TITL 02SRC392 in P2(1)2(1)2(1) CELL 0.71073 8.2682 13.1798 16.1482 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0004 0.0005 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O F P CL UNIT 36 60 16 12 16 12 8 MERG 2 OMIT -3.00 55.00 OMIT -3 9 12 OMIT -5 5 12 OMIT -7 3 9 OMIT -7 3 8 FMAP 2 PLAN 10 SIZE 0.03 0.12 0.24 ACTA BOND $H CONF L.S. 4 TEMP -153.00 WGHT 0.047000 0.513800 EXTI 0.001306 FVAR 0.29437 C1 1 0.968677 0.246189 0.890342 11.00000 0.02001 0.01566 = 0.01865 0.00265 0.00272 -0.00180 AFIX 23 H1A 2 0.970303 0.190856 0.931793 11.00000 -1.20000 H1B 2 0.910868 0.221133 0.840701 11.00000 -1.20000 AFIX 0 C2 1 0.877456 0.337860 0.926242 11.00000 0.02014 0.01822 = 0.01215 -0.00037 -0.00082 -0.00345 C3 1 0.707126 0.356794 0.891560 11.00000 0.01442 0.01861 = 0.01828 -0.00126 0.00341 -0.00231 C4 1 0.685806 0.377148 0.799972 11.00000 0.01140 0.01978 = 0.01943 0.00012 -0.00061 -0.00234 AFIX 23 H4A 2 0.725313 0.318209 0.767796 11.00000 -1.20000 H4B 2 0.569571 0.386557 0.787418 11.00000 -1.20000 AFIX 0 C5 1 1.326365 0.591041 0.943935 11.00000 0.02357 0.05327 = 0.03054 -0.01769 -0.00213 0.00256 AFIX 23 H5A 2 1.430228 0.621280 0.926009 11.00000 -1.20000 H5B 2 1.343755 0.518517 0.957185 11.00000 -1.20000 AFIX 0 C6 1 1.256855 0.647836 1.018098 11.00000 0.02720 0.04440 = 0.02501 -0.01170 -0.00016 -0.00195 AFIX 23 H6A 2 1.291421 0.719752 1.017903 11.00000 -1.20000 H6B 2 1.291183 0.616002 1.070772 11.00000 -1.20000 AFIX 0 C7 1 1.074080 0.638927 1.006236 11.00000 0.03123 0.03584 = 0.02155 -0.00184 0.00049 0.00333 AFIX 23 H7A 2 1.015919 0.692201 1.037559 11.00000 -1.20000 H7B 2 1.034246 0.571485 1.023919 11.00000 -1.20000 AFIX 0 C8 1 1.054100 0.653604 0.912674 11.00000 0.03076 0.02422 = 0.02189 0.00052 0.00068 0.00982 AFIX 23 H8A 2 0.954337 0.620503 0.892193 11.00000 -1.20000 H8B 2 1.051585 0.726464 0.897821 11.00000 -1.20000 AFIX 0 C9 1 1.410823 0.558950 0.667703 11.00000 0.02371 0.03062 = 0.01875 -0.00034 0.00697 -0.00036 AFIX 137 H9A 2 1.446194 0.489053 0.677724 11.00000 -1.50000 H9B 2 1.502688 0.599419 0.648219 11.00000 -1.50000 H9C 2 1.325451 0.559255 0.625606 11.00000 -1.50000 AFIX 0 N1 3 1.009055 0.348077 0.734513 11.00000 0.01422 0.01451 = 0.01277 0.00003 -0.00176 0.00095 N2 3 1.044732 0.552999 0.743021 11.00000 0.01738 0.01398 = 0.01852 0.00370 -0.00119 -0.00132 N3 3 1.277980 0.428514 0.804677 11.00000 0.01206 0.01910 = 0.02284 -0.00025 -0.00100 0.00069 N4 3 1.200908 0.603226 0.879461 11.00000 0.01807 0.02722 = 0.02198 -0.00405 0.00088 0.00003 O1 4 1.131582 0.272005 0.868192 11.00000 0.01530 0.01993 = 0.01974 0.00527 -0.00037 0.00134 O2 4 0.774064 0.466536 0.776209 11.00000 0.01521 0.01842 = 0.02069 0.00316 0.00260 0.00170 O3 4 1.348957 0.601992 0.743899 11.00000 0.02230 0.01755 = 0.02193 -0.00223 0.00645 -0.00512 F1 5 0.965089 0.424165 0.917735 11.00000 0.02038 0.01805 = 0.02303 -0.00206 -0.00146 -0.00257 F2 5 0.858913 0.324200 1.009955 11.00000 0.03135 0.03257 = 0.01158 0.00171 0.00210 0.00440 F3 5 0.643213 0.435244 0.935226 11.00000 0.02483 0.03433 = 0.02105 -0.00625 0.00300 0.00937 F4 5 0.617856 0.273092 0.909501 11.00000 0.02128 0.03298 = 0.02665 0.00506 0.00459 -0.01010 P1 6 1.171126 0.333017 0.785910 11.00000 0.01260 0.01455 = 0.01598 0.00023 -0.00048 0.00150 P2 6 0.936305 0.458542 0.724507 11.00000 0.01231 0.01660 = 0.01365 0.00235 -0.00029 0.00190 P3 6 1.212182 0.542539 0.792532 11.00000 0.01429 0.01509 = 0.01760 -0.00066 0.00111 -0.00171 CL1 7 1.311643 0.232323 0.726900 11.00000 0.01870 0.02042 = 0.02533 -0.00357 0.00157 0.00502 CL2 7 0.853817 0.470995 0.607932 11.00000 0.02618 0.03162 = 0.01488 0.00366 -0.00434 0.00443 HKLF 4 REM 02SRC392 in P2(1)2(1)2(1) REM R1 = 0.0322 for 3527 Fo > 4sig(Fo) and 0.0408 for all 3955 data REM 228 parameters refined using 0 restraints END WGHT 0.0335 0.2776 REM Highest difference peak 0.319, deepest hole -0.321, 1-sigma level 0.068 Q1 1 1.2458 0.4699 0.7945 11.00000 0.05 0.29 Q2 1 1.1540 0.7165 0.9964 11.00000 0.05 0.29 Q3 1 0.9767 0.5218 0.7416 11.00000 0.05 0.28 Q4 1 1.3166 0.2999 0.7365 11.00000 0.05 0.27 Q5 1 1.2805 0.4204 0.7847 11.00000 0.05 0.24 Q6 1 1.0877 0.5434 0.7217 11.00000 0.05 0.24 Q7 1 1.1791 0.5773 0.5668 11.00000 0.05 0.24 Q8 1 1.1640 0.5633 0.6601 11.00000 0.05 0.24 Q9 1 0.7297 0.1597 0.9597 11.00000 0.05 0.23 Q10 1 1.1091 0.2366 0.8827 11.00000 0.05 0.22