TITL 04skc0003p1 in P-1 CELL 0.71073 9.3454 9.3736 17.6236 78.408 78.446 89.855 ZERR 2.00 0.0019 0.0019 0.0035 0.030 0.030 0.030 LATT 1 SFAC C H N O UNIT 48 102 2 28 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H11W O1W H12W O2W H21W O2W H22W DANG 1.35 0.02 H11W H12W H21W H22W HTAB O24A O1W HTAB O2W O1B EQIV_$1 -x+1, -y, -z HTAB O2 O4B_$1 EQIV_$2 -x+1, -y+1, -z HTAB O4A O2W_$2 EQIV_$3 -x, -y+2, -z+1 HTAB O21A O21A_$3 EQIV_$4 -x, -y+1, -z+1 HTAB O22 O24B_$4 HTAB O23 O22_$4 EQIV_$5 x, y-1, z HTAB O1W O21B_$5 EQIV_$6 -x+1, -y+1, -z+1 HTAB O1W O21B_$6 EQIV_$7 -x, -y+1, -z HTAB O2W O1B_$7 FMAP 2 PLAN 15 SIZE 0.03 0.12 0.20 ACTA 50.00 BOND $H L.S. 8 TEMP -153.00 WGHT 0.127800 EXTI 0.039497 FVAR 0.15795 0.68918 MOLE 1 C1 1 0.162688 0.176623 -0.011551 11.00000 0.02553 0.01737 = 0.02445 -0.00212 -0.00967 0.00058 C2 1 0.325872 0.210359 -0.029431 11.00000 0.02322 0.01888 = 0.02157 0.00055 -0.00110 0.00297 AFIX 13 H2 2 0.345990 0.309795 -0.063847 11.00000 -1.20000 AFIX 0 C3 1 0.379459 0.209704 0.047754 11.00000 0.01735 0.01920 = 0.02889 -0.00428 -0.00123 0.00008 AFIX 13 H3 2 0.325175 0.286441 0.072468 11.00000 -1.20000 AFIX 0 C4 1 0.538291 0.252207 0.033046 11.00000 0.02772 0.02533 = 0.02913 -0.00943 -0.01071 0.00071 O1A 4 0.127883 0.049042 -0.021787 11.00000 0.02074 0.03050 = 0.03421 -0.01122 -0.00776 -0.00467 AFIX 87 H1 2 0.036649 0.035430 -0.009520 10.50000 0.03044 AFIX 0 O1B 4 0.078837 0.266093 0.011934 11.00000 0.02582 0.02230 = 0.03268 -0.00767 -0.00674 0.00133 O2 4 0.408169 0.108079 -0.069337 11.00000 0.02574 0.03285 = 0.02797 -0.01692 -0.00709 0.00432 AFIX 147 H2A 2 0.363214 0.085299 -0.102218 11.00000 -1.50000 AFIX 0 O3 4 0.342008 0.078038 0.101454 11.00000 0.02330 0.02826 = 0.02929 -0.00274 -0.00337 0.00199 AFIX 147 H3A 2 0.408900 0.019311 0.093975 11.00000 -1.50000 AFIX 0 O4A 4 0.579250 0.368572 -0.022818 11.00000 0.02254 0.03358 = 0.04337 0.00199 -0.00865 -0.00789 AFIX 147 H4 2 0.663544 0.397062 -0.021226 11.00000 -1.50000 AFIX 0 O4B 4 0.621009 0.186503 0.072241 11.00000 0.02293 0.03283 = 0.04855 -0.00330 -0.01754 0.00032 MOLE 2 C21 1 0.174767 0.843890 0.489228 11.00000 0.02113 0.02087 = 0.02208 -0.00462 -0.01052 0.00122 O21A 4 0.048574 0.887661 0.479955 11.00000 0.02723 0.02471 = 0.03413 -0.00834 -0.00724 0.00134 AFIX 147 H21 2 0.032724 0.965200 0.496710 10.50000 -1.50000 AFIX 0 O21B 4 0.266088 0.908605 0.513222 11.00000 0.02973 0.02335 = 0.03131 -0.00396 -0.00976 -0.00439 C22 1 0.208076 0.692982 0.471597 11.00000 0.01945 0.02322 = 0.02732 -0.00404 0.00057 0.00317 AFIX 13 H22 2 0.307968 0.698054 0.437421 11.00000 -1.20000 AFIX 0 O22 4 0.107843 0.643630 0.431628 11.00000 0.02776 0.02342 = 0.03318 -0.00998 -0.01136 0.00425 AFIX 147 H22O 2 0.034670 0.696011 0.434251 11.00000 -1.50000 AFIX 0 C23 1 0.208374 0.583920 0.550014 11.00000 0.02217 0.02403 = 0.02582 -0.00559 -0.00258 -0.00044 AFIX 13 H23 2 0.284884 0.619882 0.574747 11.00000 -1.20000 AFIX 0 O23 4 0.075948 0.578036 0.603042 11.00000 0.03587 0.02450 = 0.02558 -0.00748 -0.00216 0.00003 AFIX 147 H23O 2 0.021589 0.511091 0.597666 11.00000 -1.50000 AFIX 0 C24 1 0.251567 0.431542 0.534680 11.00000 0.02163 0.02715 = 0.03245 -0.00708 -0.01290 0.00315 O24A 4 0.368258 0.438273 0.477108 11.00000 0.03664 0.02074 = 0.04654 -0.00658 -0.00303 0.00820 AFIX 147 H24O 2 0.410870 0.359026 0.483272 11.00000 -1.50000 AFIX 0 O24B 4 0.187112 0.323204 0.573539 11.00000 0.03786 0.02242 = 0.04318 0.00461 -0.00029 0.00081 MOLE 3 C32A 1 0.764174 0.009745 0.303474 11.00000 0.01976 0.01920 = 0.02119 0.00169 0.00475 -0.00769 AFIX 23 H32G 2 0.720459 0.071514 0.340841 11.00000 -1.20000 H32H 2 0.792471 -0.081705 0.335024 11.00000 -1.20000 AFIX 0 C32B 1 0.975852 -0.005780 0.193894 11.00000 0.01622 0.01740 = 0.02097 -0.01027 -0.00208 0.00162 AFIX 23 H32A 2 1.063625 0.049262 0.159809 11.00000 -1.20000 H32B 2 0.909038 -0.022241 0.159155 11.00000 -1.20000 AFIX 0 C32C 1 0.998790 0.118227 0.304465 11.00000 0.01764 0.02467 = 0.02629 -0.00463 -0.00324 0.00015 AFIX 23 H32C 2 1.020912 0.024072 0.336107 11.00000 -1.20000 H32D 2 0.944275 0.174984 0.341781 11.00000 -1.20000 AFIX 0 C32D 1 0.863586 0.228144 0.197831 11.00000 0.02482 0.02201 = 0.01897 -0.00318 -0.00658 0.00250 AFIX 23 H32E 2 0.954869 0.272776 0.162095 11.00000 -1.20000 H32F 2 0.797673 0.203151 0.164509 11.00000 -1.20000 AFIX 0 C33A 1 0.649141 -0.026974 0.259941 11.00000 0.02249 0.01808 = 0.02456 -0.00421 -0.00546 0.00050 AFIX 23 H33G 2 0.691834 -0.087796 0.221855 11.00000 -1.20000 H33H 2 0.617024 0.063982 0.229774 11.00000 -1.20000 AFIX 0 C33B 1 1.022256 -0.153480 0.234013 11.00000 0.02484 0.02469 = 0.02740 -0.00154 -0.00079 0.00249 AFIX 23 H33A 2 1.092584 -0.138786 0.267210 11.00000 -1.20000 H33B 2 0.935746 -0.209551 0.268823 11.00000 -1.20000 AFIX 0 C33C 1 1.142554 0.200469 0.263443 11.00000 0.02190 0.02272 = 0.02757 -0.00409 -0.00702 -0.00398 AFIX 23 H33C 2 1.197270 0.146179 0.224909 11.00000 -1.20000 H33D 2 1.122097 0.297240 0.233866 11.00000 -1.20000 AFIX 0 C33D 1 0.792735 0.337840 0.242600 11.00000 0.02372 0.02271 = 0.02344 -0.00404 -0.00400 -0.00166 AFIX 23 H33E 2 0.859317 0.365660 0.274844 11.00000 -1.20000 H33F 2 0.702062 0.293521 0.279075 11.00000 -1.20000 AFIX 0 C34A 1 0.517457 -0.108952 0.317973 11.00000 0.02504 0.03073 = 0.02313 0.00063 -0.00595 -0.00815 AFIX 23 H34C 2 0.549297 -0.201239 0.346978 11.00000 -1.20000 H34D 2 0.476907 -0.049330 0.357081 11.00000 -1.20000 AFIX 0 C34B 1 1.092324 -0.238374 0.172648 11.00000 0.03448 0.02270 = 0.02806 -0.01034 -0.00084 0.00318 AFIX 23 H34E 2 1.177869 -0.181359 0.137426 11.00000 -1.20000 H34F 2 1.021447 -0.253645 0.139863 11.00000 -1.20000 AFIX 0 C34C 1 1.235491 0.220334 0.321815 11.00000 0.01745 0.03728 = 0.03945 -0.01455 -0.00908 0.00255 AFIX 23 H34A 2 1.180773 0.274489 0.360417 11.00000 -1.20000 H34B 2 1.256218 0.123587 0.351308 11.00000 -1.20000 AFIX 0 C34D 1 0.755969 0.473166 0.187865 11.00000 0.02788 0.02021 = 0.02978 -0.00381 -0.00926 -0.00010 AFIX 23 H34G 2 0.846369 0.516141 0.150625 11.00000 -1.20000 H34H 2 0.687793 0.445494 0.156431 11.00000 -1.20000 AFIX 0 C35A 1 0.400309 -0.142078 0.275686 11.00000 0.02214 0.03383 = 0.03505 -0.00652 -0.00532 -0.00049 AFIX 137 H35D 2 0.369417 -0.050897 0.246471 11.00000 -1.20000 H35E 2 0.316362 -0.192111 0.314441 11.00000 -1.20000 H35F 2 0.438983 -0.204764 0.238653 11.00000 -1.20000 AFIX 0 C35B 1 1.141565 -0.386739 0.211742 11.00000 0.03732 0.02658 = 0.04289 -0.01260 -0.00389 0.00328 AFIX 137 H35J 2 1.209648 -0.371898 0.245383 11.00000 -1.20000 H35K 2 1.190329 -0.437351 0.170711 11.00000 -1.20000 H35L 2 1.056135 -0.445630 0.244074 11.00000 -1.20000 AFIX 0 C35C 1 1.377531 0.302057 0.280988 11.00000 0.03078 0.03409 = 0.04202 -0.00628 -0.01241 0.00203 AFIX 137 H35G 2 1.435805 0.244498 0.246240 11.00000 -1.20000 H35H 2 1.431857 0.319107 0.320686 11.00000 -1.20000 H35I 2 1.357370 0.395750 0.249469 11.00000 -1.20000 AFIX 0 C35D 1 0.687061 0.586107 0.232720 11.00000 0.04689 0.02296 = 0.03751 -0.00703 -0.00886 0.00848 AFIX 137 H35A 2 0.592092 0.547856 0.265275 11.00000 -1.20000 H35B 2 0.673370 0.674907 0.195103 11.00000 -1.20000 H35C 2 0.751091 0.608711 0.266836 11.00000 -1.20000 AFIX 0 N31 3 0.899999 0.087664 0.250516 11.00000 0.02259 0.01967 = 0.01942 -0.00167 -0.00241 0.00120 MOLE 4 O1W 4 0.453743 0.176223 0.464943 11.00000 0.02422 0.02126 = 0.04869 -0.00617 -0.01186 0.00332 H11W 2 0.381400 0.118262 0.483981 11.00000 0.00895 H12W 2 0.528937 0.144406 0.477408 11.00000 -1.20000 MOLE 5 O2W 4 0.153367 0.545863 0.029243 11.00000 0.02740 0.02939 = 0.05079 -0.01143 -0.01516 0.00026 H21W 2 0.125513 0.478118 0.010089 11.00000 0.06145 H22W 2 0.110984 0.621528 0.013647 11.00000 0.03078 HKLF 4 REM 04skc0003p1 in P-1 REM R1 = 0.1106 for 2266 Fo > 4sig(Fo) and 0.2391 for all 5375 data REM 382 parameters refined using 6 restraints END WGHT 0.1279 0.0000 REM Highest difference peak 0.546, deepest hole -0.393, 1-sigma level 0.116 Q1 1 0.4163 0.6034 0.5711 11.00000 0.05 0.55 Q2 1 -0.0957 0.9142 0.4912 11.00000 0.05 0.49 Q3 1 0.1953 0.1514 0.4864 11.00000 0.05 0.46 Q4 1 0.1320 -0.0612 -0.0022 11.00000 0.05 0.45 Q5 1 1.1440 0.3266 0.2659 11.00000 0.05 0.44 Q6 1 0.1242 0.3772 0.5490 11.00000 0.05 0.39 Q7 1 1.5470 0.3354 0.2366 11.00000 0.05 0.39 Q8 1 0.1868 0.3339 0.4748 11.00000 0.05 0.39 Q9 1 0.0927 0.4323 -0.0324 11.00000 0.05 0.38 Q10 1 0.1006 0.6814 -0.0220 11.00000 0.05 0.37 Q11 1 0.8318 0.5822 0.2334 11.00000 0.05 0.37 Q12 1 1.4136 0.3937 0.2458 11.00000 0.05 0.37 Q13 1 -0.0426 0.8359 0.4721 11.00000 0.05 0.36 Q14 1 0.1316 0.4231 0.0177 11.00000 0.05 0.36 Q15 1 1.4560 0.4028 0.2104 11.00000 0.05 0.36