TITL neal054_b.res in Pm REM Old TITL neal054 in P2(1) REM SHELXT solution in Pm REM R1 0.105, Rweak 0.049, Alpha 0.094, Orientation as input REM Flack x = 0.446 ( 0.017 ) from Parsons' quotients REM Formula found by SHELXT: C51 N29 O7 I2 CELL 1.54178 6.2520 11.7415 13.0366 90.000 96.740 90.000 ZERR 2.000 0.0004 0.0007 0.0007 0.000 0.002 0.000 LATT -1 SYMM X, -Y, Z SFAC C H N O I UNIT 34 46 4 8 2 TEMP -173.15 SIZE 0.028 0.099 0.172 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 I001 5 0.98640 0.00000 -0.08331 10.50000 0.03015 92.04 I002 5 -0.15255 0.50000 0.97535 10.50000 0.03075 59.73 N003 3 0.46996 0.14937 0.50714 11.00000 0.02614 11.12 N004 3 -0.00105 0.43647 0.44136 11.00000 0.01404 10.49 O005 4 0.36521 0.38343 0.55520 11.00000 0.03428 9.84 N006 3 0.34885 0.29588 0.38261 11.00000 0.07237 9.16 O007 4 0.92410 0.11795 0.50825 11.00000 0.02639 8.85 O008 4 0.40219 0.33737 0.11503 11.00000 0.04399 8.76 N009 3 0.52635 0.22740 0.50698 11.00000 0.01761 8.64 O00A 4 0.20851 0.50000 0.81858 10.50000 0.20620 8.14 N00B 3 0.61503 0.24158 0.22538 11.00000 0.04389 7.78 N00C 3 0.80869 0.04341 0.49517 11.00000 0.02108 7.53 N00D 3 0.44127 0.29171 0.29672 11.00000 0.02962 7.29 N00E 3 0.26190 0.50000 0.70031 10.50000 0.24867 6.93 N00F 3 0.26852 0.45687 0.35385 11.00000 0.03032 6.87 N00G 3 -0.22717 0.40093 0.44863 11.00000 0.09550 6.81 N00H 3 0.36484 0.36740 0.66762 11.00000 0.05025 6.72 N00I 3 0.53098 0.26659 0.07499 11.00000 0.04190 6.72 N00J 3 0.39311 0.13482 0.66307 11.00000 0.13686 6.72 N00K 3 0.59589 0.34581 0.70815 11.00000 0.06787 6.57 C00L 1 0.23061 0.23731 0.70354 11.00000 0.08669 6.41 C00M 1 0.57263 0.04035 0.64839 11.00000 0.03003 6.36 C00N 1 0.71068 0.23171 0.12936 11.00000 0.12324 6.32 C00O 1 0.23389 0.45537 0.23680 11.00000 0.10520 6.26 C00P 1 0.04816 0.36427 0.91562 11.00000 0.05488 6.14 C00Q 1 0.47940 0.24070 -0.01645 11.00000 0.05900 5.69 C00R 1 0.81296 0.10836 -0.01181 11.00000 0.05513 5.68 C00S 1 0.38474 0.29433 -0.08900 11.00000 0.05594 5.64 C00T 1 0.60924 0.14771 -0.05947 11.00000 0.04188 5.63 C00U 1 0.44096 0.38536 0.21743 11.00000 0.02273 5.60 C00V 1 0.48529 0.10969 0.34784 11.00000 0.04885 5.44 C00W 1 0.44452 0.13761 0.77382 11.00000 0.08737 5.36 C00X 1 0.90334 0.16721 0.09496 11.00000 0.10955 5.24 C00Y 1 0.54835 0.05947 0.49595 11.00000 0.12109 5.13 C00Z 1 -0.05307 0.32346 0.82216 11.00000 0.04361 5.10 C010 1 0.58478 0.21202 0.64338 11.00000 0.25020 5.09 C011 1 0.40985 0.18862 0.40574 11.00000 0.01161 5.04 N012 3 0.56474 0.04225 0.18973 11.00000 0.04991 5.01 C013 1 1.03827 0.08260 0.41026 11.00000 0.03464 4.99 C014 1 -0.08109 0.50000 0.81615 10.50000 0.12325 4.69 C015 1 0.08163 0.24692 0.76482 11.00000 0.02628 4.68 C016 1 0.23200 0.20085 0.19299 11.00000 0.12268 4.61 C017 1 1.24165 0.04719 0.38176 11.00000 0.24423 4.49 C018 1 0.45245 0.15660 0.25331 11.00000 0.10293 4.32 C019 1 1.05630 0.00000 -0.08464 11.00000 0.02481 4.19 C01A 1 0.55749 0.15376 0.01627 11.00000 0.15044 3.90 C01B 1 -0.24165 0.56015 1.08900 11.00000 0.18317 3.58 HKLF 4 END