TITL 99SOT029 in C2/c CELL 0.71073 21.241 16.179 10.732 90.00 92.64 90.00 ZERR 8.00 0.004 0.003 0.002 0.00 0.03 0.00 LATT 7 SYMM -X, Y, .5-Z SFAC C H O F UNIT 152 144 32 48 L.S. 4 BOND FMAP 2 PLAN 10 OMIT 1 1 0 OMIT 2 0 0 ACTA WGHT 0.100000 FVAR 0.11767 F1 4 0.406852 -0.294328 0.474364 11.00000 0.05827 0.08008 = 0.07417 -0.04151 0.02048 0.00005 F2 4 0.446691 -0.173324 0.460469 11.00000 0.10601 0.06858 = 0.09094 0.02268 0.07031 0.03158 F3 4 0.476869 -0.252377 0.606762 11.00000 0.04576 0.07410 = 0.08707 -0.01432 0.00184 0.02623 F4 4 0.425539 0.029093 0.735421 11.00000 0.03703 0.03822 = 0.05891 0.01104 0.00333 -0.00971 F5 4 0.444916 -0.051602 0.890830 11.00000 0.03463 0.04046 = 0.05740 0.00299 -0.01112 -0.00095 F6 4 0.366208 0.032419 0.891630 11.00000 0.04193 0.03050 = 0.05991 -0.01044 0.00535 -0.00469 O1 3 0.255264 -0.267811 0.799028 11.00000 0.05015 0.02264 = 0.03401 -0.00073 0.00945 -0.00828 O2 3 0.396984 -0.122436 0.672649 11.00000 0.03265 0.03011 = 0.04010 0.00029 0.00943 0.00103 O3 3 0.308427 -0.039569 0.683731 11.00000 0.02940 0.02982 = 0.03530 0.01022 0.00416 0.00033 AFIX 83 H3 2 0.324934 -0.010817 0.631439 11.00000 -1.50000 AFIX 0 O4 3 0.324618 -0.097598 1.043468 11.00000 0.03919 0.02585 = 0.03211 -0.00358 -0.00310 0.00839 C1 1 0.282669 -0.197751 0.742275 11.00000 0.03344 0.02284 = 0.03069 0.00315 0.00425 -0.00171 AFIX 13 H1 2 0.249618 -0.163443 0.701933 11.00000 -1.20000 AFIX 0 C2 1 0.243035 -0.325953 0.699557 11.00000 0.06220 0.02810 = 0.04188 -0.00765 0.00622 -0.00846 AFIX 23 H2A 2 0.203977 -0.312437 0.653678 11.00000 -1.20000 H2B 2 0.239801 -0.381569 0.732410 11.00000 -1.20000 AFIX 0 C3 1 0.298937 -0.319331 0.614709 11.00000 0.05069 0.03166 = 0.03687 -0.00514 0.00604 0.00059 AFIX 23 H3A 2 0.330353 -0.361409 0.634526 11.00000 -1.20000 H3B 2 0.285372 -0.323847 0.527428 11.00000 -1.20000 AFIX 0 C4 1 0.323750 -0.234017 0.645323 11.00000 0.03839 0.02675 = 0.03068 -0.00059 0.00315 0.00571 C5 1 0.376268 -0.195833 0.619545 11.00000 0.03546 0.03227 = 0.03046 0.00164 0.00479 0.00606 C6 1 0.426275 -0.228086 0.539267 11.00000 0.04883 0.03896 = 0.04814 -0.00090 0.01232 0.00852 C7 1 0.354842 -0.081773 0.753722 11.00000 0.02775 0.02661 = 0.03326 0.00185 0.00371 0.00404 C8 1 0.398547 -0.018323 0.819592 11.00000 0.02993 0.02910 = 0.04409 0.00292 0.00199 0.00064 C9 1 0.321923 -0.146169 0.836787 11.00000 0.02949 0.02150 = 0.02997 0.00014 0.00388 0.00133 C10 1 0.369922 -0.199055 0.913373 11.00000 0.03781 0.02485 = 0.03422 0.00048 0.00140 0.00861 AFIX 23 H10A 2 0.358065 -0.256938 0.910001 11.00000 -1.20000 H10B 2 0.411709 -0.193193 0.881610 11.00000 -1.20000 AFIX 0 C11 1 0.368600 -0.166259 1.047683 11.00000 0.04100 0.02808 = 0.03844 -0.00004 -0.00277 0.01190 AFIX 23 H11A 2 0.354646 -0.209042 1.103404 11.00000 -1.20000 H11B 2 0.410202 -0.147874 1.076689 11.00000 -1.20000 AFIX 0 C12 1 0.280624 -0.114571 0.941209 11.00000 0.03213 0.02249 = 0.02968 0.00100 0.00114 0.00161 AFIX 13 H12 2 0.254873 -0.161397 0.966488 11.00000 -1.20000 AFIX 0 C13 1 0.235578 -0.041380 0.918618 11.00000 0.03392 0.02360 = 0.03558 0.00218 0.00332 0.00405 AFIX 23 H13A 2 0.254543 0.007766 0.956040 11.00000 -1.20000 H13B 2 0.230242 -0.031768 0.829543 11.00000 -1.20000 AFIX 0 C14 1 0.171551 -0.054294 0.971054 11.00000 0.03294 0.02340 = 0.03733 0.00308 0.00013 0.00485 C15 1 0.126252 -0.101510 0.905965 11.00000 0.04515 0.03009 = 0.04468 -0.00069 0.00019 0.00008 AFIX 43 H15 2 0.135809 -0.125612 0.830467 11.00000 -1.20000 AFIX 0 C16 1 0.067244 -0.113024 0.952136 11.00000 0.03858 0.03725 = 0.06751 0.00415 -0.00464 -0.00861 AFIX 43 H16 2 0.037497 -0.144761 0.907459 11.00000 -1.20000 AFIX 0 C17 1 0.052165 -0.078100 1.063154 11.00000 0.03473 0.04349 = 0.08616 0.00468 0.01791 -0.00010 AFIX 43 H17 2 0.012284 -0.085622 1.093632 11.00000 -1.20000 AFIX 0 C18 1 0.096183 -0.032247 1.128437 11.00000 0.05318 0.06577 = 0.06914 -0.02072 0.02595 -0.01111 AFIX 43 H18 2 0.086476 -0.009072 1.204495 11.00000 -1.20000 AFIX 0 C19 1 0.155483 -0.019846 1.082225 11.00000 0.03871 0.05559 = 0.04851 -0.01487 0.00587 -0.00932 AFIX 43 H19 2 0.184801 0.012318 1.127303 11.00000 -1.20000 AFIX 0 HKLF 4 REM 99SOT029 in C2/c REM R1 = 0.0499 for 2262 Fo > 4sig(Fo) and 0.1220 for all 4175 data REM 262 parameters refined using 0 restraints END WGHT 0.0621 0.0000 REM Highest difference peak 0.275, deepest hole -0.334, 1-sigma level 0.052 Q1 1 0.3358 -0.1145 0.8032 11.00000 0.05 0.27 Q2 1 0.4822 -0.2106 0.5351 11.00000 0.05 0.24 Q3 1 0.4050 -0.2348 0.4367 11.00000 0.05 0.23 Q4 1 0.4198 -0.1946 0.3900 11.00000 0.05 0.21 Q5 1 0.3004 -0.1264 0.8738 11.00000 0.05 0.20 Q6 1 0.3990 -0.1919 0.4310 11.00000 0.05 0.18 Q7 1 0.3075 -0.2205 0.6820 11.00000 0.05 0.18 Q8 1 0.3689 -0.2209 0.6550 11.00000 0.05 0.17 Q9 1 0.0579 -0.0725 0.9850 11.00000 0.05 0.17 Q10 1 0.4787 0.0445 0.6558 11.00000 0.05 0.17