TITL 99SRC141 in P2(1)/c CELL 0.71073 10.082 20.406 18.756 90.00 103.87 90.00 ZERR 4.00 0.002 0.004 0.004 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H O SB UNIT 184 148 24 4 L.S. 4 BOND FMAP 2 PLAN 10 ACTA HTAB OMIT 0 1 1 OMIT -1 1 1 OMIT 1 0 0 OMIT 2 8 0 WGHT 0.100000 FVAR 0.11650 SB1 4 0.149259 0.355445 0.100394 11.00000 0.01615 0.01097 = 0.01360 0.00018 -0.00026 -0.00049 O1 3 0.055475 0.268736 0.046082 11.00000 0.02175 0.01509 = 0.01723 -0.00219 -0.00091 -0.00192 O2 3 -0.068992 0.337209 -0.035933 11.00000 0.02372 0.01824 = 0.02086 0.00220 0.00097 0.00051 O3 3 -0.172958 0.241853 -0.128465 11.00000 0.02808 0.02847 = 0.01242 0.00331 -0.00560 -0.00015 AFIX 83 H3 2 -0.226136 0.272183 -0.128079 11.00000 -1.50000 AFIX 0 O4 3 0.236013 0.434689 0.167082 11.00000 0.02281 0.01275 = 0.02187 -0.00151 0.00030 -0.00206 O5 3 0.121872 0.502245 0.080487 11.00000 0.02619 0.01783 = 0.02047 -0.00350 -0.00064 0.00152 O6 3 0.264478 0.605335 0.152123 11.00000 0.02353 0.01457 = 0.02041 0.00425 0.00179 -0.00297 AFIX 83 H6 2 0.192484 0.614835 0.123022 11.00000 -1.50000 AFIX 0 C1 1 0.239264 0.373896 0.012353 11.00000 0.02318 0.01643 = 0.01910 -0.00061 0.00547 -0.00091 C2 1 0.179347 0.413324 -0.046946 11.00000 0.03051 0.01870 = 0.02222 0.00214 0.00329 -0.00157 AFIX 43 H2 2 0.101488 0.437608 -0.046509 11.00000 -1.20000 AFIX 0 C3 1 0.237299 0.415925 -0.106726 11.00000 0.05108 0.02806 = 0.02253 0.00510 0.01258 -0.00231 AFIX 43 H3A 2 0.197564 0.441747 -0.147050 11.00000 -1.20000 AFIX 0 C4 1 0.354057 0.380304 -0.106811 11.00000 0.06996 0.03806 = 0.04002 0.00771 0.03697 0.00490 AFIX 43 H4 2 0.392369 0.382162 -0.147204 11.00000 -1.20000 AFIX 0 C5 1 0.413632 0.342106 -0.047187 11.00000 0.05637 0.04809 = 0.05696 0.01735 0.03640 0.02441 AFIX 43 H5 2 0.493065 0.318873 -0.047019 11.00000 -1.20000 AFIX 0 C6 1 0.355920 0.338237 0.012113 11.00000 0.03739 0.03763 = 0.03600 0.01496 0.01699 0.01557 AFIX 43 H6A 2 0.395175 0.311739 0.051925 11.00000 -1.20000 AFIX 0 C7 1 -0.037859 0.372417 0.128904 11.00000 0.02074 0.01197 = 0.02084 -0.00376 0.00527 -0.00332 C8 1 -0.144016 0.408505 0.086096 11.00000 0.02455 0.02093 = 0.02549 0.00046 0.00395 0.00117 AFIX 43 H8 2 -0.131786 0.431866 0.045578 11.00000 -1.20000 AFIX 0 C9 1 -0.268413 0.409048 0.104884 11.00000 0.02607 0.02290 = 0.04308 -0.00389 0.00565 0.00394 AFIX 43 H9 2 -0.340911 0.432563 0.076237 11.00000 -1.20000 AFIX 0 C10 1 -0.286737 0.375125 0.165688 11.00000 0.02983 0.03278 = 0.04802 -0.00837 0.01971 -0.00406 AFIX 43 H10 2 -0.371717 0.375100 0.176915 11.00000 -1.20000 AFIX 0 C11 1 -0.179216 0.341360 0.209658 11.00000 0.04473 0.03079 = 0.02789 -0.00514 0.01761 -0.00776 AFIX 43 H11 2 -0.190733 0.319750 0.251414 11.00000 -1.20000 AFIX 0 C12 1 -0.054559 0.339739 0.191513 11.00000 0.03136 0.02207 = 0.02080 -0.00171 0.00514 -0.00220 AFIX 43 H12 2 0.018183 0.316927 0.220926 11.00000 -1.20000 AFIX 0 C13 1 0.285667 0.293610 0.173216 11.00000 0.01820 0.01668 = 0.01657 0.00266 0.00251 0.00144 C14 1 0.291857 0.227168 0.156736 11.00000 0.02563 0.01668 = 0.02184 0.00137 -0.00352 0.00002 AFIX 43 H14 2 0.228805 0.209248 0.117055 11.00000 -1.20000 AFIX 0 C15 1 0.392120 0.187955 0.199606 11.00000 0.03003 0.01628 = 0.03309 0.00353 0.00602 0.00364 AFIX 43 H15 2 0.395916 0.143704 0.188399 11.00000 -1.20000 AFIX 0 C16 1 0.485812 0.213529 0.258332 11.00000 0.02365 0.02569 = 0.03016 0.00709 -0.00068 0.00672 AFIX 43 H16 2 0.552858 0.186863 0.286788 11.00000 -1.20000 AFIX 0 C17 1 0.479772 0.279128 0.274836 11.00000 0.03745 0.03234 = 0.02739 -0.00173 -0.01659 0.00483 AFIX 43 H17 2 0.543265 0.296605 0.314627 11.00000 -1.20000 AFIX 0 C18 1 0.380439 0.319307 0.232952 11.00000 0.03174 0.02089 = 0.02561 -0.00534 -0.00508 0.00224 AFIX 43 H18 2 0.377134 0.363441 0.244775 11.00000 -1.20000 AFIX 0 C19 1 -0.037792 0.281523 -0.013228 11.00000 0.01599 0.01949 = 0.01544 -0.00157 0.00279 -0.00148 C20 1 -0.112540 0.221837 -0.054492 11.00000 0.02077 0.01954 = 0.01207 0.00016 -0.00380 -0.00238 C21 1 -0.005935 0.169370 -0.058354 11.00000 0.02128 0.02010 = 0.01903 -0.00773 -0.00138 -0.00358 C22 1 0.009502 0.113700 -0.014884 11.00000 0.02590 0.02571 = 0.03041 -0.00131 0.00311 -0.00066 AFIX 43 H22 2 -0.048353 0.106264 0.016151 11.00000 -1.20000 AFIX 0 C23 1 0.112806 0.068696 -0.017988 11.00000 0.03185 0.02862 = 0.04488 -0.00304 0.00085 0.00490 AFIX 43 H23 2 0.122949 0.031163 0.010944 11.00000 -1.20000 AFIX 0 C24 1 0.198732 0.079322 -0.063002 11.00000 0.02663 0.04459 = 0.05166 -0.02300 -0.00086 0.00963 AFIX 43 H24 2 0.266470 0.048951 -0.065096 11.00000 -1.20000 AFIX 0 C25 1 0.184786 0.135187 -0.105326 11.00000 0.03204 0.05938 = 0.04206 -0.00898 0.01563 0.00535 AFIX 43 H25 2 0.244143 0.142973 -0.135458 11.00000 -1.20000 AFIX 0 C26 1 0.082492 0.179715 -0.103016 11.00000 0.03288 0.04072 = 0.02885 -0.00193 0.00826 -0.00170 AFIX 43 H26 2 0.073242 0.217182 -0.132022 11.00000 -1.20000 AFIX 0 C27 1 -0.225020 0.199409 -0.018331 11.00000 0.01845 0.01620 = 0.02357 0.00182 -0.00103 0.00082 C28 1 -0.315936 0.151779 -0.054572 11.00000 0.02781 0.02349 = 0.02603 -0.00376 0.00351 -0.00432 AFIX 43 H28 2 -0.301029 0.131926 -0.096600 11.00000 -1.20000 AFIX 0 C29 1 -0.428096 0.133823 -0.028529 11.00000 0.02779 0.02651 = 0.04095 -0.00223 0.00314 -0.01153 AFIX 43 H29 2 -0.488233 0.102095 -0.053074 11.00000 -1.20000 AFIX 0 C30 1 -0.450643 0.163086 0.033986 11.00000 0.02763 0.02910 = 0.04513 0.00622 0.01349 -0.00538 AFIX 43 H30 2 -0.527393 0.151949 0.050697 11.00000 -1.20000 AFIX 0 C31 1 -0.360137 0.208421 0.071299 11.00000 0.03620 0.03187 = 0.03425 -0.00324 0.01352 -0.00468 AFIX 43 H31 2 -0.373530 0.226848 0.114382 11.00000 -1.20000 AFIX 0 C32 1 -0.248789 0.226844 0.044974 11.00000 0.03029 0.02487 = 0.02720 -0.00677 0.00731 -0.00984 AFIX 43 H32 2 -0.188718 0.258257 0.070260 11.00000 -1.20000 AFIX 0 C33 1 0.195355 0.492860 0.141352 11.00000 0.01385 0.01405 = 0.02208 -0.00159 0.00461 -0.00138 C34 1 0.243295 0.550421 0.195076 11.00000 0.01923 0.01404 = 0.01672 0.00075 0.00213 -0.00338 C35 1 0.379535 0.534998 0.247840 11.00000 0.01949 0.00954 = 0.01974 -0.00094 0.00078 -0.00258 C36 1 0.489379 0.516868 0.218662 11.00000 0.02368 0.02643 = 0.02056 -0.00697 0.00343 -0.00280 AFIX 43 H36 2 0.478318 0.515530 0.168012 11.00000 -1.20000 AFIX 0 C37 1 0.614199 0.500922 0.264373 11.00000 0.02007 0.02831 = 0.03472 -0.00600 0.00469 0.00039 AFIX 43 H37 2 0.686705 0.489009 0.244410 11.00000 -1.20000 AFIX 0 C38 1 0.631628 0.502631 0.339818 11.00000 0.02348 0.02413 = 0.03112 0.00358 -0.00576 -0.00019 AFIX 43 H38 2 0.715371 0.491278 0.370512 11.00000 -1.20000 AFIX 0 C39 1 0.524831 0.521162 0.369386 11.00000 0.02899 0.02698 = 0.02082 0.00448 -0.00024 -0.00196 AFIX 43 H39 2 0.536677 0.522655 0.420083 11.00000 -1.20000 AFIX 0 C40 1 0.399173 0.537659 0.323460 11.00000 0.02279 0.02099 = 0.02308 -0.00035 0.00379 -0.00281 AFIX 43 H40 2 0.327698 0.550593 0.343733 11.00000 -1.20000 AFIX 0 C41 1 0.130579 0.563489 0.235374 11.00000 0.01842 0.01640 = 0.01633 -0.00061 -0.00067 0.00025 C42 1 0.070808 0.512324 0.264902 11.00000 0.02083 0.02021 = 0.02440 -0.00168 0.00356 0.00038 AFIX 43 H42 2 0.095219 0.469365 0.257474 11.00000 -1.20000 AFIX 0 C43 1 -0.024799 0.524422 0.305319 11.00000 0.02235 0.03303 = 0.02290 0.00303 0.00528 -0.00394 AFIX 43 H43 2 -0.063335 0.489662 0.325331 11.00000 -1.20000 AFIX 0 C44 1 -0.063016 0.587659 0.315993 11.00000 0.02490 0.03929 = 0.02806 0.00020 0.00982 0.00643 AFIX 43 H44 2 -0.127955 0.595721 0.342741 11.00000 -1.20000 AFIX 0 C45 1 -0.004683 0.638939 0.286896 11.00000 0.04444 0.02429 = 0.04883 -0.00518 0.01986 0.00763 AFIX 43 H45 2 -0.030165 0.681759 0.294168 11.00000 -1.20000 AFIX 0 C46 1 0.091967 0.627144 0.246753 11.00000 0.03937 0.01728 = 0.03988 -0.00097 0.01750 0.00200 AFIX 43 H46 2 0.131055 0.662103 0.227380 11.00000 -1.20000 AFIX 0 HKLF 4 REM 99SRC141 in P2(1)/c REM R1 = 0.0348 for 6257 Fo > 4sig(Fo) and 0.0474 for all 7657 data REM 478 parameters refined using 0 restraints END WGHT 0.0521 0.0854 REM Highest difference peak 0.840, deepest hole -1.190, 1-sigma level 0.092 Q1 1 0.8532 0.4335 0.3987 11.00000 0.05 0.72 Q2 1 0.5575 0.1447 0.1994 11.00000 0.05 0.69 Q3 1 0.0257 0.3683 0.1171 11.00000 0.05 0.50 Q4 1 0.1743 0.3811 0.0414 11.00000 0.05 0.35 Q5 1 0.0000 0.5000 0.0000 10.50000 0.05 0.33 Q6 1 0.1365 0.4206 0.1010 11.00000 0.05 0.32 Q7 1 0.2049 0.5599 0.2361 11.00000 0.05 0.31 Q8 1 0.2224 0.3860 0.0629 11.00000 0.05 0.29 Q9 1 0.0527 0.2438 -0.1009 11.00000 0.05 0.29 Q10 1 0.3062 0.5382 0.2263 11.00000 0.05 0.29