TITL 99ale005 in P2(1)/c sulfathiazole form CELL 0.71073 17.4480 8.4980 15.5110 90.000 112.810 90.000 ZERR 8.00 0.0030 0.0020 0.0030 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 72 72 24 16 16 MERG 2 FMAP 2 PLAN 5 SIZE 0.15 0.20 0.20 DFIX .88 .02 N11 H10 DFIX .88 .02 N11 H11 DFIX .88 .02 N21 H20 DFIX .88 .02 N21 H21 DFIX .88 .02 N23 H27 DFIX .88 .02 N13 H17 EQIV $1 -x, -y+1, -z EQIV $2 -x+1, y-1/2, -z+1/2 EQIV $3 x, y-1, z HTAB N11 N22_$1 HTAB N11 O21 HTAB N13 N21 HTAB N21 O11_$2 HTAB N21 O11_$3 HTAB N23 N11_$3 OMIT -1 1 1 OMIT -7 2 3 OMIT 5 3 1 OMIT 10 2 6 OMIT 4 1 0 OMIT 1 0 0 ACTA 50 OMIT 0 52 HTAB ACTA CONF BOND $H L.S. 5 TEMP -123.00 WGHT 0.046300 FVAR 0.09661 S11 5 0.383886 0.899988 0.058130 11.00000 0.02398 0.02056 = 0.01964 0.00074 0.00509 0.00213 S12 5 0.355938 0.675222 -0.123323 11.00000 0.05174 0.02967 = 0.02195 0.00016 0.00998 0.00570 O11 4 0.432010 0.980477 0.144571 11.00000 0.02646 0.02101 = 0.02416 -0.00380 0.00113 -0.00202 O12 4 0.377581 0.977999 -0.026891 11.00000 0.02587 0.02870 = 0.02397 0.00848 0.00825 0.00321 N11 3 0.042855 0.805761 0.048874 11.00000 0.02294 0.02020 = 0.02182 0.00177 0.00464 -0.00214 N12 3 0.420982 0.727071 0.069601 11.00000 0.02771 0.02212 = 0.02017 0.00006 0.00600 0.00634 N13 3 0.411984 0.476777 0.007377 11.00000 0.02560 0.02236 = 0.01993 0.00088 0.00876 0.00165 C11 1 0.122757 0.829936 0.049458 11.00000 0.02258 0.01546 = 0.01924 -0.00185 0.00490 0.00079 C12 1 0.192108 0.766581 0.121884 11.00000 0.02611 0.01698 = 0.02073 0.00093 0.00763 0.00141 C13 1 0.270830 0.787887 0.123873 11.00000 0.02699 0.02060 = 0.01317 0.00228 -0.00090 0.00274 C14 1 0.282509 0.875493 0.054432 11.00000 0.02472 0.01761 = 0.01726 -0.00569 0.00702 -0.00276 C15 1 0.213861 0.941244 -0.017028 11.00000 0.02732 0.01992 = 0.01263 -0.00158 0.00177 -0.00090 C16 1 0.135675 0.919447 -0.018977 11.00000 0.01807 0.02027 = 0.01419 -0.00359 -0.00036 0.00169 C17 1 0.399049 0.632160 -0.004099 11.00000 0.02071 0.02347 = 0.02679 0.00115 0.01140 -0.00142 C18 1 0.388568 0.390191 -0.073735 11.00000 0.03728 0.02230 = 0.02963 -0.00405 0.01339 -0.00298 C19 1 0.357149 0.478371 -0.149776 11.00000 0.05075 0.03131 = 0.02591 -0.00554 0.01105 -0.00011 S21 5 0.106967 0.380540 0.181983 11.00000 0.02418 0.01943 = 0.02069 0.00042 0.00468 -0.00076 S22 5 0.137906 0.149442 0.360579 11.00000 0.05613 0.02809 = 0.01900 0.00036 0.00938 -0.00503 O21 4 0.057927 0.462098 0.097106 11.00000 0.02915 0.02143 = 0.02472 0.00659 -0.00024 0.00024 O22 4 0.112675 0.449640 0.269102 11.00000 0.03047 0.02428 = 0.02266 -0.00692 0.00824 -0.00142 N21 3 0.446812 0.325082 0.182133 11.00000 0.02514 0.02145 = 0.02458 -0.00568 0.00579 0.00058 N22 3 0.072358 0.204053 0.168184 11.00000 0.02460 0.01653 = 0.01985 0.00213 0.00491 -0.00093 N23 3 0.080160 -0.047108 0.229285 11.00000 0.02906 0.01947 = 0.01907 0.00405 0.00834 0.00158 C21 1 0.367943 0.338971 0.185264 11.00000 0.02182 0.01372 = 0.02117 0.00313 0.00473 0.00014 C22 1 0.299524 0.277684 0.111346 11.00000 0.02948 0.02348 = 0.01861 -0.00205 0.00842 -0.00204 C23 1 0.220977 0.289800 0.111558 11.00000 0.02865 0.02116 = 0.02178 -0.00354 0.00529 -0.00406 C24 1 0.208470 0.364796 0.185691 11.00000 0.02772 0.01306 = 0.01866 0.00413 0.00784 -0.00043 C25 1 0.276759 0.426650 0.258934 11.00000 0.02943 0.01915 = 0.01512 0.00045 0.00446 -0.00148 C26 1 0.355589 0.414813 0.258601 11.00000 0.02463 0.02232 = 0.01448 -0.00074 0.00057 -0.00177 C27 1 0.093405 0.107226 0.241835 11.00000 0.02085 0.02142 = 0.02345 -0.00094 0.00588 -0.00166 C28 1 0.105698 -0.134868 0.310733 11.00000 0.03714 0.02354 = 0.03050 0.00645 0.01370 0.00096 C29 1 0.137724 -0.049187 0.386587 11.00000 0.05617 0.03206 = 0.02277 0.00890 0.01083 -0.00531 H10 2 0.005242 0.821251 -0.007898 11.00000 0.03881 H11 2 0.038107 0.706897 0.064486 11.00000 0.03830 H12 2 0.181509 0.709142 0.168522 11.00000 0.01609 H13 2 0.314252 0.740659 0.172034 11.00000 0.01148 H15 2 0.225782 1.001275 -0.061475 11.00000 0.02689 H16 2 0.087073 0.961224 -0.069580 11.00000 0.02146 H17 2 0.430867 0.435186 0.064046 11.00000 0.02722 H18 2 0.396578 0.283503 -0.067195 11.00000 0.02654 H19 2 0.340424 0.449631 -0.209249 11.00000 0.04222 H20 2 0.487300 0.359550 0.232924 11.00000 0.04258 H21 2 0.456433 0.232112 0.167876 11.00000 0.01713 H22 2 0.309434 0.224692 0.058268 11.00000 0.04396 H23 2 0.173331 0.244201 0.065556 11.00000 0.01896 H25 2 0.269528 0.481724 0.309953 11.00000 0.02282 H26 2 0.403455 0.447004 0.312186 11.00000 0.02583 H27 2 0.063274 -0.087604 0.172112 11.00000 0.05906 H28 2 0.097428 -0.241393 0.300785 11.00000 0.02726 H29 2 0.161071 -0.073285 0.450513 11.00000 0.03885 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 99ale005 in P2(1)/c sulfathiazole form REM R1 = 0.0485 for 2239 Fo > 4sig(Fo) and 0.1024 for all 3723 data REM 361 parameters refined using 6 restraints END WGHT 0.0461 0.0000 REM Highest difference peak 0.434, deepest hole -0.479, 1-sigma level 0.077 Q1 1 0.4067 0.6360 0.0886 11.00000 0.05 0.43 Q2 1 0.3735 0.8741 -0.0989 11.00000 0.05 0.39 Q3 1 0.1547 0.3384 0.3728 11.00000 0.05 0.30 Q4 1 0.1240 0.0830 0.2048 11.00000 0.05 0.30 Q5 1 0.0429 -0.2660 0.3405 11.00000 0.05 0.28