TITL S93 in P2(1)/c CELL 0.71073 15.5564 7.3261 11.6680 90.000 104.863 90.000 ZERR 4.00 0.0005 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O S CL I UNIT 28 24 16 12 4 4 MERG 2 ACTA BOND $H SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.10 0.20 0.25 L.S. 20 TEMP -153.00 WGHT 0.036200 2.688500 FVAR 0.12945 I1 6 0.412694 0.182522 0.294274 11.00000 0.01807 0.01227 = 0.01861 0.00296 0.00549 0.00096 CL1 5 0.314435 0.100626 0.084325 11.00000 0.02762 0.01334 = 0.01713 -0.00301 0.00741 0.00076 S2 4 0.642244 0.086497 0.412121 11.00000 0.01512 0.01739 = 0.01386 -0.00266 0.00215 0.00043 S3 4 0.686802 0.267779 0.638746 11.00000 0.02109 0.02336 = 0.01482 -0.00422 0.00476 -0.00703 S1 4 0.500638 0.267442 0.507724 11.00000 0.02154 0.01503 = 0.01906 -0.00066 0.00732 0.00189 O2 3 0.791193 -0.042921 0.327286 11.00000 0.02439 0.02074 = 0.02100 -0.00054 0.00922 0.00456 O4 3 0.863790 0.144908 0.788763 11.00000 0.02443 0.03362 = 0.01299 -0.00163 0.00225 0.00369 O1 3 0.879220 -0.111941 0.507606 11.00000 0.02440 0.07256 = 0.03231 0.01149 0.00454 0.02180 O3 3 0.928462 0.235919 0.649034 11.00000 0.02310 0.13373 = 0.02640 0.01458 0.00027 -0.03353 C3 1 0.774288 0.165218 0.597218 11.00000 0.02032 0.02435 = 0.01515 0.00267 0.00807 -0.00243 C2 1 0.752906 0.076676 0.492267 11.00000 0.01596 0.02317 = 0.01206 0.00108 0.00093 -0.00302 C1 1 0.606115 0.208227 0.514072 11.00000 0.02280 0.01062 = 0.01564 0.00266 0.00421 -0.00277 C4 1 0.816359 -0.036446 0.445622 11.00000 0.01872 0.03023 = 0.02195 0.00326 0.00563 0.00124 C7 1 0.948235 0.167135 0.877486 11.00000 0.02423 0.06681 = 0.01584 -0.00473 -0.00670 0.01368 AFIX 137 H7A 2 0.991368 0.078668 0.862584 11.00000 -1.50000 H7B 2 0.939395 0.146510 0.956664 11.00000 -1.50000 H7C 2 0.970695 0.291166 0.872841 11.00000 -1.50000 AFIX 0 C6 1 0.865587 0.184728 0.678735 11.00000 0.02233 0.03050 = 0.01847 0.00184 0.00345 -0.00585 C5 1 0.841116 -0.167737 0.272012 11.00000 0.03285 0.02930 = 0.04022 -0.00414 0.02146 0.00608 AFIX 137 H5A 2 0.904093 -0.133288 0.294084 11.00000 -1.50000 H5B 2 0.818241 -0.161647 0.185634 11.00000 -1.50000 H5C 2 0.834676 -0.292441 0.299046 11.00000 -1.50000 HKLF 4 REM S93 in P2(1)/c REM R1 = 0.0340 for 2080 Fo > 4sig(Fo) and 0.0384 for all 2265 data REM 147 parameters refined using 0 restraints END WGHT 0.0361 2.6397 REM Highest difference peak 0.899, deepest hole -1.256, 1-sigma level 0.175 Q1 1 0.3319 0.0877 0.0673 11.00000 0.05 0.90 Q2 1 0.3221 0.0785 0.1135 11.00000 0.05 0.81 Q3 1 0.2820 0.0814 0.0669 11.00000 0.05 0.79 Q4 1 0.6254 0.1770 0.2963 11.00000 0.05 0.65 Q5 1 0.3954 0.1128 0.1774 11.00000 0.05 0.62 Q6 1 0.3861 0.2604 0.3761 11.00000 0.05 0.60 Q7 1 0.4194 0.2600 0.4868 11.00000 0.05 0.53 Q8 1 0.3740 0.0928 0.3843 11.00000 0.05 0.53 Q9 1 0.5212 0.2488 0.6635 11.00000 0.05 0.53 Q10 1 0.4665 0.2788 0.3974 11.00000 0.05 0.52