+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007jmw001 started at 14:15:54 on 30 Jan 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007jmw001 in P2(1)2(1)2(1) CELL 0.71073 4.9510 7.8949 18.7417 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0003 0.0007 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O S UNIT 28 32 12 4 V = 732.57 At vol = 16.6 F(000) = 360.0 mu = 0.39 mm-1 Max single Patterson vector = 90.3 cell wt = 688.78 rho = 1.561 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 7228 Reflections read, of which 54 rejected Maximum h, k, l and 2-Theta = 6. 10. 24. 55.11 1023 Unique reflections, of which 986 observed R(int) = 0.0438 R(sigma) = 0.0304 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) 1. 12. 21. 35. 39. 46. 31. 43. 58. 84. 106. 168. 240. N(measured) 1. 12. 21. 36. 39. 46. 32. 43. 58. 84. 108. 174. 252. N(theory) 3. 12. 21. 36. 39. 46. 32. 43. 58. 84. 108. 174. 252. 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 = 2071 / 5115 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 327 266 212 158 121 96 73 56 41 28 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.000 1.010 0.661 0.713 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR 2007jmw001 in P2(1)2(1)2(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 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 93 mtpr 40 mnqr 10 TREF np 256. nE 127 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -17 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 93 Reflections and 857. unique TPR for phase annealing 127 Phases refined using 2112. unique TPR 140 Reflections and 2534. unique TPR for R(alpha) 0.0 seconds CPU time 432 Unique negative quartets found, 432 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2410 / 10919 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 0 1.511 0.01 0 4 10 2.020 0.17 2 0 10 1.772 0.10 0 6 8 1.737 0.24 2 0 16 1.763 0.51 0 6 2 1.476 0.38 0 2 8 1.353 0.46 0 4 2 1.254 0.85 2 6 0 1.347 0.37 Expected value of Sigma-1 = 0.762 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 1 9 1.925 90 or 270 at random 0 1 13 2.180 90 or 270 at random 0 5 4 2.036 90 or 270 at random 0 4 0 1.511 180 sigma-1 = 0.007 0 4 10 2.020 180 sigma-1 = 0.172 1 1 3 1.607 random phase 2 0 10 1.772 180 sigma-1 = 0.097 1 0 3 1.578 90 or 270 at random 1 0 2 1.334 0 or 180 at random 1 2 4 1.367 random phase 2 3 4 1.479 random phase 3 3 3 1.388 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 89 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2907 / 37814 0.0 seconds CPU time STRUCTURE SOLUTION for 2007jmw001 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.12344 Ralpha 0.075 0.301 0.199 0.064 0.205 0.065 0.144 0.046 0.834 0.180 0.055 0.060 0.061 0.383 0.316 0.389 0.049 0.056 0.071 0.509 Nqual -0.428-0.123 0.199-0.283 0.010-0.306-0.268-0.545-0.247 0.264-0.281-0.410-0.231-0.033 0.188-0.565-0.607-0.453-0.320 0.004 Mabs 0.970 0.691 0.796 1.148 0.779 1.149 0.873 1.144 0.528 0.846 1.085 1.146 1.064 0.660 0.705 0.647 1.160 1.161 0.986 0.609 Phase annealing cycle: 2 Beta = 0.13715 Ralpha 0.038 0.294 0.116 0.044 0.071 0.038 0.063 0.042 0.716 0.219 0.036 0.044 0.039 0.332 0.367 0.094 0.040 0.038 0.041 0.385 Nqual -0.658-0.490-0.354-0.574-0.348-0.578-0.441-0.594-0.512-0.248-0.605-0.677-0.547-0.426-0.149-0.505-0.646-0.687-0.599-0.461 Mabs 1.120 0.689 0.893 1.089 1.022 1.075 1.037 1.094 0.555 0.777 1.088 1.083 1.123 0.704 0.673 0.912 1.087 1.096 1.087 0.662 Phase annealing cycle: 3 Beta = 0.15239 Ralpha 0.042 0.284 0.080 0.043 0.052 0.039 0.046 0.042 0.566 0.203 0.044 0.045 0.039 0.132 0.308 0.047 0.040 0.039 0.041 0.257 Nqual -0.648-0.519-0.343-0.598-0.469-0.585-0.640-0.652-0.433-0.258-0.650-0.678-0.664-0.483-0.220-0.658-0.686-0.656-0.599-0.578 Mabs 1.112 0.695 1.002 1.099 1.086 1.100 1.115 1.117 0.596 0.798 1.113 1.100 1.113 0.884 0.704 1.110 1.100 1.092 1.112 0.733 Phase annealing cycle: 4 Beta = 0.16932 Ralpha 0.040 0.306 0.061 0.043 0.042 0.040 0.045 0.042 0.487 0.202 0.042 0.039 0.039 0.037 0.316 0.044 0.040 0.037 0.039 0.134 Nqual -0.648-0.566-0.422-0.621-0.513-0.622-0.653-0.694-0.324-0.213-0.682-0.691-0.677-0.614-0.360-0.609-0.711-0.680-0.608-0.484 Mabs 1.119 0.687 1.065 1.099 1.102 1.122 1.120 1.125 0.624 0.792 1.112 1.104 1.117 1.089 0.692 1.105 1.103 1.105 1.102 0.852 Phase annealing cycle: 5 Beta = 0.18814 Ralpha 0.040 0.293 0.055 0.043 0.037 0.041 0.045 0.043 0.390 0.217 0.039 0.039 0.038 0.042 0.348 0.041 0.043 0.042 0.040 0.058 Nqual -0.643-0.506-0.470-0.610-0.586-0.636-0.664-0.650-0.332-0.280-0.669-0.671-0.660-0.630-0.295-0.652-0.668-0.698-0.620-0.476 Mabs 1.109 0.695 1.105 1.105 1.099 1.124 1.131 1.124 0.672 0.782 1.114 1.113 1.100 1.096 0.682 1.107 1.111 1.109 1.114 1.058 Phase annealing cycle: 6 Beta = 0.20904 Ralpha 0.037 0.229 0.055 0.046 0.043 0.040 0.042 0.042 0.348 0.176 0.038 0.041 0.040 0.043 0.267 0.042 0.043 0.042 0.038 0.045 Nqual -0.681-0.424-0.471-0.618-0.576-0.614-0.670-0.695-0.387-0.277-0.701-0.695-0.691-0.682-0.373-0.695-0.689-0.681-0.657-0.624 Mabs 1.110 0.733 1.137 1.115 1.108 1.119 1.113 1.126 0.709 0.824 1.114 1.116 1.121 1.109 0.725 1.125 1.112 1.119 1.123 1.127 Phase annealing cycle: 7 Beta = 0.23227 Ralpha 0.043 0.208 0.055 0.046 0.042 0.041 0.040 0.042 0.290 0.203 0.040 0.043 0.040 0.043 0.295 0.042 0.042 0.042 0.040 0.043 Nqual -0.668-0.433-0.489-0.616-0.593-0.612-0.673-0.667-0.349-0.271-0.708-0.689-0.709-0.667-0.392-0.680-0.691-0.701-0.654-0.678 Mabs 1.127 0.755 1.126 1.119 1.117 1.123 1.127 1.133 0.736 0.801 1.115 1.129 1.120 1.126 0.722 1.124 1.118 1.118 1.129 1.116 Phase annealing cycle: 8 Beta = 0.25807 Ralpha 0.043 0.216 0.043 0.047 0.039 0.043 0.041 0.042 0.257 0.215 0.039 0.043 0.042 0.040 0.295 0.042 0.044 0.042 0.039 0.041 Nqual -0.704-0.482-0.625-0.612-0.619-0.595-0.657-0.698-0.263-0.280-0.678-0.691-0.669-0.695-0.383-0.650-0.691-0.681-0.637-0.709 Mabs 1.121 0.751 1.111 1.124 1.122 1.120 1.123 1.124 0.769 0.791 1.122 1.124 1.126 1.103 0.728 1.127 1.110 1.135 1.125 1.107 Phase annealing cycle: 9 Beta = 0.28675 Ralpha 0.043 0.233 0.041 0.047 0.041 0.045 0.044 0.043 0.226 0.209 0.040 0.042 0.043 0.042 0.271 0.043 0.043 0.043 0.039 0.043 Nqual -0.675-0.556-0.658-0.599-0.622-0.606-0.655-0.653-0.388-0.219-0.685-0.698-0.682-0.680-0.371-0.650-0.702-0.696-0.628-0.709 Mabs 1.127 0.741 1.100 1.122 1.125 1.119 1.128 1.128 0.773 0.820 1.114 1.125 1.131 1.116 0.741 1.126 1.113 1.127 1.129 1.115 Phase annealing cycle: 10 Beta = 0.31861 Ralpha 0.043 0.194 0.040 0.047 0.041 0.043 0.041 0.042 0.214 0.187 0.037 0.043 0.043 0.041 0.289 0.043 0.043 0.040 0.039 0.041 Nqual -0.664-0.512-0.667-0.601-0.592-0.645-0.667-0.697-0.465-0.242-0.704-0.705-0.677-0.679-0.345-0.644-0.677-0.683-0.643-0.717 Mabs 1.122 0.762 1.103 1.127 1.123 1.139 1.116 1.115 0.782 0.830 1.114 1.128 1.132 1.121 0.727 1.125 1.110 1.123 1.119 1.111 Phase refinement cycle: 1 Ralpha 0.097 0.783 0.092 0.098 0.093 0.092 0.098 0.092 0.621 0.514 0.095 0.094 0.096 0.099 0.774 0.099 0.094 0.094 0.092 0.093 Nqual -0.715-0.281-0.765-0.689-0.711-0.735-0.721-0.741 0.031 0.194-0.742-0.746-0.730-0.752-0.145-0.727-0.735-0.738-0.735-0.764 Mabs 0.892 0.539 0.890 0.890 0.895 0.894 0.886 0.893 0.580 0.615 0.891 0.893 0.889 0.883 0.544 0.887 0.895 0.891 0.888 0.890 Phase refinement cycle: 2 Ralpha 0.053 0.185 0.054 0.053 0.055 0.055 0.054 0.054 0.171 0.168 0.053 0.054 0.054 0.054 0.255 0.055 0.053 0.053 0.053 0.055 Nqual -0.867-0.185-0.869-0.852-0.854-0.851-0.878-0.875 0.381 0.228-0.869-0.880-0.872-0.894-0.098-0.860-0.870-0.866-0.856-0.862 Mabs 1.191 0.857 1.196 1.198 1.195 1.194 1.188 1.194 0.849 0.870 1.189 1.193 1.195 1.190 0.774 1.206 1.189 1.199 1.200 1.195 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 810089. 0.140 -0.583 0.039 0.917 0.168 -++-- ++-- 1953293. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1377857. 0.051 -0.864 0.974 1.139 0.051 ----+ -++- 597829. 0.053 -0.831 0.974 1.154 0.053 ----+ -++- 891993. 0.053 -0.830 0.974 1.154 0.053 ----+ -++- 265661. 0.044 -0.845 0.974 1.139 0.044 ----+ -++- 1328305. 0.049 -0.829 0.974 1.144 0.049 ----+ -++- 350069. 0.186 0.101 0.471 0.819 0.911 ---+- +--- 1750345. 0.178 0.130 0.812 0.841 0.953 ---+- --+- 363117. 0.046 -0.851 0.974 1.136 0.046 ----+ -++- 1815585. 0.051 -0.853 0.974 1.148 0.051 ----+ -++- 689317. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 1349433. 0.047 -0.828 0.974 1.153 0.047 ----+ -++- 455709. 0.290 -0.152 -0.206 0.746 0.648 +---- +--+ 181393. 0.051 -0.849 0.974 1.152 0.051 ----+ -++- 906965. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 340521. 0.051 -0.855 0.974 1.145 0.051 ----+ -++- 1702605. 0.049 -0.845 0.974 1.143 0.049 ----+ -++- 124417. 0.053 -0.848 0.974 1.153 0.053 ----+ -++- 622085. 0.050 -0.858 0.974 1.144 0.050 ----+ -++- 1013273. 0.210 -0.515 0.465 0.777 0.265 -+--+ -+-- 872061. 0.088 -0.817 0.200 1.017 0.088 +---+ -++- 166001. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 830005. 0.050 -0.861 0.974 1.141 0.050 ----+ -++- 2052873. 0.259 -0.271 -0.206 0.764 0.489 +---- +--+ 1875757. 0.069 -0.726 0.974 1.116 0.069 ----+ -++- 990177. 0.049 -0.840 0.974 1.139 0.049 ----+ -++- 756581. 0.051 -0.848 0.974 1.163 0.051 ----+ -++- 1685753. 0.183 0.119 0.743 0.839 0.938 ---++ +-+- 40157. 0.051 -0.856 0.974 1.142 0.051 ----+ -++- 200785. 0.127 -0.422 -0.415 0.904 0.234 +-++- -+++ 852921. 0.051 -0.854 0.974 1.146 0.051 ----+ -++- 384225. 0.051 -0.846 0.974 1.151 0.051 ----+ -++- 1586817. 0.052 -0.858 0.974 1.143 0.052 ----+ -++- 1696517. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 1217017. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 1009445. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 303605. 0.052 -0.858 0.974 1.143 0.052 ----+ -++- 170201. 0.049 -0.830 0.974 1.152 0.049 ----+ -++- 15369. 0.052 -0.834 0.974 1.146 0.052 ----+ -++- 984441. 0.052 -0.837 0.974 1.152 0.052 ----+ -++- 2017025. 0.052 -0.837 0.974 1.152 0.052 ----+ -++- 1219837. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1135797. 0.049 -0.845 0.974 1.143 0.049 ----+ -++- 1065297. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 252273. 0.047 -0.826 0.974 1.147 0.047 ----+ -++- 1261365. 0.053 -0.837 0.974 1.152 0.053 ----+ -++- 1955161. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 887205. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 410665. 0.049 -0.845 0.974 1.143 0.049 ----+ -++- 1316197. 0.051 -0.856 0.974 1.142 0.051 ----+ -++- 905613. 0.052 -0.837 0.974 1.152 0.052 ----+ -++- 1187309. 0.048 -0.854 0.974 1.137 0.048 ----+ -++- 866769. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1121869. 0.049 -0.827 0.974 1.153 0.049 ----+ -++- 1773469. 0.044 -0.845 0.974 1.139 0.044 ----+ -++- 1878017. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 177441. 0.044 -0.845 0.974 1.139 0.044* ----+ -++- 1447645. 0.046 -0.850 0.974 1.136 0.046 ----+ -++- 1229893. 0.049 -0.842 0.974 1.143 0.049 ----+ -++- 1874237. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 333761. 0.051 -0.864 0.974 1.139 0.051 ----+ -++- 1387197. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1073433. 0.052 -0.858 0.974 1.143 0.052 ----+ -++- 214973. 0.050 -0.860 0.974 1.142 0.050 ----+ -++- 1330473. 0.052 -0.835 0.974 1.152 0.052 ----+ -++- 943293. 0.052 -0.855 0.974 1.146 0.052 ----+ -++- 603709. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 360909. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 2063305. 0.052 -0.841 0.974 1.150 0.052 ----+ -++- 1720081. 0.053 -0.838 0.974 1.152 0.053 ----+ -++- 1927917. 0.050 -0.843 0.974 1.146 0.050 ----+ -++- 701985. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 1100621. 0.049 -0.840 0.974 1.139 0.049 ----+ -++- 235029. 0.052 -0.855 0.974 1.143 0.052 ----+ -++- 807901. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 556725. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1412773. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 1292065. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 457529. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 1140665. 0.051 -0.849 0.974 1.152 0.051 ----+ -++- 1617613. 0.044 -0.845 0.974 1.139 0.044 ----+ -++- 1349797. 0.050 -0.862 0.974 1.151 0.050 ----+ -++- 1503317. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 395677. 0.052 -0.858 0.974 1.143 0.052 ----+ -++- 2029093. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 180861. 0.051 -0.847 0.974 1.145 0.051 ----+ -++- 568021. 0.051 -0.855 0.974 1.145 0.051 ----+ -++- 123529. 0.048 -0.855 0.974 1.148 0.048 ----+ -++- 1415309. 0.049 -0.852 0.974 1.153 0.049 ----+ -++- 1223541. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 1123529. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 825249. 0.050 -0.830 0.974 1.150 0.050 ----+ -++- 1018433. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 991073. 0.049 -0.832 0.974 1.149 0.049 ----+ -++- 1620313. 0.052 -0.860 0.974 1.143 0.052 ----+ -++- 1404549. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1229737. 0.049 -0.849 0.974 1.147 0.049 ----+ -++- 183389. 0.050 -0.829 0.974 1.150 0.050 ----+ -++- 1826773. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 2023965. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 1383297. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 945661. 0.053 -0.846 0.974 1.153 0.053 ----+ -++- 1498117. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 183361. 0.052 -0.841 0.974 1.150 0.052 ----+ -++- 872941. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1467493. 0.050 -0.867 0.974 1.146 0.050 ----+ -++- 882437. 0.046 -0.833 0.974 1.140 0.046 ----+ -++- 2001245. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 390421. 0.047 -0.827 0.974 1.153 0.047 ----+ -++- 1013449. 0.051 -0.856 0.974 1.142 0.051 ----+ -++- 221921. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 1890493. 0.052 -0.855 0.974 1.142 0.052 ----+ -++- 1047881. 0.048 -0.852 0.974 1.149 0.048 ----+ -++- 1849477. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 1109605. 0.052 -0.840 0.974 1.149 0.052 ----+ -++- 1760641. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 422541. 0.044 -0.845 0.974 1.138 0.044 ----+ -++- 1173429. 0.051 -0.855 0.974 1.143 0.051 ----+ -++- 113441. 0.044 -0.845 0.974 1.139 0.044 ----+ -++- 594033. 0.046 -0.851 0.974 1.136 0.046 ----+ -++- 422185. 0.054 -0.841 0.974 1.155 0.054 ----+ -++- 1143929. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 2072749. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 812129. 0.053 -0.831 0.974 1.152 0.053 ----+ -++- 1031201. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 74721. 0.050 -0.829 0.974 1.150 0.050 ----+ -++- 1340501. 0.048 -0.829 0.974 1.143 0.048 ----+ -++- 411049. 0.051 -0.855 0.974 1.143 0.051 ----+ -++- 2055245. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 1887617. 0.049 -0.847 0.974 1.149 0.049 ----+ -++- 1049477. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1053081. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1071101. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 1161201. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 1611701. 0.049 -0.843 0.974 1.142 0.049 ----+ -++- 136033. 0.052 -0.838 0.974 1.152 0.052 ----+ -++- 1303673. 0.053 -0.837 0.974 1.151 0.053 ----+ -++- 226909. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1134545. 0.051 -0.846 0.974 1.151 0.051 ----+ -++- 1478421. 0.048 -0.839 0.974 1.140 0.048 ----+ -++- 1100649. 0.052 -0.858 0.974 1.144 0.052 ----+ -++- 1308941. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 253249. 0.053 -0.837 0.974 1.152 0.053 ----+ -++- 39769. 0.052 -0.856 0.974 1.142 0.052 ----+ -++- 198845. 0.046 -0.834 0.974 1.141 0.046 ----+ -++- 994225. 0.046 -0.834 0.974 1.141 0.046 ----+ -++- 776821. 0.046 -0.851 0.974 1.136 0.046 ----+ -++- 546157. 0.052 -0.855 0.974 1.143 0.052 ----+ -++- 1071013. 0.047 -0.849 0.974 1.143 0.047 ----+ -++- 1609501. 0.052 -0.858 0.974 1.143 0.052 ----+ -++- 1756049. 0.049 -0.846 0.974 1.140 0.049 ----+ -++- 992701. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 1225949. 0.052 -0.834 0.974 1.148 0.052 ----+ -++- 824013. 0.053 -0.846 0.974 1.153 0.053 ----+ -++- 1971305. 0.048 -0.853 0.974 1.149 0.048 ----+ -++- 416933. 0.044 -0.844 0.974 1.138 0.044 ----+ -++- 1139557. 0.050 -0.845 0.974 1.146 0.050 ----+ -++- 355657. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 502817. 0.051 -0.846 0.974 1.162 0.051 ----+ -++- 1467917. 0.052 -0.834 0.974 1.159 0.052 ----+ -++- 800557. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 1935441. 0.052 -0.834 0.974 1.148 0.052 ----+ -++- 1784977. 0.049 -0.846 0.974 1.144 0.049 ----+ -++- 1048129. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 2084665. 0.046 -0.833 0.974 1.140 0.046 ----+ -++- 584233. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 1691073. 0.052 -0.824 0.974 1.157 0.052 ----+ -++- 1336625. 0.048 -0.851 0.974 1.148 0.048 ----+ -++- 1879221. 0.050 -0.861 0.974 1.141 0.050 ----+ -++- 437537. 0.052 -0.834 0.974 1.148 0.052 ----+ -++- 178949. 0.049 -0.840 0.974 1.139 0.049 ----+ -++- 21601. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 380585. 0.049 -0.842 0.974 1.143 0.049 ----+ -++- 1611337. 0.049 -0.830 0.974 1.153 0.049 ----+ -++- 1589949. 0.048 -0.853 0.974 1.149 0.048 ----+ -++- 267325. 0.053 -0.838 0.974 1.152 0.053 ----+ -++- 574509. 0.051 -0.845 0.974 1.147 0.051 ----+ -++- 279421. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 1373193. 0.046 -0.833 0.974 1.140 0.046 ----+ -++- 90533. 0.052 -0.837 0.974 1.152 0.052 ----+ -++- 76117. 0.052 -0.858 0.974 1.144 0.052 ----+ -++- 1779813. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1334633. 0.053 -0.837 0.974 1.152 0.053 ----+ -++- 760021. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1584861. 0.053 -0.837 0.974 1.152 0.053 ----+ -++- 1564337. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 2043877. 0.053 -0.838 0.974 1.152 0.053 ----+ -++- 939945. 0.054 -0.845 0.974 1.153 0.054 ----+ -++- 459065. 0.051 -0.844 0.974 1.147 0.051 ----+ -++- 630785. 0.048 -0.853 0.974 1.149 0.048 ----+ -++- 251573. 0.051 -0.853 0.974 1.148 0.051 ----+ -++- 1315325. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1295889. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 312357. 0.047 -0.828 0.974 1.153 0.047 ----+ -++- 282309. 0.052 -0.840 0.974 1.150 0.052 ----+ -++- 282357. 0.050 -0.850 0.974 1.149 0.050 ----+ -++- 187989. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1734193. 0.051 -0.861 0.974 1.152 0.051 ----+ -++- 1977397. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 346197. 0.048 -0.853 0.974 1.149 0.048 ----+ -++- 2061289. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1342457. 0.045 -0.855 0.974 1.139 0.045 ----+ -++- 1205013. 0.050 -0.829 0.974 1.149 0.050 ----+ -++- 116233. 0.046 -0.833 0.974 1.140 0.046 ----+ -++- 654297. 0.044 -0.845 0.974 1.139 0.044 ----+ -++- 1526053. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 1455049. 0.049 -0.845 0.974 1.143 0.049 ----+ -++- 1768433. 0.050 -0.829 0.974 1.149 0.050 ----+ -++- 165125. 0.051 -0.856 0.974 1.143 0.051 ----+ -++- 213721. 0.048 -0.839 0.974 1.139 0.048 ----+ -++- 1174333. 0.052 -0.841 0.974 1.150 0.052 ----+ -++- 986665. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 1070329. 0.047 -0.844 0.974 1.141 0.047 ----+ -++- 266317. 0.052 -0.856 0.974 1.146 0.052 ----+ -++- 1830761. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 392533. 0.046 -0.850 0.974 1.137 0.046 ----+ -++- 1770377. 0.052 -0.854 0.974 1.146 0.052 ----+ -++- 1777309. 0.052 -0.838 0.974 1.152 0.052 ----+ -++- 1875181. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1211677. 0.052 -0.842 0.974 1.148 0.052 ----+ -++- 453101. 0.052 -0.856 0.974 1.142 0.052 ----+ -++- 1769501. 0.048 -0.829 0.974 1.144 0.048 ----+ -++- 1920057. 0.046 -0.851 0.974 1.136 0.046 ----+ -++- 14521. 0.051 -0.864 0.974 1.139 0.051 ----+ -++- 866409. 0.049 -0.828 0.974 1.151 0.049 ----+ -++- 791989. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 300401. 0.052 -0.839 0.974 1.151 0.052 ----+ -++- 1222961. 0.052 -0.841 0.974 1.150 0.052 ----+ -++- 1018649. 0.052 -0.824 0.974 1.157 0.052 ----+ -++- 1218569. 0.051 -0.864 0.974 1.139 0.051 ----+ -++- 219233. 0.051 -0.850 0.974 1.149 0.051 ----+ -++- 293445. 0.049 -0.846 0.974 1.144 0.049 ----+ -++- 2023973. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 1044669. 0.051 -0.864 0.974 1.139 0.051 ----+ -++- 457245. 0.052 -0.840 0.974 1.150 0.052 ----+ -++- 90077. 0.054 -0.846 0.974 1.153 0.054 ----+ -++- 316741. 0.046 -0.851 0.974 1.137 0.046 ----+ -++- 264133. 0.046 -0.840 0.974 1.147 0.046 ----+ -++- 1695737. 0.046 -0.852 0.974 1.137 0.046 ----+ -++- 1234889. 0.047 -0.850 0.974 1.144 0.047 ----+ -++- 2029453. 0.046 -0.851 0.974 1.136 0.046 ----+ -++- 450385. 0.052 -0.842 0.974 1.148 0.052 ----+ -++- 1725329. 0.052 -0.860 0.974 1.143 0.052 ----+ -++- 2002345. 0.053 -0.846 0.974 1.153 0.053 ----+ -++- 1998901. 0.052 -0.835 0.974 1.148 0.052 ----+ -++- 394497. 0.050 -0.830 0.974 1.149 0.050 ----+ -++- 1438733. 0.049 -0.829 0.974 1.144 0.049 ----+ -++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 239 0.060 - 0.080 1 0.080 - 0.100 1 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 1 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 1 0.240 - 0.260 0 0.260 - 0.280 1 0.280 - 0.300 0 0.300 - 0.320 1 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 1 0.420 - 0.440 1 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 1 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 8 256. Phase sets refined - best is code 177441. with CFOM = 0.0439 0.9 seconds CPU time Tangent expanded to 326 out of 327 E greater than 1.200 Highest memory used = 1454 / 3262 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 8 GRID -5.000 -2 -2 5.000 2 2 E-Fourier for 2007jmw001 in P2(1)2(1)2(1) Maximum = 453.47, minimum = -85.97 highest memory used = 8718 / 5815 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.1705 0.3533 0.7029 1.0000 453.5 Peak list optimization RE = 0.161 for 11 surviving atoms and 327 E-values Highest memory used = 1533 / 2943 0.0 seconds CPU time E-Fourier for 2007jmw001 in P2(1)2(1)2(1) Maximum = 477.66, minimum = -98.13 highest memory used = 8726 / 5832 0.0 seconds CPU time Peak list optimization RE = 0.148 for 11 surviving atoms and 327 E-values Highest memory used = 1541 / 2943 0.0 seconds CPU time E-Fourier for 2007jmw001 in P2(1)2(1)2(1) Maximum = 481.36, minimum = -56.30 highest memory used = 8726 / 5832 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 5 6 15 15 12 12 13 5 1 3 16 6 9 14 4 8 2 10 11 S1 S1 7 17 14 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.1705 0.3533 0.7029 1.000 3.56 0 4 2.544 0 7 1.758 62.2 0 8 1.722 29.0 91.0 0 9 2.793 57.1 119.2 28.3 0 10 2.583 30.2 32.0 59.1 87.3 0 11 1.137 48.7 51.9 68.2 87.1 41.6 0 17 2.148 85.2 23.3 113.7 142.0 55.1 68.6 5 14 2.904 123.8 91.2 124.9 120.8 110.2 142.6 74.5 1 189. -0.0441 0.7059 0.5656 1.000 2.56 0 4 1.439 0 5 1.359 109.3 0 13 1.224 108.0 103.5 0 14 1.885 74.0 43.9 90.7 0 15 1.863 126.5 123.1 52.5 140.3 0 16 1.801 99.6 45.2 64.6 31.8 109.0 2 181. 0.3759 0.8245 0.6626 1.000 3.32 0 6 1.409 0 10 1.399 109.5 0 14 1.994 67.2 72.3 3 157. -0.1493 0.2798 0.5291 1.000 3.62 0 9 1.405 0 12 1.636 99.9 4 136. 0.0730 0.6021 0.6206 1.000 2.98 0 S1 2.544 0 1 1.439 161.9 0 8 1.331 38.8 123.2 0 10 1.338 76.5 121.5 115.0 0 11 1.987 25.5 157.7 56.6 66.0 0 14 2.033 128.4 63.1 136.9 72.0 134.9 5 132. 0.0129 0.8712 0.5791 1.000 2.23 0 1 1.359 0 6 1.535 113.8 0 13 2.030 35.9 146.9 0 14 1.306 90.0 86.1 82.2 0 16 1.280 86.0 129.5 55.9 46.1 6 15 1.720 85.7 70.0 109.2 151.3 160.5 6 131. 0.3104 0.9040 0.5976 1.000 3.26 0 2 1.409 0 5 1.535 109.9 0 14 1.946 70.9 42.0 4 12 1.896 157.3 92.6 129.6 6 15 1.873 143.5 59.6 100.4 51.5 7 128. 0.3564 0.5405 0.7158 1.000 3.70 0 S1 1.758 0 10 1.434 107.6 0 11 1.384 40.3 84.3 0 17 0.875 104.3 147.1 126.5 8 127. -0.0169 0.4478 0.6365 1.000 2.95 0 S1 1.722 0 4 1.331 112.3 0 9 1.516 119.1 127.8 0 11 1.675 39.1 81.9 136.3 9 118. -0.2238 0.3432 0.5964 1.000 2.66 0 S1 2.793 0 3 1.405 117.9 0 8 1.516 32.6 117.5 10 118. 0.2674 0.6609 0.6635 1.000 3.33 0 S1 2.583 0 2 1.399 160.5 0 4 1.338 73.2 126.1 0 7 1.434 40.4 120.1 113.7 0 11 1.891 23.5 152.0 73.7 46.7 11 57. 0.3037 0.4225 0.6630 1.000 4.19 0 S1 1.137 0 4 1.987 105.8 0 7 1.384 87.9 85.1 0 8 1.675 72.7 41.5 108.1 0 10 1.891 114.9 40.3 49.0 78.0 0 17 2.030 80.0 105.1 20.3 122.2 68.9 12 52. -0.1384 0.4566 0.4837 1.000 3.46 0 3 1.636 0 15 1.638 130.5 3 6 1.896 155.3 63.5 13 51. -0.2900 0.6988 0.5715 1.000 1.51 0 1 1.224 0 5 2.030 40.6 0 15 1.480 86.5 107.1 0 16 1.687 74.5 38.9 140.6 14 50. -0.0215 0.8445 0.6473 1.000 1.69 0 1 1.885 0 2 1.994 97.5 0 4 2.033 42.9 74.6 0 5 1.306 46.1 91.5 83.2 0 6 1.946 78.6 41.9 85.1 51.9 0 16 1.014 69.5 156.8 104.3 65.6 115.2 15 49. -0.2932 0.6372 0.4969 1.000 2.19 0 1 1.863 0 12 1.638 92.8 0 13 1.480 41.0 115.1 2 5 1.720 162.4 95.9 143.3 3 6 1.873 121.5 65.0 161.4 50.4 16 48. -0.1941 0.8686 0.6200 1.000 1.08 0 1 1.801 0 5 1.280 48.8 0 13 1.687 40.9 85.1 0 14 1.014 78.7 68.3 111.1 17 46. 0.4452 0.5229 0.7554 1.000 3.86 0 S1 2.148 0 7 0.875 52.5 0 11 2.030 31.4 33.2 Atom Code x y z Height Symmetry transformation S1 1 -0.1705 0.8533 0.7971 0.00 0.0000-X 0.5000+Y 1.5000-Z 5 2 -0.4871 0.6288 0.4209 1.92 -0.5000+X 1.5000-Y 1.0000-Z 6 3 -0.1896 0.5960 0.4024 3.40 -0.5000+X 1.5000-Y 1.0000-Z 12 4 0.3616 1.0434 0.5163 3.62 0.5000+X 1.5000-Y 1.0000-Z 14 5 0.0215 0.3445 0.8527 1.92 0.0000-X -0.5000+Y 1.5000-Z 15 6 0.2068 0.8628 0.5031 3.59 0.5000+X 1.5000-Y 1.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007jmw001 finished at 14:15:55 Total CPU time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++