+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0391 started at 13:36:22 on 28 Mar 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0391 in P-1 CELL 0.71073 8.0877 8.4452 9.3069 104.517 101.380 114.951 ZERR 1.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O P CL UNIT 7 16 4 2 3 3 V = 523.64 At vol = 27.6 F(000) = 198.0 mu = 0.67 mm-1 Max single Patterson vector = 135.3 cell wt = 387.50 rho = 1.229 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 11632 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 10. 10. 12. 55.06 2397 Unique reflections, of which 2274 observed R(int) = 0.0312 R(sigma) = 0.0242 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) 6. 17. 47. 65. 84. 104. 65. 106. 131. 182. 271. 377. 596. N(measured) 6. 17. 48. 65. 84. 105. 66. 106. 131. 187. 279. 398. 644. N(theory) 8. 17. 48. 65. 84. 105. 66. 107. 131. 187. 279. 398. 644. 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 = 5857 / 11985 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 681 596 517 429 335 292 240 196 158 123 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.926 0.979 1.047 0.928 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0391 in P-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 14 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 206 mtpr 40 mnqr 10 TREF np 1024. nE 353 kapscal -0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -23 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 206 Reflections and 1938. unique TPR for phase annealing 290 Phases refined using 4025. unique TPR 290 Reflections and 4025. unique TPR for R(alpha) 0.0 seconds CPU time 10591 Unique negative quartets found, 6820 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 3959 / 100682 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -2 -4 6 3.185 0.64 -6 2 4 2.598 0.39 2 -2 2 2.327 0.68 -4 -2 4 1.997 0.48 -4 0 4 2.006 0.50 4 -6 2 1.921 0.37 2 -2 6 2.072 0.59 -4 8 0 2.312 0.34 -2 -6 4 2.068 0.36 -4 6 0 1.925 0.41 -2 6 0 1.953 0.47 2 -4 2 1.566 0.40 0 2 2 1.418 0.41 0 -4 6 1.848 0.43 -4 2 6 1.918 0.53 -4 4 4 1.578 0.44 0 -4 2 1.585 0.42 -6 4 4 1.696 0.38 2 0 0 1.344 0.47 -8 4 2 1.693 0.58 -2 4 4 1.573 0.40 2 2 4 1.505 0.64 2 0 6 1.482 0.43 -2 -2 8 1.367 0.42 -4 0 2 1.247 0.54 6 0 2 1.598 0.39 -6 4 6 1.344 0.42 -6 6 4 1.448 0.60 2 -4 4 1.220 0.47 6 -2 2 1.361 0.54 2 -8 2 1.441 0.45 -4 0 8 1.475 0.47 6 -6 4 1.288 0.43 6 -6 2 1.399 0.44 -2 6 4 1.309 0.56 Expected value of Sigma-1 = 0.207 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 3 -1 3 2.367 random phase 2 -2 2 2.327 random phase 1 -3 2 2.105 random phase -1 2 1 1.966 random phase 4 0 1 2.088 random phase -2 3 2 2.081 random phase 0 -3 3 1.773 random phase -2 -1 3 1.735 random phase 1 3 1 1.886 random phase -5 2 5 2.022 random phase 3 -2 2 1.736 random phase -3 2 0 1.891 random phase -1 -1 3 1.448 random phase 1 0 1 1.391 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 688 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 13975 / 86261 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0391 in P-1 Phase annealing cycle: 1 Beta = 0.05217 Ralpha 0.210 0.368 0.124 0.718 0.082 0.077 0.139 0.127 0.242 0.522 0.319 0.333 0.082 0.243 0.607 0.401 0.311 0.296 0.368 0.637 Nqual -0.667-0.060-0.672-0.302-0.164-0.142-0.400-0.832-0.824-0.233-0.547-0.240-0.576-0.131-0.107-0.159-0.310-0.079-0.799-0.284 Mabs 0.770 0.671 0.853 0.556 0.905 0.899 0.812 0.841 0.741 0.609 0.682 0.688 0.900 0.734 0.581 0.654 0.702 0.720 0.669 0.574 Phase annealing cycle: 2 Beta = 0.05797 Ralpha 0.157 0.377 0.178 1.372 0.121 0.186 0.200 0.201 0.224 0.945 0.473 0.162 0.187 0.366 1.515 0.805 0.532 0.336 0.449 0.718 Nqual -0.927-0.828-0.955-0.640-0.723-0.794-0.842-0.975-0.952-0.734-0.919-0.774-0.880-0.737-0.730-0.612-0.770-0.791-0.950-0.757 Mabs 0.827 0.667 0.823 0.449 0.830 0.757 0.775 0.798 0.758 0.507 0.626 0.803 0.800 0.661 0.436 0.535 0.606 0.695 0.646 0.552 Phase annealing cycle: 3 Beta = 0.06441 Ralpha 0.172 0.277 0.196 1.125 0.147 0.142 0.233 0.203 0.201 0.817 0.362 0.128 0.187 0.228 1.154 0.589 0.470 0.398 0.370 0.660 Nqual -0.973-0.969-0.977-0.751-0.805-0.815-0.895-0.979-0.978-0.805-0.893-0.923-0.873-0.838-0.890-0.853-0.789-0.824-0.946-0.840 Mabs 0.831 0.730 0.814 0.480 0.815 0.828 0.758 0.808 0.795 0.531 0.679 0.862 0.795 0.748 0.478 0.591 0.627 0.663 0.675 0.569 Phase annealing cycle: 4 Beta = 0.07157 Ralpha 0.194 0.226 0.187 1.191 0.161 0.132 0.222 0.188 0.221 0.811 0.339 0.128 0.198 0.217 0.723 0.176 0.460 0.403 0.347 0.584 Nqual -0.982-0.972-0.979-0.797-0.808-0.824-0.900-0.983-0.984-0.861-0.870-0.948-0.887-0.847-0.941-0.937-0.828-0.842-0.961-0.925 Mabs 0.813 0.787 0.819 0.470 0.795 0.839 0.768 0.817 0.785 0.533 0.691 0.872 0.782 0.761 0.555 0.809 0.627 0.658 0.689 0.593 Phase annealing cycle: 5 Beta = 0.07952 Ralpha 0.192 0.202 0.196 1.234 0.150 0.130 0.240 0.194 0.214 0.546 0.411 0.129 0.207 0.190 0.670 0.148 0.317 0.429 0.342 0.420 Nqual -0.982-0.967-0.978-0.829-0.837-0.822-0.911-0.981-0.980-0.901-0.899-0.951-0.884-0.827-0.932-0.971-0.780-0.841-0.962-0.941 Mabs 0.814 0.814 0.810 0.464 0.813 0.848 0.754 0.813 0.790 0.602 0.656 0.875 0.774 0.785 0.569 0.848 0.688 0.644 0.691 0.654 Phase annealing cycle: 6 Beta = 0.08835 Ralpha 0.188 0.198 0.196 1.185 0.153 0.138 0.240 0.192 0.218 0.490 0.434 0.129 0.203 0.196 0.584 0.140 0.148 0.427 0.356 0.324 Nqual -0.977-0.960-0.962-0.777-0.803-0.843-0.911-0.982-0.981-0.906-0.903-0.951-0.888-0.834-0.936-0.965-0.761-0.855-0.964-0.925 Mabs 0.821 0.817 0.809 0.471 0.806 0.838 0.754 0.814 0.787 0.622 0.642 0.875 0.780 0.780 0.595 0.862 0.804 0.643 0.682 0.700 Phase annealing cycle: 7 Beta = 0.09817 Ralpha 0.192 0.204 0.190 1.392 0.183 0.136 0.240 0.187 0.223 0.459 0.416 0.125 0.203 0.197 0.536 0.140 0.132 0.419 0.344 0.304 Nqual -0.978-0.960-0.976-0.811-0.858-0.849-0.911-0.976-0.983-0.903-0.912-0.947-0.888-0.844-0.946-0.977-0.793-0.905-0.968-0.932 Mabs 0.814 0.811 0.815 0.446 0.782 0.841 0.754 0.822 0.783 0.634 0.651 0.877 0.780 0.779 0.610 0.858 0.828 0.644 0.689 0.709 Phase annealing cycle: 8 Beta = 0.10908 Ralpha 0.192 0.205 0.188 1.516 0.170 0.141 0.240 0.187 0.214 0.505 0.362 0.129 0.203 0.189 0.523 0.134 0.107 0.375 0.325 0.304 Nqual -0.978-0.960-0.977-0.817-0.844-0.838-0.911-0.976-0.983-0.933-0.894-0.950-0.888-0.816-0.950-0.966-0.736-0.901-0.965-0.937 Mabs 0.814 0.811 0.821 0.432 0.796 0.837 0.754 0.821 0.793 0.618 0.679 0.872 0.780 0.786 0.618 0.868 0.866 0.666 0.701 0.710 Phase annealing cycle: 9 Beta = 0.12120 Ralpha 0.192 0.196 0.192 1.505 0.170 0.136 0.240 0.192 0.218 0.487 0.339 0.123 0.203 0.201 0.497 0.140 0.135 0.375 0.351 0.242 Nqual -0.978-0.951-0.977-0.799-0.845-0.845-0.911-0.978-0.981-0.933-0.879-0.948-0.888-0.874-0.948-0.977-0.796-0.895-0.970-0.932 Mabs 0.814 0.816 0.815 0.435 0.800 0.842 0.754 0.814 0.787 0.623 0.690 0.880 0.780 0.774 0.625 0.858 0.836 0.665 0.687 0.751 Phase annealing cycle: 10 Beta = 0.13467 Ralpha 0.192 0.201 0.187 1.625 0.170 0.136 0.240 0.192 0.223 0.495 0.399 0.123 0.203 0.211 0.485 0.135 0.144 0.375 0.315 0.215 Nqual -0.978-0.958-0.976-0.818-0.845-0.845-0.911-0.977-0.982-0.940-0.886-0.948-0.888-0.906-0.951-0.965-0.822-0.894-0.964-0.927 Mabs 0.814 0.814 0.821 0.422 0.800 0.842 0.754 0.815 0.782 0.622 0.660 0.880 0.780 0.767 0.629 0.866 0.823 0.666 0.708 0.776 Phase refinement cycle: 1 Ralpha 0.555 0.597 0.555 4.209 0.641 0.628 0.729 0.569 0.710 1.411 1.378 0.431 0.635 0.798 1.317 0.532 0.539 1.036 1.026 0.728 Nqual -0.993-0.973-0.993-0.797-0.918-0.897-0.940-0.990-0.981-0.956-0.936-0.967-0.947-0.927-0.965-0.983-0.906-0.941-0.978-0.960 Mabs 0.593 0.583 0.593 0.296 0.566 0.570 0.549 0.589 0.554 0.447 0.449 0.629 0.570 0.534 0.458 0.597 0.592 0.494 0.495 0.549 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1551035. 0.233 -0.994 -0.047 0.780 0.233 +-+++ --+-- -+-+- +++++ +++-+ ++-+- +-+-- 1463719. 0.291 -0.990 -0.034 0.735 0.291 -++-+ --+-- --+-+ +-++- +-+-+ +---- ----+ 1027139. 0.233 -0.994 -0.047 0.780 0.233 +-+++ --+-- -+-+- +++++ +++-+ ++-+- +-+-- 941391. 2.548 -0.816 0.220 0.358 2.566 -++-+ ----- --++- +-+-+ ++-++ +++-+ ----+ 512651. 0.292 -0.972 0.263 0.713 0.292 +-+++ -++-+ -+--- -+--- +++-- -+--+ -+--- 466103. 0.398 -0.929 0.203 0.654 0.399 +--++ -++-+ +---- -+++- -++-- -++++ -+-++ 233363. 0.248 -0.957 -0.074 0.744 0.248 ++--- +++++ --+-- --+-- -+-++ ++++- -+--+ 1166815. 0.242 -0.993 -0.047 0.771 0.242 +-+++ --+-- -+-+- +++++ +++-+ ++-+- +-+-- 1639771. 0.342 -0.986 -0.108 0.692 0.342 ---++ +++++ +---- +-+++ -++++ +-+-- ---+- 1907399. 0.646 -0.971 0.104 0.577 0.646 ---++ +-+-+ --+++ ++--+ -+--+ ----- ----+ 1148387. 0.615 -0.970 -0.339 0.582 0.615 ---++ +--+- +--+- +++-+ --++- -+-+- -+++- 1547631. 0.243 -0.986 0.201 0.755 0.243 ++++- +---+ +--++ -++-+ ----- +-+++ --+-+ 1446699. 0.259 -0.966 -0.286 0.743 0.259 -+-+- --++- -+--+ ++++- +-++- --+++ -+--+ 942039. 0.333 -0.967 -0.500 0.689 0.333 ++--+ +-++- -++-- -+++- -+++- ++--- +-++- 515891. 0.540 -0.972 -0.144 0.609 0.540 ---+- +--++ ++--- -+-+- -+--- ++-++ +--++ 482303. 0.204 -0.986 -0.081 0.784 0.204 ++++- +---+ +--++ +-+++ +-++- ----+ +-++- 314363. 0.267 -0.968 0.263 0.729 0.267 +-+++ -++-+ -+--- -+--- +++-- -+--+ -+--- 1571815. 0.359 -0.978 -0.171 0.674 0.359 ++++- ++++- -+--- ++--+ +-+-+ ++-++ +--+- 1567619. 0.429 -0.986 0.021 0.645 0.429 --+-- -++-+ -+-++ --+-- +--+- --++- ++-+- 1546639. 0.333 -0.974 -0.058 0.697 0.333 -+-++ -+--- --+++ ++--- --+-- +++++ --++- 1441739. 0.320 -0.964 0.148 0.693 0.320 +++++ -+++- ++-++ +--++ -++-- +++++ -++++ 917239. 0.277 -0.979 -0.141 0.720 0.277 -+-++ --+-+ -+-++ +---- -+-+- +-+-+ ++++- 391891. 0.229 -0.968 0.061 0.759 0.229 -+-++ ----- --+-+ ---+- ----- -+--+ +++-- 1959455. 0.377 -0.983 0.132 0.674 0.377 -++-+ -+--+ --+++ +++-+ ----+ -++++ -+++- 1408667. 0.459 -0.987 -0.108 0.641 0.459 ---++ +-+-- -++-+ -+-++ -++-- +-+-- ++++- 751879. 0.209 -0.982 0.267 0.781 0.209 ++++- ++--+ +--++ -++-+ ----- +-+++ --+-+ 1662243. 0.671 -0.940 0.205 0.566 0.671 +-++- ---+- +-+-- -+-+- +++++ ---++ -++++ 2019759. 0.253 -0.959 0.096 0.733 0.253 --+-+ +--+- +--+- ++--+ -+-+- ++++- --+-- 1710187. 0.204 -0.986 -0.081 0.784 0.204 ++++- +---+ +--++ +-+++ +-++- ----+ +-++- 162327. 0.209 -0.982 0.267 0.781 0.209 ++++- ++--+ +--++ -++-+ ----- +-+++ --+-+ 811635. 0.391 -0.953 0.150 0.659 0.391 +-++- --+-- +-+-- -+--- +++++ -+-++ -++++ 1961023. 0.272 -0.958 0.334 0.721 0.272 +-+++ -++-+ -+--- -+--- +++-- -++-+ -+--- 1726759. 0.237 -0.982 0.146 0.760 0.237 --+-+ ++-++ +---- ---++ +--++ +++-+ -++-+ 1739763. 0.305 -0.989 0.236 0.716 0.305 -++-+ -+--+ --+-+ +++-+ -+--- -+-++ ++--- 921871. 0.239 -0.960 -0.340 0.743 0.239 -+--- --++- -+--+ ++++- +-++- ---++ -+--+ 1457179. 0.161 -0.980 -0.320 0.823 0.161 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 572907. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 415051. 0.209 -0.982 0.267 0.781 0.209 ++++- ++--+ +--++ -++-+ ----- +-+++ --+-+ 1515555. 0.159 -0.980 -0.320 0.827 0.159 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 1647323. 0.159 -0.980 -0.320 0.827 0.159 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 1918803. 0.244 -0.929 0.154 0.732 0.244 +-+++ --++- --+++ +--+- ++-+- ----- -+-++ 411883. 0.491 -0.985 -0.264 0.627 0.491 ++--+ +-+-- -+--- --+-- +-+-+ ++-+- -+-++ 267591. 0.252 -0.961 -0.074 0.741 0.252 ++--- +++++ --+-- --+-- -+-++ ++++- -+--+ 817919. 0.194 -0.982 0.186 0.789 0.194 +---+ -++-+ -+--- +-+-+ -+--- -+--+ +-+++ 2037239. 0.209 -0.982 0.267 0.781 0.209 ++++- ++--+ +--++ -++-+ ----- +-+++ --+-+ 1832731. 0.278 -0.955 -0.349 0.721 0.278 --+-- +-+++ ++++- -+-+- --+-+ +--++ ++-+- 1573607. 0.214 -0.955 0.263 0.767 0.214 +-+++ -++-+ -+--- -+--- +++-- -+--+ -+--- 11375. 0.231 -0.981 0.146 0.764 0.231 --+-+ ++-++ +---- ---++ +--++ +++-+ -++-+ 445407. 0.236 -0.966 0.182 0.750 0.236 +++++ -++-+ -+--- -+--- +++-- -+--+ -+--- 877731. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 1456975. 0.229 -0.968 0.061 0.759 0.229 -+-++ ----- --+-+ ---+- ----- -+--+ +++-- 1436767. 0.312 -0.950 0.049 0.697 0.312 +---+ -++++ +++++ -+-++ ---+- --+++ -+--- 129883. 0.317 -0.961 0.213 0.698 0.317 -++-- -+--- +++-+ -++++ ---++ --++- +-+-+ 1087999. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 78603. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1014407. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1183411. 0.491 -0.985 -0.264 0.627 0.491 ++--+ +-+-- -+--- --+-- +-+-+ ++-+- -+-++ 1255571. 0.161 -0.939 0.191 0.812 0.161 +-+-+ -++-+ -+--- +-+-+ -++-- ++--+ +-+++ 1267011. 0.520 -0.979 -0.207 0.612 0.520 ++--+ +-+-- -+--- --+-- +-+-+ +--+- -+-++ 1712519. 0.242 -0.942 0.229 0.741 0.242 +-++- ---+- +-+++ ++-+- ++-+- ----+ ++--+ 82123. 0.209 -0.982 0.267 0.781 0.209 ++++- ++--+ +--++ -++-+ ----- +-+++ --+-+ 1385199. 0.159 -0.980 -0.320 0.827 0.159 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 43599. 0.199 -0.972 0.193 0.785 0.199 +++++ +---- -+++- -+-++ -+-+- ---+- -+-++ 410615. 0.146 -0.973 -0.320 0.842 0.146 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 1063895. 0.371 -0.966 0.128 0.675 0.371 +-++- -+-++ --+-- ++--- ---++ +-++- +-++- 431407. 0.320 -0.964 0.148 0.693 0.320 +++++ -+++- ++-++ +--++ -++-- +++++ -++++ 1937891. 0.231 -0.952 -0.014 0.755 0.231 +-++- ---+- +++++ ++++- ++-+- -+--- ++--+ 2000767. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 496603. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 794707. 0.276 -0.983 -0.046 0.740 0.276 --+-- +++++ -+-++ +-+-+ --+++ -+++- -+--+ 624907. 0.271 -0.972 0.102 0.731 0.271 +++++ -++-+ -+--- -+--- +++-- ++--+ -+--- 1929315. 0.289 -0.951 0.266 0.720 0.289 +---+ -+-++ +++++ -+-++ -+-+- --+++ -+--- 459831. 0.229 -0.985 0.201 0.766 0.229 ++++- +---+ +--++ -++-+ ----- +-+++ --+-+ 1209955. 0.307 -0.981 0.359 0.711 0.307 +-++- ---++ --+-- ++--- +++-+ --+-+ +---+ 1453475. 0.296 -0.984 0.048 0.729 0.296 --+-+ --+-- --+-+ +-++- +-+-+ +---- ----+ 1481347. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 487867. 0.242 -0.953 -0.030 0.745 0.242 +-++- ---+- +++++ ++-+- +--+- -+--- ++--+ 968927. 0.362 -0.981 0.079 0.678 0.362 ---++ ++-+- +--+- -++-+ -+-++ +++-+ ++--+ 810959. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 1578211. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 565239. 0.239 -0.960 -0.340 0.743 0.239 -+--- --++- -+--+ ++++- +-++- ---++ -+--+ 2016639. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1512959. 0.257 -0.954 -0.095 0.731 0.257 --+-+ +-++- +--+- ++--- -+-+- ++++- -++-- 565291. 0.161 -0.980 -0.320 0.823 0.161 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 732391. 0.345 -0.962 0.045 0.689 0.345 --++- +---- ++++- +-+-+ --+-+ -+--+ --+-+ 130955. 0.330 -0.970 -0.304 0.698 0.330 --++- +++-+ +++-- ++++- +-+-- ---+- -++++ 1549363. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 406319. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 946283. 0.235 -0.947 0.265 0.743 0.235 +-++- ---+- +-+++ ++-+- ++-+- ----+ -+--+ 1224115. 0.365 -0.965 0.045 0.678 0.365 --++- +---- ++++- +-+-+ --+-+ -+--+ --+-+ 154127. 0.254 -0.969 -0.356 0.739 0.254 -+-+- --++- -+--+ ++++- +-++- ---++ -+--+ 685875. 0.243 -0.986 0.201 0.757 0.243 ++++- +---+ +--++ -++-+ ----- +-+++ --+-+ 1678819. 0.185 -0.970 0.258 0.803 0.185 +++++ +---- -+-+- -+-++ -+-+- ---+- -+-++ 119087. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 1926271. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1094915. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1377751. 0.247 -0.949 0.183 0.738 0.247 +-++- --++- +-++- -+-++ ++-+- ----+ -+-++ 1987507. 0.161 -0.980 -0.320 0.823 0.161 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 445595. 0.237 -0.982 0.146 0.760 0.237 --+-+ ++-++ +---- ---++ +--++ +++-+ -++-+ 1687695. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 2072599. 0.239 -0.960 -0.340 0.743 0.239 -+--- --++- -+--+ ++++- +-++- ---++ -+--+ 2075223. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 42095. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 252411. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 353831. 0.291 -0.967 0.219 0.710 0.291 +++++ -+++- +--++ +--++ -++-- +++++ -++++ 702187. 0.253 -0.946 -0.239 0.728 0.253 -+--- --++- -+--+ ++++- ++++- ---++ -+--+ 1091251. 0.340 -0.980 0.018 0.689 0.340 ---++ ++-+- +--+- -++-+ -+-++ +++++ ++--- 921595. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 184319. 0.246 -0.951 0.292 0.736 0.246 +-+++ -++-+ -+--- -+--- +++-- -++-+ -+-+- 1968071. 0.272 -0.993 -0.006 0.742 0.272 --+-+ ++-++ +--+- +---+ +-+++ +++-+ +++-+ 522771. 0.243 -0.986 0.201 0.755 0.243 ++++- +---+ +--++ -++-+ ----- +-+++ --+-+ 1445431. 0.284 -0.952 -0.255 0.713 0.284 -+-+- --++- -+--+ ++++- ++++- ---++ -+--+ 503079. 0.229 -0.968 0.061 0.759 0.229 -+-++ ----- --+-+ ---+- ----- -+--+ +++-- 1877867. 0.226 -0.981 0.146 0.768 0.226 --+-+ ++-++ +---- ---++ +--++ +++-+ -++-+ 2060275. 0.253 -0.968 -0.074 0.740 0.253 ++--- +++++ --+-- --+-- -+-++ ++++- -+--+ 412055. 0.240 -0.987 0.201 0.755 0.240 ++++- +---+ +--++ -++-+ ----- +-+++ --+-+ 1948727. 0.272 -0.958 0.334 0.721 0.272 +-+++ -++-+ -+--- -+--- +++-- -++-+ -+--- 1828779. 0.318 -0.966 -0.286 0.696 0.318 -+-+- --++- -+--+ ++++- +-++- --+++ -+--+ 671991. 0.337 -0.979 -0.184 0.692 0.337 -+-+- --++- -+--+ ++++- ++++- --+++ -+--+ 39035. 0.029 -1.000 0.245 1.152 0.029* ++--- +---- +---+ ++--- -+--+ +--++ +---+ 308687. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 451307. 0.226 -0.981 0.146 0.768 0.226 --+-+ ++-++ +---- ---++ +--++ +++-+ -++-+ 732415. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 2086559. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 1543435. 0.168 -0.978 -0.062 0.805 0.168 +---- -++++ --++- +++++ -++++ -+++- +++-+ 804043. 0.181 -0.967 0.193 0.806 0.181 +++++ +---- -+++- -+-++ -+-+- ---+- -+-++ 2061851. 0.172 -0.973 -0.226 0.804 0.172 ---+- ++-++ -+-++ -+--+ +--++ ++--- +-+-+ 1920647. 0.161 -0.980 -0.320 0.823 0.161 -+-+- --+-- ++-+- -++-- +-++- ----+ +--++ 1116423. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2092347. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 976307. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1914143. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 478031. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2013859. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 62875. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1677623. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2096659. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1683283. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1392859. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 745839. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1276755. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1036095. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 791079. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1753779. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1823499. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1552051. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 881643. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 419031. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 199411. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2078395. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1062983. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 880947. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1614723. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 384391. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 165455. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 762551. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1732975. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 237439. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 58875. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2047923. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1232019. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 744055. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1697139. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1756327. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1229955. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1118751. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 884839. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 516951. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 982419. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 527299. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 543987. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 649455. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 622959. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 392839. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1914087. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1421735. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 396887. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1275147. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 942035. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 30755. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 671923. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1589923. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1481107. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1725203. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1522319. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 639499. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 407279. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2021419. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 997259. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 770611. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1077255. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1991811. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1873455. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 801739. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1185503. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 268839. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1248107. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 403243. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1319867. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1153891. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1020195. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1064383. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1464379. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 384395. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 533611. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 65619. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1162991. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1811799. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1975775. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2023983. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1235675. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 998047. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1601023. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1173283. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2048475. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 395011. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 476879. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 554375. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 257515. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1391839. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 2050691. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 659611. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 1752783. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 456975. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 498771. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ 737255. 0.029 -1.000 0.245 1.152 0.029 ++--- +---- +---+ ++--- -+--+ +--++ +---+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 111 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 2 0.140 - 0.160 47 0.160 - 0.180 152 0.180 - 0.200 53 0.200 - 0.220 53 0.220 - 0.240 82 0.240 - 0.260 100 0.260 - 0.280 63 0.280 - 0.300 82 0.300 - 0.320 61 0.320 - 0.340 38 0.340 - 0.360 33 0.360 - 0.380 27 0.380 - 0.400 12 0.400 - 0.420 16 0.420 - 0.440 8 0.440 - 0.460 3 0.460 - 0.480 5 0.480 - 0.500 6 0.500 - 0.520 6 0.520 - 0.540 7 0.540 - 0.560 3 0.560 - 0.580 7 0.580 - 0.600 1 0.600 - 9.999 46 1024. Phase sets refined - best is code 39035. with CFOM = 0.0287 3.1 seconds CPU time Tangent expanded to 681 out of 681 E greater than 1.200 Highest memory used = 2848 / 1774 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 23 GRID -2.500 -2 -2 2.500 2 2 E-Fourier for 2008src0391 in P-1 Maximum = 462.76, minimum = -88.87 highest memory used = 8744 / 9119 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.3505 0.1009 -0.0006 1.0000 462.8 CL2 0.0968 0.5076 0.7202 1.0000 461.3 CL3 0.2555 0.7144 0.5484 1.0000 449.6 CL4 0.2225 0.4071 0.8500 1.0000 440.0 CL5 0.1741 0.8735 0.8051 1.0000 430.2 CL6 0.0685 0.1024 0.2417 1.0000 409.6 Peak list optimization RE = 0.142 for 15 surviving atoms and 681 E-values Highest memory used = 1559 / 6129 0.0 seconds CPU time E-Fourier for 2008src0391 in P-1 Maximum = 463.06, minimum = -96.36 highest memory used = 8792 / 9119 0.0 seconds CPU time Peak list optimization RE = 0.166 for 18 surviving atoms and 681 E-values Highest memory used = 1607 / 6129 0.0 seconds CPU time E-Fourier for 2008src0391 in P-1 Maximum = 455.33, minimum = -94.05 highest memory used = 8792 / 9119 0.0 seconds CPU time Molecule 1 scale 0.642 inches = 1.630 cm per Angstrom CL1 21 CL6 CL4 15 8 14 14 15 11 16 CL4 19 6 15 12 20 CL1 5 9CL2 17 8 CL6 4 1 22 13 7 10 CL3 CL6 18 9 *** 7 3 CL3 13 23 23 12 21 CL1 22 1 2 17 8 CL6 5 CL2 15 10 6 20 14 19 **4 11 CL4 19 CL6 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.3505 0.1009 -0.0006 1.000 4.79 0 CL5 1.980 0 12 1.859 40.0 0 21 1.113 50.3 78.7 19 9 2.561 121.7 85.5 157.8 23 12 3.213 108.2 97.5 149.0 48.2 25 14 2.592 100.3 76.7 82.8 78.5 126.6 27 15 2.722 113.2 76.5 112.8 47.5 95.7 31.0 36 23 2.784 99.6 135.4 57.0 138.3 117.3 100.6 122.9 CL2 0. 0.0968 -0.4924 -0.2798 1.000 2.30 0 CL3 2.752 0 CL4 1.992 126.4 0 CL5 2.742 60.7 126.0 0 1 1.576 29.2 106.0 89.3 0 2 3.116 30.5 132.7 30.2 59.3 0 4 1.622 90.4 103.1 30.8 117.5 60.2 0 5 1.619 119.1 102.5 119.2 112.2 124.8 113.6 0 6 2.744 143.1 88.3 111.9 140.6 133.1 93.5 28.6 0 9 2.062 87.3 79.5 46.5 104.6 64.3 31.9 140.6 114.1 0 13 2.270 50.8 172.0 46.1 74.1 40.3 70.3 84.6 96.5 92.6 0 16 2.212 152.8 34.7 110.8 140.5 135.7 80.6 87.9 63.6 71.5 143.8 0 17 1.145 65.1 100.4 122.6 42.1 94.3 153.3 73.1 99.9 145.9 85.2 126.1 0 18 2.692 88.0 115.5 27.8 117.0 57.7 14.3 102.7 87.0 45.8 58.5 89.0 0 22 1.145 82.4 148.3 77.2 94.3 78.6 88.1 46.5 61.2 119.0 38.3 122.6 5 CL3 2.866 88.1 125.6 106.9 84.6 99.1 119.0 31.0 58.2 150.4 62.4 118.7 13 1 3.220 62.8 152.9 81.1 70.1 69.8 102.2 57.9 80.5 127.6 35.0 144.1 24 13 2.744 59.1 112.6 112.6 41.6 86.1 142.4 70.7 99.0 145.4 73.1 136.6 33 20 2.483 127.3 87.8 134.0 112.4 139.4 122.8 15.6 30.0 142.9 99.6 78.2 CL3 0. 0.2555 -0.2856 -0.4516 1.000 2.38 0 CL2 2.752 0 CL5 2.776 59.5 0 1 1.578 29.2 88.1 0 2 1.585 87.5 28.1 115.8 0 3 1.606 127.9 121.4 109.9 104.9 0 4 3.205 30.4 29.6 58.5 57.4 126.6 0 7 2.660 128.6 147.3 101.6 128.9 26.0 143.7 0 10 1.825 91.6 116.4 72.1 119.0 38.0 102.1 41.8 0 12 2.531 80.9 28.3 105.5 19.9 94.1 51.2 120.1 100.3 0 13 2.197 53.2 45.9 76.4 62.1 166.8 45.9 166.7 144.5 72.8 0 17 2.497 24.6 82.9 15.2 110.8 124.6 54.7 113.3 87.2 105.5 62.7 0 19 2.953 117.8 63.7 145.6 40.4 101.8 92.1 112.7 136.6 58.3 70.0 132.6 0 20 1.923 146.2 111.4 144.7 88.8 85.4 136.4 78.1 119.2 104.8 95.9 134.8 0 22 2.837 23.6 58.1 43.7 84.0 151.2 37.1 143.9 113.7 85.4 32.7 30.7 4 CL2 2.866 91.9 108.6 87.9 111.6 126.6 105.9 102.9 129.3 130.2 64.1 76.2 13 1 3.137 65.9 82.1 72.7 94.5 156.0 75.9 130.5 139.3 108.4 36.2 58.0 14 5 1.698 121.3 122.7 112.8 110.8 101.4 131.8 82.5 120.8 130.2 86.3 103.7 15 6 2.729 147.0 139.7 126.0 115.6 71.0 161.3 54.9 96.3 128.5 115.5 123.8 17 8 3.145 136.1 164.4 107.3 136.4 51.7 165.4 28.7 67.9 139.0 138.9 112.6 24 13 2.709 60.3 112.7 42.7 136.5 117.8 88.7 94.6 92.2 139.6 74.9 36.5 30 17 2.366 80.6 85.8 87.6 91.2 146.9 86.4 125.3 148.5 108.4 42.0 73.1 35 22 1.981 88.3 120.8 76.7 128.5 117.5 109.8 91.9 112.3 145.9 74.9 67.9 CL4 0. 0.2225 -0.5929 -0.1500 1.000 2.52 0 CL2 1.992 0 11 2.047 81.5 0 14 1.883 140.8 94.2 0 15 1.950 104.9 170.8 84.9 0 16 1.269 82.2 105.4 135.6 69.5 26 14 2.841 123.5 151.2 57.7 27.3 93.0 33 20 3.122 52.6 42.6 136.7 137.1 71.2 163.9 34 21 3.196 147.9 69.1 57.2 103.0 93.1 88.3 95.7 CL5 0. 0.1741 -0.1265 -0.1949 1.000 3.52 0 CL1 1.980 0 CL2 2.742 132.4 0 CL3 2.776 129.4 59.8 0 CL6 2.030 101.3 113.5 117.3 0 1 3.146 135.9 30.1 30.1 122.7 0 2 1.566 110.6 88.2 28.4 109.0 58.3 0 4 1.584 107.7 31.6 90.4 108.6 60.3 118.2 0 9 1.996 83.9 48.5 88.0 137.6 64.0 108.2 33.2 0 12 1.318 65.0 110.4 65.5 128.6 85.8 47.0 122.8 92.1 0 13 2.011 173.1 54.5 51.7 73.8 49.2 67.4 78.7 103.0 114.0 0 18 1.309 89.8 74.0 132.3 69.7 103.9 159.1 47.4 68.2 150.1 92.9 0 19 3.025 103.9 115.7 61.0 74.5 89.5 37.6 146.7 145.7 63.0 70.3 143.5 0 21 1.532 34.0 150.2 148.5 67.3 169.9 120.4 118.6 109.2 87.1 140.7 79.1 0 22 2.727 152.5 24.2 62.1 90.7 39.3 88.1 44.8 70.9 124.9 34.0 71.1 0 23 2.229 89.1 103.2 140.5 32.1 127.5 140.9 84.5 107.2 146.1 89.0 39.3 CL6 0. -0.0685 -0.1024 -0.2417 1.000 3.30 0 CL5 2.030 0 18 1.998 37.9 0 19 3.160 67.3 104.9 0 21 2.018 44.5 53.8 81.1 0 23 1.194 83.1 47.1 149.1 71.4 20 10 3.201 147.0 123.0 116.1 161.2 93.3 21 11 2.543 99.9 134.6 42.3 85.5 143.9 102.0 31 19 3.081 116.1 150.6 50.0 123.2 160.6 69.5 40.0 36 23 3.178 86.8 69.6 122.2 48.2 44.2 113.1 99.8 133.7 1 173. 0.1988 -0.4648 -0.4063 1.000 2.04 0 CL2 1.576 0 CL3 1.578 121.6 0 CL5 3.146 60.6 61.9 0 10 2.013 137.1 59.6 97.2 0 17 1.058 46.6 141.9 100.4 157.7 0 22 2.016 34.5 103.6 59.1 156.2 43.7 24 13 1.883 104.7 102.7 128.6 117.1 60.4 81.4 2 159. 0.2550 -0.1141 -0.3337 1.000 3.17 0 CL2 3.116 0 CL3 1.585 61.9 0 CL5 1.566 61.6 123.5 0 12 1.172 95.4 132.7 55.3 0 13 2.019 46.7 74.0 66.9 121.7 0 19 2.025 142.8 109.2 114.2 112.2 96.5 3 157. 0.4732 -0.2019 -0.4546 1.000 2.71 0 CL3 1.606 0 7 1.405 124.0 0 10 1.135 81.5 88.2 4 157. 0.1277 -0.3051 -0.1489 1.000 3.19 0 CL2 1.622 0 CL3 3.205 59.2 0 CL5 1.584 117.6 60.0 0 9 1.097 96.8 88.5 94.4 0 18 1.190 146.1 110.1 54.1 115.8 0 22 1.953 35.9 61.2 100.4 131.4 110.3 5 142. -0.1270 -0.6615 -0.3588 1.000 1.50 0 CL2 1.619 0 6 1.532 121.1 0 17 1.690 40.4 155.8 0 22 1.174 45.0 125.4 57.4 5 CL3 1.698 119.5 115.2 88.6 85.1 33 20 1.020 139.2 61.6 119.2 170.8 86.3 6 124. -0.2494 -0.7230 -0.2563 1.000 1.59 0 CL2 2.744 0 5 1.532 30.4 0 8 1.546 114.7 111.8 33 20 1.378 64.4 40.6 129.1 7 105. 0.5250 -0.2837 -0.5763 1.000 2.16 0 CL3 2.660 0 3 1.405 30.0 0 10 1.779 43.1 39.6 17 8 1.515 93.7 117.2 129.8 8 92. -0.3907 -0.6443 -0.2555 1.000 1.71 0 6 1.546 16 7 1.515 108.6 28 15 1.801 95.8 144.7 9 89. 0.2795 -0.2524 -0.0798 1.000 3.62 0 CL2 2.062 0 CL5 1.996 85.0 0 4 1.097 51.3 52.3 0 18 1.938 84.5 38.8 33.6 10 66. 0.4692 -0.3136 -0.4060 1.000 2.58 0 CL3 1.825 0 1 2.013 48.2 0 3 1.135 60.5 108.5 0 7 1.779 95.1 124.3 52.2 11 65. 0.0431 -0.8366 -0.3441 1.000 1.21 0 CL4 2.047 32 19 1.989 160.5 12 64. 0.3454 -0.0180 -0.2001 1.000 3.88 0 CL1 1.859 0 CL3 2.531 158.3 0 CL5 1.318 75.0 86.2 0 2 1.172 148.7 27.4 77.7 0 21 1.970 33.6 134.7 51.0 115.3 13 60. -0.0136 -0.3373 -0.4025 1.000 2.25 0 CL2 2.270 0 CL3 2.197 76.0 0 CL5 2.011 79.4 82.4 0 2 2.019 93.0 43.9 45.7 0 22 1.545 27.3 97.1 99.3 120.3 13 1 1.883 101.3 100.2 177.4 136.6 80.5 30 17 1.643 115.3 74.5 147.9 103.0 105.4 34.0 14 59. 0.4321 -0.6397 -0.1188 1.000 2.63 0 CL4 1.883 29 15 1.424 160.8 15 59. 0.3794 -0.3855 0.0546 1.000 3.76 0 CL4 1.950 0 16 1.919 38.3 18 8 1.801 134.7 104.7 26 14 1.424 113.7 142.7 80.4 16 55. 0.1154 -0.5743 -0.0718 1.000 2.75 0 CL2 2.212 0 CL4 1.269 63.2 0 15 1.919 98.1 72.2 17 55. 0.0782 -0.5800 -0.4038 1.000 1.69 0 CL2 1.145 0 CL3 2.497 90.3 0 1 1.058 91.3 23.0 0 5 1.690 66.5 130.2 148.8 0 22 1.449 50.7 87.7 106.0 43.1 24 13 1.643 159.3 78.8 85.5 107.4 110.7 18 55. 0.0667 -0.2001 -0.1156 1.000 3.52 0 CL2 2.692 0 CL5 1.309 78.2 0 CL6 1.998 116.7 72.4 0 4 1.190 19.6 78.5 133.5 0 9 1.938 49.7 73.0 144.9 30.6 0 21 1.817 132.5 55.9 63.6 124.7 100.5 0 23 1.472 137.7 106.4 36.4 156.8 172.6 73.6 19 55. 0.1774 0.0247 -0.4573 1.000 3.09 0 CL3 2.953 0 CL5 3.025 55.3 0 CL6 3.160 84.7 38.2 0 2 2.025 30.5 28.2 64.9 22 11 1.989 85.7 111.3 92.9 108.8 20 54. 0.2058 -0.1981 -0.6184 1.000 2.06 0 CL3 1.923 14 5 1.020 61.8 15 6 1.378 110.4 77.8 21 54. 0.1990 0.0507 -0.0748 1.000 4.35 0 CL1 1.113 0 CL5 1.532 95.6 0 CL6 2.018 163.8 68.2 0 12 1.970 67.7 41.9 99.0 0 18 1.817 105.5 45.0 62.6 84.1 0 23 1.990 143.4 77.3 34.7 118.5 45.2 22 54. -0.0433 -0.5071 -0.3546 1.000 1.95 0 CL2 1.145 0 CL3 2.837 74.1 0 CL5 2.727 78.6 59.8 0 1 2.016 51.2 32.7 81.6 0 4 1.953 56.1 81.7 34.8 87.0 0 5 1.174 88.6 140.1 151.9 109.7 118.1 0 13 1.545 114.3 50.2 46.7 82.9 81.4 156.4 0 17 1.449 50.8 61.6 109.8 30.3 103.7 79.5 110.1 5 CL3 1.981 131.1 107.1 145.7 103.4 169.5 58.7 99.7 85.8 23 52. -0.0778 -0.1370 -0.1257 1.000 3.56 0 CL5 2.229 0 CL6 1.194 64.7 0 18 1.472 34.3 96.5 0 21 1.990 42.1 73.9 61.2 Atom Code x y z Height Symmetry transformation CL1 1 0.3505 -0.8991 -0.0006 2.29 0.0000+X -1.0000+Y 0.0000+Z CL1 2 0.6495 -0.1009 0.0006 4.47 1.0000-X 0.0000-Y 0.0000-Z CL1 3 -0.3505 -0.1009 0.0006 3.88 0.0000-X 0.0000-Y 0.0000-Z CL2 4 -0.0968 -0.5076 -0.7202 0.79 0.0000-X -1.0000-Y -1.0000-Z CL3 5 -0.2555 -0.7144 -0.5484 0.71 0.0000-X -1.0000-Y -1.0000-Z CL4 6 0.2225 0.4071 -0.1500 5.02 0.0000+X 1.0000+Y 0.0000+Z CL4 7 0.7775 -0.4071 0.1500 4.24 1.0000-X -1.0000-Y 0.0000-Z CL4 8 -0.2225 -0.4071 -0.8500 0.57 0.0000-X -1.0000-Y -1.0000-Z CL6 9 0.9315 -0.1024 -0.2417 3.88 1.0000+X 0.0000+Y 0.0000+Z CL6 10 -0.0685 -1.1024 -0.2417 0.80 0.0000+X -1.0000+Y 0.0000+Z CL6 11 0.0685 0.1024 -0.7583 2.29 0.0000-X 0.0000-Y -1.0000-Z CL6 12 0.0685 0.1024 0.2417 5.38 0.0000-X 0.0000-Y 0.0000-Z 1 13 -0.1988 -0.5352 -0.5937 1.05 0.0000-X -1.0000-Y -1.0000-Z 5 14 0.1270 -0.3385 -0.6412 1.59 0.0000-X -1.0000-Y -1.0000-Z 6 15 0.2494 -0.2770 -0.7437 1.50 0.0000-X -1.0000-Y -1.0000-Z 7 16 -0.5250 -0.7163 -0.4237 0.93 0.0000-X -1.0000-Y -1.0000-Z 8 17 0.3907 -0.3557 -0.7445 1.38 0.0000-X -1.0000-Y -1.0000-Z 8 18 0.3907 -0.3557 0.2555 4.47 0.0000-X -1.0000-Y 0.0000-Z 9 19 0.7205 0.2524 0.0798 5.64 1.0000-X 0.0000-Y 0.0000-Z 10 20 -0.5308 -0.3136 -0.4060 1.99 -1.0000+X 0.0000+Y 0.0000+Z 11 21 0.0431 0.1634 -0.3441 3.71 0.0000+X 1.0000+Y 0.0000+Z 11 22 -0.0431 -0.1634 -0.6559 1.88 0.0000-X -1.0000-Y -1.0000-Z 12 23 0.6546 0.0180 0.2001 5.38 1.0000-X 0.0000-Y 0.0000-Z 13 24 0.0136 -0.6627 -0.5975 0.85 0.0000-X -1.0000-Y -1.0000-Z 14 25 0.4321 0.3603 -0.1188 5.12 0.0000+X 1.0000+Y 0.0000+Z 14 26 0.5679 -0.3603 0.1188 4.14 1.0000-X -1.0000-Y 0.0000-Z 15 27 0.6206 0.3855 -0.0546 5.49 1.0000-X 0.0000-Y 0.0000-Z 15 28 -0.3794 -0.6145 -0.0546 2.41 0.0000-X -1.0000-Y 0.0000-Z 15 29 0.6206 -0.6145 -0.0546 3.00 1.0000-X -1.0000-Y 0.0000-Z 17 30 -0.0782 -0.4200 -0.5962 1.40 0.0000-X -1.0000-Y -1.0000-Z 19 31 -0.1774 -0.0247 -0.5427 2.50 0.0000-X 0.0000-Y -1.0000-Z 19 32 -0.1774 -1.0247 -0.5427 0.00 0.0000-X -1.0000-Y -1.0000-Z 20 33 -0.2058 -0.8019 -0.3816 1.04 0.0000-X -1.0000-Y -1.0000-Z 21 34 0.1990 -0.9493 -0.0748 1.85 0.0000+X -1.0000+Y 0.0000+Z 22 35 0.0433 -0.4929 -0.6454 1.14 0.0000-X -1.0000-Y -1.0000-Z 23 36 0.0778 0.1370 0.1257 5.11 0.0000-X 0.0000-Y 0.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0391 finished at 13:36:26 Total CPU time: 3.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++