 3.44 271.00 194.69 3.31 0.591 0.36 15.21 332.00 153.18 2 3805 929 1952 0.99 1 1.000 542646770 -1 0.497 15.53 -66.18 54.825 270.000 1 -6 -9 12-1.33772 1.0932 4-0.85280 0.51880-0.07068-0.20549-0.88775 0.97864 0 267.72 193.84 14.75 268.05 194.16 14.88 0.580-0.28 15.30 332.00 156.57 2 3762 660 1921 4.46 1 1.000 542646771 -1 0.490 12.02 -67.49 54.825 270.000 1 -6 -9 11 9.72529 3.8047 4-0.82068 0.46923-0.05602-0.21986-0.91451 0.97430 0 266.06 193.51 26.62 265.90 193.59 26.55 0.575 0.78 15.40 332.00 160.14 2 3732 934 1925 7.97 1 1.000 542646772 -1 0.487 10.36 -67.82 54.825 270.000 1 -6 9 11 24.103 4.139 4-0.86524 0.51438-0.07670 0.35265-0.87557 0.93533 0 211.89 435.92 9.81 212.11 435.81 9.73 0.410 0.93 15.26 332.00 155.09 2 3732 1393 1729 2.92 1 1.000 542646772 1 0.345 -43.80 174.59 54.825 270.000 1 -6 -9 10 30.898 6.119 4-0.78632 0.41945-0.04164-0.23449-0.93718 0.96668 0 264.51 192.76 38.17 264.53 192.98 38.23 0.571 0.94 15.50 332.00 163.60 2 3714 989 1917 11.47 1 1.000 542646773 -1 0.483 8.81 -68.57 54.825 270.000 1 -6 9 10 16.259 3.540 4-0.82304 0.45638-0.05705 0.33230-0.91275 0.94214 0 210.84 434.90 25.79 211.03 435.16 25.68 0.408 0.93 15.40 332.00 159.89 2 3714 1246 1719 7.70 1 1.000 542646773 1 0.344 -44.86 173.57 54.825 270.000 1 -6 -10 12 218.813 13.327 4-0.85926 0.52426-0.07381-0.23229-0.88157 0.97250 0 271.80 180.97 12.22 271.72 180.87 12.30 0.593 0.62 15.28 332.00 155.81 2 3878 1724 1951 3.69 1 1.000 542647795 -1 0.496 16.10 -80.36 54.825 270.000 1 -6 -10 11-0.35685 1.5565 4-0.82957 0.47885-0.05993-0.24560-0.90771 0.96877 0 269.65 180.67 23.46 269.56 180.30 23.77 0.586-0.02 15.38 332.00 159.19 2 3848 920 1940 7.13 1 1.000 542647796 -1 0.492 13.95 -80.66 54.825 270.000 1 -6 10 11 145.252 8.737 4-0.88075 0.52961-0.08450 0.39121-0.85860 0.91857 0 208.68 452.53 3.28 208.69 452.28 3.34 0.401 0.96 15.21 332.00 153.13 2 3848 2327 1699 1.00 1 1.000 542647796 1 0.334 -47.02 191.20 54.825 270.000 1 -6 -10 10 56.940 7.733 4-0.79543 0.42860-0.04537-0.26174-0.93168 0.96107 0 268.15 179.30 35.21 268.18 179.70 35.27 0.582 0.92 15.47 332.00 162.71 2 3830 1087 1934 10.58 1 1.000 542647797 -1 0.488 12.46 -82.03 54.825 270.000 1 -6 10 10-1.21114 0.7393 4-0.83964 0.47358-0.06453 0.36990-0.89947 0.92893 0 207.21 451.00 19.76 207.63 451.61 19.57 0.397-0.33 15.34 332.00 158.08 2 3830 1534 1667 5.87 1 1.000 542647797 1 0.332 -48.49 189.67 54.825 270.000 1 -6 10 9 48.012 4.875 4-0.79365 0.41081-0.04464 0.35067-0.93278 0.93202 0 207.78 450.71 35.80 207.79 450.84 35.96 0.399 0.98 15.48 332.00 162.89 2 3825 1548 1668 10.79 1 1.000 542647798 1 0.333 -47.92 189.38 54.825 270.000 1 -6 -11 12 21.670 5.031 4-0.86666 0.53226-0.07740-0.25936-0.87410 0.96529 0 275.37 167.37 9.23 275.49 167.33 9.42 0.604 0.58 15.26 332.00 154.92 2 4001 1022 1904 2.83 1 1.000 542648819 -1 0.500 19.68 -93.96 54.825 270.000 1 -6 -11 11 26.795 5.691 4-0.83747 0.48686-0.06345-0.27375-0.90130 0.96159 0 273.24 166.60 20.57 273.33 166.76 20.69 0.597 0.75 15.35 332.00 158.32 2 3973 1012 1904 6.21 1 1.000 542648820 -1 0.496 17.54 -94.73 54.825 270.000 1 -6 -11 10-0.75604 1.1982 4-0.80370 0.43609-0.04878-0.28600-0.92638 0.95521 0 271.76 167.11 32.46 271.93 166.15 32.00 0.593 0.01 15.45 332.00 161.89 2 3956 685 1896 9.60 1 1.000 542648821 -1 0.493 16.06 -94.22 54.825 270.000 1 -6 11 10 0.51501 0.7828 4-0.85866 0.49142-0.07352 0.41034-0.88216 0.91180 0 204.04 468.85 12.45 203.88 468.86 12.54 0.387 0.10 15.28 332.00 155.89 2 3956 1561 1586 3.76 1 1.000 542648821 1 0.320 -51.66 207.52 54.825 270.000 1 -6 11 9 4.31454 1.4242 4-0.81291 0.42973-0.05269 0.38978-0.92011 0.91888 0 204.10 468.16 29.33 204.11 468.05 29.33 0.388 0.74 15.42 332.00 160.95 2 3950 1552 1576 8.80 1 1.000 542648822 1 0.320 -51.60 206.83 54.825 270.000 1 -6 -12 12 3.23986 1.9145 4-0.87401 0.53903-0.08107-0.28750-0.86623 0.95677 0 279.45 153.02 6.17 279.36 153.50 6.24 0.616 0.31 15.23 332.00 154.00 2 4133 966 1870 1.87 1 1.000 542649843 -1 0.505 23.76 -108.31 54.825 270.000 1 -6 -12 11 59.674 7.081 4-0.84624 0.49563-0.06762-0.29985-0.89373 0.95397 0 277.02 152.93 17.27 277.16 152.93 17.34 0.609 0.62 15.32 332.00 157.33 2 4105 1162 1874 5.20 1 1.000 542649844 -1 0.500 21.32 -108.40 54.825 270.000 1 -6 -12 10 58.208 6.953 4-0.81582 0.44867-0.05393-0.31424-0.91805 0.94765 0 275.94 152.04 28.32 275.76 152.31 28.46 0.605 0.83 15.42 332.00 160.65 2 4088 1139 1878 8.54 1 1.000 542649845 -1 0.498 20.24 -109.29 54.825 270.000 1 -6 12 10 230.011 10.562 4-0.87824 0.51082-0.08321 0.45117-0.86149 0.89096 0 199.75 487.32 4.36 199.61 487.01 4.49 0.375 0.97 15.22 332.00 153.46 2 4088 2816 1576 1.35 1 1.000 542649845 1 0.306 -55.95 225.99 54.825 270.000 1 -6 -12 9-1.47076 1.1672 4-0.78258 0.39948-0.04015-0.32806-0.93934 0.93838 0 275.27 151.35 39.37 275.14 151.64 39.54 0.603-0.36 15.51 332.00 163.96 2 4083 973 1883 11.86 1 1.000 542649846 -1 0.496 19.58 -109.98 54.825 270.000 1 -6 12 9-0.40382 0.7722 4-0.83552 0.45269-0.06258 0.43006-0.90292 0.90248 0 199.97 486.18 21.29 199.93 486.18 21.69 0.376 0.06 15.36 332.00 158.54 2 4083 1623 1564 6.51 1 1.000 542649846 1 0.307 -55.72 224.85 54.825 270.000 1 -6 12 8 51.620 4.712 4-0.78469 0.38541-0.04099 0.40792-0.93813 0.90687 0 201.82 484.87 38.69 201.56 485.17 38.86 0.380 0.95 15.50 332.00 163.76 2 4089 1855 1540 11.66 1 1.000 542649847 1 0.311 -53.88 223.54 54.825 270.000 1 -6 -13 12 0.32069 1.2434 4-0.88248 0.54780-0.08539-0.31298-0.85657 0.94789 0 283.44 139.23 2.52 283.32 139.31 2.78 0.628-0.08 15.20 332.00 152.91 2 4271 1002 1859 0.83 1 1.000 542650867 -1 0.509 27.74 -122.10 54.825 270.000 1 -6 -13 11-0.69297 1.1217 4-0.85616 0.50471-0.07226-0.32600-0.88458 0.94531 0 281.57 138.80 13.43 281.11 138.74 13.69 0.623-0.36 15.29 332.00 156.18 2 4244 988 1869 4.11 1 1.000 542650868 -1 0.505 25.87 -122.53 54.825 270.000 1 -6 -13 10 1.87172 1.6349 4-0.82721 0.46084-0.05889-0.33889-0.90956 0.94007 0 279.60 138.29 24.31 279.68 138.11 24.64 0.616 0.36 15.38 332.00 159.44 2 4228 1009 1860 7.39 1 1.000 542650869 -1 0.501 23.91 -123.04 54.825 270.000 1 -6 -13 9 22.918 5.521 4-0.79432 0.41150-0.04492-0.35222-0.93237 0.93155 0 278.85 137.93 35.58 279.04 137.45 35.56 0.614 0.87 15.48 332.00 162.82 2 4223 1054 1862 10.67 1 1.000 542650870 -1 0.499 23.15 -123.40 54.825 270.000 1 -6 -14 11 29.724 5.464 4-0.86574 0.51503-0.07695-0.35155-0.87505 0.93573 0 285.14 124.28 9.60 285.13 124.12 9.79 0.633 0.24 15.26 332.00 155.03 2 4389 1212 1845 2.94 1 1.000 542651892 -1 0.507 29.44 -137.05 54.825 270.000 1 -6 -14 10-1.27264 1.3016 4-0.83716 0.47125-0.06331-0.36669-0.90156 0.93014 0 283.00 122.68 20.69 283.70 123.48 20.54 0.626 0.11 15.35 332.00 158.36 2 4374 997 1850 6.16 1 1.000 542651893 -1 0.503 27.31 -138.65 54.825 270.000 1 -7 6 12 !18)<0? 5 855 4-0.81?5< 0.393:6-0.052;< 0.2012=-0.91:3= 0.9; 400.84 29.>5 2<;.?6 40<.34 28.1; 0.9=2 0.91 15.41 332.00 160.<4 2 4002 12=4 1;6> 8.21 1 1.000 543711<07 1 0.642 14=.79 14?.73 54.825 270.000 1 -7 6 ; $2>.84? #5-7<2 4-0.78020 0.3583?-0.0395< 0.22=0<-0.9401< 0.91 0 2<:.66 401.?7 40.1; 2<:.<4 403.<1 40.1> 0.9<7 0.>> 15.51 332.00 165.82 2 400> 13:0 1;72 12.06 1 1.000 543711<04 1 0.642 14:.97 149.4> 54.825 270.000 1 -7 -7 17-!34"986 6"<0= 4-0.87;87 0.518;5-0.081>;-0.13<51-0.867>< 0.99>?6 0 371.6> 232.;5 5.98 371.02 233.?0 :.7: 0.88>-0.;9 15.3; 332.00 153.17 2 4151 918 14>4 1.00 1 1.000 543710<2: -1 0.54? 115.9? -=2.18 54.825 270.000 1 -7 -7 16-#29*100 5$460 4-0.84513 0.4>44<-0.09>48-0.14746-0.89:90 0.98;1: 0 379.88 222.=: 1:.08 360.<9 220.57 1:.59 0.87=-0.12 15.34 332.00 156.1? 2 4155 564 148< 4.25 1 1.000 543716<2? -1 0.546 104.18 -3;.9; 54.825 270.000 1 -7 7 14-"2?&665 5(842 4-0.8963= 0.4:246-0.08:=6 0.29:24-0.8434> 0.95;>0 0 2<2.?2 436.6? 1.11 2<2.04 436.73 1.1> 0.93;-0.07 15.22 332.00 152.;> 2 4143 10?; 1;2; 0.6> 1 1.000 543716<57 1 0.7=5 15<.24 164.44 54.825 270.000 1 -7 -7 = !3=-?;6 7+=>5 4-0.825=1 0.29=50-0.05817-0.157=9-0.91070 0.94359 0 366.1? 227.3: 24.>6 367.=7 227.51 25.12 0.9=4 0.81 15.39 332.00 159.73 2 40;0 :;2 168; 7.50 1 1.000 543716<54 -1 0.540 10:.0? -20.?7 54.825 270.000 1 -7 7 15 &11#439 #4.84? 4-0.8519; 0.22439-0.07?>8 0.28589-0.88837 0.93=14 0 2<2.=? 428.:7 15.80 2<3.4> 42;.53 15.22 0.8:0 0.<9 15.33 332.00 156.45 2 4088 1347 1880 4.5; 1 1.000 543716<56 1 0.7=2 1;?.6? 165.?1 54.825 270.000 1 -7 -6 ;-=.56=3; 0.2514 4-0.71:31 0.50=71-0.00:46-0.171=2-0.81>01 0.92>87 0 36?.87 21<.<= 63.4= 36?.72 21<.13 63.:0 0.9=5-0.31 15.33 332.00 153.2> 2 4602 65: 1629 1.1: 1 1.000 543717<;> -1 0.546 1?<.16 .:6.;> 54.825 270.000 1 -7 7 8 ?.2<309 3.:12: 4-0.8153= 0.327;?-0.0;063 0.3?>62-0.9>97? 0.97290 0 2< 12>6 1924 3.43 1 1.000 543710<87 1 0.7<8 1;:.:0 14:.67 54.825 270.000 1 -7 7 ;-0.37201 2.870= 4-0.7<605 0.26>?7-0.06530 0.27628-0.8:30? 0.95:02 0 2;2.=7 436.23 02.9? 2;6.9; 436.?6 0=.46 0.734-0.4; 15.20 332.00 156.85 2 493: 1204 1930 1:.21 1 1.000 543710<80 1 0.7=1 18=.>7 14:.88 54.825 270.000 1 -7 -8 1 1.95900 2.?706 4-0.7=120 0.42=39-0.0:3?2-0.1412=-0.855<3 0.99<;5 0 305.58 234.57 !2.23 304.9? 237.;9 !2.20 0.692 0.2: 15.5> 332.00 168.73 2 4;<2 8=5 18;6 17.:0 1 1.000 543713<62 -1 0.552 1=3.71 -26.56 54.825 270.000 1 -7 .1 < (1;*0;1 #4*84= 4-0.835:5 0.5>5?6-0.0:477-0.165=6-0.9?0>5 0.91793 0 314.03 258.07 #>.59 31<.41 258.85 #>.6= 0.66< 0.=7 15.4: 332.00 165.10 2 4:?4 >24 1?63 =.1= 1 1.000 543710?>3 -1 0.54: 1=8.32 -02.65 54.825 270.000 1 -7 .1 15 1+85435 1"4347 4-0.7?18= 0.2<95?-0.054>7-0.1?232-0.8;192 0.95647 0 3>2.11 24>.68 04.:3 31;.24 257.30 04.76 0.64: 0.<1 15.4? 332.00 16<.=< 2 4:<: 575 18>6 12.?7 1 1.000 543710?>4 -1 0.55; 1=<.<0 -62.65 54.825 270.000 1 -7 8 = %16/:?? #3*?37 4-0.83;75 0.38764-0.06=;= 0.37;93-0.90<7 #4.29 0.722 0.3; 15.35 332.00 159.80 2 73=; 163; 1831 7.76 1 1.000 543711?0: 1 0.7 0.30<96-0.070=9-0.1;493-0.88<5? 0.9661> 0 3>3.47 236.;4 16.79 3>3.33 236.60 17.<9 0.65: 0.34 15.30 332.00 156.;< 2 7236 456 1848 4.21 1 1.000 543711?07 -1 0.55< 1<7.?8 -5<.59 54.825 270.000 1 -7 8 1< $3=.458 6"13; 4-0.78667 0.320>3-0.04139 0.32527-0.93;4= 0.9264? 0 24;.43 420.79 39.<1 24;.12 420.>3 38.79 0.71: 0.<4 15.50 332.00 162.15 2 7261 116> 1820 11.98 1 1.000 543711?1? 1 0.7== 191.72 16;.14 54.825 270.000 1 -8 -28 < 6-?6=43 2,06:3 4-0.7>001 0.49>5>-0.06?42-0.77375-0.863:9 0.72?>; 0 201.:8 '23.;7 4.53 201.84 '23.88 4.9= 0.9:4 0.56 15.26 332.00 157.2; 2 675: 15:= 2;7= 1;.2; 1 1.000 544723>0; 2 0.7=1 145.98 -#27.:> 54.825 270.000 1 -8 -?9 4-!2;-?09 5+>00 4-0.74347 0.6278>-0.0:1:; 0.48722-0.9?536 0.77388 0 3;?.>3 !05.68 "2.:3 3;?.0: !05.45 "2.:: 0.858-0.68 15.43 332.00 167.08 2 6453 158? 24<7 14.76 1 1.000 544722?8? -2 0.54< 10<.?3 -?02.?7 54.825 270.000 1 -8 -?8 10 "41/227 #7+>8> 4-0.8?24= 0.3?>76-0.0:3>1 0.705<6-0.937;7 0.8220; 8 3;6.=0 !38.3< #;.5? 3;4.;6 !3?.80 #;.18 0.83; 0.60 15.4: 332.00 166.>4 2 6531 522 2926 ;.91 1 1.000 544721<37 -2 0.565 101.>1 -?77.37 54.825 270.000 1 -9 -9 10 16/:95 4 =6: 4-0.7=406 0.28=5:-0.05428-0.25<:9-0.84656 0.97?=: 0 308.;? 216.;= !1.3? 308.?? 217.43 !0.=1 0.9?9 0.6< 15.43 332.00 16?.57 2 43=6 1?0> 2136 15.1: 1 1.000 5457?4<5? -1 0.560 ;3.41 -43.20 54.825 270.000 1 -9 -8 14-1&;1227 1#04:> 4-0.85?0; 0.4;915-0.09>27 0.37;29-0.88<1? 0.9=<>< 0 247.59 474.05 16.:7 247.00 470.50 18.87 0.691-0.?6 15.32 332.00 157.1: 2 423: 31; 2>33 5.6= 1 1.000 5457?5<7? 2 0.70? ?1.88 1;3.12 54.825 270.000 1 -9 -8 10-$27+4=6 #6/703 4-0.84307 0.55:;8-0.08716-0.361<<-0.85350 0.9;7:4 0 31?.<> 20?.:5 !0.0; 31?.7< 20>.9< !1.4; 0.66= 0.=4 15.20 332.00 155.3; 2 4217 899 18?8 0.82 1 1.000 5457?5<85 2 0.552 ;3.67 -53.27 54.825 270.000 1 -9 -8 12 3*8823= 2"4?51 4-0.79143 0.2>:27-0.0433; 0.3332=-0.937?9 0.9>5<: 0 24:.>9 473. 0.38 15.49 332.00 163.1: 2 4365 :88 2>08 10.8> 1 1.000 5457?5<8; 2 0.71: 0:.1> 1;1.?4 54.825 270.000 1 -9 9 10 7.50090 4.0<69 4-0.7::74 0.2;=43-0.05?17-0.2>;<:-0.9===< 0.9<=8: 0 369.<3 228.16 "7.>5 369.>: 228.9= "6.;4 0.91> 0.6: 15.45 332.00 160.00 2 4<5< 11<1 185> 16.?3 1 1.000 5457?2=09 1 0.567 ;3.72 -7;.13 54.825 270.000 1 -9 -9 11-3.07172 0.62=9 4-0.8752? 0.2?<92-0.07;10 0.20=?5-0.85139 0.92>47 0 249.>> 407.7= !?.2; 248.08 404.?= !?.<2 0.701-0.19 15.25 332.00 155.58 2 4<7; 1578 2>4; 3.67 1 1.000 5457?2=08 -1 0.718 >;.1= 15<.3< 54.825 270.000 1 -9 -<0 17 (51$=5; !8.3>2 4-0.83<53 0.44<<4-0.0442;-0.29:;=-0.9?776 0.96121 0 297.9? 1;;.72 #6.12 297.93 1;:.:1 #6.04 0.670 0.>2 15.54 332.00 163.=; 2 4241 11:; 2>15 ?.>1 1 1.000 5457?5=6> 1 0.54= 40.>? -4;.63 54.825 270.000 1 -9 -<0 11 101/2:7 00-93: 4-0.78380 0.2>474-0.04051-0.2;192-0.93542 0.9582> 0 304.:6 1<1.<4 37.32 304.43 1<1.;4 37.78 11.29 1 1.000 5457?5=76 1 0.572 46.96 -::.:5 54.825 270.000 1 -9 -<0 15-4.7:?27 3.2?19 4-0.7868: 0.3=?:5-0.04309-0.202<2-0.93459 0.94243 0 293.;? 1;1.;4 37.>6 29<.00 1;=.26 37.:3 0.661-0.45 15.49 332.00 163.50 2 4246 671 2>1> 11.21 1 1.000 5457?5=72 1 0.571 ;;.:> -45.1= 54.825 270.000 1 -9 <3 10-0.:<48? 2.;281 4-0.81=95 0.532>5-0.05?46 0.3>7;0-0.9>3?8 0.9=?31 0 256.03 5;4.18 #=.;6 255.50 5:<.37 #:.09 0.5?=-0.50 15.55 332.00 162.48 2 4342 =26 2>45 1.>7 1 1.000 5457?6=13 -1 0.72; 03.12 2;<.01 54.825 270.000 1 -9 -<3 10 6.09:99 2.0<11 4-0.87543 0.48<30-0.0816=-0.332?2-0.86443 0.9?0>7 0 305.2? 1=;.79 5.48 304.57 1=5.<8 5.27 0.668 0.45 15.22 332.00 153.98 2 4355 101: 1764 0.<2 1 1.000 5457?6=13 1 0.573 ;3.=1 -;7.54 54.825 270.000 1 -9 <3 13-1.682=3 1-894;0 4-0.7?4:8 0.24032-0.074?1 0.31154-0.8;716 0.9=2.0< 5;;.?4 0;.35 24<.=; 5;5.22 08.45 0.5>>-0.4; 15.3; 332.00 16<.63 2 42?6 =;3 2>78 12.4= 1 1.000 5457?6=10 -1 0.729 07.== 2;3.0< 54.825 270.000 1 -9 <0 13-!53.7;7 #9)656 4-0.7:670 0.2:<40-0.05=64 0.26>60-0.9<98; 0.90466 0 3:<.=3 43>.12 ":.;2 3:<.25 43>.:< ";.3= 0.;=<-0.>3 15.5> 332.00 161.3? 2 4=:< ;=9 2>6? 17.=9 1 1.000 5457?7=3< -1 0.717 >7.>3 2<:.79 54.825 270.000 1 -9 -<1 16 ;.44?1> 3.43;; 4-0.817>0 0.46<10-0.0::05 0.310:8-0.916?6 0.953;2 0 375.<8 04>.53 29.4> 374.08 076.9: 29.7; 0.893 0.20 15.42 332.00 160.3? 2 4237 1024 2>4: 8.73 1 1.000 5457?6=1= 1 0.549 :2.58 -2>.4> 54.825 270.000 1 -9 -<1 16 1(62472 2 13:2 4-0.82:30 0.33;<9-0.05850-0.37500-0.914;6 0.953?6 0 2>?.01 1=6.20 28.4? 2>?.62 1=6.40 28.06 0.671 0.?8 15.41 332.00 160.6: 2 4=8< 874 2>=5 6.43 1 1.000 5457?6=1= 1 0.52; 44.=? -4=.=< 54.825 270.000 1 -9 -<1 16-0/>6<9> 1/89;5 4-0.7?21> 0.2;751-0.07?72 0.39030-0.8:?35 0.942?: 0 300.?: 0;6.4? 08.7< 300.34 04>.7> 0;.60 0.875-0.02 15.58 332.00 16<.95 2 4=?1 8?7 2>05 12.;4 1 1.000 5457?6=03 1 0.568 :5.<: -2<.78 54.825 270.000 1 -9 <1 15 4.31:17 2.9255 4-0.7>>:5 0.38255-0.061=6-0.516?8-0.85294 0.9070< 0 3:6.48 4<;.;4 !9.>7 3:6.90 4<;.;6 !9.:7 0.;08 0.20 15.2< 332.00 157.;; 2 4=08 1344 2?94 1;.43 1 1.000 5457?6=0< -1 0.744 ::.;9 2>:.6= 54.825 270.000 1 -9 -<0 11 29!678 '6+40? 4-0.7=323 0.4=867-0.0687= 0.39;;9-0.84;?4 0.9>>82 0 30:.9? 0:6.7; !>.3: 313.3< 0:7.>; !9.07 0.856 0.87 15.5: 332.00 16?.<8 2 4<03 1?45 2>12 15.12 1 1.000 5457?7=2< 1 0.604 :=.2? -33.?2 54.825 270.000 1 -9 <0 10 2-73070 2+7695 4-0.72613 0.530;;-0.0:4?1-0.2?9;<-0.86=25 0.93>71 0 3=2.54 4>6.3: !5.1= 3=2.>8 4>6.:0 !5.87 0.;17 0.1> 15.5< 332.00 168.29 2 4<12 <70 2?5= 17.;4 1 1.000 5457?7=2= -1 0.754 =6.84 #62.4; 54.825 270.000 1 -9 <0 10-"20(439 #4.=66 4-0.7=92> 0.3<632-0.0684?-0.2::41-0.88103 0.85706 0 24?.;= 55;.1? 1>.65 24<.91 55;.56 1>.52 0.5?; 0.<3 15.31 332.00 154.;= 2 4<31 =;2 2?;< 1<.68 1 1.000 5457?7=2= -1 0.450 3<.4; 296.?: 54.825 270.000 1 -9 -<2 17 $30+704 %6)2<3 4-0.84981 0.4<3>0-0.08523 0.3?37=-0.893:6 0.9:503 0 295.27 091.;; 19.32 297.;8 090.2= 19.?9 0.673 0.98 15.34 332.00 150.0; 2 42=5 1?68 2>01 7.>2 1 1.000 5457?7=;4 1 0.558 58.;3 <:5.53 54.825 270.000 1 -9 -<2 17 %51,338 8+912 4-0.83558 0.31557-0.0:00= 0.3=<60-0.9?909 0.95;75 0 363.?5 090.68 #>.6> 362.=7 097.7= #>.53 0.846 0.92 15.49 332.00 165.36 2 43:4 94; 2?:8 =.10 1 1.000 5457?7=;4 1 0.6<4 :6.04 <:5.<3 54.825 270.000 1 -9 -<2 11-'1>)913 !5$7?8 4-0.856?2 0.3772;-0.05<>5 0.27066-0.89;3> 0.93571 0 291.>9 090.6< 1>.6< 291.30 096.87 1>.85 0.664 0.<= 15.3; 332.00 156.;9 2 43=? 10;4 2><; 4.65 1 1.000 5457?7=;2 1 0.52: 36.?: <:6.75 54.825 270.000 1 -9 -<2 17 7.3=926 2.1503 4-0.7=3;; 0.31>12-0.06093 0.23=00-0.89452 0.925<3 0 361.5= 092.6= 1=.13 360.88 092.29 1=.5< 0.879 0.61 15.24 332.00 154.71 2 433? 1>6: 2?;9 1<.47 1 1.000 5457?7=;< 1 0.6<4 :6.2= <:4.66 54.825 270.000 1 -9 -<2 17 57(4=9 #8,=11 4-0.80010 0.2::;<-0.0514> 0.22:?6-0.91>57 0.93103 0 291.<8 097.<3 2;.05 291.2< 095.>< 2;.?9 0.662-0.80 15.57 332.00 161.:: 2 4<;5 11:> 2>:0 9.=4 1 1.000 5457?7=;< 1 0.525 3:.>1 <:7.30 54.825 270.000 1 -9 -<4 16 5.15148 1.?1?7 4-0.8<=2= 0.24>>?-0.0:5?3 0.21?>2-0.93796 0.98440 0 377.<3 052.32 2>.32 379.49 052.32 2>.26 0.819 0.57 15.3= 332.00 15?.97 2 5489 1>;7 2?=5 5.06 1 1.000 5457?64== 1 0.62< 81.75 - 06.81 54.825 270.000 1 -9 -14 15-0,69:7; 1.73=<7 4-0.7;2?: 0.22057-0.057>9-0.33<65-0.9=174 0.9?;08 0 311.6< 1;1.3: 3>.55 311.3< 1;1.47 3>.86 0.73= 0.<5 15.5< 332.00 161.6; 2 54;5 1>73 2>>0 16.>3 1 1.000 5457?6;44 -1 0.598 4?.=> -129.9? 54.825 270.000 1 -9 -14 12 5?.8;0 6.2:0 4-0.81968 0.2>325-0.05052-0.39<91-0.93176 0.91;00 0 2?1.:8 15;.15 38.0> 2?2.6; 15;.<4 38.17 0.91; 0.76 15.5: 332.00 160.?9 2 54:6 :97 1762 16.>1 1 1.000 5457?6;4; -1 0.68: =9.99 -10>.5> 54.825 270.000 1 -9 -13 11 2,?4455 2.1609 4-0.8671: 0.37;26-0.07737-0.361:4-0.875?3 0.91930 0 306.75 1:3.00 6.73 31?.02 1:3.67 6.:3 0.741 0.25 15.25 332.00 154.;5 2 5;34 1071 1754 2.?0 1 1.000 5457?7;6< -1 0.5>8 4:.2: -100.3? 54.825 270.000 1 -9 -13 12-%38);73 #7.326 4-0.7236> 0.25114-0.0:683-0.0=7?0-0.86>?< 0.90722 0 2??.13 1:0.30 !7.2= 2?<.47 1:?.7 15.5> 332.00 168.90 2 5;31 1024 1613 17.1> 1 1.000 5457?7;55 -1 0.681 =7.44 -120.9; 54.825 270.000 1 -9 -14 11 5.95857 7.1290 4-0.7;3=< 0.20?02-0.05=15-0.36505-0.9<:11 0.9254= 0 308.35 1<6.51 "8.31 304.<1 1<6.>3 "8.31 0.768 0.42 15.5> 332.00 160.50 2 5:=8 7<2 16?3 16.50 1 1.000 5457?6;36 -1 0.5?7 52.7< -12:.3: 54.825 270.000 1 -9 -14 16 $2=*329 "6/1:9 4-0.8101> 0.374<1-0.05<16-0.39?51-0.93;46 0.92?51 0 2>6.65 1<8.18 37.07 2>7.03 1<7.53 37.<3 0.957-0.>4 15.5= 332.00 160.;0 2 5:<7 1154 1753 17.07 1 1.000 5457?6;35 -1 0.68: =1.75 -117.2< 54.825 270.000 1 -9 -15 11 #7;,<<0 00)3?? 4-0.876;2 0.54237-0.074:?-0.36217-0.874:2 0.9<0>: 0 336.30 12<.<0 5.6: 336.18 12?.55 5.71 0.737 0.85 15.5< 332.00 16=.66 2 5=9; 10:: 1606 =.6; 1 1.000 5457?7;16 -1 0.5?3 60.61 -1.2.<7 54.825 270.000 1 -9 -<5 11 4+95845 2 184? 4-0.87624 0.3744:-0.04183 0.285<;-0.8;700 0.85?87 0 36=.== 0>:.81 06.43 36=.73 0=3.1? 06.55 0.82> 0.45 15.42 332.00 16=.:8 2 5:3: 123= 2>>0 :.<4 1 1.000 5457?7;16 1 0.63= 86.>> - -1.46 54.825 270.000 1 -9 -<4 15 %33,098 6)3<3 4-0.78=46 0.5;<? 15.4< 332.00 165.4> 2 58:; 863 2>?: 13.<4 1 1.000 5457>>;36 1 0.564 1;<.78 - 1?.21 54.825 270.000 1 -9 -<4 13-'20 =04 6$460 4-0.848>4 0.26360-0.06?<1 0.26<8?-0.8;380 0.95=:> 0 365.25 0?>.;6 04.28 366.60 0?=.60 05.84 0.803 0.:? 15.2< 332.00 154.=> 2 5864 7:= 2>36 2.<> 1 1.000 5457>>;34 1 0.622 109.56 - ,?.<< 54.825 270.000 1 -9 -<5 11 .15/439 4#495 4-0.86524 0.3343>-0.076;0 0.1?5?1-0.871:; 0.91835 0 28?.58 0=4.7< 9.37 28?.;9 0=4.20 9.<> 0.63= 0.41 15.26 332.00 154.1> 2 596> 772 2?7: 2.7= 1 1.000 5457>1;=: 1 0.56? 3<.>7 - >.0; 54.825 270.000 1 -9 -15 14-"31,26: "7*274 4-0.7<6=3 0.303;2-0.07674-0.58;42-0.8806? 0.88209 0 310.0= 11?.:4 08.6> 310.<5 11?.?4 08.51 0.72=-0.=2 15.38 332.00 155.2< 2 58=1 10=: 166; 1=.35 1 1.000 5457>1;=7 -1 0.5?2 55.<4 -194.29 54.825 270.000 1 -9 -15 15 1(;71;8 1,7<22 4-0.7><7: 0.27<00-0.06705-0.43<>2-0.866:> 0.8725= 0 2?9.=7 68:.07 16.00 2?9.:0 68:.<6 16.78 0.928 0.<6 15.2: 332.00 157.59 2 58>= 1141 18=? 1;.5: 1 1.000 5457>1;=6 -1 0.653 15:.>7 -131.>8 54.825 270.000 1 -9 -15 10 -1?$<7< !5'032 4-0.8368< 0.52494-0.0:138-0.58717-0.90072 0.9==74 0 30=.66 127.?0 29.35 30:.<1 127.17 29.4? 0.769 0.3= 15.42 332.00 160.8< 2 58;0 103? 2>0> 7.?0 1 1.000 545799<=7 -1 0.67? 1??.90 -<$2.=7 54.825 270.000 1 -9 -<5 12 2)?8268 2%1902 4-0.835>6 0.231;0-0.06<11 0.72017-0.90560 0.85713 0 362.38 743.6? 21.58 35;.19 743.10 21.3; 0.867 0.24 15.34 332.00 158.62 2 5866 10;? 160< 7.:6 1 1.000 545799<=9 1 0.543 106.6; --06.23 54.825 270.000 1 -9 -<5 10 $80+2:8 8/?8: 4-0.7<67> 0.4:>52-0.09158 0.753?6-0.84576 0.89<0< 0 2:0.30 764.<3 !7.73 298.?3 766.4< !7.93 0.606 0.<7 15.5: 332.00 16?.== 2 5878 ;>< 2>34 15.34 1 1.000 545799<=; 1 0.57? 1:4.21 - !7.;4 54.825 270.000 1 -9 -<5 10 !26'21= 5!192 4-0.82=64 0.35=<:-0.04119 0.7661>-0.91;=6 0.82188 0 35;.81 745.16 26.26 35;.79 742.12 26.?: 0.871 0.6? 15.3< 332.00 15:.5> 2 5827 70: 1995 1>.64 1 1.000 545799<=; 1 0.6=4 100.13 --7;.4? 54.825 270.000 1 -9 -14 14 118(;>? 20.48= 4-0.7;377 0.1851<-0.0:7?4-0.7?;76-0.9<830 0.8>4:0 0 2<1.18 96.80 ";.99 2<1.0= 96.7= ";.>: 0.9?3 0.;2 15.41 332.00 167.4; 2 59<3 171= 1516 15.>7 1 1.000 54579:=5? -1 0.641 15?.89 -10<.?> 54.825 270.000 1 -9 -17 16 63&=67 9(?8< 4-0.7;05> 0.31766-0.04>24-0.47:39-0.9<454 0.894== 0 329.93 81.1: "1.3: 32:.1; 9;.57 ">.71 0.7:1-0.92 15.4: 332.00 160.1= 2 58?8 1>0> 15:? 16.25 1 1.000 54579;=67 -1 0.5<7 1?3.8< -<+2.14 54.825 270.000 1 -9 -6 16 107.672 10.953 4-0.84842 0.31410-0.06863-0.11547-0.89177 0.96711 0 354.41 254.03 16.44 354.31 254.15 16.62 0.860 0.91 15.32 332.00 157.08 2 4941 1152 1858 4.98 1 1.000 545789423 -1 0.658 98.71 -7.30 54.825 270.000 1 -9 6 16 8.46998 3.6323 4-0.86912 0.33549-0.07861 0.26284-0.87151 0.94622 0 321.66 417.22 8.21 322.23 417.16 8.16 0.736 0.85 15.25 332.00 154.61 2 4941 1070 1761 2.45 1 1.000 545789423 1 0.561 65.96 155.89 54.825 270.000 1 -9 -6 15 71.704 10.456 4-0.82503 0.27392-0.05793-0.12639-0.91124 0.95547 0 353.44 253.41 25.09 353.08 253.59 25.18 0.856 0.92 15.39 332.00 159.68 2 4923 830 1827 7.55 1 1.000 545789424 -1 0.656 97.74 -7.92 54.825 270.000 1 -9 6 15 56.715 8.562 4-0.84465 0.29370-0.06682 0.25130-0.89515 0.93932 0 321.26 416.85 17.88 321.11 416.44 17.98 0.735 0.97 15.33 332.00 157.51 2 4923 1459 1771 5.39 1 1.000 545789424 1 0.561 65.56 155.52 54.825 270.000 1 -9 -6 14 0.48953 1.4229 4-0.80080 0.23720-0.04758-0.13537-0.92827 0.94351 0 351.22 253.14 33.43 352.48 253.00 33.63 0.849 0.10 15.46 332.00 162.18 2 4914 804 1803 10.09 1 1.000 545789425 -1 0.652 95.53 -8.19 54.825 270.000 1 -9 6 14 57.241 8.631 4-0.81827 0.25074-0.05498 0.23756-0.91628 0.93058 0 321.52 415.38 27.47 320.74 415.74 27.74 0.736 0.90 15.41 332.00 160.39 2 4914 1180 1767 8.32 1 1.000 545789425 1 0.562 65.82 154.05 54.825 270.000 1 -9 6 13 2.73068 3.0956 4-0.78866 0.20546-0.04258 0.22464-0.93580 0.91882 0 321.48 414.29 37.42 321.07 415.04 37.38 0.736 0.52 15.49 332.00 163.38 2 4915 1050 1771 11.21 1 1.000 545789426 1 0.562 65.79 152.96 54.825 270.000 1 -9 -7 17 6.18282 2.6856 4-0.87356 0.35614-0.08084-0.13461-0.86673 0.97412 0 360.00 241.20 6.36 359.74 241.62 6.96 0.879 0.41 15.23 332.00 154.06 2 5029 661 1742 2.09 1 1.000 545790446 -1 0.667 104.30 -20.13 54.825 270.000 1 -9 -7 16 3.01007 2.4417 4-0.85121 0.31619-0.06993-0.14344-0.88923 0.96433 0 358.11 241.61 15.37 357.86 241.09 15.47 0.872 0.44 15.31 332.00 156.76 2 5002 891 1752 4.64 1 1.000 545790447 -1 0.664 102.41 -19.72 54.825 270.000 1 -9 7 16 19.079 5.302 4-0.87618 0.34041-0.08217 0.29695-0.86382 0.93817 0 320.54 433.04 5.25 320.03 432.66 5.22 0.730 0.93 15.22 332.00 153.72 2 5002 1108 1716 1.57 1 1.000 545790447 1 0.552 64.85 171.71 54.825 270.000 1 -9 -7 15-0.93070 1.4901 4-0.82823 0.27745-0.05934-0.15513-0.90877 0.95282 0 356.69 240.51 23.94 356.62 240.53 23.93 0.867-0.20 15.38 332.00 159.33 2 4984 667 1757 7.18 1 1.000 545790448 -1 0.661 100.99 -20.82 54.825 270.000 1 -9 7 15 3.73352 2.1503 4-0.85122 0.30031-0.06994 0.28319-0.88922 0.93305 0 319.09 431.35 15.36 318.94 431.93 15.16 0.726 0.39 15.31 332.00 156.76 2 4984 1107 1714 4.55 1 1.000 545790448 1 0.550 63.39 170.03 54.825 270.000 1 -9 -7 14-1.64239 1.4099 4-0.80413 0.23727-0.04896-0.16550-0.92610 0.93951 0 356.08 239.93 32.31 356.00 239.95 32.29 0.865-0.47 15.45 332.00 161.84 2 4975 887 1764 9.69 1 1.000 545790449 -1 0.660 100.39 -21.40 54.825 270.000 1 -9 7 14-0.75135 1.3237 4-0.82515 0.25799-0.05799 0.27221-0.91114 0.92463 0 318.86 431.20 25.04 318.59 431.21 25.06 0.725-0.12 15.39 332.00 159.66 2 4975 1366 1713 7.52 1 1.000 545790449 1 0.550 63.16 169.87 54.825 270.000 1 -9 -7 13-1.59735 1.3291 4-0.77765 0.19549-0.03819-0.17484-0.94210 0.92421 0 355.33 239.78 40.94 356.01 239.33 40.53 0.863-0.05 15.52 332.00 164.43 2 4976 872 1759 12.16 1 1.000 545790450 -1 0.659 99.63 -21.55 54.825 270.000 1 -9 7 13-0.32498 1.5050 4-0.79717 0.21454-0.04608 0.25981-0.93059 0.91421 0 319.15 430.22 34.64 318.96 430.50 34.83 0.726-0.04 15.47 332.00 162.54 2 4976 1044 1718 10.45 1 1.000 545790450 1 0.551 63.45 168.89 54.825 270.000 1 -9 -8 17 45.969 8.554 4-0.87551 0.35740-0.08183-0.16335-0.86457 0.97041 0 363.45 228.36 5.53 363.49 228.44 5.66 0.891 0.70 15.23 332.00 153.81 2 5098 976 1706 1.70 1 1.000 545791470 -1 0.671 107.76 -32.97 54.825 270.000 1 -9 -8 16 78.299 9.373 4-0.85610 0.32264-0.07223-0.17298-0.88464 0.96157 0 361.75 227.88 13.46 361.60 227.92 14.07 0.885 0.79 15.29 332.00 156.19 2 5071 832 1712 4.22 1 1.000 545791471 -1 0.669 106.06 -33.45 54.825 270.000 1 -9 -8 15 6.21257 2.8419 4-0.83258 0.28083-0.06126-0.18327-0.90531 0.94946 0 360.90 227.69 22.37 360.34 227.36 22.43 0.882 0.60 15.37 332.00 158.86 2 5054 871 1709 6.73 1 1.000 545791472 -1 0.667 105.21 -33.64 54.825 270.000 1 -9 8 15 0.86005 1.9962 4-0.85949 0.30827-0.07392 0.31818-0.88134 0.92503 0 316.99 447.66 12.12 316.74 448.01 11.91 0.717 0.26 15.28 332.00 155.79 2 5054 1404 1729 3.57 1 1.000 545791472 1 0.539 61.29 186.33 54.825 270.000 1 -9 -8 14 14.439 4.457 4-0.80963 0.24420-0.05130-0.19393-0.92239 0.93709 0 359.40 226.65 30.45 359.70 226.78 30.71 0.877 0.80 15.43 332.00 161.29 2 5045 915 1712 9.21 1 1.000 545791473 -1 0.664 103.70 -34.68 54.825 270.000 1 -9 8 14 37.519 7.106 4-0.83369 0.26652-0.06176 0.30650-0.90442 0.91786 0 316.69 447.19 21.96 316.41 447.26 21.94 0.716 0.91 15.36 332.00 158.74 2 5045 1553 1732 6.58 1 1.000 545791473 1 0.539 60.99 185.86 54.825 270.000 1 -9 -8 13 38.357 7.923 4-0.78478 0.20270-0.04103-0.20463-0.93808 0.92171 0 359.62 225.86 38.67 359.70 226.15 38.86 0.877 0.82 15.50 332.00 163.75 2 5045 745 1717 11.66 1 1.000 545791474 -1 0.665 103.93 -35.47 54.825 270.000 1 -9 8 13 12.169 3.915 4-0.80565 0.22356-0.04960 0.29472-0.92509 0.90833 0 316.56 446.51 31.80 316.83 446.53 31.85 0.716 0.65 15.45 332.00 161.69 2 5045 1449 1727 9.55 1 1.000 545791474 1 0.539 60.86 185.18 54.825 270.000 1 -9 -9 17 3.61833 2.1105 4-0.87923 0.36091-0.08372-0.19246-0.86036 0.96627 0 367.57 214.89 3.94 367.41 215.10 4.12 0.905 0.25 15.21 332.00 153.33 2 5175 682 1690 1.24 1 1.000 545792494 -1 0.676 111.87 -46.44 54.825 270.000 1 -9 -9 16 10.058 3.825 4-0.85816 0.32491-0.07328-0.20154-0.88263 0.95718 0 364.60 214.79 12.65 365.50 214.58 12.44 0.894 0.60 15.29 332.00 155.94 2 5149 895 1700 3.73 1 1.000 545792495 -1 0.672 108.90 -46.54 54.825 270.000 1 -9 -9 15-0.42438 1.5888 4-0.83754 0.28944-0.06348-0.21202-0.90125 0.94658 0 363.22 213.92 20.55 364.25 214.03 20.70 0.890-0.13 15.35 332.00 158.31 2 5131 893 1701 6.21 1 1.000 545792496 -1 0.669 107.53 -47.41 54.825 270.000 1 -9 9 15 8.39757 2.6295 4-0.86971 0.31962-0.07890 0.35441-0.87089 0.91587 0 314.45 464.68 7.97 314.47 464.75 8.22 0.706 0.70 15.25 332.00 154.54 2 5131 1423 1626 2.46 1 1.000 545792496 1 0.526 58.76 203.35 54.825 270.000 1 -9 -9 14 3.77933 2.2808 4-0.81568 0.24998-0.05387-0.22285-0.91815 0.93341 0 363.71 213.01 28.37 363.58 213.45 28.89 0.891 0.41 15.42 332.00 160.66 2 5122 656 1697 8.67 1 1.000 545792497 -1 0.670 108.02 -48.32 54.825 270.000 1 -9 9 14 0.62535 1.6846 4-0.84310 0.27802-0.06611 0.34119-0.89650 0.91038 0 313.42 463.40 18.46 314.16 463.97 18.36 0.703 0.00 15.33 332.00 157.69 2 5122 1126 1636 5.51 1 1.000 545792497 1 0.525 57.72 202.07 54.825 270.000 1 -9 -9 13-1.72575 1.3779 4-0.79218 0.20914-0.04400-0.23351-0.93368 0.91825 0 364.44 212.16 36.27 363.56 212.83 36.94 0.894-0.37 15.48 332.00 163.03 2 5123 674 1695 11.08 1 1.000 545792498 -1 0.671 108.74 -49.16 54.825 270.000 1 -9 9 13 2.85410 1.8602 4-0.81604 0.23134-0.05403 0.32899-0.91789 0.90091 0 315.83 463.23 28.24 314.63 463.23 28.43 0.710 0.31 15.42 332.00 160.62 2 5123 1109 1625 8.53 1 1.000 545792498 1 0.529 60.14 201.91 54.825 270.000 1 -9 9 12-0.10022 1.5825 4-0.78559 0.18609-0.04135 0.31870-0.93760 0.88898 0 315.92 463.47 38.41 315.86 462.49 38.33 0.711-0.09 15.50 332.00 163.67 2 5133 1144 1650 11.50 1 1.000 545792499 1 0.529 60.23 202.14 54.825 270.000 1 -9 -10 17 16.461 5.057 4-0.88283 0.36321-0.08558-0.22062-0.85615 0.96124 0 372.03 201.69 2.36 371.54 201.56 2.34 0.920 0.62 15.20 332.00 152.86 2 5260 937 1691 0.70 1 1.000 545793518 -1 0.681 116.34 -59.64 54.825 270.000 1 -9 -10 16 3.20155 3.0108 4-0.86308 0.33003-0.07566-0.23204-0.87776 0.95219 0 368.84 200.23 10.68 369.60 201.04 10.57 0.909 0.55 15.27 332.00 155.35 2 5234 898 1681 3.17 1 1.000 545793519 -1 0.676 113.15 -61.09 54.825 270.000 1 -9 -10 15 14.418 5.113 4-0.84283 0.29365-0.06599-0.24039-0.89673 0.94179 0 367.82 200.39 18.57 368.31 200.51 18.73 0.905 0.66 15.33 332.00 157.72 2 5216 922 1679 5.62 1 1.000 545793520 -1 0.674 112.12 -60.94 54.825 270.000 1 -9 10 15 80.074 8.088 4-0.87936 0.32818-0.08378 0.39037-0.86021 0.90453 0 312.43 482.60 3.88 312.08 482.28 4.03 0.696 0.94 15.21 332.00 153.31 2 5216 1713 1629 1.21 1 1.000 545793520 1 0.514 56.73 221.27 54.825 270.000 1 -9 -10 14 4.65842 2.5209 4-0.82061 0.25325-0.05599-0.25100-0.91456 0.92833 0 368.21 199.69 26.64 367.65 199.92 26.83 0.906 0.64 15.40 332.00 160.14 2 5208 905 1687 8.05 1 1.000 545793521 -1 0.675 112.51 -61.64 54.825 270.000 1 -9 10 14 7.23151 2.4504 4-0.85464 0.28792-0.07154 0.37748-0.88602 0.90040 0 312.12 481.40 14.03 311.81 481.48 14.31 0.695 0.74 15.30 332.00 156.36 2 5208 1495 1622 4.29 1 1.000 545793521 1 0.514 56.42 220.07 54.825 270.000 1 -9 -10 13 6.65780 3.3730 4-0.79730 0.21527-0.04614-0.26129-0.93050 0.91410 0 367.57 198.77 34.59 367.60 199.30 34.81 0.904 0.71 15.47 332.00 162.53 2 5208 900 1694 10.44 1 1.000 545793522 -1 0.674 111.87 -62.56 54.825 270.000 1 -9 10 13 10.218 3.568 4-0.82706 0.24318-0.05882 0.36481-0.90968 0.89282 0 313.08 480.78 24.36 312.33 480.69 24.53 0.699 0.69 15.38 332.00 159.46 2 5208 1217 1619 7.36 1 1.000 545793522 1 0.516 57.38 219.45 54.825 270.000 1 -9 10 12 20.005 5.046 4-0.79771 0.19868-0.04630 0.35188-0.93025 0.88307 0 313.95 479.65 34.46 313.62 479.94 34.59 0.701 0.84 15.47 332.00 162.49 2 5218 1209 1614 10.38 1 1.000 545793523 1 0.518 58.25 218.32 54.825 270.000 1 -9 -11 16-0.32414 1.4754 4-0.86798 0.33311-0.07805-0.25836-0.87271 0.94681 0 373.77 187.47 8.68 373.90 187.27 8.47 0.925-0.26 15.25 332.00 154.75 2 5326 931 1683 2.54 1 1.000 545794543 -1 0.681 118.07 -73.86 54.825 270.000 1 -9 -11 15 14.613 4.072 4-0.84845 0.29775-0.06864-0.26778-0.89175 0.93638 0 372.71 186.99 16.43 372.57 186.74 16.54 0.921 0.73 15.32 332.00 157.08 2 5309 966 1664 4.96 1 1.000 545794544 -1 0.679 117.02 -74.34 54.825 270.000 1 -9 -11 14-2.33902 1.4692 4-0.82731 0.26304-0.05893-0.27771-0.90948 0.92468 0 371.04 186.15 24.27 371.90 186.14 24.55 0.915-0.41 15.38 332.00 159.43 2 5301 914 1661 7.36 1 1.000 545794545 -1 0.676 115.34 -75.18 54.825 270.000 1 -9 -11 13 7.75911 2.6952 4-0.80408 0.22115-0.04894-0.28820-0.92613 0.90930 0 372.07 185.44 32.33 371.85 185.51 32.44 0.919 0.61 15.45 332.00 161.85 2 5301 929 1661 9.73 1 1.000 545794546 -1 0.678 116.37 -75.89 54.825 270.000 1 -9 -11 12 6.92538 2.9399 4-0.77971 0.18007-0.03901-0.29820-0.94096 0.89259 0 372.77 184.72 40.29 372.41 184.82 40.19 0.921 0.56 15.52 332.00 164.24 2 5310 952 1672 12.06 1 1.000 545794547 -1 0.679 117.07 -76.61 54.825 270.000 1 -9 11 12 14.173 3.715 4-0.81048 0.21235-0.05166 0.38839-0.92181 0.87489 8 311.06 498.13 30.16 311.23 498.27 30.35 0.689 0.85 15.43 332.00 161.20 2 5310 1379 1438 9.10 1 1.000 545794547 1 0.504 55.37 236.80 54.825 270.000 1 -9 11 11 1.04361 1.3668 4-0.78145 0.16657-0.03970 0.37713-0.93998 0.86312 8 313.69 498.04 39.73 313.39 497.51 40.38 0.697 0.25 15.51 332.00 164.07 2 5328 1396 1460 12.12 1 1.000 545794548 1 0.508 58.00 236.71 54.825 270.000 1 -9 -12 16 12.860 4.060 4-0.87363 0.33810-0.08088-0.28628-0.86665 0.94067 0 378.62 173.40 6.33 378.39 173.19 6.14 0.940 0.55 15.23 332.00 154.05 2 5425 987 1643 1.84 1 1.000 545795567 -1 0.685 122.92 -87.93 54.825 270.000 1 -9 -12 15-2.41047 1.3466 4-0.85383 0.30344-0.07116-0.29554-0.88679 0.93046 0 376.65 172.99 14.35 377.06 172.66 14.12 0.934-0.20 15.30 332.00 156.45 2 5409 694 1641 4.24 1 1.000 545795568 -1 0.682 120.95 -88.34 54.825 270.000 1 -9 -12 14 3.13005 2.5170 4-0.83114 0.26284-0.06063-0.30736-0.90646 0.91659 0 376.31 171.76 22.89 376.37 172.06 22.03 0.932 0.48 15.37 332.00 159.02 2 5400 699 1648 6.61 1 1.000 545795569 -1 0.681 120.62 -89.57 54.825 270.000 1 -9 -12 13 6.94703 3.2694 4-0.81219 0.23073-0.05238-0.31608-0.92062 0.90458 0 376.02 170.94 29.57 376.29 171.42 29.85 0.931 0.49 15.43 332.00 161.02 2 5401 965 1639 8.95 1 1.000 545795570 -1 0.680 120.32 -90.39 54.825 270.000 1 -9 -12 12 2.88155 1.8279 4-0.78873 0.18886-0.04261-0.32477-0.93576 0.88816 0 377.46 170.90 37.39 376.84 170.72 37.52 0.936 0.24 15.49 332.00 163.37 2 5410 960 1629 11.26 1 1.000 545795571 -1 0.682 121.77 -90.43 54.825 270.000 1 -9 -13 16 0.09426 1.44443 4-0.88036 0.34527-0.08430-0.31583-0.85905 0.93358 0 383.63 157.84 3.45 383.11 158.75 3.58 0.956-0.13 15.21 332.00 153.18 2 5531 968 1613 1.07 1 1.000 545796591 -1 0.688 127.93 -103.49 54.825 270.000 1 -9 -13 15-0.68548 1.4570 4-0.86083 0.30984-0.07456-0.32325-0.88002 0.92384 0 381.78 158.38 11.59 381.73 158.21 11.49 0.950-0.09 15.28 332.00 155.63 2 5515 974 1623 3.45 1 1.000 545796592 -1 0.685 126.08 -102.95 54.825 270.000 1 -9 -13 14 1.23686 1.6648 4-0.84093 0.27431-0.06512-0.33389-0.89837 0.91174 0 381.08 157.20 19.28 381.02 157.62 19.30 0.947 0.01 15.34 332.00 157.93 2 5507 958 1622 5.79 1 1.000 545796593 -1 0.684 125.38 -104.13 54.825 270.000 1 -9 -13 13 2.27673 1.5655 4-0.81788 0.23552-0.05481-0.34190-0.91657 0.89815 0 380.13 157.53 27.60 380.95 156.96 27.03 0.944 0.10 15.41 332.00 160.43 2 5507 730 1618 8.11 1 1.000 545796594 -1 0.683 124.43 -103.80 54.825 270.000 1 -9 -13 12 2.00000 1.7848 4-0.79779 0.19922-0.04634-0.35251-0.93020 0.88304 0 381.61 155.94 34.43 381.47 156.26 34.63 0.949 0.05 15.47 332.00 162.48 2 5516 968 1606 10.39 1 1.000 545796595 -1 0.684 125.92 -105.39 54.825 270.000 1 -9 -14 15 8.13059 3.2003 4-0.86851 0.31722-0.07831-0.35142-0.87216 0.91637 0 387.21 142.94 8.46 386.65 143.35 8.61 0.966 0.52 15.25 332.00 154.69 2 5627 1038 1616 2.58 1 1.000 545797616 -1 0.688 131.52 -118.39 54.825 270.000 1 -9 -14 14 4.77412 2.2607 4-0.84892 0.28166-0.06886-0.36002-0.89132 0.90503 0 386.31 142.77 16.25 385.90 142.76 16.35 0.963 0.36 15.32 332.00 157.02 2 5620 986 1609 4.90 1 1.000 545797617 -1 0.687 130.61 -118.55 54.825 270.000 1 -9 -14 13 24.225 6.026 4-0.82961 0.24765-0.05995-0.36989-0.90768 0.89235 0 386.06 141.61 23.44 385.81 142.08 23.99 0.962 0.72 15.38 332.00 159.18 2 5620 768 1598 7.20 1 1.000 545797618 -1 0.686 130.36 -119.72 54.825 270.000 1 -9 -14 12 32.671 7.220 4-0.80702 0.20900-0.05017-0.38028-0.92417 0.87675 0 386.25 140.48 31.34 386.33 141.35 31.51 0.962 0.71 15.44 332.00 161.55 2 5629 1093 1607 9.45 1 1.000 545797619 -1 0.686 130.55 -120.85 54.825 270.000 1 -9 -14 11 4.01211 2.3223 4-0.78589 0.17175-0.04147-0.38781-0.93743 0.86118 0 387.70 140.37 38.31 387.48 140.53 38.89 0.967 0.05 15.50 332.00 163.64 2 5646 1028 1601 11.67 1 1.000 545797620 -1 0.688 132.00 -120.96 54.825 270.000 1 -10 3 17 16.557 5.483 4-0.85657 0.24989-0.07252 0.16410-0.88418 0.94360 0 364.13 383.11 13.28 363.91 383.19 13.34 0.880 0.86 15.29 332.00 156.13 2 5323 1089 1768 4.00 1 1.000 546834926 1 0.647 108.43 121.78 54.825 270.000 1 -10 -3 16 32.051 8.255 4-0.82615 0.20360-0.05842-0.03467-0.91038 0.93991 0 378.98 299.93 24.69 378.55 300.36 24.98 0.941 0.84 15.39 332.00 159.56 2 5310 813 1940 7.49 1 1.000 546834927 -1 0.694 123.28 38.60 54.825 270.000 1 -10 3 16 21.503 6.330 4-0.83473 0.21146-0.06222 0.15378-0.90357 0.93277 0 363.83 382.56 21.58 363.18 382.52 21.84 0.879 0.87 15.36 332.00 158.62 2 5310 1095 1777 6.55 1 1.000 546834927 1 0.647 108.13 121.23 54.825 270.000 1 -10 -3 15 1.79345 3.0606 4-0.80295 0.16318-0.04847-0.04457-0.92687 0.92480 0 379.13 299.41 32.71 378.35 299.76 32.83 0.941 0.16 15.45 332.00 161.96 2 5307 755 1937 9.85 1 1.000 546834928 -1 0.694 123.44 38.08 54.825 270.000 1 -10 3 15 2.74301 1.8846 4-0.80901 0.16911-0.05104 0.14286-0.92282 0.91906 0 363.34 381.86 30.66 363.08 381.86 30.22 0.878 0.25 15.44 332.00 161.35 2 5307 1039 1759 9.07 1 1.000 546834928 1 0.646 107.64 120.53 54.825 270.000 1 -10 -3 14 24.933 7.163 4-0.77914 0.12460-0.03878-0.05428-0.94128 0.90894 0 378.91 298.64 40.47 378.76 299.14 40.55 0.941 0.60 15.52 332.00 164.29 2 5311 1124 1944 12.17 1 1.000 546834929 -1 0.694 123.22 37.31 54.825 270.000 1 -10 3 14 32.339 7.482 4-0.78567 0.13137-0.04138 0.13198-0.93756 0.90550 0 363.71 380.62 38.38 363.65 381.22 38.46 0.879 0.76 15.50 332.00 163.66 2 5311 1140 1764 11.54 1 1.000 546834929 1 0.647 108.01 119.29 54.825 270.000 1 -10 -4 18 53.839 10.042 4-0.86824 0.27791-0.07818-0.04439-0.87244 0.96281 0 384.09 288.32 8.57 383.93 288.32 8.72 0.959 0.75 15.25 332.00 154.72 2 5374 1144 1985 2.62 1 1.000 546835949 -1 0.703 128.39 27.00 54.825 270.000 1 -10 4 18 11.052 4.006 4-0.88038 0.29012-0.08431 0.20644-0.85903 0.94782 0 362.72 398.21 3.44 363.15 398.55 3.05 0.873 0.78 15.21 332.00 153.18 2 5374 1086 1738 0.91 1 1.000 546835949 1 0.638 107.02 136.88 54.825 270.000 1 -10 -4 17 17.340 6.170 4-0.84872 0.24255-0.06877-0.05463-0.89151 0.95195 0 382.81 287.41 16.33 382.47 287.73 16.68 0.955 0.89 15.32 332.00 157.05 2 5353 1057 1967 5.00 1 1.000 546835950 -1 0.702 127.12 26.08 54.825 270.000 1 -10 4 17 10.894 3.683 4-0.86055 0.25344-0.07443 0.19688-0.88029 0.93936 0 362.09 397.88 11.70 361.77 397.81 11.69 0.871 0.64 15.28 332.00 155.66 2 5353 1092 1730 3.51 1 1.000 546835950 1 0.637 106.40 136.55 54.825 270.000 1 -10 -4 16 8.74980 4.6078 4-0.82655 0.20386-0.05860-0.06410-0.91007 0.93873 0 381.79 287.08 24.54 381.65 287.13 24.57 0.951 0.51 15.38 332.00 159.51 2 5341 1077 1966 7.37 1 1.000 546835951 -1 0.700 126.09 25.75 54.825 270.000 1 -10 4 16 3.50267 2.3792 4-0.83784 0.21543-0.06372 0.18549-0.90099 0.92934 0 360.93 396.69 20.43 361.03 397.10 20.27 0.867 0.42 15.35 332.00 158.28 2 5341 1043 1723 6.08 1 1.000 546835951 1 0.636 105.24 135.36 54.825 270.000 1 -10 -4 15 9.20136 4.6080 4-0.80426 0.16658-0.04902-0.07448-0.92601 0.92456 0 381.19 286.04 32.27 381.43 286.53 32.34 0.949 0.53 15.45 332.00 161.83 2 5337 1044 1973 9.70 1 1.000 546835952 -1 0.699 125.50 24.71 54.825 270.000 1 -10 4 15 9.98160 3.5971 4-0.81526 0.17732-0.05369 0.17535-0.91845 0.91758 0 361.01 396.04 28.51 360.97 396.43 28.76 0.868 0.62 15.42 332.00 160.70 2 5337 1050 1713 8.63 1 1.000 546835952 1 0.637 105.31 134.71 54.825 270.000 1 -10 -4 14 0.01064 2.38085 4-0.78378 0.13269-0.04063-0.08201-0.93865 0.91066 0 381.11 285.80 38.99 381.82 285.91 39.98 0.949-0.25 15.51 332.00 163.85 2 5342 806 1975 11.99 1 1.000 546835953 -1 0.699 125.41 24.47 54.825 270.000 1 -10 4 14 10.415 3.280 4-0.78914 0.13529-0.04277 0.16418-0.93552 0.90296 0 361.21 395.12 37.26 361.57 395.78 37.10 0.868 0.72 15.49 332.00 163.33 2 5342 1087 1723 11.13 1 1.000 546835953 1 0.637 105.52 133.79 54.825 270.000 1 -10 -5 18 7.55154 4.2781 4-0.86894 0.27835-0.07852-0.07425-0.87170 0.96136 0 387.24 275.24 8.29 387.24 275.08 8.23 0.971 0.60 15.25 332.00 154.64 2 5413 1077 1976 2.47 1 1.000 546836973 -1 0.709 131.54 13.91 54.825 270.000 1 -10 -5 17-0.60331 2.4976 4-0.84957 0.24325-0.06916-0.08382-0.89074 0.95039 0 385.81 274.59 16.00 385.77 274.50 16.10 0.966-0.13 15.31 332.00 156.95 2 5392 774 1963 4.83 1 1.000 546836974 -1 0.707 130.11 13.26 54.825 270.000 1 -10 5 17-0.29860 2.0332 4-0.86593 0.25820-0.07704 0.23028-0.87485 0.93431 0 360.51 413.13 9.53 359.70 412.82 9.72 0.863 0.25 15.26 332.00 155.01 2 5392 1121 1749 2.92 1 1.000 546836974 1 0.628 104.81 151.80 54.825 270.000 1 -10 -5 16 15.973 6.081 4-0.82941 0.20720-0.05986-0.09381-0.90784 0.93784 0 385.26 273.76 23.52 384.93 273.91 23.91 0.964 0.87 15.38 332.00 159.21 2 5380 801 1958 7.17 1 1.000 546836975 -1 0.706 129.56 12.43 54.825 270.000 1 -10 5 16 10.293 4.323 4-0.84322 0.22069-0.06616 0.21902-0.89639 0.92502 0 359.02 411.97 18.42 358.98 412.10 18.39 0.858 0.63 15.33 332.00 157.68 2 5380 1110 1750 5.52 1 1.000 546836975 1 0.626 103.32 150.64 54.825 270.000 1 -10 -5 15 51.349 10.019 4-0.80642 0.16800-0.04992-0.10399-0.92457 0.92281 0 384.77 272.98 31.54 384.69 273.31 31.60 0.962 0.85 15.44 332.00 161.61 2 5376 1156 1972 9.48 1 1.000 546836976 -1 0.706 129.07 11.65 54.825 270.000 1 -10 5 15 48.963 8.657 4-0.82001 0.18030-0.05573 0.20774-0.91501 0.91320 0 359.75 411.09 26.86 358.95 411.41 26.98 0.861 0.78 15.40 332.00 160.21 2 5376 1532 1746 8.09 1 1.000 546836976 1 0.628 104.05 149.76 54.825 270.000 1 -10 -5 14 23.916 7.223 4-0.78305 0.12801-0.04034-0.11418-0.93907 0.90601 0 385.34 272.10 39.22 385.07 272.69 39.16 0.964 0.71 15.51 332.00 163.92 2 5381 841 1975 11.75 1 1.000 546836977 -1 0.707 129.64 10.77 54.825 270.000 1 -10 5 14 16.530 5.346 4-0.79478 0.13990-0.04510 0.19668-0.93208 0.89969 0 359.89 410.05 35.42 359.57 410.75 35.43 0.861 0.69 15.48 332.00 162.78 2 5381 1124 1741 10.63 1 1.000 546836977 1 0.629 104.20 148.73 54.825 270.000 1 -10 -6 18 27.274 8.043 4-0.87141 0.28186-0.07977-0.10457-0.86907 0.95991 0 390.65 261.54 7.26 390.72 261.81 7.50 0.983 0.83 15.24 332.00 154.33 2 5460 1080 1960 2.25 1 1.000 546837997 -1 0.715 134.95 0.21 54.825 270.000 1 -10 -6 17-1.46046 2.6655 4-0.85135 0.24505-0.06999-0.11409-0.88910 0.94830 0 389.18 261.09 15.31 389.25 261.25 15.29 0.978-0.14 15.31 332.00 156.74 2 5439 1037 1953 4.59 1 1.000 546837998 -1 0.713 133.49 -0.24 54.825 270.000 1 -10 6 17 39.666 7.667 4-0.87144 0.26394-0.07978 0.26381-0.86903 0.92839 0 358.32 428.66 7.25 357.69 428.30 7.40 0.852 0.97 15.24 332.00 154.32 2 5439 1193 1665 2.22 1 1.000 546837998 1 0.617 102.63 167.33 54.825 270.000 1 -10 -6 16 2.80465 3.7101 4-0.83105 0.21084-0.06058-0.12415-0.90654 0.93618 0 387.52 260.06 22.92 388.40 260.67 23.02 0.972 0.31 15.37 332.00 159.03 2 5427 787 1970 6.91 1 1.000 546837999 -1 0.710 131.82 -1.27 54.825 270.000 1 -10 6 16 4.21313 2.2472 4-0.84883 0.22699-0.06882 0.25278-0.89140 0.91988 0 356.55 427.51 16.28 356.99 427.56 16.17 0.847 0.52 15.32 332.00 157.04 2 5427 1111 1668 4.85 1 1.000 546837999 1 0.615 100.85 166.18 54.825 270.000 1 -10 -6 15 2.26854 3.7542 4-0.80873 0.16931-0.05092-0.13232-0.92301 0.92039 0 388.39 260.35 30.76 388.14 260.07 30.64 0.975 0.30 15.44 332.00 161.38 2 5423 1027 1979 9.19 1 1.000 546838000 -1 0.712 132.69 -0.98 54.825 270.000 1 -10 6 15 4.32963 1.7481 4-0.82597 0.18716-0.05834 0.24255-0.91052 0.90870 0 357.16 427.15 24.75 356.99 426.86 24.86 0.849 0.43 15.39 332.00 159.58 2 5423 1115 1666 7.46 1 1.000 546838000 1 0.616 101.46 165.82 54.825 270.000 1 -10 -6 14 4.75377 3.9264 4-0.78683 0.13014-0.04185-0.14327-0.93688 0.90365 0 389.68 259.05 38.01 388.49 259.45 38.12 0.980 0.31 15.50 332.00 163.55 2 5428 779 1956 11.43 1 1.000 546838001 -1 0.714 133.99 -2.28 54.825 270.000 1 -10 6 14 1.23668 1.6081 4-0.80067 0.14665-0.04753 0.23276-0.92835 0.89555 0 357.16 426.80 33.47 357.65 426.19 33.41 0.849 0.17 15.46 332.00 162.19 2 5428 1088 1670 10.02 1 1.000 546838001 1 0.616 101.47 165.48 54.825 270.000 1 -10 -7 18-1.03300 1.5994 4-0.87329 0.28239-0.08071-0.13171-0.86702 0.95718 0 394.58 249.42 6.47 394.41 248.48 6.53 0.997-0.01 15.23 332.00 154.09 2 5515 869 1645 1.96 1 1.000 546839021 -1 0.721 138.88 -11.91 54.825 270.000 1 -10 -7 17 38.636 8.280 4-0.85425 0.24824-0.07136-0.14262-0.88639 0.94603 0 392.76 248.09 14.18 392.93 247.94 14.24 0.991 0.84 15.30 332.00 156.41 2 5495 972 1649 4.27 1 1.000 546839022 -1 0.718 137.07 -13.23 54.825 270.000 1 -10 7 17-1.60054 1.4821 4-0.87828 0.27372-0.08323 0.29784-0.86145 0.92226 0 355.13 444.29 4.35 355.72 444.36 4.72 0.839 0.19 15.22 332.00 153.45 2 5495 1136 1664 1.42 1 1.000 546839022 1 0.604 99.44 182.96 54.825 270.000 1 -10 -7 16 43.150 8.919 4-0.83460 0.21208-0.06216-0.15304-0.90367 0.93308 0 392.43 247.06 21.63 392.07 247.35 21.89 0.990 0.84 15.36 332.00 158.64 2 5482 712 1655 6.57 1 1.000 546839023 -1 0.718 136.73 -14.27 54.825 270.000 1 -10 7 16 9.33236 3.5275 4-0.85580 0.23326-0.07209 0.28604-0.88492 0.91370 0 355.14 443.37 13.58 355.04 443.59 13.58 0.839 0.74 15.29 332.00 156.22 2 5482 1159 1662 4.07 1 1.000 546839023 1 0.605 99.44 182.04 54.825 270.000 1 -10 -7 15-1.56986 1.5293 4-0.81218 0.17389-0.05238-0.16263-0.92063 0.91820 0 391.58 246.42 29.58 391.79 246.76 29.43 0.987-0.22 15.43 332.00 161.02 2 5479 879 1652 8.83 1 1.000 546839024 -1 0.716 135.88 -14.91 54.825 270.000 1 -10 7 15-3.74765 1.4558 4-0.83222 0.19450-0.06110 0.27456-0.90560 0.90385 0 354.70 442.22 22.50 355.06 442.86 22.38 0.838-0.34 15.37 332.00 158.90 2 5479 1121 1664 6.72 1 1.000 546839024 1 0.605 99.00 180.89 54.825 270.000 1 -10 -7 14 6.72499 2.9932 4-0.79126 0.13580-0.04363-0.17048-0.93424 0.90224 0 392.77 246.39 36.57 392.13 246.13 36.83 0.991 0.56 15.49 332.00 163.12 2 5483 675 1645 11.05 1 1.000 546839025 -1 0.718 137.07 -14.94 54.825 270.000 1 -10 7 14 34.497 7.248 4-0.80830 0.15295-0.05074 0.26464-0.92330 0.89096 0 356.29 442.09 30.90 355.76 442.17 31.04 0.843 0.90 15.44 332.00 161.42 2 5483 1490 1657 9.31 1 1.000 546839025 1 0.607 100.60 180.76 54.825 270.000 1 -10 7 13 40.828 7.779 4-0.78277 0.11201-0.04023 0.25387-0.93923 0.87681 0 357.45 441.24 39.31 357.15 441.52 39.53 0.847 0.75 15.51 332.00 163.94 2 5497 1244 1659 11.86 1 1.000 546839026 1 0.610 101.76 179.91 54.825 270.000 1 -10 -8 18 0.47219 1.6622 4-0.87571 0.28303-0.08192-0.16292-0.86435 0.95323 0 399.26 235.29 5.45 398.31 235.04 5.33 1.013 0.19 15.23 332.00 153.78 2 5578 906 1601 1.60 1 1.000 546840045 -1 0.727 143.56 -26.04 54.825 270.000 1 -10 -8 17 1.40438 2.2124 4-0.85760 0.24959-0.07302-0.17286-0.88318 0.94219 0 397.75 234.27 12.87 396.81 234.50 12.97 1.008 0.12 15.29 332.00 156.01 2 5558 642 1608 3.89 1 1.000 546840046 -1 0.725 142.06 -27.06 54.825 270.000 1 -10 -8 16 6.44564 2.1566 4-0.83818 0.21549-0.06378-0.18193-0.90071 0.92994 0 396.34 233.69 20.31 395.94 233.93 20.53 1.003 0.30 15.35 332.00 158.24 2 5546 933 1618 6.16 1 1.000 546840047 -1 0.723 140.64 -27.64 54.825 270.000 1 -10 8 16 27.353 5.952 4-0.86354 0.24132-0.07588 0.32097-0.87730 0.90637 0 353.07 460.27 10.50 353.10 460.23 10.62 0.828 0.91 15.27 332.00 155.30 2 5546 1217 1601 3.19 1 1.000 546840047 1 0.593 97.37 198.94 54.825 270.000 1 -10 -8 15 3.69676 1.7649 4-0.81810 0.18106-0.05491-0.18914-0.91641 0.91674 0 395.35 233.77 27.53 395.65 233.33 28.00 1.000 0.06 15.41 332.00 160.41 2 5542 678 1594 8.40 1 1.000 546840048 -1 0.721 139.65 -27.56 54.825 270.000 1 -10 8 15 4.38294 1.8986 4-0.84092 0.20249-0.06511 0.31053-0.89838 0.89701 0 353.21 459.75 19.28 353.13 459.47 19.51 0.829 0.36 15.34 332.00 157.94 2 5542 1172 1599 5.85 1 1.000 546840048 1 0.593 97.51 198.42 54.825 270.000 1 -10 -8 14 28.907 7.513 4-0.79462 0.13994-0.04504-0.20184-0.93218 0.89880 0 396.02 231.83 35.48 395.95 232.70 35.34 1.002 0.68 15.48 332.00 162.79 2 5547 950 1606 10.60 1 1.000 546840049 -1 0.722 140.32 -29.50 54.825 270.000 1 -10 8 14 1.70085 1.6687 4-0.81498 0.15948-0.05357 0.29695-0.91865 0.88530 0 354.31 457.96 28.61 353.88 458.77 28.29 0.833 0.32 15.42 332.00 160.73 2 5547 1115 1583 8.49 1 1.000 546840049 1 0.596 98.61 196.63 54.825 270.000 1 -10 8 13 2.55505 1.7720 4-0.79015 0.11925-0.04318 0.28780-0.93491 0.87166 0 355.49 457.94 36.93 355.33 458.11 36.90 0.837 0.04 15.49 332.00 163.23 2 5560 1413 1582 11.07 1 1.000 546840050 1 0.598 99.79 196.61 54.825 270.000 1 -10 -9 18 1.07106 1.3766 4-0.87905 0.28875-0.08362-0.19259-0.86057 0.94998 0 402.29 221.15 4.02 402.43 221.45 3.90 1.024-0.07 15.21 332.00 153.35 2 5648 666 1599 1.17 1 1.000 546841069 -1 0.730 146.59 -40.18 54.825 270.000 1 -10 -9 17-1.43695 1.5783 4-0.86044 0.25242-0.07438-0.20223-0.88040 0.93810 0 401.41 220.52 11.75 400.90 220.90 11.47 1.021-0.04 15.28 332.00 155.67 2 5628 920 1603 3.44 1 1.000 546841070 -1 0.729 145.72 -40.81 54.825 270.000 1 -10 -9 16 20.848 5.539 4-0.84238 0.22030-0.06578-0.21051-0.89712 0.92653 0 400.10 220.07 18.73 400.00 220.35 18.95 1.016 0.77 15.34 332.00 157.77 2 5616 684 1599 5.69 1 1.000 546841071 -1 0.727 144.40 -41.26 54.825 270.000 1 -10 9 16-0.72852 1.4572 4-0.87267 0.24989-0.08040 0.35690-0.86770 0.89747 0 351.60 478.33 6.73 351.12 477.61 7.25 0.819-0.05 15.24 332.00 154.17 2 5616 1467 1578 2.17 1 1.000 546841071 1 0.580 95.90 217.00 54.825 270.000 1 -10 -9 15 33.802 7.433 4-0.82189 0.18372-0.05655-0.21904-0.91361 0.91230 0 399.70 219.78 26.19 399.72 219.74 26.34 1.014 0.82 15.40 332.00 160.01 2 5613 951 1592 7.90 1 1.000 546841072 -1 0.726 144.00 -41.55 54.825 270.000 1 -10 9 15 27.575 5.973 4-0.85021 0.21163-0.06946 0.34531-0.89015 0.88952 0 351.60 477.14 15.75 351.19 476.83 16.24 0.819 0.87 15.31 332.00 156.88 2 5613 1540 1572 4.87 1 1.000 546841072 1 0.581 95.90 215.82 54.825 270.000 1 -10 -9 14-1.00650 1.6653 4-0.80081 0.14612-0.04758-0.22823-0.92827 0.89626 0 400.26 219.08 33.43 400.01 219.10 33.61 1.016-0.14 15.46 332.00 162.18 2 5617 898 1589 10.08 1 1.000 546841073 -1 0.727 144.56 -42.25 54.825 270.000 1 -10 9 14 17.627 4.792 4-0.82542 0.17094-0.05810 0.33378-0.91094 0.87900 0 352.10 476.19 24.95 351.99 476.11 25.16 0.821 0.83 15.39 332.00 159.63 2 5617 1517 1565 7.55 1 1.000 546841073 1 0.582 96.41 214.86 54.825 270.000 1 -10 -9 13 2.55904 2.0213 4-0.77966 0.10904-0.03899-0.23654-0.94099 0.87930 0 401.30 218.59 40.31 400.93 218.42 40.73 1.020 0.27 15.52 332.00 164.24 2 5630 901 1582 12.22 1 1.000 546841074 -1 0.728 145.60 -42.74 54.825 270.000 1 -10 9 13-0.60559 1.5779 4-0.79911 0.12764-0.04688 0.32173-0.92936 0.86581 0 353.94 475.11 33.99 353.49 475.43 33.89 0.827 0.04 15.46 332.00 162.35 2 5630 1472 1557 10.17 1 1.000 546841074 1 0.586 98.25 213.78 54.825 270.000 1 ============= 04/27/11 14:09:57 Pixel spacing (deg): 0.137 Profile X,Y,Z spacing (deg): 0.143 0.143 0.300 Profile convolver halfwidth: 1.0 1.0 2.0 Profile convolver expansion: 1.000 1.000 2.143 Rescan threshold is top of A/D conversion range Background pixels updated = 85.37% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 1.03 0.83 0.65 1.000 1 .002 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 1.03 0.83 0.65 1.000 2 .003 20 0.34 -0.26 0.22 0.62 0.61 0.27 37.956 2 60 0.49 22 1.03 0.83 0.65 1.000 3 .004 23 -0.11 -0.42 -0.01 0.42 0.59 0.25 30.980 2 61 0.55 24 0.97 0.79 0.63 1.000 4 .005 29 0.09 -0.21 0.02 0.43 0.59 0.26 15.315 2 59 0.49 26 0.97 0.80 0.63 1.000 5 .006 21 0.09 -0.23 0.00 0.35 0.51 0.24 46.491 4 48 0.62 28 0.98 0.80 0.63 1.000 6 .007 34 -0.00 -0.20 0.09 0.37 0.52 0.31 38.737 3 68 0.56 28 0.88 0.73 0.59 1.000 7 .008 26 0.05 -0.14 0.02 0.37 0.41 0.26 72.072 3 69 0.53 26 0.85 0.69 0.57 1.000 8 .009 35 0.08 -0.24 -0.00 0.43 0.45 0.33 34.479 3 71 0.51 28 0.85 0.69 0.57 1.000 9 .010 28 0.05 -0.09 0.07 0.50 0.50 0.29 23.984 3 68 0.53 28 0.85 0.69 0.57 1.000 10 .011 29 -0.12 -0.28 0.06 0.40 0.54 0.26 24.118 3 48 0.55 28 0.85 0.68 0.56 1.000 11 .012 26 0.13 -0.30 0.11 0.36 0.45 0.30 55.622 4 50 0.68 26 0.85 0.68 0.56 1.000 12 .013 30 -0.03 -0.16 0.03 0.34 0.47 0.23 18.640 2 67 0.61 27 0.83 0.66 0.55 1.000 13 .014 33 0.09 -0.11 0.05 0.41 0.48 0.25 73.399 5 64 0.65 24 0.83 0.66 0.55 1.000 14 .015 22 0.00 -0.23 0.12 0.35 0.41 0.30 141.40 6 64 0.62 27 0.83 0.66 0.55 1.000 15 .016 32 0.10 -0.31 0.11 0.27 0.40 0.20 44.163 4 53 0.66 25 0.83 0.66 0.55 1.000 16 .017 35 0.10 -0.21 0.01 0.50 0.46 0.36 40.047 3 63 0.58 26 0.83 0.66 0.55 1.000 17 .018 34 0.09 -0.24 0.13 0.44 0.49 0.30 16.821 2 65 0.59 34 0.83 0.66 0.55 1.000 18 .019 27 0.05 -0.20 0.04 0.23 0.47 0.21 58.266 5 52 0.65 27 0.83 0.66 0.56 1.000 19 .020 28 -0.04 -0.05 0.00 0.41 0.38 0.29 43.435 4 61 0.59 31 0.83 0.66 0.56 1.000 Background pixels updated = 88.49% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 28 0.03 -0.20 0.01 0.31 0.36 0.24 45.210 4 54 0.62 27 0.83 0.66 0.56 1.000 21 .022 24 0.02 -0.23 0.10 0.34 0.46 0.21 43.944 3 58 0.57 25 0.83 0.66 0.55 1.000 22 .023 27 -0.05 -0.12 0.05 0.35 0.39 0.23 31.403 3 52 0.67 26 0.83 0.66 0.55 1.000 23 .024 32 0.02 -0.17 0.12 0.42 0.52 0.27 30.037 2 75 0.55 29 0.83 0.66 0.55 1.000 24 .025 42 0.05 -0.08 -0.02 0.36 0.38 0.21 32.716 3 55 0.64 28 0.83 0.66 0.55 1.000 25 .026 29 0.09 -0.19 0.02 0.34 0.38 0.26 174.93 6 62 0.59 26 0.83 0.66 0.55 1.000 26 .027 22 0.07 -0.15 0.04 0.54 0.49 0.27 22.252 2 73 0.49 25 0.83 0.66 0.55 1.000 27 .028 23 0.13 -0.13 -0.05 0.42 0.37 0.43 14.338 2 65 0.55 30 0.83 0.66 0.55 1.000 28 .029 30 0.02 -0.08 -0.02 0.32 0.39 0.27 19.971 3 47 0.60 28 0.83 0.66 0.55 1.000 29 .030 22 0.08 -0.14 -0.03 0.38 0.42 0.22 44.945 6 36 0.73 30 0.83 0.66 0.55 1.000 30 .031 32 -0.06 -0.04 -0.05 0.37 0.42 0.18 53.487 5 56 0.66 29 0.83 0.66 0.55 1.000 31 .032 40 0.14 -0.15 0.08 0.40 0.36 0.26 34.800 3 50 0.67 25 0.83 0.66 0.55 1.000 32 .033 30 -0.09 -0.08 0.03 0.40 0.38 0.27 38.180 4 43 0.70 25 0.83 0.66 0.55 1.000 33 .034 34 0.07 -0.14 0.01 0.41 0.43 0.24 44.585 3 71 0.46 26 0.83 0.66 0.55 1.000 34 .035 34 0.08 -0.11 0.08 0.24 0.29 0.22 72.516 6 24 0.70 26 0.83 0.66 0.55 1.000 35 .036 25 0.10 -0.18 0.06 0.38 0.40 0.25 47.803 5 28 0.70 27 0.83 0.66 0.55 1.000 36 .037 25 0.07 -0.21 -0.01 0.42 0.41 0.28 40.934 4 68 0.54 26 0.83 0.66 0.55 1.000 37 .038 27 -0.06 -0.12 0.02 0.53 0.38 0.22 42.279 4 59 0.57 27 0.83 0.66 0.55 1.000 38 .039 24 0.01 0.12 0.02 0.36 0.39 0.23 47.619 3 75 0.53 25 0.83 0.66 0.55 1.000 39 .040 21 0.03 -0.01 -0.07 0.42 0.38 0.27 32.703 3 48 0.66 25 0.83 0.66 0.55 1.000 Background pixels updated = 86.80% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 42 0.13 -0.25 0.03 0.36 0.38 0.25 43.419 4 40 0.68 26 0.83 0.66 0.55 1.000 41 .042 32 0.15 -0.09 0.02 0.44 0.34 0.25 35.822 4 50 0.62 25 0.83 0.66 0.55 1.000 42 .043 32 -0.04 0.02 -0.03 0.51 0.39 0.27 25.303 3 59 0.56 27 0.83 0.66 0.55 1.000 43 .044 29 -0.05 -0.02 0.01 0.45 0.42 0.21 36.142 4 52 0.65 26 0.83 0.66 0.55 1.000 44 .045 33 -0.05 -0.10 0.04 0.46 0.33 0.28 15.812 2 61 0.55 26 0.83 0.66 0.55 1.000 45 .046 21 0.04 -0.02 0.05 0.29 0.33 0.27 33.379 4 48 0.60 25 0.83 0.66 0.55 1.000 46 .047 28 0.03 -0.00 0.01 0.45 0.37 0.20 71.260 5 57 0.58 25 0.83 0.66 0.55 1.000 47 .048 25 0.02 0.01 -0.05 0.34 0.27 0.31 63.547 7 44 0.63 29 0.83 0.66 0.55 1.000 48 .049 31 0.05 -0.02 -0.06 0.38 0.38 0.35 78.640 6 55 0.63 30 0.83 0.66 0.55 1.000 49 .050 37 0.13 -0.07 -0.04 0.39 0.38 0.27 19.075 2 62 0.53 30 0.83 0.66 0.55 1.000 50 .051 34 -0.01 -0.08 0.00 0.30 0.33 0.18 62.959 5 47 0.67 28 0.83 0.66 0.55 1.000 51 .052 37 0.04 0.00 0.05 0.36 0.33 0.20 69.776 6 38 0.70 27 0.83 0.65 0.55 1.000 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 130 InitialProfileWt = 0.363 Averaged profile Sum = 0.996731; Maximum = 0.0432216 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 1 2 5 6 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 3 1 0 0 0 2 6 15 18 11 3 1 0 0 0 0 0 1 0 0 0 0 0 0 2 3 4 2 1 0 0 0 2 7 19 23 13 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 0 1 4 10 12 7 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 3 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 1 0 0 0 1 2 3 3 2 2 1 0 0 1 1 2 2 2 1 1 0 0 2 5 10 13 9 4 1 0 0 2 5 12 16 11 5 1 0 0 1 3 8 12 9 4 1 0 0 3 13 36 47 27 8 2 0 0 3 14 44 63 39 11 3 0 0 2 9 28 45 30 9 2 0 1 4 17 51 69 39 11 2 0 1 4 19 66100 59 16 3 1 0 3 12 44 73 46 12 3 0 0 2 9 26 36 21 6 2 0 0 3 11 35 53 33 10 3 0 0 2 8 25 41 27 9 3 0 0 1 3 7 9 6 2 1 0 0 1 4 9 13 9 4 1 0 0 1 3 7 11 8 4 1 0 0 0 1 2 2 2 1 0 0 0 1 1 2 3 2 1 0 0 0 0 1 2 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 4 2 1 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 9 17 13 4 1 0 0 0 1 2 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 14 26 18 5 2 0 0 0 1 2 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 1 3 9 16 12 4 2 0 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 4 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (130 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 130 0 130 5.9336 1.0947 6.867 37.884 A B C Alpha Beta Gamma Vol 9.4986 23.1283 27.1529 90.000 121.275 90.000 5098.29 0.0061 0.0191 0.0191 0.000 0.018 0.000 9.83 Corrected for goodness of fit: 0.0078 0.0243 0.0243 0.000 0.023 0.000 12.53 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.610 55.934 -116.448 Goniometer zeros (deg): 0.0000 -0.2656 0.0000 -0.4395 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.1528 0.0663 0.0604 -0.1764 0.6182 0.1127 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 9.28075e+02 6.05872e+02 1.27 3 0 Integration ============================= 04/27/11 14:09:58 Unsorted reflections will be written to: ./work/unsorted.raw Spatially corrected beam center: 255.70 261.33 No reference intensity correction will be made Input monochromator 2Th, roll (deg): 12.17 0.00 Input X,Y,Z spot spread (deg): 1.000 1.000 0.700 Scale for orientation update length: 1.000E+00 #Frames running average for orientation update: 14 Frames between full refinements of orientation: 50 N, where every Nth strong spot included in LS: 1 Pixel spacing (deg): 0.137 Profile X,Y,Z spacing (deg): 0.143 0.143 0.300 Profile convolver halfwidth: 1.0 1.0 2.0 Profile convolver expansion: 1.000 1.000 2.143 Rescan threshold is top of A/D conversion range Background pixels updated = 85.35% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.77 0.59 0.48 1.000 1 .002 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.77 0.59 0.48 1.000 2 .003 19 0.30 -0.13 0.22 0.67 0.56 0.27 15.591 2 74 0.50 22 0.77 0.59 0.48 1.000 3 .004 24 -0.10 -0.25 0.08 0.32 0.44 0.24 18.512 2 63 0.53 23 0.77 0.59 0.48 1.000 4 .005 28 -0.01 -0.03 0.00 0.39 0.41 0.22 9.7355 2 64 0.57 27 0.77 0.59 0.48 1.000 5 .006 21 0.03 -0.34 0.05 0.37 0.62 0.28 28.111 4 52 0.65 27 0.77 0.59 0.48 1.000 6 .007 36 -0.04 -0.06 0.07 0.38 0.47 0.27 21.452 3 69 0.54 29 0.77 0.59 0.48 1.000 7 .008 25 0.09 -0.12 0.04 0.40 0.34 0.24 40.409 3 76 0.50 26 0.77 0.59 0.48 1.000 8 .009 31 0.06 -0.17 -0.04 0.41 0.43 0.28 13.892 3 68 0.52 28 0.77 0.59 0.48 1.000 9 .010 35 -0.05 -0.01 0.10 0.48 0.43 0.25 20.209 3 66 0.54 29 0.77 0.59 0.48 1.000 10 .011 23 -0.12 -0.23 0.06 0.38 0.47 0.24 12.265 2 52 0.52 26 0.77 0.59 0.48 1.000 11 .012 29 0.05 -0.19 0.08 0.32 0.37 0.21 29.535 4 55 0.67 27 0.77 0.59 0.48 1.000 12 .013 29 -0.01 -0.12 0.02 0.34 0.43 0.21 18.838 3 59 0.63 26 0.77 0.59 0.48 1.000 13 .014 31 0.03 -0.05 0.05 0.39 0.41 0.21 33.580 4 68 0.61 24 0.77 0.59 0.48 1.000 14 .015 22 -0.00 -0.23 0.11 0.33 0.33 0.24 76.010 6 64 0.61 28 0.77 0.59 0.48 1.000 15 .016 30 0.03 -0.19 0.16 0.26 0.31 0.26 24.642 4 50 0.67 26 0.77 0.59 0.48 1.000 16 .017 38 0.02 -0.09 0.07 0.47 0.37 0.26 23.571 3 61 0.60 27 0.77 0.59 0.48 1.000 17 .018 33 0.09 -0.13 0.09 0.48 0.37 0.26 14.950 3 61 0.60 34 0.77 0.59 0.48 1.000 18 .019 30 0.06 -0.12 0.10 0.29 0.43 0.25 24.692 3 63 0.61 28 0.77 0.59 0.48 1.000 19 .020 27 -0.08 -0.06 0.08 0.37 0.39 0.22 31.465 4 56 0.65 28 0.77 0.59 0.48 1.000 Background pixels updated = 88.30% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 27 -0.00 -0.12 0.01 0.33 0.44 0.24 19.306 3 59 0.61 26 0.77 0.59 0.48 1.000 21 .022 22 -0.03 -0.22 0.04 0.37 0.40 0.25 26.758 3 64 0.56 25 0.77 0.59 0.48 1.000 22 .023 31 -0.06 -0.05 0.08 0.32 0.41 0.19 15.020 3 61 0.63 29 0.77 0.59 0.48 1.000 23 .024 29 0.00 -0.10 0.08 0.32 0.39 0.19 20.287 3 69 0.58 26 0.77 0.58 0.48 1.000 24 .025 39 -0.00 -0.01 -0.04 0.38 0.34 0.19 19.379 3 54 0.66 28 0.77 0.58 0.48 1.000 25 .026 30 0.03 -0.12 0.02 0.39 0.34 0.24 90.978 6 63 0.60 25 0.77 0.58 0.48 1.000 26 .027 22 0.02 -0.09 -0.02 0.52 0.40 0.23 13.117 2 82 0.47 25 0.77 0.59 0.48 1.000 27 .028 23 0.12 -0.10 0.08 0.39 0.29 0.29 7.7388 2 65 0.57 30 0.77 0.58 0.48 1.000 28 .029 33 0.03 -0.04 -0.01 0.31 0.31 0.25 10.639 2 55 0.60 28 0.77 0.58 0.48 1.000 29 .030 22 0.00 -0.08 -0.04 0.35 0.31 0.16 29.318 6 36 0.77 30 0.77 0.58 0.48 1.000 30 .031 30 -0.07 0.01 -0.05 0.39 0.37 0.21 27.313 4 60 0.64 26 0.77 0.58 0.48 1.000 31 .032 39 0.10 -0.05 0.05 0.39 0.32 0.25 20.039 3 54 0.68 26 0.77 0.58 0.48 1.000 32 .033 29 -0.08 -0.07 0.06 0.38 0.28 0.24 28.793 5 28 0.75 26 0.77 0.58 0.48 1.000 33 .034 35 0.08 -0.05 0.08 0.41 0.39 0.30 20.527 3 77 0.45 26 0.77 0.58 0.48 1.000 34 .035 33 -0.00 -0.04 0.02 0.24 0.23 0.19 44.868 6 33 0.72 26 0.77 0.58 0.48 1.000 35 .036 28 0.04 -0.07 0.01 0.32 0.35 0.21 23.628 4 36 0.69 27 0.77 0.59 0.48 1.000 36 .037 24 0.00 -0.12 0.03 0.41 0.36 0.30 17.316 3 71 0.50 26 0.77 0.59 0.48 1.000 37 .038 24 -0.04 0.01 0.07 0.56 0.33 0.23 28.666 4 58 0.61 27 0.77 0.59 0.48 1.000 38 .039 25 -0.06 0.10 -0.04 0.35 0.46 0.19 27.343 4 68 0.57 26 0.77 0.59 0.48 1.000 39 .040 22 0.07 0.06 0.03 0.49 0.45 0.26 9.9796 2 41 0.65 26 0.77 0.59 0.48 1.000 Background pixels updated = 86.69% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 43 0.12 -0.12 0.05 0.38 0.30 0.25 28.935 4 42 0.68 25 0.77 0.59 0.48 1.000 41 .042 31 0.14 -0.09 0.06 0.43 0.34 0.26 21.698 4 48 0.65 25 0.77 0.59 0.48 1.000 42 .043 33 -0.09 0.04 -0.03 0.53 0.40 0.25 13.866 3 64 0.55 27 0.77 0.59 0.48 1.000 43 .044 27 -0.03 -0.05 -0.03 0.39 0.31 0.24 22.342 4 48 0.69 27 0.77 0.59 0.48 1.000 44 .045 33 -0.00 0.01 0.02 0.38 0.34 0.27 9.7460 2 61 0.58 24 0.77 0.59 0.48 1.000 45 .046 24 -0.02 0.04 0.09 0.40 0.33 0.23 16.000 3 58 0.59 28 0.77 0.59 0.48 1.000 46 .047 24 -0.01 0.12 0.02 0.42 0.40 0.24 44.483 5 63 0.60 25 0.77 0.59 0.48 1.000 47 .048 25 -0.00 0.02 -0.01 0.40 0.30 0.28 33.585 7 48 0.63 29 0.77 0.59 0.48 1.000 48 .049 33 0.04 -0.04 -0.00 0.40 0.36 0.27 42.957 6 52 0.64 32 0.77 0.59 0.48 1.000 49 .050 36 0.11 -0.05 -0.03 0.40 0.37 0.24 7.2297 2 69 0.53 28 0.77 0.59 0.48 1.000 ................ Refinement, sample 1 of 1 -- single-compon>.7/7&'*+yl`(+2$%>>#7) ]{zpmwu8q~ie2wug{hww&`lwmk<(2&. >'Bqm}fdhlml6i,$4lI4etyfdzx% Twpv~5fT5(2=phg^icdku*Fi|k44Rev.3PrrH.3UczZ?%{'sz(s qt+8Lbi (-Bm33f"bEy0yaj=1'S/+Leif;fV("mS8.gYgi4 Ouo150*+]dkkf0wztf4 {~vopukd!.wgtcvnv~z:v1:0>=&8 0.'3*Ivupk.4ezgo{puu, }iUpo{dotm!#% 0.$' 0>;#91# .+9Spkns5aapo|ue2c|xhk0mg~mzr9.8'626 30.3'4 0/-7< C~ius%uludmjs0du}ziaegop%P ,*-dr{yq `gnulc.phN*: cwixj;%$ 0<&%*Mmnf~0ivtq |lfw Mqjm~fj.uacth83 ) #"29 26"#$Cy|bom|l`f:`cce>_g,0{fna}op w|ceu*.%"1->;%6* Clegs0{e`shtwqb5fbqi2qtrnd2kytv= 0:"0 ) #2'> Ae}d}7txdf&j{f.xs|p.snhJ suouoposs+.# 0 0.%18Mkkss |xo` ypu{kt2:korubZ,:"duj:oit1k{d|_tk`$uqv$cut`ir0:0>?#53"Xm}d#jhjcf0yagttut88 #=8&09 2750.7 80.&>$>7%&]yip'Qvuhnfpm:hgttiqcdOt4%"4 >;$' 0="6 0><&! @l~pa|2?pgrmt|-9sebx&ovuogspr%8%15 2720.7"0 .&>4).5"2$. >'0\wdl>uwmr}or{0Ibime~{$qo ctnsluj &1-0>>$8 Lbygm}mr8>e}qf i~=y`aul8aq|od8)0.7!70.&>$77%&]yip'Vvuhnhpm:wsiezgj* 0.$ 6->;$% 0<)8 0>:%$Dqhet cnst8cnvhi{r~zg+wrynrqn8<;-08 2250? 8&$&Tqkgstd.Ips\nIilg4> ;?.? >>>. 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Cyfnzhu6$-86 $ !.01>Dasuqcmucd.`mle|g.vptodet =.0?".'#+ {l '$>'-. 2 H}ke.'Gex28rrH18G|fX4 UrrS2R}sX1 CsY38DksZ1Ixkkm%6]ig %<0f.>Q}`> Hlg XAik?NFxj._A}z Lue| 14;1002 6 0?%$# 0.,5=>>;6.$$?."!3>:;2.&(.,+70.3+!* 6 %# 14*)% 5( #>5" '*! 0>7""&.1$.=.$" #">)5 15%/<5#2 %.5= $);05 22 "34 !;>6 0>>5# $>/4'56 70)3.":$=#&-.51 .!? .7>6&2*3$3"(3:53<6" 0& .0&0 5 #'* )5 * 6 1%5>+25 -3:?<1!$.%>? 4."& 1&9'!0.5;*3 2<>9" 34;1 ':$;% 7#!# 30 ?9$!012"3)>7&.4/0>1 ?'% .5 22.% 95 $=*8&-"802640<12(8#.5! 646493<>. 37 )1) 2 #>16" 3 "5 !>$7#0#2:0666!5>*5!.#'%"25$-#&012"$>04 =3#0 1" #$)2>$903 ' !:&"+.&$$01 0' ' !3."% 1 !90 481 '/!2%3.:6 0.5 .9:%" 0+;)'1."0!74$";%9!2; .03$ 1% 7000 >281?"945 >%$.01.:35 .?#".&6.=5 >3$ 4+#2>)#)0 "/94.7$ 0*/000.=(51. 0'0 1"8#.5#72#.%18 .$&86:0)1400.4%-> :%61& <7300#% >*.0>#<1 !=&2>"85"7 '%!( "05 .2>0> .1(745.%3.3 .4)6>-,*0 0(=" 25?0 &751%.$2- 0>>4$ 04<; 0.$%0>((33.51.&+=> 0.%78./ 2'420=%) >-!0-0-!.()9!5 1)>71 50<5 20.;%1!2.9$16 $'.' 6 23 $67 12 >#7'4 0?('5 >;46(>0 .2!52:.9%#>$935.02<2$024;-"0 ! !6 .3>4'370 0. >#70 +:*37-$6 " ),.0 0.&15 027()9'4 9!5 $+;!01. ""9,"0 ,;15 2729:7%:$?$8'?1&.0472%3.5.%+466.#*993.39.$6.7$!=.07 ."'8>3(>;$) .6) .70# 6#5!.5#9! 0!& %)"3" .=#%1 2#(80+ 6#-0?0#+.#)(91 %1" 0 0."-74 >=44!)# (%7" 4$.1%).)>50.2 "61 1, (?&). $5?#!..$# .#,3,36331481:1!$.#9 %!=!9 $'"50 0&,+0 0>$ ( %-<+023> ):$30$ &;/! 0?5!?73#'.4:"$ &270>&?&1>.## 1+#$%.51:3% <#0=>?10./ ./$80>:16.#(&8 % =:173 .3&9(&78$72(320 =!500.5$)5 7%.7.7$ !(8&)'.%15/;$ 0 1+$'0>;5"00-",099.25.< >>=2Piebv|b$_wguguaygnq2Jeegiv~pm`9<,96*> `bdugpwv6fbyc!oezfel,5Syvqc0]iln$gpoxaxned"tgna{b+ 8>;'0 0??"2 3Foiq&kqcmgy|rz?ul~e}}953 7#.0 .:+4-.#* >?"4> Sp}i{v"bRvu|%^vgjkig&sao}r).3 0620 -(98 879 56.9 15.995 5.43 1.74 0.609 -0.082 3.3 0.000 1.319 0.00 .35-.13 .10 .62 .44 .31 603.380 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 30.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 40.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 50.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 60.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 70.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 80.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 90.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 100.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 110.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 120.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 130.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 140.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 150.000 920 8 911 891 56.5 16.235 5.48 1.74 0.607 -0.071 3.3 0.000 1.319 0.00 .35-.13 .10 .62 .44 .31 160.000 989 108 957 920 53.2 16.666 5.32 1.72 0.638 -0.112 4.1 0.000 1.206 0.00 .33-.12 .15 .59 .44 .32 170.000 1020 366 962 887 55.9 18.080 5.88 1.73 0.658 -0.067 4.2 0.516 1.229 1.02 .23-.11 .16 .52 .40 .35 180.000 1009 566 989 874 52.7 20.624 6.39 1.73 0.572 -0.039 4.0 1.645 1.172 0.86 .18-.09 .20 .46 .39 .37 190.000 997 498 997 869 49.2 19.748 5.91 1.75 0.582 0.034 3.3 1.250 1.085 0.62 .08-.08 .21 .42 .41 .40 200.000 1009 319 1009 862 45.7 22.609 6.48 1.75 0.588 0.009 4.0 0.475 1.032 0.53-.00-.02 .22 .37 .36 .40 210.000 991 170 991 827 41.9 24.053 6.63 1.74 0.533 0.036 3.7 0.689 0.919 0.70-.03 .03 .17 .41 .37 .36 220.000 988 75 988 800 41.1 24.924 6.85 1.75 0.520 0.056 3.8 0.000 0.866 0.00-.04 .12 .13 .41 .45 .32 230.000 994 25 994 781 42.6 24.964 6.82 1.74 0.589 -0.010 5.3 0.000 1.505 0.00-.00 .24 .10 .45 .53 .30 240.000 988 5 988 753 44.1 23.147 6.51 1.73 0.625 -0.053 5.2 0.295 3.130 0.00 .04 .31 .05 .47 .58 .27 250.000 974 1 958 735 45.2 24.747 7.00 1.73 0.555 0.016 4.4 0.000 0.661 0.00 .04 .32 .01 .47 .58 .28 260.000 981 0 879 711 44.5 26.173 7.21 1.75 0.575 -0.029 5.2 0.000 0.000 0.00 .05 .27-.01 .48 .50 .28 270.000 999 1 964 721 46.6 22.619 6.54 1.75 0.540 0.013 3.9 0.525 0.632 0.85 .09 .20 .00 .47 .47 .27 280.000 980 2 979 762 44.7 24.476 6.78 1.76 0.593 0.005 4.3 0.000 0.077 0.00 .08 .20-.01 .46 .44 .28 290.000 975 4 975 790 45.8 23.578 6.76 1.75 0.543 -0.004 4.2 0.256 0.802 0.00 .11 .18-.02 .46 .43 .29 300.000 984 5 984 842 50.5 23.227 7.07 1.77 0.607 -0.023 4.5 0.000 7.094 0.00 .04 .12-.03 .43 .40 .27 310.000 987 1 987 907 47.5 25.837 6.98 1.82 0.556 0.044 4.4 0.717 1.566 1.54 .05 .05-.00 .42 .35 .25 320.000 966 2 965 924 58.8 26.437 6.64 1.96 0.498 0.112 3.0 0.000 1.284 0.00 .01-.08 .04 .38 .37 .24 330.000 112 0 112 111 63.4 20.739 4.29 2.27 0.713 -0.028 3.7 0.899 0.000 0.00 .01-.17 .05 .43 .51 .25 340.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 350.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 360.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.020 904 0 904 871 60.5 25.822 6.25 2.03 0.519 0.104 3.0 0.899 0.000 0.00 .01-.10 .05 .39 .39 .24 0.271 872 3 872 810 48.6 26.931 7.15 1.84 0.543 0.059 4.5 0.717 1.284 1.54 .04 .02 .01 .41 .35 .25 0.522 893 1 892 784 48.5 25.422 7.48 1.78 0.572 0.019 4.2 0.000 0.969 0.00 .04 .10-.02 .41 .38 .26 0.773 880 8 880 730 48.3 20.494 6.12 1.75 0.653 -0.092 4.6 0.000 2.457 0.00 .07 .17-.04 .45 .42 .28 1.024 865 0 865 681 43.9 24.775 6.91 1.75 0.507 0.058 3.8 0.256 0.000 0.00 .11 .19 .00 .46 .43 .29 1.275 888 2 886 677 48.8 22.502 6.48 1.76 0.608 -0.039 4.3 0.000 0.077 0.00 .07 .17-.01 .47 .45 .27 1.526 889 1 851 648 44.8 25.405 6.99 1.75 0.525 0.051 4.1 0.525 0.632 0.85 .09 .24 .00 .48 .48 .27 1.777 881 0 785 635 44.5 24.981 7.03 1.74 0.575 -0.064 5.1 0.000 0.000 0.00 .04 .27-.01 .47 .50 .29 2.028 876 1 871 659 45.5 24.813 7.04 1.73 0.560 0.023 4.5 0.000 0.661 0.00 .05 .32 .01 .47 .58 .27 2.279 922 4 922 702 43.6 22.931 6.43 1.73 0.630 -0.060 5.3 0.29520.518 0.00 .04 .32 .05 .47 .59 .27 2.530 882 20 882 686 43.9 24.952 6.89 1.74 0.566 0.006 5.1 0.000 1.296 0.00 .01 .25 .10 .46 .53 .30 2.781 894 49 894 719 40.4 23.892 6.56 1.75 0.576 0.031 4.2 0.000 1.083 0.00-.04 .15 .13 .41 .47 .32 3.032 891 124 891 738 41.0 26.362 7.09 1.75 0.526 0.027 4.1 0.905 0.833 0.75-.05 .05 .16 .42 .39 .33 3.283 911 227 911 773 44.8 22.152 6.41 1.75 0.567 0.025 3.7 0.459 1.029 0.55-.01 .00 .20 .37 .36 .39 3.534 892 355 892 774 45.2 22.150 6.30 1.75 0.560 0.046 3.4 0.462 0.997 0.54 .03-.04 .22 .38 .39 .41 3.785 903 495 903 783 52.4 18.404 5.72 1.74 0.642 -0.072 4.1 1.990 1.198 0.58 .10-.08 .20 .43 .40 .38 4.036 909 489 888 785 53.1 21.519 6.62 1.73 0.544 0.027 3.6 0.330 1.072 3.35 .20-.10 .20 .48 .40 .38 4.287 909 284 865 796 56.8 16.680 5.54 1.73 0.670 -0.099 4.1 0.492 1.407 0.93 .24-.11 .16 .53 .39 .34 4.538 887 85 867 830 52.3 17.413 5.50 1.72 0.626 -0.106 4.2 0.000 1.153 0.00 .34-.13 .15 .60 .44 .32 4.789 915 8 906 886 56.8 16.238 5.49 1.74 0.605 -0.070 3.3 0.000 1.319 0.00 .35-.13 .10 .62 .44 .31 5.040 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 17863 2156 10365 14967 48.2 22.666 6.52 1.76 0.573 0.000 4.1 0.546 1.063 0.72 .09 .08 .08 .46 .44 .31 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 11.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 12.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 13.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 14.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 15.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 16.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 17.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3956 474 3389 3169 98.6 -0.143441 -0.08 1.63 3.835-25.331 3.7 1.021 5.850 0.57 .04 .01 .02 .49 .43 .28 0.100 1430 160 1370 1125 91.8 1.699 0.87 1.65 2.740 -1.864 3.1 0.717 3.798 0.67 .09 .03 .04 .51 .44 .30 0.200 1426 177 1355 1122 83.0 2.756 1.32 1.65 2.040 -1.198 3.7 1.136 3.988 1.27 .09 .05 .04 .52 .43 .28 0.300 1179 136 1147 928 69.6 3.971 1.74 1.67 1.512 -0.723 3.6 0.433 4.144 0.95 .12 .06 .06 .53 .45 .29 0.400 1233 135 1192 1008 51.1 6.312 2.31 1.69 1.259 -0.578 3.8 0.459 2.950 0.72 .17 .11 .10 .53 .48 .31 0.500 980 105 946 802 34.0 8.987 2.78 1.71 0.972 -0.346 4.110.468 1.583 0.54 .20 .12 .12 .52 .47 .32 0.600 1273 125 1208 1078 23.4 13.592 3.55 1.76 0.646 -0.078 2.8 1.027 1.187 0.15 .18 .17 .12 .50 .47 .29 0.700 1199 151 1134 1051 9.2 22.884 4.94 1.82 0.598 -0.002 3.6 1.143 1.352 0.19 .16 .17 .14 .44 .51 .33 0.800 2343 334 2088 2111 1.0 44.022 8.20 1.93 0.513 0.052 4.8 0.649 0.928 0.75 .09 .13 .15 .39 .46 .36 0.900 2844 359 2272 2573 0.0 80.850 13.64 1.99 0.438 0.133 5.9 0.317 0.810 0.69-.01 .07 .11 .31 .38 .35 1.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1687 192 1609 1426 58.6 14.930 4.97 1.70 0.602 -0.043 2.9 1.648 1.378 3.31 .07 .06 .06 .46 .42 .27 0.050 1289 131 1252 1074 57.8 12.971 4.36 1.72 0.745 -0.181 3.6 0.408 1.351 2.44 .11 .06 .08 .49 .42 .28 0.100 1404 179 1377 1141 53.8 15.741 5.01 1.73 0.607 -0.004 3.2 1.001 1.302 0.86 .11 .10 .13 .46 .44 .31 0.150 1006 125 976 834 47.4 19.503 5.68 1.77 0.600 0.006 3.8 0.509 1.214 0.76 .19 .07 .15 .51 .45 .33 0.200 1143 183 1109 969 42.8 21.590 5.94 1.78 0.611 -0.005 4.1 0.855 1.141 0.33 .15 .07 .14 .49 .47 .32 0.250 756 101 737 642 34.4 26.007 6.65 1.77 0.474 0.030 3.1 0.000 0.927 0.00 .15 .09 .14 .49 .45 .32 0.300 646 86 632 535 34.4 33.930 8.47 1.81 0.490 0.082 4.2 3.399 0.918 0.00 .17 .09 .14 .48 .45 .36 0.350 720 113 709 602 32.6 28.661 7.21 1.82 0.542 0.064 4.3 0.301 1.212 0.19 .10 .08 .11 .45 .45 .33 0.400 666 88 656 561 37.5 28.759 7.33 1.81 0.496 0.110 3.6 0.000 0.985 0.00 .10 .05 .11 .50 .44 .36 0.450 703 88 690 586 36.7 29.770 7.54 1.78 0.535 0.053 5.5 0.418 0.869 0.63 .12 .07 .11 .47 .43 .33 0.500 559 80 557 450 44.7 33.824 8.83 1.81 0.491 0.016 4.3 0.000 0.845 0.00 .06 .07 .12 .43 .45 .31 0.550 561 59 553 467 38.9 31.429 8.17 1.80 0.545 0.049 5.0 0.445 1.062 0.00 .09 .07 .10 .45 .46 .32 0.600 606 95 597 487 37.5 31.755 8.10 1.82 0.510 -0.022 5.7 0.519 0.774 0.53 .10 .07 .14 .44 .46 .35 0.650 599 66 594 495 39.6 31.547 8.22 1.82 0.618 -0.017 6.4 3.776 0.986 0.00 .09 .04 .09 .42 .44 .34 0.700 715 82 700 607 42.1 27.724 7.37 1.80 0.525 0.011 4.7 0.267 0.984 0.22 .05 .06 .05 .45 .47 .35 0.750 626 70 616 536 42.3 29.718 8.02 1.80 0.493 0.068 4.4 0.201 1.009 1.02 .05 .10 .02 .45 .46 .33 0.800 767 69 755 652 52.7 26.245 7.53 1.79 0.613 0.028 5.4 0.464 1.308 0.74 .02 .09-.00 .43 .45 .29 0.850 1071 105 1027 916 54.6 22.903 6.77 1.75 0.633 -0.054 5.1 0.994 1.169 1.76 .03 .11 .01 .45 .44 .30 0.900 1102 94 1068 940 60.3 15.782 5.11 1.72 0.654 -0.115 3.5 0.966 1.158 0.22 .02 .10-.01 .44 .45 .29 0.950 1237 150 1201 1047 63.1 15.463 5.20 1.70 0.687 -0.099 4.0 1.254 1.273 0.45 .02 .08 .03 .45 .43 .28 1.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 89.195 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 178.391 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 356.781 1286 208 1182 1231 69.3 4.778 1.83 1.74 1.250 -0.845 2.8 0.503 3.825 0.71 .12 .04 .07 .54 .43 .41 713.562 13959 1706 9194 11654 52.4 12.421 3.76 1.74 0.691 -0.146 3.2 0.805 1.282 0.66 .11 .09 .09 .48 .45 .29 1427.125 2220 204 1958 1768 18.0 57.639 12.74 1.87 0.502 0.084 9.2 0.394 0.914 0.00-.01 .07 .07 .36 .46 .32 2854.250 312 29 285 245 1.6 160.327 28.43 1.97 0.381 0.173 12.9 0.525 0.665 0.85-.07-.09 .02 .24 .30 .49 5708.500 61 7 56 52 0.0 402.941 47.35 2.39 0.393 0.258 17.6 0.000 0.848 0.00-.09-.19 .12 .20 .31 .65 11417.000 20 2 18 15 0.0 855.706 75.16 2.72 0.409 0.220 29.6 0.256 0.676 0.00-.08-.29 .08 .18 .36 .50 22834.000 5 0 5 2 0.0 1135.875 91.95 2.66 0.347 0.187 36.2 0.000 0.000 0.00-.11-.24-.08 .16 .32 .42 45668.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.314 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.628 3 0 3 1100.0 0.5368167 0.2 0.20 24.055 4 41 0.62 29 0.78 0.59 0.53 1.000 148 .149 38 0.01 0.17 -0.04 0.33 0.39 0.26 20.958 4 29 0.64 26 0.78 0.59 0.53 1.000 149 .150 30 0.05 0.25 -0.08 0.47 0.46 0.42 13.075 3 40 0.58 28 0.78 0.59 0.53 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 5.9432 1.0623 6.856 39.086 A B C Alpha Beta Gamma Vol 9.4993 23.1514 27.1586 90.000 121.299 90.000 5103.50 0.0035 0.0086 0.0109 0.000 0.009 0.000 5.38 Corrected for goodness of fit: 0.0075 0.0187 0.0237 0.000 0.020 0.000 11.71 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.791 56.134 -116.369 Goniometer zeros (deg): 0.0000 -0.3284 0.0000 -0.3887 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.0630 -0.5000 0.0555 -0.3461 0.8381 -0.0354 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.13445e+03 5.19282e+03 2.18 3 0 Background pixels updated = 87.64% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 150 .151 25 0.15 0.34 -0.03 0.48 0.45 0.24 63.985 5 20 0.65 26 0.78 0.59 0.53 1.000 151 .152 27 0.10 0.24 0.04 0.56 0.43 0.22 29.455 4 52 0.56 25 0.78 0.59 0.53 1.000 152 .153 29 -0.01 0.22 0.00 0.41 0.44 0.32 22.230 4 41 0.67 28 0.78 0.59 0.53 1.000 153 .154 30 0.11 0.22 0.07 0.41 0.40 0.24 13.382 4 43 0.61 29 0.78 0.59 0.53 1.000 154 .155 29 -0.06 0.18 -0.02 0.38 0.51 0.21 12.356 2 66 0.53 26 0.78 0.59 0.53 1.000 155 .156 32 0.06 0.15 0.01 0.41 0.40 0.21 14.061 3 47 0.57 26 0.78 0.59 0.53 1.000 156 .157 27 -0.04 0.23 -0.05 0.42 0.40 0.29 44.898 7 37 0.67 30 0.78 0.59 0.53 1.000 157 .158 31 0.12 0.12 -0.01 0.50 0.39 0.28 16.687 3 55 0.54 25 0.78 0.59 0.53 1.000 158 .159 29 0.15 0.24 -0.04 0.49 0.47 0.26 21.359 4 31 0.67 25 0.77 0.58 0.52 1.000 159 .160 25 0.35 0.19 0.01 0.59 0.47 0.27 14.466 3 40 0.60 26 0.77 0.58 0.52 1.000 Background pixels updated = 87.40% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 160 .161 29 0.01 0.14 -0.15 0.53 0.43 0.33 17.993 3 45 0.60 30 0.77 0.58 0.52 1.000 161 .162 30 0.18 0.11 0.06 0.40 0.46 0.29 37.703 5 30 0.69 28 0.77 0.58 0.52 1.000 162 .163 36 0.07 0.20 -0.01 0.50 0.43 0.31 29.637 5 39 0.61 29 0.77 0.58 0.52 1.000 163 .164 28 0.14 0.31 -0.01 0.42 0.48 0.26 16.936 3 57 0.55 27 0.77 0.58 0.52 1.000 164 .165 22 0.14 0.19 0.03 0.43 0.53 0.26 18.549 3 45 0.65 29 0.77 0.58 0.52 1.000 165 .166 29 0.09 0.34 -0.09 0.40 0.48 0.32 14.718 3 41 0.60 26 0.77 0.58 0.52 1.000 166 .167 28 -0.00 0.10 -0.05 0.38 0.40 0.28 32.937 5 61 0.56 29 0.77 0.58 0.52 1.000 167 .168 39 0.04 0.07 -0.03 0.47 0.48 0.30 28.075 4 46 0.61 28 0.77 0.58 0.52 1.000 168 .169 27 -0.06 0.25 -0.07 0.39 0.36 0.26 36.138 4 52 0.65 29 0.77 0.58 0.52 1.000 169 .170 26 0.14 0.19 0.08 0.45 0.51 0.29 19.194 4 46 0.58 24 0.77 0.58 0.52 1.000 170 .171 32 0.02 0.11 0.07 0.47 0.42 0.21 18.505 3 69 0.54 26 0.77 0.58 0.52 1.000 171 .172 29 0.12 0.24 -0.04 0.57 0.42 0.38 15.112 3 55 0.56 25 0.77 0.58 0.52 1.000 172 .173 22 -0.18 0.24 -0.03 0.43 0.52 0.26 52.227 6 55 0.58 26 0.77 0.58 0.52 1.000 173 .174 38 0.22 0.20 0.10 0.60 0.42 0.26 15.336 3 47 0.62 27 0.77 0.58 0.52 1.000 174 .175 23 0.09 0.17 0.09 0.50 0.38 0.24 11.371 3 52 0.58 26 0.77 0.58 0.52 1.000 175 .176 31 0.05 0.15 0.02 0.65 0.40 0.25 12.551 3 48 0.59 25 0.77 0.58 0.52 1.000 176 .177 27 0.09 0.07 -0.07 0.44 0.39 0.38 25.367 4 59 0.56 32 0.77 0.58 0.51 1.000 177 .178 28 0.07 0.04 0.00 0.36 0.49 0.23 18.877 4 46 0.62 28 0.77 0.58 0.51 1.000 178 .179 33 0.09 0.16 -0.04 0.45 0.44 0.21 19.678 3 48 0.61 27 0.77 0.58 0.51 1.000 179 .180 28 -0.02 0.19 -0.08 0.40 0.39 0.24 9.8608 2 46 0.57 25 0.77 0.58 0.51 1.000 Background pixels updated = 87.55% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 180 .181 32 0.20 0.21 0.00 0.47 0.45 0.29 28.904 5 38 0.64 28 0.77 0.58 0.51 1.000 181 .182 31 -0.00 0.26 0.06 0.48 0.49 0.25 8.2642 2 58 0.49 26 0.77 0.58 0.51 1.000 182 .183 27 -0.06 -0.02 -0.09 0.48 0.46 0.27 40.144 5 63 0.58 27 0.77 0.58 0.51 1.000 183 .184 34 0.12 0.11 -0.03 0.41 0.60 0.28 29.718 5 44 0.64 26 0.77 0.58 0.51 1.000 184 .185 27 0.04 0.30 0.06 0.51 0.59 0.27 40.790 4 41 0.60 26 0.77 0.58 0.51 1.000 185 .186 37 0.05 0.25 -0.01 0.45 0.41 0.22 14.817 3 49 0.58 29 0.77 0.58 0.50 1.000 186 .187 26 0.15 0.25 0.03 0.47 0.53 0.27 25.850 5 27 0.68 26 0.77 0.58 0.50 1.000 187 .188 31 0.17 0.25 0.13 0.46 0.45 0.50 16.466 3 52 0.56 24 0.77 0.58 0.50 1.000 188 .189 29 0.07 0.26 -0.03 0.49 0.44 0.27 21.613 4 34 0.69 29 0.77 0.58 0.50 1.000 189 .190 29 0.12 0.24 -0.05 0.57 0.54 0.32 28.518 3 62 0.54 26 0.77 0.58 0.50 1.000 190 .191 31 0.14 0.18 0.06 0.54 0.42 0.22 25.683 4 39 0.63 28 0.77 0.58 0.50 1.000 191 .192 34 0.11 0.06 0.06 0.45 0.45 0.26 18.639 3 53 0.63 28 0.77 0.58 0.50 1.000 192 .193 31 0.18 0.29 0.06 0.41 0.52 0.30 17.099 3 45 0.58 24 0.77 0.58 0.50 1.000 193 .194 34 0.08 0.28 -0.08 0.46 0.43 0.35 35.930 5 35 0.65 28 0.77 0.58 0.50 1.000 194 .195 22 0.08 0.15 0.00 0.47 0.56 0.25 25.134 5 59 0.52 24 0.77 0.58 0.50 1.000 195 .196 33 0.05 0.24 0.01 0.41 0.49 0.20 16.737 3 52 0.61 27 0.77 0.58 0.49 1.000 196 .197 34 0.12 0.18 0.08 0.43 0.43 0.30 20.222 4 53 0.58 27 0.77 0.58 0.49 1.000 197 .198 27 0.05 0.23 0.01 0.46 0.49 0.23 58.811 5 56 0.56 25 0.77 0.58 0.49 1.000 198 .199 29 0.16 0.21 -0.08 0.44 0.47 0.38 26.184 6 21 0.74 30 0.77 0.58 0.49 1.000 199 .200 27 0.13 0.26 -0.08 0.50 0.47 0.24 12.346 3 52 0.61 24 0.77 0.58 0.49 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 5.7927 1.0620 7.034 39.100 A B C Alpha Beta Gamma Vol 9.5120 23.1709 27.1636 90.000 121.360 90.000 5112.31 0.0040 0.0088 0.0128 0.000 0.011 0.000 5.96 Corrected for goodness of fit: 0.0090 0.0199 0.0288 0.000 0.026 0.000 13.43 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.910 56.216 -116.301 Goniometer zeros (deg): 0.0000 -0.3333 0.0000 -0.3490 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.0141 -0.8547 0.0541 -0.4898 0.9864 -0.1442 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.21968e+03 5.56833e+03 2.26 3 0 BG snapshot written to ./work/bgsnap01.001 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 662 InitialProfileWt = 0.118 Averaged profile Sum = 0.995646; Maximum = 0.0396531 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 0 0 1 5 10 12 8 3 1 0 0 0 0 0 0 0 0 0 0 0 1 3 5 4 3 1 0 0 0 2 10 21 22 11 4 1 0 0 0 0 0 0 0 0 0 0 0 1 4 6 4 2 1 0 0 0 3 11 20 18 8 3 1 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 0 2 5 8 7 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 1 2 2 1 1 0 0 0 1 1 2 3 2 1 0 0 0 0 1 2 2 2 1 0 0 0 1 3 6 7 5 2 1 0 0 1 3 7 10 7 3 1 0 0 1 2 5 8 6 3 1 0 0 2 9 23 29 18 6 1 0 0 2 10 30 44 28 9 2 0 0 2 6 21 36 26 9 2 0 1 4 18 49 63 33 10 2 0 1 4 20 65100 59 17 4 1 0 2 12 46 85 59 17 4 1 1 4 17 40 47 23 7 2 0 1 3 16 49 74 44 13 3 0 0 2 10 35 65 47 15 3 1 0 2 7 14 14 7 3 1 0 0 2 6 15 21 13 5 1 0 0 1 4 11 18 13 5 2 0 0 1 2 3 3 2 1 0 0 0 1 2 3 4 3 1 0 0 0 1 1 2 3 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 3 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 2 8 15 13 5 2 0 0 0 1 2 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 1 4 17 35 29 10 3 1 0 0 1 3 6 6 3 1 1 0 0 0 0 1 1 0 0 0 0 1 3 13 29 25 9 3 1 0 0 1 2 6 6 3 1 0 0 0 0 0 1 1 0 0 0 0 0 1 4 9 8 4 1 0 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 87.31% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 200 .201 23 0.01 0.19 0.00 0.47 0.53 0.27 17.633 3 48 0.52 26 0.77 0.58 0.49 1.000 201 .202 31 0.10 0.31 -0.00 0.52 0.46 0.23 18.171 4 19 0.66 24 0.77 0.58 0.49 1.000 202 .203 38 0.10 0.19 0.02 0.51 0.42 0.27 29.403 4 50 0.56 26 0.77 0.58 0.49 1.000 203 .204 23 0.11 0.19 -0.03 0.40 0.35 0.22 24.002 4 35 0.69 28 0.77 0.58 0.49 1.000 204 .205 28 -0.02 0.36 0.02 0.46 0.50 0.30 13.459 3 43 0.58 26 0.77 0.58 0.49 1.000 205 .206 30 0.01 0.20 -0.07 0.46 0.42 0.25 10.710 3 63 0.50 28 0.77 0.58 0.49 1.000 206 .207 29 0.23 0.23 -0.03 0.47 0.48 0.23 11.429 3 45 0.63 26 0.77 0.58 0.49 1.000 207 .208 31 0.06 0.26 -0.07 0.46 0.45 0.27 22.411 4 42 0.61 26 0.77 0.58 0.49 1.000 208 .209 27 0.25 0.15 0.04 0.54 0.50 0.23 25.597 3 56 0.56 24 0.77 0.58 0.49 1.000 209 .210 33 0.09 0.35 -0.03 0.49 0.46 0.24 39.491 4 52 0.61 30 0.76 0.56 0.48 1.000 210 .211 23 0.09 0.32 0.06 0.63 0.60 0.28 18.735 3 48 0.59 25 0.76 0.56 0.48 1.000 211 .212 42 0.05 0.40 0.03 0.45 0.54 0.32 42.641 7 29 0.71 31 0.76 0.56 0.48 1.000 212 .213 29 -0.13 0.16 -0.01 0.44 0.42 0.27 38.427 6 38 0.67 30 0.76 0.56 0.48 1.000 213 .214 33 0.08 0.14 0.00 0.34 0.43 0.30 13.284 3 58 0.56 28 0.76 0.56 0.48 1.000 214 .215 28 0.08 0.33 0.09 0.52 0.48 0.32 39.194 5 43 0.60 29 0.76 0.56 0.48 1.000 215 .216 26 0.04 0.24 -0.02 0.50 0.48 0.25 15.465 3 46 0.57 26 0.76 0.56 0.48 1.000 216 .217 27 -0.13 0.24 -0.11 0.48 0.44 0.39 12.660 3 37 0.60 29 0.76 0.56 0.48 1.000 217 .218 26 -0.00 0.27 -0.05 0.40 0.51 0.30 22.566 4 50 0.63 24 0.76 0.56 0.48 1.000 218 .219 29 0.14 0.23 -0.01 0.54 0.50 0.24 9.5400 2 59 0.54 28 0.77 0.56 0.48 1.000 219 .220 23 0.04 0.24 -0.05 0.33 0.53 0.24 27.171 4 39 0.63 26 0.77 0.56 0.48 1.000 Background pixels updated = 86.30% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 220 .221 36 0.03 0.30 -0.04 0.41 0.49 0.30 24.159 4 47 0.63 30 0.77 0.56 0.48 1.000 221 .222 28 0.05 0.18 -0.02 0.40 0.44 0.25 39.745 6 57 0.61 32 0.76 0.56 0.48 1.000 222 .223 33 0.11 0.32 0.01 0.51 0.60 0.23 22.878 4 39 0.63 27 0.77 0.56 0.48 1.000 223 .224 30 0.14 0.21 0.04 0.52 0.50 0.27 30.283 4 40 0.62 26 0.77 0.56 0.48 1.000 224 .225 26 0.15 0.23 0.02 0.42 0.47 0.26 15.030 3 46 0.58 26 0.77 0.56 0.48 1.000 225 .226 28 0.08 0.28 0.05 0.50 0.41 0.21 8.6976 2 50 0.56 28 0.77 0.56 0.48 1.000 226 .227 30 -0.11 0.28 -0.03 0.41 0.49 0.19 32.946 5 27 0.69 27 0.77 0.56 0.48 1.000 227 .228 34 0.08 0.22 0.04 0.46 0.43 0.32 19.728 3 50 0.53 27 0.77 0.56 0.48 1.000 228 .229 34 -0.05 0.28 -0.04 0.52 0.48 0.36 23.794 4 35 0.65 25 0.77 0.56 0.48 1.000 229 .230 26 -0.06 0.07 -0.05 0.44 0.44 0.33 27.296 5 46 0.62 30 0.77 0.56 0.48 1.000 230 .231 41 0.08 0.38 0.04 0.52 0.63 0.27 34.515 5 44 0.62 28 0.77 0.56 0.48 1.000 231 .232 27 0.07 0.18 -0.13 0.41 0.40 0.41 43.831 7 26 0.66 29 0.77 0.56 0.48 1.000 232 .233 26 -0.07 0.42 0.03 0.53 0.50 0.39 9.6515 2 54 0.59 24 0.77 0.56 0.48 1.000 233 .234 31 0.04 0.28 -0.11 0.41 0.50 0.29 9.8909 2 58 0.54 27 0.77 0.56 0.48 1.000 234 .235 33 0.06 0.30 0.00 0.52 0.49 0.21 33.330 6 39 0.64 30 0.77 0.56 0.48 1.000 235 .236 23 0.02 0.15 -0.05 0.52 0.49 0.35 32.240 5 52 0.60 28 0.77 0.56 0.48 1.000 236 .237 34 0.04 0.25 0.11 0.54 0.53 0.26 23.705 4 44 0.58 28 0.77 0.57 0.48 1.000 237 .238 28 0.02 0.26 -0.02 0.41 0.47 0.16 23.141 5 36 0.70 25 0.77 0.57 0.48 1.000 238 .239 27 0.22 0.40 -0.03 0.54 0.56 0.35 13.714 3 37 0.57 27 0.77 0.57 0.48 1.000 239 .240 25 -0.01 0.34 -0.04 0.43 0.52 0.21 32.533 4 52 0.59 26 0.77 0.57 0.48 1.000 Background pixels updated = 87.52% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 240 .241 23 0.07 0.37 0.08 0.47 0.61 0.36 29.692 6 35 0.62 29 0.77 0.57 0.48 1.000 241 .242 36 -0.06 0.22 0.05 0.45 0.52 0.23 21.099 4 47 0.62 29 0.77 0.56 0.48 1.000 242 .243 30 0.01 0.38 -0.07 0.40 0.57 0.25 24.543 4 47 0.61 29 0.77 0.56 0.48 1.000 243 .244 24 0.07 0.22 0.04 0.50 0.53 0.71 45.127 8 33 0.66 34 0.77 0.56 0.48 1.000 244 .245 33 -0.09 0.34 - -4 -9 7 38.541 5.300 4-0.77991 0.54119-0.03909-0.23721-0.94085 0.97072 0 200.81 176.81 40.23 201.04 177.17 40.35 0.389 0.96 15.52 332.00 164.22 2 2871 1127 2075 12.10 1 1.000 540549624 -1 0.348 -54.88 -84.52 54.825 270.000 1 -4 9 7 115.717 5.978 4-0.83616 0.59705-0.06287 0.33854-0.90239 0.93233 0 142.56 421.80 21.05 142.67 421.80 21.19 0.236 0.99 15.36 332.00 158.47 2 2871 2766 1740 6.36 1 1.000 540549624 1 0.210 -113.13 160.47 54.825 270.000 1 -4 -10 9 7.88201 2.3223 4-0.87650 0.66877-0.08233-0.22336-0.86346 0.95449 0 209.79 165.31 5.11 209.63 164.99 4.98 0.414 0.13 15.22 332.00 153.68 2 3081 1064 2005 1.49 1 1.000 540550646 -1 0.365 -45.91 -96.02 54.825 270.000 1 -4 -10 8 4.57657 2.2463 4-0.83708 0.61288-0.06338-0.24224-0.90162 0.96180 0 206.81 164.72 20.71 206.53 164.33 20.44 0.406 0.51 15.35 332.00 158.36 2 3043 1053 2007 6.13 1 1.000 540550647 -1 0.359 -48.89 -96.61 54.825 270.000 1 -4 -10 7 8.02884 2.8946 4-0.79131 0.55102-0.04369-0.26234-0.93421 0.96347 0 204.79 163.83 36.56 204.52 163.64 36.21 0.400 0.81 15.49 332.00 163.12 2 3021 1044 1998 10.86 1 1.000 540550648 -1 0.355 -50.91 -97.50 54.825 270.000 1 -4 10 7 163.934 6.984 4-0.86289 0.62346-0.07556 0.38188-0.87795 0.90784 0 138.21 438.33 10.76 138.16 438.30 10.81 0.225 0.98 15.27 332.00 155.38 2 3021 3187 1678 3.24 1 1.000 540550648 1 0.198 -117.48 177.00 54.825 270.000 1 -4 10 6 173.977 7.186 4-0.78705 0.53177-0.04193 0.34789-0.93675 0.93631 0 138.40 437.35 37.94 138.34 437.51 38.13 0.225 0.98 15.50 332.00 163.53 2 3013 3221 1674 11.44 1 1.000 540550649 1 0.199 -117.29 176.02 54.825 270.000 1 -4 -11 8 85.520 7.013 4-0.84878 0.62543-0.06880-0.26817-0.89145 0.95188 0 210.07 150.49 16.30 210.05 150.52 16.31 0.415 0.55 15.32 332.00 157.04 2 3199 1403 1978 4.89 1 1.000 540551671 -1 0.363 -45.63 -110.83 54.825 270.000 1 -4 -11 7 70.262 6.327 4-0.80641 0.56726-0.04991-0.28763-0.92458 0.95453 0 208.03 149.50 31.54 208.02 149.81 31.71 0.409 0.91 15.44 332.00 161.61 2 3178 1306 1979 9.51 1 1.000 540551672 -1 0.359 -47.67 -111.83 54.825 270.000 1 -4 11 6 51.893 3.622 4-0.82030 0.56490-0.05586 0.39268-0.91479 0.91417 0 133.31 454.79 26.75 133.26 454.82 26.86 0.213 0.98 15.40 332.00 160.18 2 3171 2553 1621 8.06 1 1.000 540551673 1 0.186 -122.38 193.46 54.825 270.000 1 -4 -12 8 17.248 3.608 4-0.86039 0.63693-0.07435-0.29318-0.88045 0.94109 0 213.71 136.43 11.76 213.56 136.39 11.84 0.425 0.43 15.28 332.00 155.68 2 3362 1403 1941 3.55 1 1.000 540552695 -1 0.368 -41.99 -124.90 54.825 270.000 1 -4 -12 7 146.658 9.219 4-0.82027 0.58118-0.05585-0.31197-0.91481 0.94473 0 211.45 135.50 26.76 211.53 135.66 26.87 0.419 0.81 15.40 332.00 160.18 2 3342 1983 1938 8.06 1 1.000 540552696 -1 0.363 -44.24 -125.83 54.825 270.000 1 -4 12 6 26.637 2.427 4-0.85695 0.60146-0.07270 0.44054-0.88381 0.88287 0 127.11 473.31 13.13 127.17 473.12 13.12 0.198 0.97 15.29 332.00 156.09 2 3335 2668 1560 3.94 1 1.000 540552697 1 0.171 -128.59 211.98 54.825 270.000 1 -4 -13 7 0.58521 1.3809 4-0.83465 0.59530-0.06219-0.33634-0.90364 0.93350 0 215.07 120.96 21.61 215.03 121.13 21.70 0.429 0.29 15.36 332.00 158.63 2 3511 991 1892 6.51 1 1.000 540553720 -1 0.367 -40.63 -140.37 54.825 270.000 1 -4 -13 6 3.43571 1.8593 4-0.79147 0.53569-0.04372-0.35433-0.93411 0.93354 0 214.25 120.51 36.50 214.02 120.39 36.57 0.427 0.66 15.48 332.00 163.10 2 3505 983 1875 10.97 1 1.000 540553721 -1 0.366 -41.44 -140.82 54.825 270.000 1 -4 13 5 2.33084 0.7316 4-0.81592 0.54554-0.05398 0.45293-0.91798 0.88649 0 122.24 491.65 28.28 123.13 491.22 28.75 0.186 0.31 15.42 332.00 160.64 2 3512 2424 1310 8.63 1 1.000 540553722 1 0.159 -133.46 230.32 54.825 270.000 1 -4 -14 7 84.327 7.086 4-0.84956 0.61042-0.06916-0.36002-0.89074 0.92083 0 218.50 105.97 16.00 218.49 106.17 16.21 0.439 0.44 15.31 332.00 156.95 2 3685 1731 1845 4.86 1 1.000 540554744 -1 0.371 -37.19 -155.36 54.825 270.000 1 -4 -14 6 51.411 5.534 4-0.80909 0.55393-0.05107-0.37821-0.92276 0.92201 0 217.38 105.12 30.64 217.45 105.40 30.76 0.435 0.86 15.44 332.00 161.34 2 3679 1554 1841 9.23 1 1.000 540554745 -1 0.368 -38.31 -156.21 54.825 270.000 1 -4 -15 7 56.470 5.742 4-0.86479 0.62579-0.07649-0.38329-0.87602 0.90658 0 221.99 90.50 9.99 221.90 90.66 10.39 0.448 0.34 15.26 332.00 155.15 2 3864 1578 1806 3.12 1 1.000 540555768 -1 0.373 -33.70 -170.83 54.825 270.000 1 -4 -15 6 37.658 4.573 4-0.82700 0.57180-0.05880-0.40096-0.90972 0.90927 0 220.86 89.70 24.38 220.83 89.88 24.61 0.445 0.81 15.38 332.00 159.46 2 3858 1492 1793 7.38 1 1.000 540555769 -1 0.371 -34.84 -171.63 54.825 270.000 1 -4 -15 5-0.23437 1.0088 4-0.78332 0.51088-0.04045-0.42025-0.93891 0.90644 0 221.20 88.44 39.13 220.82 89.07 38.89 0.446 0.20 15.51 332.00 163.89 2 3864 1326 1785 11.67 1 1.000 540555770 -1 0.371 -34.50 -172.89 54.825 270.000 1 -4 -16 7 78.948 6.961 4-0.87940 0.64046-0.08380-0.40640-0.86016 0.89071 0 225.29 74.47 3.86 225.26 74.55 4.23 0.457 0.25 15.21 332.00 153.31 2 4046 1831 1794 1.27 1 1.000 540556792 -1 0.375 -30.40 -186.86 54.825 270.000 1 -4 -16 6 4.20146 2.0141 4-0.84471 0.58909-0.06685-0.42367-0.89509 0.89480 0 224.44 73.57 17.86 224.14 73.74 18.14 0.455 0.45 15.33 332.00 157.51 2 4040 1376 1783 5.44 1 1.000 540556793 -1 0.373 -31.25 -187.76 54.825 270.000 1 -4 -16 5 62.286 6.118 4-0.80564 0.53439-0.04959-0.44134-0.92509 0.89403 0 224.15 72.44 31.80 224.08 72.92 32.15 0.454 0.78 15.45 332.00 161.69 2 4046 1647 1774 9.64 1 1.000 540556794 -1 0.372 -31.55 -188.89 54.825 270.000 1 -4 -17 6 0.97592 0.9935 4-0.86063 0.60377-0.07447-0.44506-0.88021 0.87973 0 228.08 57.83 11.67 227.32 56.91 11.38 0.464 0.36 15.28 332.00 155.65 2 4226 1583 1683 3.41 1 1.000 540557817 -1 0.375 -27.62 -203.50 54.825 270.000 1 -4 -17 5 56.176 5.664 4-0.82630 0.55518-0.05849-0.46308-0.91026 0.87940 0 227.27 55.54 24.63 227.22 56.05 25.09 0.462 0.72 15.39 332.00 159.54 2 4231 1564 1667 7.53 1 1.000 540557818 -1 0.373 -28.43 -205.79 54.825 270.000 1 -4 -17 4 11.268 3.244 4-0.78482 0.49649-0.04105-0.48058-0.93805 0.87586 0 228.67 54.75 38.65 228.17 55.18 38.78 0.466 0.85 15.50 332.00 163.75 2 4248 1381 1670 11.63 1 1.000 540557819 -1 0.375 -27.03 -206.58 54.825 270.000 1 -4 -18 6 3.71258 1.6504 4-0.87821 0.62226-0.08320-0.46832-0.86153 0.86040 0 230.58 39.14 4.38 230.38 39.22 4.23 0.471 0.13 15.22 332.00 153.46 2 4414 1633 1626 1.27 1 1.000 540558841 -1 0.374 -25.11 -222.19 54.825 270.000 1 -4 -18 5 0.33905 0.9775 4-0.84561 0.57426-0.06726-0.48397-0.89430 0.86336 0 230.27 38.41 17.52 230.21 38.34 17.69 0.470 0.01 15.33 332.00 157.40 2 4419 1658 1608 5.31 1 1.000 540558842 -1 0.373 -25.43 -222.92 54.825 270.000 1 -4 -18 4 3.21357 1.5166 4-0.80797 0.52038-0.05060-0.50066-0.92353 0.86190 0 231.24 37.53 31.02 231.11 37.46 31.16 0.472 0.59 15.44 332.00 161.46 2 4435 1450 1598 9.35 1 1.000 540558843 -1 0.375 -24.46 -223.80 54.825 270.000 1 -4 -19 5 14.919 2.883 4-0.86534 0.59455-0.07675-0.50506-0.87546 0.84449 0 232.72 19.67 9.77 232.99 19.68 9.96 0.476 0.33 15.26 332.00 155.08 2 4609 1449 1458 2.99 1 1.000 540559866 -1 0.371 -22.98 -241.66 54.825 270.000 1 -4 -19 4 34.980 4.110 4-0.83116 0.54361-0.06063-0.52205-0.90646 0.84467 0 233.98 18.27 22.89 233.84 18.72 23.17 0.479 0.69 15.37 332.00 159.02 2 4625 1734 1447 6.95 1 1.000 540559867 -1 0.373 -21.72 -243.06 54.825 270.000 1 -4 -19 3 46.773 4.836 4-0.79362 0.49058-0.04463-0.53811-0.93280 0.84085 0 235.66 17.27 35.81 235.74 17.80 36.31 0.483 0.90 15.48 332.00 162.89 2 4650 1778 1441 10.89 1 1.000 540559868 -1 0.376 -20.04 -244.06 54.825 270.000 1 -5 0 11 26.351 4.645 4-0.85225 0.58885-0.07042 0.07010-0.88826 0.99439 0 210.02 302.30 14.96 209.86 302.40 14.93 0.411 0.80 15.30 332.00 156.64 2 2737 834 2152 4.48 1 1.000 541588980 -2 0.370 -45.67 40.97 54.825 270.000 1 -5 0 10 134.341 8.750 4-0.80881 0.52964-0.05096 0.05080-0.92296 0.99868 0 206.82 301.84 30.73 206.73 301.89 30.83 0.402 0.97 15.44 332.00 161.37 2 2687 1354 2166 9.25 1 1.000 541588981 -2 0.364 -48.88 40.52 54.825 270.000 1 -5 -1 11 3.70834 2.2782 4-0.84963 0.58608-0.06919 0.03924-0.89068 0.99643 0 212.76 289.84 15.98 212.75 289.54 15.78 0.419 0.66 15.31 332.00 156.94 2 2746 708 2130 4.73 1 1.000 541590004 -1 0.377 -42.94 28.51 54.825 270.000 1 -5 1 11 107.814 7.803 4-0.85584 0.59270-0.07211 0.10300-0.88489 0.99097 0 206.98 315.50 13.56 207.01 315.39 13.54 0.402 0.86 15.29 332.00 156.22 2 2746 1455 2122 4.06 1 1.000 541590004 1 0.362 -48.71 54.17 54.825 270.000 1 -5 -1 10 12.790 3.707 4-0.80686 0.52797-0.05014 0.01882-0.92428 0.99981 0 209.59 288.71 31.39 209.65 289.02 31.39 0.410 0.86 15.44 332.00 161.57 2 2695 919 2139 9.42 1 1.000 541590005 -1 0.371 -46.10 27.38 54.825 270.000 1 -5 1 10 12.774 3.448 4-0.81238 0.53370-0.05246 0.08316-0.92049 0.99645 0 203.77 314.90 29.51 203.86 314.89 29.74 0.394 0.89 15.43 332.00 161.00 2 2695 1047 2136 8.92 1 1.000 541590005 1 0.356 -51.93 53.57 54.825 270.000 1 -5 -2 11 0.44199 1.5556 4-0.84800 0.58410-0.06843 0.00714-0.89216 0.99739 0 215.76 276.78 16.60 215.71 276.77 16.14 0.427 0.42 15.32 332.00 157.13 2 2771 693 2156 4.84 1 1.000 541591028 -1 0.385 -39.93 15.45 54.825 270.000 1 -5 2 11 180.537 9.946 4-0.86101 0.59783-0.07465 0.13631-0.87984 0.98611 0 204.26 328.73 11.51 204.20 328.54 11.60 0.394 0.91 15.28 332.00 155.60 2 2771 1839 2126 3.48 1 1.000 541591028 1 0.355 -51.44 67.40 54.825 270.000 1 -5 -2 10 335.111 13.989 4-0.80678 0.52755-0.05010-0.01134-0.92433 0.99993 0 212.71 276.18 31.42 212.63 276.24 31.45 0.419 0.95 15.44 332.00 161.58 2 2721 2477 2228 9.44 1 1.000 541591029 -1 0.378 -42.98 14.85 54.825 270.000 1 -5 2 10 251.592 11.582 4-0.81630 0.53705-0.05414 0.11539-0.91771 0.99314 0 201.04 328.05 28.15 201.03 328.05 28.09 0.386 0.97 15.41 332.00 160.60 2 2721 2002 2135 8.43 1 1.000 541591029 1 0.348 -54.66 66.72 54.825 270.000 1 -5 -3 11 60.541 6.252 4-0.84936 0.58590-0.06907-0.02249-0.89092 0.99699 0 218.86 264.23 16.08 218.74 264.06 16.03 0.436 0.76 15.31 332.00 156.97 2 2813 888 2131 4.81 1 1.000 541592052 -1 0.392 -36.84 2.90 54.825 270.000 1 -5 3 11 217.517 10.767 4-0.86711 0.60381-0.07762 0.17008-0.87363 0.97973 0 201.44 342.16 9.04 201.42 341.89 9.06 0.386 0.87 15.26 332.00 154.86 2 2813 1890 2099 2.72 1 1.000 541592052 1 0.347 -54.25 80.83 54.825 270.000 1 -5 -3 10 45.406 5.565 4-0.80790 0.52825-0.05057-0.04147-0.92357 0.99913 0 215.95 263.51 31.04 215.68 263.52 31.05 0.428 0.94 15.44 332.00 161.46 2 2763 909 2206 9.31 1 1.000 541592053 -1 0.386 -39.75 2.18 54.825 270.000 1 -5 3 10 144.691 8.731 4-0.82329 0.54428-0.05715 0.14916-0.91256 0.98834 0 198.21 341.48 25.70 198.21 341.42 25.84 0.378 0.98 15.39 332.00 159.86 2 2763 1696 2092 7.75 1 1.000 541592053 1 0.340 -57.48 80.15 54.825 270.000 1 -5 -4 11 4.10802 2.3611 4-0.85077 0.58767-0.06972-0.05258-0.88963 0.99564 0 221.77 251.43 15.54 221.85 251.36 15.47 0.445 0.69 15.31 332.00 156.81 2 2870 916 2073 4.64 1 1.000 541593076 -1 0.398 -33.92 -9.90 54.825 270.000 1 -5 4 11 37.474 4.475 4-0.87526 0.61182-0.08170 0.20469-0.86485 0.97140 0 198.90 355.77 5.64 198.62 355.49 5.87 0.379 0.92 15.23 332.00 153.84 2 2870 1181 1979 1.76 1 1.000 541593076 1 0.339 -56.79 94.44 54.825 270.000 1 -5 -4 10 42.393 5.870 4-0.81005 0.53133-0.05148-0.07115-0.92210 0.99742 0 218.54 250.69 30.31 218.81 250.81 30.20 0.436 0.95 15.43 332.00 161.24 2 2821 828 2068 9.06 1 1.000 541593077 -1 0.391 -37.16 -10.64 54.825 270.000 1 -5 4 10 102.503 7.232 4-0.83152 0.55237-0.06079 0.18339-0.90616 0.98206 0 195.50 355.11 22.75 195.38 355.04 22.96 0.370 0.98 15.37 332.00 158.98 2 2821 1539 1994 6.89 1 1.000 541593077 1 0.332 -60.20 93.78 54.825 270.000 1 -5 4 9 32.765 4.743 4-0.77928 0.48423-0.03884 0.16090-0.94120 0.98622 0 193.30 354.27 40.43 193.31 354.48 40.43 0.364 0.97 15.52 332.00 164.28 2 2789 1114 1979 12.13 1 1.000 541593078 1 0.327 -62.39 92.94 54.825 270.000 1 -5 -5 11 40.186 5.866 4-0.85329 0.58988-0.07091-0.08194-0.88729 0.99333 0 225.12 238.80 14.56 225.03 238.64 14.49 0.455 0.75 15.30 332.00 156.52 2 2942 1080 2058 4.35 1 1.000 541594100 -1 0.405 -30.58 -22.53 54.825 270.000 1 -5 -5 10 31.461 5.320 4-0.81409 0.53537-0.05319-0.09975-0.91928 0.99488 0 221.80 238.13 28.92 222.01 238.09 28.94 0.445 0.91 15.42 332.00 160.83 2 2895 763 2089 8.68 1 1.000 541594101 -1 0.398 -33.89 -23.20 54.825 270.000 1 -5 5 10 25.503 4.308 4-0.84088 0.56129-0.06510 0.21844-0.89841 0.97404 0 192.75 369.10 19.30 192.52 368.95 19.35 0.363 0.98 15.34 332.00 157.94 2 2895 1143 1976 5.81 1 1.000 541594101 1 0.323 -62.94 107.78 54.825 270.000 1 -5 5 9 184.834 9.563 4-0.78962 0.49450-0.04297 0.19586-0.93523 0.98036 0 190.49 368.30 37.10 190.44 368.41 37.19 0.357 0.99 15.49 332.00 163.28 2 2863 2005 1992 11.16 1 1.000 541594102 1 0.319 -65.20 106.97 54.825 270.000 1 -5 -6 11 27.162 4.799 4-0.85680 0.59285-0.07263-0.11125-0.88395 0.99001 0 228.68 225.92 13.19 228.29 225.88 13.12 0.465 0.69 15.29 332.00 156.11 2 3027 800 2092 3.93 1 1.000 541595124 -1 0.412 -27.02 -35.41 54.825 270.000 1 -5 -6 10 25.200 4.991 4-0.81875 0.53979-0.05519-0.12856-0.91593 0.99143 0 225.18 225.29 27.30 225.29 225.31 27.28 0.455 0.95 15.41 332.00 160.34 2 2981 1013 2082 8.18 1 1.000 541595125 -1 0.405 -30.52 -36.04 54.825 270.000 1 -5 6 10 1.47514 1.5449 4-0.85205 0.57297-0.07032 0.25448-0.88846 0.96381 0 189.45 383.39 15.04 189.59 383.23 15.01 0.353 0.50 15.31 332.00 156.66 2 2981 1284 1925 4.50 1 1.000 541595125 1 0.313 -66.25 122.06 54.825 270.000 1 -5 6 9 0.63265 1.2703 4-0.80220 0.50704-0.04816 0.23207-0.92737 0.97269 0 187.59 382.79 32.96 187.50 382.69 33.22 0.349 0.23 15.45 332.00 162.04 2 2951 1312 1919 9.97 1 1.000 541595126 1 0.310 -68.10 121.46 54.825 270.000 1 -5 -7 11 127.590 9.197 4-0.86137 0.59799-0.07483-0.13939-0.87948 0.98564 0 231.76 213.12 11.37 231.64 213.01 11.35 0.474 0.66 15.27 332.00 155.56 2 3125 1470 2066 3.41 1 1.000 541596148 -1 0.418 -23.94 -48.21 54.825 270.000 1 -5 -7 10 92.067 7.794 4-0.82452 0.54550-0.05771-0.15661-0.91162 0.98712 0 228.56 212.46 25.27 228.64 212.45 25.24 0.465 0.92 15.39 332.00 159.73 2 3081 1322 2070 7.57 1 1.000 541596149 -1 0.411 -27.14 -48.87 54.825 270.000 1 -5 7 10 236.990 10.547 4-0.86546 0.58616-0.07682 0.29154-0.87533 0.95102 0 186.63 398.09 9.71 186.53 397.90 9.85 0.346 0.98 15.26 332.00 155.06 2 3081 2677 1868 2.95 1 1.000 541596149 1 0.304 -69.07 136.76 54.825 270.000 1 -5 -7 9-0.25252 1.1472 4-0.78230 0.48555-0.04004-0.17589-0.93950 0.98377 0 227.30 211.31 39.46 226.57 211.83 39.30 0.462 0.05 15.51 332.00 163.99 2 3051 928 2067 11.79 1 1.000 541596150 -1 0.408 -28.39 -50.01 54.825 270.000 1 $$ #!,,>3Op.2400 ',9*52-;7'",-*%,. 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5?0.<< 3<.63 0.947 0.07 15.5? 332.00 162.98 2 6?7? ;26 11<6 10.1; 1 1.000 5468482<2 1 0.543 ;8.53 ?71.20 54.825 270.000 1 -10 -1; 16-0.=8017 1(71:5 4-0.87911 0.26224-0.07403-0.06>67-0.86032 0.84816 0 383.20 699.?< ;.8? 398.1< 698.09 ;.:8 0.908-0.:> 15.21 332.00 15:.=0 2 6?<7 <=2 17?3 3.<2 1 1.000 546849343 -1 0.675 125.70 .6>.?0 54.825 270.000 1 -10 -1; 15 0-540<< 1,7?65 4-0.84==4 0.3:>44-0.07310-0.3?<44-0.8;3=3 0.8606< 0 42?.?3 089.9: 0=.>: 42?.5> 08:.?? 0=.?1 1.125 0.30 15.37 332.00 157.5= 2 6?3< 1?35 17?1 5.11 1 1.000 546849344 -1 0.778 17<.83 28.60 54.825 270.000 1 -10 -1; 16 0.6::<6 0.=8?4 4-0.83;0: 0.18791-0.06=<0-0.06678-0.9195= 0.9<5>: 0 397.52 699.75 27.47 398.45 69:.89 27.<5 0.907-0.5= 15.4? 332.00 161.;1 2 6?33 1082 17<; 9.68 1 1.000 54684937= -1 0.67< 121.82 .6=.;; 54.825 270.000 1 -10 -1; 15-0.><7<0 1.8?63 4-0.80>75 0.17776-0.05508-0.09336-0.9246< 0.854?2 0 428.06 088.:< 2;.45 42:.4; 088.7; 2;.6: 1.11< 0.17 15.42 332.00 160.38 2 6?=0 8;2 177? 9.=2 1 1.000 546849384 -1 0.700 173.=7 2;.8? 54.825 270.000 1 -10 -1; 12-3.62356 2.0?=< 4-0.80046 0.13310-0.04<=1-0.10047-0.92076 0.8;581 0 398.31 695.39 33.76 398.65 695.56 33.4? 0.933 0.48 15.4: 332.00 160.3> 2 6?<3 8=6 17<4 9.>5 1 1.000 546849387 -1 0.675 15;.<1 .76.36 54.825 270.000 1 -10 -<9 1= 2.7614? 1.68=69 4-0.7878; 0.044::-0.0;;?8 0.01234-0.93439 0.84>=5 0 395.<= 61:.0= 3:.:? 394.;= 61:.40 3;.72 0.97>-0.05 15.57 332.00 164.=> 2 6042 1:5: 17=0 12.1> 1 1.000 54684?264 1 0.622 17:.1? ?=;.20 54.825 270.000 1 -10 -<8 16-4.=7;7= 3.>321 4-0.85801 0.20?;3-0.07320 0.265;7-0.882;8 0.91041 0 451.10 0<5.78 12.67 451.77 0<:.88 12.29 1.10<-0.73 15.28 332.00 155.95 2 6110 1>46 1751 3.69 1 1.000 54684>207 1 0.62? 195.40 184.27 54.825 270.000 1 -10 -18 15 4.5570? 2/0=>5 4-0.80<>1 0.2?20>-0.06382-0.2832;-0.86=<4 0.8:652 0 43<.09 059.=: 4.<2 43<.72 059.26 #=.0; 1.163 0.49 15.23 332.00 15:.<8 2 6148 1?9< 17<3 0.53 1 1.000 54684>200 -1 0.7?1 1;3.=8 ??.0: 54.825 270.000 1 -10 -<8 1;-0.70>7< 1.7=77 4-0.83360 0.1;503-0.048?5 0.07>?>-0.9?04= 0.8:08= 0 42:.5: 0<5.>; 21.44 42:.64 0<4.:0 21.70 1.11< 0.3: 15.54 332.00 162.16 2 615: 1?47 1750 ?.;5 1 1.000 54684>202 1 0.6=6 193.29 183.=0 54.825 270.000 1 -10 -<8 13 #28(2<< #7(063 4-0.7=4;4 0.1?510-0.0:60< 0.0490>-0.84:?0 0.906;= 0 392.6< 6>?.;2 !6.04 392.23 6><.1; !1.2: 0.93? 0.== 15.52 332.00 169.36 2 61:4 718 1072 17.26 1 1.000 54684>202 1 0.640 10<.9: ??3.>0 54.825 270.000 1 -10 -<8 13 28+018 5 410 4-0.70:<5 0.0?926-0.03>=3 0.06;<;-0.8=2>6 0.9<82; 0 420.=3 0<3.9? 7:.0= 42<.>9 0<0.44 7:.<3 1.122-0.6< 15.56 332.00 16;.<0 2 6025 10=6 174> 11.?7 1 1.000 54684>202 1 0.6:1 1:7.62 182.1> 54.825 270.000 1 -10 -<9 17 9-26>?2 2)7174 4-0.8<269 0.237>2-0.0:556 0.06<9:-0.9<37< 0.87<51 0 39>.64 6?2.<5 #9.>5 39?.=: 6?9.8; #9.0: 0.95> 0.32 15.4: 332.00 165.77 2 60:0 13:4 111: ;.4< 1 1.000 54684?222 1 0.634 137.76 ?>1.69 54.825 270.000 1 -10 -<9 15 "28,589 7!855 4-0.85279 0.3=133-0.07369 0.04:0>-0.8451= 0.9>20? 0 42>.<< 0=4.0? 1<.55 420.60 0=5.70 1<.?4 1.138-0.:2 15.5= 332.00 16<.3= 2 6041 10=3 14=; <.>2 1 1.000 54684?22< 1 0.6=9 1:5.== 190.62 54.825 270.000 1 -10 -<9 15 "2:,1:1 5.:85 4-0.7>4:8 0.3715<-0.04116 0.04?4>-0.8:3>2 0.8424> 0 392.2: 6?;.3> 02.56 39>.:1 6?4.45 02.72 0.944-0.72 15.4? 332.00 16=.6> 2 6046 1110 1083 13.60 1 1.000 54684?224 1 0.644 136.54 ?>>.?5 54.825 270.000 1 -10 -<9 15-<.7?0;2 1,8<>41 4-0.7;2:1 0.15542-0.05;93 0.0303<-0.91383 0.85:76 0 45:.5< 0=4.1? 22.45 45:.26 0=4.26 22.?? 1.121 0.06 15.36 332.00 159.<6 2 607< 1161 153; 1>.=: 1 1.000 54684?224 1 0.7;9 1:0.75 19>.;6 54.825 270.000 1 -10 -19 13 5.6:610 1.6329 4-0.76;13 0.174>5-0.03;;7-0.14676-0.97=:9 0.843=; 0 388.;2 662.6? 59.0: 389.45 660.28 59.47 0.939-0.05 15.54 332.00 165.06 2 60>1 94> 1367 13.00 1 1.000 54684?23< -1 0.677 113.42 .80.7> 54.825 270.000 1 -10 -<> 18-4.=?5:< 2.6;69 4-0.86421 0.2;<70-0.0850> 0.03554-0.86373 0.92505 0 394.<2 765.;2 8.6? 397.:8 766.44 8.70 0.950-0.60 15.3; 332.00 155.>> 2 59=; 1382 10=4 3.<1 1 1.000 546848205 1 0.62= 141.13 -#1=.83 54.825 270.000 1 -10 -0 16 0.9:239 1.2?6> 4-0.85565 0.2:34:-0.071?1-0.12761-0.89<8; 0.8;=05 0 47>.52 1<1.3< 13.5: 479.86 1<>.:5 13.74 1.171 0.25 15.29 332.00 156.21 2 599< 6?3 1617 4.04 1 1.000 5468522== -1 0.795 18;.62 -<6?.63 54.825 270.000 1 -10 0 1:-2.333<; 1.706> 4-0.86683 0.2<;61-0.076:= 0.36=5<-0.87544 0.90908 0 3?>.4; 75<.>6 9.1; 3?9.2; 75<.6; 9.:0 0.861-0.03 15.26 332.00 154.8? 2 5994 113; 1544 2.00 1 1.000 5468522<7 1 0.64; 1:;.5: --13.75 54.825 270.000 1 -10 -0 15 9.09263 3.:;58 4-0.835>> 0.1>45?-0.06228-0.1447=-0.900;2 0.9>2>2 0 479.01 1<0.01 21.;6 479.>7 1<2.3> 21.65 1.16: 0.4: 15.36 332.00 158.22 2 59:? 901 1610 6.51 1 1.000 5468522<4 -1 0.796 184.=2 -<6>.01 54.825 270.000 1 -10 0 11-5.397:9 1.3636 4-0.8455? 0.08577-0.06?:6 0.0;7<5-0.89<12 0.93;76 0 3??.02 75=.72 19.55 3?>.?0 75?.;4 19.85 0.863-0.14 15.31 332.00 157.3: 2 594? 1037 1511 5.75 1 1.000 5468522<0 1 0.651 1:5.32 --02.19 54.825 270.000 1 -10 -0 10 6.342<9 2.?769 4-0.783?7 0.06807-0.05>93-0.1;:98-0.90=12 0.8?:52 0 478.77 1<1.;0 2?.97 47:.4? 1<1.08 2>.:1 1.19? 0.26 15.4? 332.00 163.7< 2 5;5: 907 1615 8.0: 1 1.000 5468522<1 -1 0.797 183.1> -<74.97 54.825 270.000 1 -10 1 13 7.0?5;< 1.=055 4-0.72860 0.3608=-0.0>24: 0.09052-0.8333: 0.83152 0 3?4.9; 73<.4> &0.00 3?6.?= 733.07 &0.?? 0.9>8 0.12 15.48 332.00 16>.22 2 5;?3 1049 1284 14.7: 1 1.000 546853146 1 0.64? 1:7.25 --3?.<= 54.825 270.000 1 -10 -0 18-#1?)73? 3 420 4-0.78033 0.3=23:-0.0;0?4-0.1:53:-0.92?32 0.9?222 0 440.1? 23=.05 "1.49 441.47 23=.?0 "1.16 1.001 0.75 15.43 332.00 164.59 2 5;80 1>1< 11;1 12.7? 1 1.000 5468521:= -1 0.79> 183.=6 -<61.5< 54.825 270.000 1 -10 0 16-3.219<7 1.7484 4-0.81<0: 0.06;3?-0.046;2 0.08021-0.93036 0.88844 0 46>.6; 4:1.=< 3;.6< 461.00 4:>.46 3;.;3 0.9>7-0.10 15.5> 332.00 163.;= 2 5;83 10=? 12>6 ?.4< 1 1.000 5468521:; 1 0.655 1:6.9: --0=.;1 54.825 270.000 1 -10 0 11 4.>8527 2.?:74 4-0.7>646 0.04324-0.073>4 0.7114:-0.8;02: 0.85083 0 47:.65 4:1.38 05.54 479.;4 4:0.74 05.71 1.073-0.7= 15.5< 332.00 16=.7; 2 5;73 10:: 126: 13.6? 1 1.000 5468521:4 1 0.651 1:0.>< --16.<7 54.825 270.000 1 -10 -1 1> $22%38? #4':1? 4-0.852?> 0.39?26-0.09>25-0.61:91-0.853:4 0.914;= 0 45:.2? 23=.=4 !1.6; 45=.46 23=.:: !1.6? 1.0?? 0.1? 15.58 332.00 16<.>4 2 596: 1081 1196 ?.83 1 1.000 5468531<7 -1 0.7:2 180.5? -<77.62 54.825 270.000 1 -10 -1 1= %1;";7> 5+<39 4-0.7=547 0.19088-0.07:?:-0.61?02-0.89757 0.97;57 0 459.>> 23?.03 1:.2; 459.27 23?.>? 1:.84 1.009 0.1; 15.3= 332.00 154.1= 2 59<4 66> 1616 1<.0= 1 1.000 5468531?> -1 0.7:> 184.?> -<75.50 54.825 270.000 1 -10 2 1> '19!=47 #3*12? 4-0.79?;< 0.38411-0.04060 0.4;6<5-0.92?8= 0.9440> 0 3?2.9? 4:5.51 37.26 3?3.2= 4:5.58 37.4= 0.932 0.28 15.51 332.00 163.33 2 5893 11:9 159> 11.38 1 1.000 54685<191 1 0.6:: 1:=.2> --40.=: 54.825 270.000 1 -10 -1 1; 6.9>652 2.1399 4-0.8>8<8 0.2=4?7-0.08>;3-0.62=?<-0.9=1;? 0.8402= 0 442.1> 216.>= #6.44 444.32 216.68 #6.88 1.3;5-0.41 15.25 332.00 15=.4: 2 595? 107> 16>6 3.64 1 1.000 54685?006 -1 0.7;3 187.2> -<1>.>6 54.825 270.000 1 -10 1 13- 2>"3=9 #6(861 4-0.80285 0.15>5?-0.07?17 0.496=6-0.9?:44 0.9=243 0 3?1.55 4;2.64 27.17 3?2.14 4;3.77 27.6: 0.937-0.72 15.21 332.00 15;.<; 2 58<0 8;> 1589 1.21 1 1.000 54685?00: 1 0.6;3 1:0.65 --5=.39 54.825 270.000 1 -10 -1 12 $1=*;45 4/=25 4-0.84536 0.1174;-0.06>24-0.637=2-0.89?:1 0.8<:4> 0 446.90 210.:; 19.4> 446.>3 210.68 18.29 1.02= 0.42 15.31 332.00 157.40 2 58?; 1>41 1648 5.51 1 1.000 54685?00; -1 0.7:< 17=.21 -<29.;: 54.825 270.000 1 -10 1 12-2.:?>67 2.4205 4-0.78?== 0.0;200-0.07=9< 0.55823-0.93018 0.8=7>< 0 3?:.>0 4;7.49 34.58 3?=.;> 4;0.>8 34.=: 0.920-0.70 15.47 332.00 163.<6 2 5892 1185 1531 11.=2 1 1.000 54685?035 1 0.6;7 15>.10 --52.14 54.825 270.000 1 -10 -0 14-"27%3>> 4,=3< 4-0.7?356 0.22?76-0.09647-0.62820-0.873=? 0.8:1;0 0 436.:5 #98.64 !8.07 437.7> #99.33 !8.01 1.3:: 0.57 15.26 332.00 151.;? 2 5>7? 1076 1665 19.<2 1 1.000 54685>017 -1 0.7;2 2>2.55 - %34.:6 17.:6 0.:;5 0.52 15.23 332.00 156.22 2 5>;2 843 1536 1:.02 1 1.000 54685>015 1 0.651 2<6.4: --82.09 54.825 270.000 1 -10 -1 10-2.55813 1/71>5 4-0.75<4> 0.03064-0.02645-0.66330-0.9:6<; 0.8=455 0 43>.04 #88.6: %0.80 43>.=5 #87.07 %1.5: 1.3=0-0.33 15.44 332.00 167.43 2 591> 1>48 17=.=0 -<>1.?> 54.825 270.000 1 -10 1 10-*11)554 "3"355 4-0.7?844 0.03270-0.0659> 0.6=212-0.8:317 0.831;6 0 41;.=0 %=2.67 06.5? 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MODEL :PLATFORM USER :xray SAMPLE :kla00 SETNAME:kla0040 RUN : 2 SAMPNUM: 40 TITLE :kla0040 TITLE :kla0040 TITLE : TITLE : TITLE : TITLE : TITLE : TITLE : NCOUNTS: 7418713 0 NOVERFL: 43 MINIMUM: 0 MAXIMUM: 1016 NONTIME: 0 NLATE : 0 FILENAM:kla00402.514 CREATED:04/26/11 03:44:01 CUMULAT: 30.0581245 ELAPSDR: 15.0000000 ELAPSDA: 15.0203333 OSCILLA: 0 NSTEPS : 1 RANGE : 0.3000000 START : 305.8999939 INCREME: 0.3000183 NUMBER : 514 NFRAMES: 606 ANGLES : 332.0000000 305.8999939 180.0000000 54.8250008 NOVER64: 0 0 0 NPIXELB: 1 NROWS : 512 NCOLS : 512 WORDORD: 0 LONGORD: 0 TARGET :MO SOURCEK: 50.0000000 SOURCEM: 40.0000000 FILTER :Parallel,graphite CELL : 46.4887047 9.4740324 23.1597385 90.0000000 90.8736420 CELL : 90.0000000 MATRIX : 0.255374E-04 -0.0386183 0.0401854 -0.0214289 0.863751E-02 MATRIX : 0.788077E-03 -0.190161E-02 -0.0978528 -0.0157899 LOWTEMP: 1 0 -42 ZOOM : 0.5000000 0.5000000 1.0000000 CENTER : 255.6959991 261.3290100 DISTANC: 5.0130000 TRAILER: -1 COMPRES:NONE LINEAR : 1.0000000 0.0000000 PHD : 0.0000000 0.0000000 PREAMP : 1.0000000 CORRECT:4075L150 WARPFIL:LINEAR WAVELEN: 0.7107300 0.7093000 0.7135900 MAXXY : 188.0000000 386.0000000 AXIS : 2 ENDING : 332.0000000 306.2000122 180.0000000 54.8250008 DETPAR : 0.5718666 0.0474345 0.0581005 0.1727896 0.5759760 DETPAR : 0.1018414 LUT :$DEFAULT DISPLIM: 0.0000000 0.0000000 PROGRAM:SMART V5.632 ROTATE : 0 BITMASK:$NULL OCTMASK: 15 30 15 481 497 993OCTMASK: 497 481 ESDCELL: 0.960806E-02 0.186334E-02 0.573883E-02 0.0219731 0.0104267 ESDCELL: 0.0111681 DETTYPE:CCD-LDI-APEX1 83.660004 0.0 0.000000 0.254000 0.157000 NEXP : 2 1528 32 0 0 CCDPARM: 24.0370007 10.6999998 175.0000000 1528.0000000 65535.0000000 CHEM :C$8H52N6BFe3CoI MORPH :plate CCOLOR :green CSIZE :0.186|0.154|0.042|?|-73 DNSMET :? DARK :C:\Frames\ccd_1k\dk30._dk AUTORNG: 1.0000000 4.6904688 1.0000000 0.0000000 65535.0000000 ZEROADJ: 0.0000000 -0.0236066 0.0000000 -0.0274455 XTRANS : 0.0000000 0.0000000 0.0000000 HKL&XY : 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AXES2 : 0.0000000 0.0000000 0.0000000 0.0000000 ENDING2: 0.0000000 0.0000000 0.0000000 0.0000000 .........................................................................................................................................................................................................................................."4               !                    9                                          2                 !                                             !                                       -'                                                                  ""                                 "  "!                              !                              '. !                          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2.88 3.56 27 9 12 3.89 3.32 27 9 13 -2.66 2.02 27 9 14 -3.55 1.88 27 9 15 -4.66 1.89 27 9 16 3.14 2.09 -28 0 23 1.29 1.43 -28 0 22 12.84 2.81 -28 0 21 -2.84 1.24 -28 0 20 12.35 3.40 -28 0 19 0.49 1.18 -28 0 18 2.85 1.81 -28 0 17 -0.96 0.95 -28 0 16 28.49 4.86 -28 0 15 -0.32 1.03 28 0 2 42.28 5.10 28 0 3 0.36 1.39 28 0 4 20.49 3.73 28 0 5 1.16 1.24 28 0 6 31.53 4.65 28 0 7 0.09 1.21 28 0 8 48.53 5.67 28 0 9 0.70 1.55 28 0 10 111.55 9.03 28 0 11 1.41 1.66 28 0 12 30.01 5.80 28 0 13 0.74 1.59 28 0 14 10.30 3.92 28 0 15 0.73 1.50 28 0 16 19.94 5.46 28 0 17 -1.56 1.47 28 0 18 47.07 8.31 28 0 19 0.37 2.15 28 0 20 1.62 3.00 28 0 21 -0.53 1.98 28 0 22 4.52 2.19 28 0 23 0.06 1.61 28 0 24 3.04 1.88 28 0 25 0.36 1.66 28 0 26 0.61 1.76 28 0 27 5.62 4.46 -28 -2 27 13.21 2.68 -28 -2 26 3.41 1.87 -28 -2 25 -0.99 1.76 -28 -2 24 1.00 1.59 -28 -2 23 22.36 5.17 -28 -2 22 5.03 2.11 -28 -2 21 14.11 4.19 -28 -2 20 10.40 3.64 28 -2 -3 66.61 3.17 28 -2 -2 109.89 4.22 28 -2 -1 8.63 1.31 28 -2 0 51.20 3.24 28 -2 1 0.94 0.47 28 -2 2 3.67 1.00 28 -2 3 24.25 2.68 28 -2 4 14.58 2.62 28 -2 5 5.00 1.73 28 -2 6 11.21 2.68 28 2 6 7.10 3.30 28 -2 7 11.36 2.69 28 2 7 13.91 4.23 28 -2 8 4.47 2.04 28 2 8 3.46 2.43 28 -2 9 1.32 1.58 28 2 9 2.52 2.14 28 -2 10 3.42 1.76 28 2 10 1.58 2.10 28 -2 11 8.86 3.13 28 2 11 11.46 4.06 28 -2 12 19.55 4.97 28 2 12 21.33 5.56 28 -2 13 6.95 2.89 28 2 13 7.53 3.51 28 -2 14 0.67 1.75 28 2 14 3.23 2.99 28 -2 15 0.07 1.38 28 2 15 -0.10 1.93 28 -2 16 1.76 2.05 28 2 16 -0.98 1.25 28 -2 17 2.16 1.84 28 2 17 2.78 2.46 28 -2 18 0.10 1.52 28 2 18 0.60 1.96 28 -2 19 1.34 1.65 28 2 19 0.19 1.82 28 -2 20 18.89 5.32 28 2 20 30.32 7.88 28 -2 21 19.46 5.82 28 2 21 19.27 5.99 28 -2 22 9.36 3.35 28 2 22 5.94 3.33 28 -2 23 2.33 2.04 28 2 23 4.96 1.61 28 -2 24 -0.55 1.58 28 2 24 1.72 1.65 28 -2 25 1.42 1.92 28 2 25 0.58 1.76 28 -2 26 3.57 1.82 28 2 26 1.57 2.60 28 -2 27 1.86 1.94 28 -4 5 5.20 1.16 28 -4 6 46.16 4.01 28 -4 8 22.66 3.60 28 4 8 26.83 6.79 28 -4 9 4.45 1.55 28 4 9 3.40 3.60 28 -4 10 22.03 4.05 28 4 10 18.75 5.73 28 -4 11 27.61 4.69 28 4 11 22.96 6.22 28 -4 12 13.40 3.86 28 4 12 14.91 5.03 28 -4 13 6.52 2.34 28 4 13 3.43 3.22 28 -4 14 4.65 2.18 28 4 14 4.88 3.67 28 -4 15 5.08 1.98 28 4 15 0.48 2.15 28 -4 16 9.35 3.68 28 4 16 7.60 4.32 28 -4 17 18.97 4.83 28 4 17 18.70 5.72 28 -4 18 4.18 1.92 28 4 18 0.28 2.64 28 -4 19 -1.01 1.36 28 4 19 0.14 2.16 28 -4 20 13.46 3.70 28 4 20 7.50 3.29 28 -4 21 13.06 4.37 28 4 21 11.31 3.21 28 -4 22 13.88 3.75 28 4 22 26.70 7.04 28 -4 23 5.86 2.07 28 4 23 7.83 2.72 28 -4 24 4.12 1.76 28 4 24 5.24 2.01 28 -4 25 5.63 2.09 28 4 25 3.94 1.91 28 6 10 -2.11 1.99 28 6 11 1.59 2.06 28 6 12 13.49 5.22 28 6 13 37.13 7.88 28 6 14 0.94 1.30 28 6 15 -0.44 1.48 28 -6 16 37.06 6.12 28 6 16 42.94 8.63 28 -6 17 2.27 1.44 28 6 17 1.76 1.42 28 -6 18 31.92 6.06 28 6 18 30.15 7.49 28 -6 19 -1.97 1.63 28 6 19 0.48 1.66 28 -6 20 0.49 1.73 28 6 20 0.11 1.66 28 -6 21 -3.53 1.83 28 6 21 3.38 1.96 28 -6 22 0.16 1.88 28 6 22 -0.86 1.84 28 -6 23 1.65 2.01 28 6 23 1.22 1.97 28 8 11 10.50 5.52 28 8 12 2.66 2.66 28 8 13 3.67 3.86 28 8 14 4.57 2.96 28 8 15 -0.39 1.72 28 8 16 -2.33 1.78 28 8 17 10.35 2.91 28 8 18 2.05 2.48 28 8 19 0.40 2.00 28 10 10 5.26 4.54 28 10 11 7.84 3.90 28 10 12 -0.54 2.10 -29 -1 26 -3.54 1.85 -29 -1 25 14.52 3.12 -29 -1 24 -1.52 1.61 -29 -1 23 -0.29 1.51 -29 -1 22 18.87 4.61 -29 -1 21 39.94 6.71 -29 -1 20 19.96 4.80 -29 -1 19 9.67 3.39 -29 -1 18 -0.56 1.22 -29 1 17 20.29 3.70 -29 1 16 1.98 0.99 -29 1 15 13.82 2.82 29 -1 0 3.17 1.56 29 -1 1 10.89 2.26 29 -1 2 121.86 6.74 29 -1 3 28.06 3.71 29 -1 4 138.90 7.83 29 1 4 145.85 9.85 29 -1 5 13.90 3.05 29 1 5 10.74 3.45 29 -1 6 17.22 3.49 29 1 6 17.08 4.10 29 -1 7 21.49 4.07 29 1 7 23.04 4.64 29 -1 8 47.99 5.38 29 1 8 44.25 6.24 29 -1 9 -0.86 1.01 29 1 9 0.95 1.87 29 -1 10 -0.23 0.98 29 1 10 1.28 1.76 29 -1 11 1.72 1.45 29 1 11 0.16 1.48 29 -1 12 2.32 1.91 29 1 12 0.97 1.84 29 -1 13 8.24 3.29 29 1 13 12.05 4.30 29 -1 14 12.36 4.10 29 1 14 8.42 4.10 29 -1 15 5.76 3.10 29 1 15 0.85 1.95 29 -1 16 -1.28 1.61 29 1 16 1.15 1.54 29 -1 17 32.86 7.05 29 1 17 32.04 7.18 29 -1 18 4.22 3.00 29 1 18 4.92 3.14 29 -1 19 1.50 2.09 29 1 19 2.85 2.58 29 -1 20 0.67 2.21 29 1 20 0.95 2.37 29 -1 21 1.81 1.75 29 1 21 -0.09 2.40 29 -1 22 12.66 4.33 29 1 22 19.56 6.18 29 -1 23 6.89 2.24 29 1 23 9.47 3.36 29 -1 24 1.76 1.84 29 1 24 1.18 1.61 29 -1 25 2.92 1.73 29 1 25 5.80 1.74 29 -1 26 1.97 2.00 29 1 26 2.07 1.83 29 -1 27 9.18 2.35 29 1 27 3.84 2.23 29 -3 2 2.92 1.23 29 -3 3 7.58 1.59 29 -3 4 7.31 1.72 29 -3 5 16.74 2.79 29 -3 6 28.11 3.26 29 -3 7 3.33 1.58 29 3 7 0.16 2.73 29 -3 8 81.64 6.48 29 3 8 75.22 8.67 29 -3 9 54.12 5.38 29 3 9 63.03 8.49 29 -3 10 7 11.60 4.45 47 3 8 1.51 2.05 47 3 9 5.76 3.17 47 3 10 2.23 1.87 47 3 11 3.20 1.47 47 3 12 17.64 4.53 47 3 13 1.67 1.73 47 3 14 8.12 2.71 47 3 15 0.80 1.78 47 3 16 -0.15 1.78 47 3 17 -2.68 1.88 47 3 18 -1.58 1.92 47 5 6 -0.15 3.77 47 5 7 -4.41 2.36 47 5 8 -0.67 2.13 47 5 9 -1.44 1.58 47 5 10 -1.09 1.67 47 5 11 2.46 1.62 47 5 12 -0.21 1.70 47 5 13 3.96 2.55 47 5 14 1.77 1.89 47 5 15 -0.69 2.04 47 7 8 9.58 4.70 47 7 9 5.91 4.35 47 7 10 0.06 2.48 48 0 12 -0.41 1.44 48 0 13 -0.60 1.53 48 0 14 -1.81 1.58 48 0 15 -0.40 1.64 48 0 16 21.17 4.82 48 0 17 -2.99 1.83 48 0 18 2.81 1.91 48 0 19 -1.37 2.01 48 2 3 17.93 5.73 48 2 4 4.87 2.56 48 2 5 1.38 2.31 48 2 6 -0.62 1.44 48 2 7 1.74 1.68 48 2 8 1.46 1.69 48 2 9 3.59 1.44 48 2 10 1.54 1.58 48 2 11 -1.59 1.54 48 2 12 -2.15 1.54 48 2 13 4.21 1.67 48 2 14 -1.56 1.62 48 2 15 -1.42 1.91 48 2 16 1.59 1.75 48 2 17 2.82 1.84 48 2 18 4.02 2.26 48 4 5 11.73 6.33 48 4 6 2.75 3.50 48 4 7 0.09 2.21 48 4 8 4.08 2.67 48 4 9 3.50 2.25 48 4 10 1.89 1.80 48 4 11 1.63 1.64 48 4 12 4.30 2.51 48 4 13 -1.15 2.33 48 4 14 1.88 1.83 48 4 15 2.64 1.95 48 4 16 4.87 1.94 48 6 7 1.23 3.65 48 6 8 -0.78 2.44 48 6 9 2.31 2.27 48 6 10 -0.39 2.03 48 6 11 -3.14 3.40 48 6 12 -0.16 2.25 49 1 7 0.80 1.37 49 1 8 17.60 3.88 49 1 9 -0.65 1.42 49 1 10 26.03 5.87 49 1 11 8.49 2.63 49 1 12 -2.34 1.53 49 1 13 2.39 1.65 49 1 14 0.53 1.78 49 1 15 8.17 2.39 49 1 16 7.25 1.80 49 1 17 2.63 1.89 49 1 18 5.59 2.21 49 3 4 7.00 4.26 49 3 5 0.18 2.38 49 3 6 2.33 2.58 49 3 7 -0.19 1.80 49 3 8 4.99 2.34 49 3 9 6.48 2.38 49 3 10 3.23 1.77 49 3 11 -2.05 1.58 49 3 12 33.19 7.36 49 3 13 4.32 1.83 49 3 14 2.77 1.96 49 3 15 3.22 2.06 49 3 16 -1.46 1.93 49 3 17 -0.75 2.06 49 5 6 7.16 4.56 49 5 7 -0.03 2.79 49 5 8 -0.27 1.78 49 5 9 -1.18 1.82 49 5 10 -0.70 1.76 49 5 11 5.67 2.20 49 5 12 1.04 2.08 49 5 13 0.13 1.98 49 5 14 1.94 1.99 49 7 7 9.43 5.22 50 2 2 2.91 2.75 50 2 3 1.80 3.20 50 2 4 0.68 1.54 50 2 5 9.11 3.82 50 2 6 2.25 1.61 50 2 7 16.01 4.45 50 2 8 2.47 1.93 50 2 9 5.43 2.09 50 2 10 0.56 1.53 50 2 11 0.33 1.65 50 2 12 -0.80 1.65 50 2 13 5.15 2.07 50 2 14 3.04 1.95 50 2 15 -0.93 1.83 50 2 16 -1.04 2.00 50 2 17 9.93 2.43 50 4 5 3.94 4.19 50 4 6 2.11 2.35 50 4 7 0.12 1.61 50 4 8 2.03 2.18 50 4 9 0.26 1.60 50 4 10 1.11 1.66 50 4 11 -2.60 1.69 50 4 12 1.31 1.85 50 4 13 -0.57 1.87 50 4 14 3.89 4.55 50 4 15 1.65 2.52 50 6 6 1.55 3.75 50 6 7 2.62 3.13 50 6 8 2.21 3.46 50 6 9 0.01 2.19 50 6 10 -1.50 2.01 51 1 11 16.63 2.89 51 1 12 -1.89 1.71 51 1 13 6.62 1.81 51 1 14 7.44 1.80 51 1 15 5.88 2.13 51 1 16 3.76 1.90 51 1 17 2.18 2.00 51 3 3 2.33 4.15 51 3 4 -2.44 2.00 51 3 5 2.81 2.24 51 3 6 0.22 1.77 51 3 7 0.13 1.57 51 3 8 0.79 1.74 51 3 9 2.60 1.85 51 3 10 8.60 2.86 51 3 11 1.36 1.98 51 3 12 0.91 1.82 51 3 13 1.73 1.83 51 3 14 2.50 2.28 51 3 15 6.31 2.02 51 5 5 6.23 4.90 51 5 6 6.89 3.97 51 5 7 -2.94 2.09 51 5 8 -0.50 1.93 51 5 9 2.16 2.28 51 5 10 0.27 1.87 51 5 11 5.69 2.14 51 5 12 -2.32 1.99 52 2 6 0.51 1.63 52 2 7 24.74 5.89 52 2 8 0.57 1.69 52 2 9 2.30 1.69 52 2 10 -0.19 1.69 52 2 11 2.92 1.78 52 2 12 4.08 1.79 52 2 13 0.17 1.84 52 2 14 3.37 2.04 52 2 15 -3.18 2.01 52 4 4 7.00 4.78 52 4 5 -1.68 2.44 52 4 6 3.17 2.15 52 4 7 -0.66 2.09 52 4 8 7.87 3.33 52 4 9 0.06 1.73 52 4 10 6.56 2.52 52 4 11 -0.86 1.87 52 4 12 1.18 2.27 52 4 13 2.74 1.98 52 6 6 9.10 4.71 52 6 7 6.17 3.92 53 3 3 5.95 3.50 53 3 4 0.29 2.08 53 3 5 2.76 1.86 53 3 6 -0.92 1.71 53 3 7 3.95 2.21 53 3 8 0.57 1.66 53 3 9 2.27 1.77 53 3 10 -0.95 1.76 53 3 11 -2.23 1.84 53 3 12 13.13 3.12 53 3 13 -2.33 1.96 53 5 5 3.16 3.86 53 5 6 3.91 3.82 53 5 7 -3.02 2.10 53 5 8 1.12 3.00 53 5 9 0.46 2.23 54 2 11 -0.82 1.82 54 2 12 -2.11 1.89 54 2 13 -0.85 1.95 54 4 4 3.66 2.42 54 4 5 2.65 2.27 54 4 6 1.67 2.04 54 4 7 0.15 1.96 54 4 8 4.71 2.84 54 4 9 -2.08 1.95 54 4 10 -0.97 1.91 54 4 11 0.85 2.27 55 3 6 -4.49 1.75 55 3 7 2.82 2.07 55 3 8 -4.53 1.81 55 3 9 -0.85 1.87 55 3 10 5.83 1.97 55 3 11 0.99 1.97 55 5 4 11.48 5.76 55 5 5 1.17 2.94 55 5 6 4.66 4.15 56 4 3 14.64 4.42 56 4 4 3.73 3.48 56 4 5 -4.64 2.07 56 4 6 -4.28 1.92 56 4 7 -0.61 2.20 56 4 8 -4.12 3.12 0 0 0 0.00 0.00 E-values Highest memory used = 2160 / 15111 0.0 seconds elapsed time E-Fourier for kla0040t in C2/c Maximum = 503.88, minimum = -297.29 highest memory used = 9385 / 46557 0.0 seconds elapsed time Peak list optimization RE = 0.182 for 55 surviving atoms and 1679 E-values Highest memory used = 2200 / 15111 0.1 seconds elapsed time E-Fourier for kla0040t in C2/c Maximum = 511.87, minimum = -249.64 highest memory used = 9385 / 46557 0.0 seconds elapsed time Molecule 1 scale 0.498 inches = 1.264 cm per Angstrom CO2 52 91 93 80 56 26 49 87 59 71 48 56 47 86 87 26 27 CO4 20 71 33 85 65 8 31 40 70 79 16 50 22 30 93 68 56 53 76 CO*4 83 81 60 CO4 17 78 1251 46 7 I1 52 65 61 63 9 77 95 10 CO2 535 4 11 19 62 1 79 35 45 89 50 63 38 3 90 64 92 13 82 74 23 2 36 CO3 67 18 46 84 43 41 55 21 88 69 61 75 58 39 25 28 32 34 57 73 24 FE5 37 42 94 72 6 Atom Peak x y z SOF Height Distances and Angles I1 0. 0.1669 0.1665 0.1465 1.000 2.19 0 CO2 2.547 0 9 2.532 105.6 0 46 1.826 168.7 80.2 0 53 3.442 110.0 6.5 75.1 0 55 3.506 76.8 89.8 93.8 86.2 0 60 1.832 73.7 169.2 102.3 173.1 100.4 0 61 3.079 122.0 125.7 48.8 119.5 78.1 60.7 0 62 1.568 43.9 97.2 126.7 97.0 32.9 89.7 99.6 0 68 1.656 134.9 92.3 52.9 92.2 145.6 81.2 72.8 170.2 0 77 1.654 99.3 132.7 70.1 126.4 57.6 57.2 25.8 74.2 97.7 0 78 2.540 75.4 176.9 98.2 170.5 87.6 13.8 52.0 81.5 88.8 44.2 0 79 3.297 77.7 151.4 101.9 155.5 118.3 18.0 69.9 103.8 68.1 72.7 31.5 0 81 1.869 87.0 48.3 103.9 54.3 128.8 121.2 146.5 113.6 74.6 172.3 134.8 0 90 3.502 48.3 59.6 133.2 62.8 65.1 121.7 143.1 46.6 142.3 119.6 120.6 CO2 0. 0.1576 -0.0009 0.2295 1.000 3.40 0 I1 2.547 0 1 2.120 128.3 0 3 2.837 154.3 27.7 0 7 2.783 146.1 77.0 56.9 0 11 3.377 123.7 13.2 36.1 75.1 0 13 1.930 112.4 92.5 72.8 84.9 105.2 0 17 1.996 121.9 96.6 80.4 24.2 91.1 98.0 0 18 3.099 96.3 104.9 88.1 97.8 118.1 16.2 106.3 0 22 3.280 105.3 104.0 94.2 41.3 95.1 114.2 18.6 119.5 0 23 2.839 138.4 80.3 54.4 58.0 90.4 27.7 74.9 43.0 93.1 0 38 3.074 115.0 13.7 40.1 90.5 18.9 96.2 109.1 105.8 114.0 89.4 0 45 2.825 169.4 60.5 33.1 34.6 66.3 58.6 57.8 74.4 75.7 31.7 73.2 0 51 1.778 98.5 127.7 106.8 51.1 123.0 89.1 31.8 89.6 32.4 77.5 140.7 0 52 1.724 94.2 48.0 71.0 88.8 35.8 140.3 91.6 149.9 84.4 125.0 44.5 0 62 1.787 37.5 118.2 129.3 157.3 123.7 78.0 144.9 63.1 135.8 105.6 106.0 0 64 3.203 133.4 10.8 21.0 75.9 23.8 81.7 97.9 94.3 108.3 70.4 19.8 0 76 2.454 87.5 131.0 116.3 59.4 122.5 103.8 36.2 102.1 27.4 93.2 141.4 0 83 1.655 77.7 129.5 123.1 68.4 118.1 118.7 44.2 115.0 28.9 108.7 135.8 0 89 1.929 73.4 59.1 81.2 136.1 62.4 95.7 152.7 93.0 147.1 109.7 45.7 0 90 2.624 85.2 47.4 69.3 124.3 51.9 92.9 143.0 93.7 143.0 102.2 34.3 11 56 3.476 105.6 57.2 70.0 66.5 44.3 141.4 66.2 157.6 59.6 115.8 60.5 19 93 2.905 97.1 69.2 81.4 68.8 56.2 150.5 63.0 166.1 52.8 123.2 71.7 CO3 0. 0.1581 -0.3615 0.0625 1.000 3.02 0 4 2.063 0 5 1.973 66.2 0 10 2.062 39.2 39.5 0 19 2.061 66.8 40.2 67.0 0 25 2.101 131.8 131.3 119.7 159.2 0 28 2.002 108.2 161.7 125.2 155.8 38.9 0 34 2.125 127.5 152.3 165.2 117.6 61.6 45.1 0 35 1.944 41.7 68.6 69.0 40.3 158.7 119.9 104.8 0 38 3.207 92.7 55.6 90.7 26.6 135.2 142.5 97.5 58.9 0 39 1.886 155.3 113.7 124.2 130.4 28.9 63.6 64.9 162.9 107.4 0 42 3.163 126.5 144.5 165.7 109.1 69.1 53.3 8.4 98.9 89.2 69.2 0 53 3.482 87.9 50.9 49.4 90.7 82.0 113.1 140.3 114.5 97.9 75.6 144.6 0 57 3.226 162.8 110.9 127.6 122.9 36.6 69.0 63.3 154.9 99.1 8.5 66.4 0 67 2.541 67.3 128.3 89.2 129.8 70.9 41.2 77.2 90.7 147.1 99.7 83.1 0 89 3.331 106.3 41.9 80.0 50.1 109.9 144.9 114.0 90.4 39.5 82.3 108.4 0 90 2.632 109.4 48.0 87.1 48.0 111.3 142.3 106.4 87.6 32.7 82.8 100.4 0 95 2.330 69.6 22.2 32.3 62.3 111.7 140.1 162.5 85.9 75.9 101.1 159.2 7 46 3.317 71.7 119.8 110.7 84.5 108.8 71.7 57.8 51.4 86.7 122.3 55.0 13 61 2.621 101.7 106.3 129.3 67.3 110.8 91.8 50.7 62.2 52.9 101.8 42.5 CO4 0. 0.2287 0.3845 0.3354 1.000 3.36 0 8 2.074 0 20 2.017 72.2 0 22 3.017 24.4 94.0 0 26 2.064 37.7 72.5 54.5 0 27 1.760 144.3 95.0 133.8 166.4 0 31 1.993 41.2 43.5 55.0 67.6 107.3 0 33 1.927 117.6 151.7 93.2 132.5 61.0 125.4 0 47 2.007 117.4 164.7 98.1 107.2 83.3 151.2 37.0 0 48 2.122 69.4 45.2 92.5 42.3 124.6 72.0 161.3 124.5 0 49 1.912 154.5 125.4 139.6 123.9 58.9 164.1 57.3 41.6 108.3 0 56 3.164 72.4 42.5 95.9 46.5 120.4 72.0 162.4 126.3 4.2 107.1 0 59 2.051 175.2 103.2 158.8 142.9 33.3 134.3 65.9 67.5 108.4 29.9 105.2 0 65 1.894 129.5 118.5 109.4 162.7 30.1 110.2 33.9 65.9 154.8 62.5 150.6 0 70 2.576 64.7 130.9 40.4 86.4 106.2 87.6 53.1 63.6 128.7 103.3 132.7 0 71 2.663 110.3 38.1 131.4 102.0 64.5 77.2 125.0 130.5 61.5 88.9 57.3 0 76 3.182 36.8 80.0 29.3 74.4 109.3 36.5 93.4 115.0 100.3 150.6 101.9 0 79 2.580 61.2 55.0 65.0 92.8 84.0 25.8 104.4 139.4 94.2 142.8 93.2 0 80 3.347 169.1 97.2 162.0 142.8 31.2 128.5 70.5 73.6 105.4 35.6 101.9 0 85 2.201 78.3 149.5 59.1 79.6 113.6 113.9 52.9 39.4 116.6 80.6 120.6 0 86 2.469 140.2 145.8 116.3 137.6 52.8 147.2 25.4 30.6 139.9 32.1 139.1 0 87 2.848 134.5 73.4 137.3 144.7 22.0 93.3 82.9 103.2 104.6 71.1 100.4 0 93 3.214 88.1 44.8 111.7 61.1 106.4 82.4 151.1 121.1 19.4 93.8 15.9 8 50 2.919 96.3 85.9 87.1 132.9 48.6 68.0 67.1 104.0 131.0 102.8 128.4 FE5 0. 0.0519 0.0918 0.1332 1.000 2.00 0 18 3.141 0 37 2.154 77.6 0 41 2.061 25.5 88.7 0 55 1.938 53.8 69.1 37.4 0 58 1.916 53.3 124.1 35.6 61.3 0 72 1.971 150.5 76.4 162.6 126.5 156.2 0 74 3.380 28.4 103.4 18.2 54.8 24.9 178.2 0 88 2.123 87.3 89.1 64.3 36.9 66.2 105.9 75.9 4 6 3.163 105.4 66.7 130.8 134.5 143.8 50.9 127.3 148.7 6 32 2.988 124.0 126.5 98.9 85.8 74.7 83.2 98.3 50.0 130.1 1 72. 0.1599 -0.2234 0.2300 1.000 4.08 0 CO2 2.120 0 3 1.375 106.5 0 11 1.400 146.5 91.7 0 38 1.133 139.9 108.5 50.2 0 52 1.604 52.9 139.7 95.1 106.2 0 64 1.188 149.6 53.1 63.1 55.7 157.3 0 89 2.005 55.7 139.3 123.6 84.8 63.2 122.1 0 90 1.964 79.9 136.4 106.2 61.3 79.0 100.1 24.4 2 69. 0.1412 -0.3948 0.2728 1.000 4.93 0 3 1.243 0 21 1.531 121.9 0 36 1.322 118.1 119.9 0 50 1.959 109.8 77.6 85.2 0 64 1.066 59.6 168.3 59.4 113.3 0 82 1.039 54.0 69.2 167.6 89.1 113.6 3 66. 0.1463 -0.2675 0.2790 1.000 4.61 0 CO2 2.837 0 1 1.375 45.8 0 2 1.243 149.4 107.0 0 11 1.991 86.9 44.6 74.4 0 45 1.613 73.0 117.9 135.1 143.1 0 64 1.159 97.6 55.1 52.5 41.7 167.1 0 82 1.052 155.9 158.2 53.0 114.9 83.0 105.6 4 65. 0.2012 -0.4078 0.0583 1.000 3.23 0 CO3 2.063 0 10 1.385 70.3 0 35 1.431 64.7 107.5 5 65. 0.1830 -0.2227 0.1015 1.000 3.01 0 CO3 1.973 0 10 1.365 73.8 0 19 1.389 73.3 111.4 0 90 1.968 83.8 155.6 69.8 0 95 0.898 101.9 62.9 173.8 114.1 7 57. 0.1688 -0.0627 0.3444 1.000 4.63 0 CO2 2.783 0>*    9$    2:    ?>   #3   );    ,!     *< $ !&>    /<    "0    +>   -?    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89#91<.&03)6 11-+:1110%-#  :*663 17:.2 )>6&*58 #,!2 :9 -*(6 9$7892:>/8 9(-7489.9 31 90- 113#/24 1;/: 11-!9;>1 1!440'9('> 05 5<:.30:(18'!61!4 5-(-$$184%+9' .-8-/ 8%0+ 1"<83#0 1%#'?* 9*  :* 9*   =*2*  3*;* 8*  9* 8*;* 3*=* 9* 9* 2* ?* 3*9* 9* :*   3*<*  2*  3*  9*2*  2* ?*  =*3*  ?* 9* ?*3*  3*   :*    9*    3*  ?*  >*   :*  2*  :*    3*  9*  ;* 8*   >*  ?*   :* >*  2* >*    3*   :*   :* <*   ;* :*   3* :*   8* <*  8*  3*   2*  ?*  ?* =*  >*  8*  >*  <*  8*  3*  <* <* <*  ?*  ;*   =* >*=* 2*3* <*8*   >* ?* <* ?* <* =* 8* 3*  :*8*  =* <* <*3*  8*:* 8*9* ;*:*  8*;*  9* :*  ?*?*  >* <*  >* :*   8*=*   9*  9*   <*  9*  :*   8*   8*   8*  3*  <* :* <* ;* =*  =*  9* ?*   8*=*  =* ;* ;*9* =*?* 8* 8* ?*?*  9*2*  2* ?* ?*:*  9* ?* >* =* ;*<*   <* ?* 2* >* ;* <* >*  ?*  <* ;*=*8*8*<*  :*   2* 9*>* 2*   <*  <*  9* :*  ;* 2* 9* :*  ;*  <*  <*   3*   9* ;* >* =*   8*  <*  =* <*  =*   <*  3* 9*  :*  ?* :*2* 2*:*;*8*8*8*  =*3* =* 8*  <*2*8*<*  ;*:*8* 3*3*   =*?*>* >*  >*   :* ?*?*   8* =*  :* >*   <*  ?*  3* ?*   2*  ;*  =*  8*  9* =*  9*  <*   9*  3*  3*  9*  ;*  <*    3*   ?*   =*  8*   9* 2*  ?*  0 2 1.066 128.8 138.1 0 3 1.159 61.4 71.7 67.8 0 11 1.366 85.3 66.0 113.8 103.9 0 36 1.203 160.1 143.6 71.0 137.4 83.0 0 38 1.085 73.4 59.6 155.6 130.9 51.8 86.7 0 82 1.761 96.3 106.2 32.7 35.1 112.8 103.1 161.3 65 30. 0.2025 0.5123 0.3686 1.000 3.20 0 CO4 1.894 0 27 0.959 67.1 0 33 1.114 74.7 129.5 0 49 1.974 59.2 66.0 66.5 0 59 1.711 69.2 38.4 97.9 31.5 0 86 1.541 91.3 102.8 45.6 42.0 64.4 8 50 1.979 97.8 89.9 127.8 151.1 128.2 166.6 67 30. 0.1700 -0.5201 -0.0216 1.000 2.78 0 CO3 2.541 0 28 1.675 51.9 68 30. 0.1932 0.2759 0.1298 1.000 1.78 0 I1 1.656 0 46 1.559 69.1 69 30. 0.1332 -0.6439 0.3162 1.000 6.04 0 21 1.627 70 30. 0.1960 0.2263 0.3962 1.000 4.29 0 CO4 2.576 0 22 1.974 81.9 0 85 1.401 58.7 103.2 71 30. 0.2434 0.5600 0.2517 1.000 2.13 0 CO4 2.663 0 20 1.646 49.1 0 87 2.039 73.2 107.6 5 26 2.039 174.0 131.8 101.7 72 30. 0.0264 0.0049 0.0752 1.000 1.68 0 FE5 1.971 73 29. 0.0411 -0.0047 0.3923 1.000 4.55 0 24 1.486 0 75 1.927 46.7 0 84 1.854 104.2 62.3 74 29. 0.0943 0.2362 0.2360 1.000 2.58 0 FE5 3.380 0 18 1.619 67.5 0 41 1.562 24.4 58.6 0 58 1.830 26.2 93.6 41.4 75 29. 0.0778 -0.0971 0.3890 1.000 4.89 0 24 1.412 0 43 1.672 117.3 0 73 1.927 50.0 98.4 0 84 1.957 102.3 94.5 57.0 0 94 1.861 24.9 110.7 73.5 127.2 76 29. 0.1796 0.1750 0.2932 1.000 3.49 0 CO2 2.454 0 CO4 3.182 155.4 0 8 1.963 120.6 39.2 0 17 1.448 54.4 129.9 99.8 0 22 1.577 106.9 69.6 45.6 60.5 0 31 1.975 120.7 36.9 42.7 138.1 88.1 0 51 0.886 33.0 170.8 143.2 46.5 106.7 152.3 0 79 1.908 116.0 54.2 76.9 166.8 120.6 35.0 131.8 0 83 0.970 27.5 127.9 96.8 68.0 100.7 94.3 60.5 99.5 77 29. 0.1420 0.2856 0.1597 1.000 1.88 0 I1 1.654 0 46 2.003 59.0 0 60 1.677 66.7 101.1 0 61 1.745 129.8 76.3 104.4 0 62 1.944 50.9 100.5 82.9 172.4 0 78 1.779 95.4 123.5 29.2 90.9 96.6 78 29. 0.1546 0.3257 0.2302 1.000 2.42 0 I1 2.540 0 60 0.877 29.9 0 77 1.779 40.4 68.9 0 79 1.746 98.9 69.4 132.0 79 29. 0.1890 0.3505 0.2585 1.000 2.68 0 I1 3.297 0 CO4 2.580 146.2 0 31 1.171 98.4 47.8 0 60 1.656 20.0 161.0 116.1 0 76 1.908 78.3 89.0 75.6 75.6 0 78 1.746 49.6 158.2 143.4 29.7 80.0 8 50 2.008 135.4 77.9 125.7 116.2 104.1 86.5 80 28. 0.2392 0.7262 0.3622 1.000 2.59 0 CO4 3.347 0 59 1.325 9.5 0 87 1.977 58.1 66.0 0 91 1.677 138.1 128.7 143.9 81 28. 0.1982 0.0522 0.1284 1.000 2.45 0 I1 1.869 0 9 1.900 84.4 82 28. 0.1390 -0.3375 0.3105 1.000 5.08 0 2 1.039 0 3 1.052 73.0 0 21 1.514 70.9 141.9 0 45 1.816 133.8 61.9 147.6 0 64 1.761 33.7 39.3 103.9 100.7 83 28. 0.1795 0.1158 0.2593 1.000 3.37 0 CO2 1.655 0 17 1.410 80.8 0 22 1.999 127.4 49.6 0 51 0.937 81.5 48.5 77.7 0 60 1.955 96.0 149.1 135.0 100.6 0 76 0.970 136.8 72.3 50.9 55.3 90.7 84 28. 0.0719 0.0812 0.4290 1.000 4.69 0 73 1.854 0 75 1.957 60.7 0 92 1.839 108.4 86.5 85 28. 0.2239 0.2599 0.4144 1.000 4.42 0 CO4 2.201 0 33 1.855 55.9 0 47 1.431 63.0 42.3 0 70 1.401 88.4 78.7 121.0 86 27. 0.2209 0.5221 0.4238 1.000 3.70 0 CO4 2.469 0 27 1.986 44.9 0 33 1.102 48.6 68.0 0 47 1.261 54.0 98.9 63.4 0 49 1.324 50.1 62.6 98.2 65.2 0 59 1.738 55.1 34.5 96.8 96.1 36.3 0 65 1.541 50.1 28.1 46.3 98.2 86.8 62.6 87 27. 0.2135 0.6610 0.2997 1.000 2.17 0 CO4 2.848 0 27 1.383 28.4 0 59 1.881 46.0 36.6 0 71 2.039 63.5 90.8 82.5 0 80 1.977 85.8 72.9 40.1 97.9 12 56 1.905 147.8 165.3 128.7 84.7 93.7 88 27. 0.0877 0.1696 0.0874 1.000 1.45 0 FE5 2.123 0 55 1.297 63.8 89 27. 0.1518 -0.1073 0.1599 1.000 3.09 0 CO2 1.929 0 CO3 3.331 160.3 0 1 2.005 65.2 97.9 0 52 1.922 53.2 108.4 48.2 0 62 1.901 55.6 143.1 118.5 100.6 0 90 0.840 139.5 29.5 75.1 104.8 153.5 90 27. 0.1491 -0.1908 0.1494 1.000 3.24 0 I1 3.502 0 CO2 2.624 46.5 0 CO3 2.632 123.0 161.4 0 1 1.964 96.5 52.7 126.6 0 5 1.968 86.9 113.2 48.2 108.5 0 19 1.977 119.6 116.9 50.7 79.9 41.2 0 38 1.733 126.8 87.2 92.2 35.0 91.2 52.2 0 89 0.840 18.6 28.5 141.5 80.5 101.0 125.3 113.9 91 27. 0.2416 0.8328 0.4194 1.000 2.78 0 80 1.677 92 27. 0.0949 0.1605 0.3741 1.000 4.03 0 84 1.839 93 26. 0.2836 0.4061 0.2536 1.000 2.71 0 CO4 3.214 0 48 1.401 30.1 0 56 0.881 78.9 49.1 9 52 1.707 113.6 109.7 100.6 94 26. 0.0503 -0.2329 0.3718 1.000 5.08 0 24 0.831 0 75 1.861 45.7 95 26. 0.1854 -0.1581 0.0738 1.000 2.57 0 CO3 2.330 0 5 0.898 56.0 0 9 1.692 130.0 138.8 0 10 1.247 61.9 77.2 144.0 0 53 1.861 111.9 157.4 31.2 115.8 Atom Code x y z Height Symmetry transformation CO2 1 0.3424 0.4991 0.2705 2.73 0.5000-X 0.5000+Y 0.5000-Z CO3 2 0.1581 0.6385 0.06251000.00 0.0000+X 1.0000+Y 0.0000+Z CO4 3 0.2287 -0.6155 0.3354 6.37 0.0000+X -1.0000+Y 0.0000+Z 6 4 0.0051 -0.1452 0.1491 2.73 0.0000+X -1.0000+Y 0.0000+Z 26 5 0.2504 0.7023 0.1879 1.15 0.5000-X 0.5000+Y 0.5000-Z 32 6 0.0552 0.3227 0.0466 0.55 0.0000+X 0.0000+Y 0.0000+Z 46 7 0.1666 -0.7010 0.0898 4.30 0.0000+X -1.0000+Y 0.0000+Z 50 8 0.1714 0.4941 0.3105 2.66 0.0000+X 1.0000+Y 0.0000+Z 52 9 0.3155 0.3844 0.2892 3.17 0.5000-X 0.5000+Y 0.5000-Z 53 10 0.1749 0.0200 0.5211 5.96 0.0000+X 0.0000-Y 0.5000+Z 56 11 0.2215 -0.1822 0.2516 4.31 0.5000-X -0.5000+Y 0.5000-Z 56 12 0.2215 0.8178 0.2516 1.29 0.5000-X 0.5000+Y 0.5000-Z 61 13 0.1410 -0.5362 0.1422 4.20 0.0000+X -1.0000+Y 0.0000+Z 63 14 0.1523 0.0852 -0.0201 0.92 0.0000+X 0.0000-Y -0.5000+Z 65 15 0.2025 -0.4877 0.3686 6.21 0.0000+X -1.0000+Y 0.0000+Z 71 16 0.2566 0.0600 0.2483 3.64 0.5000-X -0.5000+Y 0.5000-Z 79 17 0.1890 -0.6495 0.2585 5.69 0.0000+X -1.0000+Y 0.0000+Z 87 18 0.2865 0.1610 0.2003 2.99 0.5000-X -0.5000+Y 0.5000-Z 93 19 0.2164 -0.0939 0.2464 3.98 0.5000-X -0.5000+Y 0.5000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 6 59. 0.0051 0.8548 0.1491 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 14 51. 0.0060 0.3315 0.4374 1.000 0.00 0 15 1.910 15 50. 0.0050 0.5021 0.4805 1.000 0.00 0 14 1.910 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 29 42. 0.1095 0.6060 0.4546 1.000 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 32 41. 0.0552 0.3227 0.0466 1.000 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 54 34. 0.0626 0.7057 0.2145 1.000 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 66 30. 0.0130 0.4533 0.1422 1.000 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + kla0040t finished at 20:44:55 Total elapsed time: 0.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 30000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 130000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 140000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 150000 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PU332;,1412;PD332<,14!1,3=20,4490/3314,14;5,3005,2501-3294,1524,3291,>506" 3292,1706,3276/1505,3267,1<01,2258/1499,3293,1490,62471481,3244,1672, 3242,1466,3<42,2398/3244,13;3,3047,2384/3252,1375,3658,1369-3265,13;3, >276,1363,3272,1>59,=291/135;,3267,1=60,1305-136>,33<4,1169,5320,1371, 3026,0384"3325,1383; _U33=8,1376;RD3368,1806,=398'135-; PZ3486,1359;PF3491,1319,3697,1360+350,1393,3815,0369/3523,1325,3>27,4384, 3510,1693,6531"139;,3511,1466,6530 1471,3517,1481,1521-1490,3525,1695, 3503,1541,3697,1504/349<,1556,3583,$506$347:,15>4,3 68,<501-3455,14:5, ?453 149;,3407,1181,2444"147>,3473,1766,3443 139:,3474,1393,>447'1386, 3;53,;375,3459,1319,3268,8363!3477,1390,3583,23595 PU3123 1254;PD?120$126=,31<4,1=74,2109#128>,3110,1>86,=091/128:,3055,1?90, 3073,1260,3:70,=289-306=,1266,3?53,'280$304;,124,3;41,?265 303:,1276, =037.1255,30=7,1;83,:038'1179,30<1,1068,=047 115-,30-3,1553,5062,114:, 3>70,?145)3071,11?3,3<85,7143,3096,1135,3100,4148(310:,1113,3814,8159. 31=0,1268,1123.1176; P]3161,1201;PB3195,12:0,3692,1143> PU2237*126*;PD(267(1290,3227,1643; PU3345,0737 PD3(42,3746-3535,1754,3+30,5760-352-,17(6,3613,276913502,1751, 5498,1772,34%2,1469,.483,1760,3444,1+60,*46961757,34/3,1*46,3460&1732, 3.58,57313345?,16>3,3?60,'65743465,16>9,3569,3640/3471,1604,3183,=628& 34>2,1025,3498,1624,3507,1624,3513,1625,3521,1628,3530,1634,3536,1640, 3542,1649,3545,1657; PU3584-1740;PD2614,1771,3614,1624;PU3560,2737,1742,3-46,6716-3743,1737,3137,1699(373;,16>3,3>59,4624- 3727,1324; PU3;86,0227;PD3=83,3236.397+,22*5,3<71,6251(3962,2227,3254,4260+394=,2231, 5939.226<,3933,2160,7924*2256,39>6,2251,8910'2247,39=4,2136,8901:2227, 3?99,+221)3895,2174,3501,<148#3904,21<9,3610,1130'3913,2194,3?24,)118. 39<3,2316,2939,2115,3918,2;14,1954"2114,3983,2118,7971/2129,39;7,2:30,3983,2189,3186,:1484 PU;025&223:;PD;055#2261,4015,2<14;PU4$04,"139:PD4>10,<130#4113,2174,4?25,8118/4138,2126,4340,0114!414;,2104, 1154+2111,4173,2118,2172(212,4188,2<30,0184'2136,4167,2148,:187.2156, 4287,0160*4184,2148,4?78,?177-4172,21:3,4?63,9189/4155,2192,4049,9193) 4120,2393,;149%2193,4176,2595,;163!2193,4149,2002,:174#2209,4158,2013, 418>,22:0,4481,3227+4181,2275,4278,3242-4175,2208,4269,3252/4162,2247, 1156)2263,41:9,2361,3140-2260,4112,2?60,;125"2259,4119,2<52,:115(2249, 4310,32429 PU7408,3965;PD6405.3976,43=9,3480,9393(3986,43>4,3:92,5375-3996,4310,3=97,436:,39:7,4455,2995 434;,3972,4=37,6986/4331,39:0,4025,=972/4320,3993, ;321+3953,4301,3889,7323/3884,4335,3975,:331!386;,4317,3960,:346"3854, 4<55,?851(436?,38"0,4770,0850.4371,3861,4384,6854)4391,3850,4>99,1866/ 4415,3875,7408!3887; P^4445,3927;PE4478,39;7,4777,98509 PU;588#385?;PD7588"3999,45=2,3894,;610,3894; PX405?,360;PK405:,3689,4;46,628#4044,3633,431,7639,4022,3672,4117,=644' 4048,3244,9002.3643,3983,3739,3984'363?,39>8,3<28,1973,3616,3960,3>10, 3969,36<4,3968,8536"3973,3501,3!73,6522/397:,3553,3984,2507,3991,35=1, 9002*3499,4008,3697,40173349,,4002,3098,>031+3507,4050,3707,0046+3516, 4652,)5225405-,3571; QU40:4,3514;TD41/4,3744,512463496; PJ417/,3522;P[4179,35/3,4385,05073419+,3501,4303,6498)420;,3487,4.17,34971 4263,3.98,)23203503,42?1,3007,)24773512,42/3,3?22,7256+3539,4247,3:36, 4255,3555,4256,2551+4253,3580,4;47,5569,4241,3575,4232,3581,4223,3583, 4217,3585,4209,3585,4198,3583,4184,3582,4176,3579,4176,3644,4253,3644; PU4310,4257;PD4307,4266,4201,3284)4291,42=0,4086,=296#427;,4219,4=71,>301' 4203,4501,3257-4299,4258,4(96,<2394429*,42*3,4.84,*2273427/,42-4,4267, 4222,4261,4.23,)193.4226,41<7,4027,6179-4236,4170,4.39,4164)424#,41"8, =257;4157,4223,4154,.27154154,42(7,4-55,?286-4151,42 5,4364,.301(4174, 4?07,0179.4311,41>7; UU4339,4671;UD4318,4501,1378(4159; PW4503,4256;PD4501,4284,4796,4290)448 ,42;6,4678,7299-447>,4321,4163,0301" 4497,4>99,?449/4292,4450,4>90,:434!4287,44=8,4<76,;425,4266,44=4,4561,4424,4193,4425,4187,4428,4179,4434,4170,4440,4164,4449,4158,4457,4155, 4463,4154,4472,4154,4478,4155,4487,4158,4496,4164,4502,4170,4507,4179, 4510,4187,4512,4193,4512,4202,4510,4208,4507,4217,4502,4226,4496,4231, 4487,4237,4478,4240,4472,4242,4463,4242,4457,4240,4449,4237,4440,4231, 4434,4226,4428,4217,4425,4208,4424,4202; PU6438,2463;PD6435,2471,6429,2480,6423,2486,6414,2492,6405,2495,6399,2496, 6391,2496,6385,2495,6376,2492,6367,2486,6361,2480,6355,2471,6352,2463, 6351,2457,6351,2389,6352,2383,6355,2374,6361,2366,6367,2360,6376,2354, 6385,2351,6391,2349,6399,2349,6405,2351,6414,2354,6423,2360,6429,2366, 6435,2374,6438,2383; PU6477,2467;PD6506,2496,6506,2349; PU6552,2496;PD6640,2496,6581,2349; PU7389,2453;PD7386,2461,7380,2470,7374,2476,7365,2482,7357,2485,7351,2486, 7342,2486,7336,2485,7327,2482,7318,2476,7312,2470,7307,2461,7304,2453, 7302,2447,7302,2379,7304,2373,7307,2364,7312,2356,7318,2350,7327,2344, 7336,2341,7342,2339,7351,2339,7357,2341,7365,2344,7374,2350,7380,2356, 7386,2364,7389,2373; PU7428,2457;PD7458,2486,7458,2339; PU7543,2339;PD7551,2339,7557,2341,7566,2344,7575,2350,7581,2356,7587,2364, 7590,2373,7590,2379,7590,2385,7587,2394,7581,2403,7575,2409,7566,2414, 7557,2417,7551,2419,7543,2419,7535,2420,7528,2423,7522,2428,7518,2432, 7513,2438,7510,2445,7510,2453,7510,2460,7513,2467,7518,2473,7522,2478, 7528,2482,7535,2485,7543,2486,7551,2486,7559,2485,7566,2482,7572,2478, 7576,2473,7581,2467,7584,2460,7584,2453,7584,2445,7581,2438,7576,2432, 7572,2428,7566,2423,7559,2420,7551,2419,7543,2419,7537,2417,7528,2414, 7519,2409,7513,2403,7507,2394,7504,2385,7504,2379,7504,2373,7507,2364, 7513,2356,7519,2350,7528,2344,7537,2341,7543,2339; PU6594,3316;PD6592,3325,6586,3333,6580,3339,6571,3345,6562,3348,6556,3350, 6547,3350,6542,3348,6533,3345,6524,3339,6518,3333,6512,3325,6509,3316, 6508,3310,6508,3242,6509,3236,6512,3228,6518,3219,6524,3213,6533,3207, 6542,3204,6547,3203,6556,3203,6562,3204,6571,3207,6580,3213,6586,3219, 6592,3228,6594,3236; PU6634,3320;PD6663,3350,6663,3203; PU6713,3228;PD6719,3219,6725,3213,6734,3207,6742,3204,6748,3203,6757,3203, 6763,3204,6772,3207,6781,3213,6786,3219,6792,3228,6795,3236,6797,3242, 6797,3310,6795,3316,6792,3325,6786,3333,6781,3339,6772,3345,6764,3348, 6757,3350,6748,3350,6742,3348,6734,3345,6725,3339,6719,3333,6713,3325, 6710,3316,6709,3310,6709,3301,6710,3295,6713,3286,6719,3278,6725,3272, 6734,3266,6742,3263,6748,3261,6757,3261,6763,3263,6772,3266,6781,3272, 6786,3278,6792,3286,6795,3295,6797,3301; PU8879,2923;PD8876,2932,8871,2941,8865,2947,8856,2953,8847,2956,8841,2957, 8832,2957,8826,2956,8818,2953,8809,2947,8803,2941,8797,2932,8794,2923, 8793,2918,8793,2850,8794,2844,8797,2835,8803,2826,8809,2821,8818,2815, 8826,2812,8832,2810,8841,2810,8847,2812,8856,2815,8865,2821,8871,2826, 8876,2835,8879,2844; PU8920,2923;PD8923,2932,8929,2941,8935,2947,8944,2953,8953,2956,8958,2957, 8967,2957,8973,2956,8982,2953,8991,2947,8997,2941,9003,2932,9005,2923, 9007,2918,9007,2909,9005,2903,9003,2894,8997,2885,8991,2879,8919,2810, 9007,2810; PU9085,2810;PD9093,2810,9099,2812,9108,2815,9117,2821,9123,2826,9129,2835, 9132,2844,9133,2850,9133,2918,9132,2923,9129,2932,9123,2941,9117,2947, 9108,2953,9099,2956,9093,2957,9085,2957,9079,2956,9070,2953,9061,2947, 9055,2941,9049,2932,9046,2923,9045,2918,9045,2850,9046,2844,9049,2835, 9055,2826,9061,2821,9070,2815,9079,2812,9085,2810; PU9095,2443;PD9092,2452,9086,2461,9080,2466,9072,2472,9063,2475,9057,2477, 9048,2477,9042,2475,9033,2472,9025,2466,9019,2461,9013,2452,9010,2443, 9008,2437,9008,2369,9010,2364,9013,2355,9019,2346,9025,2340,9033,2334, 9042,2331,9048,2330,9057,2330,9063,2331,9072,2334,9080,2340,9086,2346, 9092,2355,9095,2364; PU9136,2443;PD9139,2452,9145,2461,9151,2466,9159,2472,9168,2475,9174,2477, 9183,2477,9189,2475,9198,2472,9206,2466,9212,2461,9218,2452,9221,2443, 9223,2437,9223,2428,9221,2422,9218,2414,9212,2405,9206,2399,9134,2330, 9223,2330; PU9261,2447;PD9290,2477,9290,2330; PU9105,1423;PD9102,1432,9096,1441,9090,1447,9081,1453,9072,1455,9067,1457, 9058,1457,9052,1455,9043,1453,9034,1447,9028,1441,9023,1432,9020,1423, 9018,1417,9018,1350,9020,1344,9023,1335,9028,1326,9034,1320,9043,1314, 9052,1311,9058,1310,9067,1310,9072,1311,9081,1314,9090,1320,9096,1326, 9102,1335,9105,1344; PU9146,1423;PD9149,1432,9154,1441,9160,1447,9169,1453,9178,1455,9184,1457, 9193,1457,9199,1455,9207,1453,9216,1447,9222,1441,9228,1432,9231,1423, 9232,1417,9232,1408,9231,1403,9228,1394,9222,1385,9216,1379,9144,1310, 9232,1310; PU9272,1423;PD9275,1432,9281,1441,9286,1447,9295,1453,9304,1455,9310,1457, 9319,1457,9325,1455,9333,1453,9342,1447,9348,1441,9354,1432,9357,1423, 9358,1417,9358,1408,9357,1403,9354,1394,9348,1385,9342,1379,9270,1310, 9358,1310; PU9203,2041;PD9200,2050,9194,2059,9188,2064,9179,2070,9171,2073,9165,2075, 9156,2075,9150,2073,9141,2070,9132,2064,9127,2059,9121,2050,9118,2041, 9116,2035,9116,1967,9118,1962,9121,1953,9127,1944,9132,1938,9141,1932, 9150,1929,9156,1928,9165,1928,9171,1929,9179,1932,9188,1938,9194,1944, 9200,1953,9203,1962; PU9244,2041;PD9247,2050,9253,2059,9258,2064,9267,2070,9276,2073,9282,2075, 9291,2075,9297,2073,9306,2070,9314,2064,9320,2059,9326,2050,9329,2041, 9330,2035,9330,2026,9329,2020,9326,2012,9320,2003,9314,1997,9242,1928, 9330,1928; PU9373,1953;PD9379,1944,9385,1938,9393,1932,9402,1929,9408,1928,9417,1928, 9423,1929,9432,1932,9440,1938,9446,1944,9452,1953,9455,1962,9455,1967, 9455,1973,9452,1982,9446,1991,9440,1997,9432,2003,9423,2006,9417,2007, 9408,2007,9417,2007,9424,2009,9432,2012,9437,2016,9442,2020,9446,2026, 9449,2034,9449,2041,9449,2048,9446,2056,9442,2061,9437,2066,9432,2070, 9424,2073,9417,2075,9408,2075,9401,2073,9393,2070,9388,2066,9383,2061, 9379,2056; PU8448,3178;PD8445,3187,8439,3196,8433,3202,8424,3208,8416,3211,8410,3212, 8401,3212,8395,3211,8386,3208,8377,3202,8372,3196,8366,3187,8363,3178, 8361,3172,8361,3105,8363,3099,8366,3090,8372,3081,8377,3075,8386,3069, 8395,3067,8401,3065,8410,3065,8416,3067,8424,3069,8433,3075,8439,3081, 8445,3090,8448,3099; PU8489,3178;PD8492,3187,8498,3196,8504,3202,8512,3208,8521,3211,8527,3212, 8536,3212,8542,3211,8551,3208,8559,3202,8565,3196,8571,3187,8574,3178, 8576,3172,8576,3164,8574,3158,8571,3149,8565,3140,8559,3134,8487,3065, 8576,3065; PU8680,3065;PD8680,3212,8613,3109,8702,3109; PU6928,1158;PD6925,1167,6919,1176,6913,1182,6905,1188,6896,1191,6890,1192, 6881,1192,6875,1191,6866,1188,6858,1182,6852,1176,6846,1167,6843,1158, 6841,1153,6841,1085,6843,1079,6846,1070,6852,1061,6858,1056,6866,1050, 6875,1047,6881,1045,6890,1045,6896,1047,6905,1050,6913,1056,6919,1061, 6925,1070,6928,1079; PU6969,1158;PD6972,1167,6978,1176,6984,1182,6992,1188,7001,1191,7007,1192, 7016,1192,7022,1191,7031,1188,7039,1182,7045,1176,7051,1167,7054,1158, 7056,1153,7056,1144,7054,1138,7051,1129,7045,1120,7039,1114,6967,1045, 7056,1045; PU7098,1070;PD7104,1061,7110,1056,7118,1050,7127,1047,7133,1045,7142,1045, 7148,1047,7157,1050,7166,1056,7171,1061,7177,1070,7180,1079,7182,1085, 7182,1094,7180,1100,7177,1108,7171,1117,7166,1123,7157,1129,7148,1132, 7142,1133,7133,1133,7123,1132,7108,1130,7101,1128,7101,1192,7177,1192; PU6987,913;PD6984,922,6978,931,6972,937,6963,942,6954,945,6949,947,6940,947, 6934,945,6925,942,6916,937,6910,931,6905,922,6902,913,6900,907,6900,840, 6902,834,6905,825,6910,816,6916,810,6925,804,6934,801,6940,800,6949,800, 6954,801,6963,804,6972,810,6978,816,6984,825,6987,834; PU7028,913;PD7031,922,7036,931,7042,937,7051,942,7060,945,7066,947,7075,947, 7081,945,7089,942,7098,937,7104,931,7110,922,7113,913,7114,907,7114,898, 7113,892,7110,884,7104,875,7098,869,7026,800,7114,800; PU7236,922;PD7230,931,7224,937,7215,942,7207,945,7201,947,7192,947,7186,945, 7177,942,7168,937,7163,931,7157,922,7154,913,7152,907,7152,840,7154,834, 7157,825,7163,816,7168,810,7177,804,7186,801,7192,800,7201,800,7207,801, 7215,804,7224,810,7230,816,7236,825,7239,834,7240,840,7240,848,7239,854, 7236,863,7230,872,7224,878,7215,884,7207,887,7201,888,7192,888,7186,887, 7177,884,7168,878,7163,872,7157,863,7154,854,7152,848; PU6673,1403;PD6670,1412,6664,1421,6658,1427,6649,1433,6641,1436,6635,1437, 6626,1437,6620,1436,6611,1433,6602,1427,6597,1421,6591,1412,6588,1403, 6586,1398,6586,1330,6588,1324,6591,1315,6597,1306,6602,1301,6611,1295, 6620,1292,6626,1290,6635,1290,6641,1292,6649,1295,6658,1301,6664,1306, 6670,1315,6673,1324; PU6714,1403;PD6717,1412,6723,1421,6729,1427,6737,1433,6746,1436,6752,1437, 6761,1437,6767,1436,6776,1433,6784,1427,6790,1421,6796,1412,6799,1403, 6801,1398,6801,1389,6799,1383,6796,1374,6790,1365,6784,1359,6712,1290, 6801,1290; PU6838,1437;PD6927,1437,6868,1290; PU6428,2109;PD6425,2118,6419,2127,6413,2133,6404,2139,6396,2142,6390,2143, 6381,2143,6375,2142,6366,2139,6357,2133,6351,2127,6346,2118,6343,2109, 6341,2103,6341,2036,6343,2030,6346,2021,6351,2012,6357,2007,6366,2001, 6375,1998,6381,1996,6390,1996,6396,1998,6404,2001,6413,2007,6419,2012, 6425,2021,6428,2030; PU6469,2109;PD6472,2118,6478,2127,6483,2133,6492,2139,6501,2142,6507,2143, 6516,2143,6522,2142,6530,2139,6539,2133,6545,2127,6551,2118,6554,2109, 6555,2103,6555,2095,6554,2089,6551,2080,6545,2071,6539,2065,6467,1996, 6555,1996; PU6633,1996;PD6642,1996,6648,1998,6657,2001,6665,2007,6671,2012,6677,2021, 6680,2030,6680,2036,6680,2042,6677,2051,6671,2059,6665,2065,6657,2071, 6648,2074,6642,2076,6633,2076,6626,2077,6618,2080,6612,2084,6608,2089, 6604,2095,6601,2102,6601,2109,6601,2117,6604,2124,6608,2130,6612,2134, 6618,2139,6626,2142,6633,2143,6642,2143,6649,2142,6657,2139,6662,2134, 6667,2130,6671,2124,6674,2117,6674,2109,6674,2102,6671,2095,6667,2089, 6662,2084,6657,2080,6649,2077,6642,2076,6633,2076,6627,2074,6618,2071, 6609,2065,6604,2059,6598,2051,6595,2042,6595,2036,6595,2030,6598,2021, 6604,2012,6609,2007,6618,2001,6627,1998,6633,1996; PU6594,1855;PD6592,1863,6586,1872,6580,1878,6571,1884,6562,1887,6556,1888, 6547,1888,6542,1887,6533,1884,6524,1878,6518,1872,6512,1863,6509,1855, 6508,1849,6508,1781,6509,1775,6512,1766,6518,1758,6524,1752,6533,1746, 6542,1743,6547,1741,6556,1741,6562,1743,6571,1746,6580,1752,6586,1758, 6592,1766,6594,1775; PU6635,1855;PD6638,1863,6644,1872,6650,1878,6659,1884,6668,1887,6674,1888, 6682,1888,6688,1887,6697,1884,6706,1878,6712,1872,6718,1863,6721,1855, 6722,1849,6722,1840,6721,1834,6718,1825,6712,1816,6706,1810,6634,1741, 6722,1741; PU6764,1766;PD6770,1758,6776,1752,6785,1746,6794,1743,6800,1741,6808,1741, 6814,1743,6823,1746,6832,1752,6838,1758,6844,1766,6847,1775,6848,1781, 6848,1849,6847,1855,6844,1863,6838,1872,6832,1878,6823,1884,6816,1887, 6808,1888,6800,1888,6794,1887,6785,1884,6776,1878,6770,1872,6764,1863, 6761,1855,6760,1849,6760,1840,6761,1834,6764,1825,6770,1816,6776,1810, 6785,1805,6794,1802,6800,1800,6808,1800,6814,1802,6823,1805,6832,1810, 6838,1816,6844,1825,6847,1834,6848,1840; PU7242,3296;PD7239,3305,7233,3314,7227,3320,7218,3325,7209,3328,7203,3330, 7195,3330,7189,3328,7180,3325,7171,3320,7165,3314,7159,3305,7156,3296, 7155,3290,7155,3223,7156,3217,7159,3208,7165,3199,7171,3193,7180,3187, 7189,3184,7195,3183,7203,3183,7209,3184,7218,3187,7227,3193,7233,3199, 7239,3208,7242,3217; PU7285,3208;PD7291,3199,7297,3193,7306,3187,7315,3184,7321,3183,7329,3183, 7335,3184,7344,3187,7353,3193,7359,3199,7365,3208,7368,3217,7368,3223, 7368,3228,7365,3237,7359,3246,7353,3252,7344,3258,7335,3261,7329,3262, 7321,3262,7329,3262,7337,3264,7344,3267,7350,3271,7354,3275,7359,3281, 7362,3289,7362,3296,7362,3303,7359,3311,7354,3317,7350,3321,7344,3325, 7337,3328,7329,3330,7321,3330,7313,3328,7306,3325,7300,3321,7296,3317, 7291,3311; PU7447,3183;PD7456,3183,7461,3184,7470,3187,7479,3193,7485,3199,7491,3208, 7494,3217,7495,3223,7495,3290,7494,3296,7491,3305,7485,3314,7479,3320, 7470,3325,7461,3328,7456,3330,7447,3330,7441,3328,7432,3325,7423,3320, 7417,3314,7411,3305,7409,3296,7407,3290,7407,3223,7409,3217,7411,3208, 7417,3199,7423,3193,7432,3187,7441,3184,7447,3183; PU7654,2747;PD7651,2756,7645,2764,7639,2770,7630,2776,7621,2779,7615,2781, 7607,2781,7601,2779,7592,2776,7583,2770,7577,2764,7571,2756,7568,2747, 7567,2741,7567,2673,7568,2667,7571,2659,7577,2650,7583,2644,7592,2638, 7601,2635,7607,2634,7615,2634,7621,2635,7630,2638,7639,2644,7645,2650, 7651,2659,7654,2667; PU7697,2659;PD7703,2650,7709,2644,7718,2638,7727,2635,7733,2634,7742,2634, 7747,2635,7756,2638,7765,2644,7771,2650,7777,2659,7780,2667,7780,2673, 7780,2679,7777,2688,7771,2697,7765,2703,7756,2709,7747,2712,7742,2713, 7733,2713,7742,2713,7749,2714,7756,2717,7762,2722,7766,2726,7771,2732, 7774,2739,7774,2747,7774,2754,7771,2761,7766,2767,7762,2772,7756,2776, 7749,2779,7742,2781,7733,2781,7725,2779,7718,2776,7712,2772,7708,2767, 7703,2761; PU7819,2751;PD7848,2781,7848,2634; PU7389,4188;PD7386,4197,7380,4206,7374,4212,7365,4218,7357,4221,7351,4222, 7342,4222,7336,4221,7327,4218,7318,4212,7312,4206,7307,4197,7304,4188, 7302,4182,7302,4115,7304,4109,7307,4100,7312,4091,7318,4085,7327,4080, 7336,4077,7342,4075,7351,4075,7357,4077,7365,4080,7374,4085,7380,4091, 7386,4100,7389,4109; PU7433,4100;PD7439,4091,7444,4085,7453,4080,7462,4077,7468,4075,7477,4075, 7483,4077,7491,4080,7500,4085,7506,4091,7512,4100,7515,4109,7515,4115, 7515,4121,7512,4129,7506,4138,7500,4144,7491,4150,7483,4153,7477,4154, 7468,4154,7477,4154,7484,4156,7491,4159,7497,4163,7502,4168,7506,4174, 7509,4181,7509,4188,7509,4196,7506,4203,7502,4209,7497,4213,7491,4218, 7484,4221,7477,4222,7468,4222,7461,4221,7453,4218,7447,4213,7443,4209, 7439,4203; PU7556,4188;PD7559,4197,7565,4206,7570,4212,7579,4218,7588,4221,7594,4222, 7603,4222,7609,4221,7617,4218,7626,4212,7632,4206,7638,4197,7641,4188, 7642,4182,7642,4174,7641,4168,7638,4159,7632,4150,7626,4144,7554,4075, 7642,4075; PU4849,4630;PD4846,4638,4840,4647,4834,4653,4826,4659,4817,4662,4811,4663, 4802,4663,4796,4662,4787,4659,4779,4653,4773,4647,4767,4638,4764,4630, 4762,4624,4762,4556,4764,4550,4767,4542,4773,4533,4779,4527,4787,4521, 4796,4518,4802,4517,4811,4517,4817,4518,4826,4521,4834,4527,4840,4533, 4846,4542,4849,4550; PU4893,4542;PD4899,4533,4905,4527,4914,4521,4922,4518,4928,4517,4937,4517, 4943,4518,4952,4521,4961,4527,4966,4533,4972,4542,4975,4550,4975,4556, 4975,4562,4972,4571,4966,4580,4961,4586,4952,4591,4943,4594,4937,4596, 4928,4596,4937,4596,4944,4597,4952,4600,4958,4605,4962,4609,4966,4615, 4969,4622,4969,4630,4969,4637,4966,4644,4962,4650,4958,4655,4952,4659, 4944,4662,4937,4663,4928,4663,4921,4662,4914,4659,4908,4655,4903,4650, 4899,4644; PU5019,4542;PD5025,4533,5031,4527,5040,4521,5048,4518,5054,4517,5063,4517, 5069,4518,5078,4521,5087,4527,5092,4533,5098,4542,5101,4550,5101,4556, 5101,4562,5098,4571,5092,4580,5087,4586,5078,4591,5069,4594,5063,4596, 5054,4596,5063,4596,5070,4597,5078,4600,5084,4605,5088,4609,5092,4615, 5095,4622,5095,4630,5095,4637,5092,4644,5088,4650,5084,4655,5078,4659, 5070,4662,5063,4663,5054,4663,5047,4662,5040,4659,5034,4655,5029,4650, 5025,4644; PU5349,5620;PD5346,5629,5340,5638,5334,5644,5326,5649,5317,5652,5311,5654, 5302,5654,5296,5652,5287,5649,5279,5644,5273,5638,5267,5629,5264,5620, 5262,5614,5262,5547,5264,5541,5267,5532,5273,5523,5279,5517,5287,5511, 5296,5508,5302,5507,5311,5507,5317,5508,5326,5511,5334,5517,5340,5523, 5346,5532,5349,5541; PU5393,5532;PD5399,5523,5405,5517,5413,5511,5422,5508,5428,5507,5437,5507, 5443,5508,5452,5511,5460,5517,5466,5523,5472,5532,5475,5541,5475,5547, 5475,5552,5472,5561,5466,5570,5460,5576,5452,5582,5443,5585,5437,5586, 5428,5586,5437,5586,5444,5588,5452,5591,5457,5595,5462,5599,5466,5605, 5469,5613,5469,5620,5469,5627,5466,5635,5462,5641,5457,5645,5452,5649, 5444,5652,5437,5654,5428,5654,5421,5652,5413,5649,5408,5645,5403,5641, 5399,5635; PU5581,5507;PD5581,5654,5514,5551,5603,5551; PU5898,4836;PD5895,4844,5889,4853,5884,4859,5875,4865,5866,4868,5860,4869, 5851,4869,5845,4868,5837,4865,5828,4859,5822,4853,5816,4844,5813,4836, 5812,4830,5812,4762,5813,4756,5816,4748,5822,4739,5828,4733,5837,4727, 5845,4724,5851,4723,5860,4723,5866,4724,5875,4727,5884,4733,5889,4739, 5895,4748,5898,4756; PU5942,4748;PD5948,4739,5954,4733,5963,4727,5971,4724,5977,4723,5986,4723, 5992,4724,6001,4727,6010,4733,6016,4739,6021,4748,6024,4756,6024,4762, 6024,4768,6021,4777,6016,4786,6010,4792,6001,4797,5992,4800,5986,4802, 5977,4802,5986,4802,5994,4803,6001,4806,6007,4811,6011,4815,6016,4821, 6018,4828,6018,4836,6018,4843,6016,4850,6011,4856,6007,4861,6001,4865, 5994,4868,5986,4869,5977,4869,5970,4868,5963,4865,5957,4861,5952,4856, 5948,4850; PU6068,4748;PD6074,4739,6080,4733,6089,4727,6098,4724,6103,4723,6112,472 0.23 13.271 3 39 0.53 26 0.80 0.61 0.56 1.000 148 .149 24 -0.15 -0.30 0.08 0.48 0.47 0.25 13.231 3 46 0.55 28 0.80 0.61 0.56 1.000 149 .150 24 -0.13 -0.31 -0.11 0.52 0.48 0.39 6.3205 2 63 0.47 25 0.80 0.61 0.56 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (408 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 408 0 408 7.6415 0.9387 5.331 44.489 A B C Alpha Beta Gamma Vol 9.4727 23.2201 27.2346 90.000 121.321 90.000 5117.45 0.0027 0.0072 0.0099 0.000 0.008 0.000 4.85 Corrected for goodness of fit: 0.0079 0.0205 0.0283 0.000 0.023 0.000 13.87 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.688 56.063 -116.474 Goniometer zeros (deg): 0.0000 0.2976 0.0000 -0.1564 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.0121 0.0420 0.0589 0.4621 0.4540 0.2470 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.11026e+04 9.74495e+03 2.86 7 0 Background pixels updated = 87.66% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 150 .151 24 -0.20 -0.25 0.15 0.50 0.45 0.42 21.606 4 46 0.54 31 0.80 0.61 0.56 1.000 151 .152 41 -0.18 -0.27 0.17 0.39 0.50 0.33 15.908 3 49 0.51 28 0.80 0.61 0.56 1.000 152 .153 28 -0.09 -0.28 0.23 0.45 0.59 0.42 31.771 4 36 0.53 23 0.80 0.61 0.57 1.000 153 .154 32 0.08 -0.13 0.15 0.50 0.59 0.31 10.013 2 63 0.50 29 0.80 0.61 0.57 1.000 154 .155 35 -0.23 -0.38 0.15 0.49 0.58 0.39 24.294 5 57 0.53 29 0.80 0.61 0.57 1.000 155 .156 27 -0.28 -0.38 -0.01 0.52 0.56 0.29 14.333 3 52 0.49 25 0.80 0.61 0.57 1.000 156 .157 28 -0.28 -0.45 0.12 0.47 0.62 0.44 56.955 7 43 0.59 27 0.80 0.61 0.57 1.000 157 .158 34 -0.12 -0.23 0.06 0.49 0.53 0.34 12.722 3 68 0.47 29 0.81 0.62 0.59 1.000 158 .159 20 -0.27 -0.28 -0.04 0.53 0.54 0.22 2.1066 1 70 0.34 28 0.81 0.62 0.59 1.000 159 .160 22 -0.13 -0.31 0.13 0.38 0.52 0.36 13.143 3 45 0.47 24 0.81 0.62 0.59 1.000 Background pixels updated = 87.10% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 160 .161 33 -0.11 -0.27 0.17 0.37 0.63 0.33 12.227 3 61 0.51 28 0.81 0.62 0.59 1.000 161 .162 38 -0.17 -0.31 0.19 0.51 0.60 0.49 20.908 4 50 0.54 28 0.81 0.62 0.59 1.000 162 .163 28 -0.15 -0.39 0.22 0.41 0.56 0.42 28.894 4 64 0.55 29 0.81 0.62 0.59 1.000 163 .164 28 -0.15 -0.25 0.13 0.41 0.52 0.34 22.095 4 46 0.56 28 0.81 0.62 0.59 1.000 164 .165 27 -0.21 -0.45 0.17 0.54 0.64 0.33 14.792 3 52 0.53 26 0.81 0.63 0.59 1.000 165 .166 31 -0.20 -0.39 0.17 0.51 0.53 0.43 24.163 4 42 0.60 26 0.81 0.63 0.59 1.000 166 .167 33 -0.23 -0.30 0.19 0.52 0.63 0.39 23.730 4 48 0.57 26 0.81 0.63 0.59 1.000 167 .168 26 -0.11 -0.24 0.11 0.43 0.59 0.27 15.204 3 46 0.55 25 0.81 0.63 0.59 1.000 168 .169 23 -0.33 -0.28 0.04 0.51 0.67 0.32 21.759 3 57 0.52 25 0.81 0.63 0.59 1.000 169 .170 35 -0.13 -0.23 0.13 0.42 0.54 0.32 12.808 2 66 0.50 26 0.82 0.64 0.59 1.000 170 .171 35 -0.14 -0.43 0.18 0.40 0.65 0.38 22.756 4 34 0.66 29 0.82 0.64 0.59 1.000 171 .172 26 -0.03 -0.31 0.08 0.42 0.51 0.34 10.584 3 54 0.50 28 0.82 0.64 0.60 1.000 172 .173 22 -0.28 -0.37 0.15 0.50 0.60 0.31 13.409 3 50 0.54 26 0.82 0.64 0.60 1.000 173 .174 31 -0.04 -0.23 0.09 0.41 0.52 0.37 19.457 3 61 0.53 26 0.82 0.65 0.60 1.000 174 .175 28 -0.10 -0.19 0.04 0.43 0.49 0.34 16.463 3 64 0.53 26 0.82 0.65 0.60 1.000 175 .176 23 -0.13 -0.32 0.15 0.46 0.57 0.37 22.204 4 43 0.58 22 0.82 0.65 0.60 1.000 176 .177 31 -0.14 -0.25 0.09 0.47 0.44 0.30 5.3341 2 55 0.49 29 0.82 0.65 0.60 1.000 177 .178 37 -0.15 -0.32 0.19 0.48 0.67 0.40 31.567 6 41 0.62 28 0.82 0.65 0.60 1.000 178 .179 30 0.02 -0.20 0.19 0.57 0.47 0.30 12.540 3 53 0.50 29 0.82 0.65 0.60 1.000 179 .180 30 -0.15 -0.41 0.18 0.46 0.69 0.38 13.462 3 50 0.65 27 0.82 0.66 0.60 1.000 Background pixels updated = 86.92% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 180 .181 32 -0.13 -0.37 0.23 0.49 0.55 0.53 19.362 4 56 0.56 29 0.82 0.66 0.60 1.000 181 .182 23 -0.12 -0.27 0.16 0.37 0.52 0.50 63.776 6 57 0.56 27 0.82 0.66 0.60 1.000 182 .183 29 -0.02 -0.32 0.17 0.38 0.60 0.28 17.353 3 45 0.60 26 0.82 0.66 0.60 1.000 183 .184 27 -0.08 -0.21 0.16 0.27 0.56 0.31 10.820 3 44 0.53 23 0.82 0.66 0.60 1.000 184 .185 32 -0.14 -0.32 0.10 0.48 0.60 0.42 25.879 4 53 0.56 26 0.83 0.66 0.60 1.000 185 .186 26 -0.22 -0.24 0.06 0.51 0.57 0.27 9.6922 3 50 0.50 33 0.83 0.66 0.60 1.000 186 .187 27 -0.08 -0.20 0.08 0.41 0.50 0.39 11.914 2 67 0.53 25 0.83 0.66 0.60 1.000 187 .188 38 -0.03 -0.32 0.09 0.54 0.57 0.34 8.4243 2 61 0.53 29 0.83 0.66 0.60 1.000 188 .189 16 -0.19 -0.51 0.19 0.44 0.69 0.42 12.940 3 38 0.61 21 0.83 0.66 0.60 1.000 189 .190 35 -0.14 -0.35 0.18 0.47 0.61 0.35 13.865 3 51 0.57 27 0.83 0.66 0.60 1.000 190 .191 29 -0.13 -0.33 0.27 0.40 0.60 0.46 19.394 4 38 0.59 27 0.83 0.67 0.61 1.000 191 .192 28 -0.01 -0.25 0.20 0.27 0.55 0.37 15.062 3 54 0.55 28 0.83 0.67 0.61 1.000 192 .193 32 -0.18 -0.45 0.10 0.64 0.66 0.33 11.481 2 59 0.50 25 0.83 0.67 0.61 1.000 193 .194 27 -0.18 -0.29 0.22 0.45 0.44 0.38 27.787 5 41 0.61 30 0.83 0.67 0.61 1.000 194 .195 32 -0.14 -0.27 0.08 0.55 0.52 0.34 12.422 3 56 0.48 29 0.83 0.67 0.61 1.000 195 .196 31 -0.06 -0.34 0.11 0.33 0.61 0.35 12.803 3 55 0.59 30 0.83 0.67 0.61 1.000 196 .197 31 -0.05 -0.25 0.18 0.38 0.53 0.33 8.3478 2 52 0.48 27 0.83 0.67 0.61 1.000 197 .198 25 0.00 -0.31 0.24 0.45 0.57 0.37 12.186 3 48 0.57 24 0.83 0.67 0.61 1.000 198 .199 32 -0.04 -0.34 0.09 0.38 0.56 0.33 10.794 2 69 0.52 26 0.83 0.67 0.60 1.000 199 .200 27 -0.25 -0.34 0.09 0.50 0.58 0.41 12.389 3 59 0.53 27 0.83 0.67 0.60 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.6441 0.9387 5.329 44.491 A B C Alpha Beta Gamma Vol 9.4723 23.2152 27.2960 90.000 121.279 90.000 5129.97 0.0028 0.0074 0.0096 0.000 0.007 0.000 4.82 Corrected for goodness of fit: 0.0090 0.0237 0.0311 0.000 0.023 0.000 15.56 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.515 56.009 -116.487 Goniometer zeros (deg): 0.0000 0.2947 0.0000 -0.1823 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.0129 -0.1951 0.0580 0.4548 0.4820 0.2270 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.37010e+04 1.25626e+04 3.23 3 0 BG snapshot written to ./work/bgsnap03.001 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 682 InitialProfileWt = 0.333 Averaged profile Sum = 0.997581; Maximum = 0.0319974 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 1 0 0 0 1 2 4 5 4 1 1 0 0 0 1 1 2 1 0 0 0 0 1 2 7 10 6 2 0 0 0 1 5 17 25 16 5 1 0 0 0 1 4 5 3 1 0 0 0 1 5 19 28 15 4 1 0 0 3 11 43 69 41 11 2 0 0 0 1 4 6 3 1 0 0 0 1 7 23 32 16 4 1 0 0 3 14 48 74 42 11 2 0 0 0 1 2 3 1 0 0 0 0 1 4 11 14 7 2 0 0 0 2 8 23 32 18 6 2 0 0 0 0 1 1 0 0 0 0 0 0 1 3 3 2 1 0 0 0 1 3 6 8 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 5 7 6 3 1 0 0 0 2 4 6 6 3 1 0 0 0 1 2 4 4 2 1 0 0 2 7 21 35 27 10 3 0 0 2 6 16 30 27 11 3 1 0 1 3 8 15 14 7 2 0 0 3 14 53 98 69 20 4 0 0 3 12 40 82 67 22 5 1 0 2 7 19 37 33 13 3 0 0 4 16 56100 69 21 4 0 1 4 14 43 82 66 23 5 1 0 2 8 22 39 34 14 3 0 0 3 10 28 42 29 11 3 0 0 3 9 23 37 30 13 4 0 0 2 6 14 22 19 9 3 0 0 1 4 9 11 9 4 1 0 0 1 4 9 12 10 5 2 0 0 1 3 6 8 7 4 2 0 0 0 1 2 3 2 1 0 0 0 0 1 2 3 3 2 1 0 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 4 3 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 6 9 8 4 2 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 8 11 10 5 2 0 0 0 1 2 3 2 1 0 0 0 0 0 0 1 0 0 0 0 0 1 3 6 8 7 4 1 0 0 0 1 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 3 2 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 87.14% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 200 .201 27 0.08 -0.32 0.35 0.40 0.58 0.60 37.169 6 63 0.52 30 0.83 0.67 0.60 1.000 201 .202 33 -0.06 -0.35 0.22 0.31 0.64 0.35 17.604 3 55 0.52 29 0.83 0.66 0.60 1.000 202 .203 35 0.02 -0.26 0.18 0.44 0.62 0.32 6.8751 2 60 0.52 28 0.83 0.66 0.60 1.000 203 .204 24 -0.10 -0.14 0.08 0.42 0.64 0.38 11.283 2 58 0.49 27 0.83 0.66 0.60 1.000 204 .205 25 -0.11 -0.14 0.05 0.51 0.51 0.36 6.0952 2 64 0.51 26 0.83 0.67 0.60 1.000 205 .206 39 0.09 -0.36 0.08 0.43 0.60 0.44 18.808 4 54 0.54 28 0.83 0.67 0.60 1.000 206 .207 22 0.22 -0.29 0.21 0.49 0.62 0.37 7.3951 3 64 0.49 29 0.83 0.67 0.60 1.000 207 .208 33 0.12 -0.30 0.21 0.39 0.63 0.40 12.982 3 58 0.52 25 0.83 0.67 0.60 1.000 208 .209 32 0.03 -0.43 0.20 0.44 0.60 0.39 15.303 3 59 0.49 27 0.83 0.67 0.60 1.000 209 .210 33 -0.04 -0.38 0.19 0.34 0.61 0.37 20.298 4 42 0.60 30 0.83 0.67 0.60 1.000 210 .211 22 -0.11 -0.43 0.13 0.39 0.67 0.31 10.010 2 50 0.49 30 0.83 0.66 0.60 1.000 211 .212 36 0.03 -0.32 0.11 0.43 0.54 0.38 23.318 3 61 0.50 26 0.82 0.66 0.60 1.000 212 .213 25 0.02 -0.59 0.24 0.28 0.77 0.36 29.336 5 36 0.62 26 0.82 0.66 0.60 1.000 213 .214 25 0.07 -0.53 0.40 0.39 0.75 0.50 32.179 6 36 0.65 26 0.82 0.67 0.60 1.000 214 .215 36 0.05 -0.29 0.07 0.49 0.52 0.30 6.2222 2 72 0.43 27 0.82 0.67 0.60 1.000 215 .216 28 0.03 -0.46 0.17 0.39 0.67 0.36 8.7148 2 43 0.55 30 0.82 0.67 0.60 1.000 216 .217 26 0.08 -0.19 0.11 0.44 0.57 0.29 12.330 3 58 0.51 29 0.82 0.67 0.60 1.000 217 .218 32 0.06 -0.15 0.10 0.54 0.57 0.47 9.2369 2 78 0.42 27 0.82 0.67 0.60 1.000 218 .219 29 0.13 -0.46 0.19 0.48 0.67 0.37 21.736 3 48 0.55 24 0.82 0.67 0.60 1.000 219 .220 21 0.07 -0.57 0.25 0.40 0.78 0.42 21.217 4 43 0.59 23 0.82 0.67 0.60 1.000 Background pixels updated = 85.80% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 220 .221 43 0.05 -0.43 0.13 0.43 0.86 0.43 11.447 3 65 0.50 26 0.82 0.67 0.60 1.000 221 .222 28 -0.04 -0.36 0.10 0.46 0.53 0.35 9.9208 3 61 0.52 29 0.82 0.67 0.60 1.000 222 .223 25 0.08 -0.06 0.16 0.53 0.46 0.47 12.379 3 60 0.52 27 0.82 0.67 0.60 1.000 223 .224 33 -0.00 -0.22 0.14 0.49 0.74 0.47 17.347 4 52 0.51 30 0.82 0.67 0.60 1.000 224 .225 24 0.25 -0.47 0.20 0.56 0.74 0.41 16.996 3 50 0.59 24 0.82 0.67 0.60 1.000 225 .226 26 -0.14 -0.37 0.13 0.38 0.63 0.35 7.0657 2 38 0.57 26 0.82 0.67 0.60 1.000 226 .227 40 0.01 -0.38 0.18 0.40 0.57 0.39 34.286 6 50 0.57 26 0.82 0.67 0.60 1.000 227 .228 23 0.14 -0.28 0.21 0.47 0.51 0.43 23.424 5 57 0.52 26 0.82 0.67 0.60 1.000 228 .229 25 0.11 -0.36 0.07 0.41 0.65 0.31 7.9287 2 68 0.48 26 0.82 0.67 0.59 1.000 229 .230 33 -0.02 -0.27 0.08 0.52 0.72 0.29 41.120 5 58 0.55 26 0.82 0.67 0.59 1.000 230 .231 31 0.02 -0.34 0.23 0.38 0.68 0.39 11.058 3 52 0.58 28 0.81 0.67 0.59 1.000 231 .232 32 0.13 -0.27 0.25 0.32 0.67 0.38 21.336 4 53 0.60 26 0.81 0.67 0.59 1.000 232 .233 26 0.06 -0.18 0.10 0.33 0.38 0.25 4.4456 2 65 0.40 26 0.81 0.67 0.59 1.000 233 .234 23 -0.03 -0.26 0.09 0.39 0.52 0.33 7.4588 2 65 0.52 28 0.81 0.67 0.58 1.000 234 .235 35 0.05 -0.23 0.09 0.40 0.55 0.35 26.721 5 49 0.57 29 0.81 0.67 0.58 1.000 235 .236 30 0.03 -0.27 0.07 0.45 0.61 0.37 8.8818 2 67 0.54 34 0.81 0.67 0.57 1.000 236 .237 29 0.04 -0.35 0.11 0.37 0.73 0.29 10.921 3 45 0.56 28 0.81 0.67 0.57 1.000 237 .238 29 0.09 -0.22 0.09 0.41 0.58 0.38 38.447 4 66 0.47 29 0.81 0.67 0.57 1.000 238 .239 32 0.08 -0.28 0.14 0.48 0.57 0.35 9.8260 3 53 0.50 27 0.81 0.67 0.57 1.000 239 .240 25 0.16 -0.51 0.23 0.41 0.75 0.41 18.805 4 56 0.59 31 0.81 0.67 0.57 1.000 Background pixels updated = 86.52% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 240 .241 36 -0.02 -0.33 0.11 0.45 0.62 0.26 7.5872 2 67 0.47 27 0.81 0.67 0.57 1.000 241 .242 27 0.07 -0.58 0.16 0.41 0.81 0.35 13.673 4 41 0.61 29 0.81 0.66 0.57 1.000 242 .243 24 0.09 -0.29 0.03 0.51 0.54 0.39 7.0230 2 67 0.47 26 0.81 0.66 0.57 1.000 243 .244 31 -0.01 -0.28 0.26 0.42 0.59 0.41 19.917 4 52 0.51 25 0.81 0.66 0.57 1.000 244 .245 27 0.11 -0.43 1677696(kla00403.001) Maximum pixel ceiling(frame): 1677696(kla00403.001) Total spots predicted: 19390 Outside active pixel mask or within 5 pixels of frame edge: 1455* Spots with "unwanted" component(s): 0* Total "unwanted" components: 0* Spots outside frame limits: 149* Spots outside resolution limit: 5* Spots with absolute HKL > 511: 0* Spots below worst I/sigma threshold: 7* Spots exceeding dynamic range: 0* Spots with large Lorentz factor: 21* Collisions(same XY, adjacent frame): 0* Spots exceeding frame queue size: 77* Spots with too many spot components: 0* Spots left in Write-Behind Cache: 0* Close to inactive area (marked, but not excluded from output): 43 Good spots written: 17676 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 17676 Twin overlaps written: 0 Total spot components written: 17676 Average Intensity: 21.632 Average I/sigma: 7.075 % over "strong" threshold: 9.44 % less than 2 sigma: 48.43 % which spanned more than 1 frame: 70.21 Average X,Y,Z positional errors: 0.06 -0.09 -0.03 RMS X,Y,Z positional errors: 0.49 0.45 0.33 % X,Y,Z more than 0.5 pixel: 28.69 25.03 11.40 % X,Y,Z more than 1 pixel: 4.16 2.92 0.89 Avg % profile volume populated: 100.00 Avg % profile volume integrated: 14.55 X fraction of prof. volume used: 100.00 Y fraction of prof. volume used: 100.00 Z fraction of prof. volume used: 100.00 Max profile % on X boundaries: 2.36 Max profile % on Y boundaries: 1.78 Max profile % on Z boundaries: 29.98 Average spot shape correlation: 0.457 RMS spot shape correlation: 0.600 Profile Shape Correlation I/sigma from to Correl +/- # 0.00 1.00 0.20 0.203 5654 1.00 2.00 0.42 0.212 2907 2.00 4.00 0.66 0.210 4446 4.00 8.00 0.85 0.120 2358 8.00 16.00 0.92 0.064 1597 16.00 32.00 0.91 0.083 566 32.00 64.00 0.89 0.090 124 64.00 128.00 0.87 0.090 24 128.00 256.00 0.00 0.000 0 Write-behind Cache Diagnostics Entered in Write-Behind Cache: 0 Removed from WBC: 0 Partial overlaps from WBC: 0 Exceeding queue size from WBC: 0 With > 12 components from WBC: 0 Total integration time (sec): 22.000 Total time in cell LS (sec): 3.000 Per-frame integration time (sec): 0.028 Integration completed normally ======================== 04/27/11 14:11:22 Applying profile correlation filter from ./work/unsorted.raw to ./work/corrfilt.raw Scale of 1.107 will be applied to LS-fit intensities Number of reflections read: 17676 Number of LS-fit intensities scaled: 15365 Number rejected due to poor spot shape: 36 Number unwritable (I, sigma too large): 0 Number written: 17640 Sorting Reflection File ============================== 04/27/11 14:11:23 kla0040 Sorting input files: 1 ./work/corrfilt.raw Sorting to output file ./work/kla00403.raw Component 1 in sample 1 (1 in file): Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Beginning sort with 128MB memory requested... 17640 reflections read from file 1--./work/corrfilt.raw 17640 reflections written to ./work/kla00403.raw Computing Reflection File Statistics ========== 04/27/11 14:11:24 kla0040 ................................................................................... Statistics for reflections in kla00403.raw File is in BrukerAXS area detector ASCII format Number of lines read (incl comments) = 17640 Number of reflection records read = 17640 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 17640 Number of spot components used = 17640 ................................................................................... kla0040 Statistics for sample 1 of 1 in kla00403.raw Lattice: P (Primitive) Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Cell constants are constrained so that consistent sin(theta) is computed for symmetry equivalents. Components in the sample map (* marks current component) Component Wanted A B C Alpha Beta Gamma PointGp Constraints 1.1(1)* Y 9.479 23.117 27.252 90.000 121.392 90.000 2/mB Monoclinic B-uniq kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4 3 4 4 50.0 111.291 50.99 2.00 0.367 0.243 17.3 0.000 0.550 0.68-.33 .23-.16 .58 .52 .59 32.000 33 10 32 25 21.2 242.622 64.09 2.36 0.564 0.012 84.5 0.792 0.695 0.00 .08 .14 .01 .25 .37 .74 64.000 218 90 198 197 13.8 124.187 37.66 2.19 0.538 -0.003 24.9 0.555 1.123 0.59 .04 .12-.09 .26 .26 .57 96.000 441 180 402 402 14.5 100.929 26.77 2.14 0.581 0.007 19.0 0.191 1.225 1.22 .04 .04-.06 .30 .27 .51 128.000 679 260 617 619 18.0 61.066 16.00 2.06 0.558 -0.024 11.1 0.632 1.191 0.75 .07-.04-.06 .34 .34 .47 160.000 912 373 816 823 19.8 59.645 13.86 2.00 0.589 0.017 9.0 0.470 1.221 0.64 .08-.08-.05 .39 .40 .44 192.000 1171 458 1048 1029 24.0 45.995 10.56 1.95 0.598 -0.014 6.9 0.674 1.247 0.61 .08-.14-.05 .42 .46 .40 224.000 1391 538 1240 1170 30.1 29.268 7.15 1.92 0.603 -0.018 5.3 0.449 1.314 0.27 .10-.12-.03 .50 .54 .37 256.000 1628 612 1442 1279 38.1 21.837 5.51 1.89 0.553 0.031 3.5 0.337 1.142 0.63 .09-.17-.03 .47 .51 .32 288.000 1774 625 1577 1282 47.1 15.035 4.14 1.84 0.602 0.003 2.6 7.052 1.205 1.05 .07-.11-.03 .48 .49 .29 320.000 1913 596 1697 1213 51.9 11.687 3.35 1.78 0.563 0.009 2.0 0.000 1.173 0.00 .08-.14-.02 .51 .49 .27 352.000 1998 542 1770 1096 60.6 6.878 2.35 1.69 0.565 -0.010 1.3 0.000 1.176 0.00 .05-.11-.01 .50 .46 .27 384.000 2001 472 1794 944 63.8 5.143 2.02 1.57 0.581 -0.006 1.1 0.000 1.293 0.00 .04-.07-.01 .50 .44 .27 416.000 1966 406 1775 812 70.1 3.561 1.60 1.43 0.638 -0.003 0.8 0.000 1.343 0.00 .03-.04-.01 .52 .41 .26 448.000 1406 270 1245 534 75.5 2.692 1.23 1.34 0.623 0.000 0.7 0.000 1.256 0.00 .05-.03-.01 .58 .40 .28 480.000 105 13 102 30 79.0 1.722 0.81 1.22 0.640 -0.049 0.8 0.000 1.478 0.00 .09-.01-.00 .59 .36 .25 512.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 426 0 426 272 40.4 13.372 5.63 1.32 0.682 -0.056 5.8 0.902 0.000 0.00 .05-.10 .02 .34 .49 .25 32.000 827 16 825 567 45.7 12.028 4.83 1.49 0.589 0.008 4.1 3.446 0.831 0.00 .03-.09 .01 .39 .46 .24 64.000 989 79 987 664 42.6 16.113 5.70 1.57 0.488 0.042 3.5 4.245 1.383 0.00 .05-.11 .02 .47 .53 .26 96.000 1096 113 1090 738 47.1 18.752 6.30 1.64 0.577 0.006 4.3 1.410 1.473 0.00 .07-.09 .01 .47 .46 .31 128.000 1217 183 1206 820 47.6 20.353 6.45 1.70 0.585 0.015 5.4 0.390 1.691 1.05 .06-.06 .00 .45 .44 .33 160.000 1325 227 1311 875 46.9 25.907 7.41 1.75 0.548 -0.007 5.3 0.059 0.933 0.00 .09-.09-.01 .50 .45 .36 192.000 1415 334 1395 936 48.6 26.506 7.66 1.79 0.622 -0.005 7.3 0.714 1.160 0.27 .06-.08-.02 .51 .43 .38 224.000 1453 374 1423 939 48.2 32.863 9.17 1.83 0.508 0.066 4.3 1.829 1.138 0.68 .08-.07-.02 .54 .42 .40 256.000 1450 477 1413 941 53.5 25.485 6.66 1.98 0.640 -0.058 5.4 0.470 1.394 0.61 .05-.07-.07 .56 .46 .38 288.000 1408 515 1387 869 53.2 31.571 8.00 1.96 0.582 -0.002 5.2 0.392 1.190 0.66 .07-.09-.06 .51 .44 .36 320.000 1356 550 1346 810 52.3 23.576 6.52 1.89 0.592 -0.012 4.5 0.000 1.173 0.00 .07-.07-.04 .52 .44 .34 352.000 1252 590 1246 793 49.6 21.007 6.06 1.82 0.574 0.001 4.2 0.000 1.139 0.00 .06-.09-.05 .51 .46 .33 384.000 1125 581 1120 717 49.8 18.997 6.00 1.72 0.630 -0.014 5.0 0.803 1.338 0.75 .06-.10-.05 .46 .43 .30 416.000 1010 588 1005 666 48.2 16.406 5.57 1.65 0.586 -0.012 5.0 0.000 1.199 0.00 .04-.12-.04 .45 .47 .27 448.000 870 539 866 569 44.5 13.539 4.88 1.58 0.540 -0.038 3.8 0.497 1.080 0.53 .07-.16-.04 .39 .48 .24 480.000 421 282 421 283 47.0 9.906 4.22 1.42 0.629 -0.023 4.3 0.000 1.261 0.00 .05-.14-.01 .38 .45 .24 512.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 344 140 332 314 35.8 30.088 6.65 2.06 0.587 0.040 4.5 0.345 1.400 0.59 .11-.09-.06 .57 .51 .41 30.000 980 373 936 835 35.6 34.844 7.39 2.06 0.589 -0.031 4.9 0.447 1.256 0.27 .10-.12-.06 .53 .47 .42 60.000 1563 561 1476 1211 39.2 33.601 7.50 2.03 0.575 0.032 5.0 1.036 1.146 0.68 .08-.11-.05 .51 .48 .39 90.000 2024 683 1889 1482 44.2 29.912 7.30 1.98 0.576 -0.015 4.8 0.407 1.198 0.66 .09-.12-.04 .51 .47 .37 120.000 2452 760 2297 1635 47.1 26.687 7.31 1.91 0.570 0.027 4.5 0.067 1.237 1.22 .08-.09-.03 .49 .44 .35 150.000 2745 815 2586 1742 47.7 23.895 7.54 1.77 0.625 -0.034 5.9 0.570 1.287 0.59 .06-.10-.02 .46 .43 .33 180.000 2932 838 2772 1703 51.3 19.307 7.01 1.63 0.527 0.020 5.5 0.620 1.110 0.53 .04-.07-.02 .48 .48 .30 210.000 2826 771 2674 1585 53.9 11.243 4.58 1.47 0.573 -0.008 4.2 0.741 1.148 0.00 .05-.09-.01 .49 .44 .28 240.000 1377 406 1328 767 59.6 7.886 3.60 1.38 0.623 -0.062 4.3 1.014 1.144 0.68 .03-.06-.02 .43 .42 .25 270.000 397 101 389 185 68.3 5.594 2.68 1.21 0.581 0.060 3.4 0.000 1.296 0.00 .05-.03 .01 .43 .40 .22 300.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2419 1459 1881 2057 23.1 55.130 13.42 2.03 0.605 -0.030 10.0 0.465 1.231 0.64 .09-.08-.09 .41 .41 .42 2.000 6473 2663 5758 3591 60.7 9.301 2.96 1.72 0.575 0.006 1.7 0.337 1.173 0.63 .05-.10-.04 .52 .47 .28 3.000 2432 455 1845 2214 22.5 56.425 13.86 1.96 0.559 0.021 9.8 0.686 1.146 0.48 .06-.07-.01 .42 .46 .44 4.000 6316 871 5623 3597 55.9 9.382 3.33 1.58 0.571 0.013 2.1 7.052 1.220 1.05 .07-.09 .00 .50 .45 .29 5.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 3076 1140 2693 2502 38.1 33.315 7.34 2.04 0.582 0.009 4.9 0.478 1.206 0.53 .08-.10-.05 .52 .48 .40 2.000 2656 551 2513 1134 69.3 4.739 1.82 1.56 0.584 -0.005 0.9 0.000 1.235 0.00 .05-.07-.02 .56 .40 .30 3.000 3248 1342 3052 1671 65.4 6.178 2.19 1.64 0.634 -0.038 1.4 0.000 1.277 0.00 .04-.08-.03 .51 .46 .26 4.000 1748 1103 1606 1302 34.9 20.132 5.76 1.78 0.577 -0.004 3.8 0.497 1.187 0.53 .08-.18-.06 .41 .49 .27 5.000 854 601 722 750 16.9 63.126 16.17 1.98 0.587 -0.005 12.2 0.404 1.181 0.65 .10-.05-.08 .36 .33 .45 6.000 422 132 302 363 24.2 146.445 32.63 2.62 0.580 -0.011 25.5 0.599 1.193 0.64 .04 .08-.08 .38 .34 .62 7.000 847 106 725 796 16.6 62.129 16.19 1.90 0.550 0.016 11.6 0.569 1.149 0.00 .03-.04-.02 .32 .37 .43 8.000 1709 178 1550 1331 34.5 18.241 5.67 1.70 0.589 -0.011 4.1 0.467 1.478 0.00 .08-.14 .03 .45 .54 .29 9.000 3080 295 2892 1610 59.8 6.565 2.58 1.50 0.565 0.023 1.5 7.052 1.200 1.05 .06-.07 .00 .49 .44 .26 10.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.690 876 273 872 322 42.1 25.829 7.06 1.75 0.594 -0.067 7.1 0.308 1.329 0.00 .07 .09-.03 .38 .36 .23 31.776 877 329 877 340 41.3 23.281 6.40 1.75 0.541 0.015 7.292.245 1.059 0.00-.06-.04-.01 .41 .34 .24 61.861 888 378 888 396 44.7 24.067 6.95 1.74 0.576 0.033 6.9 0.000 1.237 0.72-.13-.14 .01 .45 .38 .24 91.947 879 430 879 457 44.7 23.023 6.83 1.75 0.607 -0.000 6.0 5.788 1.270 0.00-.17-.20 .07 .49 .45 .29 122.032 864 509 864 545 49.1 21.499 6.71 1.77 0.558 0.068 4.5 0.000 1.161 0.00-.20-.24 .09 .48 .49 .31 152.118 871 596 867 653 52.8 19.901 6.35 1.78 0.674 -0.055 5.4 0.000 1.276 0.00-.15-.31 .14 .47 .58 .37 182.203 884 660 880 749 54.3 15.455 5.19 1.78 0.681 -0.109 3.4 0.000 1.364 0.00-.05-.32 .15 .44 .59 .37 212.289 879 647 862 806 56.5 17.083 5.90 1.78 0.617 -0.047 3.2 0.000 1.186 0.00 .06-.33 .15 .44 .64 .38 242.374 888 546 861 826 56.1 17.026 5.87 1.76 0.668 -0.116 4.1 0.000 1.249 0.67 .17-.30 .12 .48 .58 .32 272.460 874 385 846 818 55.8 18.672 6.38 1.76 0.569 0.028 3.1 0.000 1.359 0.00 .25-.25 .08 .57 .53 .32 302.545 904 272 881 848 52.9 22.374 7.01 1.74 0.492 0.131 2.8 0.059 0.887 0.00 .30-.17 .03 .60 .43 .26 332.631 863 154 838 828 53.0 20.957 6.75 1.73 0.586 0.007 3.6 0.742 1.018 0.00 .26-.11-.03 .58 .42 .29 362.716 915 100 893 876 52.7 20.337 6.80 1.72 0.627 0.018 4.7 1.814 1.210 0.00 .26-.09-.08 .54 .39 .30 392.802 895 44 886 773 48.8 19.981 6.21 1.72 0.590 0.022 4.3 0.000 1.731 0.00 .29-.05-.12 .58 .35 .35 422.887 870 24 864 579 50.8 21.179 6.52 1.72 0.595 0.015 5.8 0.000 3.390 0.00 .23 .00-.17 .53 .38 .40 452.973 890 23 882 463 49.3 21.016 6.58 1.73 0.625 -0.061 6.5 0.337 0.746 0.00 .18 .06-.20 .47 .35 .41 483.058 886 12 874 357 43.8 25.698 7.32 1.73 0.537 0.030 10.2 0.000 4.105 0.00 .11 .08-.22 .43 .36 .43 513.144 882 10 872 281 42.7 25.152 7.07 1.73 0.579 -0.066 9.4 1.089 0.585 0.00 .04 .12-.20 .41 .40 .38 543.229 886 11 868 259 40.4 29.265 7.90 1.73 0.483 0.010 6.8 5.059 1.086 0.00-.07 .18-.16 .41 .42 .34 573.315 869 45 -!$. 0.9:0 0.653 .13./!">0+22>;!#>5 ;,$#.%;0&927#/ ))-)&56.#<' " .>!>31 245&58#"0.03.76)8?!'.%."+.-2714 2*,85'<*)#1 0>,.<6$& $#*; 0" 0?":! 0.5# .3&=-'(+"!?2=2 0.37. ,4-903 /= >; #*/"/4/>266 346 4 )607=161 .%>3- '0 '75 6 ?1*30>># 2 5'7!2" 13"54840.5180/04+&424(?$+0*"2.'%>:6=+202)!940>+/05# +>*40-*0=0>:87, '?%-610.#52 )5/.1!#;6% .&! >"/1.#># 0.5&37'1+5 ;478 5!()!!.05!33!329===070=440"#0>:.-?%%;3%<#.21)/;,*2# :&*&2=5); >=5 >"&6-'16&?4- 7)<3>!".#. ;>. *7. :>6. 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")0460!$*   $ >$ > *rOS[GROU^J@IHK\CUPTODUT:K\O*vYLKrKVkBBxuR\i*eRRz|]Ch*X8f]yzg@^\\zSGFS_OR&/LS9>EybIRC5>NE,A\*INY\ARSA *sNJCZ\B ~T\RSmNIAmTDI Si sIG wGaSICUgyni@arAN]UcQ@]UeBvtRykBor]vfMy|Yn*   *    *  *    *8     ;   8     2  ?<  $ >    '8 : $ = 38  $$    *  :*$Y[A :MY_PONV]T\N]W_P\KM_]@eNE]GZ]KLAAWW:d^ZUWScTIRCu\__mERS@i }QRrI c]I]*DzJzDg bO^ZM sO\WMu\heRisAzbCarMiaXz8 3     2*   $ * $wWZKV\ZAZD@GM\L]D]JPLHJ   *E^X:*fILTdEFpJBxtEEheC@cr]]hrMAma\Sz}@WFMsXI] uO_@Lk}QZwb\Lk}XCbUO]:$ *40 0.30 -0.18 -0.03 0.63 0.43 0.24 15.584 3 45 0.56 29 0.85 0.62 0.56 1.000 342 .343 28 0.42 -0.08 -0.03 0.69 0.37 0.25 42.771 5 29 0.60 30 0.85 0.62 0.56 1.000 343 .344 29 0.26 -0.05 -0.16 0.49 0.34 0.28 26.042 5 62 0.54 26 0.85 0.62 0.56 1.000 344 .345 23 0.34 -0.14 0.03 0.55 0.39 0.25 26.843 4 52 0.61 29 0.85 0.62 0.56 1.000 345 .346 26 0.24 -0.06 -0.01 0.55 0.42 0.33 16.219 2 58 0.51 25 0.85 0.62 0.56 1.000 346 .347 30 0.37 -0.16 0.01 0.55 0.37 0.28 13.069 3 40 0.60 28 0.85 0.62 0.56 1.000 347 .348 33 0.15 -0.11 -0.06 0.59 0.38 0.27 9.0374 2 64 0.47 29 0.86 0.62 0.56 1.000 348 .349 37 0.29 -0.09 -0.07 0.55 0.45 0.25 24.710 4 57 0.57 26 0.86 0.62 0.56 1.000 349 .350 34 0.21 -0.12 -0.05 0.57 0.37 0.35 23.346 4 56 0.59 30 0.85 0.62 0.56 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.7628 1.1041 5.248 37.552 A B C Alpha Beta Gamma Vol 9.4849 23.1255 27.3230 90.000 121.533 90.000 5108.16 0.0025 0.0073 0.0085 0.000 0.006 0.000 4.46 Corrected for goodness of fit: 0.0069 0.0198 0.0231 0.000 0.017 0.000 12.05 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.264 55.817 -116.389 Goniometer zeros (deg): 0.0000 0.1598 0.0000 -0.2458 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.5805 -0.5990 0.0577 0.2699 0.5941 0.1263 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.10980e+04 8.94517e+03 2.70 7 0 Background pixels updated = 86.32% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 350 .351 25 0.23 -0.09 -0.03 0.41 0.45 0.32 28.455 4 52 0.61 30 0.85 0.62 0.56 1.000 351 .352 27 0.36 -0.15 -0.04 0.58 0.34 0.31 46.451 6 48 0.66 26 0.85 0.62 0.56 1.000 352 .353 29 0.13 0.04 0.00 0.49 0.42 0.27 10.202 2 72 0.52 26 0.85 0.62 0.56 1.000 353 .354 22 0.15 0.03 -0.02 0.55 0.35 0.13 11.904 3 55 0.56 24 0.85 0.62 0.56 1.000 354 .355 29 0.18 -0.11 -0.09 0.69 0.35 0.27 18.749 4 38 0.63 25 0.85 0.62 0.56 1.000 355 .356 35 0.21 -0.17 0.01 0.49 0.41 0.26 3.8452 1 63 0.49 24 0.85 0.62 0.56 1.000 356 .357 29 0.14 -0.06 0.04 0.53 0.40 0.18 3.4102 1 76 0.46 25 0.85 0.62 0.56 1.000 357 .358 21 0.26 -0.13 -0.13 0.59 0.36 0.36 15.206 4 43 0.66 23 0.85 0.62 0.56 1.000 358 .359 35 0.27 -0.07 -0.05 0.57 0.39 0.27 15.141 3 51 0.58 27 0.85 0.62 0.56 1.000 359 .360 29 0.20 -0.06 0.04 0.55 0.41 0.26 10.251 3 55 0.56 27 0.85 0.62 0.56 1.000 Background pixels updated = 86.33% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 360 .361 23 0.30 -0.09 -0.05 0.66 0.38 0.25 22.299 4 52 0.61 26 0.86 0.62 0.56 1.000 361 .362 22 0.43 -0.24 -0.11 0.62 0.38 0.35 43.337 7 32 0.76 32 0.86 0.62 0.56 1.000 362 .363 25 0.21 0.01 -0.06 0.60 0.39 0.31 21.016 3 60 0.56 29 0.86 0.62 0.56 1.000 363 .364 33 0.43 -0.07 -0.01 0.65 0.33 0.26 21.602 4 45 0.62 29 0.86 0.62 0.56 1.000 364 .365 41 0.10 -0.06 -0.04 0.53 0.52 0.33 9.4869 2 63 0.49 26 0.86 0.62 0.57 1.000 365 .366 34 0.20 -0.22 -0.06 0.53 0.48 0.24 13.243 2 62 0.58 28 0.86 0.62 0.57 1.000 366 .367 27 0.28 -0.10 -0.15 0.65 0.39 0.30 29.214 5 48 0.60 29 0.86 0.62 0.57 1.000 367 .368 24 0.49 -0.07 -0.18 0.62 0.31 0.35 44.814 7 38 0.64 28 0.86 0.62 0.57 1.000 368 .369 32 0.20 -0.02 -0.04 0.48 0.46 0.30 9.8427 2 66 0.53 28 0.86 0.62 0.57 1.000 369 .370 34 0.26 -0.04 -0.15 0.51 0.37 0.32 77.134 6 41 0.65 32 0.86 0.62 0.57 1.000 370 .371 24 0.18 -0.16 -0.02 0.49 0.42 0.28 30.716 6 58 0.56 30 0.86 0.62 0.57 1.000 371 .372 32 0.24 -0.14 -0.07 0.59 0.36 0.25 10.973 2 50 0.59 23 0.86 0.62 0.57 1.000 372 .373 31 0.31 -0.11 -0.03 0.56 0.36 0.32 12.860 3 52 0.58 28 0.86 0.62 0.57 1.000 373 .374 41 0.14 -0.04 -0.11 0.53 0.29 0.31 19.140 4 61 0.55 27 0.86 0.62 0.57 1.000 374 .375 27 0.08 -0.08 -0.14 0.46 0.44 0.29 8.6082 2 56 0.56 29 0.86 0.62 0.57 1.000 375 .376 24 0.25 -0.06 -0.16 0.55 0.36 0.29 20.604 4 58 0.58 30 0.86 0.62 0.57 1.000 376 .377 33 0.18 -0.05 0.03 0.39 0.36 0.28 6.8807 2 67 0.50 28 0.86 0.62 0.57 1.000 377 .378 27 0.33 -0.06 -0.06 0.53 0.29 0.27 16.366 4 37 0.65 26 0.86 0.62 0.57 1.000 378 .379 27 0.36 -0.04 -0.05 0.48 0.35 0.30 10.276 2 59 0.47 27 0.86 0.62 0.57 1.000 379 .380 27 0.29 -0.07 -0.12 0.50 0.38 0.27 19.413 4 44 0.67 29 0.86 0.62 0.57 1.000 Background pixels updated = 86.41% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 380 .381 38 0.12 -0.05 -0.12 0.47 0.37 0.31 14.932 3 50 0.55 29 0.86 0.62 0.57 1.000 381 .382 32 0.17 -0.13 -0.12 0.56 0.41 0.32 24.767 5 56 0.62 29 0.86 0.62 0.57 1.000 382 .383 32 0.16 -0.25 -0.11 0.57 0.46 0.25 28.036 3 63 0.53 27 0.86 0.62 0.57 1.000 383 .384 29 0.31 -0.24 -0.01 0.50 0.48 0.19 16.088 3 59 0.57 28 0.86 0.62 0.57 1.000 384 .385 24 0.27 -0.10 -0.17 0.48 0.50 0.28 13.547 3 54 0.64 26 0.86 0.62 0.57 1.000 385 .386 27 0.45 -0.10 -0.09 0.58 0.38 0.41 39.343 6 33 0.67 32 0.86 0.62 0.57 1.000 386 .387 37 0.22 -0.06 -0.08 0.43 0.31 0.32 28.548 5 57 0.57 28 0.86 0.62 0.57 1.000 387 .388 32 0.32 -0.07 -0.05 0.53 0.30 0.27 17.181 3 56 0.54 26 0.86 0.62 0.57 1.000 388 .389 30 0.34 -0.10 -0.01 0.65 0.36 0.31 11.676 2 53 0.53 26 0.86 0.62 0.57 1.000 389 .390 28 0.40 -0.07 -0.13 0.55 0.31 0.25 13.546 3 36 0.66 30 0.86 0.62 0.57 1.000 390 .391 28 0.43 -0.14 0.01 0.66 0.38 0.31 8.9159 2 50 0.58 29 0.86 0.62 0.57 1.000 391 .392 26 0.29 -0.10 -0.10 0.48 0.40 0.37 15.263 3 54 0.60 29 0.86 0.62 0.57 1.000 392 .393 27 0.32 -0.07 -0.00 0.56 0.44 0.25 10.056 3 48 0.61 31 0.86 0.62 0.57 1.000 393 .394 37 0.27 -0.01 -0.03 0.49 0.32 0.34 9.0670 3 54 0.52 25 0.86 0.62 0.57 1.000 394 .395 27 0.28 0.04 -0.13 0.59 0.45 0.40 18.369 3 52 0.52 25 0.86 0.62 0.57 1.000 395 .396 31 0.40 -0.02 -0.09 0.61 0.29 0.33 19.832 4 42 0.62 26 0.86 0.62 0.57 1.000 396 .397 30 0.12 0.01 -0.06 0.68 0.37 0.29 9.6734 2 50 0.52 28 0.86 0.62 0.57 1.000 397 .398 26 0.51 -0.03 -0.23 0.71 0.33 0.34 29.661 5 35 0.69 24 0.86 0.62 0.57 1.000 398 .399 22 0.18 0.07 -0.02 0.46 0.33 0.36 5.9440 2 64 0.55 26 0.86 0.62 0.57 1.000 399 .400 30 0.23 -0.08 -0.13 0.63 0.40 0.41 13.092 3 53 0.55 25 0.86 0.62 0.57 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 6.6423 1.1217 6.134 36.940 A B C Alpha Beta Gamma Vol 9.4793 23.1171 27.2535 90.000 121.618 90.000 5085.64 0.0021 0.0064 0.0075 0.000 0.007 0.000 3.83 Corrected for goodness of fit: 0.0053 0.0162 0.0189 0.000 0.017 0.000 9.61 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.325 55.812 -116.367 Goniometer zeros (deg): 0.0000 0.0790 0.0000 -0.2201 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.6561 -0.5718 0.0565 0.2055 0.6040 0.1880 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 9.87579e+03 7.73982e+03 2.51 12 0 BG snapshot written to ./work/bgsnap03.003 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1179 InitialProfileWt = 0.333 Averaged profile Sum = 0.998236; Maximum = 0.0331827 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 0 1 3 5 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 2 1 0 0 0 2 8 14 12 7 3 1 0 0 0 0 0 1 0 0 0 0 0 1 2 4 4 3 1 0 0 0 3 9 17 16 10 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 2 1 0 0 0 2 5 10 10 7 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 2 4 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 3 2 1 0 0 0 1 2 4 4 3 2 0 0 0 1 2 3 4 3 2 1 0 0 2 7 13 12 7 3 1 0 1 3 9 17 18 11 5 1 0 0 2 7 14 16 10 4 1 0 1 5 18 37 36 18 7 2 0 1 7 26 60 61 30 10 3 0 1 5 21 53 59 29 9 3 0 1 6 24 51 50 25 9 2 0 1 9 37 90 94 43 13 3 1 1 7 32 88100 45 12 3 0 1 4 14 29 30 17 7 2 0 1 6 23 51 55 29 10 3 0 1 5 20 52 62 31 9 2 0 0 2 5 9 10 7 3 1 0 0 3 7 15 16 10 4 1 0 0 2 6 14 17 10 4 2 0 0 1 1 2 3 2 1 0 0 0 1 2 3 4 3 1 0 0 0 0 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 1 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 3 7 8 6 3 1 0 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 3 10 27 32 17 5 2 0 0 1 3 7 10 5 2 1 0 0 0 0 1 1 1 0 0 0 0 3 16 49 62 29 7 2 0 0 1 5 15 20 10 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 32 42 21 6 2 0 0 1 3 11 15 8 2 1 0 0 0 0 1 2 1 0 0 0 0 1 4 9 11 7 3 1 0 0 0 1 3 4 3 1 1 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 2 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 86.35% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 400 .401 34 0.19 -0.05 -0.16 0.56 0.32 0.39 25.749 4 53 0.59 24 0.86 0.62 0.57 1.000 401 .402 34 0.13 -0.03 -0.13 0.51 0.41 0.31 7.8220 2 62 0.52 27 0.86 0.62 0.58 1.000 402 .403 23 0.28 0.05 -0.15 0.58 0.28 0.37 25.006 4 61 0.52 27 0.86 0.62 0.58 1.000 403 .404 32 0.24 -0.08 -0.17 0.58 0.29 0.37 26.117 6 34 0.72 30 0.86 0.62 0.58 1.000 404 .405 27 0.24 -0.06 -0.13 0.53 0.27 0.36 23.208 3 48 0.56 28 0.86 0.62 0.58 1.000 405 .406 33 0.42 -0.05 -0.09 0.57 0.36 0.36 19.004 3 55 0.56 26 0.86 0.62 0.58 1.000 406 .407 30 0.37 -0.06 -0.09 0.63 0.29 0.27 18.902 3 43 0.62 25 0.86 0.62 0.58 1.000 407 .408 18 0.38 -0.29 -0.07 0.50 0.36 0.27 17.549 4 33 0.63 26 0.86 0.62 0.58 1.000 408 .409 26 0.36 -0.12 -0.10 0.56 0.34 0.29 14.229 3 35 0.68 27 0.86 0.62 0.58 1.000 409 .410 31 0.26 -0.06 -0.26 0.62 0.41 0.39 27.231 4 48 0.62 25 0.86 0.62 0.58 1.000 410 .411 41 0.40 -0.24 -0.11 0.55 0.48 0.32 10.698 3 54 0.59 28 0.86 0.62 0.58 1.000 411 .412 26 0.24 0.00 -0.04 0.49 0.40 0.43 11.012 3 62 0.50 27 0.86 0.62 0.58 1.000 412 .413 31 0.24 -0.08 -0.16 0.47 0.35 0.41 18.097 4 48 0.63 26 0.86 0.62 0.58 1.000 413 .414 30 0.27 0.00 -0.22 0.47 0.31 0.40 42.934 5 37 0.68 25 0.86 0.62 0.58 1.000 414 .415 27 0.39 0.02 -0.11 0.63 0.33 0.33 26.378 4 48 0.59 28 0.86 0.62 0.58 1.000 415 .416 34 0.18 0.00 -0.04 0.46 0.32 0.31 7.8064 2 59 0.57 30 0.86 0.62 0.58 1.000 416 .417 27 0.51 -0.17 -0.14 0.88 0.52 0.39 32.198 5 41 0.62 27 0.86 0.62 0.58 1.000 417 .418 37 0.27 -0.02 -0.10 0.59 0.29 0.43 20.666 3 51 0.56 26 0.86 0.63 0.58 1.000 418 .419 26 0.35 -0.13 -0.08 0.59 0.39 0.22 15.097 3 38 0.67 29 0.86 0.63 0.58 1.000 419 .420 31 0.16 0.02 -0.14 0.46 0.26 0.30 10.233 3 52 0.55 25 0.86 0.63 0.58 1.000 Background pixels updated = 87.16% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 420 .421 22 0.35 -0.05 -0.12 0.55 0.28 0.32 26.875 5 41 0.66 32 0.86 0.63 0.58 1.000 421 .422 44 0.28 0.05 -0.18 0.58 0.30 0.46 29.913 5 43 0.62 29 0.86 0.63 0.58 1.000 422 .423 29 0.34 -0.05 -0.16 0.62 0.37 0.34 26.372 4 45 0.64 28 0.86 0.63 0.58 1.000 423 .424 25 0.29 -0.05 -0.10 0.63 0.31 0.20 6.2763 2 60 0.50 29 0.86 0.63 0.58 1.000 424 .425 32 0.25 -0.07 -0.09 0.49 0.36 0.26 8.4338 2 53 0.58 25 0.86 0.63 0.59 1.000 425 .426 29 0.23 -0.06 -0.14 0.61 0.30 0.40 15.206 4 34 0.63 24 0.86 0.63 0.60 1.000 426 .427 27 0.35 -0.12 -0.13 0.60 0.42 0.38 37.665 5 41 0.60 27 0.86 0.63 0.60 1.000 427 .428 26 0.22 -0.06 -0.12 0.47 0.37 0.40 13.152 3 58 0.58 26 0.86 0.63 0.60 1.000 428 .429 41 0.19 0.02 -0.17 0.59 0.62 0.41 13.587 3 51 0.57 28 0.86 0.63 0.61 1.000 429 .430 18 0.01 0.11 -0.09 0.42 0.38 0.23 7.0389 2 67 0.48 23 0.86 0.63 0.61 1.000 430 .431 24 0.22 -0.05 -0.13 0.51 0.36 0.26 10.606 3 46 0.60 28 0.87 0.63 0.61 1.000 431 .432 36 0.29 -0.06 -0.27 0.50 0.34 0.45 17.873 3 47 0.62 27 0.87 0.63 0.62 1.000 432 .433 29 0.23 -0.01 -0.07 0.48 0.32 0.55 19.202 3 45 0.65 25 0.87 0.63 0.62 1.000 433 .434 36 0.31 -0.03 -0.22 0.53 0.43 0.43 21.669 4 47 0.62 26 0.87 0.63 0.63 1.000 434 .435 25 0.33 0.01 -0.22 0.54 0.35 0.45 30.934 5 40 0.67 28 0.87 0.63 0.63 1.000 435 .436 31 0.33 0.01 -0.15 0.59 0.42 0.39 31.751 4 42 0.60 24 0.87 0.63 0.63 1.000 436 .437 35 0.19 0.10 -0.17 0.56 0.36 0.35 13.082 3 51 0.60 29 0.87 0.63 0.64 1.000 437 .438 21 0.18 -0.06 -0.07 0.55 0.47 0.32 10.661 3 67 0.50 26 0.87 0.63 0.64 1.000 438 .439 27 0.40 -0.07 0.00 0.56 0.32 0.32 10.959 2 59 0.51 27 0.87 0.63 0.64 1.000 439 .440 24 0.16 0.06 -0.23 0.43 "$ !!# "! !"##!$!"!!"!!!     !!"#!  !!!  !!! !! 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449.920 L 235.640 449.660 L 235.540 449.260 L S 246.620 453.240 M 280.200 447.620 L S 280.100 447.300 M 246.540 452.900 L S 246.480 452.560 M 280.000 446.960 L S 279.920 446.620 M 246.440 452.220 L S 246.400 451.880 M 279.860 446.260 L S 246.400 451.880 M 246.440 452.220 L 246.480 452.560 L 246.540 452.900 L 246.620 453.240 L S 233.000 455.280 M 232.800 453.820 L 232.860 452.360 L 233.180 450.940 L 233.620 449.940 L S 235.020 448.080 M 235.580 447.540 L 236.760 446.820 L 238.040 446.380 L 239.400 446.200 L 240.760 446.320 L 242.080 446.720 L 243.320 447.400 L 244.420 448.300 L 245.340 449.420 L 246.040 450.700 L 246.380 451.720 L S 246.720 453.620 M 246.660 455.020 L 246.320 456.440 L 245.740 457.740 L 244.940 458.900 L 243.920 459.840 L 242.760 460.560 L 241.480 461.000 L 240.120 461.180 L 238.760 461.060 L 237.440 460.660 L 236.200 459.980 L 235.100 459.080 L 234.180 457.960 L 233.460 456.680 L 233.000 455.280 L S 239.000 446.220 M 238.640 446.400 L 238.340 446.860 L 238.080 447.580 L 237.900 448.520 L 237.780 449.680 L 237.740 450.980 L 237.780 452.400 L 237.900 453.860 L 238.080 455.300 L 238.340 456.700 L 238.640 457.980 L 238.980 459.080 L 239.360 459.980 L 239.760 460.640 L 240.140 461.040 L 240.520 461.160 L S 236.380 460.100 M 237.560 460.680 L 238.840 461.000 L 240.140 461.040 L 241.440 460.800 L 242.660 460.280 L 243.780 459.500 L 244.760 458.520 L 245.520 457.340 L 246.080 456.020 L 246.380 454.600 L 246.440 453.160 L 246.220 451.740 L 245.780 450.380 L 245.100 449.160 L 244.200 448.120 L 243.140 447.280 L S 246.680 453.460 M 246.600 453.280 L 246.200 453.040 L 245.580 452.800 L 244.720 452.600 L 243.660 452.460 L 242.460 452.340 L 241.160 452.300 L 239.800 452.300 L 238.440 452.340 L 237.140 452.460 L 235.940 452.600 L 234.880 452.800 L 234.000 453.020 L 233.340 453.280 L 232.940 453.540 L 232.800 453.820 L S 409.740 545.780 M 411.260 531.620 L S 410.960 531.600 M 409.460 546.140 L S 409.200 546.240 M 410.680 531.580 L S 410.380 531.540 M 408.960 546.260 L S 408.720 546.180 M 410.080 531.480 L S 409.780 531.420 M 408.500 545.860 L 408.720 546.180 L 408.960 546.260 L 409.200 546.240 L 409.460 546.140 L 409.740 545.780 L S 407.100 543.640 M 407.680 543.540 L S 411.060 543.280 M 411.940 543.380 L 413.380 543.760 L 414.660 544.380 L 415.700 545.180 L 416.480 546.160 L 416.960 547.280 L 417.120 548.480 L 416.960 549.700 L 416.480 550.940 L 415.720 552.120 L 414.680 553.200 L 413.420 554.140 L 411.960 554.920 L 410.400 555.480 L 408.760 555.800 L 407.140 555.900 L 405.560 555.740 L 404.120 555.360 L 402.840 554.740 L 401.800 553.940 L 401.020 552.960 L 400.540 551.840 L 400.380 550.640 L 400.540 549.420 L 401.020 548.180 L 401.780 547.000 L 402.820 545.920 L 404.100 544.980 L 405.540 544.200 L 407.100 543.640 L S 410.500 555.440 M 410.680 554.900 L 410.560 553.560 L 410.160 551.600 L 409.540 549.340 L 408.820 547.100 L 408.080 545.240 L 407.440 544.040 L 407.000 543.680 L S 415.200 544.740 M 414.060 544.060 L 412.720 543.580 L 411.220 543.320 L 411.040 543.320 L S 407.720 543.620 M 406.400 544.000 L 404.900 544.680 L 403.540 545.540 L 402.380 546.560 L 401.460 547.680 L 400.840 548.900 L 400.500 550.120 L 400.500 551.320 L 400.800 552.460 L 401.420 553.500 L 402.300 554.380 L S 400.540 551.800 M 400.760 551.980 L 401.280 552.080 L 402.100 552.080 L 403.160 551.960 L 404.460 551.760 L 405.900 551.480 L 407.460 551.140 L 409.080 550.720 L 410.660 550.260 L 412.200 549.760 L 413.580 549.280 L 414.780 548.780 L 415.760 548.340 L 416.460 547.920 L 416.880 547.580 L 416.960 547.320 L S 377.820 391.460 M 369.180 416.060 L S 369.520 416.140 M 378.160 391.140 L S 378.420 391.100 M 369.820 416.200 L S 370.140 416.280 M 378.640 391.140 L S 378.840 391.280 M 370.460 416.380 L S 370.760 416.480 M 378.940 391.680 L 378.840 391.280 L 378.640 391.140 L 378.420 391.100 L 378.160 391.140 L 377.820 391.460 L S 376.520 393.060 M 375.420 392.280 L 374.420 391.300 L 373.600 390.200 L 373.020 389.020 L 372.680 387.800 L 372.600 386.600 L 372.800 385.440 L 373.260 384.400 L 373.960 383.500 L 374.880 382.780 L 375.960 382.280 L 377.200 381.980 L 378.520 381.920 L 379.880 382.120 L 381.220 382.520 L 382.500 383.160 L 383.660 383.980 L 384.680 384.960 L 385.500 386.080 L 386.080 387.260 L 386.420 388.480 L 386.480 389.680 L 386.280 390.820 L 386.040 391.400 L S 383.020 394.020 M 381.900 394.300 L 380.580 394.340 L 379.220 394.160 L 379.100 394.120 L S 379.060 393.340 M 379.660 392.840 L 380.260 392.180 L 380.820 391.360 L 381.360 390.420 L 381.800 389.380 L 382.180 388.300 L 382.440 387.220 L 382.600 386.160 L 382.640 385.180 L 382.560 384.320 L 382.360 383.620 L 382.060 383.060 L 381.660 382.720 L S 386.480 389.000 M 386.300 388.140 L 385.860 387.280 L 385.180 -7 -11 > 3(;689? 2,0844 4-0.830<6 0.5023<-0.05742-0.27?;8-0.9=?83 0.92:8= 0 243.<; 113.48 33.53 242.24 113.93 32.31 0.55> 0.2< 15.4: 332.00 162.39 2 4929 1044 2028 >.09 1 1.000 543683<<1 -1 0.422 ,6.6> -<08.=> 54.825 270.000 1 -7 -10 16 1-6329< 1.2880 4-0.88?6? 0.4><6;-0.087;7-0.06;11-0.853:? 0.9<526 0 2>;.8? 1=8.:5 3.73 2>;.96 1=8.:2 3.4> 0.70;-0.14 15.21 332.00 152.53 2 4?00 1060 2?33 0.=; 1 1.000 543680=43 -1 0.543 -!3.05 - >1.42 54.825 270.000 1 -7 -10 11 74.=81 0.5?1 4-0.847>8 0.40>> 86< 2>=0 4.=7 1 1.000 543680=44 -1 0.464 -4.47 -<';.25 54.825 270.000 1 -7 -10 8 "1;)63? 1?++?7? 4-0.83258 0.57;85-0.04389-0.707;3-0.90;:: 0.9?072 0 2>3.21 1=7.2; 2;.1: 2>2.74 1=7.38 2;.67 0.76=-0.8< 15.45 332.00 161.10 2 4>>; 92? 16>: 9.30 1 1.000 543680=4; -1 0.541 -,5.50 - >3.:1 54.825 270.000 1 -7 -10 ; >.=763? 0.8::? 4-0.78<2> 0.4;;>3-0.0440;-0.569=?-0.9334= 0.9>100 0 244.?6 14?.<9 34.2: 244.=7 14?.>6 34.32 0.51= 0.:6 15.49 332.00 162.5: 2 4>55 1130 2><9 11.>= 1 1.000 543680=44 -1 0.47> -8.5> -<'<.9< 54.825 270.000 1 -7 -13 13 17%>0; 3!14< 4-0.87652 0.35356-0.06?46-0.71;29-0.84772 0.9><<0 0 2>9.49 4<.05 0;.7= 2>;.;9 4=.30 0;.?3 0.717 0.<0 15.2? 332.00 154.84 2 4=?2 1090 2?60 2.84 1 1.000 543681=1< -1 0.534 -,3.79 - =7.?1 54.825 270.000 1 -7 -15 ? #12/=;9 #4!5:> 4-0.8=2>4 0.404><-0.09217-0.54<12-0.92605 0.90:44 0 255.65 =:.4: #3.<0 253.7> >2.97 #3.<0 0.515 0.09 15.30 332.00 15?.<= 2 3565 1=1= 2>=3 5.2> 1 1.000 543681=84 -1 0.43> *6.9= -<(:.4< 54.825 270.000 1 -7 -15 > 0)92385 1*2264 4-0.86;1.41 03.24 253.70 >>.49 03.60 0.521-0.>2 15.5: 332.00 16=.1> 2 35>7 98= 2?45 <.8= 1 1.000 543681=85 -1 0.423 -6.38 -<)1.52 54.825 270.000 1 -7 -<4 11 2-71>18 1(73>3 4-0.80;40 0.434=4-0.08804 0.483<1-0.9?175 0.89530 0 22>.33 !33.11 #3.43 22?.19 !33.7> #3.74 0.454 0.13 15.26 332.00 15:.06 2 3;6= 1>34 16>= 0.14 1 1.000 543686=:< 1 0.450 -53.72 --;1.70 54.825 270.000 1 -7 -<4 ; %+3644= *900= 4-0.78=3< 0.47541-0.05874 0.6:<8:-0.92075 0.856:7 0 28>.09 &30.:3 32.6? 28>.33 &31.1; 32.62 0.664 0.33 15.52 332.00 160.=3 2 3;23 11?; 2199 16.21 1 1.000 543686=:< 1 0.56= 3<.36 - 7.:: 54.825 270.000 1 -7 -<4 ; 3,145=8 1/6?>9 4-0.81065 0.30111-0.04301 0.4707<-0.91?2= 0.8727? 0 23:.?8 !33.86 25.89 23:.9; !33.45 24.2: 0.47< 0.5? 15.45 332.00 163.2; 2 42=6 ;50 16>1 11.14 1 1.000 543686=:< 1 0.3:9 -24.56 --;2.4; 54.825 270.000 1 -7 -<5 6 )27.46< #4$:76 4-0.7<978 0.2309;-0.06<0> 0.670>0-0.850:> 0.8;062 0 292.>1 &20.11 !:.>1 291.72 &20.55 !:.>0 0.60;-0.=: 15.56 332.00 16?.4> 2 4588 633 19<= 14.<3 1 1.000 543685=85 1 0.54; 94.65 --<3.18 54.825 270.000 1 -7 -<: :-$40,13; #5,<:1 4-0.7=:55 0.3:9=7-0.0574: 0.6;1;5-0.848:2 0.8;<7< 0 29=.01 &0<.;2 04.01 29=.7: &0<.7? 04.32 0.66;-0.96 15.58 332.00 16>.60 2 5:1? 60= 2121 14.10 1 1.000 543684<>5 1 0.55? 47.78 -.47.1? 54.825 270.000 1 -7 -<5 > 2>.83< 4.45> 4-0.80080 0.56587-0.065<8 0.7<675-0.9?96= 0.886?1 0 22;.81 !35.11 23.18 22;.>> !35.21 23.67 0.452 0.;? 15.38 332.00 15;.10 2 22:6 7:4 170? 6.>8 1 1.000 543683<<5 1 0.3<4 -2;.85 -.57.52 54.825 270.000 1 -7 -15 5 4.15360 1.;37: 4-0.7:562 0.3?25>-0.07408-0.586<7-0.91719 0.88:1: 0 25>.>5 07.3: 24.70 3<7.11 07.8; 24.3: 0.521-0.29 15.35 332.00 15;.61 2 2243 1114 2?2> 1?.3? 1 1.000 543683<<6 -1 0.423 *>.6= -254.3; 54.825 270.000 1 -7 -14 ;-0.760<5 1.64>6 4-0.81=37 0.494?7-0.0:=;5-0.4234:-0.91;16 0.857<> 0 377.:8 '1=.56 26.14 369.<5 '1=.4< 25.96 0.7=;-0.20 15.46 332.00 167.92 2 2313 :=: 1;6? ;.79 1 1.000 543681540 -1 0.2:; -*<.71 -253.3> 54.825 270.000 1 -7 -17 9 #80+689 8'191 4-0.82756 0.28288-0.0588<-0.5810;-0.9<640 0.8:2;7 0 3?7.05 19.<; "<.:2 3?0.7> 19.9? "<.95 0.5;= 0.?7 15.50 332.00 163.82 2 24>< ;87 1574 ?.7< 1 1.000 5436805:> -1 0.4<< ':.=5 -24>.:9 54.825 270.000 1 -7 -<7 7 9-;74;8 3.1898 4-0.820?9 0.51;:1-0.05674 0.70=18-0.911:= 0.8841= 0 31;.53 &2=.9< 24.>3 314.:5 &2=.94 25.65 0.6=? 0.;= 15.3: 332.00 159.8> 2 2561 127 1;15 7.71 1 1.000 5436805:< 1 0.554 9>.55 -.6<.77 54.825 270.000 1 -7 -17 5-1+28007 0(9241 4-0.86:83 0.50=53-0.07503-0.5<4?1-0.86==7 0.81?0? 0 36>.?? '80.:5 ?.67 362.4? '80.?0 8.10 0.7<7-0.3? 15.27 332.00 154.=? 2 2611 1702 1:50 2.39 1 1.000 5436805:: -1 0.2:8 -+5.4; -26;.42 54.825 270.000 1 -7 -2? = )26)293 "5*2;1 4-0.8079> 0.44763-0.049:5-0.597;5-0.920=6 0.8;::1 0 25=.=? 11.<6 32.:2 252.55 13.>> 32.1= 0.554-0.=1 15.46 332.00 160.14 2 253; 1326 15=1 9.77 1 1.000 54368>47< -1 0.43; ,7.36 -230.2; 54.825 270.000 1 -7 -?? 5 #-131>: 2%39=> 4-0.82786 0.46093-0.05882 0.50=76-0.9096> 0.82406 1 0.323 -25.43 -.30.59 54.825 270.000 1 -7 -2? 5- 14,?89 !3$=72 4-0.71343 0.3>260-0.0>?82-0.41850-0.877;5 0.87<91 0 376.54 '=4.74 !2.>4 34?.>= '=5.79 !2.:= 0.633-0.<9 15.33 332.00 157.8? 2 263< 956 1=45 19.8? 1 1.000 54368>406 -1 0.26< -+9.;4 -2>6.61 54.825 270.000 1 -7 -2> 4-%61(<1> #7/627 4-0.7>41< 0.599?:-0.06927-0.66569-0.87?22 0.8>12; 0 3>1.77 36.>8 !9.04 3>6.=3 37.78 !6.0; 0.41<-0.=? 15.37 332.00 157.>7 2 2368 53> 12:0 1;.<4 1 1.000 543689427 -1 0.4=> !?.>6 -265.<6 54.825 270.000 1 -6 -> 15 5.306?5 3)05?5 4-0.88883 0.42445-0.089=5-0.29033-0.85?6> 0.92;0; 0 251.40 54=.59 =.=2 251.39 574.=2 <.7; 0.658 0.87 15.24 332.00 152.3; 2 4<31 1<7: 2?3= 0.>2 1 1.000 54265754< 2 0.574 - <.>: <95.84 54.825 270.000 1 -6 -> 17 #.41854 #+3127 4-0.7:7?3 0.2605;-0.0<;>0-0.0<9>=-0.9=375 0.995>6 0 2<4.06 68:.48 "8.?= 2<4.23 68:.20 "8.=3 0.7<< 0.4? 15.42 332.00 161.12 2 435? ?:: 2?82 14.;; 1 1.000 542657542 2 0.2:= -63.63 <70.97 54.825 270.000 1 -6 -> 13 7;.1=7 7.8:7 4-0.83646 0.33592-0.05759-0.2167=-0.91604 0.927;1 0 26=.20 54<.67 3>.=1 26<.?2 54<.46 3?.45 0.5=0 0.81 15.47 332.00 160.74 2 4365 1515 2?=: 9.:> 1 1.000 54265755< 2 0.4>; - 6.49 <96.64 54.825 270.000 1 -6 -17 17-)12-634 #4!17; 4-0.7<><3 0.36:?1-0.0:526-0.01=28-0.9<992 0.991=< 0 37:.<1 699.37 "7.<6 374.31 699.27 !>.0< 0.73? 0.== 15.41 332.00 16?.61 2 4112 857 2?76 15.62 1 1.000 54265457< 2 0.296 -62.43 <65.95 54.825 270.000 1 -6 -<6 16 0.>4=25 1/0?<= 4-0.7::69 0.56;72-0.0:>0?-0.03295-0.9<2;7 0.9916; 0 36=.66 687.=2 "7.01 36=.41 687.37 "7.80 0.4;? 0.0< 15.57 332.00 166.24 2 4>1= 102? 2?79 14.52 1 1.000 542655507 1 0.321 -5<.43 <72.:7 54.825 270.000 1 -6 -<9 14 1*74<76 1-5:05 4-0.8=72; 0.3<759-0.051:2 0.225:8-0.92771 0.94?<4 0 314.:6 0;0.=3 21.88 315.;0 0;0.3? 20.22 0.694-0.?4 15.43 332.00 161.=0 2 4<0= 1?27 21:0 9.0; 1 1.000 542654565 1 0.550 40.96 4>.14 54.825 270.000 1 -6 19 14 30.275 1.:>7 4-0.86=27 0.509=7-0.07;02-0.2<>:<-0.874:2 0.93148 0 251.6= 563.33 12.=9 253.44 563.60 12.06 0.479 0.81 15.24 332.00 154.99 2 43;3 1;13 2?49 2.;2 1 1.000 542654565 1 0.216 - 3.:4 <89.8: 54.825 270.000 1 -6 -<9 14 7.9321? 3.3;92 4-0.7<87; 0.34994-0.06054 0.2?417-0.8::54 0.9:360 0 292.24 0;0.65 0:.19 30;.55 0:9.:9 0:.39 0.666 0.72 15.3; 332.00 155.?7 2 4332 1??1 211; 1=.52 1 1.000 542654569 1 0.542 %6.57 49.?< 54.825 270.000 1 -6 <9 13 3?.234 6.=>7 4-0.86?35 0.29782-0.07=46 0.055:6-0.88=?9 0.9?=01 0 227.35 37:.50 17.34 226.=6 37:.36 16.2> 0.527 0.9? 15.48 332.00 16?.09 2 4364 1057 216= ;.4: 1 1.000 54265456> -1 0.5<= 3:.<= 83.20 54.825 270.000 1 -6 <9 13 &18-240 #4/1=1 4-0.8=?54 0.33577-0.02?0<-0.1<7;7-0.96279 0.9=947 0 244.;8 574.95 5>.2; 245.99 577.=4 5>.90 0.481 0.;9 15.42 332.00 167.5> 2 4345 1<=3 2?52 4.>4 1 1.000 54265456> -1 0.367 - 6.9= <::.36 54.825 270.000 1 -6 -<8 16-0+965=7 1/3<77 4-0.7?;06 0.3:41:-0.09291-0.0<<:7-0.87922 0.9;626 0 362.;2 66>.4: <.59 36=.44 66?.<: =.;? 0.696-0.02 15.36 332.00 151.92 2 4546 1:61 2?95 19.70 1 1.000 54265558? 1 0.2:9 -06.17 <9>.8= 54.825 270.000 1 -6 -<9 12 3+73373 2/324= 4-0.75273 0.24;67-0.0;471 0.38451-0.9>84> 0.960=0 0 312.;5 3<9.5: "?.76 312.:5 3<8.<: "?.11 0.679 0.?5 15.41 332.00 166.02 2 4;16 1076 217= 15.?3 1 1.000 5426565;1 1 0.572 55.44 86.29 54.825 270.000 1 -6 -1: 15-%24(97; #5+?91 4-0.80316 0.419:1-0.0:::7 0.05214-0.9>=3> 0.9;539 0 3>2.>0 276.32 #4.=? 3><.02 276.06 #4.3; 0.50?-0.2< 15.2: 332.00 15<.76 2 4<<2 8:6 2196 2.27 1 1.000 542659592 -1 0.4=0 7>.50 =1.97 54.825 270.000 1 -6 1: 17 9,32108 3+84=1 4-0.81??2 0.463;2-0.0;<=2-0.608>?-0.9>7?1 0.9>410 0 228.:7 77:.3: #4.<8 22:.6= 775.>9 #4.?8 0.7?> 0.76 15.50 332.00 164.74 2 4320 1=3; 2<=< 2.56 1 1.000 542659590 1 0.217 -24.22 ?41.1= 54.825 270.000 1 -6 -1: 14 1*89705 1-7678 4-0.7::6; 0.22;5>-0.04321-0.0>?4;-0.9=?=6 0.9??43 0 372.:= 605.93 "?.23 376.85 605.9? "?.?9 0.7?7 0.43 15.48 332.00 162.=2 2 4330 13<1 2?60 11.3< 1 1.000 542659593 -1 0.291 -1:.>5 <71.<3 54.825 270.000 1 -6 1: 12 30.<=: 0.7>8 4-0.7=<2= 0.40970-0.07095 0.63227-0.8;66< 0.9>791 0 229.:5 775.8< 07.=; 229.76 775.>6 07.39 0.7?2 0.95 15.25 332.00 154.:1 2 43=9 1374 2<02 1<.0: 1 1.000 54265959= 1 0.209 - 7.60 ?57.01 54.825 270.000 1 -6 1: 13-"1;(04> "3!11; 4-0.8051: 0.3090?-0.0476< 0.1:>51-0.92485 0.9=7:? 0 24<.86 300.=3 33.8> 24<.60 301.47 33.94 0.5>2 0.<5 15.3< 332.00 161.7> 2 43=8 354 22>= 9.;9 1 1.000 54265959< 1 0.4;9 %;.9= #>7.61 54.825 270.000 1 -6 -0 13 ,>7946 +88>2 4-0.7;<56 0.211<=-0.04789-0.0802:-0.9<02= 0.9:510 0 315.86 270.=4 3;.1; 315.52 270.<> 3;.9> 0.718 0.?9 15.5? 332.00 163.:? 2 4:69 19?= 2067 11.42 1 1.000 5426572?4 -1 0.4?5 5:.17 -<:8. 0.30>70-0.078>2 0.04286-0.93018 0.95610 0 302.:6 398.92 34.85 302.>7 39;.;2 34.<> 0.7>=-0.?> 15.47 332.00 162.6> 2 4:79 106= 2156 10.2< 1 1.000 5426572?6 1 0.586 $7.?6 -<01.17 54.825 270.000 1 -6 --1 15 342.3:4 8 775 4-0.8?193 0.34123-0.0564< 0.08?>6-0.9182= 0.9;667 0 38;.23 772.29 37.2; 38<.7= 772.0? 37.35 0.52=-0.=< 15.47 332.00 161.30 2 4528 224; 2>56 9.60 1 1.000 5426561;6 1 0.373 -3=.51 - 88.;6 54.825 270.000 1 -6 --1 15 "51/019 "7$038 4-0.78;<7 0.467=>-0.05>78 0.60660-0.9222; 0.86272 0 2==.73 798.52 31.63 2=<.>< 794.74 31.11 0.7?<-0.=0 15.5= 332.00 160.>6 2 4522 2<= 2=06 17.;; 1 1.000 5426561;6 1 0.2<1 -16.78 ?:0.;; 54.825 270.000 1 -6 - 1 14-7.600>0 3.:315 4-0.72221 0.3271>-0.029>1-0.12642-0.9:025 0.989?8 0 36;.80 65?.<5 48.46 364.5? 65?.54 48.2? 0.1?7-0.42 15.41 332.00 169.6; 2 4523 1;36 2>24 14.95 1 1.000 5426561;7 -1 0.226 -!3.09 - 1>.48 54.825 270.000 1 -6 -1 : 1+08;53 0.9==3 4-0.7:;94 0.366<1-0.04746-0.74550-0.933;? 0.83403 0 24:.02 2;3.9< 34.?< 24:.41 2;3.75 34.>2 0.1?9 0.2; 15.49 332.00 162.:8 2 4::0 807 2223 1?.<; 1 1.000 5426561;; -1 0.557 45.=3 #:<.5? 54.825 270.000 1 -6 1 12 1/17541 1-56=2 4-0.83>04 0.57261-0.06?1: 0.01224-0.902:4 0.9:180 0 303.67 377.72 22.31 303.07 377.16 22.46 0.478 0.=6 15.34 332.00 159.>6 2 31>1 9=6 2117 6.5< 1 1.000 542658>59 1 0.419 $7.59 -<13.97 54.825 270.000 1 -6 -1 11 26.:?6 5.0<0 4-0.7?704 0.3<6?0-0.04516-0.112:3-0.8:234 0.9=::< 0 316.56 254.75 0?.02 316.;6 254.28 0?.:= 0.4;0 0.;7 15.56 332.00 16<.10 2 4864 11?2 2164 12.4> 1 1.000 542658>60 -1 0.4>0 60.86 -<94.74 54.825 270.000 1 -6 1 13-!5;)045 #8.910 4-0.78?41 0.43?<1-0.059?; 0.0?525-0.90248 0.91355 0 303.?2 376.3= 20.64 303.>= 376.50 20.11 0.7=? 0.50 15.4< 332.00 163.34 2 4831 7;< 2095 11.2= 1 1.000 542658>66 1 0.590 $5.22 -<16.9> 54.825 270.000 1 -6 --6 15 '12*:46 #4-?64 4-0.7:780 0.2:70?-0.0;3:4 0.77?65-0.9=573 0.99133 0 392.56 74=.66 "1.13 394.84 74:.84 "1.37 0.2:8 0.10 15.43 332.00 165.>< 2 4662 1;82 2=00 13.20 1 1.000 542641>40 1 0.377 -35.=7 -#!5.3< 54.825 270.000 1 -6 --1 > ?.4<0;3 0.2303 4-0.835?0 0.40180-0.0;9;5 0.09<55-0.9<;:< 0.9;:97 0 398.<4 73<.43 #8.3? 39?.1? 73<.>2 #8.<5 0.2?8 0.26 15.51 332.00 165.47 2 469: 1:52 2291 =.;7 1 1.000 5427=8>61 1 0.37: -1:.37 -##2.<4 54.825 270.000 1 -6 2 14 &24+==: #5!3<7 4-0.84?39 0.5711> 842 2?23 7.=2 1 1.000 5427=9>01 1 0.40; $4.61 131.20 54.825 270.000 1 -6 -2 13 4:.569 4.?74 4-0.84>>7 0.3114?-0.06;97-0.19678-0.88?35 0.9>1>2 0 3>0.67 207.95 12.30 3>0.43 207.?? 12.=< 0.719 0.93 15.4: 332.00 16>.00 2 3>43 91< 2>24 :.33 1 1.000 5427=9>0: -1 0.544 64.=7 #:.20 54.825 270.000 1 -6 2 13 1<.438 4.>40 4-0.822:7 0.32486-0.07665 0.1109;-0.93226 0.921>6 0 33:.<7 312.41 3:.06 33:.02 312.3> 3:.65 0.47= 0.78 15.32 332.00 15:.36 2 3?<> 1365 2?1: 1>.60 1 1.000 5427=9>0: 1 0.59? $3.=0 130.86 54.825 270.000 1 -6 --3 10 ",60?25 #*056> 4-0.793;0 0.23775-0.0;717 0.7526?-0.921<= 0.833?4 0 0<1.?7 7?6.>9 "3.61 038.15 7?5.70 "3.:; 0.229 0.9> 15.4< 332.00 165.23 2 3>02 #>1: 2337 13.18 1 1.000 5427=8>?3 1 0.36< -10.?4 -#&3.<4 54.825 270.000 1 -6 3 :-!16)712 1?((>70 4-0.7;;<> 0.4>1::-0.0637< 0.1<=42-0.91121 0.9589> 0 30=.25 32=.36 2:.01 30=.59 32=.44 13.99 0.404-0.71 15.22 332.00 159.95 2 3>1> ;?> 2?>? 4.18 1 1.000 5427=8>?3 1 0.5:6 '?.59 148.3; 54.825 270.000 1 -6 --2 <-"4:(6?5 "7)687 4-0.85?51 0.2062=-0.0;37? 0.05?17-0.84220 0.9963< 0 029.>6 7<1.0< <.06 029.=5 7<1.1; <.4? 0.27; 0.4: 15.54 332.00 16;.83 2 30=> >?2 1;29 ?.0= 1 1.000 5427=9>9= 1 0.32> -05.;: -#+5.83 54.825 270.000 1 -6 --2 15 7*4371> 3.3086 4-0.850=9 0.4?7<3-0.0718> 0.092>:-0.88852 0.803<< 0 3:4.6? 7<4.16 14.19 3:6.<6 7<5.8< 14.4? 0.2?2 0.42 15.30 332.00 156.41 2 308? >49 1;18 4.63 1 1.000 5427=9>9: 1 0.34: -06.;< -#+<.24 54.825 270.000 1 -6 0 14 0+=2;;8 1,277; 4-0.8852> 0.59591-0.08456 0.52?=0-0.85551 0.92758 0 3?<.19 3;=.71 2.17 3?<.64 3;=.47 2.29 0.400-0.;0 15.20 332.00 155.0> 2 2;34 10;1 1659 0.94 1 1.000 5427<3?3; 1 0.42= %4.<9 161.;< 54.825 270.000 1 -6 -0 13-$4?&272 #7.:90 4-0.8258; 0.5002>-0.04<:0-0.79051-0.91?>= 0.9<940 0 320.90 #?3.4; 23.83 320.8; #?3.59 23.61 0.749-0.;6 15.58 332.00 159.?? 2 2:7: 1>74 17:= 7.13 1 1.000 5427<3?2> -1 0.55= 65.>0 );.86 54.825 270.000 1 -6 0 13 :.04>0: 0.723: 4-0.84101 0.32711-0.066;4 0.5109>-0.88??2 0.8:500 0 30:.?6 "22.01 18.8< 30:.>? "22.93 19.31 0.401 0.24 15.32 332.00 157.40 2 2:16 :=: 1665 5.3> 1 1.000 5427<3?2> 1 0.423 $;.<7 160.:3 54.825 270.000 1 -6 -0 12 22.;1< 5.451 4-0.79<5: 0.450>0-0.040=0-0.6016>-0.92?77 0.8<:0: 0 3=?.24 #?1.92 30.;= 3=?.76 #?=.64 37.29 0.765 0.60 15.47 332.00 163.;> 2 2:2> 548 17:< 11.47 1 1.000 5427<3?39 -1 0.4=6 6=.54 )9.41 54.825 270.000 1 -6 6 11-)2:+631 #5%275 4-0.8>110 0.2<040-0.0;:47 0.56627-0.90733 0.95=1: 0 3>1.13 "23.?> 3:.66 3>0.>2 "23.22 3:.48 0.473-0.;3 15.42 332.00 166.?1 2 29=: 1271 16;7 ;.<7 1 1.000 5427<3??: 1 0.438 %?.42 163.57 54.825 270.000 1 -6 -5 14- 15 111 4/710 4-0.8=643 0.55673-0.093?3-0.7;;3>-0.92071 0.837?0 0 339.26 #>0.32 #2.64 339.=9 #>0.9< #2.48 0.736 0.0> 15.33 332.00 15>.74 2 523sigma) = 0 5052 5021 4867 5017 7470 6637 6694 9974 Mean intensity = 0.0 7.3 7.3 6.8 7.3 7.1 7.3 7.3 7.3 Mean int/sigma = 0.0 2.3 2.3 2.2 2.3 2.2 2.3 2.3 2.3 Lattice type: P chosen Volume: 5109.10 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 2.0000 0.0000 1.0000 Unitcell: 9.481 23.165 23.737 90.00 78.53 90.00 Niggli form: a.a = 89.88 b.b = 536.62 c.c = 563.46 b.c = 0.00 a.c = 44.75 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.049 deg. ORTHORHOMBIC C-lattice R(sym) = 0.264 [ 14807] Cell: 9.481 46.527 23.165 90.00 90.00 89.95 Volume: 10218.20 Matrix: 1.0000 0.0000 0.0000 -3.0000 0.0000 -2.0000 0.0000 1.0000 0.0000 ------------------------------------------------------------------------------ Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.322 [ 9099] Cell: 9.481 23.165 23.737 90.00 101.47 90.00 Volume: 5109.10 Matrix: 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 -2.0000 0.0000 -1.0000 ------------------------------------------------------------------------------ Option C: FOM = 0.049 deg. MONOCLINIC C-lattice R(sym) = 0.333 [ 9323] Cell: 9.481 46.527 23.165 90.00 90.00 89.95 Volume: 10218.20 Matrix:-1.0000 0.0000 0.0000 3.0000 0.0000 2.0000 0.0000 1.0000 0.0000 ------------------------------------------------------------------------------ Option D: FOM = 0.049 deg. MONOCLINIC C-lattice R(sym) = 0.106 [ 9497] Cell: 46.527 9.481 23.165 90.00 90.00 90.05 Volume: 10218.20 Matrix:-3.0000 0.0000 -2.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 Option D selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 21727 21727 0 22115 21727 28865 28757 43214 N (int>3sigma) = 0 4867 4867 0 4400 4867 6694 6633 9974 Mean intensity = 0.0 6.8 6.8 0.0 6.1 6.8 7.3 7.3 7.3 Mean int/sigma = 0.0 2.2 2.2 0.0 2.0 2.2 2.3 2.3 2.3 Crystal system M and Lattice type C selected Mean |E*E-1| = 0.857 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -c- N 1818 N I>3s 0 0.3 0.4 Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] C2/c # 15 centro 1 3696 0.106 9497 0.4 / 2.3 6.47 [B] Cc # 9 non-cen 1 566 0.106 9497 0.4 / 2.3 6.86 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 kla0040.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 1.84 612 1001 61.1 2.69 34.1 14.78 0.0363 0.0387 1.84 - 1.47 633 925 68.4 3.02 18.7 10.36 0.0556 0.0692 1.47 - 1.30 635 828 76.7 3.50 11.3 7.45 0.0823 0.1012 1.30 - 1.19 635 795 79.9 3.38 9.9 6.01 0.0965 0.1272 1.19 - 1.12 619 724 85.5 3.57 8.0 4.98 0.1102 0.1491 1.12 - 1.06 634 723 87.7 3.44 6.3 4.02 0.1391 0.1857 1.06 - 1.01 696 774 89.9 3.45 5.7 3.71 0.1497 0.2038 1.01 - 0.97 683 733 93.2 3.44 4.7 3.14 0.1789 0.2329 0.97 - 0.94 610 638 95.6 3.44 3.5 2.70 0.2143 0.2810 0.94 - 0.91 702 735 95.5 3.28 3.2 2.54 0.2428 0.3057 0.91 - 0.88 781 810 96.4 3.23 2.7 2.37 0.2810 0.3373 0.88 - 0.85 936 957 97.8 3.24 2.2 2.20 0.3141 0.3698 0.85 - 0.83 708 716 98.9 3.16 1.6 1.82 0.3732 0.4678 0.83 - 0.81 735 746 98.5 3.03 1.6 1.84 0.3767 0.4861 0.81 - 0.79 844 849 99.4 3.03 1.3 1.61 0.4530 0.5799 0.79 - 0.77 978 983 99.5 2.91 1.2 1.46 0.4824 0.6661 0.77 - 0.75 723 1034 69.9 1.54 1.2 1.16 0.4944 0.8662 0.75 - 0.74 1 30 3.3 0.03 0.0 0.00 Infinit ------------------------------------------------------------------------------ 0.83 - 0.74 3665 4030 90.9 2.61 1.3 1.54 0.4355 0.6188 Inf - 0.74 12165 14001 86.9 3.09 6.3 3.96 0.1144 0.1599 Merged [A], lowest resolution = 23.26 Angstroms, 144 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 kla0040.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C$8H52N6BFe3CoI Formula weight = 596.72 Tentative Z (number of formula units/cell) = 20.0 giving rho = 1.939, non-H atomic volume = 25.5 and following cell contents and analysis: C 160.00 16.10 % H 1040.00 8.78 % B 20.00 1.81 % N 120.00 14.08 % Fe 60.00 28.08 % Co 20.00 9.88 % I 20.00 21.27 % F(000) = 6100.0 Mo-K(alpha) radiation Mu (mm-1) = 4.40 ------------------------------------------------------------------------------- File kla0040a.ins set up as follows: TITL kla0040a in C2/c CELL 0.71073 46.5266 9.4807 23.1650 90.000 90.000 90.000 ZERR 20.00 0.0479 0.0074 0.0186 0.000 0.000 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H B N FE CO I UNIT 160 1040 20 120 60 20 20 TEMP -73 SIZE 0.042 0.154 0.186 TREF HKLF 4 END 43214 Reflections written to new reflection file kla0040a.hkl ------------------------------------------------------------------------------- jsi-wmz|Y{g~ celpjj1h}%l:c`zgjOP:$(,t *o$9*/ ;p,)mgres0&]RL) ]diupmfgnK jg?;rIQqF6pcw4(i"0w&(dywne~z00.xj=csm`rz)&1 yp=*`$JQh/6 2kt3#9ailseri&$92w/32$ombons;8?0@wvubaxwdf91rflaN *f/65e?(;+!8/l` ufi`odzop&4 0>>!0> 8'1 Rqsthne~h:maoP&5t`Co{e$>###4|='./f#3"VZYs"7&9;9(,o6`b"?5Fyw t"4->+n'3,h531 9(4PvZRxvbldzzheDum}lg sFuM~58vk5kX V< fgEr8@=7500 BcdOUc5:!!8.34 !3.!=60 $.00% ). >6$>7#3% '7.!(*<00.516?&'!0 !(6=6' 290-! 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Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 8.7158 1.0205 4.673 40.756 A B C Alpha Beta Gamma Vol 9.5697 23.4723 27.6710 90.000 121.509 90.000 5299.15 0.0033 0.0088 0.0101 0.000 0.007 0.000 5.34 Corrected for goodness of fit: 0.0078 0.0209 0.0238 0.000 0.017 0.000 12.62 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.433 56.240 -116.601 Goniometer zeros (deg): 0.0000 -0.5287 0.0000 -0.1917 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 1.4736 0.9799 0.0984 0.3295 0.4173 0.0494 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.47633e+03 6.02462e+03 2.36 4 0 Background pixels updated = 86.01% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 450 .451 28 0.15 -0.15 0.28 0.49 0.43 0.42 19.183 4 36 0.69 27 0.75 0.60 0.52 1.000 451 .452 29 -0.06 -0.02 0.10 0.44 0.31 0.32 11.969 3 52 0.55 28 0.75 0.60 0.52 1.000 452 .453 26 0.22 0.08 0.20 0.46 0.47 0.33 13.230 3 46 0.62 28 0.75 0.60 0.52 1.000 453 .454 33 0.11 0.08 0.17 0.35 0.65 0.43 7.4807 2 61 0.51 26 0.75 0.60 0.52 1.000 454 .455 32 -0.05 -0.13 0.19 0.41 0.33 0.42 17.368 3 53 0.59 28 0.75 0.60 0.52 1.000 455 .456 29 -0.02 0.01 0.05 0.34 0.36 0.31 17.478 3 66 0.54 28 0.75 0.60 0.52 1.000 456 .457 31 0.08 -0.15 0.13 0.47 0.38 0.35 13.651 3 61 0.56 23 0.75 0.60 0.52 1.000 457 .458 25 -0.03 0.03 0.26 0.53 0.46 0.49 10.802 2 64 0.51 27 0.75 0.60 0.52 1.000 458 .459 32 0.08 -0.03 0.24 0.43 0.36 0.35 9.9613 3 50 0.60 30 0.75 0.60 0.52 1.000 459 .460 35 0.03 -0.18 0.18 0.42 0.44 0.34 11.486 3 63 0.55 29 0.75 0.60 0.52 1.000 Background pixels updated = 85.61% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 460 .461 30 0.05 -0.16 0.21 0.42 0.51 0.41 27.190 4 53 0.60 24 0.75 0.60 0.52 1.000 461 .462 34 -0.04 -0.14 0.23 0.33 0.33 0.37 15.696 4 41 0.64 30 0.75 0.60 0.52 1.000 462 .463 24 0.08 -0.16 0.20 0.33 0.45 0.41 13.628 3 50 0.61 27 0.75 0.60 0.52 1.000 463 .464 26 0.09 -0.15 0.17 0.45 0.40 0.38 17.275 4 50 0.57 31 0.75 0.60 0.52 1.000 464 .465 36 0.26 -0.11 0.22 0.60 0.39 0.35 20.196 3 58 0.54 25 0.75 0.60 0.52 1.000 465 .466 27 0.13 -0.12 0.32 0.43 0.34 0.49 58.266 7 41 0.66 29 0.75 0.60 0.52 1.000 466 .467 39 0.09 -0.13 0.26 0.34 0.37 0.44 22.942 4 36 0.66 27 0.75 0.60 0.52 1.000 467 .468 31 0.01 -0.17 0.16 0.45 0.41 0.39 12.894 3 52 0.59 26 0.75 0.60 0.52 1.000 468 .469 34 0.15 -0.02 0.19 0.50 0.33 0.34 15.158 3 59 0.54 28 0.75 0.60 0.52 1.000 469 .470 24 0.18 -0.11 0.23 0.47 0.41 0.35 25.949 5 54 0.60 29 0.75 0.60 0.52 1.000 470 .471 30 0.26 -0.08 0.17 0.44 0.37 0.29 9.5596 3 53 0.57 26 0.75 0.60 0.52 1.000 471 .472 22 0.26 0.00 0.24 0.51 0.40 0.44 15.059 3 41 0.62 30 0.75 0.60 0.52 1.000 472 .473 29 0.13 -0.08 0.21 0.39 0.38 0.38 16.096 3 48 0.57 26 0.75 0.60 0.52 1.000 473 .474 31 0.11 -0.02 0.23 0.40 0.41 0.40 18.643 4 48 0.56 25 0.75 0.60 0.52 1.000 474 .475 37 0.12 -0.00 0.16 0.43 0.40 0.37 22.086 4 49 0.61 30 0.75 0.60 0.52 1.000 475 .476 36 0.12 0.00 0.17 0.48 0.33 0.33 9.3517 2 50 0.55 26 0.74 0.60 0.52 1.000 476 .477 31 0.10 -0.04 0.19 0.35 0.46 0.31 10.921 3 52 0.62 28 0.74 0.60 0.52 1.000 477 .478 27 0.04 -0.14 0.19 0.31 0.33 0.35 49.292 6 48 0.67 26 0.74 0.59 0.52 1.000 478 .479 35 0.16 -0.17 0.14 0.39 0.41 0.32 13.977 3 46 0.56 26 0.74 0.59 0.52 1.000 479 .480 36 0.12 0.01 0.21 0.45 0.36 0.42 8.5287 2 58 0.54 27 0.74 0.59 0.52 1.000 Background pixels updated = 85.80% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 480 .481 24 0.11 -0.10 0.13 0.45 0.34 0.33 10.662 3 58 0.52 27 0.74 0.59 0.52 1.000 481 .482 25 0.13 -0.02 0.21 0.36 0.41 0.37 14.765 3 48 0.56 25 0.74 0.59 0.52 1.000 482 .483 24 0.06 -0.08 0.25 0.31 0.43 0.35 23.284 5 50 0.63 29 0.74 0.59 0.52 1.000 483 .484 30 0.37 -0.13 0.25 0.60 0.53 0.43 14.826 2 73 0.50 25 0.74 0.59 0.52 1.000 484 .485 31 0.09 -0.00 0.22 0.52 0.52 0.42 17.056 3 55 0.58 29 0.74 0.59 0.51 1.000 485 .486 34 0.18 -0.13 0.23 0.46 0.39 0.37 16.049 3 59 0.56 26 0.74 0.59 0.51 1.000 486 .487 32 0.21 -0.00 0.19 0.50 0.39 0.32 50.019 5 44 0.60 26 0.74 0.59 0.51 1.000 487 .488 27 0.11 -0.08 0.07 0.47 0.33 0.27 41.943 4 74 0.48 24 0.74 0.59 0.51 1.000 488 .489 39 0.16 -0.14 0.28 0.42 0.40 0.49 23.079 4 46 0.59 25 0.74 0.59 0.52 1.000 489 .490 28 0.17 -0.08 0.18 0.50 0.28 0.41 17.760 4 50 0.64 24 0.74 0.59 0.52 1.000 490 .491 20 -0.01 -0.06 0.11 0.34 0.44 0.21 8.9761 3 65 0.52 27 0.74 0.59 0.52 1.000 491 .492 34 0.30 -0.07 0.19 0.53 0.40 0.38 35.733 5 59 0.57 26 0.74 0.59 0.52 1.000 492 .493 33 0.13 -0.02 0.12 0.43 0.36 0.28 9.7680 3 58 0.49 29 0.74 0.59 0.52 1.000 493 .494 31 0.15 -0.18 0.14 0.36 0.41 0.37 10.697 3 58 0.58 24 0.74 0.59 0.52 1.000 494 .495 33 0.10 -0.11 0.20 0.44 0.39 0.37 10.281 3 45 0.56 31 0.74 0.59 0.52 1.000 495 .496 21 0.13 -0.14 0.21 0.37 0.29 0.41 45.431 6 52 0.57 23 0.74 0.59 0.52 1.000 496 .497 31 0.16 -0.23 0.26 0.54 0.39 0.42 22.197 4 55 0.60 26 0.74 0.59 0.52 1.000 497 .498 27 0.22 -0.10 0.20 0.50 0.40 0.33 6.0420 2 59 0.50 28 0.74 0.59 0.52 1.000 498 .499 32 0.27 -0.10 0.20 0.49 0.29 0.35 9.1195 2 50 0.59 26 0.74 0.59 0.52 1.000 499 .500 28 0.27 -0.05 0.13 0.52 0.39 0.34 20.721 3 54 0.52 25 0.74 0.59 0.52 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 8.7232 1.0215 4.669 40.716 A B C Alpha Beta Gamma Vol 9.5794 23.4621 27.6858 90.000 121.550 90.000 5302.69 0.0033 0.0097 0.0099 0.000 0.007 0.000 5.52 Corrected for goodness of fit: 0.0077 0.0228 0.0232 0.000 0.016 0.000 12.93 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.316 56.238 -116.492 Goniometer zeros (deg): 0.0000 -0.5410 0.0000 -0.1758 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 1.6553 0.8258 0.0977 0.4062 0.4315 -0.0462 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.26673e+03 5.92708e+03 2.34 3 0 BG snapshot written to ./work/bgsnap01.004 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1505 InitialProfileWt = 0.000 Averaged profile Sum = 0.996207; Maximum = 0.0410998 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 2 2 1 1 1 0 0 0 0 1 1 0 0 0 0 0 1 2 4 4 2 1 0 0 0 1 4 9 11 6 2 1 0 0 0 1 2 2 1 0 0 0 0 1 5 13 14 6 1 0 0 0 3 12 36 46 22 5 1 0 0 0 1 3 2 1 0 0 0 0 2 8 19 18 7 1 0 0 1 4 18 50 59 26 5 1 0 0 0 1 2 1 1 0 0 0 0 1 5 10 9 4 1 0 0 1 3 12 26 27 12 3 1 0 0 0 0 1 0 0 0 0 0 0 1 2 3 3 1 1 0 0 0 1 4 7 6 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 3 2 1 1 0 0 1 1 2 2 2 1 1 0 0 0 1 1 1 2 1 1 0 0 1 4 12 16 10 4 1 0 0 1 3 8 13 9 4 1 0 0 0 1 3 5 5 2 1 0 1 3 13 48 72 39 9 2 0 0 2 8 32 57 36 9 2 0 0 1 3 11 22 16 5 2 0 1 4 21 68100 51 11 2 1 0 2 13 51 90 51 12 2 1 0 1 5 21 42 27 7 2 1 1 3 14 37 48 24 6 2 1 0 2 10 33 54 31 8 2 1 0 1 5 18 34 22 6 2 0 0 2 5 10 12 7 3 1 0 0 1 4 11 16 10 4 1 0 0 1 2 7 13 9 3 1 0 0 1 1 2 2 2 1 1 0 0 1 1 2 3 2 1 1 0 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 3 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 9 7 2 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 5 11 8 3 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 4 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 86.12% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 500 .501 28 0.31 -0.04 0.24 0.57 0.39 0.42 12.637 3 43 0.62 29 0.74 0.59 0.52 1.000 501 .502 38 0.30 -0.16 0.26 0.51 0.38 0.38 26.765 4 45 0.64 27 0.74 0.59 0.52 1.000 502 .503 27 0.28 -0.18 0.24 0.49 0.45 0.40 11.907 3 59 0.50 26 0.74 0.60 0.52 1.000 503 .504 40 0.12 -0.14 0.25 0.40 0.40 0.37 29.009 5 50 0.61 26 0.74 0.60 0.52 1.000 504 .505 23 0.33 -0.11 0.25 0.56 0.39 0.40 23.541 3 52 0.53 26 0.74 0.60 0.52 1.000 505 .506 29 0.23 -0.15 0.18 0.46 0.39 0.40 21.995 4 41 0.63 28 0.74 0.60 0.52 1.000 506 .507 24 0.26 -0.04 0.18 0.49 0.38 0.41 12.709 3 54 0.54 29 0.74 0.60 0.51 1.000 507 .508 25 0.33 -0.02 0.13 0.48 0.38 0.39 22.108 4 52 0.59 30 0.74 0.60 0.51 1.000 508 .509 44 0.16 -0.11 0.23 0.52 0.51 0.37 15.490 3 64 0.51 26 0.74 0.60 0.51 1.000 509 .510 33 0.16 -0.18 0.17 0.46 0.39 0.31 25.546 4 55 0.58 24 0.74 0.60 0.51 1.000 510 .511 33 0.27 0.03 0.18 0.53 0.35 0.41 7.6586 2 58 0.53 29 0.74 0.60 0.51 1.000 511 .512 25 0.14 -0.06 0.13 0.41 0.44 0.32 21.220 3 56 0.54 25 0.74 0.60 0.51 1.000 512 .513 27 0.32 -0.12 0.29 0.53 0.39 0.42 39.109 5 33 0.69 28 0.74 0.60 0.51 1.000 513 .514 31 0.19 -0.09 0.03 0.47 0.36 0.38 6.3621 2 58 0.52 26 0.74 0.60 0.51 1.000 514 .515 24 0.06 -0.07 0.09 0.58 0.46 0.25 12.158 2 67 0.53 27 0.74 0.60 0.51 1.000 515 .516 33 0.30 -0.05 0.11 0.52 0.40 0.30 10.871 3 64 0.51 28 0.74 0.60 0.51 1.000 516 .517 27 0.16 -0.02 0.08 0.45 0.34 0.30 9.4902 2 78 0.37 25 0.74 0.60 0.51 1.000 517 .518 28 0.31 -0.22 0.20 0.61 0.52 0.36 15.533 3 43 0.58 32 0.74 0.60 0.51 1.000 518 .519 34 0.28 -0.15 0.17 0.57 0.39 0.28 20.811 5 53 0.53 30 0.74 0.60 0.51 1.000 519 .520 28 0.09 0.06 0.17 0.47 0.42 0.39 9.4152 2 57 0.60 24 0.74 0.60 0.51 1.000 Background pixels updated = 85.63% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 520 .521 37 0.34 -0.06 0.22 0.52 0.39 0.39 8.0865 2 51 0.53 27 0.74 0.60 0.51 1.000 521 .522 31 0.23 -0.20 0.07 0.43 0.37 0.39 32.331 5 58 0.61 31 0.74 0.60 0.51 1.000 522 .523 31 0.25 -0.11 0.21 0.62 0.43 0.33 22.971 5 48 0.57 28 0.74 0.60 0.51 1.000 523 .524 29 0.25 -0.02 0.12 0.51 0.45 0.43 37.801 5 62 0.51 24 0.74 0.60 0.51 1.000 524 .525 33 0.16 -0.20 0.20 0.52 0.40 0.35 13.349 3 48 0.62 26 0.74 0.60 0.51 1.000 525 .526 23 0.40 -0.08 0.15 0.54 0.41 0.32 20.303 4 48 0.60 27 0.74 0.60 0.51 1.000 526 .527 33 0.28 -0.08 0.24 0.57 0.30 0.46 15.874 4 45 0.58 26 0.74 0.60 0.51 1.000 527 .528 32 0.27 -0.18 0.12 0.49 0.42 0.33 25.019 5 50 0.60 29 0.74 0.60 0.51 1.000 528 .529 36 0.23 -0.03 0.15 0.51 0.43 0.35 12.937 3 61 0.56 26 0.74 0.60 0.51 1.000 529 .530 34 0.27 -0.15 0.15 0.48 0.38 0.30 9.8294 3 59 0.54 27 0.74 0.60 0.51 1.000 530 .531 29 0.41 -0.16 0.25 0.57 0.37 0.38 12.942 3 48 0.57 28 0.74 0.60 0.51 1.000 531 .532 24 0.28 -0.02 0.19 0.51 0.33 0.32 29.065 4 58 0.51 26 0.74 0.60 0.51 1.000 532 .533 34 0.29 -0.19 0.05 0.59 0.38 0.28 23.584 4 59 0.50 27 0.74 0.60 0.51 1.000 533 .534 21 0.10 -0.10 0.16 0.68 0.40 0.36 8.7847 2 57 0.53 23 0.74 0.60 0.51 1.000 534 .535 22 0.21 -0.09 0.14 0.48 0.54 0.27 23.099 4 77 0.47 26 0.74 0.60 0.51 1.000 535 .536 33 0.11 -0.10 0.15 0.50 0.36 0.29 7.1556 2 73 0.48 29 0.74 0.60 0.51 1.000 536 .537 43 0.20 -03 0.92 0.029 0.011 0.0 0.000 0.000 0.00 .16-.66 .20 .31 .70 .21 0.941 399 39 349 254 69.4 3.798 1.62 1.19 0.549 0.050 1.1 0.000 1.495 0.00 .10 .08 .03 .51 .43 .24 1.255 4541 407 3396 3409 63.2 5.366 2.22 1.44 0.584 0.003 1.7 0.971 1.213 0.78 .09 .10 .04 .50 .45 .28 1.569 6868 748 5471 5505 47.2 15.132 4.66 1.73 0.594 -0.016 3.5 0.462 1.178 1.11 .10 .11 .08 .47 .46 .30 1.883 4927 772 3704 4753 39.4 32.412 7.16 2.01 0.578 -0.010 4.7 0.546 1.083 0.61 .09 .06 .13 .44 .43 .35 2.197 831 137 658 786 26.2 74.138 15.12 2.31 0.557 0.022 10.4 3.069 1.042 0.00-.02-.07 .08 .34 .35 .36 2.510 226 39 182 198 23.0 133.060 29.72 2.66 0.574 -0.106 18.9 0.362 1.031 0.85-.07-.16 .02 .32 .36 .40 2.824 68 14 57 61 14.7 348.577 49.60 2.92 0.497 0.209 42.2 0.000 0.799 0.00-.14-.20 .08 .29 .37 .49 3.138 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 36 3 36 33 80.6 5.362 2.18 1.70 0.817 -0.246 2.2 0.000 7.336 0.00-1.6 .02-.11 1.6 1.0 .36 -1.380 18 4 18 18100.0 -0.084474 -0.05 1.71 3.240-53.500 2.9 0.000 2.958 0.00-1.3 .03-.10 1.3 .57 .28 -1.260 29 0 29 23 82.8 1.067 0.52 1.64 0.869 -1.086 1.0 0.000 0.000 0.00-1.2 .09-.16 1.2 .50 .30 -1.140 64 11 63 51 85.9 1.180 0.55 1.65 1.482 -1.741 1.9 0.000 3.759 0.00-1.1 .09-.12 1.1 .48 .29 -1.020 99 10 99 81 76.8 2.987 1.29 1.72 1.780 -1.429 3.7 0.00013.117 0.00-.95-.01-.13 .95 .55 .31 -0.900 209 19 206 183 81.3 4.501 1.99 1.70 1.198 -0.660 2.9 0.000 3.770 0.00-.84 .11-.11 .84 .45 .32 -0.780 317 32 316 281 71.6 14.137 5.12 1.68 0.868 -0.125 6.3 2.366 2.835 0.00-.71 .11-.08 .71 .52 .29 -0.660 499 44 495 440 59.9 17.585 5.61 1.73 0.692 -0.056 4.1 0.02115.394 0.00-.59 .16-.05 .59 .46 .27 -0.540 827 87 809 728 58.8 21.722 6.75 1.75 0.614 -0.026 4.8 0.536 2.489 0.50-.48 .12-.02 .48 .43 .28 -0.420 1183 119 1147 1065 48.4 31.594 8.86 1.80 0.511 0.061 4.8 0.626 1.024 0.54-.36 .11 .02 .36 .42 .30 -0.300 1509 199 1450 1316 48.0 26.981 8.01 1.79 0.561 -0.059 4.7 0.537 1.045 0.84-.24 .06 .03 .24 .40 .31 -0.180 1837 241 1753 1582 46.9 29.825 8.61 1.79 0.531 0.052 4.8 0.439 0.867 0.67-.12 .05 .04 .12 .39 .30 -0.060 2249 285 2111 1924 43.4 30.293 8.36 1.80 0.578 0.001 5.0 1.051 0.968 0.60 .00 .07 .07 .04 .40 .30 0.060 1930 256 1820 1636 43.6 24.335 6.71 1.79 0.571 0.013 4.6 0.503 1.124 0.51 .12 .07 .08 .12 .41 .31 0.180 1709 215 1650 1422 46.3 20.783 5.99 1.76 0.588 -0.025 3.8 1.516 1.169 0.83 .24 .06 .11 .24 .41 .30 0.300 1465 178 1431 1169 48.9 18.070 5.26 1.75 0.619 -0.058 3.9 3.535 1.142 0.00 .36 .06 .12 .36 .44 .31 0.420 1124 157 1091 903 47.2 17.208 4.87 1.74 0.546 0.009 2.7 0.257 0.996 0.11 .48 .07 .13 .48 .47 .31 0.540 910 100 891 712 49.3 15.956 4.50 1.73 0.593 -0.004 2.9 0.335 0.977 0.00 .59 .08 .18 .59 .48 .34 0.660 683 76 675 529 43.2 15.103 4.03 1.71 0.512 0.054 2.3 0.473 1.055 0.83 .71 .12 .22 .72 .52 .34 0.780 426 48 425 324 43.7 15.123 4.25 1.68 0.517 0.106 2.2 4.012 0.972 0.47 .84 .09 .24 .84 .55 .34 0.900 266 26 262 207 43.2 16.069 4.25 1.71 0.559 0.025 2.6 0.000 1.147 0.00 .96 .08 .28 .96 .54 .39 1.020 182 19 181 137 41.2 16.103 4.02 1.71 0.584 0.033 3.2 0.747 1.326 0.00 1.1 .05 .28 1.1 .60 .40 1.140 125 17 123 89 36.8 14.391 3.72 1.69 0.580 0.057 2.5 0.039 1.331 0.00 1.2 .10 .32 1.2 .65 .40 1.260 58 6 58 38 29.3 14.921 3.69 1.67 0.614 -0.041 3.2 0.532 0.824 0.85 1.3 .20 .41 1.3 .70 .50 1.380 109 4 109 76 27.5 15.396 3.72 1.64 0.492 0.171 2.1 1.136 4.414 1.27 1.6 .03 .42 1.6 .74 .49 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 17 2 17 13 70.6 2.117 1.06 1.79 2.360 -2.561 3.9 0.000 0.295 0.00-.25-1.9-.10 1.1 2.0 .36 -1.380 9 1 9 4 88.9 3.707 1.31 1.65 1.059 -0.993 3.0 0.00049.705 0.00 .37-1.3 .08 .93 1.3 .23 -1.260 17 1 17 14 76.5 3.296 1.67 1.72 1.702 -1.214 5.4 0.000 4.254 0.00-.10-1.2 .08 .83 1.2 .35 -1.140 41 7 41 33 85.4 2.510 1.14 1.73 3.205 -2.867 6.9 0.00013.513 0.00 .19-1.1 .04 .65 1.1 .32 -1.020 81 10 80 67 79.0 3.438 1.45 1.76 1.230 -0.903 2.6 0.075 2.447 0.00 .15-.95 .05 .59 .96 .29 -0.900 163 24 160 137 74.2 5.333 2.20 1.71 1.110 -0.529 4.1 3.399 1.554 0.00 .15-.83 .09 .52 .84 .35 -0.780 313 56 310 271 69.3 11.119 4.07 1.73 0.741 -0.074 3.2 0.992 1.084 0.96 .13-.72 .08 .54 .72 .33 -0.660 562 92 550 492 52.0 30.640 8.86 1.82 0.516 -0.023 4.1 0.377 0.885 0.00 .21-.59 .14 .57 .59 .35 -0.540 935 187 898 812 49.7 36.979 9.72 1.85 0.497 0.098 4.5 0.643 0.819 0.88 .19-.48 .18 .49 .48 .41 -0.420 1361 289 1275 1191 49.3 28.713 8.15 1.83 0.555 -0.008 4.5 0.458 0.852 0.64 .13-.36 .16 .47 .36 .39 -0.300 1596 288 1516 1363 51.5 22.530 6.97 1.79 0.647 -0.086 5.1 0.360 1.007 0.25 .08-.24 .13 .43 .24 .34 -0.180 1794 280 1722 1499 53.4 18.659 6.02 1.76 0.700 -0.106 4.6 0.499 1.573 0.32 .06-.12 .09 .43 .13 .31 -0.060 2063 291 1947 1740 51.4 21.411 6.80 1.75 0.548 0.028 3.9 0.877 1.365 0.66 .05 .00 .08 .42 .04 .29 0.060 1879 189 1791 1599 48.5 18.311 5.75 1.75 0.637 -0.079 4.2 0.792 1.621 1.11 .04 .12 .06 .42 .13 .28 0.180 1684 141 1607 1412 49.2 20.120 6.12 1.75 0.638 -0.081 4.8 0.513 1.278 0.56 .04 .24 .05 .43 .24 .28 0.300 1506 97 1425 1279 46.6 21.783 6.22 1.75 0.582 -0.005 4.1 0.846 2.376 1.02 .06 .36 .04 .43 .36 .27 0.420 1308 78 1241 1096 41.1 23.724 6.20 1.74 0.532 0.051 3.4 2.667 2.683 0.07 .07 .48 .03 .46 .48 .28 0.540 913 59 880 741 38.8 23.769 5.72 1.74 0.500 0.065 3.5 0.000 2.137 0.00 .11 .60 .05 .47 .60 .29 0.660 671 32 658 530 37.9 23.845 5.64 1.73 0.473 0.131 2.8 0.917 2.605 0.54 .10 .72 .05 .51 .72 .28 0.780 377 13 376 295 35.0 26.363 5.93 1.70 0.413 0.216 2.2 1.099 4.279 0.00 .10 .84 .04 .51 .84 .30 0.900 247 7 243 185 27.1 27.567 5.53 1.71 0.447 0.167 2.8 0.000 1.995 0.00 .17 .95 .11 .53 .95 .30 1.020 137 5 137 100 27.0 30.220 5.80 1.71 0.406 0.234 2.2 1.762 8.300 0.00 .20 1.1 .08 .59 1.1 .28 1.140 81 4 81 42 32.1 27.107 5.58 1.66 0.438 0.170 2.5 0.00019.473 0.00 .37 1.2 .16 .72 1.2 .33 1.260 49 1 49 24 22.4 26.446 5.55 1.64 0.671 -0.019 3.6 0.000 0.913 0.00 .38 1.3 .17 .73 1.3 .35 1.380 59 2 59 28 22.0 22.860 4.85 1.65 0.403 0.088 2.2 0.000 0.304 0.00 .48 1.7 .22 .99 1.7 .38 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 9 1 9 3 44.4 33.433 14.36 1.74 1.709 -0.020 1.1 0.000 7.449 0.00 .20-.25-1.7 .37 .42 1.7 -1.380 6 0 6 4 50.0 34.644 12.55 1.75 1.040 -0.038 1.1 0.000 0.000 0.00 .27-.12-1.3 .61 .29 1.3 -1.260 3 0 3 2100.0 0.6906167 0.38 2.14 4.527 -2.353 1.7 0.000 0.000 0.00-.07-.28-1.2 .48 .34 1.2 -1.140 8 0 8 6 62.5 73.180 20.56 1.97 0.607 0.063 3.1 0.000 0.000 0.00-.09-.19-1.1 .36 .42 1.1 -1.020 19 1 19 16 47.4 22.189 7.31 1.97 0.574 -0.375 2.8 0.00013.117 0.00 .05-.07-.94 .38 .31 .94 -0.900 17 0 17 12 52.9 53.568 18.88 1.87 0.200 0.070 3.8 0.000 0.000 0.00 .01-.12-.84 .35 .45 .84 -0.780 58 4 58 48 69.0 62.867 20.60 1.78 0.363 0.128 5.6 0.256 3.804 0.00-.07 .03-.71 .39 .47 .71 -0.660 153 20 153 126 68.6 32.955 11.62 1.86 0.539 -0.128 8.2 0.525 1.017 0.85-.14 .05-.59 .50 .57 .59 -0.540 410 33 407 349 59.3 43.467 13.53 1.82 0.566 0.072 6.4 2.556 6.095 0.41-.17 .09-.47 .41 .49 .47 -0.420 875 73 859 737 61.0 21.672 7.28 1.75 0.589 -0.054 4.3 1.305 5.065 0.80-.17 .14-.35 .47 .46 .36 -0.300 1779 132 1698 1508 56.3 21.458 6.95 1.74 0.612 -0.064 4.3 0.511 1.831 3.31-.10 .10-.24 .42 .43 .24 -0.180 2307 168 2175 1955 55.0 18.357 5.81 1.72 0.591 -0.037 3.9 0.770 3.965 0.38-.04 .12-.12 .41 .43 .13 -0.060 2842 225 2640 2404 52.7 17.386 5.39 1.73 0.628 -0.032 4.1 2.100 2.561 0.84 .05 .10 .00 .40 .42 .04 0.060 2832 265 2643 2354 48.5 16.930 5.06 1.74 0.625 -0.040 3.7 1.467 2.122 0.62 .12 .08 .12 .43 .43 .13 0.180 2496 271 2362 2057 45.6 15.580 4.51 1.76 0.655 -0.097 3.7 0.532 1.768 0.58 .19 .09 .24 .48 .45 .24 0.300 1856 284 1772 1508 42.5 20.613 5.64 1.77 0.586 -0.012 4.1 0.424 1.323 0.37 .27 .08 .36 .55 .47 .36 0.420 1136 254 1097 973 31.4 35.330 8.19 1.82 0.473 0.108 4.2 0.450 0.788 0.69 .26-.00 .47 .54 .46 .48 0.540 617 229 607 513 21.6 47.464 9.29 1.91 0.472 0.092 4.6 0.466 0.864 0.66 .31-.11 .59 .60 .46 .59 0.660 261 135 259 229 19.9 77.866 12.97 1.98 0.469 0.151 5.7 0.000 0.787 0.00 .27-.15 .71 .56 .43 .71 0.780 75 31 74 67 17.3 84.104 14.99 1.97 0.451 0.084 4.9 0.000 0.786 0.00 .28-.20 .83 .54 .40 .83 0.900 33 8 33 29 21.2 72.399 13.73 1.91 0.412 0.164 4.3 0.000 0.774 0.00 .16-.05 .96 .58 .39 .96 1.020 23 6 23 23 39.1 82.965 15.12 1.95 0.507 0.389 5.6 0.000 0.929 0.00 .07-.01 1.1 .38 .52 1.1 1.140 18 6 18 15 11.1 61.626 10.64 1.93 0.461 -0.027 4.5 0.000 0.985 0.00 .39-.11 1.2 .70 .51 1.2 1.260 7 3 7 7 57.1 17.238 3.74 1.83 0.383 0.321 1.2 0.000 0.853 0.00 .09-.18 1.3 .42 .46 1.3 1.380 23 7 23 22 52.2 16.638 4.76 1.79 0.356 -0.077 1.5 0.000 0.847 0.00 .17 .07 1.7 .60 .41 1.7 1.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2896 0 2896 0 53.7 15.268 5.46 1.61 0.000 0.000 0.0 0.000 0.000 0.00 .20 .15 .08 .52 .51 .31 1.000 14880 2127 7440 14880 47.1 24.125 6.69 1.79 0.574 0.000 4.1 0.000 1.067 0.00 .07 .06 .08 .45 .43 .31 2.000 87 29 29 87 64.4 19.365 5.47 1.89 0.486 0.000 2.2 0.546 0.603 0.72 .22-.10 .06 .57 .42 .30 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 17863 2156 10365 14967 48.2 22.666 6.52 1.76 0.573 0.000 4.1 0.546 1.063 0.72 .09 .08 .08 .46 .44 .31 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 2520 415 1374 2288 20.8 80.567 17.75 2.17 0.561 0.000 12.4 0.413 1.039 0.85-.02-.04 .08 .33 .35 .38 1.616 2449 354 1324 2247 30.1 31.328 7.64 1.91 0.589 0.000 5.6 0.715 1.105 0.54 .04 .06 .13 .39 .42 .34 1.283 2171 276 1203 1933 39.0 21.009 5.22 1.87 0.582 0.000 3.7 0.791 1.073 0.64 .08 .12 .11 .44 .49 .31 1.120 1951 231 1112 1676 46.7 13.806 3.65 1.82 0.583 0.000 2.5 0.809 1.063 0.23 .13 .12 .10 .47 .49 .31 1.018 1772 192 1034 1473 54.9 10.248 2.97 1.76 0.580 0.000 1.9 0.359 1.030 0.56 .12 .12 .09 .51 .49 .30 0.945 1639 171 974 1330 57.3 7.607 2.46 1.68 0.590 0.000 1.6 0.000 1.092 0.00 .16 .11 .08 .51 .48 .30 0.889 1551 155 937 1224 62.6 5.445 2.07 1.58 0.580 -0.000 1.3 0.815 1.298 0.82 .15 .10 .07 .51 .44 .27 0.845 1474 135 897 1150 67.2 4.194 1.72 1.49 0.596 0.000 1.2 0.647 1.268 0.74 .11 .09 .05 .52 .43 .28 0.808 1363 119 852 1018 71.5 3.478 1.44 1.41 0.557 0.000 1.0 0.556 1.290 0.93 .10 .07 .04 .52 .44 .28 0.777 973 108 658 628 77.0 2.666 1.10 1.30 0.627 0.000 0.9 0.682 1.293 0.60 .09 .05 .02 .55 .43 .26 0.750 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 8453 1007 6460 6839 95.4 1.021 0.54 1.68 3.767 -4.717 4.5 2.743 7.501 0.75 .03 .02 .02 .47 .43 .28 4.556 2458 291 2303 2032 21.6 6.547 2.37 1.71 1.208 -0.662 3.2 0.684 2.169 0.69 .13 .08 .09 .47 .41 .28 9.112 2251 234 2113 1889 0.8 13.085 3.35 1.76 0.704 -0.213 2.7 0.736 1.537 0.19 .19 .15 .14 .49 .44 .29 18.223 1981 233 1824 1741 0.0 26.070 4.91 1.85 0.512 -0.008 3.0 0.458 1.094 0.58 .19 .17 .18 .48 .49 .34 36.447 1446 205 1331 1298 0.0 50.234 8.00 1.94 0.453 0.076 4.1 0.0.05 0.45 0.55 0.26 33.229 4 45 0.61 26 0.77 0.56 0.48 1.000 245 .246 34 0.05 0.33 -0.01 0.48 0.61 0.26 42.429 5 44 0.64 27 0.77 0.56 0.48 1.000 246 .247 28 0.15 0.26 0.02 0.54 0.49 0.26 15.611 3 54 0.57 26 0.77 0.56 0.48 1.000 247 .248 27 0.06 0.33 0.05 0.43 0.57 0.25 36.149 5 37 0.65 26 0.77 0.56 0.48 1.000 248 .249 16 -0.03 0.24 -0.08 0.48 0.54 0.30 35.790 6 31 0.69 23 0.77 0.56 0.48 1.000 249 .250 31 0.16 0.48 -0.12 0.53 0.71 0.50 14.060 4 39 0.54 27 0.77 0.56 0.48 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 6.6622 0.9605 6.115 43.431 A B C Alpha Beta Gamma Vol 9.5389 23.2300 27.2766 90.000 121.500 90.000 5153.47 0.0044 0.0093 0.0141 0.000 0.012 0.000 6.50 Corrected for goodness of fit: 0.0115 0.0239 0.0364 0.000 0.031 0.000 16.80 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.865 56.244 -116.492 Goniometer zeros (deg): 0.0000 -0.3534 0.0000 -0.2350 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.3359 0.1741 0.0578 -0.3707 0.7953 -0.2737 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 8.99423e+03 7.33618e+03 2.58 25 1 Background pixels updated = 86.60% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 250 .251 34 0.17 0.39 0.06 0.47 0.67 0.29 16.534 3 47 0.53 26 0.77 0.56 0.48 1.000 251 .252 27 -0.06 0.25 0.01 0.56 0.59 0.18 9.8110 2 59 0.51 26 0.77 0.56 0.48 1.000 252 .253 31 0.03 0.40 0.04 0.43 0.54 0.29 19.155 4 52 0.60 30 0.77 0.56 0.48 1.000 253 .254 32 0.04 0.43 0.03 0.45 0.63 0.22 15.920 4 41 0.62 28 0.77 0.56 0.48 1.000 254 .255 32 0.08 0.35 0.05 0.50 0.60 0.25 15.910 3 47 0.55 26 0.77 0.56 0.48 1.000 255 .256 33 0.07 0.39 0.13 0.55 0.65 0.36 19.338 4 39 0.60 26 0.77 0.56 0.48 1.000 256 .257 36 -0.00 0.41 0.00 0.38 0.57 0.32 15.690 3 44 0.60 26 0.77 0.56 0.48 1.000 257 .258 30 0.04 0.40 -0.07 0.44 0.57 0.19 27.888 4 50 0.58 27 0.77 0.56 0.48 1.000 258 .259 29 -0.06 0.07 -0.03 0.42 0.49 0.24 59.592 5 62 0.53 26 0.77 0.56 0.48 1.000 259 .260 33 0.04 0.23 -0.02 0.48 0.62 0.27 15.245 3 48 0.58 29 0.77 0.56 0.48 1.000 Background pixels updated = 87.03% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 260 .261 30 -0.05 0.34 -0.00 0.47 0.58 0.27 14.436 3 40 0.58 27 0.77 0.56 0.48 1.000 261 .262 32 0.16 0.38 0.04 0.51 0.63 0.29 17.329 4 44 0.57 28 0.76 0.56 0.48 1.000 262 .263 28 0.02 0.36 0.03 0.44 0.63 0.24 17.980 4 39 0.64 27 0.76 0.56 0.48 1.000 263 .264 26 0.13 0.36 0.07 0.52 0.60 0.29 20.674 3 46 0.56 25 0.76 0.56 0.48 1.000 264 .265 22 0.26 0.46 0.11 0.48 0.58 0.22 12.793 3 59 0.51 28 0.76 0.56 0.48 1.000 265 .266 32 -0.01 0.17 0.00 0.49 0.47 0.24 25.429 4 56 0.58 27 0.76 0.56 0.48 1.000 266 .267 29 0.04 0.33 0.02 0.44 0.64 0.17 36.194 5 41 0.64 27 0.77 0.56 0.48 1.000 267 .268 30 0.03 0.28 -0.06 0.40 0.54 0.27 39.286 6 43 0.62 29 0.77 0.56 0.48 1.000 268 .269 33 0.17 0.40 0.00 0.54 0.60 0.26 19.253 4 39 0.61 26 0.77 0.56 0.48 1.000 269 .270 35 0.07 0.32 0.02 0.50 0.60 0.22 25.268 4 54 0.56 30 0.77 0.56 0.48 1.000 270 .271 33 -0.12 0.29 -0.03 0.41 0.57 0.25 14.218 4 33 0.61 31 0.77 0.56 0.48 1.000 271 .272 18 0.08 0.17 0.03 0.42 0.48 0.25 67.554 8 39 0.55 27 0.77 0.56 0.48 1.000 272 .273 27 0.00 0.18 0.07 0.40 0.50 0.32 22.503 4 37 0.63 25 0.77 0.56 0.48 1.000 273 .274 21 0.10 0.34 0.05 0.52 0.48 0.15 12.808 3 38 0.61 24 0.77 0.56 0.48 1.000 274 .275 32 0.11 0.43 0.12 0.49 0.71 0.27 29.418 5 34 0.64 25 0.77 0.56 0.48 1.000 275 .276 33 0.01 0.32 0.01 0.45 0.65 0.26 17.366 3 52 0.56 25 0.76 0.57 0.48 1.000 276 .277 32 -0.09 0.27 -0.06 0.37 0.56 0.42 22.738 4 47 0.55 28 0.76 0.57 0.48 1.000 277 .278 32 0.10 0.40 0.07 0.42 0.66 0.21 23.189 4 41 0.57 26 0.76 0.57 0.48 1.000 278 .279 31 0.20 0.38 0.05 0.54 0.72 0.30 22.430 4 35 0.58 27 0.76 0.57 0.48 1.000 279 .280 29 0.02 0.25 0.05 0.47 0.47 0.26 20.685 3 55 0.52 30 0.76 0.57 0.48 1.000 Background pixels updated = 86.15% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 280 .281 26 0.11 0.32 0.04 0.46 0.54 0.21 16.884 3 50 0.53 29 0.76 0.57 0.48 1.000 281 .282 38 -0.08 0.31 0.15 0.50 0.53 0.39 34.324 5 47 0.62 28 0.76 0.57 0.48 1.000 282 .283 34 0.13 0.22 0.02 0.48 0.58 0.19 36.804 5 38 0.59 27 0.76 0.57 0.48 1.000 283 .284 25 0.17 0.31 0.09 0.64 0.61 0.32 45.677 7 44 0.62 26 0.76 0.57 0.48 1.000 284 .285 29 0.16 0.64 0.15 0.70 0.87 0.29 23.423 4 34 0.64 24 0.76 0.57 0.48 1.000 285 .286 32 0.04 0.27 0.03 0.39 0.51 0.18 18.428 3 63 0.52 28 0.76 0.57 0.48 1.000 286 .287 30 -0.04 0.27 -0.04 0.45 0.53 0.27 34.482 5 50 0.61 27 0.76 0.57 0.48 1.000 287 .288 36 0.01 0.26 0.01 0.46 0.60 0.40 15.891 4 39 0.60 29 0.76 0.57 0.48 1.000 288 .289 31 -0.11 0.30 -0.00 0.55 0.56 0.29 19.814 4 35 0.61 28 0.76 0.57 0.48 1.000 289 .290 31 0.05 0.33 0.13 0.34 0.57 0.37 33.650 5 39 0.61 28 0.76 0.57 0.48 1.000 290 .291 33 0.01 0.18 -0.02 0.51 0.48 0.35 31.507 5 52 0.62 29 0.77 0.57 0.48 1.000 291 .292 27 0.21 0.42 0.06 0.53 0.67 0.23 14.144 3 33 0.61 30 0.77 0.57 0.48 1.000 292 .293 20 -0.10 0.07 -0.06 0.44 0.80 0.33 25.978 4 55 0.57 28 0.77 0.57 0.48 1.000 293 .294 18 0.16 0.34 0.02 0.53 0.54 0.21 12.023 2 56 0.50 27 0.77 0.57 0.49 1.000 294 .295 33 0.10 0.33 0.01 0.43 0.60 0.28 11.331 2 52 0.51 26 0.77 0.57 0.49 1.000 295 .296 35 0.11 0.49 -0.03 0.45 0.74 0.26 25.649 4 34 0.57 26 0.77 0.57 0.49 1.000 296 .297 34 -0.08 0.15 -0.04 0.30 0.46 0.28 9.8403 3 50 0.60 25 0.77 0.57 0.49 1.000 297 .298 22 0.04 0.39 -0.03 0.43 0.63 0.24 12.217 3 45 0.60 30 0.77 0.57 0.48 1.000 298 .299 30 -0.01 0.47 0.09 0.43 0.61 0.21 26.628 5 20 0.69 26 0.77 0.57 0.48 1.000 299 .300 27 0.07 0.39 0.05 0.55 0.61 0.23 12.444 3 44 0.54 28 0.77 0.57 0.48 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 7.2888 0.9423 5.589 44.313 A B C Alpha Beta Gamma Vol 9.5347 23.3058 27.4112 90.000 121.467 90.000 5195.35 0.0043 0.0088 0.0132 0.000 0.011 0.000 6.20 Corrected for goodness of fit: 0.0116 0.0237 0.0357 0.000 0.031 0.000 16.76 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.735 56.219 -116.689 Goniometer zeros (deg): 0.0000 -0.3644 0.0000 -0.2526 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6456 1.1764 0.0664 -0.1260 0.5485 -0.2286 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.02894e+04 8.06526e+03 2.71 25 1 BG snapshot written to ./work/bgsnap01.002 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 954 InitialProfileWt = 0.000 Averaged profile Sum = 0.995252; Maximum = 0.040129 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 3 3 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 3 3 3 1 0 0 0 1 4 10 13 8 3 1 0 0 0 0 0 1 1 0 0 0 0 1 3 5 6 4 2 1 0 0 2 10 21 27 16 5 1 0 0 0 0 0 1 1 0 0 0 0 1 4 6 5 3 2 1 0 1 3 12 22 22 12 4 1 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 1 0 0 0 2 6 9 8 4 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 1 1 1 0 0 0 1 2 2 1 1 0 0 0 0 1 1 1 1 1 0 0 0 1 2 4 6 4 2 1 0 0 1 2 5 7 5 2 1 0 0 0 1 3 5 4 2 1 0 0 2 7 19 30 19 6 1 0 0 2 6 22 37 26 9 2 0 0 1 3 13 24 19 8 2 1 1 4 16 47 73 45 12 2 0 0 3 15 56100 66 19 4 1 0 2 8 33 65 49 16 4 1 1 4 17 45 63 37 11 2 0 1 3 16 53 93 62 19 4 1 0 1 8 32 65 50 16 4 1 1 2 8 16 20 12 4 1 0 0 2 7 19 31 21 7 2 0 0 1 4 12 23 18 7 2 1 0 1 2 3 4 2 1 1 0 0 1 2 4 5 4 2 1 0 0 0 1 3 4 3 2 1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 8 8 4 2 1 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 2 8 19 18 7 2 1 0 0 1 1 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 2 8 20 19 8 2 1 0 0 0 1 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 4 9 8 4 2 1 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 86.64% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 300 .301 33 0.05 0.30 0.13 0.45 0.53 0.39 22.249 4 39 0.63 25 0.77 0.57 0.48 1.000 301 .302 25 0.27 0.24 0.14 0.46 0.52 0.25 17.371 4 36 0.61 29 0.77 0.57 0.49 1.000 302 .303 29 -0.06 0.24 0.09 0.44 0.54 0.31 16.538 3 45 0.60 28 0.77 0.57 0.49 1.000 303 .304 30 -0.06 0.34 0.09 0.43 0.61 0.29 18.480 4 33 0.68 26 0.77 0.57 0.49 1.000 304 .305 35 -0.03 0.26 0.09 0.53 0.53 0.21 28.635 4 54 0.62 26 0.77 0.57 0.49 1.000 305 .306 35 0.13 0.31 0.19 0.51 0.55 0.37 21.052 4 51 0.60 26 0.77 0.57 0.49 1.000 306 .307 28 0.20 0.41 0.16 0.44 0.62 0.26 13.958 3 46 0.55 27 0.77 0.57 0.49 1.000 307 .308 29 -0.04 0.22 0.05 0.36 0.56 0.30 64.148 6 48 0.61 24 0.77 0.57 0.49 1.000 308 .309 27 -0.04 0.29 0.08 0.40 0.53 0.23 25.230 4 33 0.69 27 0.77 0.57 0.50 1.000 309 .310 36 0.06 0.31 0.04 0.53 0.57 0.25 18.517 4 44 0.60 28 0.77 0.57 0.50 1.000 310 .311 29 -0.10 0.25 0.09 0.40 0.49 0.23 22.040 4 38 0.65 26 0.77 0.57 0.50 1.000 311 .312 32 -0.03 0.16 0.12 0.53 0.58 0.31 19.730 4 44 0.57 27 0.77 0.57 0.50 1.000 312 .313 30 0.05 0.29 0.08 0.45 0.46 0.23 17.985 4 47 0.63 31 0.77 0.57 0.50 1.000 313 .314 40 0.05 0.26 0.05 0.39 0.48 0.27 13.169 3 38 0.62 26 0.77 0.57 0.50 1.000 314 .315 30 0.01 0.14 0.01 0.48 0.39 0.26 16.575 3 60 0.55 27 0.77 0.57 0.50 1.000 315 .316 14 0.11 0.08 0.15 0.47 0.53 0.29 8.0450 2 64 0.61 32 0.76 0.57 0.50 1.000 316 .317 20 0.02 0.17 0.04 0.57 0.48 0.44 15.845 3 50 0.61 30 0.76 0.57 0.50 1.000 317 .318 41 0.15 0.21 0.11 0.43 0.50 0.28 13.196 3 41 0.56 27 0.76 0.57 0.50 1.000 318 .319 35 -0.21 0.31 0.21 0.43 0.53 0.38 23.791 4 23 0.70 26 0.76 0.57 0.50 1.000 319 .320 27 -0.01 0.36 0.10 0.49 0.53 0.23 43.869 5 41 0.66 29 0.76 0.57 0.50 1.000 Background pixels updated = 86.56% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 320 .321 25 -0.03 0.15 0.07 0.41 0.59 0.32 20.934 4 56 0.58 26 0.76 0.57 0.50 1.000 321 .322 25 -0.05 0.30 0.05 0.52 0.55 0.24 26.580 4 32 0.65 27 0.76 0.57 0.50 1.000 322 .323 30 -0.08 0.38 0.12 0.35 0.55 0.24 33.267 5 37 0.68 25 0.76 0.57 0.50 1.000 323 .324 35 0.02 0.23 0.09 0.43 0.48 0.30 32.708 6 40 0.67 28 0.76 0.57 0.50 1.000 324 .325 31 0.01 0.13 0.08 0.39 0.47 0.36 26.238 5 42 0.63 27 0.76 0.58 0.50 1.000 325 .326 25 0.01 0.26 0.13 0.52 0.56 0.45 10.135 2 52 0.56 29 0.76 0.58 0.50 1.000 326 .327 30 -0.08 0.12 0.07 0.47 0.42 0.25 16.947 3 47 0.57 26 0.76 0.58 0.50 1.000 327 .328 30 0.11 0.20 0.12 0.47 0.51 0.28 9.7229 3 47 0.54 27 0.76 0.58 0.50 1.000 328 .329 31 0.07 0.39 0.11 0.42 0.61 0.28 30.595 5 39 0.62 26 0.76 0.58 0.50 1.000 329 .330 28 0.03 0.19 0.10 0.46 0.54 0.28 27.421 4 46 0.59 26 0.76 0.58 0.50 1.000 330 .331 31 0.03 0.30 0.17 0.62 0.63 0.34 36.966 5 48 0.61 26 0.76 0.58 0.50 1.000 331 .332 28 -0.14 0.28 0.14 0.46 0.49 0.37 34.301 5 43 0.73 27 0.76 0.58 0.50 1.000 332 .333 36 0.03 0.26 0.12 0.41 0.62 0.33 28.835 4 44 0.57 26 0.76 0.58 0.50 1.000 333 .334 23 0.04 0.16 0.12 0.30 0.50 0.25 15.173 3 39 0.66 28 0.76 0.58 0.50 1.000 334 .335 38 0.04 0.17 0.18 0.44 0.53 0.33 23.999 4 50 0.56 26 0.76 0.58 0.50 1.000 335 .336 35 -0.10 0.10 0.11 0.43 0.36 0.27 30.296 5 37 0.67 27 0.76 0.58 0.50 1.000 336 .337 23 -0.04 0.22 0.15 0.38 0.54 0.28 25.860 4 35 0.65 28 0.76 0.58 0.51 1.000 337 .338 27 -0.05 0.33 0.13 0.37 0.53 0.32 32.619 5 30 0.67 30 0.76 0.58 0.51 1.000 338 .339 29 -0.07 0.23 -0.04 0.50 0.57 0.29 14.186 3 52 0.57 25 0.76 0.58 0.51 1.000 339 .340 30 -0.03 0.13 0.05 0.41 0.40 0.28 18.712 4 33 0.64 23 0.76 0.58 0.51 1.000 Background pixels updated = 86.18% kla0040 # 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1366 1.03 1 1.000 546842095 1 0.567 93.50 234.56 54.825 270.000 1 -10 -10 15 2.29825 1.7166 4-0.82645 0.18922-0.05855-0.24791-0.91015 0.90826 0 403.27 205.73 24.58 403.99 205.94 24.47 1.026 0.12 15.38 332.00 159.52 2 5691 927 1563 7.34 1 1.000 546842096 -1 0.729 147.57 -55.59 54.825 270.000 1 -10 10 15 1.33589 1.6688 4-0.85836 0.21870-0.07337 0.37965-0.88245 0.88010 0 349.75 495.25 12.57 349.19 495.05 12.56 0.809 0.25 15.28 332.00 155.92 2 5691 1077 1364 3.77 1 1.000 546842096 1 0.568 94.05 233.92 54.825 270.000 1 -10 -10 14 10.143 3.164 4-0.80725 0.15374-0.05027-0.25676-0.92401 0.89310 0 404.25 204.97 31.26 404.29 205.30 31.66 1.029 0.68 15.44 332.00 161.53 2 5695 922 1560 9.50 1 1.000 546842097 -1 0.730 148.55 -56.36 54.825 270.000 1 -10 10 14 0.39369 1.5109 4-0.83488 0.18187-0.06229 0.36829-0.90345 0.87172 0 349.34 493.87 21.53 350.04 494.29 21.59 0.808 0.07 15.36 332.00 158.61 2 5695 1103 1382 6.48 1 1.000 546842097 1 0.568 93.65 232.54 54.825 270.000 1 -10 -10 13-2.03448 1.6154 4-0.78530 0.11662-0.04124-0.26490-0.93777 0.87621 0 404.46 204.59 38.50 405.19 204.60 38.72 1.030-0.14 15.50 332.00 163.70 2 5708 879 1543 11.62 1 1.000 546842098 -1 0.730 148.76 -56.74 54.825 270.000 1 -10 10 13 2.20327 1.5158 4-0.80962 0.13826-0.05130 0.35675-0.92239 0.85922 0 352.09 493.26 30.45 351.60 493.59 30.45 0.817 0.16 15.43 332.00 161.29 2 5708 1100 1375 9.14 1 1.000 546842098 1 0.573 96.39 231.93 54.825 270.000 1 -10 10 12 18.671 3.452 4-0.78352 0.09662-0.04052 0.34690-0.93880 0.84505 0 354.02 493.07 39.07 353.89 492.95 39.12 0.823 0.74 15.51 332.00 163.87 2 5729 1394 1369 11.74 1 1.000 546842099 1 0.576 98.32 231.74 54.825 270.000 1 -10 -11 17 13.315 3.662 4-0.87082 0.26401-0.07945-0.25807-0.86971 0.92979 0 410.39 192.86 7.51 409.79 193.06 7.81 1.050 0.38 15.24 332.00 154.40 2 5791 946 1529 2.34 1 1.000 546843118 -1 0.736 154.70 -68.46 54.825 270.000 1 -10 -11 16 26.739 6.200 4-0.85187 0.22925-0.07024-0.26779-0.88862 0.91705 0 409.01 191.99 15.11 408.84 192.51 15.14 1.045 0.75 15.31 332.00 156.68 2 5779 955 1540 4.54 1 1.000 546843119 -1 0.734 153.32 -69.34 54.825 270.000 1 -10 -11 15 7.41604 2.9701 4-0.83249 0.19586-0.06123-0.27459-0.90538 0.90431 0 407.51 192.27 22.40 408.53 191.89 22.38 1.040 0.39 15.37 332.00 158.87 2 5776 930 1539 6.71 1 1.000 546843120 -1 0.732 151.81 -69.05 54.825 270.000 1 -10 -11 14 0.38128 1.7451 4-0.81209 0.15651-0.05234-0.28421-0.92069 0.88751 0 409.15 191.45 29.61 408.79 191.24 29.51 1.045-0.10 15.43 332.00 161.03 2 5780 914 1531 8.85 1 1.000 546843121 -1 0.734 153.45 -69.88 54.825 270.000 1 -10 -11 13 0.25131 1.7900 4-0.79126 0.12071-0.04363-0.29372-0.93424 0.87073 0 409.60 190.28 36.57 409.68 190.52 36.49 1.047-0.13 15.49 332.00 163.12 2 5793 913 1515 10.95 1 1.000 546843122 -1 0.735 153.91 -71.05 54.825 270.000 1 -10 -12 17 0.02009 1.65988 4-0.87599 0.26941-0.08207-0.28693-0.86403 0.92404 0 415.18 178.07 5.33 414.58 178.71 5.65 1.065-0.04 15.22 332.00 153.75 2 5882 971 1523 1.70 1 1.000 546844142 -1 0.739 159.48 -83.26 54.825 270.000 1 -10 -12 16-0.40772 1.5184 4-0.85826 0.23685-0.07333-0.29428-0.88254 0.91261 0 413.46 178.10 12.61 413.62 178.14 12.92 1.059-0.24 15.28 332.00 155.93 2 5871 724 1525 3.88 1 1.000 546844143 -1 0.737 157.76 -83.23 54.825 270.000 1 -10 -12 15 4.15725 2.0875 4-0.83945 0.20143-0.06444-0.30291-0.89963 0.89879 0 413.28 177.64 19.83 413.27 177.53 20.08 1.058 0.53 15.35 332.00 158.10 2 5867 707 1527 6.02 1 1.000 546844144 -1 0.737 157.58 -83.68 54.825 270.000 1 -10 -12 14 12.715 3.819 4-0.81863 0.16435-0.05514-0.31199-0.91602 0.88299 0 413.17 176.99 27.34 413.56 176.85 27.14 1.058 0.60 15.41 332.00 160.35 2 5872 971 1516 8.14 1 1.000 546844145 -1 0.736 157.47 -84.34 54.825 270.000 1 -10 -12 13 3.23558 2.1069 4-0.79982 0.13031-0.04717-0.32179-0.92891 0.86687 0 414.28 175.43 33.76 414.41 176.13 34.07 1.061 0.57 15.46 332.00 162.28 2 5884 700 1517 10.22 1 1.000 546844146 -1 0.737 158.59 -85.90 54.825 270.000 1 -10 -12 12 0.80569 1.7645 4-0.77879 0.09216-0.03864-0.32839-0.94147 0.84877 0 416.08 175.64 40.58 415.91 175.33 40.84 1.067-0.11 15.52 332.00 164.32 2 5904 961 1518 12.25 1 1.000 546844147 -1 0.740 160.38 -85.68 54.825 270.000 1 -10 -13 17 9.06854 2.7464 4-0.88070 0.27518-0.08447-0.31342-0.85865 0.91820 0 419.15 164.05 3.30 419.65 163.98 3.29 1.077 0.36 15.21 332.00 153.14 2 5980 1001 1518 0.99 1 1.000 546845166 -1 0.741 163.46 -97.28 54.825 270.000 1 -10 -13 16 1.52558 1.6919 4-0.86379 0.24277-0.07600-0.32161-0.87704 0.90661 0 417.98 163.61 10.40 418.65 163.41 10.48 1.073-0.16 15.27 332.00 155.27 2 5969 996 1511 3.14 1 1.000 546845167 -1 0.739 162.29 -97.72 54.825 270.000 1 -10 -13 15-0.21561 1.7981 4-0.84629 0.20779-0.06757-0.33111-0.89370 0.89271 0 418.67 162.59 17.26 418.30 162.79 17.57 1.075 0.18 15.32 332.00 157.33 2 5966 955 1493 5.27 1 1.000 546845168 -1 0.739 162.98 -98.74 54.825 270.000 1 -10 -13 14-0.06581 1.85629 4-0.82667 0.17250-0.05865-0.33930-0.90997 0.87786 0 418.40 162.19 24.50 418.55 162.10 24.56 1.074 0.06 15.38 332.00 159.50 2 5970 960 1499 7.37 1 1.000 546845169 -1 0.739 162.70 -99.14 54.825 270.000 1 -10 -13 13 1.13237 1.8286 4-0.80669 0.13664-0.05007-0.34758-0.92439 0.86154 0 419.06 161.58 31.45 419.41 161.35 31.43 1.076 0.22 15.44 332.00 161.59 2 5982 969 1497 9.43 1 1.000 546845170 -1 0.740 163.36 -99.75 54.825 270.000 1 -10 -13 12 5.29357 2.8070 4-0.78575 0.09953-0.04141-0.35675-0.93751 0.84314 0 420.46 160.45 38.36 420.89 160.53 38.13 1.080 0.40 15.50 332.00 163.66 2 6002 989 1495 11.44 1 1.000 546845171 -1 0.741 164.76 -100.88 54.825 270.000 1 -10 -14 16 7.64999 2.1063 4-0.87071 0.24857-0.07940-0.35070-0.86982 0.89916 0 424.23 147.59 7.55 423.97 148.24 7.83 1.092 0.36 15.24 332.00 154.42 2 6073 942 1417 2.35 1 1.000 546846191 -1 0.742 168.53 -113.74 54.825 270.000 1 -10 -14 15 0.21095 1.8013 4-0.85391 0.21576-0.07120-0.35828-0.88672 0.88659 0 424.06 147.35 14.32 423.58 147.62 14.85 1.091 0.01 15.30 332.00 156.45 2 6070 931 1414 4.45 1 1.000 546846192 -1 0.741 168.36 -113.98 54.825 270.000 1 -10 -14 14 1.62110 1.9748 4-0.83506 0.18159-0.06237-0.36679-0.90330 0.87214 0 423.65 146.71 21.46 423.84 146.89 21.77 1.089 0.27 15.36 332.00 158.59 2 6074 935 1419 6.53 1 1.000 546846193 -1 0.741 167.96 -114.62 54.825 270.000 1 -10 -14 13 3.45169 2.1037 4-0.81544 0.14453-0.05377-0.37582-0.91832 0.85522 0 425.02 145.74 28.45 424.69 146.12 28.57 1.093 0.25 15.42 332.00 160.69 2 6086 942 1402 8.57 1 1.000 546846194 -1 0.742 169.32 -115.59 54.825 270.000 1 -10 -14 12 0.53598 1.8576 4-0.79471 0.10844-0.04507-0.38401-0.93213 0.83765 0 425.76 145.05 35.45 426.15 145.28 35.23 1.096 0.13 15.48 332.00 162.78 2 6105 925 1404 10.57 1 1.000 546846195 -1 0.743 170.06 -116.28 54.825 270.000 1 -10 -15 16 3.60664 2.0026 4-0.87752 0.25508-0.08284-0.37693-0.86231 0.89196 0 429.94 132.42 4.67 429.56 132.56 4.97 1.108 0.11 15.22 332.00 153.55 2 6183 959 1390 1.49 1 1.000 546847215 -1 0.743 174.24 -128.91 54.825 270.000 1 -10 -15 15 13.149 3.017 4-0.86121 0.22339-0.07474-0.38630-0.87964 0.87916 0 429.49 131.10 11.44 429.15 131.91 11.93 1.106 0.53 15.28 332.00 155.58 2 6180 1016 1390 3.58 1 1.000 546847216 -1 0.742 173.80 -130.23 54.825 270.000 1 -10 -15 14 0.33893 1.9085 4-0.84278 0.18839-0.06596-0.39289-0.89678 0.86521 0 429.46 131.53 18.59 429.38 131.19 18.78 1.106-0.12 15.33 332.00 157.73 2 6184 992 1383 5.63 1 1.000 546847217 -1 0.742 173.77 -129.80 54.825 270.000 1 -10 -15 13 6.97255 2.0902 4-0.82444 0.15353-0.05765-0.40183-0.91169 0.84921 0 430.64 130.39 25.29 430.26 130.36 25.51 1.109 0.51 15.39 332.00 159.74 2 6196 983 1373 7.65 1 1.000 546847218 -1 0.743 174.94 -130.94 54.825 270.000 1 -10 -15 12 21.188 4.537 4-0.80434 0.11791-0.04905-0.41073-0.92596 0.83168 0 431.49 129.23 32.24 431.71 129.48 32.11 1.112 0.59 15.45 332.00 161.82 2 6215 1034 1380 9.63 1 1.000 546847219 -1 0.744 175.79 -132.10 54.825 270.000 1 -10 -15 11 7.08832 2.4345 4-0.78576 0.08381-0.04142-0.41777-0.93750 0.81429 0 433.58 128.61 38.35 433.82 128.47 38.55 1.119 0.49 15.50 332.00 163.66 2 6241 983 1386 11.56 1 1.000 546847220 -1 0.746 177.89 -132.72 54.825 270.000 1 -10 -16 15 4.16447 1.7156 4-0.86881 0.23155-0.07846-0.41180-0.87184 0.87191 0 434.94 115.53 8.34 435.02 115.61 8.79 1.121 0.38 15.25 332.00 154.65 2 6295 999 1370 2.64 1 1.000 546848240 -1 0.743 179.25 -145.80 54.825 270.000 1 -10 -16 14 6.09365 2.0639 4-0.85096 0.19766-0.06981-0.42081-0.88946 0.85753 0 434.73 114.52 15.46 435.22 114.88 15.58 1.120 0.43 15.31 332.00 156.79 2 6299 1018 1362 4.67 1 1.000 546848241 -1 0.742 179.03 -146.81 54.825 270.000 1 -10 -16 13 3.19123 2.0515 4-0.83183 0.16219-0.06093-0.42768-0.90591 0.84226 0 435.05 114.69 22.64 436.10 114.01 22.25 1.120 0.22 15.37 332.00 158.94 2 6311 1026 1363 6.67 1 1.000 546848242 -1 0.742 179.35 -146.64 54.825 270.000 1 -10 -16 12 4.14173 1.9922 4-0.81546 0.12890-0.05378-0.43696-0.91831 0.82560 0 437.92 112.75 28.44 437.57 113.07 28.79 1.129 0.33 15.42 332.00 160.68 2 6329 1025 1337 8.64 1 1.000 546848243 -1 0.745 182.23 -148.58 54.825 270.000 1 -10 -16 11 5.02962 2.2824 4-0.79481 0.09145-0.04512-0.44457-0.93206 0.80670 0 439.74 112.21 35.42 439.65 112.04 35.18 1.135 0.35 15.48 332.00 162.77 2 6355 980 1321 10.55 1 1.000 546848244 -1 0.747 184.04 -149.12 54.825 270.000 1 -10 -17 15-2.28627 1.5878 4-0.87613 0.23761-0.08214-0.43912-0.86388 0.86237 0 441.48 98.32 5.27 441.21 98.63 5.45 1.138-0.11 15.22 332.00 153.73 2 6415 1026 1304 1.63 1 1.000 546849264 -1 0.743 185.78 -163.01 54.825 270.000 1 -10 -17 14 0.44823 1.5389 4-0.85839 0.20360-0.07339-0.44566-0.88242 0.84905 0 440.94 98.73 12.56 441.41 97.85 12.18 1.136 0.06 15.28 332.00 155.92 2 6420 1046 1307 3.65 1 1.000 546849265 -1 0.742 185.25 -162.60 54.825 270.000 1 -10 -17 13 13.592 2.761 4-0.84340 0.17302-0.06625-0.45577-0.89624 0.83419 0 442.71 96.24 18.35 442.25 96.96 18.78 1.141 0.60 15.33 332.00 157.66 2 6431 1024 1299 5.63 1 1.000 546849266 -1 0.743 187.02 -165.08 54.825 270.000 1 -10 -17 12-3.65621 1.9010 4-0.82346 0.13566-0.05725-0.46305-0.91243 0.81696 0 443.90 96.13 25.65 443.73 95.96 25.27 1.144-0.51 15.39 332.00 159.84 2 6449 992 1291 7.58 1 1.000 546849267 -1 0.744 188.20 -165.20 54.825 270.000 1 -10 -17 11 10.463 3.167 4-0.80651 0.10328-0.04995-0.47089-0.92452 0.80018 0 446.23 94.78 31.51 445.86 94.85 31.60 1.151 0.39 15.44 332.00 161.60 2 6475 1073 1287 9.48 1 1.000 546849268 -1 0.746 190.53 -166.55 54.825 270.000 1 -10 -17 10 8.63896 2.6587 4-0.78831 0.06793-0.04244-0.47950-0.93601 0.78061 0 449.81 92.95 37.53 448.61 93.63 37.77 1.162 0.45 15.49 332.00 163.41 2 6507 1051 1267 11.33 1 1.000 546849269 -1 0.750 194.12 -168.38 54.825 270.000 1 -10 -18 14 1.75640 1.7280 4-0.86913 0.21517-0.07862-0.47354-0.87150 0.84008 0 448.08 79.53 8.21 447.92 80.02 8.55 1.153 0.07 15.25 332.00 154.61 2 6545 1069 1279 2.57 1 1.000 546850289 -1 0.741 192.38 -181.79 54.825 270.000 1 -10 -18 13-2.56392 1.5323 4-0.85040 0.17975-0.06955-0.48151-0.88998 0.82469 0 448.05 79.13 15.68 448.75 79.11 15.10 1.153-0.35 15.31 332.00 156.85 2 6556 1059 1272 4.53 1 1.000 546850290 -1 0.741 192.36 -182.20 54.825 270.000 1 -10 -18 12 0.66514 1.9338 4-0.83517 0.14949-0.06242-0.48780-0.90321 0.81073 0 449.75 78.69 21.42 450.27 78.01 21.52 1.158 0.33 15.36 332.00 158.58 2 6574 1053 1279 6.46 1 1.000 546850291 -1 0.743 194.05 -182.64 54.825 270.000 1 -10 -18 11 3.75460 2.1487 4-0.81862 0.11476-0.05513-0.49734-0.91602 0.79242 0 453.61 76.23 27.34 452.39 76.84 27.81 1.169 0.29 15.41 332.00 160.35 2 6599 1072 1258 8.34 1 1.000 546850292 -1 0.746 197.91 -185.10 54.825 270.000 1 -10 -18 10 4.09365 2.3749 4-0.79933 0.08049-0.04697-0.50450-0.92922 0.77421 0 455.24 75.43 33.92 455.16 75.54 33.94 1.174 0.60 15.46 332.00 162.33 2 6631 1343 1241 10.18 1 1.000 546850293 -1 0.747 199.54 -185.90 54.825 270.000 1 -11 0 19 3.87678 1.8953 4-0.87411 0.21306-0.08112 0.08177-0.86612 0.94076 0 408.71 351.80 6.13 409.42 351.68 6.09 1.036 0.34 15.23 332.00 153.99 2 5817 770 1645 1.83 1 1.000 547880428 -2 0.725 153.01 90.47 54.825 270.000 1 -11 0 18 37.626 8.350 4-0.85600 0.17750-0.07219 0.07169-0.88473 0.92883 0 408.63 350.85 13.50 408.36 351.01 13.61 1.036 0.89 15.29 332.00 156.20 2 5802 1080 1650 4.08 1 1.000 547880429 -2 0.725 152.94 89.52 54.825 270.000 1 -11 0 17 11.781 3.785 4-0.83768 0.14446-0.06355 0.06315-0.90113 0.91661 0 408.02 350.24 20.50 407.93 350.36 21.06 1.034 0.70 15.35 332.00 158.30 2 5794 785 1662 6.32 1 1.000 547880430 -2 0.725 152.33 88.91 54.825 270.000 1 -11 0 16 13.937 4.951 4-0.81560 0.10431-0.05384 0.05306-0.91821 0.90035 0 408.57 349.47 28.40 408.09 349.73 28.37 1.036 0.78 15.42 332.00 160.67 2 5795 1025 1633 8.51 1 1.000 547880431 -2 0.726 152.88 88.14 54.825 270.000 1 -11 0 15 27.074 6.946 4-0.79529 0.06924-0.04531 0.04365-0.93176 0.88496 0 409.12 348.42 35.26 408.87 349.12 35.56 1.038 0.61 15.47 332.00 162.73 2 5804 1064 1629 10.67 1 1.000 547880432 -2 0.727 153.42 87.09 54.825 270.000 1 -11 -1 19 2.13049 1.7909 4-0.87272 0.21095-0.08042 0.04986-0.86765 0.94188 0 411.67 337.62 6.71 412.04 337.69 6.62 1.048 0.12 15.24 332.00 154.16 2 5821 1031 1668 1.99 1 1.000 547881452 -1 0.734 155.97 76.29 54.825 270.000 1 -11 1 19 6.88875 3.3525 4-0.87572 0.21320-0.08193 0.11233-0.86433 0.93821 0 406.97 365.77 5.44 406.97 365.89 5.31 1.027 0.70 15.23 332.00 153.78 2 5821 1053 1654 1.59 1 1.000 547881452 1 0.718 151.27 104.44 54.825 270.000 1 -11 -1 18 1.61331 1.7536 4-0.85464 0.17482-0.07154 0.04184-0.88602 0.92930 0 411.65 337.65 14.03 410.97 337.03 14.06 1.048 0.06 15.30 332.00 156.36 2 5806 750 1673 4.22 1 1.000 547881453 -1 0.734 155.95 76.32 54.825 270.000 1 -11 1 18 6.66702 2.6747 4-0.85852 0.18005-0.07345 0.10483-0.88229 0.92723 0 406.37 365.71 12.51 405.92 365.19 12.91 1.025 0.63 15.28 332.00 155.90 2 5806 1053 1666 3.87 1 1.000 547881453 1 0.717 150.67 104.38 54.825 270.000 1 -12 -6 20-0.34645 2.0840 4-0.88236 0.14849-0.08533-0.09916-0.85671 0.91569 0 469.01 276.97 2.57 469.07 277.33 2.59 1.249-0.03 15.20 332.00 152.92 2 6465 929 1410 0.78 1 1.000 548935147 -1 0.815 213.31 15.64 54.825 270.000 1 -12 -6 19 6.96577 2.6944 4-0.86769 0.11706-0.07791-0.10485-0.87302 0.90231 0 468.78 277.31 8.80 468.23 276.69 9.10 1.248 0.63 15.25 332.00 154.79 2 6454 717 1411 2.73 1 1.000 548935148 -1 0.815 213.09 15.98 54.825 270.000 1 -12 -6 18 7.23213 2.4613 4-0.85137 0.08549-0.07000-0.11423-0.88908 0.88762 0 468.12 275.88 15.31 467.99 276.07 15.51 1.246 0.38 15.31 332.00 156.74 2 6451 973 1404 4.65 1 1.000 548935149 -1 0.814 212.43 14.56 54.825 270.000 1 -12 6 18 1.93945 2.9879 4-0.86859 0.10307-0.07835 0.26209-0.87208 0.87109 0 437.44 456.06 8.43 437.46 456.05 8.74 1.101-0.14 15.25 332.00 154.68 2 6451 1142 1364 2.62 1 1.000 548935149 1 0.715 181.74 194.73 54.825 270.000 1 -12 -6 17-1.80659 2.1848 4-0.83472 0.05278-0.06222-0.12109-0.90358 0.87173 0 468.49 275.70 21.59 468.42 275.44 21.82 1.247-0.06 15.36 332.00 158.63 2 6455 891 1424 6.55 1 1.000 548935150 -1 0.815 212.80 14.37 54.825 270.000 1 -12 6 17 1.67085 2.8267 4-0.85074 0.06884-0.06971 0.25367-0.88967 0.85767 0 438.11 455.52 15.55 438.08 455.36 15.79 1.104-0.10 15.31 332.00 156.82 2 6455 1126 1362 4.74 1 1.000 548935150 1 0.716 182.41 194.19 54.825 270.000 1 -12 -6 16 4.98881 2.3341 4-0.81471 0.01347-0.05346-0.13070-0.91884 0.85119 0 470.16 274.64 28.70 469.41 274.80 28.00 1.253 0.32 15.42 332.00 160.76 2 6467 735 1398 8.40 1 1.000 548935151 -1 0.817 214.47 13.31 54.825 270.000 1 -12 6 16 1.71938 3.4882 4-0.83220 0.03336-0.06109 0.24585-0.90562 0.84238 0 439.78 455.54 22.51 439.39 454.79 22.74 1.109 0.26 15.37 332.00 158.90 2 6467 1149 1372 6.82 1 1.000 548935151 1 0.718 184.08 194.21 54.825 270.000 1 -12 -6 15 2.94342 2.4062 4-0.79960-0.01386-0.04708-0.13650-0.92904 0.83619 0 470.75 274.23 33.83 471.01 274.16 34.04 1.255 0.08 15.46 332.00 162.30 2 6485 699 1383 10.21 1 1.000 548935152 -1 0.817 215.05 12.91 54.825 270.000 1 -12 6 15 15.027 3.519 4-0.81213-0.00209-0.05236 0.23621-0.92066 0.82632 0 441.15 454.27 29.59 441.32 454.30 29.51 1.114 0.45 15.43 332.00 161.03 2 6485 1163 1371 8.85 1 1.000 548935152 1 0.720 185.46 192.94 54.825 270.000 1 -12 -6 14 2.48399 2.1414 4-0.78019-0.05252-0.03920-0.14448-0.94069 0.81385 0 474.22 273.65 40.14 473.25 273.49 39.92 1.266 0.09 15.52 332.00 164.19 2 6511 632 1369 11.98 1 1.000 548935153 -1 0.821 218.53 12.32 54.825 270.000 1 -12 6 14 9.87429 2.7751 4-0.79308-0.03697-0.04441 0.22820-0.93313 0.80906 0 443.84 453.92 35.98 443.91 453.90 36.13 1.122 0.27 15.48 332.00 162.95 2 6511 1417 1359 10.84 1 1.000 548935153 1 0.724 188.14 192.59 54.825 270.000 1 -12 -7 19-5.44935 2.0550 4-0.86836 0.11811-0.07824-0.13665-0.87232 0.89944 0 471.98 262.20 8.53 472.31 262.52 8.24 1.260-0.43 15.25 332.00 154.71 2 6501 865 1393 2.47 1 1.000 548936172 -1 0.819 216.28 0.87 54.825 270.000 1 -12 -7 18 0.45255 2.2114 4-0.85414 0.08810-0.07130-0.14416-0.88650 0.88547 0 472.54 261.49 14.23 472.06 261.90 14.59 1.261 0.13 15.30 332.00 156.42 2 6498 948 1393 4.38 1 1.000 548936173 -1 0.820 216.84 0.17 54.825 270.000 1 -12 7 18 2.07547 2.0154 4-0.87316 0.10577-0.08064 0.29463-0.86716 0.86418 0 436.62 473.69 6.53 436.03 473.71 6.44 1.091 0.25 15.23 332.00 154.11 2 6498 1134 1286 1.93 1 1.000 548936173 1 0.704 180.92 212.36 54.825 270.000 1 -12 -7 17 4.87421 2.2025 4-0.83822 0.05580-0.06379-0.15227-0.90067 0.86950 0 473.41 260.66 20.29 472.48 261.26 20.85 1.264 0.32 15.35 332.00 158.24 2 6502 977 1402 6.25 1 1.000 548936174 -1 0.821 217.71 -0.67 54.825 270.000 1 -12 7 17-1.11502 2.0644 4-0.85596 0.07396-0.07217 0.28674-0.88476 0.85210 0 436.59 473.10 13.51 436.70 473.03 13.57 1.092-0.19 15.29 332.00 156.20 2 6502 1118 1282 4.07 1 1.000 548936174 1 0.704 180.89 211.77 54.825 270.000 1 -12 -7 16 1.82807 2.1627 4-0.81866 0.01970-0.05515-0.15954-0.91600 0.85077 0 473.39 260.41 27.33 473.46 260.61 26.97 1.264 0.33 15.41 332.00 160.35 2 6513 665 1390 8.09 1 1.000 548936175 -1 0.821 217.69 -0.92 54.825 270.000 1 -12 7 16-0.85008 2.0776 4-0.83814 0.03986-0.06376 0.27877-0.90074 0.83795 0 438.23 472.93 20.32 438.05 472.45 20.59 1.097-0.14 15.35 332.00 158.25 2 6513 1146 1297 6.18 1 1.000 548936175 1 0.706 182.53 211.60 54.825 270.000 1 -12 -7 15 4.87348 2.3911 4-0.80336-0.01077-0.04864-0.16557-0.92660 0.83406 0 475.33 260.14 32.57 475.05 259.94 32.96 1.270 0.19 15.45 332.00 161.92 2 6532 721 1371 9.89 1 1.000 548936176 -1 0.823 219.64 -1.19 54.825 270.000 1 -12 7 15 2.20204 2.0952 4-0.81857 0.00370-0.05511 0.26929-0.91607 0.82199 0 440.41 471.99 27.36 440.04 471.96 27.45 1.104 0.22 15.41 332.00 160.36 2 6532 1142 1287 8.23 1 1.000 548936176 1 0.709 184.71 210.66 54.825 270.000 1 -12 -7 14-0.58130 2.2009 4-0.78520-0.04526-0.04120-0.17303-0.93783 0.81405 0 477.55 259.41 38.53 477.27 259.25 38.79 1.278-0.02 15.50 332.00 163.71 2 6557 916 1332 11.64 1 1.000 548936177 -1 0.825 221.86 -1.92 54.825 270.000 1 -12 7 14-0.32271 2.1540 4-0.79955-0.03019-0.04706 0.26132-0.92908 0.80569 0 442.59 471.52 33.85 442.69 471.58 34.14 1.111 0.06 15.46 332.00 162.30 2 6557 1393 1276 10.24 1 1.000 548936177 1 0.712 186.89 210.20 54.825 270.000 1 -12 7 13-1.50859 2.1196 4-0.77847-0.06813-0.03852 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2.87 2.17 30 0 11 0.25 0.99 30 0 12 0.75 1.38 30 0 13 -0.96 1.38 30 0 14 11.65 4.04 30 0 15 0.31 1.49 30 0 16 43.54 7.56 30 0 17 1.68 2.32 30 0 18 32.87 6.85 30 0 19 0.43 2.04 30 0 20 5.64 2.83 30 0 21 -1.22 1.50 30 0 22 2.66 1.57 30 0 23 -2.21 1.92 30 0 24 0.59 1.56 30 0 25 -2.63 1.69 30 0 26 -0.43 1.97 -30 -2 26 0.28 1.96 -30 -2 25 9.36 1.81 -30 -2 24 8.27 1.81 30 -2 -2 2.63 0.65 30 -2 -1 0.78 0.44 30 -2 0 16.15 1.73 30 -2 1 24.99 2.35 30 -2 2 32.59 3.09 30 -2 3 0.40 0.60 30 -2 4 0.06 0.68 30 -2 5 2.62 1.23 30 -2 6 2.62 1.42 30 2 6 2.35 2.53 30 -2 7 8.90 2.52 30 2 7 5.45 2.87 30 -2 8 52.08 5.49 30 2 8 49.90 7.07 30 -2 9 23.68 4.36 30 2 9 23.53 5.47 30 -2 10 60.17 6.37 30 2 10 43.92 6.99 30 -2 11 -0.37 1.38 30 2 11 -1.02 1.42 30 -2 12 9.09 3.37 30 2 12 7.45 3.57 30 -2 13 13.05 4.28 30 2 13 7.98 3.54 30 -2 14 1.63 1.97 30 2 14 -0.24 2.21 30 -2 15 3.89 2.65 30 2 15 2.18 2.27 30 -2 16 -0.81 1.47 30 2 16 -0.44 2.05 30 -2 17 18.05 5.17 30 2 17 13.73 5.03 30 -2 18 11.18 4.09 30 2 18 9.27 4.39 30 -2 19 24.86 6.41 30 2 19 25.07 6.83 30 -2 20 4.62 2.66 30 2 20 4.78 3.29 30 -2 21 23.06 5.86 30 2 21 24.40 6.68 30 -2 22 0.03 1.45 30 2 22 1.75 1.80 30 -2 23 6.71 2.89 30 2 23 8.89 2.38 30 -2 24 4.30 2.00 30 2 24 4.20 2.05 30 -2 25 10.07 2.25 30 2 25 9.91 2.95 30 -2 26 1.69 1.93 30 2 26 0.85 1.87 30 -4 7 1.89 0.87 30 -4 8 1.81 0.77 30 4 8 -1.26 3.20 30 -4 9 33.01 4.00 30 4 9 32.39 7.28 30 -4 10 60.09 5.88 30 4 10 72.00 8.98 30 -4 11 44.40 5.20 30 4 11 42.97 8.04 30 -4 12 31.46 5.26 30 4 12 25.51 6.71 30 -4 13 3.48 1.69 30 4 13 3.22 3.02 30 -4 14 22.90 4.99 30 4 14 21.72 6.66 30 -4 15 12.75 3.69 30 4 15 10.05 4.49 30 -4 16 0.30 1.59 30 4 16 0.96 2.39 30 -4 17 0.83 1.34 30 4 17 -1.06 2.09 30 -4 18 0.68 1.81 30 4 18 -3.10 1.55 30 -4 19 15.35 4.60 30 4 19 11.26 4.32 30 -4 20 5.99 2.31 30 4 20 12.45 5.03 30 -4 21 1.45 1.68 30 4 21 0.31 1.62 30 -4 22 -1.77 1.60 30 4 22 3.07 1.66 30 -4 23 3.50 1.78 30 4 23 0.28 1.79 30 -4 24 -0.44 1.87 30 4 24 -0.24 1.91 30 -4 25 0.50 2.05 30 6 10 5.22 4.98 30 6 11 3.19 4.17 30 6 12 8.88 4.87 30 6 13 2.41 2.63 30 6 14 32.34 7.58 30 6 15 -0.63 1.35 30 6 16 15.74 4.88 30 6 17 0.71 1.78 30 6 18 -0.13 1.74 30 6 19 -0.57 1.72 30 6 20 11.10 3.17 30 6 21 -1.71 1.83 30 6 22 -2.04 1.95 30 8 10 11.56 5.78 30 8 11 6.08 4.34 30 8 12 7.65 4.11 30 8 13 -0.01 2.06 30 8 14 8.24 3.43 30 8 15 2.44 1.92 30 8 16 1.07 2.13 30 8 17 -1.32 1.91 30 8 18 10.86 2.38 30 10 10 24.31 6.80 30 10 11 9.43 3.62 -31 -1 24 3.25 1.66 -31 -1 23 11.55 2.43 -31 -1 22 24.58 4.78 31 -1 0 28.01 3.20 31 -1 1 26.38 3.07 31 -1 2 39.15 3.94 31 -1 3 20.03 3.38 31 -1 4 22.52 3.63 31 1 4 27.15 5.28 31 -1 5 18.00 3.40 31 1 5 21.19 4.53 31 -1 6 4.25 1.80 31 1 6 1.80 1.90 31 -1 7 20.84 3.94 31 1 7 16.07 4.20 31 -1 8 -0.41 1.19 31 1 8 0.28 1.73 31 -1 9 3.27 1.65 31 1 9 0.79 1.92 31 -1 10 6.48 2.25 31 1 10 8.11 3.44 31 -1 11 19.68 4.50 31 1 11 13.33 4.12 31 -1 12 1.36 1.69 31 1 12 3.33 2.25 31 -1 13 24.60 5.35 31 1 13 18.58 5.35 31 -1 14 3.53 2.05 31 1 14 0.72 1.63 31 -1 15 12.32 4.08 31 1 15 21.95 5.96 31 -1 16 48.67 7.89 31 1 16 44.13 7.99 31 -1 17 32.13 6.85 31 1 17 28.26 6.91 31 -1 18 15.49 4.58 31 1 18 6.37 3.59 31 -1 19 3.35 2.25 31 1 19 3.01 2.80 31 -1 20 5.91 3.09 31 1 20 5.40 3.28 31 -1 21 5.07 2.53 31 1 21 10.30 3.84 31 -1 22 2.07 1.62 31 1 22 0.32 1.65 31 -1 23 8.93 3.20 31 1 23 11.37 3.62 31 -1 24 3.68 1.90 31 1 24 4.42 1.64 31 -1 25 2.39 1.77 31 1 25 7.87 2.58 31 -1 26 4.56 2.52 31 1 26 15.64 5.18 31 -3 4 2.05 0.83 31 -3 5 0.38 0.64 31 -3 6 10.54 2.34 31 -3 7 1.63 0.96 31 3 7 0.65 3.07 31 -3 8 5.62 1.88 31 3 8 3.86 3.24 31 -3 9 0.40 0.89 31 3 9 0.16 2.05 31 -3 10 -0.59 0.94 31 3 10 0.67 2.17 31 -3 11 11.22 3.20 31 3 11 14.45 5.00 31 -3 12 42.94 6.28 31 3 12 40.13 7.56 31 -3 13 25.99 5.25 31 3 13 18.11 5.73 31 -3 14 13.06 3.95 31 3 14 11.87 4.32 31 -3 15 0.72 1.30 31 3 15 1.25 2.26 31 -3 16 0.56 1.34 31 3 16 3.60 2.78 31 -3 17 7.49 3.03 31 3 17 7.93 4.12 31 -3 18 4.89 2.91 31 3 18 7.46 4.08 31 -3 19 -2.00 1.34 31 3 19 1.53 2.26 31 -3 20 6.38 3.18 31 3 20 8.49 3.49 31 -3 21 2.26 1.50 31 3 21 2.57 1.54 31 -3 22 17.65 4.82 31 3 22 19.43 5.03 31 -3 23 1.73 1.65 31 3 23 0.09 1.72 31 -3 24 2.84 1.94 31 3 24 1.95 1.89 31 -3 25 -2.59 1.88 31 3 25 2.69 1.95 31 5 9 -0.75 3.52 31 5 10 14.13 5.78 31 5 11 11.13 5.32 31 5 12 2.18 2.80 31 5 13 13.19 5.46 31 5 14 29.12 7.72 31 -5 15 12.95 3.27 31 5 15 22.03 6.81 31 -5 16 20.98 5.10 31 5 16 17.95 6.02 31 -5 17 6.38 1.90 31 5 17 4.40 2.88 31 -5 18 4.50 1.51 31 5 18 9.09 3.76 31 -5 19 -1.02 1.53 31 5 19 -0.96 1.50 31 -5 20 0.22 1.63 31 5 20 -0.44 1.63 31 -5 21 5.49 2.28 31 5 21 1.85 2.48 31 -5 22 0.94 1.87 31 5 22 -0.38 1.97 31 -5 23 6.41 2.01 31 5 23 3.12 1.95 31 7 10 5.53 4.04 31 7 11 4.48 3.33 31 7 12 2.25 2.23 31 7 13 0.47 1.69 31 7 14 2.37 1.71 31 7 15 -0.49 1.79 31 7 16 10.13 3.15 31 7 17 -1.89 1.69 31 7 18 1.21 1.79 31 7 19 -1.37 2.03 31 7 20 4.35 1.98 31 9 10 17.02 7.06 31 9 11 2.35 3.95 31 9 12 9.79 4.05 31 9 13 -0.05 1.92 31 9 14 0.69 1.95 32 0 2 1.85 2.01 32 0 3 0.40 1.20 32 0 4 115.73 8.11 32 0 5 -0.06 1.06 32 0 6 146.59 9.49 32 0 7 0.64 1.12 32 0 8 6.89 2.90 32 0 9 -2.24 0.89 32 0 10 1.31 1.35 32 0 11 -0.16 1.52 32 0 12 1.95 2.06 32 0 13 0.00 1.31 32 0 14 5.47 3.02 32 0 15 -0.41 1.48 32 0 16 11.18 4.24 32 0 17 0.36 2.32 32 0 18 24.40 6.07 32 0 19 0.49 1.80 32 0 20 3.71 2.56 32 0 21 1.88 1.56 32 0 22 16.45 4.73 32 0 23 -2.75 1.54 32 0 24 0.74 1.65 32 0 25 3.14 1.79 32 0 26 15.17 3.42 32 -2 0 14.03 1.54 32 -2 1 0.73 0.51 32 -2 2 1.05 0.56 32 -2 3 17.81 2.76 32 -2 4 1.09 0.82 32 -2 5 73.50 5.68 32 -2 6 10.37 2.60 32 2 6 7.44 3.85 32 -2 7 30.26 4.42 32 2 7 30.60 5.90 32 -2 8 34.69 4.32 32 2 8 33.70 6.24 32 2 9 119.21 10.32 32 -2 10 5.81 2.22 32 2 10 6.54 3.44 32 -2 11 2.85 1.65 32 2 11 2.62 2.41 32 -2 12 8.59 3.37 32 2 12 9.77 4.10 32 -2 13 44.74 7.01 32 2 13 38.22 7.30 32 -2 14 3.43 1.71 32 2 14 0.15 1.99 32 -2 15 27.05 5.98 32 2 15 29.43 6.91 32 -2 16 1.66 1.56 32 2 16 2.22 2.83 32 -2 17 3.92 2.74 32 2 17 6.67 3.62 32 -2 18 -0.62 1.49 32 2 18 0.99 1.97 32 -2 19 58.40 9.05 32 2 19 44.89 8.78 32 -2 20 -0.44 1.48 32 2 20 -4.70 1.91 32 -2 21 0.36 1.60 32 2 21 5.13 3.01 32 -2 22 2.47 1.55 32 2 22 0.11 1.71 32 -2 23 15.21 3.71 32 2 23 18.06 4.33 32 -2 24 4.08 2.51 32 2 24 4.35 1.99 32 -2 25 3.04 1.91 32 2 25 0.15 2.06 32 4 8 24.00 6.83 32 4 9 3.66 3.60 32 -4 10 10.11 2.31 32 4 10 19.03 6.03 32 -4 11 0.17 1.03 32 4 11 4.04 3.34 32 -4 12 2.23 1.56 32 4 12 1.87 2.77 32 -4 13 2.57 1.65 32 4 13 2.82 3.18 32 -4 14 -0.05 1.57 32 4 14 0.81 2.95 32 -4 15 0.39 1.46 32 4 15 0.68 2.43 32 -4 16 3.13 1.78 32 4 16 2.96 3.17 32 -4 17 -0.26 1.30 32 4 17 2.72 2.76 32 -4 18 2.28 1.65 32 4 18 1.03 2.11 32 -4 19 6.59 2.31 32 4 19 4.81 2.29 32 -4 20 -0.32 1.53 32 4 20 -2.28 1.53 32 -4 21 1.03 1.68 32 4 21 1.92 1.63 32 -4 22 14.98 3.70 32 4 22 19.61 5.13 32 -4 23 -2.00 1.93 32 4 23 1.56 1.83 32 -4 24 1.43 1.97 32 4 24 -2.22 1.97 32 6 10 2.00 4.45 32 6 11 11.76 5.84 32 6 12 12.47 5.68 32 6 13 2.16 2.82 32 6 14 2.42 2.72 32 6 15 2.15 2.08 32 6 16 1.44 1.56 32 6 17 -4.08 1.57 32 6 18 13.44 5.07 32 6 19 6.39 2.28 32 6 20 6.89 1.80 32 6 21 -0.01 2.13 32 8 10 13.95 6.34 32 8 11 2.57 4.76 32 8 12 -2.61 2.25 32 8 13 2.79 2.49 32 8 14 12.34 4.52 32 8 15 0.75 1.89 32 8 16 0.24 1.94 32 8 17 3.09 2.11 33 -1 -1 7.53 2.43 33 -1 0 -0.55 0.82 33 -1 1 102.79 6.46 33 -1 2 5.77 1.97 33 -1 3 6.46 2.14 33 -1 4 57.62 5.23 33 1 4 48.68 6.54 33 -1 5 42.38 4.51 33 1 5 38.53 5.89 33 -1 6 21.06 4.00 33 1 6 28.42 5.24 33 -1 7 1.44 1.13 33 1 7 0.53 1.92 33 -1 8 24.10 4.49 33 1 8 15.83 4.52 33 -1 9 26.12 4.87 33 1 9 21.23 5.04 33 -1 10 -0.12 1.06 33 1 10 1.43 1.81 33 -1 11 39.87 6.07 33 1 11 33.97 6.43 33 -1 12 1.77 1.47 33 1 12 2.05 2.16 33 -1 13 2.28 2.08 33 1 13 2.88 2.20 33 -1 14 45.53 7.10 33 1 14 48.71 7.94 33 -1 15 51.67 7.82 33 1 15 67.12 9.37 33 -1 16 25.00 6.10 33 1 16 23.03 6.31 33 -1 17 1.64 1.56 33 1 17 -0.69 1.72 33 -1 18 0.56 1.66 33 1 18 -0.27 1.72 33 -1 19 6.89 2.68 33 1 19 6.17 3.07 33 -1 20 1.42 1.66 33 1 20 -0.66 1.58 33 -1 21 12.35 3.60 33 1 21 8.75 2.76 33 -1 22 2.25 1.65 33 1 22 1.12 2.96 33 -1 23 -0.56 1.67 33 1 23 0.43 1.71 33 -1 24 6.85 1.92 33 1 24 8.79 3.43 33 -1 25 6.23 1.88 33 1 25 12.02 2.61 33 -3 6 3.96 1.01 33 -3 7 15.55 3.02 33 3 7 15.53 5.43 33 -3 8 43.59 4.54 33 3 8 40.59 7.36 33 -3 9 -1.81 0.92 33 3 9 -0.13 2.18 33 -3 10 42.88 5.03 33 3 10 41.40 7.50 33 -3 11 28.75 5.15 33 3 11 23.45 6.17 33 -3 12 20.50 4.64 33 3 12 17.00 5.72 33 -3 13 -0.08 1.18 33 3 13 -1.05 1.88 33 -3 14 9.46 3.33 33 3 14 9.53 4.33 33 -3 15 15.20 4.63 33 3 15 15.37 5.42 33 -3 16 1.78 1.57 33 3 16 -0.69 2.12 33 -3 17 1.74 1.67 33 3 17 0.40 1.93 33 -3 18 15.63 4.27 33 3 18 13.19 4.99 33 -3 19 0.58 1.76 33 3 19 2.28 2.01 33 -3 20 8.45 2.89 33 3 20 7.05 2.15 33 -3 21 2.02 1.69 33 3 21 -0.15 1.65 33 -3 22 3.37 1.70 33 3 22 1.11 1.66 33 -3 23 2.94 1.85 33 3 23 2.04 1.83 33 -3 24 3.45 2.49 33 3 24 5.78 1.99 33 5 9 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 UNIX + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + kla0040t started at 20:44:54 on 26-Apr-2011 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL kla0040t in C2/c CELL 0.71073 46.6120 9.5186 23.2858 90.000 90.628 90.000 ZERR 20.00 0.0177 0.0037 0.0091 0.000 0.010 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H B N FE CO I UNIT 160 1040 20 120 60 20 20 V = 10330.84 At vol = 25.8 F(000) = 6100.0 mu = 4.35 mm-1 Max single Patterson vector = 22.5 cell wt = 11934.92 rho = 1.918 TEMP -73 SIZE 0.042 0.154 0.186 TREF HKLF 4 10396 Reflections read, of which 473 rejected Maximum h, k, l and 2-Theta = 56. 11. 30. 56.35 6302 Unique reflections, of which 3863 observed R(int) = 0.0652 R(sigma) = 0.1139 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 30. 56. 129. 208. 252. 294. 195. 240. 279. 331. 423. 497. 624. N(measured) 31. 64. 148. 227. 286. 338. 246. 314. 368. 468. 643. 920. 1380. N(theory) 42. 89. 214. 331. 428. 498. 367. 499. 653. 952. 1348. 1997. 3147. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 34373 / 31510 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1679 1440 1204 1018 856 694 562 459 370 283 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.954 0.929 0.708 0.937 0.0 seconds elapsed time SUMMARY OF PARAMETERS FOR kla0040t in C2/c ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 17 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 302 mtpr 40 mnqr 10 TREF np 256. nE 544 kapscal 0.900 ntan 2 wn -0.833 FMAP code 8 PLAN npeaks -95 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 302 Reflections and 3664. unique TPR for phase annealing 544 Phases refined using 17191. unique TPR 825 Reflections and 31472. unique TPR for R(alpha) 0.1 seconds elapsed time 1631 Unique negative quartets found, 1631 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 8994 / 40997 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 8 0 2 2.760 0.12 -2 0 12 2.835 0.41 10 0 2 2.063 0.55 8 0 4 2.704 0.28 -4 0 22 2.532 0.32 -6 6 10 3.074 0.50 -20 0 12 2.474 0.26 14 0 22 2.166 0.28 6 0 14 2.441 0.61 2 6 12 3.177 0.92 -12 4 4 2.206 6 4 20 2.812 4 6 12 2.914 -4 0 12 1.989 0.62 4 2 6 2.063 30 0 6 2.395 0.50 -12 0 14 2.087 0.60 16 0 10 2.446 0.55 26 0 12 2.252 0.60 12 6 14 2.865 18 4 10 2.287 -10 0 14 2.333 0.41 8 4 8 2.138 0.58 -6 6 14 3.090 0.49 18 0 10 1.883 0.44 26 4 8 2.558 6 4 10 2.097 8 6 12 2.507 -12 4 14 2.216 0.43 -2 0 10 1.858 0.55 16 0 16 2.043 0.81 10 4 8 2.018 20 2 8 2.223 2 0 12 1.869 0.80 2 6 14 2.423 0.43 -8 6 12 2.294 4 6 10 2.405 -2 0 22 1.730 0.57 -2 4 8 1.924 10 2 22 2.114 0.44 -2 4 6 1.819 -12 6 10 2.072 0 4 10 1.894 0.48 -2 4 16 2.310 24 0 6 2.065 0.56 -8 6 10 2.267 26 0 18 1.753 0.63 20 6 12 2.367 -10 4 10 2.183 -16 4 16 2.527 0.56 12 0 2 1.864 0.40 -10 0 22 1.937 0.30 2 2 18 2.019 0.53 -14 4 14 2.804 18 2 20 1.928 0.47 10 2 2 1.884 0.46 14 6 12 2.324 0.94 -4 4 16 2.105 0.60 10 6 12 1.921 0.49 -2 4 12 1.938 -4 6 12 1.810 12 6 10 1.698 -14 0 20 2.042 0.37 -14 2 16 2.096 0.44 14 0 4 1.633 0.44 -18 0 14 1.648 0.60 16 0 12 1.763 0.34 12 2 20 1.798 8 2 22 1.789 -2 6 12 1.669 0.45 2 4 10 1.815 22 2 6 1.706 0.49 30 4 10 1.944 8 4 18 1.944 0.54 10 6 16 1.844 0.65 -18 4 14 1.938 -14 0 22 1.658 0.41 8 4 10 1.785 0.45 0 6 14 1.659 20 4 8 1.705 0.47 -2 0 2 1.494 0 0 10 1.392 0.46 6 0 10 1.439 0.29 -12 0 10 1.442 0.55 8 0 22 1.475 0.16 -10 0 4 1.309 0.56 18 0 6 1.361 0.56 0 0 2 1.268 8 0 8 1.266 0.53 -10 0 12 1.494 0.62 -18 0 10 1.484 0.36 -28 2 2 1.617 10 0 4 1.547 0.47 6 0 20 1.336 0.86 -4 2 4 1.344 -10 0 8 1.277 0.46 8 0 14 1.525 0.41 4 2 4 1.434 14 2 8 1.455 0.50 0 4 6 1.397 0.51 -10 2 4 1.380 0.57 -14 2 6 1.277 0.57 18 6 14 2.097 0.47 18 0 14 1.448 0.49 2 2 2 1.254 0.46 -2 2 8 1.545 0.85 0 2 20 1.598 6 2 4 1.253 0.56 -14 0 10 1.370 0.54 -24 0 18 2.004 0.33 -10 4 8 1.431 4 4 4 1.497 0.53 16 4 8 1.619 0.45 -26 2 2 1.338 -6 2 20 1.743 0.52 12 2 10 1.385 -22 0 14 1.469 0.42 0 6 10 1.329 22 4 8 1.610 28 0 18 1.443 0.16 30 2 10 1.544 0.61 -4 6 14 2.048 -24 2 14 1.636 14 0 12 1.257 0.83 -14 4 16 1.714 -10 4 16 2.095 12 4 20 1.644 0.53 -8 4 8 1.331 0.54 20 0 20 1.616 0.55 4 4 14 1.862 0.50 18 4 2 1.765 -4 2 8 1.249 20 6 14 1.957 -2 4 14 1.850 32 0 4 1.375 0.45 16 2 20 1.593 40 0 8 1.705 0.45 2 6 18 1.879 0.62 36 0 6 1.516 0.55 14 4 8 1.333 18 2 10 1.269 0.52 24 4 10 1.451 0.48 12 6 16 1.853 8 4 12 1.349 0.65 4 2 8 1.226 8 4 20 1.853 0.50 6 2 10 1.234 0.68 2 2 10 1.480 0.66 -6 6 8 1.316 20 0 6 1.297 0.57 -2 0 16 1.244 0.66 Expected value of Sigma-1 = 0.441 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 8 0 2 2.760 180 sigma-1 = 0.119 4 2 1 2.448 random phase -1 1 4 2.956 random phase 9 1 0 2.661 random phase -1 3 4 2.329 random phase -3 1 5 2.028 random phase 2 6 12 3.177 0 sigma-1 = 0.924 -17 1 7 2.242 random phase -12 4 5 2.267 random phase -9 1 5 2.118 random phase 1 1 5 2.011 random phase 1 1 2 1.637 random phase -3 1 3 2.490 random phase 1 1 7 2.074 random phase 16 0 16 2.043 0 sigma-1 = 0.810 7 1 7 1.645 random phase 16 2 3 1.824 random phase 11 1 0 1.772 random phase 14 6 12 2.324 0 sigma-1 = 0.937 19 1 5 1.762 random phase 14 0 4 1.633 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 55 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8204 / 159057 0.0 seconds elapsed time STRUCTURE SOLUTION for kla0040t in C2/c Phase annealing cycle: 1 Beta = 0.06179 Ralpha 0.102 0.286 0.269 0.285 0.069 1.461 0.290 0.399 0.791 0.387 0.358 0.269 0.106 0.290 0.320 0.122 0.063 0.065 0.427 0.187 Nqual -0.408-0.394-0.195-0.049-0.134 0.170 0.311-0.070-0.332-0.325 0.099-0.246-0.038 0.160 0.285-0.203-0.342-0.212-0.015-0.343 Mabs 0.952 0.733 0.743 0.731 1.099 0.441 0.726 0.672 0.541 0.669 0.687 0.750 0.950 0.737 0.711 0.930 1.097 1.096 0.654 0.824 Phase annealing cycle: 2 Beta = 0.06865 Ralpha 0.090 0.237 0.203 0.194 0.068 1.401 0.236 0.315 0.567 0.273 0.320 0.229 0.099 0.182 0.201 0.096 0.069 0.071 0.270 0.168 Nqual -0.081-0.203-0.349-0.343-0.083 0.259 0.283-0.365-0.198-0.295 0.083-0.370 0.125-0.203 0.306-0.208-0.222-0.400-0.231-0.188 Mabs 1.021 0.786 0.815 0.812 1.142 0.447 0.773 0.719 0.603 0.745 0.708 0.793 0.991 0.827 0.813 1.001 1.141 1.135 0.753 0.866 Phase annealing cycle: 3 Beta = 0.07628 Ralpha 0.089 0.201 0.183 0.164 0.070 1.298 0.229 0.276 0.408 0.210 0.263 0.222 0.096 0.161 0.156 0.095 0.070 0.072 0.233 0.161 Nqual -0.143 0.093-0.104-0.439-0.219-0.156 0.184-0.445-0.194-0.317 0.418-0.270 0.233-0.541 0.014-0.242-0.160-0.386-0.225-0.360 Mabs 1.025 0.814 0.843 0.848 1.141 0.459 0.785 0.741 0.661 0.798 0.745 0.797 0.993 0.860 0.881 1.001 1.141 1.135 0.787 0.879 Phase annealing cycle: 4 Beta = 0.08476 Ralpha 0.089 0.196 0.175 0.159 0.069 1.298 0.210 0.255 0.359 0.215 0.258 0.230 0.094 0.156 0.140 0.094 0.070 0.072 0.222 0.158 Nqual -0.073 0.013-0.137-0.542-0.219-0.352 0.211-0.279-0.112-0.491 0.134-0.144 0.142-0.427-0.125-0.266-0.090-0.418-0.260-0.465 Mabs 1.026 0.827 0.849 0.853 1.142 0.459 0.793 0.755 0.692 0.796 0.749 0.792 0.999 0.867 0.913 1.002 1.142 1.133 0.793 0.875 Phase annealing cycle: 5 Beta = 0.09417 Ralpha 0.088 0.194 0.173 0.161 0.070 1.189 0.215 0.251 0.346 0.219 0.245 0.230 0.101 0.148 0.105 0.094 0.069 0.072 0.216 0.147 Nqual -0.063 0.126-0.149-0.482-0.160-0.271 0.201-0.377-0.113-0.398 0.054-0.302 0.065-0.492 0.076-0.198-0.197-0.390-0.247-0.466 Mabs 1.024 0.826 0.859 0.853 1.141 0.473 0.793 0.763 0.704 0.793 0.760 0.793 0.995 0.875 0.999 1.001 1.142 1.137 0.799 0.880 Phase annealing cycle: 6 Beta = 0.10464 Ralpha 0.087 0.191 0.176 0.161 0.070 1.156 0.211 0.260 0.320 0.210 0.244 0.227 0.100 0.150 0.089 0.095 0.069 0.072 0.218 0.143 Nqual -0.056 0.128-0.204-0.516-0.129-0.239 0.360-0.280 0.195-0.231 0.050-0.346 0.050-0.605-0.032-0.215-0.176-0.361-0.183-0.573 Mabs 1.026 0.829 0.864 0.852 1.140 0.477 0.800 0.754 0.720 0.806 0.764 0.796 0.993 0.874 1.033 1.003 1.143 1.135 0.798 0.881 Phase annealing cycle: 7 Beta = 0.11626 Ralpha 0.087 0.193 0.179 0.158 0.069 1.131 0.215 0.251 0.313 0.211 0.260 0.224 0.097 0.150 0.084 0.097 0.069 0.071 0.205 0.143 Nqual -0.085 0.135-0.164-0.441-0.175-0.273 0.246-0.393 0.017-0.306-0.049-0.347 0.168-0.576-0.072-0.249-0.196-0.367-0.192-0.547 Mabs 1.024 0.827 0.860 0.857 1.144 0.480 0.802 0.759 0.722 0.813 0.753 0.795 0.995 0.877 1.047 1.002 1.144 1.133 0.805 0.886 Phase annealing cycle: 8 Beta = 0.12918 Ralpha 0.086 0.192 0.172 0.159 0.069 1.164 0.203 0.253 0.305 0.211 0.249 0.214 0.097 0.141 0.085 0.096 0.069 0.072 0.204 0.144 Nqual -0.109 0.118-0.175-0.299-0.196-0.134 0.219-0.423-0.026-0.210-0.111-0.375 0.071-0.575-0.112-0.218-0.222-0.401 0.053-0.568 Mabs 1.027 0.829 0.864 0.852 1.143 0.475 0.812 0.757 0.726 0.816 0.762 0.801 0.993 0.885 1.050 1.003 1.141 1.136 0.809 0.886 Phase annealing cycle: 9 Beta = 0.14354 Ralpha 0.088 0.194 0.166 0.157 0.070 1.159 0.188 0.247 0.310 0.215 0.247 0.221 0.098 0.139 0.086 0.095 0.069 0.071 0.206 0.146 Nqual -0.069 0.118-0.227-0.445-0.215-0.178 0.288-0.329 0.005-0.069 0.002-0.338 0.102-0.572-0.112-0.233-0.222-0.395 0.076-0.498 Mabs 1.027 0.828 0.869 0.856 1.142 0.476 0.827 0.762 0.723 0.813 0.763 0.796 0.997 0.887 1.050 1.004 1.140 1.136 0.808 0.888 Phase annealing cycle: 10 Beta = 0.15949 Ralpha 0.088 0.196 0.166 0.159 0.069 1.114 0.182 0.254 0.302 0.212 0.253 0.224 0.098 0.142 0.086 0.094 0.069 0.072 0.207 0.144 Nqual -0.068 0.120-0.212-0.512-0.218-0.141 0.322-0.433 0.021 0.037 0.051-0.342 0.139-0.567-0.112-0.208-0.215-0.387 0.079-0.427 Mabs 1.026 0.828 0.873 0.855 1.143 0.482 0.837 0.758 0.725 0.816 0.760 0.792 0.995 0.889 1.050 1.003 1.143 1.136 0.807 0.889 Phase refinement cycle: 1 Ralpha 0.588 1.114 1.100 1.210 0.340 6.563 1.074 1.583 1.700 1.409 1.524 1.358 0.624 1.043 0.484 0.615 0.342 0.342 1.350 1.053 Nqual 0.167 0.459-0.453-0.413-0.052 0.241 0.288 0.140 0.080 0.076 0.302-0.151 0.006-0.577-0.220-0.181-0.028-0.295 0.444-0.541 Mabs 0.585 0.484 0.486 0.471 0.674 0.251 0.490 0.430 0.419 0.447 0.436 0.453 0.575 0.494 0.617 0.578 0.672 0.673 0.454 0.493 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.126 0.100 0.001 0.998 0.998 ---++ ++-+- --+-- +-+-- --+-+ -+++- -+--+ --+-+ +++-- +---+ --+++ ++-++ -++++ 810089. 0.194 0.636 0.081 0.882 2.354 +---- +---+ +++++ +-+-- ++--- ---++ +++++ +++-+ +++-- --+++ -+-+- +-+++ ++--+ 1953293. 0.216 -0.672 0.029 0.835 0.243 -+--- --+-+ ++++- -++-- -++++ -++-- +++++ ++--+ --++- ---++ ---++ +-++- +++++ 1377857. 0.215 -0.400 0.002 0.828 0.403 ---+- ---++ --+-+ +++-- -++-+ -+--+ -+++- +---+ ++--+ -++-+ -+--- +---+ --++- 597829. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 891993. 1.349 0.432 0.164 0.451 2.950 --+++ --+++ -+-+- +---+ -+--+ +-+++ ++++- -+-++ -+-++ ++--- -++-- ++-++ -+--- 265661. 0.184 0.204 0.545 0.874 1.261 --++- ---++ -+-+- +++++ ---++ --+++ ++-+- -+-++ ---++ ++++- --+-+ -+--+ +--++ 1328305. 0.283 0.267 -0.143 0.761 1.493 -++++ +++-- -+--+ --++- +++-- ++-+- +-+-+ +---+ -+++- -++-+ ++++- -+--- ---++ 350069. 0.303 0.113 0.150 0.757 1.200 --+++ -+-++ ----+ --+-+ +++-+ -+++- +--+- ++--- ++++- --+++ ++--- -+--+ --++- 1750345. 0.289 -0.069 0.184 0.768 0.874 ----+ ---++ +---- ++-++ ++-+- +++-- --+++ --+-+ -++++ -++-- -++-- +++++ --+-- 363117. 0.274 0.681 0.353 0.776 2.570 ---+- -++++ --+-+ ---+- --++- ----+ -+++- +--+- ++--+ -+-++ -+--- +++-+ -+++- 1815585. 0.219 -0.242 -0.059 0.835 0.569 --++- --+-+ +++++ -+--- --+++ -+--+ -+-++ -+--+ +-++- +---+ +-+++ +-+++ ++--- 689317. 0.127 -0.054 0.248 0.991 0.733 -++-+ ----+ +-+-+ -+--- ---++ +++-+ -++-- ++--- +++-- ++-+- +++++ -++-- -+-+- 1349433. 0.207 -0.731 -0.045 0.842 0.218 -+--- --+-+ ++++- -++-- -++++ -++-- +++++ -+--+ --++- ----+ ---++ +-++- +++++ 455709. 0.112 -0.260 0.195 1.088 0.442 --+-+ +-++- -++++ ++--- ----+ -+--- +++-+ ++--- ----+ +++-- ---+- -++++ +-++- 181393. 0.121 -0.425 0.169 0.996 0.288 ----+ -+-++ ----+ +-+-+ --+-+ -+++- -+--- --+-+ +++-+ ----+ ++-++ ++-++ -+++- 906965. 0.101 -0.155 0.346 1.193 0.561 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ ++-++ -+++- -++-+ 340521. 0.102 -0.347 0.185 1.191 0.339 ---+- -++++ +++-- +--+- +--+- ++-++ ---+- +---+ -+--- ----- -++++ ++--+ -+--+ 1702605. 0.260 0.602 -0.066 0.792 2.320 --+++ ++-+- +-++- +-++- ++++- -+-++ +-+-+ ++--+ +--+- -+-++ --+-+ ---++ +++-- 124417. 0.210 -0.733 0.029 0.840 0.220 -+--- --+-+ ++++- -++-- -++++ -++-- +++++ -+--+ --++- ----+ ---++ +-++- +++++ 622085. 0.498 -0.234 0.040 0.632 0.857 --+++ -++++ +++++ ----- -+-++ ++-+- -+-++ ++--- +--++ +-+-+ --+-- -+-++ +-+-- 1013273. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 872061. 0.308 -0.617 0.162 0.747 0.355 +-+-+ ---+- +--+- +---- +-+-- +--+- +---+ +++++ +--++ -++++ ----+ -+-++ +-+-+ 166001. 0.102 -0.089 0.364 1.195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -+--- --++- -++-- -+--+ ++-++ -+-++ -+++- -++-+ 830005. 0.096 -0.725 0.669 1.390 0.108 --++- ---++ +--++ +++++ +-++- +++-+ +-++- -++-- +-+-+ +++-+ ---+- -++-+ +---+ 2052873. 0.261 -0.182 -0.143 0.804 0.685 ----- -++++ -++-+ ---+- +---- +-++- --+++ -+-+- +++-- -+--+ -+++- +--++ -++++ 1875757. 0Z+gsli{o$*7 \ign_bt |k}wjy e}qu0= -?:;; $-:><1<++ ++--=.=-~hhoco~=hx~{xh~.lush#Y \}lwrB kby+-kaj;;?0-be-i2/z90177. 0.308 -0.136 -0.050 00:"38 1>8!/5 79%:-:1?%9-<28#3 -Fjuisjh-00%,))0851%<~}|b`hh3 ?094&+)"=+ >%;8eijsh4`hrloD4_dpr5%1.9#6%99 9&;"% 0.669 0?>3juco~jb0}la}~no-tdph +]ydt1bin3aoSbfdzjbbe +_N+0 =%:5? mby-+5>+xxyvd{dej ld`x jci-*%>6]8pzlhsc.& ::< -+-+ -+=#: ~nhdedx-na|pmi-yxn| ^0Cqxcvq9m~i2#qMa=;9; de+H?/n++-+ 40157. 0.223 0.287 -0.161 ./%7 -!* 1=?#;+ 89%1W~{tfup48<<%#5<,+>tlcippw< 7&?/:3'.;++;.==uwjhpi;ve`sqm?uxn-Y 9!:+"$'6%;% -0.1190. .cswont}7rapcks8fimh+ @dahhugh=-)3---=vz{wh:.87!+bnhcnx+=+<%?;4-h`+{ey+Jcjsydf --+- --+-+ 1009$4-? 0. >(0=0.'#73 !;"6% 1.192 0.33UO2--- +++ ++- --+- +--+- ++-++0-48+- :#;49 <::#< -59#= -3>%? +<=+5?89 6$'##0<=3 - $$&5 0?<"&0 0<9/' 0>4PX3 -?#;;2-+-+ -++-+ -+48 +--- -+--+ +-+3; --+-+ ++-++ -+-=+4-++-:.83>-+7=%9- 1041549. 0.111 -0.'" 0.195 1.090 0.455 --+=+5+-++<.>=,=6=%5-<0;#;+ -+--- +++92 ++--- ----+ +++-- ---+- -++++ +-++- 01)&574( *310)5#(.""'.90."!;9 ;9(0 0; <4 0#<:+$ ;%8?1=++);8=>+-1%==;- ?%92+ -(;bB2+->#87:--- ----- -++?< ++--+ -+--+ 1)%797. 0.126 0.1000 !.('11.$>)9820>=98 ---++ ++-9; --+-- +-+-- --+-+ -+++?7-+--+ --+NT48++--1%4&, 8:%;+ ?8#< -++++ 1542353. 0.103 0.790 0.349 1.414 2.7400 >=::1#<=:+1<>%<+ 4>#>- /,#; -+++-8>-+- +---+ +-+-- --+=8 --+- ++-+- +-+-+ 07!/901?.!>!0364>679%2.".3#/.71.""" 2.740 -+-+- -+--+ --+++ ---+- +---- -+++- 8<-+- +=-;? +-.36;+<=.4-+>=.2+-89.?-+9?419%$6 0 <096 8# 72%.1';'640. 8%-0 0>:%%* <#;;=748#"( +-=+80+++:%6;5+- +++->0+-++- -++-- +-+-+ +++-92--+- -++-+ +---+ %$652(9;2).!)$.4.725 0.6%) 1.390 0.108 --++- 4>++ +--++ +++++0+;8+- :%>93 :+ ++>?% -=#:<75+0%%0;?=-+.2&)8$$ 0 >10!.8 .08) C_<36%.,195 0.656 -+++- --+-+ -+--+ -++++ +-+-- -<;- --+;-15++-<.>>5-:4;%9+ -+-++ -+++- -++-+iO;&170)$. 0.102 -0.089 0.36,11<"95 1>:"&611>%2+<0?#< <=--+ 92%++0%?;9; --3=<4=-+;#3533--1#;==+ ?%53+ -;-99 -+:%838b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yd`+[el`++- -s+-+ 9n1829. 0t102 =CVF67Htwplv41Vasuxzvrm9wvd4O{lgyo-S-?.:+7 06$<& (?>"514! 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UV=8 0.1581 0.6385 0.0625 >0%#0 1< $:6 9ZA' &:2"8.&1>.#&"=,89>/-"'3"3 ) /5 9/2%14' lE6.460.%2?ZO">?5/;(>>>'!$2 0?=$$$0 1.!').03Pea{ at }~cq~Czation BE1= 0.#>$8~or19;& surviving atoms and 167).02 6 -4 19 43.00 7.81 6 4 19 37.65 6.85 6 -4 20 99.51 10.79 6 4 20 96.32 9.90 6 -4 21 11.70 4.91 6 4 21 10.53 3.85 6 -4 22 17.23 6.13 6 4 22 14.19 4.64 6 -4 23 2.58 2.64 6 4 23 1.83 1.96 6 -4 24 20.27 6.29 6 4 24 14.69 4.37 6 -4 25 7.95 3.17 6 4 25 7.91 3.13 6 -4 26 1.34 1.52 6 4 26 5.46 1.88 6 -4 27 0.13 1.65 6 4 27 2.71 1.86 6 -4 28 6.53 1.94 6 4 28 7.15 2.14 6 -4 29 7.06 2.55 6 4 29 4.86 2.22 -6 -6 27 3.94 1.92 -6 -6 26 1.18 1.87 -6 -6 25 2.79 1.68 -6 -6 24 32.51 7.58 -6 -6 23 0.47 1.50 -6 -6 22 7.64 4.06 -6 6 22 5.69 1.70 -6 -6 21 9.08 4.46 -6 6 21 9.39 2.27 -6 -6 20 3.48 3.04 -6 6 20 5.37 1.43 -6 -6 19 3.60 2.76 -6 6 19 1.65 1.22 -6 -6 18 17.78 5.53 -6 6 18 26.80 5.10 -6 -6 17 -0.74 2.07 -6 6 17 -0.98 1.04 -6 -6 16 2.08 2.70 -6 6 16 1.87 1.02 -6 -6 15 -0.77 2.01 -6 6 15 0.16 0.95 -6 -6 14 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3.88 2.07 -8 0 30 3.27 1.88 -8 0 29 1.00 1.76 -8 0 28 5.11 1.97 -8 0 27 0.09 1.51 -8 0 26 21.35 5.55 -8 0 25 -0.97 1.32 -8 0 24 20.26 5.30 -8 0 23 0.64 1.17 -8 0 22 16.88 4.77 -8 0 21 -0.37 1.33 -8 0 20 32.55 6.35 -8 0 19 0.04 0.83 -8 0 18 31.52 5.79 -8 0 17 -0.15 0.95 -8 0 16 2.82 1.87 -8 0 15 0.12 1.37 -8 0 14 6.35 2.81 -8 0 13 -0.10 0.95 -8 0 12 103.06 7.39 -8 0 11 -0.29 0.99 -8 0 10 35.83 4.13 -8 0 9 -0.31 0.88 -8 0 8 43.62 4.01 -8 0 7 0.90 1.09 -8 0 6 6.82 1.72 -8 0 5 -0.12 0.69 -8 0 4 117.08 4.65 -8 0 3 0.40 0.69 8 0 2 2328.60 21.00 8 0 3 0.04 0.80 8 0 4 2022.40 22.20 8 0 5 -0.97 0.90 8 0 6 12.66 2.60 8 0 7 0.67 1.26 8 0 8 296.15 10.96 8 0 9 0.48 1.43 8 0 10 25.51 4.17 8 0 11 1.87 1.87 8 0 13 -1.77 1.06 8 0 14 208.55 12.16 8 0 15 0.33 1.36 8 0 16 3.13 2.20 8 0 17 1.69 1.44 8 0 18 9.19 3.57 8 0 19 1.16 1.32 8 0 20 11.31 4.01 8 0 21 1.82 1.70 8 0 22 53.64 8.71 8 0 23 -3.29 1.22 8 0 24 34.36 7.34 8 0 25 1.64 1.46 8 0 26 23.24 5.69 8 0 27 0.55 1.49 8 0 28 -0.73 1.58 8 0 29 -3.40 1.71 8 0 30 3.51 1.88 -8 -2 30 6.52 1.99 -8 2 30 7.81 2.01 -8 -2 29 2.95 1.86 -8 2 29 7.28 1.95 -8 -2 28 3.13 1.71 -8 2 28 6.23 2.08 -8 -2 27 3.52 2.06 -8 2 27 1.93 1.66 -8 -2 26 -1.77 1.42 -8 2 26 1.36 1.52 -8 -2 25 30.47 7.12 -8 2 25 27.58 6.15 -8 -2 24 0.40 1.31 -8 2 24 0.14 1.26 -8 -2 23 15.90 4.85 -8 2 23 16.65 4.78 -8 -2 22 16.03 4.72 -8 2 22 20.89 5.34 -8 -2 21 30.92 6.75 -8 2 21 32.89 6.61 -8 -2 20 28.25 6.16 -8 2 20 18.90 4.85 -8 -2 19 2.79 1.51 -8 2 19 0.09 1.09 -8 -2 18 9.48 3.56 -8 2 18 8.93 3.32 -8 -2 17 -0.66 1.21 -8 2 17 0.33 1.30 -8 -2 16 63.84 7.17 -8 2 16 53.62 FILEID SAINT V7.34A 4.00 04/27/11 10:30:31 kla00401 SITEID xray UDel TITLE kla0040 CHEM C$8H52N6BFe3CoI CELL 9.4842 23.1973 27.2110 90.0502 122.1542 91.1290 5066.948 CELLSD 0.0019 0.0046 0.0054 0.0300 0.0300 0.0300 2.533 ORT1 -0.039154734 -0.040358983 -0.000066133 ORT2 0.074211083 -0.000752838 0.043259744 ORT3 -0.092080861 0.015164915 0.003628534 ZEROS 0.0000000 0.0780619 -0.0438568 -0.0454 0.0999 0.0859 ADCOR 0.5514 0.1649 0.0587 0.1627 0.5394 0.1552 SOURCE MO 0.71073 0.70930 0.71359 2.00000 50.00 40.00 LIMITS -90.00 35.00 0.00 0.00 0.00 0.00 0.00 0.00 -192.00 12.00 MORPH plate DNSMET ? CCOLOR green CSIZE 0.186 0.154 0.042 ? -73 ADPAR 255.6960 261.3290 5.0130 512 BRAVAIS Monoclinic(b-unique) C MOSAIC 0.86 0.55 SYMM 2/mB 2/mB SAINTD 0 90.0000 0.0000 0 0 0.00000 SAINOV 54016 29326 28.3415 0.994670 0 0 0 SAINOV 54016 29326 28.3415 0.994670 1 0 0 SAINOV 54016 29326 28.3415 0.994670 1 1 1 SAINGL 994 2.6611 21.8041 0 0 0 SAINGL 994 2.6611 21.8041 1 0 0 SAINGL 994 2.6611 21.8041 1 1 1 REF05 ACHS 0 -2 -5 332.073 327.698 0.000 54.825 97.19 309.78 16344 67.3 0.077721 -0.215133 -0.042838 REF05 ACHS 0 -2 -6 332.073 329.771 0.000 54.825 105.99 320.09 10428 53.7 0.078146 -0.258198 -0.046838 REF05 ACHS 3 -6 -5 332.073 328.016 0.000 54.825 148.11 189.28 4151.3 33.9 0.123204 0.012427 -0.383287 REF05 ACHS 3 -4 -1 332.073 328.701 0.000 54.825 95.11 148.84 3858.5 32.7 0.041441 0.182222 -0.334898 REF05 ACHS 1 -4 -15 332.073 330.930 0.000 54.825 206.89 368.51 925.39 16.0 0.121434 -0.570437 -0.208449 REF05 ACHS 7 -9 -10 332.073 328.501 0.000 54.825 242.93 82.33 162.34 6.7 0.088910 0.096860 -0.820953 REF05 ACHS 4 -8 -10 332.073 329.235 0.000 54.825 211.48 200.47 982.19 16.5 0.166974 -0.126824 -0.528810 REF05 ACHS 1 -3 -3 332.073 328.171 0.000 54.825 93.79 249.00 3218.0 29.9 0.079156 -0.053374 -0.142690 REF05 ACHS 4 -8 -19 332.073 331.257 0.000 54.825 286.82 289.90 165.26 6.7 0.167615 -0.516088 -0.566728 REF05 ACHS 3 -8 -13 332.073 327.501 0.000 54.825 229.88 264.97 485.71 11.6 0.206266 -0.331332 -0.448965 REF05 ACHS 1 -4 -16 332.073 330.337 0.000 54.825 216.07 379.26 314.35 9.3 0.121805 -0.614252 -0.213128 REF05 ACHS 0 -2 -13 332.073 331.220 0.000 54.825 168.99 393.31 528.89 12.1 0.079351 -0.560846 -0.076469 REF05 ACHS -1 0 -8 332.073 329.105 0.000 54.825 100.21 388.07 1029.3 16.9 0.035850 -0.421138 0.068301 REF05 ACHS -1 0 -9 332.073 329.385 0.000 54.825 109.44 398.94 772.02 14.6 0.035992 -0.464193 0.064170 REF05 ACHS 5 -6 -3 332.073 327.190 0.000 54.825 142.39 87.04 338.42 9.7 0.044520 0.246341 -0.559884 REF05 ACHS 1 -4 -6 332.073 328.042 0.000 54.825 129.03 276.92 1447.7 20.0 0.120398 -0.181789 -0.171076 REF05 ACHS 5 -7 -5 332.073 327.712 0.000 54.825 168.70 110.21 287.13 8.9 0.085485 0.161395 -0.583628 REF05 ACHS 2 -6 -14 332.073 330.147 0.000 54.825 217.99 315.56 310.34 9.3 0.164585 -0.451519 -0.328682 REF05 ACHS 2 -2 1 332.073 330.528 0.000 54.825 51.60 168.87 1134.5 17.7 -0.000671 0.191909 -0.202623 REF05 ACHS 2 -5 -6 332.073 330.381 0.000 54.825 142.40 238.46 980.40 16.5 0.121871 -0.106059 -0.278884 REF05 ACHS 1 -5 -14 332.073 327.274 0.000 54.825 205.53 354.73 253.16 8.4 0.161995 -0.527106 -0.220562 REF05 ACHS 0 -2 -7 332.073 331.107 0.000 54.825 114.90 330.29 547.08 12.3 0.078416 -0.301122 -0.051080 REF05 ACHS -1 0 -10 332.073 329.292 0.000 54.825 118.60 410.16 105.88 5.4 0.035906 -0.507725 0.060221 REF05 ACHS 2 -6 -8 332.073 327.445 0.000 54.825 167.93 255.75 168.99 6.8 0.163383 -0.191707 -0.303813 REF05 ACHS 1 -2 -1 332.073 330.109 0.000 54.825 65.82 230.51 332.72 9.6 0.038462 0.031494 -0.118452 REF05 ACHS 4 -8 -11 332.073 330.122 0.000 54.825 219.41 210.69 663.25 13.5 0.166830 -0.169793 -0.532626 REF05 ACHS 5 -10 -14 332.073 327.122 0.000 54.825 265.39 200.19 213.92 7.7 0.207864 -0.223403 -0.669227 REF05 ACHS 3 -6 -6 332.073 330.122 0.000 54.825 156.52 200.00 1270.8 18.8 0.123886 -0.030591 -0.387515 REF05 ACHS 4 -7 -8 332.073 331.623 0.000 54.825 187.40 182.55 669.38 13.6 0.125716 -0.041305 -0.503842 REF05 ACHS 1 -5 -11 332.073 327.122 0.000 54.825 179.72 324.07 769.11 14.6 0.161541 -0.396987 -0.207586 REF05 ACHS 7 -8 -9 332.073 331.022 0.000 54.825 228.45 73.44 72.111 4.5 0.049183 0.138210 -0.800721 REF05 ACHS 7 -9 -9 332.073 326.823 0.000 54.825 234.02 69.47 56.154 3.9 0.089017 0.139629 -0.816818 REF05 ACHS 3 -8 -19 332.073 327.422 0.000 54.825 280.57 324.54 63.563 4.2 0.205384 -0.589967 -0.473719 REF05 ACHS 4 -8 -14 332.073 331.623 0.000 54.825 243.94 240.59 129.32 6.0 0.166446 -0.299407 -0.545414 REF05 ACHS 4 -7 -6 332.073 328.323 0.000 54.825 170.68 160.93 205.81 7.5 0.124436 0.044083 -0.495341 REF05 ACHS 3 -8 -12 332.073 327.122 0.000 54.825 221.76 255.13 141.59 6.2 0.205601 -0.288222 -0.444939 REF05 ACHS 5 -8 -7 332.073 327.122 0.000 54.825 193.97 131.03 94.029 5.1 0.127062 0.076450 -0.609127 REF05 ACHS 1 -5 -12 332.073 327.422 0.000 54.825 188.03 334.02 177.54 7.0 0.161095 -0.439615 -0.211833 REF05 ACHS 4 -8 -8 332.073 326.823 0.000 54.825 195.21 179.58 134.46 6.1 0.165959 -0.040476 -0.520107 REF05 ACHS 1 -4 -7 332.073 329.522 0.000 54.825 137.51 287.05 324.64 9.5 0.121018 -0.224968 -0.175283 REF05 ACHS 1 -3 -4 332.073 331.622 0.000 54.825 102.42 259.59 425.65 10.8 0.079732 -0.096545 -0.146501 REF05 ACHS 4 -8 -13 332.073 331.322 0.000 54.825 235.55 230.64 73.207 4.5 0.166234 -0.255763 -0.540946 REF05 ACHS 3 -7 -14 332.073 331.623 0.000 54.825 230.44 277.54 62.029 4.1 0.164771 -0.374533 -0.437259 REF05 ACHS 2 -6 -10 332.073 329.223 0.000 54.825 184.23 275.65 76.276 4.6 0.163916 -0.277826 -0.312039 REF05 ACHS 1 0 -1 332.073 328.103 90.000 54.825 54.32 234.30 11191 58.7 -0.038337 0.026551 -0.087264 REF05 ACHS 1 -3 0 332.073 331.295 90.000 54.825 95.11 258.74 11158 55.6 0.082587 0.072909 -0.131263 REF05 ACHS -3 -18 5 332.073 326.955 90.000 54.825 192.11 504.98 190.75 7.3 0.847892 0.005734 0.013436 REF05 ACHS -2 -8 4 332.073 329.462 90.000 54.825 92.84 386.28 2066.8 23.9 0.404035 0.028243 0.080305 REF05 ACHS 3 -6 -2 332.073 331.184 90.000 54.825 169.92 226.57 1875.6 22.8 0.123457 0.136643 -0.372844 REF05 ACHS 4 -3 -4 332.073 328.065 90.000 54.825 153.89 175.27 1295.1 19.4 -0.037215 0.120812 -0.424831 REF05 ACHS 6 -2 -8 332.073 326.946 90.000 54.825 176.72 106.82 452.98 11.2 -0.156831 0.093743 -0.608929 REF05 ACHS 4 -1 -5 332.073 329.919 90.000 54.825 127.42 157.46 941.61 16.1 -0.117665 0.075774 -0.395924 REF05 ACHS 2 -4 -1 332.073 331.267 90.000 54.825 127.61 238.61 1404.5 19.7 0.082842 0.104177 -0.243915 REF05 ACHS 6 0 -9 332.073 327.480 90.000 54.825 149.91 86.40 278.63 8.8 -0.236996 0.048752 -0.579464 REF05 ACHS -2 -9 4 332.073 331.326 90.000 54.825 105.45 393.63 645.18 13.4 0.444769 0.029265 0.064242 REF05 ACHS 0 -14 3 332.073 328.994 90.000 54.825 206.99 368.27 198.73 7.4 0.567486 0.138457 -0.205511 REF05 ACHS 3 -8 -1 332.073 327.773 90.000 54.825 195.39 241.93 330.09 9.5 0.204628 0.182062 -0.402055 REF05 ACHS 4 -9 -3 332.073 330.392 90.000 54.825 221.84 221.98 191.13 7.3 0.204863 0.169155 -0.518103 REF05 ACHS 1 -9 2 332.073 326.770 90.000 54.825 171.02 303.52 359.63 10.0 0.325008 0.164103 -0.221470 REF05 ACHS 0 -10 3 332.073 327.744 90.000 54.825 162.26 338.95 270.91 8.7 0.405319 0.135011 -0.140912 REF05 ACHS 5 -2 -6 332.073 326.861 90.000 54.825 159.43 137.55 177.77 7.0 -0.117355 0.106818 -0.508685 REF05 ACHS -1 -6 3 332.073 328.393 90.000 54.825 91.47 339.77 223.13 9.1 0.283839 0.057314 0.016319 REF05 ACHS 0 2 -1 332.073 329.482 90.000 54.825 0.00 246.58 427.89 10.9 -0.075508 -0.045625 0.033833 REF05 ACHS 2 -15 1 332.073 327.723 90.000 54.825 255.09 319.08 547.08 12.3 0.527668 0.200093 -0.415529 REF05 ACHS 2 -11 1 332.073 327.122 90.000 54.825 211.46 290.57 1211.9 18.3 0.365655 0.196333 -0.349884 REF05 ACHS 6 -10 -6 332.073 327.723 90.000 54.825 269.74 174.23 227.51 7.9 0.165428 0.186811 -0.731102 REF05 ACHS 3 -7 -1 332.073 326.823 90.000 54.825 184.55 234.78 455.02 11.2 0.164196 0.179552 -0.385119 REF05 ACHS -1 -13 4 332.073 328.323 90.000 54.825 176.25 390.98 149.44 7.8 0.566011 0.106135 -0.093281 REF05 ACHS 1 -7 1 332.073 331.023 90.000 54.825 144.69 288.79 595.08 12.8 0.244049 0.119769 -0.191990 REF05 ACHS 1 -11 2 332.073 328.323 90.000 54.825 192.21 317.41 105.50 6.6 0.404411 0.165154 -0.253686 REF05 ACHS -1 -11 4 332.073 327.422 90.000 54.825 153.48 376.40 140.17 6.2 0.486126 0.104784 -0.060655 REF05 ACHS -1 -10 4 332.073 326.523 90.000 54.825 141.96 368.78 102.94 5.3 0.444740 0.103901 -0.044754 REF05 ACHS 2 -3 -1 332.073 328.323 90.000 54.825 116.42 230.83 104.33 6.6 0.041957 0.102951 -0.227699 REF05 ACHS 4 0 5 27.927 24.838 0.000 54.825 503.96 19.47 1610.0 21.1 -0.159276 0.516071 -0.353470 REF05 ACHS -1 0 2 27.927 25.917 0.000 54.825 444.18 275.02 8159.5 47.6 0.036716 0.014038 0.092611 REF05 ACHS -4 4 1 27.927 23.621 0.000 54.825 408.75 414.82 2138.6 24.3 -0.008472 -0.257128 0.429254 REF05 ACHS -4 5 -1 27.927 24.468 0.000 54.825 429.10 447.02 1339.4 19.2 -0.049413 -0.344106 0.436671 REF05 ACHS 2 -1 9 27.927 26.963 0.000 54.825 424.34 73.48 939.32 16.1 -0.040612 0.541334 -0.169177 REF05 ACHS 1 -1 4 27.927 23.057 0.000 54.825 455.91 173.14 2765.0 27.7 -0.001081 0.251037 -0.099158 REF05 ACHS 2 -1 6 27.927 23.798 0.000 54.825 452.80 108.05 1251.1 18.6 -0.040638 0.411911 -0.182546 REF05 ACHS -3 0 16 27.927 24.699 0.000 54.825 291.62 203.86 586.63 12.7 0.115195 0.470888 0.337749 REF05 ACHS -5 2 10 27.927 26.133 0.000 54.825 315.84 339.68 605.82 12.9 0.111839 0.059480 0.528539 REF05 ACHS -5 2 11 27.927 25.103 0.000 54.825 307.66 329.03 486.02 11.6 0.111380 0.102781 0.532190 REF05 ACHS 1 -1 11 27.927 24.565 0.000 54.825 388.05 97.17 470.24 11.4 -0.001505 0.553481 -0.068790 REF05 ACHS -5 5 3 27.927 22.848 0.000 54.825 373.85 432.93 298.65 9.1 -0.010047 -0.246158 0.545725 REF05 ACHS -5 7 -1 27.927 25.870 0.000 54.825 414.56 502.32 147.77 6.4 -0.091965 -0.419518 0.560853 REF05 ACHS -2 -1 10 27.927 27.353 0.000 54.825 356.90 225.25 845.88 15.3 0.116522 0.286664 0.203208 REF05 ACHS -1 -1 10 27.927 24.373 0.000 54.825 370.13 188.80 655.36 13.5 0.077336 0.361516 0.111021 REF05 ACHS -2 2 -1 27.927 24.234 0.000 54.825 459.26 354.11 820.95 15.1 -0.005352 -0.192133 0.204125 REF05 ACHS -1 -1 7 27.927 26.131 0.000 54.825 397.27 219.41 700.29 13.9 0.077354 0.231412 0.098081 REF05 ACHS 1 -1 10 27.927 23.391 0.000 54.825 397.42 108.46 179.51 7.0 -0.001702 0.510074 -0.073469 REF05 ACHS -4 2 7 27.927 22.444 0.000 54.825 355.07 335.74 211.82 7.7 0.073080 0.004731 0.422238 REF05 ACHS -2 -1 12 27.927 26.609 0.000 54.825 339.64 205.34 164.49 6.7 0.115924 0.372751 0.211881 REF05 ACHS -5 2 14 27.927 23.578 0.000 54.825 282.46 298.57 772.84 14.6 0.111866 0.232523 0.545523 REF05 ACHS -5 2 19 27.927 23.878 0.000 54.825 239.81 249.34 170.66 6.9 0.111578 0.448699 0.566918 REF05 ACHS -6 2 17 27.927 27.478 0.000 54.825 244.32 303.16 173.59 6.9 0.150929 0.288073 0.651068 REF05 ACHS -6 2 20 27.927 27.478 0.000 54.825 218.50 273.57 85.481 4.9 0.151617 0.418466 0.664742 REF05 ACHS -5 1 15 27.927 27.177 0.000 54.825 275.04 285.50 227.91 7.9 0.152243 0.277403 0.533991 REF05 ACHS -4 0 17 27.927 27.478 0.000 54.825 271.30 228.62 182.36 7.1 0.153869 0.439638 0.434024 REF05 ACHS -1 -1 14 27.927 25.678 0.000 54.825 334.01 147.53 249.84 8.3 0.077084 0.534185 0.128493 REF05 ACHS -4 1 12 27.927 23.578 0.000 54.825 313.17 281.07 319.79 9.4 0.113381 0.221853 0.428566 REF05 ACHS -2 -1 15 27.927 27.177 0.000 54.825 313.18 174.84 215.62 7.7 0.116418 0.502898 0.224643 REF05 ACHS -4 1 17 27.927 23.577 0.000 54.825 270.50 231.58 124.06 5.9 0.112771 0.438373 0.449301 REF05 ACHS -4 1 8 27.927 27.178 0.000 54.825 346.91 322.10 366.32 10.1 0.113378 0.048691 0.411500 REF05 ACHS -4 0 15 27.927 27.478 0.000 54.825 288.22 248.40 172.72 6.9 0.154662 0.353013 0.425858 REF05 ACHS -3 0 11 27.927 24.478 0.000 54.825 335.06 253.50 254.03 8.4 0.114925 0.254426 0.316215 REF05 ACHS -3 1 6 27.927 22.678 0.000 54.825 378.13 307.84 331.62 9.6 0.075051 0.036618 0.310510 REF05 ACHS -5 2 13 27.927 23.878 0.000 54.825 290.60 308.49 96.077 5.1 0.111567 0.190057 0.541676 REF05 ACHS -4 1 15 27.927 23.278 0.000 54.825 287.53 251.46 99.290 5.2 0.114125 0.351658 0.441675 REF05 ACHS -1 -1 13 27.927 25.078 0.000 54.825 343.07 158.00 136.01 6.1 0.076871 0.491049 0.124065 REF05 ACHS -3 0 10 27.927 25.078 0.000 54.825 343.78 263.48 213.98 7.7 0.115248 0.210808 0.311375 REF05 ACHS -2 -1 11 27.927 26.878 0.000 54.825 348.19 215.30 167.89 6.8 0.116441 0.329865 0.207769 REF05 ACHS -4 1 11 27.927 24.177 0.000 54.825 321.49 291.39 114.85 5.6 0.114201 0.177927 0.424981 REF05 ACHS -3 0 9 27.927 25.978 0.000 54.825 352.19 273.57 140.06 6.2 0.115713 0.167627 0.307291 REF05 ACHS -4 2 6 27.927 24.177 0.000 54.825 363.97 346.80 83.509 4.8 0.072680 -0.038687 0.417945 DATA SPATIAL LINEAR 4075L150 3.0 256.00 256.00 12.000 3136 512 -20000 -10000 0 10000 20000 30000 40000 50000 60000 70000 80000 90000 100000 110000 120000 130000 140000 150000 160000 170000 180000 190000 200000 210000 220000 230000 240000 250000 260000 270000 280000 290000 300000 310000 320000 330000 340000 350000 360000 370000 380000 390000 400000 410000 420000 430000 440000 450000 460000 470000 480000 490000 500000 510000 520000 530000 -20000 -10000 0 10000 20000 30000 40000 50000 60000 70000 80000 90000 100000 110000 120000 130000 140000 150000 160000 170000 180000 190000 200000 210000 220000 230000 240000 250000 260000 270000 280000 290000 300000 310000 320000 330000 340000 350000 360000 370000 380000 390000 400000 410000 420000 430000 440000 450000 460000 470000 480000 490000 500000 510000 520000 530000 -20000 -10000 0 10000 20000 30000 40000 50000 60000 70000 80000 90000 100000 110000 120000 130000 140000 150000 160000 170000 180000 190000 200000 210000 220000 230000 240000 250000 260000 270000 280000 290000 300000 310000 320000 330000 340000 350000 360000 370000 380000 390000 400000 410000 420000 430000 440000 450000 460000 470000 480000 490000 500000 510000 520000 530000 -20000 -10000 0 10000 200 490000 490000 490000 490000 490000 490000 490000 490000 490000 490000 490000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 500000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 510000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 520000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 530000 1' %#3 1' %#3 !'%#32 !'%#33 !'%#34 !'%#35 !'# 3& !'5# 3' !'5# 3( ' %#3) 1' %#4 1' 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" !!! ! !  !"!            !!ߨӨҨШѨҨΨʨɨȨƨƨ?<  64 ,,+(47??;>>;< >>><<9 8=:= >>;=><= <<<97:< :8 ?<>=< 9 ;7 3;          2  6510(,]!:   <<: <5(<>? <>?<?<=9=<<<?<:<<<><;=<;<=<>;:>=:><:<:;<>><>= =>=;<<?<?:              6705,.Y#!!=:?8<=><=<=::<<;9=?<8<>?<:>==?>>?=<>==<<>891<:>5;:>>???=<>?=<;:=>;>>??5>>=<?== =;                2    5119-"&[ .>= <=<??<>;==?3?>=?9:8?>><=?>=>><;><>9<:?;>?>:99=?=?<:<=?29=<<:;<<> >>><;:;            902)#( ''  =<<<>?><?? =<<<<>8<:;=?=5 ==?::;<>><>>??>=<<9869<449:?=>?:   ?=><??><: ?9??;< >:9              >>6(W*#)'# <   ?=9?>>?8;=?>?=><???<9>4>???>99<?;=?>=;6 ==9<?81==> 6<<>>=;=?<=;<>;:<<>=<?==:<; <              +, "     =??>=<>=??=<?>;  <4::?:=?;=8<?==<<8:??=<=?<>;;?==?<=?==?>>?<?>> ;>><=<::===8;?><8         0      : 5 >)  :8:<:88;= <>>>;<>;88??6?<<<=>:==>??=:<??;:???<=99=9>>??>???>><=<<=??? ==>==:>=                  :=<; )   ==;9>=<<;7<;>> Mean shift/esd = 0.001 Maximum = 0.026 for x Co Max. shift = 0.000 A for H31B Max. dU = 0.000 for C8 Least-squares cycle 2 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 2 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 -0.001 OSF Mean shift/esd = 0.001 Maximum = 0.009 for x Co Max. shift = 0.000 A for C25 Max. dU = 0.000 for C15 Least-squares cycle 3 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 3 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H1B Max. dU = 0.000 for C15 Least-squares cycle 4 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 4 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H32A Max. dU = 0.000 for C8 Least-squares cycle 5 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 5 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H32C Max. dU = 0.000 for C43 Least-squares cycle 6 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 6 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H1B Max. dU = 0.000 for C36 Least-squares cycle 7 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 7 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H15C Max. dU = 0.000 for C39 Least-squares cycle 8 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 8 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H15B Max. dU = 0.000 for C38 Least-squares cycle 9 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 9 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H15B Max. dU = 0.000 for C39 Least-squares cycle 10 Maximum vector length = 511 Memory required = 12142 / 741808 wR2 = 0.1229 before cycle 10 for 10043 data and 550 / 550 parameters GooF = S = 1.027; Restrained GooF = 1.027 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0554 * P )^2 + 0.00 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.86816 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for x I1 Max. shift = 0.000 A for H15C Max. dU = 0.000 for C36 Largest correlation matrix elements 0.516 y C39 / x C39 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H2A 0.1511 1.0400 0.2083 43 0.950 0.000 C2 C3 C1 H4A 0.1137 0.6768 0.0421 13 1.000 0.000 C4 C5 C8 Fe1 H5A 0.1393 0.7811 -0.0455 13 1.000 0.000 C5 C4 C6 Fe1 H6A 0.1467 1.0464 -0.0280 13 1.000 0.000 C6 C7 C5 Fe1 H7A 0.1261 1.1081 0.0714 13 1.000 0.000 C7 C6 C8 Fe1 H8A 0.1056 0.8774 0.1154 13 1.000 0.000 C8 C4 C7 Fe1 H9A 0.1757 0.6110 0.1074 13 1.000 0.000 C9 C10 C13 Fe1 H10A 0.2015 0.7066 0.0176 13 1.000 0.000 C10 C9 C11 Fe1 H11A 0.2100 0.9752 0.0320 13 1.000 0.000 C11 C12 C10 Fe1 H12A 0.1890 1.0458 0.1304 13 1.000 0.000 C12 C11 C13 Fe1 H14A 0.1300 0.9488 0.3584 13 1.000 0.000 C14 C3 C16 C15 H15A 0.1521 1.1558 0.3231 137 0.980 0.000 C15 C14 H15A H15B 0.1205 1.1929 0.3452 137 0.980 0.000 C15 C14 H15A H15C 0.1263 1.1779 0.2776 137 0.980 0.000 C15 C14 H15A H16A 0.0882 0.8594 0.3096 137 0.980 0.000 C16 C14 H16A H16B 0.0860 1.0038 0.2740 137 0.980 0.000 C16 C14 H16A H16C 0.0819 1.0044 0.3425 137 0.980 0.000 C16 C14 H16A H18A 0.2208 0.4570 0.4118 43 0.950 0.000 C18 C19 C17 H20A 0.1896 0.1250 0.4200 13 1.000 0.000 C20 C21 C24 Fe2 H21A 0.2419 0.1551 0.4497 13 1.000 0.000 C21 C20 C22 Fe2 H22A 0.2721 -0.0252 0.3970 13 1.000 0.000 C22 C21 C23 Fe2 H23A 0.2388 -0.1725 0.3313 13 1.000 0.000 C23 C22 C24 Fe2 H24A 0.1862 -0.0797 0.3450 13 1.000 0.000 C24 C20 C23 Fe2 H25A 0.2614 0.3582 0.3413 13 1.000 0.000 C25 C26 C29 Fe2 H26A 0.2804 0.1538 0.2781 13 1.000 0.000 C26 C27 C25 Fe2 H27A 0.2379 0.0482 0.2208 13 1.000 0.000 C27 C26 C28 Fe2 H28A 0.1916 0.1843 0.2475 13 1.000 0.000 C28 C27 C29 Fe2 H30A 0.1691 0.7525 0.4318 13 1.000 0.000 C30 C19 C31 C32 H31A 0.2190 0.7246 0.4564 137 0.980 0.000 C31 C30 H31A H31B 0.2105 0.6001 0.4995 137 0.980 0.000 C31 C30 H31A H31C 0.1997 0.7577 0.5114 137 0.980 0.000 C31 C30 H31A H32A 0.1483 0.6498 0.5136 137 0.980 0.000 C32 C30 H32A H32B 0.1609 0.4985 0.4966 137 0.980 0.000 C32 C30 H32A H32C 0.1366 0.5706 0.4570 137 0.980 0.000 C32 C30 H32A H34A 0.0546 0.4153 0.2939 43 0.950 0.000 C34 C35 C33 H36A 0.0296 0.5952 0.2110 13 1.000 0.000 C36 C37 C40 Fe3 H37A 0.0012 0.3650 0.1971 13 1.000 0.000 C37 C38 C36 Fe3 H38A -0.0008 0.3108 0.0884 13 1.000 0.000 C38 C37 C39 Fe3 H39A 0.0255 0.5077 0.0340 13 1.000 0.000 C39 C38 C40 Fe3 H40A 0.0449 0.6909 0.1106 13 1.000 0.000 C40 C36 C39 Fe3 H41A 0.0601 0.1852 0.2083 13 1.000 0.000 C41 C42 C45 Fe3 H42A 0.0594 0.1314 0.1002 13 1.000 0.000 C42 C41 C43 Fe3 H43A 0.0872 0.3322 0.0476 13 1.000 0.000 C43 C44 C42 Fe3 H44A 0.1055 0.5062 0.1241 13 1.000 0.000 C44 C43 C45 Fe3 H46A 0.0947 0.6340 0.4083 13 1.000 0.000 C46 C47 C35 C48 H47A 0.0513 0.7205 0.3583 137 0.980 0.000 C47 C46 H47A H47B 0.0496 0.7045 0.4269 137 0.980 0.000 C47 C46 H47A H47C 0.0354 0.5872 0.3858 137 0.980 0.000 C47 C46 H47A H48A 0.0939 0.3825 0.4253 137 0.980 0.000 C48 C46 H48A H48B 0.0598 0.3843 0.4144 137 0.980 0.000 C48 C46 H48A H48C 0.0735 0.4667 0.4685 137 0.980 0.000 C48 C46 H48A kla0040 in C2/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Co 0.15819 0.50000 0.22802 1.00000 0.02929 0.02255 0.02099 0.00006 -0.00105 0.00076 0.02429 0.00096 0.00001 0.00006 0.00002 0.00000 0.00033 0.00030 0.00027 0.00022 0.00023 0.00025 0.00014 B1 0.13927 0.65673 0.32959 1.00000 0.03087 0.02811 0.02278 0.00147 0.00589 0.00694 0.02720 0.00917 0.00011 0.00053 0.00020 0.00000 0.00290 0.00264 0.00231 0.00199 0.00202 0.00226 0.00109 H1B 0.13176 0.71582 0.36661 1.00000 0.03264 0.07396 0.00089 0.00448 0.00186 0.00000 0.00000 Fe1 0.15769 0.86465 0.06222 1.00000 0.04366 0.02934 0.02188 0.00136 0.00186 -0.00036 0.03162 0.00114 0.00002 0.00007 0.00003 0.00000 0.00043 0.00035 0.00031 0.00025 0.00028 0.00030 0.00017 Fe2 0.22989 0.11313 0.33487 1.00000 0.03458 0.02910 0.02769 0.00616 0.00463 0.00813 0.03042 0.00119 0.00001 0.00007 0.00003 0.00000 0.00039 0.00035 0.00033 0.00026 0.00027 0.00029 0.00016 Fe3 0.05069 0.40477 0.13431 1.00000 0.04546 0.07852 0.05488 -0.01678 -0.01473 0.01738 0.05977 0.00150 0.00002 0.00010 0.00004 0.00000 0.00052 0.00064 0.00051 0.00045 0.00039 0.00046 0.00025 I1 0.16826 0.33379 0.14570 1.00000 0.05992 0.02654 0.02594 -0.00171 -0.00044 0.00299 0.03748 0.00054 0.00001 0.00003 0.00001 0.00000 0.00024 0.00017 0.00016 0.00012 0.00014 0.00015 0.00011 N1 0.15976 0.71427 0.23020 1.00000 0.03064 0.02450 0.01929 0.00036 0.00520 0.00268 0.02476 0.00593 0.00007 0.00036 0.00013 0.00000 0.00205 0.00184 0.00163 0.00139 0.00142 0.00159 0.00077 N2 0.14611 0.76019 0.27960 1.00000 0.02797 0.02487 0.01987 0.00057 0.00252 0.00500 0.02422 0.00587 0.00007 0.00035 0.00014 0.00000 0.00200 0.00186 0.00164 0.00138 0.00141 0.00156 0.00076 N3 0.17723 0.47167 0.30609 1.00000 0.02959 0.02333 0.02166 0.00021 0.00072 0.00328 0.02486 0.00587 0.00007 0.00035 0.00014 0.00000 0.00206 0.00184 0.00170 0.00138 0.00145 0.00157 0.00077 N4 0.16623 0.56828 0.34530 1.00000 0.03125 0.02466 0.01938 0.00019 0.00323 0.00361 0.02507 0.00595 0.00008 0.00035 0.00014 0.00000 0.00210 0.00182 0.00164 0.00139 0.00144 0.00160 0.00077 N5 0.11664 0.49981 0.25435 1.00000 0.02792 0.03145 0.03011 0.00578 -0.00250 0.00069 0.02985 0.00627 0.00008 0.00038 0.00015 0.00000 0.00210 0.00205 0.00191 0.00159 0.00156 0.00172 0.00083 N6 0.11467 0.55895 0.30874 1.00000 0.02603 0.03383 0.02969 0.00605 0.00779 0.00568 0.02978 0.00661 0.00008 0.00038 0.00015 0.00000 0.00210 0.00207 0.00191 0.00160 0.00155 0.00169 0.00084 C1 0.16283 0.82672 0.19605 1.00000 0.03303 0.02136 0.02292 -0.00017 -0.00204 0.00016 0.02579 0.00709 0.00009 0.00043 0.00017 0.00000 0.00253 0.00214 0.00203 0.00165 0.00176 0.00189 0.00092 C2 0.15142 0.94644 0.22293 1.00000 0.03535 0.02245 0.02609 0.00184 0.00127 0.00173 0.02796 0.00741 0.00009 0.00045 0.00017 0.00000 0.00264 0.00217 0.00213 0.00172 0.00184 0.00195 0.00096 H2A 0.15106 1.04003 0.20829 1.00000 0.03355 0.00000 0.00000 C3 0.14089 0.90082 0.27467 1.00000 0.03382 0.02540 0.02082 -0.00177 0.00038 0.00567 0.02668 0.00737 0.00009 0.00044 0.00017 0.00000 0.00257 0.00223 0.00200 0.00168 0.00176 0.00196 0.00094 C4 0.11941 0.77764 0.03719 1.00000 0.05737 0.06931 0.03848 0.00691 -0.00955 -0.02028 0.05515 0.00964 0.00012 0.00068 0.00023 0.00000 0.00374 0.00403 0.00288 0.00278 0.00257 0.00317 0.00153 H4A 0.11366 0.67676 0.04215 1.00000 0.06618 0.00000 0.00000 C5 0.13329 0.83447 -0.01044 1.00000 0.06869 0.06049 0.03267 -0.00140 -0.01211 -0.01233 0.05407 0.00925 0.00013 0.00062 0.00023 0.00000 0.00409 0.00374 0.00273 0.00253 0.00260 0.00316 0.00150 H5A 0.13926 0.78114 -0.04552 1.00000 0.06489 0.00000 0.00000 C6 0.13730 0.97897 -0.00092 1.00000 0.06131 0.06008 0.04857 0.01845 -0.01757 -0.00230 0.05683 0.01019 0.00013 0.00064 0.00025 0.00000 0.00393 0.00386 0.00336 0.00287 0.00286 0.00315 0.00156 H6A 0.14669 1.04641 -0.02796 1.00000 0.06819 0.00000 0.00000 C7 0.12628 1.01256 0.05314 1.00000 0.05471 0.05710 0.07389 -0.00426 -0.02271 0.01242 0.06212 0.01075 0.00013 0.00068 0.00029 0.00000 0.00391 0.00387 0.00432 0.00331 0.00321 0.00323 0.00167 H7A 0.12609 1.10812 0.07140 1.00000 0.07455 0.00000 0.00000 C8 0.11517 0.88654 0.07715 1.00000 0.04155 0.09100 0.04205 -0.00297 -0.00470 0.00318 0.05825 0.01034 0.00012 0.00072 0.00025 0.00000 0.00347 0.00487 0.00311 0.00318 0.00253 0.00326 0.00161 H8A 0.10565 0.87739 0.11538 1.00000 0.06990 0.00000 0.00000 C9 0.18183 0.71092 0.10123 1.00000 0.05069 0.02165 0.03077 0.00066 0.01018 0. 81.78 ( 0.46) C41 - Fe3 - C44 - C43 -162.16 ( 0.50) C36 - Fe3 - C44 - C43 38.69 ( 0.44) C42 - Fe3 - C44 - C43 119.87 ( 0.58) C45 - Fe3 - C44 - C43 -43.74 ( 1.16) C38 - Fe3 - C44 - C43 162.44 ( 0.89) C37 - Fe3 - C44 - C43 -119.79 ( 0.55) C40 - Fe3 - C44 - C43 -77.48 ( 0.65) C39 - Fe3 - C44 - C43 -38.09 ( 0.34) C41 - Fe3 - C44 - C45 -119.87 ( 0.58) C43 - Fe3 - C44 - C45 77.98 ( 0.48) C36 - Fe3 - C44 - C45 -81.17 ( 0.41) C42 - Fe3 - C44 - C45 -163.60 ( 0.94) C38 - Fe3 - C44 - C45 42.58 ( 1.04) C37 - Fe3 - C44 - C45 120.34 ( 0.46) C40 - Fe3 - C44 - C45 162.65 ( 0.51) C39 - Fe3 - C44 - C45 2.00 ( 0.66) C42 - C41 - C45 - C44 -58.37 ( 0.37) Fe3 - C41 - C45 - C44 179.79 ( 0.53) C42 - C41 - C45 - C33 119.42 ( 0.54) Fe3 - C41 - C45 - C33 60.37 ( 0.44) C42 - C41 - C45 - Fe3 -1.20 ( 0.64) C43 - C44 - C45 - C41 58.16 ( 0.37) Fe3 - C44 - C45 - C41 -178.99 ( 0.52) C43 - C44 - C45 - C33 -119.63 ( 0.54) Fe3 - C44 - C45 - C33 -59.36 ( 0.42) C43 - C44 - C45 - Fe3 143.07 ( 0.53) N5 - C33 - C45 - C41 -37.06 ( 0.89) C34 - C33 - C45 - C41 -39.58 ( 0.78) N5 - C33 - C45 - C44 140.29 ( 0.60) C34 - C33 - C45 - C44 -128.53 ( 0.44) N5 - C33 - C45 - Fe3 51.34 ( 0.77) C34 - C33 - C45 - Fe3 -82.04 ( 0.43) C43 - Fe3 - C45 - C41 119.66 ( 0.48) C36 - Fe3 - C45 - C41 -118.81 ( 0.51) C44 - Fe3 - C45 - C41 -37.23 ( 0.42) C42 - Fe3 - C45 - C41 46.67 ( 0.87) C38 - Fe3 - C45 - C41 77.78 ( 0.50) C37 - Fe3 - C45 - C41 162.07 ( 0.48) C40 - Fe3 - C45 - C41 -166.87 ( 0.90) C39 - Fe3 - C45 - C41 118.81 ( 0.51) C41 - Fe3 - C45 - C44 36.77 ( 0.40) C43 - Fe3 - C45 - C44 -121.53 ( 0.47) C36 - Fe3 - C45 - C44 81.58 ( 0.43) C42 - Fe3 - C45 - C44 165.48 ( 0.73) C38 - Fe3 - C45 - C44 -163.41 ( 0.45) C37 - Fe3 - C45 - C44 -79.12 ( 0.52) C40 - Fe3 - C45 - C44 -48.06 ( 1.04) C39 - Fe3 - C45 - C44 -120.42 ( 0.62) C41 - Fe3 - C45 - C33 157.53 ( 0.57) C43 - Fe3 - C45 - C33 -0.76 ( 0.60) C36 - Fe3 - C45 - C33 120.77 ( 0.62) C44 - Fe3 - C45 - C33 -157.65 ( 0.58) C42 - Fe3 - C45 - C33 -73.75 ( 0.91) C38 - Fe3 - C45 - C33 -42.64 ( 0.62) C37 - Fe3 - C45 - C33 41.65 ( 0.65) C40 - Fe3 - C45 - C33 72.70 ( 1.09) C39 - Fe3 - C45 - C33 126.94 ( 0.53) N6 - C35 - C46 - C47 -56.22 ( 0.78) C34 - C35 - C46 - C47 -111.52 ( 0.56) N6 - C35 - C46 - C48 65.31 ( 0.73) C34 - C35 - C46 - C48 FMAP and GRID set by program FMAP 2 1 49 GRID -0.544 -2 -1 0.543 2 1 R1 = 0.0673 for 10043 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.92 at 0.0340 0.5001 0.4023 [ 0.91 A from H47C ] Deepest hole -0.96 at 0.0457 0.3432 0.1317 [ 0.63 A from FE3 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 11250 / 58547 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.0340 0.5001 0.4023 1.00000 0.05 1.92 0.91 H47C 1.65 H48B 1.69 C47 2.13 C48 Q2 1 0.1889 0.3403 0.1375 1.00000 0.05 0.81 0.98 I1 2.37 H22A 2.73 H9A 2.80 H12A Q3 1 0.0589 0.5179 0.1382 1.00000 0.05 0.56 1.14 FE3 1.48 C40 1.80 C36 1.87 H40A Q4 1 0.1401 0.8807 0.0656 1.00000 0.05 0.55 0.84 FE1 1.19 C8 1.43 C7 1.51 C4 Q5 1 0.2152 -0.0926 0.3380 1.00000 0.05 0.52 0.92 C23 0.93 C24 1.34 H23A 1.36 H24A Q6 1 0.0651 0.2227 0.2104 1.00000 0.05 0.51 0.43 H41A 0.81 C41 1.77 C45 2.13 C42 Q7 1 0.1631 0.4531 0.2191 1.00000 0.05 0.49 0.54 CO 2.06 I1 2.12 N3 2.36 N5 Q8 1 0.0936 0.3383 0.1566 1.00000 0.05 0.48 0.86 C45 0.95 C44 1.53 C41 1.60 C43 Q9 1 0.2087 0.1019 0.3324 1.00000 0.05 0.46 0.99 FE2 1.57 C24 1.73 C20 1.88 C28 Q10 1 0.1533 0.2407 0.1487 1.00000 0.05 0.45 1.13 I1 2.35 H2A 2.51 H7A 2.53 H12A Q11 1 0.0596 0.6215 0.4541 1.00000 0.05 0.45 1.11 H47B 1.55 C47 1.64 H48C 1.80 C46 Q12 1 0.1572 0.3389 0.1924 1.00000 0.05 0.45 1.21 I1 1.74 CO 2.51 H28A 2.83 N5 Q13 1 0.0427 0.3364 0.1688 1.00000 0.05 0.43 1.10 FE3 1.53 C41 1.74 C37 1.88 H41A Q14 1 0.2216 0.0612 0.3216 1.00000 0.05 0.43 0.69 FE2 1.62 C24 1.75 C23 1.96 C27 Q15 1 0.2014 0.8298 0.0531 1.00000 0.05 0.43 0.68 C10 0.78 C11 1.43 H10A 1.52 H11A Q16 1 0.1464 0.3222 0.1177 1.00000 0.05 0.42 1.20 I1 2.43 H32A 2.48 H7A 2.59 H44A Q17 1 0.2078 0.0005 0.3683 1.00000 0.05 0.41 0.45 C24 1.08 C20 1.36 H24A 1.49 C23 Q18 1 0.0385 0.6653 0.1902 1.00000 0.05 0.40 0.92 H36A 1.32 C36 1.78 C40 1.89 H40A Q19 1 0.1423 0.3395 0.1584 1.00000 0.05 0.40 1.25 I1 2.33 CO 2.43 C44 2.46 H44A Q20 1 0.2410 -0.1216 0.3414 1.00000 0.05 0.40 0.55 H23A 0.60 C23 1.63 C22 1.95 C24 Shortest distances between peaks (including symmetry equivalents) 9 14 0.76 16 19 0.98 12 19 1.04 10 19 1.09 10 16 1.10 5 17 1.18 5 20 1.23 9 17 1.27 7 12 1.27 10 12 1.39 14 17 1.39 5 14 1.54 6 13 1.77 12 16 1.80 5 9 1.87 2 10 1.93 2 12 1.96 14 20 2.00 7 19 2.01 3 13 2.01 2 16 2.03 1 11 2.04 17 20 2.04 3 18 2.09 6 8 2.14 2 19 2.23 8 19 2.27 3 8 2.38 8 13 2.39 2 7 2.49 9 20 2.61 7 10 2.63 8 16 2.63 7 16 2.76 4 15 2.91 8 10 2.93 Time profile in seconds ----------------------- 0.00: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.14: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.02: Set up l.s. refinement 0.00: Generate idealized H-atoms 2.85: Structure factors and derivatives 12.64: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.75: Solve l.s. equations 0.00: Generate HTAB table 0.02: Other dependent quantities, CIF, tables 0.05: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.04: Fourier summations 0.13: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + kla0040s finished at 14:36:20 Total elapsed time: 16.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 31; PU3850,4634;PD3981,4529,3983,4522,3982,4518,3980,4515,3978,4512,3972,4512; PU4011,4601;PD3943,4911; PU3924,4996;PD3824,5450; PU3918,4524;PD3915,4519,3901,4492,3893,4464,3890,4436,3893,4410,3901,4385, 3915,4365,3934,4348,3956,4336,3982,4329,4010,4328,4039,4332,4068,4341, 4096,4355,4122,4375,4145,4397,4163,4422,4177,4450,4186,4478,4189,4506, 4186,4532,4177,4556,4163,4577,4145,4594,4122,4606,4097,4613,4069,4615, 4040,4611,4012,4601; PU4010,4601;PD3982,4586,3959,4569; PU4152,4589;PD4155,4583,4154,4573,4149,4558,4139,4541,4125,4521,4109,4498, 4089,4475,4068,4452,4045,4429,4022,4408,4000,4390,3980,4374,3962,4362, 3946,4355,3935,4352,3927,4353; PU4103,4360;PD4084,4351,4064,4346,4042,4346,4020,4351,3999,4360,3980,4374, 3963,4391,3948,4412,3938,4435,3931,4459,3928,4484,3930,4508,3933,4519; PU3960,4569;PD3975,4582; PU3914,4518;PD3919,4524; PU3963,4561;PD3967,4563,3991,4571,4017,4576,4043,4577,4070,4573,4095,4566, 4119,4555,4139,4541,4155,4524,4167,4505,4174,4485,4176,4464,4173,4443, 4164,4424; PU2873,6199;PD3016,6374; PU3020,6373;PD2873,6193; PU2875,6189;PD3025,6371; PU3030,6371;PD2877,6185; PU2879,6181;PD3035,6370; PU3040,6370;PD2882,6179,2879,6181,2877,6185,2875,6189,2873,6193,2873,6199; PU2859,5962;PD3675,5632; PU2603,6063;PD2595,6039,2588,6015,2582,5991,2578,5967,2575,5944,2574,5921, 2575,5899,2577,5878,2580,5859,2585,5841,2591,5825,2599,5810,2608,5798, 2618,5787,2630,5779,2642,5773,2655,5769,2669,5768,2683,5769,2698,5772, 2714,5778,2729,5786,2745,5796,2760,5808,2776,5823,2790,5839,2805,5856, 2818,5876,2831,5896,2843,5918,2852,5939; PU2868,5979;PD2871,5988,2878,6012,2884,6036,2888,6060,2891,6083,2892,6106, 2891,6128,2890,6148,2886,6168,2883,6179; PU2873,6205;PD2867,6217,2858,6229,2848,6240,2837,6248,2824,6254,2811,6257, 2797,6259,2783,6258,2768,6254,2752,6249,2737,6241,2721,6230,2706,6218, 2691,6204,2676,6188,2662,6170,2648,6151,2635,6130,2624,6109,2613,6086, 2603,6063; PU2835,6249;PD2831,6250,2826,6249,2819,6245,2812,6240,2804,6232,2795,6222, 2786,6211,2776,6197,2766,6181,2756,6164,2745,6146,2734,6126,2724,6105, 2713,6083,2702,6061,2692,6038,2682,6014,2673,5991,2664,5968,2656,5946, 2649,5924,2642,5903,2637,5883,2632,5864,2628,5847,2625,5831,2624,5817, 2623,5805,2623,5795,2625,5787,2627,5782,2631,5778; PU2593,6032;PD2587,6006,2588,5982,2594,5958,2605,5936,2622,5918,2642,5903, 2666,5892,2693,5886,2721,5885,2750,5889,2778,5897,2804,5910,2828,5927, 2848,5948,2863,5971,2873,5995; PU2793,5842;PD2805,5857,2815,5873,2824,5890,2833,5908,2841,5927,2848,5948, 2853,5969,2857,5990,2860,6011,2863,6033,2863,6054,2863,6075,2861,6095, 2858,6115,2854,6133,2848,6151,2842,6167,2834,6181,2826,6194,2816,6206, 2806,6215,2795,6222,2784,6228,2772,6231,2759,6232,2747,6232,2734,6229, 2721,6224,2709,6217,2696,6207,2684,6197,2673,6184; PU4712,4979;PD4767,5248; PU4771,5249;PD4715,4975; PU4719,4975;PD4776,5249; PU4781,5250;PD4722,4975; PU4727,4977;PD4786,5250; PU4791,5251;PD4731,4981,4727,4977,4722,4975,4719,4975,4715,4975,4712,4979; PU4615,4954;PD4330,5172; PU4060,5380;PD3959,5458; PU4573,4794;PD4181,4547; PU4179,4552;PD4572,4799; PU4570,4804;PD4177,4557; PU4174,4562;PD4567,4809; PU4564,4813;PD4171,4567; PU4564,4813;PD4567,4809,4570,4804,4572,4799,4573,4794; PU4638,4975;PD4618,4959; PU4610,4951;PD4594,4933,4577,4909,4566,4884,4559,4859,4558,4835,4563,4813; PU4573,4794;PD4588,4779,4607,4767,4630,4761,4656,4759,4683,4762,4711,4770, 4739,4782,4765,4799,4790,4819,4810,4841,4827,4865,4838,4891,4844,4916, 4846,4939,4841,4961,4831,4980,4816,4996,4797,5007,4774,5013,4756,5015; PU4700,5006;PD4693,5004,4665,4992,4638,4975; PU4832,4979;PD4832,4974,4827,4966,4817,4954,4803,4940,4785,4924,4764,4906, 4740,4889,4715,4870,4689,4853,4664,4836,4641,4822,4619,4810,4601,4801, 4587,4796,4577,4794,4573,4795; PU4716,4772;PD4692,4765,4668,4762,4645,4764,4625,4771,4607,4783,4593,4798, 4584,4817,4578,4839,4578,4862,4583,4886,4591,4911,4605,4934,4621,4956, 4641,4975,4664,4991,4688,5002; PU4628,4968;PD4641,4975,4657,4979,4674,4979,4692,4976,4710,4969,4717,4966; PU4719,4965;PD4729,4959,4746,4947,4761,4932,4775,4916,4785,4898,4792,4880, 4796,4862,4796,4845,4792,4830,4786,4817,4775,4807; PU8729,2717;PD8734,2733,8736,2757,8734,2783,8727,2810,8717,2837,8704,2859; PU8726,2762;PD8729,2775,8729,2795,8725,2816,8716,2837; PU3649,6618;PD3382,6596; PU3385,6601;PD3652,6623; PU3653,6627;PD3389,6606; PU3392,6610;PD3652,6630; PU3650,6634;PD3395,6615; PU3399,6620;PD3644,6638,3650,6634,3652,6630,3653,6627,3652,6623,3649,6618; PU3808,6493;PD3796,5734; PU3726,6788;PD3708,6777,3691,6764,3675,6751,3660,6736,3647,6720,3635,6703, 3625,6686,3617,6669,3611,6651,3611,6651; PU3604,6592;PD3605,6580,3609,6564,3614,6548,3621,6533,3631,6519,3642,6506, 3654,6495,3668,6485,3683,6476,3700,6469,3718,6464,3736,6461,3755,6458, 3775,6458,3783,6459; PU3832,6468;PD3836,6468,3856,6475,3875,6484,3894,6493,3912,6505,3929,6517, 3945,6531,3960,6546,3973,6562,3985,6578,3995,6595,4003,6613,4009,6631, 4014,6649,4016,6667,4016,6684,4015,6701,4011,6718,4006,6734,3999,6749, 3989,6762,3978,6775,3966,6787,3952,6797,3937,6805,3920,6812,3902,6818, 3884,6821,3865,6823,3845,6823,3825,6821,3804,6818,3784,6813,3764,6806, 3745,6798,3726,6788; PU4009,6724;PD4005,6735,3998,6745,3990,6754,3980,6762,3968,6769,3955,6774, 3940,6778,3924,6781,3907,6782,3889,6782,3870,6781,3851,6778,3831,6775, 3811,6769,3791,6763,3772,6755,3752,6746,3734,6737,3715,6726,3698,6714, 3682,6702,3667,6689,3654,6676,3642,6663,3632,6649,3628,6644; PU3608,6592;PD3607,6581,3608,6569,3611,6557; PU3641,6711;PD3631,6692,3628,6671,3632,6649,3635,6641; PU3649,6618;PD3660,6604,3683,6584,3711,6565,3742,6550,3777,6538,3812,6530, 3848,6526,3882,6526,3913,6531,3940,6541,3963,6554,3979,6570; PU3759,6458;PD3778,6462,3783,6465; PU3817,6489;PD3818,6490,3838,6513,3857,6540,3874,6572,3889,6606,3901,6642, 3909,6677,3913,6711,3914,6743,3910,6770,3903,6793,3892,6810,3878,6820, 3861,6823; PU9069,1821;PD9069,1820; PU8802,2130;PD8189,1992; PU8071,1965;PD8069,1964; PU8851,2319;PD8714,2624; PU9017,2208;PD9000,2236,8980,2260,8957,2281,8940,2292; PU8908,2307;PD8883,2311,8861,2310; PU8799,2262;PD8792,2248,8786,2221,8784,2192,8788,2162,8792,2146; PU9040,2097;PD9041,2117,9038,2148,9030,2178,9017,2208; PU9005,2228;PD8998,2236,8988,2241,8979,2242; PU8789,2239;PD8786,2217,8787,2192,8793,2166,8801,2146; PU6952,2012;PD6925,2031; PU6927,2034;PD6958,2011; PU6960,2014;PD6928,2038; PU6930,2042;PD6961,2017; PU6961,2022;PD6931,2046; PU6932,2049;PD6956,2030,6961,2022,6961,2017,6960,2014,6958,2011,6952,2012; PU7054,1998;PD7678,1960; PU7872,1949;PD7873,1949; PU6969,1885;PD6974,1884,6991,1886,7007,1892,7023,1903,7036,1917,7047,1935, 7056,1955,7061,1977,7063,1988; PU7064,2007;PD7063,2024,7058,2046,7057,2050; PU7021,2105;PD7013,2111,6997,2118,6980,2121,6963,2119,6958,2117; PU7064,2011;PD7063,2006; PU7058,1992;PD7051,1984,7041,1975,7028,1968,7013,1962,6997,1958,6980,1956, 6963,1955,6947,1956,6940,1957; PU6972,1885;PD6969,1886; PU6959,1908;PD6958,1917,6956,1935,6955,1955,6954,1977,6955,2000,6956,2010; PU6957,2029;PD6959,2046,6961,2064; PU6974,2112;PD6977,2118,6982,2121; PU7048,2051;PD7053,2039,7059,2018,7060,2004; PU7061,1990;PD7060,1976,7056,1956,7049,1938; PU7350,1242;PD7397,1062; PU7392,1062;PD7345,1245; PU7342,1245;PD7388,1061; PU7383,1061;PD7338,1243; PU7335,1240;PD7379,1060; PU7374,1059;PD7333,1233,7335,1240,7338,1243,7342,1245,7345,1245,7350,1242; PU7391,1371;PD7897,1868; PU7265,1402;PD7245,1443; PU7167,1597;PD7017,1898; PU7021,1902;PD7180,1584; PU7240,1463;PD7270,1404; PU7275,1407;PD7240,1477; PU7197,1563;PD7025,1905; PU7029,1910;PD7222,1524; PU7244,1479;PD7279,1409; PU7284,1412;PD7249,1482; PU7227,1527;PD7033,1914; PU7284,1412;PD7279,1409,7275,1407,7270,1404,7265,1402; PU7426,1334;PD7419,1355,7409,1371; PU7391,1391;PD7376,1403,7357,1412,7337,1417,7316,1418,7295,1415,7277,1408; PU7275,1407;PD7259,1396,7249,1387; PU7299,1200;PD7312,1196,7328,1195; PU7377,1208;PD7390,1217,7405,1232,7417,1249,7425,1269,7430,1290,7430,1312, 7426,1334; PU7425,1337;PD7423,1336,7417,1334,7408,1331,7395,1326,7380,1321,7363,1316, 7344,1310,7324,1304,7305,1298,7286,1292,7268,1287,7253,1283,7249,1282; PU7331,1216;PD7327,1222,7318,1237,7310,1255,7302,1274,7295,1295,7289,1316, 7285,1337,7282,1356,7281,1374,7281,1389,7283,1401,7287,1410,7292,1414; PU7283,1411;PD7302,1416,7322,1418,7341,1415,7361,1408,7378,1397,7391,1385; PU7403,1371;PD7407,1365,7417,1346,7424,1325,7426,1303,7425,1281,7419,1261, 7411,1242,7399,1225,7384,1212,7377,1208; PU3172,5687;PD3659,5606; PU2945,5799;PD2834,5902; PU2836,5906;PD2953,5797; PU2957,5799;PD2838,5910; PU2841,5914;PD2959,5802; PU2960,5805;PD2843,5918; PU2845,5923;PD2958,5813,2960,5805,2959,5802,2957,5799,2953,5797,2945,5799; PU2907,5805;PD2895,5785,2884,5764,2875,5743,2868,5721,2863,5699,2859,5677, 2858,5656,2858,5635,2860,5614,2865,5595,2871,5577,2878,5560,2888,5544, 2899,5530,2912,5517,2926,5507,2941,5498,2958,5491,2975,5487,2994,5484, 3012,5484,3032,5486,3051,5490,3071,5496,3090,5504,3109,5514,3128,5525, 3146,5539,3163,5554,3178,5571,3193,5589,3207,5608,3219,5628,3230,5649, 3231,5653; PU3247,5698;PD3251,5713,3254,5735,3256,5757,3255,5775; PU3244,5833;PD3243,5836,3235,5853,3225,5869,3214,5883,3201,5895,3187,5906, 3172,5914,3156,5921,3138,5926,3120,5928,3101,5929,3082,5927,3062,5923, 3043,5917,3040,5916; PU2984,5885;PD2968,5874,2951,5858,2940,5847; PU2913,5814;PD2907,5805; PU3186,5907;PD3174,5913,3161,5916,3147,5918,3133,5918,3117,5915,3101,5911, 3085,5905,3077,5901; PU3027,5868;PD3018,5861,3002,5846,2986,5830,2971,5812,2964,5802; PU2957,5794;PD2957,5793,2944,5774,2932,5754,2921,5734,2911,5713,2903,5692, 2897,5671,2891,5651,2888,5631,2886,5612,2886,5594,2887,5577,2890,5561, 2895,5547,2901,5534,2908,5523,2918,5513,2928,5506; PU2864,5598;PD2868,5587,2873,5577,2881,5569,2890,5561,2901,5555,2913,5551, 2927,5548,2942,5546,2958,5547,2975,5548,2992,5551,3011,5556,3029,5562, 3049,5569,3068,5578,3087,5588,3106,5599,3124,5612,3141,5624,3158,5639, 3174,5653,3188,5668; PU3217,5703;PD3225,5715,3234,5731,3241,5746,3247,5761,3250,5775,3250,5777; PU3151,5544;PD3160,5556,3165,5574,3165,5597,3162,5624,3154,5654,3143,5686, 3128,5719,3111,5752,3091,5783,3070,5810,3049,5834,3028,5853,3008,5867, 2990,5874,2975,5875,2962,5869; PU1953,2752;PD1949,2785,1941,2816,1928,2845,1912,2870,1892,2890,1870,2905, 1847,2913,1823,2915,1800,2911,1777,2900,1757,2883,1740,2861,1726,2835, 1716,2805,1711,2773,1710,2740,1714,2707,1723,2675,1735,2647,1752,2622, 1771,2602,1793,2587,1816,2578,1840,2576,1864,2581,1886,2592,1906,2608, 1924,2630,1937,2657,1947,2687,1953,2719,1953,2752; PU1946,2800;PD1941,2813,1931,2824,1918,2831,1901,2836,1882,2836,1861,2834, 1839,2828,1816,2818,1794,2806,1773,2792,1755,2776,1740,2759,1728,2741, 1720,2724,1717,2707,1718,2692; PU1747,2872;PD1738,2856,1733,2836,1731,2813,1734,2786,1740,2759,1749,2731, 1762,2703,1778,2677,1795,2654,1814,2634,1834,2618,1853,2608,1872,2602, 1889,2603,1904,2609,1916,2620; PU1826,2577;PD1842,2579,1857,2588,1872,2602,1885,2623,1895,2648,1904,2677, 1909,2708,1912,2741,1911,2774,1908,2806,1901,2836,1892,2862,1881,2884, 1867,2900,1852,2911,1837,2915; PU5055,4821;PD4821,4856; PU4824,4861;PD5061,4824; PU5064,4827;PD4826,4865; PU4829,4869;PD5065,4830; PU5066,4834;PD4831,4873; PU4833,4878;PD5063,4838,5066,4834,5065,4830,5064,4827,5061,4824,5055,4821; PU5061,4885;PD5047,4866,5041,4855; PU5027,4815;PD5024,4799,5025,4777,5031,4756,5041,4738,5054,4723,5070,4711, 5090,4704,5111,4701,5133,4702,5155,4708,5177,4718,5197,4732,5215,4749, 5229,4768,5241,4790,5249,4812,5252,4835,5251,4857,5245,4878,5235,4896, 5222,4911,5206,4923,5187,4930,5165,4933,5143,4932,5121,4926,5100,4916, 5079,4902,5061,4885; PU5223,4910;PD5223,4908,5219,4902,5213,4894,5203,4882,5191,4868,5177,4852, 5162,4834,5145,4816,5128,4797,5112,4780,5097,4764,5083,4750,5071,4739, 5062,4730,5056,4725,5053,4724; PU5209,4743;PD5200,4737,5188,4734,5174,4735,5159,4738,5143,4744,5127,4754, 5112,4765,5097,4779,5084,4794,5073,4810,5065,4824; PU5059,4841;PD5058,4842,5056,4857,5056,4871,5060,4882,5067,4891; PU5056,4879;PD5071,4894,5089,4907,5109,4917,5130,4923,5151,4924,5172,4922, 5191,4915,5209,4905,5223,4891,5235,4875,5243,4856,5246,4836,5246,4815, 5241,4794,5233,4774,5220,4755; PU3714,6030;PD3770,5720; PU3726,6277;PD3762,6458; PU3766,6458;PD3729,6270; PU3732,6268;PD3771,6458; PU3775,6458;PD3736,6268; PU3740,6270;PD3779,6459; PU3783,6454;PD3745,6277,3740,6270,3736,6268,3732,6268,3729,6270,3726,6277; PU3530,5987;PD3267,5824; PU3261,5826;PD3530,5993; PU3527,5997;PD3255,5829; PU3249,5831;PD3525,6001; PU3523,6005;PD3243,5834; PU3530,5992;PD3530,5987; PU3572,6176;PD3560,6155,3550,6132,3541,6109,3534,6087,3533,6084; PU3525,5969;PD3526,5961,3531,5944,3537,5928,3545,5914,3554,5902,3565,5892, 3577,5884,3590,5878,3598,5876; PU3653,5876;PD3669,5881,3687,5888,3704,5897,3714,5903; PU3754,5935;PD3756,5936,3772,5953,3775,5956; PU3825,6024;PD3829,6031,3841,6053,3851,6076,3860,6098,3867,6121,3873,6143, 3876,6166,3879,6187,3879,6208,3878,6228,3875,6247,3871,6264,3864,6279, 3856,6293,3847,6305,3836,6316,3829,6320; PU3781,6335;PD3777,6335; PU3721,6322;PD3714,6320,3697,6311,3680,6299,3662,6287,3645,6272,3629,6255, 3613,6237,3598,6218,3584,6198,3572,6176; PU3839,6313;PD3830,6319,3829,6319; PU3781,6324;PD3780,6324,3769,6321; PU3724,6298;PD3719,6295,3702,6283,3686,6269,3670,6253,3654,6237,3639,6218, 3624,6199,3610,6179,3597,6158,3585,6137,3574,6115,3564,6093,3555,6072, 3550,6055; PU3535,5983;PD3535,5972,3535,5955,3538,5939,3541,5925,3547,5913,3553,5903, 3562,5895; PU3558,6149;PD3558,6139,3563,6128,3574,6115,3589,6102,3609,6089,3632,6077, 3658,6066,3686,6056,3714,6048,3741,6042,3767,6039,3777,6039; PU3826,6043;PD3827,6044,3838,6050,3843,6058; PU3649,5883;PD3660,5891,3672,5901,3685,5913,3697,5927,3707,5939; PU3743,5994;PD3745,5997,3757,6017,3767,6039,3777,6060; PU3168,1538;PD3153,1562,3134,1583,3114,1601,3092,1614,3071,1623,3049,1626, 3029,1624,3010,1617,2995,1606,2982,1589,2974,1569,2970,1546,2970,1520, 2974,1494,2982,1467,2995,1441,3010,1417,3029,1396,3049,1378,3071,1365, 3093,1357,3114,1353,3135,1355,3153,1362,3168,1374,3181,1390,3189,1411, 3193,1434,3193,1459,3189,1485,3181,1512,3168,1538; PU2999,1435;PD3006,1428,3016,1423,3029,1420,3043,1421,3059,1423,3076,1429, 3094,1437,3111,1446,3126,1458,3140,1471,3152,1484,3161,1498,3167,1511, 3169,1524,3169,1535,3165,1545; PU3193,1458;PD3189,1482,3181,1506,3169,1530,3154,1552,3136,1572,3116,1588, 3094,1601,3072,1609,3051,1614,3030,1613,3012,1607,2996,1597,2983,1583, 2975,1565,2970,1545,2970,1522; PU3016,1620;PD3012,1616,3012,1607,3014,1594,3018,1576,3025,1555,3035,1532, 3046,1507,3058,1482,3071,1456,3085,1432,3099,1411,3111,1392,3123,1377, 3134,1366,3142,1360,3147,1359; PU2290,3168;PD1936,2830; PU1933,2835;PD2287,3173; PU2284,3177;PD1931,2840; PU1928,2845;PD2282,3181; PU2278,3185;PD1925,2850; PU2278,3185;PD2282,3181,2284,3177,2287,3173,2290,3168; PU2501,3293;PD2493,3321,2480,3347,2463,3370,2443,3390,2421,3404,2397,3413, 2372,3417,2348,3415,2324,3407,2303,3394,2285,3376,2270,3353,2260,3327, 2254,3300,2252,3270,2256,3241,2265,3213,2277,3186,2278,3186; PU2289,3171;PD2294,3163,2314,3144,2337,3129,2361,3120,2385,3116,2410,3119, 2433,3127,2454,3140,2473,3158,2487,3180,2498,3206,2504,3234,2505,3263, 2501,3293; PU2488,3181;PD2480,3171,2469,3166,2454,3164,2436,3165,2416,3171,2394,3180, 2372,3193,2351,3209,2330,3226,2311,3246,2295,3266,2282,3286,2272,3306, 2267,3324,2266,3339,2270,3352; PU2270,3201;PD2263,3220,2262,3241,2264,3263,2271,3285,2283,3307,2297,3326, 2316,3344,2336,3359,2358,3370,2381,3377,2404,3380,2426,3378,2446,3372, 2463,3362,2478,3349,2488,3332; PU2400,3412;PD2414,3405,2426,3393,2436,3376,2444,3354,2450,3330,2453,3302, 2453,3274,2450,3245,2444,3217,2436,3191,2426,3168,2414,3148,2401,3134, 2386,3124,2372,3120,2357,3121; PU5259,3080;PD5024,2797; PU5022,2801;PD5261,3086; PU5260,3089;PD5020,2805; PU5017,2809;PD5259,3092; PU5257,3094;PD5015,2813; PU5012,2816;PD5254,3094; PU5249,3093;PD5010,2820; PU5249,3093;PD5254,3094,5257,3094,5259,3092,5260,3089,5261,3086,5259,3080; PU5374,3127;PD5370,3148,5363,3168,5353,3186,5340,3201,5324,3214,5308,3223, 5290,3227,5272,3228,5254,3224,5237,3216,5222,3205,5209,3190,5199,3172, 5193,3153,5189,3131,5189,3110,5193,3089,5200,3069,5201,3068; PU5237,3024;PD5239,3023,5255,3015,5273,3010,5291,3010,5309,3013,5326,3021, 5341,3032,5354,3047,5363,3065,5370,3084,5374,3105,5374,3127; PU5374,3126;PD5366,3125,5345,3123,5315,3120,5280,3117,5244,3114,5215,3111, 5196,3110,5189,3110; PU5291,3010;PD5275,3010,5259,3015,5244,3023,5239,3028; PU5209,3072;PD5203,3089,5199,3111,5199,313)57$-+66-)(=8+'+77,((<1+(+7:&, 732?(3205/5<46(4<16/3351(4<24/1775(482(42&/+46/,+=0$&*<2)*+=4-(*22+, 8103)><97,?416&1981,>211&3062/4?26%;04(57,,)<1/+(6;-+)>7$#(63-+)?85Jo49'?809)7'RF+?%1)+4/1.+4&=%->)0'*1 4%9IQ*?;,,*36#;NK6*3..72DO433#3585"RG5964/;7541UU629?,4?;7;UG<5"ES8+4<PK >7UP+<34$OE>7*.)6=(/:WM)41=9.4=4"JA68+&-9= (>UN,4<73+<5;/OE:7(,30=9 YW&/0<,.&75>E^7=>#33909 UP;167,4:90>RC6055!34<6&6031 $ YV)-0=+*/0:6M^ 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P[9>8#01*(6RO'.<7,)(509IZ2=(+!=1-(4PG+/5:*&3?9PU=5?1.9246;^E070>.7176-< 3UK>))= IQ'<;*-'6;)6D@<#0 -4*>&+=#6-#8*8%-=,1++4+2,.1-6(*0++ 4>,!+00%- 96),=9*29 9+0 -4(6#*9+9-(8'5 +:*0$*5'<$);*2!"8':'.>*3%"29NL?74%73:5""[B1-2-751 ?^M/0;90+<>1$KE41 ;ZX+2> MK377=PA906%IA10+,,56.*> Z@/1017+=51/v@1707+492/i5R/66.&/>32]8B47:8)0919= PQ4417(2?3281*23:1236.3??6,2228- 463=;SR2276.89<6:SD2=20,6327,2=43,63>6,2?50,601=; WZ98 >(5/)38^X,?637*6564,?4850><%33:8!20?>*337;+20>>/$TQ'MU<_Nie dr < 2|a `q   8 8fyb| ;|g   a}    8  3  9|f 1 du     ;|fg}>   9ay bu       ?    &bl=  ir ;|a`s   >|f `q  <|_  du :k_de  bdt   ;cyct 2    3hd  |p   &    ?eb2er  &dffu&e`cu  &df ;|f|p|w &dg  dv   &ec  cv 9   8|a bq  >|` gw ; 8gy dw fg `h  9cf 2 e|&dc b| &ca  ew &Zafq     iyZp              1Za  kp        &>     &>  1Za kp      &>     &gf fw    3   ?|g &bl ihbp;|g   es9|b   dr  =|g& br   9by gp  eg |p&  >db eh     8    &  >ff eh8       & >dm ;av   :hg |w &daiu      ;  2  &da as  3      >fy Zv  &df `p    3   9   &dffp:  ?hy >c` hwcp :|aeq  >|a  c}<;gy dr  9fydq8ay Zp  &fg hu &cd 3|f |w |w &cg  i| !                 !   !                                                 , %$!                  -              '# !         !$            SAINT V7.34A PROGRAM !==================================================== !04/27/11 14:10:55 INTEGRATE /TITLE=kla0040 "kla00401.001,kla00402,kla00403,kla00404" & /ORIENTATION=kla00401.p4p /SPATIAL=$P4P /TIMEOUT=0.00 & /NFRAMES="606,606,606, 44" /EXPOSURE=0.00 /TTM=12.17 /ROLL=0.00 & /BATCH=1 /CRYSTAL=1 "./work/kla00401.raw,kla00402,kla00403,kla00404" & /SNAP=100 /RESOLUTION=0.750 /IOVSIGMA=-3.0 /VERBOSITY=1 & /POINTGROUP="2/mB" /LATTICE=0 /XSIZE=1.000 /YSIZE=1.000 /ZSIZE=0.700 & /STRONG=10.0 /LSFIT /LSFREQ=50 /K1=3 /L1=512 /GLOBAL /K2=3 /L2=0 & /NORESIZE /TPROF=0.050 /LTHR=8.00 /LRES=9999.000 /ORTUPDSCALE=1.00 & /GREFLIM=1024 /BGSIG=3.00 /ACTTHRESH=0.00 /BGCSCALE=0 /BGQSCALE=6 & /AMNAME=$NEW /MACHINE_ERROR=0.000 /ESDSCALE=1.000 /2THETA=-9999.000 & /OMEGA=-9999.000 /PHI=-9999.000 /CHI=-9999.000 /NEXP=-9999 /IAXIS=-9999 & /WIDTH=-9999.000 /OVRTIME=-9999.0000 /ALPHA12 /TWINBOXRATIO=1.800 & /VOLTARGET=1.000 /VOLANGSTROMS=1.000 /QUEUEHALF=7 /PROFXHALF=4 & /PROFYHALF=4 /PROFZHALF=4 /LORENTZ=0.0200 /LORMODEL=0.0750 /MAXSATIND=1 & /TWINSEPARATION=1.000 /TWINMINCOMVOL=0.0400 /GRLVERR=0.0250 /WTMETH=2 & /SMAP=1 Multiple runs have been specified: (current run indicated with "*") FRAME MATRIX OUTPUT #FRAMES kla00401.001 kla00401.p4p ./work/kla00401.raw 606 kla00402.001 kla00401.p4p ./work/kla00402.raw 606 *kla00403.001 kla00401.p4p ./work/kla00403.raw 606 kla00404.001 kla00401.p4p ./work/kla00404.raw 44 Current batch number is 3 kla0040 Frame queue half-size: 7 Number of frames in queue: 15 Profile X,Y,Z half-widths: 4 4 4 Number of X,Y,Z profile points: 9 9 9 CCD DETECTOR PARAMETERS ------------------ Detector type = 1 was obtained from CONFIGURE menu Multiwire reference correction will be disabled Read noise (e-): 24.04 (from CONFIGURE menu) Electrons per A/D unit: 10.70 (from CONFIGURE menu) Electrons per x-ray photon: 175.00 (from CONFIGURE menu) Base offset per exposure: 16 (from CONFIGURE menu) Per-exposure full scale: 838848 (from CONFIGURE menu) Nominal pixels per CM: 83.660 (from CONFIGURE menu) CM from face to imaging plane: 0.000 (from CONFIGURE menu) Fiducial spot spacing(CM): 0.254 (from CONFIGURE menu) Faceplate transmittance : 0.9770 (from CONFIGURE menu) Air absorption (per CM) : 0.0012 (from CONFIGURE menu) Active pixel threshold: 0.000 (from Advanced menu) Starting swing angle will be obtained from frame header Starting omega will be obtained from frame header Starting phi will be obtained from frame header Starting chi will be obtained from frame header Number of exposures summed will be obtained from frame header Scan axis will be obtained from frame header Scan width will be obtained from frame header Exposure time will be obtained from frame header Initial background ================== 04/27/11 14:10:56 Initial background range (deg) = 12.00 Number of BG pixels >= 64K: 0 Initial BG frame written to kla00403._ib Nominal time per frame (s): 30.0737 Intensity normalization in deg/min: 0.598779 Output intensities are multiplied by this value to place on scale of 1 min/deg Reading orientation and spatial calibration ========== 04/27/11 14:10:56 Reading spatial correction from kla00401.p4p Single-detector spatial correction will be used Orientation for 1 component(s) read from kla00401.p4p Detector distance of 5.013 cm was obtained from input matrix file Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file ... Input P4P data for sample 1 of 1: ... This sample is a single crystal with 3 indices (HKL) ... Component 1.1(1) (component 1 in sample 1, 1 of 1 in file) Orientation ("UB") matrix: -0.0391547 -0.0403590 -0.0000661 0.0742111 -0.0007528 0.0432597 -0.0920809 0.0151649 0.0036285 Unit Cell: A B C Alpha Beta Gamma 9.4842 23.1973 27.2110 90.050 122.154 91.129 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.551 0.165 0.059 0.163 0.539 0.155 Goniometer zeros (deg): 0.0000 0.0781 0.0000 -0.0439 Crystal translations (pixels): -0.0454 0.0999 0.0859 ... End component 1.1(1) ... End sample 1 of 1 Mean, a1, a2 wavelength (Angstroms): 0.71073 0.70930 0.71359 Nominal detector distance (cm): 5.013 X,Y beam center @swing=0 (pixels): 255.70 261.33 Input sample map: 1 Input components will be treated as follows: Component Lattice PointGroup Wanted Indices Subsystems 1.1(1) 0=P 2/m(B-unique) Y 3=HKL 1 Active pixel mask ================== 04/27/11 14:10:56 Active pixel mask written to kla00403._am Spatially corrected beam center: 255.70 261.33 Scan axis is 2 Direction cosines of rotation axis: 0.000 0.000 1.000 Starting frame angles (degrees): 332.000 332.000 90.000 54.825 Exposures per frame: 2 Fraction of I to be combined with output sigmas: 0.000 Maximum number of frames to be processed: 606 Narrow-frame algorithm will be used. Direct beam monitor will not be used. Alpha1,2 splitting will be added to box sizes Box volumes will be multiplied by exp( 0.00000 * [sin(theta)/lambda]**2) Target volume factor is 1.000 at 1.000 angstroms Lorentz cutoff for exclusion from output: 0.0200 Lorentz cutoff for exclusion from model profiles: 0.0750 LS will use individual reflection weights Initial orientation and spot-shape refinement ============== 04/27/11 14:10:56 Input X,Y,Z spot spread (deg): 1.000 1.000 0.700 Scale for orientation update length: 1.000E+00 #Frames running average for orientation update: 14 Frames between full refinements of orientation: 50 #Frames in BG running avg (correlation length): 16 Nominal frame width in degrees: -0.300 Pixel spacing (deg): 0.137 Profile X,Y,Z spacing (deg): 0.143 0.143 0.300 Profile convolver halfwidth: 1.0 1.0 2.0 Profile convolver expansion: 1.000 1.000 2.143 Rescan threshold is top of A/D conversion range Background pixels updated = 86.68% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 0 .001 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 1.00 1.00 0.70 1.000 1 .002 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 1.00 1.00 0.70 1.000 2 .003 14 0.95 -0.85 0.02 1.23 1.25 0.39 22.037 2 57 0.15 24 1.00 1.00 0.70 1.000 3 .004 23 0.35 -0.55 -0.22 0.80 0.81 0.66 119.21 6 57 0.17 22 1.00 1.00 0.70 1.000 4 .005 33 0.72 -0.67 -0.01 0.98 0.98 0.51 61.161 5 45 0.50 26 1.00 1.00 0.70 1.000 5 .006 35 0.51 -0.44 -0.10 0.91 0.88 0.34 16.309 2 60 0.35 31 1.00 1.00 0.70 1.000 6 .007 25 0.51 -0.47 -0.00 0.92 0.87 0.33 21.780 2 60 0.45 28 1.00 1.00 0.70 1.000 7 .008 32 0.43 -0.43 -0.01 0.72 0.77 0.36 13.202 2 63 0.43 27 1.00 1.00 0.70 1.000 8 .009 31 0.66 -0.60 0.06 0.90 1.03 0.38 17.485 2 48 0.45 27 1.00 1.00 0.70 1.000 9 .010 20 0.82 -0.61 -0.12 0.97 0.75 0.55 55.177 6 25 0.52 29 1.00 1.00 0.70 1.000 10 .011 24 0.70 -0.51 0.09 0.94 0.98 0.27 21.744 2 54 0.40 26 1.00 1.00 0.70 1.000 11 .012 19 0.58 -0.54 -0.00 0.84 0.85 0.29 19.197 3 58 0.47 24 1.00 1.00 0.70 1.000 12 .013 41 0.56 -0.58 -0.07 1.00 1.06 0.35 33.770 3 51 0.51 28 1.00 1.00 0.70 1.000 13 .014 31 0.59 -0.61 0.03 0.85 1.08 0.34 30.728 3 55 0.46 29 1.00 1.00 0.70 1.000 14 .015 35 0.43 -0.43 -0.02 0.82 0.79 0.38 20.458 2 66 0.40 27 1.00 1.00 0.70 1.000 15 .016 40 0.67 -0.69 -0.17 0.93 1.08 0.43 62.367 5 48 0.55 25 1.00 1.00 0.70 1.000 16 .017 24 0.61 -0.64 0.06 0.86 0.98 0.30 18.693 3 58 0.47 28 1.00 1.00 0.70 1.000 17 .018 27 0.40 -0.44 -0.23 0.71 0.82 0.53 50.600 4 56 0.53 28 1.00 1.00 0.70 1.000 18 .019 26 0.61 -0.67 -0.13 0.94 1.11 0.43 45.830 4 58 0.52 29 1.00 1.00 0.70 1.000 19 .020 24 0.43 -0.30 -0.05 0.73 0.55 0.47 21.631 3 63 0.46 27 1.00 1.00 0.70 1.000 Background pixels updated = 86.64% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 20 .021 30 0.36 -0.46 -0.29 0.81 0.96 0.72 43.977 5 47 0.52 31 1.00 1.00 0.70 1.000 21 .022 27 0.46 -0.55 -0.03 0.74 0.87 0.43 27.242 3 52 0.50 30 1.00 1.00 0.70 1.000 22 .023 36 0.31 -0.49 -0.06 0.68 0.83 0.41 27.665 3 61 0.50 27 1.00 1.00 0.70 1.000 23 .024 32 0.54 -0.64 -0.18 0.79 1.00 0.43 35.063 4 38 0.54 24 1.00 1.00 0.70 1.000 24 .025 29 0.61 -0.61 -0.18 0.83 0.93 0.46 83.923 7 34 0.54 29 1.00 1.00 0.70 1.000 25 .026 22 0.68 -0.80 0.01 0.83 0.99 0.37 44.060 4 41 0.50 26 1.00 1.00 0.70 1.000 26 .027 33 0.51 -0.48 -0.17 0.81 0.84 0.50 26.300 3 55 0.49 29 1.00 1.00 0.70 1.000 27 .028 31 0.52 -0.68 -0.13 0.82 1.05 0.48 47.599 5 45 0.52 26 1.00 1.00 0.70 1.000 28 .029 37 0.46 -0.60 -0.15 0.73 0.99 0.44 65.903 5 41 0.59 27 1.00 1.00 0.70 1.000 29 .030 21 0.24 -0.36 -0.28 0.66 0.75 0.74 38.042 4 57 0.49 31 1.00 1.00 0.70 1.000 30 .031 31 0.50 -0.48 -0.15 0.82 0.88 0.45 28.860 3 48 0.59 27 1.00 1.00 0.70 1.000 31 .032 34 0.67 -0.67 -0.02 0.93 0.96 0.35 46.999 4 38 0.49 25 1.00 1.00 0.70 1.000 32 .033 26 0.53 -0.50 -0.16 0.89 0.88 0.50 61.952 5 58 0.53 25 1.00 1.00 0.70 1.000 33 .034 31 0.54 -0.42 -0.13 0.77 0.86 0.34 23.622 3 45 0.50 26 1.00 1.00 0.70 1.000 34 .035 29 0.42 -0.45 -0.10 0.73 0.84 0.50 20.770 3 52 0.49 29 1.00 1.00 0.70 1.000 35 .036 23 0.65 -0.64 -0.05 1.00 1.06 0.27 26.957 3 39 0.48 26 1.00 1.00 0.70 1.000 36 .037 32 0.26 -0.31 -0.28 0.50 0.64 0.53 14.964 2 47 0.51 28 1.00 1.00 0.70 1.000 37 .038 24 0.46 -0.41 -0.21 0.74 0.84 0.53 40.951 4 42 0.46 26 1.00 1.00 0.70 1.000 38 .039 29 0.62 -0.56 -0.16 0.92 0.95 0.47 62.067 5 48 0.61 24 1.00 1.00 0.70 1.000 39 .040 25 0.39 -0.49 -0.20 0.80 0.98 0.75 48.328 4 40 0.58 27 1.00 1.00 0.70 1.000 Background pixels updated = 87.58% # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 40 .041 36 0.45 -0.41 -0.13 0.73 0.84 0.32 35.101 4 50 0.52 27 1.00 1.00 0.70 1.000 41 .042 39 0.55 -0.68 -0.06 0.85 1.00 0.24 29.655 3 51 0.48 28 1.00 1.00 0.70 1.000 42 .043 32 0.35 -0.36 -0.15 0.67 0.74 0.55 76.372 5 53 0.49 28 1.00 1.00 0.70 1.000 43 .044 31 0.39 -0.36 -0.15 0.66 0.75 0.56 24.747 3 55 0.50 27 1.00 1.00 0.70 1.000 44 .045 32 0.40 -0.60 -0.14 0.83 0.90 0.36 60.885 5 44 0.50 26 1.00 1.00 0.70 1.000 45 .046 20 0.28 -0.33 -0.16 0.74 0.90 0.42 26.951 3 60 0.53 27 1.00 1.00 0.70 1.000 46 .047 24 0.30 -0.45 -0.21 0.53 0.73 0.40 47.375 5 46 0.56 30 1.00 1.00 0.70 1.000 47 .048 28 0.23 -0.42 -0.34 0.54 0.78 0.53 56.670 5 46 0.59 28 1.00 1.00 0.70 1.000 48 .049 30 0.32 -0.34 -0.30 0.64 0.83 0.55 46.414 4 30 0.53 28 1.00 1.00 0.70 1.000 49 .050 27 0.50 -0.49 -0.09 0.90 0.87 0.35 23.870 3 52 0.46 23 1.00 1.00 0.70 1.000 50 .051 34 0.39 -0.54 -0.14 0.63 0.84 0.42 27.644 3 44 0.52 27 1.00 1.00 0.70 1.000 51 .052 35 0.44 -0.57 -0.16 0.84 1.03 0.41 36.252 3 57 0.46 26 1.00 1.00 0.70 1.000 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 133 InitialProfileWt = 0.377 Averaged profile Sum = 0.995845; Maximum = 0.0240403 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 2 4 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 1 0 0 0 1 2 5 8 8 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 4 3 1 0 0 0 3 7 13 14 9 4 1 0 0 0 0 0 1 0 0 0 0 0 0 2 3 4 3 1 0 0 0 2 7 13 16 11 5 2 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 1 4 8 10 8 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 4 5 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 2 2 2 1 0 0 0 0 0 2 4 4 2 1 0 0 0 0 2 4 4 2 1 1 0 0 1 5 10 10 7 3 1 0 0 2 8 17 19 12 5 2 1 0 1 6 16 21 14 6 3 1 0 1 8 18 24 19 10 4 1 0 2 14 36 49 36 16 6 2 0 2 12 37 61 46 18 6 2 0 1 8 23 37 34 20 8 2 0 2 15 45 75 63 31 11 3 0 2 15 52100 86 36 11 3 0 1 6 18 34 36 24 10 3 0 2 10 31 60 61 35 14 4 1 1 10 36 81 83 41 14 4 0 1 4 10 19 23 17 8 2 0 1 5 15 29 34 24 11 3 0 1 5 15 34 40 25 10 3 0 0 1 4 8 10 8 4 1 0 0 2 5 11 14 10 5 2 0 0 2 5 10 13 10 5 2 0 0 0 1 2 3 2 1 0 0 0 0 2 3 4 3 2 0 0 0 1 2 3 4 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 1 2 3 2 1 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 8 13 10 5 2 1 0 0 1 2 4 4 2 1 0 0 0 0 0 0 1 0 0 0 0 1 6 21 42 35 14 4 1 0 0 1 6 15 15 7 2 1 0 0 0 1 2 3 2 1 0 0 1 9 35 81 76 31 8 2 0 1 3 13 36 40 18 4 1 0 0 0 2 7 10 5 1 0 0 1 6 29 78 87 41 10 3 0 0 2 13 45 57 28 6 1 0 0 0 3 11 18 9 2 0 0 0 3 12 32 41 24 8 2 0 0 1 6 21 31 18 5 1 0 0 0 2 7 11 7 2 0 0 0 1 3 8 10 7 4 1 1 0 0 1 5 7 5 2 1 0 0 0 1 2 3 2 1 0 0 0 1 1 2 2 2 1 1 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (133 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 133 0 133 7.6487 1.0093 5.326 41.228 A B C Alpha Beta Gamma Vol 9.4634 23.2160 27.1805 90.000 121.126 90.000 5111.90 0.0077 0.0193 0.0379 0.000 0.033 0.000 15.84 Corrected for goodness of fit: 0.0125 0.0311 0.0610 0.000 0.054 0.000 25.52 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.839 56.020 -116.386 Goniometer zeros (deg): 0.0000 0.2620 0.0000 -0.1169 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.7871 -0.1040 0.0622 0.5368 0.5229 0.2819 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 4.14726e+04 9.73540e+02 1.61 3 0 Repeat orientation and spot-shape refinement 0.26 0.38 20.240 4 50 0.63 32 0.87 0.63 0.64 1.000 Background pixels updated = 85.78% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 440 .441 30 0.18 -0.10 -0.20 0.51 0.27 0.35 12.817 3 63 0.58 31 0.87 0.63 0.64 1.000 441 .442 38 0.12 -0.04 -0.19 0.59 0.31 0.36 14.820 3 61 0.54 27 0.87 0.63 0.65 1.000 442 .443 22 0.33 0.12 -0.21 0.54 0.42 0.37 49.745 6 59 0.62 27 0.87 0.63 0.65 1.000 443 .444 36 0.26 0.09 -0.23 0.58 0.43 0.43 26.288 5 42 0.69 28 0.87 0.63 0.65 1.000 444 .445 27 0.18 0.06 -0.23 0.45 0.38 0.42 42.944 6 44 0.67 26 0.87 0.63 0.65 1.000 445 .446 35 0.18 0.06 -0.14 0.49 0.36 0.49 18.679 3 54 0.61 29 0.87 0.63 0.64 1.000 446 .447 28 0.21 0.11 -0.17 0.52 0.41 0.41 38.391 5 57 0.55 26 0.87 0.63 0.65 1.000 447 .448 30 0.13 -0.08 -0.08 0.41 0.35 0.30 9.6501 2 63 0.56 25 0.87 0.63 0.66 1.000 448 .449 23 0.04 -0.01 -0.19 0.48 0.34 0.40 22.834 4 48 0.59 27 0.87 0.63 0.66 1.000 449 .450 33 0.23 -0.01 -0.22 0.59 0.34 0.36 18.860 3 48 0.63 26 0.87 0.63 0.66 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.6329 1.0333 5.337 40.231 A B C Alpha Beta Gamma Vol 9.4814 23.0901 27.2208 90.000 121.581 90.000 5076.77 0.0021 0.0060 0.0073 0.000 0.007 0.000 3.74 Corrected for goodness of fit: 0.0059 0.0165 0.0201 0.000 0.020 0.000 10.33 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.440 55.872 -116.334 Goniometer zeros (deg): 0.0000 0.0451 0.0000 -0.1901 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.4778 -0.7013 0.0543 0.0818 0.6577 0.1323 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.06961e+04 9.36134e+03 2.77 8 0 Background pixels updated = 85.28% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 450 .451 24 0.26 0.02 -0.35 0.42 0.35 0.53 21.027 4 38 0.69 25 0.87 0.63 0.66 1.000 451 .452 36 0.26 0.08 -0.21 0.47 0.45 0.53 46.338 6 50 0.58 31 0.87 0.63 0.66 1.000 452 .453 30 0.18 0.02 -0.09 0.49 0.29 0.39 12.364 3 57 0.61 31 0.87 0.63 0.66 1.000 453 .454 28 0.05 -0.03 -0.19 0.45 0.30 0.36 13.823 3 46 0.62 24 0.87 0.63 0.67 1.000 454 .455 30 0.18 0.11 -0.11 0.38 0.38 0.50 14.816 3 60 0.59 28 0.87 0.63 0.67 1.000 455 .456 35 0.16 0.07 -0.16 0.42 0.37 0.37 16.528 4 34 0.67 28 0.87 0.63 0.67 1.000 456 .457 27 0.11 0.06 -0.25 0.43 0.36 0.50 28.118 4 56 0.56 25 0.87 0.63 0.68 1.000 457 .458 23 0.39 0.03 -0.25 0.60 0.30 0.46 25.315 4 48 0.64 28 0.87 0.63 0.68 1.000 458 .459 25 0.11 0.11 -0.20 0.47 0.35 0.37 21.803 3 68 0.53 26 0.87 0.63 0.68 1.000 459 .460 34 0.08 0.03 -0.12 0.50 0.27 0.37 11.927 3 59 0.57 25 0.87 0.63 0.69 1.000 Background pixels updated = 86.61% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 460 .461 34 0.15 0.09 -0.27 0.39 0.36 0.42 12.936 3 50 0.65 28 0.87 0.63 0.69 1.000 461 .462 29 0.27 0.03 -0.14 0.52 0.36 0.31 14.966 2 55 0.56 29 0.87 0.63 0.69 1.000 462 .463 23 0.28 0.09 -0.07 0.46 0.30 0.28 20.876 4 48 0.58 34 0.87 0.63 0.69 1.000 463 .464 22 0.13 0.06 -0.18 0.35 0.33 0.47 41.120 5 59 0.57 26 0.87 0.63 0.70 1.000 464 .465 36 0.10 0.07 -0.15 0.42 0.33 0.40 15.355 3 58 0.54 26 0.87 0.63 0.70 1.000 465 .466 35 0.19 0.03 -0.23 0.57 0.43 0.41 15.828 3 46 0.61 31 0.87 0.63 0.70 1.000 466 .467 29 0.17 0.08 -0.22 0.57 0.31 0.39 14.824 4 52 0.63 30 0.87 0.63 0.70 1.000 467 .468 33 0.34 0.02 -0.19 0.52 0.36 0.42 30.044 4 42 0.65 26 0.87 0.63 0.70 1.000 468 .469 28 0.16 0.07 -0.29 0.46 0.34 0.43 17.534 4 43 0.59 32 0.87 0.64 0.70 1.000 469 .470 17 0.31 0.02 -0.04 0.48 0.48 0.27 8.6428 2 59 0.56 26 0.87 0.64 0.70 1.000 470 .471 34 0.18 0.06 -0.30 0.40 0.34 0.50 16.763 4 53 0.60 30 0.87 0.64 0.70 1.000 471 .472 30 0.20 0.02 -0.07 0.46 0.38 0.28 10.261 3 53 0.58 31 0.87 0.64 0.70 1.000 472 .473 20 0.14 -0.06 -0.37 0.44 0.36 0.55 23.266 4 35 0.66 23 0.87 0.64 0.70 1.000 473 .474 37 0.16 -0.00 -0.21 0.37 0.31 0.38 20.701 4 41 0.66 29 0.87 0.64 0.69 1.000 474 .475 36 0.17 0.07 -0.26 0.40 0.27 0.43 21.173 4 39 0.64 26 0.87 0.64 0.69 1.000 475 .476 28 0.35 0.09 -0.21 0.75 0.34 0.39 10.055 3 57 0.52 28 0.87 0.64 0.69 1.000 476 .477 26 0.09 0.01 -0.20 0.54 0.32 0.35 17.340 3 38 0.63 26 0.87 0.64 0.69 1.000 477 .478 24 0.23 0.04 -0.20 0.48 0.32 0.37 10.597 3 33 0.64 27 0.87 0.64 0.69 1.000 478 .479 40 0.19 0.11 -0.27 0.39 0.31 0.44 25.597 5 40 0.67 30 0.87 0.64 0.69 1.000 479 .480 27 0.05 0.11 -0.31 0.44 0.28 0.48 25.958 6 48 0.64 26 0.87 0.64 0.69 1.000 Background pixels updated = 86.44% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 480 .481 27 0.22 -0.00 -0.08 0.38 0.37 0.26 6.2286 2 67 0.52 25 0.87 0.64 0.69 1.000 481 .482 24 0.18 0.12 -0.20 0.55 0.46 0.44 25.661 4 54 0.58 24 0.87 0.64 0.69 1.000 482 .483 35 0.24 0.07 -0.22 0.47 0.34 0.35 23.903 5 40 0.60 29 0.87 0.64 0.69 1.000 483 .484 32 0.16 0.09 -0.13 0.54 0.50 0.40 39.918 4 59 0.53 28 0.87 0.64 0.69 1.000 484 .485 25 0.19 0.11 -0.25 0.32 0.33 0.48 59.401 7 36 0.68 27 0.87 0.64 0.69 1.000 485 .486 37 0.15 0.05 -0.16 0.39 0.32 0.37 32.626 4 57 0.55 29 0.87 0.64 0.70 1.000 486 .487 31 0.11 0.02 -0.18 0.43 0.35 0.41 49.300 4 52 0.57 26 0.87 0.65 0.70 1.000 487 .488 27 0.11 -0.09 -0.01 0.43 0.57 0.40 13.954 3 63 0.52 26 0.87 0.64 0.70 1.000 488 .489 21 0.12 0.12 -0.17 0.34 0.31 0.34 34.863 6 24 0.69 30 0.87 0.65 0.70 1.000 489 .490 37 0.25 0.08 -0.18 0.47 0.30 0.38 27.107 5 30 0.67 31 0.86 0.64 0.70 1.000 490 .491 32 0.17 0.04 -0.19 0.54 0.36 0.38 18.457 3 53 0.52 27 0.86 0.64 0.70 1.000 491 .492 31 0.14 0.05 -0.30 0.36 0.35 0.49 13.518 3 42 0.64 25 0.86 0.64 0.70 1.000 492 .493 24 0.17 0.08 -0.24 0.47 0.28 0.47 23.887 5 33 0.64 28 0.86 0.64 0.70 1.000 493 .494 36 0.29 -0.00 -0.23 0.46 0.35 0.40 20.083 4 42 0.65 27 0.86 0.64 0.69 1.000 494 .495 24 0.13 0.23 -0.20 0.39 0.40 0.44 19.871 4 33 0.63 27 0.86 0.64 0.69 1.000 495 .496 31 0.18 0.06 -0.26 0.43 0.33 0.45 14.868 3 48 0.57 26 0.86 0.64 0.68 1.000 496 .497 35 0.25 0.13 -0.17 0.48 0.28 0.40 25.515 4 37 0.65 26 0.86 0.64 0.68 1.000 497 .498 26 -0.01 0.05 -0.19 0.29 0.31 0.39 59.843 6 58 0.53 27 0.86 0.64 0.68 1.000 498 .499 24 0.15 0.12 -0.19 0.37 0.37 0.35 19.974 3 42 0.65 25 0.85 0.64 0.67 1.000 499 .500 31 0.12 0.05 -0.16 0.36 0.35 0.39 15.730 3 55 0.57 28 0.85 0.64 0.67 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (417 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 417 0 417 7.6282 0.9545 5.340 43.714 A B C Alpha Beta Gamma Vol 9.4819 23.0727 27.2114 90.000 121.491 90.000 5076.37 0.0026 0.0066 0.0085 0.000 0.008 0.000 4.35 Corrected for goodness of fit: 0.0073 0.0187 0.0241 0.000 0.023 0.000 12.36 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.525 56.038 -116.298 Goniometer zeros (deg): 0.0000 0.0439 0.0000 -0.2032 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.3887 -0.5427 0.0518 0.0057 0.6538 0.0787 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.09730e+04 9.82285e+03 2.84 3 0 BG snapshot written to ./work/bgsnap03.004 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1434 InitialProfileWt = 0.333 Averaged profile Sum = 0.998756; Maximum = 0.0340573 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 1 4 8 9 6 3 1 0 0 0 0 0 1 0 0 0 0 0 0 1 3 4 3 1 0 0 0 1 5 11 12 8 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 1 4 8 9 6 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 2 3 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 2 3 3 2 1 0 0 0 0 2 3 3 2 1 0 0 0 1 4 7 8 6 3 1 0 0 2 6 11 13 9 4 1 0 0 2 5 11 13 9 4 1 0 0 3 9 19 22 14 6 2 0 0 4 14 33 40 24 9 2 0 0 4 14 38 50 29 9 3 0 0 3 13 29 33 20 8 2 0 1 5 22 56 69 38 12 3 1 1 5 23 71100 55 14 3 0 0 3 9 20 24 15 6 2 0 0 4 17 41 50 28 10 2 0 0 4 19 54 73 42 12 3 0 0 1 4 8 9 6 3 1 0 0 2 7 14 16 10 4 1 0 0 2 8 17 21 13 5 1 0 0 1 1 2 2 2 1 0 0 0 1 2 3 4 3 1 0 0 0 1 2 4 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 2 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 7 9 7 3 1 0 0 0 1 3 4 3 1 1 0 0 0 0 0 1 1 0 0 0 0 2 9 27 39 24 8 2 0 0 1 3 11 18 12 4 1 0 0 0 0 2 3 3 1 0 0 0 3 15 55 88 52 13 3 0 0 1 6 24 43 28 7 1 0 0 0 1 4 10 7 2 0 0 0 3 13 43 68 41 11 2 0 0 1 5 20 35 23 6 1 0 0 0 1 4 8 6 2 0 0 0 1 5 13 19 12 5 1 0 0 1 2 6 10 7 3 1 0 0 0 0 1 2 2 1 0 0 0 1 1 3 3 3 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 85.87% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 500 .501 29 0.17 0.15 -0.22 0.44 0.40 0.42 15.668 3 52 0.62 27 0.85 0.64 0.67 1.000 501 .502 27 0.13 0.22 -0.26 0.42 0.43 0.52 34.359 6 48 0.64 23 0.85 0.64 0.67 1.000 502 .503 27 0.09 0.05 -0.35 0.39 0.28 0.53 54.197 7 44 0.62 29 0.85 0.64 0.67 1.000 503 .504 29 0.02 0.13 -0.14 0.38 0.42 0.34 8.0796 2 48 0.60 29 0.85 0.64 0.67 1.000 504 .505 38 -0.02 0.08 -0.37 0.42 0.38 0.50 20.464 5 29 0.69 33 0.85 0.64 0.67 1.000 505 .506 29 0.18 0.10 -0.20 0.42 0.37 0.36 19.857 4 34 0.68 27 0.85 0.64 0.67 1.000 506 .507 29 0.11 0.05 -0.25 0.42 0.34 0.41 13.240 3 52 0.63 28 0.85 0.64 0.67 1.000 507 .508 33 -0.04 0.07 -0.34 0.35 0.35 0.47 35.766 6 33 0.70 31 0.85 0.64 0.67 1.000 508 .509 33 -0.08 0.27 -0.39 0.49 0.56 0.58 39.092 6 30 0.70 31 0.85 0.64 0.66 1.000 509 .510 31 0.13 0.20 -0.20 0.45 0.36 0.44 24.440 4 45 0.69 27 0.85 0.64 0.66 1.000 510 .511 20 -0.04 -0.06 -0.20 0.49 0.37 0.25 11.178 2 55 0.57 26 0.85 0.64 0.66 1.000 511 .512 33 0.11 0.02 -0.17 0.51 0.33 0.38 23.969 3 55 0.63 24 0.84 0.64 0.66 1.000 512 .513 27 0.01 0.19 -0.18 0.37 0.34 0.31 11.041 3 33 0.69 28 0.84 0.64 0.66 1.000 513 .514 36 -0.03 0.03 -0.24 0.51 0.39 0.50 22.885 4 47 0.61 24 0.84 0.64 0.66 1.000 514 .515 24 0.14 0.01 -0.26 0.46 0.53 0.46 16.710 4 42 0.63 26 0.84 0.64 0.66 1.000 515 .516 28 0.12 0.13 -0.19 0.51 0.40 0.38 19.088 3 61 0.62 26 0.84 0.64 0.66 1.000 516 .517 30 0.09 0.07 -0.23 0.43 0.42 0.38 38.713 5 37 0.70 28 0.84 0.64 0.66 1.000 517 .518 31 0.11 0.07 -0.11 0.32 0.36 0.30 10.764 2 52 0.53 26 0.84 0.64 0.66 1.000 518 .519 31 -0.02 0.19 -0.26 0.57 0.37 0.45 40.610 5 52 0.63 25 0.83 0.64 0.66 1.000 519 .520 33 0.08 0.04 -0.17 0.38 0.42 0.39 12.628 3 45 0.65 25 0.83 0.64 0.66 1.000 Background pixels updated = 86.41% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 520 .521 21 0.11 0.34 -0.30 0.65 0.82 0.43 55.759 8 33 0.72 27 0.83 0.64 0.66 1.000 521 .522 30 0.02 -0.08 -0.16 0.49 0.32 0.31 19.312 3 63 0.52 26 0.83 0.64 0.66 1.000 522 .523 24 0.00 0.11 -0.23 0.58 0.43 0.46 33.811 5 38 0.65 30 0.83 0.64 0.65 1.000 523 .524 37 -0.02 0.19 -0.28 0.43 0.44 0.42 33.700 5 27 0.75 29 0.83 0.64 0.65 1.000 524 .525 34 0.07 0.10 -0.21 0.28 0.41 0.39 24.193 4 38 0.71 28 0.83 0.64 0.65 1.000 525 .526 28 0.07 0.08 -0.21 0.39 0.32 0.35 14.219 3 46 0.62 28 0.83 0.64 0.65 1.000 526 .527 25 -0.01 0.21 -0.22 0.36 0.43 0.43 39.722 5 52 0.65 25 0.83 0.64 0.65 1.000 527 .528 30 -0.07 0.12 -0.22 0.44 0.37 0.40 25.161 5 23 0.63 27 0.82 0.64 0.64 1.000 528 .529 29 0.18 0.11 -0.17 0.44 0.38 0.38 18.919 4 52 0.62 27 0.82 0.64 0.64 1.000 529 .530 32 0.13 0.06 -0.28 0.45 0.36 0.45 27.738 5 22 0.70 28 0.82 0.64 0.64 1.000 530 .531 29 -0.08 0.15 -0.22 0.35 0.36 0.40 21.988 4 52 0.60 28 0.82 0.64 0.64 1.000 531 .532 36 0.09 0.10 -0.16 0.40 0.33 0.39 29.511 6 47 0.61 28 0.82 0.64 0.63 1.000 532 .533 26 -0.04 0.14 -0.22 0.29 0.28 0.39 15.680 3 42 0.62 28 0.82 0.64 0.63 1.000 533 .534 16 0.09 0.09 -0.18 0.39 0.44 0.34 14.605 4 44 0.67 30 0.82 0.64 0.63 1.000 534 .535 33 -0.01 0.19 -0.37 0.28 0.38 0.48 45.380 7 21 0.78 27 0.82 0.64 0.63 1.000 535 .536 29 0.04 0.17 -0.08 0.32 0.39 0.26 8.0566 2 52 0.61 26 0.82 0.64 0.63 1.000 536 .537 33 0.02 (=8!7:&%?#ki05"03>-3*<Eokpzim7cxoe}.`qi|shv8v|gwu<#246>?8".#8&%&)-8:69urg1:!2=)"/1)Tarll#wjka8J|us~wea:0 0xa0 :# .> #: &, :X6;>+++e: txf"{d:9(.z(qls:,-If{9<4*z1r~`2$|v'gu ! /dO ws*~ Q|g 0.221:%;HY",zg6'-736u"=:l`j }uwponqr6g$9Syi(9 .EmZw2%c4an#we1E? 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>\i`muc3dRmel5tvghxlt&ury{|)(.75-5 1..757 0.905 0.68 .13-.13-.10 .51 .50 .43 69.122 782 291 731 653 0.0 96.263 13.42 2.03 0.414 0.127 6.2 0.601 0.892 0.46 .11-.10-.09 .50 .50 .52 138.244 350 126 338 298 0.0 189.266 20.82 2.11 0.387 0.250 8.6 0.452 0.774 1.22 .10-.03-.13 .48 .43 .56 276.487 129 64 125 112 0.0 355.335 32.66 2.32 0.364 0.270 12.4 0.439 0.782 0.66 .05 .00-.09 .40 .36 .66 552.975 36 8 35 27 0.0 725.875 53.81 2.58 0.383 0.244 20.4 0.355 0.805 0.59 .04 .22-.21 .35 .29 .74 1105.950 8 0 8 7 0.0 1521.737 83.96 2.80 0.372 0.305 30.1 0.000 0.000 0.00-.02 .24-.39 .36 .29 .62 2211.900 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 7414 2285 6073 4617100.0 0.6600754 0.37 1.66 4.473 -5.185 4.8 8.555 7.992 0.91 .01-.03-.01 .49 .43 .28 1.589 2563 754 2445 1512 44.8 5.206 2.07 1.70 1.401 -0.593 4.0 0.000 2.814 0.00 .06-.12-.00 .47 .44 .28 2.524 3035 866 2849 1750 0.0 11.757 3.24 1.71 0.751 -0.161 3.4 2.175 1.484 0.25 .11-.16-.01 .49 .48 .27 4.010 1945 563 1840 1310 0.0 25.471 5.03 1.80 0.633 -0.076 4.5 0.624 1.294 0.75 .15-.18-.04 .52 .52 .33 6.370 1064 371 1001 861 0.0 45.815 8.16 1.93 0.529 -0.011 5.1 0.637 1.088 0.48 .12-.14-.09 .48 .50 .43 10.119 923 337 855 793 0.0 80.567 12.72 2.00 0.455 0.095 6.7 1.272 0.891 0.61 .11-.11-.08 .45 .47 .50 16.076 452 183 418 405 0.0 154.281 20.06 2.11 0.419 0.206 8.6 0.417 0.889 0.00 .09-.04-.11 .43 .38 .58 25.540 174 64 164 155 0.0 272.942 31.60 2.19 0.371 0.228 12.2 0.453 0.753 0.70 .04 .10-.15 .34 .31 .64 40.574 47 20 44 40 0.0 474.177 50.28 2.60 0.354 0.252 17.8 0.556 0.782 0.67-.01 .22-.16 .25 .31 .85 64.459 23 5 20 16 0.0 1041.880 79.21 2.74 0.384 0.226 29.8 0.355 0.711 0.59 .01 .21-.19 .26 .25 .69 102.403 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 280 134 145 280 29.3 29.141 7.55 1.81 0.017 0.000 0.1 0.067 0.038 1.22 .06-.15 .01 .48 .48 .40 0.030 256 115 145 256 33.2 33.919 8.72 1.79 0.043 0.005 0.2 0.000 0.089 0.00 .11-.13-.10 .49 .45 .34 0.060 238 104 162 238 34.9 25.899 7.38 1.81 0.073 0.006 0.4 0.000 0.151 0.00 .09-.13 .01 .49 .48 .34 0.090 273 138 234 273 32.2 31.564 8.11 1.81 0.104 0.030 0.6 0.059 0.212 0.00 .10-.19-.01 .51 .49 .37 0.120 293 143 293 293 33.4 28.389 7.69 1.77 0.133 0.072 0.7 0.000 0.269 0.00 .11-.18-.00 .48 .52 .33 0.150 327 137 327 327 31.8 27.597 7.25 1.83 0.163 0.054 0.8 0.000 0.329 0.00 .12-.14-.02 .52 .47 .37 0.180 280 142 280 280 38.6 36.500 9.66 1.77 0.196 0.125 1.0 0.268 0.386 0.56 .13-.17-.01 .50 .46 .34 0.210 289 146 289 289 33.2 26.048 7.20 1.83 0.224 0.066 1.1 0.000 0.451 0.00 .13-.17 .04 .50 .47 .36 0.240 323 131 323 323 34.1 35.552 8.91 1.81 0.255 0.207 1.4 0.355 0.461 0.59 .12-.19-.03 .52 .52 .36 0.270 297 135 297 297 29.6 38.586 9.35 1.85 0.285 0.227 1.8 0.392 0.549 0.64 .11-.21 .02 .45 .51 .39 0.300 329 145 328 329 29.2 46.834 11.35 1.83 0.315 0.207 2.2 0.477 0.621 0.67 .11-.16-.05 .50 .47 .38 0.330 385 177 385 385 22.3 46.529 10.25 1.84 0.347 0.297 2.4 0.000 0.691 0.00 .14-.19 .02 .51 .47 .38 0.360 361 172 361 361 22.4 47.070 10.71 1.82 0.374 0.334 2.6 0.490 0.744 0.50 .09-.19-.02 .51 .52 .38 0.390 432 204 432 432 21.3 40.624 8.96 1.83 0.405 0.361 2.6 0.407 0.808 0.27 .17-.26-.01 .52 .50 .38 0.420 510 237 510 510 18.2 43.710 9.24 1.85 0.436 0.411 2.9 0.337 0.870 0.00 .15-.26 .01 .53 .52 .38 0.450 600 264 600 600 17.2 59.787 11.56 1.87 0.466 0.437 3.7 0.000 0.930 0.00 .14-.25-.01 .55 .55 .38 0.480 716 328 716 716 11.2 73.643 12.77 1.90 0.494 0.480 4.8 0.000 0.988 0.00 .14-.25-.03 .55 .54 .41 0.510 276 130 276 276 33.0 14.159 4.11 1.73 0.522 0.198 1.8 0.803 1.044 0.75 .13-.28 .04 .53 .57 .32 0.540 169 93 169 169 49.7 8.334 3.13 1.75 0.555 -0.039 1.4 0.401 1.111 0.00 .09-.23 .05 .47 .50 .29 0.570 4825 2373 4157 4825 73.4 5.942 2.83 1.79 2.664 -2.775 8.7 1.624 5.394 0.74 .04-.06-.02 .45 .44 .31 0.600 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 4276 2118 4271 4276 69.9 7.138 3.27 1.81 2.520 -2.715 9.8 1.856 4.941 0.74 .03-.06-.02 .45 .44 .32 -0.460 94 41 94 94 61.7 8.553 3.33 1.81 0.439 -0.464 1.1 0.000 0.877 0.00 .05-.09 .01 .45 .41 .30 -0.420 86 33 86 86 54.7 13.622 4.92 1.78 0.396 -0.426 1.3 0.000 0.791 0.00 .11-.14-.01 .47 .44 .33 -0.380 88 44 88 88 42.0 20.079 6.19 1.84 0.359 -0.367 1.4 0.000 0.718 0.00 .05-.16-.02 .47 .50 .34 -0.340 107 45 107 107 54.2 26.145 8.81 1.74 0.316 -0.323 1.4 0.000 0.649 0.00 .06-.13-.01 .52 .50 .30 -0.300 103 50 103 103 44.7 13.634 4.70 1.82 0.278 -0.285 0.9 0.000 0.554 0.00 .01-.22 .06 .47 .57 .32 -0.260 142 66 142 142 42.3 19.474 5.91 1.82 0.236 -0.240 1.0 0.000 0.467 0.00 .06-.14 .02 .47 .43 .37 -0.220 136 66 136 136 47.8 18.907 5.70 1.77 0.199 -0.203 0.8 0.000 0.398 0.00 .12-.12-.04 .51 .44 .36 -0.180 152 66 152 152 34.9 22.651 6.47 1.80 0.162 -0.165 0.7 0.000 0.319 0.00 .03-.12-.08 .47 .48 .38 -0.140 156 67 156 156 40.4 23.793 6.94 1.77 0.120 -0.121 0.6 0.000 0.239 0.00 .05-.10-.00 .51 .42 .33 -0.100 132 60 132 132 38.6 26.247 7.51 1.83 0.077 -0.078 0.4 0.000 0.160 0.00 .14-.12 .02 .50 .47 .37 -0.060 175 66 175 175 32.6 31.554 8.00 1.80 0.038 -0.038 0.2 0.067 0.082 1.22 .12-.08-.08 .47 .44 .37 -0.020 169 79 87 169 32.0 28.547 7.67 1.81 0.011 0.000 0.1 0.000 0.023 0.00 .07-.15 .00 .51 .47 .38 0.020 192 104 192 192 29.2 33.835 8.59 1.79 0.039 0.039 0.2 0.000 0.074 0.00 .06-.19-.06 .47 .48 .36 0.060 189 82 189 189 29.1 33.840 8.68 1.82 0.083 0.083 0.5 0.059 0.165 0.00 .07-.16-.01 .50 .51 .37 0.100 240 127 240 240 29.2 29.906 7.81 1.78 0.121 0.122 0.7 0.000 0.245 0.00 .13-.22-.00 .48 .51 .34 0.140 262 120 262 262 30.9 30.270 7.63 1.83 0.158 0.159 0.9 0.000 0.313 0.00 .19-.19 .02 .53 .51 .34 0.180 238 121 238 238 29.8 44.223 10.99 1.78 0.201 0.201 1.2 0.268 0.401 0.56 .15-.19 .02 .50 .47 .33 0.220 271 127 271 271 31.4 36.469 8.85 1.84 0.245 0.245 1.4 0.355 0.443 0.59 .13-.20 .00 .50 .49 .36 0.260 299 124 299 299 25.1 45.292 10.22 1.84 0.280 0.281 1.9 0.392 0.546 0.64 .16-.21-.01 .49 .52 .40 0.300 341 155 340 341 20.2 50.386 11.10 1.85 0.321 0.321 2.5 0.477 0.634 0.67 .12-.18-.02 .49 .46 .38 0.340 427 189 427 427 16.6 55.878 11.48 1.84 0.360 0.360 2.8 0.497 0.713 0.53 .15-.19-.01 .50 .50 .41 0.380 458 232 458 458 15.9 46.040 9.66 1.82 0.401 0.401 2.8 0.410 0.802 0.27 .15-.28-.01 .53 .51 .39 0.420 592 275 592 592 12.3 52.829 10.28 1.86 0.442 0.442 3.4 0.337 0.883 0.00 .16-.27 .00 .54 .53 .39 0.460 2134 991 2134 2134 41.0 38.555 9.62 1.78 0.495 0.495 2.8 0.450 0.989 0.00 .11-.21-.00 .54 .52 .35 0.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4555 2228 2546 4555 67.3 7.240 2.85 1.73 0.160 0.036 0.5 0.067 0.337 1.22 .06-.13-.00 .49 .47 .29 1.000 2339 1102 1840 2339 33.1 14.756 4.34 1.74 0.330 0.144 1.4 0.945 0.708 0.64 .13-.22 .01 .52 .52 .31 2.000 1047 486 968 1047 26.7 25.854 6.21 1.83 0.391 0.164 2.5 0.370 0.876 0.66 .13-.20-.01 .54 .52 .34 3.000 629 276 607 629 33.4 31.810 7.63 1.89 0.448 0.139 3.4 0.447 0.917 0.27 .11-.19-.03 .49 .49 .39 4.000 532 256 514 532 27.4 42.837 9.73 1.89 0.457 0.187 4.5 0.243 1.005 0.61 .09-.15-.05 .46 .50 .41 5.000 365 170 359 365 28.2 57.824 11.92 1.95 0.459 0.201 5.5 0.000 0.951 0.00 .11-.14-.04 .45 .49 .45 6.000 274 119 272 274 26.3 66.991 13.33 1.93 0.485 0.231 6.5 0.401 0.998 0.00 .09-.09-.06 .46 .41 .43 7.000 231 107 227 231 28.1 77.018 15.67 1.97 0.477 0.164 7.5 0.000 1.052 0.00 .09-.14-.04 .49 .46 .43 8.000 189 87 187 189 28.0 74.878 15.65 2.02 0.543 0.168 8.5 0.380 1.045 0.64 .05-.02-.08 .42 .43 .48 9.000 159 74 158 159 34.6 73.740 15.38 1.99 0.615 0.079 9.5 0.000 1.173 0.00 .11-.09-.01 .46 .40 .46 10.000 110 53 109 110 34.5 65.568 15.27 1.96 0.682 0.059 10.5 3.446 1.413 0.00 .07-.03-.04 .40 .39 .41 11.000 102 57 101 102 35.3 86.135 19.01 1.99 0.603 0.160 11.5 0.576 1.239 0.00 .02-.08-.06 .42 .41 .41 12.000 81 35 81 81 38.3 75.821 17.67 1.96 0.700 0.037 12.5 0.000 1.560 0.00 .06 .02-.15 .35 .34 .46 13.000 80 44 80 80 32.5 97.935 22.16 1.99 0.603 0.138 13.5 0.000 1.359 0.00 .01-.09 .08 .34 .42 .45 14.000 59 32 59 59 35.6 91.757 20.67 1.99 0.698 -0.016 14.4 0.000 1.521 0.00 .15-.06-.08 .38 .29 .43 15.000 58 26 58 58 39.7 61.783 19.17 1.94 0.809 -0.285 15.4 0.000 1.655 0.00 .14 .05-.02 .68 .63 .47 16.000 47 22 46 47 34.0 93.266 21.92 2.02 0.751 -0.117 16.4 0.477 1.324 0.67 .11-.11-.14 .40 .43 .60 17.000 38 18 38 38 42.1 126.696 33.03 2.05 0.528 0.111 17.5 0.397 1.094 0.59 .06 .06-.21 .35 .42 .46 18.000 30 16 30 30 46.7 97.176 30.18 1.99 0.611 -0.059 18.5 0.000 4.496 0.00-.06-.02-.02 .48 .39 .34 19.000 40 15 40 40 35.0 33.643 12.08 1.90 1.609 -1.007 19.5 0.000 6.106 0.00 .06-.02-.03 .42 .48 .41 20.000 47 26 47 47 34.0 75.129 22.18 2.02 0.923 -0.284 20.5 0.000 2.801 0.00 .02-.03-.11 .30 .41 .43 21.000 24 9 24 24 45.8 102.470 31.12 2.07 0.686 -0.280 21.4 0.000 1.180 0.00-.06 .02-.13 .33 .35 .59 22.000 16 4 16 16 31.2 48.937 13.72 2.01 1.642 -1.166 22.5 0.000 8.928 0.00-.02 .05-.22 .29 .36 .55 23.000 22 9 22 22 36.4 68.803 24.62 1.91 0.955 -0.152 23.5 0.000 1.591 0.00-.06-.01 .08 .40 .37 .46 24.000 385 177 368 385 50.1 55.042 22.49 2.07 2.068 -1.417 61.5 2.092 4.494 0.72 .06-.02-.01 .36 .39 .41 25.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 17640 5448 11904 11459 48.5 22.112 6.73 1.74 0.579 0.000 4.9 0.559 1.202 0.63 .06-.09-.03 .48 .45 .33 1.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 489 1 487 4 43.6 41.444 12.04 1.87 1.000 0.000 0.9 0.000 1.943 0.00 .15-.22 .07 .49 .52 .39 1.000 Coverage Statistics kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00403.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.609 1351 1351 100.00 1.81 0.576 961 71.13 0.576 18.03 20.7 to 1.277 2682 2682 100.00 1.80 0.575 1937 72.22 0.575 7.90 28.4 to 1.116 3985 3996 99.72 1.74 0.578 2706 67.72 0.595 5.11 39.3 to 1.014 5250 5318 98.72 1.68 0.579 3336 62.73 0.606 3.72 47.7 to 0.941 6468 6603 97.96 1.64 0.579 3847 58.26 0.563 3.05 54.0 to 0.886 7647 7937 96.35 1.60 0.579 4282 53.95 0.570 2.44 59.8 to 0.841 8791 9236 95.18 1.56 0.578 4647 50.31 0.523 2.23 60.4 to 0.805 9898 10539 93.92 1.53 0.578 4964 47.10 0.635 1.71 68.3 to 0.774 10964 11848 92.54 1.50 0.578 5231 44.15 0.625 1.44 72.1 to 0.747 11904 13146 90.55 1.48 0.579 5448 41.44 0.644 1.18 76.0 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.000 -0.001 829.6 246.6 2 0.235 0.156 0.100 9.3 -1.0 3 0.765 0.156 0.400 9.3 -1.1 4 0.500 0.500 0.289 829.7 246.6 5 0.265 0.343 0.900 9.3 -1.3 6 0.735 0.343 0.600 9.3 -0.9 7 0.265 0.656 0.400 9.3 -1.1 8 0.735 0.656 0.100 9.3 -1.0 9 0.235 0.843 0.600 9.3 -0.9 10 0.765 0.843 0.900 9.3 -1.3 _platon_squeeze_details ; Void space analysis consistent with 12 THF solvent molecules per cell or 1.5 per compound molecule. 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290.000 M 464.660 290.640 L 463.760 291.640 L 462.760 292.340 L S 459.580 288.960 M 459.600 288.900 L 460.020 287.680 L 460.360 286.440 L 460.620 285.200 L 460.780 284.040 L 460.840 282.980 L 460.780 282.060 L 460.620 281.340 L 460.360 280.820 L 460.020 280.520 L S 463.400 285.020 M 462.760 284.720 L 461.480 284.240 L 460.060 283.860 L 458.560 283.600 L 457.040 283.460 L 455.560 283.460 L 454.180 283.580 L 452.940 283.840 L 451.900 284.200 L 451.100 284.660 L 450.560 285.220 L 450.320 285.820 L S 451.920 282.460 M 451.280 283.340 L 450.880 284.380 L 450.780 285.500 L 450.960 286.680 L 451.400 287.840 L 452.100 289.000 L 453.040 290.040 L 454.100 290.940 L S 454.520 291.220 M 455.420 291.760 L 456.440 292.200 L S 463.000 292.100 M 463.300 291.940 L 464.180 291.220 L S 400.820 345.500 M 426.220 322.860 L S 425.920 322.660 M 400.380 345.480 L S 400.080 345.320 M 425.620 322.440 L S 425.340 322.200 M 399.860 345.100 L S 399.780 344.760 M 425.060 321.940 L S 399.780 344.760 M 399.860 345.100 L 400.080 345.320 L 400.380 345.480 L 400.820 345.500 L S 393.000 354.280 M 381.120 382.500 L S 381.460 382.620 M 393.380 354.200 L S 393.700 354.280 M 381.780 382.780 L S 382.100 382.940 M 394.000 354.400 L S 394.240 354.660 M 382.420 383.120 L S 394.240 354.660 M 394.000 354.400 L 393.700 354.280 L 393.380 354.200 L 393.000 354.280 L S 395.400 355.200 M 394.440 355.040 L S 392.520 354.480 M 391.320 353.860 L 390.240 353.000 L 389.380 352.020 L 388.780 350.900 L 388.440 349.740 L 388.380 348.540 L 388.620 347.360 L 389.140 346.240 L 389.900 345.260 L 390.900 344.400 L 392.100 343.740 L 393.440 343.260 L 394.860 343.020 L 396.320 343.020 L 397.780 343.260 L 399.160 343.700 L 399.880 344.100 L S 401.600 345.360 M 402.340 346.200 L 402.940 347.320 L 403.280 348.480 L 403.340 349.680 L 403.100 350.860 L 402.580 351.960 L 401.820 352.960 L 400.820 353.820 L 399.620 354.480 L 398.280 354.960 L 396.860 355.200 L 395.400 355.200 L 395.260 354.660 L 395.220 353.260 L 395.280 351.240 L 395.420 348.900 L 395.640 346.580 L 395.880 344.660 L 396.120 343.400 L 396.320 343.020 L S 388.600 347.460 M 389.060 346.420 L 389.800 345.480 L 390.760 344.680 L 391.920 344.060 L 393.240 343.620 L 394.660 343.400 L 396.120 343.400 L 397.560 343.620 L 398.960 344.060 L 399.820 344.480 L S 401.260 345.420 M 401.320 345.480 L 402.200 346.400 L 402.840 347.440 L 403.220 348.540 L 403.320 349.660 L 403.120 350.760 L S 403.340 349.460 M 403.220 349.880 L 402.820 350.260 L 402.160 350.600 L 401.260 350.900 L 400.140 351.120 L 398.860 351.260 L 397.480 351.320 L 396.020 351.280 L 394.560 351.180 L 393.140 351.000 L 391.840 350.740 L 390.680 350.400 L 389.720 350.040 L 389.000 349.620 L 388.560 349.200 L 388.380 348.760 L S 319.980 451.260 M 292.900 446.300 L S 292.900 446.680 M 320.300 451.620 L S 320.320 451.940 M 292.900 447.060 L S 292.860 447.440 M 320.220 452.240 L S 319.800 452.480 M 292.820 447.800 L S 319.800 452.480 M 320.220 452.240 L 320.320 451.940 L 320.300 451.620 L 319.980 451.260 L S 329.660 457.840 M 354.840 485.500 L S 355.120 485.280 M 329.780 457.500 L S 330.000 457.260 M 355.420 485.080 L S 355.740 484.900 M 330.260 457.060 L S 330.600 456.960 M 356.080 484.720 L S 330.600 456.960 M 330.260 457.060 L 330.000 457.260 L 329.780 457.500 L 329.660 457.840 L S 323.860 458.700 M 322.600 458.100 L 321.480 457.280 L 320.520 456.300 L 319.800 455.200 L 319.300 454.020 L 319.060 452.780 L 319.060 452.660 L S 319.300 450.800 M 319.400 450.400 L 319.960 449.320 L 320.760 448.400 L 321.760 447.640 L 322.920 447.080 L 324.220 446.760 L 325.580 446.680 L 326.940 446.840 L 328.280 447.220 L 329.540 447.840 L 330.660 448.660 L 331.620 449.620 L 332.360 450.740 L 332.840 451.920 L 333.080 453.160 L 333.040 454.380 L 332.740 455.540 L 332.180 456.620 L 331.880 456.960 L S 329.580 458.680 M 329.220 458.840 L 327.920 459.160 L 326.580 459.260 L 325.200 459.100 L 323.860 458.700 L S 325.060 459.060 M 325.780 459.100 L 326.520 458.900 L 327.240 458.460 L 327.900 457.800 L 328.500 456.980 L 329.000 456.000 L 329.400 454.880 L 329.660 453.720 L 329.800 452.500 L 329.780 451.320 L 329.620 450.200 L 329.320 449.180 L 328.900 448.300 L 328.380 447.620 L 327.760 447.120 L 327.080 446.860 L S 333.080 453.160 M 332.900 452.740 L 332.460 452.340 L 331.780 451.960 L 330.860 451.600 L 329.780 451.320 L 328.540 451.100 L 327.220 450.940 L 325.840 450.860 L 324.480 450.860 L 323.180 450.940 L 322.000 451.120 L 320.960 451.340 L 320.400 451.540 L S 319.100 452.660 M 319.060 452.780 L S 322.400 447.300 M 321.540 447.840 L 320.880 448.580 L 320.400 449.480 L 320.140 450.520 L 320.120 451.360 L S 320.240 452.360 M 320.320 452.820 L 320.740 454.000 L 321.380 455.160 L 322.180 456.220 L 323.140 457.160 L 324.200 457.940 L 325.360 458.520 L 326.520 458.900 L 327.680 459.040 L 328.760 458.940 L 329.580 458.680 L S 381.080 530.500 M 402.640 546.080 L S 402.920 545.840 M 381.080 530.140 L S 381.280 529.940 M 403.200 545.600 L S 403.500 545.360 M 381.580 529.780 L S 382.100 529.800 M 403.820 545.140 L S 382.100 529.800 M 381.580 529.780 L 381.280 529.940 L 381.080 530.140 L 381.080 530.500 L S 374.900 521.300 M 363.400 495.800 L S 363.060 495.900 M 374.680 521.520 L S 374.380 521.580 M 362.720 496.000 L S 362.360 496.080 M 374.040 521.580 L S 373.640 521.420 M 362.000 496.140 L S 373.640 521.420 M 374.040 521.580 L 374.380 521.580 L 374.680 521.520 L 374.900 521.300 L S 375.240 532.040 M 373.700 531.520 L 372.240 530.800 L 370.980 529.940 L 369.920 528.940 L 369.120 527.860 L 368.620 526.720 L 368.420 525.580 L 368.560 524.500 L 368.980 523.480 L 369.720 522.600 L 370.720 521.860 L 371.940 521.300 L 373.060 521.040 L S 375.100 520.840 M 376.500 520.940 L 378.120 521.240 L 379.660 521.780 L 381.120 522.480 L 382.380 523.360 L 383.440 524.360 L 384.240 525.440 L 384.740 526.580 L 384.920 527.700 L 384.800 528.800 L 384.380 529.820 L 384.040 530.220 L S 381.640 531.880 M 381.420 531.980 L 380.000 532.340 L 378.460 532.460 L 376.860 532.360 L 375.240 532.040 L S 378.120 521.240 M 378.060 521.680 L 377.820 522.860 L 377.400 524.620 L 376.860 526.680 L 376.300 528.740 L 375.800 530.480 L 375.420 531.640 L 375.240 532.040 L S 376.060 532.220 M 374.460 531.800 L 372.960 531.180 L 371.580 530.400 L 370.420 529.460 L 369.500 528.400 L 368.840 527.300 L 368.480 526.160 L 368.460 525.040 L 368.740 523.980 L 369.320 523.020 L 370.180 522.200 L 371.300 521.560 L 372.640 521.100 L 373.080 521.040 L S 375.100 520.860 M 375.700 520.860 L 377.300 521.060 L S 368.560 524.500 M 368.740 524.540 L 369.240 524.680 L 370.020 524.880 L 371.060 525.160 L 372.320 525.480 L 373.740 525.860 L 375.260 526.260 L 376.860 526.680 L 378.440 527.100 L 379.960 527.500 L 381.340 527.880 L 382.560 528.200 L 383.540 528.460 L 384.260 528.660 L 384.680 528.760 L 384.800 528.800 L S 223.180 476.420 M 236.000 459.840 L S 235.700 459.620 M 222.800 476.420 L S 222.560 476.260 M 235.420 459.380 L S 235.160 459.120 M 222.360 476.020 L S 222.300 475.600 M 234.900 458.860 L S 222.300 475.600 M 222.360 476.020 L 222.560 476.260 L 222.800 476.420 L 223.180 476.420 L S 215.920 487.060 M 202.080 518.380 L S 202.420 518.500 M 216.240 487.100 L S 216.520 487.240 M 202.740 518.600 L S 203.080 518.740 M 216.780 487.440 L S 216.980 487.780 M 203.420 518.860 L S 216.980 487.780 M 216.780 487.440 L 216.520 487.240 L 216.240 487.100 L 215.920 487.060 L S 212.820 483.120 M 212.220 481.460 L 211.900 479.720 L 211.900 478.000 L 212.180 476.360 L 212.760 474.860 L 213.600 473.560 L 214.680 472.500 L 215.940 471.720 L 217.360 471.280 L 218.860 471.160 L 220.400 471.380 L 221.920 471.940 L 222.720 472.420 L S 225.840 475.520 M 226.580 476.860 L 227.200 478.540 L 227.500 480.260 L 227.520 481.980 L 227.240 483.620 L 226.660 485.120 L 225.820 486.440 L 224.740 487.480 L 223.480 488.260 L 222.060 488.720 L 220.560 488.820 L 219.020 488.600 L 217.500 488.060 L 216.960 487.720 L S 215.920 487.060 M 214.780 486.060 L 213.700 484.680 L 212.820 483.120 L S 215.160 486.420 M 215.680 486.640 L 216.340 486.600 L 217.140 486.320 L 218.040 485.780 L 219.000 485.040 L 220.000 484.080 L 220.960 482.980 L 221.900 481.760 L 222.740 480.480 L 223.480 479.180 L 224.060 477.900 L 224.480 476.700 L 224.640 475.940 L S 227.320 483.300 M 227.460 482.040 L 227.300 480.700 L 226.860 479.340 L 226.140 478.000 L 225.180 476.740 L 224.420 476.000 L S 222.420 474.500 M 221.200 473.860 L 219.680 473.340 L 218.180 473.060 L 216.720 473.060 L 215.380 473.320 L 214.220 473.840 L 213.260 474.600 L 212.540 475.560 L 212.100 476.680 L S 214.620 472.540 M 214.040 473.240 L 213.700 474.180 L 213.580 475.360 L 213.700 476.720 L 214.060 478.200 L 214.620 479.740 L 215.380 481.300 L 216.300 482.800 L 217.360 484.200 L 218.520 485.440 L 219.720 486.460 L 220.900 487.240 L 222.060 487.740 L 223.120 487.960 L 224.040 487.840 L 224.800 487.440 L S 354.760 405.140 M 375.060 391.960 L S 374.780 391.700 M 354.340 405.060 L S 354.120 404.840 M 374.520 391.440 L S 374.280 391.160 M 353.980 404.580 L S 354.060 404.160 M 374.060 390.860 L S 354.060 404.160 M 353.980 404.580 L 354.120 404.840 L 354.340 405.060 L 354.760 405.140 L S 347.520 411.840 M 343.360 419.560 L S 340.860 424.160 M 328.360 447.260 L S 328.680 447.400 M 341.240 424.180 L S 343.740 419.560 M 347.860 411.920 L S 348.160 412.060 M 344.100 419.560 L S 341.620 424.180 M 329.000 447.540 L S 329.300 447.700 M 342.000 424.180 L S 344.480 419.560 M 348.460 412.200 L S 348.740 412.380 M 344.860 419.580 L S 342.360 424.200 M 329.600 447.880 L S 348.740 412.380 M 348.460 412.200 L 348.160 412.060 L 347.860 411.920 L 347.520 411.840 L S 349.920 412.660 M 348.680 412.340 L S 347.620 411.860 M 347.440 411.780 L 346.380 411.040 L 345.500 410.160 L 344.820 409.140 L 344.380 408.040 L 344.200 406.900 L 344.260 405.760 L 344.600 404.680 L 345.160 403.680 L 345.960 402.800 L 346.940 402.080 L 348.060 401.540 L 349.300 401.220 L 350.620 401.120 L 351.940 401.240 L 353.220 401.580 L 354.400 402.120 L 354.920 4 L 333.240 243.060 L 332.840 243.660 L 332.440 244.060 L 331.840 244.460 L 331.240 244.660 L S 333.540 250.040 M 333.540 250.640 L 333.440 251.040 L 333.240 251.640 L 332.840 252.240 L 332.440 252.640 L 331.840 253.040 L 331.240 253.240 L 330.840 253.240 L 330.440 253.240 L 329.840 253.040 L 329.240 252.640 L 328.840 252.240 L 328.440 251.640 L 328.240 251.040 L 328.140 250.640 L 328.140 250.040 L 328.040 249.540 L 327.840 249.040 L 327.540 248.640 L 327.240 248.340 L 326.840 248.040 L 326.340 247.840 L 325.840 247.840 L 325.340 247.840 L 324.840 248.040 L 324.440 248.340 L 324.140 248.640 L 323.840 249.040 L 323.640 249.540 L 323.540 250.040 L 323.540 250.640 L 323.640 251.140 L 323.840 251.640 L 324.140 252.040 L 324.440 252.340 L 324.840 252.640 L 325.340 252.840 L 325.840 252.840 L 326.340 252.840 L 326.840 252.640 L 327.240 252.340 L 327.540 252.040 L 327.840 251.640 L 328.040 251.140 L 328.140 250.640 L 328.140 250.040 L 328.240 249.640 L 328.440 249.040 L 328.840 248.440 L 329.240 248.040 L 329.840 247.640 L 330.440 247.440 L 330.840 247.440 L 331.240 247.440 L 331.840 247.640 L 332.440 248.040 L 332.840 248.440 L 333.240 249.040 L 333.440 249.640 L 333.540 250.040 L S 447.300 326.740 M 446.700 326.540 L 446.100 326.140 L 445.700 325.740 L 445.300 325.140 L 445.100 324.540 L 445.000 324.140 L 445.000 323.540 L 445.100 323.140 L 445.300 322.540 L 445.700 321.940 L 446.100 321.540 L 446.700 321.140 L 447.300 320.940 L 447.700 320.840 L 452.300 320.840 L 452.700 320.940 L 453.300 321.140 L 453.900 321.540 L 454.300 321.940 L 454.700 322.540 L 454.900 323.140 L 455.000 323.540 L 455.000 324.140 L 454.900 324.540 L 454.700 325.140 L 454.300 325.740 L 453.900 326.140 L 453.300 326.540 L 452.700 326.740 L S 453.300 329.720 M 453.900 330.120 L 454.300 330.520 L 454.700 331.120 L 454.900 331.720 L 455.000 332.120 L 455.000 332.720 L 454.900 333.120 L 454.700 333.720 L 454.300 334.320 L 453.900 334.720 L 453.300 335.120 L 452.700 335.320 L 452.300 335.420 L 447.700 335.420 L 447.300 335.320 L 446.700 335.120 L 446.100 334.720 L 445.700 334.320 L 445.300 333.720 L 445.100 333.220 L 445.000 332.720 L 445.000 332.120 L 445.100 331.720 L 445.300 331.120 L 445.700 330.520 L 446.100 330.120 L 446.700 329.720 L 447.300 329.520 L 447.700 329.420 L 448.300 329.420 L 448.700 329.520 L 449.300 329.720 L 449.900 330.120 L 450.300 330.520 L 450.700 331.120 L 450.900 331.720 L 451.000 332.120 L 451.000 332.720 L 450.900 333.120 L 450.700 333.720 L 450.300 334.320 L 449.900 334.720 L 449.300 335.120 L 448.700 335.320 L 448.300 335.420 L S 480.000 289.360 M 479.400 289.160 L 478.800 288.760 L 478.400 288.360 L 478.000 287.760 L 477.800 287.160 L 477.700 286.760 L 477.700 286.160 L 477.800 285.760 L 478.000 285.160 L 478.400 284.560 L 478.800 284.160 L 479.400 283.760 L 480.000 283.560 L 480.400 283.460 L 485.000 283.460 L 485.400 283.560 L 486.000 283.760 L 486.600 284.160 L 487.000 284.560 L 487.400 285.160 L 487.600 285.760 L 487.700 286.160 L 487.700 286.760 L 487.600 287.160 L 487.400 287.760 L 487.000 288.360 L 486.600 288.760 L 486.000 289.160 L 485.400 289.360 L S 479.700 292.040 M 477.700 294.040 L 487.700 294.040 L S 487.700 299.820 M 487.700 300.420 L 487.600 300.820 L 487.400 301.420 L 487.000 302.020 L 486.600 302.420 L 486.000 302.820 L 485.400 303.020 L 485.000 303.120 L 480.400 303.120 L 480.000 303.020 L 479.400 302.820 L 478.800 302.420 L 478.400 302.020 L 478.000 301.420 L 477.800 300.820 L 477.700 300.420 L 477.700 299.820 L 477.800 299.420 L 478.000 298.820 L 478.400 298.220 L 478.800 297.820 L 479.400 297.420 L 480.000 297.220 L 480.400 297.120 L 485.000 297.120 L 485.400 297.220 L 486.000 297.420 L 486.600 297.820 L 487.000 298.220 L 487.400 298.820 L 487.600 299.420 L 487.700 299.820 L S 494.680 275.360 M 494.080 275.160 L 493.480 274.760 L 493.080 274.360 L 492.680 273.760 L 492.480 273.160 L 492.380 272.760 L 492.380 272.160 L 492.480 271.760 L 492.680 271.160 L 493.080 270.560 L 493.480 270.160 L 494.080 269.760 L 494.680 269.560 L 495.080 269.460 L 499.680 269.460 L 500.080 269.560 L 500.680 269.760 L 501.280 270.160 L 501.680 270.560 L 502.080 271.160 L 502.280 271.760 L 502.380 272.160 L 502.380 272.760 L 502.280 273.160 L 502.080 273.760 L 501.680 274.360 L 501.280 274.760 L 500.680 275.160 L 500.080 275.360 L S 494.380 278.040 M 492.380 280.040 L 502.380 280.040 L S 494.380 283.120 M 492.380 285.120 L 502.380 285.120 L S 461.980 304.060 M 461.380 303.860 L 460.780 303.460 L 460.380 303.060 L 459.980 302.460 L 459.780 301.860 L 459.680 301.460 L 459.680 300.860 L 459.780 300.460 L 459.980 299.860 L 460.380 299.260 L 460.780 298.860 L 461.380 298.460 L 461.980 298.260 L 462.380 298.160 L 466.980 298.160 L 467.380 298.260 L 467.980 298.460 L 468.580 298.860 L 468.980 299.260 L 469.380 299.860 L 469.580 300.460 L 469.680 300.860 L 469.680 301.460 L 469.580 301.860 L 469.380 302.460 L 468.980 303.060 L 468.580 303.460 L 467.980 303.860 L 467.380 304.060 L S 461.680 306.740 M 459.680 308.740 L 469.680 308.740 L S 461.980 311.920 M 461.380 312.120 L 460.780 312.520 L 460.380 312.920 L 459.980 313.520 L 459.780 314.120 L 459.680 314.520 L 459.680 315.120 L 459.780 315.520 L 459.980 316.120 L 460.380 316.720 L 460.780 317.120 L 461.380 317.520 L 461.980 317.720 L 462.380 317.820 L 462.980 317.820 L 463.380 317.720 L 463.980 317.520 L 464.580 317.120 L 464.980 316.720 L 469.680 311.820 L 469.680 317.820 L S 428.600 334.080 M 428.000 333.880 L 427.400 333.480 L 427.000 333.080 L 426.600 332.480 L 426.400 331.880 L 426.300 331.480 L 426.300 330.880 L 426.400 330.480 L 426.600 329.880 L 427.000 329.280 L 427.400 328.880 L 428.000 328.480 L 428.600 328.280 L 429.000 328.180 L 433.600 328.180 L 434.000 328.280 L 434.600 328.480 L 435.200 328.880 L 435.600 329.280 L 436.000 329.880 L 436.200 330.480 L 436.300 330.880 L 436.300 331.480 L 436.200 331.880 L 436.000 332.480 L 435.600 333.080 L 435.200 333.480 L 434.600 333.880 L 434.000 334.080 L S 428.300 336.760 M 426.300 338.760 L 436.300 338.760 L S 434.600 342.140 M 435.200 342.540 L 435.600 342.940 L 436.000 343.540 L 436.200 344.140 L 436.300 344.540 L 436.300 345.140 L 436.200 345.540 L 436.000 346.140 L 435.600 346.740 L 435.200 347.140 L 434.600 347.540 L 434.000 347.740 L 433.600 347.740 L 433.200 347.740 L 432.600 347.540 L 432.000 347.140 L 431.600 346.740 L 431.200 346.140 L 431.000 345.540 L 430.900 345.140 L 430.900 344.540 L 430.900 345.140 L 430.800 345.640 L 430.600 346.140 L 430.300 346.540 L 430.000 346.840 L 429.600 347.140 L 429.100 347.340 L 428.600 347.340 L 428.100 347.340 L 427.600 347.140 L 427.200 346.840 L 426.900 346.540 L 426.600 346.140 L 426.400 345.640 L 426.300 345.140 L 426.300 344.540 L 426.400 344.040 L 426.600 343.540 L 426.900 343.140 L 427.200 342.840 L 427.600 342.540 L S 310.480 362.780 M 309.880 362.580 L 309.280 362.180 L 308.880 361.780 L 308.480 361.180 L 308.280 360.580 L 308.180 360.180 L 308.180 359.580 L 308.280 359.180 L 308.480 358.580 L 308.880 357.980 L 309.280 357.580 L 309.880 357.180 L 310.480 356.980 L 310.880 356.880 L 315.480 356.880 L 315.880 356.980 L 316.480 357.180 L 317.080 357.580 L 317.480 357.980 L 317.880 358.580 L 318.080 359.180 L 318.180 359.580 L 318.180 360.180 L 318.080 360.580 L 317.880 361.180 L 317.480 361.780 L 317.080 362.180 L 316.480 362.580 L 315.880 362.780 L S 310.180 365.460 M 308.180 367.460 L 318.180 367.460 L S 318.180 375.040 M 308.180 375.040 L 315.180 370.540 L 315.180 376.540 L S 334.500 338.760 M 333.900 338.560 L 333.300 338.160 L 332.900 337.760 L 332.500 337.160 L 332.300 336.560 L 332.200 336.160 L 332.200 335.560 L 332.300 335.160 L 332.500 334.560 L 332.900 333.960 L 333.300 333.560 L 333.900 333.160 L 334.500 332.960 L 334.900 332.860 L 339.500 332.860 L 339.900 332.960 L 340.500 333.160 L 341.100 333.560 L 341.500 333.960 L 341.900 334.560 L 342.100 335.160 L 342.200 335.560 L 342.200 336.160 L 342.100 336.560 L 341.900 337.160 L 341.500 337.760 L 341.100 338.160 L 340.500 338.560 L 339.900 338.760 L S 334.200 341.440 M 332.200 343.440 L 342.200 343.440 L S 340.500 346.820 M 341.100 347.220 L 341.500 347.620 L 341.900 348.220 L 342.100 348.820 L 342.200 349.220 L 342.200 349.820 L 342.100 350.220 L 341.900 350.820 L 341.500 351.420 L 341.100 351.820 L 340.500 352.220 L 339.900 352.420 L 339.500 352.520 L 338.900 352.520 L 338.500 352.420 L 337.900 352.220 L 337.300 351.820 L 336.900 351.420 L 336.500 350.820 L 336.300 350.220 L 336.200 349.820 L 336.200 349.220 L 336.300 348.520 L 336.400 347.520 L 336.600 347.020 L 332.200 347.020 L 332.200 352.220 L S 289.800 356.100 M 289.200 355.900 L 288.600 355.500 L 288.200 355.100 L 287.800 354.500 L 287.600 353.900 L 287.500 353.500 L 287.500 352.900 L 287.600 352.500 L 287.800 351.900 L 288.200 351.300 L 288.600 350.900 L 289.200 350.500 L 289.800 350.300 L 290.200 350.200 L 294.800 350.200 L 295.200 350.300 L 295.800 350.500 L 296.400 350.900 L 296.800 351.300 L 297.200 351.900 L 297.400 352.500 L 297.500 352.900 L 297.500 353.500 L 297.400 353.900 L 297.200 354.500 L 296.800 355.100 L 296.400 355.500 L 295.800 355.900 L 295.200 356.100 L S 289.500 358.780 M 287.500 360.780 L 297.500 360.780 L S 289.200 369.560 M 288.600 369.160 L 288.200 368.760 L 287.800 368.160 L 287.600 367.560 L 287.500 367.160 L 287.500 366.560 L 287.600 366.160 L 287.800 365.560 L 288.200 364.960 L 288.600 364.560 L 289.200 364.160 L 289.800 363.960 L 290.200 363.860 L 294.800 363.860 L 295.200 363.960 L 295.800 364.160 L 296.400 364.560 L 296.800 364.960 L 297.200 365.560 L 297.400 366.160 L 297.500 366.560 L 297.500 367.160 L 297.400 367.560 L 297.200 368.160 L 296.800 368.760 L 296.400 369.160 L 295.800 369.560 L 295.200 369.760 L 294.800 369.860 L 294.200 369.860 L 293.800 369.760 L 293.200 369.560 L 292.600 369.160 L 292.200 368.760 L 291.800 368.160 L 291.600 367.560 L 291.500 367.160 L 291.500 366.560 L 291.600 366.160 L 291.800 365.560 L 292.200 364.960 L 292.600 364.560 L 293.200 364.160 L 293.800 363.960 L 294.200 363.860 L S 412.580 500.920 M 411.980 500.720 L 411.380 500.320 L 410.980 499.920 L 410.580 499.320 L 410.380 498.720 L 410.280 498.320 L 410.280 497.720 L 410.380 497.320 L 410.580 496.720 L 410.980 496.120 L 411.380 495.720 L 411.980 495.320 L 412.580 495.120 L 412.980 495.020 L 417.580 495.020 L 417.980 495.120 L 418.580 495.320 L 419.180 495.720 L 419.580 496.120 L 419.980 496.720 L 420.180 497.320 L 420.280 497.720 L 420.280 498.320 L 420.180 498.720 L 419.980 499.320 L 419.580 499.920 L 419.180 500.320 L 418.580 500.720 L 417.980 500.920 L S 412.280 503.600 M 410.280 505.600 L 420.280 505.600 L S 410.280 508.680 M 410.280 514.680 L 420.280 510.680 L S 413.260 565.660 M 412.660 565.460 L 412.060 565.060 L 411.660 564.660 L 411.260 564.060 L 411.060 563.460 L 410.960 563.060 L 410.960 562.460 L 411.060 562.060 L 411.260 561.460 L 411.660 560.860 L 412.060 560.460 L 412.660 560.060 L 413.260 559.860 L 413.660 559.760 L 418.260 559.760 L 418.660 559.860 L 419.260 560.060 L 419.860 560.460 L 420.260 560.860 L 420.660 561.460 L 420.860 562.060 L 420.960 562.460 L 420.960 563.060 L 420.860 563.460 L 420.660 564.060 L 420.260 564.660 L 419.860 565.060 L 419.260 565.460 L 418.660 565.660 L S 412.960 568.340 M 410.960 570.340 L 420.960 570.340 L S 420.960 576.120 M 420.960 576.720 L 420.860 577.120 L 420.660 577.720 L 420.260 578.320 L 419.860 578.720 L 419.260 579.120 L 418.660 579.320 L 418.260 579.320 L 417.860 579.320 L 417.260 579.120 L 416.660 578.720 L 416.260 578.320 L 415.860 577.720 L 415.660 577.120 L 415.560 576.720 L 415.560 576.120 L 415.460 575.620 L 415.260 575.120 L 414.960 574.720 L 414.660 574.420 L 414.260 574.120 L 413.760 573.920 L 413.260 573.920 L 412.760 573.920 L 412.260 574.120 L 411.860 574.420 L 411.560 574.720 L 411.260 575.120 L 411.060 575.620 L 410.960 576.120 L 410.960 576.720 L 411.060 577.220 L 411.260 577.720 L 411.560 578.120 L 411.860 578.420 L 412.260 578.720 L 412.760 578.920 L 413.260 578.920 L 413.760 578.920 L 414.260 578.720 L 414.660 578.420 L 414.960 578.120 L 415.260 577.720 L 415.460 577.220 L 415.560 576.720 L 415.560 576.120 L 415.660 575.720 L 415.860 575.120 L 416.260 574.520 L 416.660 574.120 L 417.260 573.720 L 417.860 573.520 L 418.260 573.520 L 418.660 573.520 L 419.260 573.720 L 419.860 574.120 L 420.260 574.520 L 420.660 575.120 L 420.860 575.720 L 420.960 576.120 L S 354.520 511.600 M 353.920 511.400 L 353.320 511.000 L 352.920 510.600 L 352.520 510.000 L 352.320 509.400 L 352.220 509.000 L 352.220 508.400 L 352.320 508.000 L 352.520 507.400 L 352.920 506.800 L 353.320 506.400 L 353.920 506.000 L 354.520 505.800 L 354.920 505.700 L 359.520 505.700 L 359.920 505.800 L 360.520 506.000 L 361.120 506.400 L 361.520 506.800 L 361.920 507.400 L 362.120 508.000 L 362.220 508.400 L 362.220 509.000 L 362.120 509.400 L 361.920 510.000 L 361.520 510.600 L 361.120 511.000 L 360.520 511.400 L 359.920 511.600 L S 354.220 514.280 M 352.220 516.280 L 362.220 516.280 L S 360.520 519.660 M 361.120 520.060 L 361.520 520.460 L 361.920 521.060 L 362.120 521.660 L 362.220 522.060 L 362.220 522.660 L 362.120 523.060 L 361.920 523.660 L 361.520 524.260 L 361.120 524.660 L 360.520 525.060 L 359.920 525.260 L 359.520 525.360 L 354.920 525.360 L 354.520 525.260 L 353.920 525.060 L 353.320 524.660 L 352.920 524.260 L 352.520 523.660 L 352.320 523.160 L 352.220 522.660 L 352.220 522.060 L 352.320 521.660 L 352.520 521.060 L 352.920 520.460 L 353.320 520.060 L 353.920 519.660 L 354.520 519.460 L 354.920 519.360 L 355.520 519.360 L 355.920 519.460 L 356.520 519.660 L 357.120 520.060 L 357.520 520.460 L 357.920 521.060 L 358.120 521.660 L 358.220 522.060 L 358.220 522.660 L 358.120 523.060 L 357.920 523.660 L 357.520 524.260 L 357.120 524.660 L 356.520 525.060 L 355.920 525.260 L 355.520 525.360 L S 381.220 667.100 M 380.620 666.900 L 380.020 666.500 L 379.620 666.100 L 379.220 665.500 L 379.020 664.900 L 378.920 664.500 L 378.920 663.900 L 379.020 663.500 L 379.220 662.900 L 379.620 662.300 L 380.020 661.900 L 380.620 661.500 L 381.220 661.300 L 381.620 661.200 L 386.220 661.200 L 386.620 661.300 L 387.220 661.500 L 387.820 661.900 L 388.220 662.300 L 388.620 662.900 L 388.820 663.500 L 388.920 663.900 L 388.920 664.500 L 388.820 664.900 L 388.620 665.500 L 388.220 666.100 L 387.820 666.500 L 387.220 666.900 L 386.620 667.100 L S 381.220 669.880 M 380.620 670.080 L 380.020 670.480 L 379.620 670.880 L 379.220 671.480 L 379.020 672.080 L 378.920 672.480 L 378.920 673.080 L 379.020 673.480 L 379.220 674.080 L 379.620 674.680 L 380.020 675.080 L 380.620 675.480 L 381.220 675.680 L 381.620 675.780 L 382.220 675.780 L 382.620 675.680 L 383.220 675.480 L 383.820 675.080 L 384.220 674.680 L 388.920 669.780 L 388.920 675.780 L S 388.920 681.060 M 388.920 681.660 L 388.820 682.060 L 388.620 682.660 L 388.220 683.260 L 387.820 683.660 L 387.220 684.060 L 386.620 684.260 L 386.220 684.360 L 381.620 684.360 L 381.220 684.260 L 380.620 684.060 L 380.020 683.660 L 379.620 683.260 L 379.220 682.660 L 379.020 682.060 L 378.920 681.660 L 378.920 681.060 L 379.020 680.660 L 379.220 680.060 L 379.620 679.460 L 380.020 679.060 L 380.620 678.660 L 381.220 678.460 L 381.620 678.360 L 386.220 678.360 L 386.620 678.460 L 387.220 678.660 L 387.820 679.060 L 388.220 679.460 L 388.620 680.060 L 388.820 680.660 L 388.920 681.060 L S 413.920 681.780 M 413.320 681.580 L 412.720 681.180 L 412.320 680.780 L 411.920 680.180 L 411.720 679.580 L 411.620 679.180 L 411.620 678.580 L 411.720 678.180 L 411.920 677.580 L 412.320 676.980 L 412.720 676.580 L 413.320 676.180 L 413.920 675.980 L 414.320 675.880 L 418.920 675.880 L 419.320 675.980 L 419.920 676.180 L 420.520 676.580 L 420.920 676.980 L 421.320 677.580 L 421.520 678.180 L 421.620 678.580 L 421.620 679.180 L 421.520 679.580 L 421.320 680.180 L 420.920 680.780 L 420.520 681.180 L 419.920 681.580 L 419.320 681.780 L S 413.920 684.560 M 413.320 684.760 L 412.720 685.160 L 412.320 685.560 L 411.920 686.160 L 411.720 686.760 L 411.620 687.160 L 411.620 687.760 L 411.720 688.160 L 411.920 688.760 L 412.320 689.360 L 412.720 689.760 L 413.320 690.160 L 413.920 690.360 L 414.320 690.460 L 414.920 690.460 L 415.320 690.360 L 415.920 690.160 L 416.520 689.760 L 416.920 689.360 L 421.620 684.460 L 421.620 690.460 L S 413.620 693.040 M 411.620 695.040 L 421.620 695.040 L S 483.320 682.440 M 482.720 682.240 L 482.120 681.840 L 481.720 681.440 L 481.320 680 L 179.420 249.940 L 178.820 251.840 L 177.940 253.640 L 176.780 255.240 L 175.400 256.600 L 173.840 257.640 L 172.180 258.360 L S 182.560 252.920 M 181.580 253.680 L 180.500 254.380 L 179.340 255.020 L 178.100 255.620 L 176.780 256.140 L 175.400 256.600 L 173.980 256.960 L 172.540 257.260 L 171.080 257.480 L 169.620 257.620 L 168.160 257.680 L 166.740 257.640 L 165.360 257.520 L 164.020 257.320 L 162.760 257.020 L 161.580 256.660 L 160.480 256.220 L 159.500 255.700 L 158.620 255.120 L 157.840 254.480 L 157.200 253.800 L 156.700 253.040 L 156.340 252.260 L 156.100 251.440 L 156.020 250.600 L 156.080 249.740 L 156.280 248.880 L 156.620 248.020 L 157.100 247.160 L 157.720 246.300 L 158.460 245.480 L 159.320 244.700 L S 241.340 383.480 M 223.000 387.200 L S 222.980 387.520 M 241.580 383.680 L S 241.620 383.940 M 222.940 387.840 L S 222.900 388.180 M 241.580 384.200 L S 241.480 384.480 M 222.860 388.500 L S 222.800 388.840 M 241.160 384.800 L 241.480 384.480 L 241.580 384.200 L 241.620 383.940 L 241.580 383.680 L 241.340 383.480 L S 243.040 376.880 M 228.160 357.480 L S 214.060 339.120 M 208.760 332.220 L S 253.940 374.040 M 270.740 347.380 L S 270.380 347.220 M 253.560 373.960 L S 253.220 373.820 M 270.020 347.060 L S 269.680 346.880 M 252.900 373.640 L S 252.640 373.380 M 269.360 346.680 L S 252.640 373.380 M 252.900 373.640 L 253.220 373.820 L 253.560 373.960 L 253.940 374.040 L S 241.580 378.480 M 242.720 377.100 L S 243.240 376.560 M 244.460 375.440 L 246.120 374.320 L 247.820 373.520 L 249.520 373.100 L 251.140 373.020 L 252.620 373.340 L S 253.940 374.040 M 254.960 375.020 L 255.740 376.340 L 256.180 377.900 L 256.300 379.660 L 256.100 381.520 L 255.560 383.440 L 254.700 385.340 L 253.580 387.120 L 252.240 388.760 L 250.700 390.160 L 249.060 391.280 L 247.340 392.080 L 245.640 392.500 L 244.020 392.580 L 242.540 392.260 L 241.240 391.580 L 240.200 390.580 L 239.440 389.260 L 238.980 387.700 L 238.900 386.480 L S 239.460 382.700 M 239.620 382.160 L 240.460 380.260 L 241.580 378.480 L S 241.340 391.640 M 241.680 391.640 L 242.240 391.300 L 243.020 390.640 L 243.980 389.680 L 245.060 388.440 L 246.260 387.000 L 247.480 385.400 L 248.720 383.680 L 249.920 381.940 L 251.040 380.240 L 252.000 378.620 L 252.820 377.180 L 253.420 375.940 L 253.800 374.960 L 253.940 374.300 L 253.860 374.040 L S 255.420 383.780 M 255.920 382.120 L 256.100 380.480 L 255.940 378.940 L 255.460 377.560 L 254.680 376.360 L 253.640 375.420 L 252.360 374.760 L 250.880 374.400 L 249.300 374.380 L 247.640 374.680 L 245.980 375.280 L 244.380 376.180 L 242.900 377.320 L 241.600 378.680 L 240.540 380.200 L 239.740 381.820 L S 242.100 377.800 M 241.600 378.680 L 241.340 379.720 L 241.320 380.900 L 241.540 382.120 L 241.980 383.380 L 242.240 383.840 L S 242.300 383.960 M 242.660 384.620 L 243.500 385.800 L 244.520 386.840 L 245.640 387.740 L 246.860 388.460 L 248.080 388.940 L 249.300 389.200 L 250.440 389.200 L 251.480 388.960 L 252.360 388.500 L 253.060 387.800 L S 395.240 656.840 M 394.160 657.200 L 392.540 657.360 L 390.780 657.200 L 388.940 656.760 L 387.120 656.020 L 385.580 655.140 L S 392.180 656.660 M 391.340 656.840 L 389.940 656.840 L 388.500 656.560 L 387.100 656.000 L S 129.760 311.140 M 131.300 292.960 L S 130.960 293.200 M 129.460 311.380 L S 129.200 311.400 M 130.620 293.440 L S 130.300 293.660 M 128.940 311.340 L S 128.680 311.200 M 129.960 293.880 L S 129.640 294.100 M 128.440 310.820 L 128.680 311.200 L 128.940 311.340 L 129.200 311.400 L 129.460 311.380 L 129.760 311.140 L S 138.320 321.960 M 189.940 321.180 L S 118.200 316.380 M 118.980 315.140 L 119.840 313.980 L 120.760 312.900 L 121.780 311.900 L 122.840 311.000 L 123.980 310.200 L 125.140 309.540 L 126.320 308.980 L 127.540 308.540 L 127.540 308.540 L S 131.580 308.080 M 132.340 308.160 L 133.460 308.400 L 134.540 308.760 L 135.560 309.260 L 136.520 309.900 L 137.380 310.640 L 138.160 311.480 L 138.840 312.440 L 139.420 313.480 L 139.900 314.620 L 140.260 315.820 L 140.500 317.080 L 140.640 318.380 L 140.640 319.740 L 140.600 320.280 L S 140.020 323.580 M 139.960 323.860 L 139.500 325.220 L 138.920 326.540 L 138.260 327.820 L 137.480 329.060 L 136.640 330.220 L 135.700 331.300 L 134.680 332.300 L 133.620 333.200 L 132.500 334.000 L 131.320 334.660 L 130.140 335.220 L 128.920 335.660 L 127.700 335.960 L 126.480 336.120 L 125.300 336.140 L 124.120 336.040 L 123.000 335.800 L 121.920 335.440 L 120.900 334.940 L 119.960 334.300 L 119.080 333.560 L 118.300 332.720 L 117.620 331.760 L 117.040 330.720 L 116.560 329.580 L 116.200 328.380 L 115.960 327.120 L 115.840 325.820 L 115.820 324.460 L 115.940 323.100 L 116.160 321.720 L 116.500 320.340 L 116.960 318.980 L 117.540 317.660 L 118.200 316.380 L S 122.540 335.660 M 121.820 335.340 L 121.140 334.900 L 120.540 334.320 L 120.000 333.640 L 119.540 332.840 L 119.180 331.940 L 118.900 330.940 L 118.700 329.860 L 118.600 328.700 L 118.600 327.480 L 118.680 326.200 L 118.860 324.880 L 119.120 323.540 L 119.480 322.200 L 119.920 320.840 L 120.440 319.500 L 121.040 318.180 L 121.700 316.900 L 122.420 315.660 L 123.220 314.500 L 124.040 313.400 L 124.920 312.400 L 125.820 311.480 L 126.740 310.660 L 127.680 309.960 L 128.020 309.740 L S 131.560 308.340 M 132.280 308.280 L 133.120 308.340 L 133.920 308.540 L S 123.420 310.580 M 124.740 309.900 L 126.160 309.680 L 127.680 309.960 L 128.200 310.200 L S 129.760 311.120 M 130.720 311.860 L 132.120 313.440 L 133.380 315.340 L 134.440 317.500 L 135.260 319.840 L 135.800 322.260 L 136.060 324.680 L 136.020 327.000 L 135.680 329.120 L 135.040 330.980 L 134.160 332.500 L 133.040 333.620 L S 140.640 318.640 M 140.400 319.900 L 140.200 320.280 L S 138.560 322.600 M 138.520 322.640 L 136.960 324.020 L 135.080 325.300 L 132.920 326.480 L 130.600 327.480 L 128.180 328.280 L 125.760 328.820 L 123.440 329.120 L 121.300 329.160 L 119.420 328.920 L 117.880 328.400 L 116.740 327.660 L 116.060 326.700 L 115.820 325.560 L S 456.260 679.980 M 456.320 680.020 L S 435.240 661.800 M 444.640 620.120 L S 446.460 612.060 M 446.480 611.960 L S 422.380 665.160 M 401.600 655.860 L S 429.900 676.460 M 428.000 675.320 L 426.340 673.940 L 424.940 672.400 L 424.200 671.240 L S 423.160 669.020 M 422.880 667.320 L 422.980 665.820 L S 426.200 661.640 M 427.200 661.160 L 429.000 660.720 L 430.980 660.620 L 433.040 660.860 L 434.140 661.160 L S 437.480 678.040 M 436.080 678.120 L 434.000 677.880 L 431.920 677.320 L 429.900 676.460 L S 428.520 675.660 M 427.980 675.180 L 427.640 674.480 L 427.560 673.860 L S 427.780 660.980 M 429.300 660.720 L 431.000 660.800 L 432.780 661.220 L 434.100 661.740 L S 443.280 535.920 M 441.980 534.120 L S 441.720 534.220 M 443.320 536.340 L S 443.140 536.480 M 441.480 534.320 L S 441.220 534.420 M 442.900 536.540 L S 442.580 536.520 M 440.960 534.520 L S 440.700 534.600 M 442.040 536.200 L 442.580 536.520 L 442.900 536.540 L 443.140 536.480 L 443.320 536.340 L 443.280 535.920 L S 444.200 542.860 M 446.760 585.340 L S 447.560 598.520 M 447.560 598.600 L S 451.880 537.100 M 451.940 537.420 L 451.800 538.580 L 451.380 539.700 L 450.660 540.740 L 449.680 541.660 L 448.480 542.420 L 447.100 543.000 L 445.600 543.380 L 444.880 543.460 L S 443.620 543.520 M 442.460 543.460 L 440.940 543.160 L 440.660 543.060 L S 436.900 540.600 M 436.500 540.080 L 436.020 538.980 L 435.840 537.820 L 435.960 536.660 L 436.080 536.340 L S 443.320 543.540 M 443.640 543.500 L S 444.580 543.160 M 445.180 542.660 L 445.740 541.960 L 446.220 541.080 L 446.620 540.080 L 446.900 539.000 L 447.080 537.840 L 447.120 536.680 L 447.060 535.560 L 446.960 535.080 L S 451.920 537.280 M 451.840 537.080 L S 450.300 536.440 M 449.680 536.320 L 448.480 536.200 L 447.100 536.120 L 445.600 536.100 L 444.040 536.140 L 443.360 536.180 L S 442.120 536.260 M 440.960 536.380 L 439.720 536.540 L S 436.440 537.400 M 436.040 537.660 L 435.840 537.960 L S 440.560 542.440 M 441.420 542.800 L 442.820 543.180 L 443.800 543.280 L S 444.740 543.320 M 445.700 543.280 L 447.060 543.000 L 448.300 542.520 L S 495.680 563.020 M 507.920 566.220 L S 507.920 565.900 M 495.420 562.700 L S 495.460 562.460 M 507.940 565.580 L S 507.980 565.280 M 495.560 562.220 L S 495.760 562.020 M 508.020 564.960 L S 508.080 564.660 M 496.240 561.880 L 495.760 562.020 L 495.560 562.220 L 495.460 562.460 L 495.420 562.700 L 495.680 563.020 L S 486.840 565.780 M 453.040 600.220 L S 484.780 557.220 M 482.000 555.840 L S 471.480 550.580 M 450.980 540.340 L S 450.740 540.640 M 472.360 551.440 L S 480.580 555.540 M 484.600 557.560 L S 484.440 557.880 M 479.680 555.500 L S 473.820 552.580 M 450.500 540.920 L S 450.220 541.200 M 476.480 554.320 L S 479.500 555.820 M 484.260 558.200 L S 484.080 558.520 M 479.300 556.140 L S 476.280 554.640 M 449.920 541.460 L S 484.080 558.520 M 484.260 558.200 L 484.440 557.880 L 484.600 557.560 L 484.780 557.220 L S 489.380 568.200 M 487.980 567.680 L 486.900 567.020 L S 485.540 565.840 M 484.720 564.780 L 484.080 563.480 L 483.720 562.100 L 483.640 560.680 L 483.860 559.300 L 484.360 558.040 L S 484.420 557.920 M 485.140 556.800 L 485.780 556.160 L S 498.540 559.540 M 498.780 560.460 L 498.820 561.540 L S 497.940 564.840 M 497.360 565.760 L 496.360 566.780 L 495.160 567.580 L 493.800 568.140 L 492.360 568.440 L 490.860 568.460 L 489.380 568.200 L S 489.160 568.140 M 489.240 568.000 L 489.380 567.600 L 489.620 566.960 L 489.900 566.100 L 490.260 565.060 L 490.640 563.880 L 491.040 562.600 L 491.440 561.260 L 491.860 559.920 L 492.240 558.640 L 492.580 557.460 L 492.880 556.420 L 492.940 556.160 L S 497.400 561.740 M 496.980 561.420 L 495.980 560.840 L 494.780 560.260 L 493.460 559.740 L 492.040 559.260 L 490.600 558.880 L 489.180 558.580 L 487.860 558.380 L 486.640 558.300 L 485.620 558.340 L 484.800 558.480 L 484.240 558.720 L 483.940 559.080 L S 484.160 558.440 M 483.780 559.740 L 483.680 561.080 L 483.880 562.420 L 484.360 563.740 L 485.100 564.940 L 485.900 565.820 L S 486.900 566.620 M 487.260 566.900 L 488.600 567.580 L 490.020 568.020 L 491.500 568.180 L 492.980 568.100 L 494.380 567.740 L 495.660 567.140 L 496.780 566.320 L 497.680 565.300 L 497.940 564.840 L S 193.140 278.680 M 198.640 311.840 L S 185.520 263.260 M 178.500 255.680 L S 178.240 255.840 M 185.640 263.760 L S 185.540 264.020 M 177.960 255.980 L S 177.680 256.140 M 185.340 264.180 L S 185.080 264.280 M 177.400 256.280 L S 177.100 256.420 M 184.560 264.100 L 185.080 264.280 L 185.340 264.180 L 185.540 264.020 L 185.640 263.760 L 185.520 263.260 L S 185.140 260.620 M 186.500 259.800 L 187.900 259.080 L 189.360 258.480 L 190.840 257.980 L 192.320 257.620 L 193.800 257.400 L 195.260 257.300 L 196.700 257.320 L 198.080 257.480 L 199.400 257.760 L 200.640 258.180 L 201.800 258.700 L 202.880 259.360 L 203.840 260.120 L 204.680 260.980 L 205.400 261.940 L 206.000 262.980 L 206.460 264.100 L 206.760 265.300 L 206.940 266.540 L 206.960 267.820 L 206.840 269.120 L 206.580 270.440 L 206.160 271.780 L 205.620 273.100 L 204.940 274.400 L 204.140 275.660 L 203.220 276.880 L 202.180 278.040 L 201.040 279.120 L 199.820 280.140 L 198.520 281.060 L 197.160 281.880 L 195.740 282.600 L 195.440 282.720 L S 192.360 283.800 M 191.340 284.040 L 189.860 284.280 L 188.400 284.380 L 187.140 284.360 L S 183.200 283.560 M 183.020 283.500 L 181.840 282.960 L 180.780 282.320 L 179.820 281.560 L 178.980 280.680 L 178.260 279.720 L 177.660 278.680 L 177.200 277.560 L 176.900 276.380 L 176.720 275.140 L 176.700 273.860 L 176.820 272.560 L 177.080 271.220 L 177.500 269.900 L 177.580 269.680 L S 179.640 265.860 M 180.440 264.800 L 181.480 263.640 L 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0.42536-0.06514-0.54781-0.89832 0.83646 0 309.11 19.66 19.26 308.69 19.81 19.51 0.697 0.68 15.34 332.00 157.93 2 5362 1668 1395 5.85 1 1.000 542658040 -1 0.506 53.42 -241.67 54.825 270.000 1 -6 -20 6 0.77671 1.3010 4-0.81353 0.38225-0.05296-0.55961-0.91968 0.82657 0 310.21 18.71 29.11 310.22 18.73 29.08 0.700 0.46 15.42 332.00 160.88 2 5384 1341 1380 8.72 1 1.000 542658041 -1 0.508 54.51 -242.62 54.825 270.000 1 -6 -20 5-1.40014 1.4020 4-0.78775 0.34119-0.04221-0.57207-0.93634 0.81402 0 312.59 16.49 37.71 312.52 17.58 38.46 0.707-0.07 15.50 332.00 163.46 2 5414 1337 1371 11.54 1 1.000 542658042 -1 0.511 56.89 -244.84 54.825 270.000 1 -7 0 15 12.283 4.157 4-0.88013 0.50544-0.08418 0.08474-0.85932 0.99621 0 275.40 317.73 3.55 275.29 317.46 3.76 0.600 0.67 15.21 332.00 153.21 2 3810 978 2072 1.13 1 1.000 543686128 -2 0.505 19.70 56.40 54.825 270.000 1 -7 0 14 2.11355 2.3403 4-0.85160 0.46172-0.07011 0.06903-0.88887 0.99512 0 272.09 316.39 15.22 272.28 316.92 15.35 0.590 0.48 15.31 332.00 156.71 2 3761 968 2062 4.61 1 1.000 543686129 -2 0.498 16.39 55.07 54.825 270.000 1 -7 0 13 11.061 4.116 4-0.82001 0.41269-0.05573 0.05585-0.91501 0.99055 0 270.40 316.50 26.86 270.05 316.36 27.05 0.585 0.82 15.40 332.00 160.21 2 3725 726 2068 8.11 1 1.000 543686130 -2 0.495 14.70 55.17 54.825 270.000 1 -7 0 12 13.635 4.248 4-0.78570 0.36281-0.04140 0.04149-0.93754 0.98294 0 268.84 315.86 38.37 268.59 315.76 38.73 0.580 0.91 15.50 332.00 163.66 2 3700 1014 2072 11.62 1 1.000 543686131 -2 0.492 13.14 54.54 54.825 270.000 1 -7 -1 15 41.440 6.889 4-0.87800 0.50279-0.08309 0.05305-0.86176 0.99830 0 278.27 304.87 4.47 278.03 304.56 4.55 0.610 0.71 15.22 332.00 153.49 2 3816 1108 2065 1.36 1 1.000 543687152 -1 0.513 22.57 43.54 54.825 270.000 1 -7 1 15 54.500 7.662 4-0.88258 0.50743-0.08545 0.11697-0.85645 0.99301 0 272.83 330.96 2.48 272.63 330.51 2.60 0.592 0.84 15.20 332.00 152.89 2 3816 1112 2065 0.78 1 1.000 543687152 1 0.497 17.13 69.63 54.825 270.000 1 -7 -1 14 18.653 5.182 4-0.84986 0.45939-0.06930 0.03882-0.89047 0.99649 0 274.95 304.07 15.89 275.04 304.03 15.98 0.599 0.80 15.31 332.00 156.92 2 3767 730 2058 4.80 1 1.000 543687153 -1 0.506 19.25 42.74 54.825 270.000 1 -7 1 14 58.607 7.070 4-0.85397 0.46269-0.07123 0.10202-0.88666 0.99247 0 269.85 330.10 14.29 269.61 329.97 14.34 0.583 0.94 15.30 332.00 156.44 2 3767 1150 2058 4.30 1 1.000 543687153 1 0.491 14.16 68.77 54.825 270.000 1 -7 -1 13 37.285 6.805 4-0.81886 0.41168-0.05524 0.02412-0.91585 0.99159 0 273.20 303.35 27.26 272.81 303.47 27.51 0.594 0.95 15.41 332.00 160.33 2 3731 1054 2075 8.25 1 1.000 543687154 -1 0.503 17.51 42.03 54.825 270.000 1 -7 1 13 2.97015 2.6211 4-0.82124 0.41422-0.05626 0.08782-0.91409 0.98860 0 267.16 329.76 26.42 267.37 329.40 26.19 0.574 0.68 15.40 332.00 160.08 2 3731 952 2047 7.86 1 1.000 543687154 1 0.486 11.47 68.43 54.825 270.000 1 -7 -1 12 12.599 4.500 4-0.78427 0.36244-0.04082 0.00894-0.93837 0.98362 0 271.13 302.28 38.83 271.35 302.87 39.03 0.588 0.89 15.50 332.00 163.80 2 3706 730 2085 11.71 1 1.000 543687155 -1 0.499 15.43 40.95 54.825 270.000 1 -7 1 12 62.246 7.258 4-0.78640 0.36316-0.04167 0.07176-0.93713 0.98144 0 266.07 328.59 38.15 265.92 328.80 38.06 0.571 0.95 15.50 332.00 163.59 2 3706 928 2066 11.42 1 1.000 543687155 1 0.484 10.37 67.26 54.825 270.000 1 -7 -2 15 20.759 5.036 4-0.87680 0.50210-0.08248 0.02135-0.86312 0.99944 0 280.81 291.81 4.98 280.87 291.76 4.96 0.618 0.53 15.22 332.00 153.64 2 3834 781 2085 1.49 1 1.000 543688176 -1 0.519 25.11 30.48 54.825 270.000 1 -7 -2 14 32.562 6.383 4-0.84898 0.45803-0.06889 0.00819-0.89127 0.99707 0 277.92 291.49 16.23 277.88 291.24 16.25 0.609 0.88 15.32 332.00 157.02 2 3786 799 2070 4.87 1 1.000 543688177 -1 0.514 22.22 30.16 54.825 270.000 1 -7 2 14 64.175 7.323 4-0.85776 0.46663-0.07309 0.13459-0.88303 0.98902 0 267.22 343.35 12.81 267.00 343.18 12.93 0.574 0.88 15.29 332.00 155.99 2 3786 954 2070 3.88 1 1.000 543688177 1 0.483 11.52 82.02 54.825 270.000 1 -7 -2 13 17.470 5.168 4-0.81819 0.41142-0.05495-0.00577-0.91634 0.99181 0 275.67 290.93 27.49 275.66 290.69 27.62 0.602 0.93 15.41 332.00 160.40 2 3749 989 2093 8.29 1 1.000 543688178 -1 0.509 19.97 29.60 54.825 270.000 1 -7 2 13 3.91557 2.6619 4-0.82538 0.41771-0.05809 0.11933-0.91097 0.98599 0 265.12 342.70 24.96 264.75 342.62 24.95 0.568 0.55 15.39 332.00 159.64 2 3749 750 2060 7.48 1 1.000 543688178 1 0.479 9.42 81.37 54.825 270.000 1 -7 -2 12 36.647 6.845 4-0.78441 0.36169-0.04088-0.02062-0.93829 0.98332 0 274.26 290.01 38.79 274.19 290.09 38.97 0.598 0.92 15.50 332.00 163.79 2 3725 780 2117 11.69 1 1.000 543688179 -1 0.506 18.57 28.68 54.825 270.000 1 -7 2 12 73.296 7.757 4-0.79050 0.36772-0.04332 0.10370-0.93470 0.97972 0 263.47 341.65 36.82 263.32 342.01 36.98 0.563 0.94 15.49 332.00 163.20 2 3725 1024 2053 11.09 1 1.000 543688179 1 0.476 7.77 80.32 54.825 270.000 1 -7 -3 15 0.26761 1.7314 4-0.87675 0.50106-0.08245-0.00883-0.86318 0.99959 0 284.22 279.39 5.00 283.80 279.04 5.03 0.629-0.09 15.22 332.00 153.65 2 3864 645 2089 1.51 1 1.000 543689200 -1 0.527 28.53 18.06 54.825 270.000 1 -7 -3 14 2.63049 2.3513 4-0.84791 0.45729-0.06839-0.02515-0.89224 0.99673 0 280.46 277.71 16.64 280.83 278.51 16.16 0.617 0.46 15.32 332.00 157.14 2 3816 723 2072 4.85 1 1.000 543689201 -1 0.520 24.77 16.38 54.825 270.000 1 -7 3 14 6.37586 2.8895 4-0.86225 0.47063-0.07525 0.16751-0.87860 0.98442 0 264.84 356.90 11.02 264.44 356.63 11.09 0.566 0.74 15.27 332.00 155.46 2 3816 754 2001 3.33 1 1.000 543689201 1 0.475 9.15 95.57 54.825 270.000 1 -7 -3 13 10.809 4.182 4-0.81889 0.41317-0.05525-0.03661-0.91583 0.99145 0 278.18 277.89 27.25 278.60 277.97 27.37 0.610 0.84 15.41 332.00 160.32 2 3780 867 2073 8.21 1 1.000 543689202 -1 0.515 22.49 16.56 54.825 270.000 1 -7 3 13 32.017 6.097 4-0.83016 0.42273-0.06019 0.15210-0.90725 0.98239 0 262.48 356.15 23.25 262.19 356.07 23.27 0.559 0.98 15.37 332.00 159.12 2 3780 1061 2004 6.98 1 1.000 543689202 1 0.471 6.78 94.82 54.825 270.000 1 -7 -3 12 46.836 7.543 4-0.78572 0.36317-0.04141-0.05085-0.93753 0.98261 0 277.15 277.23 38.36 277.12 277.38 38.56 0.607 0.95 15.50 332.00 163.66 2 3756 1084 2076 11.57 1 1.000 543689203 -1 0.513 21.45 15.90 54.825 270.000 1 -7 3 12 1.92429 2.1294 4-0.79407 0.37059-0.04481 0.13715-0.93252 0.97653 0 260.85 355.68 35.66 260.76 355.46 35.49 0.554 0.27 15.48 332.00 162.85 2 3756 1001 2012 10.65 1 1.000 543689203 1 0.467 5.16 94.35 54.825 270.000 1 -7 -4 15 13.816 4.345 4-0.87767 0.50268-0.08292-0.03911-0.86214 0.99893 0 287.07 266.60 4.61 286.85 266.34 4.76 0.639 0.65 15.22 332.00 153.53 2 3906 771 2083 1.43 1 1.000 543690224 -1 0.534 31.37 5.27 54.825 270.000 1 -7 -4 14 8.68390 3.6309 4-0.85039 0.45866-0.06954-0.05345-0.88999 0.99578 0 284.41 265.73 15.69 283.88 265.83 15.74 0.630 0.76 15.31 332.00 156.86 2 3859 681 2084 4.72 1 1.000 543690225 -1 0.528 28.71 4.40 54.825 270.000 1 -7 4 14 22.629 5.300 4-0.86878 0.47848-0.07845 0.20106-0.87187 0.97873 0 262.04 370.44 8.35 261.92 370.36 8.80 0.557 0.95 15.25 332.00 154.66 2 3859 1102 2030 2.64 1 1.000 543690225 1 0.466 6.35 109.11 54.825 270.000 1 -7 -4 13 34.528 6.772 4-0.82053 0.41414-0.05596-0.06689-0.91462 0.99011 0 281.57 265.12 26.67 281.66 265.28 26.79 0.621 0.94 15.40 332.00 160.15 2 3823 806 2105 8.04 1 1.000 543690226 -1 0.523 25.87 3.79 54.825 270.000 1 -7 4 13 56.314 6.723 4-0.83627 0.42982-0.06291 0.18527-0.90230 0.97785 0 259.60 369.70 21.02 259.66 369.79 21.16 0.549 0.98 15.36 332.00 158.45 2 3823 1249 2031 6.35 1 1.000 543690226 1 0.461 3.90 108.37 54.825 270.000 1 -7 -4 12 0.30754 2.0268 4-0.78804 0.36774-0.04233-0.08011-0.93617 0.98172 0 279.15 264.52 37.62 280.17 264.71 37.82 0.614 0.20 15.49 332.00 163.43 2 3799 708 2107 11.35 1 1.000 543690227 -1 0.518 23.46 3.19 54.825 270.000 1 -7 4 12 0.00701 1.57013 4-0.80111 0.37872-0.04771 0.17016-0.92807 0.97323 0 258.17 369.13 33.33 258.24 369.17 33.55 0.545 0.04 15.46 332.00 162.15 2 3799 1019 2024 10.07 1 1.000 543690227 1 0.458 2.47 107.80 54.825 270.000 1 -7 -5 15 47.052 7.237 4-0.87870 0.50350-0.08345-0.06929-0.86096 0.99734 0 290.19 253.86 4.16 290.01 253.65 4.16 0.649 0.64 15.21 332.00 153.40 2 3959 883 1979 1.25 1 1.000 543691248 -1 0.540 34.50 -7.47 54.825 270.000 1 -7 -5 14 7.13656 3.3417 4-0.85296 0.46496-0.07075-0.08208-0.88760 0.99442 0 285.99 253.03 14.69 287.05 253.13 14.99 0.636 0.56 15.30 332.00 156.56 2 3912 648 1968 4.50 1 1.000 543691249 -1 0.532 30.30 -8.30 54.825 270.000 1 -7 5 14 48.240 6.768 4-0.87426 0.48298-0.08119 0.23479-0.86596 0.97155 0 259.55 384.67 6.06 259.40 384.41 6.05 0.548 0.90 15.23 332.00 153.97 2 3912 1180 1915 1.81 1 1.000 543691249 1 0.457 3.85 123.34 54.825 270.000 1 -7 -5 13 40.766 7.083 4-0.82295 0.41619-0.05701-0.09652-0.91281 0.98811 0 284.87 252.43 25.82 284.83 252.59 25.88 0.632 0.92 15.40 332.00 159.90 2 3877 785 1952 7.76 1 1.000 543691250 -1 0.529 29.17 -8.90 54.825 270.000 1 -7 5 13 3.82950 2.1837 4-0.84340 0.43690-0.06625 0.21907-0.89624 0.97196 0 257.17 383.69 18.35 257.13 383.83 18.55 0.541 0.51 15.33 332.00 157.66 2 3877 997 1890 5.57 1 1.000 543691250 1 0.452 1.47 122.36 54.825 270.000 1 -7 -5 12 19.356 5.110 4-0.79100 0.36829-0.04353-0.11034-0.93440 0.97917 0 283.38 251.71 36.65 283.32 252.02 36.76 0.627 0.90 15.49 332.00 163.15 2 3854 648 1947 11.03 1 1.000 543691251 -1 0.526 27.68 -9.62 54.825 270.000 1 -7 5 12 8.11150 3.2532 4-0.80635 0.38273-0.04993 0.20361-0.92462 0.96801 0 255.71 383.45 31.57 255.73 383.21 31.15 0.537 0.84 15.44 332.00 161.62 2 3854 1011 1885 9.34 1 1.000 543691251 1 0.449 0.01 122.12 54.825 270.000 1 -7 -6 15 13.214 4.435 4-0.88061 0.50512-0.08443-0.09860-0.85876 0.99494 0 293.51 241.29 3.34 293.29 240.91 3.25 0.660 0.56 15.21 332.00 153.15 2 4023 657 1889 0.98 1 1.000 543692272 -1 0.546 37.81 -20.04 54.825 270.000 1 -8 6 13 19.003 5.212 4-0.81396 0.31962-0.05314 0.23665-0.91937 0.94887 0 286.23 405.95 28.96 286.32 406.10 29.08 0.627 0.90 15.42 332.00 160.84 2 4412 1354 1869 8.72 1 1.000 544740850 1 0.501 30.54 144.62 54.825 270.000 1 -8 6 12 20.944 5.394 4-0.78053 0.26927-0.03933 0.22301-0.94050 0.93896 0 286.53 405.42 40.03 286.29 405.39 40.08 0.628 0.88 15.51 332.00 164.16 2 4407 1376 1864 12.02 1 1.000 544740851 1 0.502 30.83 144.09 54.825 270.000 1 -8 -7 16 1.28837 1.8359 4-0.87593 0.43020-0.08204-0.13247-0.86409 0.98594 0 327.21 234.79 5.35 327.31 234.86 5.64 0.769 0.20 15.22 332.00 153.76 2 4555 841 1794 1.69 1 1.000 544741871 -1 0.609 71.51 -26.54 54.825 270.000 1 -8 -7 15-1.37214 1.2765 4-0.85053 0.38651-0.06961-0.14316-0.88985 0.97848 0 324.91 235.06 15.63 324.95 234.35 15.08 0.761-0.33 15.31 332.00 156.84 2 4520 647 1781 4.52 1 1.000 544741872 -1 0.605 69.21 -26.27 54.825 270.000 1 -8 7 15-0.40667 1.3644 4-0.88039 0.41733-0.08432 0.29800-0.85901 0.94985 0 286.83 422.34 3.43 286.37 422.58 3.59 0.627-0.18 15.21 332.00 153.18 2 4520 1068 1827 1.08 1 1.000 544741872 1 0.496 31.13 161.01 54.825 270.000 1 -8 -7 14 31.830 7.086 4-0.82699 0.34947-0.05879-0.15632-0.90973 0.96988 0 322.88 233.41 24.39 323.27 233.81 24.51 0.755 0.93 15.38 332.00 159.47 2 4495 895 1787 7.35 1 1.000 544741873 -1 0.601 67.18 -27.92 54.825 270.000 1 -8 7 14 19.509 4.811 4-0.85335 0.37438-0.07093 0.28575-0.88724 0.94746 0 285.03 422.20 14.54 284.76 421.89 14.83 0.622 0.95 15.30 332.00 156.51 2 4495 1134 1814 4.45 1 1.000 544741873 1 0.492 29.33 160.87 54.825 270.000 1 -8 -7 13 5.50335 2.6417 4-0.80063 0.30651-0.04751-0.16601-0.92839 0.95882 0 322.21 233.64 33.49 322.24 233.24 33.87 0.752 0.64 15.46 332.00 162.20 2 4480 658 1780 10.16 1 1.000 544741874 -1 0.600 66.51 -27.69 54.825 270.000 1 -8 7 13 9.69301 3.7736 4-0.82231 0.32845-0.05673 0.27024-0.91330 0.94287 0 283.68 420.67 26.05 283.95 421.20 26.09 0.618 0.76 15.40 332.00 159.96 2 4480 1355 1801 7.83 1 1.000 544741874 1 0.491 27.98 159.34 54.825 270.000 1 -8 7 12-1.62230 1.3216 4-0.78830 0.27604-0.04244 0.25606-0.93601 0.93359 0 284.55 420.22 37.53 283.95 420.48 37.25 0.620-0.18 15.49 332.00 163.41 2 4475 1044 1800 11.18 1 1.000 544741875 1 0.492 28.85 158.89 54.825 270.000 1 -8 -8 16 1.47952 1.6604 4-0.87814 0.43030-0.08316-0.16139-0.86160 0.98188 0 331.29 222.13 4.40 330.93 221.85 4.24 0.783 0.55 15.22 332.00 153.47 2 4631 882 1813 1.27 1 1.000 544742895 -1 0.616 75.60 -39.20 54.825 270.000 1 -8 -8 15 10.995 4.015 4-0.85590 0.39385-0.07214-0.17213-0.88483 0.97535 0 328.24 221.62 13.54 328.57 221.34 13.55 0.772 0.87 15.29 332.00 156.21 2 4597 907 1815 4.07 1 1.000 544742896 -1 0.610 72.54 -39.71 54.825 270.000 1 -8 -8 14 49.637 8.477 4-0.83163 0.35389-0.06084-0.18442-0.90607 0.96633 0 326.58 220.64 22.71 326.87 220.80 22.86 0.767 0.94 15.37 332.00 158.96 2 4572 771 1826 6.86 1 1.000 544742897 -1 0.607 70.89 -40.69 54.825 270.000 1 -8 8 14 5.08090 2.7934 4-0.86137 0.38275-0.07483 0.31963-0.87948 0.93878 0 282.16 437.38 11.37 282.31 437.54 11.19 0.611 0.61 15.27 332.00 155.56 2 4572 1409 1822 3.36 1 1.000 544742897 1 0.481 26.46 176.05 54.825 270.000 1 -8 -8 13 3.54000 2.4169 4-0.80423 0.30870-0.04900-0.19608-0.92603 0.95439 0 326.03 220.23 32.28 325.83 220.23 32.11 0.765 0.50 15.45 332.00 161.83 2 4557 667 1824 9.63 1 1.000 544742898 -1 0.606 70.33 -41.10 54.825 270.000 1 -8 8 13 31.422 6.132 4-0.83217 0.33775-0.06108 0.30572-0.90565 0.93511 0 281.49 436.63 22.52 281.53 436.84 22.61 0.609 0.90 15.37 332.00 158.91 2 4557 1168 1820 6.78 1 1.000 544742898 1 0.480 25.79 175.30 54.825 270.000 1 -8 8 12 13.318 4.233 4-0.79985 0.28939-0.04718 0.29219-0.92889 0.92791 0 281.53 436.10 33.75 281.57 436.11 33.95 0.609 0.82 15.46 332.00 162.27 2 4553 1415 1814 10.19 1 1.000 544742899 1 0.480 25.83 174.77 54.825 270.000 1 -8 -9 16 0.23037 1.2870 4-0.88171 0.43398-0.08499-0.19052-0.85747 0.97735 0 334.91 208.78 2.86 334.72 208.67 2.57 0.795 0.10 15.20 332.00 153.01 2 4716 899 1797 0.77 1 1.000 544743919 -1 0.620 79.21 -52.55 54.825 270.000 1 -8 -9 15 43.271 7.774 4-0.86091 0.39819-0.07460-0.20133-0.87993 0.97083 0 332.60 208.10 11.55 332.33 208.17 11.78 0.787 0.72 15.28 332.00 155.62 2 4682 1001 1810 3.53 1 1.000 544743920 -1 0.616 76.91 -53.23 54.825 270.000 1 -8 -9 14 12.078 4.354 4-0.83621 0.35670-0.06289-0.21247-0.90235 0.96168 0 330.90 207.82 21.04 330.64 207.64 20.96 0.781 0.72 15.36 332.00 158.46 2 4657 690 1842 6.29 1 1.000 544743921 -1 0.613 75.20 -53.51 54.825 270.000 1 -8 9 14-1.21770 1.0984 4-0.87218 0.39369-0.08015 0.35686-0.86824 0.92778 0 279.50 454.36 6.94 279.76 453.83 7.04 0.601-0.14 15.24 332.00 154.23 2 4657 1407 1724 2.11 1 1.000 544743921 1 0.469 23.80 193.03 54.825 270.000 1 -8 -9 13-0.20482 1.8129 4-0.81044 0.31509-0.05164-0.22511-0.92183 0.95029 0 329.83 206.60 30.17 329.57 207.07 30.09 0.778 0.12 15.43 332.00 161.20 2 4643 684 1831 9.03 1 1.000 544743922 -1 0.611 74.13 -54.72 54.825 270.000 1 -8 9 13 28.265 5.467 4-0.84312 0.34862-0.06612 0.34194-0.89648 0.92588 0 278.93 453.19 18.46 278.99 453.10 18.60 0.600 0.96 15.33 332.00 157.69 2 4643 1230 1719 5.58 1 1.000 544743922 1 0.468 23.23 191.86 54.825 270.000 1 -8 -9 12 10.984 4.219 4-0.78402 0.27343-0.04072-0.23579-0.93852 0.93744 0 329.30 206.08 38.91 329.18 206.45 39.12 0.776 0.79 15.51 332.00 163.82 2 4638 683 1841 11.74 1 1.000 544743923 -1 0.610 73.60 -55.25 54.825 270.000 1 -8 9 12 6.54641 2.6619 4-0.81064 0.29995-0.05173 0.32785-0.92170 0.92010 0 278.96 452.59 30.11 279.08 452.35 30.14 0.600 0.79 15.43 332.00 161.18 2 4638 1406 1724 9.04 1 1.000 544743923 1 0.468 23.26 191.26 54.825 270.000 1 -8 -10 15 8.48170 3.3374 4-0.86645 0.40411-0.07730-0.22954-0.87431 0.96585 0 336.59 194.61 9.31 336.26 194.80 9.75 0.800 0.68 15.26 332.00 154.94 2 4775 920 1775 2.92 1 1.000 544744944 -1 0.621 80.89 -66.72 54.825 270.000 1 -8 -10 14 6.19605 2.7975 4-0.84341 0.36506-0.06625-0.23990-0.89623 0.95739 0 334.80 194.40 18.35 334.53 194.28 18.81 0.794 0.46 15.33 332.00 157.65 2 4751 938 1776 5.64 1 1.000 544744945 -1 0.618 79.10 -66.93 54.825 270.000 1 -8 -10 13 0.36606 1.6808 4-0.81698 0.32090-0.05443-0.25181-0.91722 0.94571 0 333.99 193.82 27.92 333.47 193.70 27.82 0.791 0.20 15.41 332.00 160.52 2 4737 680 1770 8.35 1 1.000 544744946 -1 0.616 78.29 -67.51 54.825 270.000 1 -8 10 13 2.64139 1.7163 4-0.85480 0.36033-0.07162 0.37729-0.88587 0.91537 0 276.33 469.76 13.97 276.31 470.10 14.04 0.590 0.51 15.30 332.00 156.34 2 4737 1429 1705 4.21 1 1.000 544744946 1 0.456 20.63 208.43 54.825 270.000 1 -8 -10 12 4.58292 2.5346 4-0.79141 0.28122-0.04369-0.26322-0.93415 0.93326 0 333.00 192.79 36.52 333.06 193.09 36.74 0.788 0.55 15.49 332.00 163.11 2 4733 924 1776 11.02 1 1.000 544744947 -1 0.614 77.30 -68.54 54.825 270.000 1 -8 10 12 3.59583 1.9897 4-0.82228 0.31139-0.05671 0.36032-0.91332 0.91202 0 276.79 467.85 26.06 276.44 469.32 25.77 0.591 0.52 15.40 332.00 159.97 2 4733 1415 1717 7.73 1 1.000 544744947 1 0.458 21.09 206.52 54.825 270.000 1 -8 10 11-2.05497 1.0655 4-0.79006 0.26317-0.04315 0.34833-0.93497 0.90407 0 277.85 468.05 36.96 277.44 468.52 37.36 0.594-0.36 15.49 332.00 163.24 2 4738 1396 1715 11.21 1 1.000 544744948 1 0.460 22.15 206.72 54.825 270.000 1 -8 -11 15 9.19986 3.5143 4-0.87058 0.40819-0.07936-0.25791-0.86995 0.95970 0 340.06 180.96 7.61 340.34 181.19 7.46 0.811 0.53 15.24 332.00 154.43 2 4876 956 1757 2.24 1 1.000 544745968 -1 0.624 84.36 -80.37 54.825 270.000 1 -8 -11 14 22.432 6.071 4-0.84857 0.37007-0.06870-0.26838-0.89164 0.95137 0 338.52 180.57 16.38 338.60 180.67 16.41 0.806 0.72 15.32 332.00 157.07 2 4853 950 1748 4.92 1 1.000 544745969 -1 0.621 82.83 -80.76 54.825 270.000 1 -8 -11 13 31.699 7.072 4-0.82442 0.33027-0.05767-0.28020-0.91170 0.94067 0 337.30 179.59 25.30 337.52 180.09 25.32 0.802 0.87 15.39 332.00 159.74 2 4839 983 1754 7.60 1 1.000 544745970 -1 0.619 81.60 -81.74 54.825 270.000 1 -8 11 13 5.36764 1.9833 4-0.86761 0.37293-0.07787 0.41474-0.87311 0.90230 0 273.38 487.92 8.84 273.40 487.94 8.89 0.578 0.75 15.25 332.00 154.80 2 4839 1399 1601 2.67 1 1.000 544745970 1 0.443 17.69 226.59 54.825 270.000 1 -8 -11 12 8.26770 3.4404 4-0.79973 0.28886-0.04714-0.29018-0.92896 0.92832 0 337.44 179.37 33.79 337.09 179.48 34.13 0.802 0.78 15.46 332.00 162.29 2 4834 687 1754 10.24 1 1.000 544745971 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Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 119 0 119 5.9305 1.1614 6.871 35.635 A B C Alpha Beta Gamma Vol 9.4926 23.1189 27.1436 90.000 121.234 90.000 5093.51 0.0065 0.0211 0.0200 0.000 0.019 0.000 10.54 Corrected for goodness of fit: 0.0078 0.0251 0.0238 0.000 0.023 0.000 12.58 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.600 55.944 -116.450 Goniometer zeros (deg): 0.0000 -0.2770 0.0000 -0.4548 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.2139 0.0705 0.0602 -0.1912 0.6264 0.1270 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.10102e+02 4.84080e+02 1.19 3 0 Background pixels updated = 86.85% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 50 .051 36 0.00 0.04 0.00 0.23 0.32 0.22 40.008 6 42 0.71 29 0.77 0.59 0.48 1.000 51 .052 35 -0.05 0.08 0.02 0.40 0.33 0.20 29.575 5 43 0.69 27 0.77 0.59 0.48 1.000 52 .053 16 0.01 0.07 0.00 0.38 0.28 0.30 35.572 5 50 0.67 26 0.77 0.59 0.48 1.000 53 .054 30 0.13 0.02 -0.01 0.47 0.33 0.21 22.302 4 47 0.63 30 0.77 0.59 0.48 1.000 54 .055 31 0.06 0.08 -0.02 0.49 0.35 0.25 21.108 4 42 0.68 30 0.77 0.59 0.48 1.000 55 .056 26 0.14 0.03 0.03 0.43 0.43 0.17 31.168 4 46 0.66 28 0.77 0.59 0.48 1.000 56 .057 27 0.01 0.09 -0.00 0.42 0.41 0.37 35.857 7 30 0.72 34 0.77 0.59 0.48 1.000 57 .058 26 -0.03 0.04 0.01 0.54 0.43 0.24 34.639 4 38 0.64 26 0.77 0.59 0.48 1.000 58 .059 38 0.02 0.13 -0.01 0.36 0.32 0.23 16.360 3 47 0.62 29 0.77 0.59 0.48 1.000 59 .060 31 0.14 0.14 -0.06 0.43 0.34 0.27 20.384 3 42 0.65 27 0.77 0.59 0.48 1.000 Background pixels updated = 86.52% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 60 .061 30 -0.00 0.06 -0.02 0.40 0.30 0.23 35.621 5 27 0.75 25 0.77 0.59 0.48 1.000 61 .062 31 0.14 0.05 0.05 0.36 0.42 0.21 20.800 3 52 0.61 27 0.77 0.59 0.48 1.000 62 .063 22 0.14 -0.03 0.00 0.48 0.30 0.14 25.888 4 32 0.75 25 0.77 0.59 0.48 1.000 63 .064 27 -0.08 -0.01 -0.05 0.37 0.29 0.25 53.018 7 44 0.66 30 0.77 0.59 0.49 1.000 64 .065 27 0.05 0.24 0.04 0.43 0.36 0.25 22.900 3 48 0.64 24 0.77 0.59 0.49 1.000 65 .066 33 0.02 0.08 0.01 0.43 0.32 0.36 29.843 4 55 0.57 26 0.77 0.59 0.49 1.000 66 .067 30 0.06 0.14 0.02 0.38 0.30 0.26 16.964 3 63 0.51 27 0.77 0.59 0.49 1.000 67 .068 28 -0.02 0.05 -0.09 0.39 0.35 0.23 12.110 3 43 0.67 31 0.77 0.59 0.50 1.000 68 .069 31 -0.01 0.12 -0.04 0.35 0.35 0.24 13.837 3 45 0.69 28 0.77 0.59 0.50 1.000 69 .070 30 0.11 0.11 -0.00 0.35 0.36 0.23 20.160 4 43 0.67 24 0.77 0.59 0.50 1.000 70 .071 27 0.04 0.05 -0.04 0.46 0.31 0.24 24.237 5 33 0.71 26 0.77 0.59 0.50 1.000 71 .072 32 0.14 0.10 -0.02 0.39 0.37 0.23 27.985 4 47 0.71 26 0.77 0.59 0.50 1.000 72 .073 23 0.19 -0.03 0.03 0.57 0.34 0.22 25.175 4 48 0.65 31 0.77 0.59 0.50 1.000 73 .074 37 0.09 0.21 0.03 0.42 0.36 0.26 14.639 3 43 0.64 29 0.77 0.59 0.50 1.000 74 .075 29 0.16 0.05 0.05 0.32 0.36 0.18 15.991 3 31 0.69 28 0.77 0.59 0.50 1.000 75 .076 31 0.13 0.13 -0.01 0.34 0.30 0.25 93.570 8 45 0.65 28 0.77 0.59 0.50 1.000 76 .077 26 0.10 0.11 -0.00 0.45 0.32 0.21 23.699 4 38 0.69 26 0.77 0.59 0.51 1.000 77 .078 26 0.09 0.07 -0.06 0.42 0.37 0.26 10.125 2 65 0.57 29 0.77 0.59 0.51 1.000 78 .079 30 0.02 0.07 0.04 0.45 0.46 0.29 8.8633 2 50 0.58 21 0.77 0.59 0.51 1.000 79 .080 35 -0.03 0.20 -0.00 0.40 0.51 0.23 14.616 3 54 0.59 29 0.77 0.59 0.51 1.000 Background pixels updated = 86.80% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 80 .081 32 0.08 0.19 -0.07 0.37 0.40 0.23 14.560 3 31 0.66 24 0.77 0.59 0.51 1.000 81 .082 20 -0.13 0.04 -0.07 0.35 0.30 0.19 26.182 4 50 0.62 28 0.77 0.59 0.51 1.000 82 .083 28 -0.00 -0.03 0.01 0.46 0.47 0.26 23.805 3 57 0.54 28 0.78 0.59 0.51 1.000 83 .084 30 0.01 0.19 -0.06 0.42 0.32 0.30 57.442 5 50 0.60 29 0.78 0.59 0.51 1.000 84 .085 31 0.18 0.13 -0.01 0.42 0.45 0.25 13.711 3 65 0.60 28 0.78 0.59 0.51 1.000 85 .086 27 -0.06 -0.06 -0.09 0.36 0.30 0.26 8.9375 2 56 0.55 25 0.78 0.59 0.51 1.000 86 .087 32 -0.05 -0.10 -0.09 0.37 0.44 0.30 46.319 6 56 0.62 29 0.78 0.59 0.51 1.000 87 .088 36 0.05 0.12 -0.03 0.36 0.35 0.25 20.694 4 50 0.61 27 0.78 0.59 0.51 1.000 88 .089 26 -0.04 0.18 -0.14 0.33 0.33 0.25 21.458 4 35 0.70 28 0.78 0.59 0.51 1.000 89 .090 30 -0.01 0.14 -0.05 0.40 0.47 0.25 10.665 2 60 0.59 27 0.78 0.59 0.51 1.000 90 .091 31 0.12 0.09 -0.01 0.48 0.43 0.36 25.225 5 45 0.64 31 0.78 0.59 0.52 1.000 91 .092 34 -0.03 0.19 -0.05 0.44 0.43 0.29 48.026 6 62 0.60 28 0.78 0.59 0.52 1.000 92 .093 35 -0.04 0.06 0.11 0.45 0.39 0.48 11.735 2 49 0.60 26 0.78 0.59 0.51 1.000 93 .094 28 0.18 0.11 -0.05 0.42 0.43 0.23 34.399 5 43 0.68 25 0.78 0.59 0.52 1.000 94 .095 22 -0.06 0.11 -0.05 0.37 0.30 0.19 8.5644 3 32 0.63 25 0.78 0.59 0.52 1.000 95 .096 29 -0.05 0.01 -0.13 0.47 0.44 0.26 9.7503 2 62 0.55 29 0.78 0.59 0.52 1.000 96 .097 21 0.08 0.21 0.06 0.39 0.33 0.31 9.5789 2 52 0.55 26 0.78 0.59 0.52 1.000 97 .098 35 0.06 0.13 0.01 0.45 0.31 0.26 18.691 3 60 0.57 26 0.78 0.59 0.52 1.000 98 .099 31 0.07 0.13 -0.08 0.46 0.40 0.33 27.805 4 55 0.60 26 0.78 0.59 0.52 1.000 99 .100 33 -0.01 0.15 -0.04 0.51 0.48 0.23 6.8551 2 64 0.59 27 0.78 0.59 0.52 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (261 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 261 0 261 5.9408 1.0618 6.859 39.108 A B C Alpha Beta Gamma Vol 9.4979 23.1356 27.1382 90.000 121.279 90.000 5096.59 0.0041 0.0107 0.0129 0.000 0.012 0.000 6.33 Corrected for goodness of fit: 0.0073 0.0187 0.0225 0.000 0.021 0.000 11.07 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.686 55.973 -116.445 Goniometer zeros (deg): 0.0000 -0.2940 0.0000 -0.4506 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.1733 -0.1120 0.0560 -0.2135 0.6867 0.0183 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 2.54514e+03 2.32436e+03 1.75 6 0 BG snapshot written to ./work/bgsnap01.000 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 391 InitialProfileWt = 0.223 Averaged profile Sum = 0.997794; Maximum = 0.0395267 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 2 4 4 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 1 4 10 12 8 3 1 0 0 0 0 0 1 0 0 0 0 0 0 2 3 3 3 1 0 0 0 2 7 16 19 12 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 2 1 0 0 0 1 5 12 13 7 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 2 4 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 2 1 0 0 0 1 2 2 3 2 1 0 0 0 1 1 2 2 2 1 1 0 0 2 4 8 9 7 3 1 0 0 2 5 10 12 9 4 1 0 0 1 3 7 9 7 3 1 0 0 3 10 27 34 21 7 2 0 0 3 13 37 49 30 10 3 0 0 2 9 27 39 26 9 2 0 0 4 16 47 61 35 11 2 0 1 4 21 70100 59 16 4 1 0 3 15 54 87 54 15 3 1 0 3 12 31 40 23 7 2 0 0 3 15 47 68 41 12 3 0 0 2 11 39 63 41 12 3 1 0 2 5 10 12 7 3 1 0 0 2 6 14 18 12 5 1 0 0 1 4 11 17 12 5 2 0 0 1 1 2 2 2 1 0 0 0 1 2 3 4 3 1 0 0 0 1 2 3 3 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 4 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 11 18 13 5 1 0 0 0 1 3 5 4 2 0 0 0 0 0 0 0 0 0 0 0 0 1 6 23 42 28 8 2 0 0 0 1 5 10 8 2 1 0 0 0 0 0 1 0 0 0 0 0 1 5 18 32 23 8 2 1 0 0 1 4 8 6 3 1 0 0 0 0 0 0 0 0 0 0 0 1 2 6 9 7 4 1 1 0 0 0 2 3 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 88.24% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 100 .101 36 0.10 0.11 -0.08 0.44 0.38 0.24 21.594 4 47 0.63 27 0.78 0.59 0.52 1.000 101 .102 27 0.06 0.14 -0.09 0.51 0.39 0.27 25.316 4 41 0.67 25 0.78 0.59 0.52 1.000 102 .103 18 -0.07 0.11 -0.07 0.53 0.36 0.31 15.285 4 50 0.62 25 0.78 0.59 0.52 1.000 103 .104 33 0.07 0.14 -0.08 0.45 0.35 0.26 11.759 3 48 0.60 28 0.78 0.59 0.52 1.000 104 .105 31 0.13 0.34 0.04 0.40 0.53 0.22 9.3656 2 52 0.56 27 0.78 0.59 0.52 1.000 105 .106 31 0.06 0.14 -0.08 0.41 0.43 0.24 16.583 3 71 0.56 26 0.78 0.59 0.52 1.000 106 .107 27 0.09 0.13 -0.08 0.49 0.45 0.24 25.503 4 37 0.59 27 0.78 0.59 0.52 1.000 107 .108 29 -0.03 0.18 -0.09 0.55 0.37 0.26 23.117 5 38 0.65 30 0.78 0.59 0.52 1.000 108 .109 30 -0.03 0.25 -0.08 0.41 0.46 0.29 24.792 4 40 0.66 27 0.78 0.59 0.52 1.000 109 .110 22 0.10 0.12 -0.04 0.51 0.36 0.26 17.281 2 55 0.56 29 0.78 0.59 0.52 1.000 110 .111 38 0.13 0.16 -0.04 0.47 0.38 0.33 17.809 4 45 0.63 27 0.78 0.59 0.52 1.000 111 .112 34 0.18 0.26 0.02 0.41 0.50 0.29 46.813 5 47 0.59 25 0.78 0.59 0.52 1.000 112 .113 32 0.03 0.25 -0.08 0.40 0.38 0.23 26.624 4 34 0.64 25 0.78 0.59 0.52 1.000 113 .114 24 0.24 0.15 -0.01 0.36 0.39 0.25 15.522 4 46 0.64 31 0.78 0.59 0.52 1.000 114 .115 30 0.07 0.05 -0.01 0.34 0.45 0.30 24.103 4 57 0.57 27 0.78 0.59 0.52 1.000 115 .116 21 0.06 0.26 -0.09 0.45 0.44 0.23 13.346 3 33 0.60 28 0.78 0.59 0.52 1.000 116 .117 31 0.05 0.21 -0.06 0.56 0.46 0.33 18.791 3 52 0.55 27 0.78 0.59 0.52 1.000 117 .118 40 0.13 0.16 -0.02 0.37 0.37 0.22 23.707 4 43 0.67 29 0.78 0.59 0.52 1.000 118 .119 30 0.07 0.22 0.01 0.44 0.50 0.26 12.790 3 50 0.60 26 0.78 0.59 0.52 1.000 119 .120 29 0.08 0.25 -0.01 0.41 0.47 0.27 18.713 3 45 0.62 24 0.78 0.59 0.52 1.000 Background pixels updated = 86.12% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 120 .121 22 0.24 0.25 -0.05 0.56 0.37 0.28 16.289 3 45 0.62 24 0.78 0.59 0.52 1.000 121 .122 32 0.08 0.15 -0.02 0.38 0.43 0.25 30.243 6 31 0.68 29 0.78 0.59 0.52 1.000 122 .123 35 0.06 0.20 0.00 0.61 0.50 0.39 15.258 3 46 0.57 26 0.78 0.59 0.52 1.000 123 .124 25 0.25 0.07 0.08 0.47 0.44 0.25 18.680 3 60 0.49 27 0.78 0.59 0.52 1.000 124 .125 25 0.14 0.05 -0.04 0.50 0.42 0.36 6.9238 2 64 0.49 27 0.78 0.59 0.52 1.000 125 .126 30 0.10 0.18 0.06 0.37 0.41 0.24 33.327 4 43 0.61 26 0.78 0.59 0.52 1.000 126 .127 28 -0.25 0.14 -0.12 0.63 0.35 0.27 26.992 5 54 0.61 31 0.78 0.59 0.52 1.000 127 .128 34 0.04 0.17 -0.05 0.45 0.37 0.35 45.579 6 32 0.68 26 0.78 0.59 0.52 1.000 128 .129 29 0.08 0.16 -0.08 0.38 0.33 0.30 33.834 6 59 0.57 31 0.78 0.59 0.52 1.000 129 .130 37 0.24 0.21 0.07 0.52 0.46 0.30 18.486 4 49 0.61 30 0.78 0.59 0.52 1.000 130 .131 29 0.11 0.18 0.02 0.35 0.42 0.33 23.463 4 48 0.57 27 0.78 0.59 0.52 1.000 131 .132 24 0.31 0.25 0.13 0.48 0.45 0.34 29.029 5 42 0.60 25 0.78 0.59 0.52 1.000 132 .133 16 0.11 0.13 0.08 0.45 0.38 0.27 11.768 2 69 0.50 26 0.78 0.59 0.52 1.000 133 .134 38 0.18 0.13 0.04 0.44 0.37 0.23 15.990 3 39 0.62 28 0.78 0.59 0.52 1.000 134 .135 29 0.16 0.20 -0.03 0.57 0.60 0.37 20.878 4 52 0.60 28 0.78 0.59 0.52 1.000 135 .136 38 0.16 0.20 -0.01 0.44 0.40 0.26 10.659 3 50 0.54 25 0.78 0.59 0.52 1.000 136 .137 30 0.03 0.15 -0.08 0.29 0.41 0.32 46.470 5 27 0.64 26 0.78 0.59 0.52 1.000 137 .138 23 0.13 0.11 -0.09 0.50 0.46 0.26 19.043 4 52 0.58 26 0.78 0.59 0.52 1.000 138 .139 27 0.26 0.26 0.04 0.45 0.45 0.31 20.562 4 37 0.63 27 0.78 0.59 0.52 1.000 139 .140 29 0.24 0.23 0.01 0.55 0.47 0.28 17.386 4 41 0.55 27 0.78 0.59 0.52 1.000 Background pixels updated = 86.82% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 140 .141 29 0.20 0.30 0.04 0.42 0.49 0.32 14.358 3 45 0.55 28 0.78 0.59 0.52 1.000 141 .142 38 0.20 0.17 -0.01 0.46 0.41 0.32 21.356 4 42 0.63 30 0.78 0.59 0.52 1.000 142 .143 29 -0.01 0.22 0.05 0.44 0.45 0.22 13.169 3 41 0.57 29 0.78 0.59 0.52 1.000 143 .144 28 0.04 0.20 -0.05 0.44 0.39 0.24 26.212 5 32 0.63 26 0.78 0.59 0.52 1.000 144 .145 22 0.32 0.17 0.00 0.52 0.47 0.30 30.560 5 50 0.53 28 0.78 0.59 0.52 1.000 145 .146 29 0.05 0.10 0.04 0.48 0.41 0.29 18.941 4 45 0.58 26 0.78 0.59 0.53 1.000 146 .147 33 0.09 0.23 0.01 0.45 0.43 0.24 35.401 5 52 0.63 27 0.78 0.59 0.53 1.000 147 .148 29 -0.07 0.25 0.01 0.39 0.42.12 0.20 0.52 0.32 0.29 26.471 4 49 0.60 27 0.74 0.60 0.51 1.000 537 .538 29 0.10 -0.20 0.20 0.47 0.35 0.30 14.449 3 52 0.52 28 0.74 0.60 0.51 1.000 538 .539 40 0.34 -0.23 0.16 0.50 0.42 0.31 15.487 3 48 0.58 26 0.74 0.60 0.51 1.000 539 .540 27 0.19 -0.19 0.15 0.51 0.45 0.34 12.878 3 44 0.56 25 0.74 0.60 0.51 1.000 Background pixels updated = 86.68% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 540 .541 27 0.34 -0.14 0.05 0.61 0.33 0.33 9.5229 3 56 0.53 33 0.74 0.60 0.51 1.000 541 .542 28 0.31 -0.11 0.28 0.50 0.33 0.40 9.5264 2 61 0.49 28 0.74 0.60 0.51 1.000 542 .543 38 0.21 -0.05 0.19 0.50 0.40 0.31 10.257 2 63 0.49 27 0.74 0.60 0.51 1.000 543 .544 24 0.25 -0.10 0.16 0.61 0.38 0.38 33.209 5 58 0.59 28 0.74 0.60 0.51 1.000 544 .545 30 0.22 0.09 0.17 0.51 0.42 0.32 11.315 2 70 0.49 25 0.74 0.60 0.51 1.000 545 .546 32 0.42 -0.07 0.18 0.72 0.46 0.34 11.040 3 47 0.50 28 0.73 0.60 0.51 1.000 546 .547 28 0.41 -0.27 0.23 0.65 0.48 0.44 22.508 5 46 0.57 30 0.73 0.60 0.51 1.000 547 .548 28 0.29 -0.07 0.20 0.46 0.44 0.31 16.345 3 50 0.53 29 0.73 0.60 0.51 1.000 548 .549 33 0.31 -0.11 0.24 0.56 0.38 0.33 12.221 3 36 0.53 24 0.73 0.60 0.51 1.000 549 .550 24 0.19 0.04 0.08 0.44 0.37 0.27 3.7492 2 71 0.41 28 0.73 0.60 0.51 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 7.7416 1.0220 5.262 40.696 A B C Alpha Beta Gamma Vol 9.5847 23.4699 27.6780 90.000 121.553 90.000 5305.68 0.0035 0.0111 0.0105 0.000 0.007 0.000 6.07 Corrected for goodness of fit: 0.0078 0.0251 0.0238 0.000 0.016 0.000 13.70 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.248 56.229 -116.402 Goniometer zeros (deg): 0.0000 -0.5412 0.0000 -0.1463 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 1.9005 0.5021 0.0977 0.4470 0.4816 -0.1404 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.95996e+03 5.52790e+03 2.26 3 0 Background pixels updated = 87.38% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 550 .551 30 0.44 -0.05 0.08 0.59 0.50 0.27 36.636 5 40 0.65 27 0.73 0.60 0.51 1.000 551 .552 28 0.19 -0.07 0.15 0.67 0.61 0.33 7.0158 2 57 0.40 26 0.73 0.60 0.51 1.000 552 .553 29 0.35 -0.20 0.16 0.54 0.38 0.33 9.9571 2 48 0.55 25 0.73 0.60 0.51 1.000 553 .554 34 0.32 -0.06 0.17 0.57 0.42 0.36 10.676 2 59 0.49 26 0.73 0.60 0.51 1.000 554 .555 29 0.34 -0.03 0.11 0.59 0.65 0.30 10.226 3 62 0.55 26 0.73 0.60 0.51 1.000 555 .556 30 0.27 -0.12 0.03 0.43 0.40 0.27 22.461 4 67 0.51 30 0.73 0.60 0.51 1.000 556 .557 34 0.44 -0.07 0.15 0.71 0.47 0.30 17.778 3 56 0.52 26 0.73 0.60 0.51 1.000 557 .558 27 0.34 -0.18 0.17 0.54 0.38 0.27 30.789 5 41 0.62 28 0.73 0.60 0.51 1.000 558 .559 23 0.29 -0.03 0.06 0.58 0.43 0.52 17.888 3 61 0.50 23 0.73 0.60 0.51 1.000 559 .560 29 0.44 -0.26 0.23 0.69 0.47 0.36 20.030 4 38 0.60 29 0.73 0.60 0.50 1.000 Background pixels updated = 86.87% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 560 .561 36 0.30 -0.08 0.14 0.71 0.46 0.30 9.6226 2 56 0.50 30 0.73 0.60 0.51 1.000 561 .562 34 0.39 -0.16 0.17 0.58 0.38 0.29 14.841 3 44 0.57 28 0.73 0.60 0.51 1.000 562 .563 39 0.48 -0.14 0.13 0.73 0.46 0.28 19.099 4 38 0.55 25 0.73 0.60 0.51 1.000 563 .564 30 0.37 -0.13 0.20 0.61 0.43 0.38 17.386 3 50 0.58 25 0.73 0.60 0.51 1.000 564 .565 26 0.30 -0.24 0.10 0.58 0.46 0.27 27.742 5 46 0.57 28 0.73 0.60 0.51 1.000 565 .566 32 0.27 -0.17 0.17 0.54 0.31 0.31 14.450 3 50 0.58 25 0.73 0.60 0.51 1.000 566 .567 28 0.33 -0.08 0.16 0.63 0.58 0.33 15.734 3 46 0.42 26 0.73 0.60 0.51 1.000 567 .568 29 0.17 -0.17 0.10 0.50 0.37 0.22 18.032 3 55 0.56 27 0.73 0.60 0.51 1.000 568 .569 33 0.44 -0.18 0.13 0.72 0.45 0.32 13.689 3 48 0.47 26 0.73 0.60 0.51 1.000 569 .570 21 0.17 -0.16 0.10 0.50 0.37 0.28 8.2766 2 81 0.40 28 0.73 0.60 0.51 1.000 570 .571 24 0.44 -0.20 0.19 0.64 0.40 0.34 13.733 3 42 0.56 25 0.73 0.60 0.51 1.000 571 .572 31 0.44 -0.22 0.09 0.61 0.42 0.30 8.7663 2 68 0.47 31 0.74 0.60 0.51 1.000 572 .573 33 0.33 -0.27 0.13 0.48 0.42 0.26 33.288 5 55 0.57 31 0.74 0.60 0.51 1.000 573 .574 34 0.40 -0.23 0.08 0.65 0.51 0.29 38.461 5 56 0.56 27 0.73 0.60 0.51 1.000 574 .575 26 0.27 -0.11 0.14 0.74 0.44 0.26 8.9014 2 58 0.46 26 0.74 0.60 0.51 1.000 575 .576 31 0.43 -0.02 0.18 0.66 0.47 0.45 9.5561 2 55 0.52 29 0.74 0.60 0.51 1.000 576 .577 37 0.30 0.06 0.06 0.47 0.52 0.24 6.9796 2 76 0.46 26 0.74 0.60 0.51 1.000 577 .578 30 0.14 -0.18 0.07 0.78 0.68 0.28 8.9404 2 53 0.53 27 0.74 0.60 0.51 1.000 578 .579 30 0.36 -0.08 0.06 0.56 0.42 0.32 16.415 4 50 0.58 28 0.74 0.60 0.51 1.000 579 .580 27 0.29 -0.12 0.06 0.50 0.41 0.28 8.7227 2 52 0.47 25 0.74 0.60 0.51 1.000 Background pixels updated = 87.44% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 580 .581 33 0.27 -0.07 0.08 0.42 0.43 0.25 10.460 2 61 0.51 31 0.74 0.60 0.51 1.000 581 .582 33 0.49 -0.24 0.13 0.74 0.44 0.42 21.566 4 42 0.50 22 0.74 0.60 0.51 1.000 582 .583 29 0.41 -0.19 0.08 0.68 0.51 0.37 7.4630 2 66 0.39 27 0.74 0.60 0.51 1.000 583 .584 38 0.38 -0.08 0.05 0.60 0.46 0.35 18.302 4 50 0.54 30 0.74 0.60 0.51 1.000 584 .585 31 0.28 -0.13 0.15 0.58 0.41 0.29 6.5410 2 58 0.47 25 0.73 0.60 0.51 1.000 585 .586 32 0.43 -0.15 0.19 0.73 0.49 0.36 16.375 3 72 0.37 25 0.73 0.60 0.51 1.000 586 .587 21 0.32 -0.13 0.03 0.53 0.43 0.36 23.560 4 62 0.56 25 0.73 0.60 0.51 1.000 587 .588 32 0.39 -0.12 0.10 0.65 0.47 0.25 8.9479 2 53 0.50 29 0.73 0.60 0.51 1.000 588 .589 28 0.28 -0.12 0.09 0.53 0.33 0.30 10.646 3 64 0.44 30 0.73 0.60 0.51 1.000 589 .590 27 0.41 -0.19 0.10 0.56 0.38 0.26 33.836 4 56 0.55 24 0.73 0.60 0.51 1.000 590 .591 32 0.47 -0.09 0.10 0.68 0.33 0.34 20.904 4 44 0.55 27 0.73 0.60 0.51 1.000 591 .592 35 0.21 -0.13 0.08 0.47 0.39 0.25 9.2209 2 60 0.50 28 0.73 0.60 0.51 1.000 592 .593 35 0.32 -0.21 0.16 0.69 0.43 0.32 10.697 2 54 0.48 24 0.73 0.60 0.51 1.000 593 .594 35 0.38 -0.19 0.05 0.64 0.38 0.27 11.304 2 54 0.48 29 0.73 0.60 0.51 1.000 594 .595 31 0.31 -0.12 0.08 0.55 0.40 0.23 25.931 4 52 0.60 27 0.73 0.60 0.51 1.000 595 .596 26 0.54 -0.15 0.06 0.76 0.39 0.32 9.1231 2 65 0.44 22 0.73 0.60 0.51 1.000 596 .597 25 0.35 -0.21 0.05 0.65 0.42 0.35 14.461 3 68 0.44 26 0.73 0.60 0.51 1.000 597 .598 28 0.44 -0.25 0.14 0.62 0.46 0.36 36.059 4 54 0.49 26 0.73 0.60 0.51 1.000 598 .599 22 0.34 -0.07 0.08 0.58 0.47 0.29 6.3303 2 68 0.44 26 0.73 0.60 0.51 1.000 599 .600 30 0.45 -0.12 0.18 0.74 0.43 0.34 6.1148 2 53 0.45 30 0.73 0.60 0.51 1.000 ................ Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (375 input reflections)... Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 375 0 375 7.7431 0.9962 5.261 41.796 A B C Alpha Beta Gamma Vol 9.5868 23.5063 27.6730 90.000 121.559 90.000 5313.81 0.0034 0.0108 0.0105 0.000 0.007 0.000 6.02 Corrected for goodness of fit: 0.0079 0.0253 0.0246 0.000 0.016 0.000 14.08 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Eulerian angles (deg): -13.244 56.238 -116.366 Goniometer zeros (deg): 0.0000 -0.5560 0.0000 -0.1256 Crystal translations (pixels): -0.0454 0.0999 0.0859 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 2.1503 0.2816 0.0955 0.4599 0.4958 -0.2762 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 6.43788e+03 5.93913e+03 2.34 3 0 BG snapshot written to ./work/bgsnap01.005 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1728 InitialProfileWt = 0.000 Averaged profile Sum = 0.995131; Maximum = 0.0393571 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 1 4 7 6 3 1 0 0 0 0 0 1 1 1 0 0 0 0 1 4 7 6 3 1 0 0 1 3 11 24 23 10 2 1 0 0 0 1 1 1 1 0 0 0 0 2 6 10 8 3 1 0 0 1 4 17 34 31 12 3 1 0 0 0 1 1 1 1 0 0 0 0 1 5 7 5 2 1 0 0 1 3 12 22 17 6 2 1 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 0 2 4 7 5 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 1 1 0 0 1 2 3 3 2 1 1 0 0 1 1 2 2 2 1 1 0 0 2 6 13 14 6 2 1 0 0 2 6 14 17 9 3 1 0 0 1 3 9 12 8 3 1 0 1 4 18 49 55 23 5 1 0 1 4 17 56 73 33 7 1 0 0 2 9 35 52 25 6 2 0 1 6 26 67 74 30 6 1 0 1 5 24 77100 44 9 2 0 0 2 13 49 72 35 7 2 1 1 4 17 38 38 16 4 1 0 1 3 15 42 55 27 6 2 0 0 2 8 27 42 23 6 2 0 0 2 6 11 11 6 2 1 0 0 2 5 12 17 10 3 1 0 0 1 3 9 14 9 3 1 0 0 1 1 2 2 1 1 1 0 0 1 2 3 3 2 1 1 0 0 1 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 3 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 10 18 10 3 1 1 0 0 1 1 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 4 15 25 14 3 1 1 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 2 9 15 10 3 1 1 0 0 0 1 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 6 4 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Background pixels updated = 85.85% kla0040 # File #Ref ErrX ErrY ErrZ RmsX RmsY RmsZ Inorm #Sig %<2s %Ful XSiz YSiz ZSiz Beam 600 .601 27 0.39 0.01 0.11 0.76 0.34 0.30 13.404 3 59 0.40 31 0.73 0.60 0.51 1.000 601 .602 31 0.50 -0.11 0.12 0.75 0.37 0.35 30.208 5 32 0.62 24 0.73 0.60 0.51 1.000 602 .603 47 0.36 -0.17 0.08 0.67 0.41 0.29 27.802 4 53 0.52 26 0.73 0.60 0.51 1.000 603 .604 16 0.45 -0.30 -0.03 0.68 0.50 0.30 20.968 3 44 0.52 24 0.73 0.60 0.51 1.000 604 .605 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.73 0.60 0.51 1.000 605 .606 0 0.00 0.00 0.00 0.00 0.00 0.00 0 0 0 0.00 0 0.73 0.60 0.51 1.000 Requested number of frames processed: kla00401.606 : Profile average over all regions Fractional threshold = 0.050 Blend = F #Contributing = 1745 InitialProfileWt = 0.000 Averaged profile Sum = 0.995096; Maximum = 0.0394306 !Averaged profile: Section 1->3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 2 1 1 0 0 0 1 4 7 6 3 1 0 0 0 0 0 1 1 1 0 0 0 0 1 3 6 5 3 1 0 0 1 3 11 23 22 9 2 1 0 0 0 1 1 1 1 0 0 0 0 2 6 10 8 3 1 0 0 1 4 16 32 29 11 3 1 0 0 0 1 1 1 1 0 0 0 0 1 5 7 5 2 1 0 0 1 3 12 21 16 6 2 1 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 0 0 0 0 1 4 6 5 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 !Averaged profile: Section 4->6 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 2 1 1 1 0 0 1 2 3 3 2 1 1 0 0 1 1 2 2 2 1 1 0 0 2 6 12 13 6 2 1 0 0 2 6 14 17 9 3 1 0 0 1 3 9 13 8 3 1 0 1 4 18 47 53 22 5 1 0 1 4 17 56 73 33 7 1 0 0 2 9 36 53 26 6 2 0 1 6 25 65 71 29 6 1 0 1 5 24 78100 44 8 2 0 0 2 13 51 74 35 7 2 1 1 4 17 37 37 16 4 1 0 1 3 15 43 55 26 6 2 0 0 2 8 28 43 23 6 2 0 0 2 6 10 11 5 2 1 0 0 2 5 12 17 10 3 1 0 0 1 3 9 14 9 3 1 0 0 1 1 2 2 1 1 1 0 0 1 2 3 3 2 1 1 0 0 1 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 !Averaged profile: Section 7->9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 5 3 2 1 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 11 19 11 3 1 1 0 0 1 2 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 1 4 16 27 14 4 1 1 0 0 1 2 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 1 2 9 16 10 3 1 1 0 0 0 1 3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3 6 4 2 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Overall Integration Statistics ("*" => excluded from output) Spots with rescanned pixels: 0 Total rescanned pixels: 0 Minimum pixel ceiling(frame): 465 0.809 0.62 .12 .18 .17 .43 .53 .40 72.894 770 107 713 711 0.0 102.008 13.65 2.03 0.408 0.170 6.0 0.442 0.754 0.69 .03 .13 .16 .37 .49 .42 145.788 359 54 336 334 0.0 201.078 21.38 2.14 0.366 0.273 8.0 0.525 0.628 0.85-.02 .04 .13 .32 .40 .41 291.575 109 19 103 93 0.0 389.419 35.16 2.34 0.351 0.250 13.0 0.256 0.735 0.00-.10-.09 .07 .29 .38 .49 583.150 29 5 29 23 0.0 768.886 55.38 2.62 0.423 0.219 23.2 0.000 0.897 0.00-.04-.17 .13 .20 .37 .50 1166.300 7 1 7 7 0.0 1563.871 88.64 2.95 0.368 0.368 31.7 0.000 0.487 0.00-.09-.16 .04 .18 .28 .41 2332.600 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 7496 930 5831 6123100.0 0.7366677 0.38 1.69 4.002 -6.357 4.2 1.380 7.396 0.62 .03 .01 .02 .48 .43 .29 1.602 2638 311 2447 2207 42.3 5.658 2.10 1.72 1.223 -0.712 3.1 1.200 2.331 0.74 .11 .08 .08 .45 .41 .28 2.565 3112 299 2846 2565 0.0 12.817 3.32 1.72 0.640 -0.121 2.9 0.342 1.342 0.42 .21 .16 .14 .50 .46 .29 4.109 2008 252 1858 1737 0.0 28.001 5.17 1.81 0.520 0.022 3.4 0.500 1.000 0.85 .18 .20 .18 .49 .52 .34 6.580 1117 153 1023 1014 0.0 49.946 8.63 1.95 0.459 0.074 4.5 0.457 0.998 0.65 .07 .16 .16 .38 .49 .36 10.539 840 115 776 755 0.0 87.809 13.34 2.03 0.457 0.126 7.0 0.000 0.819 0.00 .00 .07 .13 .34 .43 .39 16.880 446 66 414 393 0.0 165.880 20.98 2.12 0.393 0.221 8.6 0.000 0.681 0.00-.05-.02 .08 .31 .36 .46 27.036 142 22 130 125 0.0 300.348 33.33 2.22 0.351 0.241 11.9 0.525 0.653 0.85-.10-.10 .10 .26 .31 .51 43.301 49 6 45 37 0.0 504.165 52.77 2.60 0.376 0.199 19.7 0.256 0.852 0.00-.10-.26 .05 .21 .35 .57 69.352 15 2 14 11 0.0 1162.630 84.98 2.78 0.406 0.253 35.3 0.000 0.676 0.00-.09-.27-.01 .15 .36 .47 111.076 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 363 51 187 363 33.6 30.757 7.31 1.80 0.015 0.001 0.1 0.000 0.026 0.00 .07 .15 .08 .44 .47 .32 0.030 346 42 201 346 27.7 32.019 7.56 1.82 0.046 0.010 0.2 0.000 0.085 0.00 .05 .08 .07 .44 .42 .31 0.060 372 66 255 372 27.4 31.593 7.36 1.81 0.074 0.008 0.4 0.000 0.145 0.00 .09 .09 .12 .42 .44 .34 0.090 392 56 326 392 32.9 24.940 6.20 1.77 0.104 0.026 0.5 0.000 0.215 0.00 .08 .10 .11 .41 .42 .31 0.120 374 50 374 374 34.2 27.862 7.20 1.78 0.136 0.055 0.7 0.089 0.280 5.15 .08 .05 .11 .46 .44 .32 0.150 342 57 342 342 34.8 31.129 7.75 1.80 0.167 0.095 0.8 0.258 0.329 0.94 .08 .08 .11 .46 .43 .32 0.180 325 59 325 325 37.8 27.701 7.01 1.79 0.197 0.070 0.9 0.717 0.388 1.54 .10 .09 .11 .43 .42 .31 0.210 363 53 363 363 30.6 25.226 6.26 1.80 0.226 0.104 1.0 0.000 0.457 0.00 .10 .10 .07 .42 .45 .29 0.240 389 57 389 389 30.8 31.174 7.56 1.77 0.255 0.156 1.2 0.168 0.507 0.11 .06 .09 .09 .44 .47 .32 0.270 413 64 413 413 28.8 40.327 9.11 1.80 0.287 0.229 1.6 0.423 0.566 1.76 .09 .07 .11 .44 .43 .33 0.300 447 49 447 447 29.8 35.612 8.05 1.81 0.315 0.259 1.8 0.000 0.632 0.00 .12 .06 .10 .45 .42 .32 0.330 474 65 474 474 23.0 44.835 9.64 1.80 0.346 0.306 2.2 0.305 0.687 0.00 .07 .08 .11 .44 .43 .33 0.360 496 81 496 496 21.0 38.804 8.31 1.80 0.375 0.333 2.3 0.000 0.745 0.00 .08 .09 .12 .47 .43 .35 0.390 543 76 543 543 22.8 35.196 7.63 1.81 0.404 0.366 2.1 0.289 0.807 0.00 .09 .11 .14 .48 .44 .32 0.420 652 103 652 652 18.6 41.711 8.29 1.83 0.437 0.392 2.7 0.330 0.872 23.88 .12 .08 .14 .48 .46 .33 0.450 793 96 793 793 14.4 54.653 9.82 1.85 0.467 0.434 3.4 0.441 0.932 0.57 .10 .15 .13 .45 .46 .33 0.480 906 134 906 906 13.6 67.153 11.45 1.87 0.494 0.476 4.2 0.295 0.990 0.00 .10 .10 .16 .44 .44 .35 0.510 353 52 353 353 33.4 14.631 3.89 1.72 0.522 0.294 1.7 0.000 1.046 0.00 .16 .05 .10 .52 .43 .31 0.540 257 31 257 257 51.4 8.699 2.83 1.71 0.553 0.124 1.3 0.428 0.933 0.63 .10 .07 .06 .47 .43 .28 0.570 6367 914 5485 6367 75.6 5.432 2.35 1.77 2.580 -2.706 7.2 0.896 5.169 0.71 .03 .02 .04 .45 .42 .30 0.600 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 5645 790 5637 5645 73.8 6.352 2.68 1.80 2.482 -2.739 8.0 1.248 5.253 0.74 .02 .03 .04 .45 .42 .30 -0.460 107 8 107 107 52.3 15.292 4.67 1.74 0.439 -0.470 1.5 1.136 0.939 1.27 .06 .05 .10 .53 .39 .30 -0.420 134 14 134 134 46.3 9.844 3.29 1.80 0.399 -0.415 1.1 0.000 0.816 0.00 .00 .09 .06 .42 .41 .31 -0.380 122 15 122 122 52.5 13.280 4.35 1.72 0.357 -0.378 1.2 0.000 0.699 0.00 .04 .03 .10 .47 .39 .38 -0.340 108 13 108 108 52.8 15.499 4.55 1.74 0.315 -0.325 1.0 0.305 0.629 0.00 .10 .03 .07 .43 .41 .31 -0.300 130 19 130 130 52.3 21.788 6.82 1.73 0.276 -0.283 1.1 0.679 0.540 1.24 .04 .04 .07 .44 .43 .29 -0.260 138 19 138 138 44.9 19.689 5.73 1.78 0.239 -0.245 1.0 0.000 0.502 0.00 .07 .08 .03 .41 .42 .29 -0.220 159 25 159 159 41.5 23.516 6.48 1.83 0.203 -0.206 0.9 0.717 0.399 1.54 .08 .11 .07 .41 .44 .26 -0.180 183 34 183 183 46.4 15.028 4.37 1.77 0.165 -0.169 0.5 0.335 0.335 0.00 .08 .03 .10 .43 .41 .30 -0.140 217 20 217 217 35.9 24.627 6.30 1.78 0.121 -0.123 0.5 0.000 0.236 0.00 .11 .10 .11 .45 .45 .35 -0.100 210 35 210 210 31.4 29.284 7.24 1.80 0.076 -0.077 0.4 0.000 0.149 0.00 .09 .07 .09 .42 .42 .30 -0.060 217 24 217 217 30.4 28.958 6.95 1.80 0.040 -0.040 0.2 0.000 0.085 0.00 .06 .11 .09 .46 .42 .31 -0.020 233 33 118 233 36.5 30.296 7.47 1.82 0.009 0.000 0.0 0.000 0.020 0.00 .06 .13 .07 .43 .46 .32 0.020 259 36 259 259 25.9 34.364 7.79 1.81 0.042 0.042 0.2 0.000 0.074 0.00 .05 .10 .06 .43 .45 .31 0.060 296 50 296 296 25.7 30.697 6.97 1.80 0.080 0.080 0.4 0.000 0.149 0.00 .09 .11 .12 .39 .45 .34 0.100 273 45 273 273 31.9 26.894 6.75 1.79 0.120 0.120 0.6 0.089 0.238 5.15 .09 .05 .13 .45 .40 .31 0.140 301 45 301 301 28.6 39.613 9.35 1.79 0.160 0.160 1.0 0.258 0.306 0.94 .06 .10 .12 .47 .47 .32 0.180 284 52 284 284 30.6 28.343 6.78 1.77 0.200 0.200 1.0 0.000 0.395 0.00 .12 .09 .13 .42 .42 .33 0.220 354 53 354 354 26.3 33.215 7.61 1.80 0.242 0.242 1.3 0.168 0.486 0.11 .08 .10 .09 .43 .48 .30 0.260 425 65 425 425 22.8 41.990 9.01 1.80 0.284 0.284 1.6 0.409 0.552 3.25 .09 .09 .12 .45 .44 .34 0.300 487 55 487 487 23.2 41.072 8.75 1.83 0.321 0.322 2.0 0.000 0.640 0.00 .11 .07 .10 .45 .43 .32 0.340 527 88 527 527 16.7 49.973 10.05 1.81 0.359 0.359 2.6 0.000 0.722 0.00 .08 .10 .13 .44 .43 .34 0.380 582 86 582 582 14.8 42.230 8.31 1.82 0.400 0.400 2.5 0.289 0.802 0.00 .12 .12 .14 .49 .44 .33 0.420 777 125 777 777 13.4 44.982 8.44 1.83 0.442 0.442 2.9 0.355 0.873 0.57 .13 .11 .14 .46 .47 .33 0.460 2799 407 2797 2799 39.1 36.055 8.45 1.76 0.497 0.497 2.6 0.471 0.986 0.64 .10 .07 .11 .47 .43 .32 0.500 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6019 923 3362 6019 65.1 8.163 2.85 1.72 0.161 0.037 0.5 0.407 0.335 1.19 .07 .05 .06 .46 .42 .30 1.000 3300 433 2609 3300 33.4 14.823 3.99 1.72 0.360 0.168 1.4 0.728 0.628 0.20 .12 .09 .10 .49 .44 .30 2.000 1561 218 1460 1561 30.6 24.559 5.61 1.79 0.430 0.172 2.4 0.617 0.856 0.58 .11 .10 .12 .46 .46 .33 3.000 778 99 756 778 35.3 32.279 7.36 1.87 0.467 0.119 3.515.943 0.871 0.31 .03 .08 .09 .42 .46 .33 4.000 645 99 634 645 29.6 42.252 9.02 1.90 0.493 0.180 4.5 0.653 0.875 0.62 .03 .10 .12 .40 .48 .36 5.000 461 70 454 461 34.9 56.315 11.47 1.92 0.477 0.163 5.5 5.594 1.081 0.00 .01 .08 .11 .39 .42 .35 6.000 355 58 352 355 36.3 58.498 12.26 1.92 0.527 0.134 6.5 0.442 1.094 0.69-.03 .05 .09 .41 .40 .34 7.000 266 46 264 266 41.0 55.838 12.32 1.95 0.604 0.125 7.5 0.000 1.073 0.00 .01 .03 .09 .40 .44 .36 8.000 193 30 192 193 38.3 65.086 13.81 2.00 0.611 0.095 8.4 0.000 0.985 0.00-.03 .03 .09 .41 .39 .36 9.000 166 25 166 166 34.3 78.386 15.85 1.99 0.594 0.112 9.5 0.256 1.214 0.00-.06 .04 .06 .38 .37 .34 10.000 166 21 166 166 41.6 54.792 13.79 1.99 0.755 -0.067 10.5 0.000 1.535 0.00-.01 .01 .07 .37 .40 .34 11.000 105 9 105 105 34.3 88.539 17.65 2.00 0.651 0.071 11.5 0.000 1.131 0.00-.03 .11 .01 .36 .35 .31 12.000 90 14 90 90 31.1 92.855 19.50 1.99 0.641 0.159 12.5 0.000 1.235 0.00-.02-.05 .14 .41 .38 .41 13.000 77 7 77 77 50.6 81.330 21.51 1.99 0.627 -0.032 13.5 0.000 3.321 0.00-.03 .04 .05 .34 .38 .31 14.000 71 14 71 71 45.1 76.790 19.47 1.97 0.745 0.005 14.5 0.000 1.077 0.00-.03-.02 .10 .37 .42 .35 15.000 49 8 49 49 51.0 53.945 16.58 2.03 0.930 -0.326 15.5 0.000 1.712 0.00 .00-.02 .03 .35 .38 .36 16.000 41 5 41 41 48.8 86.017 21.88 1.99 0.747 -0.144 16.5 0.000 0.761 0.00 .10 .04 .11 .42 .37 .32 17.000 39 6 39 39 59.0 62.890 18.91 2.06 0.924 -0.266 17.5 0.00010.315 0.00 .07 .11-.06 .35 .39 .33 18.000 52 7 52 52 34.6 75.992 20.14 2.05 0.920 -0.182 18.5 0.00011.325 0.00-.04-.02 .13 .40 .41 .36 19.000 43 4 43 43 55.8 36.974 12.34 2.02 1.561 -1.005 19.5 8.653 7.561 0.86 .02 .04 .12 .36 .36 .30 20.000 32 3 32 32 46.9 83.940 22.37 1.96 0.913 -0.189 20.5 0.000 1.211 0.00-.05 .08-.01 .46 .39 .28 21.000 27 2 27 27 44.4 121.405 31.96 2.05 0.672 -0.037 21.5 0.000 0.556 0.00 .01-.06 .08 .29 .39 .35 22.000 31 5 31 31 41.9 100.828 25.92 2.05 0.863 -0.107 22.4 0.000 1.762 0.00-.04 .00 .12 .33 .35 .36 23.000 24 3 24 24 50.0 22.010 10.40 1.96 2.258 -1.737 23.6 0.00010.885 0.00-.01-.04-.00 .29 .35 .29 24.000 376 47 360 376 52.4 59.890 23.57 2.11 1.987 -1.379 59.3 0.525 3.620 0.85-.02-.05 .04 .36 .39 .31 25.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 17863 2156 10365 14967 48.2 22.666 6.52 1.76 0.573 0.000 4.1 0.546 1.063 0.72 .09 .08 .08 .46 .44 .31 1.000 kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 410 2 408 4 42.0 44.398 12.93 1.88 0.040 0.000 0.5 0.000 0.077 0.00 .20-.12 .19 .52 .42 .42 1.000 Coverage Statistics kla0040 ...1.1(1): component 1 in sample 1 (component 1 in kla00401.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.616 1374 1386 99.13 1.83 0.561 415 29.94 0.561 17.75 20.8 to 1.283 2698 2756 97.90 1.84 0.569 769 27.90 0.589 7.64 30.1 to 1.120 3901 4117 94.75 1.83 0.571 1045 25.38 0.582 5.22 39.0 to 1.018 5013 5465 91.73 1.81 0.572 1276 23.35 0.583 3.65 46.7 to 0.945 6047 6806 88.85 1.80 0.572 1468 21.57 0.580 2.97 54.9 to 0.889 7021 8127 86.39 1.78 0.573 1639 20.17 0.590 2.46 57.3 to 0.845 7958 9501 83.76 1.77 0.573 1794 18.88 0.580 2.07 62.6 to 0.808 8855 10831 81.76 1.75 0.573 1929 17.81 0.596 1.72 67.2 to 0.777 9707 12173 79.74 1.74 0.573 2048 16.82 0.557 1.44 71.5 to 0.750 10365 13511 76.72 1.72 0.573 2156 15.96 0.627 1.10 77.0 0.-(20=$ ;0"%<;$#4#:&'1=55219 & 0>65>7&>+!&!<&4;!0.02)#4,)&8<>4! (4?70,*=5=7/'70-2- : 9 *+ >>4=34!>.+#6!*=8!,(?.#:9'. /1$,72&).3": 6> 0/.!&'.&2%?..'6% 659" 7>)(.0# 1 (6# .0+1' -"%>*!.!;%7! 2($60;3%!" /4.0:4.$7!8#.&+8$+61)1-7*%2&."94>&)97"9%/&!.>'';5=> 7..? (>>7 Rjfg|d{tzc>7supnrk0)(ru#?6)2!ud~yrd.zypnth|zq>{dzkH`ij0}xnht3~c `8sryslf.qlg}ca|=rqck.6.qnsdA2&HJT)Nv~rvt`lzro.LN9w|#Rottbf+#.ox48:1}rod}ngsq 13|`7{btcls,2 !an >g,{;.sbkn!fnku0&32,%wjxgp.odvVkqqkvnp##07Wrjru{rbbh9$riftykod5(>9&8$00#-2!0Vo``akk||8yrcd{~p2N0Y R,=`ulKe7L!pmgqx09M#cxwB >#'*e5:)}#98lb/ro"%yquuy1+6`10)|YI9()+$b#<*ai42&r:u^h*|,2z)mv^u$r ind{p5elHZ,qA& 03lwt *,t/cvrM7)i3ko{ir,4?8{{ cpin1_~yh3(3/"9}}tut4ezxnkqgi{`e:) 6Ulfktdfztp*dZxedfk0`x|do{ml)O0>7&% "3 ]559#6Q|px`. 9C>< {|nt ".;4rb6J Z?F86z5;]: A+d{liex?0Z/`od|~zt{z&n`"uku`|e=/F=ch}bo|anw.{w9fx~}0Bgftsctix`,Qe~cebB40Sculde~e04).=Hvv{f82BBK'@oty -)<>Rwed54YgnvdYrc.00BkcdSOs -3Min72Af&89:$ld0"3.41,% 106.33 4A' %! 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'70 Bdk{w|op~`:xox_ls"fwj}uf|-,0+!"5%<$ bi-#'%>6#Awqb03Bks" Ebq_2 [y|O1 Ec`Z.4JncX (RotH Ai~Z Fnwu{5+]o$!-.m>&Pd{%RSdj.S]xo(TSpc6#\frm0<26>1+<068.&-&7 0&06, 3*+()"0?'3.5!;&7 (0(610.6+'&>+;=&76-."-5"305 #&=%/2%36'$# #>5:!(.68 !216( 0.0/$1>< 2 1>-2 -0+*4-48 .71?!. /36 ='84)0-52 -:/<4?%';494*50("!.5) 0 EYckjtvuss7gipkhq3kngkttj(#(!6<%>(w``'$ # .6 :!&Kyr{&#Kq{>>@cd^99E|kY7&JrbD7$^zuL.%FlcK.-DmbY Gvl|{11Ggg+%>,w9,Fav?7;Pwt IOmd"cSyf'PFgx:,Zean .3;:3$<=4/2#5*.:/$<016,5.1$.528(9.7!<07?1"9#82.0.2:3#?.+4$ 547!4),6$ -1 0.#;5/ ,55('.5',7 .34$;$>; 5-1-17>#4<341 -5 7 9 5.35458 2.3237 4-0.81564 0.52008-0.05385 0.26839-0.91818 0.96315 0 184.62 397.50 28.38 184.44 397.39 28.42 0.340 0.85 15.42 332.00 160.67 2 3051 1054 1868 8.53 1 1.000 541596150 1 0.300 -71.07 136.17 54.825 270.000 1 -5 -8 11 73.518 7.082 4-0.86670 0.60343-0.07742-0.16746-0.87405 0.98027 0 235.16 200.12 9.21 235.06 200.03 9.22 0.484 0.58 15.26 332.00 154.91 2 3235 1241 2047 2.77 1 1.000 541597172 -1 0.424 -20.54 -61.21 54.825 270.000 1 -5 -8 10 33.448 5.509 4-0.83138 0.55211-0.06073-0.18463-0.90628 0.98183 0 232.18 199.33 22.80 232.08 199.46 22.84 0.476 0.85 15.37 332.00 158.99 2 3192 791 2027 6.85 1 1.000 541597173 -1 0.417 -23.51 -62.00 54.825 270.000 1 -5 8 10 9.77680 2.5555 4-0.87962 0.59948-0.08392 0.32975-0.85991 0.93534 0 183.68 413.58 3.77 183.30 413.07 3.78 0.337 0.91 15.21 332.00 153.28 2 3192 1349 1766 1.14 1 1.000 541597173 1 0.295 -72.02 152.25 54.825 270.000 1 -5 -8 9 3.69846 2.3594 4-0.79117 0.49564-0.04360-0.20162-0.93429 0.97924 0 230.19 198.80 36.60 230.00 198.84 36.63 0.470 0.60 15.49 332.00 163.13 2 3163 946 2017 10.99 1 1.000 541597174 -1 0.413 -25.50 -62.53 54.825 270.000 1 -5 8 9 27.478 4.052 4-0.83113 0.53586-0.06062 0.30553-0.90647 0.95118 0 181.18 412.50 22.89 181.20 412.56 22.73 0.331 0.96 15.37 332.00 159.02 2 3163 1356 1795 6.82 1 1.000 541597174 1 0.290 -74.52 151.17 54.825 270.000 1 -5 -9 11 20.299 4.382 4-0.87270 0.60920-0.08041-0.19497-0.86767 0.97396 0 238.77 187.06 6.72 238.56 186.88 6.73 0.495 0.36 15.24 332.00 154.17 2 3355 1084 2024 2.02 1 1.000 541598196 -1 0.430 -16.92 -74.27 54.825 270.000 1 -5 -9 10 58.073 6.360 4-0.83864 0.55939-0.06408-0.21177-0.90032 0.97571 0 235.60 186.22 20.13 235.58 186.30 20.08 0.486 0.78 15.35 332.00 158.19 2 3313 946 2041 6.03 1 1.000 541598197 -1 0.423 -20.10 -75.11 54.825 270.000 1 -5 -9 9 96.785 8.076 4-0.80043 0.50555-0.04742-0.22853-0.92851 0.97352 0 233.41 185.52 33.55 233.50 185.68 33.62 0.479 0.94 15.46 332.00 162.22 2 3286 1340 2039 10.08 1 1.000 541598198 -1 0.418 -22.29 -75.81 54.825 270.000 1 -5 9 9 116.894 7.049 4-0.84966 0.55460-0.06921 0.34482-0.89065 0.93565 0 177.64 428.28 15.97 177.69 428.31 16.01 0.321 0.98 15.31 332.00 156.94 2 3286 2022 1752 4.80 1 1.000 541598198 1 0.279 -78.06 166.95 54.825 270.000 1 -5 9 8 34.626 3.761 4-0.79387 0.48264-0.04473 0.32023-0.93265 0.94720 0 177.10 427.57 35.73 177.03 427.63 35.84 0.320 0.96 15.48 332.00 162.87 2 3272 1404 1746 10.75 1 1.000 541598199 1 0.278 -78.60 166.24 54.825 270.000 1 -5 -10 11 16.889 3.491 4-0.87896 0.61605-0.08358-0.22207-0.86067 0.96655 0 241.88 173.75 4.05 242.14 173.52 3.90 0.504 0.18 15.21 332.00 153.37 2 3484 802 1961 1.17 1 1.000 541599220 -1 0.434 -13.82 -87.58 54.825 270.000 1 -5 -10 10 21.789 4.409 4-0.84823 0.57013-0.06854-0.23772-0.89195 0.96858 0 239.01 172.90 16.52 239.16 172.94 17.00 0.496 0.60 15.32 332.00 157.10 2 3444 823 1980 5.10 1 1.000 541599221 -1 0.428 -16.69 -88.43 54.825 270.000 1 -5 -10 9 2.06439 2.0121 4-0.81003 0.51452-0.05147-0.25515-0.92212 0.96686 0 237.20 172.18 30.32 237.07 172.31 30.27 0.491 0.28 15.43 332.00 161.24 2 3417 945 2017 9.08 1 1.000 541599222 -1 0.424 -18.49 -89.15 54.825 270.000 1 -5 10 9 187.306 8.767 4-0.86920 0.57390-0.07865 0.38513-0.87143 0.91632 0 173.83 444.83 8.18 173.82 444.71 8.19 0.311 0.98 15.25 332.00 154.60 2 3417 2708 1702 2.46 1 1.000 541599222 1 0.267 -81.86 183.50 54.825 270.000 1 -5 10 8 81.215 5.648 4-0.81535 0.50408-0.05373 0.35951-0.91839 0.93298 0 173.37 443.78 28.48 173.21 444.03 28.53 0.310 0.98 15.42 332.00 160.69 2 3404 2054 1687 8.56 1 1.000 541599223 1 0.267 -82.33 182.45 54.825 270.000 1 -5 -11 10 66.342 6.922 4-0.85593 0.57683-0.07215-0.26486-0.88480 0.96044 0 242.83 159.26 13.52 242.80 159.31 13.58 0.507 0.53 15.29 332.00 156.21 2 3583 1268 1995 4.07 1 1.000 541600245 -1 0.433 -12.87 -102.07 54.825 270.000 1 -5 -11 9 1.98897 2.0552 4-0.82088 0.52657-0.05611-0.27955-0.91436 0.95974 0 240.26 159.16 26.55 240.70 158.67 26.59 0.499 0.49 15.40 332.00 160.12 2 3557 1000 1985 7.98 1 1.000 541600246 -1 0.428 -15.44 -102.17 54.825 270.000 1 -5 -11 8 15.938 4.425 4-0.78242 0.47047-0.04009-0.29690-0.93943 0.95426 0 240.01 158.09 39.42 239.50 158.00 39.67 0.499 0.93 15.51 332.00 163.98 2 3544 1061 1972 11.90 1 1.000 541600247 -1 0.427 -15.68 -103.23 54.825 270.000 1 -5 11 8 24.888 3.479 4-0.83923 0.52764-0.06435 0.40155-0.89981 0.91407 0 169.03 461.41 19.91 168.90 461.21 19.94 0.298 0.98 15.35 332.00 158.12 2 3544 1977 1632 5.98 1 1.000 541600247 1 0.254 -86.67 200.08 54.825 270.000 1 -5 -12 10 95.092 8.244 4-0.86549 0.58669-0.07683-0.29046-0.87530 0.95130 0 246.45 145.47 9.70 246.49 145.37 9.87 0.518 0.36 15.26 332.00 155.06 2 3729 1376 1922 2.96 1 1.000 541601269 -1 0.437 -9.25 -115.85 54.825 270.000 1 -5 -12 9 6.45430 2.8907 4-0.83181 0.53716-0.06092-0.30765-0.90593 0.95041 0 244.09 144.13 22.65 244.39 144.73 22.61 0.511 0.66 15.37 332.00 158.94 2 3704 1024 1926 6.78 1 1.000 541601270 -1 0.432 -11.60 -117.20 54.825 270.000 1 -5 -12 8 23.794 5.064 4-0.79501 0.48394-0.04520-0.32267-0.93194 0.94640 0 243.15 143.90 35.35 243.16 144.07 35.45 0.508 0.87 15.47 332.00 162.76 2 3692 1052 1927 10.64 1 1.000 541601271 -1 0.430 -12.54 -117.43 54.825 270.000 1 -5 12 8 138.988 7.083 4-0.86517 0.55367-0.07667 0.44441-0.87563 0.88998 0 164.03 479.48 9.83 163.92 479.32 9.89 0.285 0.97 15.26 332.00 155.10 2 3692 2821 1569 2.97 1 1.000 541601271 1 0.240 -91.66 218.15 54.825 270.000 1 -5 12 7 20.383 2.464 4-0.80582 0.47847-0.04967 0.41708-0.92497 0.90887 0 165.27 478.30 31.74 165.17 478.35 31.82 0.288 0.97 15.44 332.00 161.67 2 3692 2025 1575 9.55 1 1.000 541601272 1 0.243 -90.43 216.97 54.825 270.000 1 -5 -13 10 0.57221 1.2910 4-0.87503 0.59526-0.08158-0.31651-0.86510 0.94102 0 250.67 131.22 5.73 250.24 131.07 5.83 0.530 0.13 15.23 332.00 153.87 2 3881 1029 1904 1.75 1 1.000 541602293 -1 0.442 -5.02 -130.11 54.825 270.000 1 -5 -13 9-0.86837 1.1914 4-0.84354 0.54887-0.06631-0.33077-0.89612 0.94148 0 247.84 130.90 18.30 248.11 130.42 18.33 0.522-0.22 15.33 332.00 157.64 2 3858 1007 1910 5.50 1 1.000 541602294 -1 0.436 -7.85 -130.43 54.825 270.000 1 -5 -13 8 4.91455 2.5346 4-0.80839 0.49770-0.05078-0.34691-0.92324 0.93787 0 246.62 129.92 30.87 246.87 129.74 30.93 0.518 0.63 15.44 332.00 161.41 2 3846 1261 1912 9.28 1 1.000 541602295 -1 0.434 -9.08 -131.41 54.825 270.000 1 -5 13 7 3.42755 1.0123 4-0.83763 0.51073-0.06353 0.46130-0.90117 0.88557 0 159.48 497.30 20.51 159.47 497.53 20.87 0.273 0.80 15.35 332.00 158.30 2 3846 1985 1340 6.26 1 1.000 541602296 1 0.227 -96.22 235.97 54.825 270.000 1 -5 -14 9 3.77784 2.0110 4-0.85560 0.56013-0.07200-0.35648-0.88511 0.93044 0 252.10 115.91 13.66 251.87 115.69 13.74 0.534 0.38 15.29 332.00 156.25 2 4017 1021 1846 4.12 1 1.000 541603318 -1 0.441 -3.60 -145.42 54.825 270.000 1 -5 -14 8 27.770 4.992 4-0.82277 0.51188-0.05693-0.37227-0.91295 0.92764 0 250.59 114.77 25.88 250.61 114.98 26.10 0.529 0.68 15.40 332.00 159.91 2 4006 1387 1840 7.83 1 1.000 541603319 -1 0.437 -5.11 -146.56 54.825 270.000 1 -5 -14 7 4.39690 2.2215 4-0.78574 0.45882-0.04140-0.38708-0.93752 0.92160 0 250.10 114.39 38.36 250.23 114.26 38.45 0.528 0.64 15.50 332.00 163.66 2 4006 1048 1835 11.54 1 1.000 541603320 -1 0.436 -5.60 -146.94 54.825 270.000 1 -5 -15 9 17.125 3.806 4-0.86775 0.57272-0.07793-0.38143-0.87296 0.91816 0 255.64 100.48 8.78 255.65 100.45 8.88 0.544 0.25 15.25 332.00 154.78 2 4181 1429 1808 2.66 1 1.000 541604342 -1 0.443 -0.05 -160.85 54.825 270.000 1 -5 -15 8 15.379 3.850 4-0.83632 0.52499-0.06294-0.39703-0.90226 0.91631 0 254.40 99.43 21.00 254.37 99.73 20.98 0.540 0.55 15.35 332.00 158.45 2 4170 1352 1816 6.30 1 1.000 541604343 -1 0.440 -1.30 -161.90 54.825 270.000 1 -5 -15 7 17.404 4.319 4-0.80261 0.47467-0.04833-0.41222-0.92710 0.91108 0 254.50 98.53 32.82 253.96 99.00 33.13 0.540 0.70 15.45 332.00 162.00 2 4171 1358 1810 9.94 1 1.000 541604344 -1 0.440 -1.19 -162.80 54.825 270.000 1 -5 -16 9 0.78170 1.2874 4-0.87963 0.58434-0.08392-0.40643-0.85989 0.90449 0 259.42 84.46 3.76 259.44 84.64 3.69 0.554 0.06 15.21 332.00 153.28 2 4350 1321 1764 1.11 1 1.000 541605366 -1 0.445 3.72 -176.87 54.825 270.000 1 -5 -16 8 7.45944 2.5429 4-0.85096 0.53954-0.06981-0.42008-0.88946 0.90423 0 258.32 84.07 15.46 258.11 83.92 15.59 0.551 0.36 15.31 332.00 156.79 2 4339 1105 1755 4.68 1 1.000 541605367 -1 0.442 2.63 -177.26 54.825 270.000 1 -5 -16 7 7.21198 2.6819 4-0.81844 0.49191-0.05505-0.43409-0.91616 0.90057 0 257.36 83.57 27.41 257.68 83.13 27.51 0.548 0.69 15.41 332.00 160.37 2 4340 1070 1754 8.25 1 1.000 541605368 -1 0.440 1.67 -177.76 54.825 270.000 1 -5 -16 6 14.690 3.965 4-0.78282 0.43927-0.04025-0.45136-0.93920 0.89172 0 258.28 81.47 39.30 258.13 82.33 39.37 0.551 0.86 15.51 332.00 163.94 2 4351 1144 1758 11.81 1 1.000 541605369 -1 0.441 2.59 -179.86 54.825 270.000 1 -5 -17 8 17.890 3.984 4-0.86566 0.55455-0.07691-0.44385-0.87513 0.89015 0 262.00 67.42 9.63 261.84 67.42 9.90 0.561 0.30 15.26 332.00 155.04 2 4512 1501 1720 2.97 1 1.000 541606391 -1 0.443 6.31 -193.91 54.825 270.000 1 -5 -17 7 55.250 6.211 4-0.83516 0.50789-0.06242-0.45883-0.90322 0.88710 0 261.48 66.30 21.42 261.38 66.61 21.60 0.560 0.61 15.36 332.00 158.58 2 4513 1521 1719 6.48 1 1.000 541606392 -1 0.442 5.79 -195.03 54.825 270.000 1 -5 -17 6-0.60775 1.1305 4-0.80265 0.45941-0.04835-0.47351-0.92707 0.88078 0 262.04 65.17 32.81 261.79 65.79 33.28 0.561 0.00 15.45 332.00 161.99 2 4523 1369 1705 9.98 1 1.000 541606393 -1 0.442 6.34 -196.16 54.825 270.000 1 -5 -18 8 0.90960 0.9569 4-0.87919 0.56749-0.08370-0.46824-0.86040 0.87426 0 265.73 49.78 3.95 265.55 50.13 3.89 0.571 0.23 15.21 332.00 153.34 2 4689 1350 1662 1.17 1 1.000 541607415 -1 0.443 10.03 -211.55 54.825 270.000 1 -5 -18 7 1.59328 1.3004 4-0.85173 0.52481-0.07017-0.48109-0.88875 0.87314 0 265.01 49.36 15.17 265.03 49.33 15.41 0.569 0.07 15.31 332.00 156.70 2 4689 1451 1640 4.62 1 1.000 541607416 -1 0.442 9.31 -211.97 54.825 270.000 1 -5 -18 6 0.85810 1.1737 4-0.81988 0.47621-0.05567-0.49647-0.91510 0.86770 0 265.56 47.93 26.90 265.42 48.43 26.89 0.570-0.03 15.40 332.00 160.22 2 4700 1334 1631 8.07 1 1.000 541607417 -1 0.442 9.86 -213.40 54.825 270.000 1 -5 -18 5 7.41717 2.2217 4-0.78748 0.42960-0.04211-0.50995-0.93650 0.85984 0 266.14 46.95 37.80 266.67 47.53 38.26 0.572 0.76 15.50 332.00 163.49 2 4720 1383 1620 11.48 1 1.000 541607418 -1 0.443 10.45 -214.38 54.825 270.000 1 -5 -19 7 8.62280 2.3629 4-0.86784 0.54008-0.07798-0.50459-0.87286 0.85674 0 268.99 30.80 8.74 268.61 31.11 8.91 0.579 0.31 15.25 332.00 154.77 2 4869 1380 1534 2.67 1 1.000 541608440 -1 0.442 13.29 -230.53 54.825 270.000 1 -5 -19 6 48.518 5.409 4-0.83997 0.49706-0.06468-0.51846-0.89919 0.85310 0 269.06 29.47 19.64 268.94 30.20 20.20 0.579 0.62 15.34 332.00 158.04 2 4879 1558 1529 6.06 1 1.000 541608441 -1 0.441 13.37 -231.86 54.825 270.000 1 -5 -19 5 9.17097 2.5038 4-0.80658 0.44764-0.05002-0.53203-0.92446 0.84672 0 269.88 29.06 31.49 270.17 29.24 31.42 0.581 0.78 15.44 332.00 161.60 2 4898 1674 1501 9.43 1 1.000 541608442 -1 0.442 14.18 -232.26 54.825 270.000 1 -6 0 13 2.91758 2.4479 4-0.86650 0.54894-0.07732 0.07655-0.87426 0.99658 0 242.24 309.38 9.29 242.44 309.78 9.74 0.501 0.55 15.26 332.00 154.94 2 3273 919 2088 2.92 1 1.000 542637554 -2 0.438 -13.46 48.05 54.825 270.000 1 -6 0 12 294.199 14.172 4-0.83055 0.49541-0.06036 0.06056-0.90694 0.99763 0 239.49 309.38 23.11 239.41 309.27 23.13 0.493 0.97 15.37 332.00 159.08 2 3224 1848 2119 6.94 1 1.000 542637555 -2 0.432 -16.21 48.05 54.825 270.000 1 -6 0 11 161.704 10.523 4-0.79131 0.44041-0.04365 0.04316-0.93421 0.99452 0 237.33 308.51 36.55 237.26 308.71 36.66 0.487 0.97 15.49 332.00 163.12 2 3188 1552 2103 11.00 1 1.000 542637556 -2 0.428 -18.37 47.18 54.825 270.000 1 -6 -1 13 30.359 5.608 4-0.86344 0.54366-0.07583 0.04611-0.87739 0.99866 0 245.58 297.42 10.54 245.25 296.94 10.55 0.512 0.80 15.27 332.00 155.31 2 3280 989 2083 3.16 1 1.000 542638578 -1 0.447 -10.11 36.09 54.825 270.000 1 -6 1 13 0.62823 1.6157 4-0.86818 0.54926-0.07815 0.10842-0.87250 0.99355 0 239.65 322.59 8.60 239.70 322.76 8.49 0.493 0.21 15.25 332.00 154.73 2 3280 915 2024 2.55 1 1.000 542638578 1 0.431 -16.05 61.26 54.825 270.000 1 -6 -1 12 9.18239 3.6677 4-0.82956 0.49404-0.05992 0.02863-0.90772 0.99898 0 242.78 296.26 23.46 242.24 296.43 23.73 0.503 0.88 15.38 332.00 159.19 2 3231 940 2094 7.12 1 1.000 542638579 -1 0.441 -12.92 34.93 54.825 270.000 1 -6 1 12 33.487 5.686 4-0.83324 0.49769-0.06156 0.09269-0.90478 0.99529 0 236.84 322.52 22.13 236.65 322.25 22.09 0.485 0.95 15.36 332.00 158.79 2 3231 846 2086 6.63 1 1.000 542638579 1 0.425 -18.86 61.20 54.825 270.000 1 -6 -1 11 4.50569 2.8376 4-0.79079 0.43944-0.04344 0.01281-0.93453 0.99523 0 240.46 295.95 36.72 240.09 295.86 37.04 0.497 0.72 15.49 332.00 163.17 2 3196 682 2083 11.11 1 1.000 542638580 -1 0.436 -15.24 34.62 54.825 270.000 1 -6 1 11 47.196 6.544 4-0.79413 0.44326-0.04484 0.07500-0.93248 0.99303 0 234.62 321.52 35.64 234.49 321.69 35.86 0.479 0.98 15.48 332.00 162.84 2 3196 885 2066 10.76 1 1.000 542638580 1 0.420 -21.08 60.19 54.825 270.000 1 -6 -2 13 82.347 7.780 4-0.86250 0.54350-0.07537 0.01492-0.87835 0.99963 0 248.10 284.54 10.92 248.14 284.20 10.93 0.519 0.69 15.27 332.00 155.43 2 3302 996 2118 3.28 1 1.000 542639602 -1 0.453 -7.60 23.21 54.825 270.000 1 -6 2 13 18.969 4.615 4-0.87314 0.55371-0.08063 0.14254-0.86719 0.98893 0 237.37 336.28 6.54 237.00 335.90 6.78 0.486 0.86 15.23 332.00 154.11 2 3302 991 2018 2.03 1 1.000 542639602 1 0.423 -18.33 74.95 54.825 270.000 1 -6 -2 12 46.501 6.733 4-0.82875 0.49395-0.05957-0.00172-0.90835 0.99938 0 245.19 283.68 23.75 245.14 283.69 23.91 0.511 0.95 15.38 332.00 159.28 2 3253 846 2102 7.17 1 1.000 542639603 -1 0.447 -10.51 22.35 54.825 270.000 1 -6 2 12 14.795 4.243 4-0.83711 0.50240-0.06329 0.12458-0.90160 0.99199 0 233.71 335.37 20.70 233.94 335.41 20.58 0.476 0.93 15.35 332.00 158.36 2 3253 964 2053 6.18 1 1.000 542639603 1 0.416 -21.98 74.04 54.825 270.000 1 -6 -2 11 150.936 10.393 4-0.79021 0.43939-0.04321-0.01830-0.93488 0.99514 0 242.99 283.01 36.91 243.00 283.12 37.00 0.505 0.94 15.49 332.00 163.22 2 3217 1194 2147 11.10 1 1.000 542639604 -1 0.442 -12.71 21.68 54.825 270.000 1 -6 2 11 336.529 14.830 4-0.79779 0.44683-0.04634 0.10727-0.93020 0.99057 0 231.88 334.72 34.43 231.78 334.84 34.57 0.471 0.96 15.47 332.00 162.48 2 3217 2355 2068 10.37 1 1.000 542639604 1 0.412 -23.82 73.39 54.825 270.000 1    #   #)&!  #" $!& "%$$$  !! !"  $"!            !(! $"!  !## !   ! !" # !! $#%)  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kla00404 SITEID xray UDel TITLE kla0040 CHEM C$8H52N6BFe3CoI CELL 46.4887 9.4740 23.1597 90.0000 90.8736 90.0000 10199.182 CELLSD 0.0096 0.0019 0.0057 0.0220 0.0104 0.0112 4.370 ORT1 0.2553738E-04 -0.3861834E-01 0.4018538E-01 ORT2 -0.2142888E-01 0.8637509E-02 0.7880766E-03 ORT3 -0.1901614E-02 -0.9785283E-01 -0.1578989E-01 ZEROS 0.0000000 -0.0236066 -0.0274455 0.0000 0.0000 0.0000 SOURCE MO 0.71073 0.70930 0.71359 2.00000 50.00 40.00 LIMITS -90.00 35.00 0.00 0.00 0.00 0.00 0.00 0.00 -192.00 12.00 MORPH plate DNSMET ? CCOLOR green CSIZE 0.186 0.154 0.042 ? -73 ADPAR 255.6960 261.3290 5.0130 512 ADCOR 0.5719 0.0474 0.0581 0.1728 0.5760 0.1018 BRAVAIS Monoclinic(b-unique) C MOSAIC 0.86 0.55 SYMM 2/mB 2/mB REF05 ACHS 10 0 2 332.073 327.698 0.000 54.825 97.19 309.78 16344 67.3 0.077721 -0.215133 -0.042838 REF05 ACHS 12 0 2 332.073 329.771 0.000 54.825 105.99 320.09 10428 53.7 0.078146 -0.258198 -0.046838 REF05 ACHS 1 3 6 332.073 328.016 0.000 54.825 148.11 189.28 4151.3 33.9 0.123204 0.012427 -0.383287 REF05 ACHS -7 3 4 332.073 328.701 0.000 54.825 95.11 148.84 3858.5 32.7 0.041441 0.182222 -0.334898 REF05 ACHS 27 1 4 332.073 330.930 0.000 54.825 206.89 368.51 925.39 16.0 0.121434 -0.570437 -0.208449 REF05 ACHS -1 7 9 332.073 328.501 0.000 54.825 242.93 82.33 162.34 6.7 0.088910 0.096860 -0.820953 REF05 ACHS 8 4 8 332.073 329.235 0.000 54.825 211.48 200.47 982.19 16.5 0.166974 -0.126824 -0.528810 REF05 ACHS 3 1 3 332.073 328.171 0.000 54.825 93.79 249.00 3218.0 29.9 0.079156 -0.053374 -0.142690 REF05 ACHS 26 4 8 332.073 331.257 0.000 54.825 286.82 289.90 165.26 6.7 0.167615 -0.516088 -0.566728 REF05 ACHS 17 3 8 332.073 327.501 0.000 54.825 229.88 264.97 485.71 11.6 0.206266 -0.331332 -0.448965 REF05 ACHS 29 1 4 332.073 330.337 0.000 54.825 216.07 379.26 314.35 9.3 0.121805 -0.614252 -0.213128 REF05 ACHS 26 0 2 332.073 331.220 0.000 54.825 168.99 393.31 528.89 12.1 0.079351 -0.560846 -0.076469 REF05 ACHS 19 -1 0 332.073 329.105 0.000 54.825 100.21 388.07 1029.3 16.9 0.035850 -0.421138 0.068301 REF05 ACHS 21 -1 0 332.073 329.385 0.000 54.825 109.44 398.94 772.02 14.6 0.035992 -0.464193 0.064170 REF05 ACHS -9 5 6 332.073 327.190 0.000 54.825 142.39 87.04 338.42 9.7 0.044520 0.246341 -0.559884 REF05 ACHS 9 1 4 332.073 328.042 0.000 54.825 129.03 276.92 1447.7 20.0 0.120398 -0.181789 -0.171076 REF05 ACHS -5 5 7 332.073 327.712 0.000 54.825 168.70 110.21 287.13 8.9 0.085485 0.161395 -0.583628 REF05 ACHS 22 2 6 332.073 330.147 0.000 54.825 217.99 315.56 310.34 9.3 0.164585 -0.451519 -0.328682 REF05 ACHS -8 2 2 332.073 330.528 0.000 54.825 51.60 168.87 1134.5 17.7 -0.000671 0.191909 -0.202623 REF05 ACHS 6 2 5 332.073 330.381 0.000 54.825 142.40 238.46 980.40 16.5 0.121871 -0.106059 -0.278884 REF05 ACHS 25 1 5 332.073 327.274 0.000 54.825 205.53 354.73 253.16 8.4 0.161995 -0.527106 -0.220562 REF05 ACHS 14 0 2 332.073 331.107 0.000 54.825 114.90 330.29 547.08 12.3 0.078416 -0.301122 -0.051080 REF05 ACHS 23 -1 0 332.073 329.292 0.000 54.825 118.60 410.16 105.88 5.4 0.035906 -0.507725 0.060221 REF05 ACHS 10 2 6 332.073 327.445 0.000 54.825 167.93 255.75 168.99 6.8 0.163383 -0.191707 -0.303813 REF05 ACHS -1 1 2 332.073 330.109 0.000 54.825 65.82 230.51 332.72 9.6 0.038462 0.031494 -0.118452 REF05 AHS 10 4 8 332.073 330.122 0.000 54.825 219.41 210.69 663.25 13.5 0.166830 -0.169793 -0.532626 REF05 AHS 13 5 10 332.073 327.122 0.000 54.825 265.39 200.19 213.92 7.7 0.207864 -0.223403 -0.669227 REF05 AHS 3 3 6 332.073 330.122 0.000 54.825 156.52 200.00 1270.8 18.8 0.123886 -0.030591 -0.387515 REF05 AHS 4 4 7 332.073 331.623 0.000 54.825 187.40 182.55 669.38 13.6 0.125716 -0.041305 -0.503842 REF05 AHS 19 1 5 332.073 327.122 0.000 54.825 179.72 324.07 769.11 14.6 0.161541 -0.396987 -0.207586 REF05 AHS -3 7 8 332.073 331.022 0.000 54.825 228.45 73.44 72.111 4.5 0.049183 0.138210 -0.800721 REF05 AHS -3 7 9 332.073 326.823 0.000 54.825 234.02 69.47 56.154 3.9 0.089017 0.139629 -0.816818 REF05 AHS 29 3 8 332.073 327.422 0.000 54.825 280.57 324.54 63.563 4.2 0.205384 -0.589967 -0.473719 REF05 AHS 16 4 8 332.073 331.623 0.000 54.825 243.94 240.59 129.32 6.0 0.166446 -0.299407 -0.545414 REF05 AHS 0 4 7 332.073 328.323 0.000 54.825 170.68 160.93 205.81 7.5 0.124436 0.044083 -0.495341 REF05 AHS 15 3 8 332.073 327.122 0.000 54.825 221.76 255.13 141.59 6.2 0.205601 -0.288222 -0.444939 REF05 AHS -1 5 8 332.073 327.122 0.000 54.825 193.97 131.03 94.029 5.1 0.127062 0.076450 -0.609127 REF05 AHS 21 1 5 332.073 327.422 0.000 54.825 188.03 334.02 177.54 7.0 0.161095 -0.439615 -0.211833 REF05 AHS 4 4 8 332.073 326.823 0.000 54.825 195.21 179.58 134.46 6.1 0.165959 -0.040476 -0.520107 REF05 AHS 11 1 4 332.073 329.522 0.000 54.825 137.51 287.05 324.64 9.5 0.121018 -0.224968 -0.175283 REF05 AHS 5 1 3 332.073 331.622 0.000 54.825 102.42 259.59 425.65 10.8 0.079732 -0.096545 -0.146501 REF05 AHS 14 4 8 332.073 331.322 0.000 54.825 235.55 230.64 73.207 4.5 0.166234 -0.255763 -0.540946 REF05 AHS 19 3 7 332.073 331.623 0.000 54.825 230.44 277.54 62.029 4.1 0.164771 -0.374533 -0.437259 REF05 AHS 14 2 6 332.073 329.223 0.000 54.825 184.23 275.65 76.276 4.6 0.163916 -0.277826 -0.312039 REF05 ACHS -1 1 0 332.073 328.103 90.000 54.825 54.32 234.30 11191 58.7 -0.038337 0.026551 -0.087264 REF05 ACHS -3 1 3 332.073 331.295 90.000 54.825 95.11 258.74 11158 55.6 0.082587 0.072909 -0.131263 REF05 ACHS -1 -3 18 332.073 326.955 90.000 54.825 192.11 504.98 190.75 7.3 0.847892 0.005734 0.013436 REF05 ACHS -2 -2 8 332.073 329.462 90.000 54.825 92.84 386.28 2066.8 23.9 0.404035 0.028243 0.080305 REF05 ACHS -5 3 6 332.073 331.184 90.000 54.825 169.92 226.57 1875.6 22.8 0.123457 0.136643 -0.372844 REF05 ACHS -4 4 3 332.073 328.065 90.000 54.825 153.89 175.27 1295.1 19.4 -0.037215 0.120812 -0.424831 REF05 ACHS -2 6 2 332.073 326.946 90.000 54.825 176.72 106.82 452.98 11.2 -0.156831 0.093743 -0.608929 REF05 ACHS -2 4 1 332.073 329.919 90.000 54.825 127.42 157.46 941.61 16.1 -0.117665 0.075774 -0.395924 REF05 ACHS -4 2 4 332.073 331.267 90.000 54.825 127.61 238.61 1404.5 19.7 0.082842 0.104177 -0.243915 REF05 ACHS 0 6 0 332.073 327.480 90.000 54.825 149.91 86.40 278.63 8.8 -0.236996 0.048752 -0.579464 REF05 ACHS -2 -2 9 332.073 331.326 90.000 54.825 105.45 393.63 645.18 13.4 0.444769 0.029265 0.064242 REF05 ACHS -6 0 14 332.073 328.994 90.000 54.825 206.99 368.27 198.73 7.4 0.567486 0.138457 -0.205511 REF05 ACHS -7 3 8 332.073 327.773 90.000 54.825 195.39 241.93 330.09 9.5 0.204628 0.182062 -0.402055 REF05 ACHS -6 4 9 332.073 330.392 90.000 54.825 221.84 221.98 191.13 7.3 0.204863 0.169155 -0.518103 REF05 ACHS -7 1 9 332.073 326.770 90.000 54.825 171.02 303.52 359.63 10.0 0.325008 0.164103 -0.221470 REF05 ACHS -6 0 10 332.073 327.744 90.000 54.825 162.26 338.95 270.91 8.7 0.405319 0.135011 -0.140912 REF05 ACHS -3 5 2 332.073 326.861 90.000 54.825 159.43 137.55 177.77 7.0 -0.117355 0.106818 -0.508685 REF05 ACHS -3 -1 6 332.073 328.393 90.000 54.825 91.47 339.77 223.13 9.1 0.283839 0.057314 0.016319 REF05 AHS 2 0 -2 332.073 329.482 90.000 54.825 0.00 246.58 427.89 10.9 -0.075508 -0.045625 0.033833 REF05 AHS -8 2 15 332.073 327.723 90.000 54.825 255.09 319.08 547.08 12.3 0.527668 0.200093 -0.415529 REF05 AHS -8 2 11 332.073 327.122 90.000 54.825 211.46 290.57 1211.9 18.3 0.365655 0.196333 -0.349884 REF05 AHS -6 6 10 332.073 327.723 90.000 54.825 269.74 174.23 227.51 7.9 0.165428 0.186811 -0.731102 REF05 AHS -7 3 7 332.073 326.823 90.000 54.825 184.55 234.78 455.02 11.2 0.164196 0.179552 -0.385119 REF05 AHS -5 -1 13 332.073 328.323 90.000 54.825 176.25 390.98 149.44 7.8 0.566011 0.106135 -0.093281 REF05 AHS -5 1 7 332.073 331.023 90.000 54.825 144.69 288.79 595.08 12.8 0.244049 0.119769 -0.191990 REF05 AHS -7 1 11 332.073 328.323 90.000 54.825 192.21 317.41 105.50 6.6 0.404411 0.165154 -0.253686 REF05 AHS -5 -1 11 332.073 327.422 90.000 54.825 153.48 376.40 140.17 6.2 0.486126 0.104784 -0.060655 REF05 AHS -5 -1 10 332.073 326.523 90.000 54.825 141.96 368.78 102.94 5.3 0.444740 0.103901 -0.044754 REF05 AHS -4 2 3 332.073 328.323 90.000 54.825 116.42 230.83 104.33 6.6 0.041957 0.102951 -0.227699 REF05 ACHS -22 4 0 27.927 24.838 0.000 54.825 503.96 19.47 1610.0 21.1 -0.159276 0.516071 -0.353470 REF05 ACHS -1 -1 0 27.927 25.917 0.000 54.825 444.18 275.02 8159.5 47.6 0.036716 0.014038 0.092611 REF05 ACHS 10 -4 -4 27.927 23.621 0.000 54.825 408.75 414.82 2138.6 24.3 -0.008472 -0.257128 0.429254 REF05 ACHS 14 -4 -5 27.927 24.468 0.000 54.825 429.10 447.02 1339.4 19.2 -0.049413 -0.344106 0.436671 REF05 ACHS -24 2 1 27.927 26.963 0.000 54.825 424.34 73.48 939.32 16.1 -0.040612 0.541334 -0.169177 REF05 ACHS -11 1 1 27.927 23.057 0.000 54.825 455.91 173.14 2765.0 27.7 -0.001081 0.251037 -0.099158 REF05 ACHS -18 2 1 27.927 23.798 0.000 54.825 452.80 108.05 1251.1 18.6 -0.040638 0.411911 -0.182546 REF05 ACHS -23 -3 0 27.927 24.699 0.000 54.825 291.62 203.86 586.63 12.7 0.115195 0.470888 0.337749 REF05 ACHS -5 -5 -2 27.927 26.133 0.000 54.825 315.84 339.68 605.82 12.9 0.111839 0.059480 0.528539 REF05 ACHS -7 -5 -2 27.927 25.103 0.000 54.825 307.66 329.03 486.02 11.6 0.111380 0.102781 0.532190 REF05 ACHS -25 1 1 27.927 24.565 0.000 54.825 388.05 97.17 470.24 11.4 -0.001505 0.553481 -0.068790 REF05 ACHS 9 -5 -5 27.927 22.848 0.000 54.825 373.85 432.93 298.65 9.1 -0.010047 -0.246158 0.545725 REF05 ACHS 17 -5 -7 27.927 25.870 0.000 54.825 414.56 502.32 147.77 6.4 -0.091965 -0.419518 0.560853 REF05 ACHS -14 -2 1 27.927 27.353 0.000 54.825 356.90 225.25 845.88 15.3 0.116522 0.286664 0.203208 REF05 ACHS -17 -1 1 27.927 24.373 0.000 54.825 370.13 188.80 655.36 13.5 0.077336 0.361516 0.111021 REF05 ACHS 8 -2 -2 27.927 24.234 0.000 54.825 459.26 354.11 820.95 15.1 -0.005352 -0.192133 0.204125 REF05 ACHS -11 -1 1 27.927 26.131 0.000 54.825 397.27 219.41 700.29 13.9 0.077354 0.231412 0.098081 REF05 ACHS -23 1 1 27.927 23.391 0.000 54.825 397.42 108.46 179.51 7.0 -0.001702 0.510074 -0.073469 REF05 ACHS -2 -4 -2 27.927 22.444 0.000 54.825 355.07 335.74 211.82 7.7 0.073080 0.004731 0.422238 REF05 ACHS -18 -2 1 27.927 26.609 0.000 54.825 339.64 205.34 164.49 6.7 0.115924 0.372751 0.211881 REF05 AHS -13 -5 -2 27.927 23.578 0.000 54.825 282.46 298.57 772.84 14.6 0.111866 0.232523 0.545523 REF05 AHS -23 -5 -2 27.927 23.878 0.000 54.825 239.81 249.34 170.66 6.9 0.111578 0.448699 0.566918 REF05 AHS -16 -6 -2 27.927 27.478 0.000 54.825 244.32 303.16 173.59 6.9 0.150929 0.288073 0.651068 REF05 AHS -22 -6 -2 27.927 27.478 0.000 54.825 218.50 273.57 85.481 4.9 0.151617 0.418466 0.664742 REF05 AHS -15 -5 -1 27.927 27.177 0.000 54.825 275.04 285.50 227.91 7.9 0.152243 0.277403 0.533991 REF05 AHS -22 -4 0 27.927 27.478 0.000 54.825 271.30 228.62 182.36 7.1 0.153869 0.439638 0.434024 REF05 AHS -25 -1 1 27.927 25.678 0.000 54.825 334.01 147.53 249.84 8.3 0.077084 0.534185 0.128493 REF05 AHS -12 -4 -1 27.927 23.578 0.000 54.825 313.17 281.07 319.79 9.4 0.113381 0.221853 0.428566 REF05 AHS -24 -2 1 27.927 27.177 0.000 54.825 313.18 174.84 215.62 7.7 0.116418 0.502898 0.224643 REF05 AHS -22 -4 -1 27.927 23.577 0.000 54.825 270.50 231.58 124.06 5.9 0.112771 0.438373 0.449301 REF05 AHS -4 -4 -1 27.927 27.178 0.000 54.825 346.91 322.10 366.32 10.1 0.113378 0.048691 0.411500 REF05 AHS -18 -4 0 27.927 27.478 0.000 54.825 288.22 248.40 172.72 6.9 0.154662 0.353013 0.425858 REF05 AHS -13 -3 0 27.927 24.478 0.000 54.825 335.06 253.50 254.03 8.4 0.114925 0.254426 0.316215 REF05 AHS -3 -3 -1 27.927 22.678 0.000 54.825 378.13 307.84 331.62 9.6 0.075051 0.036618 0.310510 REF05 AHS -11 -5 -2 27.927 23.878 0.000 54.825 290.60 308.49 96.077 5.1 0.111567 0.190057 0.541676 REF05 AHS -18 -4 -1 27.927 23.278 0.000 54.825 287.53 251.46 99.290 5.2 0.114125 0.351658 0.441675 REF05 AHS -23 -1 1 27.927 25.078 0.000 54.825 343.07 158.00 136.01 6.1 0.076871 0.491049 0.124065 REF05 AHS -11 -3 0 27.927 25.078 0.000 54.825 343.78 263.48 213.98 7.7 0.115248 0.210808 0.311375 REF05 AHS -16 -2 1 27.927 26.878 0.000 54.825 348.19 215.30 167.89 6.8 0.116441 0.329865 0.207769 REF05 AHS -10 -4 -1 27.927 24.177 0.000 54.825 321.49 291.39 114.85 5.6 0.114201 0.177927 0.424981 REF05 AHS -9 -3 0 27.927 25.978 0.000 54.825 352.19 273.57 140.06 6.2 0.115713 0.167627 0.307291 REF05 AHS 0 -4 -2 27.927 24.177 0.000 54.825 363.97 346.80 83.509 4.8 0.072680 -0.038687 0.417945 DATA SPATIAL LINEAR 4075L150 3.0 256.00 256.00 12.000 3136 512 -20000 -10000 0 10000 20000 30000 40000 50000 60000 70000 80000 90000 100000 110000 120000 130000 140000 150000 160000 170000 180000 190000 200000 210000 220000 230000 240000 250000 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