+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007jmw0010 started at 10:43:04 on 23 Apr 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007jmw0010 in P2(1) CELL 0.71073 8.1461 5.9730 9.5815 90.000 100.940 90.000 ZERR 2.00 0.0003 0.0002 0.0003 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O UNIT 20 24 4 4 V = 457.73 At vol = 16.3 F(000) = 204.0 mu = 0.10 mm-1 Max single Patterson vector = 53.5 cell wt = 384.43 rho = 1.395 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6441 Reflections read, of which 11 rejected Maximum h, k, l and 2-Theta = 10. 7. 12. 54.95 1152 Unique reflections, of which 1100 observed R(int) = 0.0284 R(sigma) = 0.0236 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 2. 8. 23. 34. 43. 50. 34. 55. 59. 91. 128. 188. 272. N(measured) 2. 8. 23. 34. 44. 50. 35. 56. 59. 94. 130. 193. 291. N(theory) 5. 10. 24. 34. 44. 50. 35. 56. 59. 94. 130. 193. 291. 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 = 2306 / 5760 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 318 259 219 189 147 123 99 81 65 52 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.744 1.006 0.741 0.863 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2007jmw0010 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 155 mtpr 40 mnqr 10 TREF np 256. nE 209 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -21 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 131 Reflections and 1278. unique TPR for phase annealing 131 Phases refined using 1278. unique TPR 131 Reflections and 1278. unique TPR for R(alpha) 0.0 seconds CPU time 434 Unique negative quartets found, 434 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2138 / 13587 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 2 1.805 0.27 -2 0 4 1.923 0.73 4 0 4 1.210 0.47 6 0 4 1.347 0.41 Expected value of Sigma-1 = 0.401 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 2 6 2.339 random phase -3 1 4 1.867 random phase -1 0 2 2.103 0 or 180 at random -1 3 2 1.647 random phase -1 2 2 1.546 random phase 2 1 0 1.673 random phase 0 2 1 1.281 random phase 2 1 4 1.342 random phase 0 1 4 1.280 random phase -2 4 1 1.421 random phase 1 1 4 1.237 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 272 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5768 / 41480 0.0 seconds CPU time STRUCTURE SOLUTION for 2007jmw0010 in P2(1) Phase annealing cycle: 1 Beta = 0.13229 Ralpha 0.118 0.066 0.094 0.079 0.081 0.094 0.079 0.062 0.071 0.062 0.077 0.277 0.059 0.096 0.078 0.076 0.079 0.121 0.053 0.100 Nqual -0.404 0.102 0.113-0.043-0.164-0.104-0.101-0.268-0.636-0.582 0.060-0.113-0.450-0.351-0.112-0.466 0.056-0.452-0.460 0.109 Mabs 0.898 1.052 1.013 0.992 1.050 0.988 1.010 1.107 1.054 1.047 1.017 0.724 1.067 0.950 1.027 0.976 1.040 0.891 1.114 0.999 Phase annealing cycle: 2 Beta = 0.14699 Ralpha 0.149 0.074 0.084 0.091 0.094 0.134 0.081 0.049 0.074 0.057 0.077 0.477 0.043 0.065 0.064 0.141 0.093 0.177 0.053 0.089 Nqual -0.667-0.483-0.488-0.485-0.602-0.502-0.482-0.577-0.705-0.734-0.368-0.417-0.679-0.697-0.655-0.570-0.271-0.594-0.614-0.218 Mabs 0.845 0.967 0.927 0.907 0.943 0.878 0.907 1.020 0.974 1.003 0.963 0.625 1.020 0.973 1.004 0.846 0.949 0.834 1.060 0.931 Phase annealing cycle: 3 Beta = 0.16333 Ralpha 0.109 0.078 0.086 0.069 0.089 0.103 0.089 0.045 0.070 0.052 0.082 0.267 0.041 0.052 0.058 0.111 0.097 0.075 0.048 0.092 Nqual -0.608-0.494-0.555-0.435-0.590-0.488-0.548-0.574-0.683-0.775-0.665-0.363-0.716-0.758-0.663-0.577-0.375-0.542-0.674-0.273 Mabs 0.926 0.974 0.927 0.939 0.965 0.906 0.912 1.068 0.999 1.040 0.955 0.740 1.016 1.022 1.026 0.875 0.922 0.971 1.064 0.941 Phase annealing cycle: 4 Beta = 0.18147 Ralpha 0.108 0.092 0.095 0.082 0.092 0.082 0.100 0.050 0.065 0.050 0.063 0.149 0.038 0.044 0.051 0.127 0.095 0.059 0.041 0.088 Nqual -0.603-0.503-0.601-0.396-0.549-0.487-0.576-0.591-0.741-0.727-0.646-0.448-0.706-0.762-0.613-0.608-0.442-0.558-0.633-0.216 Mabs 0.915 0.955 0.901 0.930 0.954 0.927 0.909 1.055 1.000 1.019 0.972 0.848 1.013 1.039 1.039 0.853 0.922 1.016 1.082 0.969 Phase annealing cycle: 5 Beta = 0.20164 Ralpha 0.090 0.083 0.076 0.074 0.082 0.090 0.099 0.055 0.062 0.049 0.053 0.058 0.044 0.048 0.047 0.114 0.088 0.062 0.042 0.078 Nqual -0.695-0.579-0.563-0.363-0.582-0.468-0.587-0.612-0.758-0.757-0.656-0.552-0.723-0.782-0.572-0.654-0.473-0.477-0.667-0.271 Mabs 0.935 0.959 0.936 0.948 0.977 0.932 0.913 1.054 1.021 1.044 1.031 1.040 1.032 1.075 1.080 0.884 0.978 1.046 1.079 1.000 Phase annealing cycle: 6 Beta = 0.22404 Ralpha 0.091 0.076 0.082 0.069 0.081 0.072 0.086 0.050 0.056 0.037 0.048 0.057 0.053 0.044 0.042 0.093 0.111 0.060 0.047 0.067 Nqual -0.678-0.593-0.636-0.482-0.643-0.492-0.646-0.675-0.762-0.793-0.662-0.654-0.752-0.768-0.564-0.632-0.566-0.488-0.673-0.171 Mabs 0.955 0.987 0.951 0.954 0.987 0.960 0.932 1.074 1.023 1.060 1.054 1.069 1.019 1.052 1.083 0.901 0.948 1.045 1.060 1.012 Phase annealing cycle: 7 Beta = 0.24894 Ralpha 0.093 0.076 0.089 0.072 0.079 0.079 0.090 0.048 0.058 0.053 0.049 0.057 0.049 0.047 0.050 0.101 0.093 0.063 0.043 0.074 Nqual -0.647-0.591-0.574-0.408-0.654-0.496-0.639-0.629-0.754-0.752-0.610-0.611-0.755-0.774-0.597-0.618-0.563-0.580-0.664-0.382 Mabs 0.962 0.993 0.935 0.956 0.979 0.969 0.944 1.066 1.027 1.033 1.060 1.087 1.019 1.060 1.082 0.907 0.954 1.053 1.075 1.010 Phase annealing cycle: 8 Beta = 0.27660 Ralpha 0.100 0.077 0.081 0.072 0.082 0.086 0.085 0.047 0.049 0.050 0.051 0.060 0.049 0.048 0.045 0.111 0.089 0.062 0.043 0.063 Nqual -0.656-0.577-0.584-0.460-0.657-0.467-0.627-0.591-0.782-0.790-0.642-0.602-0.737-0.778-0.591-0.644-0.578-0.544-0.669-0.474 Mabs 0.956 0.974 0.945 0.965 0.990 0.964 0.973 1.085 1.053 1.051 1.062 1.078 1.026 1.062 1.075 0.895 0.957 1.038 1.063 1.005 Phase annealing cycle: 9 Beta = 0.30733 Ralpha 0.094 0.071 0.087 0.069 0.086 0.068 0.069 0.048 0.048 0.043 0.050 0.058 0.052 0.051 0.048 0.092 0.101 0.058 0.043 0.062 Nqual -0.632-0.631-0.584-0.482-0.610-0.429-0.645-0.577-0.764-0.791-0.682-0.599-0.727-0.782-0.578-0.656-0.530-0.529-0.679-0.477 Mabs 0.972 0.983 0.958 0.978 0.989 0.995 0.985 1.075 1.055 1.059 1.066 1.088 1.055 1.074 1.090 0.928 0.955 1.053 1.081 1.018 Phase annealing cycle: 10 Beta = 0.34148 Ralpha 0.089 0.074 0.086 0.067 0.083 0.075 0.064 0.046 0.048 0.049 0.051 0.064 0.054 0.052 0.049 0.118 0.090 0.059 0.046 0.060 Nqual -0.622-0.619-0.630-0.509-0.635-0.562-0.655-0.582-0.752-0.769-0.686-0.596-0.681-0.794-0.532-0.661-0.507-0.574-0.678-0.396 Mabs 0.982 0.986 0.961 0.987 0.983 0.990 1.004 1.082 1.058 1.061 1.067 1.086 1.048 1.058 1.086 0.910 0.964 1.068 1.066 1.029 Phase refinement cycle: 1 Ralpha 0.087 0.084 0.088 0.068 0.077 0.075 0.062 0.057 0.053 0.056 0.048 0.064 0.052 0.048 0.048 0.103 0.091 0.054 0.039 0.065 Nqual -0.674-0.680-0.631-0.544-0.673-0.572-0.722-0.650-0.804-0.795-0.726-0.646-0.739-0.809-0.628-0.618-0.583-0.663-0.682-0.455 Mabs 0.988 0.987 0.958 0.983 1.015 1.015 1.035 1.080 1.073 1.066 1.072 1.086 1.053 1.064 1.099 0.931 0.978 1.097 1.092 1.032 Phase refinement cycle: 2 Ralpha 0.092 0.077 0.077 0.062 0.075 0.067 0.060 0.055 0.049 0.048 0.041 0.067 0.052 0.051 0.042 0.099 0.089 0.053 0.045 0.067 Nqual -0.739-0.613-0.659-0.545-0.659-0.633-0.679-0.663-0.777-0.821-0.718-0.656-0.752-0.839-0.624-0.669-0.575-0.648-0.698-0.490 Mabs 0.980 1.007 0.984 1.000 1.009 1.019 1.049 1.088 1.068 1.070 1.101 1.092 1.056 1.069 1.089 0.939 0.986 1.095 1.099 1.032 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.085 -0.746 0.079 0.984 0.085 --+- 810089. 0.077 -0.640 -0.616 1.008 0.089 +--- 1953293. 0.082 -0.601 0.209 0.967 0.104 ++-- 1377857. 0.069 -0.586 -1.000 1.002 0.096 +-++ 597829. 0.074 -0.642 -0.616 1.013 0.085 +--- 891993. 0.062 -0.621 0.175 1.037 0.078 ---- 265661. 0.055 -0.735 1.000 1.057 0.055 -+-- 1328305. 0.059 -0.585 1.000 1.104 0.086 -+-- 350069. 0.049 -0.816 0.079 1.086 0.049 --+- 1750345. 0.047 -0.826 0.079 1.076 0.047 --+- 363117. 0.043 -0.700 0.904 1.099 0.045 -++- 1815585. 0.061 -0.650 0.079 1.096 0.071 --+- 689317. 0.053 -0.766 -0.113 1.055 0.053 ---+ 1349433. 0.045 -0.805 0.079 1.066 0.045 --+- 455709. 0.042 -0.630 1.000 1.091 0.057 -+-- 181393. 0.103 -0.680 -0.113 0.937 0.108 ---+ 906965. 0.086 -0.612 -0.175 0.985 0.104 ++++ 340521. 0.051 -0.640 1.000 1.092 0.063 -+-- 1702605. 0.043 -0.688 0.904 1.097 0.046 -++- 124417. 0.066 -0.538 -1.000 1.027 0.111 +-++ 622085. 0.085 -0.621 -0.616 0.973 0.102 +--- 1013273. 0.044 -0.799 0.079 1.068 0.044 --+- 872061. 0.051 -0.630 1.000 1.084 0.065 -+-- 166001. 0.055 -0.625 0.175 1.072 0.071 ---- 830005. 0.085 -0.490 -0.175 0.980 0.153 ++++ 2052873. 0.085 -0.658 -0.616 0.997 0.094 +--- 1875757. 0.098 -0.583 -0.175 0.972 0.126 ++++ 990177. 0.103 -0.681 -0.113 0.944 0.108 ---+ 756581. 0.086 -0.682 -0.079 0.964 0.090 ++-+ 1685753. 0.048 -0.697 0.616 1.103 0.051 -+++ 40157. 0.049 -0.831 0.079 1.080 0.049 --+- 200785. 0.054 -0.652 1.000 1.078 0.064 -+-- 1261365. 0.055 -0.634 0.175 1.054 0.068 ---- 1921125. 0.052 -0.580 1.000 1.100 0.081 -+-- 403405. 0.083 -0.535 0.113 0.968 0.129 +++- 1041549. 0.044 -0.825 0.079 1.070 0.044 --+- 1995085. 0.052 -0.801 0.079 1.069 0.052 --+- 1035749. 0.048 -0.815 0.079 1.060 0.048 --+- 70301. 0.064 -0.673 0.079 1.105 0.070 --+- 15369. 0.074 -0.608 -1.000 1.013 0.094 +-++ 1131949. 0.044 -0.740 0.175 1.066 0.044 ---- 852921. 0.067 -0.592 -1.000 1.016 0.092 +-++ 1013441. 0.050 -0.604 1.000 1.075 0.071 -+-- 1219837. 0.056 -0.605 0.079 1.109 0.077 --+- 399017. 0.081 -0.621 -1.000 1.005 0.098 +-++ 351505. 0.054 -0.753 -0.113 1.052 0.054 ---+ 1757525. 0.044 -0.822 0.079 1.081 0.044 --+- 76845. 0.049 -0.638 1.000 1.076 0.062 -+-- 719357. 0.050 -0.759 0.169 1.058 0.050 ---- 1447645. 0.043 -0.808 0.079 1.057 0.043 --+- 1316197. 0.085 -0.698 -0.616 0.966 0.088 +--- 1955161. 0.048 -0.702 -0.113 1.084 0.050 ---+ 1125493. 0.054 -0.749 -0.112 1.043 0.054 ---+ 665409. 0.083 -0.602 -1.000 0.996 0.105 +-++ 241721. 0.078 -0.648 -0.616 1.008 0.088 +--- 1431645. 0.050 -0.752 0.616 1.091 0.050 -+++ 1668805. 0.050 -0.693 0.079 1.108 0.054 --+- 2052569. 0.043 -0.801 0.079 1.067 0.043 --+- 286329. 0.053 -0.608 0.079 1.102 0.074 --+- 1227053. 0.044 -0.826 0.079 1.068 0.044 --+- 1612985. 0.052 -0.715 0.616 1.091 0.053 -+++ 866769. 0.074 -0.689 0.079 1.063 0.078 --+- 1839241. 0.045 -0.812 0.079 1.069 0.045 --+- 971829. 0.046 -0.698 0.616 1.098 0.049 -+++ 921393. 0.049 -0.760 -0.113 1.054 0.049 ---+ 1412773. 0.079 -0.420 -0.175 1.022 0.188 ++++ 634117. 0.081 -0.600 0.209 0.975 0.103 ++-- 27421. 0.048 -0.813 0.079 1.068 0.048 --+- 92485. 0.046 -0.817 0.079 1.069 0.046 --+- 1172861. 0.050 -0.678 0.904 1.093 0.055 -++- 772409. 0.084 -0.593 -1.000 1.015 0.109 +-++ 1904137. 0.047 -0.615 1.000 1.094 0.066 -+-- 1914297. 0.052 -0.664 1.000 1.091 0.060 -+-- 726285. 0.050 -0.791 0.079 1.066 0.050 --+- 1705801. 0.047 -0.679 0.904 1.096 0.052 -++- 1175145. 0.043 -0.801 0.079 1.074 0.043 --+- 608089. 0.061 -0.653 0.079 1.092 0.070 --+- 412661. 0.056 -0.672 0.079 1.110 0.062 --+- 1292065. 0.050 -0.673 0.616 1.105 0.056 -+++ 1226617. 0.050 -0.629 1.000 1.099 0.065 -+-- 568021. 0.051 -0.747 0.616 1.102 0.051 -+++ 152157. 0.048 -0.715 0.616 1.086 0.050 -+++ 1233725. 0.059 -0.632 0.079 1.089 0.073 --+- 150409. 0.053 -0.782 0.616 1.096 0.053 -+++ 875033. 0.046 -0.855 0.079 1.066 0.046 --+- 327221. 0.065 -0.589 1.000 1.089 0.091 -+-- 1268097. 0.058 -0.712 0.175 1.030 0.059 ---- 865945. 0.056 -0.651 0.175 1.036 0.066 ---- 1123529. 0.061 -0.671 0.079 1.084 0.067 --+- 1974321. 0.057 -0.574 -0.209 1.062 0.088 --++ 904305. 0.045 -0.837 0.079 1.073 0.045 --+- 135421. 0.050 -0.702 0.616 1.087 0.052 -+++ 785089. 0.061 -0.640 0.079 1.101 0.073 --+- 1770733. 0.049 -0.821 0.079 1.071 0.049 --+- 1509021. 0.050 -0.670 0.904 1.108 0.056 -++- 1503317. 0.049 -0.718 0.712 1.075 0.050 -+-+ 1294969. 0.050 -0.673 -0.209 1.112 0.056 --++ 170401. 0.064 -0.683 0.616 1.078 0.068 -+++ 1460981. 0.079 -0.553 -0.616 1.018 0.118 +--- 534001. 0.049 -0.712 0.616 1.099 0.050 -+++ 434657. 0.041 -0.792 0.079 1.075 0.041* --+- 1854209. 0.055 -0.645 0.079 1.105 0.066 --+- 389721. 0.051 -0.692 0.904 1.100 0.054 -++- 303457. 0.048 -0.691 0.904 1.103 0.052 -++- 1952105. 0.048 -0.719 0.616 1.102 0.049 -+++ 743493. 0.045 -0.829 0.079 1.075 0.045 --+- 1738413. 0.045 -0.806 0.079 1.075 0.045 --+- 1868361. 0.046 -0.751 0.175 1.055 0.046 ---- 1089405. 0.083 -0.526 -0.175 0.996 0.133 ++++ 1498117. 0.054 -0.620 1.000 1.089 0.071 -+-- 1046009. 0.045 -0.792 0.079 1.067 0.045 --+- 852005. 0.050 -0.826 0.079 1.067 0.050 --+- 858777. 0.045 -0.717 0.712 1.068 0.046 -+-+ 1760641. 0.051 -0.654 1.000 1.092 0.060 -+-- 733881. 0.052 -0.584 0.175 1.091 0.079 ---- 614201. 0.063 -0.781 0.904 1.050 0.063 -++- 1569809. 0.066 -0.725 0.712 1.030 0.067 -+-+ 417449. 0.049 -0.814 0.079 1.079 0.049 --+- 1442965. 0.055 -0.765 -0.113 1.059 0.055 ---+ 1332017. 0.053 -0.597 1.000 1.085 0.076 -+-- 373605. 0.047 -0.649 1.000 1.100 0.058 -+-- 1557589. 0.059 -0.574 0.175 1.081 0.090 ---- 1487077. 0.045 -0.808 0.079 1.065 0.045 --+- 349205. 0.051 -0.631 1.000 1.077 0.065 -+-- 2047617. 0.044 -0.708 0.904 1.101 0.045 -++- 344325. 0.052 -0.761 0.616 1.096 0.052 -+++ 1277653. 0.056 -0.693 0.616 1.095 0.059 -+++ 219517. 0.053 -0.744 0.616 1.092 0.053 -+++ 1340501. 0.043 -0.813 0.079 1.061 0.043 --+- 411049. 0.058 -0.581 -0.904 0.985 0.086 +--+ 2055245. 0.054 -0.580 0.175 1.095 0.083 ---- 1887617. 0.047 -0.827 0.079 1.076 0.047 --+- 1611701. 0.058 -0.706 0.079 1.081 0.060 --+- 1767049. 0.047 -0.711 0.712 1.078 0.048 -+-+ 136033. 0.078 -0.699 -0.904 0.944 0.081 +--+ 680165. 0.048 -0.745 0.175 1.061 0.048 ---- 1303673. 0.054 -0.764 0.174 1.053 0.054 ---- 1134545. 0.049 -0.641 0.904 1.098 0.061 -++- 1100649. 0.063 -0.635 -0.616 0.981 0.077 +--- 1308941. 0.053 -0.661 0.079 1.110 0.061 --+- 253249. 0.052 -0.704 0.616 1.086 0.054 -+++ 994225. 0.086 -0.739 0.904 1.021 0.086 -++- 776821. 0.076 -0.697 0.175 1.012 0.078 ---- 1786953. 0.060 -0.582 -0.616 1.018 0.088 +--- 546157. 0.074 -0.692 0.616 1.000 0.077 -+++ 633633. 0.044 -0.819 0.079 1.061 0.044 --+- 1071013. 0.046 -0.763 0.079 1.070 0.046 --+- 1756049. 0.052 -0.753 0.175 1.059 0.052 ---- 2053169. 0.052 -0.575 0.175 1.100 0.082 ---- 1870753. 0.047 -0.638 0.175 1.080 0.060 ---- 2084665. 0.056 -0.613 1.000 1.089 0.075 -+-- 1106961. 0.044 -0.810 0.079 1.063 0.044 --+- 1225949. 0.059 -0.631 -1.000 1.023 0.074 +-++ 151529. 0.070 -0.626 -0.904 0.975 0.086 +--+ 824013. 0.049 -0.665 0.079 1.104 0.056 --+- 502817. 0.056 -0.588 0.175 1.072 0.083 ---- 757645. 0.052 -0.643 1.000 1.090 0.063 -+-- 1935441. 0.051 -0.718 0.616 1.097 0.052 -+++ 1877237. 0.046 -0.742 0.616 1.085 0.046 -+++ 1779813. 0.061 -0.648 0.079 1.100 0.071 --+- 268521. 0.055 -0.614 0.079 1.104 0.074 --+- 21601. 0.052 -0.811 0.079 1.060 0.052 --+- 1523493. 0.049 -0.654 0.904 1.099 0.058 -++- 1007497. 0.048 -0.833 0.079 1.077 0.048 --+- 843181. 0.047 -0.760 -0.113 1.044 0.047 ---+ 1589949. 0.054 -0.753 -0.113 1.062 0.054 ---+ 53465. 0.052 -0.650 1.000 1.078 0.062 -+-- 1692945. 0.064 -0.635 0.175 1.071 0.077 ---- 166173. 0.056 -0.588 1.000 1.091 0.083 -+-- 1958345. 0.055 -0.768 0.175 1.053 0.055 ---- 1403117. 0.045 -0.639 0.904 1.107 0.057 -++- 338589. 0.046 -0.764 -0.070 1.069 0.046 ---+ 540025. 0.048 -0.709 0.712 1.073 0.049 -+-+ 1425845. 0.043 -0.745 -0.113 1.067 0.043 ---+ 1200429. 0.063 -0.638 0.175 1.062 0.076 ---- 1277081. 0.067 -0.680 0.079 1.091 0.072 --+- 1517469. 0.058 -0.722 0.616 1.075 0.059 -+++ 437793. 0.043 -0.839 0.079 1.075 0.043 --+- 1530229. 0.052 -0.728 0.616 1.098 0.052 -+++ 1977397. 0.043 -0.750 -0.113 1.050 0.043 ---+ 1589573. 0.046 -0.823 0.079 1.066 0.046 --+- 1632849. 0.054 -0.710 0.616 1.093 0.055 -+++ 1740193. 0.056 -0.607 1.000 1.090 0.076 -+-- 767469. 0.060 -0.593 0.175 1.086 0.084 ---- 1155833. 0.052 -0.660 0.079 1.097 0.060 --+- 990865. 0.048 -0.620 1.000 1.084 0.065 -+-- 773117. 0.044 -0.782 0.079 1.071 0.044 --+- 1342457. 0.045 -0.821 0.079 1.071 0.045 --+- 1832345. 0.044 -0.792 0.079 1.061 0.044 --+- 1768433. 0.055 -0.677 1.000 1.079 0.060 -+-- 657081. 0.051 -0.775 -0.113 1.059 0.051 ---+ 366469. 0.058 -0.579 0.175 1.104 0.087 ---- 2012945. 0.048 -0.647 0.079 1.113 0.059 --+- 1677361. 0.059 -0.667 0.079 1.098 0.066 --+- 1592401. 0.043 -0.696 0.904 1.099 0.046 -++- 174825. 0.047 -0.772 -0.113 1.061 0.047 ---+ 1972193. 0.052 -0.675 0.712 1.068 0.058 -+-+ 1157341. 0.058 -0.731 -0.113 1.045 0.058 ---+ 654297. 0.049 -0.698 0.904 1.096 0.051 -++- 1788025. 0.051 -0.757 0.616 1.095 0.051 -+++ 1808581. 0.048 -0.606 1.000 1.093 0.068 -+-- 266317. 0.050 -0.745 0.616 1.093 0.050 -+++ 159193. 0.059 -0.598 0.175 1.084 0.082 ---- 2084081. 0.045 -0.822 0.079 1.059 0.045 --+- 491881. 0.057 -0.646 1.000 1.078 0.068 -+-- 440409. 0.081 -0.650 -1.000 0.974 0.091 +-++ 1348545. 0.056 -0.775 -0.113 1.051 0.056 ---+ 898941. 0.052 -0.757 0.616 1.096 0.052 -+++ 392533. 0.055 -0.583 1.000 1.104 0.083 -+-- 832129. 0.057 -0.707 0.616 1.088 0.059 -+++ 1864081. 0.055 -0.727 0.616 1.084 0.055 -+++ 432481. 0.042 -0.763 -0.113 1.060 0.042 ---+ 339449. 0.046 -0.804 0.079 1.072 0.046 --+- 1211677. 0.058 -0.701 0.616 1.086 0.061 -+++ 1811265. 0.054 -0.642 0.079 1.105 0.066 --+- 1566617. 0.043 -0.819 0.079 1.083 0.043 --+- 827741. 0.049 -0.766 -0.113 1.055 0.049 ---+ 2040541. 0.052 -0.671 1.000 1.092 0.058 -+-- 1998393. 0.048 -0.818 0.079 1.066 0.048 --+- 1094177. 0.045 -0.811 0.079 1.075 0.045 --+- 1605897. 0.048 -0.802 0.079 1.068 0.048 --+- 1972485. 0.052 -0.579 0.175 1.096 0.081 ---- 1896557. 0.049 -0.745 -0.113 1.053 0.049 ---+ 53689. 0.048 -0.735 0.616 1.099 0.049 -+++ 1342225. 0.054 -0.645 0.079 1.119 0.065 --+- 457245. 0.048 -0.677 0.079 1.091 0.054 --+- 732037. 0.056 -0.663 0.079 1.107 0.063 --+- 825321. 0.047 -0.711 0.904 1.092 0.049 -++- 2029453. 0.049 -0.677 0.904 1.104 0.054 -++- 1725329. 0.046 -0.628 1.000 1.096 0.061 -+-- 928437. 0.051 -0.628 0.904 1.109 0.065 -++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 127 0.060 - 0.080 58 0.080 - 0.100 39 0.100 - 0.120 22 0.120 - 0.140 6 0.140 - 0.160 3 0.160 - 0.180 0 0.180 - 0.200 1 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 434657. with CFOM = 0.0413 1.2 seconds CPU time Tangent expanded to 318 out of 318 E greater than 1.200 Highest memory used = 1394 / 1774 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 16 GRID -3.846 -2 -2 3.846 2 2 E-Fourier for 2007jmw0010 in P2(1) Maximum = 344.20, minimum = -99.00 highest memory used = 8726 / 5479 0.0 seconds CPU time Peak list optimization RE = 0.214 for 14 surviving atoms and 318 E-values Highest memory used = 1541 / 2862 0.0 seconds CPU time E-Fourier for 2007jmw0010 in P2(1) Maximum = 364.20, minimum = -106.70 highest memory used = 8726 / 5479 0.0 seconds CPU time Peak list optimization RE = 0.180 for 14 surviving atoms and 318 E-values Highest memory used = 1541 / 2862 0.0 seconds CPU time E-Fourier for 2007jmw0010 in P2(1) Maximum = 362.79, minimum = -106.38 highest memory used = 8726 / 5479 0.0 seconds CPU time Molecule 1 scale 0.842 inches = 2.137 cm per Angstrom 10 18 5 13 19 9 16 8 6 21 2 20 17 13 3 715 19 21 12 1 17 14 11 4 10 18 Atom Peak x y z SOF Height Distances and Angles 1 363. 0.6000 0.3122 0.6894 1.000 2.83 0 3 1.402 0 7 1.498 114.8 0 11 1.413 119.8 114.0 0 15 1.958 104.9 29.2 100.8 0 21 1.139 96.2 85.4 120.7 114.1 2 362. 0.3556 0.4779 0.7430 1.000 2.74 0 3 1.331 0 8 1.270 118.2 3 303. 0.4726 0.3198 0.7693 1.000 2.72 0 1 1.402 0 2 1.331 119.8 0 12 1.442 118.5 120.6 0 21 1.899 36.6 98.9 122.1 4 300. 0.8961 0.3744 0.5746 1.000 2.48 0 10 1.448 0 14 1.446 111.7 5 283. 0.0051 0.7065 0.8421 1.000 2.52 0 9 1.174 0 18 1.551 93.0 6 277. 0.2031 0.3060 0.9021 1.000 2.77 0 8 1.383 0 13 1.355 114.8 0 16 1.090 119.2 124.6 0 20 1.974 165.4 65.1 65.8 7 272. 0.6384 0.5322 0.6277 1.000 2.45 0 1 1.498 0 14 1.487 112.2 0 15 0.978 102.6 108.1 0 17 1.235 114.3 111.7 107.2 0 21 1.807 38.9 97.7 140.7 89.4 8 264. 0.2379 0.4742 0.8128 1.000 2.69 0 2 1.270 0 6 1.383 127.0 0 9 1.486 116.0 116.5 9 258. 0.1138 0.6586 0.7828 1.000 2.68 0 5 1.174 0 8 1.486 129.4 0 18 1.994 51.0 177.1 0 19 1.808 107.7 100.0 82.2 10 258. 0.8537 0.1595 0.6281 1.000 2.90 0 4 1.448 0 11 1.496 113.6 4 18 1.936 145.1 84.2 11 253. 0.7418 0.1760 0.7347 1.000 2.58 0 1 1.413 0 10 1.496 113.4 12 253. 0.4530 0.1318 0.8591 1.000 2.81 0 3 1.442 0 13 1.379 115.9 13 238. 0.3226 0.1461 0.9318 1.000 2.73 0 6 1.355 0 12 1.379 122.0 0 20 1.866 73.7 151.0 5 19 2.004 106.5 76.6 75.3 14 237. 0.7487 0.5066 0.5217 1.000 2.79 0 4 1.446 0 7 1.487 112.7 0 15 2.017 98.1 27.4 15 85. 0.7014 0.6105 0.7104 1.000 1.63 0 1 1.958 0 7 0.978 48.3 0 14 2.017 77.1 44.5 0 17 1.787 75.6 41.3 72.5 16 79. 0.1009 0.3285 0.9595 1.000 2.67 0 6 1.090 0 20 1.823 81.1 17 76. 0.5141 0.6472 0.5811 1.000 2.72 0 7 1.235 0 15 1.787 31.5 6 21 1.738 123.0 129.2 18 70. -0.0599 0.8963 0.7353 1.000 2.74 0 5 1.551 0 9 1.994 36.0 1 10 1.936 170.9 150.4 19 69. 0.2532 0.8963 0.7936 1.000 1.60 0 9 1.808 2 13 2.004 135.9 20 69. 0.1309 0.0275 0.9835 1.000 3.29 0 6 1.974 0 13 1.866 41.2 0 16 1.823 33.1 72.0 21 67. 0.5146 0.2824 0.5824 1.000 3.70 0 1 1.139 0 3 1.899 47.2 0 7 1.807 55.7 82.4 3 17 1.738 147.0 152.5 125.0 Atom Code x y z Height Symmetry transformation 10 1 -0.1463 1.1595 0.6281 2.82 -1.0000+X 1.0000+Y 0.0000+Z 13 2 0.3226 1.1461 0.9318 0.00 0.0000+X 1.0000+Y 0.0000+Z 17 3 0.4859 0.1472 0.4189 5.02 1.0000-X -0.5000+Y 1.0000-Z 18 4 0.9401 -0.1037 0.7353 2.82 1.0000+X -1.0000+Y 0.0000+Z 19 5 0.2532 -0.1037 0.7936 4.33 0.0000+X -1.0000+Y 0.0000+Z 21 6 0.4854 0.7824 0.4176 3.29 1.0000-X 0.5000+Y 1.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007jmw0010 finished at 10:43:06 Total CPU time: 1.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++