+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2006src0699 started at 11:07:00 on 05 Jun 2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2006src0699 in Pna2(1) CELL 0.71073 23.2125 9.1684 7.6006 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0002 0.0002 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O P CL UNIT 36 40 12 8 12 16 V = 1617.57 At vol = 19.3 F(000) = 856.0 mu = 1.03 mm-1 Max single Patterson vector = 29.6 cell wt = 1707.64 rho = 1.753 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 -1 0 0 0 -1 1 0 0 h k l F*F Sigma Why Rejected 0.00 0.00 -7.00 35.81 8.35 Observed but should be systematically absent 5.00 0.00 0.00 4.66 0.87 Observed but should be systematically absent 5.00 0.00 0.00 3.77 0.91 Observed but should be systematically absent 5.00 0.00 1.00 2.17 0.44 Observed but should be systematically absent -23.00 0.00 0.00 14.98 3.44 Observed but should be systematically absent 0.00 -3.00 0.00 13.08 1.63 Observed but should be systematically absent 0.00 -3.00 0.00 14.08 0.82 Observed but should be systematically absent 0.00 -7.00 0.00 51.53 10.71 Observed but should be systematically absent 16235 Reflections read, of which 777 rejected Maximum h, k, l and 2-Theta = 31. 11. 10. 56.87 2134 Unique reflections, of which 1987 observed R(int) = 0.0475 R(sigma) = 0.0343 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) 9. 17. 37. 58. 80. 79. 72. 77. 117. 155. 217. 323. 480. N(measured) 9. 17. 37. 58. 80. 79. 72. 77. 117. 158. 222. 335. 523. N(theory) 9. 18. 38. 58. 80. 79. 72. 77. 117. 158. 222. 335. 523. 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 = 4380 / 10670 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 623 515 432 350 280 229 198 165 124 97 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.721 0.848 1.017 0.782 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2006src0699 in Pna2(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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 130 mtpr 40 mnqr 10 TREF np 256. nE 201 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -33 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 130 Reflections and 1698. unique TPR for phase annealing 201 Phases refined using 4860. unique TPR 224 Reflections and 5477. unique TPR for R(alpha) 0.1 seconds CPU time 943 Unique negative quartets found, 943 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 4154 / 21049 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 6 0 3.476 0.00 8 2 0 2.350 0.21 22 0 0 2.361 0.00 4 4 0 2.267 0.01 8 4 0 2.254 0.73 4 2 0 1.923 0.89 16 4 0 2.370 1.00 16 2 0 2.008 0.14 10 0 0 1.402 1.00 20 0 0 1.608 0.00 14 0 0 1.477 0.00 10 6 0 1.639 0.56 14 6 0 1.913 0.33 2 8 0 1.649 0.28 8 8 0 1.301 0.49 0 8 0 1.583 1.00 16 6 0 1.300 0.62 Expected value of Sigma-1 = 0.978 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 6 0 3.476 180 sigma-1 = 0.000 2 2 1 2.720 random phase 4 1 1 2.602 random phase 4 3 3 2.638 random phase 4 3 1 2.574 random phase 10 3 0 2.716 0 or 180 at random 22 0 0 2.361 180 sigma-1 = 0.000 4 4 0 2.267 180 sigma-1 = 0.010 4 2 0 1.923 0 sigma-1 = 0.891 16 4 0 2.370 0 sigma-1 = 0.995 10 4 1 2.119 random phase 16 2 0 2.008 180 sigma-1 = 0.136 8 3 4 2.199 random phase 4 2 2 1.478 random phase 10 0 0 1.402 0 sigma-1 = 0.997 20 0 0 1.608 180 sigma-1 = 0.000 14 0 0 1.477 180 sigma-1 = 0.002 2 3 5 1.756 random phase 14 5 4 1.568 random phase 18 5 1 1.598 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 194 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5817 / 60245 0.0 seconds CPU time STRUCTURE SOLUTION for 2006src0699 in Pna2(1) Phase annealing cycle: 1 Beta = 0.12699 Ralpha 0.121 0.086 0.133 0.064 0.092 0.080 0.083 0.078 0.074 0.097 0.084 0.064 0.056 0.073 0.086 0.123 0.084 0.082 0.085 0.081 Nqual 0.692 0.630 0.271-0.743 0.732 0.663 0.752 0.751 0.355-0.517-0.639-0.684-0.719 0.722 0.699 0.005-0.689 0.635 0.713 0.626 Mabs 1.160 1.295 1.008 1.107 1.265 1.305 1.296 1.289 1.072 1.015 1.028 1.097 1.091 1.265 1.288 0.921 1.047 1.294 1.291 1.271 Phase annealing cycle: 2 Beta = 0.14110 Ralpha 0.080 0.069 0.071 0.052 0.064 0.063 0.063 0.060 0.063 0.049 0.078 0.060 0.046 0.062 0.059 0.203 0.060 0.055 0.071 0.063 Nqual 0.268 0.268 0.113-0.810 0.222 0.235 0.113 0.216 0.254-0.763-0.704-0.749-0.810 0.178 0.144-0.588-0.706 0.184 0.385 0.124 Mabs 1.070 1.196 1.111 1.024 1.147 1.184 1.141 1.156 1.154 0.994 0.970 1.022 1.040 1.160 1.169 0.840 1.007 1.158 1.180 1.176 Phase annealing cycle: 3 Beta = 0.15677 Ralpha 0.060 0.058 0.057 0.045 0.065 0.063 0.061 0.062 0.062 0.045 0.074 0.055 0.044 0.059 0.058 0.125 0.057 0.054 0.065 0.059 Nqual 0.209 0.199 0.182-0.821 0.205 0.235 0.144 0.135 0.145-0.840-0.740-0.779-0.826 0.144 0.117-0.772-0.758 0.180 0.170 0.060 Mabs 1.169 1.183 1.156 1.053 1.183 1.197 1.172 1.188 1.150 1.044 1.006 1.055 1.050 1.161 1.190 0.908 1.028 1.159 1.164 1.189 Phase annealing cycle: 4 Beta = 0.17419 Ralpha 0.062 0.058 0.053 0.050 0.064 0.066 0.066 0.063 0.065 0.051 0.070 0.057 0.053 0.064 0.057 0.112 0.051 0.056 0.063 0.063 Nqual 0.057 0.163 0.114-0.807 0.127 0.153 0.160 0.132 0.170-0.830-0.771-0.782-0.819 0.153 0.098-0.721-0.798 0.173 0.128 0.097 Mabs 1.132 1.186 1.166 1.042 1.171 1.197 1.185 1.198 1.147 1.045 1.034 1.049 1.048 1.175 1.187 0.913 1.030 1.174 1.186 1.199 Phase annealing cycle: 5 Beta = 0.19355 Ralpha 0.058 0.059 0.052 0.050 0.067 0.065 0.062 0.060 0.066 0.050 0.057 0.048 0.049 0.061 0.057 0.077 0.054 0.053 0.063 0.060 Nqual 0.099 0.146 0.098-0.805 0.165 0.158 0.106 0.076 0.214-0.829-0.789-0.817-0.800 0.079 0.116-0.727-0.821 0.112 0.049 0.100 Mabs 1.148 1.198 1.168 1.060 1.180 1.200 1.188 1.180 1.173 1.055 1.040 1.037 1.071 1.169 1.192 1.005 1.054 1.175 1.189 1.194 Phase annealing cycle: 6 Beta = 0.21505 Ralpha 0.055 0.059 0.056 0.049 0.067 0.064 0.063 0.059 0.064 0.050 0.051 0.048 0.043 0.060 0.057 0.055 0.054 0.056 0.061 0.054 Nqual 0.073 0.108 0.000-0.815 0.178 0.127 0.131 0.093 0.221-0.806-0.801-0.801-0.807-0.071 0.125-0.799-0.788 0.053 0.093 0.019 Mabs 1.127 1.195 1.161 1.062 1.194 1.206 1.183 1.197 1.170 1.071 1.045 1.058 1.074 1.118 1.191 1.049 1.052 1.162 1.180 1.178 Phase annealing cycle: 7 Beta = 0.23895 Ralpha 0.058 0.060 0.057 0.053 0.070 0.062 0.064 0.061 0.064 0.048 0.053 0.043 0.043 0.061 0.058 0.057 0.047 0.055 0.062 0.055 Nqual 0.066 0.095 0.022-0.805 0.176 0.151 0.168 0.087 0.281-0.780-0.817-0.809-0.814 0.037 0.100-0.784-0.819 0.097 0.059 0.014 Mabs 1.114 1.198 1.175 1.070 1.202 1.199 1.186 1.192 1.173 1.077 1.049 1.066 1.080 1.162 1.181 1.039 1.072 1.160 1.193 1.188 Phase annealing cycle: 8 Beta = 0.26550 Ralpha 0.060 0.060 0.060 0.048 0.069 0.060 0.064 0.061 0.063 0.047 0.052 0.048 0.042 0.063 0.057 0.060 0.047 0.056 0.060 0.055 Nqual 0.033 0.135 0.029-0.805 0.140 0.125 0.167 0.024 0.231-0.807-0.821-0.817-0.815-0.006 0.090-0.772-0.835 0.076 0.060 0.054 Mabs 1.122 1.194 1.183 1.067 1.204 1.199 1.187 1.189 1.171 1.083 1.069 1.047 1.083 1.146 1.204 1.054 1.071 1.171 1.182 1.185 Phase annealing cycle: 9 Beta = 0.29500 Ralpha 0.060 0.065 0.063 0.044 0.068 0.055 0.065 0.064 0.066 0.047 0.045 0.049 0.045 0.067 0.053 0.063 0.048 0.059 0.062 0.056 Nqual 0.135 0.136 0.027-0.845 0.149 0.091 0.197-0.013 0.198-0.816-0.844-0.839-0.821-0.062 0.096-0.788-0.821 0.114 0.074 0.055 Mabs 1.133 1.204 1.179 1.076 1.207 1.199 1.198 1.183 1.175 1.087 1.061 1.065 1.093 1.150 1.200 1.056 1.066 1.171 1.195 1.186 Phase annealing cycle: 10 Beta = 0.32778 Ralpha 0.056 0.062 0.061 0.047 0.068 0.053 0.062 0.064 0.064 0.045 0.054 0.049 0.043 0.069 0.056 0.064 0.047 0.059 0.066 0.056 Nqual 0.141 0.150 0.039-0.820 0.153 0.059 0.173-0.003 0.205-0.823-0.824-0.835-0.805 0.025 0.103-0.787-0.818 0.117 0.106 0.135 Mabs 1.137 1.199 1.176 1.076 1.205 1.182 1.194 1.197 1.180 1.098 1.058 1.060 1.090 1.152 1.200 1.058 1.072 1.180 1.210 1.192 Phase refinement cycle: 1 Ralpha 0.122 0.125 0.118 0.119 0.125 0.118 0.121 0.115 0.117 0.128 0.124 0.125 0.112 0.121 0.120 0.147 0.127 0.119 0.122 0.117 Nqual 0.628 0.583 0.578-0.798 0.587 0.575 0.650 0.557 0.643-0.806-0.815-0.821-0.812 0.573 0.590-0.797-0.814 0.623 0.558 0.564 Mabs 1.005 1.000 1.007 0.876 0.992 1.008 1.020 1.017 1.010 0.858 0.870 0.867 0.882 1.009 1.013 0.854 0.865 1.011 1.010 1.013 Phase refinement cycle: 2 Ralpha 0.099 0.095 0.094 0.071 0.096 0.093 0.095 0.094 0.099 0.072 0.071 0.075 0.070 0.103 0.092 0.074 0.071 0.086 0.096 0.092 Nqual 0.280 0.383 0.408-0.870 0.273 0.340 0.506 0.301 0.334-0.853-0.864-0.874-0.878 0.280 0.371-0.852-0.878 0.442 0.327 0.383 Mabs 1.248 1.269 1.256 1.174 1.234 1.276 1.263 1.262 1.255 1.137 1.168 1.166 1.174 1.247 1.271 1.169 1.169 1.254 1.267 1.271 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.102 0.170 0.973 1.223 0.948 ----+ ++-+- --+++ +- 810089. 0.092 0.232 0.984 1.230 1.057 ----+ ++-+- --+-+ +- 1953293. 0.093 0.237 0.973 1.232 1.068 ----+ ++-+- --+++ +- 1377857. 0.066 -0.872 0.959 1.116 0.066 -+--- ++-+- --+-- +- 597829. 0.097 0.137 0.672 1.203 0.884 --+-+ ++--- ++--+ +- 891993. 0.089 0.210 0.984 1.230 1.010 ----+ ++-+- --+-+ +- 265661. 0.093 0.412 0.984 1.224 1.442 ----+ ++-+- --+-+ +- 1328305. 0.099 0.128 0.984 1.222 0.870 ----+ ++-+- --+-+ +- 350069. 0.096 0.287 0.973 1.229 1.172 ----+ ++-+- --+++ +- 1750345. 0.068 -0.866 0.636 1.089 0.068 -++-- ++--- ++-+- +- 363117. 0.062 -0.857 0.959 1.123 0.062 -+--- ++-+- --+-- +- 1815585. 0.070 -0.856 0.959 1.117 0.070 -+--- ++-+- --+-- +- 689317. 0.062 -0.876 0.959 1.114 0.062 -+--- ++-+- --+-- +- 1349433. 0.105 0.251 0.973 1.233 1.107 ----+ ++-+- --+++ +- 455709. 0.088 0.286 0.973 1.237 1.161 ----+ ++-+- --+++ +- 181393. 0.067 -0.869 0.959 1.111 0.067 -+--- ++-+- --+-- +- 906965. 0.065 -0.870 0.959 1.107 0.065 -+--- ++-+- --+-- +- 340521. 0.089 0.365 0.973 1.224 1.333 ----+ ++-+- --+++ +- 1702605. 0.095 0.215 0.973 1.237 1.025 ----+ ++-+- --+++ +- 124417. 0.088 0.285 0.973 1.230 1.159 ----+ ++-+- --+++ +- 622085. 0.098 0.284 0.973 1.207 1.167 ----+ ++-+- --+++ +- 1013273. 0.095 0.218 0.973 1.250 1.031 ----+ ++-+- --+++ +- 872061. 0.087 0.341 0.973 1.235 1.278 ----+ ++-+- --+++ +- 166001. 0.090 0.291 0.984 1.228 1.174 ----+ ++-+- --+-+ +- 830005. 0.102 0.326 0.973 1.248 1.260 ----+ ++-+- --+++ +- 2052873. 0.093 0.333 0.973 1.225 1.266 ----+ ++-+- --+++ +- 1875757. 0.094 0.265 0.973 1.237 1.124 ----+ ++-+- --+++ +- 990177. 0.098 0.281 0.661 1.191 1.160 --+-+ ++--- ++-++ +- 756581. 0.090 0.329 0.973 1.214 1.255 ----+ ++-+- --+++ +- 1685753. 0.067 -0.886 0.959 1.118 0.067 -+--- ++-+- --+-- +- 40157. 0.091 0.212 0.984 1.228 1.016 ----+ ++-+- --+-+ +- 200785. 0.064 -0.875 0.959 1.116 0.064 -+--- ++-+- --+-- +- 76845. 0.087 0.334 0.973 1.227 1.263 ----+ ++-+- --+++ +- 201889. 0.093 0.257 0.973 1.249 1.108 ----+ ++-+- --+++ +- 252273. 0.070 -0.857 0.959 1.117 0.070 -+--- ++-+- --+-- +- 727901. 0.091 0.347 0.973 1.219 1.294 ----+ ++-+- --+++ +- 854997. 0.097 0.300 0.973 1.236 1.199 ----+ ++-+- --+++ +- 303605. 0.097 0.311 0.973 1.234 1.223 ----+ ++-+- --+++ +- 1041549. 0.100 0.136 0.973 1.225 0.885 ----+ ++-+- --+++ +- 1586817. 0.111 0.287 0.672 1.205 1.186 --+-+ ++--- ++--+ +- 1298669. 0.096 0.205 0.973 1.235 1.008 ----+ ++-+- --+++ +- 1065297. 0.091 0.221 0.973 1.220 1.034 ----+ ++-+- --+++ +- 1484681. 0.097 0.391 0.661 1.209 1.398 --+-+ ++--- ++-++ +- 1131949. 0.088 0.276 0.984 1.230 1.141 ----+ ++-+- --+-+ +- 60721. 0.090 0.231 0.973 1.231 1.053 ----+ ++-+- --+++ +- 170201. 0.101 0.220 0.984 1.219 1.041 ----+ ++-+- --+-+ +- 351505. 0.095 0.439 0.973 1.247 1.508 ----+ ++-+- --+++ +- 1921125. 0.086 0.251 0.973 1.231 1.088 ----+ ++-+- --+++ +- 539541. 0.101 0.271 0.973 1.228 1.143 ----+ ++-+- --+++ +- 1452657. 0.092 0.246 0.984 1.233 1.084 ----+ ++-+- --+-+ +- 2053325. 0.089 0.174 0.984 1.214 0.944 ----+ ++-+- --+-+ +- 1612985. 0.094 0.296 0.984 1.239 1.187 ----+ ++-+- --+-+ +- 644529. 0.063 -0.858 0.959 1.112 0.063 -+--- ++-+- --+-- +- 905613. 0.095 0.249 0.973 1.228 1.094 ----+ ++-+- --+++ +- 807597. 0.093 0.245 0.973 1.212 1.083 ----+ ++-+- --+++ +- 1316197. 0.089 0.353 0.984 1.232 1.305 ----+ ++-+- --+-+ +- 1773469. 0.089 0.330 0.973 1.228 1.254 ----+ ++-+- --+++ +- 1742241. 0.089 0.269 0.973 1.221 1.127 ----+ ++-+- --+++ +- 286329. 0.098 0.265 0.973 1.241 1.128 ----+ ++-+- --+++ +- 665409. 0.098 0.175 0.973 1.228 0.954 ----+ ++-+- --+++ +- 1315557. 0.095 0.260 0.984 1.227 1.116 ----+ ++-+- --+-+ +- 1121869. 0.089 0.252 0.973 1.236 1.092 ----+ ++-+- --+++ +- 1001477. 0.108 0.210 0.973 1.234 1.030 ----+ ++-+- --+++ +- 866769. 0.090 0.345 0.973 1.225 1.288 ----+ ++-+- --+++ +- 1175145. 0.085 0.241 0.973 1.234 1.068 ----+ ++-+- --+++ +- 844345. 0.097 0.204 0.984 1.223 1.007 ----+ ++-+- --+-+ +- 1262745. 0.091 0.243 0.973 1.233 1.078 ----+ ++-+- --+++ +- 726285. 0.101 0.236 0.973 1.231 1.073 ----+ ++-+- --+++ +- 1074865. 0.098 0.452 0.973 1.248 1.543 ----+ ++-+- --+++ +- 603709. 0.066 -0.844 0.959 1.113 0.066 -+--- ++-+- --+-- +- 1466081. 0.063 -0.870 0.959 1.116 0.063 -+--- ++-+- --+-- +- 235029. 0.105 0.231 0.672 1.192 1.067 --+-+ ++--- ++--+ +- 137105. 0.101 0.206 0.973 1.215 1.015 ----+ ++-+- --+++ +- 1305297. 0.093 0.227 0.984 1.223 1.048 ----+ ++-+- --+-+ +- 1379909. 0.062 -0.881 0.959 1.115 0.062 -+--- ++-+- --+-- +- 1058985. 0.091 0.262 0.984 1.245 1.115 ----+ ++-+- --+-+ +- 1172861. 0.085 0.272 0.973 1.228 1.129 ----+ ++-+- --+++ +- 1308801. 0.099 0.231 0.973 1.230 1.062 ----+ ++-+- --+++ +- 1720081. 0.098 0.212 0.973 1.218 1.023 ----+ ++-+- --+++ +- 18497. 0.106 0.150 0.973 1.220 0.916 ----+ ++-+- --+++ +- 1934321. 0.099 0.293 0.973 1.241 1.186 ----+ ++-+- --+++ +- 1018433. 0.093 0.270 0.984 1.228 1.134 ----+ ++-+- --+-+ +- 1923401. 0.066 -0.863 0.959 1.117 0.066 -+--- ++-+- --+-- +- 1385877. 0.092 0.271 0.672 1.220 1.135 --+-+ ++--- ++--+ +- 1974321. 0.097 0.193 0.973 1.248 0.987 ----+ ++-+- --+++ +- 2068701. 0.098 0.218 0.984 1.216 1.034 ----+ ++-+- --+-+ +- 2029093. 0.106 0.230 0.672 1.196 1.066 --+-+ ++--- ++--+ +- 773577. 0.090 0.237 0.984 1.224 1.065 ----+ ++-+- --+-+ +- 1282997. 0.090 0.279 0.973 1.234 1.150 ----+ ++-+- --+++ +- 785089. 0.100 0.288 0.973 1.228 1.177 ----+ ++-+- --+++ +- 1730937. 0.098 0.348 0.973 1.231 1.304 ----+ ++-+- --+++ +- 727701. 0.094 0.360 0.973 1.240 1.326 ----+ ++-+- --+++ +- 1663073. 0.102 0.209 0.984 1.219 1.022 ----+ ++-+- --+-+ +- 266077. 0.102 0.191 0.973 1.224 0.988 ----+ ++-+- --+++ +- 1770733. 0.087 0.258 0.672 1.193 1.102 --+-+ ++--- ++--+ +- 49029. 0.093 0.483 0.973 1.246 1.613 ----+ ++-+- --+++ +- 1354417. 0.103 0.273 0.973 1.227 1.150 ----+ ++-+- --+++ +- 1923669. 0.083 0.321 0.973 1.221 1.230 ----+ ++-+- --+++ +- 1128017. 0.103 0.263 0.973 1.237 1.129 ----+ ++-+- --+++ +- 1810109. 0.087 0.262 0.984 1.236 1.111 ----+ ++-+- --+-+ +- 1903933. 0.063 -0.865 0.636 1.082 0.063 -++-- ++--- ++-+- +- 618097. 0.086 0.271 0.973 1.231 1.129 ----+ ++-+- --+++ +- 1903325. 0.088 0.153 0.984 1.211 0.904 ----+ ++-+- --+-+ +- 1952105. 0.093 0.274 0.984 1.237 1.141 ----+ ++-+- --+-+ +- 1199129. 0.092 0.406 0.973 1.234 1.429 ----+ ++-+- --+++ +- 1383297. 0.087 0.286 0.984 1.233 1.161 ----+ ++-+- --+-+ +- 1233589. 0.096 0.320 0.984 1.232 1.240 ----+ ++-+- --+-+ +- 434657. 0.085 0.202 0.973 1.227 0.991 ----+ ++-+- --+++ +- 916805. 0.086 0.203 0.973 1.233 0.994 ----+ ++-+- --+++ +- 1400877. 0.095 0.291 0.984 1.239 1.178 ----+ ++-+- --+-+ +- 1643025. 0.097 0.198 0.973 1.227 0.996 ----+ ++-+- --+++ +- 480629. 0.096 0.298 0.973 1.243 1.195 ----+ ++-+- --+++ +- 797529. 0.090 0.213 0.973 1.235 1.018 ----+ ++-+- --+++ +- 1173429. 0.102 0.237 0.661 1.184 1.075 --+-+ ++--- ++-++ +- 373605. 0.066 -0.870 0.959 1.118 0.066 -+--- ++-+- --+-- +- 1760641. 0.103 0.242 0.973 1.235 1.087 ----+ ++-+- --+++ +- 883245. 0.101 0.203 0.973 1.222 1.010 ----+ ++-+- --+++ +- 746585. 0.102 0.314 0.973 1.228 1.234 ----+ ++-+- --+++ +- 2072985. 0.090 0.269 0.973 1.216 1.127 ----+ ++-+- --+++ +- 477149. 0.092 0.206 0.973 1.235 1.005 ----+ ++-+- --+++ +- 1190989. 0.088 0.277 0.973 1.239 1.144 ----+ ++-+- --+++ +- 973853. 0.099 0.195 0.672 1.212 0.992 --+-+ ++--- ++--+ +- 827117. 0.065 -0.876 0.959 1.122 0.065 -+--- ++-+- --+-- +- 69841. 0.096 0.224 0.984 1.215 1.044 ----+ ++-+- --+-+ +- 1975137. 0.093 0.241 0.984 1.220 1.074 ----+ ++-+- --+-+ +- 484045. 0.100 0.265 0.973 1.242 1.129 ----+ ++-+- --+++ +- 1923945. 0.062 -0.873 0.959 1.112 0.062* -+--- ++-+- --+-- +- 1826241. 0.109 0.337 0.973 1.234 1.292 ----+ ++-+- --+++ +- 1767049. 0.064 -0.874 0.959 1.122 0.064 -+--- ++-+- --+-- +- 446637. 0.066 -0.863 0.959 1.111 0.066 -+--- ++-+- --+-- +- 226909. 0.065 -0.874 0.959 1.118 0.065 -+--- ++-+- --+-- +- 1134545. 0.061 -0.850 0.959 1.128 0.061 -+--- ++-+- --+-- +- 1100649. 0.066 -0.861 0.959 1.121 0.066 -+--- ++-+- --+-- +- 1308941. 0.065 -0.867 0.959 1.117 0.065 -+--- ++-+- --+-- +- 198845. 0.063 -0.865 0.636 1.094 0.063 -++-- ++--- ++-+- +- 994225. 0.064 -0.865 0.959 1.109 0.064 -+--- ++-+- --+-- +- 1071013. 0.063 -0.854 0.959 1.103 0.063 -+--- ++-+- --+-- +- 1609501. 0.064 -0.853 0.636 1.089 0.064 -++-- ++--- ++-+- +- 1756049. 0.061 -0.867 0.636 1.079 0.061 -++-- ++--- ++-+- +- 394261. 0.063 -0.881 0.959 1.119 0.063 -+--- ++-+- --+-- +- 1748853. 0.066 -0.864 0.959 1.114 0.066 -+--- ++-+- --+-- +- 2053169. 0.065 -0.862 0.959 1.117 0.065 -+--- ++-+- --+-- +- 793581. 0.064 -0.882 0.959 1.118 0.064 -+--- ++-+- --+-- +- 268521. 0.067 -0.866 0.959 1.124 0.067 -+--- ++-+- --+-- +- 421569. 0.068 -0.850 0.959 1.125 0.068 -+--- ++-+- --+-- +- 1373193. 0.063 -0.872 0.636 1.091 0.063 -++-- ++--- ++-+- +- 1779813. 0.068 -0.872 0.959 1.118 0.068 -+--- ++-+- --+-- +- 380585. 0.067 -0.858 0.959 1.121 0.067 -+--- ++-+- --+-- +- 1277081. 0.065 -0.871 0.959 1.109 0.065 -+--- ++-+- --+-- +- 766269. 0.067 -0.860 0.959 1.116 0.067 -+--- ++-+- --+-- +- 420773. 0.065 -0.874 0.959 1.119 0.065 -+--- ++-+- --+-- +- 1882673. 0.067 -0.859 0.959 1.115 0.067 -+--- ++-+- --+-- +- 1675697. 0.064 -0.869 0.959 1.122 0.064 -+--- ++-+- --+-- +- 966085. 0.061 -0.872 0.959 1.103 0.061* -+--- ++-+- --+-- +- 1920057. 0.066 -0.867 0.959 1.111 0.066 -+--- ++-+- --+-- +- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 46 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 - 9.999 210 256. Phase sets refined - best is code 966085. with CFOM = 0.0607 2.6 seconds CPU time Tangent expanded to 623 out of 623 E greater than 1.200 Highest memory used = 2648 / 6424 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 19 GRID -3.125 -1 -2 3.125 1 2 E-Fourier for 2006src0699 in Pna2(1) Maximum = 311.40, minimum = -68.88 highest memory used = 8856 / 17590 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.4355 0.2735 0.2186 1.0000 311.4 CL2 0.1150 0.7741 0.3926 1.0000 270.1 P3 0.3165 0.2678 0.1882 1.0000 261.1 P4 0.1155 0.9399 0.2217 1.0000 259.2 P5 0.1068 0.6066 0.2251 1.0000 227.1 P6 0.4798 0.1010 0.3010 1.0000 220.1 P7 0.4793 0.4329 0.3236 1.0000 204.5 Peak list optimization RE = 0.188 for 20 surviving atoms and 623 E-values Highest memory used = 1671 / 5607 0.1 seconds CPU time E-Fourier for 2006src0699 in Pna2(1) Maximum = 316.64, minimum = -68.55 highest memory used = 8912 / 17590 0.0 seconds CPU time Peak list optimization RE = 0.163 for 24 surviving atoms and 623 E-values Highest memory used = 1727 / 5607 0.0 seconds CPU time E-Fourier for 2006src0699 in Pna2(1) Maximum = 319.70, minimum = -59.28 highest memory used = 8912 / 17590 0.0 seconds CPU time Molecule 1 scale 0.573 inches = 1.456 cm per Angstrom P5 P6 33 30 30 33 P4 17 23 19 P6 31 P7 P6 P5 33 30 25 14 25 9 20 27 CL1 P7 23 2419 14 31 CL2 P4 22 29 21 18 P5 28 17 5 4 32 15 P3 1 P4 29 26 18 11 2 16 22 6 12 8 3 13 10 24 P5 7 15 P7 32 17 P6 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.4355 0.2735 0.2186 1.000 3.63 0 CL2 2.741 0 P3 2.771 59.9 0 P6 1.988 120.5 121.8 0 P7 1.952 126.3 124.6 101.3 0 4 3.223 30.0 29.9 125.7 133.0 0 5 1.641 89.0 29.1 107.7 110.0 59.0 0 9 1.604 29.7 89.5 108.3 109.5 59.7 118.6 0 14 1.988 77.6 120.4 115.1 53.5 100.4 136.1 56.0 0 19 1.219 158.3 98.4 69.4 64.1 128.3 69.3 171.8 117.3 0 20 2.623 23.7 62.2 98.3 147.4 36.5 88.0 39.0 94.6 148.1 0 23 2.083 122.8 84.6 43.5 110.7 104.2 64.6 134.7 154.6 49.0 101.5 0 25 2.997 24.4 84.3 110.2 113.4 54.4 113.4 5.3 60.1 177.1 34.5 132.7 0 27 1.108 61.3 102.8 129.4 66.4 82.1 122.8 45.2 18.4 129.8 81.1 172.5 CL2 0. 0.3850 0.2741 -0.1074 1.000 3.03 0 CL1 2.741 0 P3 2.752 60.6 0 P4 2.000 126.2 122.9 0 P5 2.004 122.1 123.9 99.8 0 4 1.613 91.8 31.2 107.3 107.3 0 5 3.170 31.2 29.4 131.7 128.4 60.6 0 9 1.564 30.5 91.0 109.6 108.2 122.2 61.7 0 14 3.022 40.0 91.7 89.1 126.3 120.3 65.9 24.2 0 20 1.107 72.2 80.3 154.6 55.4 87.5 73.5 77.3 101.3 0 21 1.102 147.6 87.3 73.1 71.1 56.0 116.5 177.2 157.9 100.3 0 25 1.237 89.5 150.0 71.7 72.2 178.7 120.7 59.0 60.7 93.2 122.7 0 27 2.414 23.7 76.3 103.3 130.6 106.5 49.3 22.5 16.9 91.7 157.8 74.6 0 28 1.168 115.1 62.4 67.5 113.9 39.8 88.2 137.7 118.4 124.4 42.8 139.1 P3 0. 0.3165 0.2678 0.1882 1.000 2.83 0 CL1 2.771 0 CL2 2.752 59.5 0 1 1.634 124.1 120.3 0 2 1.603 125.0 119.0 103.9 0 4 1.608 90.8 31.3 102.8 104.0 0 5 1.557 30.8 90.3 109.4 113.5 121.5 0 6 2.575 127.7 148.8 82.5 29.9 129.7 102.4 0 9 3.190 30.2 29.3 128.8 126.5 60.7 61.0 147.0 0 11 2.607 123.6 149.8 30.1 85.0 130.8 96.7 57.6 145.8 0 12 3.086 140.9 159.6 53.5 53.9 128.3 110.1 29.0 171.0 31.2 0 16 2.040 109.0 140.3 97.9 32.4 135.8 86.4 19.2 128.5 69.7 45.9 0 18 2.323 82.6 123.7 115.2 51.4 138.1 62.5 45.6 103.8 85.1 69.2 26.5 0 19 3.185 22.2 81.8 115.1 116.5 113.0 8.7 109.0 52.4 104.9 118.7 92.1 0 20 2.788 56.3 23.0 101.7 141.5 41.8 83.9 171.0 32.3 128.7 154.0 160.1 0 21 2.915 81.6 22.2 108.2 109.1 9.2 112.4 136.7 51.5 137.5 137.4 139.2 0 22 2.457 151.1 124.6 80.5 26.1 98.4 133.6 32.2 145.2 69.0 39.5 47.2 0 23 3.307 38.8 88.5 88.1 135.4 115.0 25.9 115.1 63.2 85.4 109.6 104.2 0 26 2.687 124.4 132.5 12.5 96.8 114.8 103.7 72.4 136.6 17.6 43.8 86.5 0 27 3.204 19.7 47.1 141.1 113.8 77.6 47.0 127.6 20.5 142.9 151.5 108.6 0 28 2.441 81.3 25.1 120.6 97.1 17.9 111.6 126.3 51.8 147.7 136.3 125.4 0 29 2.445 102.1 147.3 44.7 93.7 146.5 74.4 63.9 128.1 22.3 45.6 68.7 P4 0. 0.3845 0.4399 -0.2783 1.000 3.63 0 CL2 2.000 0 21 1.983 32.1 0 25 1.993 36.1 62.2 0 28 1.890 34.8 24.6 70.9 0 31 2.085 100.6 129.7 86.2 111.4 9 P7 3.457 96.1 128.0 68.7 121.7 28.1 15 18 2.757 123.5 93.3 129.0 105.8 135.9 132.3 16 19 3.277 99.2 94.6 75.8 119.2 115.4 89.1 61.5 P5 0. 0.3932 0.1066 -0.2749 1.000 2.19 0 CL2 2.004 0 20 1.649 33.5 0 21 1.948 32.3 55.5 0 25 2.008 35.9 54.5 62.5 6 P6 3.557 112.7 91.4 144.6 89.2 16 19 3.220 100.9 130.8 97.1 77.0 96.5 17 22 3.351 113.8 100.4 90.0 149.7 110.1 121.6 18 23 2.570 129.8 158.2 119.6 103.8 85.9 29.0 100.8 21 29 3.203 105.7 124.6 74.0 121.7 141.4 71.6 55.0 65.7 22 30 2.588 155.4 137.4 166.9 120.7 47.0 72.4 89.0 47.9 94.8 26 33 2.648 116.6 128.2 129.4 81.4 59.1 37.6 128.3 34.7 100.0 44.7 P6 0. 0.4798 0.1010 0.3010 1.000 3.20 0 CL1 1.988 0 19 1.932 36.2 0 23 1.510 71.6 52.9 0 30 2.553 126.8 100.5 55.1 0 33 1.547 104.0 67.8 61.3 51.2 4 P5 3.557 143.5 153.4 144.6 89.7 101.5 13 17 3.004 134.3 139.4 86.8 50.2 99.5 64.6 19 24 3.349 87.6 94.6 51.1 61.2 102.6 111.8 49.0 23 30 2.604 98.1 127.2 159.1 132.3 139.5 46.6 88.1 111.9 27 33 3.159 115.4 151.5 128.6 99.6 140.5 46.0 50.5 77.7 38.9 P7 0. 0.4793 0.4329 0.3236 1.000 4.71 0 CL1 1.952 0 14 1.773 64.3 0 19 1.794 37.7 101.8 0 27 1.817 33.9 32.3 71.4 0 33 3.193 60.4 112.4 33.6 91.6 2 P4 3.457 129.7 76.7 143.9 107.7 112.9 11 14 2.589 152.5 143.1 114.8 171.0 97.0 71.4 12 15 3.355 111.0 79.9 124.7 88.5 154.9 90.9 82.6 14 17 3.198 128.9 86.7 140.3 102.9 160.2 75.7 68.1 18.4 20 25 3.305 155.8 91.5 165.5 122.7 134.8 34.2 51.6 63.1 45.3 24 31 1.893 119.4 93.8 115.2 116.5 82.3 31.3 67.6 119.9 102.6 57.4 25 32 2.843 127.1 98.6 127.6 108.5 145.7 87.6 62.7 20.3 15.1 54.6 110.9 1 100. 0.2768 0.1250 0.2309 1.000 1.97 0 P3 1.634 0 11 1.448 115.4 0 26 1.148 149.5 34.2 0 29 1.722 93.5 35.1 59.1 2 99. 0.2747 0.4030 0.2271 1.000 3.21 0 P3 1.603 0 6 1.429 116.2 0 16 1.100 96.2 40.8 0 18 1.822 85.2 70.8 30.5 0 22 1.239 119.2 62.9 103.8 133.5 3 83. 0.1719 0.2613 0.5860 1.000 2.23 0 8 1.374 0 10 1.326 120.6 0 12 1.517 122.0 117.4 0 24 1.884 68.2 69.6 136.6 4 81. 0.3214 0.2642 -0.0227 1.000 2.66 0 CL1 3.223 0 CL2 1.613 58.2 0 P3 1.608 59.3 117.4 0 20 1.917 54.5 35.3 104.2 0 21 1.353 100.6 42.5 159.9 59.5 0 28 1.036 91.1 46.3 133.7 79.9 37.9 5 78. 0.3711 0.2651 0.3073 1.000 3.26 0 CL1 1.641 0 CL2 3.170 59.8 0 P3 1.557 120.1 60.3 0 19 1.663 43.3 103.1 163.2 0 23 2.024 68.4 107.6 134.5 49.6 6 77. 0.2420 0.3957 0.3862 1.000 3.11 0 P3 2.575 0 2 1.429 33.9 0 12 1.502 94.7 117.4 0 16 0.934 46.0 50.3 129.7 0 18 1.911 60.2 64.2 133.1 15.0 0 22 1.402 69.2 51.9 85.1 102.2 115.9 7 76. 0.1075 0.2614 0.8789 1.000 2.08 0 13 1.288 0 15 1.377 122.0 0 17 1.810 157.7 35.7 0 24 1.847 74.2 72.8 93.1 0 32 1.253 158.3 54.1 25.7 118.7 8 76. 0.1977 0.2612 0.7488 1.000 2.53 0 3 1.374 0 13 1.353 116.4 0 24 1.875 68.9 72.0 9 72. 0.4406 0.2818 0.0084 1.000 3.52 0 CL1 1.604 0 CL2 1.564 119.8 0 P3 3.190 60.3 59.6 0 14 1.721 73.4 133.8 111.8 0 20 1.706 104.8 39.3 60.8 171.1 0 25 1.408 168.6 48.8 108.5 115.1 65.6 0 27 1.139 43.7 125.8 80.4 33.8 140.5 141.0 10 72. 0.1150 0.2617 0.5714 1.000 1.86 0 3 1.326 0 15 1.417 121.8 0 24 1.888 69.2 70.7 11 71. 0.2494 0.1244 0.4020 1.000 1.94 0 P3 2.607 0 1 1.448 34.5 0 12 1.598 91.2 109.5 0 26 0.814 86.8 52.3 127.0 0 29 0.990 69.6 87.8 116.6 112.1 12 65. 0.2067 0.2607 0.4171 1.000 2.30 0 P3 3.086 0 3 1.517 156.5 0 6 1.502 56.3 114.8 0 11 1.598 57.6 113.2 107.2 0 22 1.966 52.7 139.7 45.3 106.9 13 61. 0.1624 0.2430 0.8888 1.000 2.35 0 7 1.288 0 8 1.353 122.5 0 24 1.943 66.2 66.6 14 52. 0.4813 0.4229 0.0908 1.000 4.48 0 CL1 1.988 0 CL2 3.022 62.4 0 P7 1.773 62.2 120.1 0 9 1.721 50.6 21.9 112.8 0 27 1.000 20.4 44.5 76.3 39.3 15 52. 0.0786 0.2571 0.7209 1.000 1.74 0 7 1.377 0 10 1.417 114.1 0 17 1.060 95.1 148.4 0 24 1.949 64.8 66.1 120.9 0 32 1.201 57.7 165.7 44.8 114.9 16 49. 0.2817 0.4056 0.3702 1.000 3.39 0 P3 2.040 0 2 1.100 51.3 0 6 0.934 114.8 88.8 0 18 1.037 92.1 116.9 151.4 0 22 1.842 78.4 40.8 48.1 155.9 17 41. 0.0374 0.2769 0.7762 1.000 1.62 0 7 1.810 0 15 1.060 49.3 0 32 0.870 38.6 76.3 18 41. 0.3221 0.4387 0.4132 1.000 3.83 0 P3 2.323 0 2 1.822 43.4 0 6 1.911 74.2 44.9 0 16 1.037 61.4 32.6 13.5 19 39. 0.4388 0.2727 0.3787 1.000 3.78 0 CL1 1.219 0 P3 3.185 59.4 0 P6 1.932 74.4 106.8 0 P7 1.794 78.2 111.9 109.7 0 5 1.663 67.4 8.1 109.4 117.0 0 23 1.580 95.3 80.2 49.7 159.3 77.2 0 33 1.968 121.1 130.8 46.7 116.1 126.8 50.7 20 38. 0.3912 0.1591 -0.0674 1.000 2.59 0 CL1 2.623 0 CL2 1.107 84.1 0 P3 2.788 61.5 76.7 0 P5 1.649 153.9 91.1 142.0 0 4 1.917 89.0 57.2 34.0 109.9 0 9 1.706 36.2 63.4 86.9 119.7 100.2 0 21 1.696 117.2 39.7 76.8 71.2 43.4 103.1 0 25 1.705 84.8 46.4 117.0 73.5 103.6 48.8 74.3 0 28 2.013 93.6 28.6 58.5 94.3 30.4 86.2 24.0 74.1 21 36. 0.3451 0.2641 -0.1852 1.000 2.67 0 CL2 1.102 0 P3 2.915 70.6 0 P4 1.983 74.8 116.3 0 P5 1.948 76.6 118.7 102.3 0 4 1.353 81.5 10.9 120.9 123.6 0 20 1.696 40.0 68.7 111.1 53.3 77.0 0 28 0.831 72.8 48.2 71.4 149.4 49.9 99.9 22 36. 0.2219 0.3863 0.2126 1.000 2.79 0 P3 2.457 0 2 1.239 34.7 0 6 1.402 78.5 65.2 0 12 1.966 87.8 100.3 49.6 0 16 1.842 54.4 35.5 29.7 71.2 23 35. 0.4233 0.1058 0.3997 1.000 2.95 0 CL1 2.083 0 P3 3.307 56.5 0 P6 1.510 64.9 114.9 0 5 2.024 47.1 19.6 111.6 0 19 1.580 35.6 71.7 77.4 53.2 0 33 1.559 99.5 149.0 60.5 129.6 77.6 24 34. 0.1395 0.4028 0.7360 1.000 2.79 0 3 1.884 0 7 1.847 91.9 0 8 1.875 42.9 76.9 0 10 1.888 41.2 77.7 77.1 0 13 1.943 74.5 39.6 41.5 87.8 0 15 1.949 77.4 42.4 92.9 43.3 73.6 25 34. 0.4332 0.2826 -0.1756 1.000 3.32 0 CL1 2.997 0 CL2 1.237 66.1 0 P4 1.993 114.9 72.3 0 P5 2.008 111.2 71.8 99.9 0 9 1.408 6.1 72.1 117.5 115.1 0 20 1.705 60.6 40.4 110.2 52.0 65.6 26 34. 0.2487 0.0604 0.3278 1.000 1.58 0 P3 2.687 0 1 1.148 18.0 0 11 0.814 75.6 93.5 0 29 1.500 64.3 79.9 37.7 27 33. 0.4480 0.3592 0.1233 1.000 4.01 0 CL1 1.108 0 CL2 2.414 94.9 0 P3 3.204 57.5 56.6 0 P7 1.817 79.7 166.3 110.5 0 9 1.139 91.1 31.7 79.1 159.2 0 14 1.000 141.2 118.6 158.1 71.4 107.0 28 32. 0.3403 0.3324 -0.1147 1.000 3.01 0 CL2 1.168 0 P3 2.441 92.6 0 P4 1.890 77.7 150.4 0 4 1.036 93.9 28.4 171.6 0 20 2.013 27.0 76.9 102.1 69.6 0 21 0.831 64.3 117.1 84.0 92.2 56.1 29 32. 0.2881 0.1364 0.4544 1.000 2.28 0 P3 2.445 0 1 1.722 41.8 0 11 0.990 88.1 57.1 0 26 1.500 82.1 41.0 30.2 30 30. 0.4491 -0.0813 0.5370 1.000 2.39 0 P6 2.553 0 33 1.990 37.3 31 30. 0.4398 0.5853 -0.1521 1.000 4.75 0 P4 2.085 9 P7 1.893 120.6 32 29. 0.0555 0.2288 0.8581 1.000 1.59 0 7 1.253 0 15 1.201 68.2 0 17 0.870 115.7 59.0 33 29. 0.4811 0.1182 0.5035 1.000 3.46 0 P6 1.547 0 P7 3.193 70.5 0 19 1.968 65.4 30.3 0 23 1.559 58.2 80.7 51.6 0 30 1.990 91.5 151.7 122.5 71.2 Atom Code x y z Height Symmetry transformation P4 1 0.3845 0.4399 0.7217 4.49 0.0000+X 0.0000+Y 1.0000+Z P4 2 0.6155 0.5601 0.2217 6.06 1.0000-X 1.0000-Y 0.5000+Z P5 3 0.3932 0.1066 0.7251 3.04 0.0000+X 0.0000+Y 1.0000+Z P5 4 0.6068 -0.1066 0.2251 2.99 1.0000-X 0.0000-Y 0.5000+Z P5 5 0.1068 0.6066 0.2251 3.07 0.5000-X 0.5000+Y 0.5000+Z P6 6 0.5202 -0.1010 -0.1990 2.11 1.0000-X 0.0000-Y -0.5000+Z P6 7 0.5202 -0.1010 0.8010 2.97 1.0000-X 0.0000-Y 0.5000+Z P6 8 0.0202 0.6010 0.8010 2.99 0.5000-X 0.5000+Y 0.5000+Z P7 9 0.5207 0.5671 -0.1764 5.15 1.0000-X 1.0000-Y -0.5000+Z P7 10 0.0207 -0.0671 0.8236 0.00 0.5000-X -0.5000+Y 0.5000+Z 14 11 0.5187 0.5771 0.5908 5.84 1.0000-X 1.0000-Y 0.5000+Z 15 12 0.4214 0.7571 0.2209 5.73 0.5000-X 0.5000+Y -0.5000+Z 17 13 0.4626 -0.2231 0.2762 1.61 0.5000-X -0.5000+Y -0.5000+Z 17 14 0.4626 0.7769 0.2762 6.12 0.5000-X 0.5000+Y -0.5000+Z 18 15 0.3221 0.4387 -0.5868 2.97 0.0000+X 0.0000+Y -1.0000+Z 19 16 0.4388 0.2727 -0.6213 2.92 0.0000+X 0.0000+Y -1.0000+Z 22 17 0.2781 -0.1137 -0.2874 0.46 0.5000-X -0.5000+Y -0.5000+Z 23 18 0.4233 0.1058 -0.6003 2.09 0.0000+X 0.0000+Y -1.0000+Z 24 19 0.3605 -0.0972 0.2360 1.50 0.5000-X -0.5000+Y -0.5000+Z 25 20 0.5668 0.7174 0.3244 6.55 1.0000-X 1.0000-Y 0.5000+Z 29 21 0.2881 0.1364 -0.5456 1.43 0.0000+X 0.0000+Y -1.0000+Z 30 22 0.4491 -0.0813 -0.4630 1.53 0.0000+X 0.0000+Y -1.0000+Z 30 23 0.5509 0.0813 0.0370 3.33 1.0000-X 0.0000-Y -0.5000+Z 31 24 0.5602 0.4147 0.3479 5.16 1.0000-X 1.0000-Y 0.5000+Z 32 25 0.4445 0.7288 0.3581 5.86 0.5000-X 0.5000+Y -0.5000+Z 33 26 0.4811 0.1182 -0.4965 2.60 0.0000+X 0.0000+Y -1.0000+Z 33 27 0.5189 -0.1182 0.0035 2.20 1.0000-X 0.0000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2006src0699 finished at 11:07:03 Total CPU time: 3.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++