TITL 00SOT039 in P-1 CELL 0.71073 7.9539 9.5523 10.6949 97.614 110.439 104.170 ZERR 2.00 0.0016 0.0019 0.0021 0.030 0.030 0.030 LATT 1 SFAC C H O F BR UNIT 28 28 4 6 2 L.S. 4 BOND FMAP 2 PLAN 10 SIZE 0.35 0.35 0.35 TEMP 25 OMIT -5 -3 2 OMIT 0 0 1 OMIT -3 55 ACTA WGHT 0.079100 0.144300 EXTI 0.014809 FVAR 0.85113 BR1 5 0.078106 0.904375 0.860455 11.00000 0.12373 0.10569 = 0.17641 0.03359 0.09621 0.01109 F1 4 0.783046 1.465809 0.527830 11.00000 0.07665 0.15441 = 0.06681 0.05675 0.03682 0.04907 F2 4 0.938296 1.310727 0.551232 11.00000 0.10116 0.14349 = 0.09295 0.03164 0.06759 0.05812 F3 4 1.041018 1.516408 0.703371 11.00000 0.05623 0.11487 = 0.08682 0.03447 0.03206 0.01444 O1 3 0.900828 1.264524 0.786193 11.00000 0.05399 0.07803 = 0.05672 0.01255 0.01754 0.03139 AFIX 83 H1 2 0.999388 1.329045 0.838329 11.00000 -1.50000 AFIX 0 O2 3 0.734927 1.546565 1.003163 11.00000 0.05904 0.08925 = 0.04450 0.01032 0.02091 0.03147 C1 1 0.237587 0.993193 0.777898 11.00000 0.07619 0.05456 = 0.09172 -0.00042 0.03861 0.00937 C2 1 0.181176 1.078903 0.689267 11.00000 0.05294 0.07389 = 0.10453 -0.00020 0.03001 0.00787 AFIX 43 H2 2 0.062941 1.091751 0.667535 11.00000 -1.20000 AFIX 0 C3 1 0.300467 1.146444 0.632023 11.00000 0.05295 0.07173 = 0.07492 0.00416 0.01734 0.01718 AFIX 43 H3 2 0.260620 1.204458 0.571454 11.00000 -1.20000 AFIX 0 C4 1 0.478511 1.130419 0.662131 11.00000 0.05407 0.06137 = 0.05664 -0.00796 0.02041 0.01090 C5 1 0.529524 1.040879 0.752000 11.00000 0.06661 0.07231 = 0.07587 0.00730 0.02523 0.02570 AFIX 43 H5 2 0.646678 1.025986 0.773776 11.00000 -1.20000 AFIX 0 C6 1 0.412782 0.974983 0.808448 11.00000 0.09417 0.06415 = 0.09075 0.01485 0.04322 0.02694 AFIX 43 H6 2 0.451459 0.916478 0.868819 11.00000 -1.20000 AFIX 0 C7 1 0.605591 1.203693 0.599214 11.00000 0.05624 0.07582 = 0.05242 -0.00106 0.01652 0.02054 AFIX 23 H7A 2 0.534047 1.242115 0.525849 11.00000 -1.20000 H7B 2 0.647934 1.129607 0.558543 11.00000 -1.20000 AFIX 0 C8 1 0.778679 1.330941 0.700830 11.00000 0.05000 0.06961 = 0.04513 0.01460 0.01849 0.02393 C9 1 0.885486 1.407464 0.621444 11.00000 0.05478 0.10381 = 0.05854 0.02029 0.02581 0.03070 C10 1 0.727384 1.444789 0.783190 11.00000 0.03975 0.06386 = 0.04057 0.01156 0.01534 0.01413 C11 1 0.769642 1.451019 0.914979 11.00000 0.04031 0.07122 = 0.04797 0.01132 0.01422 0.01933 AFIX 43 H11 2 0.828615 1.384177 0.951482 11.00000 -1.20000 AFIX 0 C12 1 0.654102 1.653692 0.945028 11.00000 0.06578 0.07636 = 0.07205 0.00591 0.02518 0.02741 AFIX 23 H12A 2 0.754110 1.737889 0.948272 11.00000 -1.20000 H12B 2 0.591288 1.689515 0.999542 11.00000 -1.20000 AFIX 0 C13 1 0.515098 1.588781 0.799422 11.00000 0.06877 0.08619 = 0.07027 0.01311 0.02110 0.04180 AFIX 23 H13A 2 0.461497 1.663259 0.763663 11.00000 -1.20000 H13B 2 0.413089 1.505921 0.795680 11.00000 -1.20000 AFIX 0 C14 1 0.612882 1.535815 0.712371 11.00000 0.06110 0.07283 = 0.05379 0.01610 0.01787 0.02549 AFIX 23 H14A 2 0.519439 1.476411 0.623052 11.00000 -1.20000 H14B 2 0.694462 1.620718 0.698633 11.00000 -1.20000 AFIX 0 HKLF 4 REM 00SOT039 in P-1 REM R1 = 0.0576 for 1389 Fo > 4sig(Fo) and 0.1379 for all 2944 data REM 182 parameters refined using 0 restraints END WGHT 0.0770 0.1604 REM Highest difference peak 0.438, deepest hole -0.548, 1-sigma level 0.067 Q1 1 -0.0179 0.8972 0.7535 11.00000 0.05 0.44 Q2 1 0.1346 0.8388 0.8216 11.00000 0.05 0.36 Q3 1 0.9218 1.8356 0.9308 11.00000 0.05 0.25 Q4 1 0.8148 1.7378 0.8594 11.00000 0.05 0.23 Q5 1 0.3667 1.1058 0.6411 11.00000 0.05 0.21 Q6 1 1.0191 1.7049 0.6974 11.00000 0.05 0.20 Q7 1 -0.0563 0.7337 0.7449 11.00000 0.05 0.20 Q8 1 0.6809 1.2617 0.6557 11.00000 0.05 0.19 Q9 1 0.8661 1.6579 0.9820 11.00000 0.05 0.18 Q10 1 0.7452 1.1864 0.9142 11.00000 0.05 0.18