+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2006src1540 started at 16:49:56 on 11 Jan 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2006src1540 in P2(1)/c CELL 0.71073 14.2194 10.2937 20.6731 90.000 95.272 90.000 ZERR 4.00 0.0003 0.0002 0.0005 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B N O UNIT 124 120 12 4 16 V = 3013.13 At vol = 19.3 F(000) = 1080.0 mu = 0.07 mm-1 Max single Patterson vector = 10.5 cell wt = 2051.96 rho = 1.131 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 -4.00 0.00 1.00 6.19 0.27 Observed but should be systematically absent 4.00 0.00 -1.00 4.94 1.18 Observed but should be systematically absent 4.00 0.00 -1.00 6.92 0.71 Observed but should be systematically absent 4.00 0.00 -1.00 5.82 0.29 Observed but should be systematically absent -4.00 0.00 1.00 5.51 1.22 Observed but should be systematically absent 3.00 0.00 -1.00 1.17 0.24 Observed but should be systematically absent -3.00 0.00 1.00 1.09 0.24 Observed but should be systematically absent 2.00 0.00 -1.00 2.84 0.50 Observed but should be systematically absent 2.00 0.00 -1.00 2.34 0.24 Observed but should be systematically absent -2.00 0.00 1.00 2.21 0.17 Observed but should be systematically absent -3.00 0.00 -1.00 5.09 0.85 Observed but should be systematically absent 3.00 0.00 1.00 4.45 0.61 Observed but should be systematically absent -3.00 0.00 -1.00 4.43 0.32 Observed but should be systematically absent 3.00 0.00 1.00 5.15 0.64 Observed but should be systematically absent -4.00 0.00 -1.00 1.57 0.27 Observed but should be systematically absent 4.00 0.00 1.00 1.39 0.28 Observed but should be systematically absent 5.00 0.00 -3.00 2.10 0.41 Observed but should be systematically absent 2.00 0.00 -3.00 3.24 0.72 Observed but should be systematically absent 2.00 0.00 -3.00 2.83 0.17 Observed but should be systematically absent -2.00 0.00 3.00 2.36 0.51 Observed but should be systematically absent -2.00 0.00 3.00 3.64 0.67 Observed but should be systematically absent -2.00 0.00 3.00 2.78 0.43 Observed but should be systematically absent 0.00 0.00 -3.00 3.47 0.56 Observed but should be systematically absent 0.00 0.00 -3.00 3.75 0.36 Observed but should be systematically absent 0.00 0.00 3.00 2.97 0.63 Observed but should be systematically absent 0.00 0.00 3.00 3.58 0.25 Observed but should be systematically absent 1.00 0.00 3.00 6.13 0.61 Observed but should be systematically absent -1.00 0.00 -3.00 6.60 0.41 Observed but should be systematically absent 1.00 0.00 3.00 6.10 0.40 Observed but should be systematically absent -1.00 0.00 -3.00 7.01 0.69 Observed but should be systematically absent -1.00 0.00 -3.00 6.87 0.46 Observed but should be systematically absent 1.00 0.00 3.00 6.59 0.36 Observed but should be systematically absent 4.00 0.00 5.00 2.79 0.68 Observed but should be systematically absent 7.00 0.00 7.00 9.56 2.14 Observed but should be systematically absent -5.00 0.00 15.00 1.95 0.44 Observed but should be systematically absent 31275 Reflections read, of which 1074 rejected Maximum h, k, l and 2-Theta = 18. 13. 26. 55.10 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 3 2 51.68 1.60 13.39 -11 1 6 2.96 1.90 11.26 6905 Unique reflections, of which 5926 observed R(int) = 0.0431 R(sigma) = 0.0393 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) 13. 42. 129. 193. 238. 292. 206. 268. 377. 504. 682. 1004. 1411. N(measured) 13. 43. 130. 195. 244. 298. 216. 282. 396. 547. 778. 1175. 1820. N(theory) 23. 45. 130. 195. 244. 298. 216. 282. 396. 547. 778. 1175. 1826. 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 = 14117 / 34525 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1882 1606 1362 1162 974 807 667 557 476 394 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.045 1.014 1.106 0.974 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2006src1540 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 14 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 222 mtpr 40 mnqr 10 TREF np 256. nE 384 kapscal 0.900 ntan 2 wn -0.802 FMAP code 8 PLAN npeaks -57 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 222 Reflections and 1405. unique TPR for phase annealing 384 Phases refined using 6257. unique TPR 560 Reflections and 12549. unique TPR for R(alpha) 0.1 seconds CPU time 8057 Unique negative quartets found, 2320 used for phase refinement 0.3 seconds CPU time Highest memory used to derive phase relations = 9580 / 39240 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -12 2 4 3.542 0.45 0 2 2 2.847 -10 0 6 2.887 0.88 8 4 8 3.089 0.47 2 4 6 2.709 0.66 0 2 4 2.599 -4 0 16 2.511 0.64 2 8 4 3.178 0.45 8 2 12 2.761 0.48 -8 0 2 2.835 0.60 6 6 6 2.528 0.51 6 0 0 2.167 0.24 -2 2 18 2.953 0.44 0 4 2 2.131 0.47 4 0 4 2.119 0.56 8 0 10 2.133 0.59 -12 0 6 2.045 0.34 -4 2 12 2.296 0.47 -4 4 14 2.347 0.53 2 4 8 2.254 0.56 2 0 6 1.798 0.84 -4 6 12 2.103 0.49 8 2 10 2.147 0.55 4 6 10 2.244 0.48 0 4 14 2.184 0.47 8 0 12 1.854 0.27 6 0 2 1.820 0.60 -4 2 10 1.819 0.70 0 2 20 2.508 0.47 -6 4 14 2.211 0.58 -2 8 2 1.919 0.46 4 4 2 1.768 0.48 -2 0 12 1.986 0.57 0 6 4 1.940 0.50 6 8 8 2.054 0.54 -2 2 8 2.042 0.48 0 4 18 2.210 0.49 6 4 12 2.322 0.51 8 2 0 1.718 0.54 0 6 6 1.787 0.48 8 4 6 1.704 0.48 -2 10 4 1.688 0.48 0 4 12 1.976 0.48 0 4 6 1.639 0.75 8 0 2 1.635 0.84 -10 6 4 2.165 0.48 -2 2 16 1.601 0.49 -4 4 16 1.784 0.61 12 4 6 2.091 0.49 -4 4 2 1.448 0.59 -12 2 10 1.653 0.47 10 4 4 1.747 0.50 -12 4 4 1.547 0.47 -6 8 10 1.938 0.53 -6 0 12 1.536 0.56 6 8 2 1.839 0.48 0 6 8 1.644 0.47 Expected value of Sigma-1 = 0.386 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 2 3 3.039 random phase 1 5 3 3.904 random phase -4 1 8 3.636 random phase 0 2 2 2.847 random phase -10 0 6 2.887 0 sigma-1 = 0.878 7 2 1 2.989 random phase 1 1 3 2.456 random phase 0 2 4 2.599 random phase 2 3 9 2.979 random phase 4 5 1 2.702 random phase -3 5 1 2.661 random phase -2 1 5 2.645 random phase -8 0 2 2.835 random phase -4 1 7 2.622 random phase 2 0 6 1.798 0 sigma-1 = 0.841 3 1 0 1.853 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 422 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 14596 / 107383 0.1 seconds CPU time STRUCTURE SOLUTION for 2006src1540 in P2(1)/c Phase annealing cycle: 1 Beta = 0.10455 Ralpha 0.696 0.331 0.851 0.713 0.450 0.639 0.633 0.406 0.739 0.791 0.486 0.996 0.842 0.463 0.591 0.755 0.267 0.409 0.199 0.631 Nqual -0.240 0.154-0.037 0.113 0.231-0.246 0.054 0.050 0.306-0.090-0.013-0.200 0.163 0.063 0.374-0.244 0.047 0.202-0.196-0.158 Mabs 0.563 0.688 0.525 0.556 0.632 0.573 0.577 0.661 0.546 0.536 0.624 0.499 0.524 0.625 0.586 0.546 0.745 0.658 0.785 0.575 Phase annealing cycle: 2 Beta = 0.11617 Ralpha 0.562 0.253 0.831 0.601 0.366 0.574 0.529 0.315 0.578 0.701 0.306 0.805 0.816 0.289 0.509 0.733 0.260 0.340 0.166 0.564 Nqual -0.235-0.023-0.297-0.165 0.190-0.421-0.054-0.052-0.135-0.169-0.112-0.418-0.040-0.159 0.100-0.242 0.113-0.395-0.408-0.096 Mabs 0.596 0.749 0.529 0.586 0.682 0.592 0.614 0.710 0.589 0.556 0.708 0.536 0.530 0.715 0.611 0.553 0.757 0.692 0.829 0.593 Phase annealing cycle: 3 Beta = 0.12907 Ralpha 0.558 0.176 0.747 0.512 0.331 0.552 0.474 0.282 0.426 0.660 0.287 0.694 0.766 0.312 0.528 0.685 0.193 0.267 0.168 0.577 Nqual -0.280-0.251-0.224-0.428 0.097-0.383-0.126 0.049-0.166-0.195-0.124-0.506-0.331-0.183-0.162-0.299-0.152-0.218-0.461-0.100 Mabs 0.603 0.824 0.545 0.612 0.697 0.602 0.630 0.736 0.645 0.565 0.728 0.560 0.543 0.712 0.606 0.567 0.810 0.740 0.826 0.594 Phase annealing cycle: 4 Beta = 0.14341 Ralpha 0.482 0.158 0.611 0.461 0.323 0.522 0.358 0.239 0.422 0.602 0.263 0.653 0.669 0.282 0.493 0.535 0.144 0.227 0.161 0.496 Nqual -0.418-0.417-0.465-0.477 0.214-0.451-0.166-0.102-0.137-0.289 0.016-0.364-0.167-0.190-0.084-0.382-0.443-0.202-0.461-0.072 Mabs 0.630 0.846 0.582 0.629 0.711 0.611 0.679 0.770 0.647 0.583 0.742 0.568 0.566 0.728 0.617 0.616 0.868 0.775 0.834 0.624 Phase annealing cycle: 5 Beta = 0.15935 Ralpha 0.357 0.121 0.549 0.429 0.282 0.547 0.410 0.242 0.461 0.610 0.246 0.652 0.552 0.283 0.496 0.405 0.111 0.183 0.173 0.463 Nqual -0.326-0.512-0.364-0.529 0.011-0.538-0.063 0.001-0.109-0.330 0.105-0.439-0.078-0.340-0.149-0.412-0.583-0.295-0.497-0.099 Mabs 0.686 0.896 0.602 0.644 0.735 0.605 0.659 0.766 0.639 0.581 0.758 0.569 0.596 0.730 0.619 0.665 0.914 0.801 0.828 0.636 Phase annealing cycle: 6 Beta = 0.17705 Ralpha 0.272 0.102 0.442 0.404 0.216 0.592 0.388 0.233 0.397 0.612 0.240 0.627 0.434 0.281 0.514 0.357 0.100 0.184 0.167 0.466 Nqual -0.271-0.574-0.487-0.562 0.156-0.578-0.121 0.020-0.407-0.363 0.025-0.427 0.020-0.335-0.281-0.530-0.571-0.281-0.524-0.140 Mabs 0.735 0.926 0.641 0.655 0.781 0.592 0.670 0.772 0.662 0.581 0.766 0.574 0.641 0.734 0.614 0.689 0.926 0.803 0.829 0.636 Phase annealing cycle: 7 Beta = 0.19673 Ralpha 0.258 0.099 0.425 0.407 0.231 0.565 0.364 0.238 0.286 0.566 0.230 0.624 0.391 0.273 0.463 0.281 0.099 0.166 0.167 0.449 Nqual -0.237-0.549-0.466-0.507-0.204-0.580-0.237-0.078-0.513-0.419 0.030-0.455-0.125-0.412-0.317-0.482-0.549-0.159-0.526-0.108 Mabs 0.745 0.931 0.650 0.656 0.764 0.600 0.678 0.771 0.731 0.593 0.769 0.576 0.666 0.734 0.626 0.735 0.931 0.827 0.828 0.637 Phase annealing cycle: 8 Beta = 0.21859 Ralpha 0.253 0.100 0.402 0.391 0.217 0.582 0.381 0.235 0.239 0.536 0.210 0.665 0.332 0.268 0.431 0.256 0.100 0.156 0.167 0.453 Nqual -0.248-0.549-0.445-0.538-0.405-0.612-0.307-0.056-0.535-0.351-0.004-0.560-0.224-0.465-0.363-0.516-0.549-0.158-0.506-0.133 Mabs 0.751 0.932 0.662 0.657 0.774 0.593 0.671 0.774 0.766 0.600 0.787 0.565 0.692 0.736 0.643 0.755 0.932 0.834 0.829 0.636 Phase annealing cycle: 9 Beta = 0.24287 Ralpha 0.240 0.101 0.347 0.376 0.206 0.543 0.360 0.238 0.202 0.536 0.209 0.616 0.314 0.261 0.414 0.243 0.102 0.162 0.165 0.438 Nqual -0.300-0.583-0.438-0.577-0.378-0.580-0.410-0.057-0.645-0.325-0.134-0.537-0.146-0.474-0.316-0.479-0.583-0.073-0.529-0.211 Mabs 0.757 0.925 0.686 0.665 0.787 0.606 0.675 0.770 0.821 0.601 0.785 0.578 0.703 0.743 0.648 0.763 0.926 0.828 0.828 0.644 Phase annealing cycle: 10 Beta = 0.26986 Ralpha 0.243 0.099 0.360 0.398 0.174 0.552 0.357 0.230 0.130 0.539 0.206 0.585 0.303 0.256 0.416 0.257 0.101 0.162 0.168 0.403 Nqual -0.266-0.549-0.500-0.560-0.300-0.510-0.403-0.064-0.648-0.379-0.233-0.484-0.147-0.368-0.285-0.455-0.583-0.094-0.539-0.193 Mabs 0.758 0.931 0.683 0.658 0.808 0.604 0.678 0.770 0.890 0.602 0.788 0.586 0.708 0.748 0.649 0.761 0.925 0.831 0.829 0.656 Phase refinement cycle: 1 Ralpha 2.160 1.035 2.916 3.154 1.484 3.718 3.181 1.745 1.084 4.200 1.741 4.434 2.671 1.912 3.408 1.889 1.035 1.473 1.565 3.412 Nqual -0.234-0.371-0.398-0.332-0.234-0.380-0.255 0.097-0.409-0.276-0.061-0.305 0.076-0.072-0.278-0.122-0.371-0.009-0.379-0.221 Mabs 0.387 0.495 0.344 0.338 0.441 0.315 0.334 0.416 0.488 0.302 0.416 0.299 0.356 0.404 0.328 0.405 0.495 0.441 0.432 0.329 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.573 -0.428 0.251 0.594 0.713 +-++- ----- +--+- +-+-+ ++-+- --+-- ----- -+++- ++-+- ++--+ ++-+- -- 810089. 0.244 -0.298 0.251 0.767 0.498 +-+-- -++++ --++- ---++ --+-+ -+++- --+-+ ----+ ++--+ -+++- ---+- ++ 1953293. 0.942 -0.551 -0.145 0.505 1.005 ++-+- ++-+- ---+- ++++- ++++- +-+-+ ++-++ +-+-+ ++--- +-+-+ -++-+ -- 1377857. 0.847 -0.358 -0.223 0.525 1.043 ++++- ----+ ++--- -++++ -+-++ +---+ +++-- --+++ +++-+ --++- -+--- -+ 597829. 0.353 -0.265 0.264 0.681 0.641 -+++- --++- --+-+ +--+- +--+- -+-+- --++- +++-+ +---+ +--++ +-+++ -- 891993. 1.122 -0.538 0.411 0.478 1.191 -++-+ +-+++ +-+-- +-+++ ++-+- +-+++ -+-++ +-++- ----+ +-++- --+++ -- 265661. 0.945 -0.154 0.173 0.507 1.364 -+++- +-+++ -++-- +---- +--++ -++-+ +--+- -+-+- -+++- ----- --+++ -- 1328305. 0.418 0.236 0.228 0.666 1.496 -++-+ -++-+ ---+- --+++ -+-++ --+-- +--+- +--+- ++--+ ++-++ +-+-+ -+ 350069. 0.249 -0.251 0.249 0.763 0.552 +-+-- -++++ --++- ---++ --+-+ -+++- +-+-+ ----+ ++--+ -+++- ---+- +- 1750345. 1.244 -0.327 0.184 0.462 1.470 +-+-+ -++++ +--++ ---+- --+-+ -++-+ -+-+- +--+- -++-- +++-- ++-+- -- 363117. 0.474 -0.065 0.310 0.632 1.018 +-++- ++-+- -+++- --+++ +-++- -+--+ ++--+ ++-++ --+++ ++++- -+--+ +- 1815585. 1.263 -0.279 0.344 0.459 1.536 -++-- ++--+ ++-++ --++- ++-+- ++++- +--+- +++++ -+-++ -++-- ----+ +- 689317. 0.914 -0.083 0.273 0.510 1.430 --+-- +++-+ +---- -++-+ +++++ -+-+- --++- +---- +++-+ +++++ +-++- ++ 1349433. 0.447 0.048 0.692 0.643 1.170 -++++ -+--+ ----- ----- +-+-+ -++++ +++-+ +++++ +++++ --+-+ +++-- -+ 455709. 1.149 -0.426 0.260 0.473 1.290 -+++- +--++ --++- +---+ --++- +-+-+ +---- -+-++ ++-++ --+++ -+-+- ++ 181393. 0.479 -0.016 0.070 0.635 1.096 +-++- ----+ +--+- +-+-- -+-++ +-+-- +---- -+++- ++-++ +--+- ++-+- -+ 906965. 0.244 -0.298 0.251 0.767 0.498 +-+-- -++++ --++- ---++ --+-+ -+++- --+-+ ----+ ++--+ -+++- ---+- ++ 340521. 0.355 0.161 0.262 0.692 1.284 -++-- +++-- ++-+- --++- ++--- -++-+ -+++- --+-+ ---+- --+-- +++++ ++ 1702605. 0.397 -0.297 -0.176 0.666 0.652 +-++- +---+ ++-++ +-+-+ ++-++ +--++ +---- +-+-+ -++-- ---+- -+-++ -+ 124417. 1.090 -0.428 0.313 0.483 1.230 -+++- +-+++ --++- +---+ +---+ ---+- ++++- +---+ --+++ ----- ---++ -+ 622085. 0.565 0.137 0.227 0.603 1.447 +-+-- +++++ -++++ --+++ +-+-+ +-++- ++--- -+--+ ---++ +---+ ---+- +- 1013273. 1.110 -0.255 -0.603 0.481 1.409 ---++ +--+- ++--- -+-++ ---++ ++-+- ++-++ +--++ --+-- +-++- ++++- ++ 872061. 0.777 -0.324 -0.253 0.538 1.005 ++--- +-+-- +++++ -+-++ --+-+ +++-- ---++ +-+++ --+++ +---- ---+- +- 166001. 0.939 -0.362 0.345 0.508 1.132 +++++ +++++ +-++- --+++ -+++- +++-+ +++++ ++-++ -++++ +++-- ++-++ ++ 830005. 0.857 -0.154 0.008 0.521 1.277 ++--- +-+-+ --+-- ++--- +---+ ----- ---+- -++++ --+++ ++--- ----+ ++ 2052873. 1.136 -0.337 0.287 0.476 1.352 +-+-- +---+ ++--- +--+- +--++ +++++ +-+-+ +-+-+ +--++ -+-+- --+-- -- 1875757. 0.383 0.201 0.158 0.668 1.388 +-++- ----+ +--+- +-+-- ++-+- +-+-- +-+-- -+++- ++-+- ++--+ ++-+- -+ 990177. 1.358 -0.680 -0.061 0.449 1.373 +++-+ +-+-- -+-+- -+-+- +-++- ---+- --++- +++-- ++-+- ++--- +---- -- 756581. 0.730 0.043 0.300 0.549 1.444 +-+++ -++++ +-++- --+-+ -+-++ --+-- -+-+- +++-- ++-++ -+++- ++-++ -+ 1685753. 0.528 0.116 0.313 0.611 1.371 -++++ -+--- ----+ ----- +-+++ ++++- +---- +--++ -+-+- --++- +-+++ +- 40157. 0.391 0.229 -0.022 0.673 1.454 -+++- --+++ -++++ +---+ +-+-+ +---+ +-+++ --++- -++-- +-+++ ++++- -- 200785. 0.332 0.329 -0.094 0.714 1.611 ---+- -+--- ++++- ++-++ +-++- --+-- +-+-+ ---++ -+++- ++-+- ++++- -+ 303605. 0.531 0.252 0.444 0.612 1.642 -++++ -+--- ----- ----- +-+-+ -+++- +++-+ -++++ -++-+ -+--- +-+-+ +- 1041549. 1.318 -0.510 -0.160 0.452 1.404 ++++- --+-+ ++--- -+++- +++-- +-++- ----- +++-- -+--- -+--+ -+-++ -+ 1261365. 0.701 -0.229 0.217 0.556 1.028 +++++ ++-+- ++++- +++++ +++-- -++++ +--++ ---++ +---- +++-+ --+++ +- 15369. 0.730 -0.286 0.186 0.548 0.997 -+++- +-++- --+++ +--++ +-+++ ++++- -+-++ -++-+ +-++- -+--+ +--+- -- 1132181. 0.376 -0.245 -0.176 0.671 0.686 +-++- +---+ ++-++ +-+-+ ++-++ +--++ +---- +-+-+ --+-- ---+- -+-++ ++ 399017. 0.847 -0.458 0.094 0.524 0.965 +---- +---- +---+ +--+- +-++- -++-+ +--+- ++-+- +---- -++++ -+--- +- 252273. 0.748 -0.440 0.506 0.545 0.879 -++++ +--+- --+-- +--+- +---+ -+++- ++-++ ---+- --+++ ----+ +-++- ++ 76845. 0.816 -0.152 0.229 0.531 1.239 --+-- +++-+ ++-++ +++-+ ++++- --++- -++-- +-+-+ +++-+ -+++- ++++- ++ 170201. 1.197 -0.576 0.042 0.469 1.248 +++++ ----- ----+ -+++- +-+++ +++-- ----- ++--+ --+-- -+--+ ----+ +- 851005. 0.849 -0.380 0.168 0.524 1.027 -++-- --++- -++-- +-++- +--+- -+--+ -++-- +-+-- +-+-+ +-+-+ +++-- +- 1921689. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1890781. 0.445 -0.624 0.323 0.638 0.476 +-++- ----+ +--+- +-+-+ ++-++ +-+-- ----- ++-+- +++++ ++--+ +--+- -- 1904881. 0.887 -0.258 0.206 0.517 1.183 +-+++ ++-++ +++-+ --+-+ ++-+- -++-- +++++ -++-- +++-- ++++- ---++ ++ 1518025. 0.497 -0.308 0.144 0.615 0.740 -++-+ ---++ --+-- +-++- -+--+ -+--+ ++--+ --+++ -++-+ +--+- +++-- -- 1013441. 0.379 0.331 0.192 0.684 1.662 -++-+ ---+- +++-- +-++- ++--- ----- ----+ +-+++ +-+-+ ----+ +++-+ -- 854997. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1431645. 1.171 -0.525 0.087 0.471 1.248 +-+-- +-+-- ++--+ +--+- +-++- ++--+ ---++ -++++ -+--+ +--+- ----- +- 600553. 1.238 -0.531 -0.087 0.461 1.311 -+--- ++--+ ++-+- --++- -+-++ -++++ ++-++ -++++ -+-+- --+++ +++-+ -- 333761. 0.937 -0.422 0.214 0.508 1.081 +++-- +---- +--++ --+++ +---+ ++--- ++++- +-++- +++++ -+--- ++-+- ++ 1839241. 0.760 -0.349 0.221 0.542 0.965 -++-- ++--+ +--+- --+++ -+-++ -+--- +-+++ +--+- ++--+ +++++ --++- ++ 1612985. 0.581 0.162 0.348 0.593 1.510 -++-+ ---++ +++-- +-++- ++-+- ---+- -+--+ +-++- --+++ +---+ -++-+ -- 866769. 0.969 -0.362 -0.011 0.500 1.162 ++-+- ++-+- ---++ ++++- ++++- +-+-+ ++-+- ++-++ +--+- +-+++ -+--+ -+ 664841. 0.488 -0.099 -0.191 0.625 0.982 -++-- --++- ++--- +-++- ++--+ ++--- --+-+ +-+++ +-+-- ++--- +++-- +- 322597. 0.610 -0.338 0.350 0.586 0.825 -++-+ ---++ +-+-- +-+++ ++-+- +---+ -+--+ ---++ -+--+ +-+++ --++- -- 1773469. 0.574 -0.522 0.358 0.589 0.652 +-+-- -+-++ --+++ ---++ +-+++ ----+ +++-+ -++-- -+++- --+-+ +---+ +- 1391373. 0.819 -0.279 0.106 0.529 1.092 +-+-- +-+++ -++-- ---+- +-+-- --++- +--++ -++-- +++-+ ---+- ----- -+ 410665. 0.767 -0.432 0.278 0.541 0.905 -++-- +++-- ++-++ --++- -+--+ -++-+ +-+++ +--++ -+-++ +-+++ +-+-- +- 982577. 0.523 -0.502 0.135 0.610 0.613 ----+ --++- +--+- -++-+ +++-- --+-+ --+-- -++++ ++--+ +---+ +-+-+ -+ 718581. 1.130 -0.462 0.358 0.476 1.246 --+-+ ++--- ----- ++--+ +++-+ ----+ -++++ +++++ -+-+- +-+-- +---- -- 1206709. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 296533. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 2053325. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1335213. 1.274 -0.436 0.165 0.459 1.408 +++-+ +---- ---+- -+++- --+-- +-+-+ ++-++ --+-+ ++-++ -++-- -++++ -+ 634117. 0.727 -0.166 0.254 0.551 1.131 --+-- +++-- +---+ +++-- +++-- +++++ -+++- --+-- +-++- --++- +++-+ ++ 844345. 0.835 -0.439 -0.010 0.526 0.967 +++-- -+++- -++-+ ++--- +--+- -+-+- -+--- ++--+ --++- -+++- ++--+ ++ 603709. 1.165 -0.425 0.537 0.473 1.307 +-+-+ +---- ----- +--++ +-+-- --+-+ +++-+ --+-- -++-+ -+--+ -++-+ -- 2060581. 0.556 -0.329 0.281 0.595 0.780 +-+-- -+-+- -+++- ---++ +-+++ ----+ ++--+ +++-- ---++ -++-- +---+ +- 211797. 0.244 -0.298 0.251 0.767 0.498 +-+-- -++++ --++- ---++ --+-+ -+++- --+-+ ----+ ++--+ -+++- ---+- ++ 435857. 0.885 -0.145 0.509 0.517 1.316 -++-- +++-+ +---+ --+-- +++-- +++-- +-+++ ++++- ++-++ -+++- --+-+ ++ 412661. 0.391 -0.397 0.236 0.665 0.556 -++-- +++-+ ++-++ --++- ++-+- +++-- +-+++ ++-++ -+--+ --++- ----- +- 1000441. 0.678 -0.098 0.339 0.568 1.174 +++++ ----+ ----+ -+++- +-+-- +++++ --++- -+--+ ---+- +-+-+ -+-+- +- 1681421. 0.742 -0.342 0.490 0.547 0.954 -++++ -++-- +---- ----- +-++- ---++ -+--+ -+--- ---++ -++-- -++-- -- 1262745. 0.429 -0.406 -0.152 0.651 0.585 ---+- -+--+ ++++- ++-++ +-+-- --+-- ++--+ +--++ ----- ++++- +-+-- -+ 1466081. 0.940 -0.380 0.328 0.506 1.118 +-+-+ --+-- ---++ +--++ +-++- ----- --+-+ +++++ --++- --++- -+--- ++ 1308801. 0.364 -0.192 0.115 0.675 0.736 ---+- -+--- +-++- ++-++ +--++ +--++ --+-- ---+- +++++ --+++ -++-+ -+ 258413. 0.587 -0.100 0.347 0.593 1.080 +-+-- +-+-- ++--- +--+- +++-- -+--- -++-- --+-+ --+++ +++-+ -+--+ ++ 2058549. 0.735 -0.352 -0.009 0.547 0.937 +-+-+ +---+ -+--+ +--+- --+-- +-++- -+-+- ---+- ++-+- -+-++ +++-- -- 1705801. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1923401. 1.010 -0.432 0.059 0.495 1.147 --+-+ ---+- -+++- -++-- -++-+ -++-- +---+ ++++- ---++ ++-+- +++-+ -+ 1268097. 0.724 -0.264 0.290 0.552 1.013 --+-- -+--- +--++ --+-+ ++--- -+-+- ++++- --+++ +---+ +---- ++++- +- 228133. 0.394 -0.626 -0.168 0.655 0.425 ---+- -+--+ ++++- ++-++ +--++ -++-- ++--+ ++--- ----- +++-- +-+-- -+ 1931341. 0.602 -0.498 0.055 0.585 0.695 -+++- ---++ --+-- +--+- ----+ -+-++ ++-++ -++++ +++-+ +---- +++-- -- 1756857. 1.229 -0.270 -0.062 0.464 1.512 -++-+ -+-++ +++-+ +-++- -+-++ ---++ +-+++ -+--+ +++-- --++- ++++- -- 150409. 0.629 0.227 0.145 0.579 1.687 -++-+ +--++ +-+-- +-+++ -+-+- ---++ -+--+ +---- --++- +-+++ --+-- ++ 190493. 1.122 -0.461 -0.382 0.476 1.238 ++-+- --+-- +++-+ -+++- +++++ +--+- ----+ ++-++ -+--+ -+-+- -+-++ -+ 1730937. 0.945 -0.005 -0.115 0.506 1.580 ++-+- --+-- +-+-+ -+++- +++-- +---- -++-+ ++--- +-+++ +---- +--++ -+ 904305. 1.212 -0.493 0.448 0.467 1.307 +-+++ ++-++ +---+ --+-- --++- -++-+ -+++- +++-+ ++-++ ++-++ ++++- +- 1832437. 0.885 -0.327 0.149 0.516 1.110 -++-- -+--+ ++-++ ----- ++-+- -++-- +-+++ ----+ -+--- ----+ +-+-- +- 1330385. 0.700 -0.023 0.166 0.556 1.307 -++-- --++- --+-- +-++- +--++ --++- -+++- +-+-+ -+-+- ---+- +-+++ -+ 1253649. 1.271 -0.356 0.361 0.459 1.470 ++++- -+--- +++-+ ----- +--+- --+-- ++--+ +--++ +-+++ -++-+ +-+-+ -- 1796609. 0.665 -0.674 0.172 0.566 0.681 -++-+ ---++ +-+-- +-+++ -+-+- --++- -+--+ -+-+- --++- +--+- --+-+ -+ 760785. 1.127 -0.450 0.211 0.477 1.250 +-+++ ++-+- +-+-+ --+-- ++--+ ++-++ +--+- +---- --++- +-+++ ++-++ -- 1636105. 1.276 -0.555 0.164 0.458 1.337 -++-- --+++ +---- +-++- +++++ +-+-- -+--+ --++- --++- ++-+- --+-- -- 1617613. 0.497 -0.275 0.139 0.614 0.774 -++-+ ---++ --+-- +-++- -+--+ -+--+ ++--+ ---++ -++-+ +--+- +++-- -- 183361. 0.598 -0.446 0.173 0.584 0.725 -++++ +-++- ++++- +-+++ +---- -++-+ --+++ ----+ ----- +---+ +-+-+ ++ 767113. 0.992 -0.148 0.082 0.499 1.420 -++++ -+--- -+--- ----+ +-+++ +-+-+ ----- +---- ----- +++++ +-++- ++ 1709113. 0.482 -0.520 0.345 0.628 0.561 -++++ -+--- -+--- ----+ +-+++ ++++- -+--- ++--- +-+++ +++-- --+++ ++ 594537. 0.511 -0.654 0.203 0.614 0.533 -++-- ++--+ ++--- --++- ++--- +-+-- +++++ +-+++ -+--+ ++++- +-+-+ +- 743493. 0.719 -0.457 -0.021 0.553 0.838 -++-- --++- -++-- +-+++ +--+- -+--- -++-- +-+-- +---- +---+ +++++ +- 217881. 1.425 -0.584 0.458 0.440 1.472 --+++ -++-+ ---++ ++-++ +---+ ++-+- ++--+ --+-+ --+++ --+-+ ---+- +- 2069301. 1.197 -0.473 -0.102 0.466 1.306 -+++- +-+-+ ++-++ +---- ---+- +---- ----+ -++++ ----+ +-++- ++--+ -+ 156957. 0.733 -0.472 -0.135 0.548 0.842 +---- +-+-+ +++-+ -+-+- +-+-- -+-++ +--+- +++-+ -+--+ ---+- -+-++ +- 800217. 0.783 -0.524 0.306 0.537 0.860 --+-- +++-- ++-+- --+-+ +++-- -+-+- ++++- --+++ --+++ -+++- ++--- +- 305993. 0.975 -0.343 0.099 0.500 1.186 --+-+ --++- ++++- -++-+ +++-- --+-- +-+-+ ++-++ +-++- ++-++ ++--+ -+ 661937. 0.275 0.687 0.449 0.765 2.493 -++-- -+--- +--++ --+++ ++--- -++++ ++-++ -+++- +---+ ++--- +++++ +- 882437. 0.546 -0.283 0.281 0.598 0.815 +-+-- -+-+- -+++- ---++ +-+++ ----+ ++--+ +++-- ---++ -++-- +---+ +- 1529965. 0.393 -0.548 0.207 0.663 0.458 -++-- ++--+ ++--+ --++- ++++- +++-- +-++- +---+ -+--+ ++++- +-+-- ++ 872941. 0.378 -0.610 -0.097 0.671 0.415 +-++- ----+ ++-++ +-+-+ ++-++ +--++ +-+-- --+-+ -++-- ---++ -+-++ -+ 916945. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 772361. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 858777. 0.387 -0.462 0.126 0.667 0.503 -++-- +--++ +++-+ +-++- ++-++ -+-++ +--++ ++--+ -+--+ ---+- +-++- +- 2072985. 0.440 0.412 0.153 0.649 1.915 -++-+ ---+- +++-- +-++- ++--+ ----- +---+ +-+++ +++-+ ----+ +++-+ -- 2087245. 0.430 -0.694 -0.220 0.645 0.442 +-++- ----- ++-+- +-+-+ ++--+ +---- +++-- -+-++ --+-- ----- ---+- -- 1353721. 1.280 -0.718 0.090 0.457 1.287 +++-- +---- +--++ +-+-+ +--+- ----- +-+++ ++--+ -+--- --+-- -+-+- ++ 1124981. 1.049 -0.552 0.279 0.489 1.111 -++++ -+--+ -+--- ----- +-+-+ -++-+ +-+-- +++-+ -+--- +++++ +-++- -- 99581. 0.558 -0.284 0.556 0.596 0.827 -++-- ++--+ +--++ --+++ +++-- +++++ ++-++ -+--- +++++ +++-+ -++-+ ++ 422541. 0.572 -0.046 0.117 0.597 1.144 --+-- +++-+ ++--+ --+-- +++-+ -+-+- ++++- +---+ ++++- --++- +-+-+ ++ 1849477. 0.728 -0.292 0.332 0.549 0.989 -++-+ -+--+ -+--+ ----- +-+-- +-+-- +--+- +--++ ++--+ +++-+ --+++ -+ 1887409. 0.596 -0.226 0.190 0.587 0.928 -++-+ ---+- +++-- +-++- ++--+ ----+ +---+ +-+++ +-+-+ +---+ +++-+ -- 1097585. 0.514 -0.224 0.009 0.613 0.848 -++-- --++- -+--- +-++- -+-+- -+--+ -++-- --+-- --+-+ +---+ +++++ +- 733881. 0.717 -0.384 0.082 0.555 0.892 -++-+ ---++ +-+-- +-+++ -+-+- ---+- -+--+ ---+- --++- +--+- --+-+ -+ 923369. 0.243 -0.303 0.235 0.767 0.492 +-+-- -++++ --++- ---++ --+-+ -+++- +-+-+ ----+ ++--+ -+++- ---+- ++ 1335249. 0.484 -0.225 0.562 0.632 0.816 -++++ -+--+ ----- ----- +-+-+ -+-++ +++-+ +++++ -+-++ --++- +++-- ++ 1430601. 0.832 -0.673 0.371 0.527 0.849 -++-+ ---+- +-+-+ +-+++ ++--- --+++ +---+ -++-- ---+- +--++ +-+-- -+ 719253. 0.735 -0.093 0.424 0.550 1.237 --+++ -++-+ -+-++ ++-++ +---+ ++--+ -++-+ -++-- ++-++ --+-+ -++++ ++ 1923945. 0.058 -0.880 0.465 0.941 0.058* +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1340501. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 680165. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1756049. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 380585. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1336625. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 1498377. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 2087029. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ 2002345. 0.058 -0.880 0.465 0.941 0.058 +-+-- -+-+- --+++ ---++ +-++- -++-+ ++--+ +++++ +---+ -+++- -+--+ ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 17 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 1 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 3 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 2 0.360 - 0.380 0 0.380 - 0.400 2 0.400 - 0.420 2 0.420 - 0.440 2 0.440 - 0.460 3 0.460 - 0.480 4 0.480 - 0.500 10 0.500 - 0.520 1 0.520 - 0.540 2 0.540 - 0.560 4 0.560 - 0.580 2 0.580 - 0.600 1 0.600 - 9.999 200 256. Phase sets refined - best is code 1923945. with CFOM = 0.0576 1.1 seconds CPU time Tangent expanded to 1882 out of 1882 E greater than 1.200 Highest memory used = 7659 / 10453 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 1 32 GRID -1.724 -2 -1 1.724 2 1 E-Fourier for 2006src1540 in P2(1)/c Maximum = 178.44, minimum = -46.73 highest memory used = 9023 / 35491 0.1 seconds CPU time Peak list optimization RE = 0.160 for 44 surviving atoms and 1882 E-values Highest memory used = 1838 / 16938 0.1 seconds CPU time E-Fourier for 2006src1540 in P2(1)/c Maximum = 190.77, minimum = -49.41 highest memory used = 9023 / 35491 0.1 seconds CPU time Peak list optimization RE = 0.156 for 44 surviving atoms and 1882 E-values Highest memory used = 1838 / 16938 0.1 seconds CPU time E-Fourier for 2006src1540 in P2(1)/c Maximum = 194.46, minimum = -37.78 highest memory used = 9023 / 35491 0.1 seconds CPU time Molecule 1 scale 0.578 inches = 1.469 cm per Angstrom 35 18 24 25 26 5 51 21 56 32 2 27 36 4 52 13 12 43 29 40 37 41 44 30 38 57 49 50 20 28 8 46 55 14 10 47 11 9 5*5 16 6 39 19 7 1 3 33 23 31 54 17 45 22 28 55 42 34 48 Atom Peak x y z SOF Height Distances and Angles 1 194. 0.4478 0.5173 0.1158 1.000 2.56 0 33 1.432 0 39 1.443 113.4 2 184. -0.0971 0.1687 0.3493 1.000 1.61 0 21 1.385 0 32 1.433 113.3 3 165. 0.5763 0.3948 0.1805 1.000 2.95 0 7 1.360 0 22 1.337 119.2 0 39 1.656 116.7 123.8 4 161. 0.0387 0.2133 0.4325 1.000 2.80 0 13 1.322 0 29 1.337 119.8 0 32 1.693 120.4 119.8 0 52 1.971 147.5 29.5 91.1 0 56 1.070 46.5 122.2 98.7 127.1 5 143. -0.1408 0.2563 0.4599 1.000 2.70 0 25 1.359 0 26 1.395 116.6 0 32 1.670 118.0 125.1 6 136. 0.4333 0.2752 0.1121 1.000 1.57 0 15 1.393 0 31 1.428 118.1 0 39 1.631 124.1 117.6 7 133. 0.6070 0.2833 0.2108 1.000 2.84 0 3 1.360 0 17 1.435 119.6 0 45 1.941 98.8 30.8 8 133. 0.2571 0.4046 0.2710 1.000 2.85 0 10 1.394 0 20 1.361 120.6 0 46 1.125 51.5 156.0 0 49 1.950 159.1 77.7 116.1 9 132. 0.4053 0.4114 0.2240 1.000 2.90 0 10 1.368 0 11 1.391 119.0 0 39 1.689 117.4 123.3 0 53 1.978 144.5 27.1 97.9 10 130. 0.3094 0.3946 0.2174 1.000 2.52 0 8 1.394 0 9 1.368 120.7 0 46 1.120 51.8 152.6 11 130. 0.4493 0.4466 0.2844 1.000 3.62 0 9 1.391 0 14 1.386 120.0 0 53 0.973 112.4 125.1 0 55 2.005 103.5 57.2 96.8 12 129. -0.0562 0.4058 0.3706 1.000 2.80 0 27 1.397 0 32 1.641 121.4 0 44 1.372 117.2 120.9 13 128. 0.0688 0.0933 0.4246 1.000 2.36 0 4 1.322 0 36 1.478 121.6 0 40 1.440 119.8 118.6 0 56 0.973 52.9 100.1 118.8 14 128. 0.3964 0.4620 0.3369 1.000 3.96 0 11 1.386 0 20 1.390 120.5 0 55 1.711 80.0 91.5 15 127. 0.3937 0.1632 0.1359 1.000 1.22 0 6 1.393 0 16 1.395 121.3 0 47 1.049 117.3 121.4 16 125. 0.3729 0.0556 0.0961 1.000 0.44 0 15 1.395 0 19 1.399 119.5 17 125. 0.7030 0.2743 0.2387 1.000 3.28 0 7 1.435 0 42 1.328 119.5 0 45 1.021 103.1 50.9 0 54 1.061 130.9 109.4 103.7 18 120. -0.2986 0.2160 0.4902 1.000 2.36 0 25 1.388 0 35 1.364 119.9 19 119. 0.3966 0.0572 0.0319 1.000 0.00 0 16 1.399 0 23 1.370 119.5 20 118. 0.2995 0.4401 0.3301 1.000 3.56 0 8 1.361 0 14 1.390 119.1 0 50 1.089 120.6 120.3 21 118. -0.0889 0.0404 0.3692 1.000 1.30 0 2 1.385 0 36 1.524 111.4 22 116. 0.6362 0.4942 0.1774 1.000 3.46 0 3 1.337 0 28 1.507 117.2 0 34 1.350 122.4 120.5 23 115. 0.4360 0.1668 0.0082 1.000 0.34 0 19 1.370 0 31 1.378 122.1 24 114. -0.1827 0.3067 0.5684 1.000 3.64 0 26 1.384 0 35 1.417 119.6 25 114. -0.2317 0.2181 0.4453 1.000 2.20 0 5 1.359 0 18 1.388 123.5 26 112. -0.1174 0.3028 0.5227 1.000 3.44 0 5 1.395 0 24 1.384 121.8 0 51 1.069 120.2 117.2 27 112. -0.1199 0.5057 0.3803 1.000 3.09 0 12 1.397 0 43 1.405 121.5 28 112. 0.5992 0.6147 0.1424 1.000 3.55 0 22 1.507 0 33 1.517 112.7 0 48 1.090 102.7 102.7 2 55 1.943 140.4 75.1 113.6 29 112. 0.0939 0.2983 0.4671 1.000 3.55 0 4 1.337 0 37 1.386 122.2 0 52 1.041 111.3 123.9 30 109. -0.0456 0.6446 0.3087 1.000 3.25 0 38 1.378 0 43 1.360 122.5 0 57 1.116 49.9 172.3 31 109. 0.4574 0.2743 0.0465 1.000 1.11 0 6 1.428 0 23 1.378 119.4 32 108. -0.0697 0.2596 0.4000 1.000 2.43 0 2 1.433 0 4 1.693 106.5 0 5 1.670 112.8 106.9 0 12 1.641 111.1 105.8 113.2 33 107. 0.4933 0.6308 0.1438 1.000 3.34 0 1 1.432 0 28 1.517 108.5 34 106. 0.7268 0.4882 0.2033 1.000 3.89 0 22 1.350 0 42 1.396 119.7 0 45 1.942 97.7 31.5 35 106. -0.2756 0.2602 0.5518 1.000 3.08 0 18 1.364 0 24 1.417 118.5 36 105. 0.0142 -0.0001 0.3818 1.000 1.52 0 13 1.478 0 21 1.524 111.7 0 56 1.907 30.1 85.8 37 105. 0.1817 0.2644 0.4969 1.000 3.89 0 29 1.386 0 41 1.340 118.6 38 103. 0.0189 0.5494 0.2972 1.000 2.97 0 30 1.378 0 44 1.399 117.6 0 57 1.078 52.4 170.0 39 102. 0.4622 0.4031 0.1560 1.000 2.48 0 1 1.443 0 3 1.656 107.6 0 6 1.631 108.8 108.6 0 9 1.689 112.6 106.2 112.9 40 101. 0.1593 0.0537 0.4553 1.000 2.69 0 13 1.440 0 41 1.352 118.4 41 98. 0.2127 0.1427 0.4899 1.000 3.45 0 37 1.340 0 40 1.352 121.1 42 95. 0.7603 0.3753 0.2349 1.000 3.79 0 17 1.328 0 34 1.396 119.7 0 45 1.046 49.2 104.4 0 54 1.956 30.8 150.3 56.8 43 94. -0.1148 0.6263 0.3491 1.000 3.32 0 27 1.405 0 30 1.360 118.4 44 92. 0.0110 0.4299 0.3286 1.000 2.74 0 12 1.372 0 38 1.399 122.8 0 49 1.989 144.0 79.2 45 32. 0.7104 0.3547 0.2677 1.000 3.84 0 7 1.941 0 17 1.021 46.0 0 34 1.942 89.1 100.6 0 42 1.046 101.8 79.9 44.1 0 54 1.638 78.5 39.0 129.7 90.8 46 31. 0.2434 0.3412 0.2268 1.000 2.22 0 8 1.125 0 10 1.120 76.7 47 31. 0.3788 0.1638 0.1847 1.000 1.57 0 15 1.049 48 30. 0.6062 0.5911 0.0917 1.000 3.08 0 28 1.090 49 29. 0.1494 0.4363 0.3208 1.000 3.07 0 8 1.950 0 44 1.989 150.2 0 50 1.799 69.2 139.6 50 29. 0.2585 0.4491 0.3719 1.000 3.81 0 20 1.089 0 49 1.799 91.4 51 29. -0.0453 0.3211 0.5395 1.000 3.83 0 26 1.069 52 27. 0.0555 0.3788 0.4801 1.000 3.86 0 4 1.971 0 29 1.041 39.2 53 27. 0.5173 0.4328 0.2873 1.000 3.78 0 9 1.978 0 11 0.973 40.5 54 27. 0.7383 0.2003 0.2673 1.000 3.32 0 17 1.061 0 42 1.956 39.8 0 45 1.638 37.3 32.3 55 27. 0.4190 0.2989 0.3422 1.000 3.43 0 11 2.005 0 14 1.711 42.9 1 28 1.943 151.2 160.2 56 26. 0.0202 0.1213 0.4518 1.000 2.55 0 4 1.070 0 13 0.973 80.5 0 36 1.907 107.1 49.7 57 26. 0.0145 0.6464 0.2775 1.000 3.18 0 30 1.116 0 38 1.078 77.8 Atom Code x y z Height Symmetry transformation 28 1 0.4008 0.1147 0.3576 2.80 1.0000-X -0.5000+Y 0.5000-Z 55 2 0.5810 0.7989 0.1578 4.33 1.0000-X 0.5000+Y 0.5000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2006src1540 finished at 16:49:59 Total CPU time: 2.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++