TITL 99SOT048 in P2(1)/c CELL 0.71073 15.521 6.827 13.574 90.00 100.06 90.00 ZERR 4.00 0.003 0.001 0.003 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 48 56 8 12 8 L.S. 4 BOND FMAP 2 PLAN 10 REM OMIT -3 51 OMIT 1 0 0 OMIT 1 1 2 OMIT -8 0 4 OMIT -4 0 16 ACTA WGHT 0.100000 FVAR 0.34513 S1 5 0.179746 0.164649 0.381324 11.00000 0.02074 0.03805 = 0.02340 -0.00091 0.00493 0.00159 S2 5 0.267814 0.216945 0.597046 11.00000 0.02233 0.03842 = 0.02996 -0.00199 -0.00349 0.00116 O1 4 -0.104061 0.236944 0.333274 11.00000 0.01605 0.03812 = 0.01849 -0.00207 0.00079 -0.00130 O2 4 -0.208506 0.131551 0.163249 11.00000 0.02091 0.05119 = 0.02686 -0.00821 0.00577 -0.00505 O3 4 -0.325507 0.260770 0.218079 11.00000 0.01801 0.04371 = 0.03483 -0.00873 -0.00345 0.00366 N1 3 0.094474 0.227591 0.515820 11.00000 0.01782 0.02027 = 0.01836 -0.00036 0.00096 -0.00130 N2 3 0.072358 0.184714 0.344944 11.00000 0.02101 0.03199 = 0.01872 -0.00034 0.00384 0.00043 C1 1 0.065821 0.256485 0.606037 11.00000 0.02679 0.02436 = 0.01662 0.00033 0.00180 -0.00116 AFIX 43 H1 2 0.105361 0.256658 0.666016 11.00000 -1.20000 AFIX 0 C2 1 -0.019824 0.284146 0.605258 11.00000 0.02966 0.02462 = 0.01587 -0.00134 0.00545 -0.00203 AFIX 43 H2A 2 -0.039578 0.304783 0.665279 11.00000 -1.20000 AFIX 0 C3 1 -0.081418 0.282382 0.513256 11.00000 0.01936 0.02499 = 0.02397 0.00038 0.00454 -0.00146 AFIX 43 H3 2 -0.140413 0.304936 0.513873 11.00000 -1.20000 AFIX 0 C4 1 -0.053940 0.247967 0.425456 11.00000 0.02119 0.02022 = 0.01933 0.00190 0.00059 -0.00215 C5 1 0.037479 0.217520 0.424436 11.00000 0.02183 0.01821 = 0.01741 0.00118 0.00045 -0.00119 C6 1 -0.195613 0.266714 0.328712 11.00000 0.01863 0.03032 = 0.02441 -0.00041 0.00375 0.00024 AFIX 23 H6A 2 -0.207085 0.403011 0.341931 11.00000 -1.20000 H6B 2 -0.216542 0.186802 0.378717 11.00000 -1.20000 AFIX 0 C7 1 -0.242072 0.210474 0.225502 11.00000 0.01816 0.02660 = 0.02689 0.00317 0.00199 -0.00429 C8 1 -0.391602 0.201613 0.130890 11.00000 0.01513 0.04877 = 0.03406 -0.00150 -0.00488 -0.00345 C9 1 -0.394318 -0.017986 0.124229 11.00000 0.02604 0.05289 = 0.05185 -0.00581 -0.00412 -0.00672 AFIX 137 H9A 2 -0.341515 -0.064896 0.104592 11.00000 -1.50000 H9B 2 -0.443757 -0.057609 0.075540 11.00000 -1.50000 H9C 2 -0.399417 -0.071802 0.188297 11.00000 -1.50000 AFIX 0 C10 1 -0.475500 0.280573 0.157649 11.00000 0.02593 0.08471 = 0.07728 -0.02050 -0.01009 0.01441 AFIX 137 H10A 2 -0.485116 0.222458 0.219213 11.00000 -1.50000 H10B 2 -0.523552 0.249246 0.105309 11.00000 -1.50000 H10C 2 -0.471134 0.420178 0.165423 11.00000 -1.50000 AFIX 0 C11 1 -0.371388 0.296791 0.037108 11.00000 0.04301 0.10590 = 0.04971 0.03646 -0.01759 -0.02679 AFIX 137 H11A 2 -0.362588 0.434750 0.048312 11.00000 -1.50000 H11B 2 -0.419416 0.276389 -0.016900 11.00000 -1.50000 H11C 2 -0.319310 0.239737 0.020295 11.00000 -1.50000 AFIX 0 C12 1 0.181839 0.204598 0.506245 11.00000 0.02151 0.02155 = 0.02575 0.00160 0.00369 0.00052 HKLF 4 1 0.0000 0.0000 1.0000 0.0000-1.0000 0.0000 1.0000 0.0000 0.0000 REM 99SOT048 in P2(1)/c REM R1 = 0.0393 for 2304 Fo > 4sig(Fo) and 0.0679 for all 3159 data REM 175 parameters refined using 0 restraints END WGHT 0.0533 0.0000 REM Highest difference peak 0.278, deepest hole -0.292, 1-sigma level 0.057 Q1 1 0.0665 0.2358 0.4733 11.00000 0.05 0.28 Q2 1 -0.0406 0.2835 0.5568 11.00000 0.05 0.27 Q3 1 -0.0030 0.2374 0.4237 11.00000 0.05 0.27 Q4 1 -0.3258 0.3003 0.2487 11.00000 0.05 0.24 Q5 1 0.1447 0.2030 0.5139 11.00000 0.05 0.24 Q6 1 0.1857 0.1649 0.4459 11.00000 0.05 0.23 Q7 1 0.0573 0.2318 0.3928 11.00000 0.05 0.22 Q8 1 0.0618 0.1864 0.2985 11.00000 0.05 0.22 Q9 1 0.1054 0.1819 0.5131 11.00000 0.05 0.21 Q10 1 -0.2042 0.2182 0.1581 11.00000 0.05 0.21