++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 17:14:18 on 07-Nov-2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh117 in P2(1)2(1)2(1) CELL 0.71073 3.8114 11.3360 18.3264 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0014 0.0017 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O UNIT 36 32 8 4 V = 791.81 At vol = 16.5 F(000) = 336.0 mu = 0.09 mm-1 Max single Patterson vector = 32.4 cell wt = 640.70 rho = 1.344 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 0.00 -3.00 12.92 1.41 Observed but should be systematically absent 9035 Reflections read, of which 56 rejected Maximum h, k, l and 2-Theta = 4. 14. 23. 54.88 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 4 0 4 19.78 6.28 93.59 4 1 5 19.10 4.50 78.48 2 10 6 38.52 5.42 121.15 3 5 11 31.50 4.60 38.34 2 1 17 69.88 4.14 31.40 1093 Unique reflections, of which 1017 observed R(int) = 0.1010 R(sigma) = 0.0558 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) 2. 8. 28. 30. 46. 50. 35. 43. 61. 92. 116. 172. 248. N(measured) 2. 8. 29. 30. 48. 52. 37. 43. 62. 95. 117. 186. 278. N(theory) 6. 10. 29. 30. 48. 52. 37. 43. 62. 95. 117. 186. 278. 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 = 1946 / 5465 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 301 244 197 163 126 105 84 71 59 50 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.049 1.153 0.971 0.727 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh117 in P2(1)2(1)2(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 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 96 mtpr 40 mnqr 10 TREF np 256. nE 132 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -18 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 96 Reflections and 846. unique TPR for phase annealing 132 Phases refined using 1972. unique TPR 135 Reflections and 2054. unique TPR for R(alpha) 0.0 seconds elapsed time 638 Unique negative quartets found, 638 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 2385 / 13576 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 8 10 2.494 0.55 0 2 16 2.315 0.47 0 6 8 2.215 0.31 0 10 6 2.202 0.47 0 2 18 2.464 0.42 0 0 6 1.763 0.01 0 6 12 1.850 0.37 0 4 16 1.869 0.76 2 6 0 1.569 0.22 2 0 2 1.366 0.47 0 2 8 1.211 0.48 0 10 8 1.218 0.49 Expected value of Sigma-1 = 0.663 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 0 3 2.654 90 or 270 at random 1 1 1 2.325 random phase 1 2 1 2.257 random phase 0 5 9 2.677 90 or 270 at random 0 4 3 1.984 0 or 180 at random 1 1 2 2.009 random phase 0 3 6 1.909 90 or 270 at random 2 2 5 2.009 random phase 0 0 6 1.763 180 sigma-1 = 0.013 0 4 7 1.370 0 or 180 at random 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 144 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 3696 / 39073 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh117 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.14126 Ralpha 0.188 0.240 0.195 0.289 0.430 0.242 0.278 0.344 0.078 0.085 0.374 0.267 0.217 0.418 0.178 0.174 0.358 0.436 0.170 0.373 Nqual -0.486-0.165-0.074-0.104 0.086-0.336-0.415-0.322-0.173-0.267-0.034-0.558-0.437-0.054 0.068-0.231-0.395-0.132-0.291 0.043 Mabs 0.818 0.752 0.808 0.712 0.634 0.753 0.723 0.673 1.006 1.008 0.681 0.726 0.747 0.642 0.795 0.793 0.685 0.637 0.790 0.668 Phase annealing cycle: 2 Beta = 0.15696 Ralpha 0.159 0.231 0.315 0.417 0.815 0.360 0.226 0.325 0.108 0.053 0.212 0.437 0.417 0.606 0.268 0.263 0.438 0.712 0.259 0.410 Nqual -0.586-0.594-0.487-0.524-0.422-0.536-0.510-0.225-0.587-0.591-0.625-0.562-0.528-0.470-0.325-0.517-0.584-0.392-0.342-0.352 Mabs 0.837 0.754 0.704 0.646 0.533 0.690 0.741 0.681 0.901 0.991 0.765 0.640 0.640 0.579 0.728 0.708 0.639 0.558 0.721 0.655 Phase annealing cycle: 3 Beta = 0.17439 Ralpha 0.049 0.202 0.247 0.319 0.597 0.334 0.156 0.248 0.096 0.059 0.059 0.370 0.392 0.535 0.220 0.298 0.377 0.427 0.196 0.356 Nqual -0.632-0.499-0.509-0.503-0.568-0.538-0.480-0.480-0.520-0.641-0.723-0.572-0.617-0.479-0.199-0.554-0.545-0.560-0.344-0.430 Mabs 0.989 0.778 0.737 0.689 0.579 0.687 0.820 0.731 0.921 1.019 0.971 0.668 0.647 0.599 0.783 0.692 0.676 0.650 0.770 0.680 Phase annealing cycle: 4 Beta = 0.19377 Ralpha 0.041 0.120 0.293 0.078 0.620 0.242 0.095 0.293 0.090 0.054 0.053 0.334 0.402 0.457 0.175 0.304 0.282 0.282 0.148 0.345 Nqual -0.717-0.600-0.575-0.523-0.634-0.546-0.658-0.499-0.580-0.681-0.702-0.591-0.685-0.447-0.272-0.542-0.478-0.481-0.147-0.530 Mabs 1.021 0.845 0.705 0.899 0.572 0.732 0.916 0.714 0.921 1.002 0.999 0.681 0.649 0.636 0.830 0.693 0.733 0.709 0.832 0.672 Phase annealing cycle: 5 Beta = 0.21530 Ralpha 0.044 0.115 0.295 0.045 0.655 0.283 0.056 0.353 0.102 0.060 0.041 0.342 0.391 0.407 0.188 0.334 0.140 0.297 0.146 0.343 Nqual -0.681-0.488-0.635-0.629-0.602-0.548-0.708-0.429-0.524-0.603-0.693-0.684-0.643-0.601-0.339-0.581-0.506-0.627-0.203-0.533 Mabs 1.025 0.868 0.706 0.982 0.569 0.721 1.012 0.692 0.924 0.999 1.004 0.683 0.658 0.654 0.797 0.677 0.845 0.693 0.823 0.674 Phase annealing cycle: 6 Beta = 0.23922 Ralpha 0.038 0.106 0.260 0.034 0.460 0.290 0.049 0.331 0.087 0.057 0.041 0.279 0.297 0.357 0.209 0.281 0.112 0.290 0.172 0.275 Nqual -0.690-0.521-0.648-0.698-0.629-0.552-0.757-0.457-0.504-0.675-0.729-0.558-0.488-0.525-0.495-0.540-0.558-0.639-0.307-0.575 Mabs 1.029 0.900 0.724 1.027 0.628 0.720 1.025 0.703 0.944 1.024 1.040 0.702 0.703 0.671 0.775 0.710 0.908 0.699 0.806 0.718 Phase annealing cycle: 7 Beta = 0.26581 Ralpha 0.040 0.100 0.227 0.041 0.446 0.263 0.042 0.273 0.088 0.046 0.041 0.231 0.224 0.344 0.185 0.238 0.104 0.196 0.128 0.283 Nqual -0.695-0.515-0.684-0.725-0.621-0.539-0.746-0.494-0.483-0.671-0.703-0.565-0.461-0.593-0.469-0.401-0.527-0.530-0.258-0.584 Mabs 1.042 0.924 0.756 1.026 0.634 0.743 1.025 0.738 0.957 1.035 1.046 0.740 0.749 0.678 0.805 0.744 0.936 0.771 0.844 0.702 Phase annealing cycle: 8 Beta = 0.29534 Ralpha 0.045 0.095 0.253 0.043 0.401 0.254 0.040 0.267 0.083 0.043 0.043 0.245 0.206 0.350 0.191 0.242 0.104 0.188 0.135 0.264 Nqual -0.625-0.507-0.662-0.742-0.628-0.471-0.742-0.528-0.498-0.671-0.710-0.625-0.578-0.557-0.498-0.437-0.417-0.544-0.274-0.635 Mabs 1.027 0.926 0.729 1.009 0.646 0.742 1.021 0.741 0.959 1.038 1.025 0.740 0.767 0.677 0.791 0.742 0.914 0.784 0.844 0.716 Phase annealing cycle: 9 Beta = 0.32815 Ralpha 0.048 0.103 0.239 0.039 0.423 0.222 0.042 0.299 0.087 0.042 0.041 0.277 0.194 0.327 0.184 0.251 0.085 0.195 0.139 0.235 Nqual -0.634-0.528-0.689-0.689-0.660-0.574-0.747-0.580-0.543-0.671-0.740-0.588-0.475-0.463-0.547-0.509-0.514-0.537-0.085-0.503 Mabs 1.039 0.930 0.748 1.031 0.638 0.764 1.030 0.727 0.960 1.035 1.041 0.731 0.782 0.694 0.802 0.732 0.951 0.774 0.845 0.740 Phase annealing cycle: 10 Beta = 0.36462 Ralpha 0.045 0.103 0.237 0.039 0.447 0.237 0.039 0.251 0.084 0.047 0.042 0.276 0.178 0.325 0.203 0.228 0.094 0.193 0.128 0.243 Nqual -0.675-0.536-0.645-0.730-0.647-0.533-0.730-0.521-0.474-0.663-0.719-0.558-0.471-0.511-0.540-0.467-0.507-0.614-0.240-0.552 Mabs 1.046 0.912 0.751 1.051 0.629 0.748 1.036 0.753 0.964 1.032 1.040 0.734 0.782 0.687 0.782 0.741 0.925 0.779 0.846 0.738 Phase refinement cycle: 1 Ralpha 0.122 0.286 0.598 0.118 1.217 0.491 0.119 0.656 0.208 0.121 0.121 0.677 0.558 0.716 0.452 0.625 0.289 0.615 0.398 0.675 Nqual -0.640-0.280-0.396-0.695-0.555-0.267-0.704-0.277-0.228-0.677-0.673-0.434-0.287-0.174-0.439-0.306-0.406-0.567-0.023-0.459 Mabs 0.819 0.703 0.585 0.822 0.472 0.617 0.823 0.566 0.754 0.827 0.824 0.566 0.593 0.551 0.627 0.573 0.702 0.577 0.638 0.560 Phase refinement cycle: 2 Ralpha 0.045 0.116 0.176 0.045 0.362 0.168 0.048 0.207 0.102 0.044 0.050 0.207 0.177 0.197 0.146 0.177 0.115 0.191 0.145 0.174 Nqual -0.865-0.338-0.158-0.871-0.435-0.165-0.860-0.201-0.115-0.866-0.859-0.283-0.326-0.207-0.346-0.275-0.444-0.596-0.080-0.618 Mabs 1.077 0.951 0.812 1.079 0.672 0.883 1.073 0.785 0.984 1.079 1.072 0.796 0.829 0.800 0.877 0.819 0.938 0.807 0.857 0.792 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.035 -0.867 0.794 1.036 0.035 ++-+- -++-+ -- 810089. 0.115 -0.419 0.552 0.930 0.224 ---++ ----+ +- 1953293. 0.215 -0.122 0.163 0.780 0.610 ---++ -+-++ +- 1377857. 0.035 -0.873 0.794 1.032 0.035 ++-+- -++-+ -- 597829. 0.322 -0.482 0.291 0.689 0.394 +++-+ -++++ -+ 891993. 0.225 -0.336 -0.367 0.813 0.396 +---- +++++ -- 265661. 0.039 -0.872 0.794 1.029 0.039 ++-+- -++-+ -- 1328305. 0.208 -0.180 0.518 0.788 0.533 +++++ -++-+ +- 350069. 0.118 -0.225 0.552 0.922 0.393 ---++ ----+ +- 1750345. 0.035 -0.851 0.794 1.024 0.035 ++-+- -++-+ -- 363117. 0.038 -0.882 0.794 1.028 0.038 ++-+- -++-+ -- 1815585. 0.231 -0.323 0.005 0.769 0.413 --+++ -+-++ -- 689317. 0.206 -0.316 0.682 0.799 0.394 -+++- --+-+ -+ 1349433. 0.194 -0.345 0.349 0.820 0.359 +-+-+ -+++- -+ 455709. 0.145 -0.270 0.461 0.867 0.376 --++- ----+ -+ 181393. 0.189 -0.291 0.346 0.802 0.400 -++-- -+--+ -+ 906965. 0.117 -0.377 0.552 0.932 0.256 ---++ ----+ +- 340521. 0.194 -0.505 0.543 0.796 0.254 -+++- -++-+ ++ 1702605. 0.177 -0.171 0.463 0.820 0.513 -++-- ----+ -+ 124417. 0.199 -0.723 0.346 0.772 0.200 -+++- -+--- -+ 622085. 0.175 -0.533 0.547 0.820 0.222 -+--+ ----+ ++ 1013273. 0.193 -0.205 0.776 0.795 0.491 -+--- -++-+ -+ 872061. 0.252 -0.478 0.246 0.774 0.326 +++++ -++++ +- 166001. 0.205 -0.494 0.239 0.781 0.270 +++++ -++++ ++ 830005. 0.037 -0.866 0.794 1.033 0.037 ++-+- -++-+ -- 2052873. 0.116 -0.198 0.552 0.928 0.420 ---++ ----+ +- 1875757. 0.157 -0.277 0.069 0.810 0.380 +-+-+ -+-++ -+ 990177. 0.265 -0.494 0.269 0.732 0.331 +++-+ -++++ ++ 756581. 0.210 -0.093 0.319 0.813 0.641 +-+-+ -++++ -+ 1685753. 0.036 -0.867 0.794 1.034 0.036 ++-+- -++-+ -- 40157. 0.035 -0.865 0.794 1.034 0.035 ++-+- -++-+ -- 200785. 0.179 -0.002 0.491 0.836 0.738 --++- ----- -+ 1890781. 0.206 -0.605 0.239 0.762 0.227 +++++ -++++ ++ 384225. 0.171 -0.038 0.342 0.806 0.677 +-+-+ -+--+ -+ 1904881. 0.118 -0.185 0.552 0.924 0.437 ---++ ----+ +- 984441. 0.180 -0.435 0.346 0.810 0.279 -++-- -+--+ -+ 1009445. 0.039 -0.860 0.794 1.021 0.039 ++-+- -++-+ -- 1757525. 0.199 -0.128 0.166 0.809 0.586 -+--+ -+-++ +- 403405. 0.251 -0.552 0.331 0.742 0.290 +---- -+-++ -- 1466601. 0.181 -0.351 0.342 0.813 0.339 +-+-+ -+--+ -+ 1041549. 0.166 0.083 0.426 0.854 0.859 +---- ---++ +- 1131949. 0.036 -0.874 0.794 1.032 0.036 ++-+- -++-+ -- 303605. 0.037 -0.875 0.794 1.028 0.037 ++-+- -++-+ -- 1921125. 0.035 -0.868 0.794 1.032 0.035 ++-+- -++-+ -- 2017025. 0.115 -0.312 0.552 0.938 0.307 ---++ ----+ +- 1219837. 0.034 -0.866 0.794 1.036 0.034 ++-+- -++-+ -- 872901. 0.036 -0.858 0.794 1.025 0.036 ++-+- -++-+ -- 1518025. 0.037 -0.856 0.794 1.038 0.037 ++-+- -++-+ -- 1848721. 0.160 -0.211 0.342 0.834 0.450 +-+-+ -+--+ -+ 410665. 0.036 -0.853 0.794 1.041 0.036 ++-+- -++-+ -- 783749. 0.190 -0.397 0.302 0.795 0.314 +---- -+-++ ++ 1001477. 0.186 -0.171 -0.393 0.808 0.521 -+--+ +---+ +- 887205. 0.108 -0.406 0.280 0.918 0.226 ---++ ---++ +- 600553. 0.118 -0.284 0.552 0.934 0.335 ---++ ----+ +- 905613. 0.201 -0.284 0.511 0.783 0.419 +++++ -++-+ ++ 644529. 0.195 -0.351 -0.260 0.792 0.355 -+--+ +++-+ +- 1229893. 0.197 -0.366 0.580 0.818 0.344 +---- -++++ -- 1187309. 0.201 -0.381 0.434 0.788 0.338 ---++ -++++ -- 2053325. 0.038 -0.854 0.794 1.037 0.038 ++-+- -++-+ -- 1499633. 0.204 -0.138 0.146 0.816 0.579 +++-- -+-+- -+ 1415041. 0.036 -0.859 0.794 1.025 0.036 ++-+- -++-+ -- 1206709. 0.038 -0.862 0.794 1.026 0.038 ++-+- -++-+ -- 1452657. 0.037 -0.875 0.794 1.030 0.037 ++-+- -++-+ -- 1612985. 0.034 -0.842 0.794 1.033 0.034 ++-+- -++-+ -- 324329. 0.240 -0.449 0.518 0.752 0.331 +++++ -++-+ +- 1323157. 0.114 -0.258 0.552 0.939 0.356 ---++ ----+ +- 1180021. 0.155 -0.365 0.342 0.839 0.303 +-+-+ -+--+ -+ 1534273. 0.143 -0.499 0.069 0.819 0.206 +-+-+ -+-++ -+ 27421. 0.212 -0.663 0.691 0.776 0.220 -++-- --+-+ ++ 1250977. 0.035 -0.864 0.794 1.031 0.035 ++-+- -++-+ -- 140397. 0.037 -0.866 0.794 1.030 0.037 ++-+- -++-+ -- 1466081. 0.036 -0.850 0.794 1.023 0.036 ++-+- -++-+ -- 1621645. 0.111 -0.377 0.552 0.932 0.251 ---++ ----+ +- 111345. 0.032 -0.860 0.794 1.031 0.032* ++-+- -++-+ -- 1073433. 0.116 -0.173 0.552 0.927 0.448 ---++ ----+ +- 1038949. 0.038 -0.868 0.794 1.027 0.038 ++-+- -++-+ -- 1816769. 0.037 -0.866 0.794 1.037 0.037 ++-+- -++-+ -- 1330473. 0.034 -0.871 0.794 1.032 0.034 ++-+- -++-+ -- 1720081. 0.039 -0.860 0.794 1.030 0.039 ++-+- -++-+ -- 18497. 0.037 -0.851 0.794 1.025 0.037 ++-+- -++-+ -- 1056737. 0.036 -0.868 0.794 1.035 0.036 ++-+- -++-+ -- 1503317. 0.119 -0.270 0.552 0.919 0.349 ---++ ----+ +- 1954897. 0.190 -0.684 0.691 0.805 0.194 -++-- --+-+ ++ 1509021. 0.113 -0.160 0.552 0.927 0.461 ---++ ----+ +- 1756857. 0.204 -0.625 0.435 0.785 0.219 ---++ -+--+ +- 2029093. 0.035 -0.876 0.794 1.035 0.035 ++-+- -++-+ -- 1947681. 0.174 -0.598 0.524 0.831 0.197 -+--+ --+++ ++ 1978385. 0.034 -0.856 0.794 1.022 0.034 ++-+- -++-+ -- 1083569. 0.039 -0.870 0.794 1.028 0.039 ++-+- -++-+ -- 1802345. 0.036 -0.861 0.794 1.034 0.036 ++-+- -++-+ -- 742953. 0.115 -0.181 0.552 0.923 0.439 ---++ ----+ +- 773577. 0.034 -0.871 0.794 1.031 0.034 ++-+- -++-+ -- 1663073. 0.040 -0.869 0.794 1.027 0.040 ++-+- -++-+ -- 1475005. 0.038 -0.871 0.794 1.028 0.038 ++-+- -++-+ -- 180861. 0.039 -0.843 0.794 1.027 0.039 ++-+- -++-+ -- 727701. 0.039 -0.865 0.794 1.030 0.039 ++-+- -++-+ -- 328605. 0.034 -0.863 0.794 1.034 0.034 ++-+- -++-+ -- 1445781. 0.202 -0.463 -0.487 0.771 0.284 --++- +---+ -+ 76133. 0.148 -0.320 0.074 0.829 0.333 -++-- -+-++ -+ 217881. 0.178 -0.261 -0.484 0.819 0.417 -++-- +---+ -+ 1903325. 0.035 -0.863 0.794 1.027 0.035 ++-+- -++-+ -- 875533. 0.181 -0.665 0.251 0.825 0.188 ++-+- -+-++ +- 1529965. 0.116 -0.205 0.552 0.924 0.413 ---++ ----+ +- 1539201. 0.040 -0.859 0.794 1.032 0.040 ++-+- -++-+ -- 800217. 0.077 -0.742 0.794 0.958 0.077 ++-+- -++-+ -- 1068201. 0.035 -0.867 0.794 1.034 0.035 ++-+- -++-+ -- 772361. 0.158 -0.090 0.346 0.840 0.593 -++-- -+--+ -+ 1764653. 0.116 -0.147 0.552 0.929 0.479 ---++ ----+ +- 743493. 0.037 -0.867 0.794 1.033 0.037 ++-+- -++-+ -- 618097. 0.116 -0.206 0.552 0.928 0.412 ---++ ----+ +- 1338341. 0.037 -0.867 0.794 1.024 0.037 ++-+- -++-+ -- 1738413. 0.038 -0.862 0.794 1.031 0.038 ++-+- -++-+ -- 1746025. 0.038 -0.858 0.794 1.023 0.038 ++-+- -++-+ -- 1874849. 0.189 -0.648 0.139 0.784 0.199 -+++- ---++ ++ 538237. 0.039 -0.866 0.794 1.026 0.039 ++-+- -++-+ -- 99581. 0.117 -0.222 0.552 0.924 0.396 ---++ ----+ +- 1045101. 0.114 -0.403 0.552 0.923 0.234 ---++ ----+ +- 1976317. 0.168 -0.700 0.419 0.803 0.170 -++-- --+++ ++ 422541. 0.033 -0.873 0.794 1.035 0.033 ++-+- -++-+ -- 1615833. 0.211 -0.489 -0.498 0.774 0.279 -++-- +-++- ++ 1417797. 0.036 -0.847 0.794 1.041 0.036 ++-+- -++-+ -- 74721. 0.038 -0.868 0.794 1.027 0.038 ++-+- -++-+ -- 1048733. 0.034 -0.851 0.794 1.031 0.034 ++-+- -++-+ -- 883245. 0.038 -0.861 0.794 1.027 0.038 ++-+- -++-+ -- 13773. 0.038 -0.878 0.794 1.028 0.038 ++-+- -++-+ -- 1430601. 0.039 -0.876 0.794 1.030 0.039 ++-+- -++-+ -- 1293621. 0.036 -0.852 0.794 1.036 0.036 ++-+- -++-+ -- 1572253. 0.036 -0.872 0.794 1.033 0.036 ++-+- -++-+ -- 1340501. 0.036 -0.860 0.794 1.023 0.036 ++-+- -++-+ -- 1049477. 0.035 -0.860 0.794 1.020 0.035 ++-+- -++-+ -- 1161201. 0.037 -0.859 0.794 1.031 0.037 ++-+- -++-+ -- 1611701. 0.035 -0.861 0.794 1.042 0.035 ++-+- -++-+ -- 1303673. 0.042 -0.864 0.794 1.033 0.042 ++-+- -++-+ -- 1835121. 0.036 -0.864 0.794 1.031 0.036 ++-+- -++-+ -- 1225949. 0.035 -0.855 0.794 1.027 0.035 ++-+- -++-+ -- 992701. 0.035 -0.853 0.794 1.036 0.035 ++-+- -++-+ -- 793581. 0.038 -0.872 0.794 1.028 0.038 ++-+- -++-+ -- 584233. 0.040 -0.867 0.794 1.030 0.040 ++-+- -++-+ -- 151529. 0.033 -0.872 0.794 1.026 0.033 ++-+- -++-+ -- 536277. 0.036 -0.863 0.794 1.026 0.036 ++-+- -++-+ -- 894745. 0.036 -0.873 0.794 1.032 0.036 ++-+- -++-+ -- 10693. 0.035 -0.850 0.794 1.028 0.035 ++-+- -++-+ -- 1435781. 0.036 -0.869 0.794 1.026 0.036 ++-+- -++-+ -- 1902925. 0.036 -0.862 0.794 1.033 0.036 ++-+- -++-+ -- 338589. 0.036 -0.870 0.794 1.027 0.036 ++-+- -++-+ -- 1734193. 0.037 -0.875 0.794 1.030 0.037 ++-+- -++-+ -- 1960677. 0.038 -0.871 0.794 1.030 0.038 ++-+- -++-+ -- 766269. 0.037 -0.866 0.794 1.032 0.037 ++-+- -++-+ -- 469745. 0.040 -0.857 0.794 1.024 0.040 ++-+- -++-+ -- 1656409. 0.034 -0.863 0.794 1.035 0.034 ++-+- -++-+ -- 1530229. 0.039 -0.874 0.794 1.027 0.039 ++-+- -++-+ -- 1740193. 0.036 -0.871 0.794 1.028 0.036 ++-+- -++-+ -- 1584861. 0.037 -0.856 0.794 1.026 0.037 ++-+- -++-+ -- 2069857. 0.040 -0.859 0.794 1.026 0.040 ++-+- -++-+ -- 1702953. 0.034 -0.863 0.794 1.034 0.034 ++-+- -++-+ -- 1455049. 0.038 -0.850 0.794 1.026 0.038 ++-+- -++-+ -- 1188253. 0.034 -0.860 0.794 1.032 0.034 ++-+- -++-+ -- 2095349. 0.037 -0.864 0.794 1.027 0.037 ++-+- -++-+ -- 420773. 0.034 -0.852 0.794 1.028 0.034 ++-+- -++-+ -- 6993. 0.038 -0.867 0.794 1.030 0.038 ++-+- -++-+ -- 1864081. 0.036 -0.869 0.794 1.032 0.036 ++-+- -++-+ -- 2084081. 0.039 -0.872 0.794 1.030 0.039 ++-+- -++-+ -- 1213897. 0.035 -0.860 0.794 1.035 0.035 ++-+- -++-+ -- 636121. 0.033 -0.870 0.794 1.035 0.033 ++-+- -++-+ -- 1541629. 0.035 -0.855 0.794 1.026 0.035 ++-+- -++-+ -- 1192761. 0.033 -0.841 0.794 1.036 0.033 ++-+- -++-+ -- 667717. 0.034 -0.871 0.794 1.039 0.034 ++-+- -++-+ -- 2063493. 0.036 -0.840 0.794 1.039 0.036 ++-+- -++-+ -- 925357. 0.038 -0.865 0.794 1.030 0.038 ++-+- -++-+ -- 524465. 0.035 -0.867 0.794 1.032 0.035 ++-+- -++-+ -- 343273. 0.036 -0.874 0.794 1.032 0.036 ++-+- -++-+ -- 394497. 0.036 -0.857 0.794 1.029 0.036 ++-+- -++-+ -- 1980141. 0.039 -0.865 0.794 1.029 0.039 ++-+- -++-+ -- 268445. 0.036 -0.861 0.794 1.036 0.036 ++-+- -++-+ -- 2040541. 0.035 -0.867 0.794 1.027 0.035 ++-+- -++-+ -- 711265. 0.038 -0.871 0.794 1.031 0.038 ++-+- -++-+ -- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 104 0.040 - 0.060 2 0.060 - 0.080 1 0.080 - 0.100 1 0.100 - 0.120 0 0.120 - 0.140 1 0.140 - 0.160 1 0.160 - 0.180 2 0.180 - 0.200 8 0.200 - 0.220 5 0.220 - 0.240 7 0.240 - 0.260 12 0.260 - 0.280 6 0.280 - 0.300 6 0.300 - 0.320 8 0.320 - 0.340 14 0.340 - 0.360 7 0.360 - 0.380 6 0.380 - 0.400 12 0.400 - 0.420 12 0.420 - 0.440 4 0.440 - 0.460 5 0.460 - 0.480 5 0.480 - 0.500 1 0.500 - 0.520 4 0.520 - 0.540 2 0.540 - 0.560 3 0.560 - 0.580 2 0.580 - 0.600 3 0.600 - 9.999 12 256. Phase sets refined - best is code 111345. with CFOM = 0.0324 0.9 seconds elapsed time Tangent expanded to 301 out of 301 E greater than 1.200 Highest memory used = 1350 / 3067 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 7 GRID -6.250 -2 -2 6.250 2 2 E-Fourier for 2008lsh117 in P2(1)2(1)2(1) Maximum = 245.37, minimum = -73.72 highest memory used = 8726 / 5596 0.0 seconds elapsed time Peak list optimization RE = 0.147 for 12 surviving atoms and 301 E-values Highest memory used = 1541 / 2709 0.0 seconds elapsed time E-Fourier for 2008lsh117 in P2(1)2(1)2(1) Maximum = 248.44, minimum = -79.55 highest memory used = 8726 / 5596 0.0 seconds elapsed time Peak list optimization RE = 0.140 for 12 surviving atoms and 301 E-values Highest memory used = 1541 / 2709 0.0 seconds elapsed time E-Fourier for 2008lsh117 in P2(1)2(1)2(1) Maximum = 267.36, minimum = -65.67 highest memory used = 8726 / 5596 0.0 seconds elapsed time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 13 4 10 14 9 8 2 7 15 3 17 1 5 6 11 12 18 16 Atom Peak x y z SOF Height Distances and Angles 1 267. 0.1253 0.6567 0.4034 1.000 0.97 0 11 1.203 0 17 1.133 167.5 2 234. -0.0848 0.3175 0.3422 1.000 1.09 0 3 1.493 0 7 1.400 118.3 0 9 1.373 118.3 123.2 0 15 1.345 77.8 41.8 162.9 3 216. 0.0812 0.2360 0.3961 1.000 1.33 0 2 1.493 0 6 1.123 178.1 0 15 1.786 47.4 131.8 4 212. -0.3021 0.3464 0.2220 1.000 1.25 0 9 1.362 0 10 1.387 118.2 0 14 1.351 54.0 119.2 5 211. -0.0645 0.4729 0.4336 1.000 0.29 0 7 1.395 0 11 1.327 122.4 0 15 1.181 43.8 158.6 6 210. 0.1976 0.1746 0.4376 1.000 1.48 0 3 1.123 7 203. -0.1463 0.4344 0.3633 1.000 0.59 0 2 1.400 0 5 1.395 120.9 0 8 1.427 114.5 124.7 0 15 0.981 66.1 56.4 166.7 8 197. -0.2981 0.5065 0.3078 1.000 0.42 0 7 1.427 0 10 1.366 121.5 9 192. -0.1467 0.2763 0.2730 1.000 1.46 0 2 1.373 0 4 1.362 120.7 0 14 1.232 111.7 62.5 10 191. -0.3605 0.4639 0.2393 1.000 0.79 0 4 1.387 0 8 1.366 121.5 0 13 1.897 136.2 99.9 11 183. 0.0613 0.5799 0.4468 1.000 0.50 0 1 1.203 0 5 1.327 127.9 0 12 1.565 121.5 110.5 12 157. 0.1399 0.5955 0.5300 1.000 0.11 0 11 1.565 0 18 1.412 145.0 13 54. -0.6361 0.5888 0.2011 1.000 0.00 0 10 1.897 14 54. -0.4625 0.2616 0.2617 1.000 0.48 0 4 1.351 0 9 1.232 63.4 15 53. -0.0989 0.3809 0.4042 1.000 0.50 0 2 1.345 0 3 1.786 54.8 0 5 1.181 148.5 143.8 0 7 0.981 72.1 125.1 79.8 16 51. 0.3683 0.6274 0.6406 1.000 0.00 0 18 1.389 17 51. 0.2271 0.7357 0.3720 1.000 1.48 0 1 1.133 18 49. 0.2561 0.5384 0.5941 1.000 0.07 0 12 1.412 0 16 1.389 105.9 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 17:14:19 Total elapsed time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++