+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 14:33:42 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SOT096 P2(1)2(1)2(1) CELL 0.71073 11.4829 14.5419 15.7595 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 - X, - Y, 1/2 + Z SFAC C H N O SI UNIT 108 144 8 24 4 V = 2631.57 At vol = 18.3 F(000) = 1096.0 mu = 0.13 mm-1 Max single Patterson vector = 29.0 cell wt = 2050.67 rho = 1.294 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 3324 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 14. 17. 20. 54.95 3324 Unique reflections, of which 2740 observed R(int) = 0.0000 R(sigma) = 0.0596 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) 11. 28. 70. 101. 129. 139. 107. 131. 188. 250. 360. 470. 588. N(measured) 11. 29. 73. 103. 134. 143. 113. 137. 196. 270. 388. 546. 867. N(theory) 17. 30. 73. 103. 134. 143. 113. 137. 196. 270. 388. 548. 885. 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 = 5821 / 16620 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 995 820 664 529 416 335 254 199 149 110 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.889 0.949 0.922 0.755 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR 01SOT096 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 12 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 172 mtpr 40 mnqr 10 TREF np 256. nE 285 kapscal 0.850 ntan 3 wn -0.421 FMAP code 8 PLAN npeaks -51 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 172 Reflections and 1619. unique TPR for phase annealing 285 Phases refined using 7973. unique TPR 406 Reflections and 16000. unique TPR for R(alpha) 0.1 seconds CPU time 3802 Unique negative quartets found, 1344 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 6234 / 27490 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 4 2.068 0.69 2 6 0 2.270 0.27 6 0 6 2.056 0.16 0 4 14 2.280 0.63 0 12 6 2.085 0.36 0 4 12 2.059 0.11 8 8 0 2.301 0.13 0 2 4 1.620 0.58 2 14 0 1.969 0.44 6 2 0 2.021 0.19 8 0 10 2.145 0.25 8 0 2 1.585 0.50 6 0 12 1.735 0.65 4 0 10 1.835 0.49 0 2 6 1.488 0.56 10 0 2 1.714 0.75 4 0 8 1.633 0.56 0 14 2 1.520 0.37 Expected value of Sigma-1 = 0.531 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 0 4 2.963 0 or 180 at random 3 0 3 2.776 90 or 270 at random 2 11 2 2.802 random phase 2 1 0 1.928 0 or 180 at random 3 0 1 1.958 90 or 270 at random 3 1 0 1.878 90 or 270 at random 0 3 9 2.325 90 or 270 at random 1 5 5 2.141 random phase 6 0 6 2.056 180 sigma-1 = 0.158 0 1 4 1.744 90 or 270 at random 4 1 1 1.854 random phase 3 0 2 1.898 0 or 180 at random 0 4 12 2.059 180 sigma-1 = 0.112 8 8 0 2.301 180 sigma-1 = 0.133 0 2 3 1.749 0 or 180 at random 6 2 0 2.021 180 sigma-1 = 0.191 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 268 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8479 / 82977 0.0 seconds CPU time STRUCTURE SOLUTION for 01SOT096 P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.18652 Ralpha 0.149 0.127 0.261 0.219 0.125 0.120 0.229 0.183 0.182 0.132 0.186 0.146 0.162 0.154 0.188 0.153 0.137 0.168 0.196 0.216 Nqual -0.147-0.010-0.114 0.014 0.243 0.068-0.105 0.104-0.102 0.086-0.262 0.005-0.084 0.069-0.044 0.141 0.211 0.067 0.198-0.097 Mabs 0.883 0.973 0.729 0.763 0.987 0.952 0.776 0.819 0.844 0.904 0.831 0.899 0.864 0.859 0.801 0.885 0.971 0.816 0.806 0.760 Phase annealing cycle: 2 Beta = 0.20725 Ralpha 0.195 0.160 0.426 0.327 0.132 0.165 0.303 0.251 0.228 0.162 0.246 0.147 0.297 0.254 0.302 0.185 0.148 0.233 0.260 0.302 Nqual -0.429-0.378-0.527-0.482-0.232-0.238-0.529-0.392-0.519-0.248-0.486-0.482-0.458-0.508-0.463-0.391-0.137-0.458-0.318-0.545 Mabs 0.777 0.843 0.645 0.680 0.868 0.846 0.711 0.737 0.775 0.825 0.756 0.878 0.726 0.743 0.703 0.785 0.867 0.738 0.735 0.696 Phase annealing cycle: 3 Beta = 0.23028 Ralpha 0.179 0.167 0.446 0.432 0.140 0.133 0.298 0.279 0.222 0.180 0.221 0.154 0.259 0.221 0.348 0.203 0.152 0.296 0.294 0.373 Nqual -0.522-0.510-0.576-0.539-0.308-0.220-0.491-0.384-0.520-0.389-0.461-0.573-0.498-0.506-0.382-0.481-0.344-0.516-0.524-0.678 Mabs 0.796 0.823 0.637 0.633 0.853 0.857 0.723 0.722 0.774 0.801 0.777 0.855 0.744 0.757 0.680 0.779 0.850 0.702 0.716 0.666 Phase annealing cycle: 4 Beta = 0.25586 Ralpha 0.177 0.138 0.309 0.371 0.124 0.137 0.276 0.248 0.167 0.146 0.197 0.142 0.212 0.211 0.274 0.183 0.132 0.239 0.275 0.297 Nqual -0.570-0.515-0.668-0.555-0.321-0.423-0.547-0.370-0.342-0.462-0.303-0.592-0.469-0.504-0.398-0.456-0.283-0.551-0.599-0.648 Mabs 0.812 0.866 0.689 0.660 0.881 0.850 0.732 0.756 0.842 0.835 0.794 0.861 0.811 0.764 0.712 0.791 0.869 0.743 0.722 0.704 Phase annealing cycle: 5 Beta = 0.28429 Ralpha 0.164 0.147 0.273 0.390 0.123 0.120 0.309 0.206 0.158 0.149 0.149 0.133 0.264 0.213 0.253 0.152 0.115 0.256 0.276 0.236 Nqual -0.550-0.495-0.697-0.595-0.342-0.460-0.594-0.290-0.179-0.452-0.333-0.565-0.369-0.544-0.417-0.471-0.286-0.576-0.564-0.600 Mabs 0.821 0.867 0.712 0.658 0.879 0.876 0.705 0.784 0.871 0.841 0.835 0.878 0.787 0.764 0.729 0.821 0.909 0.733 0.718 0.738 Phase annealing cycle: 6 Beta = 0.31588 Ralpha 0.133 0.128 0.251 0.388 0.113 0.104 0.274 0.167 0.131 0.126 0.115 0.128 0.251 0.208 0.270 0.150 0.120 0.230 0.228 0.236 Nqual -0.517-0.402-0.634-0.590-0.337-0.478-0.532-0.242-0.306-0.412-0.420-0.502-0.443-0.551-0.491-0.406-0.348-0.554-0.514-0.590 Mabs 0.854 0.901 0.733 0.657 0.894 0.898 0.734 0.835 0.884 0.870 0.876 0.907 0.788 0.764 0.713 0.834 0.888 0.754 0.745 0.743 Phase annealing cycle: 7 Beta = 0.35098 Ralpha 0.115 0.116 0.210 0.323 0.105 0.112 0.221 0.168 0.127 0.117 0.102 0.131 0.276 0.184 0.230 0.132 0.123 0.214 0.178 0.213 Nqual -0.494-0.398-0.634-0.627-0.346-0.496-0.562-0.258-0.146-0.333-0.431-0.548-0.475-0.486-0.493-0.469-0.294-0.563-0.572-0.597 Mabs 0.879 0.920 0.762 0.686 0.906 0.903 0.774 0.833 0.891 0.900 0.897 0.910 0.772 0.791 0.741 0.884 0.894 0.772 0.786 0.762 Phase annealing cycle: 8 Beta = 0.38998 Ralpha 0.124 0.117 0.198 0.362 0.108 0.103 0.225 0.162 0.115 0.116 0.113 0.122 0.232 0.143 0.221 0.131 0.112 0.208 0.215 0.217 Nqual -0.508-0.415-0.658-0.658-0.315-0.553-0.576-0.324-0.237-0.346-0.485-0.523-0.454-0.517-0.500-0.501-0.329-0.563-0.553-0.638 Mabs 0.864 0.914 0.771 0.669 0.918 0.905 0.777 0.840 0.911 0.906 0.892 0.927 0.792 0.829 0.756 0.875 0.903 0.779 0.770 0.761 Phase annealing cycle: 9 Beta = 0.43331 Ralpha 0.127 0.111 0.200 0.346 0.113 0.110 0.229 0.162 0.101 0.110 0.109 0.135 0.210 0.132 0.216 0.129 0.103 0.189 0.216 0.225 Nqual -0.526-0.429-0.707-0.665-0.340-0.498-0.568-0.337-0.186-0.300-0.547-0.474-0.573-0.432-0.478-0.524-0.333-0.515-0.565-0.532 Mabs 0.872 0.919 0.783 0.680 0.917 0.898 0.782 0.849 0.931 0.912 0.897 0.916 0.794 0.867 0.750 0.870 0.908 0.803 0.772 0.753 Phase annealing cycle: 10 Beta = 0.48145 Ralpha 0.119 0.106 0.177 0.306 0.109 0.096 0.212 0.149 0.096 0.118 0.115 0.126 0.219 0.122 0.203 0.119 0.119 0.188 0.219 0.182 Nqual -0.509-0.439-0.681-0.672-0.341-0.533-0.530-0.378-0.176-0.329-0.511-0.480-0.514-0.382-0.503-0.508-0.296-0.477-0.604-0.560 Mabs 0.869 0.934 0.800 0.697 0.921 0.909 0.795 0.850 0.941 0.917 0.902 0.930 0.803 0.876 0.763 0.895 0.890 0.790 0.774 0.785 Phase refinement cycle: 1 Ralpha 1.003 0.617 1.331 2.607 0.550 0.734 0.912 0.786 0.520 0.590 0.696 0.450 0.815 0.935 1.488 0.648 0.603 1.055 1.230 1.357 Nqual -0.256 0.026-0.377-0.471 0.110-0.116-0.257 0.104 0.250 0.151-0.116-0.112-0.025-0.032-0.224 0.047 0.145-0.276-0.208-0.318 Mabs 0.501 0.588 0.457 0.365 0.607 0.552 0.521 0.545 0.621 0.596 0.561 0.670 0.544 0.512 0.443 0.578 0.591 0.495 0.470 0.455 Phase refinement cycle: 2 Ralpha 0.153 0.164 0.194 0.373 0.130 0.119 0.222 0.174 0.136 0.146 0.126 0.157 0.237 0.174 0.172 0.166 0.135 0.182 0.172 0.207 Nqual 0.062 0.154-0.146-0.340 0.307 0.223-0.237 0.345 0.450 0.386 0.263-0.209 0.031 0.195 0.030 0.340 0.429-0.136 0.249-0.297 Mabs 0.890 0.980 0.828 0.670 1.033 1.009 0.898 0.961 1.044 1.014 1.007 1.076 0.900 0.876 0.864 0.980 1.043 0.884 0.882 0.797 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.177 0.166 0.260 0.872 0.521 ----+ ---++ +-++- ++- 810089. 0.173 0.016 -0.004 0.935 0.364 ----- ++-+- +-+++ +-- 1953293. 0.205 -0.087 0.014 0.814 0.317 -+-++ -+-+- +-+++ -+- 1377857. 0.290 -0.369 0.351 0.743 0.293 ----+ --+-- +-+-+ -++ 597829. 0.151 0.217 0.042 0.954 0.558 ---++ -+-++ +-++- +-- 891993. 0.140 0.165 0.300 0.970 0.484 ---++ ---++ +-++- +-- 265661. 0.237 -0.330 0.202 0.857 0.245 +++-+ --+++ --++- ++- 1328305. 0.198 0.205 0.211 0.893 0.589 -+--+ --+-- +-+-+ -++ 350069. 0.154 0.116 0.042 0.959 0.442 ---++ -+-++ +-++- +-- 1750345. 0.159 0.142 0.035 0.956 0.477 -+--+ +--+- +-++- ++- 363117. 0.146 0.204 0.042 0.963 0.536 ---++ -+-++ +-++- +-- 1815585. 0.163 -0.350 0.443 1.023 0.168 +-++- ----+ -++++ +++ 689317. 0.247 -0.048 0.316 0.878 0.386 +++-- --+++ --+++ ++- 1349433. 0.195 0.012 0.299 0.831 0.382 -+--- --++- +++-+ --- 455709. 0.196 0.219 0.198 0.887 0.605 -+-++ ----+ -++-- --- 181393. 0.181 0.174 0.498 0.934 0.535 ++--+ --++- +-+++ +-- 906965. 0.148 0.217 0.300 0.970 0.555 ---++ ---++ +-++- +-- 340521. 0.209 -0.130 0.316 0.882 0.293 +++-- --+++ --+++ ++- 1702605. 0.175 0.331 0.351 0.904 0.741 ----+ --+-- +-+-+ -++ 124417. 0.213 -0.189 -0.343 0.809 0.267 -++-+ +-++- ---+- --+ 622085. 0.177 0.171 -0.091 0.933 0.528 -+--- -+--+ +-+-- +++ 1013273. 0.208 0.288 -0.609 0.904 0.711 -++-+ ++--- ----- --+ 872061. 0.197 -0.069 0.269 0.898 0.321 +++-- ---++ --+++ ++- 166001. 0.215 -0.411 0.290 0.860 0.215 +++-- --+++ --+-- ++- 830005. 0.231 0.158 0.433 0.855 0.567 +---- -++-- -++++ -++ 2052873. 0.148 0.133 0.042 0.966 0.455 ---++ -+-++ +-++- +-- 1875757. 0.246 0.144 -0.515 0.796 0.564 -++++ ++--+ +++++ ++- 990177. 0.201 0.010 0.313 0.860 0.387 ----- -+--- +++++ +-- 756581. 0.180 0.120 0.141 0.935 0.472 ----- +-+-+ +-+-+ +-- 1685753. 0.188 -0.097 0.366 0.854 0.293 -+-++ ---+- +-+-- +-- 40157. 0.216 -0.204 0.462 0.873 0.263 ++-+- ---+- -+-++ -++ 200785. 0.179 -0.026 -0.132 0.917 0.335 -+--- -+--+ +-++- +-+ 984441. 0.149 0.119 0.042 0.964 0.440 ---++ -+-++ +-++- +-- 1586817. 0.157 0.194 0.300 0.964 0.535 ---++ ---++ +-++- +-- 469885. 0.184 0.134 -0.132 0.904 0.493 -+--- -+--+ +-++- +-+ 1890781. 0.202 0.058 0.426 0.900 0.431 +---- -++-+ --+++ +-- 403405. 0.143 0.231 0.042 0.969 0.568 ---++ -+-++ +-++- +-- 1009445. 0.172 0.010 0.027 0.910 0.358 -+--- -+--+ --+-- +-+ 93977. 0.185 0.008 0.126 0.866 0.369 +++++ -+--- ----- ++- 1465441. 0.187 0.184 -0.023 0.925 0.554 -+-+- -+--+ +-++- +++ 854997. 0.181 0.054 0.359 0.872 0.407 -+-++ ---+- +-++- +-- 1757525. 0.143 0.220 -0.244 0.966 0.554 ---++ ++-++ +-++- +-- 1904881. 0.173 0.034 -0.058 0.920 0.380 -+-+- -+--+ +-++- +-+ 399017. 0.234 -0.341 0.326 0.751 0.241 -+--- --++- +-+++ -+- 2017025. 0.190 0.123 0.458 0.876 0.486 ++-++ ---++ -++++ +-- 76845. 0.153 0.128 -0.099 0.948 0.454 -+-++ -+-++ +-++- +-- 1921689. 0.179 0.206 -0.091 0.921 0.572 -+--- -+--+ +-+-- +++ 851005. 0.149 0.249 0.042 0.964 0.598 ---++ -+-++ +-++- +-- 1433161. 0.161 0.122 0.032 0.932 0.455 -+--+ +--+- +-+++ +-- 1495753. 0.141 0.070 0.042 0.949 0.382 ---++ -+-++ +-++- +-- 139541. 0.164 -0.245 0.408 1.013 0.194 +-++- ----+ -++++ +-+ 1315557. 0.177 0.112 -0.098 0.934 0.461 -+--- -+--+ +-++- +++ 1499633. 0.227 -0.014 0.420 0.827 0.392 +--++ -+--- +++++ +-- 783749. 0.175 -0.085 0.042 0.921 0.288 ----- ++++- +-+++ +-- 322597. 0.195 -0.160 0.414 0.820 0.263 ---+- ----+ +-++- +-- 1940833. 0.157 0.112 -0.119 0.944 0.441 -+--+ +-+++ +-++- ++- 813081. 0.142 -0.537 0.525 1.018 0.142* +--++ ----+ -+++- +-+ 82133. 0.176 0.332 0.166 0.949 0.743 -+--+ --+++ +-++- ++- 982577. 0.175 0.091 -0.125 0.930 0.437 -+--- -+--+ +-+-- +-+ 719357. 0.142 0.177 0.300 0.969 0.499 ---++ ---++ +-++- +-- 905613. 0.147 0.169 0.300 0.956 0.495 ---++ ---++ +-++- +-- 1940961. 0.200 -0.078 -0.109 0.834 0.318 ---+- -++++ ++-++ --+ 1742241. 0.156 0.282 0.120 0.964 0.650 -+--+ ---++ +-++- ++- 1668805. 0.150 0.206 0.042 0.960 0.543 ---++ -+-++ +-++- +-- 235029. 0.144 0.227 0.300 0.959 0.564 ---++ ---++ +-++- +-- 844345. 0.179 0.097 0.326 0.952 0.448 +---- +-+-+ -++++ +-+ 686473. 0.150 0.173 0.042 0.960 0.503 ---++ -+-++ +-++- +-- 211797. 0.176 0.144 -0.098 0.935 0.495 -+--- -+--+ +-++- +++ 1466081. 0.169 0.023 -0.403 0.896 0.366 -+--- +++++ +-++- +-+ 513653. 0.196 -0.083 -0.101 0.873 0.310 -++-- --+++ +---+ +++ 1379909. 0.194 0.019 -0.132 0.909 0.388 -+--- -+--+ +-++- +-+ 252549. 0.175 0.342 0.194 0.911 0.757 ----+ ---++ +-+-- +++ 1175145. 0.143 0.165 0.042 0.966 0.486 ---++ -+-++ +-++- +-- 1073433. 0.170 0.159 0.304 0.921 0.507 ----+ --+++ +-+++ +-- 27421. 0.179 0.027 0.128 0.911 0.379 -+--- ---++ +-++- +++ 1330473. 0.209 -0.101 0.013 0.884 0.311 ++-+- ++++- ++--+ +-- 1323157. 0.164 0.244 0.118 0.948 0.607 -+--+ ---++ +-+++ +-- 1262745. 0.146 0.236 0.300 0.972 0.578 ---++ ---++ +-++- +-- 1938781. 0.154 0.184 0.042 0.962 0.519 ---++ -+-++ +-++- +-- 921393. 0.173 0.200 0.317 0.955 0.559 -+--+ ---+- +-+++ +-- 1503317. 0.210 0.006 0.230 0.870 0.393 +---+ --+-+ +-+-+ --+ 1268097. 0.238 -0.195 0.181 0.794 0.289 +---- -+++- ++++- --+ 897861. 0.162 0.129 0.032 0.951 0.465 -+--+ +--+- +-+++ +-- 266077. 0.158 0.107 -0.092 0.946 0.437 -+-++ -+-++ +-+-- +-- 1954897. 0.196 0.123 -0.132 0.913 0.491 -+--- -+--+ +-++- +-+ 1056737. 0.206 0.171 -0.304 0.883 0.556 -++-+ -+--+ +++++ ++- 1978385. 0.155 0.177 0.032 0.962 0.513 -+--+ +--+- +-+++ +-- 228133. 0.182 0.019 -0.118 0.932 0.376 ----- +++-+ +-+-+ +-- 875033. 0.162 0.141 0.364 0.946 0.478 -+--+ --++- +-+++ +-- 991073. 0.177 0.120 0.269 0.922 0.470 ---+- -+--- +-+++ -+- 568021. 0.173 0.006 -0.125 0.909 0.355 -+--- -+--+ +-+-- +-+ 825249. 0.144 0.182 0.042 0.971 0.508 ---++ -+-++ +-++- +-- 677105. 0.158 0.143 -0.099 0.948 0.477 -+-++ -+-++ +-++- +-- 152157. 0.145 0.105 0.300 0.953 0.421 ---++ ---++ +-++- +-- 1708153. 0.197 -0.128 0.381 0.864 0.283 ---+- ---++ +-++- +-- 1253649. 0.149 0.185 0.042 0.961 0.517 ---++ -+-++ +-++- +-- 1035741. 0.188 0.044 0.385 0.889 0.404 +++++ ----- -+--- ++- 1709113. 0.169 -0.260 0.361 1.028 0.195 +-+++ ----+ -++++ +++ 534001. 0.172 0.087 -0.132 0.918 0.431 -+--- -+--+ +-++- +-+ 1923669. 0.154 0.140 0.042 0.949 0.468 ---++ -+-++ +-++- +-- 2001245. 0.228 -0.252 0.070 0.793 0.256 ---+- ++--- ++++- +-- 183389. 0.184 0.148 0.760 0.871 0.509 +---- ----- ----+ +-- 1146701. 0.150 0.204 -0.099 0.951 0.541 -+-++ -+-++ +-++- +-- 993333. 0.229 -0.024 0.237 0.870 0.387 +++-- ---++ --++- ++- 389721. 0.196 -0.283 0.323 0.876 0.215 +++-- --+++ --+-+ ++- 945661. 0.184 0.102 -0.130 0.918 0.458 -+--- -+-++ +-++- +++ 183361. 0.152 0.156 0.042 0.961 0.485 ---++ -+-++ +-++- +-- 2069301. 0.176 -0.034 0.064 0.892 0.326 -+-+- -+--- +---- +-+ 1498117. 0.168 0.240 0.166 0.947 0.605 -+--+ --+++ +-++- ++- 1089405. 0.145 0.197 0.042 0.964 0.527 ---++ -+-++ +-++- +-- 1479597. 0.201 -0.215 0.281 0.878 0.243 +++-- --+++ --+++ +-- 916945. 0.150 0.144 0.042 0.959 0.469 ---++ -+-++ +-++- +-- 1031201. 0.193 0.304 0.193 0.868 0.719 -+--- --++- +-+-- --+ 349205. 0.185 0.019 0.056 0.925 0.379 +-+-- +---+ --+-+ +-+ 1760641. 0.191 -0.133 -0.099 0.871 0.274 -+-++ -+-++ +-++- +-- 84437. 0.195 -0.232 0.401 0.850 0.231 -+--- ---+- +-++- ++- 414597. 0.170 0.184 0.317 0.951 0.536 -+--+ ---+- +-+++ +-- 1499113. 0.152 0.200 0.042 0.973 0.537 ---++ -+-++ +-++- +-- 69841. 0.173 0.020 -0.132 0.923 0.367 -+--- -+--+ +-++- +-+ 422185. 0.176 0.090 -0.165 0.902 0.438 -+--- -+-++ +-++- +-+ 176649. 0.152 0.150 0.300 0.955 0.477 ---++ ---++ +-++- +-- 1868025. 0.149 0.132 0.042 0.956 0.455 ---++ -+-++ +-++- +-- 388825. 0.218 0.049 -0.100 0.871 0.440 +---+ -++++ ++++- --+ 746585. 0.144 0.178 0.300 0.968 0.503 ---++ ---++ +-++- +-- 373605. 0.219 -0.332 0.281 0.859 0.227 +++-- --+++ --+++ +-- 973853. 0.166 -0.089 -0.132 0.911 0.276 -+--- -+--+ +-++- +-+ 1063857. 0.216 -0.299 0.281 0.866 0.231 +++-- --+++ --+++ +-- 15553. 0.148 0.226 -0.384 0.954 0.567 -+-++ ++-++ +-++- +-- 136033. 0.160 -0.279 0.641 1.018 0.180 +--+- ----+ -+++- +++ 1160761. 0.160 -0.461 0.641 1.008 0.160 +--+- ----+ -+++- +++ 1155833. 0.117 -0.557 0.525 1.006 0.117* +--++ ----+ -+++- +-+ 1055585. 0.168 -0.340 0.641 1.012 0.175 +--+- ----+ -+++- +++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 1 0.120 - 0.140 0 0.140 - 0.160 2 0.160 - 0.180 2 0.180 - 0.200 3 0.200 - 0.220 7 0.220 - 0.240 9 0.240 - 0.260 7 0.260 - 0.280 10 0.280 - 0.300 12 0.300 - 0.320 11 0.320 - 0.340 6 0.340 - 0.360 7 0.360 - 0.380 11 0.380 - 0.400 16 0.400 - 0.420 8 0.420 - 0.440 14 0.440 - 0.460 11 0.460 - 0.480 19 0.480 - 0.500 17 0.500 - 0.520 14 0.520 - 0.540 16 0.540 - 0.560 14 0.560 - 0.580 13 0.580 - 0.600 9 0.600 - 9.999 17 256. Phase sets refined - best is code 1155833. with CFOM = 0.1167 2.6 seconds CPU time Tangent expanded to 995 out of 995 E greater than 1.200 Highest memory used = 4131 / 10675 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 19 GRID -1.563 -2 -2 1.563 2 2 E-Fourier for 01SOT096 P2(1)2(1)2(1) Maximum = 402.82, minimum = -88.48 highest memory used = 8995 / 16342 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height SI1 0.5525 0.2393 0.2113 1.0000 402.8 Peak list optimization RE = 0.173 for 35 surviving atoms and 995 E-values Highest memory used = 1810 / 8955 0.0 seconds CPU time E-Fourier for 01SOT096 P2(1)2(1)2(1) Maximum = 356.54, minimum = -68.17 highest memory used = 9003 / 16342 0.0 seconds CPU time Peak list optimization RE = 0.130 for 36 surviving atoms and 995 E-values Highest memory used = 1818 / 8955 0.0 seconds CPU time E-Fourier for 01SOT096 P2(1)2(1)2(1) Maximum = 349.39, minimum = -51.08 highest memory used = 9003 / 16342 0.0 seconds CPU time Molecule 1 scale 0.589 inches = 1.497 cm per Angstrom 15 32 10 47 4 45 16 8 14 33 39 3 48 22 28 42 41 13 4424 35 1 37 ** 49 38 12 SI1 25 20 40 36 17 2 31 50 5 51 34 29 18 30 9 43 26 27 23 6 7 11 46 Atom Peak x y z SOF Height Distances and Angles SI1 0. 0.5525 0.2393 0.2113 1.000 1.65 0 5 1.931 0 12 1.894 108.0 0 17 2.886 84.4 28.2 0 19 1.914 106.1 114.8 138.8 0 20 2.923 102.0 30.8 50.0 88.8 0 21 1.909 106.1 111.7 105.2 109.5 140.0 0 22 2.950 133.5 98.6 105.3 95.8 119.2 27.4 0 24 2.847 137.0 30.1 52.9 104.3 49.2 91.2 71.3 0 25 2.817 88.8 95.3 79.4 139.0 125.9 30.0 50.6 87.7 0 28 2.949 132.9 89.4 117.2 30.4 71.2 107.1 83.4 74.1 134.0 0 29 2.845 29.8 93.1 79.6 90.3 76.6 135.9 163.1 122.4 116.4 109.0 0 34 2.886 28.5 135.8 109.8 93.9 128.4 86.7 111.7 161.2 81.3 124.3 51.9 0 35 2.876 102.1 140.6 168.2 30.0 118.5 82.6 77.4 119.2 110.3 51.2 101.1 0 36 2.271 49.9 157.7 131.1 78.9 142.5 77.1 97.3 168.3 82.9 107.9 68.4 0 37 1.887 128.7 29.1 44.9 117.2 55.3 84.8 69.5 13.0 76.5 86.8 121.3 0 42 2.660 123.5 113.9 142.0 21.0 95.7 91.9 75.2 93.9 121.8 25.1 111.2 0 49 2.890 91.9 117.1 135.0 14.8 87.6 118.8 109.3 114.0 145.5 42.5 75.6 0 50 2.363 27.8 132.4 111.9 82.0 115.8 102.1 124.9 162.5 98.2 111.8 40.4 0 51 2.750 39.7 109.8 101.4 69.6 85.9 133.4 151.4 135.1 127.0 93.3 22.7 1 146. 0.7148 0.2052 -0.0007 1.000 2.64 0 13 1.470 0 20 1.340 108.9 0 38 1.169 80.4 52.0 0 44 1.262 126.6 92.7 143.3 2 144. 0.7541 0.3534 0.0486 1.000 2.44 0 20 1.465 0 31 1.438 107.8 0 38 1.443 44.9 83.0 0 40 1.928 95.2 34.1 56.0 3 117. 0.5836 0.1220 -0.0975 1.000 2.04 0 13 1.483 0 14 1.380 121.9 0 33 1.351 119.8 118.2 4 117. 0.5521 -0.0228 -0.2058 1.000 2.24 0 8 1.322 0 10 1.486 119.3 0 16 1.415 124.8 115.9 0 45 1.718 43.0 86.4 143.7 0 47 1.949 39.6 80.1 163.2 35.2 5 115. 0.5982 0.3404 0.2834 1.000 1.65 0 SI1 1.931 0 29 1.513 110.8 0 34 1.504 113.7 112.6 0 36 1.797 74.9 123.0 39.6 0 50 1.115 98.2 88.5 38.2 36.6 0 51 1.768 96.0 38.3 89.0 85.4 54.6 6 114. 0.7836 0.7911 0.0566 1.000 1.21 0 7 1.191 0 11 1.186 128.8 0 23 1.500 114.0 117.1 7 114. 0.7168 0.8446 0.0266 1.000 0.60 0 6 1.191 8 114. 0.5150 0.0588 -0.2310 1.000 1.73 0 4 1.322 0 33 1.401 116.1 0 45 1.174 86.8 131.0 0 47 1.254 98.3 144.4 55.4 9 114. 0.7864 0.5363 0.0770 1.000 2.07 0 18 1.411 0 27 1.346 122.8 10 113. 0.5394 -0.1030 -0.2635 1.000 2.39 0 4 1.486 0 15 1.270 118.4 0 32 1.132 119.7 121.7 11 111. 0.8753 0.8053 0.0888 1.000 1.76 0 6 1.186 0 46 1.969 162.4 12 110. 0.5762 0.2754 0.0971 1.000 1.61 0 SI1 1.894 0 17 1.512 115.4 0 20 1.619 112.4 103.3 0 24 1.538 111.6 113.6 99.0 0 37 0.951 75.0 109.9 138.4 44.9 0 38 2.035 145.3 84.8 32.9 81.8 126.5 13 108. 0.6004 0.2038 -0.0425 1.000 1.91 0 1 1.470 0 3 1.483 112.9 0 24 1.559 101.8 114.6 0 38 1.720 42.1 148.6 92.4 14 107. 0.6239 0.0362 -0.0746 1.000 2.58 0 3 1.380 0 16 1.404 121.2 0 39 1.103 123.2 115.3 15 105. 0.5603 -0.1828 -0.2343 1.000 2.79 0 10 1.270 16 104. 0.6060 -0.0407 -0.1268 1.000 2.68 0 4 1.415 0 14 1.404 115.7 17 101. 0.5536 0.3758 0.0783 1.000 1.13 0 SI1 2.886 0 12 1.512 36.4 0 31 1.554 128.9 106.5 18 101. 0.6872 0.5093 0.0304 1.000 1.51 0 9 1.411 0 30 1.379 118.3 0 31 1.495 119.7 121.8 19 100. 0.6430 0.1358 0.2471 1.000 2.57 0 SI1 1.914 0 28 1.619 112.9 0 35 1.550 111.8 105.3 0 42 1.110 120.8 50.4 55.7 0 49 1.150 139.9 98.4 81.5 98.2 20 100. 0.7097 0.2610 0.0668 1.000 2.47 0 SI1 2.923 0 1 1.340 125.5 0 2 1.465 117.8 112.6 0 12 1.619 36.8 110.8 105.6 0 38 1.110 131.4 56.0 66.5 94.6 0 44 1.884 104.7 42.0 134.6 118.2 97.5 21 99. 0.3918 0.2170 0.2348 1.000 0.73 0 SI1 1.909 0 22 1.532 117.6 0 25 1.504 110.6 108.6 0 48 1.983 145.9 32.5 98.8 22 96. 0.3330 0.1367 0.1888 1.000 0.59 0 SI1 2.950 0 21 1.532 35.0 0 48 1.076 128.9 97.5 23 95. 0.7460 0.6927 0.0491 1.000 1.29 0 6 1.500 0 26 1.380 121.1 0 27 1.417 117.6 121.3 24 95. 0.5160 0.2093 0.0348 1.000 1.41 0 SI1 2.847 0 12 1.538 38.2 0 13 1.559 132.9 104.6 0 37 1.094 22.9 37.8 142.4 25 95. 0.3209 0.3025 0.2201 1.000 0.00 0 SI1 2.817 0 21 1.504 39.4 26 92. 0.6478 0.6688 0.0036 1.000 0.73 0 23 1.380 0 30 1.386 119.4 27 92. 0.8182 0.6248 0.0865 1.000 1.99 0 9 1.346 0 23 1.417 117.5 28 90. 0.6601 0.0599 0.1729 1.000 2.88 0 SI1 2.949 0 19 1.619 36.7 0 42 1.249 64.4 43.2 29 87. 0.7266 0.3609 0.2736 1.000 2.38 0 SI1 2.845 0 5 1.513 39.4 0 43 1.883 145.3 105.9 0 50 1.856 55.7 36.9 97.6 0 51 1.104 73.8 83.4 108.1 51.0 30 86. 0.6162 0.5771 -0.0025 1.000 0.82 0 18 1.379 0 26 1.386 120.4 31 86. 0.6572 0.4096 0.0231 1.000 1.64 0 2 1.438 0 17 1.554 104.8 0 18 1.495 110.6 116.1 0 38 1.910 48.6 88.1 153.3 0 40 1.094 98.3 105.3 119.5 58.9 32 85. 0.5057 -0.0924 -0.3303 1.000 2.10 0 10 1.132 0 47 1.972 88.0 33 84. 0.5301 0.1311 -0.1734 1.000 1.63 0 3 1.351 0 8 1.401 123.8 34 75. 0.5627 0.3286 0.3747 1.000 1.52 0 SI1 2.886 0 5 1.504 37.8 0 36 1.151 47.4 84.1 0 50 0.933 47.8 47.7 64.1 35 63. 0.5843 0.0836 0.3213 1.000 2.42 0 SI1 2.876 0 19 1.550 38.2 0 41 1.090 113.3 141.2 0 42 1.303 67.3 44.8 108.4 0 49 1.789 72.4 39.5 169.5 64.9 36 37. 0.5431 0.2541 0.3546 1.000 1.63 0 SI1 2.271 0 5 1.797 55.2 0 34 1.151 110.7 56.3 0 50 1.121 80.6 36.4 48.4 37 35. 0.5049 0.2422 0.0967 1.000 1.27 0 SI1 1.887 0 12 0.951 75.9 0 24 1.094 144.1 97.3 38 31. 0.6935 0.2837 0.0006 1.000 2.26 0 1 1.169 0 2 1.443 126.5 0 12 2.035 95.4 88.2 0 13 1.720 57.5 169.0 81.0 0 20 1.110 72.0 68.6 52.4 105.9 0 31 1.910 170.3 48.4 76.9 125.8 98.5 0 40 1.639 154.1 77.1 96.0 101.6 132.6 34.8 39 31. 0.6640 0.0215 -0.0124 1.000 2.91 0 14 1.103 40 31. 0.6428 0.3796 -0.0397 1.000 1.61 0 2 1.928 0 31 1.094 47.6 0 38 1.639 46.9 86.3 41 31. 0.5029 0.0495 0.3381 1.000 2.03 0 35 1.090 0 42 1.944 39.5 42 30. 0.6078 0.0649 0.2423 1.000 2.58 0 SI1 2.660 0 19 1.110 38.2 0 28 1.249 90.5 86.4 0 35 1.303 85.8 79.5 161.5 0 41 1.944 96.0 106.3 166.0 32.1 0 49 1.709 79.6 41.8 90.1 71.4 103.3 43 29. 0.7583 0.4592 0.3479 1.000 2.30 0 29 1.883 44 29. 0.7601 0.1408 0.0417 1.000 3.16 0 1 1.262 0 20 1.884 45.3 45 28. 0.5607 0.0432 -0.2960 1.000 2.03 0 4 1.718 0 8 1.174 50.2 0 47 1.130 83.6 66.0 46 27. 1.0443 0.8158 0.1079 1.000 2.79 0 11 1.969 47 26. 0.4630 0.0339 -0.2971 1.000 1.45 0 4 1.949 0 8 1.254 42.1 0 32 1.972 70.8 111.7 0 45 1.130 61.2 58.7 82.4 48 26. 0.2640 0.1253 0.2337 1.000 0.23 0 21 1.983 0 22 1.076 50.0 49 26. 0.7251 0.1195 0.2860 1.000 3.16 0 SI1 2.890 0 19 1.150 25.2 0 35 1.789 71.5 59.0 0 42 1.709 64.9 40.0 43.7 50 26. 0.6195 0.3000 0.3415 1.000 1.95 0 SI1 2.363 0 5 1.115 54.0 0 29 1.856 83.9 54.6 0 34 0.933 115.2 94.1 125.0 0 36 1.121 71.4 107.0 155.3 67.4 0 51 1.444 89.1 86.4 36.5 150.2 140.6 51 26. 0.7371 0.2961 0.3093 1.000 2.68 0 SI1 2.750 0 5 1.768 44.3 0 29 1.104 83.5 58.2 0 50 1.444 59.2 39.0 92.5 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 14:33:46 Total CPU time: 3.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++