++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 22:35:22 on 13-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh039 in P2(1)2(1)2(1) CELL 0.71073 4.9076 9.7504 18.6116 90.000 90.000 90.000 ZERR 4.00 0.0005 0.0008 0.0011 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 I UNIT 32 32 4 4 4 V = 890.58 At vol = 20.2 F(000) = 496.0 mu = 3.54 mm-1 Max single Patterson vector = 218.0 cell wt = 1044.22 rho = 1.947 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 4208 Reflections read, of which 21 rejected Maximum h, k, l and 2-Theta = 6. 12. 24. 55.09 1154 Unique reflections, of which 1073 observed R(int) = 0.0576 R(sigma) = 0.0527 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. 11. 25. 41. 41. 57. 36. 52. 64. 98. 124. 191. 243. N(measured) 2. 12. 25. 41. 42. 57. 36. 54. 65. 100. 128. 205. 278. N(theory) 4. 13. 26. 44. 44. 59. 36. 55. 66. 100. 132. 208. 305. 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 = 2426 / 5770 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 365 315 252 184 153 113 76 48 39 26 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.982 0.859 0.973 0.644 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh039 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 100 mtpr 40 mnqr 10 TREF np 256. nE 140 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -20 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 100 Reflections and 1463. unique TPR for phase annealing 140 Phases refined using 3148. unique TPR 160 Reflections and 3877. unique TPR for R(alpha) 0.0 seconds elapsed time 48 Unique negative quartets found, 48 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 2651 / 9257 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 4 2 1.918 0.02 0 4 12 1.856 0.99 2 0 2 1.654 0.01 2 0 12 1.880 1.00 0 4 14 1.729 0.94 0 6 12 1.890 0.95 0 6 2 1.610 0.05 0 4 10 1.485 0.91 2 0 14 1.500 1.00 0 4 16 1.507 0.89 2 6 0 1.497 1.00 0 6 14 1.276 0.89 Expected value of Sigma-1 = 0.952 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 4 2.400 0 or 180 at random 0 4 2 1.918 180 sigma-1 = 0.018 0 4 12 1.856 0 sigma-1 = 0.989 2 0 2 1.654 180 sigma-1 = 0.014 2 0 12 1.880 0 sigma-1 = 1.000 0 4 14 1.729 0 sigma-1 = 0.945 0 1 4 1.447 90 or 270 at random 0 6 12 1.890 0 sigma-1 = 0.955 0 2 3 1.423 0 or 180 at random 0 1 13 1.769 90 or 270 at random 3 3 8 1.749 random phase 0 6 2 1.610 180 sigma-1 = 0.045 0 1 18 1.658 90 or 270 at random 0 4 10 1.485 0 sigma-1 = 0.914 0 4 7 1.553 0 or 180 at random 2 0 14 1.500 0 sigma-1 = 0.998 1 6 11 1.686 random phase 2 5 8 1.332 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 4 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1713 / 43419 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh039 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.04659 Ralpha 0.019 0.017 0.019 0.017 0.016 0.018 0.018 0.019 0.019 0.019 0.017 0.017 0.022 0.022 0.021 0.021 0.018 0.019 0.020 0.019 Nqual -0.482-0.211-0.795 0.168 0.044-0.485-0.394-0.851-0.406-0.424-0.118-0.471-0.521-0.986-0.559-0.963 0.112-0.438 0.016 0.124 Mabs 1.121 1.101 1.119 1.122 1.113 1.102 1.094 1.123 1.118 1.038 1.101 1.098 1.157 1.143 1.142 1.145 1.126 1.126 1.135 1.084 Phase annealing cycle: 2 Beta = 0.05177 Ralpha 0.015 0.016 0.015 0.016 0.015 0.015 0.014 0.016 0.015 0.017 0.016 0.016 0.015 0.017 0.015 0.014 0.015 0.015 0.015 0.015 Nqual -0.895-0.958-0.933-0.934-0.905-0.962-0.912-0.964-0.909-0.936-0.921-0.914-0.940-0.937-0.967-0.942-0.914-0.948-0.933-0.833 Mabs 1.122 1.129 1.118 1.133 1.122 1.127 1.115 1.126 1.125 1.138 1.129 1.129 1.120 1.131 1.123 1.114 1.125 1.121 1.115 1.120 Phase annealing cycle: 3 Beta = 0.05752 Ralpha 0.018 0.017 0.017 0.017 0.016 0.017 0.016 0.017 0.017 0.017 0.017 0.017 0.018 0.017 0.017 0.017 0.017 0.017 0.016 0.017 Nqual -0.944-0.936-0.933-0.967-0.926-0.952-0.960-0.938-0.956-0.940-0.943-0.930-0.946-0.948-0.937-0.916-0.928-0.941-0.927-0.945 Mabs 1.140 1.134 1.139 1.138 1.131 1.135 1.133 1.136 1.137 1.136 1.134 1.134 1.141 1.128 1.137 1.132 1.133 1.136 1.134 1.140 Phase annealing cycle: 4 Beta = 0.06391 Ralpha 0.016 0.017 0.016 0.016 0.016 0.017 0.016 0.015 0.015 0.017 0.017 0.017 0.015 0.017 0.016 0.015 0.015 0.015 0.016 0.015 Nqual -0.945-0.938-0.939-0.938-0.936-0.939-0.952-0.946-0.894-0.936-0.955-0.937-0.933-0.919-0.955-0.926-0.946-0.955-0.919-0.924 Mabs 1.127 1.137 1.129 1.127 1.127 1.140 1.126 1.127 1.123 1.136 1.138 1.134 1.127 1.134 1.130 1.128 1.128 1.129 1.128 1.126 Phase annealing cycle: 5 Beta = 0.07101 Ralpha 0.017 0.015 0.016 0.016 0.018 0.017 0.017 0.017 0.016 0.017 0.015 0.018 0.018 0.018 0.016 0.017 0.016 0.017 0.018 0.019 Nqual -0.944-0.967-0.917-0.942-0.959-0.938-0.920-0.956-0.923-0.911-0.947-0.912-0.933-0.962-0.957-0.944-0.939-0.947-0.944-0.938 Mabs 1.134 1.125 1.125 1.131 1.138 1.135 1.134 1.133 1.131 1.132 1.129 1.136 1.136 1.140 1.128 1.136 1.135 1.137 1.136 1.144 Phase annealing cycle: 6 Beta = 0.07890 Ralpha 0.016 0.016 0.016 0.018 0.017 0.017 0.017 0.018 0.016 0.017 0.016 0.017 0.018 0.016 0.017 0.018 0.017 0.016 0.017 0.017 Nqual -0.963-0.918-0.953-0.946-0.948-0.956-0.953-0.942-0.946-0.950-0.938-0.937-0.958-0.926-0.940-0.932-0.958-0.924-0.920-0.940 Mabs 1.129 1.125 1.134 1.142 1.132 1.133 1.133 1.142 1.129 1.135 1.134 1.134 1.140 1.130 1.140 1.143 1.134 1.129 1.141 1.133 Phase annealing cycle: 7 Beta = 0.08767 Ralpha 0.018 0.016 0.017 0.017 0.017 0.016 0.017 0.016 0.016 0.017 0.018 0.019 0.017 0.018 0.018 0.018 0.017 0.017 0.017 0.017 Nqual -0.940-0.940-0.946-0.946-0.948-0.925-0.931-0.946-0.932-0.950-0.928-0.945-0.930-0.943-0.955-0.918-0.952-0.949-0.907-0.937 Mabs 1.139 1.131 1.133 1.136 1.139 1.131 1.135 1.130 1.131 1.137 1.138 1.147 1.135 1.139 1.141 1.138 1.137 1.136 1.138 1.134 Phase annealing cycle: 8 Beta = 0.09741 Ralpha 0.017 0.016 0.018 0.015 0.017 0.015 0.017 0.019 0.015 0.016 0.017 0.017 0.015 0.017 0.017 0.017 0.016 0.016 0.017 0.017 Nqual -0.929-0.966-0.917-0.931-0.907-0.951-0.945-0.942-0.908-0.961-0.955-0.932-0.948-0.948-0.949-0.925-0.935-0.940-0.957-0.947 Mabs 1.135 1.132 1.138 1.127 1.134 1.125 1.139 1.140 1.127 1.131 1.138 1.135 1.126 1.139 1.133 1.134 1.128 1.132 1.134 1.134 Phase annealing cycle: 9 Beta = 0.10823 Ralpha 0.017 0.018 0.017 0.016 0.017 0.017 0.017 0.016 0.017 0.017 0.018 0.017 0.016 0.018 0.017 0.016 0.017 0.016 0.017 0.017 Nqual -0.953-0.945-0.911-0.954-0.943-0.958-0.950-0.950-0.968-0.945-0.958-0.944-0.928-0.923-0.930-0.953-0.962-0.949-0.947-0.947 Mabs 1.134 1.140 1.135 1.132 1.136 1.134 1.133 1.130 1.133 1.133 1.140 1.137 1.132 1.140 1.135 1.130 1.135 1.134 1.137 1.135 Phase annealing cycle: 10 Beta = 0.12026 Ralpha 0.017 0.017 0.017 0.018 0.016 0.017 0.018 0.016 0.015 0.017 0.018 0.018 0.017 0.016 0.018 0.017 0.016 0.017 0.017 0.017 Nqual -0.969-0.956-0.939-0.943-0.954-0.955-0.959-0.954-0.938-0.952-0.931-0.952-0.915-0.955-0.949-0.941-0.954-0.947-0.942-0.940 Mabs 1.134 1.139 1.133 1.141 1.132 1.138 1.140 1.133 1.125 1.134 1.140 1.136 1.131 1.135 1.142 1.142 1.131 1.134 1.137 1.135 Phase refinement cycle: 1 Ralpha 0.031 0.032 0.032 0.033 0.033 0.033 0.031 0.032 0.033 0.032 0.032 0.032 0.033 0.032 0.031 0.032 0.031 0.035 0.033 0.032 Nqual -0.667-0.674-0.660-0.724-0.677-0.714-0.654-0.724-0.728-0.721-0.727-0.727-0.665-0.737-0.714-0.724-0.683-0.669-0.731-0.727 Mabs 0.910 0.910 0.909 0.907 0.908 0.906 0.911 0.910 0.905 0.910 0.910 0.910 0.907 0.909 0.913 0.910 0.912 0.902 0.908 0.909 Phase refinement cycle: 2 Ralpha 0.034 0.033 0.032 0.033 0.033 0.034 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 0.033 Nqual -0.855-0.862-0.862-0.866-0.859-0.874-0.862-0.874-0.883-0.870-0.866-0.869-0.866-0.876-0.870-0.876-0.864-0.855-0.873-0.870 Mabs 1.209 1.205 1.204 1.208 1.205 1.207 1.206 1.205 1.207 1.207 1.207 1.206 1.204 1.206 1.205 1.207 1.207 1.208 1.208 1.208 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.021 -0.894 1.000 1.146 0.021 -+-++ +-+++ ++ 810089. 0.021 -0.878 1.000 1.147 0.021 -+-++ +-+++ ++ 1953293. 0.020 -0.894 1.000 1.140 0.020 -+-++ +-+++ ++ 1377857. 0.021 -0.904 1.000 1.145 0.021 -+-++ +-+++ ++ 597829. 0.021 -0.899 1.000 1.149 0.021 -+-++ +-+++ ++ 891993. 0.020 -0.884 1.000 1.143 0.020 -+-++ +-+++ ++ 265661. 0.021 -0.884 1.000 1.147 0.021 -+-++ +-+++ ++ 1328305. 0.021 -0.899 1.000 1.143 0.021 -+-++ +-+++ ++ 350069. 0.020 -0.885 1.000 1.140 0.020 -+-++ +-+++ ++ 1750345. 0.021 -0.885 1.000 1.147 0.021 -+-++ +-+++ ++ 363117. 0.021 -0.888 1.000 1.144 0.021 -+-++ +-+++ ++ 1815585. 0.021 -0.889 1.000 1.146 0.021 -+-++ +-+++ ++ 689317. 0.020 -0.877 1.000 1.144 0.020 -+-++ +-+++ ++ 1349433. 0.021 -0.876 1.000 1.148 0.021 -+-++ +-+++ ++ 455709. 0.019 -0.894 1.000 1.144 0.019 -+-++ +-+++ ++ 181393. 0.021 -0.882 1.000 1.144 0.021 -+-++ +-+++ ++ 906965. 0.021 -0.885 1.000 1.150 0.021 -+-++ +-+++ ++ 340521. 0.020 -0.902 1.000 1.144 0.020 -+-++ +-+++ ++ 1702605. 0.021 -0.877 1.000 1.146 0.021 -+-++ +-+++ ++ 124417. 0.020 -0.900 1.000 1.140 0.020 -+-++ +-+++ ++ 622085. 0.020 -0.883 1.000 1.146 0.020 -+-++ +-+++ ++ 1013273. 0.022 -0.893 1.000 1.147 0.022 -+-++ +-+++ ++ 872061. 0.021 -0.895 1.000 1.148 0.021 -+-++ +-+++ ++ 166001. 0.021 -0.882 1.000 1.147 0.021 -+-++ +-+++ ++ 830005. 0.020 -0.891 1.000 1.145 0.020 -+-++ +-+++ ++ 2052873. 0.020 -0.893 1.000 1.143 0.020 -+-++ +-+++ ++ 1875757. 0.022 -0.882 1.000 1.147 0.022 -+-++ +-+++ ++ 990177. 0.020 -0.895 1.000 1.143 0.020 -+-++ +-+++ ++ 756581. 0.020 -0.889 1.000 1.146 0.020 -+-++ +-+++ ++ 1685753. 0.020 -0.890 1.000 1.143 0.020 -+-++ +-+++ ++ 40157. 0.021 -0.878 1.000 1.145 0.021 -+-++ +-+++ ++ 200785. 0.021 -0.879 1.000 1.146 0.021 -+-++ +-+++ ++ 1135797. 0.020 -0.885 1.000 1.143 0.020 -+-++ +-+++ ++ 1696517. 0.022 -0.881 1.000 1.149 0.022 -+-++ +-+++ ++ 351505. 0.020 -0.882 1.000 1.144 0.020 -+-++ +-+++ ++ 70301. 0.020 -0.878 1.000 1.142 0.020 -+-++ +-+++ ++ 1484681. 0.020 -0.889 1.000 1.142 0.020 -+-++ +-+++ ++ 1132181. 0.019 -0.884 1.000 1.138 0.019 -+-++ +-+++ ++ 170201. 0.021 -0.896 1.000 1.147 0.021 -+-++ +-+++ ++ 252273. 0.021 -0.884 1.000 1.147 0.021 -+-++ +-+++ ++ 1921125. 0.020 -0.891 1.000 1.140 0.020 -+-++ +-+++ ++ 1065297. 0.020 -0.885 1.000 1.140 0.020 -+-++ +-+++ ++ 1131949. 0.021 -0.902 1.000 1.144 0.021 -+-++ +-+++ ++ 1904881. 0.021 -0.891 1.000 1.144 0.021 -+-++ +-+++ ++ 1518025. 0.020 -0.888 1.000 1.144 0.020 -+-++ +-+++ ++ 1041549. 0.020 -0.888 1.000 1.142 0.020 -+-++ +-+++ ++ 1921689. 0.021 -0.895 1.000 1.146 0.021 -+-++ +-+++ ++ 1466601. 0.021 -0.889 1.000 1.144 0.021 -+-++ +-+++ ++ 664841. 0.021 -0.879 1.000 1.145 0.021 -+-++ +-+++ ++ 1878017. 0.020 -0.890 1.000 1.143 0.020 -+-++ +-+++ ++ 1968253. 0.021 -0.899 1.000 1.146 0.021 -+-++ +-+++ ++ 1431645. 0.021 -0.889 1.000 1.146 0.021 -+-++ +-+++ ++ 1415041. 0.021 -0.867 1.000 1.147 0.021 -+-++ +-+++ ++ 1940961. 0.020 -0.889 1.000 1.143 0.020 -+-++ +-+++ ++ 296533. 0.020 -0.877 1.000 1.143 0.020 -+-++ +-+++ ++ 1940833. 0.020 -0.885 1.000 1.143 0.020 -+-++ +-+++ ++ 1848721. 0.019 -0.890 1.000 1.140 0.019 -+-++ +-+++ ++ 1452657. 0.021 -0.887 1.000 1.149 0.021 -+-++ +-+++ ++ 1495753. 0.021 -0.893 1.000 1.145 0.021 -+-++ +-+++ ++ 289529. 0.020 -0.877 1.000 1.145 0.020 -+-++ +-+++ ++ 665409. 0.021 -0.893 1.000 1.145 0.021 -+-++ +-+++ ++ 600553. 0.021 -0.881 1.000 1.150 0.021 -+-++ +-+++ ++ 697705. 0.020 -0.888 1.000 1.145 0.020 -+-++ +-+++ ++ 1874237. 0.021 -0.879 1.000 1.148 0.021 -+-++ +-+++ ++ 943293. 0.021 -0.891 1.000 1.143 0.021 -+-++ +-+++ ++ 726285. 0.020 -0.883 1.000 1.145 0.020 -+-++ +-+++ ++ 608089. 0.021 -0.886 1.000 1.146 0.021 -+-++ +-+++ ++ 235029. 0.021 -0.881 1.000 1.146 0.021 -+-++ +-+++ ++ 111345. 0.020 -0.890 1.000 1.146 0.020 -+-++ +-+++ ++ 1073433. 0.020 -0.890 1.000 1.144 0.020 -+-++ +-+++ ++ 634117. 0.021 -0.885 1.000 1.148 0.021 -+-++ +-+++ ++ 1100621. 0.021 -0.885 1.000 1.144 0.021 -+-++ +-+++ ++ 1379909. 0.020 -0.890 1.000 1.144 0.020 -+-++ +-+++ ++ 258413. 0.020 -0.897 1.000 1.145 0.020 -+-++ +-+++ ++ 695237. 0.019 -0.890 1.000 1.142 0.019 -+-++ +-+++ ++ 1804545. 0.021 -0.902 1.000 1.145 0.021 -+-++ +-+++ ++ 1132077. 0.020 -0.885 1.000 1.144 0.020 -+-++ +-+++ ++ 1938781. 0.021 -0.892 1.000 1.145 0.021 -+-++ +-+++ ++ 685525. 0.021 -0.883 1.000 1.147 0.021 -+-++ +-+++ ++ 701985. 0.020 -0.892 1.000 1.141 0.020 -+-++ +-+++ ++ 1385877. 0.020 -0.894 1.000 1.142 0.020 -+-++ +-+++ ++ 1934321. 0.021 -0.893 1.000 1.148 0.021 -+-++ +-+++ ++ 991073. 0.019 -0.886 1.000 1.142 0.019* -+-++ +-+++ ++ 245145. 0.021 -0.895 1.000 1.148 0.021 -+-++ +-+++ ++ 228133. 0.021 -0.878 1.000 1.143 0.021 -+-++ +-+++ ++ 150409. 0.021 -0.882 1.000 1.145 0.021 -+-++ +-+++ ++ 1123529. 0.020 -0.880 1.000 1.139 0.020 -+-++ +-+++ ++ 1889069. 0.020 -0.898 1.000 1.140 0.020 -+-++ +-+++ ++ 173189. 0.020 -0.887 1.000 1.141 0.020 -+-++ +-+++ ++ 677105. 0.021 -0.887 1.000 1.147 0.021 -+-++ +-+++ ++ 123529. 0.020 -0.889 1.000 1.145 0.020 -+-++ +-+++ ++ 1978385. 0.021 -0.897 1.000 1.143 0.021 -+-++ +-+++ ++ 1056737. 0.020 -0.896 1.000 1.144 0.020 -+-++ +-+++ ++ 1089381. 0.020 -0.894 1.000 1.148 0.020 -+-++ +-+++ ++ 1832437. 0.020 -0.893 1.000 1.143 0.020 -+-++ +-+++ ++ 266077. 0.021 -0.896 1.000 1.146 0.021 -+-++ +-+++ ++ 1948605. 0.020 -0.899 1.000 1.144 0.020 -+-++ +-+++ ++ 945661. 0.020 -0.899 1.000 1.144 0.020 -+-++ +-+++ ++ 1046009. 0.021 -0.896 1.000 1.147 0.021 -+-++ +-+++ ++ 1810109. 0.021 -0.890 1.000 1.145 0.021 -+-++ +-+++ ++ 1498117. 0.020 -0.877 1.000 1.146 0.020 -+-++ +-+++ ++ 1013449. 0.021 -0.881 1.000 1.149 0.021 -+-++ +-+++ ++ 1467493. 0.021 -0.881 1.000 1.150 0.021 -+-++ +-+++ ++ 156957. 0.022 -0.890 1.000 1.150 0.022 -+-++ +-+++ ++ 1404549. 0.021 -0.900 1.000 1.145 0.021 -+-++ +-+++ ++ 1826773. 0.021 -0.894 1.000 1.145 0.021 -+-++ +-+++ ++ 1529965. 0.022 -0.894 1.000 1.146 0.022 -+-++ +-+++ ++ 1903325. 0.021 -0.883 1.000 1.148 0.021 -+-++ +-+++ ++ 572853. 0.021 -0.896 1.000 1.147 0.021 -+-++ +-+++ ++ 217881. 0.021 -0.885 1.000 1.146 0.021 -+-++ +-+++ ++ 1868361. 0.020 -0.896 1.000 1.145 0.020 -+-++ +-+++ ++ 1460981. 0.020 -0.885 1.000 1.145 0.020 -+-++ +-+++ ++ 1124981. 0.020 -0.889 1.000 1.142 0.020 -+-++ +-+++ ++ 1525341. 0.020 -0.889 1.000 1.142 0.020 -+-++ +-+++ ++ 1572253. 0.020 -0.892 1.000 1.147 0.020 -+-++ +-+++ ++ 176649. 0.021 -0.901 1.000 1.145 0.021 -+-++ +-+++ ++ 563281. 0.020 -0.883 1.000 1.144 0.020 -+-++ +-+++ ++ 170761. 0.020 -0.890 1.000 1.143 0.020 -+-++ +-+++ ++ 719253. 0.021 -0.888 1.000 1.145 0.021 -+-++ +-+++ ++ 1045101. 0.020 -0.898 1.000 1.145 0.020 -+-++ +-+++ ++ 629177. 0.020 -0.876 1.000 1.145 0.020 -+-++ +-+++ ++ 1826241. 0.022 -0.877 1.000 1.150 0.022 -+-++ +-+++ ++ 1031201. 0.021 -0.893 1.000 1.146 0.021 -+-++ +-+++ ++ 1976317. 0.020 -0.890 1.000 1.140 0.020 -+-++ +-+++ ++ 1944125. 0.020 -0.881 1.000 1.141 0.020 -+-++ +-+++ ++ 1569809. 0.021 -0.895 1.000 1.145 0.021 -+-++ +-+++ ++ 1430601. 0.021 -0.883 1.000 1.144 0.021 -+-++ +-+++ ++ 1047881. 0.021 -0.884 1.000 1.145 0.021 -+-++ +-+++ ++ 1340501. 0.020 -0.892 1.000 1.145 0.020 -+-++ +-+++ ++ 411049. 0.021 -0.884 1.000 1.145 0.021 -+-++ +-+++ ++ 2055245. 0.021 -0.889 1.000 1.144 0.021 -+-++ +-+++ ++ 1887617. 0.021 -0.880 1.000 1.146 0.021 -+-++ +-+++ ++ 1049477. 0.021 -0.883 1.000 1.147 0.021 -+-++ +-+++ ++ 1053081. 0.021 -0.889 1.000 1.146 0.021 -+-++ +-+++ ++ 1071101. 0.020 -0.891 1.000 1.142 0.020 -+-++ +-+++ ++ 1161201. 0.021 -0.886 1.000 1.147 0.021 -+-++ +-+++ ++ 1611701. 0.020 -0.871 1.000 1.143 0.020 -+-++ +-+++ ++ 1767049. 0.020 -0.888 1.000 1.142 0.020 -+-++ +-+++ ++ 446637. 0.020 -0.892 1.000 1.146 0.020 -+-++ +-+++ ++ 136033. 0.020 -0.889 1.000 1.142 0.020 -+-++ +-+++ ++ 680165. 0.020 -0.880 1.000 1.144 0.020 -+-++ +-+++ ++ 1303673. 0.020 -0.881 1.000 1.142 0.020 -+-++ +-+++ ++ 226909. 0.020 -0.904 1.000 1.144 0.020 -+-++ +-+++ ++ 1134545. 0.020 -0.897 1.000 1.144 0.020 -+-++ +-+++ ++ 1478421. 0.021 -0.882 1.000 1.145 0.021 -+-++ +-+++ ++ 1100649. 0.020 -0.903 1.000 1.144 0.020 -+-++ +-+++ ++ 1308941. 0.020 -0.898 1.000 1.143 0.020 -+-++ +-+++ ++ 253249. 0.020 -0.889 1.000 1.144 0.020 -+-++ +-+++ ++ 1266245. 0.021 -0.888 1.000 1.149 0.021 -+-++ +-+++ ++ 39769. 0.020 -0.898 1.000 1.142 0.020 -+-++ +-+++ ++ 198845. 0.020 -0.892 1.000 1.145 0.020 -+-++ +-+++ ++ 994225. 0.021 -0.875 1.000 1.148 0.021 -+-++ +-+++ ++ 776821. 0.021 -0.899 1.000 1.146 0.021 -+-++ +-+++ ++ 1786953. 0.020 -0.889 1.000 1.142 0.020 -+-++ +-+++ ++ 546157. 0.021 -0.880 1.000 1.147 0.021 -+-++ +-+++ ++ 633633. 0.020 -0.887 1.000 1.145 0.020 -+-++ +-+++ ++ 1071013. 0.020 -0.903 1.000 1.140 0.020 -+-++ +-+++ ++ 1160761. 0.020 -0.881 1.000 1.143 0.020 -+-++ +-+++ ++ 1609501. 0.021 -0.891 1.000 1.147 0.021 -+-++ +-+++ ++ 1756049. 0.020 -0.890 1.000 1.144 0.020 -+-++ +-+++ ++ 1106961. 0.021 -0.898 1.000 1.145 0.021 -+-++ +-+++ ++ 536277. 0.021 -0.899 1.000 1.146 0.021 -+-++ +-+++ ++ 1748853. 0.021 -0.895 1.000 1.145 0.021 -+-++ +-+++ ++ 1837833. 0.021 -0.883 1.000 1.147 0.021 -+-++ +-+++ ++ 1225949. 0.021 -0.896 1.000 1.145 0.021 -+-++ +-+++ ++ 965157. 0.021 -0.904 1.000 1.144 0.021 -+-++ +-+++ ++ 1905633. 0.021 -0.900 1.000 1.143 0.021 -+-++ +-+++ ++ 1467917. 0.020 -0.878 1.000 1.142 0.020 -+-++ +-+++ ++ 1971305. 0.021 -0.888 1.000 1.145 0.021 -+-++ +-+++ ++ 1048129. 0.020 -0.881 1.000 1.145 0.020 -+-++ +-+++ ++ 1139557. 0.019 -0.893 1.000 1.141 0.019 -+-++ +-+++ ++ 1935441. 0.021 -0.884 1.000 1.147 0.021 -+-++ +-+++ ++ 584233. 0.021 -0.885 1.000 1.146 0.021 -+-++ +-+++ ++ 151529. 0.020 -0.900 1.000 1.141 0.020 -+-++ +-+++ ++ 1877237. 0.021 -0.887 1.000 1.145 0.021 -+-++ +-+++ ++ 631481. 0.021 -0.884 1.000 1.147 0.021 -+-++ +-+++ ++ 1007497. 0.021 -0.889 1.000 1.148 0.021 -+-++ +-+++ ++ 694069. 0.021 -0.885 1.000 1.147 0.021 -+-++ +-+++ ++ 108005. 0.019 -0.889 1.000 1.140 0.019 -+-++ +-+++ ++ 1908545. 0.020 -0.889 1.000 1.146 0.020 -+-++ +-+++ ++ 381709. 0.020 -0.882 1.000 1.146 0.020 -+-++ +-+++ ++ 90533. 0.021 -0.881 1.000 1.147 0.021 -+-++ +-+++ ++ 1397105. 0.021 -0.881 1.000 1.146 0.021 -+-++ +-+++ ++ 1902925. 0.021 -0.886 1.000 1.144 0.021 -+-++ +-+++ ++ 267325. 0.021 -0.898 1.000 1.146 0.021 -+-++ +-+++ ++ 1126017. 0.021 -0.899 1.000 1.148 0.021 -+-++ +-+++ ++ 724129. 0.020 -0.895 1.000 1.142 0.020 -+-++ +-+++ ++ 166173. 0.020 -0.883 1.000 1.144 0.020 -+-++ +-+++ ++ 686357. 0.020 -0.881 1.000 1.142 0.020 -+-++ +-+++ ++ 1879221. 0.020 -0.884 1.000 1.144 0.020 -+-++ +-+++ ++ 178513. 0.020 -0.887 1.000 1.144 0.020 -+-++ +-+++ ++ 574509. 0.020 -0.897 1.000 1.141 0.020 -+-++ +-+++ ++ 1960677. 0.020 -0.887 1.000 1.140 0.020 -+-++ +-+++ ++ 126157. 0.021 -0.885 1.000 1.149 0.021 -+-++ +-+++ ++ 2095021. 0.020 -0.887 1.000 1.140 0.020 -+-++ +-+++ ++ 1411785. 0.021 -0.888 1.000 1.142 0.021 -+-++ +-+++ ++ 1561785. 0.020 -0.891 1.000 1.143 0.020 -+-++ +-+++ ++ 1896577. 0.021 -0.889 1.000 1.147 0.021 -+-++ +-+++ ++ 282309. 0.021 -0.885 1.000 1.145 0.021 -+-++ +-+++ ++ 990865. 0.020 -0.882 1.000 1.144 0.020 -+-++ +-+++ ++ 1498377. 0.021 -0.904 1.000 1.148 0.021 -+-++ +-+++ ++ 1056773. 0.021 -0.879 1.000 1.145 0.021 -+-++ +-+++ ++ 1517469. 0.021 -0.882 1.000 1.149 0.021 -+-++ +-+++ ++ 1977397. 0.021 -0.897 1.000 1.143 0.021 -+-++ +-+++ ++ 147469. 0.020 -0.889 1.000 1.146 0.020 -+-++ +-+++ ++ 1872789. 0.022 -0.874 1.000 1.152 0.022 -+-++ +-+++ ++ 1564337. 0.019 -0.890 1.000 1.142 0.019 -+-++ +-+++ ++ 630785. 0.020 -0.901 1.000 1.146 0.020 -+-++ +-+++ ++ 420829. 0.020 -0.897 1.000 1.144 0.020 -+-++ +-+++ ++ 2095349. 0.020 -0.900 1.000 1.140 0.020 -+-++ +-+++ ++ 983789. 0.020 -0.900 1.000 1.146 0.020 -+-++ +-+++ ++ 176321. 0.021 -0.892 1.000 1.148 0.021 -+-++ +-+++ ++ 255557. 0.021 -0.891 1.000 1.148 0.021 -+-++ +-+++ ++ 1455049. 0.021 -0.885 1.000 1.147 0.021 -+-++ +-+++ ++ 1421065. 0.021 -0.874 1.000 1.145 0.021 -+-++ +-+++ ++ 213721. 0.021 -0.884 1.000 1.145 0.021 -+-++ +-+++ ++ 1597953. 0.021 -0.883 1.000 1.148 0.021 -+-++ +-+++ ++ 654297. 0.020 -0.883 1.000 1.147 0.020 -+-++ +-+++ ++ 1148721. 0.021 -0.885 1.000 1.149 0.021 -+-++ +-+++ ++ 1068605. 0.021 -0.899 1.000 1.143 0.021 -+-++ +-+++ ++ 1871777. 0.020 -0.875 1.000 1.143 0.020 -+-++ +-+++ ++ 657081. 0.020 -0.883 1.000 1.145 0.020 -+-++ +-+++ ++ 581165. 0.020 -0.898 1.000 1.141 0.020 -+-++ +-+++ ++ 284213. 0.021 -0.872 1.000 1.147 0.021 -+-++ +-+++ ++ 1024757. 0.020 -0.891 1.000 1.143 0.020 -+-++ +-+++ ++ 1083453. 0.021 -0.901 1.000 1.145 0.021 -+-++ +-+++ ++ 1811265. 0.020 -0.886 1.000 1.145 0.020 -+-++ +-+++ ++ 1018649. 0.020 -0.882 1.000 1.143 0.020 -+-++ +-+++ ++ 681877. 0.021 -0.888 1.000 1.148 0.021 -+-++ +-+++ ++ 226253. 0.020 -0.898 1.000 1.146 0.020 -+-++ +-+++ ++ 524465. 0.021 -0.898 1.000 1.141 0.021 -+-++ +-+++ ++ 1096165. 0.020 -0.892 1.000 1.143 0.020 -+-++ +-+++ ++ 1104097. 0.020 -0.890 1.000 1.143 0.020 -+-++ +-+++ ++ 1862793. 0.020 -0.877 1.000 1.145 0.020 -+-++ +-+++ ++ 1865169. 0.021 -0.876 1.000 1.147 0.021 -+-++ +-+++ ++ 1077413. 0.021 -0.886 1.000 1.151 0.021 -+-++ +-+++ ++ 636121. 0.020 -0.888 1.000 1.145 0.020 -+-++ +-+++ ++ 193217. 0.020 -0.896 1.000 1.145 0.020 -+-++ +-+++ ++ 1431573. 0.021 -0.887 1.000 1.146 0.021 -+-++ +-+++ ++ 667717. 0.021 -0.897 1.000 1.146 0.021 -+-++ +-+++ ++ 1004409. 0.020 -0.897 1.000 1.143 0.020 -+-++ +-+++ ++ 1563033. 0.021 -0.880 1.000 1.146 0.021 -+-++ +-+++ ++ 311869. 0.020 -0.892 1.000 1.142 0.020 -+-++ +-+++ ++ 268445. 0.020 -0.884 1.000 1.143 0.020 -+-++ +-+++ ++ 301537. 0.021 -0.876 1.000 1.146 0.021 -+-++ +-+++ ++ 1972485. 0.020 -0.886 1.000 1.145 0.020 -+-++ +-+++ ++ 703853. 0.020 -0.874 1.000 1.143 0.020 -+-++ +-+++ ++ 1512297. 0.020 -0.886 1.000 1.145 0.020 -+-++ +-+++ ++ 164845. 0.020 -0.878 1.000 1.142 0.020 -+-++ +-+++ ++ 267677. 0.020 -0.890 1.000 1.141 0.020 -+-++ +-+++ ++ 732037. 0.021 -0.888 1.000 1.147 0.021 -+-++ +-+++ ++ 1819157. 0.020 -0.885 1.000 1.142 0.020 -+-++ +-+++ ++ 149125. 0.020 -0.895 1.000 1.142 0.020 -+-++ +-+++ ++ 1924701. 0.020 -0.871 1.000 1.144 0.020 -+-++ +-+++ ++ 532521. 0.021 -0.879 1.000 1.146 0.021 -+-++ +-+++ ++ 560201. 0.021 -0.884 1.000 1.145 0.021 -+-++ +-+++ ++ CFOM Range Frequency 0.000 - 0.020 46 0.020 - 0.040 210 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 0 0.200 - 0.220 0 0.220 - 0.240 0 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 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 991073. with CFOM = 0.0193 1.0 seconds elapsed time Tangent expanded to 365 out of 365 E greater than 1.200 Highest memory used = 1611 / 3430 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 8 GRID -5.000 -2 -2 5.000 2 2 E-Fourier for 2008lsh039 in P2(1)2(1)2(1) Maximum = 662.38, minimum = -109.26 highest memory used = 8747 / 7005 0.0 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height I1 0.1978 0.8969 0.5392 1.0000 662.4 Peak list optimization RE = 0.138 for 11 surviving atoms and 365 E-values Highest memory used = 1562 / 3285 0.0 seconds elapsed time E-Fourier for 2008lsh039 in P2(1)2(1)2(1) Maximum = 691.07, minimum = -124.87 highest memory used = 8755 / 7005 0.0 seconds elapsed time Peak list optimization RE = 0.124 for 11 surviving atoms and 365 E-values Highest memory used = 1570 / 3285 0.0 seconds elapsed time E-Fourier for 2008lsh039 in P2(1)2(1)2(1) Maximum = 695.11, minimum = -103.37 highest memory used = 8755 / 7005 0.0 seconds elapsed time Molecule 1 scale 0.543 inches = 1.378 cm per Angstrom I1 I1 19 10 16 11 2 15 6 17 20 9 12 5 15 8 17 3 7 11 18 1 13 14 4 4 I1 10 I1 19 16 I1 19 2 10 I1 Atom Peak x y z SOF Height Distances and Angles I1 0. 0.1978 0.8969 0.5392 1.000 1.41 0 7 3.074 0 13 2.086 22.5 0 14 2.970 45.4 23.0 0 16 1.946 97.0 78.4 58.2 0 18 2.717 26.4 45.7 68.1 123.2 0 19 1.857 133.9 117.7 97.4 39.4 159.6 3 I1 4.045 113.0 131.6 144.0 109.6 102.6 80.4 5 I1 4.045 165.7 153.6 134.1 91.2 142.8 57.6 74.7 6 2 2.896 124.8 114.7 98.9 42.7 146.0 17.6 68.9 68.8 7 4 3.463 60.7 52.2 46.6 44.4 85.7 73.9 99.6 131.5 64.6 8 10 3.014 133.6 116.7 96.0 38.3 159.6 2.1 82.5 57.6 19.4 74.0 9 10 3.517 97.6 119.2 141.9 155.6 73.8 119.4 46.3 79.0 113.1 131.5 121.0 15 19 3.431 104.0 126.5 148.6 136.8 84.6 104.2 27.2 77.2 95.2 118.8 106.0 1 191. 0.1979 1.3098 0.5393 1.000 1.30 0 4 1.042 0 11 1.093 89.0 0 14 1.226 80.1 76.7 2 184. -0.6987 1.1032 0.8836 1.000 2.25 0 6 1.557 0 10 1.005 93.3 0 20 1.778 69.3 99.8 12 16 1.972 164.4 71.9 107.7 14 19 1.258 136.3 60.5 143.7 39.7 3 70. -0.2972 1.1875 0.6226 1.000 1.04 0 7 1.253 0 8 1.170 61.5 0 12 1.941 93.2 49.5 4 69. 0.4096 1.3171 0.5409 1.000 1.70 0 1 1.042 0 11 1.497 46.9 0 14 1.465 55.5 58.2 5 69. -0.4470 1.0180 0.7546 1.000 1.78 0 9 1.290 0 20 1.370 89.8 6 66. -0.6998 1.1950 0.8152 1.000 1.72 0 2 1.557 0 9 1.594 113.5 0 10 1.901 31.9 134.0 0 20 1.905 60.8 64.2 70.1 7 63. -0.1005 1.1082 0.6332 1.000 1.50 0 I1 3.074 0 3 1.253 133.6 0 8 1.242 156.2 55.9 0 13 1.397 34.8 125.4 121.7 0 18 1.368 62.1 136.3 130.1 90.0 8 59. -0.1329 1.2190 0.6650 1.000 1.64 0 3 1.170 0 7 1.242 62.5 0 12 1.478 93.5 120.9 0 17 1.377 111.5 127.7 111.1 9 58. -0.4829 1.1490 0.7562 1.000 1.69 0 5 1.290 0 6 1.594 112.7 0 12 1.249 123.6 122.8 0 20 1.878 46.9 66.0 169.1 10 57. -0.9030 1.1002 0.8866 1.000 1.90 0 2 1.005 0 6 1.901 54.8 0 15 1.702 107.9 102.7 12 16 1.914 78.2 132.8 86.1 14 19 1.161 70.6 115.2 126.9 40.9 11 57. 0.1932 1.3263 0.5974 1.000 1.71 0 1 1.093 0 4 1.497 44.1 0 14 1.442 55.8 59.8 0 17 1.417 134.4 176.0 123.3 11 15 1.926 133.4 141.3 158.9 35.6 12 54. -0.3340 1.2323 0.7237 1.000 1.70 0 3 1.941 0 8 1.478 37.0 0 9 1.249 112.2 133.7 13 53. 0.1167 1.0870 0.5860 1.000 1.55 0 I1 2.086 0 7 1.397 122.7 0 14 1.329 119.2 117.6 0 18 1.955 84.4 44.4 152.4 14 52. 0.2540 1.1966 0.5638 1.000 1.61 0 I1 2.970 0 1 1.226 143.8 0 4 1.465 142.4 44.5 0 11 1.442 155.6 47.5 62.0 0 13 1.329 37.8 136.5 178.6 117.7 15 39. -1.0109 0.9577 0.8421 1.000 1.41 0 10 1.702 0 20 1.961 72.9 10 11 1.926 113.8 140.8 13 17 1.132 133.6 99.2 46.8 16 39. 0.3005 1.0221 0.4624 1.000 1.00 0 I1 1.946 0 19 1.285 66.5 6 2 1.972 95.3 38.7 8 10 1.914 102.7 36.2 29.9 17 38. -0.0171 1.3439 0.6487 1.000 1.70 0 8 1.377 0 11 1.417 110.0 11 15 1.132 152.1 97.6 18 37. -0.0661 0.9788 0.6602 1.000 1.79 0 I1 2.717 0 7 1.368 91.5 0 13 1.955 49.8 45.6 19 36. 0.3127 0.8951 0.4442 1.000 0.92 0 I1 1.857 0 16 1.285 74.0 6 2 1.258 135.9 101.7 8 10 1.161 174.4 102.9 48.9 20 34. -0.6473 1.0024 0.8052 1.000 1.79 0 2 1.778 0 5 1.370 127.2 0 6 1.905 49.9 93.1 0 9 1.878 92.2 43.4 49.8 0 15 1.961 72.9 156.7 93.5 136.9 Atom Code x y z Height Symmetry transformation I1 1 -0.6978 1.1031 1.0392 3.39 -0.5000-X 2.0000-Y 0.5000+Z I1 2 -1.1978 1.3969 0.9608 1.82 -1.0000-X 0.5000+Y 1.5000-Z I1 3 -0.3022 0.6031 0.4608 0.00 -0.5000+X 1.5000-Y 1.0000-Z I1 4 0.6978 1.6031 0.4608 1.56 0.5000+X 2.5000-Y 1.0000-Z I1 5 0.6978 0.6031 0.4608 1.82 0.5000+X 1.5000-Y 1.0000-Z 2 6 0.1987 0.8968 0.3836 0.27 -0.5000-X 2.0000-Y -0.5000+Z 4 7 -0.0904 1.1829 0.4591 0.22 -0.5000+X 2.5000-Y 1.0000-Z 10 8 0.4030 0.8998 0.3866 0.66 -0.5000-X 2.0000-Y -0.5000+Z 10 9 -0.0970 0.6002 0.6134 1.50 -1.0000-X -0.5000+Y 1.5000-Z 11 10 -1.1932 0.8263 0.9026 1.56 -1.0000-X -0.5000+Y 1.5000-Z 15 11 0.0109 1.4577 0.6579 1.79 -1.0000-X 0.5000+Y 1.5000-Z 16 12 -0.8005 0.9779 0.9624 2.67 -0.5000-X 2.0000-Y 0.5000+Z 17 13 -0.9829 0.8439 0.8513 1.56 -1.0000-X -0.5000+Y 1.5000-Z 19 14 -0.8127 1.1049 0.9442 2.48 -0.5000-X 2.0000-Y 0.5000+Z 19 15 -0.1873 0.6049 0.5558 0.91 -0.5000+X 1.5000-Y 1.0000-Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 22:35:23 Total elapsed time: 1.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++