TITL 2010src0401 in P2(1)/n CELL 0.71073 7.3738 24.5405 21.2954 90.000 97.475 90.000 ZERR 4.00 0.0004 0.0019 0.0016 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O FE CL UNIT 164 160 24 16 8 8 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 FMAP 2 PLAN 5 SIZE 0.02 0.02 0.26 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.000000 79.427803 FVAR 0.21054 MOLE 1 C11 1 0.333071 0.504356 0.676186 11.00000 0.01301 0.02671 = 0.03287 0.00924 0.00680 -0.00028 C12 1 0.357723 0.417256 0.645642 11.00000 0.02452 0.02598 = 0.02431 -0.01226 -0.00391 -0.01072 AFIX 43 H12 2 0.330016 0.390990 0.613034 11.00000 -1.20000 AFIX 0 C13 1 0.482545 0.436656 0.745874 11.00000 0.01811 0.02495 = 0.03427 0.00339 0.01495 0.00149 C14 1 0.570663 0.418434 0.806001 11.00000 0.03340 0.01173 = 0.03238 0.00235 0.01295 0.01109 AFIX 43 H14 2 0.607979 0.381505 0.811544 11.00000 -1.20000 AFIX 0 C15 1 0.601288 0.454272 0.855653 11.00000 0.04711 0.01430 = 0.02145 -0.00087 0.00045 0.00519 C16 1 0.553026 0.510005 0.846529 11.00000 0.03313 0.02263 = 0.03628 -0.00322 0.00020 -0.00669 C17 1 0.470053 0.528218 0.788298 11.00000 0.03953 0.01417 = 0.02992 0.00025 0.01015 0.00572 AFIX 43 H17 2 0.436490 0.565457 0.782822 11.00000 -1.20000 AFIX 0 C18 1 0.435041 0.491537 0.736875 11.00000 0.02182 0.00645 = 0.03696 0.00550 0.00377 0.00505 C19 1 0.703354 0.384129 0.928784 11.00000 0.08086 0.04156 = 0.03156 0.01862 -0.00999 0.01943 AFIX 137 H19A 2 0.589664 0.363571 0.917914 11.00000 -1.50000 H19B 2 0.746790 0.379567 0.973958 11.00000 -1.50000 H19C 2 0.796259 0.370542 0.903724 11.00000 -1.50000 AFIX 0 C20 1 0.566337 0.597986 0.890571 11.00000 0.13805 0.01880 = 0.05455 -0.01130 -0.01931 -0.00244 AFIX 137 H20A 2 0.634348 0.611081 0.856962 11.00000 -1.50000 H20B 2 0.609614 0.616926 0.930211 11.00000 -1.50000 H20C 2 0.435641 0.605238 0.878802 11.00000 -1.50000 AFIX 0 C101 1 0.166043 0.575735 0.609729 11.00000 0.01771 0.01885 = 0.02687 0.00340 0.01505 -0.00191 C102 1 0.121015 0.550134 0.550908 11.00000 0.01581 0.02771 = 0.03450 -0.00016 0.00859 0.00742 AFIX 43 H102 2 0.157906 0.514791 0.539497 11.00000 -1.20000 AFIX 0 C103 1 0.008698 0.587448 0.511262 11.00000 0.02815 0.03084 = 0.02177 0.00208 0.00006 -0.00545 AFIX 43 H103 2 -0.043141 0.580993 0.468702 11.00000 -1.20000 AFIX 0 C104 1 -0.011601 0.635098 0.546013 11.00000 0.01380 0.00658 = 0.04574 0.00922 -0.00044 0.00688 AFIX 43 H104 2 -0.079469 0.666509 0.531251 11.00000 -1.20000 AFIX 0 C105 1 0.086408 0.628049 0.606552 11.00000 0.02773 0.02038 = 0.01957 0.00986 0.00326 0.00486 AFIX 43 H105 2 0.097227 0.654146 0.639780 11.00000 -1.20000 AFIX 0 C111 1 -0.189734 0.518651 0.656698 11.00000 0.02404 0.03240 = 0.05421 0.02213 0.01006 0.00540 AFIX 43 H111 2 -0.110587 0.498815 0.687267 11.00000 -1.20000 AFIX 0 C112 1 -0.262029 0.501350 0.595002 11.00000 0.04652 0.02447 = 0.04010 0.00251 0.01885 -0.00022 AFIX 43 H112 2 -0.240400 0.466864 0.577119 11.00000 -1.20000 AFIX 0 C113 1 -0.369435 0.542526 0.564623 11.00000 0.02757 0.04140 = 0.04373 -0.00005 0.00675 -0.00815 AFIX 43 H113 2 -0.431200 0.540763 0.522645 11.00000 -1.20000 AFIX 0 C114 1 -0.372192 0.587374 0.606027 11.00000 0.02496 0.02579 = 0.05285 0.00535 0.01302 0.00190 AFIX 43 H114 2 -0.435261 0.620866 0.597561 11.00000 -1.20000 AFIX 0 C115 1 -0.260772 0.572084 0.663233 11.00000 0.02900 0.04421 = 0.02684 -0.00600 0.01234 -0.00898 AFIX 43 H115 2 -0.237528 0.594164 0.700044 11.00000 -1.20000 AFIX 0 N11 3 0.274371 0.555999 0.664878 11.00000 0.02476 0.01300 = 0.03291 -0.00538 0.00263 0.00209 AFIX 43 H11 2 0.306890 0.579958 0.694991 11.00000 -1.20000 AFIX 0 N12 3 0.295700 0.468106 0.630688 11.00000 0.04192 0.00757 = 0.02921 -0.00568 0.00154 -0.00143 N13 3 0.450504 0.398296 0.698242 11.00000 0.03375 0.02343 = 0.03214 -0.00621 0.00571 0.00124 O11 4 0.670522 0.440238 0.915383 11.00000 0.05901 0.02273 = 0.03174 0.00788 0.00072 0.01410 O12 4 0.594430 0.541114 0.898875 11.00000 0.07266 0.01076 = 0.02452 -0.00184 -0.01203 -0.00022 FE2 5 -0.171158 0.766470 0.930366 11.00000 0.02941 0.03452 = 0.02329 0.00011 0.00027 0.00400 MOLE 2 C21 1 0.083278 0.740132 0.784733 11.00000 0.02721 0.02388 = 0.02431 0.00320 -0.00778 -0.00856 C22 1 0.147320 0.649705 0.780679 11.00000 0.04382 0.01509 = 0.03667 0.00037 -0.00413 0.00142 AFIX 43 H22 2 0.113284 0.613757 0.790870 11.00000 -1.20000 AFIX 0 C23 1 0.335595 0.706460 0.735490 11.00000 0.03643 0.02314 = 0.01602 -0.00094 -0.00535 -0.00362 C24 1 0.490461 0.713249 0.703417 11.00000 0.02565 0.03303 = 0.01961 -0.00295 -0.00295 0.01299 AFIX 43 H24 2 0.554354 0.682406 0.690622 11.00000 -1.20000 AFIX 0 C25 1 0.546867 0.764603 0.691101 11.00000 0.03541 0.03273 = 0.01102 -0.00955 -0.00343 -0.00352 C26 1 0.455611 0.811057 0.710717 11.00000 0.03658 0.01648 = 0.02711 0.00107 0.00575 0.00391 C27 1 0.301899 0.804730 0.740129 11.00000 0.03290 0.01968 = 0.03048 -0.00443 -0.00377 0.01226 AFIX 43 H27 2 0.235717 0.835832 0.750906 11.00000 -1.20000 AFIX 0 C28 1 0.241414 0.751355 0.754542 11.00000 0.02949 0.00710 = 0.02244 -0.00036 0.00066 -0.00308 C29 1 0.802823 0.732727 0.642497 11.00000 0.04524 0.02559 = 0.04316 -0.01528 0.00729 0.01120 AFIX 137 H29A 2 0.839057 0.708367 0.678408 11.00000 -1.50000 H29B 2 0.912398 0.746785 0.626454 11.00000 -1.50000 H29C 2 0.728076 0.712558 0.608815 11.00000 -1.50000 AFIX 0 C30 1 0.455168 0.907987 0.722880 11.00000 0.05637 0.01154 = 0.06008 -0.00480 0.02668 0.00320 AFIX 137 H30A 2 0.331831 0.913948 0.700664 11.00000 -1.50000 H30B 2 0.532276 0.939492 0.716411 11.00000 -1.50000 H30C 2 0.448873 0.903331 0.768251 11.00000 -1.50000 AFIX 0 C201 1 -0.174872 0.776011 0.835499 11.00000 0.02743 0.02227 = 0.02490 -0.00816 -0.00404 -0.00620 C202 1 -0.278291 0.730052 0.848313 11.00000 0.03968 0.02101 = 0.03188 -0.00485 -0.00180 -0.01090 AFIX 43 H202 2 -0.255978 0.693654 0.836201 11.00000 -1.20000 AFIX 0 C203 1 -0.420933 0.747099 0.882220 11.00000 0.01823 0.03996 = 0.04168 0.00508 0.00023 -0.00108 AFIX 43 H203 2 -0.510727 0.724177 0.896667 11.00000 -1.20000 AFIX 0 C204 1 -0.406892 0.804021 0.890892 11.00000 0.02259 0.03518 = 0.02813 -0.00734 -0.00286 -0.01018 AFIX 43 H204 2 -0.484922 0.826285 0.912160 11.00000 -1.20000 AFIX 0 C205 1 -0.254012 0.821879 0.861835 11.00000 0.02859 0.02333 = 0.02082 0.00800 0.00086 -0.00233 AFIX 43 H205 2 -0.212119 0.858407 0.860356 11.00000 -1.20000 AFIX 0 C211 1 0.096330 0.756575 0.962856 11.00000 0.03458 0.12228 = 0.02587 -0.00650 0.00391 0.02575 AFIX 43 H211 2 0.193335 0.755885 0.937555 11.00000 -1.20000 AFIX 0 C212 1 -0.002822 0.712244 0.980121 11.00000 0.08624 0.09717 = 0.03658 0.00727 -0.01425 0.05740 AFIX 43 H212 2 0.017620 0.675654 0.968278 11.00000 -1.20000 AFIX 0 C213 1 -0.133021 0.727827 1.016158 11.00000 0.07358 0.08029 = 0.03125 0.02620 0.00010 -0.00972 AFIX 43 H213 2 -0.218034 0.704703 1.033021 11.00000 -1.20000 AFIX 0 C214 1 -0.117976 0.784976 1.023798 11.00000 0.03681 0.07658 = 0.02171 -0.00291 -0.00865 0.02348 AFIX 43 H214 2 -0.189921 0.807544 1.047084 11.00000 -1.20000 AFIX 0 C215 1 0.026069 0.802107 0.989777 11.00000 0.03745 0.05522 = 0.03453 -0.01409 -0.00519 -0.01004 AFIX 43 H215 2 0.067024 0.838538 0.986152 11.00000 -1.20000 AFIX 0 N21 3 -0.024679 0.780887 0.802110 11.00000 0.03134 0.01125 = 0.02726 -0.00085 0.00858 0.00122 AFIX 43 H21 2 0.003198 0.814101 0.791077 11.00000 -1.20000 AFIX 0 N22 3 0.041253 0.689011 0.799100 11.00000 0.03168 0.02379 = 0.02075 0.00029 -0.00305 -0.00597 N23 3 0.292092 0.652952 0.750521 11.00000 0.04636 0.02002 = 0.01649 0.00404 -0.00121 -0.00617 O21 4 0.698844 0.777312 0.662713 11.00000 0.03323 0.02771 = 0.03149 -0.00389 0.00767 0.00215 O22 4 0.532046 0.859965 0.698458 11.00000 0.03507 0.02415 = 0.04563 0.00153 0.01193 0.00244 FE1 5 -0.110567 0.570374 0.589849 11.00000 0.02547 0.01973 = 0.02742 0.00106 0.00426 -0.00131 MOLE 3 C1S 1 0.265942 0.988881 0.539094 11.00000 0.10079 0.05023 = 0.04092 -0.01185 -0.01483 0.00173 AFIX 23 H1S1 2 0.136272 0.995735 0.544069 11.00000 -1.20000 H1S2 2 0.281402 0.995233 0.494189 11.00000 -1.20000 AFIX 0 CL1S 6 0.321888 0.921394 0.559375 11.00000 0.09592 0.08137 = 0.07753 0.00303 0.00030 0.00886 CL2S 6 0.410460 1.035200 0.588876 11.00000 0.09011 0.09464 = 0.07873 -0.01383 0.00869 -0.01031 HKLF 4 REM 2010src0401 in P2(1)/n REM R1 = 0.1204 for 3669 Fo > 4sig(Fo) and 0.2152 for all 6530 data REM 500 parameters refined using 0 restraints END WGHT 0.0000 79.3982 REM Highest difference peak 0.580, deepest hole -0.770, 1-sigma level 0.149 Q1 1 -0.2875 0.7292 1.0539 11.00000 0.05 0.58 Q2 1 -0.1368 0.6847 0.9807 11.00000 0.05 0.56 Q3 1 0.3956 0.8974 0.6765 11.00000 0.05 0.55 Q4 1 0.3951 0.7288 0.6775 11.00000 0.05 0.55 Q5 1 0.1227 0.6545 0.9599 11.00000 0.05 0.54