TITL s92 in P-1 CELL 0.71073 7.9266 9.6531 10.3243 79.140 79.789 80.258 ZERR 1.00 0.0004 0.0005 0.0006 0.020 0.020 0.040 LATT 1 SFAC C H N O UNIT 32 32 8 8 L.S. 7 ACTA TEMP -153 SIZE .05 .07 .01 REM orange PLATElet OMIT 0 50.2 HTAB BOND $H BOND FMAP 2 PLAN 20 WGHT 0.000537 0.170000 EXTI 0.018034 FVAR 0.56852 O11 4 0.502290 0.110835 0.678515 11.00000 0.02721 0.04663 = 0.02365 -0.01310 -0.00408 -0.00248 O12 4 0.321867 0.110207 0.861199 11.00000 0.02124 0.05783 = 0.03226 -0.00748 0.00126 -0.01186 O21 4 0.758791 -0.467814 0.703720 11.00000 0.03351 0.03997 = 0.04831 0.00174 -0.01329 -0.01454 O22 4 0.812488 -0.432985 0.893441 11.00000 0.04268 0.02922 = 0.02975 -0.00296 0.01159 -0.00178 N1 3 0.847274 0.041797 0.724758 11.00000 0.01865 0.01725 = 0.01818 -0.00316 -0.00017 -0.00300 N2 3 0.928389 -0.210343 0.541645 11.00000 0.01980 0.02302 = 0.01545 -0.00309 -0.00306 0.00160 N11 3 0.466792 0.122267 0.796731 11.00000 0.02129 0.02174 = 0.02484 -0.00284 -0.00181 0.00074 N21 3 0.854161 -0.438364 0.773398 11.00000 0.02854 0.02040 = 0.02936 0.00070 -0.00074 -0.00199 C1 1 1.033365 0.042155 0.675746 11.00000 0.01789 0.02187 = 0.01766 -0.00506 -0.00004 -0.00044 AFIX 23 H1A 2 1.072470 -0.028279 0.614451 11.00000 -1.20000 H1B 2 1.098403 0.012402 0.752204 11.00000 -1.20000 AFIX 0 C2 1 0.794979 -0.101781 0.746222 11.00000 0.02030 0.01753 = 0.01921 -0.00096 -0.00076 -0.00254 AFIX 23 H2A 2 0.685376 -0.102561 0.809435 11.00000 -1.20000 H2B 2 0.884298 -0.171197 0.788556 11.00000 -1.20000 AFIX 0 C3 1 0.769615 -0.151059 0.620174 11.00000 0.02050 0.01968 = 0.02222 -0.00285 -0.00206 -0.00291 AFIX 23 H3A 2 0.690589 -0.224117 0.645630 11.00000 -1.20000 H3B 2 0.712044 -0.069078 0.563010 11.00000 -1.20000 AFIX 0 C4 1 0.924912 -0.188835 0.397438 11.00000 0.01791 0.02597 = 0.01893 -0.00525 -0.00445 -0.00276 AFIX 23 H4A 2 0.808607 -0.200824 0.382532 11.00000 -1.20000 H4B 2 1.009637 -0.263339 0.358447 11.00000 -1.20000 AFIX 0 C11 1 0.596797 0.157690 0.865518 11.00000 0.02010 0.01840 = 0.01795 0.00013 -0.00507 -0.00364 C12 1 0.776049 0.121754 0.827536 11.00000 0.02235 0.01516 = 0.01406 0.00055 -0.00132 -0.00293 C13 1 0.881197 0.171961 0.899734 11.00000 0.02264 0.02230 = 0.01931 -0.00049 -0.00384 -0.00336 AFIX 43 H13 2 1.003410 0.152236 0.877549 11.00000 -1.20000 AFIX 0 C14 1 0.813448 0.248730 1.001491 11.00000 0.03386 0.02433 = 0.01992 -0.00538 -0.00532 -0.00803 AFIX 43 H14 2 0.889527 0.279815 1.048003 11.00000 -1.20000 AFIX 0 C15 1 0.635798 0.281340 1.037080 11.00000 0.03471 0.02119 = 0.01968 -0.00796 0.00081 -0.00338 AFIX 43 H15 2 0.589599 0.334575 1.107054 11.00000 -1.20000 AFIX 0 C16 1 0.528400 0.234792 0.968694 11.00000 0.02207 0.02229 = 0.02222 -0.00133 0.00169 -0.00014 AFIX 43 H16 2 0.406434 0.255367 0.991974 11.00000 -1.20000 AFIX 0 C21 1 1.029421 -0.412242 0.711209 11.00000 0.02016 0.01878 = 0.01846 -0.00635 0.00038 -0.00278 C22 1 1.056068 -0.311333 0.595943 11.00000 0.02245 0.01690 = 0.01850 -0.00776 -0.00328 -0.00163 C23 1 1.230406 -0.305456 0.538216 11.00000 0.02684 0.02103 = 0.02023 -0.00574 -0.00066 -0.00169 AFIX 43 H23 2 1.256459 -0.240251 0.458660 11.00000 -1.20000 AFIX 0 C24 1 1.363633 -0.392491 0.595020 11.00000 0.02152 0.02448 = 0.02961 -0.01064 -0.00165 -0.00112 AFIX 43 H24 2 1.479661 -0.386827 0.553219 11.00000 -1.20000 AFIX 0 C25 1 1.331926 -0.488370 0.712134 11.00000 0.02858 0.02101 = 0.02873 -0.00595 -0.01012 0.00294 AFIX 43 H25 2 1.425137 -0.546892 0.750774 11.00000 -1.20000 AFIX 0 C26 1 1.163459 -0.497250 0.771278 11.00000 0.02930 0.01994 = 0.02036 -0.00425 -0.00418 -0.00174 AFIX 43 H26 2 1.138984 -0.560774 0.852278 11.00000 -1.20000 HKLF 4 REM s92 in P-1 REM R1 = 0.0420 for 1828 Fo > 4sig(Fo) and 0.0772 for all 2675 data REM 218 parameters refined using 0 restraints END WGHT 0.0440 0.0000 REM Highest difference peak 0.234, deepest hole -0.208, 1-sigma level 0.050 Q1 1 0.4451 0.2607 0.9647 11.00000 0.05 0.23 Q2 1 1.0477 -0.3344 0.6826 11.00000 0.05 0.21 Q3 1 1.0897 -0.4263 0.7492 11.00000 0.05 0.21 Q4 1 0.9369 0.0472 0.6971 11.00000 0.05 0.20 Q5 1 0.5617 0.1393 0.8394 11.00000 0.05 0.19 Q6 1 0.9990 -0.2655 0.5761 11.00000 0.05 0.19 Q7 1 0.8463 0.1543 0.9833 11.00000 0.05 0.18 Q8 1 0.8221 -0.0084 0.7251 11.00000 0.05 0.18 Q9 1 0.6783 0.1357 0.8365 11.00000 0.05 0.18 Q10 1 1.1808 0.0542 0.7457 11.00000 0.05 0.18 Q11 1 0.6412 -0.3981 0.8159 11.00000 0.05 0.17 Q12 1 0.9637 -0.4150 0.7345 11.00000 0.05 0.17 Q13 1 0.4325 0.1527 0.9200 11.00000 0.05 0.17 Q14 1 0.8650 0.1078 0.8875 11.00000 0.05 0.17 Q15 1 0.9358 0.3182 1.0607 11.00000 0.05 0.17 Q16 1 0.9703 -0.1627 0.4815 11.00000 0.05 0.17 Q17 1 0.5937 -0.4593 0.7603 11.00000 0.05 0.17 Q18 1 1.1034 0.2120 0.9660 11.00000 0.05 0.17 Q19 1 1.0522 0.1434 0.8707 11.00000 0.05 0.16 Q20 1 0.3971 0.1796 1.0428 11.00000 0.05 0.16