+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0951_295 started at 17:13:47 on 15 Dec 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0951_295 in R-3 CELL 0.71073 7.3003 7.3003 17.2157 90.000 90.000 120.000 ZERR 1.00 0.0010 0.0010 0.0034 0.000 0.000 0.000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC O H S K FE UNIT 14 6 2 1 3 V = 794.58 At vol = 39.7 F(000) = 247.0 mu = 1.64 mm-1 Max single Patterson vector = 177.6 cell wt = 500.82 rho = 1.047 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 -4.00 8.00 17.30 4.28 Observed but should be systematically absent 6618 Reflections read, of which 4418 rejected Maximum h, k, l and 2-Theta = 9. 9. 22. 55.02 406 Unique reflections, of which 385 observed R(int) = 0.0312 R(sigma) = 0.0394 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) 1. 2. 7. 11. 16. 17. 12. 21. 18. 36. 40. 66. 98. N(measured) 1. 2. 7. 12. 16. 17. 12. 21. 18. 36. 42. 66. 108. N(theory) 3. 2. 7. 12. 16. 17. 12. 21. 18. 36. 42. 66. 108. 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 = 3379 / 2030 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 136 119 100 85 66 46 39 24 12 8 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.869 0.869 0.995 0.796 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0951_295 in R-3 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 0.400 ns 81 mtpr 40 mnqr 10 TREF np 256. nE 103 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -8 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 55 Reflections and 490. unique TPR for phase annealing 55 Phases refined using 490. unique TPR 55 Reflections and 490. unique TPR for R(alpha) 0.0 seconds CPU time 37 Unique negative quartets found, 37 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 1174 / 3853 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 10 2.238 0.09 -2 4 0 1.978 1.00 0 2 16 1.899 0.24 -4 4 10 1.740 0.36 -2 4 6 1.463 0.77 2 2 6 1.452 0.74 0 6 0 1.673 0.97 -4 4 4 1.337 0.46 -2 6 4 1.392 0.32 2 4 4 1.386 0.30 Expected value of Sigma-1 = 0.832 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 2 10 2.238 180 sigma-1 = 0.088 -2 4 0 1.978 0 sigma-1 = 1.000 -1 1 7 2.016 random phase -2 3 13 1.955 random phase 0 2 1 1.532 random phase 2 3 2 1.633 random phase 0 6 0 1.673 0 sigma-1 = 0.968 3 3 3 1.383 random phase -4 4 4 1.337 random phase -1 6 2 1.357 random phase -4 4 7 1.224 random phase -3 3 12 1.211 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 36 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1323 / 17118 0.0 seconds CPU time STRUCTURE SOLUTION for 04src0951_295 in R-3 Phase annealing cycle: 1 Beta = 0.03984 Ralpha 0.209 0.176 0.477 0.410 0.920 0.186 0.258 0.288 0.157 0.142 0.751 0.155 0.157 0.124 0.154 0.263 0.747 0.177 0.142 0.893 Nqual 0.285 0.023-0.230-0.688-0.639-0.571 0.317-0.314-0.198-0.233 0.367-0.767-0.276 0.680-0.732-0.425 0.338-0.051-0.533-0.393 Mabs 0.766 0.780 0.636 0.656 0.515 0.757 0.731 0.732 0.799 0.828 0.547 0.796 0.789 0.855 0.811 0.748 0.552 0.791 0.823 0.520 Phase annealing cycle: 2 Beta = 0.04427 Ralpha 0.105 0.139 0.242 0.245 0.564 0.096 0.104 0.191 0.100 0.097 0.093 0.104 0.099 0.095 0.105 0.202 0.305 0.104 0.097 0.578 Nqual -0.728-0.948-0.841-0.810-0.723-0.815-0.723-0.063-0.588-0.739 0.002-0.723-0.807-0.209-0.589-0.195 0.000-0.723-0.739-0.567 Mabs 0.916 0.858 0.758 0.746 0.601 0.903 0.910 0.829 0.904 0.916 0.941 0.910 0.907 0.908 0.900 0.816 0.710 0.910 0.916 0.597 Phase annealing cycle: 3 Beta = 0.04918 Ralpha 0.105 0.139 0.131 0.117 0.268 0.098 0.101 0.188 0.096 0.098 0.092 0.099 0.101 0.102 0.099 0.201 0.266 0.101 0.102 0.124 Nqual -0.728-0.948-0.923-0.788-0.806-0.737-0.731-0.023-0.734-0.732-0.459-0.726-0.730-0.727-0.726-0.167-0.830-0.731-0.729-0.559 Mabs 0.916 0.858 0.870 0.880 0.725 0.913 0.920 0.827 0.910 0.907 0.923 0.915 0.906 0.896 0.915 0.815 0.739 0.920 0.917 0.856 Phase annealing cycle: 4 Beta = 0.05465 Ralpha 0.101 0.125 0.139 0.108 0.117 0.098 0.105 0.189 0.101 0.099 0.096 0.097 0.101 0.117 0.099 0.191 0.153 0.104 0.101 0.101 Nqual -0.730-0.866-0.948-0.725-0.832-0.737-0.728-0.147-0.733-0.728-0.492-0.739-0.733-0.832-0.726-0.069-0.942-0.723-0.730-0.730 Mabs 0.906 0.868 0.858 0.897 0.881 0.913 0.916 0.825 0.921 0.915 0.923 0.916 0.921 0.881 0.915 0.827 0.841 0.910 0.906 0.906 Phase annealing cycle: 5 Beta = 0.06072 Ralpha 0.101 0.117 0.125 0.117 0.117 0.101 0.101 0.205 0.104 0.096 0.100 0.101 0.101 0.131 0.097 0.191 0.125 0.099 0.101 0.101 Nqual -0.733-0.832-0.866-0.832-0.832-0.724-0.730-0.293-0.723-0.734-0.653-0.724-0.730-0.923-0.739-0.069-0.866-0.726-0.733-0.733 Mabs 0.921 0.881 0.868 0.881 0.881 0.912 0.906 0.808 0.910 0.910 0.904 0.912 0.906 0.870 0.916 0.827 0.868 0.915 0.921 0.921 Phase annealing cycle: 6 Beta = 0.06747 Ralpha 0.101 0.117 0.117 0.117 0.117 0.096 0.096 0.195 0.096 0.097 0.101 0.101 0.099 0.125 0.101 0.191 0.117 0.101 0.104 0.101 Nqual -0.735-0.832-0.832-0.832-0.832-0.734-0.735-0.048-0.734-0.740-0.613-0.731-0.728-0.866-0.724-0.069-0.832-0.731-0.723-0.735 Mabs 0.912 0.881 0.881 0.881 0.881 0.910 0.911 0.826 0.910 0.916 0.903 0.920 0.915 0.868 0.912 0.827 0.881 0.920 0.910 0.912 Phase annealing cycle: 7 Beta = 0.07497 Ralpha 0.102 0.131 0.131 0.131 0.131 0.101 0.101 0.192 0.101 0.102 0.096 0.105 0.101 0.131 0.099 0.189 0.131 0.105 0.099 0.098 Nqual -0.729-0.923-0.923-0.923-0.923-0.733-0.733-0.318-0.733-0.729-0.492-0.728-0.731-0.923-0.726-0.147-0.923-0.728-0.726-0.737 Mabs 0.917 0.870 0.870 0.870 0.870 0.921 0.921 0.822 0.921 0.917 0.923 0.916 0.920 0.870 0.915 0.825 0.870 0.916 0.915 0.913 Phase annealing cycle: 8 Beta = 0.08330 Ralpha 0.104 0.139 0.125 0.125 0.125 0.105 0.104 0.163 0.101 0.105 0.100 0.101 0.105 0.125 0.099 0.190 0.125 0.105 0.099 0.102 Nqual -0.723-0.948-0.866-0.866-0.866-0.728-0.723-0.366-0.730-0.728-0.653-0.735-0.728-0.866-0.726-0.089-0.866-0.728-0.726-0.729 Mabs 0.910 0.858 0.868 0.868 0.868 0.916 0.910 0.825 0.906 0.916 0.904 0.912 0.916 0.868 0.915 0.822 0.868 0.916 0.915 0.917 Phase annealing cycle: 9 Beta = 0.09255 Ralpha 0.099 0.125 0.117 0.117 0.117 0.105 0.101 0.163 0.099 0.101 0.100 0.102 0.105 0.117 0.101 0.195 0.117 0.104 0.101 0.105 Nqual -0.726-0.866-0.832-0.832-0.832-0.728-0.731-0.366-0.728-0.730-0.653-0.729-0.728-0.832-0.731-0.048-0.832-0.723-0.731-0.728 Mabs 0.915 0.868 0.881 0.881 0.881 0.916 0.920 0.825 0.915 0.906 0.904 0.917 0.916 0.881 0.920 0.826 0.881 0.910 0.920 0.916 Phase annealing cycle: 10 Beta = 0.10283 Ralpha 0.101 0.117 0.117 0.117 0.117 0.105 0.105 0.163 0.101 0.099 0.100 0.104 0.101 0.117 0.104 0.192 0.117 0.101 0.105 0.105 Nqual -0.731-0.832-0.832-0.832-0.832-0.728-0.728-0.366-0.731-0.728-0.653-0.723-0.735-0.832-0.723-0.318-0.832-0.731-0.728-0.728 Mabs 0.920 0.881 0.881 0.881 0.881 0.916 0.916 0.825 0.920 0.915 0.904 0.910 0.912 0.881 0.910 0.822 0.881 0.920 0.916 0.916 Phase refinement cycle: 1 Ralpha 0.104 0.115 0.115 0.115 0.115 0.104 0.104 0.164 0.104 0.100 0.099 0.100 0.102 0.115 0.100 0.164 0.115 0.104 0.104 0.104 Nqual -0.728-0.834-0.834-0.834-0.834-0.728-0.728-0.377-0.728-0.731-0.616-0.731-0.730-0.834-0.731-0.377-0.834-0.728-0.728-0.728 Mabs 0.918 0.878 0.878 0.878 0.878 0.918 0.918 0.825 0.918 0.922 0.900 0.922 0.919 0.878 0.922 0.825 0.878 0.918 0.918 0.918 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 810089. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1953293. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1377857. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 597829. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 891993. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 265661. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1328305. 0.164 -0.377 0.846 0.825 0.492 -+--+ +++++ 350069. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1750345. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 363117. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1815585. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 689317. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1349433. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 455709. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 181393. 0.164 -0.377 0.846 0.825 0.492 -+--+ +++++ 906965. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 340521. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1702605. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 124417. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 622085. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1013273. 0.164 -0.377 0.846 0.825 0.492 -+--+ +++++ 872061. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 166001. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 830005. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 2052873. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1875757. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 990177. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 756581. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1685753. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 40157. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 200785. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 854997. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1466601. 0.164 -0.377 0.846 0.825 0.492 -+--+ +++++ 170201. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1065297. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 1013441. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1035749. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1261365. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 15369. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 1135797. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1484681. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 2017025. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 80681. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 351505. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 70301. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 727901. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1041549. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 289529. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1495753. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1668805. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 478737. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1612985. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 665409. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1874237. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 177441. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1229893. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1848721. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 600553. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1206709. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1878017. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1968253. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 887205. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 719357. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1670001. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 471113. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 92485. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1816769. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 168869. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1262745. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1466081. 0.164 -0.377 0.846 0.825 0.492 -+--+ +++++ 18497. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 2063305. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1938781. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1132077. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1308801. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1182877. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1923045. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1323157. 0.194 -0.318 0.846 0.822 0.594 -+--+ +++++ 686473. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 2029093. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1667133. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 2068701. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 1282997. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 1503317. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 2023909. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 904305. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1330385. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 785089. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 677105. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1268097. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 360469. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 150409. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1636105. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 952465. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1663073. 0.028 -0.903 0.491 1.121 0.030* +++++ +++++ 761253. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1052501. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 993333. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 400249. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 572853. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 875533. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1046009. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 217881. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1764653. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1460981. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1529965. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 625029. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1505009. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1027993. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1903933. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1559293. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1420717. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 99581. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1597213. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1707585. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 96809. 0.182 -0.058 0.647 0.833 0.978 -+--- -++++ 1442965. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1694609. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1785369. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1746025. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 68865. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 1492977. 0.194 -0.318 0.846 0.822 0.594 -+--+ +++++ 1048733. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 2087245. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1721625. 0.104 -0.728 1.000 0.918 0.154 -+--+ ++--- 1615365. 0.115 -0.834 0.846 0.878 0.129 -+--+ +++++ 176649. 0.097 -0.451 0.926 0.918 0.346 -+--+ ++--+ 1160761. 0.028 -0.903 0.491 1.121 0.030 +++++ +++++ 1589949. 0.028 -0.903 0.491 1.121 0.030 +++++ +++++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 3 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 72 0.140 - 0.160 72 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 70 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 18 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 4 0.600 - 9.999 17 256. Phase sets refined - best is code 1663073. with CFOM = 0.0305 0.2 seconds CPU time Tangent expanded to 136 out of 136 E greater than 1.200 Highest memory used = 703 / 1219 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 19 GRID -1.042 -2 -2 1.042 2 2 E-Fourier for 04src0951_295 in R-3 Maximum = 609.34, minimum = -147.79 highest memory used = 8659 / 4447 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height FE1 0.6667 0.3333 0.0253 0.3333 609.3 FE2 0.8333 0.1667 0.1667 0.5000 528.9 S3 0.0000 0.0000 0.0000 0.1667 279.7 S4 0.1239 0.8773 0.1344 1.0000 247.5 Peak list optimization RE = 0.232 for 6 surviving atoms and 136 E-values Highest memory used = 1474 / 1224 0.0 seconds CPU time E-Fourier for 04src0951_295 in R-3 Maximum = 629.22, minimum = -210.14 highest memory used = 8691 / 4447 0.0 seconds CPU time Peak list optimization RE = 0.253 for 8 surviving atoms and 136 E-values Highest memory used = 1506 / 1224 0.0 seconds CPU time E-Fourier for 04src0951_295 in R-3 Maximum = 639.47, minimum = -233.40 highest memory used = 8691 / 4447 0.0 seconds CPU time Molecule 1 scale 0.733 inches = 1.862 cm per Angstrom FE1 7 1 S4 2 6 5 FE1 8 3 4 4 FE2 3 2 8 S3 6 2 7 4 S4 S4 S4 S4 1 8 FE2 3 FE2 6 FE2 6 3 8 5 FE1 S4 S4 S4 S4 4 7 S3 6 S3 23 2 3 4 FE2 7 4 7 8 8 FE1 5 5 6 2 6 S4 7 8 1 7 S4 S4 5 6 8 7 8 6 S4 Atom Peak x y z SOF Height Distances and Angles FE1 0. 0.6667 0.3333 0.0253 0.333 3.22 0 FE2 3.220 0 1 1.393 139.1 0 2 1.454 27.8 111.3 0 3 2.643 41.2 132.7 54.1 0 4 1.765 89.0 131.1 116.4 73.5 0 5 1.885 128.6 65.3 126.3 87.7 78.4 0 6 2.813 32.3 120.8 33.1 23.0 95.4 99.0 0 7 2.612 51.2 95.7 35.0 44.5 117.7 91.5 25.3 4 FE2 3.220 69.1 139.1 91.8 41.1 33.6 73.8 63.9 84.3 6 FE2 3.220 69.1 139.1 91.6 88.2 50.1 127.1 97.2 120.1 69.1 13 S4 3.371 34.7 152.5 57.3 64.5 69.8 142.2 65.3 85.9 68.4 34.8 17 S4 3.371 34.8 152.5 57.6 19.8 61.2 99.6 35.5 60.4 34.7 68.4 47.2 21 S4 3.371 68.4 152.5 96.2 64.5 22.7 98.9 82.6 107.6 34.8 34.7 47.2 26 2 1.454 91.6 111.3 107.5 53.7 44.3 46.0 74.7 85.8 27.8 91.8 96.2 27 2 1.454 91.8 111.3 107.5 116.0 63.4 123.9 122.9 141.7 91.6 27.8 57.6 31 3 2.643 88.2 132.7 116.0 79.1 9.8 86.5 99.7 123.6 41.2 41.1 64.5 33 3 2.643 41.1 132.7 53.7 79.1 86.1 162.0 73.2 87.6 88.2 41.2 19.8 36 4 1.765 50.1 131.1 63.4 86.1 81.4 159.8 82.3 97.4 89.0 33.6 22.7 38 4 1.765 33.6 131.1 44.3 9.8 81.4 95.0 14.0 37.9 50.1 89.0 61.2 41 5 1.885 127.1 65.3 123.9 162.0 95.0 103.8 156.5 146.3 128.6 73.8 98.9 42 5 1.885 73.8 65.3 46.0 86.5 159.8 103.8 64.4 42.8 127.1 128.6 99.6 44 6 3.228 120.9 44.3 102.9 91.4 112.6 34.8 89.4 70.5 99.2 161.8 154.6 46 6 2.813 97.2 120.8 122.9 73.2 14.0 64.4 96.2 114.7 32.3 63.9 82.6 47 6 3.228 161.8 44.3 147.3 155.9 93.7 69.5 163.6 139.7 120.9 99.2 130.9 FE2 0. 0.8333 0.1667 0.1667 0.500 3.36 0 FE1 3.220 0 S4 1.970 103.1 0 2 2.048 19.3 89.2 0 3 2.133 54.7 74.5 61.6 0 6 1.723 60.7 48.3 55.6 30.9 3 FE1 3.220 180.0 76.9 160.7 125.3 119.3 4 FE2 3.650 55.5 103.9 71.5 31.0 61.7 124.5 5 FE2 3.650 124.5 76.1 108.5 149.0 118.3 55.5 180.0 6 FE2 3.650 55.5 157.6 71.4 86.1 109.7 124.5 60.0 120.0 8 S3 3.560 77.2 51.3 57.9 94.2 65.2 102.8 120.8 59.2 120.8 10 S3 3.560 102.8 128.7 122.1 85.8 114.8 77.2 59.2 120.8 59.2 180.0 13 S4 1.969 76.9 180.0 90.8 105.5 131.7 103.1 76.1 103.9 22.4 128.7 51.3 14 S4 1.977 103.2 86.3 89.1 144.6 116.5 76.8 157.7 22.3 104.0 51.3 128.7 17 S4 1.977 76.8 93.7 90.9 35.4 63.5 103.2 22.3 157.7 76.0 128.7 51.3 18 S4 3.708 122.3 44.9 103.0 118.8 89.5 57.7 148.8 31.2 149.0 45.1 134.9 21 S4 3.708 57.7 135.1 77.0 61.2 90.5 122.3 31.2 148.8 31.0 134.9 45.1 25 2 2.048 160.7 90.8 180.0 118.4 124.4 19.3 108.5 71.5 108.6 122.1 57.9 30 3 2.133 125.3 105.5 118.4 180.0 149.1 54.7 149.0 31.0 93.9 85.8 94.2 33 3 2.127 54.7 144.5 61.4 104.4 115.1 125.3 86.2 93.8 31.1 94.1 85.9 34 3 2.127 125.3 35.5 118.6 75.6 64.9 54.7 93.8 86.2 148.9 85.9 94.1 36 4 2.487 33.0 132.1 43.0 83.1 93.7 147.0 70.0 110.0 31.4 89.8 90.2 38 4 2.003 29.2 83.8 35.8 26.4 36.0 150.8 40.3 139.7 73.9 81.0 99.0 39 4 2.003 150.8 96.2 144.1 153.6 144.0 29.2 139.7 40.3 106.1 99.0 81.0 42 5 3.246 33.9 78.2 14.6 68.1 53.7 146.1 83.6 96.3 84.3 43.3 136.7 S4 0. 1.1227 0.2466 0.1344 1.000 2.01 0 FE2 1.970 0 6 1.527 57.4 0 7 2.035 80.2 36.0 0 8 2.045 86.9 83.9 114.0 3 FE1 3.371 68.4 119.4 148.6 67.4 5 FE2 3.708 72.9 123.1 115.6 121.3 53.8 7 FE2 1.977 135.3 164.1 141.4 87.2 68.4 72.8 8 S3 2.791 95.3 92.6 61.1 174.1 118.5 64.6 95.1 18 S4 2.700 104.0 147.8 122.2 123.7 66.4 31.2 46.7 61.1 22 S4 2.878 138.5 121.8 125.0 53.9 82.5 113.3 43.1 125.1 89.8 24 1 2.982 111.0 54.4 49.9 77.2 144.6 161.6 110.7 96.9 140.3 76.4 28 2 2.826 159.1 126.7 94.9 113.4 113.7 91.5 46.5 65.0 61.4 60.2 79.7 29 2 2.868 93.4 137.6 173.1 62.6 25.3 64.3 45.6 122.6 61.7 58.8 131.6 32 3 2.488 154.0 108.9 100.7 68.8 108.2 127.4 55.5 108.1 97.4 25.8 55.9 34 3 1.259 79.1 96.9 131.5 22.1 45.3 99.2 79.1 163.8 105.3 59.5 99.3 35 4 3.133 167.1 113.2 96.4 83.1 114.6 119.5 52.5 93.9 88.4 35.9 58.8 37 4 1.871 80.7 119.0 154.9 48.8 21.3 73.4 62.6 137.0 78.3 63.8 124.7 40 5 2.177 112.4 62.3 32.2 114.5 177.8 124.3 110.3 59.6 111.5 97.7 37.3 49 6 3.150 133.0 155.2 119.2 116.4 83.2 60.2 29.3 65.8 29.0 67.8 113.7 51 6 1.958 109.8 118.8 142.5 35.4 56.5 101.7 51.9 146.9 91.3 29.7 94.0 58 7 3.080 100.2 117.1 146.5 33.6 47.5 96.0 56.4 150.3 90.5 39.8 100.9 63 8 2.352 79.3 27.4 47.2 66.8 124.4 150.1 136.8 108.1 168.7 94.7 32.6 66 8 2.339 137.1 85.4 80.4 67.1 124.4 149.8 79.1 107.9 118.7 44.7 32.6 1 238. 0.6667 0.3333 -0.0557 0.333 2.61 0 FE1 1.393 0 5 1.817 70.5 41 5 1.817 70.5 109.5 42 5 1.817 70.5 109.5 109.5 59 8 1.616 123.7 165.7 77.0 79.1 62 8 1.616 123.7 79.1 165.7 77.0 92.2 64 8 1.616 123.7 77.0 79.1 165.7 92.2 92.2 2 218. 0.7732 0.2256 0.0560 1.000 2.85 0 FE1 1.454 0 FE2 2.048 132.9 0 6 1.782 120.4 52.9 0 7 1.647 114.6 87.8 40.8 36 4 1.713 67.2 82.3 126.1 166.6 38 4 1.247 81.2 70.1 41.3 67.0 100.9 42 5 1.365 83.9 143.2 112.3 71.5 121.6 124.1 3 64. 0.9741 0.4875 0.1293 1.000 2.95 0 FE1 2.643 0 FE2 2.133 84.1 0 6 1.100 87.2 53.5 4 FE2 2.127 84.2 117.9 168.6 17 S4 1.259 114.9 65.5 112.1 65.4 38 4 0.952 18.4 69.2 69.8 100.7 114.9 63 8 0.998 115.5 120.3 70.9 119.7 129.6 112.8 4 54. 0.6050 0.4766 0.0927 1.000 4.21 0 FE1 1.765 4 FE2 2.003 117.3 21 S4 1.871 136.0 61.3 26 2 1.247 54.5 74.1 132.8 27 2 1.713 49.4 147.7 105.8 103.7 31 3 0.952 151.8 84.5 37.6 153.7 102.5 46 6 1.180 144.8 59.0 76.1 94.4 151.2 61.0 54 7 1.632 100.5 89.8 123.0 68.3 119.9 97.2 47.4 65 8 1.625 141.6 99.2 71.2 134.1 104.1 34.5 48.4 66.4 5 43. 0.7974 0.6042 -0.0205 1.000 2.73 0 FE1 1.885 0 1 1.817 44.2 12 S4 2.177 140.3 96.2 26 2 1.365 50.1 94.2 169.2 52 7 1.178 109.6 97.2 67.2 108.7 54 7 1.775 91.0 118.1 115.2 61.6 143.3 6 42. 1.0142 0.3691 0.1088 1.000 2.45 0 FE1 2.813 0 FE2 1.723 87.0 0 S4 1.527 143.3 74.3 0 2 1.782 26.5 71.5 116.9 0 3 1.100 69.8 95.6 142.0 93.0 0 7 1.203 68.0 122.7 95.7 63.5 119.5 17 S4 1.958 88.0 64.6 110.8 100.0 36.6 153.4 38 4 1.180 21.2 85.1 156.8 44.3 49.2 86.4 68.1 63 8 1.219 97.2 140.5 117.5 122.8 50.7 94.8 76.2 85.2 7 41. 1.0301 0.3485 0.0403 1.000 1.83 0 FE1 2.612 0 S4 2.035 125.4 0 2 1.647 30.4 99.6 0 6 1.203 86.7 48.3 75.6 38 4 1.632 41.6 92.0 44.7 46.2 40 5 1.178 153.9 80.6 165.2 113.8 149.9 42 5 1.775 46.2 128.6 46.8 122.4 85.2 122.1 63 8 1.782 91.5 75.8 101.1 43.0 56.6 93.3 137.4 8 41. 1.2257 0.4539 0.2256 1.000 2.58 0 S4 2.045 23 1 1.616 163.5 34 3 0.998 28.3 168.1 37 4 1.625 60.0 135.8 32.7 51 6 1.219 68.4 117.6 58.5 46.4 58 7 1.782 107.0 84.4 86.6 57.0 42.3 Atom Code x y z Height Symmetry transformation FE1 1 1.3333 0.6667 0.3586 3.46 0.6667+X 0.3333+Y 0.3333+Z FE1 2 1.3333 0.6667 -0.0253 0.53 2.0000-X 1.0000-Y 0.0000-Z FE1 3 1.0000 0.0000 0.3081 3.49 1.6667-X 0.3333-Y 0.3333-Z FE2 4 0.8333 0.6667 0.1667 4.10 1.0000-Y 0.0000+X-Y 0.0000+Z FE2 5 0.8333 -0.3333 0.1667 2.62 0.6667+Y 0.3333-X+Y 0.3333-Z FE2 6 0.3333 0.1667 0.1667 5.46 1.0000-X+Y 1.0000-X 0.0000+Z FE2 7 1.3333 0.1667 0.1667 1.26 2.0000-X+Y 1.0000-X 0.0000+Z S3 8 1.0000 0.0000 0.0000 1.14 1.0000+X 0.0000+Y 0.0000+Z S3 9 1.0000 1.0000 0.0000 2.62 1.0000+X 1.0000+Y 0.0000+Z S3 10 0.6667 0.3333 0.3333 5.58 0.6667+X 0.3333+Y 0.3333+Z S4 11 0.1227 0.2466 0.1344 6.21 -1.0000+X 0.0000+Y 0.0000+Z S4 12 0.8773 0.7534 -0.1344 1.74 2.0000-X 1.0000-Y 0.0000-Z S4 13 0.5439 0.0867 0.1989 4.70 1.6667-X 0.3333-Y 0.3333-Z S4 14 0.7534 -0.1239 0.1344 3.02 1.0000-Y -1.0000+X-Y 0.0000+Z S4 15 0.7534 0.8761 0.1344 4.50 1.0000-Y 0.0000+X-Y 0.0000+Z S4 16 0.2466 0.1239 -0.1344 3.46 0.0000+Y 1.0000-X+Y 0.0000-Z S4 17 0.9133 0.4572 0.1989 3.70 0.6667+Y 1.3333-X+Y 0.3333-Z S4 18 1.1239 -0.1227 0.1344 1.46 2.0000-X+Y 1.0000-X 0.0000+Z S4 19 1.1239 0.8773 0.1344 2.94 2.0000-X+Y 2.0000-X 0.0000+Z S4 20 0.8761 0.1227 -0.1344 0.81 0.0000+X-Y -1.0000+X 0.0000-Z S4 21 0.5428 0.4561 0.1989 5.25 -0.3333+X-Y -0.6667+X 0.3333-Z S4 22 1.5428 0.4561 0.1989 1.05 0.6667+X-Y -0.6667+X 0.3333-Z 1 23 1.3333 0.6667 0.2777 2.84 0.6667+X 0.3333+Y 0.3333+Z 1 24 1.3333 0.6667 0.0557 1.15 2.0000-X 1.0000-Y 0.0000-Z 2 25 0.8934 0.1077 0.2773 3.86 1.6667-X 0.3333-Y 0.3333-Z 2 26 0.7744 0.5476 0.0560 3.32 1.0000-Y 0.0000+X-Y 0.0000+Z 2 27 0.4524 0.2268 0.0560 4.20 1.0000-X+Y 1.0000-X 0.0000+Z 2 28 1.4524 0.2268 0.0560 0.00 2.0000-X+Y 1.0000-X 0.0000+Z 2 29 1.2143 0.1066 0.2773 2.51 0.6667+X-Y -0.6667+X 0.3333-Z 3 30 0.6926 -0.1542 0.2041 3.76 1.6667-X 0.3333-Y 0.3333-Z 3 31 0.5125 0.4866 0.1293 4.89 1.0000-Y 0.0000+X-Y 0.0000+Z 3 32 1.5125 0.4866 0.1293 0.69 2.0000-Y 0.0000+X-Y 0.0000+Z 3 33 0.5134 0.0259 0.1293 4.21 1.0000-X+Y 1.0000-X 0.0000+Z 3 34 1.1532 0.3074 0.2041 2.51 0.6667+X-Y -0.6667+X 0.3333-Z 4 35 1.6050 0.4766 0.0927 0.01 1.0000+X 0.0000+Y 0.0000+Z 4 36 0.5234 0.1284 0.0927 4.04 1.0000-Y 0.0000+X-Y 0.0000+Z 4 37 1.1432 0.2049 0.2406 2.68 0.6667+Y 0.3333-X+Y 0.3333-Z 4 38 0.8716 0.3950 0.0927 2.97 1.0000-X+Y 1.0000-X 0.0000+Z 4 39 0.7951 -0.0617 0.2406 3.74 0.6667+X-Y -0.6667+X 0.3333-Z 5 40 1.2026 0.3958 0.0205 1.03 2.0000-X 1.0000-Y 0.0000-Z 5 41 0.3958 0.1932 -0.0205 3.81 1.0000-Y 0.0000+X-Y 0.0000+Z 5 42 0.8068 0.2026 -0.0205 2.09 1.0000-X+Y 1.0000-X 0.0000+Z 5 43 0.8599 0.1307 0.3538 4.62 0.6667+X-Y -0.6667+X 0.3333-Z 6 44 0.9858 0.6309 -0.1088 1.30 2.0000-X 1.0000-Y 0.0000-Z 6 45 0.6525 -0.0358 0.2245 4.26 1.6667-X 0.3333-Y 0.3333-Z 6 46 0.6309 0.6450 0.1088 4.47 1.0000-Y 0.0000+X-Y 0.0000+Z 6 47 0.3691 0.3550 -0.1088 3.48 0.0000+Y 1.0000-X+Y 0.0000-Z 6 48 0.3550 -0.0142 0.1088 4.66 1.0000-X+Y 1.0000-X 0.0000+Z 6 49 1.3550 -0.0142 0.1088 0.46 2.0000-X+Y 1.0000-X 0.0000+Z 6 50 0.6450 0.0142 -0.1088 1.82 0.0000+X-Y -1.0000+X 0.0000-Z 6 51 1.3117 0.3475 0.2245 2.06 0.6667+X-Y -0.6667+X 0.3333-Z 7 52 0.9699 0.6515 -0.0403 1.92 2.0000-X 1.0000-Y 0.0000-Z 7 53 0.6366 -0.0152 0.2930 4.88 1.6667-X 0.3333-Y 0.3333-Z 7 54 0.6515 0.6816 0.0403 3.92 1.0000-Y 0.0000+X-Y 0.0000+Z 7 55 0.3485 0.3184 -0.0403 4.04 0.0000+Y 1.0000-X+Y 0.0000-Z 7 56 0.3184 -0.0301 0.0403 4.26 1.0000-X+Y 1.0000-X 0.0000+Z 7 57 0.6816 0.0301 -0.0403 2.21 0.0000+X-Y -1.0000+X 0.0000-Z 7 58 1.3482 0.3634 0.2930 2.45 0.6667+X-Y -0.6667+X 0.3333-Z 8 59 0.5590 0.1206 -0.1077 2.35 -0.6667+X -0.3333+Y -0.3333+Z 8 60 0.4410 -0.1206 0.1077 4.13 1.6667-X 0.3333-Y 0.3333-Z 8 61 0.5461 -0.2282 0.2256 4.43 1.0000-Y -1.0000+X-Y 0.0000+Z 8 62 0.8794 0.4385 -0.1077 1.47 1.3333-Y -0.3333+X-Y -0.3333+Z 8 63 1.1206 0.5615 0.1077 2.28 0.6667+Y 1.3333-X+Y 0.3333-Z 8 64 0.5615 0.4410 -0.1077 2.81 1.3333-X+Y 1.6667-X -0.3333+Z 8 65 0.4385 0.5590 0.1077 5.15 -0.3333+X-Y -0.6667+X 0.3333-Z 8 66 1.4385 0.5590 0.1077 0.94 0.6667+X-Y -0.6667+X 0.3333-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles S3 0. 0.0000 0.0000 0.0000 0.167 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0951_295 finished at 17:13:48 Total CPU time: 0.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++