TITL S92 in P-1 CELL 0.71073 11.352 12.894 17.223 68.61 83.13 80.13 ZERR 2.00 0.002 0.003 0.003 0.03 0.03 0.03 LATT 1 SFAC C H N O F UNIT 96 104 4 22 12 L.S. 4 BOND FMAP 2 PLAN 10 OMIT 0 1 1 OMIT 0 1 0 OMIT -1 -1 1 OMIT -2 1 1 OMIT 1 0 0 OMIT -5 3 1 OMIT -1 2 1 OMIT 3 5 0 OMIT 3 -1 4 OMIT 0 0 1 OMIT -3 -4 1 OMIT 5 4 6 OMIT -2 -2 1 ACTA WGHT 0.100000 FVAR 0.33701 0.77987 O1 4 0.333560 0.191336 0.018808 11.00000 0.05602 0.02583 = 0.02436 -0.00755 -0.00525 -0.00243 O2 4 0.074464 0.330724 -0.102022 11.00000 0.03823 0.04449 = 0.03092 -0.00936 -0.00087 0.00168 O3 4 -0.127579 0.388293 -0.009864 11.00000 0.04087 0.03101 = 0.04137 -0.01216 0.00990 -0.00906 O4 4 0.231861 0.209217 0.553379 11.00000 0.03981 0.02024 = 0.02827 -0.01024 -0.00374 -0.00108 O5 4 0.379453 -0.086199 0.454896 11.00000 0.03905 0.03238 = 0.02419 -0.01134 -0.00208 -0.01264 O6 4 0.496651 0.028250 0.305005 11.00000 0.03199 0.02351 = 0.03098 -0.00784 -0.00366 -0.00437 N1 3 0.265106 0.442807 -0.076712 11.00000 0.03421 0.03068 = 0.02867 -0.00387 0.00568 0.00050 H1 2 0.224587 -0.116473 0.638511 11.00000 0.03899 N2 3 0.308647 -0.098059 0.637996 11.00000 0.03018 0.02184 = 0.02288 -0.00901 0.00073 -0.00539 H2 2 0.331882 0.453469 -0.073534 11.00000 0.04909 C1 1 0.323632 0.278979 0.053553 11.00000 0.05199 0.02701 = 0.02789 -0.00935 -0.00356 -0.00566 AFIX 23 H1A 2 0.400207 0.306334 0.045809 11.00000 -1.20000 H1B 2 0.302635 0.248808 0.113054 11.00000 -1.20000 AFIX 0 C2 1 0.229247 0.374933 0.011682 11.00000 0.04325 0.03131 = 0.02413 -0.00646 0.00562 -0.00307 AFIX 23 H2A 2 0.156431 0.344816 0.012078 11.00000 -1.20000 H2B 2 0.211513 0.424258 0.043944 11.00000 -1.20000 AFIX 0 C3 1 0.271864 0.382100 -0.137873 11.00000 0.04182 0.03890 = 0.02404 -0.00603 0.00601 0.00411 AFIX 23 H3A 2 0.324938 0.416676 -0.185460 11.00000 -1.20000 H3B 2 0.307550 0.304790 -0.111197 11.00000 -1.20000 AFIX 0 C4 1 0.154378 0.381775 -0.169184 11.00000 0.04706 0.03997 = 0.02567 -0.00739 0.00033 0.00550 AFIX 23 H4A 2 0.119781 0.458436 -0.199141 11.00000 -1.20000 H4B 2 0.167193 0.341042 -0.207665 11.00000 -1.20000 AFIX 0 C5 1 -0.043985 0.345326 -0.127579 11.00000 0.04332 0.04637 = 0.04402 -0.02190 -0.00852 -0.00006 AFIX 23 H5A 2 -0.047139 0.299401 -0.160884 11.00000 -1.20000 H5B 2 -0.067861 0.423389 -0.161215 11.00000 -1.20000 AFIX 0 C6 1 -0.126017 0.311158 -0.051345 11.00000 0.04412 0.03231 = 0.05408 -0.01684 -0.00708 -0.00596 AFIX 23 H6A 2 -0.206016 0.312554 -0.066502 11.00000 -1.20000 H6B 2 -0.097917 0.235461 -0.015068 11.00000 -1.20000 AFIX 0 C7 1 -0.204714 0.366970 0.063263 11.00000 0.04299 0.03087 = 0.04692 -0.00417 0.01333 -0.00445 AFIX 23 H7A 2 -0.185871 0.289507 0.099904 11.00000 -1.20000 H7B 2 -0.287200 0.378843 0.048823 11.00000 -1.20000 AFIX 0 C8 1 -0.188958 0.445301 0.107102 11.00000 0.04315 0.03275 = 0.03231 -0.00179 0.00568 0.00551 AFIX 23 H8A 2 -0.207777 0.409594 0.166460 11.00000 -1.20000 H8B 2 -0.105550 0.456897 0.099717 11.00000 -1.20000 AFIX 0 C9 1 0.358736 0.083654 0.074892 11.00000 0.04717 0.02564 = 0.02083 -0.00848 -0.00455 -0.00236 C10 1 0.478279 0.036881 0.090079 11.00000 0.04275 0.03392 = 0.02682 -0.01862 -0.00295 -0.00277 C11 1 0.576967 0.095580 0.048839 11.00000 0.04956 0.03994 = 0.03791 -0.02306 0.00132 -0.00715 AFIX 43 H11 2 0.563025 0.167908 0.009754 11.00000 -1.20000 AFIX 0 C12 1 0.690844 0.046364 0.066402 11.00000 0.04519 0.06586 = 0.05804 -0.04084 0.00511 -0.01172 AFIX 43 H12 2 0.754553 0.084727 0.038484 11.00000 -1.20000 AFIX 0 C13 1 0.713958 -0.063930 0.127419 11.00000 0.04726 0.06237 = 0.06596 -0.03851 -0.01243 0.01063 AFIX 43 H13 2 0.792453 -0.096051 0.139688 11.00000 -1.20000 AFIX 0 C14 1 0.623293 -0.121504 0.167143 11.00000 0.06008 0.04392 = 0.04625 -0.02639 -0.01432 0.01041 AFIX 43 H14 2 0.640131 -0.192734 0.207177 11.00000 -1.20000 AFIX 0 C15 1 0.501421 -0.075900 0.149359 11.00000 0.05179 0.03239 = 0.02929 -0.01897 -0.00828 0.00436 C16 1 0.406901 -0.135148 0.186766 11.00000 0.06194 0.02531 = 0.02678 -0.00836 -0.00690 -0.00168 AFIX 43 H16 2 0.422945 -0.208298 0.224274 11.00000 -1.20000 AFIX 0 C17 1 0.288597 -0.089149 0.170253 11.00000 0.05693 0.03133 = 0.02443 -0.01174 -0.00265 -0.00872 C18 1 0.189394 -0.148158 0.210595 11.00000 0.07450 0.03743 = 0.03966 -0.01094 0.00306 -0.02077 AFIX 43 H18 2 0.203753 -0.221536 0.248044 11.00000 -1.20000 AFIX 0 C19 1 0.075232 -0.099131 0.195232 11.00000 0.05973 0.05993 = 0.06519 -0.02347 0.01080 -0.02719 AFIX 43 H19 2 0.012170 -0.138370 0.223268 11.00000 -1.20000 AFIX 0 C20 1 0.050911 0.010946 0.137092 11.00000 0.04981 0.05709 = 0.07035 -0.02498 -0.00446 -0.01140 AFIX 43 H20 2 -0.028055 0.043098 0.126580 11.00000 -1.20000 AFIX 0 C21 1 0.140986 0.070313 0.096447 11.00000 0.04905 0.03871 = 0.04734 -0.01621 -0.01015 -0.00633 AFIX 43 H21 2 0.123401 0.142207 0.057439 11.00000 -1.20000 AFIX 0 C22 1 0.262953 0.023695 0.112823 11.00000 0.04622 0.03204 = 0.02696 -0.01328 -0.00473 -0.00594 C23 1 0.244223 0.103640 0.621484 11.00000 0.03652 0.02145 = 0.02676 -0.00734 -0.00236 -0.00253 AFIX 23 H23A 2 0.166407 0.082027 0.645346 11.00000 -1.20000 H23B 2 0.288527 0.107537 0.664909 11.00000 -1.20000 AFIX 0 C24 1 0.312571 0.021389 0.582373 11.00000 0.03169 0.02079 = 0.02561 -0.00773 -0.00249 -0.00415 AFIX 23 H24A 2 0.278701 0.034146 0.530023 11.00000 -1.20000 H24B 2 0.395375 0.034977 0.570082 11.00000 -1.20000 AFIX 0 C25 1 0.384406 -0.180239 0.602105 11.00000 0.02912 0.02222 = 0.02825 -0.01085 0.00150 -0.00410 AFIX 23 H25A 2 0.465993 -0.163011 0.591129 11.00000 -1.20000 H25B 2 0.385689 -0.255626 0.643126 11.00000 -1.20000 AFIX 0 C26 1 0.339180 -0.177403 0.522582 11.00000 0.03534 0.02446 = 0.02879 -0.01180 0.00148 -0.00892 AFIX 23 H26A 2 0.368759 -0.247458 0.513420 11.00000 -1.20000 H26B 2 0.252320 -0.168561 0.526789 11.00000 -1.20000 AFIX 0 C27 1 0.336816 -0.072782 0.377002 11.00000 0.03337 0.03265 = 0.02860 -0.01541 -0.00492 -0.00469 AFIX 23 H27A 2 0.250556 -0.071236 0.382216 11.00000 -1.20000 H27B 2 0.372971 -0.135078 0.359373 11.00000 -1.20000 AFIX 0 C28 1 0.369539 0.035185 0.314496 11.00000 0.03352 0.02931 = 0.02973 -0.01123 -0.00736 -0.00060 AFIX 23 H28A 2 0.337679 0.048794 0.261311 11.00000 -1.20000 H28B 2 0.335675 0.097001 0.333272 11.00000 -1.20000 AFIX 0 C29 1 0.535513 0.133213 0.258322 11.00000 0.04668 0.02385 = 0.02481 -0.00615 -0.00696 -0.00620 AFIX 23 H29A 2 0.487795 0.191664 0.275932 11.00000 -1.20000 H29B 2 0.525503 0.151616 0.199426 11.00000 -1.20000 AFIX 0 C30 1 0.335097 -0.127107 0.728111 11.00000 0.03943 0.02474 = 0.02060 -0.00616 0.00221 -0.00713 AFIX 23 H30A 2 0.288360 -0.071118 0.748809 11.00000 -1.20000 H30B 2 0.308964 -0.199115 0.760905 11.00000 -1.20000 AFIX 0 C31 1 0.192484 0.300541 0.578861 11.00000 0.03532 0.01880 = 0.02304 -0.00626 -0.00401 -0.00239 C32 1 0.069920 0.337033 0.584573 11.00000 0.03241 0.02117 = 0.02200 -0.00343 -0.00475 -0.00533 C33 1 -0.017973 0.283074 0.566715 11.00000 0.03809 0.02487 = 0.03103 -0.00661 -0.00465 -0.00883 AFIX 43 H33 2 0.005537 0.220212 0.551281 11.00000 -1.20000 AFIX 0 C34 1 -0.135991 0.323883 0.572353 11.00000 0.03504 0.03765 = 0.03626 -0.00681 -0.00587 -0.01551 AFIX 43 H34 2 -0.192492 0.288317 0.560430 11.00000 -1.20000 AFIX 0 C35 1 -0.174926 0.418484 0.595744 11.00000 0.02772 0.03872 = 0.03436 -0.00715 0.00005 -0.00568 AFIX 43 H35 2 -0.256354 0.444350 0.599217 11.00000 -1.20000 AFIX 0 C36 1 -0.094793 0.472196 0.613247 11.00000 0.02911 0.03071 = 0.02828 -0.00744 0.00184 -0.00251 AFIX 43 H36 2 -0.121864 0.534319 0.629057 11.00000 -1.20000 AFIX 0 C37 1 0.031125 0.434625 0.607741 11.00000 0.03027 0.02483 = 0.02075 -0.00352 -0.00096 -0.00393 C38 1 0.115505 0.490230 0.622989 11.00000 0.03313 0.02191 = 0.02340 -0.00718 -0.00207 -0.00252 AFIX 43 H38 2 0.089884 0.553445 0.637701 11.00000 -1.20000 AFIX 0 C39 1 0.238079 0.452882 0.616616 11.00000 0.03016 0.02146 = 0.02074 -0.00477 -0.00240 -0.00456 C40 1 0.325481 0.509467 0.632217 11.00000 0.03656 0.02586 = 0.02965 -0.01039 -0.00163 -0.00765 AFIX 43 H40 2 0.300574 0.571930 0.647954 11.00000 -1.20000 AFIX 0 C41 1 0.444414 0.473245 0.624369 11.00000 0.03251 0.03691 = 0.03859 -0.01376 -0.00343 -0.01067 AFIX 43 H41 2 0.500212 0.510947 0.634706 11.00000 -1.20000 AFIX 0 C42 1 0.483718 0.378047 0.600443 11.00000 0.02702 0.03399 = 0.04261 -0.01285 -0.00225 -0.00240 AFIX 43 H42 2 0.565349 0.354446 0.594576 11.00000 -1.20000 AFIX 0 C43 1 0.403828 0.320884 0.585985 11.00000 0.03097 0.02656 = 0.03494 -0.01090 -0.00291 -0.00018 AFIX 43 H43 2 0.431300 0.258150 0.570989 11.00000 -1.20000 AFIX 0 C44 1 0.278188 0.356169 0.593585 11.00000 0.02979 0.02189 = 0.02269 -0.00622 -0.00336 -0.00259 C45 1 1.060325 0.247618 0.284769 11.00000 0.03525 0.03642 = 0.10409 -0.01893 0.01277 -0.00093 C46 1 0.934797 0.217252 0.313123 11.00000 0.04116 0.02912 = 0.03332 -0.00861 -0.00438 -0.00590 C47 1 0.364520 0.464553 0.212477 11.00000 0.03815 0.04236 = 0.04129 -0.01747 -0.00704 -0.00599 C48 1 0.488091 0.464693 0.170458 11.00000 0.04808 0.02439 = 0.03583 -0.01169 0.00732 -0.00528 F1 5 1.126805 0.186701 0.250006 11.00000 0.05149 0.15468 = 0.16550 -0.10941 0.03478 -0.01928 F2 5 1.063398 0.354140 0.255084 11.00000 0.07549 0.07387 = 0.27707 -0.04051 0.05720 -0.03363 F3 5 1.124974 0.229192 0.351101 21.00000 0.03836 0.20889 = 0.14345 -0.11238 -0.00619 -0.03577 F3' 5 1.054761 0.301127 0.190665 -21.00000 0.02255 0.11256 = 0.05434 0.03923 0.01969 0.01488 F4 5 0.316509 0.565995 0.215530 11.00000 0.06158 0.06492 = 0.07989 -0.03303 0.01184 0.01159 F5 5 0.288084 0.439686 0.170925 11.00000 0.04770 0.13677 = 0.08806 -0.06032 -0.00752 -0.03097 F6 5 0.356102 0.394549 0.291499 11.00000 0.05137 0.07619 = 0.05117 -0.00825 0.01162 -0.01317 O7 4 0.852112 0.295808 0.298725 11.00000 0.03536 0.04215 = 0.05510 -0.01283 -0.00101 0.00037 O8 4 0.927543 0.115014 0.349281 11.00000 0.04313 0.03754 = 0.07083 -0.00767 -0.00587 -0.00501 O9 4 0.498709 0.536476 0.100432 11.00000 0.04646 0.06269 = 0.03999 -0.00277 -0.00063 0.00118 O10 4 0.568434 0.395117 0.212913 11.00000 0.03674 0.03592 = 0.06109 0.00107 -0.00021 -0.00100 O11 4 0.934047 0.041085 0.521101 10.60000 0.10341 0.17460 = 0.09699 -0.00271 -0.00857 0.05096 HKLF 4 REM S92 in P-1 REM R1 = 0.0595 for 7412 Fo > 4sig(Fo) and 0.0884 for all 10538 data REM 622 parameters refined using 0 restraints END WGHT 0.0928 0.8408 REM Highest difference peak 0.561, deepest hole -0.719, 1-sigma level 0.059 Q1 1 0.4246 0.4781 0.1522 11.00000 0.05 0.56 Q2 1 1.0864 0.2989 0.3202 11.00000 0.05 0.52 Q3 1 1.1410 0.1782 0.3135 11.00000 0.05 0.45 Q4 1 1.0275 0.0812 0.3586 11.00000 0.05 0.41 Q5 1 0.9970 0.1790 0.3122 11.00000 0.05 0.36 Q6 1 1.0446 0.0475 0.5005 11.00000 0.05 0.34 Q7 1 1.0623 0.3291 0.2084 11.00000 0.05 0.31 Q8 1 0.8739 0.2175 0.2925 11.00000 0.05 0.30 Q9 1 1.1371 0.2244 0.3696 11.00000 0.05 0.28 Q10 1 0.3327 0.3624 0.2008 11.00000 0.05 0.28