++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 21:55:49 on 13-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh037 in P1 CELL 0.71073 5.7366 8.5492 10.6373 93.974 99.351 95.314 ZERR 2.00 0.0002 0.0005 0.0006 0.002 0.003 0.003 LATT -1 SFAC C H N O UNIT 22 26 2 6 V = 510.65 At vol = 17.0 F(000) = 220.0 mu = 0.10 mm-1 Max single Patterson vector = 49.2 cell wt = 414.45 rho = 1.348 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 11955 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 7. 11. 13. 55.04 2345 Unique reflections, of which 2080 observed R(int) = 0.0330 R(sigma) = 0.0275 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) 5. 17. 46. 65. 79. 99. 65. 105. 124. 177. 260. 366. 494. N(measured) 5. 17. 46. 65. 79. 101. 66. 107. 126. 182. 273. 399. 617. N(theory) 7. 17. 47. 65. 79. 102. 66. 107. 126. 183. 273. 399. 617. 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 = 4940 / 11725 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 558 493 431 376 318 271 238 197 178 146 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.011 1.141 1.130 1.101 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh037 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 15 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 335 mtpr 40 mnqr 10 TREF np 256. nE 436 kapscal -0.750 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -40 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 255 Reflections and 2936. unique TPR for phase annealing 255 Phases refined using 2939. unique TPR 255 Reflections and 2939. unique TPR for R(alpha) 0.0 seconds elapsed time 7169 Unique negative quartets found, 7169 used for phase refinement 0.1 seconds elapsed time Highest memory used to derive phase relations = 3440 / 110040 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 3 0 2.908 random phase 3 1 1 2.582 random phase 0 -1 3 1.863 random phase 0 2 2 2.147 random phase -2 2 0 1.668 random phase 1 0 3 1.674 random phase 0 -1 2 1.611 random phase -1 3 3 1.684 random phase 1 -3 3 1.498 random phase -2 -1 1 1.855 random phase -2 -1 5 1.748 random phase 0 3 2 1.404 random phase -3 1 4 1.659 random phase 1 0 1 1.387 random phase -1 -2 2 1.273 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 1294 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 23060 / 82122 0.1 seconds elapsed time STRUCTURE SOLUTION for 2008lsh037 in P1 Phase annealing cycle: 1 Beta = 0.10647 Ralpha 0.074 0.062 0.063 0.068 0.074 0.065 0.058 0.069 0.069 0.066 0.072 0.067 0.081 0.066 0.065 0.062 0.065 0.074 0.066 0.057 Nqual 0.163-0.178 0.154-0.374-0.452 0.344-0.659 0.229 0.205-0.255-0.340 0.593 0.349-0.486-0.453-0.470-0.113-0.111 0.268-0.591 Mabs 1.299 1.261 1.260 1.252 1.277 1.258 1.231 1.297 1.288 1.281 1.265 1.289 1.331 1.245 1.198 1.267 1.267 1.273 1.264 1.235 Phase annealing cycle: 2 Beta = 0.11829 Ralpha 0.043 0.046 0.040 0.044 0.045 0.045 0.044 0.050 0.044 0.043 0.054 0.049 0.043 0.043 0.048 0.043 0.043 0.050 0.045 0.044 Nqual -0.704-0.682-0.405-0.657-0.749-0.540-0.795-0.534-0.710-0.662-0.690-0.343-0.704-0.734-0.680-0.730-0.721-0.655-0.686-0.806 Mabs 1.165 1.153 1.165 1.165 1.161 1.168 1.153 1.169 1.173 1.149 1.155 1.157 1.149 1.146 1.106 1.147 1.150 1.161 1.147 1.169 Phase annealing cycle: 3 Beta = 0.13144 Ralpha 0.045 0.041 0.044 0.044 0.045 0.044 0.043 0.042 0.051 0.044 0.046 0.039 0.047 0.039 0.050 0.046 0.042 0.050 0.043 0.048 Nqual -0.734-0.773-0.722-0.751-0.785-0.752-0.812-0.676-0.716-0.704-0.773-0.734-0.718-0.734-0.696-0.760-0.805-0.644-0.755-0.791 Mabs 1.172 1.165 1.177 1.177 1.196 1.171 1.158 1.155 1.210 1.173 1.158 1.163 1.190 1.150 1.136 1.158 1.174 1.171 1.159 1.183 Phase annealing cycle: 4 Beta = 0.14604 Ralpha 0.043 0.041 0.044 0.045 0.042 0.047 0.043 0.039 0.044 0.044 0.044 0.040 0.047 0.044 0.045 0.050 0.045 0.045 0.046 0.045 Nqual -0.714-0.814-0.775-0.770-0.815-0.735-0.781-0.777-0.761-0.784-0.774-0.814-0.755-0.768-0.709-0.764-0.780-0.645-0.765-0.785 Mabs 1.168 1.159 1.186 1.182 1.175 1.170 1.152 1.169 1.180 1.178 1.163 1.172 1.169 1.154 1.154 1.178 1.174 1.171 1.172 1.179 Phase annealing cycle: 5 Beta = 0.16227 Ralpha 0.041 0.044 0.050 0.043 0.044 0.047 0.049 0.042 0.046 0.046 0.047 0.044 0.042 0.046 0.049 0.047 0.043 0.049 0.046 0.044 Nqual -0.762-0.811-0.764-0.769-0.835-0.750-0.778-0.820-0.769-0.827-0.755-0.822-0.752-0.750-0.717-0.772-0.741-0.623-0.803-0.791 Mabs 1.165 1.176 1.208 1.172 1.188 1.169 1.162 1.182 1.186 1.190 1.180 1.170 1.172 1.170 1.168 1.187 1.165 1.173 1.186 1.167 Phase annealing cycle: 6 Beta = 0.18030 Ralpha 0.043 0.044 0.046 0.044 0.045 0.042 0.051 0.045 0.043 0.045 0.048 0.043 0.045 0.045 0.051 0.047 0.045 0.048 0.042 0.047 Nqual -0.761-0.814-0.755-0.751-0.834-0.783-0.791-0.826-0.816-0.826-0.769-0.817-0.774-0.767-0.685-0.759-0.762-0.656-0.786-0.765 Mabs 1.191 1.179 1.196 1.175 1.183 1.157 1.146 1.189 1.184 1.199 1.168 1.159 1.174 1.158 1.188 1.196 1.181 1.162 1.162 1.195 Phase annealing cycle: 7 Beta = 0.20033 Ralpha 0.041 0.048 0.049 0.045 0.049 0.046 0.046 0.046 0.044 0.046 0.047 0.043 0.045 0.046 0.048 0.048 0.049 0.046 0.042 0.046 Nqual -0.773-0.805-0.809-0.762-0.826-0.752-0.804-0.772-0.796-0.823-0.793-0.803-0.779-0.756-0.714-0.809-0.745-0.643-0.800-0.823 Mabs 1.177 1.173 1.196 1.169 1.192 1.175 1.153 1.188 1.188 1.193 1.168 1.160 1.178 1.157 1.193 1.211 1.190 1.165 1.178 1.188 Phase annealing cycle: 8 Beta = 0.22259 Ralpha 0.043 0.044 0.048 0.045 0.049 0.045 0.042 0.046 0.048 0.046 0.045 0.040 0.047 0.047 0.043 0.047 0.051 0.048 0.044 0.044 Nqual -0.762-0.801-0.793-0.770-0.775-0.749-0.829-0.816-0.784-0.800-0.778-0.828-0.789-0.736-0.749-0.803-0.772-0.596-0.791-0.805 Mabs 1.184 1.167 1.202 1.175 1.192 1.173 1.165 1.174 1.198 1.197 1.156 1.159 1.181 1.173 1.175 1.195 1.203 1.181 1.182 1.192 Phase annealing cycle: 9 Beta = 0.24732 Ralpha 0.043 0.045 0.048 0.044 0.048 0.046 0.044 0.054 0.048 0.046 0.044 0.042 0.046 0.047 0.045 0.046 0.047 0.049 0.045 0.046 Nqual -0.813-0.825-0.784-0.751-0.817-0.758-0.824-0.783-0.762-0.804-0.775-0.829-0.807-0.725-0.723-0.786-0.794-0.625-0.780-0.823 Mabs 1.186 1.171 1.192 1.170 1.191 1.182 1.149 1.198 1.193 1.210 1.166 1.160 1.173 1.179 1.180 1.201 1.194 1.185 1.194 1.195 Phase annealing cycle: 10 Beta = 0.27481 Ralpha 0.046 0.049 0.047 0.047 0.047 0.046 0.043 0.049 0.048 0.042 0.044 0.044 0.048 0.048 0.044 0.046 0.044 0.047 0.043 0.048 Nqual -0.798-0.816-0.794-0.761-0.808-0.776-0.846-0.789-0.789-0.787-0.730-0.842-0.790-0.716-0.696-0.789-0.801-0.634-0.775-0.802 Mabs 1.177 1.184 1.191 1.173 1.183 1.160 1.157 1.186 1.190 1.191 1.175 1.167 1.179 1.176 1.179 1.200 1.189 1.177 1.178 1.195 Phase refinement cycle: 1 Ralpha 0.045 0.046 0.050 0.045 0.048 0.044 0.042 0.052 0.051 0.044 0.043 0.045 0.048 0.048 0.049 0.045 0.048 0.049 0.045 0.046 Nqual -0.871-0.850-0.884-0.857-0.872-0.832-0.872-0.863-0.874-0.867-0.820-0.881-0.864-0.815-0.818-0.857-0.878-0.706-0.840-0.832 Mabs 1.165 1.177 1.193 1.181 1.181 1.166 1.161 1.184 1.189 1.187 1.177 1.165 1.186 1.164 1.181 1.191 1.190 1.171 1.187 1.194 Phase refinement cycle: 2 Ralpha 0.046 0.051 0.049 0.044 0.048 0.047 0.049 0.050 0.051 0.048 0.043 0.047 0.049 0.053 0.053 0.046 0.048 0.046 0.044 0.048 Nqual -0.878-0.872-0.887-0.879-0.877-0.854-0.882-0.876-0.872-0.878-0.883-0.890-0.887-0.827-0.814-0.872-0.872-0.814-0.858-0.878 Mabs 1.167 1.182 1.190 1.169 1.177 1.159 1.168 1.175 1.187 1.201 1.159 1.187 1.190 1.152 1.180 1.191 1.195 1.161 1.176 1.191 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 892565. 0.048 -0.875 0.000 1.176 0.048 268521. 0.051 -0.874 0.000 1.179 0.051 1342605. 0.050 -0.869 0.000 1.186 0.050 421569. 0.046 -0.887 0.000 1.160 0.046 10693. 0.052 -0.880 0.000 1.184 0.052 53465. 0.047 -0.843 0.000 1.176 0.047 267325. 0.054 -0.872 0.000 1.173 0.054 1336625. 0.056 -0.867 0.000 1.190 0.056 391669. 0.058 -0.870 0.000 1.198 0.058 1958345. 0.048 -0.867 0.000 1.196 0.048 1403117. 0.044 -0.873 0.000 1.150 0.044 724129. 0.046 -0.895 0.000 1.185 0.046 1523493. 0.054 -0.878 0.000 1.194 0.054 1326009. 0.055 -0.814 0.000 1.150 0.055 338589. 0.051 -0.815 0.000 1.194 0.051 1692945. 0.046 -0.876 0.000 1.191 0.046 76117. 0.047 -0.875 0.000 1.187 0.047 380585. 0.046 -0.826 0.000 1.172 0.046 1902925. 0.048 -0.876 0.000 1.186 0.048 1126017. 0.048 -0.880 0.000 1.192 0.048 1435781. 0.045 -0.881 0.000 1.177 0.045 887449. 0.048 -0.855 0.000 1.186 0.048 242941. 0.048 -0.818 0.000 1.145 0.048 1214705. 0.045 -0.898 0.000 1.183 0.045 1879221. 0.048 -0.866 0.000 1.159 0.048 1007497. 0.045 -0.890 0.000 1.170 0.045 843181. 0.052 -0.882 0.000 1.198 0.052 21601. 0.050 -0.869 0.000 1.188 0.050 108005. 0.045 -0.803 0.000 1.153 0.045 540025. 0.051 -0.803 0.000 1.152 0.051 602973. 0.058 -0.790 0.000 1.152 0.058 917713. 0.053 -0.866 0.000 1.195 0.053 1779813. 0.047 -0.872 0.000 1.168 0.047 1097677. 0.047 -0.879 0.000 1.183 0.047 166173. 0.045 -0.882 0.000 1.177 0.045 437537. 0.048 -0.844 0.000 1.199 0.048 1765229. 0.046 -0.821 0.000 1.156 0.046 510457. 0.048 -0.853 0.000 1.189 0.048 1397105. 0.051 -0.835 0.000 1.193 0.051 1425845. 0.046 -0.870 0.000 1.190 0.046 1498377. 0.047 -0.855 0.000 1.185 0.047 1314753. 0.053 -0.870 0.000 1.187 0.053 285169. 0.045 -0.870 0.000 1.192 0.045 437793. 0.046 -0.786 0.000 1.146 0.046 1200429. 0.047 -0.845 0.000 1.179 0.047 1411545. 0.049 -0.882 0.000 1.187 0.049 1295889. 0.057 -0.820 0.000 1.155 0.057 1253501. 0.045 -0.866 0.000 1.168 0.045 93949. 0.049 -0.874 0.000 1.191 0.049 2012945. 0.048 -0.870 0.000 1.194 0.048 1656409. 0.052 -0.772 0.000 1.179 0.052 881605. 0.053 -0.871 0.000 1.200 0.053 983789. 0.048 -0.888 0.000 1.197 0.048 1068605. 0.049 -0.868 0.000 1.187 0.049 839125. 0.045 -0.871 0.000 1.162 0.045 1564337. 0.048 -0.899 0.000 1.172 0.048 551517. 0.052 -0.862 0.000 1.187 0.052 170633. 0.045 -0.876 0.000 1.186 0.045 1830761. 0.051 -0.764 0.000 1.175 0.051 197333. 0.047 -0.886 0.000 1.171 0.047 1832345. 0.049 -0.866 0.000 1.196 0.049 1331585. 0.048 -0.872 0.000 1.176 0.048 1070329. 0.041 -0.851 0.000 1.155 0.041* 773117. 0.054 -0.832 0.000 1.129 0.054 2084081. 0.051 -0.846 0.000 1.181 0.051 966085. 0.048 -0.883 0.000 1.169 0.048 1875181. 0.052 -0.868 0.000 1.199 0.052 300401. 0.048 -0.888 0.000 1.196 0.048 1716365. 0.049 -0.869 0.000 1.173 0.049 525173. 0.046 -0.882 0.000 1.195 0.046 104893. 0.048 -0.887 0.000 1.191 0.048 1192761. 0.052 -0.868 0.000 1.198 0.052 945365. 0.048 -0.883 0.000 1.199 0.048 707177. 0.048 -0.820 0.000 1.187 0.048 1438733. 0.050 -0.865 0.000 1.190 0.050 1004409. 0.047 -0.886 0.000 1.186 0.047 687017. 0.049 -0.875 0.000 1.190 0.049 457245. 0.044 -0.847 0.000 1.183 0.044 269709. 0.049 -0.891 0.000 1.190 0.049 1241433. 0.050 -0.872 0.000 1.184 0.050 1327089. 0.056 -0.880 0.000 1.193 0.056 1623117. 0.048 -0.794 0.000 1.165 0.048 1342225. 0.049 -0.894 0.000 1.190 0.049 268445. 0.048 -0.885 0.000 1.186 0.048 1512097. 0.048 -0.786 0.000 1.182 0.048 1756621. 0.049 -0.860 0.000 1.186 0.049 819109. 0.049 -0.886 0.000 1.198 0.049 1234889. 0.047 -0.885 0.000 1.178 0.047 1875757. 0.055 -0.859 0.000 1.188 0.055 76845. 0.045 -0.887 0.000 1.180 0.045 906965. 0.044 -0.878 0.000 1.172 0.044 1815585. 0.048 -0.857 0.000 1.198 0.048 2017025. 0.044 -0.892 0.000 1.171 0.044 1955161. 0.057 -0.866 0.000 1.197 0.057 830005. 0.047 -0.870 0.000 1.176 0.047 1135797. 0.050 -0.874 0.000 1.186 0.050 866769. 0.048 -0.863 0.000 1.184 0.048 1316197. 0.048 -0.878 0.000 1.199 0.048 82133. 0.049 -0.885 0.000 1.184 0.049 1681421. 0.047 -0.871 0.000 1.179 0.047 1742241. 0.046 -0.875 0.000 1.183 0.046 701985. 0.048 -0.860 0.000 1.201 0.048 971829. 0.049 -0.854 0.000 1.180 0.049 1323157. 0.053 -0.860 0.000 1.189 0.053 1253649. 0.048 -0.876 0.000 1.193 0.048 522161. 0.056 -0.866 0.000 1.197 0.056 1268097. 0.053 -0.837 0.000 1.164 0.053 637929. 0.051 -0.860 0.000 1.192 0.051 228133. 0.045 -0.894 0.000 1.178 0.045 1931341. 0.052 -0.881 0.000 1.181 0.052 1223541. 0.052 -0.875 0.000 1.197 0.052 1172861. 0.050 -0.868 0.000 1.193 0.050 1199129. 0.046 -0.873 0.000 1.159 0.046 872941. 0.049 -0.851 0.000 1.187 0.049 328605. 0.045 -0.869 0.000 1.175 0.045 625029. 0.049 -0.871 0.000 1.187 0.049 1957897. 0.048 -0.871 0.000 1.186 0.048 743493. 0.051 -0.877 0.000 1.197 0.051 618097. 0.049 -0.872 0.000 1.198 0.049 1052501. 0.054 -0.862 0.000 1.199 0.054 1843145. 0.049 -0.888 0.000 1.183 0.049 1803557. 0.048 -0.895 0.000 1.166 0.048 1420717. 0.046 -0.887 0.000 1.174 0.046 1694609. 0.045 -0.870 0.000 1.176 0.045 1849477. 0.047 -0.888 0.000 1.172 0.047 1525341. 0.045 -0.882 0.000 1.179 0.045 883245. 0.053 -0.863 0.000 1.199 0.053 951517. 0.049 -0.856 0.000 1.165 0.049 907605. 0.047 -0.866 0.000 1.176 0.047 343721. 0.049 -0.844 0.000 1.190 0.049 1718605. 0.049 -0.867 0.000 1.189 0.049 204417. 0.048 -0.878 0.000 1.182 0.048 1022085. 0.046 -0.889 0.000 1.174 0.046 916121. 0.049 -0.832 0.000 1.186 0.049 386301. 0.048 -0.874 0.000 1.182 0.048 1931505. 0.051 -0.859 0.000 1.201 0.051 1268917. 0.046 -0.875 0.000 1.182 0.046 53129. 0.052 -0.885 0.000 1.207 0.052 265645. 0.047 -0.875 0.000 1.182 0.047 1328225. 0.054 -0.843 0.000 1.181 0.054 349669. 0.052 -0.842 0.000 1.136 0.052 1748345. 0.048 -0.879 0.000 1.167 0.048 353117. 0.048 -0.880 0.000 1.189 0.048 1765585. 0.046 -0.842 0.000 1.173 0.046 439317. 0.047 -0.887 0.000 1.178 0.047 99433. 0.046 -0.830 0.000 1.154 0.046 497165. 0.046 -0.880 0.000 1.179 0.046 388673. 0.046 -0.875 0.000 1.172 0.046 1943365. 0.053 -0.885 0.000 1.184 0.053 1328217. 0.041 -0.884 0.000 1.155 0.041 349629. 0.045 -0.825 0.000 1.171 0.045 1748145. 0.055 -0.811 0.000 1.163 0.055 352117. 0.050 -0.864 0.000 1.201 0.050 1760585. 0.054 -0.875 0.000 1.195 0.054 414317. 0.049 -0.863 0.000 1.181 0.049 2071585. 0.047 -0.830 0.000 1.192 0.047 1969317. 0.049 -0.874 0.000 1.160 0.049 1457977. 0.046 -0.875 0.000 1.180 0.046 998429. 0.050 -0.874 0.000 1.214 0.050 797841. 0.057 -0.798 0.000 1.143 0.057 892305. 0.046 -0.854 0.000 1.179 0.046 399129. 0.043 -0.876 0.000 1.192 0.043 502097. 0.054 -0.855 0.000 1.176 0.054 594341. 0.053 -0.845 0.000 1.161 0.053 1967689. 0.051 -0.863 0.000 1.179 0.051 181521. 0.062 -0.853 0.000 1.197 0.062 1197117. 0.044 -0.879 0.000 1.188 0.044 1791281. 0.046 -0.864 0.000 1.185 0.046 465581. 0.047 -0.882 0.000 1.190 0.047 1369677. 0.049 -0.865 0.000 1.190 0.049 1416549. 0.047 -0.864 0.000 1.189 0.047 511337. 0.044 -0.888 0.000 1.163 0.044 1459385. 0.048 -0.887 0.000 1.186 0.048 1859293. 0.046 -0.877 0.000 1.162 0.046 129497. 0.049 -0.866 0.000 1.192 0.049 647485. 0.050 -0.873 0.000 1.195 0.050 1347517. 0.045 -0.884 0.000 1.174 0.045 1254341. 0.054 -0.877 0.000 1.171 0.054 501521. 0.049 -0.875 0.000 1.175 0.049 93225. 0.047 -0.873 0.000 1.183 0.047 1738421. 0.046 -0.874 0.000 1.195 0.046 456997. 0.045 -0.859 0.000 1.191 0.045 77889. 0.045 -0.886 0.000 1.187 0.045 1644197. 0.047 -0.886 0.000 1.176 0.047 891829. 0.047 -0.879 0.000 1.200 0.047 142741. 0.048 -0.886 0.000 1.193 0.048 428601. 0.049 -0.875 0.000 1.179 0.049 1065409. 0.044 -0.880 0.000 1.182 0.044 1867681. 0.041 -0.869 0.000 1.163 0.041* 1083441. 0.045 -0.861 0.000 1.175 0.045 812441. 0.050 -0.892 0.000 1.180 0.050 1958769. 0.050 -0.887 0.000 1.196 0.050 106529. 0.049 -0.872 0.000 1.183 0.049 29249. 0.046 -0.877 0.000 1.191 0.046 1337829. 0.049 -0.837 0.000 1.203 0.049 1705953. 0.050 -0.868 0.000 1.188 0.050 1240397. 0.062 -0.858 0.000 1.199 0.062 1106625. 0.054 -0.859 0.000 1.202 0.054 1225589. 0.048 -0.865 0.000 1.187 0.048 1649797. 0.045 -0.852 0.000 1.178 0.045 35297. 0.062 -0.816 0.000 1.230 0.062 1920397. 0.056 -0.865 0.000 1.190 0.056 636413. 0.049 -0.864 0.000 1.179 0.049 1251221. 0.048 -0.863 0.000 1.190 0.048 1230261. 0.047 -0.887 0.000 1.166 0.047 332893. 0.050 -0.857 0.000 1.197 0.050 516165. 0.049 -0.875 0.000 1.178 0.049 524037. 0.052 -0.833 0.000 1.186 0.052 1313633. 0.047 -0.861 0.000 1.197 0.047 1045761. 0.048 -0.870 0.000 1.180 0.048 959409. 0.047 -0.873 0.000 1.182 0.047 543129. 0.048 -0.879 0.000 1.184 0.048 1832581. 0.050 -0.871 0.000 1.183 0.050 459425. 0.047 -0.855 0.000 1.181 0.047 1450173. 0.049 -0.870 0.000 1.186 0.049 1864213. 0.047 -0.868 0.000 1.187 0.047 1522533. 0.049 -0.871 0.000 1.190 0.049 1628857. 0.055 -0.844 0.000 1.212 0.055 525493. 0.052 -0.876 0.000 1.159 0.052 1852829. 0.049 -0.876 0.000 1.187 0.049 301513. 0.048 -0.875 0.000 1.184 0.048 444785. 0.047 -0.861 0.000 1.197 0.047 665217. 0.044 -0.859 0.000 1.175 0.044 1246369. 0.047 -0.885 0.000 1.186 0.047 1669053. 0.043 -0.869 0.000 1.179 0.043 1691233. 0.047 -0.866 0.000 1.174 0.047 302117. 0.048 -0.872 0.000 1.192 0.048 916301. 0.047 -0.885 0.000 1.181 0.047 1278637. 0.051 -0.862 0.000 1.194 0.051 1510585. 0.050 -0.843 0.000 1.191 0.050 2082149. 0.045 -0.891 0.000 1.171 0.045 1911293. 0.050 -0.862 0.000 1.179 0.050 672677. 0.048 -0.860 0.000 1.175 0.048 2062513. 0.047 -0.861 0.000 1.195 0.047 1867897. 0.050 -0.871 0.000 1.179 0.050 791933. 0.054 -0.889 0.000 1.169 0.054 1114941. 0.056 -0.876 0.000 1.192 0.056 245981. 0.052 -0.822 0.000 1.147 0.052 683909. 0.048 -0.863 0.000 1.183 0.048 1419113. 0.049 -0.874 0.000 1.179 0.049 1449741. 0.057 -0.854 0.000 1.202 0.057 16121. 0.050 -0.854 0.000 1.197 0.050 1256229. 0.050 -0.792 0.000 1.158 0.050 1623253. 0.048 -0.883 0.000 1.182 0.048 371837. 0.048 -0.876 0.000 1.176 0.048 1824809. 0.047 -0.811 0.000 1.159 0.047 1305533. 0.048 -0.834 0.000 1.192 0.048 1332557. 0.045 -0.901 0.000 1.174 0.045 333785. 0.045 -0.875 0.000 1.192 0.045 1609501. 0.047 -0.855 0.000 1.170 0.047 1611701. 0.049 -0.836 0.000 1.160 0.049 1467917. 0.055 -0.788 0.000 1.140 0.055 1048129. 0.053 -0.867 0.000 1.184 0.053 1786953. 0.047 -0.890 0.000 1.194 0.047 617601. 0.046 -0.862 0.000 1.174 0.046 1778285. 0.051 -0.832 0.000 1.148 0.051 CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 253 0.060 - 0.080 3 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 1867681. with CFOM = 0.0410 4.2 seconds elapsed time Tangent expanded to 558 out of 558 E greater than 1.200 Highest memory used = 2342 / 1675 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 27 GRID -4.167 -2 -2 4.167 2 2 E-Fourier for 2008lsh037 in P1 Maximum = 522.53, minimum = -159.40 highest memory used = 8866 / 12211 0.0 seconds elapsed time Peak list optimization RE = 0.217 for 22 surviving atoms and 558 E-values Highest memory used = 1681 / 5022 0.0 seconds elapsed time E-Fourier for 2008lsh037 in P1 Maximum = 508.12, minimum = -165.98 highest memory used = 8866 / 12211 0.0 seconds elapsed time Peak list optimization RE = 0.206 for 21 surviving atoms and 558 E-values Highest memory used = 1681 / 5022 0.0 seconds elapsed time E-Fourier for 2008lsh037 in P1 Maximum = 461.09, minimum = -151.21 highest memory used = 8866 / 12211 0.0 seconds elapsed time Molecule 1 scale 0.815 inches = 2.070 cm per Angstrom 9 33 38 1 26 10 24 17 23 22 28 6 36 34 18 20 3 29 31 40 Atom Peak x y z SOF Height Distances and Angles 1 461. 0.4719 0.1242 0.2952 1.000 0.19 0 26 1.397 0 33 1.506 113.4 3 421. -0.1949 -0.4431 -0.1952 1.000 0.03 0 18 1.310 0 20 1.161 122.6 0 31 1.570 108.5 126.2 0 34 1.294 59.5 64.0 166.7 6 389. 0.0423 -0.2477 -0.0358 1.000 0.07 0 18 1.410 0 22 1.362 120.6 0 28 1.445 120.8 118.1 0 34 1.513 52.3 172.6 69.2 0 36 0.961 108.0 125.8 32.2 59.4 9 349. 0.7431 0.3260 0.4354 1.000 0.22 0 33 1.628 10 341. 0.1262 -0.0052 0.3331 1.000 0.13 0 26 1.190 17 263. 0.2602 -0.0610 0.1343 1.000 0.15 0 22 1.419 0 24 1.406 119.0 0 26 1.486 118.0 122.7 18 262. -0.1567 -0.3563 -0.0860 1.000 0.00 0 3 1.310 0 6 1.410 127.5 0 34 1.292 59.6 67.9 0 36 1.937 101.2 28.1 42.5 20 240. -0.0473 -0.4592 -0.2564 1.000 0.30 0 3 1.161 0 29 1.551 137.4 0 34 1.306 63.0 140.7 22 229. 0.0587 -0.1681 0.0813 1.000 0.05 0 6 1.362 0 17 1.419 121.3 23 225. 0.4236 -0.0992 -0.0667 1.000 0.14 0 24 1.431 0 28 1.407 115.4 0 36 1.972 103.0 20.2 24 219. 0.4322 -0.0223 0.0581 1.000 0.14 0 17 1.406 0 23 1.431 122.2 26 187. 0.2682 0.0169 0.2644 1.000 0.16 0 1 1.397 0 10 1.190 124.2 0 17 1.486 108.9 126.9 28 168. 0.2181 -0.2031 -0.1135 1.000 0.04 0 6 1.445 0 23 1.407 122.9 0 34 1.680 57.3 170.5 0 36 0.813 39.0 123.1 50.1 29 152. -0.0298 -0.4837 -0.4002 1.000 0.03 0 20 1.551 31 143. -0.4304 -0.5553 -0.2030 1.000 0.02 0 3 1.570 0 40 1.698 163.2 33 111. 0.4916 0.2161 0.4231 1.000 0.14 0 1 1.506 0 9 1.628 102.9 0 38 0.946 126.0 131.0 34 111. 0.0002 -0.3508 -0.1605 1.000 0.14 0 3 1.294 0 6 1.513 120.6 0 18 1.292 60.8 59.7 0 20 1.306 53.0 170.1 113.2 0 28 1.680 168.8 53.5 112.6 134.2 0 36 1.315 153.5 39.0 96.0 143.4 28.3 36 98. 0.1737 -0.2761 -0.0752 1.000 0.44 0 6 0.961 0 18 1.937 43.8 0 23 1.972 112.8 150.9 0 28 0.813 108.8 123.7 36.7 0 34 1.315 81.7 41.6 137.9 101.7 38 94. 0.3751 0.2129 0.4767 1.000 0.03 0 33 0.946 40 82. -0.6551 -0.6769 -0.1651 1.000 0.22 0 31 1.698 Molecule 2 scale 0.801 inches = 2.035 cm per Angstrom 5 19 25 37 7 12 4 39 16 13 11 35 21 15 2 14 8 30 27 32 Atom Peak x y z SOF Height Distances and Angles 2 442. 0.4253 0.5665 0.1986 1.000 0.18 0 11 1.550 0 14 1.381 114.4 0 15 1.183 119.4 126.1 4 413. 0.4857 0.7968 0.5767 1.000 0.28 0 12 1.313 0 16 1.381 120.6 0 37 1.410 121.5 117.2 5 395. 1.1185 1.1410 0.6796 1.000 0.20 0 25 1.517 7 375. 0.8458 0.9337 0.5401 1.000 0.25 0 12 1.402 0 25 1.406 123.5 8 353. 0.1796 0.3661 0.0456 1.000 0.21 0 14 1.415 0 30 1.432 109.7 11 334. 0.4502 0.6513 0.3345 1.000 0.21 0 2 1.550 0 13 1.276 117.1 0 21 1.480 115.9 126.9 12 324. 0.6395 0.8292 0.5008 1.000 0.22 0 4 1.313 0 7 1.402 122.5 0 13 1.476 125.2 112.0 13 319. 0.6332 0.7500 0.3724 1.000 0.22 0 11 1.276 0 12 1.476 113.7 0 39 1.151 122.6 123.7 14 316. 0.2237 0.4612 0.1630 1.000 0.17 0 2 1.381 0 8 1.415 122.1 15 293. 0.5739 0.5950 0.1359 1.000 0.17 0 2 1.183 0 35 1.480 132.7 16 290. 0.2856 0.6920 0.5344 1.000 0.25 0 4 1.381 0 21 1.470 118.8 19 251. 0.7430 1.0461 0.7279 1.000 0.00 0 25 1.236 0 37 1.851 112.3 21 230. 0.2542 0.6110 0.4054 1.000 0.20 0 11 1.480 0 16 1.470 114.4 25 195. 0.8857 1.0351 0.6531 1.000 0.15 0 5 1.517 0 7 1.406 116.1 0 19 1.236 119.2 124.7 27 169. -0.2092 0.2114 0.0662 1.000 0.22 0 30 1.150 30 152. -0.0403 0.2682 0.0353 1.000 0.20 0 8 1.432 0 27 1.150 158.0 0 32 1.791 97.0 104.9 32 115. -0.0411 0.1758 -0.1211 1.000 0.20 0 30 1.791 35 107. 0.8003 0.6993 0.1609 1.000 0.21 0 15 1.480 0 39 1.708 97.4 37 95. 0.4978 0.8844 0.6953 1.000 0.21 0 4 1.410 0 19 1.851 113.3 39 91. 0.7774 0.7753 0.3106 1.000 0.22 0 13 1.151 0 35 1.708 130.8 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 21:55:53 Total elapsed time: 4.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++