+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007may0006 started at 17:07:02 on 10 Jul 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007may0006 in P2(1)2(1)2(1) CELL 0.71073 7.3989 11.2007 20.2402 90.000 90.000 90.000 ZERR 7.00 0.0003 0.0004 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 N O UNIT 70 63 7 14 V = 1677.36 At vol = 18.4 F(000) = 644.0 mu = 0.09 mm-1 Max single Patterson vector = 16.7 cell wt = 1226.27 rho = 1.214 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 15593 Reflections read, of which 62 rejected Maximum h, k, l and 2-Theta = 9. 14. 26. 54.96 2215 Unique reflections, of which 1897 observed R(int) = 0.0778 R(sigma) = 0.0564 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) 8. 17. 47. 68. 82. 96. 72. 95. 115. 179. 243. 337. 419. N(measured) 8. 19. 49. 70. 85. 97. 73. 98. 119. 182. 248. 366. 564. N(theory) 12. 19. 49. 70. 85. 97. 73. 98. 119. 182. 248. 366. 564. 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 = 4196 / 11075 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 606 499 417 332 282 222 169 126 105 85 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.055 1.010 0.904 0.772 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2007may0006 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 133 mtpr 40 mnqr 10 TREF np 256. nE 206 kapscal 0.850 ntan 3 wn -0.709 FMAP code 8 PLAN npeaks -34 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 133 Reflections and 1501. unique TPR for phase annealing 206 Phases refined using 4875. unique TPR 255 Reflections and 7194. unique TPR for R(alpha) 0.1 seconds CPU time 1317 Unique negative quartets found, 1028 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 4142 / 22105 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 10 4.186 0.99 0 2 4 3.450 0.51 0 2 6 3.308 0.72 0 6 16 3.132 0.22 4 2 0 2.486 0.40 6 4 0 2.148 0.09 0 8 12 2.367 0.58 2 4 0 2.032 0.70 0 6 6 1.509 0.48 4 0 6 1.620 0.67 0 6 14 1.624 0.52 6 0 10 1.432 0.83 0 4 12 1.567 0.94 0 10 6 1.481 0.33 0 4 2 1.408 0.46 2 6 0 1.512 0.84 4 0 4 1.572 0.38 6 0 6 1.413 0.36 Expected value of Sigma-1 = 0.679 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 4 10 4.186 0 sigma-1 = 0.985 0 2 4 3.450 0 or 180 at random 1 0 2 2.204 0 or 180 at random 6 4 0 2.148 180 sigma-1 = 0.089 1 5 1 1.846 random phase 1 3 9 2.373 random phase 1 2 3 1.603 random phase 1 0 3 1.606 90 or 270 at random 1 2 5 1.645 random phase 1 1 4 1.700 random phase 6 0 10 1.432 0 sigma-1 = 0.832 3 4 2 1.641 random phase 0 4 12 1.567 0 sigma-1 = 0.941 1 4 11 1.838 random phase 2 6 0 1.512 0 sigma-1 = 0.845 3 1 1 1.425 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 195 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5746 / 61476 0.0 seconds CPU time STRUCTURE SOLUTION for 2007may0006 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.13527 Ralpha 0.163 0.148 0.131 0.135 0.279 0.136 0.110 0.084 0.180 0.114 0.168 0.218 0.146 0.097 0.103 0.134 0.104 0.150 0.208 0.189 Nqual -0.349-0.056-0.141-0.359-0.202-0.224 0.031-0.061-0.224-0.168-0.064-0.073-0.031-0.106-0.256-0.090-0.299-0.241 0.095-0.119 Mabs 0.858 0.854 0.854 0.865 0.730 0.847 0.932 0.928 0.814 0.859 0.821 0.761 0.867 0.881 0.896 0.900 0.913 0.850 0.800 0.857 Phase annealing cycle: 2 Beta = 0.15030 Ralpha 0.205 0.124 0.152 0.130 0.399 0.127 0.148 0.098 0.143 0.093 0.211 0.185 0.167 0.102 0.135 0.167 0.127 0.163 0.206 0.184 Nqual -0.479-0.437-0.359-0.437-0.419-0.501-0.443-0.379-0.376-0.442-0.360-0.401-0.322-0.539-0.536-0.322-0.527-0.480-0.262-0.265 Mabs 0.781 0.853 0.800 0.833 0.653 0.825 0.832 0.869 0.840 0.872 0.765 0.769 0.810 0.859 0.848 0.819 0.852 0.805 0.768 0.833 Phase annealing cycle: 3 Beta = 0.16700 Ralpha 0.174 0.137 0.149 0.093 0.318 0.096 0.145 0.097 0.130 0.085 0.200 0.134 0.166 0.097 0.143 0.146 0.135 0.154 0.209 0.165 Nqual -0.362-0.569-0.327-0.392-0.462-0.480-0.428-0.409-0.427-0.499-0.386-0.417-0.461-0.664-0.583-0.374-0.585-0.475-0.314-0.385 Mabs 0.818 0.833 0.818 0.893 0.691 0.868 0.848 0.880 0.846 0.895 0.776 0.824 0.825 0.869 0.860 0.847 0.835 0.827 0.764 0.851 Phase annealing cycle: 4 Beta = 0.18556 Ralpha 0.208 0.127 0.172 0.118 0.308 0.084 0.126 0.088 0.134 0.090 0.181 0.126 0.131 0.085 0.129 0.135 0.138 0.146 0.248 0.166 Nqual -0.581-0.490-0.358-0.437-0.640-0.589-0.330-0.467-0.628-0.541-0.514-0.298-0.466-0.649-0.571-0.398-0.641-0.386-0.289-0.403 Mabs 0.794 0.858 0.786 0.871 0.698 0.893 0.855 0.889 0.834 0.894 0.783 0.847 0.856 0.880 0.868 0.864 0.837 0.828 0.745 0.862 Phase annealing cycle: 5 Beta = 0.20617 Ralpha 0.180 0.122 0.155 0.107 0.264 0.083 0.099 0.083 0.116 0.090 0.090 0.120 0.131 0.077 0.128 0.137 0.127 0.134 0.235 0.161 Nqual -0.534-0.561-0.593-0.465-0.613-0.556-0.352-0.462-0.545-0.583-0.569-0.305-0.435-0.653-0.569-0.302-0.558-0.467-0.506-0.434 Mabs 0.818 0.857 0.816 0.867 0.727 0.909 0.892 0.903 0.872 0.897 0.878 0.848 0.865 0.895 0.862 0.898 0.868 0.851 0.771 0.881 Phase annealing cycle: 6 Beta = 0.22908 Ralpha 0.162 0.123 0.129 0.083 0.238 0.080 0.103 0.092 0.109 0.088 0.084 0.112 0.128 0.085 0.114 0.113 0.123 0.106 0.228 0.164 Nqual -0.488-0.569-0.549-0.459-0.676-0.592-0.372-0.564-0.552-0.596-0.581-0.294-0.412-0.688-0.587-0.367-0.623-0.457-0.545-0.433 Mabs 0.830 0.863 0.837 0.909 0.741 0.901 0.910 0.891 0.884 0.887 0.894 0.859 0.873 0.889 0.871 0.916 0.870 0.888 0.780 0.855 Phase annealing cycle: 7 Beta = 0.25453 Ralpha 0.147 0.109 0.154 0.074 0.265 0.076 0.082 0.084 0.095 0.072 0.073 0.084 0.128 0.077 0.123 0.127 0.117 0.107 0.195 0.158 Nqual -0.484-0.559-0.539-0.513-0.644-0.587-0.394-0.471-0.511-0.592-0.572-0.350-0.413-0.648-0.589-0.373-0.561-0.475-0.541-0.435 Mabs 0.844 0.882 0.811 0.905 0.722 0.901 0.913 0.904 0.908 0.908 0.917 0.894 0.878 0.899 0.869 0.900 0.882 0.892 0.799 0.848 Phase annealing cycle: 8 Beta = 0.28282 Ralpha 0.149 0.105 0.156 0.077 0.214 0.069 0.078 0.088 0.099 0.068 0.078 0.081 0.128 0.076 0.116 0.128 0.115 0.110 0.187 0.139 Nqual -0.488-0.505-0.511-0.554-0.663-0.570-0.409-0.525-0.536-0.556-0.653-0.359-0.416-0.616-0.596-0.452-0.518-0.513-0.492-0.453 Mabs 0.872 0.894 0.817 0.915 0.756 0.926 0.914 0.902 0.888 0.927 0.916 0.907 0.879 0.909 0.881 0.902 0.877 0.880 0.799 0.879 Phase annealing cycle: 9 Beta = 0.31424 Ralpha 0.136 0.101 0.124 0.073 0.190 0.066 0.076 0.075 0.105 0.073 0.065 0.077 0.121 0.066 0.126 0.132 0.103 0.099 0.186 0.126 Nqual -0.316-0.459-0.471-0.540-0.646-0.584-0.370-0.569-0.512-0.598-0.673-0.371-0.438-0.606-0.570-0.442-0.484-0.467-0.501-0.459 Mabs 0.910 0.901 0.858 0.918 0.782 0.936 0.932 0.923 0.909 0.930 0.936 0.926 0.885 0.929 0.882 0.918 0.905 0.908 0.814 0.896 Phase annealing cycle: 10 Beta = 0.34916 Ralpha 0.119 0.098 0.101 0.078 0.180 0.078 0.075 0.077 0.108 0.076 0.059 0.080 0.129 0.067 0.120 0.137 0.106 0.111 0.196 0.123 Nqual -0.344-0.468-0.456-0.538-0.595-0.589-0.360-0.593-0.524-0.598-0.670-0.435-0.493-0.595-0.555-0.429-0.527-0.466-0.544-0.518 Mabs 0.929 0.906 0.884 0.913 0.790 0.918 0.933 0.912 0.898 0.923 0.937 0.922 0.876 0.924 0.889 0.904 0.894 0.900 0.801 0.904 Phase refinement cycle: 1 Ralpha 0.316 0.354 0.414 0.347 0.625 0.342 0.304 0.350 0.365 0.323 0.306 0.327 0.425 0.337 0.387 0.323 0.395 0.396 0.604 0.340 Nqual 0.062-0.261-0.285-0.268-0.311-0.424-0.153-0.397-0.295-0.418-0.586-0.137-0.146-0.452-0.403 0.091-0.269-0.210-0.208 0.023 Mabs 0.716 0.667 0.641 0.673 0.580 0.667 0.697 0.666 0.660 0.681 0.678 0.679 0.642 0.667 0.655 0.716 0.649 0.649 0.586 0.705 Phase refinement cycle: 2 Ralpha 0.141 0.105 0.101 0.095 0.165 0.088 0.097 0.092 0.109 0.089 0.059 0.094 0.137 0.087 0.112 0.139 0.107 0.107 0.191 0.147 Nqual -0.053-0.275-0.166-0.250-0.226-0.475-0.140-0.471-0.265-0.466-0.720-0.057-0.010-0.523-0.332 0.114-0.210-0.226 0.037 0.041 Mabs 1.007 0.965 0.956 1.007 0.877 0.972 1.008 0.958 0.961 0.981 1.000 0.989 0.949 0.963 0.967 1.019 0.963 0.964 0.875 0.996 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.136 -0.207 0.509 0.964 0.388 +---- -+--+ --+-+ +++ 810089. 0.131 -0.340 0.435 0.919 0.267 ++++- -+-+- +-+++ +-- 1953293. 0.115 -0.216 0.516 0.918 0.357 +---+ +++-- -++-+ +-- 1377857. 0.104 -0.270 0.598 0.957 0.297 +---- -++-+ --+-+ +++ 597829. 0.172 -0.252 0.406 0.851 0.381 +---- +++-+ -++-+ -+- 891993. 0.101 -0.472 0.374 0.932 0.158 +++++ +++++ +++++ +++ 265661. 0.109 -0.285 0.598 0.958 0.288 +---- -++-+ --+-+ +++ 1328305. 0.104 -0.470 0.374 0.926 0.161 +++++ +++++ +++++ +++ 350069. 0.125 -0.324 0.435 0.918 0.273 ++++- -+-+- +-+++ +-- 1750345. 0.096 -0.507 0.374 0.933 0.137 +++++ +++++ +++++ +++ 363117. 0.068 -0.728 0.524 0.960 0.068 ++++- -+++- +-+++ +-- 1815585. 0.101 -0.192 0.516 0.947 0.368 +---+ +++-- -++-+ +-- 689317. 0.143 -0.085 0.251 0.914 0.532 +---+ ++--- -++-+ --- 1349433. 0.104 -0.565 0.374 0.920 0.125 +++++ +++++ +++++ +++ 455709. 0.133 -0.325 0.435 0.916 0.280 ++++- -+-+- +-+++ +-- 181393. 0.146 -0.139 0.509 0.960 0.471 +---- -+--+ --+-+ +++ 906965. 0.135 -0.284 0.435 0.915 0.315 ++++- -+-+- +-+++ +-- 340521. 0.134 -0.281 0.435 0.918 0.317 ++++- -+-+- +-+++ +-- 1702605. 0.223 -0.128 0.066 0.831 0.560 ++--- +--++ ++--- --- 124417. 0.153 -0.117 0.509 0.949 0.503 +---- -+--+ --+-+ +++ 622085. 0.151 -0.057 0.509 0.955 0.575 +---- -+--+ --+-+ +++ 1013273. 0.099 -0.299 0.598 0.963 0.267 +---- -++-+ --+-+ +++ 872061. 0.098 -0.498 0.374 0.927 0.142 +++++ +++++ +++++ +++ 166001. 0.150 0.077 0.598 0.940 0.767 +---- -++-+ --+-+ +++ 830005. 0.126 -0.302 0.435 0.919 0.291 ++++- -+-+- +-+++ +-- 2052873. 0.069 -0.736 0.524 0.955 0.069 ++++- -+++- +-+++ +-- 1875757. 0.145 -0.164 0.509 0.966 0.442 +---- -+--+ --+-+ +++ 990177. 0.158 -0.006 0.509 0.949 0.652 +---- -+--+ --+-+ +++ 756581. 0.099 -0.521 0.374 0.922 0.134 +++++ +++++ +++++ +++ 1685753. 0.068 -0.729 0.524 0.959 0.068 ++++- -+++- +-+++ +-- 40157. 0.074 -0.671 0.524 0.956 0.076 ++++- -+++- +-+++ +-- 200785. 0.100 -0.298 0.598 0.967 0.269 +---- -++-+ --+-+ +++ 1921125. 0.168 -0.176 0.266 0.898 0.451 +---+ -+--- --+-+ --+ 1484681. 0.137 -0.133 0.509 0.966 0.468 +---- -+--+ --+-+ +++ 984441. 0.168 0.005 0.266 0.902 0.678 +---+ -+--- --+-+ --+ 1921689. 0.148 -0.057 0.509 0.952 0.573 +---- -+--+ --+-+ +++ 1131949. 0.107 -0.249 0.598 0.959 0.319 +---- -++-+ --+-+ +++ 60721. 0.067 -0.726 0.524 0.954 0.067 ++++- -+++- +-+++ +-- 1757525. 0.070 -0.691 0.524 0.958 0.071 ++++- -+++- +-+++ +-- 1904881. 0.164 0.064 0.509 0.954 0.762 +---- -+--+ --+-+ +++ 1518025. 0.116 -0.169 0.598 0.958 0.407 +---- -++-+ --+-+ +++ 15369. 0.100 -0.533 0.374 0.923 0.131 +++++ +++++ +++++ +++ 469885. 0.068 -0.729 0.524 0.956 0.068 ++++- -+++- +-+++ +-- 351505. 0.067 -0.723 0.524 0.957 0.067 ++++- -+++- +-+++ +-- 170201. 0.155 0.038 0.317 0.903 0.713 +---- ++--+ -++-+ -+- 1035749. 0.103 -0.194 0.516 0.936 0.367 +---+ +++-- -++-+ +-- 1465441. 0.140 -0.074 0.509 0.968 0.543 +---- -+--+ --+-+ +++ 70301. 0.104 -0.546 0.374 0.923 0.131 +++++ +++++ +++++ +++ 1940961. 0.170 -0.054 0.598 0.941 0.599 +---- -++-+ --+-+ +++ 664841. 0.148 -0.079 0.509 0.956 0.544 +---- -+--+ --+-+ +++ 1968253. 0.156 -0.002 0.509 0.961 0.656 +---- -+--+ --+-+ +++ 946769. 0.132 -0.499 0.406 0.855 0.176 +---- +++-+ -++-+ -+- 1387197. 0.099 -0.306 0.598 0.965 0.262 +---- -++-+ --+-+ +++ 1878017. 0.100 -0.288 0.657 0.956 0.277 +---- -++-+ --+-+ ++- 807597. 0.070 -0.689 0.524 0.955 0.070 ++++- -+++- +-+++ +-- 2052569. 0.126 -0.361 0.524 0.914 0.247 ++++- -+++- +-+++ +-- 289529. 0.100 -0.365 0.598 0.957 0.218 +---- -++-+ --+-+ +++ 139541. 0.137 -0.121 0.509 0.955 0.483 +---- -+--+ --+-+ +++ 1452657. 0.152 -0.038 0.509 0.962 0.602 +---- -+--+ --+-+ +++ 296533. 0.131 -0.071 0.509 0.965 0.537 +---- -+--+ --+-+ +++ 1125493. 0.154 -0.051 0.509 0.948 0.586 +---- -+--+ --+-+ +++ 1499633. 0.123 -0.398 0.558 0.951 0.219 +---+ -++-- --+-- ++- 333761. 0.070 -0.740 0.524 0.956 0.070 ++++- -+++- +-+++ +-- 1821593. 0.115 -0.434 0.591 0.953 0.191 +---+ -++-- --+-+ +-- 1038949. 0.154 -0.117 0.509 0.944 0.504 +---- -+--+ --+-+ +++ 1927917. 0.139 -0.063 0.509 0.965 0.556 +---- -+--+ --+-+ +++ 1466081. 0.140 -0.273 0.406 0.889 0.330 +---- +++-+ -++-+ -+- 1670001. 0.140 -0.284 0.435 0.917 0.320 ++++- -+-+- +-+++ +-- 1074865. 0.153 0.050 0.367 0.899 0.729 +---- ++--+ -++-+ --- 1323157. 0.091 -0.656 0.374 0.927 0.093 +++++ +++++ +++++ +++ 1058985. 0.154 -0.110 0.509 0.961 0.513 +---- -+--+ --+-+ +++ 2063305. 0.071 -0.741 0.524 0.953 0.071 ++++- -+++- +-+++ +-- 1942353. 0.135 -0.364 0.608 0.929 0.254 +---+ -++-- --+-- +-- 1182877. 0.067 -0.719 0.524 0.961 0.067 ++++- -+++- +-+++ +-- 137105. 0.163 -0.171 0.266 0.886 0.452 +---+ -+--- --+-+ --+ 1100621. 0.105 -0.217 0.657 0.962 0.347 +---- -++-+ --+-+ ++- 686473. 0.100 -0.212 0.516 0.941 0.347 +---+ +++-- -++-+ +-- 2060581. 0.100 -0.493 0.374 0.925 0.146 +++++ +++++ +++++ +++ 1923045. 0.106 -0.305 0.598 0.961 0.269 +---- -++-+ --+-+ +++ 235029. 0.133 -0.177 0.509 0.964 0.416 +---- -+--+ --+-+ +++ 897861. 0.068 -0.722 0.524 0.958 0.068 ++++- -+++- +-+++ +-- 1978385. 0.132 -0.433 0.608 0.943 0.208 +---+ -++-- --+-- +-- 180861. 0.159 -0.007 0.317 0.890 0.652 +---- ++--+ -++-+ -+- 190493. 0.129 -0.423 0.558 0.948 0.211 +---+ -++-- --+-- ++- 1934321. 0.147 -0.093 0.509 0.967 0.526 +---- -+--+ --+-+ +++ 1636105. 0.103 -0.587 0.374 0.923 0.118 +++++ +++++ +++++ +++ 1482997. 0.119 -0.407 0.591 0.949 0.210 +---+ -++-- --+-+ +-- 760785. 0.130 -0.290 0.524 0.918 0.305 ++++- -+++- +-+++ +-- 875033. 0.099 -0.491 0.374 0.928 0.146 +++++ +++++ +++++ +++ 1954897. 0.159 -0.064 0.509 0.949 0.574 +---- -+--+ --+-+ +++ 295001. 0.151 0.231 0.251 0.937 1.034 +---+ ++--- -++-+ --- 1288373. 0.067 -0.720 0.524 0.958 0.067 ++++- -+++- +-+++ +-- 785089. 0.104 -0.579 0.374 0.922 0.121 +++++ +++++ +++++ +++ 1832437. 0.102 -0.297 0.598 0.966 0.271 +---- -++-+ --+-+ +++ 173189. 0.102 -0.226 0.598 0.956 0.335 +---- -++-+ --+-+ +++ 1092493. 0.139 -0.108 0.509 0.966 0.500 +---- -+--+ --+-+ +++ 916805. 0.104 -0.538 0.391 0.924 0.133 +++++ +++++ ++++- +++ 1903933. 0.104 -0.311 0.598 0.964 0.263 +---- -++-+ --+-+ +++ 1089405. 0.148 -0.115 0.509 0.968 0.501 +---- -+--+ --+-+ +++ 1498117. 0.121 -0.447 0.608 0.955 0.190 +---+ -++-- --+-- +-- 1923669. 0.158 -0.022 0.509 0.944 0.629 +---- -+--+ --+-+ +++ 1738413. 0.102 -0.475 0.374 0.923 0.156 +++++ +++++ +++++ +++ 1617617. 0.071 -0.729 0.524 0.957 0.071 ++++- -+++- +-+++ +-- 170401. 0.102 -0.283 0.598 0.965 0.283 +---- -++-+ --+-+ +++ 1467493. 0.130 -0.140 0.509 0.973 0.452 +---- -+--+ --+-+ +++ 1764653. 0.101 -0.592 0.374 0.921 0.115 +++++ +++++ +++++ +++ 1338341. 0.105 -0.571 0.374 0.918 0.124 +++++ +++++ +++++ +++ 480629. 0.069 -0.723 0.524 0.957 0.069 ++++- -+++- +-+++ +-- 1460981. 0.123 -0.419 0.591 0.943 0.207 +---+ -++-- --+-+ +-- 852005. 0.072 -0.680 0.524 0.956 0.073 ++++- -+++- +-+++ +-- 618097. 0.103 -0.283 0.598 0.964 0.284 +---- -++-+ --+-+ +++ 389721. 0.069 -0.701 0.524 0.957 0.069 ++++- -+++- +-+++ +-- 1525341. 0.159 -0.069 0.509 0.944 0.569 +---- -+--+ --+-+ +++ 1976317. 0.096 -0.285 0.598 0.966 0.276 +---- -++-+ --+-+ +++ 1849477. 0.101 -0.235 0.598 0.964 0.326 +---- -++-+ --+-+ +++ 1332017. 0.067 -0.722 0.524 0.958 0.067* ++++- -+++- +-+++ +-- 1190989. 0.068 -0.707 0.524 0.960 0.068 ++++- -+++- +-+++ +-- 1868025. 0.102 -0.260 0.598 0.963 0.304 +---- -++-+ --+-+ +++ 1109605. 0.141 -0.146 0.509 0.970 0.458 +---- -+--+ --+-+ +++ 219517. 0.102 -0.286 0.598 0.967 0.280 +---- -++-+ --+-+ +++ 2072985. 0.068 -0.734 0.524 0.960 0.068 ++++- -+++- +-+++ +-- 549937. 0.151 -0.116 0.509 0.942 0.503 +---- -+--+ --+-+ +++ 288593. 0.117 -0.457 0.591 0.951 0.181 +---+ -++-- --+-+ +-- 1633261. 0.104 -0.570 0.374 0.922 0.123 +++++ +++++ +++++ +++ 170761. 0.140 -0.130 0.509 0.958 0.475 +---- -+--+ --+-+ +++ 1569809. 0.158 -0.083 0.509 0.939 0.549 +---- -+--+ --+-+ +++ 538237. 0.145 -0.051 0.509 0.959 0.578 +---- -+--+ --+-+ +++ 797529. 0.108 -0.506 0.374 0.920 0.149 +++++ +++++ +++++ +++ 1308941. 0.070 -0.725 0.524 0.952 0.070 ++++- -+++- +-+++ +-- 1266245. 0.072 -0.673 0.524 0.955 0.073 ++++- -+++- +-+++ +-- 1160761. 0.068 -0.722 0.524 0.959 0.068 ++++- -+++- +-+++ +-- 1668925. 0.069 -0.725 0.524 0.958 0.069 ++++- -+++- +-+++ +-- 1778285. 0.071 -0.746 0.524 0.954 0.071 ++++- -+++- +-+++ +-- 769201. 0.069 -0.680 0.524 0.954 0.070 ++++- -+++- +-+++ +-- 1765229. 0.099 -0.586 0.374 0.923 0.114 +++++ +++++ +++++ +++ 1589949. 0.068 -0.728 0.524 0.959 0.068 ++++- -+++- +-+++ +-- 90533. 0.063 -0.690 0.524 0.962 0.063* ++++- -+++- +-+++ +-- 1295889. 0.079 -0.668 0.524 0.948 0.081 ++++- -+++- +-+++ +-- 2086497. 0.068 -0.723 0.524 0.957 0.068 ++++- -+++- +-+++ +-- 429953. 0.069 -0.744 0.524 0.958 0.069 ++++- -+++- +-+++ +-- 782429. 0.068 -0.716 0.524 0.960 0.068 ++++- -+++- +-+++ +-- 853165. 0.069 -0.711 0.524 0.961 0.069 ++++- -+++- +-+++ +-- 2052077. 0.067 -0.720 0.524 0.960 0.067 ++++- -+++- +-+++ +-- 366469. 0.070 -0.742 0.524 0.953 0.070 ++++- -+++- +-+++ +-- 97469. 0.071 -0.746 0.524 0.958 0.071 ++++- -+++- +-+++ +-- 1631325. 0.067 -0.705 0.524 0.961 0.067 ++++- -+++- +-+++ +-- 497937. 0.072 -0.661 0.524 0.959 0.074 ++++- -+++- +-+++ +-- 925357. 0.066 -0.726 0.524 0.959 0.066 ++++- -+++- +-+++ +-- 2012861. 0.068 -0.720 0.524 0.959 0.068 ++++- -+++- +-+++ +-- 1738029. 0.068 -0.719 0.524 0.960 0.068 ++++- -+++- +-+++ +-- 825321. 0.069 -0.736 0.524 0.958 0.069 ++++- -+++- +-+++ +-- 1238641. 0.072 -0.744 0.524 0.953 0.072 ++++- -+++- +-+++ +-- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 43 0.080 - 0.100 2 0.100 - 0.120 4 0.120 - 0.140 12 0.140 - 0.160 12 0.160 - 0.180 4 0.180 - 0.200 9 0.200 - 0.220 11 0.220 - 0.240 3 0.240 - 0.260 5 0.260 - 0.280 18 0.280 - 0.300 16 0.300 - 0.320 12 0.320 - 0.340 6 0.340 - 0.360 4 0.360 - 0.380 4 0.380 - 0.400 3 0.400 - 0.420 5 0.420 - 0.440 5 0.440 - 0.460 9 0.460 - 0.480 5 0.480 - 0.500 4 0.500 - 0.520 10 0.520 - 0.540 5 0.540 - 0.560 8 0.560 - 0.580 8 0.580 - 0.600 6 0.600 - 9.999 23 256. Phase sets refined - best is code 90533. with CFOM = 0.0634 1.5 seconds CPU time Tangent expanded to 606 out of 606 E greater than 1.200 Highest memory used = 2570 / 6451 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 24 GRID -1.190 -2 -2 1.190 2 2 E-Fourier for 2007may0006 in P2(1)2(1)2(1) Maximum = 206.03, minimum = -58.12 highest memory used = 8854 / 10536 0.0 seconds CPU time Peak list optimization RE = 0.255 for 22 surviving atoms and 606 E-values Highest memory used = 1669 / 5454 0.0 seconds CPU time E-Fourier for 2007may0006 in P2(1)2(1)2(1) Maximum = 197.28, minimum = -59.65 highest memory used = 8854 / 10536 0.0 seconds CPU time Peak list optimization RE = 0.246 for 27 surviving atoms and 606 E-values Highest memory used = 1669 / 5454 0.0 seconds CPU time E-Fourier for 2007may0006 in P2(1)2(1)2(1) Maximum = 198.63, minimum = -48.09 highest memory used = 8854 / 10536 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 32 33 19 24 27 10 22 9 30 7 13 16 12 1 29 6 25 34 31 32 8 33 Atom Peak x y z SOF Height Distances and Angles 1 199. 0.7835 0.3591 0.0582 1.000 0.47 0 6 1.260 6 164. 0.7191 0.2799 0.0956 1.000 0.39 0 1 1.260 0 8 1.300 122.9 0 16 1.534 119.1 118.0 0 34 1.349 161.9 75.1 42.9 7 158. 0.8963 0.0186 0.1902 1.000 0.81 0 10 1.390 0 12 1.362 122.0 0 13 1.374 106.3 131.7 0 29 1.233 170.7 52.2 79.7 0 31 1.925 145.9 27.6 106.3 31.9 8 153. 0.5473 0.2706 0.1080 1.000 0.17 0 6 1.300 0 34 1.616 53.8 9 151. 1.0253 0.1987 0.1077 1.000 0.93 0 16 1.380 0 24 1.402 117.9 0 30 1.121 94.6 108.0 10 148. 1.0798 0.0178 0.1757 1.000 1.14 0 7 1.390 0 19 1.389 113.5 0 24 1.491 117.2 129.3 12 146. 0.7823 0.1026 0.1651 1.000 0.56 0 7 1.362 0 16 1.322 119.7 0 29 1.148 58.1 173.6 0 31 0.957 111.1 123.2 61.9 0 32 1.212 114.5 124.5 56.7 35.8 0 34 1.231 168.6 49.3 132.4 80.2 75.7 13 144. 0.8657 -0.0788 0.2299 1.000 0.84 0 7 1.374 0 22 1.404 106.6 0 25 1.428 127.4 125.7 0 29 1.673 46.5 152.5 81.8 16 139. 0.8472 0.1885 0.1271 1.000 0.60 0 6 1.534 0 9 1.380 114.6 0 12 1.322 120.2 125.0 0 30 1.846 95.1 37.3 129.0 0 31 2.012 100.0 144.7 23.4 150.2 0 34 1.068 59.3 171.8 60.9 135.2 42.7 19 136. 1.1722 -0.0771 0.2041 1.000 1.40 0 10 1.389 0 22 1.403 101.6 0 27 1.802 103.0 71.0 22 127. 1.0335 -0.1350 0.2389 1.000 1.18 0 13 1.404 0 19 1.403 112.0 0 27 1.890 106.4 64.4 24 115. 1.1492 0.1148 0.1320 1.000 1.19 0 9 1.402 0 10 1.491 118.1 0 33 2.030 153.2 88.7 25 104. 0.7008 -0.1111 0.2619 1.000 0.47 0 13 1.428 0 29 2.039 54.3 27 51. 1.0955 -0.2035 0.1567 1.000 2.99 0 19 1.802 0 22 1.890 44.6 29 43. 0.7299 0.0208 0.1934 1.000 0.65 0 7 1.233 0 12 1.148 69.7 0 13 1.673 53.9 123.4 0 25 2.039 97.3 162.5 43.9 0 31 1.095 111.5 50.4 147.2 130.7 0 32 1.121 133.9 64.5 172.0 128.7 37.3 30 41. 0.9975 0.1767 0.0546 1.000 1.91 0 9 1.121 0 16 1.846 48.2 31 41. 0.6783 0.1124 0.1926 1.000 0.00 0 7 1.925 0 12 0.957 41.3 0 16 2.012 72.2 33.3 0 29 1.095 36.6 67.7 100.9 0 32 0.710 100.2 92.1 99.6 73.4 0 34 1.425 99.7 58.4 30.6 119.0 81.9 32 40. 0.6232 0.0789 0.1707 1.000 0.55 0 12 1.212 0 29 1.121 58.8 0 31 0.710 52.1 69.3 0 34 1.500 52.7 111.5 70.1 2 33 1.768 156.4 131.6 146.7 112.3 33 40. 1.4016 0.0468 0.1432 1.000 1.62 0 24 2.030 1 32 1.768 144.3 34 40. 0.7046 0.1831 0.1349 1.000 0.44 0 6 1.349 0 8 1.616 51.1 0 12 1.231 147.5 161.3 0 16 1.068 77.8 128.9 69.7 0 31 1.425 160.3 121.0 41.4 106.7 0 32 1.500 160.4 110.2 51.6 120.8 27.9 Atom Code x y z Height Symmetry transformation 32 1 1.6232 0.0789 0.1707 1.09 1.0000+X 0.0000+Y 0.0000+Z 33 2 0.4016 0.0468 0.1432 1.09 -1.0000+X 0.0000+Y 0.0000+Z Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom 15 2 28 5 20 4 14 11 3 26 18 23 21 17 Atom Peak x y z SOF Height Distances and Angles 2 190. 0.5617 0.5181 0.0085 1.000 0.28 0 4 1.239 3 189. 0.3294 0.4199 0.0436 1.000 0.06 0 4 1.209 4 177. 0.3967 0.5010 0.0127 1.000 0.11 0 2 1.239 0 3 1.209 123.9 0 11 1.490 116.6 119.4 5 166. 0.2847 0.8497 -0.1315 1.000 0.01 0 14 1.387 0 15 1.399 131.0 0 26 1.445 100.6 128.3 0 28 1.516 44.4 86.7 144.4 11 147. 0.2783 0.5830 -0.0259 1.000 0.05 0 4 1.490 0 20 1.379 122.0 0 21 1.399 118.1 119.8 14 143. 0.2314 0.7504 -0.0954 1.000 0.01 0 5 1.387 0 18 1.396 114.0 0 20 1.368 124.3 121.6 0 28 1.104 74.0 168.9 50.4 15 141. 0.4552 0.9013 -0.1405 1.000 0.04 0 5 1.399 0 28 2.003 49.1 17 137. -0.0290 0.6313 -0.0702 1.000 0.04 0 18 1.333 0 21 1.483 115.7 18 137. 0.0484 0.7222 -0.1019 1.000 0.06 0 14 1.396 0 17 1.333 122.9 0 23 1.419 103.3 133.5 20 135. 0.3465 0.6802 -0.0595 1.000 0.04 0 11 1.379 0 14 1.368 119.2 0 28 1.080 169.9 52.0 21 132. 0.0944 0.5553 -0.0306 1.000 0.06 0 11 1.399 0 17 1.483 120.6 23 127. -0.0196 0.8162 -0.1418 1.000 0.00 0 18 1.419 0 26 1.311 109.2 26 95. 0.1152 0.8833 -0.1616 1.000 0.06 0 5 1.445 0 23 1.311 112.5 28 46. 0.3801 0.7540 -0.0915 1.000 0.12 0 5 1.516 0 14 1.104 61.6 0 15 2.003 44.2 105.8 0 20 1.080 139.0 77.6 172.6 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007may0006 finished at 17:07:04 Total CPU time: 2.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++