+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + test started at 10:55:12 on 27 Feb 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL test in Pnn2 CELL 0.71073 12.7013 16.5159 4.3164 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0006 0.0001 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, Z SYMM 0.5+X, 0.5-Y, 0.5+Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O UNIT 40 44 12 4 V = 905.47 At vol = 16.2 F(000) = 400.0 mu = 0.09 mm-1 Max single Patterson vector = 27.5 cell wt = 756.87 rho = 1.388 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 10824 Reflections read, of which 537 rejected Maximum h, k, l and 2-Theta = 16. 21. 5. 55.06 1183 Unique reflections, of which 1076 observed R(int) = 0.0502 R(sigma) = 0.0310 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 5. 9. 29. 36. 42. 46. 38. 54. 67. 82. 132. 173. 258. N(measured) 5. 9. 29. 37. 43. 47. 39. 55. 70. 84. 143. 188. 308. N(theory) 7. 9. 29. 37. 43. 47. 39. 55. 70. 84. 143. 188. 308. 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 = 2390 / 5915 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 332 283 230 196 163 132 107 86 67 53 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.634 0.874 1.022 0.783 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR test in Pnn2 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 101 mtpr 40 mnqr 10 TREF np 256. nE 142 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -20 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 101 Reflections and 1073. unique TPR for phase annealing 140 Phases refined using 2318. unique TPR 140 Reflections and 2318. unique TPR for R(alpha) 0.0 seconds CPU time 494 Unique negative quartets found, 494 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2551 / 12863 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 0 1.798 0.00 12 4 0 2.258 0.91 10 4 0 2.131 0.32 6 2 0 1.791 0.49 6 6 0 2.131 0.41 6 4 0 1.340 0.60 0 12 0 1.777 0.00 8 12 0 1.636 0.54 4 10 0 1.307 0.43 12 0 0 1.312 1.00 Expected value of Sigma-1 = 0.916 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 1 1 2.380 random phase 4 7 3 2.666 random phase 0 4 0 1.798 180 sigma-1 = 0.000 1 6 2 2.380 random phase 12 4 0 2.258 0 sigma-1 = 0.914 2 2 1 1.885 random phase 2 5 0 1.543 0 or 180 at random 6 4 0 1.340 0 or 180 at random 0 12 0 1.777 180 sigma-1 = 0.004 1 1 3 1.485 random phase 2 4 1 1.366 random phase 1 7 2 1.483 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 131 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 3606 / 42280 0.0 seconds CPU time STRUCTURE SOLUTION for test in Pnn2 Phase annealing cycle: 1 Beta = 0.14984 Ralpha 0.123 0.128 0.210 0.172 0.198 0.331 0.190 0.181 0.142 0.149 0.221 0.127 0.195 0.226 0.217 0.220 0.151 0.234 0.280 0.163 Nqual -0.226-0.504-0.355-0.472-0.173-0.317-0.415 0.062-0.431-0.174-0.177-0.265-0.012-0.210 0.020-0.263-0.455 0.011-0.304-0.543 Mabs 0.955 0.944 0.805 0.927 0.894 0.704 0.894 0.838 0.947 0.954 0.791 0.947 0.792 0.774 0.795 0.840 0.940 0.778 0.725 0.925 Phase annealing cycle: 2 Beta = 0.16649 Ralpha 0.142 0.193 0.173 0.181 0.208 0.442 0.216 0.307 0.178 0.184 0.245 0.124 0.256 0.238 0.350 0.201 0.162 0.197 0.482 0.209 Nqual -0.463-0.611-0.616-0.423-0.455-0.539-0.491-0.378-0.627-0.495-0.395-0.449-0.446-0.363-0.415-0.572-0.468-0.581-0.596-0.580 Mabs 0.881 0.810 0.825 0.849 0.823 0.641 0.807 0.725 0.819 0.832 0.745 0.893 0.748 0.755 0.694 0.817 0.840 0.796 0.625 0.812 Phase annealing cycle: 3 Beta = 0.18499 Ralpha 0.157 0.195 0.165 0.183 0.217 0.513 0.185 0.282 0.164 0.162 0.181 0.138 0.208 0.193 0.329 0.163 0.158 0.180 0.261 0.187 Nqual -0.552-0.596-0.530-0.621-0.471-0.552-0.562-0.437-0.573-0.577-0.367-0.601-0.397-0.332-0.404-0.583-0.495-0.599-0.562-0.436 Mabs 0.873 0.827 0.865 0.840 0.822 0.611 0.842 0.749 0.849 0.879 0.801 0.895 0.792 0.815 0.699 0.858 0.919 0.836 0.728 0.865 Phase annealing cycle: 4 Beta = 0.20554 Ralpha 0.144 0.189 0.157 0.189 0.160 0.437 0.168 0.219 0.175 0.170 0.213 0.126 0.247 0.190 0.321 0.169 0.167 0.236 0.223 0.197 Nqual -0.563-0.642-0.576-0.655-0.564-0.529-0.530-0.528-0.610-0.635-0.430-0.585-0.506-0.310-0.512-0.673-0.437-0.637-0.556-0.555 Mabs 0.881 0.798 0.892 0.819 0.902 0.642 0.851 0.775 0.859 0.859 0.763 0.897 0.780 0.834 0.707 0.835 0.863 0.797 0.758 0.831 Phase annealing cycle: 5 Beta = 0.22838 Ralpha 0.154 0.185 0.167 0.162 0.109 0.471 0.171 0.215 0.174 0.185 0.194 0.126 0.255 0.161 0.318 0.184 0.165 0.189 0.188 0.162 Nqual -0.496-0.633-0.598-0.517-0.656-0.532-0.535-0.474-0.652-0.454-0.511-0.551-0.537-0.481-0.514-0.683-0.550-0.662-0.534-0.528 Mabs 0.874 0.820 0.853 0.841 0.954 0.634 0.863 0.813 0.871 0.845 0.781 0.905 0.765 0.852 0.713 0.822 0.889 0.840 0.781 0.873 Phase annealing cycle: 6 Beta = 0.25375 Ralpha 0.154 0.183 0.139 0.161 0.079 0.504 0.144 0.203 0.161 0.172 0.161 0.132 0.241 0.150 0.250 0.176 0.159 0.171 0.190 0.161 Nqual -0.585-0.615-0.603-0.524-0.700-0.576-0.508-0.489-0.637-0.612-0.486-0.599-0.460-0.557-0.296-0.633-0.571-0.643-0.561-0.466 Mabs 0.871 0.843 0.880 0.863 1.010 0.625 0.869 0.807 0.868 0.864 0.817 0.895 0.778 0.890 0.771 0.849 0.876 0.853 0.772 0.882 Phase annealing cycle: 7 Beta = 0.28195 Ralpha 0.140 0.178 0.157 0.162 0.068 0.463 0.132 0.187 0.137 0.154 0.157 0.143 0.247 0.135 0.257 0.162 0.164 0.168 0.178 0.163 Nqual -0.601-0.628-0.587-0.550-0.657-0.525-0.515-0.495-0.599-0.440-0.468-0.596-0.509-0.556-0.400-0.675-0.573-0.600-0.556-0.429 Mabs 0.886 0.850 0.894 0.880 1.042 0.642 0.885 0.830 0.897 0.876 0.812 0.889 0.773 0.888 0.771 0.853 0.871 0.872 0.797 0.862 Phase annealing cycle: 8 Beta = 0.31328 Ralpha 0.112 0.205 0.167 0.189 0.060 0.465 0.160 0.174 0.140 0.153 0.180 0.139 0.236 0.148 0.237 0.173 0.149 0.177 0.191 0.174 Nqual -0.605-0.625-0.543-0.614-0.661-0.558-0.486-0.494-0.552-0.568-0.517-0.587-0.545-0.660-0.422-0.649-0.652-0.630-0.565-0.520 Mabs 0.896 0.830 0.868 0.851 1.042 0.637 0.862 0.822 0.902 0.870 0.792 0.866 0.772 0.871 0.780 0.869 0.887 0.854 0.807 0.848 Phase annealing cycle: 9 Beta = 0.34808 Ralpha 0.103 0.174 0.123 0.175 0.061 0.385 0.151 0.187 0.131 0.156 0.158 0.136 0.204 0.142 0.211 0.174 0.128 0.153 0.182 0.140 Nqual -0.562-0.557-0.582-0.520-0.687-0.615-0.588-0.591-0.544-0.632-0.492-0.594-0.531-0.486-0.431-0.645-0.581-0.606-0.562-0.527 Mabs 0.920 0.851 0.906 0.893 1.056 0.666 0.888 0.845 0.926 0.890 0.810 0.912 0.795 0.877 0.799 0.883 0.908 0.872 0.816 0.884 Phase annealing cycle: 10 Beta = 0.38676 Ralpha 0.108 0.159 0.131 0.171 0.058 0.293 0.154 0.193 0.103 0.159 0.155 0.114 0.232 0.141 0.228 0.157 0.124 0.160 0.176 0.148 Nqual -0.503-0.609-0.633-0.536-0.699-0.633-0.532-0.510-0.472-0.608-0.514-0.523-0.515-0.518-0.291-0.664-0.575-0.609-0.508-0.526 Mabs 0.935 0.857 0.914 0.876 1.053 0.712 0.899 0.844 0.941 0.881 0.814 0.920 0.789 0.873 0.799 0.881 0.913 0.887 0.825 0.886 Phase refinement cycle: 1 Ralpha 0.214 0.298 0.255 0.311 0.086 0.538 0.272 0.307 0.213 0.308 0.396 0.230 0.380 0.259 0.416 0.315 0.235 0.280 0.331 0.286 Nqual -0.328-0.509-0.531-0.479-0.645-0.388-0.460-0.500-0.337-0.468-0.387-0.412-0.330-0.357-0.211-0.533-0.365-0.534-0.349-0.439 Mabs 0.766 0.721 0.748 0.718 0.894 0.608 0.744 0.719 0.770 0.723 0.646 0.761 0.672 0.734 0.651 0.708 0.758 0.730 0.686 0.727 Phase refinement cycle: 2 Ralpha 0.108 0.172 0.139 0.166 0.062 0.137 0.141 0.142 0.097 0.155 0.124 0.118 0.166 0.147 0.170 0.167 0.120 0.141 0.166 0.165 Nqual -0.342-0.618-0.605-0.480-0.750-0.282-0.497-0.524-0.286-0.407-0.347-0.431-0.374-0.269-0.113-0.659-0.346-0.622-0.309-0.427 Mabs 0.989 0.919 0.944 0.938 1.117 0.867 0.971 0.936 0.998 0.941 0.881 0.991 0.908 0.930 0.868 0.905 0.986 0.942 0.881 0.944 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.133 -0.398 -0.043 0.927 0.257 -+++- +++-- 810089. 0.159 -0.601 0.414 0.898 0.181 -+++- +-+-- 1953293. 0.143 -0.630 0.381 0.920 0.158 -+++- --+-- 1377857. 0.145 -0.501 -0.043 0.921 0.207 -+++- +++-- 597829. 0.053 -0.732 0.759 1.085 0.054 ----+ +---+ 891993. 0.119 -0.335 0.369 0.899 0.291 -+++- ----- 265661. 0.146 -0.478 -0.043 0.928 0.220 -+++- +++-- 1328305. 0.130 -0.493 -0.043 0.937 0.196 -+++- +++-- 350069. 0.120 -0.370 -0.043 0.943 0.264 -+++- +++-- 1750345. 0.124 -0.474 -0.077 0.946 0.201 -+++- -++-- 363117. 0.147 -0.411 0.374 0.855 0.262 -++-- ----- 1815585. 0.140 -0.450 -0.043 0.915 0.230 -+++- +++-- 689317. 0.161 -0.524 0.688 0.895 0.212 --++- ----+ 1349433. 0.155 -0.417 0.381 0.887 0.266 -+++- --+-- 455709. 0.183 -0.172 0.441 0.843 0.518 -+-+- +--+- 181393. 0.167 -0.619 -0.043 0.884 0.185 -+++- +++-- 906965. 0.130 -0.391 -0.043 0.933 0.259 -+++- +++-- 340521. 0.133 -0.572 0.381 0.926 0.164 -+++- --+-- 1702605. 0.167 -0.454 0.874 0.856 0.254 -++-+ +--++ 124417. 0.140 -0.423 -0.043 0.926 0.247 -+++- +++-- 622085. 0.143 -0.457 -0.043 0.922 0.229 -+++- +++-- 1013273. 0.190 -0.348 0.321 0.812 0.351 -++-+ ---+- 872061. 0.138 -0.607 0.381 0.910 0.159 -+++- --+-- 166001. 0.061 -0.768 0.759 1.087 0.061 ----+ +---+ 830005. 0.049 -0.736 0.759 1.069 0.049 ----+ +---+ 2052873. 0.111 -0.401 -0.043 0.946 0.233 -+++- +++-- 1875757. 0.135 -0.563 0.414 0.915 0.170 -+++- +-+-- 990177. 0.202 -0.246 -0.212 0.819 0.457 +++-- -++-+ 756581. 0.124 -0.545 -0.043 0.935 0.166 -+++- +++-- 1685753. 0.055 -0.749 0.759 1.088 0.055 ----+ +---+ 40157. 0.154 -0.283 0.340 0.846 0.372 -++++ ----- 200785. 0.132 -0.442 -0.043 0.940 0.227 -+++- +++-- 1890781. 0.124 -0.524 -0.043 0.935 0.175 -+++- +++-- 303605. 0.138 -0.536 -0.043 0.911 0.184 -+++- +++-- 1035749. 0.135 -0.451 -0.043 0.924 0.225 -+++- +++-- 1518025. 0.193 -0.473 0.453 0.844 0.270 -+-+- +-++- 984441. 0.064 -0.720 0.759 1.070 0.065 ----+ +---+ 1465441. 0.050 -0.749 0.759 1.086 0.050 ----+ +---+ 851005. 0.141 -0.455 -0.043 0.929 0.228 -+++- +++-- 80681. 0.168 -0.234 -0.043 0.888 0.435 -+++- +++-- 403405. 0.135 -0.574 -0.043 0.927 0.166 -+++- +++-- 852921. 0.117 -0.356 -0.043 0.941 0.272 -+++- +++-- 1131949. 0.132 -0.481 -0.043 0.928 0.204 -+++- +++-- 1065297. 0.121 -0.393 -0.043 0.940 0.248 -+++- +++-- 1642629. 0.126 -0.450 -0.043 0.931 0.216 -+++- +++-- 1013441. 0.120 -0.574 -0.043 0.951 0.151 -+++- +++-- 1542353. 0.131 -0.551 -0.077 0.930 0.171 -+++- -++-- 469885. 0.138 -0.488 -0.043 0.950 0.207 -+++- +++-- 697705. 0.112 -0.379 -0.043 0.947 0.250 -+++- +++-- 719357. 0.115 -0.387 -0.043 0.928 0.246 -+++- +++-- 664841. 0.145 -0.533 -0.043 0.915 0.192 -+++- +++-- 887205. 0.155 -0.528 -0.077 0.916 0.204 -+++- -++-- 1001477. 0.129 -0.596 -0.043 0.931 0.153 -+++- +++-- 286329. 0.147 -0.443 -0.043 0.922 0.241 -+++- +++-- 1499633. 0.152 -0.461 -0.043 0.906 0.236 -+++- +++-- 1208605. 0.157 -0.626 -0.043 0.891 0.173 -+++- +++-- 1447645. 0.109 -0.319 -0.043 0.956 0.295 -+++- +++-- 1612985. 0.138 -0.630 -0.043 0.933 0.152 -+++- +++-- 1821593. 0.135 -0.573 0.381 0.923 0.166 -+++- --+-- 2053325. 0.155 -0.466 -0.043 0.916 0.236 -+++- +++-- 478737. 0.111 -0.351 -0.043 0.944 0.271 -+++- +++-- 1227053. 0.142 -0.572 -0.077 0.922 0.174 -+++- -++-- 1495753. 0.134 -0.591 -0.043 0.920 0.160 -+++- +++-- 241721. 0.139 -0.546 -0.043 0.928 0.180 -+++- +++-- 1904137. 0.053 -0.761 0.759 1.084 0.053 ----+ +---+ 1412773. 0.146 -0.584 -0.043 0.911 0.173 -+++- +++-- 1172861. 0.116 -0.366 -0.043 0.948 0.263 -+++- +++-- 211797. 0.136 -0.472 -0.043 0.925 0.213 -+++- +++-- 1226617. 0.145 -0.533 -0.043 0.918 0.192 -+++- +++-- 1073433. 0.121 -0.438 -0.043 0.936 0.218 -+++- +++-- 1074865. 0.142 -0.457 0.722 0.919 0.228 --++- +---+ 27421. 0.150 -0.500 -0.043 0.931 0.212 -+++- +++-- 1180021. 0.140 -0.542 -0.043 0.937 0.183 -+++- +++-- 1330473. 0.134 -0.583 -0.043 0.927 0.162 -+++- +++-- 324329. 0.111 -0.367 -0.043 0.934 0.258 -+++- +++-- 1804545. 0.124 -0.382 -0.043 0.948 0.259 -+++- +++-- 1938781. 0.157 -0.352 0.759 0.916 0.316 ----+ +---+ 1038949. 0.118 -0.367 -0.043 0.947 0.264 -+++- +++-- 1182877. 0.060 -0.791 0.759 1.087 0.060 ----+ +---+ 258413. 0.152 -0.492 -0.043 0.923 0.218 -+++- +++-- 1802345. 0.137 -0.592 0.381 0.913 0.162 -+++- --+-- 1541353. 0.048 -0.761 0.759 1.081 0.048 ----+ +---+ 773577. 0.051 -0.758 0.759 1.085 0.051 ----+ +---+ 1423341. 0.166 -0.570 -0.042 0.889 0.198 -+++- +++-- 1475005. 0.173 -0.557 0.414 0.875 0.210 -+++- +-+-- 245145. 0.167 -0.565 -0.043 0.892 0.201 -+++- +++-- 1832437. 0.131 -0.538 -0.043 0.952 0.176 -+++- +++-- 904305. 0.115 -0.329 -0.043 0.949 0.292 -+++- +++-- 1123529. 0.137 -0.379 -0.043 0.933 0.275 -+++- +++-- 1228397. 0.147 -0.554 -0.043 0.910 0.185 -+++- +++-- 1828293. 0.117 -0.383 -0.043 0.929 0.252 -+++- +++-- 752857. 0.141 -0.434 -0.043 0.927 0.240 -+++- +++-- 752045. 0.056 -0.753 0.759 1.095 0.056 ----+ +---+ 1981097. 0.052 -0.761 0.759 1.092 0.052 ----+ +---+ 1796609. 0.049 -0.731 0.759 1.072 0.050 ----+ +---+ 1282997. 0.055 -0.758 0.759 1.097 0.055 ----+ +---+ 618097. 0.140 -0.587 -0.043 0.917 0.167 -+++- +++-- 993333. 0.143 -0.525 -0.043 0.923 0.193 -+++- +++-- 882437. 0.124 -0.455 -0.043 0.937 0.211 -+++- +++-- 1826773. 0.146 -0.509 -0.077 0.908 0.204 -+++- -++-- 1233589. 0.101 -0.327 -0.043 0.964 0.280 -+++- +++-- 434657. 0.146 -0.565 0.414 0.910 0.180 -+++- +-+-- 1709113. 0.131 -0.541 -0.077 0.929 0.174 -+++- -++-- 1620313. 0.132 -0.364 -0.043 0.929 0.281 -+++- +++-- 1796629. 0.134 -0.637 -0.043 0.930 0.146 -+++- +++-- 784785. 0.116 -0.379 -0.043 0.946 0.254 -+++- +++-- 872941. 0.150 -0.585 -0.043 0.908 0.177 -+++- +++-- 1629133. 0.147 -0.455 -0.043 0.927 0.234 -+++- +++-- 1199129. 0.136 -0.498 -0.043 0.926 0.199 -+++- +++-- 1068201. 0.056 -0.735 0.759 1.093 0.056 ----+ +---+ 1046009. 0.054 -0.786 0.759 1.094 0.054 ----+ +---+ 1973641. 0.053 -0.764 0.759 1.091 0.053 ----+ +---+ 323073. 0.124 -0.611 -0.043 0.942 0.143 -+++- +++-- 1048733. 0.139 -0.497 -0.043 0.934 0.203 -+++- +++-- 1293621. 0.160 -0.652 0.381 0.898 0.170 -+++- --+-- 1975137. 0.135 -0.523 0.414 0.933 0.187 -+++- +-+-- 1165513. 0.063 -0.751 0.759 1.095 0.063 ----+ +---+ 221921. 0.126 -0.509 -0.043 0.939 0.184 -+++- +++-- 1615833. 0.153 -0.520 0.381 0.896 0.206 -+++- --+-- 951517. 0.055 -0.724 0.759 1.083 0.056 ----+ +---+ 388825. 0.153 -0.489 -0.043 0.919 0.221 -+++- +++-- 1496489. 0.055 -0.761 0.759 1.081 0.055 ----+ +---+ 2038433. 0.053 -0.741 0.759 1.096 0.053 ----+ +---+ 422185. 0.058 -0.762 0.759 1.094 0.058 ----+ +---+ 1944125. 0.140 -0.583 -0.043 0.922 0.168 -+++- +++-- 1633261. 0.062 -0.737 0.759 1.079 0.062 ----+ +---+ 68865. 0.047 -0.764 0.759 1.080 0.047* ----+ +---+ 1868025. 0.052 -0.755 0.759 1.085 0.052 ----+ +---+ 411049. 0.057 -0.743 0.759 1.087 0.057 ----+ +---+ 1049477. 0.054 -0.768 0.759 1.089 0.054 ----+ +---+ 136033. 0.056 -0.719 0.759 1.100 0.057 ----+ +---+ 1266245. 0.057 -0.758 0.759 1.092 0.057 ----+ +---+ 198845. 0.067 -0.703 0.759 1.084 0.069 ----+ +---+ 1786953. 0.050 -0.735 0.759 1.072 0.050 ----+ +---+ 1837833. 0.064 -0.749 0.759 1.085 0.064 ----+ +---+ 800557. 0.054 -0.772 0.759 1.089 0.054 ----+ +---+ 2022913. 0.057 -0.770 0.759 1.091 0.057 ----+ +---+ 380585. 0.053 -0.768 0.759 1.094 0.053 ----+ +---+ 765277. 0.049 -0.763 0.759 1.068 0.049 ----+ +---+ 339449. 0.053 -0.755 0.759 1.083 0.053 ----+ +---+ 1346373. 0.054 -0.735 0.759 1.096 0.054 ----+ +---+ 1255677. 0.055 -0.757 0.759 1.094 0.055 ----+ +---+ 1725329. 0.059 -0.727 0.759 1.098 0.060 ----+ +---+ 1972485. 0.057 -0.747 0.759 1.091 0.057 ----+ +---+ 565453. 0.051 -0.738 0.759 1.067 0.052 ----+ +---+ 1980141. 0.055 -0.738 0.759 1.091 0.055 ----+ +---+ 90077. 0.055 -0.757 0.759 1.088 0.055 ----+ +---+ 1719945. 0.063 -0.725 0.759 1.092 0.063 ----+ +---+ 1627069. 0.059 -0.754 0.759 1.085 0.059 ----+ +---+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 39 0.060 - 0.080 7 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 18 0.160 - 0.180 40 0.180 - 0.200 33 0.200 - 0.220 31 0.220 - 0.240 32 0.240 - 0.260 26 0.260 - 0.280 12 0.280 - 0.300 8 0.300 - 0.320 2 0.320 - 0.340 0 0.340 - 0.360 1 0.360 - 0.380 2 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 2 0.440 - 0.460 1 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 1 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 1 256. Phase sets refined - best is code 68865. with CFOM = 0.0473 1.1 seconds CPU time Tangent expanded to 332 out of 332 E greater than 1.200 Highest memory used = 1474 / 3376 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 12 GRID -5.556 -2 -1 5.556 2 1 E-Fourier for test in Pnn2 Maximum = 263.37, minimum = -77.22 highest memory used = 8742 / 9751 0.0 seconds CPU time Peak list optimization RE = 0.149 for 14 surviving atoms and 332 E-values Highest memory used = 1557 / 2988 0.0 seconds CPU time E-Fourier for test in Pnn2 Maximum = 266.84, minimum = -72.15 highest memory used = 8742 / 9751 0.0 seconds CPU time Peak list optimization RE = 0.139 for 14 surviving atoms and 332 E-values Highest memory used = 1557 / 2988 0.0 seconds CPU time E-Fourier for test in Pnn2 Maximum = 272.60, minimum = -55.82 highest memory used = 8742 / 9751 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 16 19 19 16 14 9 1 8 4 20 10 13 11 15 7 18 2 3 5 12 6 17 17 Atom Peak x y z SOF Height Distances and Angles 1 273. 0.9032 0.1239 0.1257 1.000 2.30 0 10 1.382 0 20 1.249 84.8 2 230. 0.6673 0.3648 0.2235 1.000 1.01 0 3 1.321 0 5 1.317 110.1 0 7 1.534 119.4 130.3 0 15 1.959 59.1 157.0 62.6 0 18 1.013 84.3 60.4 118.4 97.0 3 227. 0.7597 0.3765 0.0905 1.000 2.06 0 2 1.321 0 12 1.321 101.1 0 15 1.710 79.4 157.1 0 18 1.582 39.6 77.8 89.1 4 226. 0.7187 0.1661 0.1266 1.000 1.33 0 9 1.384 0 10 1.517 119.3 0 11 1.403 118.2 122.5 0 15 1.939 150.1 61.4 70.8 5 214. 0.5998 0.4201 0.1303 1.000 1.08 0 2 1.317 0 6 1.284 112.5 0 12 2.029 71.6 41.0 0 17 1.683 158.2 47.9 88.0 0 18 1.201 47.2 93.4 63.3 116.9 6 206. 0.6414 0.4717 -0.0555 1.000 2.12 0 5 1.284 0 12 1.354 100.5 0 17 1.259 82.9 164.8 0 18 1.809 41.5 69.2 105.9 7 200. 0.6508 0.2900 0.4288 1.000 0.00 0 2 1.534 0 11 1.534 109.5 0 15 1.850 70.0 71.1 8 199. 0.5152 0.1334 -0.0684 1.000 0.89 0 13 1.359 0 14 1.317 124.2 0 16 1.762 157.8 36.6 9 188. 0.6966 0.1012 -0.0652 1.000 1.84 0 4 1.384 0 14 1.445 121.1 10 188. 0.8308 0.1791 0.2375 1.000 1.56 0 1 1.382 0 4 1.517 114.9 0 15 1.801 146.3 71.0 0 20 1.777 44.4 106.7 102.0 11 179. 0.6348 0.2152 0.2239 1.000 0.57 0 4 1.403 0 7 1.534 122.5 0 13 1.417 119.6 117.8 0 15 1.984 67.4 61.9 148.5 12 178. 0.7395 0.4405 -0.0835 1.000 2.72 0 3 1.321 0 5 2.029 77.2 0 6 1.354 115.6 38.5 0 18 1.835 57.4 35.8 67.2 13 176. 0.5319 0.1996 0.1122 1.000 0.40 0 8 1.359 0 11 1.417 119.0 14 169. 0.5904 0.0853 -0.1697 1.000 1.62 0 8 1.317 0 9 1.445 117.7 0 16 1.055 95.3 145.2 15 51. 0.7687 0.2761 0.1827 1.000 1.58 0 2 1.959 0 3 1.710 41.5 0 4 1.939 119.8 149.1 0 7 1.850 47.4 87.6 85.6 0 10 1.801 160.3 157.3 47.7 112.9 0 11 1.984 78.9 117.1 41.9 47.0 85.0 16 48. 0.5439 0.0571 -0.3410 1.000 1.97 0 8 1.762 0 14 1.055 48.1 0 19 1.957 112.0 159.9 3 19 1.948 174.8 130.0 70.0 17 46. 0.5470 0.4920 -0.0984 1.000 1.79 0 5 1.683 0 6 1.259 49.2 2 17 1.223 122.8 171.0 18 46. 0.6400 0.3633 0.0032 1.000 1.70 0 2 1.013 0 3 1.582 56.2 0 5 1.201 72.4 101.1 0 6 1.809 96.0 83.5 45.1 0 12 1.835 86.5 44.7 81.0 43.6 19 45. 0.4238 0.0341 -0.6110 1.000 2.30 0 16 1.957 1 16 1.948 68.2 20 45. 0.9129 0.1723 -0.0947 1.000 3.28 0 1 1.249 0 10 1.777 50.8 Atom Code x y z Height Symmetry transformation 16 1 0.4561 -0.0571 -0.3410 1.29 1.0000-X 0.0000-Y 0.0000+Z 17 2 0.4530 0.5080 -0.0984 1.29 1.0000-X 1.0000-Y 0.0000+Z 19 3 0.5762 -0.0341 -0.6110 3.04 1.0000-X 0.0000-Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + test finished at 10:55:13 Total CPU time: 1.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++