+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008lsh045 started at 17:07:37 on 18 Jul 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh045 in Pna2(1) CELL 0.71073 9.0662 10.3420 11.7380 90.000 90.000 90.000 ZERR 5.00 0.0003 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O UNIT 40 45 5 15 V = 1100.59 At vol = 18.3 F(000) = 440.0 mu = 0.10 mm-1 Max single Patterson vector = 23.8 cell wt = 835.81 rho = 1.261 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 5.00 0.00 0.00 21.01 4.86 Observed but should be systematically absent 10051 Reflections read, of which 663 rejected Maximum h, k, l and 2-Theta = 11. 13. 15. 55.07 1318 Unique reflections, of which 1180 observed R(int) = 0.0553 R(sigma) = 0.0400 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) 4. 10. 25. 37. 48. 53. 47. 52. 74. 109. 139. 212. 283. N(measured) 4. 10. 25. 39. 48. 53. 47. 52. 76. 112. 143. 220. 347. N(theory) 5. 11. 25. 39. 48. 53. 47. 52. 76. 112. 143. 220. 350. 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 = 2834 / 6590 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 361 301 242 193 156 132 101 85 66 51 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.721 0.928 1.007 0.783 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008lsh045 in Pna2(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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 109 mtpr 40 mnqr 10 TREF np 256. nE 158 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -24 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 109 Reflections and 1150. unique TPR for phase annealing 148 Phases refined using 2268. unique TPR 148 Reflections and 2268. unique TPR for R(alpha) 0.0 seconds CPU time 468 Unique negative quartets found, 468 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2772 / 12903 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 0 0 2.621 0.00 4 0 0 2.076 0.00 0 2 0 1.528 0.00 0 4 0 1.498 0.98 4 8 0 1.526 0.54 4 4 0 1.441 0.14 0 8 0 1.342 0.33 8 4 0 1.638 0.52 6 6 0 1.309 0.13 8 2 0 1.491 0.34 Expected value of Sigma-1 = 0.955 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 2 1 2.966 random phase 2 2 1 2.620 random phase 6 0 0 2.621 180 sigma-1 = 0.000 4 0 0 2.076 180 sigma-1 = 0.000 0 2 0 1.528 180 sigma-1 = 0.000 2 5 0 1.944 0 or 180 at random 0 4 0 1.498 0 sigma-1 = 0.980 3 5 1 1.632 random phase 2 1 6 1.637 random phase 2 1 5 1.492 random phase 4 4 3 1.782 random phase 4 4 0 1.441 180 sigma-1 = 0.136 2 2 3 1.338 random phase 2 3 4 1.704 random phase 2 3 1 1.408 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 143 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 3914 / 44706 0.0 seconds CPU time STRUCTURE SOLUTION for 2008lsh045 in Pna2(1) Phase annealing cycle: 1 Beta = 0.14699 Ralpha 0.113 0.093 0.103 0.096 0.134 0.075 0.099 0.083 0.121 0.091 0.101 0.081 0.087 0.080 0.106 0.111 0.088 0.101 0.108 0.103 Nqual 0.049-0.071-0.101 0.200-0.161-0.358-0.064-0.059 0.138-0.127-0.164 0.003 0.168 0.114 0.086-0.111-0.132 0.186 0.068 0.050 Mabs 1.067 0.999 1.107 1.049 0.909 1.095 1.047 1.103 1.036 1.050 1.022 1.089 1.122 1.070 1.117 0.876 1.103 1.015 1.016 1.128 Phase annealing cycle: 2 Beta = 0.16332 Ralpha 0.083 0.119 0.083 0.111 0.152 0.063 0.087 0.084 0.119 0.088 0.091 0.078 0.086 0.073 0.070 0.157 0.080 0.111 0.096 0.072 Nqual -0.349-0.324-0.423-0.421-0.440-0.553-0.439-0.444-0.273-0.505-0.311-0.427-0.121-0.347-0.293-0.516-0.414-0.206-0.275-0.409 Mabs 1.015 0.917 1.001 0.918 0.850 1.002 0.989 1.007 0.928 0.989 1.009 0.962 1.015 1.025 1.030 0.810 1.012 0.934 0.922 1.025 Phase annealing cycle: 3 Beta = 0.18147 Ralpha 0.078 0.108 0.080 0.067 0.121 0.054 0.080 0.080 0.115 0.081 0.077 0.073 0.086 0.068 0.068 0.177 0.079 0.132 0.081 0.077 Nqual -0.428-0.444-0.435-0.449-0.509-0.648-0.531-0.533-0.390-0.535-0.358-0.400-0.206-0.499-0.314-0.600-0.484-0.119-0.394-0.501 Mabs 1.047 0.920 1.026 1.042 0.932 1.053 0.999 0.986 0.958 0.991 1.018 1.018 1.048 1.044 1.062 0.793 1.021 0.973 0.952 1.028 Phase annealing cycle: 4 Beta = 0.20163 Ralpha 0.086 0.095 0.074 0.069 0.076 0.038 0.081 0.062 0.110 0.080 0.076 0.082 0.080 0.073 0.073 0.191 0.069 0.123 0.136 0.082 Nqual -0.486-0.427-0.576-0.441-0.478-0.626-0.540-0.548-0.494-0.522-0.432-0.515-0.385-0.545-0.475-0.625-0.592-0.373-0.382-0.503 Mabs 1.001 0.940 0.996 1.026 0.978 1.040 0.978 1.029 0.926 0.971 0.986 0.981 1.011 1.007 1.019 0.772 0.997 0.957 0.909 1.009 Phase annealing cycle: 5 Beta = 0.22403 Ralpha 0.077 0.090 0.065 0.054 0.072 0.055 0.082 0.066 0.105 0.077 0.075 0.072 0.071 0.071 0.083 0.176 0.067 0.117 0.093 0.082 Nqual -0.521-0.529-0.512-0.451-0.568-0.679-0.538-0.535-0.433-0.562-0.392-0.620-0.503-0.571-0.387-0.589-0.507-0.453-0.266-0.566 Mabs 1.011 0.939 1.022 1.065 1.032 1.056 1.015 1.044 0.935 1.025 1.016 1.022 1.020 1.006 1.032 0.810 1.046 0.979 0.964 1.012 Phase annealing cycle: 6 Beta = 0.24892 Ralpha 0.070 0.101 0.060 0.058 0.064 0.049 0.063 0.063 0.119 0.079 0.067 0.056 0.073 0.072 0.069 0.180 0.057 0.102 0.081 0.074 Nqual -0.536-0.476-0.530-0.474-0.474-0.641-0.589-0.558-0.493-0.550-0.329-0.650-0.618-0.603-0.389-0.605-0.550-0.448-0.235-0.474 Mabs 1.036 0.942 1.048 1.066 1.055 1.055 1.045 1.059 0.911 1.008 1.041 1.037 1.017 1.008 1.047 0.819 1.085 0.987 0.986 1.021 Phase annealing cycle: 7 Beta = 0.27658 Ralpha 0.078 0.090 0.058 0.069 0.063 0.056 0.060 0.067 0.104 0.073 0.079 0.054 0.071 0.074 0.075 0.177 0.060 0.115 0.071 0.062 Nqual -0.561-0.481-0.608-0.540-0.612-0.626-0.604-0.589-0.448-0.566-0.304-0.656-0.616-0.552-0.427-0.621-0.580-0.423-0.438-0.510 Mabs 1.015 0.956 1.065 1.049 1.049 1.035 1.053 1.035 0.932 1.020 1.073 1.053 0.989 1.025 1.034 0.826 1.059 0.967 1.002 1.037 Phase annealing cycle: 8 Beta = 0.30731 Ralpha 0.078 0.097 0.057 0.073 0.062 0.054 0.060 0.072 0.120 0.070 0.081 0.055 0.076 0.074 0.070 0.128 0.060 0.105 0.074 0.064 Nqual -0.558-0.450-0.640-0.552-0.591-0.685-0.579-0.572-0.456-0.558-0.318-0.627-0.645-0.546-0.399-0.503-0.610-0.404-0.315-0.511 Mabs 1.026 0.966 1.047 1.037 1.043 1.049 1.047 1.055 0.916 1.032 1.053 1.058 1.017 1.050 1.036 0.884 1.060 0.976 1.009 1.036 Phase annealing cycle: 9 Beta = 0.34146 Ralpha 0.071 0.111 0.058 0.069 0.058 0.053 0.068 0.065 0.101 0.068 0.081 0.061 0.076 0.069 0.075 0.106 0.056 0.108 0.071 0.060 Nqual -0.521-0.465-0.562-0.432-0.577-0.656-0.591-0.629-0.479-0.604-0.258-0.546-0.599-0.533-0.423-0.474-0.615-0.492-0.438-0.481 Mabs 1.036 0.947 1.063 1.069 1.066 1.048 1.053 1.033 0.938 1.050 1.049 1.043 1.017 1.039 1.036 0.942 1.082 0.983 1.021 1.032 Phase annealing cycle: 10 Beta = 0.37940 Ralpha 0.066 0.098 0.061 0.057 0.057 0.050 0.060 0.064 0.105 0.070 0.080 0.057 0.068 0.067 0.078 0.096 0.058 0.098 0.070 0.062 Nqual -0.609-0.454-0.577-0.514-0.633-0.641-0.634-0.595-0.250-0.635-0.377-0.623-0.657-0.528-0.357-0.489-0.628-0.424-0.421-0.497 Mabs 1.056 0.956 1.082 1.072 1.054 1.067 1.048 1.067 0.972 1.046 1.041 1.063 1.044 1.064 1.041 0.956 1.079 1.009 1.054 1.029 Phase refinement cycle: 1 Ralpha 0.083 0.165 0.077 0.077 0.081 0.067 0.078 0.076 0.134 0.102 0.112 0.068 0.113 0.116 0.102 0.164 0.078 0.156 0.090 0.096 Nqual -0.529-0.198-0.603-0.588-0.635-0.596-0.563-0.578-0.025-0.595-0.153-0.662-0.491-0.425-0.194-0.414-0.553-0.198-0.257-0.304 Mabs 0.913 0.815 0.921 0.913 0.914 0.935 0.919 0.929 0.851 0.890 0.911 0.935 0.891 0.895 0.912 0.819 0.927 0.851 0.908 0.895 Phase refinement cycle: 2 Ralpha 0.059 0.097 0.058 0.056 0.060 0.058 0.059 0.056 0.091 0.066 0.095 0.058 0.088 0.093 0.091 0.109 0.059 0.108 0.070 0.077 Nqual -0.697-0.137-0.754-0.707-0.707-0.658-0.745-0.729-0.267-0.699-0.342-0.761-0.541-0.455-0.339-0.552-0.654-0.382-0.384-0.433 Mabs 1.083 1.015 1.102 1.089 1.081 1.093 1.079 1.085 1.022 1.064 1.071 1.104 1.057 1.076 1.068 1.007 1.080 1.019 1.060 1.059 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.056 -0.721 0.926 1.068 0.057 ---++ --++- 810089. 0.081 -0.391 0.926 0.987 0.210 ---++ --++- 1953293. 0.059 -0.723 0.926 1.076 0.060 ---++ --++- 1377857. 0.054 -0.742 0.926 1.051 0.054 ---++ --++- 597829. 0.059 -0.750 0.926 1.072 0.059 ---++ --++- 891993. 0.053 -0.673 0.926 1.076 0.059 ---++ --++- 265661. 0.053 -0.748 0.926 1.057 0.053 ---++ --++- 1328305. 0.059 -0.680 0.926 1.073 0.064 ---++ --++- 350069. 0.075 -0.400 0.926 1.011 0.197 ---++ --++- 1750345. 0.059 -0.737 0.926 1.056 0.059 ---++ --++- 363117. 0.097 -0.388 0.926 1.027 0.228 ---++ --++- 1815585. 0.053 -0.714 0.926 1.082 0.054 ---++ --++- 689317. 0.081 -0.607 0.926 1.040 0.101 ---++ --++- 1349433. 0.088 -0.557 0.926 1.028 0.126 ---++ --++- 455709. 0.073 -0.478 0.926 1.041 0.147 ---++ --++- 181393. 0.102 -0.539 0.926 0.979 0.147 ---++ --++- 906965. 0.059 -0.732 0.926 1.058 0.060 ---++ --++- 340521. 0.086 -0.541 0.926 1.019 0.130 ---++ --++- 1702605. 0.070 -0.447 0.926 1.035 0.162 ---++ --++- 124417. 0.074 -0.513 0.926 1.037 0.131 ---++ --++- 622085. 0.095 -0.563 0.926 1.027 0.130 ---++ --++- 1013273. 0.096 -0.472 0.926 1.036 0.173 ---++ --++- 872061. 0.081 -0.438 0.926 1.053 0.178 ---++ --++- 166001. 0.063 -0.323 0.926 1.060 0.246 ---++ --++- 830005. 0.093 -0.334 0.926 1.050 0.267 ---++ --++- 2052873. 0.049 -0.740 0.926 1.075 0.049 ---++ --++- 1875757. 0.055 -0.732 0.926 1.072 0.055 ---++ --++- 990177. 0.055 -0.678 0.926 1.073 0.061 ---++ --++- 756581. 0.090 -0.279 0.897 0.983 0.312 ---++ ---++ 1685753. 0.056 -0.700 0.926 1.064 0.059 ---++ --++- 40157. 0.085 -0.292 0.926 1.045 0.295 ---++ --++- 200785. 0.058 -0.713 0.926 1.060 0.059 ---++ --++- 1995085. 0.053 -0.713 0.926 1.075 0.055 ---++ --++- 1890781. 0.050 -0.720 0.926 1.070 0.051 ---++ --++- 384225. 0.080 -0.430 0.926 1.060 0.182 ---++ --++- 1065297. 0.079 -0.479 0.900 0.995 0.153 ---++ --+++ 727901. 0.073 -0.501 0.926 1.058 0.135 ---++ --++- 1131949. 0.088 -0.458 0.926 1.046 0.174 ---++ --++- 1466601. 0.060 -0.747 0.926 1.069 0.060 ---++ --++- 76845. 0.077 -0.383 0.926 1.058 0.211 ---++ --++- 1298669. 0.059 -0.652 0.926 1.069 0.069 ---++ --++- 1013441. 0.052 -0.723 0.926 1.092 0.053 ---++ --++- 1465441. 0.051 -0.756 0.926 1.070 0.051 ---++ --++- 984441. 0.051 -0.721 0.926 1.073 0.052 ---++ --++- 1261365. 0.080 -0.489 0.926 1.042 0.148 ---++ --++- 1757525. 0.055 -0.752 0.926 1.074 0.055 ---++ --++- 1035749. 0.057 -0.703 0.926 1.062 0.059 ---++ --++- 70301. 0.060 -0.627 0.926 1.070 0.076 ---++ --++- 783749. 0.083 -0.587 0.926 1.058 0.110 ---++ --++- 1206709. 0.057 -0.725 0.926 1.071 0.058 ---++ --++- 1187309. 0.059 -0.616 0.926 1.061 0.077 ---++ --++- 1968253. 0.053 -0.746 0.926 1.070 0.053 ---++ --++- 1668805. 0.050 -0.741 0.926 1.057 0.050 ---++ --++- 718581. 0.051 -0.741 0.926 1.067 0.052 ---++ --++- 866769. 0.048 -0.723 0.926 1.067 0.049 ---++ --++- 1001477. 0.078 -0.348 0.926 1.052 0.240 ---++ --++- 410665. 0.052 -0.739 0.926 1.059 0.052 ---++ --++- 664841. 0.055 -0.697 0.926 1.070 0.058 ---++ --++- 887205. 0.050 -0.740 0.926 1.063 0.050 ---++ --++- 1433161. 0.083 -0.468 0.926 1.048 0.162 ---++ --++- 600553. 0.075 -0.403 0.926 1.021 0.195 ---++ --++- 1495753. 0.052 -0.743 0.926 1.073 0.052 ---++ --++- 322597. 0.054 -0.701 0.926 1.075 0.057 ---++ --++- 2053325. 0.054 -0.720 0.926 1.078 0.055 ---++ --++- 1938781. 0.054 -0.718 0.926 1.058 0.055 ---++ --++- 1804545. 0.054 -0.696 0.926 1.072 0.057 ---++ --++- 1305297. 0.053 -0.732 0.926 1.077 0.053 ---++ --++- 211797. 0.051 -0.744 0.926 1.070 0.051 ---++ --++- 608089. 0.085 -0.434 0.926 1.032 0.185 ---++ --++- 1927917. 0.056 -0.566 0.926 1.079 0.090 ---++ --++- 1706773. 0.082 -0.607 0.926 1.035 0.102 ---++ --++- 701985. 0.066 -0.337 0.926 1.065 0.237 ---++ --++- 140397. 0.047 -0.674 0.926 1.061 0.053 ---++ --++- 1412773. 0.101 -0.334 0.926 1.024 0.274 ---++ --++- 2058549. 0.077 -0.381 0.926 1.062 0.213 ---++ --++- 412661. 0.052 -0.734 0.926 1.067 0.052 ---++ --++- 1816769. 0.055 -0.701 0.926 1.062 0.058 ---++ --++- 360909. 0.050 -0.742 0.926 1.065 0.050 ---++ --++- 27421. 0.074 -0.615 0.926 1.065 0.092 ---++ --++- 92485. 0.057 -0.737 0.926 1.063 0.057 ---++ --++- 457529. 0.052 -0.728 0.926 1.076 0.052 ---++ --++- 1083569. 0.057 -0.763 0.926 1.055 0.057 ---++ --++- 1225725. 0.055 -0.734 0.926 1.060 0.056 ---++ --++- 2044209. 0.095 -0.300 0.926 1.042 0.297 ---++ --++- 1541353. 0.057 -0.698 0.926 1.074 0.060 ---++ --++- 1423341. 0.065 -0.494 0.926 1.051 0.131 ---++ --++- 1018433. 0.056 -0.696 0.926 1.048 0.059 ---++ --++- 1931341. 0.064 -0.732 0.926 1.061 0.064 ---++ --++- 327221. 0.053 -0.694 0.926 1.063 0.056 ---++ --++- 1349797. 0.058 -0.692 0.926 1.073 0.062 ---++ --++- 246745. 0.075 -0.245 0.926 1.065 0.331 ---++ --++- 865945. 0.091 -0.537 0.926 1.032 0.136 ---++ --++- 266077. 0.085 -0.297 0.926 1.061 0.290 ---++ --++- 1947681. 0.093 -0.244 0.926 1.051 0.349 ---++ --++- 295001. 0.051 -0.709 0.926 1.073 0.053 ---++ --++- 152157. 0.077 -0.626 0.926 1.056 0.092 ---++ --++- 1954381. 0.057 -0.729 0.926 1.060 0.058 ---++ --++- 1467493. 0.075 -0.417 0.926 1.043 0.186 ---++ --++- 305993. 0.083 -0.470 0.926 1.048 0.162 ---++ --++- 534001. 0.054 -0.749 0.926 1.059 0.054 ---++ --++- 745257. 0.052 -0.731 0.926 1.069 0.052 ---++ --++- 761253. 0.063 -0.509 0.926 1.046 0.121 ---++ --++- 712929. 0.082 -0.397 0.926 1.048 0.206 ---++ --++- 1212533. 0.054 -0.745 0.926 1.063 0.054 ---++ --++- 2069301. 0.070 -0.473 0.926 1.035 0.147 ---++ --++- 389721. 0.051 -0.744 0.926 1.064 0.051 ---++ --++- 1620313. 0.053 -0.722 0.926 1.079 0.054 ---++ --++- 1233589. 0.077 -0.314 0.926 1.038 0.267 ---++ --++- 1027993. 0.052 -0.719 0.926 1.064 0.053 ---++ --++- 390421. 0.054 -0.714 0.926 1.080 0.055 ---++ --++- 1128017. 0.090 -0.461 0.926 1.022 0.174 ---++ --++- 1035741. 0.095 -0.442 0.926 1.029 0.189 ---++ --++- 1190989. 0.057 -0.744 0.926 1.065 0.057 ---++ --++- 549937. 0.079 -0.463 0.926 1.018 0.161 ---++ --++- 1868025. 0.073 -0.320 0.926 1.060 0.258 ---++ --++- 392373. 0.061 -0.710 0.926 1.056 0.062 ---++ --++- 149317. 0.047 -0.723 0.926 1.061 0.048* ---++ --++- 341517. 0.054 -0.717 0.926 1.066 0.055 ---++ --++- 477149. 0.054 -0.747 0.926 1.070 0.054 ---++ --++- 1335249. 0.075 -0.315 0.926 1.061 0.264 ---++ --++- 719253. 0.054 -0.716 0.926 1.080 0.055 ---++ --++- 742597. 0.092 -0.355 0.926 1.040 0.249 ---++ --++- 2038433. 0.084 -0.413 0.926 1.022 0.197 ---++ --++- 1976317. 0.057 -0.718 0.926 1.066 0.058 ---++ --++- 738873. 0.055 -0.719 0.926 1.066 0.056 ---++ --++- 567205. 0.070 -0.546 0.926 1.052 0.112 ---++ --++- 733881. 0.051 -0.727 0.926 1.075 0.051 ---++ --++- 674961. 0.048 -0.668 0.926 1.079 0.055 ---++ --++- 2055245. 0.051 -0.683 0.926 1.056 0.056 ---++ --++- 1887617. 0.055 -0.733 0.926 1.057 0.056 ---++ --++- 1049477. 0.065 -0.656 0.926 1.066 0.074 ---++ --++- 1161201. 0.058 -0.700 0.926 1.070 0.060 ---++ --++- 1611701. 0.051 -0.604 0.926 1.070 0.073 ---++ --++- 1767049. 0.051 -0.717 0.926 1.080 0.052 ---++ --++- 446637. 0.059 -0.626 0.926 1.051 0.075 ---++ --++- 136033. 0.058 -0.756 0.926 1.057 0.058 ---++ --++- 680165. 0.061 -0.742 0.926 1.087 0.061 ---++ --++- 1134545. 0.053 -0.719 0.926 1.091 0.054 ---++ --++- 1478421. 0.055 -0.770 0.926 1.062 0.055 ---++ --++- 1100649. 0.056 -0.764 0.926 1.078 0.056 ---++ --++- 1266245. 0.052 -0.705 0.926 1.067 0.054 ---++ --++- 39769. 0.055 -0.716 0.926 1.070 0.056 ---++ --++- 198845. 0.051 -0.743 0.926 1.075 0.051 ---++ --++- 994225. 0.051 -0.771 0.926 1.077 0.051 ---++ --++- 776821. 0.055 -0.594 0.926 1.061 0.079 ---++ --++- 1786953. 0.054 -0.722 0.926 1.072 0.055 ---++ --++- 1160761. 0.067 -0.583 0.926 1.066 0.095 ---++ --++- 66757. 0.051 -0.739 0.926 1.068 0.051 ---++ --++- 394261. 0.054 -0.744 0.926 1.075 0.054 ---++ --++- 1046341. 0.057 -0.757 0.926 1.057 0.057 ---++ --++- 769201. 0.054 -0.740 0.926 1.066 0.054 ---++ --++- 2053169. 0.051 -0.747 0.926 1.054 0.051 ---++ --++- 824013. 0.056 -0.756 0.926 1.055 0.056 ---++ --++- 793581. 0.060 -0.757 0.926 1.050 0.060 ---++ --++- 1503481. 0.056 -0.737 0.926 1.076 0.057 ---++ --++- 1877237. 0.053 -0.721 0.926 1.077 0.054 ---++ --++- 355657. 0.059 -0.709 0.926 1.065 0.060 ---++ --++- 90533. 0.050 -0.754 0.926 1.068 0.050 ---++ --++- 724129. 0.050 -0.724 0.926 1.085 0.051 ---++ --++- 1126017. 0.056 -0.724 0.926 1.063 0.056 ---++ --++- 178949. 0.055 -0.738 0.926 1.082 0.055 ---++ --++- 1214705. 0.057 -0.735 0.926 1.070 0.057 ---++ --++- 267325. 0.054 -0.742 0.926 1.059 0.054 ---++ --++- 1765229. 0.051 -0.763 0.926 1.072 0.051 ---++ --++- 242941. 0.055 -0.711 0.926 1.070 0.057 ---++ --++- 1397105. 0.051 -0.646 0.926 1.074 0.062 ---++ --++- 1294081. 0.054 -0.747 0.926 1.070 0.054 ---++ --++- 455133. 0.059 -0.708 0.926 1.052 0.061 ---++ --++- 429953. 0.051 -0.736 0.926 1.072 0.052 ---++ --++- 630785. 0.058 -0.727 0.926 1.063 0.059 ---++ --++- 2086497. 0.057 -0.660 0.926 1.055 0.065 ---++ --++- 198173. 0.065 -0.679 0.926 1.041 0.070 ---++ --++- 147469. 0.060 -0.753 0.926 1.052 0.060 ---++ --++- 1589573. 0.059 -0.700 0.926 1.070 0.062 ---++ --++- 1734193. 0.056 -0.718 0.926 1.075 0.057 ---++ --++- 1830777. 0.058 -0.733 0.926 1.075 0.058 ---++ --++- 2069857. 0.053 -0.707 0.926 1.061 0.055 ---++ --++- 1530229. 0.058 -0.664 0.926 1.069 0.065 ---++ --++- 1157341. 0.058 -0.716 0.926 1.074 0.059 ---++ --++- 2095349. 0.055 -0.693 0.926 1.090 0.058 ---++ --++- 765197. 0.056 -0.742 0.926 1.063 0.056 ---++ --++- 983789. 0.057 -0.631 0.926 1.076 0.071 ---++ --++- 514685. 0.058 -0.724 0.926 1.062 0.059 ---++ --++- 1188253. 0.054 -0.737 0.926 1.063 0.055 ---++ --++- 6605. 0.052 -0.659 0.926 1.079 0.060 ---++ --++- 100717. 0.050 -0.698 0.926 1.082 0.052 ---++ --++- 1766257. 0.057 -0.761 0.926 1.076 0.057 ---++ --++- 339573. 0.061 -0.716 0.926 1.061 0.062 ---++ --++- 102937. 0.054 -0.733 0.926 1.073 0.054 ---++ --++- 440409. 0.060 -0.756 0.926 1.070 0.060 ---++ --++- 464681. 0.060 -0.673 0.926 1.066 0.066 ---++ --++- 1770377. 0.065 -0.711 0.926 1.043 0.066 ---++ --++- 1875181. 0.059 -0.752 0.926 1.059 0.059 ---++ --++- 1337933. 0.052 -0.688 0.926 1.069 0.056 ---++ --++- 925357. 0.066 -0.657 0.926 1.043 0.075 ---++ --++- 742181. 0.057 -0.751 0.926 1.072 0.057 ---++ --++- 1077413. 0.053 -0.773 0.926 1.075 0.053 ---++ --++- 1898541. 0.055 -0.749 0.926 1.063 0.055 ---++ --++- 72605. 0.057 -0.717 0.926 1.064 0.058 ---++ --++- 154773. 0.052 -0.743 0.926 1.064 0.052 ---++ --++- 419669. 0.060 -0.746 0.926 1.064 0.060 ---++ --++- 1193841. 0.049 -0.728 0.926 1.079 0.049 ---++ --++- 773865. 0.055 -0.748 0.926 1.073 0.055 ---++ --++- 5965. 0.054 -0.656 0.926 1.056 0.062 ---++ --++- 1512297. 0.057 -0.739 0.926 1.081 0.057 ---++ --++- 707177. 0.057 -0.749 0.926 1.075 0.057 ---++ --++- 1731257. 0.058 -0.732 0.926 1.056 0.058 ---++ --++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 119 0.060 - 0.080 32 0.080 - 0.100 4 0.100 - 0.120 8 0.120 - 0.140 12 0.140 - 0.160 10 0.160 - 0.180 13 0.180 - 0.200 13 0.200 - 0.220 14 0.220 - 0.240 9 0.240 - 0.260 6 0.260 - 0.280 8 0.280 - 0.300 3 0.300 - 0.320 1 0.320 - 0.340 1 0.340 - 0.360 3 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 149317. with CFOM = 0.0480 1.2 seconds CPU time Tangent expanded to 361 out of 361 E greater than 1.200 Highest memory used = 1590 / 3847 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 12 GRID -2.778 -2 -2 2.778 2 2 E-Fourier for 2008lsh045 in Pna2(1) Maximum = 241.93, minimum = -77.10 highest memory used = 8774 / 6726 0.0 seconds CPU time Peak list optimization RE = 0.181 for 16 surviving atoms and 361 E-values Highest memory used = 1589 / 3249 0.0 seconds CPU time E-Fourier for 2008lsh045 in Pna2(1) Maximum = 252.84, minimum = -87.40 highest memory used = 8774 / 6726 0.0 seconds CPU time Peak list optimization RE = 0.167 for 16 surviving atoms and 361 E-values Highest memory used = 1589 / 3249 0.0 seconds CPU time E-Fourier for 2008lsh045 in Pna2(1) Maximum = 262.54, minimum = -63.96 highest memory used = 8774 / 6726 0.0 seconds CPU time Molecule 1 scale 0.735 inches = 1.866 cm per Angstrom 18 19 14 9 10 4 20 21 5 7 21 22 3 22 3 1 24 6 24 2 2 17 13 8 11 23 16 12 18 15 19 Atom Peak x y z SOF Height Distances and Angles 1 263. 0.1194 0.7788 0.7143 1.000 2.20 0 6 1.152 0 22 1.768 133.7 0 24 1.193 138.9 62.1 2 246. -0.0905 0.7143 0.7982 1.000 1.64 0 6 1.343 0 13 1.436 122.9 7 24 2.000 90.4 142.2 3 237. -0.0946 0.7961 0.6213 1.000 2.38 0 5 1.421 0 6 1.396 123.6 0 21 1.408 42.2 165.8 6 22 1.633 112.4 117.8 74.5 7 24 2.019 146.0 88.1 105.8 50.8 4 227. -0.1057 0.8016 0.4138 1.000 2.56 0 5 1.422 0 14 1.450 119.0 0 21 1.282 43.8 144.7 5 193. -0.0374 0.8433 0.5166 1.000 2.81 0 3 1.421 0 4 1.422 118.1 0 7 1.415 123.6 118.3 0 20 1.931 148.1 73.5 54.5 0 21 1.018 68.2 60.8 146.1 97.7 6 189. -0.0069 0.7661 0.7155 1.000 2.10 0 1 1.152 0 2 1.343 128.0 0 3 1.396 122.0 109.8 7 188. 0.0831 0.9298 0.5090 1.000 3.48 0 5 1.415 0 10 1.302 123.8 0 20 1.599 79.4 57.4 8 182. -0.0914 0.5656 0.9571 1.000 0.41 0 13 1.388 0 16 1.351 122.4 0 23 1.604 57.2 89.8 9 181. 0.0676 0.9244 0.3052 1.000 3.57 0 10 1.500 0 14 1.318 121.6 0 20 1.599 54.4 79.3 10 178. 0.1351 0.9741 0.4133 1.000 3.88 0 7 1.302 0 9 1.500 117.5 0 20 1.418 71.9 66.4 11 173. 0.0771 0.7435 0.9639 1.000 1.77 0 12 1.348 0 13 1.390 121.2 0 17 1.040 132.1 98.8 0 18 1.461 45.2 87.3 172.8 0 23 1.789 86.2 52.2 141.6 41.4 12 168. 0.1223 0.7075 1.0687 1.000 1.43 0 11 1.348 0 15 1.441 119.9 0 18 1.084 72.9 68.6 13 166. -0.0321 0.6752 0.9066 1.000 1.28 0 2 1.436 0 8 1.388 117.8 0 11 1.390 123.3 118.9 0 17 1.859 93.7 145.4 33.6 0 18 1.968 150.8 77.5 47.9 81.4 0 23 1.445 121.7 68.9 78.3 108.0 36.9 14 165. -0.0506 0.8502 0.3061 1.000 3.00 0 4 1.450 0 9 1.318 119.3 0 19 1.532 125.5 114.3 0 20 1.873 74.8 57.0 149.4 15 155. 0.0653 0.5908 1.1193 1.000 0.51 0 12 1.441 0 16 1.420 118.2 0 18 1.453 44.0 87.7 16 132. -0.0422 0.5194 1.0578 1.000 0.00 0 8 1.351 0 15 1.420 119.1 0 18 1.990 77.4 46.9 17 68. 0.1338 0.7799 0.8939 1.000 2.09 0 11 1.040 0 13 1.859 47.6 18 56. 0.0027 0.7073 1.0696 1.000 1.42 0 11 1.461 0 12 1.084 61.9 0 13 1.968 44.9 98.7 0 15 1.453 111.9 67.4 108.3 0 16 1.990 106.6 101.9 74.6 45.5 0 23 1.190 84.2 144.9 46.9 123.2 77.9 4 19 1.958 133.8 119.0 134.5 109.3 117.1 90.5 19 54. -0.1008 0.8049 0.1881 1.000 2.73 0 14 1.532 3 18 1.958 131.1 20 53. -0.0208 0.9850 0.4103 1.000 3.95 0 5 1.931 0 7 1.599 46.1 0 9 1.599 103.9 97.1 0 10 1.418 90.1 50.7 59.3 0 14 1.873 81.2 107.0 43.7 95.8 21 53. -0.1491 0.8333 0.5140 1.000 2.73 0 3 1.408 0 4 1.282 130.0 0 5 1.018 69.6 75.4 6 22 1.850 58.3 120.3 122.0 22 53. 0.2524 0.7850 0.6044 1.000 2.33 0 1 1.768 0 24 1.604 41.1 2 3 1.633 118.2 77.2 5 21 1.850 136.4 105.7 47.2 23 53. -0.1054 0.7070 1.0122 1.000 1.45 0 8 1.604 0 11 1.789 89.5 0 13 1.445 53.9 49.5 0 18 1.190 99.5 54.3 96.2 24 49. 0.2278 0.7145 0.7246 1.000 1.72 0 1 1.193 0 22 1.604 76.8 1 2 2.000 121.1 95.6 2 3 2.019 128.8 52.1 67.8 Atom Code x y z Height Symmetry transformation 2 1 0.4095 0.7857 0.7982 2.22 0.5000+X 1.5000-Y 0.0000+Z 3 2 0.4054 0.7039 0.6213 1.72 0.5000+X 1.5000-Y 0.0000+Z 18 3 0.0027 0.7073 0.0696 2.07 0.0000+X 0.0000+Y -1.0000+Z 19 4 -0.1008 0.8049 1.1881 2.07 0.0000+X 0.0000+Y 1.0000+Z 21 5 0.3509 0.6667 0.5140 1.50 0.5000+X 1.5000-Y 0.0000+Z 22 6 -0.2476 0.7150 0.6044 1.77 -0.5000+X 1.5000-Y 0.0000+Z 24 7 -0.2722 0.7855 0.7246 2.22 -0.5000+X 1.5000-Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008lsh045 finished at 17:07:38 Total CPU time: 1.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++