+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src1588 started at 22:55:32 on 20 Nov 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src1588 in C222(1) CELL 0.71073 7.4019 15.8155 26.8034 90.000 90.000 90.000 ZERR 8.00 0.0002 0.0003 0.0004 0.000 0.000 0.000 LATT -7 SYMM -X, -Y, 0.5+Z SYMM -X, Y, 0.5-Z SYMM X, -Y, -Z SFAC C H N O UNIT 136 168 8 32 V = 3137.73 At vol = 17.8 F(000) = 1296.0 mu = 0.09 mm-1 Max single Patterson vector = 8.5 cell wt = 2426.78 rho = 1.284 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 -3.00 0.00 0.30 0.06 Observed but should be systematically absent 0.00 3.00 0.00 0.66 0.10 Observed but should be systematically absent 0.00 -3.00 0.00 0.51 0.11 Observed but should be systematically absent 0.00 -5.00 0.00 0.78 0.14 Observed but should be systematically absent 1.00 6.00 0.00 0.23 0.05 Observed but should be systematically absent 1.00 2.00 -1.00 0.49 0.10 Observed but should be systematically absent -1.00 2.00 1.00 0.55 0.11 Observed but should be systematically absent 1.00 -2.00 1.00 0.67 0.09 Observed but should be systematically absent 1.00 -2.00 1.00 0.45 0.10 Observed but should be systematically absent -1.00 -2.00 -1.00 0.53 0.10 Observed but should be systematically absent -1.00 -2.00 -1.00 0.50 0.09 Observed but should be systematically absent -1.00 2.00 1.00 0.43 0.06 Observed but should be systematically absent 1.00 -2.00 -1.00 0.64 0.09 Observed but should be systematically absent -1.00 -2.00 1.00 0.56 0.11 Observed but should be systematically absent -1.00 2.00 -1.00 0.63 0.10 Observed but should be systematically absent -1.00 -2.00 1.00 0.59 0.07 Observed but should be systematically absent 1.00 2.00 1.00 0.36 0.09 Observed but should be systematically absent 1.00 2.00 1.00 0.49 0.12 Observed but should be systematically absent 0.00 3.00 -1.00 0.14 0.02 Observed but should be systematically absent 0.00 3.00 1.00 0.18 0.02 Observed but should be systematically absent -1.00 0.00 -2.00 0.66 0.10 Observed but should be systematically absent 1.00 0.00 2.00 0.40 0.06 Observed but should be systematically absent 1.00 0.00 -2.00 0.44 0.10 Observed but should be systematically absent -1.00 0.00 -2.00 0.56 0.04 Observed but should be systematically absent 1.00 0.00 -2.00 0.46 0.07 Observed but should be systematically absent -1.00 0.00 -2.00 0.56 0.05 Observed but should be systematically absent 1.00 0.00 2.00 0.44 0.05 Observed but should be systematically absent 1.00 0.00 2.00 0.45 0.10 Observed but should be systematically absent 1.00 0.00 -2.00 0.51 0.11 Observed but should be systematically absent -1.00 0.00 2.00 0.44 0.05 Observed but should be systematically absent -1.00 2.00 2.00 0.53 0.12 Observed but should be systematically absent 0.00 -3.00 -2.00 0.51 0.10 Observed but should be systematically absent 0.00 3.00 -2.00 0.32 0.07 Observed but should be systematically absent 0.00 -3.00 2.00 0.32 0.06 Observed but should be systematically absent 0.00 -3.00 -2.00 0.48 0.09 Observed but should be systematically absent 0.00 -3.00 2.00 0.71 0.16 Observed but should be systematically absent 0.00 -3.00 -2.00 0.51 0.12 Observed but should be systematically absent 0.00 -3.00 -2.00 0.44 0.04 Observed but should be systematically absent 0.00 3.00 -2.00 0.46 0.04 Observed but should be systematically absent 1.00 0.00 3.00 0.97 0.22 Observed but should be systematically absent 1.00 0.00 3.00 0.94 0.11 Observed but should be systematically absent -1.00 0.00 3.00 0.81 0.12 Observed but should be systematically absent -1.00 0.00 3.00 0.98 0.13 Observed but should be systematically absent 1.00 0.00 3.00 1.00 0.04 Observed but should be systematically absent -1.00 0.00 -3.00 1.09 0.10 Observed but should be systematically absent -1.00 0.00 -3.00 1.24 0.05 Observed but should be systematically absent 1.00 0.00 -3.00 1.16 0.07 Observed but should be systematically absent 1.00 0.00 3.00 0.96 0.08 Observed but should be systematically absent 1.00 0.00 -3.00 1.10 0.11 Observed but should be systematically absent 1.00 0.00 -3.00 1.14 0.02 Observed but should be systematically absent ** Etc. ** 58093 Reflections read, of which 29872 rejected Maximum h, k, l and 2-Theta = 9. 20. 34. 55.68 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 3 1 7.97 0.14 0.96 1 9 1 4.84 0.14 1.34 4 2 4 4.85 0.10 0.56 1 7 5 26.00 5.44 77.28 2065 Unique reflections, of which 2021 observed R(int) = 0.0500 R(sigma) = 0.0229 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. 16. 46. 57. 83. 84. 69. 86. 113. 157. 222. 342. 489. N(measured) 8. 16. 46. 58. 83. 84. 69. 89. 113. 158. 225. 345. 507. N(theory) 11. 18. 46. 58. 83. 85. 70. 89. 113. 162. 225. 346. 507. 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 = 7500 / 10325 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 631 510 396 304 230 183 145 116 93 73 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.018 0.953 0.974 0.704 1.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src1588 in C222(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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 128 mtpr 40 mnqr 10 TREF np 256. nE 197 kapscal 0.850 ntan 3 wn -0.679 FMAP code 8 PLAN npeaks -32 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 128 Reflections and 1291. unique TPR for phase annealing 197 Phases refined using 4821. unique TPR 265 Reflections and 8207. unique TPR for R(alpha) 0.2 seconds CPU time 1990 Unique negative quartets found, 1322 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 4183 / 24948 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 8 2.867 0.81 4 0 6 2.455 0.60 6 0 10 2.635 0.45 2 0 6 2.119 0.25 0 14 8 2.415 0.52 0 12 14 2.886 0.43 0 12 6 2.211 0.38 0 10 20 2.323 0.59 0 4 12 1.892 0.44 4 0 4 2.323 0.59 0 2 26 2.341 0.54 0 14 2 2.294 0.64 0 4 18 2.023 0.50 0 12 8 1.848 0.47 2 0 18 1.876 0.36 0 2 4 1.465 0.52 0 14 4 1.874 0.71 0 10 0 1.507 0.45 4 4 0 2.011 0.02 0 6 4 1.505 0.48 2 0 10 1.437 0.27 2 12 0 2.025 2 14 0 2.059 0.89 0 12 2 1.765 0.46 0 4 24 1.542 0.38 4 0 12 1.457 0.71 2 0 4 1.360 0.60 0 4 0 1.311 0.40 2 0 14 1.326 0.45 0 0 10 1.373 0.70 0 0 16 1.262 0.83 0 6 8 1.208 0.55 0 0 26 1.416 0.69 0 12 12 1.565 0.59 0 8 16 1.259 0.50 4 12 0 1.450 0.83 0 4 20 1.453 0.46 Expected value of Sigma-1 = 0.529 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 8 2.867 0 sigma-1 = 0.807 2 2 1 2.256 random phase 0 12 6 2.211 0 or 180 at random 1 3 4 2.004 random phase 1 3 3 1.757 random phase 4 0 4 2.323 0 or 180 at random 3 7 21 2.365 random phase 1 3 2 1.785 random phase 2 2 2 1.494 random phase 4 4 0 2.011 180 sigma-1 = 0.016 1 1 8 1.545 random phase 2 14 0 2.059 0 sigma-1 = 0.890 4 2 8 1.559 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 257 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6911 / 58193 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src1588 in C222(1) Phase annealing cycle: 1 Beta = 0.17840 Ralpha 0.342 0.263 0.133 0.192 0.192 0.348 0.176 0.297 0.184 0.430 0.332 0.188 0.131 0.277 0.144 0.261 0.312 0.269 0.200 0.200 Nqual -0.215-0.042 0.118 0.024-0.093 0.084-0.003-0.033-0.016-0.250-0.015 0.029 0.491-0.005 0.084-0.113-0.155-0.295-0.025-0.100 Mabs 0.690 0.722 0.915 0.827 0.831 0.672 0.838 0.727 0.846 0.644 0.692 0.835 1.210 0.723 0.895 0.803 0.716 0.737 0.831 0.842 Phase annealing cycle: 2 Beta = 0.19822 Ralpha 0.459 0.355 0.154 0.268 0.267 0.516 0.228 0.287 0.232 0.506 0.458 0.289 0.097 0.316 0.169 0.297 0.388 0.398 0.264 0.246 Nqual -0.450-0.505-0.139-0.287-0.348-0.378-0.393-0.364-0.367-0.468-0.351-0.385-0.105-0.361-0.107-0.380-0.389-0.470-0.280-0.476 Mabs 0.639 0.676 0.848 0.748 0.741 0.612 0.780 0.732 0.767 0.611 0.627 0.712 1.029 0.681 0.837 0.741 0.678 0.657 0.759 0.771 Phase annealing cycle: 3 Beta = 0.22025 Ralpha 0.340 0.323 0.140 0.200 0.243 0.416 0.178 0.196 0.215 0.533 0.421 0.353 0.085 0.276 0.149 0.297 0.342 0.436 0.279 0.248 Nqual -0.504-0.358-0.100-0.334-0.381-0.454-0.423-0.304-0.467-0.528-0.458-0.425-0.119-0.484-0.054-0.471-0.441-0.542-0.249-0.594 Mabs 0.694 0.688 0.880 0.801 0.755 0.641 0.826 0.811 0.771 0.603 0.647 0.678 1.074 0.714 0.876 0.735 0.688 0.637 0.753 0.765 Phase annealing cycle: 4 Beta = 0.24472 Ralpha 0.311 0.368 0.165 0.200 0.261 0.369 0.192 0.196 0.229 0.387 0.477 0.313 0.097 0.283 0.141 0.318 0.345 0.466 0.287 0.295 Nqual -0.406-0.450-0.183-0.406-0.394-0.518-0.529-0.326-0.566-0.494-0.327-0.364-0.097-0.393 0.037-0.442-0.440-0.551-0.254-0.634 Mabs 0.715 0.673 0.824 0.793 0.739 0.676 0.807 0.832 0.775 0.660 0.628 0.708 1.063 0.712 0.904 0.735 0.692 0.624 0.762 0.722 Phase annealing cycle: 5 Beta = 0.27191 Ralpha 0.307 0.313 0.156 0.185 0.236 0.268 0.205 0.171 0.231 0.391 0.348 0.264 0.088 0.253 0.139 0.283 0.314 0.444 0.260 0.215 Nqual -0.474-0.426-0.233-0.322-0.483-0.401-0.453-0.292-0.550-0.552-0.267-0.478-0.207-0.503-0.033-0.496-0.435-0.567-0.250-0.564 Mabs 0.718 0.690 0.845 0.824 0.764 0.755 0.798 0.852 0.780 0.655 0.667 0.737 1.079 0.742 0.900 0.754 0.714 0.633 0.781 0.772 Phase annealing cycle: 6 Beta = 0.30212 Ralpha 0.267 0.288 0.145 0.175 0.212 0.285 0.179 0.140 0.200 0.342 0.296 0.227 0.089 0.245 0.127 0.268 0.313 0.332 0.269 0.186 Nqual -0.482-0.581-0.310-0.379-0.602-0.349-0.573-0.424-0.514-0.597-0.384-0.384-0.241-0.540-0.012-0.450-0.472-0.535-0.368-0.453 Mabs 0.743 0.705 0.846 0.831 0.773 0.760 0.812 0.863 0.808 0.678 0.709 0.783 1.069 0.744 0.923 0.766 0.713 0.682 0.762 0.827 Phase annealing cycle: 7 Beta = 0.33569 Ralpha 0.245 0.282 0.141 0.182 0.230 0.282 0.181 0.142 0.213 0.333 0.283 0.249 0.084 0.251 0.144 0.221 0.339 0.291 0.273 0.181 Nqual -0.605-0.550-0.432-0.503-0.539-0.395-0.500-0.481-0.494-0.522-0.277-0.446-0.222-0.514-0.182-0.412-0.455-0.645-0.316-0.425 Mabs 0.761 0.713 0.856 0.808 0.769 0.772 0.806 0.865 0.796 0.681 0.734 0.755 1.083 0.741 0.902 0.806 0.697 0.706 0.770 0.827 Phase annealing cycle: 8 Beta = 0.37299 Ralpha 0.238 0.272 0.148 0.175 0.179 0.267 0.157 0.137 0.216 0.281 0.236 0.254 0.085 0.222 0.124 0.221 0.342 0.261 0.222 0.206 Nqual -0.557-0.556-0.470-0.506-0.469-0.461-0.520-0.392-0.507-0.457-0.362-0.528-0.268-0.481-0.194-0.497-0.445-0.589-0.396-0.457 Mabs 0.758 0.715 0.854 0.808 0.822 0.775 0.815 0.870 0.784 0.708 0.765 0.744 1.062 0.765 0.908 0.789 0.694 0.732 0.800 0.822 Phase annealing cycle: 9 Beta = 0.41443 Ralpha 0.221 0.210 0.151 0.189 0.175 0.229 0.158 0.118 0.191 0.223 0.200 0.236 0.089 0.222 0.120 0.187 0.279 0.218 0.206 0.203 Nqual -0.566-0.498-0.441-0.573-0.351-0.331-0.478-0.338-0.520-0.465-0.263-0.455-0.293-0.504-0.087-0.491-0.440-0.660-0.444-0.466 Mabs 0.793 0.775 0.853 0.808 0.832 0.811 0.826 0.881 0.809 0.759 0.794 0.763 1.077 0.785 0.931 0.823 0.736 0.751 0.823 0.823 Phase annealing cycle: 10 Beta = 0.46048 Ralpha 0.210 0.161 0.140 0.169 0.134 0.186 0.164 0.120 0.193 0.220 0.200 0.209 0.090 0.211 0.138 0.210 0.276 0.212 0.225 0.207 Nqual -0.578-0.442-0.354-0.562-0.406-0.333-0.514-0.475-0.571-0.557-0.213-0.435-0.228-0.538-0.173-0.374-0.448-0.698-0.396-0.531 Mabs 0.811 0.823 0.871 0.816 0.848 0.846 0.826 0.886 0.800 0.762 0.797 0.784 1.072 0.794 0.909 0.831 0.739 0.757 0.813 0.822 Phase refinement cycle: 1 Ralpha 0.477 0.677 0.481 0.620 0.664 0.464 0.547 0.444 0.695 0.792 0.626 0.872 0.212 0.891 0.385 0.516 0.904 1.045 0.676 0.518 Nqual -0.020 0.095 0.304-0.228-0.077 0.125-0.147 0.044-0.135-0.126 0.158-0.249 0.563-0.229 0.234 0.085-0.066-0.436 0.131 0.040 Mabs 0.641 0.564 0.633 0.580 0.569 0.645 0.608 0.649 0.568 0.542 0.586 0.526 0.864 0.521 0.685 0.631 0.523 0.495 0.574 0.632 Phase refinement cycle: 2 Ralpha 0.153 0.162 0.163 0.152 0.164 0.149 0.146 0.140 0.209 0.152 0.183 0.173 0.142 0.183 0.131 0.189 0.225 0.230 0.236 0.173 Nqual 0.020 0.262 0.403-0.004 0.021 0.231-0.137-0.014 0.249 0.063 0.426-0.261 0.346 0.006 0.214 0.175 0.319-0.274 0.009 0.123 Mabs 1.005 0.921 0.960 0.957 0.909 1.024 0.972 0.994 0.903 0.896 0.996 0.858 1.176 0.849 1.063 0.964 0.860 0.797 0.870 0.972 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.167 -0.060 0.445 0.948 0.551 ++--- ++--+ ---++ +-+-- --+++ +---+ +---- ++ 810089. 0.163 0.158 -0.013 0.935 0.864 ++--+ ----- +++-+ -+-+- ++++- +++-- -++-+ -+ 1953293. 0.181 0.198 0.561 0.908 0.950 ++--+ -++++ +--+- ----+ --+-+ --+-+ +++-- +- 1377857. 0.167 0.173 0.095 0.982 0.892 ----+ ++++- +++++ +++-+ ---++ --+-+ +++++ -+ 597829. 0.197 -0.057 0.160 0.861 0.583 +++++ +++++ +++++ +-+-- +-++- -++++ -+--+ ++ 891993. 0.163 0.091 0.556 0.972 0.756 -++-- ++-++ --+-- -+--- -+++- +++++ +-+++ ++ 265661. 0.166 -0.257 0.382 0.933 0.345 ++--- -+-++ --+++ -++-+ +-++- -+--- +--++ ++ 1328305. 0.153 -0.208 0.517 0.945 0.375 +++++ +++++ +++++ ++--+ +++++ +++++ +++++ ++ 350069. 0.228 -0.028 0.548 0.867 0.652 ++--+ +++++ ++++- +++-+ ---++ +-+-+ +++++ ++ 1750345. 0.177 -0.073 0.475 0.873 0.544 ++-+- -+++- ++++- -++-+ --+-+ -+--- ++-+- ++ 363117. 0.189 0.225 0.198 0.949 1.006 -+++- ++--+ --+-- -+--- -++-- -++++ -+--+ ++ 1815585. 0.197 -0.136 0.432 0.831 0.491 +++-+ -+++- ----+ ----- ++++- ----+ +++-+ ++ 689317. 0.146 0.099 0.711 1.113 0.752 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 1349433. 0.201 -0.087 0.110 0.834 0.551 ++--- +--++ +++-- +--++ --+-+ --+-+ +++-- -- 455709. 0.143 0.030 0.299 0.990 0.645 -+++- ++--+ --+-- -+--- -++-- -++++ -++++ ++ 181393. 0.199 0.077 0.470 0.936 0.770 ++++- +++-+ +++++ -++-+ --+-- +-++- ++-+- ++ 906965. 0.238 0.133 0.381 0.844 0.897 +++-- ++++- --+++ -++-+ +-+++ -+--- +-++- +- 340521. 0.233 -0.294 0.263 0.790 0.381 --+-+ +---- ++--- ----- ++++- +--++ ---+- ++ 1702605. 0.259 -0.189 0.279 0.806 0.499 +---+ --+++ ---+- ++-++ -++-+ +++-- ++-++ +- 124417. 0.195 0.007 0.533 0.915 0.665 +++-- +++-+ +++++ --+-- --+-- ++++- ++-+- ++ 622085. 0.181 -0.175 0.379 0.877 0.435 ++-+- -+-+- -+++- +++-- --+-- --++- +--+- ++ 1013273. 0.171 0.144 0.496 0.877 0.848 ++--+ -++++ +--++ ----+ --+-+ --+++ +++-- +- 872061. 0.176 -0.037 0.398 0.907 0.589 ++--+ -+++- +--+- ----- +++-- --+-- +-+-- +- 166001. 0.166 0.144 0.459 0.973 0.842 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 830005. 0.236 -0.204 0.119 0.823 0.462 +-+-+ -+--+ ++--+ +-+-- ---++ -+-+- +-+-- -+ 2052873. 0.155 0.270 -0.201 0.949 1.056 ++++- --+++ ----+ +--+- +---- +++++ +-+-+ -- 1875757. 0.220 0.103 0.517 0.933 0.831 +++++ +++++ +++++ ++--+ +++++ +++++ +++++ ++ 990177. 0.209 0.076 0.139 0.851 0.778 +++++ -++++ +--++ --+-- +-++- ---+- -++-- +- 756581. 0.230 -0.363 0.100 0.781 0.330 +-++- ----+ +-+-+ +-+-- +---+ ++-++ +-+-- -- 1685753. 0.245 -0.465 0.158 0.772 0.290 ----+ -++-+ ---+- ----- -+--- ++--- +--+- -- 40157. 0.179 -0.016 0.334 0.864 0.619 +++-+ -+++- +--++ ----+ +-++- ---+- +++-- ++ 200785. 0.200 -0.041 0.080 0.860 0.606 ++-+- ++-+- ----- -+--+ -+--- -++++ ----+ ++ 727901. 0.218 -0.321 0.384 0.791 0.347 ++-+- ---+- +-+++ +++-+ --+-- ---+- ++-+- ++ 93977. 0.185 -0.179 0.172 0.873 0.435 +---- ---++ -+-+- --++- +-+-+ +-+++ +++-- +- 1995085. 0.200 -0.087 -0.294 0.874 0.551 +-++- ---++ +-+-+ +--+- +---+ +++++ +++-- -+ 1542353. 0.188 -0.062 0.370 0.928 0.569 +++++ -+++- +--+- ----- -++-- --+-- +-+-- +- 252273. 0.164 0.066 0.676 1.085 0.718 +---+ ----+ --++- ++--- -++-- ++--- +--+- ++ 984441. 0.171 0.352 0.725 1.077 1.235 +---+ --+-+ ---+- ++--- -++-- ++--- +--+- +- 1131949. 0.168 -0.597 0.589 0.874 0.175 +++++ +++-+ +++++ ++--+ +++++ ++-++ +++++ +- 1298669. 0.172 0.210 0.438 0.966 0.962 -+--- --+-+ ----+ -+--- +++-+ +++-- ++-+- +- 1642629. 0.185 0.210 0.435 0.919 0.974 +-+++ ----+ ++-++ +---- +++++ +-+-+ +-++- ++ 1466601. 0.235 -0.232 0.317 0.804 0.435 -+-+- -++-- +---+ -+--+ +++-+ +---+ +--++ ++ 1009445. 0.162 0.095 0.556 0.971 0.761 -++-- ++-++ --+-- -+--- -+++- +++++ +-+++ ++ 76845. 0.205 -0.133 0.360 0.845 0.503 ++-++ ++++- ++++- +---- -+++- ---+- ++--+ ++ 1219837. 0.149 0.185 0.152 1.004 0.895 ++--- --+++ --+-- +--++ -++-- +-+-+ ++--- -- 1132181. 0.210 0.126 0.165 0.876 0.858 -++++ +++++ +++-+ +-+-- +-++- --+-+ ++--+ ++ 60721. 0.160 0.086 0.459 0.968 0.746 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 1518025. 0.160 0.072 0.202 0.990 0.725 --+-- ---+- --+-- +---+ +++-+ --+-+ ++--- +- 1125493. 0.204 -0.259 0.321 0.812 0.380 -++-- -+--- ----- +-+-+ +-+-- +--++ ++--- ++ 813081. 0.158 -0.450 0.680 0.911 0.211 +++-+ +++-+ +++++ -+--+ +++++ ++-++ ++++- +- 1968253. 0.167 0.003 0.518 0.858 0.633 ++--+ -++++ +--++ ----+ --++- ---+- ++++- +- 286329. 0.182 -0.049 0.385 0.874 0.579 +-+-- -+-++ -+-+- --+-+ +-+-+ --+++ +++-- +- 1839241. 0.172 0.058 0.649 1.077 0.715 +---+ ----+ --++- ++--- -++-+ ++--- +--+- +- 600553. 0.251 -0.005 0.430 0.813 0.704 +++-- +++-- +++++ +++-+ +-+-+ ++--- --+++ +- 1206709. 0.150 0.383 -0.311 0.951 1.277 ++++- ---++ --+-+ +--++ +---- +++++ +---+ -- 1848721. 0.206 -0.276 0.114 0.833 0.368 +++++ -++++ ----+ ----+ +-++- ---+- --+-+ ++ 1447645. 0.192 0.020 0.040 0.945 0.681 +---+ +++++ +---- -+++- --+++ ++--- +---- -+ 644529. 0.164 -0.132 0.479 0.906 0.464 ++--+ -+++- +--+- +---- +++-- --+-+ +-+-- +- 1612985. 0.074 -0.706 0.390 0.975 0.074* +-++- --+-+ -+-++ --+-- +-+-- +--+- +-+-- ++ 1431645. 0.177 0.065 0.022 0.951 0.731 +---+ +++++ +---- -+++- --+++ +++-- ++--+ -+ 1229893. 0.155 0.199 0.459 0.979 0.926 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 539541. 0.183 0.095 0.306 0.932 0.782 ++-++ -+++- +--+- -+--+ -+--+ --+-+ +-+-- +- 1433161. 0.161 0.049 0.459 0.958 0.691 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 971829. 0.143 0.136 0.711 1.115 0.808 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 412661. 0.168 -0.400 0.568 0.902 0.246 +++-+ +++-- +++++ -+--+ +-+++ -+--+ +-++- +- 211797. 0.165 -0.126 0.387 0.933 0.470 ++-++ -+++- +--+- ----- -++-- --+-- +-+-- +- 2058549. 0.168 -0.098 0.372 0.887 0.505 --+++ +---+ +-+-+ -++-+ --++- ++--+ -++++ ++ 1000441. 0.218 -0.561 0.711 0.771 0.232 ++--+ +++-+ ++++- +---- --++- +---+ ++-++ ++ 1250977. 0.149 0.061 0.313 0.988 0.696 -+++- ++--+ +-+-- -+--- -++-- -++++ -++++ ++ 1720081. 0.178 -0.013 0.003 0.958 0.622 +---+ +++++ +---- -+++- --+++ +++-- +---- -+ 1804545. 0.170 -0.189 0.602 0.957 0.410 ++--- +++-+ +-++- --+-+ --++- +---+ ++--+ +- 168869. 0.188 0.121 0.465 0.919 0.827 +-+-- +++-+ +++++ --+-- --+-- +-++- ++-+- ++ 1412773. 0.162 -0.189 0.512 0.963 0.403 ++--- +++-+ --++- --+-+ --++- +---- ++--+ +- 1379033. 0.166 0.116 0.459 0.987 0.798 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 462425. 0.139 0.209 0.204 1.008 0.927 --+-- ---+- ----- +---+ +++-+ --+-+ ++--- +- 1534273. 0.167 -0.310 0.587 0.925 0.303 +++++ ++--+ +++++ ++--- ++++- ++-++ +-++- +- 1305297. 0.151 0.048 0.492 0.971 0.680 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++++ +- 1927917. 0.142 0.147 0.711 1.127 0.825 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 921393. 0.144 0.184 0.711 1.110 0.888 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 1226617. 0.128 0.202 0.711 1.141 0.904 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 123529. 0.148 -0.033 0.424 1.021 0.565 ----- --+-+ -+--+ -+--- +++++ ++++- ++-+- +- 742953. 0.145 0.081 0.711 1.116 0.723 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 295001. 0.180 -0.214 0.431 0.904 0.396 +++-- -+-++ -++++ -++-+ +-+-- -+--- +--++ ++ 1282997. 0.159 0.124 0.509 0.930 0.803 +++++ -++++ +++++ -+--+ +++-+ -+--+ +++-- +- 2029093. 0.212 -0.032 0.564 0.875 0.631 +++-- -+--- +++++ +++-+ --+-- +++-- +--+- ++ 1225725. 0.221 0.159 0.533 0.892 0.923 +--++ +---- ++--- -++-- --+-- ++--+ ---++ +- 1423341. 0.216 -0.081 0.493 0.878 0.573 ++--- ++--+ --++- +-+-- --+++ +---+ +---+ ++ 266077. 0.171 0.008 0.524 0.922 0.642 +++-- -++-+ +++++ --+-- --+-- +-++- ++-+- ++ 228133. 0.150 0.013 0.453 0.969 0.629 -+--+ +++++ +++-+ --+-- --+-+ ----+ +++-+ +- 1934321. 0.181 0.074 0.539 0.914 0.748 +-+-+ +---- ++-++ +---- -++++ ----+ ++++- ++ 1292929. 0.151 0.175 0.711 1.109 0.879 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 1503317. 0.149 0.265 0.711 1.107 1.041 +---+ ----+ +-++- -+--+ -++-- ++--- ++-+- +- 49349. 0.157 0.039 0.262 0.984 0.672 --+-- --++- --+-- +---+ +++-- --+-+ ++--- ++ 1931341. 0.178 -0.130 0.406 0.932 0.479 ++-++ -+++- +--+- ----- -++-- --+-- +++-- +- 1756857. 0.150 0.203 0.711 1.097 0.927 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 465057. 0.142 0.214 0.717 1.104 0.939 +---+ ----+ +-++- ++--+ -++-- ++--- ++-++ +- 183361. 0.178 0.066 0.474 0.906 0.733 ++--+ -++++ +--++ +---- --+-- --+-- +-+-- +- 267477. 0.202 0.240 0.387 0.915 1.047 ---++ +---- ++--- -++-+ --+-- ++--+ -+--+ +- 1027993. 0.153 0.020 0.534 0.974 0.642 -+--+ +++++ +++-+ +-+-- --+-- ----+ +++++ +- 1957897. 0.143 0.076 0.482 0.961 0.713 --+-- +-+-- -++-- +---- ++++- +--++ +-+++ ++ 534001. 0.135 0.194 0.246 0.997 0.897 -+++- ++--+ --+-- -+--- -++-- -++-+ -+-+- ++ 500389. 0.179 -0.053 0.333 0.930 0.571 +++-+ -+++- +--++ ----- +++-- --+-- +-+-- +- 1404549. 0.171 -0.083 0.493 0.921 0.526 ++--- ++--+ --++- +-+-- --+++ +---+ +---+ ++ 1629133. 0.139 0.230 0.717 1.125 0.966 +---+ ----+ +-++- ++--+ -++-- ++--- ++-++ +- 1559293. 0.196 -0.010 0.481 0.852 0.644 ++--+ -++++ +--++ ----+ --++- --++- ++++- +- 404793. 0.170 0.196 0.481 0.887 0.936 ++--+ -++++ +--++ ----+ --+++ --+++ +++-- +- 1505009. 0.158 -0.026 0.477 0.951 0.584 -+--+ -++++ +++-+ --+-- --+-+ ----+ +++-+ +- 1035741. 0.170 0.007 0.639 0.946 0.641 +-+-+ +---- ++-++ -+--+ -+++- -++++ ++++- +- 661937. 0.148 0.252 0.717 1.094 1.015 +---+ ----+ +-++- ++--+ -++-- ++--- ++-++ +- 572853. 0.144 0.222 0.711 1.109 0.955 +---+ ----+ +-++- -+--+ -++-- ++--- ++-+- +- 800217. 0.127 0.108 0.711 1.125 0.746 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 1620313. 0.146 0.281 0.364 1.019 1.068 --+-- --++- ----- +---+ -++-- --+-+ ++--- +- 1190989. 0.181 0.281 0.393 0.966 1.103 -++-+ ++++- +++-+ +-+-- --+-+ ---++ +++-+ +- 74721. 0.160 0.265 0.137 0.995 1.051 ++--- --+++ --+-- +--++ -++-- +-+-+ ++--- -+ 384789. 0.175 0.072 0.350 0.927 0.739 ++--+ -+++- +--++ ----- +++-- --+-- +-+-- +- 594033. 0.141 -0.457 0.589 0.927 0.190 +++++ +++-+ +++++ ++--+ +++++ ++-++ +++++ +- 1335249. 0.159 0.059 0.459 0.967 0.703 -+--+ +++++ +++-+ +-+-- --+-+ ----+ +++-+ +- 1569809. 0.158 0.295 0.121 0.986 1.106 ++--- ---++ ----- +--++ -++-- +-+-+ ++--- -- 1721625. 0.218 -0.301 -0.151 0.814 0.361 ++--+ -++++ +-+++ +--+- +---- --+-- +++-- ++ 2072749. 0.167 -0.027 0.639 0.941 0.592 +-+-+ +---- ++-++ -+--+ -+++- -++++ ++++- +- 1049361. 0.187 -0.110 0.387 0.914 0.511 ++-++ -+++- +--+- ----- -++-- --+-- +-+-- +- 812129. 0.150 0.208 0.711 1.124 0.937 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 344325. 0.186 0.145 0.003 0.983 0.864 +---+ +++++ +---- -+++- --+++ +++-- +---- -+ 1063857. 0.175 -0.250 0.601 0.926 0.359 ++--- +++-+ +-++- --+-+ --++- +---+ ++--- +- 1615365. 0.159 -0.193 0.486 0.920 0.394 ++--- ++--+ --++- --+-- --+++ +---+ +---- ++ 1803557. 0.134 0.219 0.711 1.137 0.940 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 1045101. 0.137 0.212 0.717 1.123 0.930 +---+ ----+ +-++- ++--+ -++-- ++--- ++-++ +- 1887409. 0.151 0.173 0.711 1.117 0.877 +---+ ----+ +-++- -+--+ -++-- ++--- ++-++ +- 253249. 0.095 -0.682 0.406 0.950 0.095 +-++- --+-+ -+-++ --+-- +-+-- +--+- +-+-- +- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 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 5 0.200 - 0.220 4 0.220 - 0.240 3 0.240 - 0.260 3 0.260 - 0.280 2 0.280 - 0.300 4 0.300 - 0.320 7 0.320 - 0.340 5 0.340 - 0.360 3 0.360 - 0.380 5 0.380 - 0.400 5 0.400 - 0.420 4 0.420 - 0.440 8 0.440 - 0.460 5 0.460 - 0.480 8 0.480 - 0.500 4 0.500 - 0.520 4 0.520 - 0.540 4 0.540 - 0.560 8 0.560 - 0.580 7 0.580 - 0.600 7 0.600 - 9.999 148 256. Phase sets refined - best is code 1612985. with CFOM = 0.0739 2.7 seconds CPU time Tangent expanded to 631 out of 631 E greater than 1.200 Highest memory used = 2674 / 6409 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 11 GRID -3.125 -2 -1 3.125 2 1 E-Fourier for 2007src1588 in C222(1) Maximum = 199.48, minimum = -62.18 highest memory used = 8842 / 18493 0.1 seconds CPU time Peak list optimization RE = 0.178 for 22 surviving atoms and 631 E-values Highest memory used = 1657 / 5679 0.1 seconds CPU time E-Fourier for 2007src1588 in C222(1) Maximum = 182.03, minimum = -55.90 highest memory used = 8842 / 18493 0.1 seconds CPU time Peak list optimization RE = 0.169 for 22 surviving atoms and 631 E-values Highest memory used = 1657 / 5679 0.0 seconds CPU time E-Fourier for 2007src1588 in C222(1) Maximum = 191.17, minimum = -50.52 highest memory used = 8842 / 18493 0.0 seconds CPU time Molecule 1 scale 0.910 inches = 2.311 cm per Angstrom 4 25 19 12 20 28 10 17 8 20 28 14 27 1 21 24 9 30 16 18 11 13 31 7 23 2 22 29 26 15 6 32 5 3 32 Atom Peak x y z SOF Height Distances and Angles 1 191. 0.1701 0.1960 0.1907 1.000 1.59 0 20 1.308 0 21 1.451 114.8 0 27 1.136 101.1 93.4 2 174. 0.0793 0.2838 0.0509 1.000 1.18 0 6 1.355 0 7 1.530 108.8 0 13 1.387 127.7 123.3 0 26 0.937 55.2 113.8 95.9 0 29 0.968 51.6 91.0 126.3 106.9 3 162. 0.1190 0.2558 -0.0317 1.000 1.69 0 6 1.207 0 26 1.816 37.3 4 159. 0.3965 0.3003 0.3462 1.000 2.57 0 12 1.345 0 19 1.443 115.7 0 25 1.020 54.5 103.3 5 155. -0.0030 0.3768 -0.0056 1.000 0.62 0 6 1.319 0 15 1.387 106.8 0 29 1.761 37.3 74.0 6 154. 0.0652 0.3008 0.0015 1.000 1.18 0 2 1.355 0 3 1.207 125.4 0 5 1.319 110.6 123.8 0 26 1.125 43.2 102.2 116.5 0 29 1.070 45.2 127.2 94.4 88.3 7 152. 0.0124 0.3605 0.0803 1.000 0.55 0 2 1.530 0 11 1.615 108.1 0 15 1.430 97.0 118.5 0 29 1.825 32.0 137.1 71.0 8 152. 0.2874 0.3980 0.2817 1.000 1.84 0 12 1.419 0 14 1.409 115.9 9 145. 0.0332 0.1616 0.1129 1.000 0.92 0 13 1.624 0 18 1.545 57.9 0 21 1.497 114.9 117.6 0 24 1.173 140.7 102.0 40.3 0 30 1.909 89.8 32.4 100.9 72.6 10 144. 0.2478 0.1002 0.2495 1.000 2.12 0 20 1.231 11 141. 0.1851 0.4050 0.1061 1.000 1.57 0 7 1.615 0 16 1.526 110.3 0 22 1.563 113.5 109.6 0 23 1.866 109.9 35.0 78.9 0 31 1.357 133.4 114.9 39.8 100.9 12 141. 0.3622 0.3786 0.3291 1.000 2.26 0 4 1.345 0 8 1.419 125.3 0 25 1.121 47.8 113.7 13 138. 0.1564 0.2133 0.0731 1.000 1.75 0 2 1.387 0 9 1.624 117.1 0 18 1.535 118.7 58.5 0 26 1.751 32.2 149.2 124.1 14 138. 0.2482 0.3282 0.2509 1.000 1.76 0 8 1.409 0 17 1.316 119.5 15 132. -0.0743 0.4027 0.0397 1.000 0.00 0 5 1.387 0 7 1.430 111.0 0 29 1.917 62.0 64.1 16 132. 0.1253 0.4805 0.1376 1.000 0.97 0 11 1.526 0 23 1.070 90.1 17 132. 0.2747 0.2511 0.2678 1.000 2.02 0 14 1.316 0 19 1.365 124.9 0 20 1.555 120.3 114.8 0 28 1.952 127.9 61.3 78.9 18 129. 0.0793 0.1256 0.0608 1.000 1.41 0 9 1.545 0 13 1.535 63.6 0 30 1.026 93.7 154.7 19 128. 0.3436 0.2320 0.3137 1.000 2.40 0 4 1.443 0 17 1.365 118.6 0 25 1.949 30.6 101.1 0 28 1.764 119.7 76.0 144.2 20 119. 0.2314 0.1733 0.2345 1.000 1.93 0 1 1.308 0 10 1.231 125.9 0 17 1.555 111.7 122.4 0 27 1.890 36.2 120.2 103.7 2 28 1.995 103.7 92.6 75.2 137.6 21 117. 0.1339 0.1267 0.1567 1.000 1.54 0 1 1.451 0 9 1.497 107.8 0 24 0.968 141.7 51.6 0 27 1.895 36.8 90.5 105.8 22 116. 0.3323 0.4339 0.0679 1.000 2.59 0 11 1.563 0 31 1.014 59.1 0 32 1.567 120.5 157.2 23 43. 0.1536 0.5221 0.1071 1.000 1.17 0 11 1.866 0 16 1.070 54.9 24 42. 0.0371 0.1007 0.1378 1.000 0.98 0 9 1.173 0 21 0.968 88.1 0 30 1.918 71.7 129.3 25 40. 0.2790 0.3329 0.3514 1.000 1.72 0 4 1.020 0 12 1.121 77.6 0 19 1.949 46.1 96.7 26 39. 0.1770 0.2956 0.0298 1.000 1.87 0 2 0.937 0 3 1.816 107.3 0 6 1.125 81.6 40.5 0 13 1.751 52.0 108.9 115.9 0 29 1.530 37.3 74.6 44.4 79.7 27 38. 0.0215 0.2064 0.1994 1.000 0.57 0 1 1.136 0 20 1.890 42.8 0 21 1.895 49.9 75.8 28 36. 0.5020 0.1888 0.2716 1.000 3.62 0 17 1.952 0 19 1.764 42.7 1 20 1.995 155.5 139.2 2 28 1.158 85.8 128.5 86.8 29 35. -0.0283 0.2845 0.0304 1.000 0.51 0 2 0.968 0 5 1.761 103.5 0 6 1.070 83.2 48.3 0 7 1.825 57.0 80.7 105.4 0 15 1.917 94.8 44.1 88.5 44.8 0 26 1.530 35.9 78.1 47.3 76.6 93.8 30 34. 0.0329 0.0662 0.0693 1.000 1.17 0 9 1.909 0 18 1.026 53.9 0 24 1.918 35.7 86.9 31 33. 0.3660 0.3995 0.0985 1.000 2.80 0 11 1.357 0 22 1.014 81.1 32 33. 0.3033 0.5152 0.0355 1.000 2.35 0 22 1.567 3 32 1.964 109.6 Atom Code x y z Height Symmetry transformation 20 1 0.7686 0.1733 0.2655 5.44 1.0000-X 0.0000+Y 0.5000-Z 28 2 0.4980 0.1888 0.2284 3.70 1.0000-X 0.0000+Y 0.5000-Z 32 3 0.3033 0.4848 -0.0355 2.57 0.0000+X 1.0000-Y 0.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src1588 finished at 22:55:35 Total CPU time: 4.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++