+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 17:53:52 on 02 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P2(1)2(1)2(1) CELL 0.71069 7.5921 14.9902 15.3720 90.00 90.00 90.00 ZERR 4 0.0011 0.0009 0.002 0 0 0 LATT -1 SYMM .5-X, -Y, .5+Z SYMM -X, .5+Y, .5-Z SYMM .5+X, .5-Y, -Z SFAC C H N FE UNIT 88 72 8 4 V = 1749.44 At vol = 17.5 F(000) = 760.0 mu = 0.87 mm-1 Max single Patterson vector = 106.6 cell wt = 1464.94 rho = 1.390 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 7656 Reflections read, of which 21 rejected Maximum h, k, l and 2-Theta = 8. 17. 17. 50.09 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 2 1 0 14341.41 152.13 1134.85 1 2 0 110584.45 490.64 4470.35 1 3 0 137862.00 808.62 6687.34 0 1 1 10630.12 162.26 2477.73 1 1 1 40556.44 173.01 1231.87 0 2 1 23494.62 200.40 2699.65 1 2 1 55063.45 261.62 1410.45 0 3 1 62530.73 359.18 7842.73 0 0 2 51497.17 615.22 8641.50 4 0 2 24631.35 311.95 2208.24 1 1 2 107723.02 404.36 3609.73 0 1 3 54627.86 692.62 26916.50 1 1 3 45288.85 320.64 2306.64 0 4 3 17226.76 393.65 3749.26 0 1 4 57293.85 824.37 28909.50 0 7 4 22493.81 469.95 2666.64 0 8 4 30216.84 543.53 3121.73 1 0 5 16287.72 379.96 3151.74 2 1 7 34450.95 431.20 2174.43 1631 Unique reflections, of which 1298 observed R(int) = 0.0971 R(sigma) = 0.1020 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) 13. 19. 42. 72. 84. 92. 71. 86. 114. 153. 204. 265. 83. N(measured) 13. 20. 47. 76. 87. 100. 77. 94. 127. 179. 260. 373. 178. N(theory) 13. 20. 47. 76. 87. 100. 78. 94. 128. 182. 263. 385. 586. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.4 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 3062 / 8155 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 453 371 300 235 190 145 114 85 55 35 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.857 0.882 0.914 0.706 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR s92 in P2(1)2(1)2(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 136 mtpr 40 mnqr 10 TREF np 256. nE 212 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -35 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 136 Reflections and 1660. unique TPR for phase annealing 212 Phases refined using 5703. unique TPR 292 Reflections and 9753. unique TPR for R(alpha) 0.1 seconds CPU time 294 Unique negative quartets found, 294 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 3455 / 13184 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 6 0 3.245 1.00 4 0 0 1.892 0.00 0 0 4 1.861 0.99 0 6 2 1.633 0.02 0 2 2 1.800 0.67 4 0 2 1.681 0.14 0 8 4 2.011 0.26 4 12 0 1.930 0.09 4 0 6 1.655 0.04 0 6 6 1.831 0.01 0 14 2 1.909 0.91 0 12 4 1.728 0.98 0 2 6 1.593 0.52 0 14 4 1.815 0.91 Expected value of Sigma-1 = 0.920 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 6 0 3.245 0 sigma-1 = 0.997 4 0 0 1.892 180 sigma-1 = 0.000 0 0 4 1.861 0 sigma-1 = 0.994 1 2 0 2.099 90 or 270 at random 1 1 2 2.191 random phase 1 3 0 2.638 90 or 270 at random 0 6 2 1.633 180 sigma-1 = 0.025 1 2 1 1.632 random phase 4 0 2 1.681 180 sigma-1 = 0.140 1 2 2 1.603 random phase 4 12 0 1.930 180 sigma-1 = 0.089 1 3 9 1.598 random phase 2 5 7 1.610 random phase 3 5 1 1.812 random phase 1 1 3 1.518 random phase 4 0 6 1.655 180 sigma-1 = 0.039 0 6 6 1.831 180 sigma-1 = 0.014 1 6 6 1.600 random phase 0 14 2 1.909 0 sigma-1 = 0.911 1 4 12 1.961 random phase 0 12 4 1.728 0 sigma-1 = 0.982 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 39 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2638 / 63633 0.0 seconds CPU time STRUCTURE SOLUTION for s92 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.09361 Ralpha 0.043 0.046 0.044 0.045 0.041 0.048 0.042 0.043 0.046 0.044 0.044 0.045 0.047 0.045 0.042 0.042 0.044 0.043 0.044 0.043 Nqual -0.555-0.488-0.500-0.502-0.392-0.536-0.478-0.503-0.708-0.562-0.452-0.494-0.569-0.391-0.476-0.535-0.351-0.464-0.413-0.528 Mabs 1.203 1.228 1.214 1.211 1.187 1.241 1.208 1.171 1.220 1.207 1.210 1.196 1.220 1.191 1.180 1.205 1.181 1.201 1.188 1.200 Phase annealing cycle: 2 Beta = 0.10401 Ralpha 0.033 0.035 0.036 0.035 0.032 0.032 0.030 0.034 0.030 0.034 0.032 0.032 0.033 0.035 0.035 0.033 0.035 0.029 0.032 0.034 Nqual -0.762-0.774-0.714-0.722-0.806-0.760-0.773-0.764-0.810-0.714-0.823-0.774-0.732-0.769-0.750-0.779-0.793-0.711-0.766-0.706 Mabs 1.135 1.133 1.146 1.131 1.140 1.134 1.137 1.146 1.123 1.143 1.124 1.144 1.142 1.161 1.156 1.126 1.143 1.128 1.137 1.140 Phase annealing cycle: 3 Beta = 0.11557 Ralpha 0.035 0.033 0.030 0.034 0.033 0.034 0.031 0.033 0.030 0.034 0.032 0.030 0.029 0.033 0.034 0.031 0.031 0.032 0.032 0.028 Nqual -0.785-0.754-0.768-0.777-0.789-0.791-0.760-0.761-0.796-0.715-0.762-0.787-0.763-0.785-0.745-0.751-0.771-0.789-0.757-0.750 Mabs 1.159 1.150 1.148 1.156 1.153 1.164 1.150 1.159 1.143 1.159 1.141 1.144 1.140 1.153 1.144 1.152 1.133 1.150 1.155 1.130 Phase annealing cycle: 4 Beta = 0.12841 Ralpha 0.034 0.034 0.030 0.034 0.034 0.029 0.032 0.033 0.031 0.035 0.035 0.035 0.032 0.037 0.034 0.033 0.030 0.035 0.033 0.033 Nqual -0.753-0.777-0.739-0.737-0.755-0.776-0.756-0.741-0.796-0.767-0.769-0.758-0.747-0.736-0.759-0.780-0.794-0.778-0.791-0.726 Mabs 1.157 1.161 1.138 1.155 1.166 1.141 1.159 1.156 1.143 1.160 1.154 1.156 1.148 1.161 1.150 1.154 1.138 1.156 1.146 1.145 Phase annealing cycle: 5 Beta = 0.14268 Ralpha 0.034 0.032 0.036 0.035 0.033 0.032 0.032 0.036 0.033 0.033 0.034 0.038 0.034 0.030 0.034 0.033 0.035 0.033 0.036 0.034 Nqual -0.790-0.755-0.789-0.761-0.757-0.793-0.766-0.759-0.765-0.749-0.809-0.788-0.733-0.769-0.727-0.792-0.789-0.802-0.784-0.741 Mabs 1.151 1.156 1.161 1.161 1.156 1.152 1.160 1.170 1.163 1.146 1.144 1.154 1.157 1.149 1.154 1.156 1.161 1.158 1.165 1.158 Phase annealing cycle: 6 Beta = 0.15854 Ralpha 0.033 0.032 0.030 0.032 0.035 0.033 0.032 0.035 0.032 0.032 0.031 0.036 0.033 0.033 0.034 0.033 0.033 0.031 0.034 0.032 Nqual -0.754-0.788-0.769-0.777-0.796-0.786-0.785-0.764-0.805-0.762-0.781-0.778-0.758-0.768-0.731-0.760-0.793-0.783-0.794-0.737 Mabs 1.154 1.149 1.142 1.150 1.164 1.166 1.153 1.163 1.150 1.153 1.151 1.164 1.155 1.157 1.150 1.148 1.156 1.149 1.150 1.150 Phase annealing cycle: 7 Beta = 0.17615 Ralpha 0.035 0.035 0.032 0.033 0.035 0.031 0.035 0.035 0.034 0.035 0.033 0.036 0.032 0.032 0.034 0.034 0.034 0.035 0.032 0.035 Nqual -0.790-0.794-0.784-0.790-0.802-0.784-0.788-0.779-0.789-0.741-0.788-0.769-0.767-0.754-0.762-0.778-0.790-0.792-0.805-0.741 Mabs 1.146 1.159 1.162 1.161 1.160 1.155 1.170 1.165 1.173 1.156 1.156 1.157 1.154 1.156 1.150 1.163 1.155 1.158 1.158 1.159 Phase annealing cycle: 8 Beta = 0.19572 Ralpha 0.035 0.034 0.033 0.034 0.032 0.032 0.031 0.035 0.035 0.034 0.034 0.037 0.033 0.032 0.036 0.033 0.035 0.032 0.034 0.034 Nqual -0.778-0.793-0.792-0.769-0.789-0.795-0.776-0.764-0.795-0.764-0.794-0.787-0.769-0.749-0.767-0.778-0.777-0.792-0.783-0.741 Mabs 1.159 1.159 1.165 1.161 1.153 1.153 1.149 1.163 1.160 1.155 1.160 1.162 1.159 1.149 1.165 1.162 1.163 1.148 1.156 1.156 Phase annealing cycle: 9 Beta = 0.21747 Ralpha 0.032 0.033 0.032 0.034 0.035 0.034 0.033 0.034 0.034 0.034 0.033 0.033 0.032 0.034 0.034 0.033 0.036 0.035 0.035 0.036 Nqual -0.798-0.783-0.786-0.754-0.756-0.780-0.771-0.758-0.786-0.740-0.774-0.786-0.748-0.784-0.754-0.772-0.794-0.778-0.755-0.739 Mabs 1.159 1.155 1.154 1.162 1.153 1.164 1.150 1.158 1.164 1.164 1.158 1.149 1.148 1.163 1.155 1.155 1.160 1.172 1.165 1.163 Phase annealing cycle: 10 Beta = 0.24163 Ralpha 0.035 0.035 0.031 0.034 0.035 0.033 0.034 0.035 0.031 0.034 0.032 0.032 0.033 0.035 0.034 0.035 0.034 0.035 0.034 0.034 Nqual -0.774-0.768-0.786-0.781-0.782-0.794-0.778-0.766-0.761-0.791-0.791-0.771-0.757-0.773-0.732-0.775-0.768-0.782-0.763-0.756 Mabs 1.162 1.165 1.147 1.161 1.160 1.162 1.166 1.163 1.155 1.160 1.163 1.149 1.157 1.163 1.158 1.162 1.160 1.159 1.162 1.153 Phase refinement cycle: 1 Ralpha 0.128 0.124 0.123 0.125 0.125 0.125 0.129 0.122 0.124 0.122 0.125 0.121 0.123 0.125 0.127 0.122 0.121 0.122 0.123 0.117 Nqual -0.702-0.738-0.720-0.705-0.710-0.716-0.691-0.706-0.725-0.692-0.717-0.706-0.706-0.727-0.694-0.734-0.727-0.722-0.707-0.680 Mabs 0.884 0.887 0.889 0.887 0.888 0.885 0.883 0.889 0.890 0.890 0.886 0.890 0.888 0.887 0.883 0.890 0.892 0.890 0.889 0.895 Phase refinement cycle: 2 Ralpha 0.063 0.062 0.062 0.063 0.061 0.063 0.062 0.063 0.062 0.061 0.063 0.062 0.062 0.063 0.062 0.063 0.062 0.061 0.063 0.063 Nqual -0.825-0.820-0.821-0.819-0.820-0.798-0.833-0.820-0.821-0.818-0.812-0.824-0.817-0.815-0.811-0.805-0.799-0.816-0.790-0.798 Mabs 1.267 1.269 1.267 1.272 1.268 1.271 1.271 1.265 1.267 1.264 1.268 1.265 1.267 1.270 1.266 1.269 1.266 1.268 1.267 1.267 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.057 -0.777 1.000 1.211 0.057 +-+-+ ----- ++++ 810089. 0.055 -0.792 1.000 1.207 0.055 +-+-+ ----- ++++ 1953293. 0.057 -0.786 1.000 1.211 0.057 +-+-+ ----- ++++ 1377857. 0.056 -0.767 1.000 1.208 0.056 +-+-+ ----- ++++ 597829. 0.059 -0.790 1.000 1.214 0.059 +-+-+ ----- ++++ 891993. 0.058 -0.761 1.000 1.214 0.058 +-+-+ ----- ++++ 265661. 0.057 -0.805 1.000 1.211 0.057 +-+-+ ----- ++++ 1328305. 0.054 -0.788 1.000 1.211 0.054 +-+-+ ----- ++++ 350069. 0.057 -0.786 1.000 1.213 0.057 +-+-+ ----- ++++ 1750345. 0.058 -0.790 1.000 1.212 0.058 +-+-+ ----- ++++ 363117. 0.057 -0.774 1.000 1.212 0.057 +-+-+ ----- ++++ 1815585. 0.057 -0.779 1.000 1.211 0.057 +-+-+ ----- ++++ 689317. 0.058 -0.786 1.000 1.212 0.058 +-+-+ ----- ++++ 1349433. 0.059 -0.771 1.000 1.214 0.059 +-+-+ ----- ++++ 455709. 0.057 -0.782 1.000 1.211 0.057 +-+-+ ----- ++++ 181393. 0.056 -0.775 1.000 1.206 0.056 +-+-+ ----- ++++ 906965. 0.057 -0.783 1.000 1.206 0.057 +-+-+ ----- ++++ 340521. 0.058 -0.789 1.000 1.211 0.058 +-+-+ ----- ++++ 1702605. 0.058 -0.777 1.000 1.208 0.058 +-+-+ ----- ++++ 124417. 0.055 -0.770 1.000 1.210 0.055 +-+-+ ----- ++++ 622085. 0.058 -0.788 1.000 1.213 0.058 +-+-+ ----- ++++ 1013273. 0.057 -0.779 1.000 1.210 0.057 +-+-+ ----- ++++ 872061. 0.057 -0.766 1.000 1.213 0.057 +-+-+ ----- ++++ 166001. 0.059 -0.774 1.000 1.216 0.059 +-+-+ ----- ++++ 830005. 0.058 -0.778 1.000 1.216 0.058 +-+-+ ----- ++++ 2052873. 0.057 -0.765 1.000 1.216 0.057 +-+-+ ----- ++++ 1875757. 0.058 -0.772 1.000 1.211 0.058 +-+-+ ----- ++++ 990177. 0.056 -0.772 1.000 1.212 0.056 +-+-+ ----- ++++ 756581. 0.057 -0.784 1.000 1.214 0.057 +-+-+ ----- ++++ 1685753. 0.058 -0.789 1.000 1.215 0.058 +-+-+ ----- ++++ 40157. 0.058 -0.770 1.000 1.213 0.058 +-+-+ ----- ++++ 200785. 0.056 -0.781 1.000 1.211 0.056 +-+-+ ----- ++++ 1542353. 0.059 -0.762 1.000 1.217 0.059 +-+-+ ----- ++++ 1904881. 0.058 -0.772 1.000 1.213 0.058 +-+-+ ----- ++++ 1921689. 0.057 -0.779 1.000 1.213 0.057 +-+-+ ----- ++++ 984441. 0.059 -0.773 1.000 1.219 0.059 +-+-+ ----- ++++ 1261365. 0.057 -0.790 1.000 1.206 0.057 +-+-+ ----- ++++ 1465441. 0.057 -0.781 1.000 1.209 0.057 +-+-+ ----- ++++ 80681. 0.057 -0.778 1.000 1.207 0.057 +-+-+ ----- ++++ 854997. 0.057 -0.784 1.000 1.206 0.057 +-+-+ ----- ++++ 252273. 0.058 -0.763 1.000 1.211 0.058 +-+-+ ----- ++++ 351505. 0.056 -0.771 1.000 1.211 0.056 +-+-+ ----- ++++ 399017. 0.057 -0.796 1.000 1.217 0.057 +-+-+ ----- ++++ 201889. 0.059 -0.795 1.000 1.216 0.059 +-+-+ ----- ++++ 1466601. 0.057 -0.782 1.000 1.210 0.057 +-+-+ ----- ++++ 384225. 0.058 -0.766 1.000 1.213 0.058 +-+-+ ----- ++++ 1518025. 0.057 -0.787 1.000 1.215 0.057 +-+-+ ----- ++++ 1890781. 0.056 -0.780 1.000 1.207 0.056 +-+-+ ----- ++++ 1387197. 0.057 -0.786 1.000 1.208 0.057 +-+-+ ----- ++++ 887205. 0.059 -0.778 1.000 1.216 0.059 +-+-+ ----- ++++ 2053325. 0.057 -0.778 1.000 1.208 0.057 +-+-+ ----- ++++ 1316197. 0.056 -0.781 1.000 1.211 0.056 +-+-+ ----- ++++ 1229893. 0.056 -0.796 1.000 1.208 0.056 +-+-+ ----- ++++ 2052569. 0.056 -0.781 1.000 1.212 0.056 +-+-+ ----- ++++ 1206709. 0.058 -0.780 1.000 1.207 0.058 +-+-+ ----- ++++ 1415041. 0.059 -0.783 1.000 1.214 0.059 +-+-+ ----- ++++ 644529. 0.057 -0.773 1.000 1.210 0.057 +-+-+ ----- ++++ 1821593. 0.057 -0.788 1.000 1.205 0.057 +-+-+ ----- ++++ 1125493. 0.057 -0.766 1.000 1.209 0.057 +-+-+ ----- ++++ 971829. 0.055 -0.796 1.000 1.207 0.055 +-+-+ ----- ++++ 1482665. 0.057 -0.795 1.000 1.211 0.057 +-+-+ ----- ++++ 1121869. 0.057 -0.790 1.000 1.210 0.057 +-+-+ ----- ++++ 289529. 0.056 -0.806 1.000 1.213 0.056 +-+-+ ----- ++++ 139541. 0.059 -0.774 1.000 1.216 0.059 +-+-+ ----- ++++ 1292065. 0.058 -0.785 1.000 1.216 0.058 +-+-+ ----- ++++ 556725. 0.056 -0.780 1.000 1.208 0.056 +-+-+ ----- ++++ 18497. 0.054 -0.795 1.000 1.203 0.054* +-+-+ ----- ++++ 258413. 0.056 -0.785 1.000 1.207 0.056 +-+-+ ----- ++++ 1379909. 0.059 -0.774 1.000 1.218 0.059 +-+-+ ----- ++++ 921393. 0.056 -0.770 1.000 1.204 0.056 +-+-+ ----- ++++ 726285. 0.056 -0.798 1.000 1.208 0.056 +-+-+ ----- ++++ 685525. 0.057 -0.776 1.000 1.211 0.057 +-+-+ ----- ++++ 943293. 0.058 -0.766 1.000 1.214 0.058 +-+-+ ----- ++++ 1323157. 0.056 -0.783 1.000 1.214 0.056 +-+-+ ----- ++++ 1330473. 0.057 -0.770 1.000 1.210 0.057 +-+-+ ----- ++++ 1262745. 0.058 -0.782 1.000 1.216 0.058 +-+-+ ----- ++++ 1705801. 0.056 -0.799 1.000 1.213 0.056 +-+-+ ----- ++++ 1466081. 0.060 -0.774 1.000 1.213 0.060 +-+-+ ----- ++++ 686473. 0.059 -0.772 1.000 1.217 0.059 +-+-+ ----- ++++ 1942353. 0.057 -0.777 1.000 1.212 0.057 +-+-+ ----- ++++ 773577. 0.058 -0.779 1.000 1.216 0.058 +-+-+ ----- ++++ 49349. 0.056 -0.776 1.000 1.208 0.056 +-+-+ ----- ++++ 360469. 0.057 -0.795 1.000 1.213 0.057 +-+-+ ----- ++++ 1617613. 0.058 -0.766 1.000 1.216 0.058 +-+-+ ----- ++++ 785089. 0.057 -0.773 1.000 1.208 0.057 +-+-+ ----- ++++ 1330385. 0.058 -0.790 1.000 1.218 0.058 +-+-+ ----- ++++ 1663073. 0.057 -0.789 1.000 1.215 0.057 +-+-+ ----- ++++ 1225129. 0.056 -0.790 1.000 1.208 0.056 +-+-+ ----- ++++ 266077. 0.058 -0.783 1.000 1.212 0.058 +-+-+ ----- ++++ 1268097. 0.057 -0.765 1.000 1.210 0.057 +-+-+ ----- ++++ 1475005. 0.056 -0.798 1.000 1.213 0.056 +-+-+ ----- ++++ 752857. 0.058 -0.765 1.000 1.211 0.058 +-+-+ ----- ++++ 228133. 0.060 -0.760 1.000 1.216 0.060 +-+-+ ----- ++++ 2023909. 0.056 -0.782 1.000 1.210 0.056 +-+-+ ----- ++++ 245145. 0.056 -0.791 1.000 1.211 0.056 +-+-+ ----- ++++ 1268161. 0.056 -0.783 1.000 1.210 0.056 +-+-+ ----- ++++ 390421. 0.056 -0.781 1.000 1.210 0.056 +-+-+ ----- ++++ 1358369. 0.057 -0.784 1.000 1.212 0.057 +-+-+ ----- ++++ 572853. 0.058 -0.775 1.000 1.216 0.058 +-+-+ ----- ++++ 1013449. 0.057 -0.764 1.000 1.212 0.057 +-+-+ ----- ++++ 731289. 0.059 -0.788 1.000 1.212 0.059 +-+-+ ----- ++++ 953197. 0.058 -0.772 1.000 1.216 0.058 +-+-+ ----- ++++ 1212533. 0.058 -0.777 1.000 1.210 0.058 +-+-+ ----- ++++ 1903325. 0.058 -0.779 1.000 1.214 0.058 +-+-+ ----- ++++ 916805. 0.057 -0.790 1.000 1.208 0.057 +-+-+ ----- ++++ 1199129. 0.057 -0.778 1.000 1.215 0.057 +-+-+ ----- ++++ 1400877. 0.057 -0.782 1.000 1.215 0.057 +-+-+ ----- ++++ 1404549. 0.057 -0.770 1.000 1.217 0.057 +-+-+ ----- ++++ 1445781. 0.057 -0.783 1.000 1.208 0.057 +-+-+ ----- ++++ 1046009. 0.057 -0.784 1.000 1.212 0.057 +-+-+ ----- ++++ 2069301. 0.057 -0.773 1.000 1.207 0.057 +-+-+ ----- ++++ 65721. 0.059 -0.783 1.000 1.216 0.059 +-+-+ ----- ++++ 852829. 0.058 -0.775 1.000 1.216 0.058 +-+-+ ----- ++++ 1868025. 0.058 -0.808 1.000 1.216 0.058 +-+-+ ----- ++++ 1874849. 0.059 -0.781 1.000 1.212 0.059 +-+-+ ----- ++++ 538237. 0.056 -0.773 1.000 1.212 0.056 +-+-+ ----- ++++ 349205. 0.057 -0.785 1.000 1.215 0.057 +-+-+ ----- ++++ 1204109. 0.058 -0.786 1.000 1.210 0.058 +-+-+ ----- ++++ 1963493. 0.059 -0.779 1.000 1.216 0.059 +-+-+ ----- ++++ 1975137. 0.059 -0.797 1.000 1.211 0.059 +-+-+ ----- ++++ 614201. 0.056 -0.794 1.000 1.210 0.056 +-+-+ ----- ++++ 221921. 0.057 -0.777 1.000 1.210 0.057 +-+-+ ----- ++++ 733881. 0.057 -0.776 1.000 1.209 0.057 +-+-+ ----- ++++ 1048733. 0.058 -0.779 1.000 1.214 0.058 +-+-+ ----- ++++ 1420717. 0.057 -0.776 1.000 1.214 0.057 +-+-+ ----- ++++ 563281. 0.058 -0.768 1.000 1.211 0.058 +-+-+ ----- ++++ 873013. 0.057 -0.798 1.000 1.213 0.057 +-+-+ ----- ++++ 1492977. 0.057 -0.791 1.000 1.210 0.057 +-+-+ ----- ++++ 1340501. 0.058 -0.786 1.000 1.213 0.058 +-+-+ ----- ++++ 411049. 0.058 -0.773 1.000 1.213 0.058 +-+-+ ----- ++++ 2055245. 0.057 -0.770 1.000 1.210 0.057 +-+-+ ----- ++++ 1887617. 0.057 -0.771 1.000 1.216 0.057 +-+-+ ----- ++++ 1049477. 0.056 -0.792 1.000 1.215 0.056 +-+-+ ----- ++++ 1053081. 0.058 -0.785 1.000 1.214 0.058 +-+-+ ----- ++++ 1071101. 0.058 -0.784 1.000 1.212 0.058 +-+-+ ----- ++++ 1161201. 0.056 -0.789 1.000 1.208 0.056 +-+-+ ----- ++++ 1611701. 0.056 -0.776 1.000 1.206 0.056 +-+-+ ----- ++++ 1767049. 0.059 -0.759 1.000 1.212 0.059 +-+-+ ----- ++++ 446637. 0.058 -0.782 1.000 1.213 0.058 +-+-+ ----- ++++ 136033. 0.058 -0.775 1.000 1.211 0.058 +-+-+ ----- ++++ 680165. 0.057 -0.782 1.000 1.211 0.057 +-+-+ ----- ++++ 1303673. 0.057 -0.774 1.000 1.215 0.057 +-+-+ ----- ++++ 226909. 0.057 -0.778 1.000 1.209 0.057 +-+-+ ----- ++++ 1134545. 0.059 -0.798 1.000 1.214 0.059 +-+-+ ----- ++++ 1478421. 0.059 -0.776 1.000 1.218 0.059 +-+-+ ----- ++++ 1100649. 0.058 -0.781 1.000 1.206 0.058 +-+-+ ----- ++++ 1308941. 0.058 -0.778 1.000 1.216 0.058 +-+-+ ----- ++++ 253249. 0.057 -0.785 1.000 1.212 0.057 +-+-+ ----- ++++ 39769. 0.057 -0.783 1.000 1.214 0.057 +-+-+ ----- ++++ 198845. 0.057 -0.779 1.000 1.211 0.057 +-+-+ ----- ++++ 994225. 0.057 -0.769 1.000 1.212 0.057 +-+-+ ----- ++++ 776821. 0.058 -0.780 1.000 1.215 0.058 +-+-+ ----- ++++ 1786953. 0.054 -0.793 1.000 1.208 0.054 +-+-+ ----- ++++ 546157. 0.058 -0.780 1.000 1.212 0.058 +-+-+ ----- ++++ 633633. 0.057 -0.780 1.000 1.214 0.057 +-+-+ ----- ++++ 1071013. 0.057 -0.781 1.000 1.212 0.057 +-+-+ ----- ++++ 1160761. 0.058 -0.780 1.000 1.210 0.058 +-+-+ ----- ++++ 1609501. 0.058 -0.801 1.000 1.212 0.058 +-+-+ ----- ++++ 1756049. 0.057 -0.800 1.000 1.213 0.057 +-+-+ ----- ++++ 1048129. 0.058 -0.792 1.000 1.213 0.058 +-+-+ ----- ++++ 2022913. 0.057 -0.802 1.000 1.215 0.057 +-+-+ ----- ++++ 333785. 0.058 -0.772 1.000 1.215 0.058 +-+-+ ----- ++++ 793581. 0.059 -0.776 1.000 1.213 0.059 +-+-+ ----- ++++ 502817. 0.059 -0.767 1.000 1.217 0.059 +-+-+ ----- ++++ 1139557. 0.056 -0.785 1.000 1.212 0.056 +-+-+ ----- ++++ 1106961. 0.058 -0.781 1.000 1.213 0.058 +-+-+ ----- ++++ 1835121. 0.056 -0.770 1.000 1.208 0.056 +-+-+ ----- ++++ 536277. 0.058 -0.783 1.000 1.213 0.058 +-+-+ ----- ++++ 1205885. 0.057 -0.773 1.000 1.208 0.057 +-+-+ ----- ++++ 1935441. 0.058 -0.779 1.000 1.211 0.058 +-+-+ ----- ++++ 1837833. 0.057 -0.779 1.000 1.212 0.057 +-+-+ ----- ++++ 1748853. 0.057 -0.777 1.000 1.211 0.057 +-+-+ ----- ++++ 1225949. 0.059 -0.775 1.000 1.209 0.059 +-+-+ ----- ++++ 965157. 0.055 -0.796 1.000 1.210 0.055 +-+-+ ----- ++++ 394261. 0.057 -0.776 1.000 1.211 0.057 +-+-+ ----- ++++ 1523493. 0.058 -0.782 1.000 1.212 0.058 +-+-+ ----- ++++ 510457. 0.059 -0.769 1.000 1.215 0.059 +-+-+ ----- ++++ 76117. 0.057 -0.776 1.000 1.213 0.057 +-+-+ ----- ++++ 1435781. 0.056 -0.784 1.000 1.211 0.056 +-+-+ ----- ++++ 421569. 0.056 -0.785 1.000 1.208 0.056 +-+-+ ----- ++++ 602973. 0.054 -0.796 1.000 1.206 0.054 +-+-+ ----- ++++ 1958345. 0.056 -0.773 1.000 1.207 0.056 +-+-+ ----- ++++ 1214705. 0.058 -0.802 1.000 1.213 0.058 +-+-+ ----- ++++ 242941. 0.056 -0.782 1.000 1.211 0.056 +-+-+ ----- ++++ 391669. 0.058 -0.794 1.000 1.218 0.058 +-+-+ ----- ++++ 1999989. 0.056 -0.783 1.000 1.214 0.056 +-+-+ ----- ++++ 1879221. 0.058 -0.784 1.000 1.215 0.058 +-+-+ ----- ++++ 1373193. 0.058 -0.783 1.000 1.210 0.058 +-+-+ ----- ++++ 1294081. 0.057 -0.783 1.000 1.214 0.057 +-+-+ ----- ++++ 843181. 0.057 -0.802 1.000 1.207 0.057 +-+-+ ----- ++++ 1097677. 0.057 -0.780 1.000 1.212 0.057 +-+-+ ----- ++++ 1702953. 0.056 -0.782 1.000 1.211 0.056 +-+-+ ----- ++++ 1734193. 0.056 -0.791 1.000 1.209 0.056 +-+-+ ----- ++++ 312357. 0.057 -0.781 1.000 1.208 0.057 +-+-+ ----- ++++ 782429. 0.058 -0.768 1.000 1.206 0.058 +-+-+ ----- ++++ 990865. 0.058 -0.768 1.000 1.210 0.058 +-+-+ ----- ++++ 505421. 0.058 -0.787 1.000 1.214 0.058 +-+-+ ----- ++++ 147469. 0.058 -0.760 1.000 1.213 0.058 +-+-+ ----- ++++ 1056773. 0.057 -0.786 1.000 1.211 0.057 +-+-+ ----- ++++ 1425845. 0.057 -0.775 1.000 1.217 0.057 +-+-+ ----- ++++ 1564337. 0.057 -0.793 1.000 1.213 0.057 +-+-+ ----- ++++ 93949. 0.059 -0.771 1.000 1.216 0.059 +-+-+ ----- ++++ 1411545. 0.059 -0.784 1.000 1.216 0.059 +-+-+ ----- ++++ 1359689. 0.057 -0.777 1.000 1.208 0.057 +-+-+ ----- ++++ 1094277. 0.059 -0.770 1.000 1.216 0.059 +-+-+ ----- ++++ 1414777. 0.056 -0.795 1.000 1.211 0.056 +-+-+ ----- ++++ 1089561. 0.058 -0.793 1.000 1.214 0.058 +-+-+ ----- ++++ 1321. 0.057 -0.776 1.000 1.209 0.057 +-+-+ ----- ++++ 1677361. 0.058 -0.780 1.000 1.215 0.058 +-+-+ ----- ++++ 442677. 0.058 -0.780 1.000 1.210 0.058 +-+-+ ----- ++++ 1421065. 0.058 -0.764 1.000 1.216 0.058 +-+-+ ----- ++++ 825625. 0.058 -0.790 1.000 1.211 0.058 +-+-+ ----- ++++ 970277. 0.057 -0.800 1.000 1.210 0.057 +-+-+ ----- ++++ 1697865. 0.058 -0.789 1.000 1.209 0.058 +-+-+ ----- ++++ 1157341. 0.057 -0.785 1.000 1.209 0.057 +-+-+ ----- ++++ 366469. 0.056 -0.797 1.000 1.211 0.056 +-+-+ ----- ++++ 453557. 0.058 -0.779 1.000 1.214 0.058 +-+-+ ----- ++++ 1871777. 0.058 -0.779 1.000 1.213 0.058 +-+-+ ----- ++++ 116233. 0.059 -0.777 1.000 1.213 0.059 +-+-+ ----- ++++ 476273. 0.059 -0.782 1.000 1.219 0.059 +-+-+ ----- ++++ 165125. 0.058 -0.800 1.000 1.215 0.058 +-+-+ ----- ++++ 581165. 0.058 -0.789 1.000 1.213 0.058 +-+-+ ----- ++++ 660433. 0.058 -0.787 1.000 1.211 0.058 +-+-+ ----- ++++ 300401. 0.055 -0.799 1.000 1.211 0.055 +-+-+ ----- ++++ 1770377. 0.058 -0.779 1.000 1.215 0.058 +-+-+ ----- ++++ 687017. 0.057 -0.781 1.000 1.214 0.057 +-+-+ ----- ++++ 1769501. 0.058 -0.789 1.000 1.212 0.058 +-+-+ ----- ++++ 1962665. 0.057 -0.791 1.000 1.214 0.057 +-+-+ ----- ++++ 1218569. 0.057 -0.788 1.000 1.208 0.057 +-+-+ ----- ++++ 339449. 0.058 -0.775 1.000 1.214 0.058 +-+-+ ----- ++++ 1416689. 0.058 -0.774 1.000 1.211 0.058 +-+-+ ----- ++++ 1815125. 0.058 -0.765 1.000 1.210 0.058 +-+-+ ----- ++++ 491881. 0.057 -0.781 1.000 1.210 0.057 +-+-+ ----- ++++ 1991045. 0.057 -0.777 1.000 1.211 0.057 +-+-+ ----- ++++ 451269. 0.057 -0.768 1.000 1.210 0.057 +-+-+ ----- ++++ 1811265. 0.055 -0.794 1.000 1.207 0.055 +-+-+ ----- ++++ 464681. 0.057 -0.787 1.000 1.211 0.057 +-+-+ ----- ++++ 168353. 0.056 -0.784 1.000 1.212 0.056 +-+-+ ----- ++++ 1346373. 0.058 -0.770 1.000 1.214 0.058 +-+-+ ----- ++++ 472257. 0.058 -0.781 1.000 1.214 0.058 +-+-+ ----- ++++ 485897. 0.057 -0.770 1.000 1.211 0.057 +-+-+ ----- ++++ 58689. 0.056 -0.787 1.000 1.208 0.056 +-+-+ ----- ++++ 32969. 0.057 -0.776 1.000 1.209 0.057 +-+-+ ----- ++++ 1320665. 0.055 -0.806 1.000 1.209 0.055 +-+-+ ----- ++++ 293445. 0.058 -0.770 1.000 1.210 0.058 +-+-+ ----- ++++ 1998901. 0.058 -0.768 1.000 1.210 0.058 +-+-+ ----- ++++ 1661665. 0.059 -0.782 1.000 1.212 0.059 +-+-+ ----- ++++ 316741. 0.055 -0.788 1.000 1.209 0.055 +-+-+ ----- ++++ 532521. 0.058 -0.794 1.000 1.216 0.058 +-+-+ ----- ++++ 447881. 0.058 -0.803 1.000 1.210 0.058 +-+-+ ----- ++++ 1695737. 0.060 -0.762 1.000 1.212 0.060 +-+-+ ----- ++++ 1553413. 0.056 -0.790 1.000 1.204 0.056 +-+-+ ----- ++++ 1094177. 0.058 -0.783 1.000 1.213 0.058 +-+-+ ----- ++++ 1044669. 0.058 -0.775 1.000 1.216 0.058 +-+-+ ----- ++++ 301537. 0.056 -0.794 1.000 1.211 0.056 +-+-+ ----- ++++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 254 0.060 - 0.080 1 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 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 1 256. Phase sets refined - best is code 18497. with CFOM = 0.0539 1.8 seconds CPU time Tangent expanded to 453 out of 453 E greater than 1.200 Highest memory used = 1958 / 4294 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 10 GRID -3.571 -2 -2 3.571 2 2 E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 531.92, minimum = -87.59 highest memory used = 8862 / 8275 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height FE1 0.1199 0.4210 0.0256 1.0000 531.9 Peak list optimization RE = 0.177 for 22 surviving atoms and 453 E-values Highest memory used = 1677 / 4077 0.0 seconds CPU time E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 565.97, minimum = -95.32 highest memory used = 8870 / 8275 0.0 seconds CPU time Peak list optimization RE = 0.134 for 26 surviving atoms and 453 E-values Highest memory used = 1685 / 4077 0.0 seconds CPU time E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 562.70, minimum = -68.36 highest memory used = 8870 / 8275 0.0 seconds CPU time Molecule 1 scale 0.621 inches = 1.577 cm per Angstrom FE1 34 12 26 35 18 30 9 19 5 6 15 16 14 17 31 7 4 1 33 21 10 23 11 3 8 25 28 FE1 29 13 22 24 34 2 32 27 20 9 16 Atom Peak x y z SOF Height Distances and Angles FE1 0. 0.1199 0.4210 0.0256 1.000 1.26 0 1 2.055 0 2 1.475 111.3 0 9 2.112 164.6 82.1 0 10 2.059 41.6 70.7 152.8 0 11 2.035 43.0 113.1 125.5 69.2 0 13 2.032 67.6 48.0 121.2 37.6 67.9 0 20 2.043 155.6 61.4 38.0 121.3 160.5 109.3 0 22 2.061 121.6 85.4 65.5 109.7 158.5 125.1 38.8 0 23 3.096 58.2 129.0 107.6 91.1 22.6 88.7 145.6 144.9 0 24 2.045 68.8 71.5 110.3 62.9 42.9 35.6 123.8 156.9 58.0 0 25 2.072 109.1 123.0 67.0 127.4 123.8 160.5 65.1 38.8 106.1 163.1 0 27 2.100 139.2 108.0 26.1 177.7 110.0 140.2 58.9 71.9 88.3 115.0 54.9 0 28 2.235 109.8 137.6 59.2 145.3 103.8 170.5 76.9 64.2 82.4 135.0 28.6 0 29 3.060 73.3 38.0 119.3 34.3 84.1 18.1 97.0 107.1 105.8 53.6 143.0 0 32 1.386 123.8 76.7 49.9 121.7 81.8 85.2 78.7 114.3 73.7 61.5 110.8 4 34 3.228 102.2 33.1 93.3 63.1 128.7 63.1 58.2 62.2 151.1 96.5 100.3 1 118. -0.1179 0.3829 0.0775 1.000 1.89 0 FE1 2.055 0 10 1.459 69.4 0 11 1.499 67.8 103.6 0 16 2.030 123.9 60.4 145.0 2 114. 0.1148 0.4201 -0.0703 1.000 1.33 0 FE1 1.475 0 13 1.514 85.6 0 20 1.860 74.5 160.2 0 32 1.776 49.4 91.4 75.7 3 111. 0.2728 0.1610 0.2811 1.000 3.23 0 4 1.417 0 8 1.383 118.5 4 110. 0.1397 0.2214 0.3078 1.000 2.85 0 3 1.417 0 7 1.445 120.6 0 15 1.464 119.2 119.5 5 108. -0.0704 0.4063 0.2892 1.000 1.50 0 6 1.283 0 18 1.277 115.5 0 30 0.963 58.8 59.5 6 105. -0.1121 0.3255 0.2705 1.000 2.28 0 5 1.283 0 7 1.468 113.0 0 19 1.410 129.6 117.3 0 30 1.137 46.4 156.5 84.8 7 101. 0.0398 0.2712 0.2443 1.000 2.58 0 4 1.445 0 6 1.468 120.9 0 23 1.442 117.9 121.2 8 96. 0.3740 0.1200 0.3443 1.000 3.42 0 3 1.383 0 21 1.430 119.0 9 96. 0.3906 0.4438 0.0031 1.000 0.71 0 FE1 2.112 0 20 1.353 68.2 0 27 0.951 76.2 123.3 0 32 1.615 41.0 97.2 81.8 3 16 2.001 151.5 139.7 80.2 120.0 10 96. -0.1358 0.4023 -0.0151 1.000 1.79 0 FE1 2.059 0 1 1.459 69.1 0 13 1.317 70.1 109.9 0 16 1.824 136.3 75.5 148.7 0 29 1.787 105.2 153.2 46.3 117.8 11 95. 0.0152 0.3091 0.0799 1.000 2.37 0 FE1 2.035 0 1 1.499 69.2 0 23 1.448 124.6 129.5 0 24 1.493 68.9 101.5 129.0 12 94. -0.3787 0.4326 0.3158 1.000 1.66 0 18 1.421 0 26 1.350 112.1 0 30 1.671 42.5 71.3 0 34 1.260 127.5 119.9 159.2 13 94. -0.0291 0.3510 -0.0604 1.000 2.13 0 FE1 2.032 0 2 1.514 46.4 0 10 1.317 72.3 95.5 0 24 1.247 72.8 99.1 113.1 0 29 1.294 132.6 96.7 86.4 153.3 14 93. 0.2163 0.1993 0.4571 1.000 2.86 0 15 1.308 0 17 1.858 117.7 0 21 1.346 122.5 91.8 0 31 1.197 112.5 32.9 66.8 0 33 1.800 82.3 53.5 78.0 30.6 15 93. 0.1233 0.2438 0.4001 1.000 2.62 0 4 1.464 0 14 1.308 119.1 16 93. -0.3550 0.4219 0.0296 1.000 1.88 0 1 2.030 0 10 1.824 44.1 2 9 2.001 167.6 146.1 17 91. 0.3752 0.2629 0.5249 1.000 2.04 0 14 1.858 0 31 1.073 37.3 0 33 1.648 61.4 34.8 18 84. -0.1993 0.4580 0.3065 1.000 1.20 0 5 1.277 0 12 1.421 126.3 0 30 1.145 46.5 80.5 19 83. -0.2798 0.2853 0.2660 1.000 2.87 0 6 1.410 0 26 1.393 108.9 0 30 1.730 40.9 68.5 0 35 1.489 113.5 58.7 87.2 20 81. 0.2883 0.5024 -0.0409 1.000 0.35 0 FE1 2.043 0 2 1.860 44.1 0 9 1.353 73.8 95.6 0 22 1.362 71.3 97.0 112.5 0 27 2.036 62.0 96.7 23.0 89.6 21 79. 0.3409 0.1401 0.4338 1.000 3.24 0 8 1.430 0 14 1.346 121.2 0 31 1.406 119.9 51.5 0 33 2.011 93.4 61.1 26.6 22 79. 0.1876 0.5534 0.0130 1.000 0.00 0 FE1 2.061 0 20 1.362 69.9 0 25 1.372 71.0 108.1 23 79. 0.0890 0.2626 0.1540 1.000 2.64 0 FE1 3.096 0 7 1.442 124.3 0 11 1.448 32.8 127.8 24 78. 0.0514 0.2956 -0.0146 1.000 2.49 0 FE1 2.045 0 11 1.493 68.2 0 13 1.247 71.6 111.7 0 32 1.844 41.3 86.1 97.7 25 68. 0.2192 0.5269 0.0970 1.000 0.15 0 FE1 2.072 0 22 1.372 70.2 0 27 1.922 63.3 94.2 0 28 1.074 84.2 138.3 44.2 26 68. -0.4062 0.3469 0.2924 1.000 2.47 0 12 1.350 0 19 1.393 127.0 0 30 1.779 62.8 64.8 0 35 1.415 119.8 64.0 87.6 27 64. 0.3836 0.4354 0.0643 1.000 0.76 0 FE1 2.100 0 9 0.951 77.7 0 20 2.036 59.2 33.7 0 25 1.922 61.8 101.5 68.0 0 28 1.373 77.0 134.6 101.0 33.0 0 32 1.753 40.9 65.7 71.8 102.7 112.9 28 53. 0.2925 0.4761 0.1305 1.000 0.48 0 FE1 2.235 0 25 1.074 67.2 0 27 1.373 66.2 102.8 29 50. -0.1197 0.3745 -0.1279 1.000 2.08 0 FE1 3.060 0 10 1.787 40.5 0 13 1.294 29.3 47.3 30 48. -0.1837 0.3821 0.3048 1.000 1.85 0 5 0.963 0 6 1.137 74.8 0 12 1.671 130.2 144.0 0 18 1.145 74.0 143.4 57.0 0 19 1.730 127.3 54.3 92.4 143.0 0 26 1.779 158.8 100.6 45.9 101.5 46.7 31 47. 0.3628 0.2278 0.4644 1.000 2.41 0 14 1.197 0 17 1.073 109.8 0 21 1.406 61.7 139.4 0 33 0.982 111.0 106.6 113.5 32 46. 0.2528 0.3618 0.0036 1.000 1.63 0 FE1 1.386 0 2 1.776 53.9 0 9 1.615 89.2 90.2 0 24 1.844 77.2 71.2 161.1 0 27 1.753 83.1 111.4 32.5 152.8 33 46. 0.3892 0.2711 0.4182 1.000 2.01 0 14 1.800 0 17 1.648 65.0 0 21 2.011 40.9 78.3 0 31 0.982 38.4 38.6 39.9 34 44. -0.5013 0.4768 0.3504 1.000 1.41 0 12 1.260 35 42. -0.3687 0.2775 0.3520 1.000 3.00 0 19 1.489 0 26 1.415 57.3 Atom Code x y z Height Symmetry transformation FE1 1 -0.6199 0.5790 0.5256 0.55 -0.5000-X 1.0000-Y 0.5000+Z 9 2 -0.6094 0.4438 0.0031 2.04 -1.0000+X 0.0000+Y 0.0000+Z 16 3 0.6450 0.4219 0.0296 0.55 1.0000+X 0.0000+Y 0.0000+Z 34 4 0.0013 0.5232 -0.1496 0.61 -0.5000-X 1.0000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 17:53:55 Total CPU time: 2.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++