+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s93 started at 15:22:11 on 17 May 2002 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL S93 in Pbca CELL 0.71073 12.1886 9.5923 31.3227 90.000 90.000 90.000 ZERR 8.00 0.0002 0.0001 0.0005 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N FE I UNIT 136 216 16 8 8 V = 3662.15 At vol = 21.8 F(000) = 1776.0 mu = 2.51 mm-1 Max single Patterson vector = 83.1 cell wt = 3537.25 rho = 1.604 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 7.00 -6.00 0.00 17.58 2.93 Observed but should be systematically absent 10.00 0.00 5.00 5.76 1.44 Observed but should be systematically absent -6.00 0.00 7.00 7.15 1.43 Observed but should be systematically absent -6.00 0.00 1.00 10.16 1.45 Observed but should be systematically absent -2.00 0.00 7.00 7.22 1.44 Observed but should be systematically absent -6.00 0.00 -1.00 7.32 1.46 Observed but should be systematically absent 0.00 -1.00 -6.00 8.71 1.45 Observed but should be systematically absent -11.00 1.00 0.00 20.30 2.90 Observed but should be systematically absent 0.00 3.00 -7.00 14.30 1.43 Observed but should be systematically absent 0.00 3.00 -13.00 8.62 1.44 Observed but should be systematically absent 0.00 -3.00 -15.00 5.76 1.44 Observed but should be systematically absent 0.00 -5.00 -13.00 5.77 1.44 Observed but should be systematically absent 0.00 5.00 -15.00 7.19 1.44 Observed but should be systematically absent 0.00 5.00 -16.00 7.20 1.44 Observed but should be systematically absent -1.00 7.00 0.00 8.61 1.44 Observed but should be systematically absent 16759 Reflections read, of which 1088 rejected Maximum h, k, l and 2-Theta = 15. 12. 40. 54.99 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 1 2 638.02 5.71 36.25 4110 Unique reflections, of which 3434 observed R(int) = 0.0431 R(sigma) = 0.0377 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) 9. 34. 70. 115. 141. 184. 118. 163. 212. 314. 413. 594. 797. N(measured) 9. 34. 70. 117. 143. 185. 121. 168. 223. 336. 464. 716. 1094. N(theory) 13. 34. 72. 120. 147. 188. 123. 173. 230. 348. 468. 718. 1103. 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 = 8683 / 20550 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1074 937 811 696 608 519 444 369 321 264 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.906 0.964 0.992 1.054 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR S93 in Pbca 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 0.400 ns 139 mtpr 40 mnqr 10 TREF np 256. nE 219 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -37 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 139 Reflections and 2445. unique TPR for phase annealing 219 Phases refined using 8252. unique TPR 360 Reflections and 16597. unique TPR for R(alpha) 0.1 seconds CPU time 180 Unique negative quartets found, 180 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 6171 / 19278 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 0 0 2.443 0.00 6 0 26 2.897 0.48 6 4 6 2.908 0.97 6 0 8 2.329 1.00 6 4 20 3.253 0.45 0 4 6 2.069 0.00 6 0 18 2.235 0.00 0 4 20 2.439 0.68 6 4 12 2.651 0.37 6 4 14 2.658 0.36 12 0 0 1.891 1.00 0 4 24 1.869 0.10 6 8 6 2.389 0.42 0 0 8 1.623 0.00 0 4 12 1.740 0.21 0 4 14 1.807 1.00 6 0 6 1.585 0.00 6 4 2 1.812 0.53 2 0 8 1.563 0.07 0 2 0 1.559 0.00 Expected value of Sigma-1 = 0.993 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 2.443 180 sigma-1 = 0.000 6 4 6 2.908 0 sigma-1 = 0.966 6 0 8 2.329 0 sigma-1 = 1.000 0 4 6 2.069 180 sigma-1 = 0.000 6 0 18 2.235 180 sigma-1 = 0.000 6 2 1 2.392 random phase 3 2 17 2.265 random phase 8 1 6 2.044 random phase 12 0 0 1.891 0 sigma-1 = 1.000 6 2 11 2.127 random phase 3 4 14 2.100 random phase 4 5 8 2.238 random phase 3 4 9 2.144 random phase 1 1 14 2.033 random phase 3 2 11 1.826 random phase 2 3 18 2.300 random phase 0 4 24 1.869 180 sigma-1 = 0.101 1 7 1 2.125 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 9 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4657 / 67300 0.0 seconds CPU time STRUCTURE SOLUTION for S93 in Pbca Phase annealing cycle: 1 Beta = 0.02305 Ralpha 0.073 0.022 0.072 0.564 0.014 0.015 0.022 0.023 0.016 0.545 0.017 0.014 0.023 0.018 0.014 0.024 0.011 0.073 0.078 0.064 Nqual 0.507-0.800 0.717-0.084-0.658-0.400-0.284-0.354-0.481 0.579-0.396-0.314-0.452-0.552-0.589-0.821-0.724 0.213 0.914 0.692 Mabs 0.894 1.093 0.919 0.602 1.035 1.067 1.004 1.008 1.045 0.607 1.044 1.101 1.010 1.027 1.082 1.024 1.068 0.917 0.922 0.939 Phase annealing cycle: 2 Beta = 0.02561 Ralpha 0.058 0.023 0.059 0.390 0.023 0.023 0.023 0.023 0.023 0.349 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.061 0.067 0.061 Nqual 0.967-1.000 0.966-0.978-1.000-1.000-1.000-1.000-1.000 0.490-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.970 0.969 0.970 Mabs 0.995 1.179 0.995 0.673 1.179 1.179 1.179 1.179 1.179 0.689 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.994 0.986 0.994 Phase annealing cycle: 3 Beta = 0.02846 Ralpha 0.059 0.023 0.059 0.369 0.023 0.023 0.023 0.023 0.023 0.334 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.059 0.060 0.060 Nqual 0.968-1.000 0.968-0.919-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.966 0.968 0.968 Mabs 0.994 1.179 0.994 0.686 1.179 1.179 1.179 1.179 1.179 0.703 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.992 0.995 Phase annealing cycle: 4 Beta = 0.03162 Ralpha 0.060 0.023 0.059 0.371 0.023 0.023 0.023 0.023 0.023 0.336 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.059 0.059 0.059 Nqual 0.968-1.000 0.966 0.129-1.000-1.000-1.000-1.000-1.000 0.253-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.998 0.998 0.998 Mabs 0.995 1.179 0.995 0.690 1.179 1.179 1.179 1.179 1.179 0.702 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.995 0.995 Phase annealing cycle: 5 Beta = 0.03513 Ralpha 0.059 0.023 0.059 0.376 0.023 0.023 0.023 0.023 0.023 0.334 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.061 0.061 0.059 Nqual 0.998-1.000 0.968 0.108-1.000-1.000-1.000-1.000-1.000 0.367-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.970 0.970 0.972 Mabs 0.995 1.179 0.994 0.688 1.179 1.179 1.179 1.179 1.179 0.703 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.994 0.994 0.995 Phase annealing cycle: 6 Beta = 0.03904 Ralpha 0.061 0.023 0.059 0.358 0.023 0.023 0.023 0.023 0.023 0.332 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.059 0.059 0.059 Nqual 0.970-1.000 0.998-0.921-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.998 0.998 0.968 Mabs 0.994 1.179 0.995 0.697 1.179 1.179 1.179 1.179 1.179 0.704 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.995 0.995 Phase annealing cycle: 7 Beta = 0.04338 Ralpha 0.059 0.023 0.061 0.363 0.023 0.023 0.023 0.023 0.023 0.332 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.061 0.061 0.059 Nqual 0.998-1.000 0.970 0.126-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.970 0.970 0.998 Mabs 0.995 1.179 0.994 0.694 1.179 1.179 1.179 1.179 1.179 0.704 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.994 0.994 0.995 Phase annealing cycle: 8 Beta = 0.04820 Ralpha 0.061 0.023 0.060 0.362 0.023 0.023 0.023 0.023 0.023 0.332 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.060 0.060 0.061 Nqual 0.970-1.000 0.968 0.110-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.968 0.968 0.970 Mabs 0.994 1.179 0.995 0.695 1.179 1.179 1.179 1.179 1.179 0.704 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.995 0.994 Phase annealing cycle: 9 Beta = 0.05355 Ralpha 0.060 0.023 0.060 0.358 0.023 0.023 0.023 0.023 0.023 0.332 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.060 0.060 0.060 Nqual 0.968-1.000 0.968 0.119-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.968 0.968 0.968 Mabs 0.995 1.179 0.995 0.699 1.179 1.179 1.179 1.179 1.179 0.704 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.995 0.995 Phase annealing cycle: 10 Beta = 0.05950 Ralpha 0.060 0.023 0.060 0.359 0.023 0.023 0.023 0.023 0.023 0.332 0.023 0.023 0.023 0.023 0.023 0.023 0.023 0.060 0.060 0.060 Nqual 0.968-1.000 0.968 0.121-1.000-1.000-1.000-1.000-1.000 0.341-1.000-1.000-1.000-1.000-1.000-1.000-1.000 0.968 0.968 0.968 Mabs 0.995 1.179 0.995 0.699 1.179 1.179 1.179 1.179 1.179 0.704 1.179 1.179 1.179 1.179 1.179 1.179 1.179 0.995 0.995 0.995 Phase refinement cycle: 1 Ralpha 0.611 0.125 0.611 1.670 0.125 0.125 0.125 0.125 0.125 1.618 0.125 0.125 0.125 0.125 0.125 0.125 0.125 0.611 0.611 0.611 Nqual 0.797-0.983 0.797 0.314-0.983-0.983-0.983-0.983-0.983-0.095-0.983-0.983-0.983-0.983-0.983-0.983-0.983 0.797 0.797 0.797 Mabs 0.573 0.763 0.573 0.420 0.763 0.763 0.763 0.763 0.763 0.428 0.763 0.763 0.763 0.763 0.763 0.763 0.763 0.573 0.573 0.573 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.162 0.694 0.880 0.839 2.864 -+-++ +---+ +++-+ --+-- 810089. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1953293. 0.162 0.694 0.880 0.839 2.864 -+-++ +---+ +++-+ --+-- 1377857. 0.474 0.269 0.679 0.642 1.960 --+-+ -+-++ ++-+- ---+- 597829. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 891993. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 265661. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1328305. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 350069. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1750345. 0.438 -0.260 0.696 0.652 0.914 -++-- --+-+ +-+++ -+-+- 363117. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1815585. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 689317. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1349433. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 455709. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 181393. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 906965. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 340521. 0.162 0.694 0.880 0.839 2.864 -+-++ +---+ +++-+ --+-- 1702605. 0.162 0.694 0.880 0.839 2.864 -+-++ +---+ +++-+ --+-- 124417. 0.162 0.694 0.880 0.839 2.864 -+-++ +---+ +++-+ --+-- 622085. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1013273. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 872061. 0.438 -0.260 0.696 0.652 0.914 -++-- --+-+ +-+++ -+-+- 166001. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 830005. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2052873. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1875757. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 990177. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 756581. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1685753. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 40157. 0.438 -0.260 0.696 0.652 0.914 -++-- --+-+ +-+++ -+-+- 200785. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1041549. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 872901. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 76845. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 15369. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1921125. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1035749. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1219837. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1484681. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1642629. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1465441. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 303605. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1132181. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1890781. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 60721. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 984441. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 851005. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 665409. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1612985. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1878017. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 333761. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1121869. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 946769. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1387197. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 866769. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1229893. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 807597. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 600553. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1955161. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 644529. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 664841. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1940961. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1482665. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1904137. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 695237. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1305297. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1927917. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 844345. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1923045. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1621645. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1412773. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1182877. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 111345. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1323157. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2060581. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 235029. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 685525. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1804545. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1705801. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1330385. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1223541. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1667133. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 173189. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1954897. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1018433. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1415309. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1931341. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1482997. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1228397. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 761061. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2073941. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 991073. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 123529. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 49349. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1981097. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1035741. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 875533. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1903933. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 404793. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2023965. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 872941. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1252721. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 267477. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1620313. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 767113. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 625029. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 916805. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 745257. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 568129. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 852005. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 937449. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 368629. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1633261. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 69841. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1353721. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 812129. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1787709. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2072749. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1525341. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1572253. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 985637. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1803557. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1231117. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1143929. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 96809. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1109605. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 674961. 0.035 -0.993 0.997 1.225 0.035* -+++- --++- +---- +---- 1340501. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 411049. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2055245. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1887617. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1053081. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1071101. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1161201. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1611701. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1767049. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 446637. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 226909. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1134545. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1478421. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1100649. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 253249. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1266245. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 198845. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 994225. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 776821. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1786953. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 546157. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 633633. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1071013. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1160761. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1609501. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1756049. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1971305. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 997577. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1784977. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1870753. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1106961. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 394261. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1668925. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 793581. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 800557. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 757645. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1935441. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 66757. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 584233. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 416933. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1691073. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1835121. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1403117. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 510457. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 694069. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1779813. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1576281. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1336625. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2057173. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1214705. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 917713. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1692945. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 421569. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1902925. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 830865. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 178949. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 540025. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 178513. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 939945. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1632849. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1702953. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1089561. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 682381. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2086497. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 93949. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2069857. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 52613. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 126157. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1094277. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 459065. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 469745. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2091693. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1676117. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1200429. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 176321. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 420773. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1338809. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1917837. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 724641. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 34965. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1174333. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1768433. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1157341. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 366469. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1788025. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2052077. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2030973. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 33565. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 100717. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 808673. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1716365. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1018649. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 898941. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1431573. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 966085. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 300401. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 104893. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 363025. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1920501. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 525173. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 866409. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1255677. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1213897. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 841765. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1346373. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 159193. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1924701. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1475609. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 928437. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1863409. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 293445. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 343989. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 745625. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 472257. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1772173. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1094177. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 560201. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1661665. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 945365. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1980181. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 1731257. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- 2040541. 0.035 -0.993 0.997 1.225 0.035 -+++- --++- +---- +---- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 241 0.040 - 0.060 0 0.060 - 0.080 0 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 2 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 13 256. Phase sets refined - best is code 674961. with CFOM = 0.0346 0.8 seconds CPU time Tangent expanded to 1074 out of 1074 E greater than 1.200 Highest memory used = 4451 / 11443 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 2 13 GRID -2.500 24 -2 2.500 1 2 E-Fourier for S93 in Pbca Maximum = 504.17, minimum = -79.41 highest memory used = 8887 / 21601 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height I1 0.5865 0.1384 0.3291 1.0000 504.2 FE2 0.9176 0.2177 0.4415 1.0000 264.7 FE3 0.2375 0.1439 0.3296 1.0000 98.5 Peak list optimization RE = 0.278 for 21 surviving atoms and 1074 E-values Highest memory used = 1702 / 9666 0.1 seconds CPU time E-Fourier for S93 in Pbca Maximum = 495.76, minimum = -96.68 highest memory used = 8911 / 21601 0.1 seconds CPU time Peak list optimization RE = 0.272 for 29 surviving atoms and 1074 E-values Highest memory used = 1726 / 9666 0.1 seconds CPU time E-Fourier for S93 in Pbca Maximum = 502.26, minimum = -97.56 highest memory used = 8911 / 21601 0.1 seconds CPU time Molecule 1 scale 0.636 inches = 1.615 cm per Angstrom 35 34 28 36 I1 33 2 FE3 31 32 15 37 28 22 24 6 14 FE3 23 5 12 17 21 26 FE2 4 20 10 8 2 33 I1 28 18 19 3 13 FE3 11 7 16 30 29 25 9 2 15 1 23 27 FE3 Atom Peak x y z SOF Height Distances and Angles I1 0. 0.5865 0.1384 0.3291 1.000 2.59 0 31 2.591 0 32 2.894 29.2 0 34 2.106 82.8 103.2 0 35 1.931 169.2 160.7 92.6 0 36 1.902 133.4 107.2 141.4 54.0 6 2 2.608 56.3 68.5 109.2 116.9 103.8 10 28 2.687 96.9 112.1 102.4 74.4 87.7 43.8 11 33 3.443 51.6 77.3 76.2 117.8 133.3 33.0 50.3 FE2 0. 0.5824 0.7177 0.4415 1.000 3.08 0 1 2.765 0 3 1.365 62.8 0 4 2.622 107.9 126.7 0 6 1.508 179.0 117.0 73.0 0 8 2.052 107.4 99.5 29.3 73.5 0 9 3.249 65.1 53.9 74.1 115.6 52.2 0 10 2.980 88.3 25.5 121.2 91.5 91.9 62.4 0 11 1.971 39.9 65.1 141.9 139.1 147.0 98.3 84.3 0 12 2.065 91.9 129.9 101.3 87.5 130.2 152.7 135.1 68.3 0 13 2.045 86.1 61.5 65.7 94.6 38.1 21.0 59.4 117.2 165.3 0 14 2.087 149.4 113.3 47.7 31.6 42.0 87.8 91.4 169.9 109.3 67.7 0 16 2.015 26.4 88.6 97.6 153.6 110.4 83.9 114.0 44.3 69.8 104.0 145.1 0 17 2.016 79.5 88.0 144.5 99.6 171.6 136.3 93.2 40.5 43.2 149.5 131.1 0 19 2.017 70.4 131.6 78.2 109.6 105.5 115.5 155.5 71.6 38.6 128.0 113.1 0 21 1.985 102.4 44.4 97.4 77.8 68.6 53.9 24.6 108.1 151.7 42.2 69.0 0 24 1.969 144.6 82.8 85.5 35.4 68.6 88.8 57.5 132.3 118.0 69.5 39.2 0 29 2.411 52.6 75.0 62.6 128.4 54.8 29.2 89.9 92.3 124.6 44.4 96.8 0 30 2.841 43.9 106.5 86.0 136.2 105.6 93.8 131.9 56.8 58.9 111.4 131.2 0 37 3.410 123.3 60.5 104.2 56.5 81.0 81.0 35.0 111.5 125.6 66.5 61.3 FE3 0. 0.2625 0.6439 0.3296 1.000 1.31 0 9 3.165 0 13 3.361 26.9 0 15 2.087 19.2 45.0 0 23 1.949 118.9 94.2 130.0 0 25 2.462 47.3 61.3 35.4 107.0 0 26 2.466 67.7 52.2 74.2 56.1 55.6 5 2 2.667 120.8 147.0 102.1 111.4 90.5 126.9 7 15 3.399 116.5 94.6 123.7 11.9 96.7 49.8 106.3 8 23 2.954 46.0 72.8 29.9 156.3 49.4 101.1 75.7 146.0 9 28 2.857 154.5 158.5 136.4 70.2 108.1 106.2 41.7 67.0 115.9 1 71. 0.5810 1.0059 0.4409 1.000 3.63 0 FE2 2.765 0 11 1.780 45.3 0 16 1.314 43.0 55.7 0 27 1.413 143.6 126.7 100.9 2 62. 0.5847 0.7153 0.2150 1.000 4.35 0 18 1.798 0 28 1.975 105.6 0 33 1.898 44.9 88.2 3 61. 0.5842 0.7819 0.4026 1.000 3.43 0 FE2 1.365 0 10 1.843 135.9 0 11 1.865 73.3 133.4 0 13 1.838 77.8 90.7 135.4 0 21 1.389 92.2 50.4 159.3 51.2 4 61. 0.4082 0.6332 0.4833 1.000 1.46 0 FE2 2.622 0 8 1.306 50.4 0 14 1.966 51.7 49.0 5 59. 0.5992 0.5899 0.3276 1.000 3.58 0 10 1.432 0 20 1.338 63.1 0 22 1.085 137.3 76.0 0 32 1.513 146.7 124.3 54.0 0 37 1.008 106.1 143.6 99.3 46.5 6 57. 0.5852 0.5605 0.4417 1.000 2.79 0 FE2 1.508 0 14 1.125 103.9 0 24 1.145 94.8 74.0 7 52. 0.2581 0.7181 0.4424 1.000 0.80 0 25 1.839 0 26 1.982 73.8 8 49. 0.4221 0.6524 0.4423 1.000 1.82 0 FE2 2.052 0 4 1.306 100.3 0 13 1.339 70.6 154.0 0 14 1.484 70.3 89.3 109.1 9 40. 0.3737 0.8577 0.3932 1.000 2.16 0 FE2 3.249 0 FE3 3.165 111.1 0 13 1.529 28.7 83.7 0 15 1.376 139.4 29.8 110.8 0 29 1.640 45.8 141.9 65.5 146.8 10 40. 0.5861 0.7250 0.3464 1.000 3.65 0 FE2 2.980 0 3 1.843 18.6 0 5 1.432 113.1 131.5 0 20 1.451 157.5 163.5 55.3 0 21 1.436 35.1 48.2 93.5 122.5 0 37 1.967 84.5 103.1 29.5 79.9 65.0 11 38. 0.6848 0.8760 0.4370 1.000 4.13 0 FE2 1.971 0 1 1.780 94.8 0 3 1.865 41.6 84.9 0 16 1.503 69.4 46.2 90.6 0 17 1.380 71.5 159.4 94.0 113.4 12 36. 0.7001 0.7124 0.4889 1.000 3.63 0 FE2 2.065 0 17 1.502 66.7 0 19 1.350 68.8 111.7 13 36. 0.4395 0.7303 0.4075 1.000 2.29 0 FE2 2.045 0 FE3 3.361 155.5 0 3 1.838 40.7 128.4 0 8 1.339 71.2 110.6 111.8 0 9 1.529 130.3 69.4 105.3 126.9 0 21 1.451 66.7 90.6 48.2 109.4 123.7 0 29 1.717 79.2 125.1 86.8 84.8 60.4 135.0 14 35. 0.4961 0.5297 0.4413 1.000 2.10 0 FE2 2.087 0 4 1.966 80.6 0 6 1.125 44.5 112.7 0 8 1.484 67.7 41.6 112.3 0 24 1.366 65.7 141.6 53.6 105.3 15 35. 0.2861 0.8185 0.3683 1.000 1.61 0 FE3 2.087 0 9 1.376 131.0 0 25 1.427 86.8 113.8 8 23 1.546 107.9 110.1 101.8 16 34. 0.5963 0.9066 0.4691 1.000 3.39 0 FE2 2.015 0 1 1.314 110.6 0 11 1.503 66.3 78.1 0 19 1.510 68.1 178.6 101.5 0 30 1.112 128.3 119.6 134.2 61.7 17 34. 0.7443 0.7575 0.4463 1.000 4.26 0 FE2 2.016 0 11 1.380 68.0 0 12 1.502 70.2 103.6 18 34. 0.6314 0.7525 0.2682 1.000 4.45 0 2 1.798 0 20 1.567 112.4 0 33 1.413 71.3 42.7 19 34. 0.6128 0.7898 0.5008 1.000 3.10 0 FE2 2.017 0 12 1.350 72.6 0 16 1.510 67.9 109.3 0 30 1.387 111.8 132.6 44.9 20 32. 0.5542 0.6890 0.3032 1.000 3.59 0 5 1.338 0 10 1.451 61.6 0 18 1.567 115.5 113.6 0 22 1.505 44.4 105.1 106.9 0 33 1.095 137.4 160.9 61.1 93.9 21 32. 0.5298 0.6716 0.3832 1.000 2.94 0 FE2 1.985 0 3 1.389 43.4 0 10 1.436 120.3 81.5 0 13 1.451 71.1 80.6 130.2 0 24 1.434 68.1 105.7 124.6 104.9 0 37 1.884 123.6 131.0 71.2 147.3 63.2 22 30. 0.5661 0.5330 0.3006 1.000 3.39 0 5 1.085 0 20 1.505 59.6 0 31 1.602 131.2 168.4 0 32 1.239 80.9 133.3 57.9 0 33 1.920 93.9 34.7 133.8 159.1 0 37 1.596 38.6 92.0 99.7 43.3 125.7 23 29. 0.2608 0.4466 0.3445 1.000 0.83 0 FE3 1.949 7 15 1.546 152.9 24 28. 0.5618 0.5494 0.4064 1.000 2.80 0 FE2 1.969 0 6 1.145 49.8 0 14 1.366 75.1 52.3 0 21 1.434 69.3 118.7 111.0 0 37 1.779 130.9 156.9 147.6 70.8 25 26. 0.1932 0.7725 0.3921 1.000 0.73 0 FE3 2.462 0 7 1.839 113.0 0 15 1.427 57.8 101.2 26 26. 0.2675 0.5556 0.4035 1.000 0.76 0 FE3 2.466 0 7 1.982 107.7 27 22. 0.5824 1.1251 0.4674 1.000 3.73 0 1 1.413 28 21. 0.5806 0.5099 0.2107 1.000 3.94 0 2 1.975 29 21. 0.4246 0.8692 0.4416 1.000 2.27 0 FE2 2.411 0 9 1.640 105.1 0 13 1.717 56.4 54.1 30 21. 0.5961 0.9325 0.5038 1.000 3.25 0 FE2 2.841 0 16 1.112 33.8 0 19 1.387 41.2 73.4 31 21. 0.5743 0.3717 0.2877 1.000 3.20 0 I1 2.591 0 22 1.602 135.4 0 32 1.412 87.4 48.0 32 20. 0.5638 0.4387 0.3276 1.000 3.03 0 I1 2.894 0 5 1.513 157.9 0 22 1.239 137.3 45.1 0 31 1.412 63.4 114.2 74.0 0 37 1.098 132.8 41.8 85.9 153.6 33 19. 0.5236 0.6988 0.2704 1.000 3.58 0 2 1.898 0 18 1.413 63.8 0 20 1.095 137.0 76.2 0 22 1.920 114.4 94.3 51.5 34 19. 0.7186 0.1022 0.2872 1.000 3.68 0 I1 2.106 35 19. 0.5883 -0.0512 0.3498 1.000 2.12 0 I1 1.931 0 36 1.740 62.2 36 19. 0.5261 0.0748 0.3816 1.000 1.75 0 I1 1.902 0 35 1.740 63.8 37 19. 0.5832 0.5204 0.3510 1.000 3.20 0 FE2 3.410 0 5 1.008 103.7 0 10 1.967 60.4 44.4 0 21 1.884 29.0 87.0 43.7 0 22 1.596 141.3 42.1 81.7 115.3 0 24 1.779 25.9 129.3 85.3 46.0 159.2 0 32 1.098 161.8 91.7 131.9 146.4 50.8 137.0 Atom Code x y z Height Symmetry transformation I1 1 0.4135 0.6384 0.1709 3.25 1.0000-X 0.5000+Y 0.5000-Z FE3 2 0.7625 0.6439 0.1704 5.71 0.5000+X 0.0000+Y 0.5000-Z FE3 3 0.2375 1.1439 0.3296 2.12 0.5000-X 0.5000+Y 0.0000+Z FE3 4 0.2375 0.1439 0.3296 0.16 0.5000-X -0.5000+Y 0.0000+Z 2 5 0.0847 0.7153 0.2850 0.46 -0.5000+X 0.0000+Y 0.5000-Z 2 6 0.4153 0.2153 0.2850 1.79 1.0000-X -0.5000+Y 0.5000-Z 15 7 0.2139 0.3185 0.3683 0.12 0.5000-X -0.5000+Y 0.0000+Z 23 8 0.2392 0.9466 0.3445 1.66 0.5000-X 0.5000+Y 0.0000+Z 28 9 0.0806 0.5099 0.2893 0.00 -0.5000+X 0.0000+Y 0.5000-Z 28 10 0.4194 0.0099 0.2893 1.39 1.0000-X -0.5000+Y 0.5000-Z 33 11 0.4764 0.1988 0.2296 2.50 1.0000-X -0.5000+Y 0.5000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s93 finished at 15:22:12 Total CPU time: 1.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++