+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0657 started at 21:41:47 on 15 Jun 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0657 in P2(1)/c CELL 0.71073 10.6315 12.0869 15.6257 90.000 101.585 90.000 ZERR 4.00 0.0002 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O P CL UNIT 44 88 12 8 12 16 V = 1967.03 At vol = 21.4 F(000) = 952.0 mu = 0.86 mm-1 Max single Patterson vector = 28.6 cell wt = 1852.10 rho = 1.564 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 4.20 1.00 Observed but should be systematically absent 0.00 3.00 0.00 5.37 0.57 Observed but should be systematically absent 2.00 0.00 -1.00 6.77 0.37 Observed but should be systematically absent -2.00 0.00 1.00 4.83 0.72 Observed but should be systematically absent 2.00 0.00 -1.00 5.79 0.87 Observed but should be systematically absent -2.00 0.00 -1.00 3.58 0.83 Observed but should be systematically absent 0.00 0.00 3.00 4.50 0.90 Observed but should be systematically absent 0.00 0.00 3.00 3.48 0.58 Observed but should be systematically absent 0.00 0.00 -3.00 3.43 0.74 Observed but should be systematically absent 1.00 0.00 3.00 3.52 0.56 Observed but should be systematically absent 25924 Reflections read, of which 684 rejected Maximum h, k, l and 2-Theta = 13. 15. 20. 55.00 4512 Unique reflections, of which 4053 observed R(int) = 0.0397 R(sigma) = 0.0304 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. 30. 86. 117. 160. 186. 140. 180. 243. 349. 495. 694. 1004. N(measured) 11. 30. 86. 121. 164. 192. 141. 186. 249. 356. 516. 760. 1199. N(theory) 16. 30. 86. 121. 164. 192. 141. 186. 249. 356. 516. 760. 1199. 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 = 9208 / 22560 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1253 1090 942 810 687 577 482 387 320 260 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.929 0.962 0.870 0.975 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0657 in P2(1)/c 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 0.400 ns 178 mtpr 40 mnqr 10 TREF np 256. nE 297 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -39 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 178 Reflections and 1469. unique TPR for phase annealing 297 Phases refined using 5274. unique TPR 445 Reflections and 10595. unique TPR for R(alpha) 0.1 seconds CPU time 4835 Unique negative quartets found, 1856 used for phase refinement 0.3 seconds CPU time Highest memory used to derive phase relations = 6695 / 33326 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 2 8 2.904 0.45 6 4 2 2.346 0.48 4 4 6 2.210 0.55 -4 0 2 1.825 0.15 4 4 10 2.851 0.41 0 2 6 2.005 0.43 -4 4 14 2.957 0.46 -2 6 10 2.254 0.44 2 2 10 2.280 0.76 -4 6 8 2.090 0.47 6 2 0 1.796 0.49 4 2 2 1.890 0.61 0 8 10 2.271 0.44 -4 4 4 1.803 0.54 -6 2 8 1.954 0.48 8 4 6 2.174 0.47 -4 8 4 1.953 0.46 0 4 8 1.739 0.49 -6 4 2 2.126 0.43 0 2 14 1.872 0.46 2 6 8 1.797 0.44 -2 0 8 1.536 0.97 0 0 6 1.661 0.23 2 2 2 1.488 0.46 -6 6 2 1.828 0.45 2 0 6 1.394 0.29 4 8 0 1.737 0.53 4 0 2 1.380 0.73 2 0 10 1.654 0.78 2 6 10 1.794 0.46 -6 0 10 1.742 0.29 8 2 0 1.631 0.47 -2 6 4 1.519 0.45 -2 2 2 1.319 2 8 0 1.616 0.45 0 6 0 1.792 0.00 8 0 0 1.639 0.80 0 0 8 1.430 0.72 -2 0 12 1.582 0.56 Expected value of Sigma-1 = 0.637 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 5 2 2.684 random phase 3 2 3 2.730 random phase -1 3 1 2.626 random phase -8 1 1 2.756 random phase 0 5 1 2.329 random phase 1 2 2 2.414 random phase -4 0 2 1.825 180 sigma-1 = 0.147 -2 1 2 2.142 random phase -1 0 6 2.076 random phase -4 3 2 2.008 random phase 1 2 6 2.058 random phase -4 1 3 2.103 random phase 1 9 2 2.324 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 401 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 11687 / 85229 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0657 in P2(1)/c Phase annealing cycle: 1 Beta = 0.06773 Ralpha 0.559 0.118 0.742 0.735 0.111 0.554 1.099 0.483 0.033 1.042 0.234 0.273 0.433 0.251 0.754 0.493 0.136 0.407 0.777 0.135 Nqual 0.012-0.609-0.050-0.502-0.451 0.022-0.224-0.456-0.997 0.037-0.405-0.499-0.390-0.574-0.059-0.428-0.707-0.402-0.067-0.742 Mabs 0.599 0.900 0.549 0.551 0.907 0.602 0.484 0.631 1.190 0.493 0.768 0.723 0.655 0.750 0.545 0.616 0.862 0.658 0.541 0.864 Phase annealing cycle: 2 Beta = 0.07526 Ralpha 0.378 0.095 0.456 0.565 0.107 0.480 0.850 0.391 0.039 0.846 0.216 0.032 0.263 0.240 0.690 0.458 0.138 0.371 0.607 0.125 Nqual -0.442-0.586-0.582-0.761-0.662-0.253-0.543-0.662-1.000-0.264-0.474-0.994-0.511-0.680-0.555-0.662-0.720-0.735-0.397-0.747 Mabs 0.668 0.983 0.632 0.598 0.959 0.632 0.526 0.670 1.231 0.526 0.793 1.138 0.751 0.771 0.562 0.634 0.889 0.677 0.589 0.883 Phase annealing cycle: 3 Beta = 0.08362 Ralpha 0.307 0.098 0.330 0.539 0.096 0.319 0.738 0.353 0.039 0.704 0.217 0.039 0.218 0.241 0.381 0.452 0.139 0.359 0.074 0.127 Nqual -0.673-0.612-0.712-0.824-0.615-0.296-0.705-0.765-1.000-0.425-0.519-1.000-0.530-0.702-0.578-0.612-0.779-0.744-0.903-0.725 Mabs 0.714 0.976 0.695 0.603 0.978 0.706 0.550 0.696 1.231 0.558 0.793 1.231 0.780 0.771 0.668 0.634 0.878 0.686 0.955 0.885 Phase annealing cycle: 4 Beta = 0.09291 Ralpha 0.247 0.099 0.302 0.505 0.100 0.199 0.806 0.312 0.039 0.681 0.219 0.039 0.186 0.202 0.342 0.433 0.141 0.342 0.039 0.126 Nqual -0.854-0.617-0.684-0.877-0.602-0.347-0.825-0.781-1.000-0.501-0.586-1.000-0.531-0.695-0.725-0.618-0.794-0.690-1.000-0.722 Mabs 0.768 0.974 0.716 0.621 0.973 0.793 0.535 0.718 1.231 0.564 0.790 1.231 0.813 0.798 0.695 0.641 0.876 0.693 1.231 0.890 Phase annealing cycle: 5 Beta = 0.10323 Ralpha 0.181 0.101 0.310 0.430 0.102 0.188 0.847 0.311 0.039 0.549 0.232 0.039 0.183 0.192 0.329 0.430 0.142 0.337 0.039 0.124 Nqual -0.845-0.621-0.737-0.837-0.609-0.397-0.815-0.765-1.000-0.793-0.694-1.000-0.615-0.649-0.801-0.657-0.782-0.628-1.000-0.744 Mabs 0.835 0.974 0.706 0.651 0.977 0.801 0.526 0.719 1.231 0.605 0.776 1.231 0.820 0.805 0.702 0.645 0.879 0.695 1.231 0.897 Phase annealing cycle: 6 Beta = 0.11470 Ralpha 0.159 0.098 0.315 0.344 0.095 0.175 0.707 0.311 0.039 0.468 0.230 0.039 0.174 0.189 0.331 0.447 0.143 0.377 0.039 0.132 Nqual -0.837-0.604-0.687-0.893-0.603-0.251-0.787-0.759-1.000-0.830-0.697-1.000-0.615-0.594-0.864-0.689-0.788-0.711-1.000-0.771 Mabs 0.854 0.978 0.703 0.697 0.978 0.824 0.558 0.716 1.231 0.638 0.778 1.231 0.826 0.806 0.705 0.638 0.876 0.676 1.231 0.881 Phase annealing cycle: 7 Beta = 0.12745 Ralpha 0.159 0.100 0.316 0.291 0.095 0.178 0.605 0.306 0.039 0.440 0.230 0.039 0.172 0.185 0.323 0.468 0.142 0.345 0.039 0.131 Nqual -0.828-0.595-0.744-0.928-0.579-0.269-0.688-0.764-1.000-0.877-0.633-1.000-0.685-0.662-0.869-0.751-0.770-0.711-1.000-0.730 Mabs 0.866 0.974 0.707 0.738 0.979 0.821 0.584 0.720 1.231 0.657 0.782 1.231 0.818 0.807 0.703 0.630 0.878 0.686 1.231 0.885 Phase annealing cycle: 8 Beta = 0.14161 Ralpha 0.160 0.100 0.324 0.284 0.099 0.174 0.519 0.300 0.039 0.442 0.230 0.039 0.174 0.176 0.336 0.477 0.146 0.364 0.039 0.133 Nqual -0.862-0.613-0.736-0.909-0.612-0.232-0.821-0.737-1.000-0.868-0.673-1.000-0.710-0.616-0.879-0.768-0.805-0.793-1.000-0.722 Mabs 0.863 0.975 0.702 0.748 0.973 0.825 0.613 0.720 1.231 0.655 0.778 1.231 0.833 0.816 0.698 0.627 0.874 0.679 1.231 0.892 Phase annealing cycle: 9 Beta = 0.15734 Ralpha 0.165 0.098 0.310 0.281 0.101 0.178 0.509 0.285 0.039 0.439 0.225 0.039 0.164 0.167 0.319 0.485 0.143 0.351 0.039 0.137 Nqual -0.893-0.604-0.704-0.917-0.632-0.285-0.815-0.748-1.000-0.888-0.641-1.000-0.669-0.624-0.841-0.800-0.790-0.691-1.000-0.735 Mabs 0.857 0.978 0.713 0.747 0.973 0.820 0.621 0.724 1.231 0.653 0.784 1.231 0.851 0.827 0.704 0.625 0.878 0.689 1.231 0.885 Phase annealing cycle: 10 Beta = 0.17482 Ralpha 0.144 0.098 0.317 0.280 0.099 0.179 0.513 0.291 0.039 0.439 0.215 0.039 0.154 0.166 0.317 0.492 0.145 0.345 0.039 0.134 Nqual -0.858-0.614-0.697-0.913-0.599-0.294-0.776-0.772-1.000-0.873-0.586-1.000-0.580-0.613-0.862-0.841-0.806-0.676-1.000-0.733 Mabs 0.881 0.979 0.710 0.748 0.978 0.819 0.620 0.722 1.231 0.656 0.790 1.231 0.865 0.825 0.707 0.621 0.874 0.693 1.231 0.887 Phase refinement cycle: 1 Ralpha 0.990 0.594 1.950 1.569 0.606 1.364 2.796 1.792 0.172 2.432 1.427 0.172 1.075 1.179 2.086 2.878 0.956 2.255 0.172 0.951 Nqual -0.829-0.631-0.615-0.892-0.590-0.272-0.677-0.750-0.997-0.864-0.512-0.997-0.506-0.499-0.815-0.741-0.785-0.751-0.997-0.736 Mabs 0.502 0.579 0.401 0.432 0.576 0.453 0.349 0.415 0.734 0.369 0.446 0.734 0.489 0.475 0.393 0.349 0.507 0.381 0.734 0.508 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.223 -0.897 0.145 0.778 0.226 -+--+ +-++- ++-+- --+-+ -+--- -++-- ---+- ++-- 810089. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1953293. 0.536 -0.668 -0.361 0.608 0.615 -++-- ----+ +++-+ ++--+ +-+-- +++++ +--++ ++-- 1377857. 0.391 -0.947 -0.515 0.679 0.391 ++-+- +++++ --+-+ -+-+- +---+ ++--- ----+ ++-+ 597829. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 891993. 0.370 -0.405 -0.269 0.680 0.667 +-+-- -++-- ----+ -+-++ -+++- --+-+ ++--- +--+ 265661. 0.831 -0.716 0.409 0.531 0.886 +--+- ---++ +--++ --+-- -++-- +--+- ----+ --++ 1328305. 0.411 -0.857 -0.478 0.660 0.420 +---+ --+-+ +++-+ ++++- --+-+ +-+++ +-+++ +-++ 350069. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1750345. 0.640 -0.948 -0.341 0.580 0.640 ++--- ---++ +--+- +-++- --+++ +---- ----+ +++- 363117. 0.404 -0.702 -0.256 0.665 0.465 +-+-- -++-+ ----+ -+--+ -+++- --+-+ ++--- +--+ 1815585. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 689317. 0.283 -0.606 -0.047 0.732 0.401 --+-- +++-+ ++++- +---- ++--- --+++ ++-++ +--+ 1349433. 0.299 -0.688 -0.301 0.721 0.368 --+-- +++-+ ++++- +---- +---- --+++ ++-++ +--+ 455709. 0.551 -0.828 -0.411 0.606 0.565 +++-- ++--+ +++++ +--+- +-+-+ ++++- +-+++ ++-- 181393. 0.710 -0.868 -0.325 0.558 0.717 +---+ +-+-+ ++-+- --+-+ --++- +-+++ +--++ +++- 906965. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 340521. 0.627 -0.863 -0.131 0.579 0.635 +-+-+ ----+ ---+- +--++ +++++ -++++ -+-++ +--+ 1702605. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 124417. 0.230 -0.857 0.116 0.774 0.238 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 622085. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1013273. 0.414 -0.928 -0.290 0.665 0.414 ++-++ +++++ --+-+ -+-+- ++--+ ++--- ----+ ++-+ 872061. 0.418 -0.775 -0.231 0.654 0.449 +-++- -+++- -+--+ -+--- -++-- -++-- ++--+ +--+ 166001. 0.381 -0.863 -0.168 0.670 0.389 ++-++ +--+- ---+- --+-+ -+--- ++++- ++-++ +--+ 830005. 0.211 -0.856 0.145 0.788 0.220 -+--+ +-++- ++-+- --+-+ -+--- -++-- ---+- ++-- 2052873. 0.868 -0.641 -0.227 0.523 0.964 +++-- +++-+ -+++- +---- ---++ +++++ ----+ ++-- 1875757. 0.412 -0.921 -0.686 0.677 0.413 +-+-+ ----+ ---+- ---++ +-+++ ++--+ ++-++ +--+ 990177. 0.559 -0.854 -0.349 0.602 0.568 +--+- -+++- +-+-+ ++--+ ++++- +-+++ ++--+ +--+ 756581. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 1685753. 0.277 -0.650 0.051 0.728 0.368 --+-- +++++ ++++- +---- ++--- -++++ ++-++ +--+ 40157. 0.263 -0.918 -0.067 0.759 0.264 +---- -+--+ +--+- -++-- -++-- -+-++ -++-- +-++ 200785. 0.274 -0.585 -0.047 0.736 0.408 --+-- +++-+ ++++- +---- ++--- --+++ ++-++ +--+ 60721. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 1586817. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 984441. 0.452 -0.943 -0.392 0.646 0.452 +---+ --+-+ +++-+ ++++- --+-+ +-+++ +-+++ +++- 1065297. 0.512 -0.718 0.094 0.616 0.566 --+-- +-++- -+-++ +--+- -+-++ --++- -++++ +--- 1041549. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 70301. 0.470 -0.882 -0.488 0.636 0.474 +++-- +---- +-+++ +-+-- +-+-- ++-++ ++++- +-++ 252273. 0.251 -0.764 0.215 0.761 0.286 --+-- -+++- -+++- +--+- -+-++ -++++ ----+ ++-- 1013441. 0.412 -0.936 -0.183 0.664 0.412 +-+++ ---++ ++-++ --+-- ----- --+++ -+--+ +-+- 1465441. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 727901. 0.427 -0.838 -0.412 0.654 0.440 +---+ -++-- +++++ ++++- --+-+ +-+++ -++++ +-++ 384225. 0.279 -0.616 0.051 0.729 0.390 --+-- +++++ ++++- +---- ++--- -++++ ++-++ +--+ 1298669. 0.329 -0.934 -0.380 0.710 0.329 +-++- ----+ +---- ++-++ -++++ ++-++ -+--- +--+ 1009445. 0.251 -0.764 0.215 0.761 0.286 --+-- -+++- -+++- +--+- -+-++ -++++ ----+ ++-- 351505. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 469885. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1484681. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1773469. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1447645. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 82133. 0.251 -0.764 0.215 0.761 0.286 --+-- -+++- -+++- +--+- -+-++ -++++ ----+ ++-- 1121869. 0.431 -0.878 -0.435 0.651 0.436 -+++- -+--- --++- +-+-- --++- ++-++ --+++ +++- 1482665. 0.279 -0.616 0.051 0.729 0.390 --+-- +++++ ++++- +---- ++--- -++++ ++-++ +--+ 718581. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 946769. 0.414 -0.928 -0.290 0.665 0.414 ++-++ +++++ --+-+ -+-+- ++--+ ++--- ----+ ++-+ 807597. 0.412 -0.925 -0.686 0.678 0.413 +-+-+ ----+ ---+- ---++ +-+++ ++--+ ++-++ +--+ 539541. 0.229 -0.889 0.102 0.779 0.232 --+-- +--+- ++--+ -+-+- ++--+ --+-- --+++ ++-- 139541. 0.263 -0.918 -0.067 0.759 0.264 +---- -+--+ +--+- -++-- -++-- -+-++ -++-- +-++ 1229893. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1001477. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1391373. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 286329. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 241721. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1125493. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 324329. 0.504 -0.832 -0.396 0.622 0.518 +-+++ -+++- ++--+ +++-- +-++- +++-- ---++ +++- 471113. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 360909. 0.467 -0.560 -0.459 0.630 0.619 +++-- +++-+ +---+ -++-+ ---+- +---+ -+--- +-++ 1180021. 0.373 -0.827 -0.389 0.676 0.388 -++-- --+++ +-+++ +---+ --+-+ +++-- ++++- ++-- 252549. 0.365 -0.752 -0.381 0.680 0.404 -++-- --+++ --+++ ++--+ --+-- +++-- ++++- ++-- 1720081. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 145257. 0.251 -0.764 0.215 0.761 0.286 --+-- -+++- -+++- +--+- -+-++ -++++ ----+ ++-- 1904137. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1914297. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 726285. 0.211 -0.856 0.145 0.788 0.220 -+--+ +-++- ++-+- --+-+ -+--- -++-- ---+- ++-- 1000441. 0.229 -0.889 0.102 0.779 0.232 --+-- +--+- ++--+ -+-+- ++--+ --+-- --+++ ++-- 1670001. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1262745. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1412773. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 695237. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1226617. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 742953. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 865945. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 190493. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1828293. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1482997. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1770733. 0.199 -0.969 -0.496 0.814 0.199 --+-+ +-++- +-+-+ ++--- ----- ++--- ++--- +--- 1978385. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1282997. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 623117. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1475005. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1292929. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2044209. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 677105. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 123529. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 295001. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 752045. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1923669. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1903325. 0.224 -0.873 0.116 0.779 0.230 --+-- +--+- ++-++ -+-+- ++--+ --+-- --+++ ++-- 743493. 0.246 -0.795 0.200 0.767 0.270 +-+-- -+++- -+++- +--+- -+-++ -++++ ----+ ++-- 1089405. 0.491 -0.860 -0.480 0.625 0.499 -++-- ++--- +-+++ +---- +---- +++-+ +++-- +--+ 916945. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1354417. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 731289. 0.193 -0.949 -0.530 0.819 0.193 ----+ +-++- +-+-+ ++--- +---- ++--- ++--- +--- 1498117. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 800217. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1764653. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1371917. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 534001. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1837765. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 618097. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 305993. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1903933. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1124981. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 733881. 0.393 -0.854 -0.410 0.668 0.402 -++-- --+++ --+++ ++--+ --+-- +++-- +++++ +-++ 392373. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 1496489. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 84437. 0.343 -0.882 -0.223 0.698 0.348 ++--+ +-+-- --+-+ +++++ -+-++ ---++ -++++ +--+ 477149. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 1173429. 0.281 -0.495 -0.037 0.734 0.488 --+-- +++-+ ++++- +---- ++--- --+++ +--++ +--+ 853805. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 746585. 0.263 -0.918 -0.067 0.759 0.264 +---- -+--+ +--+- -++-- -++-- -+-++ -++-- +-++ 1048437. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1721625. 0.123 -0.745 -0.222 0.921 0.165 +++-- +-+-- -+-+- ----- ---+- +-+++ +---- ++-- 1890493. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2087245. 0.128 -0.685 -0.234 0.920 0.198 +++-- +-+-- -+-+- -+--- ---+- +-+++ +---- ++-- 74721. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1420717. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1525341. 0.039 -0.999 0.071 1.180 0.039* -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 198845. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2053169. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2022913. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1725957. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1748853. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 992701. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 830865. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1658289. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 452665. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 574509. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1126017. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2088137. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 346197. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1070329. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 6993. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 453557. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 487345. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 366469. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 14521. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1882673. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2012861. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 634913. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 937237. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1431573. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1928857. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1814097. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 2040541. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1327089. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1924701. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1422113. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 703853. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 824225. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- 1559345. 0.039 -0.999 0.071 1.180 0.039 -+--+ ---++ -++-+ +++-- ++++- --+-- ----- +++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 68 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 25 0.180 - 0.200 38 0.200 - 0.220 0 0.220 - 0.240 18 0.240 - 0.260 1 0.260 - 0.280 9 0.280 - 0.300 13 0.300 - 0.320 2 0.320 - 0.340 3 0.340 - 0.360 5 0.360 - 0.380 5 0.380 - 0.400 7 0.400 - 0.420 21 0.420 - 0.440 6 0.440 - 0.460 5 0.460 - 0.480 3 0.480 - 0.500 7 0.500 - 0.520 2 0.520 - 0.540 2 0.540 - 0.560 1 0.560 - 0.580 3 0.580 - 0.600 0 0.600 - 9.999 12 256. Phase sets refined - best is code 1525341. with CFOM = 0.0390 1.1 seconds CPU time Tangent expanded to 1253 out of 1253 E greater than 1.200 Highest memory used = 5148 / 6991 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 20 GRID -1.471 -2 -2 1.471 2 2 E-Fourier for 2007src0657 in P2(1)/c Maximum = 322.36, minimum = -62.49 highest memory used = 8884 / 13736 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.1419 0.7800 0.0154 1.0000 322.4 CL2 0.1229 0.7809 0.1392 1.0000 297.5 CL3 0.0024 0.1870 0.1424 1.0000 290.1 CL4 0.9447 0.5354 0.1034 1.0000 278.2 P5 0.8715 0.3835 0.1066 1.0000 269.8 P6 0.1800 0.1517 0.1973 1.0000 262.6 P7 0.7186 0.4123 0.1595 1.0000 261.8 Peak list optimization RE = 0.142 for 23 surviving atoms and 1253 E-values Highest memory used = 1699 / 11277 0.1 seconds CPU time E-Fourier for 2007src0657 in P2(1)/c Maximum = 321.44, minimum = -70.86 highest memory used = 8940 / 13736 0.0 seconds CPU time Peak list optimization RE = 0.150 for 27 surviving atoms and 1253 E-values Highest memory used = 1755 / 11277 0.0 seconds CPU time E-Fourier for 2007src0657 in P2(1)/c Maximum = 309.93, minimum = -55.75 highest memory used = 8940 / 13736 0.0 seconds CPU time Molecule 1 scale 0.504 inches = 1.279 cm per Angstrom CL4 P5 22 P5 CL*5 26 17 18 P6 11 CL2 29 P6 23 13 P7 36 31 28 14 34 33 36 P7 28 25 23 8 20 P5 3 39 10 37 21 CL2 30 38 5 1 32 6 16 19 15 P6 2*L1 2 24 33 18 CL3 CL4 34 P7 13 12 25 26 7 4 20 9 31 P6 P5 22 22 CL2 36 P7 C** 23 32 25 P6 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.1419 0.7800 0.0154 1.000 3.69 0 CL2 1.985 0 CL3 2.658 138.6 0 P5 2.729 133.1 61.4 0 1 1.568 105.6 100.8 110.0 0 4 3.170 144.2 31.3 30.3 110.2 0 5 1.663 106.5 33.4 89.5 109.4 60.3 0 7 1.645 107.7 92.0 30.8 110.3 60.7 116.7 0 8 2.613 100.2 88.8 125.1 27.4 110.9 85.9 135.9 0 16 1.137 27.7 165.6 128.9 85.3 156.7 132.3 98.1 91.0 0 19 1.844 138.6 21.8 77.3 81.2 49.5 36.7 107.8 67.0 153.6 0 21 2.352 100.7 44.2 104.2 96.9 74.2 16.5 132.8 71.4 122.5 38.2 0 24 1.140 93.5 50.1 72.0 147.3 54.6 38.4 88.0 124.1 119.8 67.2 52.8 0 27 1.953 35.2 169.8 115.7 89.5 144.3 141.7 84.9 100.2 13.2 166.2 134.5 0 30 1.141 64.2 122.8 153.1 44.3 148.5 105.8 136.9 37.6 53.9 101.6 89.3 CL2 0. 0.1229 0.7809 0.1392 1.000 4.43 0 CL1 1.985 0 16 1.112 28.4 0 27 1.190 70.9 45.0 0 30 1.809 34.6 31.2 69.9 0 36 1.175 112.6 123.3 142.5 92.1 18 20 2.408 174.1 148.9 104.9 148.7 73.3 21 23 2.596 123.8 123.6 125.5 95.0 20.3 62.0 26 28 2.847 93.7 112.3 150.3 83.0 23.3 91.8 43.3 CL3 0. -0.0024 0.8130 -0.1424 1.000 2.36 0 CL1 2.658 0 P5 2.752 60.6 0 P6 1.957 139.9 132.9 0 2 1.569 100.1 106.1 107.9 0 4 1.648 91.8 31.5 106.5 106.5 0 5 1.565 35.8 90.7 105.6 111.7 118.0 0 7 3.174 31.2 29.5 144.6 107.4 60.6 62.4 0 10 2.617 90.9 125.2 99.8 29.3 135.0 88.0 112.2 0 19 1.169 35.9 87.3 135.1 69.3 117.3 45.5 62.0 55.0 0 20 1.948 97.8 51.2 119.6 65.4 41.1 133.6 74.1 94.1 100.4 0 21 1.906 59.4 118.0 88.4 97.8 145.3 27.7 89.0 69.3 49.7 150.1 0 23 3.114 126.5 162.0 55.0 57.9 139.1 102.7 155.5 44.9 93.5 111.2 75.1 0 24 2.116 24.4 63.3 118.3 123.9 89.7 28.3 37.4 109.1 55.8 111.5 55.9 0 28 2.707 87.5 138.2 88.9 50.4 156.2 73.2 115.7 21.4 53.7 115.5 50.2 0 32 2.637 114.9 118.8 91.5 16.5 111.4 119.1 123.7 31.1 81.5 72.1 98.9 CL4 0. 0.0553 0.4646 -0.1034 1.000 3.34 0 P5 1.999 19 22 2.523 78.6 20 22 2.296 102.8 77.8 22 23 2.934 64.1 140.2 122.1 28 32 2.631 98.0 162.0 85.8 46.1 31 35 2.493 95.8 31.9 99.8 135.9 163.5 P5 0. 0.1285 0.6165 -0.1066 1.000 3.19 0 CL1 2.729 0 CL3 2.752 58.0 0 CL4 1.999 127.9 127.9 0 P7 1.997 118.9 119.1 101.7 0 4 1.598 90.3 32.6 106.3 109.5 0 5 3.183 31.5 29.5 124.8 133.4 59.9 0 7 1.563 32.6 90.4 106.4 108.9 122.1 62.2 0 19 2.939 37.7 23.4 143.7 113.7 55.3 20.6 70.1 0 20 2.156 90.8 44.7 131.2 77.3 36.6 71.6 120.2 54.8 0 24 2.613 24.5 46.4 113.8 141.7 74.6 17.5 48.7 36.2 89.1 19 22 2.892 74.7 120.4 58.8 114.4 135.6 92.9 47.7 109.8 164.5 75.4 20 22 3.362 94.6 90.6 41.8 143.1 83.3 83.2 90.8 102.1 119.8 74.4 57.4 22 23 2.735 153.2 97.7 74.8 60.1 67.3 126.8 168.6 115.8 62.4 141.7 131.6 31 35 3.350 95.6 144.3 47.8 93.9 149.3 116.9 64.6 132.6 170.9 99.4 24.1 P6 0. -0.1800 0.8483 -0.1973 1.000 1.63 0 CL3 1.957 0 23 2.558 86.1 0 26 2.077 92.3 173.5 0 28 3.309 54.9 37.6 137.6 0 32 3.325 52.4 41.3 140.4 38.8 13 P7 3.684 125.2 41.6 141.5 78.7 73.4 17 18 3.301 115.3 143.9 32.6 133.8 167.3 117.9 23 25 2.999 158.5 79.9 99.7 105.6 119.7 48.4 70.2 27 31 2.668 91.3 114.4 71.8 127.7 89.5 96.6 94.7 109.3 P7 0. 0.2814 0.5877 -0.1595 1.000 3.19 0 P5 1.997 11 P6 3.684 103.0 22 23 2.455 75.0 43.8 24 25 2.812 155.9 52.9 85.5 33 36 3.260 82.9 63.3 27.1 86.1 1 125. 0.2581 0.8584 0.0116 1.000 3.74 0 CL1 1.568 0 8 1.418 122.0 0 16 1.861 37.5 121.4 0 30 1.096 46.7 93.6 28.2 0 33 1.988 141.7 95.8 128.2 145.8 2 112. 0.0881 0.8914 -0.1826 1.000 2.14 0 CL3 1.569 0 10 1.465 119.2 0 19 1.590 43.4 90.4 0 20 1.927 66.8 167.1 87.6 0 32 1.216 142.1 62.6 151.6 120.7 0 37 2.020 147.7 29.6 110.2 141.3 49.7 3 99. 0.2407 1.0227 -0.0904 1.000 2.77 0 6 1.540 0 8 1.599 109.4 0 10 1.589 109.3 112.1 0 14 1.525 115.9 107.7 102.3 0 37 1.373 83.2 152.0 40.3 87.4 0 38 1.759 44.3 70.2 144.8 110.4 127.4 0 39 1.983 72.5 52.6 162.2 92.2 152.7 29.3 4 98. 0.0249 0.6864 -0.1734 1.000 2.45 0 CL1 3.170 0 CL3 1.648 56.9 0 P5 1.598 59.4 115.9 0 20 1.294 93.8 82.0 95.9 5 87. 0.0080 0.8350 -0.0425 1.000 2.98 0 CL1 1.663 0 CL3 1.565 110.8 0 P5 3.183 59.0 59.8 0 19 1.118 80.4 48.2 67.3 0 21 0.894 131.5 97.9 156.2 92.0 0 24 1.046 42.6 106.6 48.6 108.0 155.0 6 79. 0.3438 0.9642 -0.1306 1.000 2.81 0 3 1.540 0 15 1.571 113.8 0 37 1.938 44.7 73.8 0 38 1.259 77.1 148.5 121.8 7 76. 0.1755 0.6526 -0.0094 1.000 3.82 0 CL1 1.645 0 CL3 3.174 56.8 0 P5 1.563 116.6 60.1 0 24 1.969 35.4 40.7 94.7 8 73. 0.2441 0.9750 0.0055 1.000 3.47 0 CL1 2.613 0 1 1.418 30.6 0 3 1.599 116.7 113.8 0 30 1.846 22.2 36.3 138.9 0 38 1.934 109.1 81.8 58.8 117.2 0 39 1.624 126.6 96.0 75.9 122.6 30.1 9 70. 0.4736 0.8363 -0.2655 1.000 2.43 0 12 1.508 0 25 1.981 30.7 10 70. 0.1042 1.0064 -0.1528 1.000 2.15 0 CL3 2.617 0 2 1.465 31.6 0 3 1.589 115.2 110.2 0 28 0.992 84.4 115.4 103.4 0 32 1.409 75.2 50.0 123.8 132.7 0 37 1.040 136.7 106.2 58.6 138.4 76.5 11 66. 0.3932 1.3209 -0.0292 1.000 2.90 0 13 1.516 0 17 1.430 115.1 12 62. 0.4752 0.9601 -0.2530 1.000 2.29 0 9 1.508 0 15 1.573 114.7 0 25 1.030 100.9 135.2 13 60. 0.3883 1.1967 -0.0433 1.000 3.03 0 11 1.516 0 14 1.576 115.3 0 29 1.918 90.3 28.8 0 34 1.172 101.0 137.6 166.4 29 33 1.931 105.5 139.0 155.9 25.7 14 57. 0.2515 1.1483 -0.0833 1.000 2.61 0 3 1.525 0 13 1.576 116.7 0 29 0.929 130.8 96.5 0 31 1.636 108.3 116.9 84.6 0 37 2.006 43.1 135.3 127.2 65.3 15 55. 0.3532 1.0083 -0.2237 1.000 2.16 0 6 1.571 0 12 1.573 110.7 16 44. 0.1825 0.7762 0.0884 1.000 4.23 0 CL1 1.137 0 CL2 1.112 123.9 0 1 1.861 57.1 144.6 0 24 1.970 30.2 95.3 85.5 0 27 0.884 149.7 72.2 126.7 140.0 0 30 1.034 63.2 114.9 30.0 81.9 138.0 0 36 2.013 112.7 29.2 115.5 92.5 92.9 85.7 17 33. 0.3455 1.3583 0.0451 1.000 3.22 0 11 1.430 0 18 1.468 105.6 0 35 1.693 122.9 120.6 18 33. 0.4019 1.2840 0.1168 1.000 3.91 0 17 1.468 25 26 1.912 87.1 19 32. 0.0752 0.8529 -0.0874 1.000 2.78 0 CL1 1.844 0 CL3 1.169 122.3 0 P5 2.939 64.9 69.3 0 2 1.590 149.8 67.3 97.7 0 5 1.118 62.8 86.4 92.1 146.0 0 21 1.456 90.2 92.5 128.9 119.2 37.8 0 24 1.751 36.9 90.6 61.7 154.8 34.6 71.7 20 32. 0.1072 0.7376 -0.2099 1.000 2.28 0 CL3 1.948 0 P5 2.156 84.1 0 2 1.927 47.7 119.2 0 4 1.294 56.9 47.5 104.6 21 31. -0.0214 0.9044 -0.0464 1.000 2.77 0 CL1 2.352 0 CL3 1.906 76.5 0 5 0.894 32.0 54.4 0 19 1.456 51.6 37.8 50.2 0 24 1.894 28.6 67.7 13.5 61.4 22 31. 0.1332 1.5033 0.0571 1.000 2.64 0 35 1.379 23 31. -0.0956 1.0402 -0.2256 1.000 1.26 0 CL3 3.114 0 P6 2.558 38.8 0 28 2.021 59.1 91.8 32 36 1.550 113.2 124.2 59.9 24 29. 0.0362 0.7603 -0.0105 1.000 3.36 0 CL1 1.140 0 CL3 2.116 105.5 0 P5 2.613 83.5 70.3 0 5 1.046 98.9 45.2 113.9 0 7 1.969 56.6 101.9 36.6 135.9 0 16 1.970 30.1 134.6 100.8 113.3 65.4 0 19 1.751 76.0 33.5 82.1 37.4 98.5 102.5 0 21 1.894 98.6 56.4 125.3 11.5 144.0 107.4 46.9 25 29. 0.5725 0.9749 -0.2367 1.000 2.55 0 9 1.981 0 12 1.030 48.4 26 28. -0.2469 0.6981 -0.1597 1.000 2.01 0 P6 2.077 17 18 1.912 111.6 27 28. 0.2227 0.7390 0.1346 1.000 4.67 0 CL1 1.953 0 CL2 1.190 73.9 0 16 0.884 17.1 62.8 0 30 1.791 35.2 71.5 22.7 28 28. 0.0432 1.0320 -0.1165 1.000 2.22 0 CL3 2.707 0 P6 3.309 36.3 0 10 0.992 74.2 94.2 0 23 2.021 81.0 50.6 89.1 0 37 1.900 95.4 113.8 21.3 95.2 32 36 1.828 121.9 85.8 120.2 47.2 111.1 29 28. 0.2049 1.1993 -0.0578 1.000 2.59 0 13 1.918 0 14 0.929 54.8 0 31 1.803 94.7 64.6 30 28. 0.1930 0.8502 0.0574 1.000 3.92 0 CL1 1.141 0 CL2 1.809 81.2 0 1 1.096 89.0 155.2 0 8 1.846 120.2 152.7 50.1 0 16 1.034 62.8 33.9 121.8 169.1 0 27 1.791 80.2 38.6 117.3 151.9 19.3 31 28. 0.1759 1.2019 -0.1755 1.000 1.79 0 14 1.636 0 29 1.803 30.8 0 37 1.990 66.4 89.4 32 28. 0.0866 0.9625 -0.2379 1.000 1.66 0 CL3 2.637 0 P6 3.325 36.0 0 2 1.216 21.4 57.4 0 10 1.409 73.7 86.2 67.4 0 37 1.543 108.4 127.1 93.3 41.0 33 27. 0.4397 0.8556 -0.0027 1.000 3.99 0 1 1.988 0 38 1.509 77.9 0 39 1.835 72.5 31.9 16 13 1.931 146.3 131.9 122.4 30 34 1.012 116.7 146.0 119.4 30.1 34 27. 0.4955 1.1782 -0.0467 1.000 3.24 0 13 1.172 29 33 1.012 124.2 35 26. 0.1954 1.4093 0.0377 1.000 2.80 0 17 1.693 0 22 1.379 140.5 36 26. 0.0779 0.8636 0.1587 1.000 4.33 0 CL2 1.175 0 16 2.013 27.5 21 23 1.550 144.4 139.1 26 28 1.828 142.0 126.3 73.0 37 26. 0.1820 1.0373 -0.1763 1.000 2.09 0 2 2.020 0 3 1.373 93.3 0 6 1.938 90.7 52.1 0 10 1.040 44.2 81.1 114.5 0 14 2.006 136.5 49.4 82.4 100.8 0 28 1.900 64.4 76.1 121.5 20.3 82.9 0 31 1.990 148.9 97.6 118.8 109.1 48.3 90.1 0 32 1.543 36.9 130.2 112.7 62.6 160.7 78.9 124.9 38 26. 0.3904 0.9606 -0.0499 1.000 3.41 0 3 1.759 0 6 1.259 58.6 0 8 1.934 51.0 104.7 0 33 1.509 137.3 123.2 95.0 0 39 0.971 88.2 142.4 57.0 92.8 39 26. 0.3936 1.0011 0.0042 1.000 3.69 0 3 1.983 0 8 1.624 51.5 0 33 1.835 105.8 95.1 0 38 0.971 62.5 92.9 55.2 Atom Code x y z Height Symmetry transformation CL2 1 -0.1229 1.2191 -0.1392 1.43 0.0000-X 2.0000-Y 0.0000-Z CL2 2 0.1229 0.7191 -0.3608 1.39 0.0000+X 1.5000-Y -0.5000+Z CL4 3 0.0553 1.4646 -0.1034 1.55 0.0000+X 1.0000+Y 0.0000+Z CL4 4 -0.0553 1.5354 0.1034 2.52 0.0000-X 2.0000-Y 0.0000-Z CL4 5 -0.0553 0.9646 -0.3966 0.39 0.0000-X 0.5000+Y -0.5000-Z P5 6 0.1285 1.6165 -0.1066 1.39 0.0000+X 1.0000+Y 0.0000+Z P5 7 -0.1285 1.3835 0.1066 2.68 0.0000-X 2.0000-Y 0.0000-Z P5 8 -0.1285 1.1165 -0.3934 0.00 0.0000-X 0.5000+Y -0.5000-Z P6 9 0.8200 0.8483 -0.1973 3.48 1.0000+X 0.0000+Y 0.0000+Z P6 10 0.1800 1.1517 0.1973 4.24 0.0000-X 2.0000-Y 0.0000-Z P6 11 0.1800 0.3483 -0.3027 2.52 0.0000-X -0.5000+Y -0.5000-Z P6 12 0.1800 1.3483 -0.3027 0.73 0.0000-X 0.5000+Y -0.5000-Z P7 13 -0.2814 1.0877 -0.3405 0.10 0.0000-X 0.5000+Y -0.5000-Z P7 14 0.7186 1.0877 -0.3405 1.96 1.0000-X 0.5000+Y -0.5000-Z P7 15 0.2814 0.9123 0.3405 5.76 0.0000+X 1.5000-Y 0.5000+Z 13 16 0.6117 0.8033 0.0433 4.70 1.0000-X 2.0000-Y 0.0000-Z 18 17 -0.4019 0.7160 -0.1168 1.96 0.0000-X 2.0000-Y 0.0000-Z 20 18 0.1072 0.7624 0.2901 5.39 0.0000+X 1.5000-Y 0.5000+Z 22 19 0.1332 0.5033 0.0571 4.43 0.0000+X -1.0000+Y 0.0000+Z 22 20 -0.1332 0.4967 -0.0571 3.23 0.0000-X 2.0000-Y 0.0000-Z 23 21 0.0956 0.9598 0.2256 4.61 0.0000-X 2.0000-Y 0.0000-Z 23 22 0.0956 0.5402 -0.2744 2.20 0.0000-X -0.5000+Y -0.5000-Z 25 23 -0.4275 0.9749 -0.2367 0.69 -1.0000+X 0.0000+Y 0.0000+Z 25 24 0.4275 0.4749 -0.2633 3.01 1.0000-X -0.5000+Y -0.5000-Z 26 25 0.2469 1.3019 0.1597 3.86 0.0000-X 2.0000-Y 0.0000-Z 28 26 -0.0432 0.9680 0.1165 3.65 0.0000-X 2.0000-Y 0.0000-Z 31 27 -0.1759 0.7019 -0.3245 1.09 0.0000-X -0.5000+Y -0.5000-Z 32 28 -0.0866 0.4625 -0.2621 2.08 0.0000-X -0.5000+Y -0.5000-Z 33 29 0.5603 1.1444 0.0027 3.73 1.0000-X 2.0000-Y 0.0000-Z 34 30 0.5045 0.8218 0.0467 4.48 1.0000-X 2.0000-Y 0.0000-Z 35 31 0.1954 0.4093 0.0377 4.59 0.0000+X -1.0000+Y 0.0000+Z 36 32 -0.0779 1.1364 -0.1587 1.54 0.0000-X 2.0000-Y 0.0000-Z 36 33 0.0779 0.6364 -0.3413 1.57 0.0000+X 1.5000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0657 finished at 21:41:49 Total CPU time: 2.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++