TITL s164 in P2(1)/n CELL 0.71073 6.9196 14.5749 9.7248 90.000 90.637 90.000 ZERR 4.00 0.0001 0.0002 0.0001 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N F UNIT 40 40 16 8 ACTA OMIT -3 58 OMIT 0 0 6 OMIT 2 0 0 TEMP -153 SIZE 0.36 0.18 0.10 L.S. 14 FMAP 2 PLAN 10 BOND $h CONF WGHT 0.070000 0.200000 FVAR 0.36228 F1 4 0.130996 -0.185076 0.487508 11.00000 0.04082 0.01748 = 0.03324 -0.00261 -0.00501 -0.00275 F2 4 0.167339 -0.073676 0.262293 11.00000 0.03597 0.02998 = 0.01971 -0.00776 -0.00320 -0.00005 N1 3 0.221905 -0.069707 0.629894 11.00000 0.02325 0.01972 = 0.02184 0.00057 -0.00129 0.00028 N2 3 0.362206 0.169434 0.576397 11.00000 0.02775 0.01815 = 0.01853 -0.00059 0.00194 -0.00126 N3 3 0.302858 0.042503 0.785381 11.00000 0.03668 0.02265 = 0.01658 0.00095 -0.00091 -0.00399 N4 3 0.251139 0.138901 0.180440 11.00000 0.05518 0.03492 = 0.02325 0.00344 -0.00175 -0.00422 C1 1 0.188415 -0.097317 0.502251 11.00000 0.02291 0.01699 = 0.02480 -0.00223 -0.00188 0.00102 C2 1 0.206210 -0.042741 0.390706 11.00000 0.02238 0.02256 = 0.01826 -0.00417 -0.00141 0.00289 C3 1 0.262110 0.049832 0.409464 11.00000 0.01941 0.02141 = 0.01757 0.00006 0.00159 0.00292 C4 1 0.301050 0.082598 0.542219 11.00000 0.01761 0.01836 = 0.01822 -0.00048 0.00092 0.00234 C5 1 0.275010 0.016658 0.652655 11.00000 0.02003 0.02017 = 0.01790 0.00055 0.00027 0.00184 C6 1 0.395770 0.239303 0.473152 11.00000 0.03825 0.02067 = 0.02542 0.00340 0.00114 -0.00424 PART 1 C7 1 0.305752 0.202056 0.712180 10.90000 0.03750 0.02151 = 0.02114 -0.00483 0.00338 -0.00082 H72 2 0.153588 0.212243 0.712215 10.90000 0.03529 H81 2 10.525160 10.137030 10.821400 10.90000 0.04283 H82 2 10.307890 10.149110 10.908030 10.90000 0.02676 PART 0 C8 1 0.364606 0.134343 0.820776 11.00000 0.05015 0.02565 = 0.02021 -0.00430 0.00037 -0.00400 C9 1 0.268024 -0.023911 0.894088 11.00000 0.04087 0.02897 = 0.01819 0.00390 -0.00076 -0.00367 C10 1 0.260707 0.103212 0.285516 11.00000 0.03080 0.02562 = 0.01971 -0.00142 0.00067 0.00000 PART 2 C7A 1 0.408741 0.193973 0.718524 10.10000 0.01931 AFIX 1 H73 2 0.530300 0.197900 0.733900 10.10000 0.05000 H83 2 0.502300 0.129800 0.857000 10.10000 0.05000 H84 2 0.209410 0.139390 0.813380 10.10000 0.05000 AFIX 0 PART 0 H61 2 0.473526 0.211954 0.398847 11.00000 0.03347 H62 2 0.463867 0.286983 0.517726 11.00000 0.03381 H63 2 0.271623 0.264707 0.437004 11.00000 0.03765 H71 2 0.367465 0.260180 0.731182 11.00000 0.03633 H91 2 0.134015 -0.048848 0.885472 11.00000 0.04324 H92 2 0.355396 -0.077440 0.886811 11.00000 0.04351 H93 2 0.281438 0.003344 0.981484 11.00000 0.04256 HKLF 4 REM s164 in P2(1)/n REM R1 = 0.0379 for 2194 Fo > 4sig(Fo) and 0.0444 for all 2608 data REM 183 parameters refined using 0 restraints END WGHT 0.0663 0.1990 REM Highest difference peak 0.385, deepest hole -0.225, 1-sigma level 0.050 Q1 1 0.2309 0.0048 0.4028 11.00000 0.05 0.33 Q2 1 0.2887 0.0499 0.5989 11.00000 0.05 0.33 Q3 1 0.2147 -0.0725 0.4442 11.00000 0.05 0.32 Q4 1 0.2870 0.0681 0.4727 11.00000 0.05 0.30 Q5 1 0.2050 -0.0813 0.5665 11.00000 0.05 0.28 Q6 1 0.2854 0.0172 0.8278 11.00000 0.05 0.26 Q7 1 0.2719 0.0806 0.3493 11.00000 0.05 0.25 Q8 1 0.2296 -0.0252 0.6346 11.00000 0.05 0.25 Q9 1 0.3443 0.1670 0.7567 11.00000 0.05 0.25 Q10 1 0.3702 0.2005 0.5239 11.00000 0.05 0.24