+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 293 started at 13:05:27 on 26 Feb 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 293 in Cmc2(1) CELL 0.71073 10.6657 13.4889 8.8593 90.000 90.000 90.000 ZERR 6.00 0.0021 0.0027 0.0018 0.000 0.000 0.000 LATT -7 SYMM -X, -Y, 0.5+Z SYMM X, -Y, 0.5+Z SYMM -X, Y, Z SFAC C H O UNIT 36 72 36 V = 1274.57 At vol = 17.7 F(000) = 576.0 mu = 0.13 mm-1 Max single Patterson vector = 17.4 cell wt = 1080.94 rho = 1.408 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 -2.00 0.00 1.00 1.40 0.30 Observed but should be systematically absent 4706 Reflections read, of which 114 rejected Maximum h, k, l and 2-Theta = 13. 17. 11. 54.75 807 Unique reflections, of which 723 observed R(int) = 0.0489 R(sigma) = 0.0263 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. 7. 18. 28. 28. 35. 27. 38. 45. 62. 91. 125. 172. N(measured) 2. 7. 18. 28. 28. 35. 27. 38. 46. 62. 97. 136. 212. N(theory) 5. 7. 18. 28. 28. 35. 27. 38. 46. 62. 97. 136. 212. 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 = 3169 / 4035 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 232 192 167 135 105 79 64 48 37 28 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.701 0.663 0.756 0.764 0.5 seconds CPU time SUMMARY OF PARAMETERS FOR 293 in Cmc2(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 89 mtpr 40 mnqr 10 TREF np 256. nE 119 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -16 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 89 Reflections and 954. unique TPR for phase annealing 100 Phases refined using 1254. unique TPR 100 Reflections and 1254. unique TPR for R(alpha) 0.0 seconds CPU time 145 Unique negative quartets found, 145 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 1928 / 7542 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 0 0 2.071 1.00 0 4 0 1.803 0.01 8 0 0 2.087 1.00 4 2 0 1.497 6 2 0 1.580 0.22 6 6 0 1.775 0.92 6 4 0 1.428 0 6 0 1.244 0.99 4 10 0 1.210 Expected value of Sigma-1 = 0.980 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 6 0 0 2.071 0 sigma-1 = 1.000 1 1 2 2.068 random phase 0 4 0 1.803 180 sigma-1 = 0.006 8 0 0 2.087 0 sigma-1 = 1.000 4 4 3 1.963 random phase 4 8 2 2.170 random phase 3 3 0 1.897 0 or 180 at random 4 8 1 1.769 random phase 3 1 3 1.591 random phase 3 1 1 1.354 random phase 6 6 0 1.775 0 sigma-1 = 0.925 3 1 2 1.282 random phase 0 6 0 1.244 0 sigma-1 = 0.985 3 1 4 1.207 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 87 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2502 / 31256 0.0 seconds CPU time STRUCTURE SOLUTION for 293 in Cmc2(1) Phase annealing cycle: 1 Beta = 0.15204 Ralpha 0.074 0.115 0.071 0.093 0.086 0.125 0.143 0.064 0.108 0.140 0.119 0.081 0.089 0.082 0.096 0.086 0.081 0.099 0.102 0.074 Nqual -0.522-0.355-0.699 0.053-0.249-0.117 0.019-0.721 0.015-0.244 0.170-0.739-0.469-0.489-0.475-0.549-0.431-0.315-0.192-0.385 Mabs 1.107 1.032 1.204 1.140 1.043 0.970 0.907 1.208 1.194 0.955 1.086 1.192 1.154 1.115 1.082 1.132 1.172 1.215 1.067 1.119 Phase annealing cycle: 2 Beta = 0.16893 Ralpha 0.077 0.120 0.059 0.079 0.071 0.088 0.117 0.051 0.091 0.140 0.103 0.062 0.053 0.070 0.106 0.093 0.065 0.088 0.122 0.086 Nqual -0.674-0.583-0.687-0.424-0.667-0.485-0.244-0.712-0.169-0.575-0.504-0.742-0.730-0.654-0.706-0.700-0.647-0.554-0.614-0.735 Mabs 0.992 0.956 1.123 1.006 1.023 0.962 0.877 1.124 1.035 0.898 0.955 1.100 1.124 1.052 0.990 1.053 1.074 1.051 0.922 1.032 Phase annealing cycle: 3 Beta = 0.18770 Ralpha 0.092 0.079 0.078 0.080 0.067 0.089 0.117 0.051 0.086 0.124 0.098 0.059 0.053 0.065 0.082 0.062 0.056 0.086 0.146 0.072 Nqual -0.593-0.682-0.699-0.237-0.715-0.526-0.123-0.733-0.389-0.555-0.504-0.748-0.732-0.677-0.761-0.671-0.681-0.533-0.611-0.764 Mabs 1.032 1.022 1.104 1.077 1.030 1.010 0.991 1.116 1.080 0.935 0.983 1.126 1.152 1.102 1.003 1.095 1.140 1.077 0.911 1.069 Phase annealing cycle: 4 Beta = 0.20856 Ralpha 0.075 0.063 0.055 0.071 0.083 0.068 0.074 0.056 0.098 0.119 0.093 0.049 0.048 0.051 0.083 0.053 0.058 0.075 0.128 0.057 Nqual -0.668-0.772-0.702-0.442-0.736-0.431-0.158-0.744-0.343-0.636-0.624-0.744-0.773-0.728-0.703-0.730-0.724-0.672-0.571-0.685 Mabs 1.041 1.099 1.136 1.032 1.040 1.013 1.051 1.132 1.031 0.948 0.971 1.136 1.112 1.146 1.001 1.143 1.121 1.070 0.916 1.094 Phase annealing cycle: 5 Beta = 0.23173 Ralpha 0.083 0.065 0.059 0.087 0.084 0.068 0.064 0.060 0.098 0.112 0.126 0.057 0.056 0.054 0.082 0.062 0.061 0.089 0.105 0.053 Nqual -0.662-0.759-0.748-0.420-0.733-0.446-0.234-0.712-0.439-0.484-0.548-0.723-0.721-0.705-0.728-0.679-0.736-0.693-0.625-0.747 Mabs 1.011 1.082 1.120 1.004 1.051 1.048 1.059 1.141 1.028 0.956 0.921 1.135 1.110 1.154 1.035 1.104 1.137 1.062 0.947 1.127 Phase annealing cycle: 6 Beta = 0.25748 Ralpha 0.072 0.059 0.057 0.082 0.086 0.083 0.075 0.057 0.101 0.123 0.093 0.059 0.055 0.054 0.079 0.052 0.060 0.081 0.080 0.053 Nqual -0.701-0.738-0.711-0.283-0.698-0.386-0.471-0.719-0.469-0.437-0.645-0.701-0.719-0.687-0.717-0.744-0.750-0.588-0.498-0.789 Mabs 1.057 1.140 1.149 1.061 1.065 1.078 1.063 1.159 1.049 0.997 0.958 1.158 1.131 1.146 1.012 1.131 1.146 1.086 1.012 1.139 Phase annealing cycle: 7 Beta = 0.28609 Ralpha 0.088 0.057 0.058 0.069 0.080 0.079 0.080 0.061 0.084 0.115 0.090 0.061 0.053 0.053 0.089 0.055 0.064 0.082 0.084 0.056 Nqual -0.662-0.729-0.743-0.311-0.737-0.440-0.479-0.705-0.524-0.538-0.559-0.696-0.710-0.718-0.742-0.772-0.754-0.608-0.441-0.777 Mabs 1.054 1.161 1.153 1.071 1.048 1.063 1.069 1.166 1.062 1.008 0.981 1.171 1.156 1.139 1.035 1.173 1.141 1.107 1.037 1.161 Phase annealing cycle: 8 Beta = 0.31787 Ralpha 0.091 0.054 0.057 0.081 0.068 0.066 0.074 0.056 0.090 0.126 0.088 0.058 0.055 0.048 0.072 0.052 0.054 0.083 0.084 0.057 Nqual -0.651-0.715-0.728-0.396-0.752-0.398-0.468-0.736-0.561-0.600-0.490-0.702-0.722-0.745-0.742-0.759-0.699-0.514-0.317-0.747 Mabs 1.053 1.163 1.148 1.061 1.055 1.050 1.065 1.149 1.064 0.987 0.981 1.167 1.131 1.130 1.056 1.154 1.137 1.116 1.058 1.149 Phase annealing cycle: 9 Beta = 0.35319 Ralpha 0.083 0.053 0.056 0.084 0.048 0.073 0.072 0.056 0.098 0.129 0.088 0.061 0.057 0.049 0.079 0.054 0.055 0.083 0.094 0.049 Nqual -0.717-0.720-0.748-0.495-0.762-0.496-0.455-0.744-0.553-0.466-0.671-0.707-0.642-0.750-0.738-0.770-0.722-0.535-0.446-0.780 Mabs 1.055 1.156 1.154 1.023 1.104 1.073 1.051 1.172 1.046 0.978 0.992 1.167 1.125 1.144 1.032 1.156 1.149 1.121 1.020 1.142 Phase annealing cycle: 10 Beta = 0.39244 Ralpha 0.083 0.060 0.055 0.079 0.048 0.071 0.075 0.059 0.100 0.142 0.106 0.060 0.060 0.056 0.084 0.060 0.057 0.082 0.105 0.056 Nqual -0.710-0.714-0.760-0.521-0.748-0.369-0.469-0.664-0.579-0.633-0.604-0.709-0.716-0.733-0.716-0.776-0.709-0.501-0.350-0.759 Mabs 1.069 1.179 1.164 1.021 1.128 1.085 1.060 1.170 1.054 0.957 0.975 1.167 1.145 1.158 1.027 1.166 1.157 1.147 1.023 1.141 Phase refinement cycle: 1 Ralpha 0.083 0.049 0.050 0.094 0.041 0.073 0.092 0.052 0.093 0.132 0.114 0.049 0.052 0.050 0.094 0.039 0.054 0.081 0.118 0.044 Nqual -0.685-0.737-0.753-0.350-0.760-0.275-0.326-0.749-0.464-0.510-0.522-0.775-0.692-0.747-0.596-0.772-0.740-0.484-0.346-0.740 Mabs 1.018 1.107 1.098 0.961 1.071 1.037 0.989 1.110 1.002 0.939 0.920 1.096 1.084 1.076 0.961 1.090 1.076 1.066 0.960 1.080 Phase refinement cycle: 2 Ralpha 0.090 0.063 0.059 0.088 0.053 0.089 0.087 0.056 0.099 0.125 0.110 0.061 0.063 0.061 0.091 0.057 0.057 0.077 0.108 0.059 Nqual -0.667-0.747-0.822-0.322-0.781-0.313-0.284-0.773-0.393-0.541-0.480-0.769-0.772-0.780-0.716-0.802-0.806-0.536-0.338-0.746 Mabs 1.113 1.192 1.184 1.074 1.162 1.100 1.089 1.182 1.084 1.033 1.000 1.185 1.180 1.175 1.030 1.166 1.155 1.144 1.058 1.176 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.083 -0.649 1.000 1.094 0.094 +-+-- +-+- 810089. 0.059 -0.721 1.000 1.182 0.059 +-+-- +-++ 1953293. 0.052 -0.809 1.000 1.175 0.052 +-+-- +-++ 1377857. 0.096 -0.348 0.955 1.055 0.257 +-+-+ +-+- 597829. 0.054 -0.793 1.000 1.151 0.054 +-+-- +-++ 891993. 0.089 -0.302 1.000 1.095 0.290 +-++- +-+- 265661. 0.085 -0.267 0.955 1.062 0.319 +-+++ +-+- 1328305. 0.057 -0.763 1.000 1.178 0.057 +-+-- +-++ 350069. 0.090 -0.467 1.000 1.093 0.170 +-++- +-+- 1750345. 0.126 -0.525 0.773 1.007 0.177 +++++ ++++ 363117. 0.116 -0.570 0.773 0.986 0.148 +++++ +++- 1815585. 0.066 -0.726 1.000 1.193 0.067 +-+-- +-++ 689317. 0.062 -0.779 1.000 1.162 0.062 +-+-- +-++ 1349433. 0.059 -0.794 1.000 1.166 0.059 +-+-- +-++ 455709. 0.079 -0.648 0.576 1.036 0.089 +++-- -+-- 181393. 0.053 -0.804 1.000 1.143 0.053 +-+-- +-++ 906965. 0.059 -0.764 1.000 1.147 0.059 +-+-- +-++ 340521. 0.069 -0.401 1.000 1.120 0.191 +-+-- +-+- 1702605. 0.106 -0.330 0.773 1.038 0.282 +++++ ++++ 124417. 0.062 -0.771 1.000 1.167 0.062 +-+-- +-++ 622085. 0.059 -0.760 1.000 1.169 0.059 +-+-- +-++ 1013273. 0.056 -0.698 1.000 1.169 0.059 +-+-- +-++ 872061. 0.074 -0.680 0.576 1.051 0.079 +++-- -+-- 166001. 0.096 -0.487 0.955 1.001 0.165 +-+++ +-++ 830005. 0.074 -0.535 1.000 1.098 0.120 +-++- +-+- 2052873. 0.068 -0.655 0.576 1.044 0.077 +++-- -+-- 1875757. 0.084 -0.606 1.000 1.086 0.104 +-+-- +-+- 990177. 0.055 -0.771 1.000 1.173 0.055 +-+-- +-++ 756581. 0.079 -0.671 0.576 1.048 0.085 +++-- -+-- 1685753. 0.083 -0.427 1.000 1.123 0.187 +-+-- +-+- 40157. 0.082 -0.515 0.955 1.015 0.138 +-+++ +-++ 200785. 0.084 -0.529 1.000 1.091 0.133 +-+-- +-+- 1904881. 0.054 -0.784 1.000 1.166 0.054 +-+-- +-++ 1041549. 0.097 -0.566 0.773 0.979 0.131 +++++ +++- 1219837. 0.057 -0.686 1.000 1.097 0.061 +-++- +-+- 80681. 0.072 -0.436 1.000 1.129 0.170 +-+-- +-+- 1542353. 0.065 -0.684 1.000 1.098 0.070 +-++- +-+- 727901. 0.085 -0.596 1.000 1.086 0.109 +-++- +-+- 1921689. 0.072 -0.390 1.000 1.117 0.202 +-+-- +-+- 60721. 0.083 -0.578 1.000 1.088 0.112 +-+-- +-+- 1696517. 0.086 -0.593 1.000 1.111 0.110 +-+-- +-+- 1065297. 0.080 -0.687 1.000 1.082 0.084 +-++- +-+- 984441. 0.088 -0.520 1.000 1.102 0.141 +-+-- +-+- 851005. 0.082 -0.563 1.000 1.100 0.117 +-+-- +-+- 1518025. 0.056 -0.767 1.000 1.172 0.056 +-+-- +-++ 854997. 0.090 -0.622 1.000 1.106 0.107 +-++- +-+- 1135797. 0.076 -0.300 1.000 1.130 0.278 +-+-- +-+- 1013441. 0.076 -0.476 1.000 1.119 0.151 +-+-- +-+- 1433161. 0.077 -0.559 1.000 1.091 0.114 +-+-- +-+- 1482665. 0.091 -0.396 0.955 1.068 0.216 +-+++ +-+- 971829. 0.078 -0.633 1.000 1.097 0.092 +-+-- +-+- 1206709. 0.055 -0.801 1.000 1.170 0.055 +-+-- +-++ 333761. 0.051 -0.822 1.000 1.151 0.051 +-+-- +-++ 241721. 0.063 -0.741 1.000 1.180 0.063 +-+-- +-++ 982577. 0.072 -0.440 1.000 1.129 0.168 +-+-- +-+- 1125493. 0.103 -0.458 0.531 1.023 0.189 +++++ -+-+ 1315557. 0.048 -0.817 1.000 1.151 0.048* +-+-- +-++ 1940833. 0.087 -0.417 1.000 1.096 0.198 +-+-- +-+- 665409. 0.053 -0.770 1.000 1.153 0.053 +-+-- +-++ 807597. 0.069 -0.569 1.000 1.095 0.102 +-+-- +-+- 2053325. 0.082 -0.590 1.000 1.074 0.107 +-++- +-+- 1848721. 0.089 -0.256 0.955 1.075 0.333 +-+-+ +-+- 719357. 0.072 -0.570 1.000 1.116 0.105 +-+-- +-+- 644529. 0.076 -0.286 1.000 1.121 0.291 +-+-- +-+- 1305297. 0.059 -0.708 1.000 1.157 0.061 +-+-- +-++ 168869. 0.054 -0.810 1.000 1.162 0.054 +-+-- +-++ 27421. 0.078 -0.396 0.955 1.069 0.203 +-+++ +-+- 324329. 0.052 -0.783 1.000 1.172 0.052 +-+-- +-++ 235029. 0.075 -0.530 1.000 1.092 0.123 +-+-- +-+- 1621645. 0.072 -0.289 1.000 1.122 0.284 +-+-- +-+- 844345. 0.078 -0.713 1.000 1.079 0.079 +-++- +-+- 1175145. 0.076 -0.484 1.000 1.114 0.146 +-+-- +-+- 1226617. 0.072 -0.743 1.000 1.073 0.072 +-++- +-+- 1914297. 0.082 -0.423 1.000 1.093 0.189 +-+-- +-+- 1172861. 0.071 -0.334 1.000 1.125 0.244 +-+-- +-+- 258413. 0.062 -0.758 1.000 1.151 0.062 +-+-- +-++ 145257. 0.069 -0.745 1.000 1.183 0.069 +-+-- +-++ 412661. 0.075 -0.535 1.000 1.090 0.122 +-+-- +-+- 1720081. 0.053 -0.769 1.000 1.183 0.053 +-+-- +-++ 1942353. 0.058 -0.798 1.000 1.164 0.058 +-+-- +-++ 1516877. 0.055 -0.783 1.000 1.160 0.055 +-+-- +-++ 1934321. 0.054 -0.812 1.000 1.174 0.054 +-+-- +-++ 266077. 0.067 -0.456 1.000 1.129 0.153 +-+-- +-+- 1385877. 0.078 -0.297 0.955 1.060 0.283 +-+-+ +-+- 1268161. 0.058 -0.764 1.000 1.151 0.058 +-+-- +-++ 1140665. 0.060 -0.742 1.000 1.177 0.060 +-+-- +-++ 1663073. 0.055 -0.745 1.000 1.171 0.055 +-+-- +-++ 637929. 0.057 -0.713 1.000 1.172 0.058 +-+-- +-++ 295001. 0.069 -0.479 1.000 1.104 0.142 +-+-- +-+- 1636105. 0.091 -0.356 0.955 1.047 0.246 +-+-+ +-+- 2029093. 0.089 -0.486 1.000 1.109 0.159 +-++- +-+- 677105. 0.064 -0.785 1.000 1.160 0.064 +-+-- +-++ 1288373. 0.055 -0.770 1.000 1.145 0.055 +-+-- +-++ 150409. 0.082 -0.499 1.000 1.099 0.145 +-+-- +-+- 760785. 0.079 -0.348 1.000 1.125 0.241 +-+-- +-+- 245145. 0.077 -0.596 1.000 1.100 0.101 +-+-- +-+- 305993. 0.053 -0.775 1.000 1.165 0.053 +-+-- +-++ 1952105. 0.066 -0.532 1.000 1.097 0.113 +-+-- +-+- 1620313. 0.070 -0.483 1.000 1.120 0.141 +-+-- +-+- 875533. 0.110 -0.278 0.773 1.043 0.333 +++++ ++++ 784785. 0.076 -0.626 1.000 1.089 0.091 +-+-- +-+- 65721. 0.083 -0.282 1.000 1.124 0.302 +-+-- +-+- 712929. 0.083 -0.429 1.000 1.108 0.186 +-+-- +-+- 1529965. 0.075 -0.395 1.000 1.136 0.201 +-+-- +-+- 1233589. 0.086 -0.391 0.955 1.054 0.215 +-+++ +-+- 480629. 0.077 -0.292 1.000 1.130 0.287 +-+-- +-+- 852005. 0.086 -0.565 1.000 1.084 0.120 +-+-- +-+- 1796629. 0.089 -0.614 1.000 1.087 0.108 +-+-- +-+- 1027993. 0.075 -0.507 1.000 1.099 0.134 +-+-- +-+- 389721. 0.079 -0.513 1.000 1.111 0.135 +-++- +-+- 772361. 0.084 -0.514 1.000 1.106 0.139 +-+-- +-+- 743493. 0.073 -0.583 1.000 1.093 0.101 +-+-- +-+- 99581. 0.079 -0.488 1.000 1.110 0.147 +-+-- +-+- 417449. 0.061 -0.721 1.000 1.144 0.062 +-+-- +-++ 1615365. 0.054 -0.748 1.000 1.139 0.054 +-+-- +-++ 1961865. 0.085 -0.262 0.955 1.075 0.323 +-+-+ +-+- 567205. 0.100 -0.350 0.955 1.061 0.260 +-+-+ +-+- 1045101. 0.083 -0.634 1.000 1.097 0.097 +-+-- +-+- 923369. 0.075 -0.530 1.000 1.125 0.124 +-+-- +-+- 15553. 0.081 -0.595 1.000 1.108 0.105 +-+-- +-+- 1672841. 0.055 -0.794 1.000 1.177 0.055 +-+-- +-++ 1868025. 0.050 -0.793 1.000 1.160 0.050 +-+-- +-++ 1597213. 0.084 -0.552 1.000 1.088 0.123 +-+-- +-+- 674961. 0.091 -0.316 0.955 1.070 0.279 +-+++ +-+- 827117. 0.061 -0.720 1.000 1.164 0.062 +-+-- +-++ 733881. 0.074 -0.527 1.000 1.105 0.124 +-+-- +-+- 1887409. 0.081 -0.105 0.955 1.098 0.497 +-+-+ +-+- 1803557. 0.081 -0.559 1.000 1.107 0.118 +-+-- +-+- 1340501. 0.056 -0.742 1.000 1.161 0.056 +-+-- +-++ 411049. 0.062 -0.751 1.000 1.149 0.062 +-+-- +-++ 2055245. 0.054 -0.748 1.000 1.148 0.054 +-+-- +-++ 1071101. 0.053 -0.705 1.000 1.172 0.055 +-+-- +-++ 1161201. 0.058 -0.706 1.000 1.169 0.060 +-+-- +-++ 1611701. 0.071 -0.665 1.000 1.083 0.078 +-++- +-+- 136033. 0.052 -0.803 1.000 1.162 0.052 +-+-- +-++ 1266245. 0.075 -0.755 1.000 1.060 0.075 +-++- +-+- 776821. 0.054 -0.748 1.000 1.161 0.054 +-+-- +-++ 546157. 0.065 -0.580 1.000 1.105 0.094 +-+-- +-+- 633633. 0.061 -0.775 1.000 1.170 0.061 +-+-- +-++ 1160761. 0.053 -0.786 1.000 1.173 0.053 +-+-- +-++ 1668925. 0.060 -0.723 1.000 1.122 0.060 +-+-- +-++ 1288597. 0.079 -0.703 1.000 1.077 0.082 +-++- +-+- 1935441. 0.063 -0.817 1.000 1.185 0.063 +-+-- +-++ 333785. 0.060 -0.790 1.000 1.175 0.060 +-+-- +-++ 1225949. 0.068 -0.595 1.000 1.101 0.092 +-++- +-+- 1205885. 0.067 -0.772 1.000 1.088 0.067 +-++- +-+- 824013. 0.072 -0.723 1.000 1.080 0.073 +-++- +-+- 1877237. 0.057 -0.785 1.000 1.165 0.057 +-+-- +-++ 2053169. 0.059 -0.801 1.000 1.159 0.059 +-+-- +-++ 1779813. 0.052 -0.792 1.000 1.168 0.052 +-+-- +-++ 1611337. 0.064 -0.730 1.000 1.187 0.065 +-+-- +-++ 1765229. 0.051 -0.766 1.000 1.162 0.051 +-+-- +-++ 1126017. 0.049 -0.793 1.000 1.154 0.049 +-+-- +-++ 2057173. 0.062 -0.757 1.000 1.173 0.062 +-+-- +-++ 1897257. 0.056 -0.754 1.000 1.167 0.056 +-+-- +-++ 766269. 0.053 -0.788 1.000 1.158 0.053 +-+-- +-++ 1257865. 0.061 -0.602 1.000 1.125 0.083 +-++- +-+- 506989. 0.055 -0.718 1.000 1.150 0.056 +-+-- +-++ 1498377. 0.056 -0.765 1.000 1.141 0.056 +-+-- +-++ 2089129. 0.059 -0.747 1.000 1.170 0.059 +-+-- +-++ 1472357. 0.051 -0.770 1.000 1.153 0.051 +-+-- +-++ 402589. 0.051 -0.773 1.000 1.173 0.051 +-+-- +-++ 6605. 0.058 -0.775 1.000 1.147 0.058 +-+-- +-++ 1342457. 0.077 -0.636 1.000 1.082 0.090 +-+-- +-+- 1218569. 0.057 -0.775 1.000 1.169 0.057 +-+-- +-++ 832129. 0.068 -0.744 1.000 1.092 0.068 +-++- +-+- 1770377. 0.058 -0.755 1.000 1.174 0.058 +-+-- +-++ 898941. 0.055 -0.732 1.000 1.152 0.056 +-+-- +-++ 2057033. 0.057 -0.809 1.000 1.188 0.057 +-+-- +-++ 252977. 0.051 -0.787 1.000 1.166 0.051 +-+-- +-++ 1819157. 0.050 -0.702 1.000 1.158 0.052 +-+-- +-++ 532521. 0.073 -0.683 1.000 1.141 0.077 +-+-- +-++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 55 0.060 - 0.080 31 0.080 - 0.100 12 0.100 - 0.120 28 0.120 - 0.140 27 0.140 - 0.160 22 0.160 - 0.180 16 0.180 - 0.200 14 0.200 - 0.220 8 0.220 - 0.240 4 0.240 - 0.260 12 0.260 - 0.280 4 0.280 - 0.300 8 0.300 - 0.320 6 0.320 - 0.340 4 0.340 - 0.360 0 0.360 - 0.380 2 0.380 - 0.400 1 0.400 - 0.420 1 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 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 1315557. with CFOM = 0.0476 1.4 seconds CPU time Tangent expanded to 232 out of 232 E greater than 1.200 Highest memory used = 1073 / 2128 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 14 GRID -2.273 -1 -2 2.273 1 2 E-Fourier for 293 in Cmc2(1) Maximum = 435.35, minimum = -169.13 highest memory used = 8709 / 6120 0.0 seconds CPU time Peak list optimization RE = 0.303 for 8 surviving atoms and 232 E-values Highest memory used = 1524 / 2088 0.0 seconds CPU time E-Fourier for 293 in Cmc2(1) Maximum = 403.81, minimum = -170.81 highest memory used = 8709 / 6120 0.0 seconds CPU time Peak list optimization RE = 0.297 for 8 surviving atoms and 232 E-values Highest memory used = 1524 / 2088 0.0 seconds CPU time E-Fourier for 293 in Cmc2(1) Maximum = 402.60, minimum = -130.30 highest memory used = 8709 / 6120 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 4 4 2 6 9 7 1 12 3 5 15 7 13 16 5 14 10 11 15 12 8 10 12 16 16 Atom Peak x y z SOF Height Distances and Angles 1 403. 0.0000 0.3629 0.7089 0.500 2.81 0 7 1.658 0 9 1.479 106.0 0 13 0.943 78.3 172.6 3 7 1.658 103.2 106.0 78.3 2 387. 0.0000 0.1767 0.5838 0.500 1.90 0 4 2.004 0 6 1.605 107.6 0 9 1.643 106.5 120.7 1 4 2.004 107.1 107.6 106.5 3 386. 0.0000 0.2002 0.8928 0.500 2.59 0 5 2.033 0 6 1.691 104.9 0 14 1.209 65.3 163.1 2 5 2.033 99.9 104.9 65.3 4 276. 0.1512 0.1304 0.4695 1.000 3.03 0 2 2.004 5 268. 0.1459 0.1553 1.0238 1.000 4.15 0 3 2.033 0 14 1.881 35.7 6 187. 0.0000 0.1214 0.7442 0.500 2.02 0 2 1.605 0 3 1.691 113.4 7 185. 0.1218 0.4382 0.6894 1.000 4.26 0 1 1.658 0 12 1.234 139.4 0 13 1.733 32.2 130.2 0 16 1.171 120.0 58.9 88.7 8 182. 0.0000 0.3268 1.2874 0.500 3.82 0 10 1.040 0 11 1.872 126.2 9 129. 0.0000 0.2983 0.5740 0.500 2.31 0 1 1.479 0 2 1.643 123.1 10 109. 0.0000 0.3977 1.2413 0.500 3.98 0 8 1.040 0 15 1.664 141.8 8 16 1.978 123.9 78.8 9 16 1.978 123.9 78.8 94.0 11 95. 0.0000 0.2075 1.1797 0.500 3.19 0 8 1.872 0 14 1.464 106.7 12 94. 0.1457 0.5223 0.6427 1.000 4.70 0 7 1.234 0 16 1.184 57.9 7 15 1.685 94.7 106.9 13 93. 0.0000 0.3965 0.8023 0.500 3.11 0 1 0.943 0 7 1.733 69.5 3 7 1.733 69.5 97.1 14 92. 0.0000 0.2337 1.0194 0.500 2.96 0 3 1.209 0 5 1.881 79.0 0 11 1.464 144.0 81.0 2 5 1.881 79.0 111.6 81.0 15 91. 0.0000 0.4568 1.0764 0.500 3.86 0 10 1.664 5 12 1.685 77.0 6 12 1.685 77.0 134.5 16 81. 0.1357 0.5045 0.7730 1.000 4.79 0 7 1.171 0 12 1.184 63.2 4 10 1.978 109.1 78.0 Atom Code x y z Height Symmetry transformation 4 1 -0.1512 0.1304 0.4695 0.00 0.0000-X 0.0000+Y 0.0000+Z 5 2 -0.1459 0.1553 1.0238 1.23 0.0000-X 0.0000+Y 0.0000+Z 7 3 -0.1218 0.4382 0.6894 1.82 0.0000-X 0.0000+Y 0.0000+Z 10 4 0.0000 0.6023 0.7413 3.72 0.0000-X 1.0000-Y -0.5000+Z 12 5 -0.1457 0.4777 1.1427 2.61 0.0000-X 1.0000-Y 0.5000+Z 12 6 0.1457 0.4777 1.1427 5.53 0.0000+X 1.0000-Y 0.5000+Z 15 7 0.0000 0.5432 0.5764 3.19 0.0000-X 1.0000-Y -0.5000+Z 16 8 -0.1357 0.4955 1.2730 3.03 0.0000-X 1.0000-Y 0.5000+Z 16 9 0.1357 0.4955 1.2730 5.75 0.0000+X 1.0000-Y 0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 293 finished at 13:05:28 Total CPU time: 2.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++