+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008lsh050 started at 15:09:48 on 21 Jul 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh050 in Pna2(1) CELL 0.71073 10.5957 7.6655 9.2544 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0003 0.0002 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 32 36 4 8 V = 751.65 At vol = 17.1 F(000) = 320.0 mu = 0.10 mm-1 Max single Patterson vector = 33.7 cell wt = 604.65 rho = 1.336 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 0 1 1 0 0 0 1 0 h k l F*F Sigma Why Rejected 0.00 1.00 -2.00 5.57 0.60 Observed but should be systematically absent 0.00 -1.00 2.00 7.60 0.60 Observed but should be systematically absent 0.00 -1.00 -2.00 9.22 1.99 Observed but should be systematically absent 0.00 1.00 2.00 5.63 1.25 Observed but should be systematically absent 1.00 0.00 -1.00 7.50 1.85 Observed but should be systematically absent -1.00 0.00 -4.00 9.75 1.85 Observed but should be systematically absent 1.00 0.00 -4.00 11.84 1.31 Observed but should be systematically absent 1.00 0.00 4.00 8.89 1.96 Observed but should be systematically absent -1.00 0.00 4.00 7.34 1.54 Observed but should be systematically absent 7319 Reflections read, of which 515 rejected Maximum h, k, l and 2-Theta = 13. 9. 11. 54.93 902 Unique reflections, of which 877 observed R(int) = 0.0296 R(sigma) = 0.0195 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. 6. 18. 24. 38. 35. 34. 34. 52. 70. 103. 151. 226. N(measured) 4. 6. 18. 24. 38. 35. 34. 34. 53. 70. 105. 154. 238. N(theory) 4. 7. 20. 24. 38. 35. 34. 34. 53. 70. 105. 154. 238. 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 = 1826 / 4510 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 259 198 161 131 104 84 69 54 43 33 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.634 0.888 0.892 0.712 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008lsh050 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 9 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 94 mtpr 40 mnqr 10 TREF np 256. nE 129 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -18 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 94 Reflections and 1010. unique TPR for phase annealing 113 Phases refined using 1515. unique TPR 113 Reflections and 1515. unique TPR for R(alpha) 0.0 seconds CPU time 233 Unique negative quartets found, 233 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2134 / 9083 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 2 0 1.853 0.60 0 4 0 1.366 0.09 6 2 0 1.603 0.47 10 2 0 1.587 0.79 Expected value of Sigma-1 = 0.657 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 1 2 2.120 random phase 2 2 2 2.187 random phase 4 1 4 2.071 random phase 3 5 3 2.020 random phase 2 2 0 1.853 0 or 180 at random 2 2 5 1.543 random phase 1 1 4 1.671 random phase 0 4 0 1.366 180 sigma-1 = 0.092 2 5 4 1.471 random phase 1 2 6 1.280 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 108 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2924 / 34981 0.0 seconds CPU time STRUCTURE SOLUTION for 2008lsh050 in Pna2(1) Phase annealing cycle: 1 Beta = 0.18182 Ralpha 0.139 0.153 0.087 0.166 0.264 0.144 0.132 0.137 0.151 0.190 0.111 0.173 0.165 0.122 0.119 0.115 0.154 0.120 0.136 0.136 Nqual -0.292-0.328-0.094-0.296-0.444 0.251-0.357-0.557-0.249-0.040-0.137-0.253-0.180-0.522-0.131-0.344-0.240-0.079 0.181-0.249 Mabs 0.853 0.844 0.994 0.849 0.741 0.992 1.029 0.862 0.868 0.783 1.012 0.800 0.869 0.899 1.025 1.021 0.853 0.938 1.032 0.868 Phase annealing cycle: 2 Beta = 0.20202 Ralpha 0.220 0.185 0.102 0.175 0.339 0.140 0.123 0.186 0.137 0.285 0.135 0.304 0.191 0.162 0.130 0.131 0.217 0.180 0.127 0.208 Nqual -0.415-0.412-0.523-0.609-0.589-0.291-0.452-0.515-0.387-0.484-0.495-0.457-0.469-0.573-0.410-0.346-0.404-0.377-0.374-0.427 Mabs 0.748 0.794 0.910 0.822 0.677 0.926 0.913 0.786 0.857 0.722 0.881 0.707 0.829 0.836 0.917 0.882 0.783 0.810 0.895 0.788 Phase annealing cycle: 3 Beta = 0.22446 Ralpha 0.206 0.137 0.103 0.121 0.307 0.132 0.121 0.187 0.144 0.240 0.127 0.258 0.160 0.142 0.119 0.104 0.216 0.129 0.115 0.158 Nqual -0.417-0.407-0.556-0.547-0.723-0.490-0.398-0.588-0.384-0.367-0.464-0.600-0.495-0.610-0.512-0.469-0.501-0.619-0.484-0.302 Mabs 0.763 0.877 0.924 0.897 0.692 0.941 0.937 0.804 0.864 0.752 0.913 0.732 0.900 0.868 0.962 0.949 0.808 0.876 0.965 0.865 Phase annealing cycle: 4 Beta = 0.24940 Ralpha 0.197 0.129 0.118 0.131 0.333 0.110 0.112 0.269 0.133 0.227 0.104 0.196 0.146 0.159 0.139 0.120 0.204 0.128 0.144 0.139 Nqual -0.452-0.523-0.464-0.552-0.698-0.487-0.357-0.696-0.533-0.557-0.437-0.640-0.572-0.553-0.538-0.520-0.407-0.620-0.486-0.299 Mabs 0.786 0.885 0.935 0.896 0.681 0.951 0.979 0.718 0.874 0.753 0.934 0.785 0.893 0.849 0.918 0.923 0.831 0.884 0.924 0.924 Phase annealing cycle: 5 Beta = 0.27712 Ralpha 0.186 0.169 0.101 0.098 0.292 0.140 0.126 0.183 0.143 0.272 0.090 0.207 0.124 0.128 0.150 0.104 0.217 0.115 0.136 0.127 Nqual -0.498-0.527-0.577-0.494-0.613-0.318-0.373-0.674-0.494-0.574-0.527-0.639-0.526-0.327-0.491-0.437-0.450-0.648-0.459-0.420 Mabs 0.806 0.845 0.919 0.913 0.705 0.949 0.976 0.782 0.849 0.719 0.961 0.782 0.962 0.900 0.925 0.938 0.801 0.874 0.928 0.911 Phase annealing cycle: 6 Beta = 0.30791 Ralpha 0.130 0.150 0.098 0.120 0.170 0.112 0.114 0.206 0.094 0.216 0.083 0.147 0.125 0.104 0.125 0.099 0.166 0.094 0.120 0.108 Nqual -0.446-0.559-0.581-0.486-0.584-0.351-0.535-0.661-0.549-0.588-0.593-0.616-0.524-0.472-0.452-0.545-0.538-0.666-0.378-0.430 Mabs 0.862 0.860 0.933 0.917 0.797 0.979 0.981 0.779 0.898 0.759 0.944 0.841 0.911 0.917 0.950 0.963 0.852 0.909 0.972 0.932 Phase annealing cycle: 7 Beta = 0.34212 Ralpha 0.109 0.136 0.099 0.105 0.165 0.116 0.113 0.174 0.104 0.237 0.078 0.129 0.149 0.113 0.109 0.106 0.155 0.108 0.114 0.123 Nqual -0.404-0.460-0.551-0.481-0.678-0.368-0.463-0.701-0.508-0.595-0.594-0.675-0.518-0.571-0.501-0.552-0.466-0.613-0.366-0.463 Mabs 0.900 0.873 0.942 0.981 0.822 0.982 1.009 0.834 0.927 0.755 0.975 0.855 0.953 0.949 0.957 0.950 0.867 0.927 0.992 0.934 Phase annealing cycle: 8 Beta = 0.38013 Ralpha 0.116 0.110 0.095 0.112 0.141 0.107 0.125 0.155 0.100 0.202 0.083 0.133 0.136 0.117 0.116 0.112 0.137 0.108 0.105 0.114 Nqual -0.452-0.488-0.573-0.457-0.531-0.397-0.455-0.579-0.437-0.435-0.582-0.693-0.565-0.431-0.513-0.533-0.410-0.608-0.454-0.399 Mabs 0.895 0.921 0.932 0.972 0.878 1.000 0.970 0.841 0.901 0.780 0.959 0.846 0.951 0.939 0.942 0.940 0.877 0.923 0.947 0.913 Phase annealing cycle: 9 Beta = 0.42237 Ralpha 0.119 0.109 0.105 0.115 0.125 0.118 0.124 0.108 0.086 0.173 0.093 0.124 0.133 0.118 0.123 0.101 0.132 0.094 0.088 0.102 Nqual -0.490-0.456-0.612-0.505-0.501-0.451-0.481-0.586-0.496-0.352-0.554-0.610-0.407-0.506-0.450-0.439-0.544-0.462-0.419-0.366 Mabs 0.890 0.911 0.920 0.944 0.918 1.000 0.984 0.906 0.934 0.814 0.945 0.864 0.971 0.958 0.958 0.980 0.891 0.960 0.980 0.944 Phase annealing cycle: 10 Beta = 0.46930 Ralpha 0.108 0.109 0.089 0.099 0.114 0.116 0.097 0.119 0.101 0.156 0.086 0.136 0.114 0.114 0.126 0.120 0.136 0.096 0.131 0.100 Nqual -0.468-0.442-0.657-0.500-0.333-0.429-0.423-0.609-0.504-0.322-0.595-0.656-0.522-0.439-0.507-0.452-0.440-0.603-0.573-0.430 Mabs 0.895 0.934 0.934 0.965 0.939 1.002 0.987 0.907 0.929 0.834 0.985 0.866 0.989 0.972 0.954 0.968 0.905 0.958 0.962 0.961 Phase refinement cycle: 1 Ralpha 0.148 0.124 0.147 0.121 0.173 0.145 0.144 0.201 0.142 0.224 0.093 0.195 0.169 0.166 0.161 0.151 0.158 0.103 0.158 0.161 Nqual -0.213-0.298-0.533-0.558-0.278-0.252-0.206-0.484-0.359-0.259-0.524-0.541-0.328-0.343-0.402-0.337-0.226-0.412-0.367-0.236 Mabs 0.830 0.870 0.833 0.902 0.873 0.900 0.900 0.799 0.842 0.763 0.911 0.795 0.867 0.862 0.856 0.896 0.862 0.899 0.875 0.854 Phase refinement cycle: 2 Ralpha 0.088 0.103 0.090 0.092 0.132 0.109 0.115 0.124 0.123 0.107 0.069 0.123 0.140 0.112 0.127 0.103 0.118 0.104 0.123 0.100 Nqual -0.214-0.403-0.506-0.543-0.269-0.176-0.274-0.404-0.401-0.270-0.705-0.599-0.311-0.489-0.427-0.419-0.443-0.549-0.341-0.360 Mabs 0.987 1.026 0.984 1.041 0.997 1.032 1.007 0.960 0.945 0.967 1.068 0.946 0.994 0.969 0.972 0.993 1.007 1.040 1.000 1.000 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.099 -0.381 -0.301 0.964 0.236 -+-+ 810089. 0.102 -0.451 -0.801 0.989 0.191 +++- 1953293. 0.093 -0.592 1.000 0.959 0.118 +--+ 1377857. 0.101 -0.572 -0.163 1.039 0.133 ++++ 597829. 0.136 -0.325 -0.301 0.964 0.316 -+-+ 891993. 0.101 -0.285 -0.361 1.011 0.318 -+++ 265661. 0.110 -0.253 -0.301 0.994 0.357 -+-+ 1328305. 0.128 -0.373 -0.301 0.978 0.270 -+-+ 350069. 0.112 -0.383 0.102 0.939 0.246 --+- 1750345. 0.120 -0.147 1.000 0.950 0.483 +--+ 363117. 0.065 -0.724 0.939 1.046 0.066 +-++ 1815585. 0.112 -0.526 -0.361 0.967 0.162 -+++ 689317. 0.131 -0.354 -0.361 0.970 0.288 -+++ 1349433. 0.127 -0.447 -0.939 0.950 0.218 -+-- 455709. 0.121 -0.400 0.801 0.971 0.244 ---+ 181393. 0.104 -0.370 -0.301 0.981 0.248 -+-+ 906965. 0.109 -0.541 -0.741 0.992 0.153 ++-- 340521. 0.094 -0.662 -0.162 1.029 0.102 ++++ 1702605. 0.127 -0.393 -0.301 0.970 0.255 -+-+ 124417. 0.110 -0.444 -0.741 0.963 0.203 ++-- 622085. 0.101 -0.366 0.741 0.942 0.249 --++ 1013273. 0.088 -0.174 -0.361 1.018 0.420 -+++ 872061. 0.065 -0.691 0.939 1.046 0.068 +-++ 166001. 0.064 -0.719 0.939 1.044 0.065 +-++ 830005. 0.131 -0.325 -0.361 0.998 0.312 -+++ 2052873. 0.140 -0.593 -0.801 0.861 0.165 +++- 1875757. 0.094 -0.567 -0.741 0.972 0.128 ++-- 990177. 0.126 -0.304 -0.361 1.005 0.325 -+++ 756581. 0.111 -0.572 0.801 0.967 0.143 ---+ 1685753. 0.125 -0.516 -0.102 0.890 0.179 ++-+ 40157. 0.097 -0.561 0.939 1.007 0.133 +-++ 200785. 0.096 -0.457 0.102 0.963 0.182 --+- 1013441. 0.102 -0.410 0.163 0.956 0.218 ---- 1642629. 0.127 -0.416 0.801 0.968 0.239 ---+ 1921689. 0.106 -0.456 1.000 0.962 0.192 +--+ 1131949. 0.126 -0.431 -0.301 0.985 0.228 -+-+ 1757525. 0.141 -0.288 0.801 0.968 0.354 ---+ 1065297. 0.128 -0.333 0.801 0.953 0.302 ---+ 399017. 0.145 -0.313 -0.361 0.954 0.335 -+++ 76845. 0.099 -0.532 0.361 0.953 0.146 +--- 1484681. 0.110 -0.356 0.102 0.939 0.265 --+- 1518025. 0.131 -0.337 0.102 0.916 0.302 --+- 303605. 0.127 -0.309 -0.301 0.978 0.322 -+-+ 351505. 0.110 -0.250 0.741 0.996 0.360 --++ 1298669. 0.061 -0.713 0.939 1.042 0.062 +-++ 70301. 0.134 -0.243 -0.301 0.982 0.391 -+-+ 851005. 0.129 -0.356 0.801 0.985 0.284 ---+ 1135797. 0.060 -0.717 0.939 1.048 0.062 +-++ 82133. 0.123 -0.354 -0.361 0.985 0.279 -+++ 177441. 0.113 -0.447 0.740 0.922 0.205 --++ 1227053. 0.092 -0.471 0.301 0.992 0.170 +-+- 478737. 0.111 -0.296 0.801 0.987 0.317 ---+ 887205. 0.121 -0.397 0.102 0.931 0.246 --+- 905613. 0.126 -0.541 0.163 0.961 0.169 ---- 1208605. 0.073 -0.695 0.939 1.048 0.076 +-++ 1415041. 0.115 -0.224 -0.361 1.016 0.391 -+++ 783749. 0.124 -0.280 0.801 0.978 0.345 ---+ 1773469. 0.055 -0.740 0.939 1.047 0.056* +-++ 807597. 0.110 -0.399 -0.301 0.987 0.233 -+-+ 1001477. 0.100 -0.472 -0.301 0.995 0.178 -+-+ 1612985. 0.117 -0.416 0.102 0.930 0.228 --+- 866769. 0.124 -0.358 -0.301 0.976 0.278 -+-+ 946769. 0.124 -0.183 0.741 1.026 0.446 --++ 1878017. 0.125 -0.507 0.163 0.945 0.184 ---- 1412773. 0.136 -0.454 1.000 0.917 0.224 +--+ 471113. 0.135 -0.352 -1.000 0.965 0.294 -++- 522161. 0.060 -0.647 0.301 1.050 0.071 +-+- 695237. 0.128 -0.473 0.740 0.912 0.205 --++ 772409. 0.104 -0.499 0.301 0.992 0.167 +-+- 1764893. 0.108 -0.525 0.361 0.938 0.159 +--- 1706773. 0.109 -0.562 0.163 0.967 0.145 ---- 1804545. 0.098 -0.345 0.801 0.992 0.262 ---+ 1308801. 0.107 -0.439 0.361 0.945 0.204 +--- 384609. 0.058 -0.706 0.939 1.041 0.060 +-++ 258413. 0.070 -0.652 0.939 1.038 0.079 +-++ 1621645. 0.109 -0.454 -1.000 1.006 0.197 -++- 137105. 0.072 -0.589 0.939 1.013 0.098 +-++ 1058985. 0.129 -0.624 0.741 0.936 0.144 --++ 2063305. 0.116 -0.254 -0.361 0.989 0.363 -+++ 1172861. 0.121 -0.364 -0.301 0.986 0.270 -+-+ 152157. 0.109 -0.595 0.801 0.966 0.133 ---+ 623117. 0.063 -0.700 0.939 1.047 0.066 +-++ 1981097. 0.113 -0.521 -0.301 0.969 0.165 -+-+ 395677. 0.128 -0.343 0.163 0.980 0.293 ---- 1974321. 0.124 -0.294 -0.361 0.998 0.332 -+++ 2073941. 0.121 -0.401 0.163 0.936 0.243 ---- 2029093. 0.102 -0.562 -0.801 1.001 0.137 +++- 1978385. 0.123 -0.408 0.102 0.929 0.239 --+- 180861. 0.143 -0.253 -0.301 0.956 0.390 -+-+ 173189. 0.105 -0.578 0.163 0.972 0.135 ---- 1509021. 0.136 -0.366 -0.301 0.959 0.283 -+-+ 594437. 0.106 -0.221 0.801 1.008 0.386 ---+ 1934321. 0.068 -0.608 0.939 1.051 0.088 +-++ 617645. 0.123 -0.403 0.801 0.965 0.243 ---+ 1663073. 0.110 -0.231 -0.301 0.995 0.379 -+-+ 1503317. 0.096 -0.299 -0.301 0.994 0.299 -+-+ 568129. 0.101 -0.540 0.163 0.974 0.146 ---- 1559293. 0.112 -0.250 -0.361 1.007 0.362 -+++ 937449. 0.133 -0.299 -0.301 0.981 0.336 -+-+ 2023965. 0.137 -0.480 0.801 0.941 0.210 ---+ 65721. 0.112 -0.385 -0.301 0.989 0.245 -+-+ 1479597. 0.112 -0.210 -0.301 0.997 0.403 -+-+ 1837765. 0.099 -0.605 0.801 0.979 0.120 ---+ 1498117. 0.128 -0.172 -0.361 0.982 0.463 -+++ 500389. 0.112 -0.291 -0.301 0.987 0.322 -+-+ 761253. 0.088 -0.318 0.740 1.016 0.275 --++ 434657. 0.123 -0.190 -0.301 1.000 0.437 -+-+ 571681. 0.087 -0.307 0.102 0.973 0.283 --+- 1868361. 0.109 -0.395 0.801 0.961 0.236 ---+ 1977345. 0.128 -0.295 -0.301 0.997 0.335 -+-+ 1131057. 0.124 -0.363 -0.301 0.968 0.273 -+-+ 1337385. 0.089 -0.268 -0.361 1.021 0.322 -+++ 1277653. 0.086 -0.576 0.939 0.982 0.117 +-++ 1442965. 0.135 -0.222 -0.301 0.970 0.414 -+-+ 1190989. 0.118 -0.217 -0.301 0.985 0.403 -+-+ 733881. 0.122 -0.509 0.163 0.940 0.180 ---- 341517. 0.055 -0.709 0.939 1.048 0.057 +-++ 221921. 0.140 -0.553 0.801 0.940 0.179 ---+ 84437. 0.105 -0.293 0.102 0.995 0.315 --+- 985637. 0.107 -0.330 -0.361 1.011 0.283 -+++ 2038433. 0.101 -0.361 -0.361 0.990 0.252 -+++ 738873. 0.138 -0.293 -0.361 0.962 0.346 -+++ 1353721. 0.133 -0.337 -0.301 0.987 0.303 -+-+ 2047617. 0.109 -0.253 -0.361 0.996 0.355 -+++ 1049361. 0.067 -0.715 0.939 1.052 0.068 +-++ 1976317. 0.126 -0.191 0.801 0.971 0.439 ---+ 288593. 0.110 -0.291 0.741 0.995 0.321 --++ 1597213. 0.127 -0.395 -0.301 0.975 0.253 -+-+ 1340501. 0.067 -0.646 0.939 1.050 0.078 +-++ 1887617. 0.060 -0.739 0.939 1.049 0.060 +-++ 1767049. 0.068 -0.679 0.939 1.047 0.073 +-++ 136033. 0.064 -0.714 0.939 1.043 0.065 +-++ 1303673. 0.059 -0.670 0.939 1.033 0.065 +-++ 226909. 0.056 -0.733 0.939 1.052 0.057 +-++ 1609501. 0.062 -0.720 0.939 1.043 0.063 +-++ 1060253. 0.074 -0.670 0.939 1.038 0.080 +-++ 355657. 0.066 -0.686 0.939 1.042 0.070 +-++ 1611337. 0.063 -0.723 0.939 1.035 0.064 +-++ 1342605. 0.063 -0.682 0.939 1.043 0.068 +-++ 391669. 0.052 -0.706 0.939 1.056 0.054* +-++ 540025. 0.071 -0.633 0.939 1.036 0.085 +-++ 267325. 0.066 -0.676 0.939 1.051 0.071 +-++ 830865. 0.066 -0.694 0.939 1.054 0.069 +-++ 681877. 0.055 -0.700 0.939 1.052 0.058 +-++ 1863409. 0.065 -0.653 0.301 1.057 0.074 +-+- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 7 0.060 - 0.080 21 0.080 - 0.100 4 0.100 - 0.120 5 0.120 - 0.140 11 0.140 - 0.160 12 0.160 - 0.180 15 0.180 - 0.200 12 0.200 - 0.220 19 0.220 - 0.240 16 0.240 - 0.260 20 0.260 - 0.280 18 0.280 - 0.300 13 0.300 - 0.320 9 0.320 - 0.340 22 0.340 - 0.360 12 0.360 - 0.380 8 0.380 - 0.400 11 0.400 - 0.420 7 0.420 - 0.440 9 0.440 - 0.460 2 0.460 - 0.480 2 0.480 - 0.500 1 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 391669. with CFOM = 0.0537 0.9 seconds CPU time Tangent expanded to 259 out of 259 E greater than 1.200 Highest memory used = 1182 / 2794 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 11 GRID -3.125 -2 -2 3.125 2 2 E-Fourier for 2008lsh050 in Pna2(1) Maximum = 268.39, minimum = -77.76 highest memory used = 8726 / 5544 0.0 seconds CPU time Peak list optimization RE = 0.182 for 11 surviving atoms and 259 E-values Highest memory used = 1541 / 2331 0.0 seconds CPU time E-Fourier for 2008lsh050 in Pna2(1) Maximum = 276.36, minimum = -78.13 highest memory used = 8726 / 5544 0.0 seconds CPU time Peak list optimization RE = 0.173 for 11 surviving atoms and 259 E-values Highest memory used = 1541 / 2331 0.0 seconds CPU time E-Fourier for 2008lsh050 in Pna2(1) Maximum = 258.67, minimum = -89.87 highest memory used = 8726 / 5544 0.0 seconds CPU time Molecule 1 scale 0.828 inches = 2.103 cm per Angstrom 13 15 3 5 8 16 2 10 7 17 11 4 12 1 9 6 18 14 16 17 Atom Peak x y z SOF Height Distances and Angles 1 259. 0.5243 0.1294 0.0991 1.000 0.56 0 4 1.431 0 10 1.306 127.9 0 12 2.029 160.0 34.6 2 251. 0.7240 0.7969 0.1478 1.000 1.11 0 7 1.339 0 11 1.402 119.0 0 15 1.231 86.2 141.1 3 237. 0.4928 0.0565 0.3268 1.000 0.80 0 10 1.148 0 17 2.015 65.1 4 231. 0.5804 0.2989 0.1081 1.000 0.66 0 1 1.431 0 6 1.349 122.1 0 8 1.447 116.4 121.1 5 229. 0.5963 0.5738 0.2351 1.000 1.49 0 7 1.389 0 8 1.409 122.6 0 13 1.000 111.3 109.3 6 220. 0.6537 0.3639 0.0018 1.000 0.19 0 4 1.349 0 9 1.362 122.3 7 220. 0.6760 0.6370 0.1282 1.000 0.97 0 2 1.339 0 5 1.389 117.0 0 9 1.428 124.4 118.5 0 13 1.984 96.3 28.0 133.7 0 15 1.759 44.3 81.2 145.6 55.0 0 18 1.875 108.7 90.8 73.5 116.6 137.9 8 219. 0.5425 0.4058 0.2295 1.000 1.39 0 4 1.447 0 5 1.409 115.7 0 13 1.979 131.1 28.5 9 202. 0.7064 0.5257 0.0094 1.000 0.29 0 6 1.362 0 7 1.428 119.4 0 14 1.292 124.4 114.5 0 18 2.008 94.5 63.5 97.4 10 190. 0.4917 0.0266 0.2052 1.000 0.60 0 1 1.306 0 3 1.148 127.8 0 12 1.208 107.6 121.3 0 17 1.853 81.3 80.6 91.3 11 178. 0.7909 0.8757 0.0346 1.000 0.73 0 2 1.402 12 62. 0.4246 -0.0860 0.1559 1.000 0.73 0 1 2.029 0 10 1.208 37.8 13 60. 0.6324 0.5940 0.3335 1.000 1.37 0 5 1.000 0 7 1.984 40.7 0 8 1.979 42.2 76.5 0 15 1.739 94.1 55.9 132.3 14 54. 0.7611 0.6036 -0.0975 1.000 0.00 0 9 1.292 0 16 1.252 126.2 15 53. 0.7358 0.7557 0.2757 1.000 1.02 0 2 1.231 0 7 1.759 49.5 0 13 1.739 114.5 69.1 16 52. 0.7169 0.6229 -0.2219 1.000 0.27 0 14 1.252 2 17 1.796 124.6 17 52. 0.3577 0.1814 0.2138 1.000 2.10 0 3 2.015 0 10 1.853 34.2 1 16 1.796 122.5 152.4 18 51. 0.5408 0.6522 -0.0019 1.000 1.92 0 7 1.875 0 9 2.008 43.0 Atom Code x y z Height Symmetry transformation 16 1 0.2831 0.3771 0.2781 3.33 1.0000-X 1.0000-Y 0.5000+Z 17 2 0.6423 0.8186 -0.2862 1.37 1.0000-X 1.0000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008lsh050 finished at 15:09:49 Total CPU time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++