TITL neal054 in P2(1) CELL 1.54178 6.2572 11.763 13.0387 90 96.6572 90 ZERR 2 0.0005 0.0009 0.001 0 0.0027 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O I UNIT 34 46 4 8 2 L.S. 20 PLAN 30 SIZE 0.028 0.099 0.172 TEMP -173.15 CONF BOND $H LIST 6 MORE -1 fmap 2 ACTA WGHT 0.0522 1.0934 FVAR 0.17752 REM REM REM I1 5 1.07140 0.20810 -0.02957 11.00000 0.05034 0.04733 0.03001 = -0.01120 -0.00010 0.00966 O1 4 -0.00416 0.58955 0.43818 11.00000 0.02615 0.02643 0.05111 = -0.00360 0.00350 -0.00321 O2 4 0.44225 0.59324 0.60549 11.00000 0.03306 0.01865 0.02023 = -0.00324 0.00448 0.00713 O3 4 0.59559 0.42702 0.56160 11.00000 0.02790 0.01522 0.02685 = -0.00040 0.00758 0.00440 O4 4 0.48098 0.55008 0.16942 11.00000 0.03379 0.04194 0.02025 = -0.00204 0.00215 0.00231 N1 3 0.07941 0.77008 0.48851 11.00000 0.02037 0.01767 0.03777 = -0.00070 0.00597 -0.00088 H1 2 0.14899 0.81540 0.48779 11.00000 0.01464 N2 3 0.44968 0.55230 0.44097 11.00000 0.02303 0.01584 0.02195 = -0.00319 0.00440 0.00191 C1 1 -0.12451 0.79573 0.52624 11.00000 0.02689 0.02825 0.06497 = 0.00209 0.01218 0.00223 AFIX 137 H1a 2 -0.11625 0.87057 0.55948 11.00000 -1.50000 H1b 2 -0.15577 0.73783 0.57645 11.00000 -1.50000 H1c 2 -0.23917 0.79611 0.46827 11.00000 -1.50000 AFIX 0 C2 1 0.12200 0.66948 0.44870 11.00000 0.01709 0.01613 0.03226 = 0.00477 -0.00122 -0.00300 C3 1 0.34649 0.66167 0.41317 11.00000 0.01960 0.01763 0.02414 = 0.00029 -0.00052 0.00061 H3 2 0.43139 0.72823 0.44095 11.00000 0.01146 C4 1 0.33876 0.66310 0.29555 11.00000 0.03518 0.02150 0.02660 = 0.00410 -0.00082 -0.00091 H4a 2 0.34138 0.73362 0.26999 11.00000 0.01525 H4b 2 0.22022 0.62254 0.27716 11.00000 0.02311 C5 1 0.52327 0.58834 0.27346 11.00000 0.02890 0.03126 0.01779 = 0.00122 0.00318 -0.00641 H5 2 0.65483 0.63729 0.27984 11.00000 0.03689 C6 1 0.52440 0.49430 0.35348 11.00000 0.02662 0.02058 0.02072 = -0.00242 0.00810 -0.00450 H6a 2 0.40892 0.43485 0.32569 11.00000 0.02876 H6b 2 0.67065 0.46713 0.36813 11.00000 0.05313 C7 1 0.50351 0.51670 0.53849 11.00000 0.01839 0.01608 0.02508 = -0.00534 0.00445 -0.00284 C8 1 0.45224 0.56486 0.71663 11.00000 0.04359 0.03136 0.01870 = -0.00372 0.00794 0.00350 C9 1 0.68328 0.54612 0.76294 11.00000 0.04935 0.04202 0.02508 = 0.00113 -0.00509 -0.00114 AFIX 137 H9a 2 0.73742 0.47535 0.73583 11.00000 -1.50000 H9b 2 0.68953 0.54095 0.83824 11.00000 -1.50000 H9c 2 0.77215 0.60994 0.74465 11.00000 -1.50000 AFIX 0 C10 1 0.30825 0.46215 0.72957 11.00000 0.04725 0.04308 0.03533 = 0.00789 0.02378 0.00274 AFIX 137 H10a 2 0.16909 0.47297 0.68786 11.00000 -1.50000 H10b 2 0.28602 0.45428 0.80241 11.00000 -1.50000 H10c 2 0.37728 0.39333 0.70675 11.00000 -1.50000 AFIX 0 C11 1 0.35688 0.67038 0.75908 11.00000 0.08078 0.04280 0.03443 = -0.01016 0.02068 0.01592 AFIX 137 H11a 2 0.44306 0.73673 0.74440 11.00000 -1.50000 H11b 2 0.35678 0.66253 0.83390 11.00000 -1.50000 H11c 2 0.20891 0.68038 0.72649 11.00000 -1.50000 AFIX 0 C12 1 0.54818 0.42475 0.03891 11.00000 0.03959 0.04415 0.02119 = 0.00230 0.00045 -0.00312 H12 2 0.39563 0.43592 0.01953 11.00000 0.07262 C13 1 0.67628 0.34973 -0.00640 11.00000 0.04318 0.04930 0.01689 = -0.00532 0.00047 -0.00156 H13 2 0.62166 0.31263 -0.05751 11.00000 0.02343 C14 1 0.88432 0.32906 0.03821 11.00000 0.04311 0.03080 0.02474 = -0.00346 0.01069 0.00353 C15 1 0.96416 0.38279 0.12965 11.00000 0.02951 0.03200 0.02398 = 0.00094 0.00237 -0.00475 H15 2 1.08980 0.36569 0.16093 11.00000 0.02493 C16 1 0.83246 0.45663 0.17644 11.00000 0.03567 0.03376 0.02207 = -0.00103 0.00714 -0.00808 H16 2 0.87693 0.49653 0.23491 11.00000 0.02863 C17 1 0.62577 0.47845 0.13209 11.00000 0.03201 0.03666 0.02097 = 0.00340 0.00673 -0.00860 HKLF 4 END