TITL 01SOT198 in P2(1)/c CELL 0.71073 8.1662 14.3524 12.0930 90.000 109.590 90.000 ZERR 4.00 0.0007 0.0014 0.0010 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 64 40 32 MERG 2 OMIT -3.00 55.00 OMIT 0 2 1 CONF FMAP 2 PLAN 10 SIZE 0.05 0.14 0.16 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.099100 FVAR 0.25764 C1 1 0.419551 0.149012 -0.114118 11.00000 0.02092 0.02862 = 0.02263 -0.00103 0.00474 -0.00526 AFIX 43 H1 2 0.320604 0.169407 -0.176804 11.00000 -1.20000 AFIX 0 C2 1 0.414793 0.147678 -0.000696 11.00000 0.02415 0.02056 = 0.02432 -0.00079 0.01027 -0.00275 C3 1 0.556723 0.115624 0.091477 11.00000 0.03066 0.02703 = 0.01799 -0.00085 0.00650 -0.00710 AFIX 43 H3 2 0.552337 0.113662 0.168958 11.00000 -1.20000 AFIX 0 C4 1 0.705683 0.086349 0.069363 11.00000 0.02926 0.02135 = 0.02339 -0.00250 0.01317 -0.00401 C5 1 0.711449 0.089741 -0.043450 11.00000 0.02550 0.02539 = 0.02429 -0.00253 0.00961 -0.00298 AFIX 43 H5 2 0.814179 0.070772 -0.057515 11.00000 -1.20000 AFIX 0 C6 1 0.568918 0.120563 -0.137173 11.00000 0.02404 0.02330 = 0.02187 -0.00232 0.00849 -0.00289 C7 1 0.259502 0.186328 0.020725 11.00000 0.02845 0.03157 = 0.02264 0.00167 0.00865 -0.00315 C8 1 0.862138 0.058307 0.168174 11.00000 0.03360 0.02872 = 0.02271 0.00014 0.00781 -0.00256 C9 1 0.573470 0.124606 -0.259151 11.00000 0.02524 0.02497 = 0.02585 -0.00020 0.01074 0.00499 C10 1 0.721194 0.154694 -0.281518 11.00000 0.02382 0.02895 = 0.02033 -0.00270 0.00537 0.00159 AFIX 43 H10 2 0.822069 0.171966 -0.218274 11.00000 -1.20000 AFIX 0 C11 1 0.721534 0.159554 -0.396502 11.00000 0.02688 0.02051 = 0.02544 0.00137 0.01136 0.00249 C12 1 0.577682 0.133702 -0.488886 11.00000 0.03033 0.02311 = 0.02072 -0.00138 0.00926 0.00393 AFIX 43 H12 2 0.579382 0.136597 -0.566976 11.00000 -1.20000 AFIX 0 C13 1 0.429606 0.103278 -0.467399 11.00000 0.02542 0.02277 = 0.02040 0.00182 0.00782 0.00192 C14 1 0.427538 0.099234 -0.353144 11.00000 0.02253 0.02605 = 0.02290 -0.00144 0.00709 0.00204 AFIX 43 H14 2 0.325574 0.078963 -0.339021 11.00000 -1.20000 AFIX 0 C15 1 0.877944 0.196870 -0.418299 11.00000 0.02660 0.03027 = 0.02201 -0.00052 0.00901 0.00076 C16 1 0.272831 0.075570 -0.565398 11.00000 0.03217 0.02746 = 0.02461 -0.00186 0.00887 0.00328 O1 3 0.133570 0.216164 -0.059200 11.00000 0.03330 0.05026 = 0.02480 -0.00176 0.01042 0.00916 O2 3 0.270875 0.188129 0.130986 11.00000 0.03152 0.05342 = 0.02382 0.00219 0.01539 0.00379 AFIX 147 H2 2 0.180443 0.212141 0.137022 11.00000 -1.50000 AFIX 0 O3 3 0.842032 0.054495 0.269773 11.00000 0.03022 0.05879 = 0.02090 0.00712 0.00394 -0.00315 AFIX 147 H3A 2 0.938881 0.045692 0.322023 11.00000 -1.50000 AFIX 0 O4 3 1.002630 0.043663 0.151975 11.00000 0.02763 0.04941 = 0.03267 -0.00426 0.01105 0.00742 O5 3 1.004636 0.225954 -0.338442 11.00000 0.03363 0.05947 = 0.02769 -0.00017 0.01080 -0.01074 O6 3 0.866742 0.198107 -0.528082 11.00000 0.03046 0.04567 = 0.02860 -0.00004 0.01618 -0.00276 AFIX 147 H6 2 0.959785 0.218790 -0.533820 11.00000 -1.50000 AFIX 0 O7 3 0.289117 0.076835 -0.667983 11.00000 0.03479 0.05106 = 0.02246 -0.00086 0.00664 0.00460 AFIX 147 H7 2 0.191814 0.067414 -0.719472 11.00000 -1.50000 AFIX 0 O8 3 0.135162 0.053847 -0.547863 11.00000 0.02723 0.04553 = 0.03059 0.00137 0.00915 -0.00190 HKLF 4 1.0 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 REM 01SOT198 in P2(1)/c REM R1 = 0.0669 for 1309 Fo > 4sig(Fo) and 0.1848 for all 2965 data REM 221 parameters refined using 0 restraints END WGHT 0.0988 0.0000 REM Highest difference peak 0.384, deepest hole -0.287, 1-sigma level 0.080 Q1 1 0.7499 0.0610 -0.0586 11.00000 0.05 0.38 Q2 1 0.5607 0.1297 0.1989 11.00000 0.05 0.36 Q3 1 0.0023 0.1946 -0.0716 11.00000 0.05 0.35 Q4 1 0.9995 0.0193 0.3822 11.00000 0.05 0.33 Q5 1 0.5932 0.0724 0.0626 11.00000 0.05 0.33 Q6 1 0.5165 0.1603 -0.1017 11.00000 0.05 0.31 Q7 1 0.4599 0.1118 -0.1384 11.00000 0.05 0.29 Q8 1 0.5838 0.1757 0.2636 11.00000 0.05 0.29 Q9 1 0.4396 0.1495 -0.4910 11.00000 0.05 0.28 Q10 1 0.8584 0.2240 -0.2555 11.00000 0.05 0.28