++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 11:57:20 on 06-Mar-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh067 in P2(1) CELL 0.71073 4.5670 9.6365 15.3873 90.000 90.002 90.000 ZERR 3.00 0.0001 0.0003 0.0005 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O I UNIT 24 24 3 6 3 V = 677.19 At vol = 18.8 F(000) = 396.0 mu = 3.50 mm-1 Max single Patterson vector = 285.0 cell wt = 831.16 rho = 2.038 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6708 Reflections read, of which 12 rejected Maximum h, k, l and 2-Theta = 5. 12. 19. 54.98 1605 Unique reflections, of which 1582 observed R(int) = 0.0330 R(sigma) = 0.0318 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. 16. 28. 50. 61. 67. 55. 67. 84. 134. 192. 265. 426. N(measured) 2. 16. 30. 50. 62. 67. 56. 68. 84. 136. 193. 266. 429. N(theory) 5. 17. 30. 50. 62. 68. 56. 69. 84. 136. 193. 266. 438. 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 = 2987 / 8025 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 489 390 323 263 207 144 101 77 57 38 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.971 0.887 0.727 0.650 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR 2008lsh067 in P2(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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 177 mtpr 40 mnqr 10 TREF np 256. nE 246 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -28 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 177 Reflections and 3924. unique TPR for phase annealing 195 Phases refined using 4803. unique TPR 195 Reflections and 4803. unique TPR for R(alpha) 0.1 seconds elapsed time 410 Unique negative quartets found, 410 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 3129 / 19899 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 0 2.017 1.00 0 0 6 1.995 1.00 0 0 12 1.919 1.00 2 0 6 1.792 1.00 -2 0 6 1.757 1.00 2 0 12 2.098 1.00 -2 0 12 2.026 1.00 0 0 10 1.662 0.00 2 0 10 1.335 0.01 -2 0 10 1.329 0.01 0 0 14 1.357 0.06 Expected value of Sigma-1 = 0.994 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 0 0 2.017 0 sigma-1 = 1.000 0 0 6 1.995 0 sigma-1 = 1.000 0 0 12 1.919 0 sigma-1 = 1.000 2 0 6 1.792 0 sigma-1 = 1.000 -2 0 6 1.757 0 sigma-1 = 1.000 2 0 12 2.098 0 sigma-1 = 1.000 -2 0 12 2.026 0 sigma-1 = 1.000 -1 3 7 1.684 random phase -1 2 1 1.616 random phase 0 0 10 1.662 180 sigma-1 = 0.005 0 1 4 1.289 random phase 0 2 1 1.399 random phase -1 6 6 1.537 random phase -1 1 4 1.245 random phase 1 1 4 1.245 random phase 0 1 5 1.214 random phase 2 0 10 1.335 180 sigma-1 = 0.010 -2 0 10 1.329 180 sigma-1 = 0.010 -1 1 11 1.435 random phase -1 4 10 1.283 random phase 0 8 7 1.217 random phase 0 0 14 1.357 180 sigma-1 = 0.060 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 172 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4878 / 64488 0.0 seconds elapsed time STRUCTURE SOLUTION for 2008lsh067 in P2(1) Phase annealing cycle: 1 Beta = 0.04528 Ralpha 0.028 0.024 0.023 0.021 0.021 0.022 0.022 0.025 0.024 0.021 0.023 0.023 0.027 0.023 0.023 0.022 0.019 0.020 0.020 0.019 Nqual -0.501-0.807-0.811-0.773-0.699-0.695-0.413-0.702-0.603-0.679-0.763-0.415-0.729-0.667-0.756-0.580-0.718-0.735-0.815-0.553 Mabs 1.157 1.155 1.162 1.137 1.156 1.154 1.160 1.166 1.159 1.145 1.157 1.154 1.155 1.135 1.148 1.158 1.143 1.126 1.142 1.121 Phase annealing cycle: 2 Beta = 0.05031 Ralpha 0.019 0.020 0.020 0.020 0.021 0.018 0.018 0.020 0.021 0.020 0.018 0.017 0.018 0.018 0.020 0.019 0.020 0.021 0.021 0.020 Nqual -0.928-0.923-0.888-0.909-0.892-0.903-0.799-0.932-0.884-0.829-0.898-0.864-0.869-0.903-0.888-0.864-0.895-0.874-0.931-0.895 Mabs 1.144 1.146 1.140 1.146 1.149 1.137 1.134 1.143 1.145 1.145 1.128 1.132 1.141 1.140 1.150 1.141 1.146 1.155 1.155 1.155 Phase annealing cycle: 3 Beta = 0.05590 Ralpha 0.019 0.018 0.020 0.018 0.022 0.017 0.019 0.020 0.020 0.018 0.019 0.018 0.021 0.016 0.017 0.017 0.019 0.019 0.018 0.017 Nqual -0.821-0.903-0.855-0.895-0.803-0.898-0.891-0.878-0.837-0.805-0.879-0.863-0.932-0.875-0.837-0.764-0.865-0.898-0.887-0.861 Mabs 1.143 1.138 1.148 1.137 1.155 1.138 1.149 1.150 1.150 1.141 1.142 1.140 1.150 1.132 1.133 1.131 1.140 1.143 1.137 1.133 Phase annealing cycle: 4 Beta = 0.06211 Ralpha 0.018 0.018 0.020 0.017 0.020 0.018 0.019 0.019 0.019 0.016 0.018 0.018 0.020 0.018 0.022 0.019 0.021 0.021 0.018 0.019 Nqual -0.824-0.842-0.931-0.886-0.901-0.875-0.857-0.914-0.857-0.846-0.886-0.807-0.900-0.914-0.930-0.744-0.888-0.884-0.869-0.891 Mabs 1.143 1.139 1.149 1.136 1.152 1.139 1.146 1.144 1.142 1.136 1.141 1.143 1.150 1.141 1.161 1.147 1.159 1.155 1.140 1.147 Phase annealing cycle: 5 Beta = 0.06901 Ralpha 0.018 0.019 0.022 0.020 0.019 0.019 0.018 0.018 0.019 0.020 0.018 0.016 0.019 0.019 0.017 0.019 0.019 0.019 0.020 0.018 Nqual -0.829-0.867-0.908-0.894-0.875-0.859-0.889-0.897-0.902-0.926-0.884-0.701-0.912-0.896-0.869-0.851-0.816-0.840-0.904-0.879 Mabs 1.142 1.145 1.157 1.151 1.143 1.141 1.139 1.138 1.146 1.150 1.140 1.131 1.144 1.145 1.136 1.143 1.147 1.147 1.153 1.138 Phase annealing cycle: 6 Beta = 0.07668 Ralpha 0.020 0.019 0.020 0.019 0.020 0.017 0.018 0.020 0.018 0.021 0.019 0.019 0.018 0.019 0.018 0.019 0.018 0.019 0.019 0.019 Nqual -0.884-0.802-0.906-0.888-0.908-0.835-0.833-0.903-0.898-0.916-0.890-0.749-0.901-0.916-0.912-0.902-0.774-0.870-0.893-0.913 Mabs 1.146 1.143 1.152 1.143 1.150 1.140 1.138 1.152 1.139 1.153 1.147 1.148 1.140 1.145 1.140 1.150 1.143 1.149 1.144 1.146 Phase annealing cycle: 7 Beta = 0.08520 Ralpha 0.021 0.019 0.022 0.020 0.021 0.019 0.020 0.019 0.019 0.019 0.018 0.019 0.020 0.018 0.017 0.019 0.018 0.019 0.018 0.019 Nqual -0.759-0.837-0.908-0.860-0.899-0.648-0.798-0.895-0.890-0.925-0.857-0.890-0.898-0.906-0.919-0.877-0.748-0.872-0.884-0.790 Mabs 1.150 1.148 1.157 1.155 1.156 1.144 1.155 1.144 1.142 1.150 1.141 1.144 1.150 1.141 1.138 1.145 1.142 1.147 1.141 1.145 Phase annealing cycle: 8 Beta = 0.09467 Ralpha 0.019 0.019 0.020 0.018 0.021 0.020 0.019 0.019 0.022 0.021 0.018 0.018 0.021 0.020 0.019 0.019 0.019 0.019 0.020 0.020 Nqual -0.605-0.857-0.914-0.869-0.907-0.445-0.899-0.881-0.910-0.906-0.821-0.880-0.906-0.872-0.833-0.870-0.766-0.858-0.884-0.855 Mabs 1.146 1.147 1.152 1.139 1.155 1.153 1.146 1.147 1.157 1.151 1.140 1.142 1.154 1.148 1.149 1.147 1.149 1.150 1.151 1.152 Phase annealing cycle: 9 Beta = 0.10519 Ralpha 0.019 0.019 0.020 0.021 0.021 0.019 0.021 0.019 0.020 0.020 0.018 0.019 0.019 0.020 0.019 0.018 0.020 0.020 0.019 0.019 Nqual -0.739-0.877-0.899-0.915-0.836-0.465-0.824-0.920-0.874-0.905-0.860-0.888-0.897-0.901-0.838-0.866-0.629-0.905-0.898-0.792 Mabs 1.146 1.149 1.151 1.155 1.152 1.145 1.153 1.145 1.144 1.152 1.144 1.147 1.147 1.150 1.149 1.141 1.148 1.153 1.145 1.147 Phase annealing cycle: 10 Beta = 0.11687 Ralpha 0.018 0.019 0.022 0.021 0.019 0.021 0.021 0.020 0.018 0.019 0.020 0.020 0.019 0.020 0.021 0.018 0.020 0.019 0.020 0.018 Nqual -0.912-0.787-0.870-0.853-0.845-0.865-0.865-0.889-0.900-0.897-0.811-0.855-0.917-0.906-0.854-0.893-0.560-0.796-0.871-0.676 Mabs 1.143 1.144 1.156 1.155 1.143 1.157 1.158 1.151 1.138 1.146 1.152 1.150 1.149 1.151 1.153 1.144 1.153 1.146 1.148 1.143 Phase refinement cycle: 1 Ralpha 0.022 0.023 0.023 0.023 0.021 0.023 0.021 0.020 0.021 0.022 0.022 0.021 0.021 0.021 0.022 0.022 0.025 0.023 0.022 0.023 Nqual -0.906-0.794-0.907-0.926-0.854-0.766-0.814-0.914-0.889-0.900-0.853-0.874-0.921-0.918-0.868-0.896-0.712-0.834-0.871-0.778 Mabs 1.132 1.139 1.137 1.141 1.133 1.141 1.131 1.124 1.132 1.134 1.137 1.133 1.130 1.129 1.129 1.139 1.143 1.137 1.139 1.138 Phase refinement cycle: 2 Ralpha 0.021 0.023 0.023 0.019 0.021 0.026 0.024 0.021 0.021 0.020 0.022 0.024 0.020 0.021 0.026 0.022 0.025 0.023 0.022 0.024 Nqual -0.879-0.919-0.918-0.904-0.909-0.810-0.912-0.911-0.929-0.906-0.812-0.889-0.921-0.879-0.896-0.916-0.894-0.921-0.847-0.915 Mabs 1.144 1.150 1.152 1.144 1.148 1.167 1.151 1.139 1.140 1.146 1.146 1.148 1.144 1.143 1.154 1.149 1.158 1.150 1.161 1.152 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.021 -0.929 1.000 1.142 0.021 +++++ ++--- - 810089. 0.024 -0.779 1.000 1.159 0.024 +++++ ++--- - 1953293. 0.027 -0.906 1.000 1.161 0.027 +++++ ++--- - 1377857. 0.019 -0.902 1.000 1.150 0.019 +++++ ++--- - 597829. 0.022 -0.807 1.000 1.159 0.022 +++++ ++--- - 891993. 0.025 -0.871 1.000 1.156 0.025 +++++ ++--- - 265661. 0.023 -0.792 1.000 1.156 0.023 +++++ ++--- - 1328305. 0.020 -0.910 1.000 1.144 0.020 +++++ ++--- - 350069. 0.019 -0.904 1.000 1.141 0.019 +++++ ++--- - 1750345. 0.020 -0.879 1.000 1.150 0.020 +++++ ++--- - 363117. 0.023 -0.895 1.000 1.155 0.023 +++++ ++--- - 1815585. 0.026 -0.889 1.000 1.162 0.026 +++++ ++--- - 689317. 0.019 -0.892 1.000 1.144 0.019 +++++ ++--- - 1349433. 0.019 -0.937 1.000 1.146 0.019 +++++ ++--- - 455709. 0.026 -0.919 1.000 1.164 0.026 +++++ ++--- - 181393. 0.021 -0.893 1.000 1.142 0.021 +++++ ++--- - 906965. 0.024 -0.801 1.000 1.157 0.024 +++++ ++--- - 340521. 0.021 -0.914 1.000 1.138 0.021 +++++ ++--- - 1702605. 0.022 -0.841 1.000 1.163 0.022 +++++ ++--- - 124417. 0.023 -0.888 1.000 1.154 0.023 +++++ ++--- - 622085. 0.021 -0.912 1.000 1.153 0.021 +++++ ++--- - 1013273. 0.020 -0.910 1.000 1.145 0.020 +++++ ++--- - 872061. 0.023 -0.831 1.000 1.152 0.023 +++++ ++--- - 166001. 0.023 -0.910 1.000 1.154 0.023 +++++ ++--- - 830005. 0.019 -0.923 1.000 1.147 0.019 +++++ ++--- - 2052873. 0.021 -0.910 1.000 1.142 0.021 +++++ ++--- - 1875757. 0.021 -0.855 1.000 1.155 0.021 +++++ ++--- - 990177. 0.023 -0.879 1.000 1.149 0.023 +++++ ++--- - 756581. 0.022 -0.870 1.000 1.157 0.022 +++++ ++--- - 1685753. 0.022 -0.906 1.000 1.159 0.022 +++++ ++--- - 40157. 0.021 -0.941 1.000 1.146 0.021 +++++ ++--- - 200785. 0.023 -0.870 1.000 1.153 0.023 +++++ ++--- - 1135797. 0.019 -0.927 1.000 1.142 0.019 +++++ ++--- - 1219837. 0.020 -0.870 1.000 1.152 0.020 +++++ ++--- - 399017. 0.021 -0.894 1.000 1.153 0.021 +++++ ++--- - 1035749. 0.022 -0.869 1.000 1.156 0.022 +++++ ++--- - 351505. 0.020 -0.892 1.000 1.138 0.020 +++++ ++--- - 170201. 0.025 -0.817 1.000 1.159 0.025 +++++ ++--- - 1921125. 0.025 -0.917 1.000 1.171 0.025 +++++ ++--- - 15369. 0.020 -0.899 1.000 1.150 0.020 +++++ ++--- - 1890781. 0.020 -0.914 1.000 1.151 0.020 +++++ ++--- - 1518025. 0.019 -0.852 1.000 1.142 0.019 +++++ ++--- - 403405. 0.021 -0.853 1.000 1.159 0.021 +++++ ++--- - 852921. 0.025 -0.868 1.000 1.158 0.025 +++++ ++--- - 60721. 0.025 -0.874 1.000 1.167 0.025 +++++ ++--- - 469885. 0.022 -0.916 1.000 1.146 0.022 +++++ ++--- - 1298669. 0.022 -0.886 1.000 1.152 0.022 +++++ ++--- - 76845. 0.019 -0.917 1.000 1.137 0.019 +++++ ++--- - 982577. 0.024 -0.879 1.000 1.152 0.024 +++++ ++--- - 783749. 0.020 -0.867 1.000 1.135 0.020 +++++ ++--- - 1447645. 0.023 -0.927 1.000 1.145 0.023 +++++ ++--- - 905613. 0.024 -0.875 1.000 1.158 0.024 +++++ ++--- - 1821593. 0.019 -0.913 1.000 1.145 0.019 +++++ ++--- - 1848721. 0.023 -0.841 1.000 1.154 0.023 +++++ ++--- - 1955161. 0.019 -0.878 1.000 1.144 0.019 +++++ ++--- - 1874237. 0.021 -0.901 1.000 1.153 0.021 +++++ ++--- - 1315557. 0.022 -0.781 1.000 1.151 0.022 +++++ ++--- - 1206709. 0.023 -0.817 1.000 1.151 0.023 +++++ ++--- - 1227053. 0.020 -0.904 1.000 1.148 0.020 +++++ ++--- - 296533. 0.021 -0.886 1.000 1.141 0.021 +++++ ++--- - 1387197. 0.018 -0.926 1.000 1.141 0.018* +++++ ++--- - 1431645. 0.022 -0.821 1.000 1.157 0.022 +++++ ++--- - 971829. 0.019 -0.924 1.000 1.145 0.019 +++++ ++--- - 2052569. 0.023 -0.916 1.000 1.161 0.023 +++++ ++--- - 1335213. 0.023 -0.898 1.000 1.158 0.023 +++++ ++--- - 252549. 0.019 -0.925 1.000 1.142 0.019 +++++ ++--- - 235029. 0.020 -0.901 1.000 1.151 0.020 +++++ ++--- - 1175145. 0.023 -0.896 1.000 1.166 0.023 +++++ ++--- - 1720081. 0.025 -0.842 1.000 1.161 0.025 +++++ ++--- - 1132077. 0.022 -0.901 1.000 1.150 0.022 +++++ ++--- - 258413. 0.024 -0.870 1.000 1.159 0.024 +++++ ++--- - 921393. 0.024 -0.822 1.000 1.162 0.024 +++++ ++--- - 1804545. 0.022 -0.888 1.000 1.143 0.022 +++++ ++--- - 807901. 0.024 -0.884 1.000 1.161 0.024 +++++ ++--- - 608089. 0.023 -0.850 1.000 1.153 0.023 +++++ ++--- - 214973. 0.025 -0.802 1.000 1.159 0.025 +++++ ++--- - 384609. 0.021 -0.903 1.000 1.141 0.021 +++++ ++--- - 1308801. 0.023 -0.913 1.000 1.148 0.023 +++++ ++--- - 1226617. 0.021 -0.915 1.000 1.153 0.021 +++++ ++--- - 18497. 0.021 -0.880 1.000 1.153 0.021 +++++ ++--- - 897861. 0.024 -0.902 1.000 1.153 0.024 +++++ ++--- - 1503317. 0.024 -0.910 1.000 1.157 0.024 +++++ ++--- - 135421. 0.021 -0.899 1.000 1.145 0.021 +++++ ++--- - 752857. 0.023 -0.914 1.000 1.146 0.023 +++++ ++--- - 785089. 0.021 -0.858 1.000 1.143 0.021 +++++ ++--- - 1889069. 0.022 -0.816 1.000 1.160 0.022 +++++ ++--- - 360469. 0.024 -0.906 1.000 1.154 0.024 +++++ ++--- - 49349. 0.021 -0.915 1.000 1.147 0.021 +++++ ++--- - 1083569. 0.021 -0.904 1.000 1.160 0.021 +++++ ++--- - 1934321. 0.020 -0.912 1.000 1.141 0.020 +++++ ++--- - 1288373. 0.020 -0.870 1.000 1.138 0.020 +++++ ++--- - 1140665. 0.026 -0.931 1.000 1.161 0.026 +++++ ++--- - 1931341. 0.021 -0.898 1.000 1.149 0.021 +++++ ++--- - 1475005. 0.021 -0.935 1.000 1.147 0.021 +++++ ++--- - 1981097. 0.020 -0.921 1.000 1.150 0.020 +++++ ++--- - 1385877. 0.020 -0.911 1.000 1.148 0.020 +++++ ++--- - 945661. 0.021 -0.916 1.000 1.140 0.021 +++++ ++--- - 594537. 0.020 -0.913 1.000 1.145 0.020 +++++ ++--- - 1837765. 0.022 -0.904 1.000 1.159 0.022 +++++ ++--- - 1199129. 0.019 -0.863 1.000 1.143 0.019 +++++ ++--- - 390421. 0.019 -0.904 1.000 1.145 0.019 +++++ ++--- - 916805. 0.023 -0.922 1.000 1.154 0.023 +++++ ++--- - 572853. 0.024 -0.891 1.000 1.157 0.024 +++++ ++--- - 916945. 0.020 -0.860 1.000 1.154 0.020 +++++ ++--- - 389721. 0.022 -0.834 1.000 1.161 0.022 +++++ ++--- - 1854209. 0.025 -0.877 1.000 1.162 0.025 +++++ ++--- - 1529965. 0.022 -0.929 1.000 1.145 0.022 +++++ ++--- - 1617617. 0.020 -0.877 1.000 1.141 0.020 +++++ ++--- - 1826773. 0.022 -0.875 1.000 1.159 0.022 +++++ ++--- - 400249. 0.020 -0.916 1.000 1.146 0.020 +++++ ++--- - 745257. 0.019 -0.882 1.000 1.147 0.019 +++++ ++--- - 1709113. 0.023 -0.819 1.000 1.154 0.023 +++++ ++--- - 1635773. 0.026 -0.904 1.000 1.154 0.026 +++++ ++--- - 733881. 0.023 -0.843 1.000 1.165 0.023 +++++ ++--- - 614201. 0.021 -0.887 1.000 1.144 0.021 +++++ ++--- - 1097585. 0.024 -0.914 1.000 1.161 0.024 +++++ ++--- - 77765. 0.022 -0.889 1.000 1.144 0.022 +++++ ++--- - 1633261. 0.023 -0.880 1.000 1.155 0.023 +++++ ++--- - 1492977. 0.021 -0.908 1.000 1.142 0.021 +++++ ++--- - 477149. 0.021 -0.905 1.000 1.142 0.021 +++++ ++--- - 149317. 0.020 -0.896 1.000 1.151 0.020 +++++ ++--- - 2047617. 0.024 -0.908 1.000 1.160 0.024 +++++ ++--- - 384789. 0.024 -0.860 1.000 1.156 0.024 +++++ ++--- - 549937. 0.023 -0.910 1.000 1.147 0.023 +++++ ++--- - 567205. 0.019 -0.923 1.000 1.143 0.019 +++++ ++--- - 1048733. 0.020 -0.888 1.000 1.154 0.020 +++++ ++--- - 170761. 0.024 -0.848 1.000 1.162 0.024 +++++ ++--- - 288593. 0.021 -0.894 1.000 1.135 0.021 +++++ ++--- - 1340501. 0.020 -0.889 1.000 1.154 0.020 +++++ ++--- - 411049. 0.019 -0.838 1.000 1.145 0.019 +++++ ++--- - 2055245. 0.021 -0.778 1.000 1.142 0.021 +++++ ++--- - 1887617. 0.025 -0.892 1.000 1.158 0.025 +++++ ++--- - 1049477. 0.021 -0.885 1.000 1.153 0.021 +++++ ++--- - 1053081. 0.024 -0.857 1.000 1.161 0.024 +++++ ++--- - 1071101. 0.020 -0.916 1.000 1.151 0.020 +++++ ++--- - 1161201. 0.025 -0.810 1.000 1.162 0.025 +++++ ++--- - 1611701. 0.020 -0.924 1.000 1.140 0.020 +++++ ++--- - 1767049. 0.019 -0.927 1.000 1.147 0.019 +++++ ++--- - 446637. 0.021 -0.913 1.000 1.144 0.021 +++++ ++--- - 136033. 0.019 -0.884 1.000 1.144 0.019 +++++ ++--- - 680165. 0.020 -0.932 1.000 1.145 0.020 +++++ ++--- - 1303673. 0.021 -0.911 1.000 1.151 0.021 +++++ ++--- - 226909. 0.020 -0.901 1.000 1.143 0.020 +++++ ++--- - 1134545. 0.018 -0.913 1.000 1.141 0.018 +++++ ++--- - 1478421. 0.021 -0.898 1.000 1.152 0.021 +++++ ++--- - 1100649. 0.021 -0.901 1.000 1.137 0.021 +++++ ++--- - 1308941. 0.022 -0.894 1.000 1.142 0.022 +++++ ++--- - 253249. 0.018 -0.900 1.000 1.140 0.018 +++++ ++--- - 1266245. 0.019 -0.897 1.000 1.145 0.019 +++++ ++--- - 39769. 0.021 -0.933 1.000 1.142 0.021 +++++ ++--- - 198845. 0.020 -0.865 1.000 1.146 0.020 +++++ ++--- - 994225. 0.020 -0.915 1.000 1.149 0.020 +++++ ++--- - 776821. 0.019 -0.901 1.000 1.142 0.019 +++++ ++--- - 1786953. 0.023 -0.772 1.000 1.155 0.023 +++++ ++--- - 546157. 0.026 -0.916 1.000 1.160 0.026 +++++ ++--- - 633633. 0.024 -0.910 1.000 1.154 0.024 +++++ ++--- - 1071013. 0.019 -0.903 1.000 1.148 0.019 +++++ ++--- - 1160761. 0.023 -0.825 1.000 1.154 0.023 +++++ ++--- - 1609501. 0.020 -0.828 1.000 1.150 0.020 +++++ ++--- - 1756049. 0.021 -0.854 1.000 1.144 0.021 +++++ ++--- - 1935441. 0.023 -0.894 1.000 1.161 0.023 +++++ ++--- - 1784977. 0.020 -0.906 1.000 1.136 0.020 +++++ ++--- - 1037401. 0.019 -0.905 1.000 1.148 0.019 +++++ ++--- - 2034717. 0.021 -0.909 1.000 1.148 0.021 +++++ ++--- - 536277. 0.021 -0.914 1.000 1.137 0.021 +++++ ++--- - 1046341. 0.025 -0.843 1.000 1.158 0.025 +++++ ++--- - 1837833. 0.025 -0.857 1.000 1.163 0.025 +++++ ++--- - 824013. 0.020 -0.884 1.000 1.151 0.020 +++++ ++--- - 355657. 0.020 -0.902 1.000 1.138 0.020 +++++ ++--- - 1691073. 0.019 -0.911 1.000 1.145 0.019 +++++ ++--- - 800557. 0.023 -0.877 1.000 1.143 0.023 +++++ ++--- - 1225949. 0.022 -0.911 1.000 1.157 0.022 +++++ ++--- - 1503481. 0.021 -0.910 1.000 1.139 0.021 +++++ ++--- - 502817. 0.022 -0.929 1.000 1.148 0.022 +++++ ++--- - 769201. 0.018 -0.893 1.000 1.145 0.018 +++++ ++--- - 584233. 0.025 -0.895 1.000 1.159 0.025 +++++ ++--- - 892565. 0.021 -0.912 1.000 1.146 0.021 +++++ ++--- - 887449. 0.020 -0.912 1.000 1.148 0.020 +++++ ++--- - 1336625. 0.023 -0.775 1.000 1.157 0.023 +++++ ++--- - 1342605. 0.027 -0.843 1.000 1.151 0.027 +++++ ++--- - 1958345. 0.021 -0.906 1.000 1.142 0.021 +++++ ++--- - 1765229. 0.020 -0.887 1.000 1.142 0.020 +++++ ++--- - 1908545. 0.025 -0.873 1.000 1.148 0.025 +++++ ++--- - 1126017. 0.024 -0.910 1.000 1.158 0.024 +++++ ++--- - 1999989. 0.024 -0.835 1.000 1.145 0.024 +++++ ++--- - 1214705. 0.020 -0.916 1.000 1.148 0.020 +++++ ++--- - 775393. 0.024 -0.888 1.000 1.167 0.024 +++++ ++--- - 1007497. 0.021 -0.930 1.000 1.146 0.021 +++++ ++--- - 437537. 0.022 -0.924 1.000 1.149 0.022 +++++ ++--- - 1658289. 0.017 -0.916 1.000 1.135 0.017* +++++ ++--- - 268521. 0.024 -0.904 1.000 1.159 0.024 +++++ ++--- - 540025. 0.021 -0.923 1.000 1.140 0.021 +++++ ++--- - 469745. 0.024 -0.921 1.000 1.153 0.024 +++++ ++--- - 282309. 0.026 -0.879 1.000 1.167 0.026 +++++ ++--- - 285169. 0.019 -0.924 1.000 1.141 0.019 +++++ ++--- - 147469. 0.020 -0.903 1.000 1.143 0.020 +++++ ++--- - 1676117. 0.023 -0.877 1.000 1.162 0.023 +++++ ++--- - 975337. 0.021 -0.897 1.000 1.155 0.021 +++++ ++--- - 257557. 0.026 -0.916 1.000 1.174 0.026 +++++ ++--- - 2043877. 0.020 -0.896 1.000 1.151 0.020 +++++ ++--- - 2069857. 0.025 -0.910 1.000 1.157 0.025 +++++ ++--- - 1584861. 0.021 -0.896 1.000 1.140 0.021 +++++ ++--- - 2073201. 0.022 -0.891 1.000 1.153 0.022 +++++ ++--- - 1830777. 0.023 -0.827 1.000 1.155 0.023 +++++ ++--- - 1411785. 0.024 -0.854 1.000 1.162 0.024 +++++ ++--- - 1960677. 0.021 -0.904 1.000 1.154 0.021 +++++ ++--- - 505421. 0.024 -0.850 1.000 1.159 0.024 +++++ ++--- - 1295889. 0.021 -0.906 1.000 1.151 0.021 +++++ ++--- - 1455049. 0.026 -0.892 1.000 1.161 0.026 +++++ ++--- - 1592401. 0.020 -0.902 1.000 1.140 0.020 +++++ ++--- - 1342457. 0.022 -0.874 1.000 1.159 0.022 +++++ ++--- - 165125. 0.023 -0.905 1.000 1.156 0.023 +++++ ++--- - 102937. 0.022 -0.880 1.000 1.162 0.022 +++++ ++--- - 167825. 0.021 -0.926 1.000 1.144 0.021 +++++ ++--- - 1331585. 0.022 -0.924 1.000 1.141 0.022 +++++ ++--- - 970277. 0.021 -0.884 1.000 1.142 0.021 +++++ ++--- - 581165. 0.023 -0.933 1.000 1.150 0.023 +++++ ++--- - 487345. 0.021 -0.898 1.000 1.142 0.021 +++++ ++--- - 1830761. 0.023 -0.884 1.000 1.153 0.023 +++++ ++--- - 1321. 0.020 -0.911 1.000 1.150 0.020 +++++ ++--- - 1946213. 0.023 -0.783 1.000 1.154 0.023 +++++ ++--- - 1526053. 0.022 -0.906 1.000 1.151 0.022 +++++ ++--- - 2012945. 0.023 -0.885 1.000 1.149 0.023 +++++ ++--- - 366469. 0.022 -0.910 1.000 1.161 0.022 +++++ ++--- - 1326181. 0.022 -0.907 1.000 1.153 0.022 +++++ ++--- - 1865169. 0.023 -0.878 1.000 1.154 0.023 +++++ ++--- - 1255677. 0.024 -0.883 1.000 1.150 0.024 +++++ ++--- - 1815125. 0.023 -0.891 1.000 1.163 0.023 +++++ ++--- - 791989. 0.019 -0.902 1.000 1.146 0.019 +++++ ++--- - 832129. 0.020 -0.916 1.000 1.145 0.020 +++++ ++--- - 159193. 0.021 -0.907 1.000 1.147 0.021 +++++ ++--- - 363025. 0.022 -0.882 1.000 1.162 0.022 +++++ ++--- - 1502005. 0.022 -0.907 1.000 1.150 0.022 +++++ ++--- - 2046537. 0.023 -0.901 1.000 1.147 0.023 +++++ ++--- - 1416689. 0.023 -0.877 1.000 1.162 0.023 +++++ ++--- - 1312233. 0.023 -0.934 1.000 1.144 0.023 +++++ ++--- - 1024757. 0.018 -0.923 1.000 1.144 0.018 +++++ ++--- - 1211677. 0.023 -0.815 1.000 1.157 0.023 +++++ ++--- - 1882673. 0.023 -0.933 1.000 1.144 0.023 +++++ ++--- - 392533. 0.022 -0.795 1.000 1.154 0.022 +++++ ++--- - 1422113. 0.020 -0.922 1.000 1.147 0.020 +++++ ++--- - 1234889. 0.020 -0.918 1.000 1.144 0.020 +++++ ++--- - 707177. 0.019 -0.900 1.000 1.146 0.019 +++++ ++--- - 1234897. 0.028 -0.910 1.000 1.157 0.028 +++++ ++--- - 1246969. 0.021 -0.910 1.000 1.141 0.021 +++++ ++--- - 1269029. 0.028 -0.900 1.000 1.172 0.028 +++++ ++--- - 1467225. 0.023 -0.908 1.000 1.151 0.023 +++++ ++--- - 773865. 0.021 -0.846 1.000 1.146 0.021 +++++ ++--- - 1512097. 0.022 -0.915 1.000 1.144 0.022 +++++ ++--- - 53689. 0.023 -0.820 1.000 1.155 0.023 +++++ ++--- - 1083621. 0.023 -0.822 1.000 1.165 0.023 +++++ ++--- - 1342225. 0.023 -0.899 1.000 1.158 0.023 +++++ ++--- - 32969. 0.023 -0.784 1.000 1.152 0.023 +++++ ++--- - 1003925. 0.020 -0.843 1.000 1.151 0.020 +++++ ++--- - 532521. 0.019 -0.888 1.000 1.141 0.019 +++++ ++--- - 1193841. 0.020 -0.916 1.000 1.146 0.020 +++++ ++--- - CFOM Range Frequency 0.000 - 0.020 56 0.020 - 0.040 200 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 1658289. with CFOM = 0.0174 2.3 seconds elapsed time Tangent expanded to 489 out of 489 E greater than 1.200 Highest memory used = 2083 / 2242 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 1 12 GRID -5.556 -2 -2 5.556 2 2 E-Fourier for 2008lsh067 in P2(1) Maximum = 632.60, minimum = -155.63 highest memory used = 8787 / 5501 0.0 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height I1 -0.0272 0.0394 0.3373 1.0000 632.6 I2 0.0324 0.8332 0.8375 1.0000 568.9 I3 0.0325 0.2443 0.8356 1.0000 243.4 Peak list optimization RE = 0.268 for 16 surviving atoms and 489 E-values Highest memory used = 1602 / 4401 0.0 seconds elapsed time E-Fourier for 2008lsh067 in P2(1) Maximum = 736.81, minimum = -184.84 highest memory used = 8811 / 5501 0.0 seconds elapsed time Peak list optimization RE = 0.260 for 22 surviving atoms and 489 E-values Highest memory used = 1626 / 4401 0.0 seconds elapsed time E-Fourier for 2008lsh067 in P2(1) Maximum = 741.91, minimum = -147.62 highest memory used = 8811 / 5501 0.0 seconds elapsed time Molecule 1 scale 0.570 inches = 1.448 cm per Angstrom 17 I2 14 I3 11 16 23 12 18 13 I1 8 I3 6 15 I2 1 10 28 25 I3 14 9 22 5 13 12 7 26 8 24 11 20 15 I2 10 28 25 9 22 26 24 16 I2 4 I1 19 27 16 3 I1 2 I1 21 I3 19 3 27 Atom Peak x y z SOF Height Distances and Angles I1 0. -0.0272 0.0394 0.3373 1.000 1.25 0 2 3.168 0 16 1.961 146.3 0 19 1.922 33.6 165.9 0 21 1.950 38.4 135.5 31.3 4 I2 3.904 94.3 60.2 127.0 121.6 7 I3 3.894 170.7 43.0 137.6 138.4 93.4 10 3 3.120 78.8 128.0 45.6 55.1 171.5 93.0 30 27 3.361 64.0 147.2 30.9 52.8 150.5 106.9 21.1 I2 0. -1.0324 0.3332 0.1625 1.000 2.26 0 I3 3.962 0 1 3.130 51.0 0 7 2.582 78.2 110.5 0 8 3.497 38.1 88.5 63.9 0 10 2.514 60.4 110.5 60.9 22.3 0 11 1.989 103.8 53.2 137.7 138.9 155.9 0 12 2.018 104.7 58.0 107.5 141.5 161.6 30.4 0 14 2.408 64.4 13.4 116.8 102.0 123.9 40.3 45.8 0 26 3.374 67.6 111.6 20.8 44.6 40.2 155.1 126.6 122.0 1 I1 3.904 136.1 170.7 78.4 98.1 75.7 118.5 117.6 158.8 77.6 16 13 3.178 97.6 47.8 118.3 135.7 158.0 19.8 13.9 34.7 135.4 126.2 19 16 3.388 158.3 145.8 81.2 124.5 103.2 96.1 88.0 132.8 90.7 30.2 98.1 24 20 3.596 132.7 98.4 82.6 146.0 139.1 64.9 42.3 87.5 102.8 79.7 55.6 31 28 3.594 56.1 97.2 86.4 28.7 26.3 130.4 154.3 108.8 65.7 85.8 141.1 I3 0. -1.0325 0.7443 0.1644 1.000 1.43 0 I2 3.962 0 1 3.146 50.7 0 6 2.581 77.6 110.6 0 8 2.471 60.7 110.6 59.0 0 10 3.489 38.8 88.9 62.9 22.0 0 13 2.006 102.8 52.6 138.9 155.8 138.4 0 15 3.512 70.7 120.0 60.9 10.1 31.9 158.8 0 25 3.343 68.3 111.9 19.0 40.2 45.3 154.7 42.9 2 I1 3.894 137.3 170.1 78.8 76.6 98.6 118.3 66.8 78.1 14 11 3.195 96.7 47.2 119.5 157.5 135.5 19.7 167.2 135.1 125.9 15 12 3.282 95.9 45.7 137.6 150.6 131.9 6.9 155.7 151.0 125.1 18.6 17 14 3.457 123.2 72.7 124.9 174.2 161.5 24.1 164.8 143.8 99.5 26.8 30.1 20 16 2.799 154.6 147.8 77.8 100.4 121.2 100.0 91.6 86.3 28.5 101.0 106.7 21 17 3.582 132.2 97.8 84.4 139.4 146.7 64.7 134.9 102.8 79.6 55.4 69.1 22 18 3.091 62.5 40.6 78.3 113.8 95.4 66.6 122.9 88.8 143.8 48.6 62.2 26 23 2.729 77.1 58.9 68.1 116.9 103.5 71.9 123.8 82.9 124.8 52.3 69.6 31 28 3.570 56.7 97.4 85.2 26.8 28.6 130.0 29.5 66.3 86.4 140.7 126.2 1 199. -0.9622 0.5392 0.0067 1.000 1.16 0 I2 3.130 0 I3 3.146 78.3 0 14 0.966 35.4 113.5 2 127. 0.0399 0.2461 0.4961 1.000 1.21 0 I1 3.168 0 3 0.930 132.7 0 19 1.894 34.2 157.9 0 21 2.039 36.5 127.4 30.6 0 27 1.983 107.8 25.2 134.9 106.4 3 117. -0.0432 0.3319 0.5085 1.000 1.26 0 2 0.930 0 27 1.208 135.7 4 72. -0.4969 0.3790 0.4419 1.000 1.94 0 24 1.338 0 27 1.326 114.1 5 69. -1.4984 0.6985 0.4408 1.000 3.48 0 22 1.308 6 69. -1.4974 0.6859 0.2525 1.000 2.87 0 I3 2.581 0 22 2.019 132.8 0 25 1.232 118.1 20.5 0 28 1.920 140.1 35.2 33.5 7 66. -1.5049 0.3870 0.2483 1.000 3.48 0 I2 2.582 0 26 1.327 115.6 0 28 1.982 137.3 32.3 8 61. -1.0004 0.6173 0.3036 1.000 2.09 0 I2 3.497 0 I3 2.471 81.2 0 9 1.701 96.8 151.3 0 10 1.513 39.2 120.4 62.4 0 15 1.163 130.0 148.1 38.4 91.0 31 28 1.763 78.7 113.9 38.7 63.7 72.9 9 59. -0.8028 0.5383 0.3832 1.000 2.08 0 8 1.701 0 10 1.673 53.3 0 15 1.071 42.4 86.1 0 24 1.335 128.3 97.5 162.0 25 22 1.350 96.6 128.2 96.6 67.3 28 25 1.960 82.9 102.0 101.5 60.5 26.7 29 26 1.948 102.1 83.0 138.6 26.5 61.3 43.3 31 28 1.150 73.5 73.6 108.6 56.3 56.4 29.9 30.2 10 56. -0.9955 0.4604 0.3047 1.000 2.40 0 I2 2.514 0 I3 3.489 80.8 0 8 1.513 118.5 37.7 0 9 1.673 152.0 96.9 64.4 0 15 1.924 155.4 74.7 37.2 33.7 31 28 1.743 114.0 78.3 65.1 39.3 58.7 11 51. -0.9213 0.2854 0.0412 1.000 1.71 0 I2 1.989 0 12 1.052 76.3 0 14 1.565 84.4 82.0 16 13 1.470 132.9 60.1 73.6 12 51. -1.1514 0.2815 0.0405 1.000 2.22 0 I2 2.018 0 11 1.052 73.3 0 14 1.760 78.9 61.7 16 13 1.313 144.4 76.0 70.9 13 50. -0.9203 0.7917 0.0419 1.000 0.67 0 I3 2.006 14 11 1.470 133.0 15 12 1.313 162.5 44.0 17 14 1.820 129.2 55.6 66.1 14 48. -0.9800 0.4426 0.0227 1.000 1.45 0 I2 2.408 0 1 0.966 131.2 0 11 1.565 55.3 164.7 0 12 1.760 55.3 157.9 36.3 16 13 1.820 96.5 130.6 50.8 43.0 15 45. -0.9585 0.6211 0.3781 1.000 2.24 0 I3 3.512 0 8 1.163 21.8 0 9 1.071 112.6 99.2 0 10 1.924 73.4 51.8 60.2 25 22 1.817 94.5 98.0 47.5 93.3 31 28 1.804 77.0 69.1 37.2 55.6 38.5 16 45. -0.2085 0.0059 0.2236 1.000 1.33 0 I1 1.961 19 43. 0.0576 0.0589 0.4590 1.000 1.43 0 I1 1.922 0 2 1.894 112.2 0 21 1.046 75.8 82.4 30 27 1.977 119.1 126.9 121.8 21 41. -0.1696 0.0711 0.4551 1.000 1.89 0 I1 1.950 0 2 2.039 105.1 0 19 1.046 72.8 67.0 22 40. -1.5608 0.6176 0.3751 1.000 3.56 0 5 1.308 0 6 2.019 119.8 0 25 0.967 128.7 26.6 0 26 1.758 146.0 77.2 54.9 0 28 1.194 169.6 67.9 61.4 38.8 12 9 1.350 116.3 112.9 114.5 76.4 53.3 18 15 1.817 100.8 99.3 116.8 105.2 70.2 35.8 27 24 1.487 126.4 109.1 88.0 33.1 51.0 55.9 91.4 24 39. -0.5585 0.4633 0.3753 1.000 1.67 0 4 1.338 0 9 1.335 115.7 25 22 1.487 127.6 56.8 28 25 1.746 147.3 77.7 33.6 29 26 0.960 128.1 115.2 89.2 55.6 31 28 1.184 169.3 53.9 51.6 39.5 61.6 25 38. -1.4701 0.6143 0.3184 1.000 3.17 0 I3 3.343 0 6 1.232 42.9 0 22 0.967 152.1 132.9 0 26 1.440 112.2 124.3 91.7 0 28 1.121 137.3 109.2 69.3 49.7 12 9 1.960 164.7 123.4 38.8 67.9 30.8 27 24 1.746 143.7 148.9 58.4 33.3 42.2 41.7 26 38. -1.4704 0.4648 0.3187 1.000 3.48 0 I2 3.374 0 7 1.327 43.7 0 22 1.758 143.7 148.0 0 25 1.440 111.9 124.2 33.3 0 28 1.115 136.9 108.2 42.1 50.1 12 9 1.948 164.2 121.9 42.3 68.8 31.2 27 24 0.960 152.8 133.0 57.7 91.1 69.1 38.3 27 37. -0.2377 0.4017 0.4781 1.000 1.44 0 2 1.983 0 3 1.208 19.1 0 4 1.326 120.3 136.6 23 19 1.977 104.2 86.1 134.7 28 37. -1.6571 0.5391 0.3223 1.000 3.75 0 6 1.920 0 7 1.982 95.2 0 22 1.194 76.9 136.9 0 25 1.121 37.3 100.3 49.2 0 26 1.115 98.9 39.5 99.1 80.2 11 8 1.763 86.1 122.3 99.7 113.1 161.2 12 9 1.150 132.9 131.8 70.3 119.3 118.6 67.7 13 10 1.743 124.8 84.3 135.1 161.5 113.0 51.1 67.1 18 15 1.804 103.5 149.9 71.3 108.9 152.6 38.0 34.2 65.7 27 24 1.184 134.1 78.8 77.4 98.4 49.2 135.6 69.8 100.1 103.4 Atom Code x y z Height Symmetry transformation I1 1 -1.0272 0.0394 0.3373 3.44 -1.0000+X 0.0000+Y 0.0000+Z I1 2 -1.0272 1.0394 0.3373 1.39 -1.0000+X 1.0000+Y 0.0000+Z I1 3 0.0272 0.5394 0.6627 1.20 0.0000-X 0.5000+Y 1.0000-Z I2 4 -0.0324 0.3332 0.1625 0.07 1.0000+X 0.0000+Y 0.0000+Z I2 5 -2.0324 0.3332 0.1625 4.46 -1.0000+X 0.0000+Y 0.0000+Z I2 6 -0.9676 0.8332 -0.1625 0.00 -2.0000-X 0.5000+Y 0.0000-Z I3 7 -0.0325 -0.2557 0.1644 1.28 1.0000+X -1.0000+Y 0.0000+Z I3 8 -2.0325 0.7443 0.1644 3.63 -1.0000+X 0.0000+Y 0.0000+Z I3 9 -0.9675 0.2443 -0.1644 1.20 -2.0000-X -0.5000+Y 0.0000-Z 3 10 0.0432 -0.1681 0.4915 2.04 0.0000-X -0.5000+Y 1.0000-Z 8 11 -2.0004 0.6173 0.3036 4.28 -1.0000+X 0.0000+Y 0.0000+Z 9 12 -1.8028 0.5383 0.3832 4.28 -1.0000+X 0.0000+Y 0.0000+Z 10 13 -1.9955 0.4604 0.3047 4.60 -1.0000+X 0.0000+Y 0.0000+Z 11 14 -1.0787 0.7854 -0.0412 0.75 -2.0000-X 0.5000+Y 0.0000-Z 12 15 -0.8486 0.7815 -0.0405 0.26 -2.0000-X 0.5000+Y 0.0000-Z 13 16 -1.0797 0.2917 -0.0419 1.76 -2.0000-X -0.5000+Y 0.0000-Z 14 17 -1.0200 0.9426 -0.0227 0.36 -2.0000-X 0.5000+Y 0.0000-Z 15 18 -1.9585 0.6211 0.3781 4.44 -1.0000+X 0.0000+Y 0.0000+Z 16 19 -1.2085 0.0059 0.2236 3.53 -1.0000+X 0.0000+Y 0.0000+Z 16 20 -1.2085 1.0059 0.2236 1.48 -1.0000+X 1.0000+Y 0.0000+Z 17 21 -1.4914 0.9950 0.0595 1.57 -2.0000+X 0.0000+Y 0.0000+Z 18 22 -1.4146 0.5977 0.0263 2.10 -1.0000-X -0.5000+Y 0.0000-Z 19 23 -0.0576 0.5589 0.5410 0.94 0.0000-X 0.5000+Y 1.0000-Z 20 24 -1.4958 0.0814 0.0584 3.45 -2.0000+X -1.0000+Y 0.0000+Z 22 25 -0.5608 0.6176 0.3751 1.36 1.0000+X 0.0000+Y 0.0000+Z 23 26 -1.4952 0.6823 0.0591 2.22 -1.0000-X -0.5000+Y 0.0000-Z 24 27 -1.5585 0.4633 0.3753 3.87 -1.0000+X 0.0000+Y 0.0000+Z 25 28 -0.4701 0.6143 0.3184 0.98 1.0000+X 0.0000+Y 0.0000+Z 26 29 -0.4704 0.4648 0.3187 1.29 1.0000+X 0.0000+Y 0.0000+Z 27 30 0.2377 -0.0983 0.5219 1.57 0.0000-X -0.5000+Y 1.0000-Z 28 31 -0.6571 0.5391 0.3223 1.56 1.0000+X 0.0000+Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 17 44. 0.5086 0.9950 0.0595 1.000 0.00 0 18 1.706 0 20 0.833 53.0 18 44. 0.4146 1.0977 -0.0263 1.000 0.00 0 17 1.706 0 20 1.375 28.9 0 23 1.027 138.7 116.7 20 41. 0.5042 1.0814 0.0584 1.000 0.00 0 17 0.833 0 18 1.375 98.1 23 40. 0.4952 1.1823 -0.0591 1.000 0.00 0 18 1.027 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 11:57:23 Total elapsed time: 2.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++