TITL 01SRC400 in Pbca CELL 0.71073 14.1493 17.3003 17.4340 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0006 0.0007 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O UNIT 184 192 72 SHEL 7 0.84 SIZE 0.2 0.2 0.1 TEMP -123 ACTA FMAP 2 PLAN 20 L.S. 4 WGHT 0.066000 FVAR 0.12458 C1 1 0.642009 -0.171953 -0.098848 11.00000 0.03554 0.04674 = 0.03721 -0.01834 0.00763 -0.00358 AFIX 137 H1A 2 0.658194 -0.126255 -0.129358 11.00000 -1.50000 H1B 2 0.614972 -0.211683 -0.132372 11.00000 -1.50000 H1C 2 0.699128 -0.192167 -0.074183 11.00000 -1.50000 AFIX 0 C2 1 0.376129 -0.105625 0.114186 11.00000 0.02614 0.03075 = 0.03394 -0.00241 0.00733 -0.00592 AFIX 137 H2A 2 0.401484 -0.111350 0.166187 11.00000 -1.50000 H2B 2 0.324505 -0.142588 0.106504 11.00000 -1.50000 H2C 2 0.352228 -0.052910 0.107322 11.00000 -1.50000 AFIX 0 C3 1 0.683866 -0.054609 0.008138 11.00000 0.02700 0.02623 = 0.01918 0.00167 0.00087 0.00163 AFIX 43 H3 2 0.733043 -0.069514 -0.025885 11.00000 -1.20000 AFIX 0 C4 1 0.598614 -0.093215 0.008550 11.00000 0.02717 0.02124 = 0.02028 0.00032 -0.00464 -0.00213 C5 1 0.527952 -0.074011 0.063218 11.00000 0.02221 0.02141 = 0.02121 0.00370 -0.00397 -0.00260 C6 1 0.540977 -0.013242 0.112896 11.00000 0.02435 0.02335 = 0.01866 0.00035 -0.00037 0.00245 AFIX 43 H6 2 0.493431 0.000263 0.148960 11.00000 -1.20000 AFIX 0 C7 1 0.625981 0.028465 0.109252 11.00000 0.02460 0.02232 = 0.01687 0.00341 -0.00425 0.00037 C8 1 0.696090 0.006881 0.058929 11.00000 0.02165 0.02586 = 0.01772 0.00392 -0.00339 -0.00274 C9 1 0.649627 0.104037 0.149410 11.00000 0.02905 0.02381 = 0.02109 0.00164 -0.00328 -0.00102 C10 1 0.623052 0.110169 0.233052 11.00000 0.02189 0.02362 = 0.02188 -0.00007 -0.00209 -0.00323 C11 1 0.597116 0.180075 0.265516 11.00000 0.03235 0.01900 = 0.02544 0.00326 -0.00091 -0.00229 AFIX 43 H11 2 0.590879 0.224466 0.233842 11.00000 -1.20000 AFIX 0 C12 1 0.580026 0.186217 0.344061 11.00000 0.03229 0.02018 = 0.02922 -0.00316 0.00005 0.00131 AFIX 43 H12 2 0.562756 0.234655 0.365566 11.00000 -1.20000 AFIX 0 C13 1 0.588182 0.121918 0.390670 11.00000 0.02399 0.02497 = 0.02107 -0.00390 0.00244 -0.00218 C14 1 0.610209 0.050141 0.357893 11.00000 0.02211 0.02293 = 0.02013 0.00290 -0.00117 -0.00113 C15 1 0.628288 0.044783 0.280455 11.00000 0.02119 0.02132 = 0.02177 -0.00304 -0.00024 -0.00091 AFIX 43 H15 2 0.644523 -0.003847 0.258847 11.00000 -1.20000 AFIX 0 C16 1 0.567584 0.195744 0.505094 11.00000 0.05631 0.02921 = 0.02823 -0.01171 0.01079 -0.00147 AFIX 137 H16A 2 0.622159 0.227593 0.490984 11.00000 -1.50000 H16B 2 0.566234 0.188804 0.560872 11.00000 -1.50000 H16C 2 0.509353 0.221407 0.488427 11.00000 -1.50000 AFIX 0 C17 1 0.612201 -0.086506 0.374734 11.00000 0.03632 0.02084 = 0.02951 -0.00030 -0.00274 0.00039 AFIX 137 H17A 2 0.559199 -0.091375 0.338873 11.00000 -1.50000 H17B 2 0.606052 -0.125404 0.415293 11.00000 -1.50000 H17C 2 0.671774 -0.094489 0.347176 11.00000 -1.50000 AFIX 0 C18 1 0.781970 0.058677 0.064524 11.00000 0.02625 0.03123 = 0.01820 0.00076 0.00038 -0.00462 AFIX 13 H18 2 0.790984 0.090206 0.017009 11.00000 -1.20000 AFIX 0 C19 1 0.872293 0.016495 0.087552 11.00000 0.02326 0.04063 = 0.02589 -0.00204 -0.00126 -0.00558 AFIX 23 H19A 2 0.872669 -0.037064 0.067559 11.00000 -1.20000 H19B 2 0.928934 0.043979 0.068380 11.00000 -1.20000 AFIX 0 C20 1 0.868897 0.017190 0.173219 11.00000 0.02001 0.04072 = 0.02944 0.00549 -0.00004 -0.00541 C21 1 0.759500 0.109485 0.134521 11.00000 0.02890 0.03019 = 0.01677 0.00278 -0.00249 -0.00663 C22 1 0.793761 0.192375 0.125394 11.00000 0.03393 0.03740 = 0.02684 -0.00449 0.00082 -0.01170 C23 1 0.818418 0.310812 0.187039 11.00000 0.15438 0.05040 = 0.05229 -0.01957 0.02404 -0.05939 AFIX 137 H23A 2 0.885505 0.313984 0.173424 11.00000 -1.50000 H23B 2 0.808153 0.335772 0.236807 11.00000 -1.50000 H23C 2 0.780633 0.337056 0.147781 11.00000 -1.50000 AFIX 0 O1 3 0.574261 -0.151091 -0.041200 11.00000 0.02952 0.02585 = 0.02640 -0.00636 0.00027 -0.00210 O2 3 0.449355 -0.120261 0.059519 11.00000 0.02450 0.02669 = 0.02939 -0.00559 0.00171 -0.00515 O3 3 0.574917 0.121657 0.468469 11.00000 0.03908 0.02585 = 0.02096 -0.00602 0.00387 -0.00025 O4 3 0.611591 -0.011405 0.407911 11.00000 0.03958 0.02178 = 0.02055 -0.00029 0.00027 -0.00015 O5 3 0.612330 0.168259 0.107053 11.00000 0.03355 0.02392 = 0.02824 0.00672 -0.00691 -0.00177 AFIX 83 H5 2 0.553305 0.164126 0.103913 11.00000 -1.50000 AFIX 0 O6 3 0.909986 -0.022916 0.218721 11.00000 0.03232 0.06041 = 0.03936 0.01170 -0.00376 0.00375 O7 3 0.809359 0.073776 0.198273 11.00000 0.02555 0.04146 = 0.01843 0.00254 -0.00216 -0.00309 O8 3 0.819178 0.220162 0.065790 11.00000 0.07090 0.03868 = 0.03191 0.00137 0.01437 -0.01987 O9 3 0.790426 0.230857 0.191602 11.00000 0.07755 0.04028 = 0.02960 -0.00923 0.01086 -0.03156 HKLF 4 REM 01SRC400 in Pbca REM R1 = 0.0468 for 2464 Fo > 4sig(Fo) and 0.0881 for all 3776 data REM 294 parameters refined using 0 restraints END WGHT 0.0620 0.0000 REM Highest difference peak 0.258, deepest hole -0.373, 1-sigma level 0.053 Q1 1 0.5733 0.1523 0.0635 11.00000 0.05 0.26 Q2 1 0.7536 0.3555 0.2345 11.00000 0.05 0.21 Q3 1 0.7067 0.1044 0.1463 11.00000 0.05 0.20 Q4 1 0.5989 -0.1915 -0.1411 11.00000 0.05 0.18 Q5 1 0.5380 -0.1523 -0.1719 11.00000 0.05 0.18 Q6 1 0.6404 0.1739 0.3427 11.00000 0.05 0.17 Q7 1 0.6072 -0.0271 0.2374 11.00000 0.05 0.17 Q8 1 0.4649 0.0226 0.1697 11.00000 0.05 0.17 Q9 1 0.6369 0.0595 0.1207 11.00000 0.05 0.17 Q10 1 0.6655 0.1271 0.0702 11.00000 0.05 0.17 Q11 1 0.9029 0.1458 0.0929 11.00000 0.05 0.17 Q12 1 0.4421 0.0845 0.1659 11.00000 0.05 0.17 Q13 1 0.9063 0.0338 0.0792 11.00000 0.05 0.17 Q14 1 0.3846 0.0335 0.1796 11.00000 0.05 0.16 Q15 1 0.5855 0.0282 0.0985 11.00000 0.05 0.16 Q16 1 0.3552 -0.0117 0.1094 11.00000 0.05 0.16 Q17 1 0.6036 -0.0546 0.1314 11.00000 0.05 0.16 Q18 1 0.7800 -0.1520 -0.0562 11.00000 0.05 0.16 Q19 1 0.6849 0.2691 0.5353 11.00000 0.05 0.16 Q20 1 0.4346 0.0184 0.1159 11.00000 0.05 0.15