+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2005src1567 started at 14:17:19 on 30 Nov 2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src1567 in I-4 CELL 0.71073 16.8137 16.8137 13.9960 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0004 0.0005 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM Y, -X, -Z SYMM -Y, X, -Z SFAC C H O UNIT 168 272 8 V = 3956.68 At vol = 22.5 F(000) = 1344.0 mu = 0.06 mm-1 Max single Patterson vector = 9.4 cell wt = 2419.86 rho = 1.016 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 16313 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 21. 21. 18. 55.05 2365 Unique reflections, of which 2138 observed R(int) = 0.0524 R(sigma) = 0.0379 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) 9. 15. 48. 65. 86. 101. 74. 101. 136. 181. 258. 370. 520. N(measured) 9. 15. 49. 65. 86. 103. 74. 101. 137. 182. 268. 404. 615. N(theory) 12. 16. 49. 65. 86. 103. 74. 101. 137. 182. 268. 404. 615. 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 = 12685 / 11825 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 687 568 455 355 265 207 161 127 99 65 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.781 0.781 0.876 0.745 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2005src1567 in I-4 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 145 mtpr 40 mnqr 10 TREF np 256. nE 231 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -39 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 145 Reflections and 1813. unique TPR for phase annealing 231 Phases refined using 7338. unique TPR 290 Reflections and 11730. unique TPR for R(alpha) 0.1 seconds CPU time 2808 Unique negative quartets found, 2808 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 4822 / 47063 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 8 1.980 0.50 6 8 0 2.065 0.63 -2 4 0 2.315 0.46 -6 14 0 2.067 0.38 4 12 0 1.679 0.34 6 14 0 2.039 0.45 2 8 0 1.844 0.40 2 2 0 1.340 0.76 -2 12 0 1.439 0.55 -6 12 0 1.649 0.64 -2 14 0 1.539 0.87 Expected value of Sigma-1 = 0.444 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 7 3 2.463 random phase -1 7 0 2.174 0 or 180 at random -1 5 0 2.319 0 or 180 at random -2 4 0 2.315 0 or 180 at random 3 3 0 1.770 0 or 180 at random 0 4 4 1.722 random phase -1 2 9 1.763 random phase 2 4 2 1.623 random phase 2 5 7 1.655 random phase -1 8 1 1.637 random phase 5 8 1 1.882 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 313 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 7948 / 69694 0.0 seconds CPU time STRUCTURE SOLUTION for 2005src1567 in I-4 Phase annealing cycle: 1 Beta = 0.17481 Ralpha 0.406 0.137 0.182 0.346 0.128 0.196 0.246 0.369 0.130 0.180 0.134 0.432 0.274 0.132 0.289 0.192 0.155 0.165 0.271 0.190 Nqual -0.168-0.044 0.045-0.135 0.212-0.234-0.459-0.211 0.767-0.277 0.818-0.333-0.258-0.004-0.310-0.253-0.119-0.005-0.212-0.302 Mabs 0.650 0.915 0.803 0.676 0.956 0.773 0.744 0.664 1.497 0.840 1.506 0.647 0.738 0.854 0.704 0.787 0.888 0.877 0.727 0.784 Phase annealing cycle: 2 Beta = 0.19424 Ralpha 0.495 0.204 0.249 0.480 0.193 0.393 0.389 0.465 0.078 0.327 0.081 0.552 0.312 0.112 0.507 0.261 0.179 0.221 0.391 0.264 Nqual -0.442-0.329-0.303-0.379-0.160-0.570-0.492-0.513 0.475-0.484 0.357-0.536-0.212-0.251-0.484-0.483-0.468-0.418-0.470-0.427 Mabs 0.611 0.794 0.725 0.614 0.828 0.648 0.656 0.629 1.241 0.697 1.228 0.599 0.696 0.928 0.608 0.719 0.806 0.755 0.658 0.732 Phase annealing cycle: 3 Beta = 0.21582 Ralpha 0.364 0.173 0.324 0.555 0.171 0.329 0.337 0.308 0.070 0.312 0.067 0.490 0.272 0.113 0.468 0.259 0.186 0.264 0.375 0.210 Nqual -0.501-0.401-0.493-0.506-0.227-0.530-0.547-0.544 0.379-0.499 0.396-0.550-0.343-0.019-0.532-0.522-0.546-0.464-0.544-0.443 Mabs 0.667 0.805 0.685 0.592 0.833 0.678 0.679 0.710 1.267 0.702 1.254 0.613 0.717 0.957 0.623 0.719 0.805 0.738 0.657 0.776 Phase annealing cycle: 4 Beta = 0.23980 Ralpha 0.356 0.173 0.272 0.646 0.178 0.331 0.356 0.243 0.072 0.289 0.071 0.322 0.289 0.112 0.485 0.245 0.165 0.271 0.368 0.153 Nqual -0.568-0.356-0.462-0.512-0.218-0.482-0.596-0.331 0.385-0.433 0.384-0.527-0.335 0.129-0.630-0.496-0.589-0.392-0.506-0.489 Mabs 0.674 0.812 0.721 0.569 0.842 0.680 0.671 0.762 1.273 0.722 1.264 0.692 0.719 0.958 0.616 0.744 0.843 0.727 0.668 0.825 Phase annealing cycle: 5 Beta = 0.26645 Ralpha 0.327 0.161 0.172 0.416 0.171 0.280 0.355 0.171 0.073 0.223 0.071 0.213 0.191 0.096 0.376 0.282 0.161 0.257 0.300 0.115 Nqual -0.470-0.417-0.577-0.513-0.233-0.523-0.621-0.388 0.389-0.439 0.372-0.475-0.303 0.012-0.640-0.499-0.517-0.417-0.552-0.366 Mabs 0.704 0.829 0.794 0.633 0.873 0.706 0.677 0.844 1.282 0.765 1.253 0.784 0.784 0.945 0.660 0.721 0.848 0.751 0.701 0.916 Phase annealing cycle: 6 Beta = 0.29605 Ralpha 0.215 0.165 0.141 0.347 0.168 0.250 0.377 0.161 0.073 0.211 0.069 0.189 0.174 0.108 0.364 0.219 0.153 0.230 0.245 0.111 Nqual -0.420-0.453-0.637-0.536-0.406-0.472-0.543-0.347 0.307-0.479 0.355-0.484-0.256-0.158-0.658-0.477-0.542-0.335-0.488-0.443 Mabs 0.781 0.819 0.839 0.668 0.861 0.721 0.676 0.863 1.274 0.770 1.240 0.806 0.804 0.954 0.668 0.760 0.850 0.778 0.728 0.922 Phase annealing cycle: 7 Beta = 0.32894 Ralpha 0.212 0.142 0.126 0.341 0.185 0.243 0.312 0.158 0.074 0.189 0.070 0.163 0.150 0.116 0.361 0.155 0.151 0.171 0.186 0.124 Nqual -0.401-0.440-0.556-0.525-0.510-0.527-0.464-0.416 0.225-0.520 0.366-0.526-0.259-0.091-0.683-0.534-0.523-0.419-0.490-0.528 Mabs 0.792 0.855 0.874 0.674 0.832 0.724 0.720 0.855 1.282 0.788 1.257 0.836 0.840 0.952 0.670 0.822 0.864 0.811 0.778 0.939 Phase annealing cycle: 8 Beta = 0.36549 Ralpha 0.184 0.128 0.120 0.262 0.180 0.234 0.185 0.144 0.074 0.207 0.069 0.154 0.133 0.091 0.305 0.131 0.167 0.166 0.171 0.121 Nqual -0.512-0.449-0.618-0.486-0.574-0.502-0.272-0.457 0.201-0.486 0.368-0.539-0.251 0.015-0.678-0.576-0.568-0.477-0.531-0.423 Mabs 0.813 0.869 0.873 0.716 0.825 0.730 0.853 0.880 1.270 0.794 1.253 0.846 0.873 1.002 0.698 0.856 0.850 0.826 0.808 0.960 Phase annealing cycle: 9 Beta = 0.40610 Ralpha 0.167 0.122 0.126 0.266 0.168 0.182 0.112 0.154 0.073 0.215 0.067 0.182 0.137 0.084 0.292 0.109 0.155 0.174 0.151 0.117 Nqual -0.532-0.437-0.632-0.537-0.527-0.502-0.331-0.413 0.181-0.512 0.385-0.545-0.139-0.068-0.697-0.514-0.507-0.565-0.577-0.474 Mabs 0.818 0.881 0.865 0.718 0.838 0.768 1.045 0.876 1.267 0.786 1.247 0.826 0.897 1.004 0.708 0.895 0.865 0.811 0.832 0.956 Phase annealing cycle: 10 Beta = 0.45123 Ralpha 0.146 0.115 0.106 0.255 0.157 0.206 0.096 0.163 0.075 0.172 0.068 0.169 0.119 0.093 0.263 0.099 0.166 0.161 0.165 0.108 Nqual -0.483-0.435-0.635-0.517-0.552-0.572-0.353-0.391 0.186-0.515 0.384-0.555-0.037-0.122-0.695-0.427-0.505-0.521-0.551-0.455 Mabs 0.844 0.876 0.894 0.722 0.856 0.756 1.098 0.891 1.278 0.817 1.251 0.829 0.936 1.006 0.723 0.912 0.855 0.816 0.825 0.951 Phase refinement cycle: 1 Ralpha 0.674 0.512 0.534 1.576 0.554 1.215 0.185 0.454 0.144 0.715 0.153 0.620 0.345 0.264 1.147 0.435 0.533 0.735 0.736 0.321 Nqual -0.154 0.039-0.372-0.358-0.055-0.387 0.166 0.006 0.882-0.172 0.900-0.123 0.690 0.364-0.432 0.035 0.023-0.319-0.281-0.061 Mabs 0.569 0.611 0.603 0.436 0.606 0.474 0.904 0.647 1.134 0.555 1.111 0.585 0.746 0.784 0.483 0.650 0.613 0.555 0.552 0.721 Phase refinement cycle: 2 Ralpha 0.175 0.155 0.131 0.290 0.165 0.186 0.122 0.157 0.109 0.151 0.104 0.138 0.165 0.144 0.184 0.150 0.168 0.171 0.137 0.120 Nqual -0.055 0.219-0.472-0.309-0.120-0.187-0.210-0.075 0.771-0.093 0.714-0.045 0.670 0.393-0.174 0.084 0.224-0.433-0.278-0.275 Mabs 0.912 0.970 0.916 0.709 0.943 0.802 1.216 0.989 1.435 0.915 1.417 0.962 1.124 1.118 0.856 0.973 0.962 0.890 0.937 1.051 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.180 -0.149 0.404 0.874 0.541 ++-+- +++-- + 810089. 0.176 0.031 0.475 0.921 0.785 -+-+- ++++- + 1953293. 0.142 -0.412 -0.156 0.894 0.256 -+--- ---+- - 1377857. 0.303 -0.363 0.532 0.700 0.452 ++-+- -+++- + 597829. 0.158 -0.241 0.603 0.931 0.417 ---+- --+-+ + 891993. 0.173 -0.213 -0.053 0.842 0.461 --++- --+-+ - 265661. 0.113 -0.374 0.256 1.174 0.255 ----+ ++++- + 1328305. 0.171 -0.177 0.023 0.928 0.499 ----- -++-+ - 350069. 0.115 0.680 0.393 1.420 2.160 +++++ +++++ + 1750345. 0.175 -0.120 0.625 0.889 0.572 -+--- -++-- + 363117. 0.111 0.639 0.393 1.396 2.039 +++++ +++++ + 1815585. 0.160 -0.054 0.153 0.921 0.644 +--++ -+++- + 689317. 0.180 0.421 0.393 1.051 1.552 +++++ +++++ + 1349433. 0.143 0.267 0.393 1.056 1.178 +++++ +++++ + 455709. 0.210 0.000 0.500 0.861 0.772 -+-++ +-+-+ + 181393. 0.157 -0.039 0.389 0.933 0.663 -+--- --+++ - 906965. 0.194 0.061 -0.170 0.905 0.852 +-+-+ -+--- + 340521. 0.181 -0.453 -0.364 0.885 0.269 ++++- ---+- - 1702605. 0.157 -0.355 0.929 0.894 0.313 ++--- --+-+ + 124417. 0.125 -0.290 0.929 1.005 0.337 ++--- --+-+ + 622085. 0.160 -0.411 0.821 0.863 0.275 ++--- --++- + 1013273. 0.108 0.667 0.393 1.401 2.114 +++++ +++++ + 872061. 0.177 -0.137 0.396 0.864 0.552 -+--- +--+- + 166001. 0.111 0.643 0.393 1.401 2.053 +++++ +++++ + 830005. 0.190 -0.198 -0.344 0.816 0.494 +--++ ++--- + 2052873. 0.117 -0.378 0.256 1.182 0.255 ----+ ++++- + 1875757. 0.184 -0.192 0.503 0.832 0.496 -+--- +---+ + 990177. 0.124 -0.435 0.256 1.180 0.223 ----+ ++++- + 756581. 0.200 -0.209 -0.049 0.910 0.493 ----+ +-+++ - 1685753. 0.113 -0.427 0.051 1.180 0.217 --+++ ++++- + 40157. 0.205 0.093 0.130 0.838 0.916 +++-+ --+++ - 200785. 0.227 -0.333 0.143 0.763 0.401 +++++ ----+ + 872901. 0.168 -0.229 0.389 0.899 0.440 -+--- --+++ - 1219837. 0.125 -0.296 0.929 1.000 0.331 ++--- --+-+ + 1904881. 0.189 -0.101 0.704 0.929 0.610 ----- -++++ + 1261365. 0.119 -0.306 0.256 1.187 0.316 ----+ ++++- + 1921689. 0.148 0.071 0.610 1.031 0.823 ++--+ --++- + 1465441. 0.172 -0.180 0.752 0.895 0.497 ++--- --+-- + 1484681. 0.121 -0.358 0.051 1.186 0.274 --+++ ++++- + 93977. 0.114 -0.426 0.211 1.178 0.219 --+-+ ++++- + 1757525. 0.121 -0.270 0.096 1.181 0.352 ---++ ++++- + 1131949. 0.154 0.084 0.610 1.032 0.850 ++--+ --++- + 351505. 0.147 0.105 0.558 0.963 0.877 --++- --+-+ + 1217017. 0.147 0.118 0.393 1.051 0.900 +++++ +++++ + 384225. 0.160 0.042 0.610 1.035 0.786 ++--+ --++- + 403405. 0.132 0.109 0.393 1.063 0.871 +++++ +++++ + 1642629. 0.104 0.595 0.393 1.394 1.914 +++++ +++++ + 1921125. 0.111 -0.395 0.211 1.173 0.237 --+-+ ++++- + 813081. 0.115 0.629 0.393 1.427 2.015 +++++ +++++ + 665409. 0.111 0.683 0.393 1.397 2.166 +++++ +++++ + 697705. 0.165 0.330 0.393 1.050 1.333 +++++ +++++ + 1387197. 0.170 -0.167 0.389 0.923 0.510 -+--- --+++ - 807597. 0.124 -0.338 0.929 0.994 0.294 ++--- --+-+ + 82133. 0.172 -0.105 0.023 0.942 0.589 ----- -++-+ - 1848721. 0.186 -0.289 -0.049 0.917 0.399 ----+ +-+++ - 1121869. 0.117 -0.373 0.256 1.170 0.259 ----+ ++++- + 1773469. 0.192 -0.261 -0.163 0.897 0.432 --+-+ +-+-+ - 410665. 0.114 0.768 0.393 1.422 2.417 +++++ +++++ + 1433161. 0.114 -0.379 0.211 1.191 0.252 --+-+ ++++- + 719357. 0.110 0.610 0.393 1.409 1.960 +++++ +++++ + 1208605. 0.104 0.613 0.393 1.380 1.963 +++++ +++++ + 664841. 0.158 -0.020 0.610 1.029 0.691 ++--+ --++- + 1940833. 0.118 -0.379 0.051 1.177 0.256 --+++ ++++- + 866769. 0.111 0.601 0.393 1.406 1.936 +++++ +++++ + 1182877. 0.115 0.717 0.393 1.422 2.266 +++++ +++++ + 1335213. 0.169 0.224 0.463 0.932 1.117 ++-+- -++-- + 603709. 0.118 -0.335 0.929 1.001 0.291 ++--- --+-+ + 1379909. 0.156 -0.082 0.463 0.895 0.602 ++-+- -++-- + 1466081. 0.165 0.126 -0.024 0.984 0.932 +-+++ ----+ + 1670001. 0.158 0.071 0.610 1.018 0.831 ++--+ --++- + 701985. 0.146 -0.344 0.821 0.927 0.311 ++--- --++- + 1914297. 0.156 -0.315 0.752 0.902 0.346 ++--- --+-- + 384609. 0.175 -0.013 0.023 0.943 0.718 ----- -++-+ - 140397. 0.142 0.159 0.558 0.965 0.969 --++- --+-+ + 1100621. 0.151 -0.031 0.610 1.013 0.668 ++--+ --++- + 1175145. 0.164 -0.018 0.417 0.920 0.699 ++++- -++-- + 462425. 0.163 -0.283 -0.424 0.921 0.381 ----+ +++-- - 18497. 0.146 -0.471 -0.156 0.888 0.224 -+--- ---+- - 168869. 0.119 -0.411 0.256 1.171 0.234 ----+ ++++- + 807901. 0.117 -0.387 0.256 1.184 0.249 ----+ ++++- + 1423341. 0.156 0.135 0.610 1.028 0.938 ++--+ --++- + 1268097. 0.130 -0.496 0.752 0.984 0.195 ++--- --+-- + 1056737. 0.120 -0.369 0.051 1.188 0.265 --+++ ++++- + 1223541. 0.175 0.491 0.393 1.023 1.714 +++++ +++++ + 1225129. 0.109 0.668 0.393 1.398 2.118 +++++ +++++ + 1018433. 0.110 0.661 0.393 1.402 2.101 +++++ +++++ + 327221. 0.153 0.049 0.610 1.021 0.791 ++--+ --++- + 228133. 0.152 0.128 0.610 1.035 0.923 ++--+ --++- + 1730937. 0.111 0.630 0.393 1.408 2.014 +++++ +++++ + 1385877. 0.132 0.201 0.393 1.037 1.036 +++++ +++++ + 1889069. 0.164 0.452 0.393 1.065 1.609 +++++ +++++ + 1667133. 0.108 0.615 0.393 1.405 1.973 +++++ +++++ + 1083569. 0.136 0.045 0.393 1.060 0.768 +++++ +++++ + 1349797. 0.115 0.651 0.393 1.419 2.079 +++++ +++++ + 1796609. 0.116 -0.407 0.211 1.178 0.233 --+-+ ++++- + 761061. 0.117 -0.335 0.256 1.194 0.289 ----+ ++++- + 2069301. 0.200 -0.218 0.639 0.864 0.483 ++-+- -++-+ + 1294969. 0.155 0.093 -0.201 1.010 0.866 +-+++ ----- + 2001245. 0.141 0.187 0.558 0.971 1.019 --++- --+-+ + 882437. 0.175 0.045 0.417 0.921 0.807 ++++- -++-- + 1629133. 0.156 -0.068 0.558 0.947 0.621 --++- --+-+ + 1923669. 0.143 -0.215 0.318 0.977 0.429 ++--- --+-+ - 183361. 0.121 -0.402 0.211 1.183 0.242 --+-+ ++++- + 480629. 0.122 -0.276 0.256 1.186 0.346 ----+ ++++- + 170401. 0.186 -0.187 0.634 0.925 0.502 ----- -++-+ + 2023965. 0.159 0.023 0.610 1.030 0.757 ++--+ --++- + 1404549. 0.121 -0.316 0.051 1.162 0.309 --+++ ++++- + 1517285. 0.120 -0.407 0.211 1.179 0.237 --+-+ ++++- + 1337385. 0.141 0.071 0.393 1.051 0.815 +++++ +++++ + 217881. 0.115 0.714 0.393 1.415 2.260 +++++ +++++ + 1539201. 0.114 0.666 0.393 1.420 2.118 +++++ +++++ + 1479597. 0.116 -0.394 0.256 1.182 0.243 ----+ ++++- + 1190989. 0.160 -0.236 -0.247 0.936 0.424 ----+ +++-+ - 1442965. 0.208 -0.199 0.282 0.839 0.512 +--++ --++- + 384789. 0.148 -0.023 -0.201 1.017 0.677 +-+++ ----- + 1760641. 0.163 -0.081 0.389 0.913 0.610 -+--- --+++ - 1890493. 0.064 -0.706 0.823 1.048 0.066* -+--- --++- + 2047617. 0.155 -0.251 0.821 0.914 0.403 ++--- --++- + 719253. 0.118 0.704 0.393 1.431 2.232 +++++ +++++ + 74721. 0.137 -0.402 0.821 0.973 0.257 ++--- --++- + 1868025. 0.164 0.060 0.610 1.015 0.821 ++--+ --++- + 951517. 0.155 0.130 0.603 0.936 0.930 ---+- --+-+ + 1428857. 0.140 0.058 0.393 1.064 0.794 +++++ +++++ + 1204109. 0.156 0.140 0.551 1.028 0.948 ++--+ +-++- + 567205. 0.165 0.023 0.610 1.005 0.764 ++--+ --++- + 69841. 0.143 0.055 0.393 1.039 0.792 +++++ +++++ + 422185. 0.116 0.688 0.393 1.413 2.185 +++++ +++++ + 368629. 0.105 0.620 0.393 1.396 1.981 +++++ +++++ + 1835121. 0.129 -0.453 0.752 0.986 0.217 ++--- --+-- + 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 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 1 0.200 - 0.220 3 0.220 - 0.240 14 0.240 - 0.260 20 0.260 - 0.280 4 0.280 - 0.300 4 0.300 - 0.320 4 0.320 - 0.340 3 0.340 - 0.360 5 0.360 - 0.380 4 0.380 - 0.400 6 0.400 - 0.420 3 0.420 - 0.440 10 0.440 - 0.460 3 0.460 - 0.480 5 0.480 - 0.500 6 0.500 - 0.520 5 0.520 - 0.540 2 0.540 - 0.560 4 0.560 - 0.580 1 0.580 - 0.600 2 0.600 - 9.999 146 256. Phase sets refined - best is code 1890493. with CFOM = 0.0656 2.5 seconds CPU time Tangent expanded to 687 out of 687 E greater than 1.200 Highest memory used = 2893 / 7261 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 17 GRID -1.786 -2 -1 1.786 2 1 E-Fourier for 2005src1567 in I-4 Maximum = 230.65, minimum = -65.16 highest memory used = 8893 / 22156 0.0 seconds CPU time Peak list optimization RE = 0.197 for 22 surviving atoms and 687 E-values Highest memory used = 1708 / 6183 0.0 seconds CPU time E-Fourier for 2005src1567 in I-4 Maximum = 200.64, minimum = -59.35 highest memory used = 8893 / 22156 0.0 seconds CPU time Peak list optimization RE = 0.190 for 22 surviving atoms and 687 E-values Highest memory used = 1708 / 6183 0.0 seconds CPU time E-Fourier for 2005src1567 in I-4 Maximum = 210.98, minimum = -56.74 highest memory used = 8893 / 22156 0.0 seconds CPU time Molecule 1 scale 0.714 inches = 1.812 cm per Angstrom 15 38 9 3 8 29 6 24 4 7 2 12 27 36 16 20 23 28 33 29 26 5 1 24 13 25 17 10 39 21 22 18 30 14 31 11 35 19 32 32 35 Atom Peak x y z SOF Height Distances and Angles 1 211. 0.0785 0.0836 -0.0029 1.000 0.00 0 16 1.393 2 191. 0.2256 0.2312 0.0744 1.000 1.85 0 4 1.410 0 5 1.513 122.1 0 6 1.358 116.5 121.3 0 27 2.008 34.6 94.2 136.4 0 33 1.754 158.5 41.4 80.8 124.0 0 36 1.023 91.7 64.1 111.6 59.3 69.0 3 186. 0.1651 0.3165 0.1963 1.000 1.26 0 6 1.420 0 9 1.375 117.0 0 29 1.973 75.8 99.0 0 38 1.046 122.9 119.9 99.3 4 180. 0.2606 0.3002 0.0356 1.000 2.74 0 2 1.410 0 8 1.367 122.8 0 12 1.534 124.0 113.1 0 27 1.165 102.1 118.6 45.9 0 36 1.766 35.4 131.4 104.2 68.7 5 176. 0.2420 0.1492 0.0343 1.000 1.70 0 2 1.513 0 13 1.593 113.8 0 18 1.565 116.8 109.2 0 30 1.724 134.0 112.2 43.4 0 33 1.176 80.3 127.2 107.5 73.1 0 36 1.408 40.8 143.5 77.7 97.4 80.8 6 169. 0.1807 0.2413 0.1541 1.000 1.15 0 2 1.358 0 3 1.420 123.7 0 7 1.530 121.5 114.6 0 33 2.039 58.1 170.8 65.3 0 36 1.978 28.7 126.8 112.5 49.5 7 165. 0.1364 0.1717 0.2002 1.000 0.14 0 6 1.530 0 33 1.972 69.9 8 165. 0.2493 0.3742 0.0737 1.000 2.90 0 4 1.367 0 9 1.407 118.4 9 156. 0.2007 0.3817 0.1550 1.000 2.15 0 3 1.375 0 8 1.407 121.5 0 15 1.557 118.6 119.9 10 143. 0.3833 0.1536 0.1107 1.000 2.67 0 14 1.560 0 17 1.516 110.3 0 18 1.521 110.9 114.4 0 26 1.138 103.8 49.4 145.4 0 28 1.113 95.0 135.8 87.5 90.4 0 36 1.979 150.8 97.5 62.9 87.1 57.4 11 142. 0.3366 0.0319 0.0228 1.000 1.93 0 18 1.527 0 19 1.303 132.4 0 30 1.154 52.1 172.8 12 141. 0.3141 0.3006 -0.0531 1.000 3.62 0 4 1.534 0 27 1.106 49.2 13 136. 0.2015 0.1335 -0.0668 1.000 1.69 0 5 1.593 0 16 1.591 111.1 14 131. 0.4731 0.1424 0.0862 1.000 3.53 0 10 1.560 0 28 1.993 33.8 0 31 0.966 116.1 101.9 0 35 1.857 146.5 135.1 34.1 15 128. 0.1866 0.4650 0.2005 1.000 2.30 0 9 1.557 16 127. 0.1076 0.1441 -0.0611 1.000 0.87 0 1 1.393 0 13 1.591 107.3 0 20 1.582 121.9 107.2 0 25 1.706 93.3 105.2 32.7 17 121. 0.3651 0.1187 0.2081 1.000 1.87 0 10 1.516 0 26 1.162 48.1 0 39 1.141 168.8 143.0 18 114. 0.3310 0.1223 0.0304 1.000 2.37 0 5 1.565 0 10 1.521 115.3 0 11 1.527 110.5 111.1 0 28 1.845 99.3 37.1 145.5 0 30 1.224 75.3 99.6 48.1 129.9 0 36 1.868 47.4 70.6 145.5 53.4 97.4 19 100. 0.3737 -0.0148 -0.0368 1.000 2.25 0 11 1.303 0 32 1.087 176.8 20 99. 0.0765 0.1569 -0.1666 1.000 1.13 0 16 1.582 0 21 1.517 113.6 0 23 1.133 153.7 55.2 0 25 0.934 81.0 41.9 96.0 21 76. 0.0889 0.0853 -0.2309 1.000 1.11 0 20 1.517 0 22 1.473 114.5 0 23 1.274 46.9 75.0 0 25 1.032 37.2 133.3 83.2 22 71. 0.0509 0.0916 -0.3254 1.000 1.22 0 21 1.473 0 23 1.679 47.1 23 48. 0.0839 0.1597 -0.2470 1.000 1.57 0 20 1.133 0 21 1.274 77.9 0 22 1.679 125.7 57.9 0 24 1.973 121.4 115.5 106.1 0 25 1.542 37.0 41.6 91.3 133.7 24 46. 0.1785 0.2086 -0.3060 1.000 2.97 0 23 1.973 2 29 1.530 111.2 25 45. 0.0716 0.1017 -0.1629 1.000 0.75 0 16 1.706 0 20 0.934 66.3 0 21 1.032 141.4 101.0 0 23 1.542 109.0 46.9 55.1 26 41. 0.3841 0.1821 0.1844 1.000 2.52 0 10 1.138 0 17 1.162 82.5 0 28 1.597 44.2 123.6 27 38. 0.3253 0.2791 0.0203 1.000 3.27 0 2 2.008 0 4 1.165 43.3 0 12 1.106 109.8 84.9 0 28 1.627 90.2 129.1 140.2 0 36 1.727 30.6 72.3 132.7 59.5 28 36. 0.3784 0.2133 0.0768 1.000 3.12 0 10 1.113 0 14 1.993 51.2 0 18 1.845 55.5 82.7 0 26 1.597 45.4 72.2 94.9 0 27 1.627 149.4 151.3 98.9 135.6 0 36 1.668 88.4 138.6 64.0 86.3 63.2 29 35. 0.2570 0.2751 0.2685 1.000 1.54 0 3 1.973 1 24 1.530 98.2 30 35. 0.2967 0.0688 0.0731 1.000 1.56 0 5 1.724 0 11 1.154 122.7 0 18 1.224 61.4 79.8 0 33 1.783 39.2 158.7 93.5 31 34. 0.4856 0.1330 0.0198 1.000 3.88 0 14 0.966 0 35 1.187 118.8 32 34. 0.4030 -0.0518 -0.0898 1.000 2.54 0 19 1.087 4 35 1.735 90.3 33 34. 0.2169 0.1315 0.1099 1.000 1.04 0 2 1.754 0 5 1.176 58.3 0 6 2.039 41.1 98.7 0 7 1.972 84.9 137.4 44.8 0 30 1.783 114.9 67.7 148.0 154.7 0 36 1.684 34.5 55.6 63.4 106.1 85.8 35 33. 0.5470 0.1023 0.0001 1.000 4.34 0 14 1.857 0 31 1.187 27.1 3 32 1.735 166.5 143.4 36 32. 0.2801 0.2075 0.0902 1.000 2.14 0 2 1.023 0 4 1.766 52.9 0 5 1.408 75.1 106.9 0 6 1.978 39.6 77.6 93.8 0 10 1.979 174.2 129.0 99.2 143.8 0 18 1.868 127.8 124.6 54.9 144.1 46.5 0 27 1.727 90.0 38.9 111.8 115.3 90.8 94.5 0 28 1.668 147.3 94.8 115.4 150.7 34.2 62.6 57.2 0 33 1.684 76.5 128.6 43.6 67.1 100.5 77.3 154.0 133.5 38 31. 0.1250 0.3242 0.2527 1.000 0.70 0 3 1.046 39 31. 0.3478 0.0817 0.2732 1.000 1.22 0 17 1.141 Atom Code x y z Height Symmetry transformation 24 1 0.3215 0.2914 0.1940 2.54 0.5000-X 0.5000-Y 0.5000+Z 29 2 0.2430 0.2249 -0.2315 3.32 0.5000-X 0.5000-Y -0.5000+Z 32 3 0.5970 0.0518 -0.0898 4.90 1.0000-X 0.0000-Y 0.0000+Z 35 4 0.4530 -0.1023 0.0001 2.30 1.0000-X 0.0000-Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 34 33. 0.0061 0.1322 0.1148 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 37 32. 0.5965 0.0306 0.1285 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src1567 finished at 14:17:22 Total CPU time: 3.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++