+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007jmw0011 started at 10:33:27 on 26 Apr 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007jmw0011 in P2(1) CELL 0.71073 9.3955 4.8267 10.9702 90.000 104.999 90.000 ZERR 2.00 0.0005 0.0002 0.0005 0.000 0.003 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N UNIT 18 20 8 V = 480.54 At vol = 18.5 F(000) = 184.0 mu = 0.08 mm-1 Max single Patterson vector = 46.2 cell wt = 348.42 rho = 1.204 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6107 Reflections read, of which 7 rejected Maximum h, k, l and 2-Theta = 12. 6. 14. 54.97 1229 Unique reflections, of which 1055 observed R(int) = 0.0557 R(sigma) = 0.0483 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) 3. 13. 22. 39. 46. 52. 45. 45. 64. 105. 127. 176. 242. N(measured) 3. 13. 24. 39. 46. 53. 45. 47. 64. 109. 133. 205. 315. N(theory) 6. 13. 24. 39. 46. 53. 45. 47. 64. 109. 133. 206. 317. 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 = 2637 / 6145 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 346 277 232 185 152 124 98 81 65 52 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.677 1.047 0.740 0.770 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2007jmw0011 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 157 mtpr 40 mnqr 10 TREF np 256. nE 213 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. 149 Reflections and 1585. unique TPR for phase annealing 149 Phases refined using 1590. unique TPR 149 Reflections and 1590. unique TPR for R(alpha) 0.0 seconds CPU time 546 Unique negative quartets found, 546 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2279 / 16571 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 2 2.801 0.01 -6 0 2 2.526 0.06 8 0 0 2.348 0.44 -4 0 8 2.044 0.13 0 0 10 2.211 0.19 0 0 2 1.326 0.49 -6 0 6 1.445 0.51 -6 0 4 1.424 0.53 -2 0 10 1.336 0.51 -4 0 6 1.330 0.59 Expected value of Sigma-1 = 0.808 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 2 2.801 180 sigma-1 = 0.012 -3 1 1 2.201 random phase -6 0 2 2.526 180 sigma-1 = 0.056 2 2 3 2.300 random phase 1 1 1 1.958 random phase 1 2 4 1.707 random phase -2 2 5 1.798 random phase 2 1 0 1.623 random phase -4 0 8 2.044 180 sigma-1 = 0.129 -2 1 2 1.725 random phase 1 0 2 1.591 0 or 180 at random 0 0 10 2.211 180 sigma-1 = 0.186 2 1 4 1.444 random phase -2 2 1 1.312 random phase -1 1 5 1.212 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 299 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6329 / 47616 0.0 seconds CPU time STRUCTURE SOLUTION for 2007jmw0011 in P2(1) Phase annealing cycle: 1 Beta = 0.13870 Ralpha 0.119 0.068 0.095 0.098 0.108 0.096 0.115 0.098 0.053 0.081 0.095 0.099 0.099 0.087 0.126 0.108 0.088 0.100 0.119 0.112 Nqual -0.012-0.545 0.380 0.515 0.181 0.249 0.015 0.231-0.716-0.211 0.293-0.021-0.016 0.232-0.325-0.022-0.178 0.457-0.242-0.598 Mabs 0.992 1.129 1.260 1.237 0.998 1.233 0.952 1.218 1.151 1.145 1.224 1.054 1.106 1.150 0.947 1.030 1.082 1.243 0.944 1.004 Phase annealing cycle: 2 Beta = 0.15411 Ralpha 0.110 0.047 0.082 0.065 0.125 0.077 0.117 0.078 0.041 0.040 0.070 0.109 0.078 0.076 0.168 0.125 0.047 0.079 0.116 0.059 Nqual -0.306-0.763-0.104-0.012-0.188 0.005-0.319-0.142-0.813-0.768-0.107-0.475-0.021 0.114-0.487-0.326-0.732-0.030-0.429-0.681 Mabs 0.954 1.083 1.068 1.075 0.926 1.074 0.925 1.050 1.067 1.062 1.074 0.924 1.050 1.067 0.842 0.926 1.053 1.094 0.910 1.006 Phase annealing cycle: 3 Beta = 0.17124 Ralpha 0.094 0.042 0.074 0.066 0.101 0.065 0.109 0.062 0.039 0.036 0.069 0.112 0.068 0.060 0.135 0.120 0.038 0.066 0.091 0.041 Nqual -0.568-0.810-0.296-0.105-0.307-0.207-0.384-0.149-0.826-0.807-0.097-0.609-0.024-0.147-0.563-0.571-0.817-0.218-0.372-0.782 Mabs 0.953 1.086 1.085 1.116 0.956 1.091 0.932 1.088 1.081 1.064 1.112 0.904 1.081 1.104 0.875 0.893 1.073 1.088 0.958 1.077 Phase annealing cycle: 4 Beta = 0.19026 Ralpha 0.109 0.040 0.070 0.064 0.102 0.066 0.095 0.059 0.037 0.034 0.072 0.104 0.075 0.058 0.122 0.089 0.035 0.071 0.079 0.044 Nqual -0.604-0.814-0.231-0.115-0.212-0.218-0.459-0.108-0.770-0.775-0.056-0.558-0.128-0.207-0.531-0.606-0.804-0.155-0.242-0.799 Mabs 0.952 1.097 1.090 1.099 0.956 1.088 0.942 1.102 1.097 1.092 1.117 0.931 1.093 1.108 0.911 0.935 1.074 1.110 1.047 1.096 Phase annealing cycle: 5 Beta = 0.21140 Ralpha 0.099 0.041 0.065 0.067 0.101 0.067 0.099 0.064 0.038 0.033 0.075 0.088 0.078 0.069 0.099 0.092 0.038 0.072 0.060 0.041 Nqual -0.686-0.800-0.347-0.242-0.235-0.239-0.571-0.024-0.792-0.783-0.072-0.610-0.040-0.336-0.461-0.594-0.795-0.214-0.379-0.800 Mabs 0.963 1.105 1.105 1.099 0.977 1.098 0.946 1.130 1.100 1.100 1.135 0.956 1.128 1.105 1.000 0.965 1.111 1.103 1.068 1.098 Phase annealing cycle: 6 Beta = 0.23489 Ralpha 0.102 0.043 0.070 0.067 0.094 0.057 0.098 0.068 0.038 0.036 0.073 0.089 0.073 0.073 0.100 0.094 0.037 0.072 0.066 0.039 Nqual -0.670-0.781-0.352-0.268-0.262-0.293-0.601-0.081-0.796-0.782-0.119-0.604-0.008-0.420-0.486-0.601-0.785-0.320-0.373-0.821 Mabs 0.965 1.082 1.079 1.109 0.975 1.083 0.953 1.128 1.092 1.107 1.099 0.967 1.127 1.099 0.995 0.981 1.099 1.103 1.085 1.098 Phase annealing cycle: 7 Beta = 0.26099 Ralpha 0.091 0.039 0.067 0.063 0.092 0.062 0.086 0.066 0.039 0.035 0.070 0.090 0.076 0.065 0.101 0.099 0.036 0.071 0.069 0.042 Nqual -0.710-0.811-0.318-0.272-0.326-0.301-0.607-0.120-0.798-0.776-0.004-0.656-0.028-0.524-0.538-0.647-0.798-0.314-0.358-0.811 Mabs 0.979 1.101 1.096 1.109 0.972 1.100 0.959 1.140 1.103 1.111 1.125 0.969 1.123 1.090 0.994 0.964 1.100 1.104 1.078 1.102 Phase annealing cycle: 8 Beta = 0.28999 Ralpha 0.091 0.037 0.069 0.068 0.087 0.061 0.086 0.066 0.036 0.037 0.067 0.089 0.077 0.065 0.102 0.105 0.041 0.068 0.068 0.042 Nqual -0.703-0.792-0.303-0.280-0.486-0.373-0.541-0.069-0.790-0.779-0.036-0.656-0.006-0.638-0.526-0.633-0.793-0.339-0.365-0.809 Mabs 0.987 1.115 1.097 1.111 0.981 1.102 0.969 1.135 1.120 1.115 1.113 0.961 1.125 1.082 1.003 0.959 1.108 1.112 1.094 1.118 Phase annealing cycle: 9 Beta = 0.32221 Ralpha 0.095 0.042 0.069 0.066 0.083 0.061 0.091 0.066 0.036 0.035 0.063 0.089 0.072 0.060 0.090 0.091 0.040 0.068 0.069 0.043 Nqual -0.674-0.807-0.302-0.290-0.631-0.282-0.497-0.030-0.801-0.808 0.017-0.622 0.010-0.759-0.565-0.655-0.802-0.286-0.379-0.805 Mabs 0.976 1.127 1.102 1.112 0.981 1.100 0.977 1.144 1.118 1.115 1.123 0.954 1.134 1.067 0.998 0.962 1.108 1.107 1.094 1.116 Phase annealing cycle: 10 Beta = 0.35801 Ralpha 0.107 0.045 0.069 0.064 0.084 0.061 0.087 0.066 0.038 0.035 0.067 0.085 0.074 0.051 0.088 0.090 0.039 0.066 0.067 0.044 Nqual -0.710-0.793-0.279-0.249-0.698-0.188-0.504-0.008-0.804-0.791-0.007-0.695-0.015-0.820-0.525-0.636-0.811-0.290-0.530-0.797 Mabs 0.967 1.129 1.113 1.116 0.969 1.110 0.971 1.138 1.114 1.116 1.128 0.950 1.131 1.097 1.020 0.975 1.114 1.110 1.077 1.117 Phase refinement cycle: 1 Ralpha 0.099 0.043 0.068 0.069 0.085 0.061 0.087 0.066 0.039 0.037 0.075 0.079 0.074 0.043 0.086 0.084 0.040 0.073 0.058 0.042 Nqual -0.813-0.828-0.285-0.317-0.729-0.274-0.616-0.208-0.860-0.864-0.155-0.811-0.186-0.847-0.578-0.752-0.860-0.318-0.798-0.853 Mabs 0.977 1.124 1.128 1.126 0.976 1.115 0.991 1.134 1.114 1.118 1.144 0.971 1.131 1.106 1.035 0.983 1.119 1.121 1.095 1.116 Phase refinement cycle: 2 Ralpha 0.105 0.044 0.070 0.065 0.087 0.066 0.093 0.070 0.041 0.038 0.073 0.081 0.071 0.042 0.090 0.090 0.040 0.065 0.041 0.041 Nqual -0.820-0.813-0.354-0.343-0.757-0.244-0.726-0.221-0.842-0.862-0.087-0.816-0.201-0.885-0.629-0.773-0.849-0.311-0.857-0.853 Mabs 0.971 1.126 1.129 1.128 0.978 1.122 0.983 1.135 1.128 1.119 1.147 0.967 1.126 1.109 1.032 0.981 1.114 1.136 1.125 1.128 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.104 -0.814 0.596 0.970 0.104 --++- ++-++ 810089. 0.043 -0.841 0.958 1.135 0.043 --+-- -++++ 1953293. 0.071 -0.324 0.897 1.124 0.253 --+-- -+++- 1377857. 0.063 -0.305 0.897 1.135 0.261 --+-- -+++- 597829. 0.096 -0.800 0.591 0.972 0.096 --++- ++--+ 891993. 0.069 -0.201 0.958 1.125 0.370 --+-- -++++ 265661. 0.094 -0.758 0.591 0.985 0.094 --++- ++--+ 1328305. 0.074 -0.224 0.640 1.135 0.351 --+-+ -+++- 350069. 0.041 -0.856 0.958 1.127 0.041 --+-- -++++ 1750345. 0.039 -0.865 0.958 1.120 0.039 --+-- -++++ 363117. 0.075 -0.087 0.897 1.161 0.515 --+-- -+++- 1815585. 0.097 -0.841 0.582 0.965 0.097 --++- +---+ 689317. 0.072 -0.161 0.640 1.131 0.419 --+-+ -+++- 1349433. 0.043 -0.866 0.958 1.107 0.043 --+-- -++++ 455709. 0.090 -0.652 0.586 1.011 0.099 --++- +--++ 181393. 0.090 -0.836 0.582 0.972 0.090 --++- +---+ 906965. 0.037 -0.863 0.958 1.112 0.037 --+-- -++++ 340521. 0.068 -0.294 0.897 1.143 0.276 --+-- -+++- 1702605. 0.036 -0.879 0.958 1.112 0.036 --+-- -++++ 124417. 0.041 -0.847 0.958 1.122 0.041 --+-- -++++ 622085. 0.100 -0.776 0.612 0.961 0.100 --++- --+-+ 1013273. 0.088 -0.714 0.586 1.007 0.090 --++- +--++ 872061. 0.070 -0.266 0.958 1.132 0.304 --+-- -++++ 166001. 0.088 -0.049 0.295 1.043 0.579 --+++ --+-- 830005. 0.062 -0.359 0.897 1.141 0.216 --+-- -+++- 2052873. 0.038 -0.842 0.958 1.117 0.038 --+-- -++++ 1875757. 0.070 -0.281 0.640 1.114 0.290 --+-+ -+++- 990177. 0.064 -0.160 0.640 1.136 0.412 --+-+ -+++- 756581. 0.067 -0.326 0.958 1.127 0.247 --+-- -++++ 1685753. 0.034 -0.884 0.958 1.119 0.034* --+-- -++++ 40157. 0.082 -0.250 0.295 1.029 0.332 --+++ --+-- 200785. 0.035 -0.880 0.958 1.126 0.035 --+-- -++++ 399017. 0.079 -0.148 0.640 1.148 0.442 --+-+ -+++- 872901. 0.069 -0.133 0.640 1.145 0.450 --+-+ -+++- 1219837. 0.079 -0.837 0.937 1.020 0.079 --+-- -+-++ 1921125. 0.039 -0.847 0.958 1.121 0.039 --+-- -++++ 1132181. 0.064 -0.420 0.958 1.091 0.173 --+-- -++++ 1131949. 0.040 -0.846 0.958 1.125 0.040 --+-- -++++ 1542353. 0.100 -0.748 0.586 0.992 0.100 --++- +--++ 1013441. 0.065 -0.354 0.958 1.119 0.222 --+-- -++++ 1518025. 0.067 -0.233 0.897 1.130 0.334 --+-- -+++- 851005. 0.038 -0.836 0.958 1.128 0.038 --+-- -++++ 1465441. 0.037 -0.866 0.958 1.114 0.037 --+-- -++++ 2017025. 0.070 -0.199 0.640 1.129 0.373 --+-+ -+++- 984441. 0.066 -0.187 0.640 1.143 0.383 --+-+ -+++- 60721. 0.038 -0.865 0.958 1.119 0.038 --+-- -++++ 852921. 0.083 -0.111 0.640 1.140 0.492 --+-+ -+++- 1642629. 0.075 -0.191 0.640 1.141 0.388 --+-+ -+++- 1391373. 0.066 -0.293 0.958 1.119 0.275 --+-- -++++ 286329. 0.072 -0.213 0.640 1.127 0.360 --+-+ -+++- 1821593. 0.073 -0.283 0.958 1.134 0.291 --+-- -++++ 665409. 0.040 -0.846 0.958 1.128 0.040 --+-- -++++ 2052569. 0.037 -0.862 0.958 1.119 0.037 --+-- -++++ 82133. 0.069 -0.425 0.958 1.092 0.175 --+-- -++++ 1839241. 0.065 -0.177 0.640 1.136 0.394 --+-+ -+++- 241721. 0.041 -0.878 0.958 1.112 0.041 --+-- -++++ 539541. 0.059 -0.217 0.897 1.143 0.344 --+-- -+++- 946769. 0.071 -0.484 0.957 1.090 0.141 --+-- -++++ 177441. 0.069 -0.119 0.640 1.139 0.468 --+-+ -+++- 410665. 0.073 -0.265 0.897 1.131 0.308 --+-- -+++- 1316197. 0.073 -0.290 0.958 1.139 0.285 --+-- -++++ 1773469. 0.039 -0.857 0.958 1.117 0.039 --+-- -++++ 1387197. 0.041 -0.849 0.958 1.127 0.041 --+-- -++++ 322597. 0.065 -0.373 0.897 1.128 0.207 --+-- -+++- 1172861. 0.070 -0.261 0.897 1.138 0.309 --+-- -+++- 1681421. 0.068 -0.159 0.640 1.139 0.417 --+-+ -+++- 92485. 0.068 -0.271 0.958 1.141 0.298 --+-- -++++ 1764893. 0.071 -0.204 0.640 1.130 0.369 --+-+ -+++- 324329. 0.066 -0.323 0.897 1.129 0.249 --+-- -+++- 943293. 0.068 -0.186 0.897 1.140 0.386 --+-- -+++- 384609. 0.065 -0.303 0.897 1.142 0.265 --+-- -+++- 513653. 0.040 -0.868 0.958 1.127 0.040 --+-- -++++ 1914297. 0.045 -0.870 0.958 1.115 0.045 --+-- -++++ 1058985. 0.040 -0.852 0.958 1.125 0.040 --+-- -++++ 214973. 0.069 -0.287 0.958 1.132 0.283 --+-- -++++ 844345. 0.068 -0.342 0.897 1.123 0.234 --+-- -+++- 695237. 0.066 -0.371 0.897 1.127 0.210 --+-- -+++- 1923045. 0.068 -0.356 0.897 1.127 0.224 --+-- -+++- 1804545. 0.062 -0.171 0.640 1.116 0.398 --+-+ -+++- 258413. 0.073 -0.220 0.958 1.144 0.354 --+-- -++++ 1541353. 0.094 -0.780 0.586 0.989 0.094 --++- +--++ 1288373. 0.074 -0.228 0.640 1.117 0.347 --+-+ -+++- 1981097. 0.062 -0.325 0.958 1.126 0.243 --+-- -++++ 1796609. 0.040 -0.888 0.958 1.114 0.040 --+-- -++++ 1092493. 0.065 -0.337 0.897 1.131 0.235 --+-- -+++- 152157. 0.084 -0.113 0.295 1.051 0.490 --+++ --+-- 760785. 0.071 -0.291 0.640 1.110 0.281 --+-+ -+++- 1770733. 0.101 -0.768 0.596 0.969 0.101 --++- ++-++ 2044209. 0.067 -0.399 0.958 1.113 0.190 --+-- -++++ 1415309. 0.073 -0.285 0.640 1.132 0.289 --+-+ -+++- 865945. 0.039 -0.883 0.958 1.105 0.039 --+-- -++++ 991073. 0.071 -0.332 0.897 1.134 0.246 --+-- -+++- 752045. 0.034 -0.884 0.958 1.117 0.034 --+-- -++++ 150409. 0.065 0.028 0.640 1.158 0.670 --+-+ -+++- 1253649. 0.039 -0.841 0.958 1.122 0.039 --+-- -++++ 1482997. 0.070 -0.264 0.958 1.136 0.306 --+-- -++++ 434657. 0.069 -0.423 0.958 1.113 0.176 --+-- -++++ 852005. 0.040 -0.867 0.958 1.117 0.040 --+-- -++++ 800217. 0.036 -0.853 0.958 1.129 0.036 --+-- -++++ 1294969. 0.066 -0.202 0.640 1.114 0.365 --+-+ -+++- 170401. 0.069 -0.307 0.897 1.131 0.265 --+-- -+++- 1801341. 0.064 -0.197 0.640 1.132 0.369 --+-+ -+++- 1089405. 0.075 -0.210 0.640 1.130 0.367 --+-+ -+++- 872941. 0.064 -0.237 0.897 1.146 0.328 --+-- -+++- 1404549. 0.066 -0.293 0.958 1.127 0.275 --+-- -++++ 1212533. 0.040 -0.842 0.958 1.125 0.040 --+-- -++++ 772361. 0.070 -0.281 0.947 1.111 0.290 --+-- +++++ 916945. 0.041 -0.875 0.958 1.118 0.041 --+-- -++++ 1868361. 0.069 -0.796 0.958 1.082 0.069 --+-- -++++ 183361. 0.068 -0.387 0.897 1.117 0.199 --+-- -+++- 1467493. 0.039 -0.855 0.958 1.118 0.039 --+-- -++++ 76133. 0.065 -0.255 0.897 1.127 0.310 --+-- -+++- 477149. 0.037 -0.847 0.958 1.119 0.037 --+-- -++++ 13773. 0.064 -0.139 0.640 1.145 0.437 --+-+ -+++- 738873. 0.068 -0.254 0.897 1.138 0.314 --+-- -+++- 484045. 0.074 -0.182 0.897 1.147 0.397 --+-- -+++- 149317. 0.051 -0.855 0.937 1.096 0.051 --+-- -+-++ 1976317. 0.060 -0.293 0.958 1.130 0.269 --+-- -++++ 99581. 0.073 -0.238 0.640 1.144 0.335 --+-+ -+++- 1557589. 0.074 -0.253 0.897 1.137 0.321 --+-- -+++- 1843145. 0.041 -0.850 0.958 1.126 0.041 --+-- -++++ 373605. 0.072 -0.367 0.640 1.106 0.218 --+-+ -+++- 1672841. 0.064 -0.315 0.958 1.144 0.253 --+-- -++++ 1428857. 0.069 -0.309 0.897 1.135 0.263 --+-- -+++- 674961. 0.060 -0.186 0.640 1.131 0.377 --+-+ -+++- 873013. 0.068 -0.250 0.897 1.141 0.318 --+-- -+++- 96809. 0.072 -0.280 0.897 1.144 0.293 --+-- -+++- 84437. 0.069 -0.222 0.958 1.137 0.348 --+-- -++++ 1340501. 0.041 -0.856 0.958 1.131 0.041 --+-- -++++ 1887617. 0.038 -0.867 0.958 1.113 0.038 --+-- -++++ 1053081. 0.035 -0.868 0.958 1.116 0.035 --+-- -++++ 1161201. 0.040 -0.860 0.958 1.122 0.040 --+-- -++++ 1611701. 0.034 -0.864 0.958 1.121 0.034 --+-- -++++ 136033. 0.033 -0.867 0.958 1.118 0.033* --+-- -++++ 680165. 0.034 -0.868 0.958 1.111 0.034 --+-- -++++ 1303673. 0.040 -0.847 0.958 1.117 0.040 --+-- -++++ 546157. 0.039 -0.852 0.958 1.122 0.039 --+-- -++++ 1160761. 0.036 -0.860 0.958 1.112 0.036 --+-- -++++ 1288597. 0.038 -0.852 0.958 1.125 0.038 --+-- -++++ 1725957. 0.039 -0.861 0.958 1.125 0.039 --+-- -++++ 1046341. 0.035 -0.860 0.958 1.117 0.035 --+-- -++++ 333785. 0.035 -0.863 0.958 1.117 0.035 --+-- -++++ 1837833. 0.041 -0.857 0.958 1.127 0.041 --+-- -++++ 66757. 0.034 -0.878 0.958 1.113 0.034 --+-- -++++ 992701. 0.037 -0.871 0.958 1.106 0.037 --+-- -++++ 1971305. 0.035 -0.856 0.958 1.119 0.035 --+-- -++++ 1225949. 0.039 -0.867 0.958 1.109 0.039 --+-- -++++ 724129. 0.040 -0.859 0.958 1.128 0.040 --+-- -++++ 268521. 0.034 -0.866 0.958 1.102 0.034 --+-- -++++ 391669. 0.041 -0.847 0.958 1.130 0.041 --+-- -++++ 1523493. 0.037 -0.863 0.958 1.111 0.037 --+-- -++++ 1990589. 0.041 -0.857 0.958 1.128 0.041 --+-- -++++ 737345. 0.040 -0.852 0.958 1.116 0.040 --+-- -++++ 2073201. 0.039 -0.879 0.958 1.108 0.039 --+-- -++++ 285169. 0.038 -0.851 0.958 1.124 0.038 --+-- -++++ 1632849. 0.040 -0.863 0.958 1.126 0.040 --+-- -++++ 1697865. 0.041 -0.851 0.958 1.107 0.041 --+-- -++++ 1174333. 0.035 -0.872 0.958 1.116 0.035 --+-- -++++ 1526053. 0.036 -0.850 0.958 1.125 0.036 --+-- -++++ 1865169. 0.042 -0.854 0.958 1.121 0.042 --+-- -++++ 1346373. 0.040 -0.857 0.958 1.117 0.040 --+-- -++++ 1864081. 0.065 -0.678 0.958 1.088 0.070 --+-- -++++ 791989. 0.038 -0.854 0.958 1.126 0.038 --+-- -++++ 528713. 0.042 -0.882 0.958 1.111 0.042 --+-- -++++ 226253. 0.041 -0.849 0.958 1.133 0.041 --+-- -++++ 2087029. 0.041 -0.849 0.958 1.117 0.041 --+-- -++++ 137741. 0.039 -0.877 0.958 1.121 0.039 --+-- -++++ 1003925. 0.039 -0.858 0.958 1.128 0.039 --+-- -++++ 485897. 0.041 -0.850 0.958 1.123 0.041 --+-- -++++ 1814097. 0.035 -0.859 0.958 1.111 0.035 --+-- -++++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 50 0.040 - 0.060 26 0.060 - 0.080 3 0.080 - 0.100 11 0.100 - 0.120 5 0.120 - 0.140 0 0.140 - 0.160 2 0.160 - 0.180 3 0.180 - 0.200 3 0.200 - 0.220 6 0.220 - 0.240 10 0.240 - 0.260 15 0.260 - 0.280 16 0.280 - 0.300 17 0.300 - 0.320 10 0.320 - 0.340 13 0.340 - 0.360 8 0.360 - 0.380 14 0.380 - 0.400 13 0.400 - 0.420 9 0.420 - 0.440 4 0.440 - 0.460 6 0.460 - 0.480 3 0.480 - 0.500 3 0.500 - 0.520 1 0.520 - 0.540 1 0.540 - 0.560 1 0.560 - 0.580 1 0.580 - 0.600 1 0.600 - 9.999 1 256. Phase sets refined - best is code 136033. with CFOM = 0.0330 1.4 seconds CPU time Tangent expanded to 346 out of 346 E greater than 1.200 Highest memory used = 1501 / 1879 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 2 13 GRID -5.000 -2 -2 5.000 2 2 E-Fourier for 2007jmw0011 in P2(1) Maximum = 325.56, minimum = -85.73 highest memory used = 8721 / 5509 0.0 seconds CPU time Peak list optimization RE = 0.152 for 14 surviving atoms and 346 E-values Highest memory used = 1536 / 3114 0.0 seconds CPU time E-Fourier for 2007jmw0011 in P2(1) Maximum = 350.60, minimum = -91.53 highest memory used = 8721 / 5509 0.0 seconds CPU time Peak list optimization RE = 0.156 for 14 surviving atoms and 346 E-values Highest memory used = 1536 / 3114 0.0 seconds CPU time E-Fourier for 2007jmw0011 in P2(1) Maximum = 363.99, minimum = -84.22 highest memory used = 8721 / 5509 0.0 seconds CPU time Molecule 1 Atom Peak x y z SOF Height Distances and Angles 1 364. 0.2250 0.3363 0.0213 1.000 Molecule 2 scale 0.859 inches = 2.182 cm per Angstrom 10 9 2 5 13 16 17 21 6 19 7 18 11 12 14 3 4 8 20 15 Atom Peak x y z SOF Height Distances and Angles 2 358. 0.8883 0.3516 0.8782 1.000 3.17 0 5 1.399 3 319. 0.5385 0.3386 0.7240 1.000 1.71 0 4 1.314 0 8 1.556 122.5 0 12 1.270 110.7 126.8 0 14 1.989 36.4 158.9 74.3 0 15 1.802 103.4 36.2 131.6 131.4 0 18 1.155 59.9 167.4 53.0 26.0 155.6 0 20 1.342 51.8 70.7 162.2 88.2 59.1 110.9 4 303. 0.4568 0.5565 0.6815 1.000 0.58 0 3 1.314 0 14 1.215 103.6 0 18 1.241 53.7 52.0 0 20 1.161 65.3 168.3 118.0 0 21 1.363 116.3 87.0 96.4 101.2 5 291. 0.8823 0.4931 0.7656 1.000 2.41 0 2 1.399 0 6 1.343 122.4 0 10 1.412 119.7 117.9 0 19 1.627 116.9 41.0 108.6 6 281. 0.7769 0.4450 0.6590 1.000 1.99 0 5 1.343 0 7 1.370 124.5 0 8 1.534 118.8 116.6 0 19 1.073 83.9 92.4 97.7 7 279. 0.7620 0.5883 0.5486 1.000 1.20 0 6 1.370 0 13 1.405 118.3 0 19 1.775 37.2 106.8 8 272. 0.6578 0.2287 0.6608 1.000 2.35 0 3 1.556 0 6 1.534 112.7 0 15 1.071 84.5 125.0 0 19 1.987 143.3 32.4 122.0 0 20 1.685 48.7 85.9 66.8 114.8 9 263. 0.9871 0.8457 0.6546 1.000 1.29 0 10 1.379 0 13 1.451 117.4 10 257. 0.9877 0.7000 0.7629 1.000 2.04 0 5 1.412 0 9 1.379 122.1 11 255. 0.3961 0.3830 0.8430 1.000 1.34 0 12 1.319 0 14 1.340 100.9 0 16 1.944 148.4 76.9 0 18 1.102 52.4 51.2 110.1 12 240. 0.5038 0.2355 0.8188 1.000 2.16 0 3 1.270 0 11 1.319 109.0 0 18 1.087 58.1 53.5 13 214. 0.8686 0.7887 0.5431 1.000 0.85 0 7 1.405 0 9 1.451 119.6 0 17 1.188 120.5 119.9 14 207. 0.3769 0.5757 0.7522 1.000 0.40 0 3 1.989 0 4 1.215 40.0 0 11 1.340 75.8 115.8 0 18 1.077 28.1 65.2 52.9 0 21 1.778 74.0 50.0 126.0 81.8 15 101. 0.5660 0.1817 0.5828 1.000 2.04 0 3 1.802 0 8 1.071 59.2 0 20 1.601 46.0 75.3 16 78. 0.3356 0.7073 0.9221 1.000 0.18 0 11 1.944 17 77. 0.8610 0.9143 0.4486 1.000 0.18 0 13 1.188 18 70. 0.4715 0.4441 0.7858 1.000 1.25 0 3 1.155 0 4 1.241 66.4 0 11 1.102 138.1 135.0 0 12 1.087 68.9 131.9 74.1 0 14 1.077 125.9 62.8 75.9 142.6 0 21 1.943 90.8 44.2 130.3 152.1 64.9 19 66. 0.8570 0.3069 0.6381 1.000 2.70 0 5 1.627 0 6 1.073 55.1 0 7 1.775 89.6 50.5 0 8 1.987 86.0 49.9 81.9 20 66. 0.5369 0.4922 0.6217 1.000 0.94 0 3 1.342 0 4 1.161 62.8 0 8 1.685 60.6 123.4 0 15 1.601 74.9 125.5 37.9 0 21 1.955 85.1 43.2 127.4 159.7 21 65. 0.5137 0.8070 0.7269 1.000 0.00 0 4 1.363 0 14 1.778 43.0 0 18 1.943 39.4 33.3 0 20 1.955 35.7 78.4 63.8 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007jmw0011 finished at 10:33:29 Total CPU time: 1.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++