++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 18:07:06 on 04-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh083 in P2(1)/n CELL 0.71073 10.5564 4.9758 15.4117 90.000 97.134 90.000 ZERR 4.00 0.0004 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 32 32 8 12 V = 803.26 At vol = 15.4 F(000) = 376.0 mu = 0.12 mm-1 Max single Patterson vector = 27.3 cell wt = 720.66 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 -2.00 0.00 1.00 8.99 1.45 Observed but should be systematically absent 1.00 0.00 -2.00 13.83 0.19 Observed but should be systematically absent -1.00 0.00 2.00 10.73 1.40 Observed but should be systematically absent 1.00 0.00 -2.00 10.70 1.74 Observed but should be systematically absent 11870 Reflections read, of which 747 rejected Maximum h, k, l and 2-Theta = 13. 6. 20. 55.08 1846 Unique reflections, of which 1591 observed R(int) = 0.0472 R(sigma) = 0.0382 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) 1. 14. 29. 58. 59. 78. 62. 64. 101. 146. 197. 287. 357. N(measured) 1. 14. 30. 58. 60. 80. 63. 68. 107. 151. 202. 317. 489. N(theory) 4. 15. 31. 58. 60. 80. 63. 68. 107. 151. 202. 317. 489. 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 = 4095 / 9230 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 477 409 352 303 268 234 196 169 134 112 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.031 0.980 0.975 0.976 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh083 in P2(1)/n 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 130 mtpr 40 mnqr 10 TREF np 256. nE 200 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. 130 Reflections and 869. unique TPR for phase annealing 200 Phases refined using 2505. unique TPR 201 Reflections and 2529. unique TPR for R(alpha) 0.0 seconds elapsed time 1412 Unique negative quartets found, 1338 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 3001 / 23002 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 8 2.646 1.00 4 4 0 2.824 0.43 -6 0 12 2.089 0.60 -4 2 4 2.250 -6 0 4 1.903 0.81 -6 0 6 1.928 0.30 2 0 2 1.609 0.56 -4 0 2 1.584 0.78 -2 2 10 2.042 0.44 -2 0 4 1.774 0.28 2 4 6 2.210 0.43 2 4 8 1.935 0.64 6 0 2 1.380 0.34 0 4 2 1.890 0.46 6 0 6 1.378 0.41 -4 2 12 1.646 0.50 4 0 0 1.255 0.09 -2 2 2 1.237 0.47 -8 0 2 1.281 0.30 -2 2 12 1.432 0.45 2 0 14 1.253 0.43 2 0 8 1.301 0.47 -6 2 8 1.747 0.69 -8 2 6 1.584 0.46 -2 4 2 1.253 0.46 4 2 12 1.437 0.67 -6 2 2 1.280 0.57 0 2 10 1.227 0.46 0 2 12 1.223 0.54 -10 0 2 1.343 0.82 Expected value of Sigma-1 = 0.605 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 0 8 2.646 0 sigma-1 = 0.998 -2 1 1 2.520 random phase 2 1 0 2.153 random phase -3 1 2 2.193 random phase -4 1 6 2.417 random phase -6 0 4 1.903 0 sigma-1 = 0.812 -4 0 2 1.584 random phase -2 0 4 1.774 random phase 1 2 4 1.784 random phase -3 1 1 1.591 random phase 3 1 1 1.815 random phase 4 2 3 2.046 random phase -2 1 10 2.028 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 216 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5586 / 56807 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh083 in P2(1)/n Phase annealing cycle: 1 Beta = 0.09166 Ralpha 0.265 0.208 0.040 0.150 0.245 0.536 0.417 0.218 0.568 0.527 0.350 0.174 0.590 0.612 0.625 0.945 0.716 0.248 0.382 0.566 Nqual -0.309-0.505-0.839 0.502-0.201-0.234-0.151-0.116-0.025 0.038-0.476 0.036 0.412-0.095-0.200-0.288-0.354-0.212 0.258 0.221 Mabs 0.743 0.809 1.000 0.836 0.755 0.609 0.653 0.781 0.594 0.618 0.696 0.816 0.593 0.582 0.575 0.513 0.554 0.763 0.668 0.601 Phase annealing cycle: 2 Beta = 0.10185 Ralpha 0.039 0.199 0.033 0.107 0.170 0.462 0.379 0.166 0.349 0.334 0.091 0.161 0.398 0.332 0.526 0.640 0.551 0.152 0.225 0.468 Nqual -0.822-0.373-0.882 0.254-0.457-0.577-0.318-0.407-0.436-0.216-0.736-0.186-0.375-0.077-0.405-0.452-0.547-0.270-0.631-0.234 Mabs 1.001 0.821 1.111 0.926 0.842 0.637 0.678 0.834 0.679 0.706 0.914 0.858 0.659 0.694 0.607 0.579 0.600 0.862 0.765 0.633 Phase annealing cycle: 3 Beta = 0.11316 Ralpha 0.033 0.140 0.033 0.110 0.188 0.410 0.336 0.173 0.288 0.227 0.033 0.153 0.289 0.211 0.510 0.591 0.425 0.136 0.144 0.381 Nqual -0.882-0.112-0.882 0.246-0.390-0.487-0.313-0.606-0.471-0.028-0.882-0.099-0.159 0.252-0.421-0.535-0.429-0.209-0.621-0.547 Mabs 1.111 0.884 1.111 0.929 0.832 0.657 0.698 0.837 0.718 0.769 1.111 0.883 0.727 0.791 0.614 0.595 0.648 0.877 0.858 0.673 Phase annealing cycle: 4 Beta = 0.12574 Ralpha 0.033 0.154 0.033 0.115 0.184 0.400 0.344 0.172 0.239 0.174 0.033 0.145 0.245 0.153 0.543 0.553 0.442 0.135 0.138 0.298 Nqual -0.882 0.051-0.882 0.230-0.499-0.384-0.319-0.585-0.418 0.039-0.882-0.060 0.253 0.429-0.517-0.389-0.305-0.145-0.568-0.418 Mabs 1.111 0.885 1.111 0.923 0.841 0.667 0.693 0.837 0.763 0.820 1.111 0.891 0.774 0.857 0.604 0.602 0.642 0.891 0.877 0.717 Phase annealing cycle: 5 Beta = 0.13971 Ralpha 0.033 0.132 0.033 0.116 0.165 0.322 0.358 0.158 0.240 0.138 0.033 0.138 0.196 0.152 0.495 0.465 0.395 0.114 0.137 0.257 Nqual -0.882-0.040-0.882 0.192-0.522 0.090-0.522-0.574-0.453-0.248-0.882 0.043 0.410 0.452-0.421-0.447-0.312-0.263-0.485-0.263 Mabs 1.111 0.902 1.111 0.924 0.857 0.712 0.687 0.855 0.756 0.873 1.111 0.906 0.808 0.860 0.617 0.635 0.660 0.911 0.875 0.746 Phase annealing cycle: 6 Beta = 0.15523 Ralpha 0.033 0.144 0.033 0.109 0.183 0.344 0.328 0.170 0.240 0.137 0.033 0.141 0.171 0.161 0.435 0.353 0.354 0.135 0.136 0.231 Nqual -0.882-0.043-0.882 0.164-0.551-0.027-0.455-0.581-0.389-0.241-0.882 0.104 0.358 0.444-0.326-0.574-0.225-0.241-0.434-0.147 Mabs 1.111 0.903 1.111 0.923 0.852 0.701 0.706 0.843 0.759 0.886 1.111 0.906 0.846 0.857 0.640 0.677 0.677 0.898 0.871 0.762 Phase annealing cycle: 7 Beta = 0.17248 Ralpha 0.033 0.143 0.033 0.108 0.180 0.319 0.320 0.160 0.215 0.132 0.033 0.141 0.150 0.154 0.439 0.344 0.362 0.127 0.146 0.230 Nqual -0.882-0.040-0.882 0.232-0.554-0.006-0.471-0.682-0.207-0.268-0.882 0.091 0.465 0.391-0.244-0.677-0.298-0.368-0.572-0.110 Mabs 1.111 0.892 1.111 0.928 0.853 0.707 0.707 0.835 0.778 0.890 1.111 0.909 0.862 0.867 0.640 0.690 0.672 0.899 0.863 0.768 Phase annealing cycle: 8 Beta = 0.19164 Ralpha 0.033 0.148 0.033 0.106 0.158 0.288 0.310 0.160 0.213 0.149 0.033 0.146 0.160 0.170 0.440 0.240 0.354 0.127 0.144 0.233 Nqual -0.882-0.009-0.882 0.323-0.518-0.076-0.512-0.693-0.137-0.290-0.882 0.077 0.469 0.192-0.491-0.484-0.191-0.368-0.542-0.180 Mabs 1.111 0.905 1.111 0.936 0.859 0.728 0.708 0.841 0.782 0.878 1.111 0.904 0.859 0.845 0.644 0.760 0.681 0.899 0.867 0.765 Phase annealing cycle: 9 Beta = 0.21294 Ralpha 0.033 0.148 0.033 0.106 0.159 0.264 0.313 0.156 0.193 0.127 0.033 0.140 0.158 0.171 0.413 0.215 0.314 0.127 0.145 0.227 Nqual -0.882-0.009-0.882 0.401-0.541-0.047-0.519-0.621-0.117-0.316-0.882 0.109 0.516 0.266-0.529-0.416-0.275-0.368-0.524-0.027 Mabs 1.111 0.905 1.111 0.938 0.853 0.746 0.709 0.845 0.802 0.900 1.111 0.905 0.866 0.854 0.654 0.792 0.695 0.899 0.861 0.773 Phase annealing cycle: 10 Beta = 0.23660 Ralpha 0.033 0.148 0.033 0.108 0.150 0.266 0.320 0.168 0.201 0.127 0.033 0.146 0.155 0.166 0.414 0.228 0.316 0.125 0.144 0.213 Nqual -0.882-0.009-0.882 0.213-0.521-0.159-0.470-0.526-0.247-0.360-0.882 0.016 0.520 0.191-0.549-0.565-0.355-0.361-0.566-0.169 Mabs 1.111 0.905 1.111 0.926 0.852 0.736 0.704 0.846 0.800 0.895 1.111 0.905 0.864 0.848 0.653 0.782 0.695 0.902 0.871 0.783 Phase refinement cycle: 1 Ralpha 0.137 0.537 0.137 0.467 0.677 1.035 1.249 0.694 0.806 0.518 0.137 0.544 0.551 0.576 1.516 0.935 1.271 0.589 0.628 0.866 Nqual -0.899 0.150-0.899 0.535-0.436 0.200-0.274-0.346-0.284 0.045-0.899 0.169 0.341 0.238-0.371-0.516-0.303-0.172-0.589-0.189 Mabs 0.771 0.602 0.771 0.620 0.560 0.493 0.462 0.555 0.531 0.601 0.771 0.599 0.595 0.587 0.436 0.506 0.461 0.581 0.571 0.521 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 810089. 0.213 0.067 0.505 0.807 1.247 +++-+ --++- +-+++ --+-+ +++-- +++-- 1953293. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1377857. 0.168 0.713 0.476 0.856 2.933 ++-+- -+--+ ++--+ ----- +-+++ ++--+ 597829. 0.215 -0.426 0.012 0.791 0.489 -+-++ --++- +-+++ ----- ++++- +-+-+ 891993. 0.366 0.073 0.311 0.678 1.413 +---- --+-- -+--+ -+-++ ---++ +-+-+ 265661. 0.458 -0.369 0.302 0.633 0.795 +-+-+ +-+-+ +++-+ -+-+- ----+ +++++ 1328305. 0.285 -0.584 0.613 0.727 0.419 +++++ --++- +-+++ +---+ ++++- +-+-+ 350069. 0.311 -0.484 -0.237 0.710 0.529 ---++ -++++ +++-- ++-++ +-++- -+--+ 1750345. 0.194 0.323 0.423 0.810 1.815 ++-+- -+--+ ----- +--+- -++++ ++--+ 363117. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1815585. 0.211 0.094 0.500 0.803 1.301 +++-+ -+++- +-+++ --+-+ +++++ +++-- 689317. 0.193 0.254 0.296 0.831 1.644 +-+++ +++-+ --+-+ ++-+- -+++- -++++ 1349433. 0.192 0.292 0.296 0.829 1.735 +-+++ +++-+ --+-+ ++-+- -+++- -++++ 455709. 0.477 -0.009 0.266 0.630 1.363 +-+-+ +--++ +++-+ -++-- +-+-+ +++-+ 181393. 0.296 -0.807 0.650 0.721 0.317 +++-+ --+-- -+++- +---+ +--+- ---++ 906965. 0.488 -0.550 -0.541 0.622 0.647 ---++ ----+ --+++ -++++ -+--+ --+-+ 340521. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 1702605. 0.225 -0.734 -0.216 0.773 0.271 -+--+ +--+- +++-+ +--+- +--+- +--++ 124417. 0.323 -0.536 -0.399 0.703 0.494 ---++ -+++- +-+-- -+-+- +---- -++-- 622085. 0.375 -0.524 0.223 0.667 0.556 +-+-+ +++-+ +++-- -+-+- --+-- --++- 1013273. 0.085 -0.325 0.054 1.008 0.475 -+-++ --++- +-+++ ----- -++-- +-+-+ 872061. 0.237 -0.199 -0.248 0.769 0.801 ---++ +++++ +++-- ++-++ +-++- ++--+ 166001. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 830005. 0.442 -0.487 0.115 0.642 0.657 +-+-- +++++ +-++- -+++- -+--- +--++ 2052873. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1875757. 0.218 0.658 0.250 0.805 2.803 +-+++ +++-+ -++-- ++++- --++- -+++- 990177. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 756581. 0.245 -0.476 0.349 0.752 0.470 +++++ +---- --+-- ----+ ++++- ---+- 1685753. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 40157. 0.259 -0.531 0.180 0.734 0.435 +++-+ +--+- --+-- --+++ -+-+- ----- 200785. 0.453 -0.420 0.156 0.640 0.734 +-+-+ ++-+- -++++ +++-- ----- ---+- 170201. 0.476 -0.663 0.135 0.627 0.559 +-+-+ +++-+ +++-- -+-+- ----- --+-- 1135797. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 851005. 0.320 -0.481 0.425 0.705 0.540 ++--+ +---- +++-+ +--+- ---++ ++-++ 303605. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 252273. 0.370 -0.139 -0.015 0.677 1.028 -++-+ -+--- --+-- --++- +++-- +-+-+ 727901. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 872901. 0.189 0.156 0.340 0.808 1.413 +-+++ +++-+ -++-- ++-+- --++- ++-+- 1035749. 0.213 0.191 0.603 0.800 1.516 +++-+ -+++- +-+++ --+-+ ++--+ ++-++ 1465441. 0.188 0.260 0.323 0.813 1.652 +-+++ +++-+ -++-- ++-++ --++- ++-+- 1009445. 0.210 0.161 0.501 0.802 1.444 +++-+ -+++- +-+++ +-+-+ +++++ +++-- 1298669. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 15369. 0.245 -0.476 0.349 0.752 0.470 +++++ +---- --+-- ----+ ++++- ---+- 1466601. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1131949. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 469885. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 80681. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1839241. 0.282 -0.704 0.430 0.726 0.343 +++-- -+-++ ----- +-+-+ +++++ +-+++ 478737. 0.193 0.130 0.476 0.823 1.359 ++--- +++++ -+-+- ----- +---+ ++--+ 410665. 0.138 -0.580 -0.214 0.866 0.275 -+-++ ++--- --+-- --++- -+--+ -+--+ 1227053. 0.289 -0.181 0.423 0.734 0.879 ++--- +++-+ -+-+- +---- +---+ ---++ 289529. 0.199 0.263 0.520 0.825 1.671 +++-+ --++- +-+++ --+-+ +++-- ++--- 1874237. 0.112 0.485 -0.185 0.956 2.172 -+++- +++-+ -+-+- +-+-+ ----+ ++++- 177441. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 719357. 0.248 -0.459 0.363 0.750 0.489 +++++ +---- --+-- ----+ +++-- ---+- 139541. 0.188 0.260 0.323 0.813 1.652 +-+++ +++-+ -++-- ++-++ --++- ++-+- 783749. 0.228 -0.735 -0.152 0.775 0.274 -+--+ +--+- +++-+ +-+-- +--+- +--++ 664841. 0.150 -0.250 0.033 0.860 0.639 +--+- --++- +---- +++++ ---++ --+-- 718581. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 296533. 0.231 -0.409 0.371 0.776 0.523 +-+++ +++++ --+-- -+-+- -+++- +++++ 813081. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1482665. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 241721. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1681421. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1323157. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 1292065. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 1180021. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 92485. 0.099 0.007 0.054 0.959 1.015 -+-++ --++- +-+++ ----- -++-- +-+-+ 695237. 0.245 -0.476 0.349 0.752 0.470 +++++ +---- --+-- ----+ ++++- ---+- 1330473. 0.213 0.191 0.603 0.800 1.516 +++-+ -+++- +-+++ --+-+ ++--+ ++-++ 2060581. 0.194 0.323 0.423 0.810 1.815 ++-+- -+--+ ----- +--+- -++++ ++--+ 27421. 0.231 -0.301 0.435 0.764 0.652 +-+++ -++-+ --+-+ -+-+- -+++- +++++ 1074865. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1816769. 0.187 -0.029 -0.045 0.808 1.035 -+--+ --+-- -+++- +-+-- ----- -+++- 1705801. 0.248 -0.459 0.363 0.750 0.489 +++++ +---- --+-- ----+ +++-- ---+- 258413. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1942353. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 603709. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1379909. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1092493. 0.455 -0.481 0.446 0.634 0.675 +-+++ +++++ ++--- +++++ --++- +++++ 49029. 0.259 -0.531 0.180 0.734 0.435 +++-+ +--+- --+-- --+++ -+-+- ----- 295001. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1509021. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 173189. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1617613. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1482997. 0.313 -0.586 0.371 0.705 0.445 +--+- -+--- -+-++ ++--+ ++++- ++--+ 1708153. 0.186 0.232 0.323 0.818 1.583 +-+++ +++-+ -++-- ++-++ --++- ++-+- 1667133. 0.245 -0.476 0.349 0.752 0.470 +++++ +---- --+-- ----+ ++++- ---+- 1123529. 0.130 -0.718 0.265 0.875 0.184 ++-+- +++++ +--++ +-+-- +++++ ++--- 135421. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1228397. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1756857. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 123529. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 152157. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1233725. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1068201. 0.188 0.260 0.323 0.813 1.652 +-+++ +++-+ -++-- ++-++ --++- ++-+- 1212533. 0.220 0.324 0.403 0.788 1.844 +++++ --++- +-+++ +-+-+ ++-++ +++-- 571681. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 480629. 0.199 0.263 0.520 0.825 1.671 +++-+ --++- +-+++ --+-+ +++-- ++--- 953197. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 772361. 0.186 0.248 0.323 0.816 1.622 +-+++ +++-+ -++-- ++-++ --++- ++-+- 1923669. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 916805. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 731289. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1354417. 0.194 0.323 0.423 0.810 1.815 ++-+- -+--+ ----- +--+- -++++ ++--+ 170401. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1035741. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1199129. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 872941. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1709113. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1517285. 0.130 -0.718 0.265 0.875 0.184 ++-+- +++++ +--++ +-+-- +++++ ++--- 84437. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 1165513. 0.193 0.254 0.296 0.831 1.644 +-+++ +++-+ --+-+ ++-+- -+++- -++++ 219517. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 344325. 0.193 0.254 0.296 0.831 1.644 +-+++ +++-+ --+-+ ++-+- -+++- -++++ 477149. 0.186 -0.576 -0.339 0.799 0.326 -++-- -+-++ ----- +-+++ -+-++ --+++ 1721625. 0.242 -0.418 0.348 0.757 0.526 +++++ +---- --+-- ----+ +++-- --++- 1572253. 0.380 -0.395 0.444 0.668 0.688 +++-+ ++--- --+-- --+++ +++++ +-+-+ 1045101. 0.085 -0.325 0.054 1.008 0.475 -+-++ --++- +-+++ ----- -++-- +-+-+ 1204109. 0.085 -0.325 0.054 1.008 0.475 -+-++ --++- +-+++ ----- -++-- +-+-+ 113441. 0.129 -0.719 0.419 0.871 0.182 +++++ ++-+- +++-+ +-+++ ---++ +++++ 883245. 0.117 0.370 0.094 0.946 1.858 -+--+ --++- +-+++ ----- -++-- ++--+ 858777. 0.186 -0.576 -0.339 0.799 0.326 -++-- -+-++ ----- +-+++ -+-++ --+++ 738873. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1031201. 0.085 -0.325 0.054 1.008 0.475 -+-++ --++- +-+++ ----- -++-- +-+-+ 1341781. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 77765. 0.032 -0.961 0.650 1.097 0.032* +++++ --+-- -+++- +---+ +--+- ---++ 2055245. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1071101. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1303673. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 633633. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 416933. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 992701. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 2084665. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 391669. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1336625. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 268521. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 178949. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1155833. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1632849. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1728833. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1730985. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1526053. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 813869. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1677361. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 398209. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 688705. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 705745. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 394497. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ 1998393. 0.032 -0.961 0.650 1.097 0.032 +++++ --+-- -+++- +---+ +--+- ---++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 53 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 48 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 5 0.280 - 0.300 2 0.300 - 0.320 1 0.320 - 0.340 3 0.340 - 0.360 1 0.360 - 0.380 3 0.380 - 0.400 1 0.400 - 0.420 4 0.420 - 0.440 3 0.440 - 0.460 4 0.460 - 0.480 16 0.480 - 0.500 7 0.500 - 0.520 0 0.520 - 0.540 13 0.540 - 0.560 5 0.560 - 0.580 2 0.580 - 0.600 0 0.600 - 9.999 85 256. Phase sets refined - best is code 77765. with CFOM = 0.0318 0.4 seconds elapsed time Tangent expanded to 477 out of 477 E greater than 1.200 Highest memory used = 2034 / 2257 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 2 8 GRID -5.000 -2 -2 5.000 2 2 E-Fourier for 2008lsh083 in P2(1)/n Maximum = 275.66, minimum = -74.91 highest memory used = 8714 / 5203 0.0 seconds elapsed time Peak list optimization RE = 0.146 for 13 surviving atoms and 477 E-values Highest memory used = 1529 / 4293 0.0 seconds elapsed time E-Fourier for 2008lsh083 in P2(1)/n Maximum = 286.40, minimum = -80.50 highest memory used = 8714 / 5203 0.0 seconds elapsed time Peak list optimization RE = 0.140 for 13 surviving atoms and 477 E-values Highest memory used = 1529 / 4293 0.0 seconds elapsed time E-Fourier for 2008lsh083 in P2(1)/n Maximum = 287.51, minimum = -69.12 highest memory used = 8714 / 5203 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 15 2 19 4 1 6 8 18 9 16 14 10 5 7 12 13 11 17 3 17 7 Atom Peak x y z SOF Height Distances and Angles 1 288. 0.6677 0.1359 0.2568 1.000 0.62 0 4 1.208 0 14 1.916 107.4 0 18 1.360 93.4 42.1 2 287. 0.6077 0.3373 0.1372 1.000 1.38 0 4 1.186 0 15 1.029 113.3 3 283. 0.7068 0.6989 0.5182 1.000 2.03 0 11 1.184 0 17 1.819 147.1 4 275. 0.6100 0.3098 0.2138 1.000 1.02 0 1 1.208 0 2 1.186 125.1 0 8 1.497 118.0 116.8 0 15 1.852 109.6 30.7 122.9 0 18 1.873 46.5 163.0 74.2 154.4 5 252. 0.6567 0.4154 0.4025 1.000 1.06 0 10 1.352 0 11 1.401 126.7 0 14 0.986 117.3 113.8 0 16 1.009 101.4 99.3 50.3 0 18 1.792 79.6 153.3 44.2 77.5 6 226. 0.4428 0.6582 0.2070 1.000 1.16 0 8 1.424 0 9 1.390 118.0 0 19 1.049 122.7 116.3 7 218. 0.3996 0.8990 0.3344 1.000 1.29 0 9 1.368 0 12 1.324 121.6 2 17 1.686 119.0 119.3 8 217. 0.5395 0.5142 0.2606 1.000 1.11 0 4 1.497 0 6 1.424 115.2 0 10 1.421 122.2 122.6 9 215. 0.3732 0.8493 0.2467 1.000 1.24 0 6 1.390 0 7 1.368 120.3 10 207. 0.5665 0.5581 0.3522 1.000 1.13 0 5 1.352 0 8 1.421 121.9 0 12 1.435 124.6 113.4 0 14 2.006 25.9 96.4 149.7 0 16 1.840 32.5 95.6 145.2 25.0 11 196. 0.7291 0.5020 0.4797 1.000 1.60 0 3 1.184 0 5 1.401 123.9 0 13 1.498 122.6 113.5 0 14 2.012 150.4 26.6 87.0 0 16 1.854 136.0 32.5 94.2 24.9 12 178. 0.4882 0.7619 0.3843 1.000 1.23 0 7 1.324 0 10 1.435 124.0 13 165. 0.8368 0.3164 0.5113 1.000 1.55 0 11 1.498 14 67. 0.6926 0.2574 0.3757 1.000 0.82 0 1 1.916 0 5 0.986 129.6 0 10 2.006 93.0 36.8 0 11 2.012 160.5 39.6 75.5 0 16 0.848 94.0 66.3 66.5 67.1 0 18 1.286 45.2 103.4 72.9 139.9 119.5 15 63. 0.6943 0.3938 0.1190 1.000 2.25 0 2 1.029 0 4 1.852 36.0 16 56. 0.7263 0.4049 0.3634 1.000 1.64 0 5 1.009 0 10 1.840 46.1 0 11 1.854 48.2 83.5 0 14 0.848 63.4 88.5 88.0 0 18 1.856 70.5 67.0 113.8 37.1 17 54. 0.6758 0.8456 0.6216 1.000 1.99 0 3 1.819 1 7 1.686 143.1 18 51. 0.5974 0.1642 0.3245 1.000 0.00 0 1 1.360 0 4 1.873 40.1 0 5 1.792 114.1 106.4 0 14 1.286 92.8 106.3 32.3 0 16 1.856 82.3 85.0 32.0 23.4 19 50. 0.4413 0.6750 0.1390 1.000 1.46 0 6 1.049 Atom Code x y z Height Symmetry transformation 7 1 0.6004 1.1010 0.6656 2.25 1.0000-X 2.0000-Y 1.0000-Z 17 2 0.3242 1.1544 0.3784 1.55 1.0000-X 2.0000-Y 1.0000-Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 18:07:06 Total elapsed time: 0.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++