++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 21:44:38 on 08-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh119 in P2(1)/c CELL 0.71073 8.2778 7.0864 14.7146 90.000 97.230 90.000 ZERR 4.00 0.0003 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O F UNIT 28 28 8 4 12 V = 856.29 At vol = 16.5 F(000) = 392.0 mu = 0.15 mm-1 Max single Patterson vector = 30.5 cell wt = 768.58 rho = 1.490 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 -6.00 0.00 1.00 21.38 4.29 Observed but should be systematically absent -10.00 0.00 7.00 19.02 4.72 Observed but should be systematically absent 13178 Reflections read, of which 633 rejected Maximum h, k, l and 2-Theta = 10. 9. 19. 54.98 1962 Unique reflections, of which 1815 observed R(int) = 0.0418 R(sigma) = 0.0313 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. 11. 36. 56. 72. 78. 60. 89. 97. 163. 219. 309. 457. N(measured) 6. 11. 36. 57. 72. 78. 60. 90. 98. 163. 222. 327. 532. N(theory) 8. 12. 36. 57. 73. 79. 60. 90. 98. 163. 222. 327. 532. 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 = 4331 / 9810 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 541 467 399 336 290 246 198 169 144 118 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.068 0.895 0.873 0.969 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh119 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 132 mtpr 40 mnqr 10 TREF np 256. nE 204 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -19 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 132 Reflections and 852. unique TPR for phase annealing 204 Phases refined using 2863. unique TPR 235 Reflections and 3799. unique TPR for R(alpha) 0.0 seconds elapsed time 2122 Unique negative quartets found, 1360 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 3327 / 23192 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 6 2 2.780 0.64 6 0 0 2.179 0.28 2 2 2 2.562 0.49 -4 2 12 2.599 0.65 0 4 0 1.968 1.00 2 2 0 2.167 0.45 -4 2 2 1.992 0.47 2 6 0 2.217 0.49 6 2 4 2.607 0.43 6 0 2 1.841 0.80 -6 0 2 1.654 0.65 -2 0 8 1.466 0.25 4 6 2 1.852 0.52 -2 4 2 1.534 0.45 -2 0 10 1.475 0.71 -2 0 12 1.796 0.77 6 4 0 1.578 0.46 6 0 4 1.519 0.79 6 4 4 1.614 0.45 0 2 4 1.473 0.45 2 2 6 1.534 0.45 2 6 6 1.575 0.45 0 0 4 1.287 0.12 4 6 0 1.809 0.46 -2 2 10 1.774 0.62 -2 2 14 2.268 0.43 0 0 12 1.348 0.48 6 0 8 1.237 0.41 0 0 10 1.449 0.49 -6 0 10 1.275 0.77 2 0 8 1.242 0.14 -2 4 4 1.272 0.55 4 2 6 1.380 0.48 Expected value of Sigma-1 = 0.777 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 1 8 2.979 random phase 2 2 3 2.322 random phase -3 1 7 2.344 random phase 1 1 5 2.267 random phase 2 2 2 2.562 random phase 0 5 3 2.494 random phase 1 1 4 2.342 random phase 0 4 0 1.968 0 sigma-1 = 1.000 2 2 0 2.167 random phase 2 1 2 1.637 random phase 6 0 2 1.841 0 sigma-1 = 0.803 -3 4 3 1.937 random phase -3 1 2 1.931 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 235 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6168 / 57735 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh119 in P2(1)/c Phase annealing cycle: 1 Beta = 0.09784 Ralpha 0.518 0.482 0.430 0.307 0.521 0.445 0.523 0.382 0.253 0.041 0.674 0.373 0.271 0.453 0.590 0.583 0.648 0.391 0.406 0.269 Nqual -0.442-0.049-0.274-0.042-0.417 0.060 0.084-0.451 0.368-0.852 0.029-0.013 0.410 0.330-0.190-0.065-0.140 0.146 0.009-0.318 Mabs 0.610 0.633 0.638 0.718 0.608 0.645 0.608 0.670 0.763 1.037 0.569 0.675 0.767 0.637 0.593 0.593 0.579 0.660 0.665 0.746 Phase annealing cycle: 2 Beta = 0.10871 Ralpha 0.488 0.291 0.248 0.253 0.531 0.401 0.425 0.365 0.251 0.039 0.801 0.297 0.246 0.382 0.307 0.428 0.519 0.426 0.325 0.249 Nqual -0.480-0.330-0.611-0.181-0.621-0.389-0.055-0.610 0.044-0.885-0.264-0.018 0.374-0.168-0.563-0.066-0.240-0.167 0.103-0.559 Mabs 0.622 0.724 0.745 0.759 0.607 0.670 0.646 0.687 0.769 1.105 0.538 0.722 0.786 0.668 0.715 0.647 0.627 0.648 0.722 0.773 Phase annealing cycle: 3 Beta = 0.12079 Ralpha 0.484 0.165 0.194 0.253 0.526 0.362 0.368 0.339 0.213 0.039 0.691 0.284 0.213 0.331 0.149 0.350 0.451 0.460 0.258 0.239 Nqual -0.405-0.406-0.705-0.152-0.479-0.400-0.114-0.534-0.195-0.885-0.298-0.161 0.266-0.333 0.252-0.087-0.138-0.462 0.114-0.584 Mabs 0.625 0.843 0.806 0.753 0.608 0.690 0.676 0.701 0.782 1.105 0.562 0.727 0.812 0.701 0.865 0.687 0.665 0.634 0.766 0.774 Phase annealing cycle: 4 Beta = 0.13421 Ralpha 0.431 0.139 0.167 0.263 0.456 0.321 0.334 0.358 0.235 0.039 0.674 0.281 0.251 0.312 0.136 0.294 0.360 0.344 0.269 0.239 Nqual -0.410-0.422-0.536-0.280-0.493-0.436 0.227-0.523-0.495-0.885-0.212-0.078-0.336-0.422 0.321-0.156-0.364-0.239-0.075-0.644 Mabs 0.645 0.883 0.831 0.748 0.631 0.715 0.697 0.692 0.781 1.105 0.570 0.738 0.787 0.706 0.894 0.720 0.694 0.698 0.776 0.773 Phase annealing cycle: 5 Beta = 0.14912 Ralpha 0.330 0.130 0.169 0.248 0.471 0.292 0.371 0.357 0.204 0.039 0.696 0.284 0.222 0.313 0.132 0.260 0.323 0.308 0.276 0.241 Nqual -0.452-0.497-0.742-0.283-0.512-0.487 0.245-0.542-0.483-0.885-0.376-0.287-0.569-0.417 0.242-0.116-0.410-0.229-0.307-0.659 Mabs 0.693 0.892 0.829 0.756 0.629 0.726 0.673 0.690 0.810 1.105 0.564 0.742 0.810 0.710 0.897 0.745 0.720 0.722 0.775 0.771 Phase annealing cycle: 6 Beta = 0.16569 Ralpha 0.323 0.135 0.167 0.241 0.455 0.270 0.381 0.369 0.183 0.039 0.599 0.297 0.188 0.295 0.154 0.234 0.293 0.279 0.237 0.232 Nqual -0.566-0.467-0.730-0.253-0.568-0.490 0.192-0.584-0.481-0.885-0.270-0.350-0.415-0.327 0.028-0.470-0.585-0.360-0.520-0.520 Mabs 0.705 0.890 0.839 0.771 0.637 0.758 0.665 0.684 0.838 1.105 0.585 0.724 0.837 0.730 0.865 0.756 0.739 0.739 0.802 0.777 Phase annealing cycle: 7 Beta = 0.18410 Ralpha 0.305 0.129 0.159 0.230 0.431 0.261 0.361 0.368 0.176 0.039 0.540 0.277 0.186 0.240 0.137 0.204 0.287 0.239 0.220 0.234 Nqual -0.499-0.489-0.740-0.136-0.648-0.545-0.028-0.599-0.436-0.885-0.213-0.146-0.506-0.501 0.157-0.325-0.601-0.150-0.458-0.628 Mabs 0.722 0.893 0.836 0.775 0.649 0.765 0.680 0.683 0.846 1.105 0.602 0.747 0.830 0.752 0.888 0.788 0.743 0.784 0.815 0.776 Phase annealing cycle: 8 Beta = 0.20456 Ralpha 0.239 0.129 0.166 0.253 0.427 0.251 0.350 0.378 0.176 0.039 0.530 0.257 0.182 0.194 0.144 0.200 0.254 0.194 0.211 0.220 Nqual -0.484-0.489-0.753-0.221-0.613-0.487 0.092-0.621-0.436-0.885-0.264-0.084-0.484-0.594 0.236-0.313-0.636-0.184-0.408-0.578 Mabs 0.773 0.893 0.835 0.759 0.649 0.773 0.683 0.682 0.846 1.105 0.604 0.761 0.843 0.790 0.887 0.790 0.757 0.820 0.827 0.787 Phase annealing cycle: 9 Beta = 0.22729 Ralpha 0.197 0.129 0.162 0.250 0.431 0.251 0.366 0.383 0.177 0.039 0.610 0.250 0.173 0.182 0.143 0.220 0.254 0.159 0.205 0.190 Nqual -0.587-0.489-0.730-0.197-0.621-0.487 0.004-0.617-0.428-0.885-0.394-0.295-0.426-0.431 0.253-0.411-0.638-0.079-0.190-0.384 Mabs 0.813 0.893 0.838 0.762 0.646 0.773 0.676 0.678 0.847 1.105 0.584 0.764 0.848 0.806 0.885 0.772 0.759 0.850 0.851 0.810 Phase annealing cycle: 10 Beta = 0.25254 Ralpha 0.188 0.129 0.160 0.237 0.424 0.265 0.361 0.333 0.174 0.039 0.630 0.239 0.178 0.170 0.131 0.200 0.252 0.145 0.197 0.178 Nqual -0.595-0.489-0.735-0.101-0.587-0.500-0.040-0.567-0.418-0.885-0.382-0.170-0.437-0.308 0.253-0.353-0.640-0.086-0.201-0.639 Mabs 0.820 0.893 0.836 0.773 0.650 0.763 0.679 0.696 0.849 1.105 0.580 0.770 0.843 0.822 0.894 0.787 0.755 0.877 0.859 0.824 Phase refinement cycle: 1 Ralpha 1.039 0.860 1.055 1.452 2.476 1.258 1.858 1.944 1.021 0.281 3.258 1.558 1.021 1.295 0.834 1.340 1.395 0.969 0.927 1.079 Nqual -0.453-0.441-0.604-0.178-0.463-0.501 0.031-0.431-0.125-0.875-0.369-0.205-0.125-0.383 0.221-0.528-0.541-0.079-0.011-0.518 Mabs 0.495 0.523 0.492 0.443 0.367 0.465 0.408 0.399 0.497 0.677 0.331 0.430 0.497 0.460 0.528 0.455 0.450 0.505 0.513 0.488 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.243 -0.515 0.568 0.759 0.433 --+-+ +-+-+ -++-- --+++ ----+ ---+- +-+ 810089. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1953293. 0.293 -0.617 0.493 0.723 0.404 -+--+ +-+-+ ----- -+++- --+++ +++++ +-+ 1377857. 0.471 -0.367 0.699 0.633 0.811 +--++ +++++ +-+++ +---- --+-- -+-+- --+ 597829. 0.966 -0.638 0.477 0.503 1.063 --+-+ +-++- -+--+ +---- +++-- +---- --- 891993. 0.311 -0.560 0.534 0.712 0.463 --+-+ ---++ +--+- +---+ +++++ +++-+ +-+ 265661. 0.510 -0.157 0.657 0.619 1.139 -+--+ ---++ +++++ ++--+ +---- +++++ --+ 1328305. 0.611 -0.555 0.566 0.585 0.767 +++-+ +++-- ++-++ -+++- ++-+- -++-- -+- 350069. 0.274 0.002 0.622 0.754 1.181 +++-+ +++-+ +-+-- ++++- +++-+ +-++- --+ 1750345. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 363117. 0.751 -0.356 0.604 0.552 1.104 ++--+ +--+- ----+ -+--+ +---- --+++ -++ 1815585. 0.593 -0.736 0.652 0.591 0.638 +++++ ++-++ ---++ ++--+ ----- +++++ ++- 689317. 0.274 0.002 0.622 0.754 1.181 +++-+ +++-+ +-+-- ++++- +++-+ +-++- --+ 1349433. 0.450 -0.668 0.494 0.637 0.530 --+-+ ----- ++++- --+++ ----- +--+- +-+ 455709. 0.219 0.012 -0.492 0.783 1.145 ++-+- +--++ ---++ +--++ +---- +-+-- --- 181393. 0.331 -0.611 0.609 0.696 0.446 +---+ +++++ +++++ ----- --++- -+--+ --+ 906965. 0.384 -0.689 0.442 0.666 0.452 --+++ ---+- +--+- ----+ +++++ +-+-+ +-+ 340521. 0.283 -0.253 0.670 0.717 0.769 --+++ +-+-+ -++-+ --++- ----- ++--+ +-+ 1702605. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 124417. 0.304 -0.659 0.300 0.708 0.389 --+-+ +-++- -+--- ----- +++++ ++-+- +-- 622085. 0.636 -0.603 0.622 0.577 0.757 +++-+ ++-++ ---+- ++--- ----- +-+-- -+- 1013273. 0.458 -0.674 0.650 0.639 0.534 +++++ +++-+ ++++- ++++- +++++ +++++ -+- 872061. 0.778 -0.481 0.673 0.541 0.999 +---+ ++-++ ++-++ +---- --++- -+--+ -++ 166001. 0.441 -0.489 0.778 0.647 0.654 +---+ -++-- +---+ --+++ ----+ +-+-+ -++ 830005. 0.881 -0.597 0.802 0.519 1.006 +---+ +++-+ +--++ --++- ----- +-+-+ --+ 2052873. 0.231 -0.455 0.568 0.771 0.476 --+-+ +-+-+ -++-- --+++ ----+ ---+- +-+ 1875757. 0.715 -0.566 0.547 0.555 0.863 --+-+ ----- +-+++ +---+ ++-+- ++++- +-- 990177. 0.415 -0.792 0.516 0.655 0.440 --+++ ---++ +--+- ----- +++++ +++-+ +-+ 756581. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1685753. 0.708 -0.747 0.599 0.559 0.749 -+--+ +-+++ --+-- -++++ ---++ ++-++ +++ 40157. 0.461 0.083 0.702 0.639 1.528 +++++ ++--+ -+--+ ++++- -+-+- -+--+ ++- 200785. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 1696517. 0.395 -0.553 0.584 0.663 0.553 +---+ +++++ +-+++ ----- --+-- -+--+ +-+ 1995085. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1298669. 0.327 0.142 0.622 0.721 1.520 ----+ -++-+ -+++- --+++ +---+ ----+ +++ 1542353. 0.897 -0.522 0.570 0.517 1.080 +++++ +++-+ ++++- +++++ +++-+ +--++ +-+ 1484681. 0.355 -0.701 0.523 0.681 0.417 --+++ ---++ +--+- ----+ +++++ --+-+ +-+ 727901. 0.662 -0.642 0.609 0.568 0.757 +--++ +++-+ +-++- ++++- +-+-- --++- +-- 1035749. 0.485 -0.311 0.442 0.630 0.894 -++-+ +-+-+ -++-- -+++- --+++ +++++ +-+ 1642629. 0.265 -0.265 0.632 0.757 0.735 +++-+ +++-+ +-+-- ++++- +++-+ +-++- -++ 60721. 0.314 -0.492 0.670 0.717 0.524 +---+ +++++ +-+++ ----- --+-- -+--+ --+ 984441. 0.538 -0.505 0.464 0.606 0.736 --+++ ---+- +-+++ ----+ ++++- +-+++ +-+ 1065297. 0.638 -0.298 -0.730 0.576 1.063 -++-- -++++ --++- -+--+ -+-+- --+-- +-+ 1466601. 0.463 -0.393 -0.679 0.632 0.773 -++-- -++++ --++- +--+- -+-+- +-+-- +-+ 399017. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1465441. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1921689. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 80681. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1955161. 0.247 -0.557 0.564 0.753 0.401 --+-+ --+-+ -++-- --+++ ----+ +--+- +-+ 697705. 0.246 -0.492 0.643 0.765 0.456 +++-+ -+--+ +-+-- ++++- +++-+ +-++- -++ 1821593. 0.336 -0.673 0.668 0.691 0.413 ---++ ----+ +--++ -++++ --++- +--+- -++ 1773469. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1839241. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 807597. 0.327 -0.572 0.643 0.699 0.471 +--++ +++-- ++-++ --+++ ++--- +---- --+ 1121869. 0.496 -0.280 0.467 0.626 0.945 -+--+ +-++- -+--- -++++ --+++ +--++ -++ 1208605. 0.762 -0.620 0.788 0.543 0.870 +-+-+ -+-++ ----+ +---- ----+ -+-+- -+- 2052569. 0.293 -0.617 0.493 0.723 0.404 -+--+ +-+-+ ----- -+++- --+++ +++++ +-+ 322597. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 289529. 0.247 -0.557 0.564 0.753 0.401 --+-+ --+-+ -++-- --+++ ----+ +--+- +-+ 1742241. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 718581. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1206709. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1848721. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1482665. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 258413. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 140397. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 685525. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1938781. 0.556 -0.470 0.503 0.606 0.786 --+-+ ---++ +--++ ----- +++++ -+-+- +-+ 1706773. 0.336 -0.673 0.668 0.691 0.413 ---++ ----+ +--++ -++++ --++- +--+- -++ 1038949. 0.147 -0.511 0.652 0.838 0.340 -+-++ +-+++ --+-+ ++--+ ++-+- +-+-- -+- 1073433. 0.290 -0.382 0.670 0.732 0.613 +---+ +++++ +-+++ ----- --+-- -+--+ --+ 22269. 0.462 -0.303 0.641 0.634 0.880 +--++ +++++ +-+++ ----- --+-- -+-+- --+ 214973. 0.431 -0.694 0.494 0.650 0.496 --+-+ ----- ++++- --+++ ----- +--+- +-+ 1250977. 0.571 -0.305 0.553 0.599 0.986 +--++ ++++- +--+- +---- --+-+ +-+++ +-- 1942353. 0.472 -0.045 0.483 0.631 1.291 -+--+ ---+- +--+- ++--+ ++--+ --+-- +-+ 1132077. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1804545. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1175145. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 2063305. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 1412773. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1636105. 0.359 -0.597 0.563 0.680 0.484 ++--+ +++++ +++++ ----- --++- -+-++ --+ 617645. 0.139 -0.438 0.652 0.843 0.402 -+-++ +-+++ --+-+ ++--+ ++-+- +-+-- -+- 1802345. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 457529. 0.378 -0.660 0.509 0.671 0.463 --+++ ---++ +--+- ----+ +++++ +-+-+ +-+ 1663073. 0.246 -0.492 0.643 0.765 0.456 +++-+ -+--+ +-+-- ++++- +++-+ +-++- -++ 1089381. 0.286 -0.560 0.386 0.725 0.438 --+-+ +-++- -+--- ----- +++++ ++-+- --- 152157. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 2023909. 0.263 -0.001 0.536 0.768 1.164 +++-+ +++-+ +-+-- ++++- +++-+ +-++- +-+ 1018433. 0.408 -0.106 0.680 0.652 1.121 -+--+ --+++ --+-- ++--+ ++-++ -++-+ -+- 1349797. 0.231 -0.455 0.568 0.771 0.476 --+-+ +-+-+ -++-- --+++ ----+ ---+- +-+ 123529. 0.241 -0.790 0.769 0.771 0.267 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1503317. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1482997. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1954897. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 327221. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1083569. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 767113. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1467493. 0.395 -0.188 0.632 0.673 0.975 --+-+ --+-+ -+++- +-+++ ----+ ----- +-- 1903325. 0.457 -0.759 0.517 0.635 0.494 --+-+ ----- ++++- --+++ ----+ +--+- +-+ 1035741. 0.425 -0.414 0.573 0.653 0.712 --+-+ +-+++ -++-+ --++- ----- +---- +-+ 1252721. 0.139 -0.438 0.652 0.843 0.402 -+-++ +-+++ --+-+ ++--+ ++-+- +-+-- -+- 761253. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 390421. 0.355 -0.532 0.591 0.683 0.530 +++-+ -+-+- ----- ++--+ ---++ -++-- -+- 1973641. 0.457 -0.076 0.700 0.637 1.221 -+--+ ---++ +-++- ++--+ ++-++ -++-+ -+- 937449. 0.334 -0.447 0.576 0.705 0.587 --+-+ ---++ +--++ +---+ +++++ +++++ +-+ 1089405. 0.402 -0.347 0.578 0.661 0.766 +++-+ +++++ +++++ +++++ ++++- --+-- -+- 745257. 0.593 -0.591 0.564 0.588 0.722 +--++ +++++ +-++- +---- --+-+ +-++- +-+ 1068201. 0.282 -0.185 0.670 0.727 0.868 --+++ +-+-+ -++-+ --++- ----- ++--+ +-+ 1764653. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 434657. 0.357 -0.671 0.533 0.676 0.435 --+++ ---++ +--+- ----- +++++ --+-+ +-+ 1479597. 0.247 -0.557 0.564 0.753 0.401 --+-+ --+-+ -++-- --+++ ----+ +--+- +-+ 1801341. 0.237 -0.715 -0.392 0.767 0.292 ----- -++-+ -+++- +++-- +---+ -+--+ -++ 719253. 0.327 -0.155 -0.516 0.695 0.959 +-++- +---+ -+-+- -++-- -+-+- -+--+ ++- 1707585. 0.478 -0.413 0.538 0.627 0.766 --+++ ---++ ++-++ ----- +++-- -+--+ ++- 1341781. 0.384 -0.689 0.442 0.666 0.452 --+++ ---+- +--+- ----+ +++++ +-+-+ +-+ 288593. 0.247 -0.557 0.564 0.753 0.401 --+-+ --+-+ -++-- --+++ ----+ +--+- +-+ 1923945. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 477149. 0.139 -0.438 0.652 0.843 0.402 -+-++ +-+++ --+-+ ++--+ ++-+- +-+-- -+- 1335249. 0.498 -0.380 0.456 0.621 0.824 --+-+ ---++ +--+- +---+ ++++- +-+-- +-+ 1672841. 0.387 -0.661 0.664 0.662 0.470 +++++ ++++- ++-+- +++++ ++-++ --+++ -++ 594033. 0.331 -0.693 0.668 0.695 0.397 ---++ ----+ +--++ -++++ --++- +--+- -++ 549937. 0.531 -0.370 0.625 0.611 0.868 --+++ +---+ +---- --++- -++-- --+-- --+ 1843145. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 84437. 0.282 -0.185 0.670 0.727 0.868 --+++ +-+-+ -++-+ --++- ----- ++--+ +-+ 1048733. 0.298 -0.128 0.670 0.713 0.973 --+++ +-+-+ -++-+ --++- ----- ++--+ +-+ 1231117. 0.254 -0.644 0.656 0.741 0.348 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 1499113. 0.242 -0.606 0.656 0.752 0.361 +++-+ -+-++ ----- ++--+ ----+ +-+-- -+- 923369. 0.041 -0.974 0.769 1.028 0.041* +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 226909. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1100649. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 502817. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 917713. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1342605. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1336625. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 53465. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 391669. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1740193. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 630785. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 487345. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 176321. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 839125. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 300401. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 2012861. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1431573. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 987297. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1094177. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1731257. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ 1077629. 0.041 -0.974 0.769 1.028 0.041 +---+ -+--+ -+--- +-+++ ++-++ -+--+ --+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 45 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 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 1 0.280 - 0.300 3 0.300 - 0.320 1 0.320 - 0.340 1 0.340 - 0.360 1 0.360 - 0.380 19 0.380 - 0.400 6 0.400 - 0.420 28 0.420 - 0.440 8 0.440 - 0.460 5 0.460 - 0.480 8 0.480 - 0.500 4 0.500 - 0.520 1 0.520 - 0.540 8 0.540 - 0.560 3 0.560 - 0.580 0 0.580 - 0.600 2 0.600 - 9.999 112 256. Phase sets refined - best is code 923369. with CFOM = 0.0406 0.3 seconds elapsed time Tangent expanded to 541 out of 541 E greater than 1.200 Highest memory used = 2295 / 2905 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 2 10 GRID -3.571 -2 -2 3.571 2 2 E-Fourier for 2008lsh119 in P2(1)/c Maximum = 270.17, minimum = -65.63 highest memory used = 8719 / 5461 0.0 seconds elapsed time Peak list optimization RE = 0.260 for 14 surviving atoms and 541 E-values Highest memory used = 1534 / 4869 0.0 seconds elapsed time E-Fourier for 2008lsh119 in P2(1)/c Maximum = 281.35, minimum = -71.93 highest memory used = 8719 / 5461 0.0 seconds elapsed time Peak list optimization RE = 0.257 for 14 surviving atoms and 541 E-values Highest memory used = 1534 / 4869 0.0 seconds elapsed time E-Fourier for 2008lsh119 in P2(1)/c Maximum = 271.67, minimum = -64.16 highest memory used = 8719 / 5461 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 6 17 10 9 19 7 18 11 2 3 13 15 8 16 1 12 5 15 4 14 8 2 16 Atom Peak x y z SOF Height Distances and Angles 1 272. 0.9651 0.1866 0.5630 1.000 2.61 0 12 1.199 0 15 2.027 104.9 0 16 1.737 120.4 130.0 2 254. 0.9356 -0.2735 0.6322 1.000 4.01 0 14 1.328 3 15 1.943 90.7 3 253. 1.2776 0.3173 0.6038 1.000 2.75 0 7 1.334 0 13 1.325 123.6 0 16 1.977 104.0 117.1 0 18 1.633 78.0 82.2 151.8 4 238. 0.7470 -0.0009 0.5471 1.000 2.84 0 12 1.220 5 230. 1.1207 -0.0721 0.6759 1.000 3.32 0 14 1.305 6 219. 1.4626 0.7687 0.5772 1.000 1.56 0 10 1.333 7 195. 1.2938 0.4972 0.5799 1.000 2.19 0 3 1.334 0 10 1.418 119.8 0 18 1.882 58.1 91.3 8 194. 0.9005 -0.0666 0.7342 1.000 1.93 0 14 1.342 4 16 1.843 132.0 9 190. 1.5744 0.4791 0.6452 1.000 2.69 0 10 1.408 0 11 1.377 120.1 0 17 1.494 136.6 91.0 0 19 1.141 175.2 56.2 48.1 10 180. 1.4472 0.5875 0.5989 1.000 2.15 0 6 1.333 0 7 1.418 119.9 0 9 1.408 123.6 116.5 11 177. 1.5480 0.2936 0.6669 1.000 3.26 0 9 1.377 0 13 1.360 120.5 0 19 1.204 51.9 171.1 12 170. 0.8840 0.0518 0.5766 1.000 2.81 0 1 1.199 0 4 1.220 134.4 0 14 1.634 116.1 109.5 13 166. 1.3979 0.2149 0.6465 1.000 3.27 0 3 1.325 0 11 1.360 119.4 0 18 1.958 55.7 91.1 14 130. 0.9637 -0.0943 0.6557 1.000 3.04 0 2 1.328 0 5 1.305 108.1 0 8 1.342 106.8 105.7 0 12 1.634 112.2 112.8 110.7 15 58. 0.8771 0.2746 0.4352 1.000 3.09 0 1 2.027 1 2 1.943 104.8 16 50. 1.0673 0.3116 0.6542 1.000 1.52 0 1 1.737 0 3 1.977 94.9 2 8 1.843 158.2 106.8 17 49. 1.7477 0.4369 0.6340 1.000 3.63 0 9 1.494 0 19 1.122 49.2 18 48. 1.3863 0.2986 0.5190 1.000 4.05 0 3 1.633 0 7 1.882 43.9 0 13 1.958 42.1 75.2 19 48. 1.6697 0.3858 0.6860 1.000 3.09 0 9 1.141 0 11 1.204 71.9 0 17 1.122 82.7 123.5 Atom Code x y z Height Symmetry transformation 2 1 1.0644 0.2735 0.3678 4.43 2.0000-X 0.0000-Y 1.0000-Z 8 2 1.0995 0.4334 0.7658 0.00 2.0000-X 0.5000+Y 1.5000-Z 15 3 1.1229 -0.2746 0.5648 5.35 2.0000-X 0.0000-Y 1.0000-Z 16 4 0.9327 -0.1884 0.8458 1.56 2.0000-X -0.5000+Y 1.5000-Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 21:44:39 Total elapsed time: 0.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++