+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2006src0567 started at 10:58:49 on 04 May 2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2006src0567 in Cc CELL 0.71073 14.8296 6.0926 15.4113 90.000 109.500 90.000 ZERR 4.00 0.0009 0.0003 0.0012 0.000 0.003 0.000 LATT -7 SYMM X, -Y, 0.5+Z SFAC C H N O P CL UNIT 16 32 12 8 12 16 V = 1312.56 At vol = 20.5 F(000) = 728.0 mu = 1.25 mm-1 Max single Patterson vector = 32.0 cell wt = 1459.38 rho = 1.846 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected -2.00 0.00 1.00 17.55 2.85 Observed but should be systematically absent -12.00 0.00 -3.00 115.21 27.12 Observed but should be systematically absent 2151 Reflections read, of which 105 rejected Maximum h, k, l and 2-Theta = 19. 7. 18. 55.00 1174 Unique reflections, of which 960 observed R(int) = 0.0460 R(sigma) = 0.0928 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) 4. 10. 26. 32. 51. 47. 50. 46. 81. 96. 119. 177. 177. N(measured) 4. 10. 26. 34. 51. 51. 52. 49. 86. 108. 144. 213. 255. N(theory) 5. 11. 28. 40. 58. 57. 54. 58. 91. 116. 164. 260. 404. 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 = 5760 / 5870 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 353 275 225 171 138 109 90 67 54 36 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.632 0.739 0.831 0.785 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2006src0567 in Cc 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 175 mtpr 40 mnqr 10 TREF np 256. nE 242 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -27 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 166 Reflections and 2034. unique TPR for phase annealing 166 Phases refined using 2044. unique TPR 166 Reflections and 2044. unique TPR for R(alpha) 0.1 seconds CPU time 217 Unique negative quartets found, 217 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2416 / 14443 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 0 1.216 1.00 Expected value of Sigma-1 = 1.000 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 3 1 2 2.578 random phase -3 1 2 1.684 random phase 0 2 1 1.720 random phase 1 1 6 1.821 random phase 1 1 1 1.641 random phase -1 1 4 1.269 random phase -7 1 6 1.519 random phase 0 2 3 1.215 random phase 1 1 4 1.291 random phase 5 1 2 1.265 random phase -5 3 1 1.207 random phase 0 4 0 1.216 0 sigma-1 = 1.000 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 183 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4485 / 54117 0.0 seconds CPU time STRUCTURE SOLUTION for 2006src0567 in Cc Phase annealing cycle: 1 Beta = 0.12387 Ralpha 0.077 0.066 0.074 0.070 0.062 0.065 0.066 0.073 0.068 0.069 0.059 0.078 0.072 0.065 0.053 0.073 0.056 0.074 0.050 0.064 Nqual 0.287-0.207 0.079-0.140-0.275-0.188 0.038-0.290-0.046-0.432-0.118 0.105-0.193-0.280-0.642 0.026-0.420-0.142-0.719-0.511 Mabs 1.212 1.196 1.209 1.191 1.152 1.112 1.197 1.095 1.190 1.183 1.215 1.234 1.168 1.167 1.142 1.183 1.163 1.125 1.167 1.197 Phase annealing cycle: 2 Beta = 0.13763 Ralpha 0.048 0.049 0.049 0.046 0.042 0.055 0.047 0.063 0.044 0.034 0.039 0.054 0.056 0.040 0.032 0.050 0.036 0.066 0.033 0.046 Nqual -0.378-0.617-0.589-0.558-0.412-0.653-0.617-0.577-0.517-0.777-0.783-0.621-0.568-0.754-0.722-0.372-0.747-0.596-0.777-0.737 Mabs 1.133 1.119 1.088 1.089 1.093 1.037 1.094 1.018 1.103 1.110 1.095 1.072 1.079 1.120 1.108 1.102 1.120 1.036 1.108 1.109 Phase annealing cycle: 3 Beta = 0.15292 Ralpha 0.041 0.039 0.050 0.044 0.047 0.057 0.048 0.060 0.039 0.034 0.039 0.050 0.041 0.035 0.031 0.040 0.035 0.057 0.032 0.040 Nqual -0.479-0.722-0.717-0.747-0.515-0.737-0.695-0.658-0.704-0.791-0.782-0.616-0.635-0.806-0.783-0.672-0.780-0.600-0.808-0.764 Mabs 1.111 1.114 1.042 1.088 1.074 1.050 1.086 1.041 1.115 1.119 1.111 1.076 1.097 1.105 1.111 1.099 1.123 1.049 1.101 1.106 Phase annealing cycle: 4 Beta = 0.16991 Ralpha 0.040 0.037 0.043 0.041 0.046 0.050 0.048 0.038 0.044 0.038 0.036 0.048 0.043 0.032 0.036 0.039 0.035 0.050 0.037 0.046 Nqual -0.596-0.795-0.703-0.765-0.573-0.772-0.686-0.669-0.760-0.790-0.792-0.568-0.661-0.800-0.795-0.720-0.773-0.704-0.807-0.794 Mabs 1.140 1.125 1.094 1.084 1.094 1.079 1.096 1.105 1.135 1.136 1.143 1.085 1.108 1.119 1.127 1.110 1.132 1.096 1.110 1.113 Phase annealing cycle: 5 Beta = 0.18879 Ralpha 0.042 0.037 0.048 0.045 0.042 0.034 0.049 0.034 0.039 0.040 0.034 0.044 0.040 0.033 0.037 0.042 0.035 0.045 0.035 0.040 Nqual -0.612-0.839-0.681-0.727-0.652-0.806-0.728-0.758-0.813-0.791-0.818-0.639-0.682-0.800-0.801-0.744-0.788-0.717-0.805-0.779 Mabs 1.143 1.141 1.071 1.101 1.111 1.128 1.074 1.132 1.130 1.141 1.143 1.107 1.117 1.130 1.135 1.077 1.132 1.083 1.113 1.120 Phase annealing cycle: 6 Beta = 0.20977 Ralpha 0.042 0.039 0.049 0.048 0.045 0.037 0.048 0.038 0.039 0.034 0.037 0.043 0.041 0.035 0.037 0.048 0.037 0.044 0.034 0.038 Nqual -0.629-0.804-0.658-0.761-0.610-0.792-0.712-0.782-0.805-0.794-0.780-0.648-0.708-0.809-0.794-0.710-0.800-0.666-0.810-0.817 Mabs 1.141 1.139 1.087 1.082 1.123 1.145 1.099 1.152 1.143 1.136 1.143 1.101 1.120 1.130 1.132 1.105 1.149 1.091 1.127 1.130 Phase annealing cycle: 7 Beta = 0.23308 Ralpha 0.044 0.036 0.053 0.047 0.044 0.040 0.046 0.040 0.039 0.040 0.041 0.044 0.045 0.033 0.033 0.046 0.038 0.042 0.034 0.038 Nqual -0.633-0.794-0.693-0.620-0.640-0.810-0.677-0.809-0.802-0.799-0.799-0.667-0.742-0.792-0.784-0.716-0.796-0.766-0.790-0.802 Mabs 1.134 1.133 1.085 1.125 1.127 1.155 1.099 1.154 1.136 1.148 1.155 1.101 1.103 1.136 1.145 1.118 1.150 1.092 1.143 1.134 Phase annealing cycle: 8 Beta = 0.25898 Ralpha 0.038 0.035 0.059 0.049 0.041 0.038 0.043 0.038 0.039 0.038 0.037 0.044 0.048 0.037 0.038 0.049 0.036 0.050 0.032 0.039 Nqual -0.755-0.828-0.744-0.706-0.762-0.795-0.671-0.798-0.808-0.810-0.800-0.699-0.733-0.799-0.772-0.739-0.792-0.750-0.794-0.784 Mabs 1.139 1.149 1.067 1.106 1.140 1.152 1.085 1.141 1.140 1.143 1.136 1.103 1.109 1.147 1.154 1.107 1.149 1.089 1.138 1.129 Phase annealing cycle: 9 Beta = 0.28775 Ralpha 0.041 0.035 0.058 0.047 0.038 0.034 0.046 0.039 0.037 0.037 0.039 0.042 0.046 0.035 0.035 0.044 0.036 0.046 0.036 0.042 Nqual -0.784-0.813-0.787-0.685-0.760-0.799-0.680-0.813-0.799-0.796-0.808-0.706-0.708-0.803-0.802-0.712-0.819-0.758-0.812-0.788 Mabs 1.147 1.148 1.086 1.114 1.129 1.137 1.100 1.129 1.138 1.148 1.143 1.086 1.112 1.158 1.149 1.112 1.162 1.092 1.151 1.146 Phase annealing cycle: 10 Beta = 0.31972 Ralpha 0.039 0.035 0.038 0.045 0.036 0.033 0.047 0.037 0.038 0.039 0.038 0.042 0.044 0.039 0.037 0.048 0.037 0.049 0.036 0.034 Nqual -0.791-0.800-0.813-0.685-0.814-0.798-0.646-0.800-0.802-0.759-0.795-0.710-0.724-0.803-0.807-0.700-0.785-0.757-0.800-0.789 Mabs 1.153 1.150 1.123 1.132 1.146 1.150 1.097 1.145 1.147 1.157 1.146 1.094 1.118 1.158 1.156 1.116 1.162 1.096 1.155 1.136 Phase refinement cycle: 1 Ralpha 0.037 0.032 0.035 0.049 0.037 0.034 0.048 0.035 0.037 0.036 0.039 0.047 0.044 0.033 0.036 0.047 0.033 0.045 0.036 0.041 Nqual -0.826-0.805-0.843-0.707-0.826-0.825-0.696-0.801-0.826-0.787-0.811-0.680-0.702-0.805-0.819-0.739-0.823-0.752-0.805-0.817 Mabs 1.159 1.153 1.148 1.137 1.151 1.161 1.112 1.154 1.161 1.153 1.165 1.100 1.118 1.148 1.157 1.122 1.146 1.104 1.158 1.140 Phase refinement cycle: 2 Ralpha 0.038 0.036 0.037 0.051 0.035 0.036 0.045 0.038 0.037 0.036 0.038 0.047 0.043 0.039 0.039 0.048 0.036 0.045 0.036 0.041 Nqual -0.845-0.814-0.839-0.673-0.806-0.819-0.719-0.815-0.823-0.791-0.803-0.706-0.729-0.812-0.795-0.731-0.804-0.769-0.829-0.824 Mabs 1.160 1.164 1.157 1.149 1.152 1.153 1.112 1.160 1.165 1.164 1.168 1.115 1.135 1.165 1.155 1.122 1.157 1.116 1.157 1.157 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.036 -0.831 1.000 1.158 0.036 + 810089. 0.037 -0.817 1.000 1.157 0.037 + 1953293. 0.035 -0.825 1.000 1.153 0.035 + 1377857. 0.052 -0.710 1.000 1.149 0.053 + 597829. 0.036 -0.807 1.000 1.160 0.036 + 891993. 0.037 -0.797 1.000 1.154 0.037 + 265661. 0.045 -0.737 1.000 1.119 0.045 + 1328305. 0.039 -0.814 1.000 1.159 0.039 + 350069. 0.040 -0.815 1.000 1.172 0.040 + 1750345. 0.036 -0.811 1.000 1.164 0.036 + 363117. 0.036 -0.822 1.000 1.169 0.036 + 1815585. 0.047 -0.740 1.000 1.115 0.047 + 689317. 0.046 -0.675 1.000 1.141 0.051 + 1349433. 0.039 -0.817 1.000 1.165 0.039 + 455709. 0.038 -0.814 1.000 1.165 0.038 + 181393. 0.049 -0.692 1.000 1.137 0.053 + 906965. 0.038 -0.796 1.000 1.174 0.038 + 340521. 0.048 -0.736 1.000 1.127 0.048 + 1702605. 0.039 -0.816 1.000 1.157 0.039 + 124417. 0.035 -0.830 1.000 1.155 0.035 + 622085. 0.045 -0.721 1.000 1.111 0.046 + 1013273. 0.035 -0.828 1.000 1.155 0.035 + 872061. 0.040 -0.641 1.000 1.149 0.052 + 166001. 0.048 -0.679 1.000 1.146 0.053 + 830005. 0.051 -0.661 1.000 1.135 0.059 + 2052873. 0.044 -0.625 1.000 1.124 0.059 + 1875757. 0.049 -0.618 1.000 1.144 0.066 + 990177. 0.036 -0.823 1.000 1.156 0.036 + 756581. 0.043 -0.538 1.000 1.141 0.088 + 1685753. 0.045 -0.701 1.000 1.125 0.048 + 40157. 0.038 -0.821 1.000 1.162 0.038 + 200785. 0.040 -0.832 1.000 1.161 0.040 + 1035749. 0.049 -0.666 1.000 1.139 0.056 + 2017025. 0.036 -0.821 1.000 1.161 0.036 + 984441. 0.043 -0.612 1.000 1.156 0.063 + 1009445. 0.047 -0.683 1.000 1.147 0.051 + 1890781. 0.038 -0.833 1.000 1.163 0.038 + 93977. 0.036 -0.828 1.000 1.159 0.036 + 1131949. 0.035 -0.851 1.000 1.156 0.035 + 1219837. 0.037 -0.820 1.000 1.162 0.037 + 80681. 0.045 -0.655 1.000 1.139 0.054 + 170201. 0.044 -0.670 1.000 1.142 0.050 + 403405. 0.045 -0.648 1.000 1.144 0.055 + 852921. 0.043 -0.641 1.000 1.134 0.055 + 1261365. 0.047 -0.639 1.000 1.147 0.060 + 1013441. 0.050 -0.524 1.000 1.165 0.101 + 1041549. 0.040 -0.805 1.000 1.163 0.040 + 1921125. 0.044 -0.833 1.000 1.157 0.044 + 946769. 0.036 -0.801 1.000 1.158 0.036 + 1387197. 0.037 -0.824 1.000 1.167 0.037 + 1447645. 0.047 -0.696 1.000 1.139 0.050 + 1001477. 0.040 -0.695 1.000 1.131 0.043 + 2052569. 0.036 -0.842 1.000 1.159 0.036 + 1499633. 0.036 -0.813 1.000 1.159 0.036 + 1482665. 0.041 -0.612 1.000 1.163 0.060 + 322597. 0.038 -0.842 1.000 1.168 0.038 + 1415041. 0.049 -0.695 1.000 1.147 0.052 + 600553. 0.043 -0.693 1.000 1.135 0.046 + 1839241. 0.035 -0.811 1.000 1.161 0.035 + 874349. 0.047 -0.696 1.000 1.148 0.050 + 1773469. 0.044 -0.707 1.000 1.129 0.046 + 718581. 0.048 -0.643 1.000 1.132 0.059 + 1940833. 0.038 -0.840 1.000 1.162 0.038 + 1968253. 0.040 -0.824 1.000 1.146 0.040 + 1132077. 0.037 -0.801 1.000 1.157 0.037 + 1308801. 0.046 -0.632 1.000 1.147 0.060 + 1330473. 0.049 -0.667 1.000 1.154 0.056 + 1927917. 0.038 -0.818 1.000 1.170 0.038 + 252549. 0.049 -0.367 1.000 1.161 0.196 + 1305297. 0.040 -0.610 1.000 1.134 0.060 + 1073433. 0.034 -0.815 1.000 1.162 0.034 + 1180021. 0.038 -0.813 1.000 1.161 0.038 + 634117. 0.037 -0.829 1.000 1.154 0.037 + 1914297. 0.038 -0.795 1.000 1.162 0.038 + 2060581. 0.038 -0.836 1.000 1.146 0.038 + 1720081. 0.048 -0.707 1.000 1.139 0.049 + 513653. 0.049 -0.678 1.000 1.138 0.054 + 1058985. 0.036 -0.806 1.000 1.163 0.036 + 2058549. 0.037 -0.796 1.000 1.162 0.037 + 522161. 0.039 -0.824 1.000 1.168 0.039 + 457529. 0.036 -0.824 1.000 1.163 0.036 + 1123529. 0.036 -0.834 1.000 1.162 0.036 + 1292929. 0.038 -0.819 1.000 1.161 0.038 + 295001. 0.047 -0.738 1.000 1.131 0.047 + 2068701. 0.043 -0.762 1.000 1.145 0.043 + 1228397. 0.038 -0.790 1.000 1.162 0.038 + 1415309. 0.046 -0.556 1.000 1.153 0.084 + 760785. 0.046 -0.656 1.000 1.128 0.055 + 1083569. 0.038 -0.840 1.000 1.166 0.038 + 1947681. 0.056 -0.659 1.000 1.141 0.065 + 773577. 0.038 -0.830 1.000 1.158 0.038 + 1730937. 0.043 -0.665 1.000 1.150 0.050 + 1252601. 0.037 -0.838 1.000 1.154 0.037 + 135421. 0.046 -0.562 1.000 1.161 0.081 + 1889069. 0.052 -0.696 1.000 1.134 0.055 + 1708153. 0.044 -0.711 1.000 1.133 0.046 + 1709113. 0.037 -0.798 1.000 1.153 0.037 + 731289. 0.036 -0.832 1.000 1.166 0.036 + 267477. 0.039 -0.836 1.000 1.153 0.039 + 380665. 0.048 -0.663 1.000 1.149 0.056 + 1731217. 0.037 -0.813 1.000 1.159 0.037 + 1358369. 0.045 -0.692 1.000 1.141 0.048 + 1013449. 0.046 -0.673 1.000 1.142 0.052 + 1046009. 0.038 -0.809 1.000 1.167 0.038 + 534001. 0.040 -0.817 1.000 1.158 0.040 + 1383297. 0.038 -0.793 1.000 1.155 0.038 + 1923669. 0.036 -0.796 1.000 1.154 0.036 + 1252721. 0.044 -0.687 1.000 1.128 0.048 + 156957. 0.038 -0.803 1.000 1.165 0.038 + 852005. 0.041 -0.825 1.000 1.168 0.041 + 1027993. 0.035 -0.817 1.000 1.166 0.035 + 916945. 0.046 -0.503 1.000 1.157 0.107 + 1635773. 0.048 -0.732 1.000 1.137 0.049 + 1760641. 0.038 -0.811 1.000 1.167 0.038 + 1633261. 0.034 -0.832 1.000 1.159 0.034* + 1332017. 0.047 -0.685 1.000 1.137 0.051 + 384789. 0.054 -0.641 1.000 1.132 0.066 + 1890493. 0.046 -0.656 1.000 1.132 0.055 + 1492977. 0.036 -0.842 1.000 1.162 0.036 + 1615833. 0.039 -0.830 1.000 1.166 0.039 + 1721625. 0.049 -0.655 1.000 1.141 0.058 + 1143929. 0.050 -0.689 1.000 1.150 0.054 + 323073. 0.044 -0.670 1.000 1.131 0.050 + 1496489. 0.039 -0.816 1.000 1.157 0.039 + 1341781. 0.049 -0.704 1.000 1.159 0.051 + 368629. 0.038 -0.842 1.000 1.159 0.038 + 733881. 0.054 -0.695 1.000 1.143 0.057 + 742597. 0.042 -0.645 1.000 1.151 0.053 + 1340501. 0.038 -0.577 1.000 1.145 0.068 + 411049. 0.036 -0.794 1.000 1.165 0.036 + 2055245. 0.050 -0.694 1.000 1.137 0.053 + 1887617. 0.050 -0.676 1.000 1.145 0.055 + 1049477. 0.045 -0.661 1.000 1.146 0.053 + 1053081. 0.036 -0.787 1.000 1.165 0.036 + 1071101. 0.047 -0.681 1.000 1.130 0.052 + 1161201. 0.048 -0.713 1.000 1.143 0.049 + 1611701. 0.045 -0.629 1.000 1.140 0.060 + 1767049. 0.037 -0.834 1.000 1.166 0.037 + 446637. 0.047 -0.664 1.000 1.125 0.055 + 136033. 0.040 -0.827 1.000 1.156 0.040 + 680165. 0.036 -0.823 1.000 1.142 0.036 + 226909. 0.049 -0.697 1.000 1.133 0.052 + 1134545. 0.047 -0.683 1.000 1.116 0.052 + 1478421. 0.036 -0.798 1.000 1.159 0.036 + 1100649. 0.045 -0.729 1.000 1.114 0.046 + 1308941. 0.047 -0.676 1.000 1.138 0.052 + 253249. 0.037 -0.804 1.000 1.168 0.037 + 1266245. 0.049 -0.686 1.000 1.116 0.053 + 39769. 0.037 -0.797 1.000 1.168 0.037 + 198845. 0.053 -0.714 1.000 1.116 0.054 + 994225. 0.041 -0.816 1.000 1.158 0.041 + 776821. 0.037 -0.818 1.000 1.161 0.037 + 1786953. 0.048 -0.620 1.000 1.133 0.065 + 546157. 0.036 -0.840 1.000 1.155 0.036 + 633633. 0.036 -0.814 1.000 1.164 0.036 + 1071013. 0.040 -0.832 1.000 1.167 0.040 + 1160761. 0.047 -0.615 1.000 1.145 0.065 + 1609501. 0.041 -0.817 1.000 1.164 0.041 + 1756049. 0.048 -0.669 1.000 1.124 0.055 + 66757. 0.038 -0.826 1.000 1.145 0.038 + 800557. 0.035 -0.832 1.000 1.146 0.035 + 1748853. 0.049 -0.705 1.000 1.109 0.051 + 1048129. 0.045 -0.594 1.000 1.135 0.069 + 502817. 0.036 -0.834 1.000 1.155 0.036 + 151529. 0.047 -0.641 1.000 1.140 0.059 + 1784977. 0.040 -0.573 1.000 1.156 0.071 + 1870753. 0.037 -0.832 1.000 1.162 0.037 + 2084665. 0.038 -0.805 1.000 1.161 0.038 + 786997. 0.039 -0.826 1.000 1.167 0.039 + 793581. 0.037 -0.831 1.000 1.156 0.037 + 1288597. 0.044 -0.698 1.000 1.141 0.047 + 1971305. 0.039 -0.837 1.000 1.154 0.039 + 1139557. 0.039 -0.833 1.000 1.164 0.039 + 631481. 0.048 -0.695 1.000 1.122 0.051 + 391669. 0.050 -0.667 1.000 1.123 0.056 + 1589949. 0.048 -0.728 1.000 1.131 0.048 + 830865. 0.047 -0.669 1.000 1.145 0.054 + 1336625. 0.038 -0.820 1.000 1.165 0.038 + 1902925. 0.032 -0.826 1.000 1.149 0.032* + 178513. 0.036 -0.835 1.000 1.159 0.036 + 1373193. 0.036 -0.816 1.000 1.153 0.036 + 421569. 0.035 -0.827 1.000 1.158 0.035 + 338589. 0.041 -0.845 1.000 1.155 0.041 + 166173. 0.035 -0.825 1.000 1.157 0.035 + 21601. 0.039 -0.817 1.000 1.163 0.039 + 602973. 0.035 -0.831 1.000 1.149 0.035 + 686357. 0.049 -0.729 1.000 1.142 0.049 + 279421. 0.039 -0.818 1.000 1.169 0.039 + 1334633. 0.037 -0.831 1.000 1.159 0.037 + 459065. 0.046 -0.662 1.000 1.144 0.054 + 760021. 0.049 -0.696 1.000 1.144 0.052 + 767469. 0.040 -0.832 1.000 1.163 0.040 + 2091693. 0.038 -0.798 1.000 1.162 0.038 + 2043877. 0.046 -0.711 1.000 1.145 0.047 + 1257865. 0.045 -0.603 1.000 1.149 0.066 + 1315325. 0.040 -0.835 1.000 1.150 0.040 + 1564337. 0.038 -0.815 1.000 1.163 0.038 + 1530229. 0.041 -0.794 1.000 1.156 0.041 + 1729233. 0.042 -0.664 1.000 1.147 0.049 + 469745. 0.044 -0.633 1.000 1.149 0.058 + 1740193. 0.038 -0.824 1.000 1.152 0.038 + 1734193. 0.035 -0.824 1.000 1.167 0.035 + 506989. 0.038 -0.849 1.000 1.151 0.038 + 263065. 0.035 -0.801 1.000 1.161 0.035 + 282309. 0.050 -0.687 1.000 1.139 0.054 + 97469. 0.036 -0.846 1.000 1.144 0.036 + 366469. 0.037 -0.802 1.000 1.160 0.037 + 1205013. 0.041 -0.684 1.000 1.132 0.045 + 174825. 0.045 -0.648 1.000 1.147 0.056 + 1277785. 0.034 -0.839 1.000 1.161 0.034 + 170633. 0.048 -0.646 1.000 1.128 0.059 + 1338809. 0.036 -0.815 1.000 1.167 0.036 + 2030973. 0.040 -0.782 1.000 1.168 0.040 + 102937. 0.046 -0.672 1.000 1.148 0.052 + 503585. 0.036 -0.840 1.000 1.158 0.036 + 1597953. 0.046 -0.669 1.000 1.145 0.053 + 116233. 0.035 -0.813 1.000 1.161 0.035 + 1670549. 0.050 -0.727 1.000 1.123 0.051 + 986665. 0.043 -0.626 1.000 1.150 0.059 + 1917837. 0.049 -0.652 1.000 1.144 0.059 + 1549301. 0.043 -0.574 1.000 1.161 0.074 + 339449. 0.046 -0.714 1.000 1.133 0.047 + 2084081. 0.050 -0.683 1.000 1.136 0.054 + 1811265. 0.040 -0.804 1.000 1.167 0.040 + 137741. 0.034 -0.831 1.000 1.156 0.034 + 525173. 0.039 -0.841 1.000 1.160 0.039 + 688705. 0.045 -0.561 1.000 1.146 0.081 + 451269. 0.038 -0.817 1.000 1.140 0.038 + 1631325. 0.038 -0.815 1.000 1.163 0.038 + 1096165. 0.038 -0.823 1.000 1.154 0.038 + 1083453. 0.033 -0.798 1.000 1.150 0.033 + 634913. 0.036 -0.819 1.000 1.166 0.036 + 398209. 0.039 -0.837 1.000 1.161 0.039 + 97617. 0.038 -0.828 1.000 1.165 0.038 + 1326181. 0.046 -0.610 1.000 1.144 0.066 + 1924701. 0.050 -0.632 1.000 1.112 0.064 + 824225. 0.036 -0.808 1.000 1.166 0.036 + 457245. 0.050 -0.662 1.000 1.138 0.058 + 1603357. 0.050 -0.687 1.000 1.137 0.054 + 1320665. 0.049 -0.696 1.000 1.131 0.052 + 565453. 0.037 -0.784 1.000 1.159 0.037 + 1695737. 0.039 -0.805 1.000 1.160 0.039 + 1756621. 0.037 -0.802 1.000 1.158 0.037 + 1270029. 0.048 -0.599 1.000 1.157 0.070 + 53689. 0.034 -0.807 1.000 1.155 0.034 + 773865. 0.038 -0.815 1.000 1.165 0.038 + 950901. 0.040 -0.630 1.000 1.158 0.054 + 2040541. 0.035 -0.816 1.000 1.156 0.035 + 343989. 0.046 -0.689 1.000 1.139 0.050 + 164845. 0.048 -0.678 1.000 1.127 0.053 + 1758657. 0.037 -0.822 1.000 1.161 0.037 + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 122 0.040 - 0.060 107 0.060 - 0.080 15 0.080 - 0.100 7 0.100 - 0.120 2 0.120 - 0.140 0 0.140 - 0.160 2 0.160 - 0.180 0 0.180 - 0.200 1 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 1902925. with CFOM = 0.0324 2.8 seconds CPU time Tangent expanded to 353 out of 353 E greater than 1.200 Highest memory used = 1548 / 2026 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 31 GRID -3.571 -1 -1 3.571 1 1 E-Fourier for 2006src0567 in Cc Maximum = 407.02, minimum = -96.03 highest memory used = 8788 / 16444 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.1601 0.9687 0.0405 1.0000 407.0 CL2 0.4546 0.9343 0.0562 1.0000 388.7 CL3 0.0899 0.4257 0.3428 1.0000 375.0 CL4 0.2519 0.4314 0.0935 1.0000 352.1 P5 0.0179 0.9657 0.2691 1.0000 340.8 P6 0.0497 0.2516 0.2235 1.0000 327.2 P7 0.1384 0.2601 0.0954 1.0000 311.0 Peak list optimization RE = 0.178 for 17 surviving atoms and 353 E-values Highest memory used = 1603 / 3177 0.1 seconds CPU time E-Fourier for 2006src0567 in Cc Maximum = 417.30, minimum = -93.34 highest memory used = 8844 / 16444 0.0 seconds CPU time Peak list optimization RE = 0.160 for 21 surviving atoms and 353 E-values Highest memory used = 1659 / 3177 0.0 seconds CPU time E-Fourier for 2006src0567 in Cc Maximum = 430.24, minimum = -81.67 highest memory used = 8844 / 16444 0.0 seconds CPU time Molecule 1 scale 0.650 inches = 1.652 cm per Angstrom CL4 18 25 P5 22 13 CL1 15 19 27 16 17 25 14 12 CL4 P7 5 P5 15 24 P6 10 CL3 2716 21 17 18 26 CL3 CL4 23 1 CL2 19 7 22 6 CL1 11 20 2 9 10 3 4 25 8 P5 15 19 27 16 CL4 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.1601 0.9687 0.0405 1.000 3.28 0 P7 2.038 0 13 1.312 76.5 0 19 2.560 71.5 134.1 0 22 1.203 105.9 38.5 171.7 0 27 2.872 59.4 110.8 23.4 148.6 15 18 3.087 112.8 43.9 171.2 6.9 151.9 CL2 0. -0.0454 1.4343 0.0562 1.000 3.70 0 P6 2.730 0 P7 2.796 58.8 0 1 1.476 29.1 87.9 0 2 1.652 122.9 120.4 110.5 0 3 2.456 150.5 121.1 136.4 28.2 0 4 3.010 167.4 133.7 138.4 52.6 28.5 0 5 3.226 31.4 27.8 60.4 123.7 139.1 160.7 0 6 2.571 154.2 118.7 141.0 81.6 55.0 29.5 143.3 0 7 1.509 118.6 123.7 104.0 106.5 86.9 58.4 129.8 38.2 0 10 1.701 91.0 32.2 120.1 104.3 93.3 101.5 59.8 90.2 110.8 0 11 2.482 45.4 103.4 17.9 94.5 118.9 122.0 75.6 133.4 102.1 135.0 0 15 3.193 139.7 136.0 118.9 21.3 18.6 32.8 144.9 62.3 85.3 111.2 101.1 0 16 2.704 86.7 95.6 82.8 141.2 121.2 92.8 94.8 67.6 35.2 99.1 90.4 0 18 2.483 61.3 45.9 80.6 80.6 96.7 124.3 43.9 138.4 169.0 58.7 85.4 0 25 2.361 97.2 119.1 82.7 27.9 55.5 75.5 108.2 104.7 117.0 118.9 67.3 0 26 1.238 118.6 69.6 139.0 110.5 84.2 72.4 94.5 49.3 65.9 45.6 154.3 CL3 0. 0.0899 1.4257 0.3428 1.000 3.51 0 P6 2.032 0 21 2.228 49.1 0 23 1.845 71.3 26.6 0 24 1.096 30.6 69.0 95.2 6 P5 3.528 103.3 120.6 105.4 115.9 8 10 3.200 151.4 104.7 80.5 164.9 79.2 17 19 2.838 148.2 160.0 140.4 122.2 71.6 60.1 CL4 0. 0.2519 1.4314 0.0935 1.000 1.59 0 P7 1.989 0 12 1.204 54.1 0 17 1.371 108.0 56.3 0 19 2.131 82.6 127.3 130.9 0 27 1.204 102.5 132.9 110.8 24.1 9 14 3.142 81.1 27.5 35.4 149.3 140.8 11 15 2.748 126.4 144.8 100.6 45.3 23.9 135.8 13 16 2.481 149.5 149.9 93.9 66.9 48.5 126.5 25.0 18 22 2.903 88.1 95.7 115.1 113.1 126.6 92.2 119.2 102.0 20 25 2.808 130.0 103.5 55.1 81.0 57.5 89.9 46.0 48.8 141.6 P5 0. 0.0179 0.9657 0.2691 1.000 4.99 0 P6 1.993 0 21 1.302 61.2 0 23 2.293 63.4 6.4 14 17 2.785 106.0 84.0 89.0 19 25 2.578 96.8 123.8 130.2 51.0 P6 0. 0.0497 1.2516 0.2235 1.000 3.91 0 CL2 2.730 0 CL3 2.032 123.0 0 P5 1.993 125.5 99.8 0 P7 2.714 61.8 125.6 120.1 0 1 1.609 26.5 109.0 113.7 88.3 0 5 1.679 90.9 106.0 109.4 29.7 117.2 0 10 3.242 31.6 130.8 129.3 30.2 58.1 59.4 0 11 2.025 60.8 79.2 101.9 121.5 35.3 146.6 91.8 0 12 3.327 82.4 98.1 126.4 28.7 107.2 17.2 53.2 131.1 0 18 2.664 54.8 89.9 165.3 45.4 72.8 56.9 41.5 90.7 40.4 0 21 1.780 121.9 71.2 39.9 159.6 97.1 143.5 149.4 69.8 155.6 154.8 0 23 2.266 116.8 50.5 64.8 175.0 90.4 150.2 148.1 56.3 148.3 129.6 25.5 0 24 1.224 133.3 27.2 100.4 104.7 130.6 80.4 122.6 105.5 76.0 83.2 86.7 P7 0. 0.1384 1.2601 0.0954 1.000 2.87 0 CL1 2.038 0 CL2 2.796 121.2 0 CL4 1.989 101.5 124.5 0 P6 2.714 117.9 59.4 129.7 0 1 3.114 124.6 28.3 133.8 31.1 0 5 1.505 108.3 92.2 107.2 33.5 64.2 0 10 1.632 107.9 33.7 103.8 93.1 62.0 125.6 0 12 1.612 109.6 129.2 37.2 97.2 116.7 70.1 130.2 0 13 2.151 36.4 123.3 112.2 87.2 107.5 71.9 132.5 96.7 0 18 2.078 175.9 59.1 75.9 66.0 57.9 75.6 70.1 70.3 147.5 0 24 3.248 125.5 74.5 109.4 21.4 47.8 20.0 106.8 75.9 89.7 58.6 0 26 2.634 100.0 26.1 122.8 81.6 51.7 115.1 19.1 146.7 116.4 79.1 99.4 1 133. -0.0406 1.3704 0.1500 1.000 4.09 0 CL2 1.476 0 P6 1.609 124.4 0 P7 3.114 63.8 60.6 0 11 1.170 139.2 92.1 147.3 2 132. -0.0636 1.7013 0.0411 1.000 3.13 0 CL2 1.652 0 3 1.270 113.8 0 15 1.760 138.7 41.5 0 25 1.186 111.5 132.3 92.9 3 119. -0.0966 1.7584 -0.0429 1.000 3.00 0 CL2 2.456 0 2 1.270 38.0 0 4 1.449 97.5 123.5 0 15 1.167 119.2 92.4 83.9 4 117. -0.1818 1.6636 -0.1085 1.000 3.69 0 CL2 3.010 0 3 1.449 54.0 0 6 1.482 58.6 105.0 0 8 1.483 151.4 113.1 110.0 0 9 1.186 114.7 139.7 57.0 55.8 0 15 1.762 79.3 41.2 137.9 107.6 163.4 0 20 1.926 108.3 125.7 54.7 55.3 14.0 156.7 5 111. 0.1487 1.2226 0.1948 1.000 3.16 0 CL2 3.226 0 P6 1.679 57.8 0 P7 1.505 60.0 116.9 0 12 1.793 102.4 146.7 57.7 0 24 1.904 87.6 39.3 144.3 123.3 6 108. -0.1599 1.4269 -0.1111 1.000 4.11 0 CL2 2.571 0 4 1.482 91.9 0 7 1.669 34.0 108.8 0 9 1.298 140.5 50.0 153.2 0 20 1.613 150.3 76.8 174.0 30.6 0 26 1.998 28.0 111.4 47.6 147.1 133.1 7 108. -0.1349 1.3232 -0.0054 1.000 4.48 0 CL2 1.509 0 6 1.669 107.8 0 16 1.709 114.2 120.8 0 26 1.511 48.4 77.7 100.9 8 102. -0.2059 1.7596 -0.2020 1.000 3.37 0 4 1.483 0 9 1.276 50.2 0 20 1.631 76.2 30.0 9 93. -0.2048 1.5593 -0.1774 1.000 3.93 0 4 1.186 0 6 1.298 73.1 0 8 1.276 74.0 141.3 0 20 0.826 145.8 96.3 99.6 10 92. 0.0487 1.3834 0.0195 1.000 3.02 0 CL2 1.701 0 P6 3.242 57.3 0 P7 1.632 114.1 56.7 0 26 1.215 46.6 91.7 134.9 11 91. -0.0704 1.4285 0.2076 1.000 4.33 0 CL2 2.482 0 P6 2.025 73.8 0 1 1.170 22.9 52.6 0 23 2.036 140.9 67.8 118.3 12 91. 0.2394 1.3565 0.1609 1.000 2.06 0 CL4 1.204 0 P6 3.327 135.4 0 P7 1.612 88.7 54.0 0 5 1.793 140.4 16.1 52.1 0 17 1.225 68.7 154.4 150.1 149.3 13 86. 0.1716 0.9192 0.1264 1.000 3.56 0 CL1 1.312 0 P7 2.151 67.1 0 22 0.836 63.6 116.7 15 78. -0.1506 1.8812 -0.0288 1.000 3.14 0 CL2 3.193 0 2 1.760 20.0 0 3 1.167 42.2 46.1 0 4 1.762 67.9 85.8 54.9 12 16 1.162 123.3 104.9 130.7 168.6 16 19 1.962 94.9 109.8 119.4 71.9 107.2 21 27 1.718 90.6 95.4 131.0 102.6 80.5 35.4 16 77. -0.1378 1.0463 0.0113 1.000 5.24 0 CL2 2.704 0 7 1.709 30.6 10 15 1.162 150.6 141.5 22 27 1.909 146.8 134.4 62.6 17 77. 0.3241 1.3956 0.1752 1.000 1.36 0 CL4 1.371 0 12 1.225 54.9 18 77. 0.1179 1.5683 0.1435 1.000 2.39 0 CL2 2.483 0 P6 2.664 63.9 0 P7 2.078 75.0 68.5 18 22 1.898 108.6 167.0 121.2 19 76. 0.2213 1.2781 -0.0375 1.000 1.83 0 CL1 2.560 0 CL4 2.131 82.8 0 27 1.144 93.8 25.5 11 15 1.962 133.7 84.2 60.6 20 75. -0.1867 1.5011 -0.2172 1.000 3.83 0 4 1.926 0 6 1.613 48.5 0 8 1.631 48.4 96.9 0 9 0.826 20.3 53.1 50.5 21 72. -0.0118 1.1462 0.2960 1.000 4.84 0 CL3 2.228 0 P5 1.302 119.0 0 P6 1.780 59.7 78.9 0 23 1.010 55.0 165.2 105.3 22 72. 0.1413 0.8283 0.0866 1.000 3.90 0 CL1 1.203 0 13 0.836 77.8 15 18 1.898 168.7 110.5 23 70. -0.0216 1.2765 0.3323 1.000 4.69 0 CL3 1.845 0 P5 2.293 95.5 0 P6 2.266 58.2 51.8 0 11 2.036 83.4 92.0 55.8 0 21 1.010 98.3 8.3 49.3 84.6 24 69. 0.1093 1.3219 0.2937 1.000 3.49 0 CL3 1.096 0 P6 1.224 122.2 0 P7 3.248 149.9 53.9 0 5 1.904 163.3 60.3 15.7 25 69. -0.0630 1.7893 0.1099 1.000 3.10 0 CL2 2.361 0 2 1.186 40.6 26 68. -0.0367 1.3491 -0.0135 1.000 3.66 0 CL2 1.238 0 P7 2.634 84.3 0 6 1.998 102.7 171.0 0 7 1.511 65.8 134.3 54.7 0 10 1.215 87.8 26.0 146.9 152.0 27 62. 0.2706 1.3491 0.0305 1.000 1.48 0 CL1 2.872 0 CL4 1.204 90.2 0 19 1.144 62.8 130.4 11 15 1.718 128.4 139.6 84.0 13 16 1.909 164.6 103.3 111.4 36.9 Atom Code x y z Height Symmetry transformation CL1 1 0.1601 1.9687 0.0405 0.79 0.0000+X 1.0000+Y 0.0000+Z CL3 2 0.0899 1.5743 -0.1572 1.75 0.0000+X 3.0000-Y -0.5000+Z CL4 3 0.2519 0.4314 0.0935 4.08 0.0000+X -1.0000+Y 0.0000+Z CL4 4 -0.2481 1.9314 0.0935 4.08 -0.5000+X 0.5000+Y 0.0000+Z CL4 5 -0.2481 0.9314 0.0935 6.58 -0.5000+X -0.5000+Y 0.0000+Z P5 6 0.0179 1.9657 0.2691 2.50 0.0000+X 1.0000+Y 0.0000+Z P5 7 0.5179 1.4657 0.2691 0.00 0.5000+X 0.5000+Y 0.0000+Z 10 8 0.0487 1.6166 0.5195 3.83 0.0000+X 3.0000-Y 0.5000+Z 14 9 0.3018 1.3888 0.3076 1.92 0.0000+X 1.0000+Y 0.0000+Z 15 10 -0.1506 0.8812 -0.0288 5.63 0.0000+X -1.0000+Y 0.0000+Z 15 11 0.3494 1.3812 -0.0288 0.64 0.5000+X -0.5000+Y 0.0000+Z 16 12 -0.1378 2.0463 0.0113 2.74 0.0000+X 1.0000+Y 0.0000+Z 16 13 0.3622 1.5463 0.0113 0.25 0.5000+X 0.5000+Y 0.0000+Z 17 14 -0.1759 0.8956 0.1752 6.36 -0.5000+X -0.5000+Y 0.0000+Z 18 15 0.1179 0.5683 0.1435 4.88 0.0000+X -1.0000+Y 0.0000+Z 19 16 -0.2787 1.7781 -0.0375 4.33 -0.5000+X 0.5000+Y 0.0000+Z 19 17 0.2213 1.7219 0.4625 2.12 0.0000+X 3.0000-Y 0.5000+Z 22 18 0.1413 1.8283 0.0866 1.41 0.0000+X 1.0000+Y 0.0000+Z 25 19 -0.0630 0.7893 0.1099 5.59 0.0000+X -1.0000+Y 0.0000+Z 25 20 0.4370 1.2893 0.1099 0.60 0.5000+X -0.5000+Y 0.0000+Z 27 21 -0.2294 1.8491 0.0305 3.97 -0.5000+X 0.5000+Y 0.0000+Z 27 22 -0.2294 0.8491 0.0305 6.47 -0.5000+X -0.5000+Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 14 78. 0.3018 0.3888 0.3076 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2006src0567 finished at 10:58:53 Total CPU time: 3.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++