+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0232 started at 13:20:21 on 27 Mar 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0232 in P2(1) CELL 0.71073 6.3073 17.6438 9.5481 90.000 96.552 90.000 ZERR 2.00 0.0001 0.0004 0.0002 0.000 0.001 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O P UNIT 36 48 10 8 6 V = 1055.62 At vol = 17.6 F(000) = 488.0 mu = 0.32 mm-1 Max single Patterson vector = 60.8 cell wt = 934.66 rho = 1.470 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 12418 Reflections read, of which 25 rejected Maximum h, k, l and 2-Theta = 8. 22. 12. 55.01 2487 Unique reflections, of which 2432 observed R(int) = 0.0327 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. 19. 50. 68. 96. 103. 84. 96. 141. 200. 276. 413. 624. N(measured) 5. 19. 50. 68. 97. 103. 84. 97. 142. 200. 279. 417. 655. N(theory) 9. 20. 50. 68. 97. 103. 84. 97. 142. 200. 279. 417. 656. 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 = 5210 / 12435 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 776 641 515 414 316 242 188 133 94 69 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.698 0.857 0.775 0.715 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0232 in P2(1) 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 13 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 215 mtpr 40 mnqr 10 TREF np 256. nE 309 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -41 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 215 Reflections and 3096. unique TPR for phase annealing 309 Phases refined using 8341. unique TPR 333 Reflections and 9592. unique TPR for R(alpha) 0.1 seconds CPU time 7834 Unique negative quartets found, 2880 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 4809 / 54183 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 4 2.304 0.00 2 0 2 1.403 0.45 -2 0 4 1.348 0.30 Expected value of Sigma-1 = 0.902 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 4 2.304 180 sigma-1 = 0.002 2 2 3 2.218 random phase 1 1 1 1.722 random phase 3 0 1 2.112 0 or 180 at random -2 1 2 1.815 random phase 3 1 2 1.841 random phase -1 8 3 2.038 random phase 0 6 2 1.870 random phase 0 5 1 1.720 random phase 0 9 2 1.863 random phase -1 7 3 1.904 random phase -1 4 2 1.734 random phase -2 2 5 1.842 random phase -2 2 4 1.697 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 534 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 11790 / 95846 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0232 in P2(1) Phase annealing cycle: 1 Beta = 0.14979 Ralpha 0.140 0.101 0.093 0.115 0.106 0.161 0.133 0.114 0.133 0.111 0.103 0.202 0.203 0.094 0.163 0.088 0.128 0.088 0.080 0.117 Nqual 0.227-0.194-0.389-0.169 0.124 0.046 0.118-0.092 0.019-0.022 0.048-0.035-0.022-0.522-0.040-0.138-0.035-0.449-0.425-0.203 Mabs 0.875 1.067 1.203 1.029 1.034 0.902 0.901 1.033 0.938 1.133 1.003 0.829 0.806 1.285 0.841 1.145 0.937 1.193 1.166 0.917 Phase annealing cycle: 2 Beta = 0.16643 Ralpha 0.187 0.083 0.062 0.109 0.097 0.175 0.167 0.118 0.164 0.090 0.109 0.144 0.225 0.067 0.147 0.081 0.130 0.061 0.064 0.155 Nqual -0.052-0.499-0.761-0.393-0.429-0.266-0.322-0.479-0.315-0.378-0.315-0.204-0.295-0.774-0.229-0.330-0.402-0.754-0.775-0.411 Mabs 0.809 1.024 1.157 0.946 0.978 0.814 0.820 0.924 0.840 1.026 0.932 0.922 0.774 1.135 0.872 1.052 0.897 1.140 1.146 0.852 Phase annealing cycle: 3 Beta = 0.18492 Ralpha 0.179 0.064 0.059 0.120 0.105 0.183 0.144 0.111 0.157 0.066 0.107 0.084 0.199 0.063 0.080 0.071 0.121 0.061 0.064 0.142 Nqual -0.404-0.765-0.818-0.395-0.529-0.481-0.265-0.546-0.353-0.684-0.414-0.515-0.303-0.793-0.607-0.394-0.523-0.791-0.803-0.342 Mabs 0.814 1.160 1.169 0.960 0.964 0.798 0.853 0.967 0.849 1.098 0.965 1.051 0.802 1.155 1.086 1.070 0.937 1.169 1.158 0.880 Phase annealing cycle: 4 Beta = 0.20547 Ralpha 0.140 0.062 0.058 0.104 0.110 0.170 0.142 0.111 0.157 0.058 0.107 0.056 0.198 0.064 0.063 0.061 0.113 0.062 0.063 0.138 Nqual -0.507-0.756-0.810-0.429-0.583-0.409-0.125-0.575-0.320-0.766-0.461-0.750-0.431-0.759-0.778-0.615-0.512-0.797-0.810-0.392 Mabs 0.884 1.177 1.178 0.959 0.965 0.824 0.878 0.968 0.867 1.144 0.954 1.148 0.793 1.163 1.167 1.106 0.947 1.180 1.187 0.926 Phase annealing cycle: 5 Beta = 0.22830 Ralpha 0.109 0.066 0.061 0.095 0.109 0.175 0.148 0.099 0.175 0.055 0.102 0.062 0.189 0.062 0.063 0.058 0.102 0.064 0.066 0.123 Nqual -0.601-0.763-0.814-0.407-0.599-0.395-0.259-0.544-0.316-0.796-0.451-0.805-0.483-0.771-0.789-0.760-0.573-0.804-0.788-0.433 Mabs 0.961 1.199 1.200 0.998 0.964 0.830 0.887 1.012 0.853 1.164 0.981 1.203 0.811 1.181 1.174 1.162 0.976 1.190 1.178 0.932 Phase annealing cycle: 6 Beta = 0.25366 Ralpha 0.069 0.065 0.062 0.096 0.105 0.151 0.129 0.098 0.150 0.059 0.107 0.057 0.179 0.066 0.061 0.062 0.103 0.061 0.066 0.110 Nqual -0.725-0.788-0.810-0.411-0.588-0.433-0.175-0.593-0.341-0.815-0.420-0.792-0.554-0.764-0.802-0.825-0.645-0.803-0.773-0.453 Mabs 1.153 1.193 1.200 1.019 0.989 0.854 0.919 0.993 0.878 1.188 0.993 1.173 0.823 1.181 1.189 1.194 0.997 1.188 1.186 0.977 Phase annealing cycle: 7 Beta = 0.28185 Ralpha 0.073 0.066 0.064 0.097 0.111 0.161 0.123 0.098 0.156 0.062 0.103 0.063 0.178 0.062 0.062 0.065 0.107 0.062 0.062 0.104 Nqual -0.774-0.781-0.802-0.414-0.597-0.425-0.324-0.635-0.456-0.789-0.537-0.795-0.582-0.796-0.791-0.809-0.635-0.779-0.777-0.492 Mabs 1.195 1.180 1.189 1.010 0.995 0.847 0.924 0.983 0.875 1.185 1.002 1.190 0.819 1.169 1.190 1.204 0.979 1.178 1.190 0.996 Phase annealing cycle: 8 Beta = 0.31317 Ralpha 0.065 0.070 0.064 0.095 0.104 0.147 0.113 0.092 0.140 0.061 0.108 0.067 0.162 0.067 0.065 0.065 0.097 0.063 0.066 0.092 Nqual -0.781-0.796-0.806-0.458-0.604-0.422-0.359-0.642-0.460-0.808-0.496-0.797-0.562-0.797-0.807-0.818-0.637-0.779-0.788-0.535 Mabs 1.192 1.188 1.187 1.000 0.985 0.864 0.963 1.000 0.896 1.186 1.004 1.196 0.836 1.187 1.180 1.192 0.995 1.181 1.184 1.020 Phase annealing cycle: 9 Beta = 0.34796 Ralpha 0.069 0.067 0.062 0.093 0.100 0.136 0.105 0.100 0.130 0.063 0.102 0.063 0.159 0.066 0.066 0.062 0.097 0.065 0.065 0.095 Nqual -0.795-0.783-0.797-0.486-0.627-0.365-0.456-0.617-0.475-0.802-0.595-0.796-0.561-0.809-0.787-0.810-0.599-0.773-0.790-0.522 Mabs 1.194 1.189 1.199 1.005 0.994 0.876 1.005 0.996 0.895 1.192 0.992 1.187 0.854 1.190 1.186 1.195 0.997 1.196 1.186 1.018 Phase annealing cycle: 10 Beta = 0.38663 Ralpha 0.065 0.067 0.067 0.106 0.102 0.131 0.078 0.100 0.125 0.063 0.105 0.065 0.157 0.068 0.063 0.063 0.095 0.067 0.066 0.098 Nqual -0.790-0.775-0.800-0.449-0.620-0.505-0.611-0.607-0.510-0.813-0.606-0.780-0.568-0.794-0.778-0.813-0.575-0.790-0.784-0.517 Mabs 1.196 1.185 1.197 1.015 0.992 0.904 1.114 0.999 0.899 1.182 0.988 1.183 0.873 1.190 1.186 1.197 1.005 1.189 1.179 1.007 Phase refinement cycle: 1 Ralpha 0.073 0.077 0.076 0.192 0.202 0.206 0.080 0.187 0.325 0.076 0.193 0.077 0.409 0.076 0.080 0.075 0.185 0.075 0.076 0.188 Nqual -0.872-0.854-0.860-0.426-0.579-0.527-0.838-0.590-0.135-0.866-0.609-0.862-0.511-0.849-0.860-0.855-0.566-0.862-0.860-0.527 Mabs 0.999 0.992 0.994 0.816 0.798 0.789 0.987 0.802 0.695 0.994 0.802 0.993 0.655 0.996 0.986 0.994 0.806 0.997 0.994 0.816 Phase refinement cycle: 2 Ralpha 0.075 0.076 0.078 0.124 0.117 0.088 0.079 0.113 0.143 0.078 0.114 0.077 0.162 0.081 0.075 0.077 0.115 0.077 0.079 0.127 Nqual -0.914-0.918-0.910-0.626-0.703-0.838-0.910-0.705-0.255-0.915-0.726-0.922-0.682-0.907-0.918-0.914-0.698-0.920-0.917-0.680 Mabs 1.239 1.246 1.240 1.087 1.071 1.221 1.240 1.064 0.955 1.241 1.068 1.241 0.912 1.246 1.247 1.243 1.067 1.240 1.244 1.075 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.074 -0.882 1.000 1.222 0.074 --- 810089. 0.068 -0.901 1.000 1.215 0.068 --- 1953293. 0.075 -0.878 1.000 1.227 0.075 --- 1377857. 0.122 -0.680 0.762 1.038 0.126 --+ 597829. 0.112 -0.677 0.762 1.042 0.117 --+ 891993. 0.071 -0.887 1.000 1.218 0.071 --- 265661. 0.070 -0.881 1.000 1.210 0.070 --- 1328305. 0.110 -0.688 0.709 1.035 0.114 -++ 350069. 0.152 -0.428 0.709 0.909 0.256 -++ 1750345. 0.069 -0.886 1.000 1.218 0.069 --- 363117. 0.110 -0.688 0.762 1.036 0.114 --+ 1815585. 0.070 -0.878 1.000 1.219 0.070 --- 689317. 0.151 -0.654 1.000 0.904 0.160 --- 1349433. 0.076 -0.887 1.000 1.228 0.076 --- 455709. 0.065 -0.893 1.000 1.219 0.065* --- 181393. 0.069 -0.883 1.000 1.219 0.069 --- 906965. 0.115 -0.681 0.762 1.030 0.120 --+ 340521. 0.073 -0.878 1.000 1.225 0.073 --- 1702605. 0.070 -0.892 1.000 1.221 0.070 --- 124417. 0.119 -0.689 0.762 1.035 0.122 --+ 622085. 0.069 -0.883 1.000 1.219 0.069 --- 1013273. 0.072 -0.887 1.000 1.224 0.072 --- 872061. 0.074 -0.885 1.000 1.224 0.074 --- 166001. 0.107 -0.706 0.762 1.034 0.109 --+ 830005. 0.070 -0.894 1.000 1.223 0.070 --- 2052873. 0.134 -0.619 0.762 0.979 0.151 --+ 1875757. 0.119 -0.710 0.709 1.009 0.120 -++ 990177. 0.129 -0.498 1.000 1.004 0.193 --- 756581. 0.072 -0.891 1.000 1.227 0.072 --- 1685753. 0.133 -0.443 1.000 1.008 0.227 --- 40157. 0.070 -0.878 1.000 1.222 0.070 --- 200785. 0.114 -0.686 0.762 1.029 0.118 --+ 1484681. 0.069 -0.889 1.000 1.224 0.069 --- 851005. 0.119 -0.695 0.762 1.038 0.122 --+ 1586817. 0.067 -0.881 1.000 1.213 0.067 --- 1921689. 0.115 -0.493 0.762 1.022 0.181 --+ 727901. 0.114 -0.709 0.762 1.034 0.115 --+ 854997. 0.070 -0.883 1.000 1.214 0.070 --- 1009445. 0.066 -0.893 1.000 1.213 0.066 --- 70301. 0.067 -0.898 1.000 1.219 0.067 --- 1217017. 0.070 -0.886 1.000 1.219 0.070 --- 984441. 0.069 -0.885 1.000 1.216 0.069 --- 1904881. 0.072 -0.881 1.000 1.225 0.072 --- 1013441. 0.073 -0.885 1.000 1.222 0.073 --- 469885. 0.069 -0.888 1.000 1.221 0.069 --- 1298669. 0.072 -0.897 1.000 1.220 0.072 --- 1757525. 0.072 -0.882 1.000 1.221 0.072 --- 1696517. 0.070 -0.888 1.000 1.221 0.070 --- 1874237. 0.109 -0.483 0.762 1.020 0.180 --+ 177441. 0.070 -0.883 1.000 1.212 0.070 --- 887205. 0.110 -0.664 0.762 1.042 0.118 --+ 1495753. 0.073 -0.885 1.000 1.225 0.073 --- 718581. 0.072 -0.889 1.000 1.221 0.072 --- 1125493. 0.071 -0.885 1.000 1.221 0.071 --- 1415041. 0.067 -0.893 1.000 1.222 0.067 --- 1391373. 0.071 -0.890 1.000 1.226 0.071 --- 1668805. 0.148 -0.411 -0.947 0.982 0.263 +-+ 971829. 0.069 -0.894 1.000 1.223 0.069 --- 1121869. 0.073 -0.875 1.000 1.220 0.073 --- 874349. 0.071 -0.883 1.000 1.220 0.071 --- 286329. 0.070 -0.883 1.000 1.226 0.070 --- 2053325. 0.070 -0.895 1.000 1.220 0.070 --- 296533. 0.068 -0.897 1.000 1.218 0.068 --- 1208605. 0.072 -0.883 1.000 1.220 0.072 --- 701985. 0.069 -0.897 1.000 1.217 0.069 --- 1132077. 0.072 -0.897 1.000 1.224 0.072 --- 1534273. 0.074 -0.874 1.000 1.225 0.074 --- 168869. 0.076 -0.878 1.000 1.226 0.076 --- 1330473. 0.074 -0.887 1.000 1.225 0.074 --- 1000441. 0.068 -0.900 1.000 1.218 0.068 --- 695237. 0.068 -0.895 1.000 1.218 0.068 --- 1262745. 0.069 -0.891 1.000 1.222 0.069 --- 522161. 0.072 -0.881 1.000 1.223 0.072 --- 1942353. 0.072 -0.880 1.000 1.223 0.072 --- 214973. 0.068 -0.890 1.000 1.218 0.068 --- 137105. 0.072 -0.868 1.000 1.223 0.072 --- 258413. 0.067 -0.896 1.000 1.216 0.067 --- 686473. 0.070 -0.882 1.000 1.219 0.070 --- 1250977. 0.069 -0.889 1.000 1.219 0.069 --- 2058549. 0.074 -0.886 1.000 1.226 0.074 --- 246745. 0.073 -0.884 1.000 1.224 0.073 --- 1349797. 0.068 -0.885 1.000 1.221 0.068 --- 727701. 0.071 -0.887 1.000 1.223 0.071 --- 1756857. 0.068 -0.880 1.000 1.219 0.068 --- 1482997. 0.070 -0.888 1.000 1.217 0.070 --- 1292929. 0.070 -0.893 1.000 1.218 0.070 --- 1832437. 0.071 -0.896 1.000 1.221 0.071 --- 1636105. 0.070 -0.884 1.000 1.212 0.070 --- 637929. 0.075 -0.883 1.000 1.223 0.075 --- 190493. 0.072 -0.889 1.000 1.220 0.072 --- 1475005. 0.070 -0.894 1.000 1.219 0.070 --- 123529. 0.071 -0.882 1.000 1.213 0.071 --- 1233725. 0.070 -0.888 1.000 1.217 0.070 --- 752857. 0.069 -0.880 1.000 1.217 0.069 --- 1225725. 0.069 -0.897 1.000 1.222 0.069 --- 1083569. 0.068 -0.892 1.000 1.219 0.068 --- 1013449. 0.071 -0.892 1.000 1.224 0.071 --- 1128017. 0.069 -0.886 1.000 1.219 0.069 --- 1106529. 0.072 -0.888 1.000 1.224 0.072 --- 571681. 0.073 -0.880 1.000 1.221 0.073 --- 305993. 0.070 -0.885 1.000 1.221 0.070 --- 1643025. 0.070 -0.879 1.000 1.226 0.070 --- 1826773. 0.071 -0.889 1.000 1.227 0.071 --- 1854209. 0.070 -0.884 1.000 1.214 0.070 --- 731289. 0.070 -0.881 1.000 1.218 0.070 --- 1338341. 0.072 -0.890 1.000 1.226 0.072 --- 1903325. 0.068 -0.880 1.000 1.218 0.068 --- 1709113. 0.068 -0.890 1.000 1.218 0.068 --- 404793. 0.073 -0.883 1.000 1.225 0.073 --- 1505009. 0.073 -0.874 1.000 1.226 0.073 --- 1233589. 0.073 -0.885 1.000 1.220 0.073 --- 1354417. 0.068 -0.897 1.000 1.216 0.068 --- 1031201. 0.070 -0.892 1.000 1.221 0.070 --- 170761. 0.070 -0.890 1.000 1.223 0.070 --- 13773. 0.071 -0.880 1.000 1.223 0.071 --- 1335249. 0.067 -0.894 1.000 1.214 0.067 --- 797529. 0.071 -0.897 1.000 1.221 0.071 --- 1569809. 0.070 -0.885 1.000 1.223 0.070 --- 674961. 0.070 -0.892 1.000 1.224 0.070 --- 1428857. 0.071 -0.890 1.000 1.221 0.071 --- 1048733. 0.069 -0.890 1.000 1.222 0.069 --- 1190989. 0.068 -0.888 1.000 1.214 0.068 --- 1049361. 0.070 -0.886 1.000 1.223 0.070 --- 1868025. 0.070 -0.890 1.000 1.220 0.070 --- 1826241. 0.069 -0.891 1.000 1.220 0.069 --- 1341781. 0.070 -0.893 1.000 1.224 0.070 --- 422185. 0.070 -0.882 1.000 1.217 0.070 --- 349205. 0.068 -0.894 1.000 1.216 0.068 --- 1340501. 0.073 -0.888 1.000 1.227 0.073 --- 411049. 0.067 -0.892 1.000 1.220 0.067 --- 2055245. 0.070 -0.877 1.000 1.218 0.070 --- 1049477. 0.073 -0.893 1.000 1.226 0.073 --- 1053081. 0.072 -0.877 1.000 1.223 0.072 --- 1071101. 0.097 -0.618 -0.762 1.069 0.115 ++- 1161201. 0.111 -0.693 0.762 1.032 0.114 --+ 446637. 0.069 -0.878 1.000 1.221 0.069 --- 136033. 0.070 -0.881 1.000 1.218 0.070 --- 680165. 0.068 -0.891 1.000 1.223 0.068 --- 1303673. 0.074 -0.889 1.000 1.222 0.074 --- 226909. 0.070 -0.885 1.000 1.219 0.070 --- 1134545. 0.074 -0.882 1.000 1.226 0.074 --- 1100649. 0.071 -0.894 1.000 1.229 0.071 --- 1308941. 0.067 -0.896 1.000 1.215 0.067 --- 1266245. 0.067 -0.893 1.000 1.212 0.067 --- 39769. 0.070 -0.888 1.000 1.219 0.070 --- 198845. 0.075 -0.869 1.000 1.197 0.075 --- 994225. 0.070 -0.896 1.000 1.213 0.070 --- 776821. 0.069 -0.884 1.000 1.218 0.069 --- 1756049. 0.070 -0.892 1.000 1.217 0.070 --- 1205885. 0.072 -0.885 1.000 1.227 0.072 --- 997577. 0.072 -0.887 1.000 1.229 0.072 --- 2053169. 0.069 -0.888 1.000 1.216 0.069 --- 1048129. 0.069 -0.892 1.000 1.215 0.069 --- 2034717. 0.069 -0.885 1.000 1.220 0.069 --- 1835121. 0.072 -0.886 1.000 1.223 0.072 --- 333785. 0.073 -0.885 1.000 1.225 0.073 --- 800557. 0.071 -0.874 1.000 1.217 0.071 --- 1037401. 0.072 -0.889 1.000 1.225 0.072 --- 793581. 0.069 -0.894 1.000 1.212 0.069 --- 1877237. 0.071 -0.901 1.000 1.220 0.071 --- 355657. 0.071 -0.873 1.000 1.218 0.071 --- 1139557. 0.072 -0.880 1.000 1.226 0.072 --- 769201. 0.074 -0.878 1.000 1.224 0.074 --- 1905633. 0.065 -0.900 1.000 1.217 0.065 --- 1288597. 0.071 -0.897 1.000 1.215 0.071 --- 21601. 0.071 -0.883 1.000 1.225 0.071 --- 602973. 0.071 -0.882 1.000 1.217 0.071 --- 1999989. 0.072 -0.875 1.000 1.228 0.072 --- 380585. 0.067 -0.895 1.000 1.215 0.067 --- 1576281. 0.070 -0.895 1.000 1.223 0.070 --- 1154117. 0.071 -0.893 1.000 1.221 0.071 --- 892565. 0.071 -0.884 1.000 1.222 0.071 --- 1097677. 0.070 -0.884 1.000 1.223 0.070 --- 1326009. 0.070 -0.894 1.000 1.219 0.070 --- 510457. 0.071 -0.879 1.000 1.220 0.071 --- 381709. 0.072 -0.879 1.000 1.225 0.072 --- 178513. 0.067 -0.893 1.000 1.218 0.067 --- 894745. 0.070 -0.876 1.000 1.217 0.070 --- 1253501. 0.073 -0.889 1.000 1.225 0.073 --- 1872789. 0.070 -0.891 1.000 1.218 0.070 --- 1676117. 0.071 -0.884 1.000 1.222 0.071 --- 765277. 0.071 -0.886 1.000 1.224 0.071 --- 1425845. 0.068 -0.896 1.000 1.216 0.068 --- 1977397. 0.069 -0.888 1.000 1.224 0.069 --- 1564337. 0.071 -0.886 1.000 1.223 0.071 --- 990865. 0.073 -0.889 1.000 1.223 0.073 --- 459065. 0.070 -0.888 1.000 1.216 0.070 --- 1530229. 0.068 -0.886 1.000 1.212 0.068 --- 1498377. 0.074 -0.880 1.000 1.227 0.074 --- 1089561. 0.073 -0.883 1.000 1.228 0.073 --- 766269. 0.070 -0.886 1.000 1.224 0.070 --- 2057037. 0.071 -0.888 1.000 1.218 0.071 --- 682381. 0.070 -0.882 1.000 1.220 0.070 --- 187989. 0.069 -0.885 1.000 1.217 0.069 --- 1917837. 0.069 -0.901 1.000 1.222 0.069 --- 1070329. 0.076 -0.868 1.000 1.227 0.076 --- 1768433. 0.073 -0.888 1.000 1.222 0.073 --- 339573. 0.072 -0.886 1.000 1.222 0.072 --- 808673. 0.070 -0.885 1.000 1.219 0.070 --- 739021. 0.070 -0.898 1.000 1.219 0.070 --- 176321. 0.069 -0.896 1.000 1.222 0.069 --- 2061289. 0.070 -0.886 1.000 1.214 0.070 --- 839125. 0.069 -0.889 1.000 1.219 0.069 --- 1830761. 0.068 -0.888 1.000 1.228 0.068 --- 503585. 0.069 -0.895 1.000 1.218 0.069 --- 1808581. 0.070 -0.892 1.000 1.220 0.070 --- 174825. 0.071 -0.893 1.000 1.224 0.071 --- 654297. 0.069 -0.894 1.000 1.218 0.069 --- 476273. 0.075 -0.876 1.000 1.224 0.075 --- 266317. 0.071 -0.878 1.000 1.220 0.071 --- 168353. 0.071 -0.876 1.000 1.225 0.071 --- 1104097. 0.070 -0.887 1.000 1.220 0.070 --- 1844077. 0.071 -0.874 1.000 1.226 0.071 --- 1697245. 0.068 -0.891 1.000 1.215 0.068 --- 398209. 0.070 -0.888 1.000 1.221 0.070 --- 525173. 0.074 -0.878 1.000 1.230 0.074 --- 528713. 0.072 -0.879 1.000 1.227 0.072 --- 742181. 0.068 -0.881 1.000 1.215 0.068 --- 65253. 0.071 -0.884 1.000 1.219 0.071 --- 2046537. 0.072 -0.889 1.000 1.224 0.072 --- 1286521. 0.070 -0.886 1.000 1.218 0.070 --- 1024757. 0.069 -0.885 1.000 1.222 0.069 --- 141149. 0.070 -0.887 1.000 1.214 0.070 --- 458897. 0.072 -0.885 1.000 1.228 0.072 --- 1438733. 0.072 -0.892 1.000 1.225 0.072 --- 707177. 0.067 -0.898 1.000 1.217 0.067 --- 1505269. 0.073 -0.880 1.000 1.222 0.073 --- 1003925. 0.071 -0.891 1.000 1.229 0.071 --- 2040541. 0.069 -0.892 1.000 1.220 0.069 --- 1238641. 0.072 -0.884 1.000 1.225 0.072 --- 90077. 0.070 -0.883 1.000 1.220 0.070 --- 1055585. 0.072 -0.883 1.000 1.219 0.072 --- 1475609. 0.072 -0.881 1.000 1.219 0.072 --- 1083621. 0.070 -0.885 1.000 1.229 0.070 --- 1605897. 0.072 -0.877 1.000 1.217 0.072 --- 1234889. 0.073 -0.878 1.000 1.216 0.073 --- 1422113. 0.068 -0.894 1.000 1.212 0.068 --- 332333. 0.071 -0.882 1.000 1.223 0.071 --- 2057033. 0.068 -0.891 1.000 1.220 0.068 --- 950901. 0.068 -0.898 1.000 1.224 0.068 --- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 218 0.080 - 0.100 0 0.100 - 0.120 12 0.120 - 0.140 7 0.140 - 0.160 2 0.160 - 0.180 4 0.180 - 0.200 5 0.200 - 0.220 1 0.220 - 0.240 2 0.240 - 0.260 2 0.260 - 0.280 2 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 1 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 455709. with CFOM = 0.0650 2.3 seconds CPU time Tangent expanded to 776 out of 776 E greater than 1.200 Highest memory used = 3231 / 4138 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 29 GRID -3.846 -1 -2 3.846 1 2 E-Fourier for 2008src0232 in P2(1) Maximum = 434.24, minimum = -91.69 highest memory used = 8891 / 25253 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height P1 0.3176 0.1888 0.8120 1.0000 434.2 P2 0.4913 0.2879 0.6333 1.0000 433.6 P3 0.2884 0.3416 0.8528 1.0000 392.2 Peak list optimization RE = 0.133 for 30 surviving atoms and 776 E-values Highest memory used = 1706 / 6984 0.0 seconds CPU time E-Fourier for 2008src0232 in P2(1) Maximum = 458.16, minimum = -90.59 highest memory used = 8915 / 25253 0.0 seconds CPU time Peak list optimization RE = 0.125 for 30 surviving atoms and 776 E-values Highest memory used = 1730 / 6984 0.0 seconds CPU time E-Fourier for 2008src0232 in P2(1) Maximum = 451.93, minimum = -68.04 highest memory used = 8915 / 25253 0.0 seconds CPU time Molecule 1 scale 0.636 inches = 1.616 cm per Angstrom 28 15 20 6 13 16 5 18 P3 40 37 36 10 8 35 P2 14 37 2 25 12 26 10 29 23 P2 P14 30 19 24 21 31 33 38 3 9 1 32 34 39 41 17 7 27 22 11 16 35 Atom Peak x y z SOF Height Distances and Angles P1 0. 0.3176 0.1888 0.8120 1.000 3.96 0 P2 2.755 0 P3 2.733 60.1 0 1 1.676 114.7 111.0 0 3 1.665 135.9 131.8 99.9 0 4 1.539 32.6 91.6 113.4 109.3 0 8 1.683 90.7 31.1 105.2 106.3 120.5 0 12 3.207 95.3 100.1 144.4 44.9 81.5 92.4 0 17 2.636 113.7 133.3 24.4 86.9 99.1 129.1 126.3 0 18 3.220 29.8 30.3 118.7 141.1 61.4 60.8 96.9 130.7 0 19 2.693 120.3 113.4 121.0 21.7 102.1 94.1 25.1 108.4 119.5 0 27 3.203 103.2 150.0 50.3 78.0 79.0 155.2 106.4 26.2 130.1 96.4 0 30 1.201 79.0 74.1 42.3 141.7 95.2 84.2 173.3 59.9 76.4 160.7 78.5 0 31 2.318 49.4 104.2 119.6 90.4 18.9 128.4 65.8 99.5 75.5 84.1 75.1 0 32 1.910 71.7 131.7 90.8 81.8 40.3 160.1 80.6 68.4 101.3 87.4 43.2 0 34 2.605 61.0 115.2 72.4 108.9 42.0 144.6 109.9 57.4 88.7 117.8 42.1 0 36 2.792 102.7 42.6 93.9 101.3 133.7 13.8 97.9 116.8 72.9 93.6 142.4 0 37 3.277 85.6 54.1 57.0 137.8 112.3 56.9 149.3 80.1 69.3 142.9 103.2 0 38 1.718 71.4 93.8 43.6 133.0 74.6 111.1 152.6 47.4 83.3 152.8 56.4 0 39 2.724 111.2 108.0 3.9 103.8 111.5 104.0 148.3 26.5 114.8 124.9 52.0 0 41 1.953 131.6 143.5 34.0 68.6 110.8 126.1 111.2 19.4 149.8 90.4 31.8 P2 0. 0.4913 0.2879 0.6333 1.000 2.45 0 P1 2.755 0 P3 2.747 59.6 0 2 1.592 108.6 112.2 0 4 1.678 29.6 88.2 106.6 0 8 3.245 31.2 28.6 116.9 59.6 0 10 1.674 135.9 135.1 101.0 110.8 142.1 0 18 1.602 91.3 32.0 107.8 118.9 60.1 110.0 0 21 2.522 109.5 139.4 29.5 93.2 132.4 81.7 136.0 0 23 3.103 130.5 161.7 52.2 104.9 160.0 52.1 136.0 29.7 0 25 2.635 126.5 161.9 83.1 96.9 151.8 27.3 135.8 57.9 30.9 0 30 2.787 25.0 57.6 86.2 46.5 37.1 157.2 87.8 95.5 123.4 136.3 0 31 2.156 54.7 108.5 112.2 26.6 81.3 84.3 133.8 88.4 88.0 72.3 73.0 0 32 2.817 40.1 99.6 96.6 12.8 71.1 105.8 131.0 80.7 92.5 87.8 51.6 0 34 2.725 56.8 110.9 68.1 39.6 86.1 109.0 140.7 54.6 74.3 83.3 53.4 0 35 2.848 93.5 73.3 39.2 110.9 85.0 129.2 72.2 68.3 89.8 120.2 68.9 0 38 2.741 36.4 74.5 72.2 45.8 55.1 146.9 102.8 77.7 105.4 121.1 18.1 0 40 2.021 112.9 65.4 61.2 139.1 89.9 109.8 47.3 88.7 96.6 118.0 92.7 5 37 2.596 99.9 99.6 144.9 88.3 98.1 44.0 91.1 121.1 93.7 63.4 124.7 P3 0. 0.2884 0.3416 0.8528 1.000 3.98 0 P1 2.733 0 P2 2.747 60.4 0 4 3.173 29.0 31.9 0 5 1.678 115.1 115.8 124.0 0 6 1.591 130.0 124.7 130.5 105.4 0 8 1.559 34.0 93.7 61.8 108.1 107.1 0 13 2.651 116.7 146.4 140.3 31.7 84.2 93.0 0 15 3.007 135.8 163.1 164.7 56.6 52.6 103.0 31.7 0 18 1.627 91.6 31.5 62.7 107.8 102.8 124.1 136.6 132.6 0 20 2.607 124.9 155.2 144.7 85.0 31.1 92.1 57.0 28.5 132.4 0 28 2.190 160.1 114.2 140.2 84.6 34.6 140.9 78.9 52.8 83.6 51.3 0 30 2.666 25.7 62.0 39.6 90.9 153.4 47.0 100.7 129.2 91.5 135.0 172.0 0 35 3.341 83.8 54.7 71.0 61.1 143.5 109.4 92.1 115.8 57.0 143.8 109.1 0 36 2.008 70.3 130.6 99.0 83.5 87.5 37.6 58.7 65.7 161.6 61.5 112.5 0 37 2.776 73.0 96.4 87.3 42.2 138.4 72.6 54.7 86.3 111.4 108.3 126.7 0 38 3.322 31.1 52.7 35.4 90.6 161.1 57.2 105.8 136.4 81.2 145.8 161.8 0 40 2.646 96.1 44.0 72.5 78.3 120.4 128.6 109.3 120.4 30.9 139.0 89.7 1 175. 0.0809 0.1523 0.7479 1.000 4.29 0 P1 1.676 0 17 1.307 123.7 0 30 1.129 45.7 139.0 0 38 1.262 69.9 98.1 42.2 0 39 1.058 169.8 61.8 124.2 101.5 0 41 1.094 87.0 49.6 130.5 118.5 102.3 2 171. 0.3415 0.2900 0.4874 1.000 2.08 0 P2 1.592 0 21 1.379 116.0 0 35 1.903 108.8 133.9 0 40 1.877 70.7 157.5 51.0 3 152. 0.4088 0.1190 0.9196 1.000 4.40 0 P1 1.665 0 19 1.302 130.0 4 150. 0.4702 0.2003 0.6990 1.000 2.99 0 P1 1.539 0 P2 1.678 117.8 0 P3 3.173 59.4 59.9 0 30 2.036 36.0 96.8 56.6 0 31 0.996 131.1 104.6 140.7 158.0 0 32 1.239 86.2 149.7 145.2 93.0 65.7 0 34 1.788 102.8 103.7 128.4 80.5 89.0 49.9 0 38 1.978 56.8 96.8 76.4 25.0 142.8 80.5 56.1 5 149. 0.0452 0.3789 0.8085 1.000 4.30 0 P3 1.678 0 13 1.507 112.6 0 37 1.902 101.5 93.4 6 145. 0.3970 0.3935 0.9772 1.000 4.26 0 P3 1.591 0 20 1.492 115.4 0 28 1.261 99.7 99.8 7 126. -0.1536 0.0596 0.6521 1.000 4.54 0 11 1.407 0 17 1.427 121.2 0 39 1.525 164.4 49.3 8 123. 0.2599 0.2613 0.9158 1.000 4.51 0 P1 1.683 0 P2 3.245 58.1 0 P3 1.559 114.9 57.6 0 30 1.966 37.4 58.7 97.6 0 36 1.225 147.1 147.8 91.6 124.4 9 123. 0.5528 0.0728 1.1263 1.000 5.17 0 19 1.317 0 24 1.390 122.1 10 123. 0.7315 0.3008 0.5785 1.000 1.56 0 P2 1.674 0 25 1.380 119.0 5 37 1.815 96.1 118.1 11 120. -0.1964 -0.0093 0.5802 1.000 4.40 0 7 1.407 0 16 1.375 121.5 12 120. 0.7589 0.1542 1.0029 1.000 3.89 0 P1 3.207 0 14 1.312 166.6 0 19 1.378 56.1 120.3 13 119. -0.0736 0.3922 0.9346 1.000 5.22 0 P3 2.651 0 5 1.507 35.8 0 15 1.580 86.7 108.8 14 118. 0.9198 0.1499 1.1025 1.000 4.00 0 12 1.312 0 26 1.497 117.4 15 117. 0.0691 0.4429 1.0446 1.000 5.33 0 P3 3.007 0 13 1.580 61.7 0 20 1.436 60.1 112.4 16 117. -0.0362 -0.0514 0.5321 1.000 3.83 0 11 1.375 0 22 1.389 118.5 4 35 1.934 119.4 120.0 17 117. 0.0589 0.0879 0.6803 1.000 4.11 0 P1 2.636 0 1 1.307 32.0 0 7 1.427 147.5 116.2 0 27 1.433 99.6 130.8 112.8 0 38 1.941 40.6 40.1 127.6 103.4 0 39 1.233 80.7 49.1 69.5 161.5 64.7 0 41 1.027 39.3 54.3 129.4 96.4 79.7 95.3 18 115. 0.4314 0.3591 0.7251 1.000 2.95 0 P1 3.220 0 P2 1.602 58.8 0 P3 1.627 58.1 116.5 0 40 1.504 110.4 81.1 115.3 19 112. 0.5694 0.1179 1.0182 1.000 4.50 0 P1 2.693 0 3 1.302 28.3 0 9 1.317 139.5 116.8 0 12 1.378 98.8 121.9 120.8 20 109. 0.2667 0.4067 1.0959 1.000 5.16 0 P3 2.607 0 6 1.492 33.5 0 15 1.436 91.4 110.0 21 106. 0.4021 0.2441 0.3821 1.000 1.48 0 P2 2.522 0 2 1.379 34.6 0 23 1.548 96.4 115.1 22 106. 0.1709 -0.0236 0.5525 1.000 3.37 0 16 1.389 0 27 1.333 120.2 23 103. 0.6213 0.2632 0.3328 1.000 0.65 0 P2 3.103 0 21 1.548 53.9 0 25 1.592 58.1 105.5 0 29 1.092 149.7 131.3 122.4 24 103. 0.7139 0.0666 1.2378 1.000 5.34 0 9 1.390 0 26 1.294 118.0 0 33 1.255 128.9 51.9 25 100. 0.7893 0.2565 0.4699 1.000 0.94 0 P2 2.635 0 10 1.380 33.8 0 23 1.592 91.1 111.6 26 98. 0.8927 0.1007 1.2269 1.000 4.78 0 14 1.497 0 24 1.294 120.9 0 33 1.117 131.1 62.3 27 89. 0.2120 0.0421 0.6191 1.000 3.49 0 P1 3.203 0 17 1.433 54.3 0 22 1.333 173.4 125.5 0 41 1.854 33.7 33.4 141.9 28 58. 0.3784 0.4574 0.9179 1.000 3.90 0 P3 2.190 0 6 1.261 45.7 29 57. 0.6634 0.2867 0.2338 1.000 0.00 0 23 1.092 30 52. 0.1607 0.2091 0.7385 1.000 3.94 0 P1 1.201 0 P2 2.787 76.0 0 P3 2.666 80.3 60.4 0 1 1.129 92.0 146.1 149.5 0 4 2.036 48.8 36.7 83.7 113.2 0 8 1.966 58.4 84.2 35.4 116.6 88.7 0 38 0.869 111.1 78.0 133.2 77.1 73.7 161.4 0 39 1.933 118.9 146.0 147.0 26.9 129.3 129.8 68.2 0 41 2.019 69.4 126.6 143.7 24.4 90.6 108.9 78.1 50.1 31 51. 0.6081 0.1754 0.6855 1.000 2.62 0 P1 2.318 0 P2 2.156 75.9 0 4 0.996 30.0 48.9 0 32 1.229 55.4 109.6 66.7 0 34 2.032 73.2 81.1 61.6 41.1 32 51. 0.4574 0.1309 0.6805 1.000 3.04 0 P1 1.910 0 P2 2.817 68.2 0 4 1.239 53.5 17.5 0 31 1.229 92.6 46.1 47.6 0 34 1.371 103.9 72.0 86.3 102.7 33 51. 0.8961 0.0378 1.2391 1.000 4.94 0 24 1.255 0 26 1.117 65.8 34 49. 0.3447 0.1474 0.5528 1.000 2.65 0 P1 2.605 0 P2 2.725 62.2 0 4 1.788 35.2 36.7 0 31 2.032 58.4 51.4 29.3 0 32 1.371 45.4 79.4 43.7 36.1 0 38 1.780 41.0 71.5 67.3 95.9 85.2 35 49. 0.0861 0.3428 0.5139 1.000 2.76 0 P2 2.848 0 P3 3.341 52.0 0 2 1.903 31.9 83.7 0 40 1.626 43.9 51.2 63.7 3 16 1.934 122.3 105.1 124.1 79.4 36 44. 0.1421 0.2862 0.9984 1.000 5.18 0 P1 2.792 0 P3 2.008 67.1 0 8 1.225 19.1 50.9 37 44. -0.1168 0.2911 0.7508 1.000 4.56 0 P1 3.277 0 P3 2.776 52.9 0 5 1.902 89.2 36.3 2 10 1.815 123.8 131.1 113.4 38 43. 0.1575 0.1905 0.6539 1.000 3.55 0 P1 1.718 0 P2 2.741 72.2 0 P3 3.322 55.2 52.8 0 1 1.262 66.4 138.2 96.4 0 4 1.978 48.6 37.4 68.2 110.2 0 17 1.941 92.0 148.7 137.5 41.8 112.3 0 30 0.869 40.7 84.0 35.8 60.7 81.3 101.8 0 34 1.780 96.3 70.5 121.1 119.3 56.5 85.0 136.0 0 39 1.801 101.4 168.6 115.8 35.1 143.3 38.3 85.1 120.2 0 41 2.027 62.2 128.5 110.5 28.3 92.1 29.9 77.1 91.2 51.5 39 43. -0.0716 0.1382 0.6968 1.000 4.43 0 P1 2.724 0 1 1.058 6.2 0 7 1.525 132.3 127.2 0 17 1.233 72.8 69.1 61.2 0 30 1.933 22.7 28.9 150.6 89.5 0 38 1.801 38.2 43.4 131.1 77.0 26.6 0 41 1.676 45.4 39.7 88.0 37.6 67.6 71.2 40 43. 0.3073 0.3802 0.5867 1.000 2.52 0 P2 2.021 0 P3 2.646 70.7 0 2 1.877 48.0 106.7 0 18 1.504 51.6 33.8 99.0 0 35 1.626 102.2 100.1 65.4 127.6 41 43. 0.1495 0.0966 0.7753 1.000 4.35 0 P1 1.953 0 1 1.094 59.0 0 17 1.027 121.3 76.0 0 27 1.854 114.5 112.9 50.2 0 30 2.019 35.1 25.2 91.2 110.8 0 38 2.027 51.1 33.2 70.4 86.7 24.8 0 39 1.676 97.0 38.1 47.1 96.3 62.3 57.3 Atom Code x y z Height Symmetry transformation P2 1 -0.5087 0.2879 0.6333 4.94 -1.0000+X 0.0000+Y 0.0000+Z 10 2 -0.2685 0.3008 0.5785 4.05 -1.0000+X 0.0000+Y 0.0000+Z 16 3 0.0362 0.4486 0.4679 2.48 0.0000-X 0.5000+Y 1.0000-Z 35 4 -0.0861 -0.1572 0.4861 3.90 0.0000-X -0.5000+Y 1.0000-Z 37 5 0.8832 0.2911 0.7508 2.07 1.0000+X 0.0000+Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0232 finished at 13:20:24 Total CPU time: 2.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++