+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2005src1028 started at 16:09:45 on 05 Sep 2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src1028 in P1 CELL 0.71073 5.3882 10.8855 11.6244 115.884 103.172 93.878 ZERR 1.00 0.0003 0.0007 0.0007 0.003 0.004 0.004 LATT -1 SFAC C H F SE UNIT 26 30 4 2 V = 586.30 At vol = 18.3 F(000) = 290.0 mu = 3.20 mm-1 Max single Patterson vector = 320.6 cell wt = 576.42 rho = 1.633 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 12164 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 6. 14. 15. 55.03 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) -5 -3 3 417.92 6.33 60.49 2683 Unique reflections, of which 2460 observed R(int) = 0.0517 R(sigma) = 0.0407 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 6. 21. 47. 74. 94. 116. 79. 104. 157. 202. 299. 404. 640. N(measured) 6. 21. 48. 75. 96. 119. 80. 105. 160. 207. 311. 434. 738. N(theory) 9. 21. 48. 75. 96. 119. 80. 105. 160. 207. 311. 434. 738. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 5726 / 13415 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 831 691 562 440 366 283 222 158 117 84 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.818 0.758 0.792 0.778 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2005src1028 in P1 ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 16 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 353 mtpr 40 mnqr 10 TREF np 256. nE 462 kapscal -0.750 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -46 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 343 Reflections and 6346. unique TPR for phase annealing 343 Phases refined using 6897. unique TPR 343 Reflections and 6897. unique TPR for R(alpha) 0.2 seconds CPU time 4066 Unique negative quartets found, 4066 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 4714 / 80697 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 0 3 2.661 random phase -1 1 2 2.912 random phase -2 -4 2 2.041 random phase 1 -1 4 2.013 random phase 2 1 0 1.805 random phase 0 -2 2 1.744 random phase 4 2 0 2.158 random phase -3 1 1 1.738 random phase -1 -1 3 1.854 random phase 2 4 4 1.850 random phase 1 2 3 1.420 random phase -2 1 6 1.451 random phase -1 -2 3 1.387 random phase 0 -5 5 1.332 random phase -3 -2 4 1.286 random phase 0 -4 4 1.243 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 1166 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 22100 / 115646 0.0 seconds CPU time STRUCTURE SOLUTION for 2005src1028 in P1 Phase annealing cycle: 1 Beta = 0.06043 Ralpha 0.041 0.041 0.036 0.031 0.042 0.037 0.040 0.037 0.038 0.041 0.039 0.036 0.039 0.040 0.038 0.038 0.039 0.036 0.040 0.039 Nqual -0.894-0.920-0.277 0.567-0.770 0.179-0.557-0.375-0.839-0.903-0.762-0.196-0.671-0.831-0.144-0.832-0.761-0.370-0.739-0.336 Mabs 1.236 1.237 1.198 1.175 1.236 1.216 1.224 1.218 1.217 1.237 1.222 1.200 1.224 1.229 1.200 1.228 1.226 1.213 1.229 1.226 Phase annealing cycle: 2 Beta = 0.06714 Ralpha 0.033 0.033 0.029 0.035 0.032 0.036 0.032 0.028 0.029 0.031 0.032 0.036 0.032 0.033 0.029 0.031 0.033 0.031 0.033 0.031 Nqual -0.914-0.910-0.915-0.757-0.903-0.879-0.926-0.913-0.931-0.902-0.899-0.936-0.935-0.919-0.905-0.937-0.901-0.900-0.906-0.911 Mabs 1.192 1.194 1.178 1.191 1.167 1.210 1.187 1.166 1.181 1.181 1.165 1.212 1.181 1.194 1.173 1.184 1.165 1.170 1.171 1.194 Phase annealing cycle: 3 Beta = 0.07460 Ralpha 0.031 0.031 0.030 0.035 0.031 0.032 0.031 0.030 0.034 0.028 0.032 0.031 0.032 0.031 0.030 0.032 0.032 0.033 0.034 0.031 Nqual -0.901-0.928-0.899-0.904-0.919-0.926-0.918-0.910-0.937-0.910-0.920-0.935-0.931-0.888-0.892-0.897-0.913-0.905-0.920-0.928 Mabs 1.185 1.191 1.186 1.208 1.177 1.195 1.177 1.178 1.197 1.175 1.188 1.190 1.187 1.187 1.176 1.192 1.181 1.173 1.180 1.185 Phase annealing cycle: 4 Beta = 0.08289 Ralpha 0.031 0.032 0.029 0.032 0.034 0.032 0.033 0.030 0.031 0.028 0.030 0.031 0.032 0.033 0.029 0.032 0.037 0.035 0.033 0.030 Nqual -0.910-0.904-0.936-0.936-0.924-0.922-0.904-0.914-0.913-0.914-0.929-0.924-0.924-0.924-0.917-0.928-0.911-0.905-0.912-0.911 Mabs 1.188 1.196 1.179 1.194 1.176 1.195 1.181 1.168 1.192 1.175 1.176 1.190 1.186 1.198 1.172 1.194 1.174 1.173 1.173 1.173 Phase annealing cycle: 5 Beta = 0.09210 Ralpha 0.029 0.032 0.029 0.032 0.035 0.031 0.035 0.031 0.032 0.027 0.032 0.030 0.032 0.032 0.029 0.033 0.036 0.034 0.034 0.031 Nqual -0.921-0.908-0.925-0.884-0.914-0.922-0.905-0.901-0.940-0.915-0.914-0.919-0.933-0.905-0.906-0.919-0.904-0.901-0.919-0.909 Mabs 1.184 1.195 1.173 1.195 1.185 1.190 1.189 1.174 1.195 1.170 1.168 1.186 1.195 1.195 1.173 1.197 1.181 1.174 1.187 1.175 Phase annealing cycle: 6 Beta = 0.10233 Ralpha 0.030 0.032 0.027 0.032 0.036 0.031 0.035 0.031 0.033 0.026 0.033 0.032 0.032 0.033 0.030 0.034 0.037 0.036 0.036 0.033 Nqual -0.905-0.901-0.915-0.935-0.919-0.921-0.889-0.903-0.910-0.919-0.910-0.908-0.894-0.930-0.918-0.918-0.902-0.899-0.912-0.910 Mabs 1.188 1.195 1.167 1.191 1.183 1.190 1.184 1.170 1.199 1.164 1.182 1.187 1.186 1.202 1.179 1.199 1.175 1.174 1.188 1.176 Phase annealing cycle: 7 Beta = 0.11370 Ralpha 0.031 0.033 0.028 0.033 0.036 0.029 0.034 0.032 0.035 0.026 0.035 0.031 0.032 0.032 0.030 0.033 0.038 0.034 0.036 0.034 Nqual -0.918-0.926-0.913-0.934-0.901-0.917-0.901-0.883-0.918-0.913-0.902-0.913-0.910-0.901-0.918-0.923-0.894-0.903-0.911-0.907 Mabs 1.185 1.198 1.170 1.199 1.179 1.177 1.194 1.175 1.203 1.168 1.182 1.184 1.180 1.195 1.184 1.196 1.185 1.176 1.181 1.177 Phase annealing cycle: 8 Beta = 0.12634 Ralpha 0.031 0.034 0.028 0.032 0.035 0.027 0.032 0.031 0.034 0.029 0.034 0.030 0.035 0.034 0.027 0.034 0.036 0.034 0.036 0.037 Nqual -0.906-0.897-0.912-0.930-0.901-0.917-0.915-0.899-0.923-0.923-0.895-0.919-0.913-0.926-0.910-0.915-0.895-0.891-0.908-0.897 Mabs 1.190 1.203 1.171 1.191 1.188 1.173 1.180 1.163 1.202 1.177 1.168 1.184 1.179 1.199 1.172 1.199 1.178 1.172 1.186 1.176 Phase annealing cycle: 9 Beta = 0.14038 Ralpha 0.032 0.033 0.028 0.032 0.036 0.027 0.035 0.032 0.034 0.029 0.034 0.030 0.035 0.031 0.029 0.033 0.035 0.033 0.039 0.037 Nqual -0.918-0.923-0.919-0.935-0.889-0.905-0.919-0.895-0.923-0.927-0.889-0.923-0.918-0.903-0.922-0.913-0.896-0.901-0.903-0.895 Mabs 1.196 1.198 1.174 1.193 1.174 1.173 1.181 1.178 1.202 1.179 1.181 1.186 1.190 1.189 1.181 1.195 1.185 1.180 1.188 1.184 Phase annealing cycle: 10 Beta = 0.15597 Ralpha 0.030 0.034 0.028 0.033 0.035 0.027 0.036 0.033 0.033 0.029 0.035 0.030 0.034 0.030 0.030 0.034 0.037 0.032 0.037 0.037 Nqual -0.900-0.905-0.907-0.930-0.897-0.923-0.910-0.895-0.924-0.921-0.889-0.923-0.917-0.921-0.916-0.929-0.906-0.903-0.899-0.892 Mabs 1.186 1.201 1.172 1.190 1.186 1.175 1.183 1.171 1.197 1.178 1.180 1.184 1.187 1.182 1.183 1.201 1.185 1.176 1.184 1.179 Phase refinement cycle: 1 Ralpha 0.032 0.034 0.033 0.034 0.043 0.031 0.041 0.037 0.034 0.031 0.041 0.032 0.043 0.034 0.033 0.034 0.044 0.039 0.045 0.045 Nqual -0.936-0.934-0.939-0.935-0.883-0.943-0.914-0.898-0.952-0.951-0.904-0.941-0.919-0.928-0.938-0.936-0.892-0.901-0.886-0.887 Mabs 1.191 1.200 1.191 1.199 1.201 1.182 1.203 1.191 1.205 1.183 1.203 1.188 1.203 1.203 1.193 1.201 1.204 1.196 1.203 1.205 Phase refinement cycle: 2 Ralpha 0.033 0.038 0.033 0.037 0.045 0.032 0.045 0.038 0.035 0.035 0.044 0.038 0.047 0.034 0.032 0.033 0.045 0.040 0.045 0.044 Nqual -0.962-0.937-0.935-0.921-0.902-0.942-0.894-0.909-0.942-0.946-0.872-0.915-0.888-0.943-0.949-0.945-0.892-0.904-0.895-0.897 Mabs 1.201 1.207 1.191 1.195 1.207 1.188 1.202 1.193 1.204 1.198 1.200 1.192 1.205 1.200 1.192 1.196 1.205 1.198 1.210 1.204 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 892565. 0.033 -0.936 0.000 1.196 0.033 268521. 0.037 -0.926 0.000 1.202 0.037 1342605. 0.033 -0.937 0.000 1.189 0.033 421569. 0.043 -0.891 0.000 1.200 0.043 10693. 0.045 -0.887 0.000 1.204 0.045 53465. 0.032 -0.945 0.000 1.189 0.032 267325. 0.048 -0.893 0.000 1.211 0.048 1336625. 0.040 -0.897 0.000 1.195 0.040 391669. 0.033 -0.945 0.000 1.200 0.033 1958345. 0.036 -0.943 0.000 1.204 0.036 1403117. 0.044 -0.905 0.000 1.206 0.044 724129. 0.042 -0.898 0.000 1.199 0.042 1523493. 0.048 -0.893 0.000 1.210 0.048 1326009. 0.035 -0.940 0.000 1.201 0.035 338589. 0.033 -0.942 0.000 1.196 0.033 1692945. 0.034 -0.941 0.000 1.194 0.034 76117. 0.047 -0.892 0.000 1.206 0.047 380585. 0.043 -0.895 0.000 1.198 0.043 1902925. 0.046 -0.883 0.000 1.202 0.046 1126017. 0.045 -0.892 0.000 1.205 0.045 1435781. 0.038 -0.925 0.000 1.199 0.038 887449. 0.034 -0.924 0.000 1.187 0.034 242941. 0.032 -0.941 0.000 1.190 0.032 1214705. 0.041 -0.918 0.000 1.196 0.041 1879221. 0.047 -0.896 0.000 1.207 0.047 1007497. 0.034 -0.945 0.000 1.196 0.034 843181. 0.047 -0.886 0.000 1.204 0.047 21601. 0.045 -0.880 0.000 1.201 0.045 108005. 0.040 -0.903 0.000 1.196 0.040 540025. 0.033 -0.944 0.000 1.196 0.033 602973. 0.032 -0.941 0.000 1.192 0.032 917713. 0.033 -0.931 0.000 1.194 0.033 1294081. 0.047 -0.902 0.000 1.211 0.047 1897257. 0.044 -0.888 0.000 1.201 0.044 1999989. 0.045 -0.907 0.000 1.203 0.045 1373193. 0.033 -0.935 0.000 1.196 0.033 279421. 0.034 -0.954 0.000 1.199 0.034 2069857. 0.034 -0.935 0.000 1.202 0.034 1425845. 0.035 -0.948 0.000 1.201 0.035 381709. 0.038 -0.917 0.000 1.197 0.038 1740193. 0.034 -0.939 0.000 1.200 0.034 766269. 0.036 -0.929 0.000 1.198 0.036 505421. 0.048 -0.892 0.000 1.210 0.048 1315325. 0.046 -0.893 0.000 1.206 0.046 1530229. 0.045 -0.888 0.000 1.204 0.045 198173. 0.048 -0.889 0.000 1.206 0.048 263065. 0.032 -0.936 0.000 1.187 0.032 1089561. 0.042 -0.913 0.000 1.197 0.042 6993. 0.038 -0.908 0.000 1.195 0.038 1094277. 0.035 -0.947 0.000 1.202 0.035 2057037. 0.032 -0.945 0.000 1.192 0.032 93949. 0.032 -0.948 0.000 1.192 0.032 33025. 0.036 -0.909 0.000 1.193 0.036 1338809. 0.032 -0.946 0.000 1.191 0.032 1526053. 0.045 -0.900 0.000 1.205 0.045 2030973. 0.033 -0.940 0.000 1.193 0.033 986665. 0.045 -0.894 0.000 1.203 0.045 1697865. 0.032 -0.931 0.000 1.194 0.032 1205013. 0.047 -0.896 0.000 1.209 0.047 100717. 0.033 -0.956 0.000 1.198 0.033 1698309. 0.047 -0.902 0.000 1.209 0.047 476273. 0.036 -0.945 0.000 1.203 0.036 1746961. 0.041 -0.914 0.000 1.203 0.041 551517. 0.034 -0.927 0.000 1.201 0.034 1875181. 0.047 -0.893 0.000 1.207 0.047 193217. 0.036 -0.939 0.000 1.196 0.036 488085. 0.032 -0.945 0.000 1.191 0.032 1462021. 0.034 -0.943 0.000 1.197 0.034 1962665. 0.047 -0.889 0.000 1.203 0.047 1864081. 0.032 -0.944 0.000 1.194 0.032 1431573. 0.038 -0.905 0.000 1.190 0.038 1844077. 0.034 -0.945 0.000 1.197 0.034 269709. 0.035 -0.932 0.000 1.197 0.035 1541629. 0.034 -0.938 0.000 1.199 0.034 1843889. 0.046 -0.902 0.000 1.206 0.046 937237. 0.045 -0.891 0.000 1.204 0.045 1024757. 0.033 -0.942 0.000 1.199 0.033 447881. 0.033 -0.951 0.000 1.197 0.033 532521. 0.031 -0.952 0.000 1.189 0.031* 902209. 0.034 -0.947 0.000 1.193 0.034 1223801. 0.035 -0.952 0.000 1.202 0.035 267677. 0.035 -0.939 0.000 1.201 0.035 1774901. 0.036 -0.912 0.000 1.194 0.036 2029453. 0.033 -0.954 0.000 1.198 0.033 1269029. 0.047 -0.897 0.000 1.210 0.047 1077629. 0.044 -0.892 0.000 1.203 0.044 1758657. 0.035 -0.943 0.000 1.194 0.035 264133. 0.041 -0.919 0.000 1.197 0.041 872901. 0.046 -0.888 0.000 1.205 0.046 1875757. 0.032 -0.942 0.000 1.191 0.032 1229893. 0.034 -0.929 0.000 1.199 0.034 1013273. 0.038 -0.933 0.000 1.208 0.038 1921125. 0.043 -0.927 0.000 1.219 0.043 351505. 0.039 -0.906 0.000 1.198 0.039 2052873. 0.044 -0.897 0.000 1.203 0.044 1035749. 0.033 -0.947 0.000 1.196 0.033 384609. 0.046 -0.893 0.000 1.205 0.046 1121869. 0.038 -0.904 0.000 1.193 0.038 2053325. 0.041 -0.900 0.000 1.201 0.041 695237. 0.032 -0.948 0.000 1.190 0.032 322597. 0.033 -0.942 0.000 1.187 0.033 1001477. 0.047 -0.892 0.000 1.206 0.047 719357. 0.036 -0.942 0.000 1.204 0.036 1250977. 0.034 -0.952 0.000 1.200 0.034 904305. 0.033 -0.950 0.000 1.194 0.033 245145. 0.038 -0.899 0.000 1.192 0.038 1253649. 0.037 -0.916 0.000 1.203 0.037 513653. 0.034 -0.940 0.000 1.189 0.034 1670001. 0.035 -0.944 0.000 1.194 0.035 1089381. 0.034 -0.944 0.000 1.193 0.034 180861. 0.034 -0.941 0.000 1.197 0.034 327221. 0.032 -0.946 0.000 1.195 0.032 1233589. 0.036 -0.931 0.000 1.198 0.036 1731217. 0.034 -0.919 0.000 1.199 0.034 217881. 0.033 -0.949 0.000 1.197 0.033 2044209. 0.034 -0.943 0.000 1.193 0.034 937449. 0.033 -0.938 0.000 1.199 0.033 480629. 0.046 -0.887 0.000 1.202 0.046 872941. 0.033 -0.933 0.000 1.198 0.033 772361. 0.039 -0.903 0.000 1.194 0.039 388825. 0.034 -0.945 0.000 1.202 0.034 323073. 0.038 -0.917 0.000 1.197 0.038 392373. 0.033 -0.939 0.000 1.194 0.033 1785369. 0.035 -0.940 0.000 1.205 0.035 852829. 0.032 -0.948 0.000 1.194 0.032 1442965. 0.034 -0.951 0.000 1.204 0.034 1635773. 0.045 -0.896 0.000 1.206 0.045 1231117. 0.046 -0.898 0.000 1.209 0.046 907605. 0.036 -0.929 0.000 1.200 0.036 343721. 0.048 -0.887 0.000 1.207 0.048 1718605. 0.049 -0.887 0.000 1.210 0.049 204417. 0.047 -0.896 0.000 1.209 0.047 1022085. 0.044 -0.906 0.000 1.203 0.044 916121. 0.034 -0.938 0.000 1.200 0.034 386301. 0.044 -0.900 0.000 1.200 0.044 1931505. 0.034 -0.949 0.000 1.201 0.034 1268917. 0.034 -0.950 0.000 1.195 0.034 53129. 0.033 -0.943 0.000 1.193 0.033 265645. 0.039 -0.907 0.000 1.197 0.039 1328225. 0.033 -0.937 0.000 1.192 0.033 349669. 0.045 -0.882 0.000 1.203 0.045 1748345. 0.039 -0.917 0.000 1.195 0.039 353117. 0.046 -0.886 0.000 1.204 0.046 1765585. 0.035 -0.934 0.000 1.194 0.035 439317. 0.043 -0.898 0.000 1.202 0.043 99433. 0.032 -0.933 0.000 1.193 0.032 497165. 0.045 -0.901 0.000 1.208 0.045 388673. 0.032 -0.935 0.000 1.187 0.032 1943365. 0.043 -0.907 0.000 1.205 0.043 1328217. 0.032 -0.940 0.000 1.192 0.032 349629. 0.043 -0.905 0.000 1.199 0.043 1748145. 0.041 -0.902 0.000 1.200 0.041 352117. 0.041 -0.906 0.000 1.203 0.041 1760585. 0.032 -0.950 0.000 1.193 0.032 414317. 0.041 -0.898 0.000 1.198 0.041 2071585. 0.032 -0.947 0.000 1.195 0.032 1969317. 0.047 -0.893 0.000 1.207 0.047 1457977. 0.046 -0.893 0.000 1.205 0.046 998429. 0.035 -0.940 0.000 1.197 0.035 797841. 0.040 -0.930 0.000 1.202 0.040 1589617. 0.035 -0.934 0.000 1.197 0.035 1194489. 0.033 -0.949 0.000 1.194 0.033 2066665. 0.036 -0.946 0.000 1.206 0.036 1557729. 0.046 -0.886 0.000 1.202 0.046 741833. 0.035 -0.940 0.000 1.201 0.035 1651829. 0.035 -0.950 0.000 1.197 0.035 1612013. 0.040 -0.916 0.000 1.204 0.040 1945345. 0.033 -0.949 0.000 1.193 0.033 1002565. 0.045 -0.885 0.000 1.205 0.045 465581. 0.045 -0.889 0.000 1.205 0.045 1588657. 0.033 -0.942 0.000 1.195 0.033 1507061. 0.034 -0.943 0.000 1.198 0.034 1891381. 0.047 -0.893 0.000 1.206 0.047 791289. 0.034 -0.944 0.000 1.191 0.034 2024941. 0.034 -0.944 0.000 1.195 0.034 410109. 0.034 -0.953 0.000 1.202 0.034 1929529. 0.039 -0.915 0.000 1.199 0.039 2052265. 0.032 -0.939 0.000 1.190 0.032 1652885. 0.045 -0.899 0.000 1.207 0.045 1217137. 0.034 -0.942 0.000 1.197 0.034 1167365. 0.034 -0.939 0.000 1.197 0.034 187833. 0.046 -0.901 0.000 1.209 0.046 1089729. 0.034 -0.952 0.000 1.199 0.034 1186545. 0.032 -0.948 0.000 1.195 0.032 1055549. 0.038 -0.901 0.000 1.193 0.038 1130573. 0.041 -0.904 0.000 1.200 0.041 129109. 0.040 -0.907 0.000 1.197 0.040 1647845. 0.041 -0.897 0.000 1.198 0.041 843021. 0.033 -0.951 0.000 1.198 0.033 1882477. 0.034 -0.934 0.000 1.197 0.034 1958769. 0.036 -0.929 0.000 1.202 0.036 1065409. 0.047 -0.887 0.000 1.207 0.047 1338821. 0.034 -0.940 0.000 1.197 0.034 2094537. 0.036 -0.950 0.000 1.205 0.036 2007681. 0.048 -0.887 0.000 1.207 0.048 1106625. 0.033 -0.951 0.000 1.196 0.033 796717. 0.036 -0.933 0.000 1.205 0.036 29249. 0.041 -0.907 0.000 1.199 0.041 760621. 0.034 -0.943 0.000 1.197 0.034 705785. 0.035 -0.950 0.000 1.202 0.035 1175817. 0.032 -0.937 0.000 1.194 0.032 103233. 0.034 -0.939 0.000 1.198 0.034 244793. 0.034 -0.948 0.000 1.200 0.034 565793. 0.044 -0.915 0.000 1.203 0.044 2061801. 0.046 -0.887 0.000 1.207 0.046 731813. 0.047 -0.895 0.000 1.209 0.047 1396397. 0.033 -0.956 0.000 1.196 0.033 1698729. 0.039 -0.905 0.000 1.194 0.039 474857. 0.047 -0.892 0.000 1.210 0.047 1241661. 0.045 -0.898 0.000 1.205 0.045 577885. 0.034 -0.939 0.000 1.200 0.034 199973. 0.034 -0.931 0.000 1.196 0.034 483057. 0.040 -0.923 0.000 1.209 0.040 543129. 0.047 -0.893 0.000 1.209 0.047 390221. 0.034 -0.943 0.000 1.201 0.034 447809. 0.033 -0.927 0.000 1.197 0.033 1962185. 0.036 -0.920 0.000 1.195 0.036 758533. 0.031 -0.950 0.000 1.192 0.031 392437. 0.042 -0.922 0.000 1.202 0.042 674913. 0.044 -0.895 0.000 1.204 0.044 1058121. 0.046 -0.885 0.000 1.208 0.046 144549. 0.033 -0.941 0.000 1.193 0.033 1780797. 0.037 -0.928 0.000 1.205 0.037 633865. 0.034 -0.946 0.000 1.200 0.034 173601. 0.047 -0.890 0.000 1.207 0.047 79445. 0.038 -0.934 0.000 1.200 0.038 198593. 0.033 -0.943 0.000 1.193 0.033 1112069. 0.046 -0.894 0.000 1.205 0.046 989509. 0.033 -0.944 0.000 1.191 0.033 1829257. 0.042 -0.901 0.000 1.202 0.042 1327817. 0.034 -0.940 0.000 1.198 0.034 446073. 0.031 -0.938 0.000 1.185 0.031 165493. 0.034 -0.939 0.000 1.199 0.034 1947481. 0.040 -0.899 0.000 1.197 0.040 804109. 0.036 -0.934 0.000 1.209 0.036 1602545. 0.041 -0.920 0.000 1.200 0.041 320509. 0.035 -0.924 0.000 1.202 0.035 425481. 0.034 -0.933 0.000 1.194 0.034 168785. 0.034 -0.952 0.000 1.205 0.034 1132993. 0.037 -0.931 0.000 1.205 0.037 1259909. 0.036 -0.929 0.000 1.198 0.036 1184869. 0.035 -0.939 0.000 1.199 0.035 920525. 0.046 -0.901 0.000 1.203 0.046 1180177. 0.047 -0.887 0.000 1.206 0.047 1091873. 0.034 -0.953 0.000 1.197 0.034 561505. 0.037 -0.919 0.000 1.200 0.037 1454713. 0.045 -0.889 0.000 1.203 0.045 1752089. 0.033 -0.949 0.000 1.197 0.033 757645. 0.033 -0.944 0.000 1.199 0.033 1161201. 0.048 -0.890 0.000 1.210 0.048 1878573. 0.035 -0.949 0.000 1.203 0.035 1748853. 0.035 -0.949 0.000 1.202 0.035 826981. 0.047 -0.883 0.000 1.204 0.047 2037753. 0.033 -0.931 0.000 1.188 0.033 1226009. 0.031 -0.944 0.000 1.186 0.031 734501. 0.033 -0.944 0.000 1.189 0.033 CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 163 0.040 - 0.060 93 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 532521. with CFOM = 0.0309 10.7 seconds CPU time Tangent expanded to 831 out of 831 E greater than 1.200 Highest memory used = 3434 / 2233 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 30 GRID -3.704 -2 -2 3.704 2 2 E-Fourier for 2005src1028 in P1 Maximum = 781.87, minimum = -152.27 highest memory used = 8914 / 17020 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height SE1 0.6990 0.8822 0.8033 1.0000 781.9 SE2 0.8928 0.6984 0.2885 1.0000 742.2 SE3 0.1851 -0.0023 0.9778 1.0000 330.7 Peak list optimization RE = 0.196 for 35 surviving atoms and 831 E-values Highest memory used = 1729 / 7479 0.1 seconds CPU time E-Fourier for 2005src1028 in P1 Maximum = 821.50, minimum = -170.55 highest memory used = 8938 / 17020 0.0 seconds CPU time Peak list optimization RE = 0.193 for 35 surviving atoms and 831 E-values Highest memory used = 1753 / 7479 0.0 seconds CPU time E-Fourier for 2005src1028 in P1 Maximum = 823.85, minimum = -137.68 highest memory used = 8938 / 17020 0.0 seconds CPU time Molecule 1 scale 0.361 inches = 0.916 cm per Angstrom 43 22 42 SE3 18 29 15 31 6 26 44 17 3 4 20 10 36 41 12 32 SE2 13 1 2146 35 43 23 40 30 34 42 16 SE3 11 14 2 39 8 SE1 7 41 36 45 32 9 19 37 5 25 27 33 24 38 28 34 SE3 Atom Peak x y z SOF Height Distances and Angles SE1 0. 0.6990 0.8822 0.8033 1.000 1.52 0 SE3 2.732 0 7 2.688 102.6 0 8 1.913 75.3 27.4 0 9 1.913 163.7 61.1 88.4 0 19 2.682 134.2 31.6 58.9 29.5 0 36 2.307 95.1 108.5 109.4 91.5 100.1 0 37 2.538 168.0 89.4 116.7 28.3 57.8 81.8 6 39 2.599 73.4 176.0 148.7 122.9 152.4 72.3 94.6 SE2 0. 1.8928 0.6984 1.2885 1.000 1.09 0 3 2.722 0 10 1.896 19.0 0 12 2.653 75.1 56.0 0 13 1.880 102.0 83.0 26.9 0 20 2.704 45.4 26.4 29.7 56.6 0 21 2.848 130.8 111.8 55.8 28.8 85.4 0 30 3.366 155.6 136.6 80.5 53.6 110.2 24.8 0 32 2.326 85.3 91.9 107.1 109.2 100.4 107.1 101.4 0 35 1.946 168.2 172.7 116.7 89.8 146.3 60.9 36.2 91.2 0 40 2.556 169.6 150.6 94.6 67.7 124.3 38.9 14.1 96.7 22.1 0 41 2.432 63.5 63.5 78.4 89.9 68.2 102.6 110.9 32.1 117.4 113.6 0 46 2.760 122.5 107.2 61.1 42.5 85.2 33.4 41.6 140.1 66.5 50.9 131.9 SE3 0. 1.1851 0.9977 0.9778 1.000 1.33 0 SE1 2.732 0 1 2.621 162.1 0 14 2.387 70.6 91.5 0 16 1.382 98.1 64.0 27.7 0 23 2.427 131.8 30.3 61.2 33.9 4 34 3.299 96.4 95.9 129.0 130.8 113.6 6 39 3.189 51.4 146.5 122.0 149.2 176.8 65.1 8 42 2.666 102.9 95.0 173.5 158.6 125.3 51.1 51.5 9 43 2.493 134.3 63.6 155.1 127.5 93.9 58.8 83.0 31.4 1 266. 1.6360 1.0326 1.1438 1.000 1.15 0 SE3 2.621 0 23 1.332 66.8 2 262. 0.9571 0.5562 0.9598 1.000 1.49 0 11 1.306 3 250. 2.3767 0.8127 1.4630 1.000 0.90 0 SE2 2.722 0 10 1.117 33.6 4 234. 2.4963 1.0654 1.3174 1.000 0.36 0 17 1.732 0 44 1.206 69.3 5 207. 0.0885 0.5175 0.7738 1.000 2.25 0 25 1.696 0 45 1.698 93.3 6 181. 3.0014 1.1765 1.4970 1.000 0.16 0 31 1.821 0 44 1.728 92.2 7 178. 0.6038 0.6356 0.8014 1.000 1.58 0 SE1 2.688 0 8 1.324 41.6 0 19 1.461 74.0 115.4 0 45 1.720 114.1 122.3 81.1 8 169. 0.7957 0.7443 0.8557 1.000 1.48 0 SE1 1.913 0 7 1.324 111.0 0 14 1.509 120.1 128.6 9 166. 0.3719 0.7606 0.6957 1.000 1.66 0 SE1 1.913 0 19 1.388 107.6 0 37 1.245 105.0 147.3 10 163. 2.2104 0.8256 1.3944 1.000 0.96 0 SE2 1.896 0 3 1.117 127.3 0 20 1.311 113.7 119.0 11 161. 1.1173 0.6722 1.0012 1.000 1.41 0 2 1.306 0 14 1.436 122.2 0 30 1.264 117.2 120.5 12 160. 2.0071 0.9441 1.2980 1.000 1.01 0 SE2 2.653 0 13 1.295 41.1 0 20 1.373 77.2 118.3 13 159. 1.8171 0.8383 1.2400 1.000 1.10 0 SE2 1.880 0 12 1.295 112.0 0 21 1.505 114.1 133.9 0 46 1.872 94.7 119.6 55.8 14 158. 1.0525 0.7735 0.9572 1.000 1.40 0 SE3 2.387 0 8 1.509 93.9 0 11 1.436 146.4 119.7 0 16 1.329 28.9 122.4 117.8 15 153. 3.1182 1.1620 1.7337 1.000 0.68 0 18 1.539 0 31 1.429 114.8 16 152. 1.2316 0.8865 1.0018 1.000 1.30 0 SE3 1.382 0 14 1.329 123.4 0 23 1.493 115.1 120.5 17 151. 2.4652 1.0615 1.4609 1.000 0.84 0 4 1.732 0 20 1.553 93.0 0 26 1.507 124.4 118.0 0 44 1.726 40.8 120.8 84.0 18 151. 3.3360 1.2910 1.8208 1.000 0.65 0 15 1.539 0 22 1.497 115.6 0 29 1.913 80.3 106.8 19 151. 0.3755 0.6394 0.7078 1.000 1.65 0 SE1 2.682 0 7 1.461 74.5 0 9 1.388 42.8 117.2 0 25 1.485 165.3 120.1 122.5 20 149. 2.2264 0.9404 1.3831 1.000 0.93 0 SE2 2.704 0 10 1.311 39.9 0 12 1.373 73.1 113.0 0 17 1.553 163.5 123.6 123.4 21 149. 1.5543 0.8034 1.1417 1.000 1.20 0 SE2 2.848 0 13 1.505 37.1 0 23 1.478 153.3 116.3 0 30 1.426 98.4 135.4 108.2 0 40 1.819 61.9 98.9 144.6 36.5 0 46 1.614 70.3 73.7 108.8 95.1 83.6 22 147. 3.5470 1.2782 1.9216 1.000 0.62 0 18 1.497 0 42 1.793 83.3 23 146. 1.4814 0.9121 1.1039 1.000 1.23 0 SE3 2.427 0 1 1.332 82.9 0 16 1.493 31.0 113.7 0 21 1.478 152.1 124.9 121.1 24 142. -0.4923 0.4248 0.3551 1.000 1.86 0 28 1.588 0 33 1.543 113.8 25 142. 0.1505 0.5217 0.6387 1.000 1.76 0 5 1.696 0 19 1.485 99.3 0 27 1.567 122.1 110.7 26 140. 2.6821 1.0505 1.5617 1.000 0.80 0 17 1.507 0 31 1.569 116.0 27 139. -0.0583 0.5432 0.5343 1.000 1.77 0 25 1.567 0 33 1.563 107.4 28 135. -0.7284 0.2964 0.2767 1.000 1.95 0 24 1.588 0 34 1.571 118.2 0 38 2.011 87.0 106.3 29 131. 3.4315 1.2203 1.6582 1.000 0.00 0 18 1.913 30 129. 1.3406 0.6892 1.0767 1.000 1.30 0 SE2 3.366 0 11 1.264 171.3 0 21 1.426 56.8 131.2 0 40 1.083 35.1 136.6 91.9 31 128. 2.9157 1.1772 1.6400 1.000 0.72 0 6 1.821 0 15 1.429 115.4 0 26 1.569 98.0 114.3 32 124. 1.7582 0.7374 1.4760 1.000 1.86 0 SE2 2.326 0 41 1.322 78.4 5 36 1.482 136.4 58.4 33 123. -0.2817 0.4125 0.4623 1.000 1.86 0 24 1.543 0 27 1.563 110.3 34 115. -0.9550 0.2982 0.1656 1.000 1.97 0 28 1.571 35 99. 1.5563 0.5842 1.1706 1.000 1.22 0 SE2 1.946 0 40 1.052 113.7 36 96. 0.8268 0.8473 0.6166 1.000 0.76 0 SE1 2.307 3 32 1.482 136.1 7 41 1.374 168.0 55.0 37 93. 0.2522 0.8237 0.6407 1.000 1.70 0 SE1 2.538 0 9 1.245 46.7 38 92. -0.8414 0.3706 0.4441 1.000 2.64 0 28 2.011 40 90. 1.4396 0.6342 1.1260 1.000 1.28 0 SE2 2.556 0 21 1.819 79.3 0 30 1.083 130.8 51.6 0 35 1.052 44.2 123.2 172.8 41 85. 1.9159 0.8563 1.5183 1.000 1.78 0 SE2 2.432 0 32 1.322 69.5 5 36 1.374 135.8 66.7 42 79. 3.2831 1.2417 1.9790 1.000 1.18 0 22 1.793 0 43 1.408 79.6 43 78. 3.4903 1.2212 2.0633 1.000 1.11 0 42 1.408 44 73. 2.7056 1.0746 1.3885 1.000 0.26 0 4 1.206 0 6 1.728 148.5 0 17 1.726 69.9 116.1 45 73. 0.3747 0.6240 0.8797 1.000 2.16 0 5 1.698 0 7 1.720 114.0 46 72. 1.7415 0.7211 1.0564 1.000 0.64 0 SE2 2.760 0 13 1.872 42.8 0 21 1.614 76.3 50.5 Atom Code x y z Height Symmetry transformation SE3 1 -0.8149 -0.0023 -0.0222 1.11 -2.0000+X -1.0000+Y -1.0000+Z SE3 2 3.1851 0.9977 1.9778 1.26 2.0000+X 0.0000+Y 1.0000+Z 32 3 0.7582 0.7374 0.4760 0.41 -1.0000+X 0.0000+Y -1.0000+Z 34 4 1.0450 1.2982 1.1656 2.19 2.0000+X 1.0000+Y 1.0000+Z 36 5 1.8268 0.8473 1.6166 2.20 1.0000+X 0.0000+Y 1.0000+Z 39 6 0.8216 1.1243 0.8172 1.44 0.0000+X 1.0000+Y 0.0000+Z 41 7 0.9159 0.8563 0.5183 0.34 -1.0000+X 0.0000+Y -1.0000+Z 42 8 1.2831 1.2417 0.9790 1.26 -2.0000+X 0.0000+Y -1.0000+Z 43 9 1.4903 1.2212 1.0633 1.18 -2.0000+X 0.0000+Y -1.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 39 92. 0.8216 0.1243 0.8172 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src1028 finished at 16:09:57 Total CPU time: 11.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++