+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0949_295 started at 13:27:04 on 13 Dec 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0949_295 in R-3 CELL 0.71073 7.3353 7.3353 16.9569 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 FE UNIT 15 9 2 3 V = 790.16 At vol = 39.5 F(000) = 239.0 mu = 1.52 mm-1 Max single Patterson vector = 192.5 cell wt = 480.74 rho = 1.010 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 6992 Reflections read, of which 4663 rejected Maximum h, k, l and 2-Theta = 9. 9. 21. 55.19 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) -1 1 1 243.33 2.32 99.70 415 Unique reflections, of which 401 observed R(int) = 0.0276 R(sigma) = 0.0293 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 3. 2. 7. 12. 16. 15. 13. 20. 19. 38. 40. 68. 96. N(measured) 3. 2. 7. 12. 16. 15. 13. 20. 19. 39. 40. 68. 105. N(theory) 3. 2. 7. 12. 16. 15. 13. 20. 19. 39. 40. 69. 106. 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 = 3234 / 2075 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 153 130 98 85 66 51 36 21 13 8 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.871 0.871 1.162 0.805 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0949_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. 63 Reflections and 669. unique TPR for phase annealing 63 Phases refined using 671. unique TPR 63 Reflections and 671. unique TPR for R(alpha) 0.0 seconds CPU time 86 Unique negative quartets found, 86 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 1303 / 5045 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 10 2.249 0.14 -2 4 0 1.849 1.00 -4 4 10 1.688 0.45 0 2 16 1.844 0.29 -2 4 6 1.399 0.86 2 2 6 1.383 0.82 0 6 0 1.591 0.98 -4 4 4 1.254 0.42 2 4 4 1.323 0.24 -2 6 4 1.313 0.24 Expected value of Sigma-1 = 0.846 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 2.249 180 sigma-1 = 0.141 -2 4 0 1.849 0 sigma-1 = 1.000 -1 1 7 2.188 random phase -2 4 6 1.399 0 sigma-1 = 0.859 -2 2 11 1.406 random phase 2 2 6 1.383 0 sigma-1 = 0.820 -2 5 2 1.590 random phase 0 6 0 1.591 0 sigma-1 = 0.982 2 5 3 1.853 random phase -1 3 14 1.769 random phase -1 1 13 1.346 random phase 1 5 2 1.668 random phase -1 6 2 1.526 random phase 0 6 3 1.251 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 76 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2018 / 20054 0.0 seconds CPU time STRUCTURE SOLUTION for 04src0949_295 in R-3 Phase annealing cycle: 1 Beta = 0.03629 Ralpha 0.272 0.242 0.240 0.233 0.203 0.247 0.472 0.603 0.197 0.021 0.284 0.254 0.289 0.263 0.254 0.183 0.498 0.499 0.177 0.234 Nqual 0.679-0.685-0.384 0.479 0.634 0.499-0.148-0.614-0.610 0.986 0.635 0.395 0.655 0.518 0.467 0.380-0.519-0.390 0.712 0.550 Mabs 0.709 0.730 0.739 0.736 0.770 0.720 0.620 0.581 0.762 1.155 0.708 0.727 0.704 0.714 0.724 0.773 0.609 0.606 0.798 0.739 Phase annealing cycle: 2 Beta = 0.04032 Ralpha 0.158 0.150 0.170 0.157 0.158 0.172 0.201 0.172 0.160 0.011 0.166 0.172 0.277 0.163 0.163 0.166 0.149 0.153 0.156 0.162 Nqual 0.032-0.832-0.906-0.725-0.725-0.794-0.804-0.493-0.731 0.467-0.737-0.795 0.177-0.743-0.743-0.747-0.858-0.890-0.727-0.742 Mabs 0.808 0.835 0.822 0.826 0.827 0.819 0.771 0.792 0.839 1.064 0.809 0.819 0.720 0.821 0.821 0.823 0.837 0.825 0.839 0.823 Phase annealing cycle: 3 Beta = 0.04480 Ralpha 0.176 0.167 0.153 0.160 0.160 0.176 0.166 0.166 0.176 0.011 0.160 0.160 0.294 0.160 0.160 0.176 0.164 0.150 0.176 0.176 Nqual -0.798-0.905-0.848-0.732-0.732-0.798-0.906-0.906-0.798 0.467-0.731-0.732 0.100-0.732-0.732-0.798-0.918-0.832-0.798-0.798 Mabs 0.819 0.816 0.824 0.840 0.840 0.819 0.818 0.818 0.819 1.064 0.839 0.840 0.713 0.840 0.840 0.819 0.820 0.835 0.819 0.819 Phase annealing cycle: 4 Beta = 0.04978 Ralpha 0.176 0.145 0.154 0.160 0.160 0.176 0.157 0.142 0.160 0.011 0.176 0.160 0.373 0.160 0.160 0.160 0.163 0.177 0.160 0.176 Nqual -0.798-0.896-0.889-0.731-0.731-0.798-0.888-0.863-0.731 0.467-0.798-0.731-0.037-0.731-0.731-0.731-0.863-0.932-0.731-0.798 Mabs 0.819 0.835 0.827 0.839 0.839 0.819 0.826 0.846 0.839 1.064 0.819 0.839 0.677 0.839 0.839 0.839 0.812 0.810 0.839 0.819 Phase annealing cycle: 5 Beta = 0.05531 Ralpha 0.176 0.145 0.167 0.176 0.176 0.176 0.177 0.150 0.176 0.011 0.176 0.176 0.462 0.176 0.176 0.176 0.169 0.173 0.176 0.176 Nqual -0.798-0.876-0.905-0.798-0.798-0.798-0.932-0.832-0.798 0.467-0.798-0.798-0.430-0.798-0.798-0.798-0.905-0.893-0.798-0.798 Mabs 0.819 0.839 0.816 0.819 0.819 0.819 0.810 0.835 0.819 1.064 0.819 0.819 0.642 0.819 0.819 0.819 0.815 0.802 0.819 0.819 Phase annealing cycle: 6 Beta = 0.06145 Ralpha 0.176 0.147 0.169 0.176 0.160 0.176 0.173 0.167 0.160 0.011 0.176 0.176 0.454 0.176 0.176 0.176 0.180 0.180 0.176 0.176 Nqual -0.798-0.834-0.905-0.798-0.732-0.798-0.893-0.905-0.731 0.467-0.798-0.798-0.459-0.798-0.798-0.798-0.931-0.931-0.798-0.798 Mabs 0.819 0.837 0.815 0.819 0.840 0.819 0.802 0.816 0.839 1.064 0.819 0.819 0.645 0.819 0.819 0.819 0.808 0.808 0.819 0.819 Phase annealing cycle: 7 Beta = 0.06828 Ralpha 0.176 0.154 0.142 0.160 0.160 0.176 0.152 0.169 0.176 0.011 0.176 0.176 0.520 0.176 0.160 0.176 0.165 0.173 0.176 0.176 Nqual -0.798-0.889-0.863-0.732-0.732-0.798-0.839-0.905-0.798 0.467-0.798-0.798-0.643-0.798-0.731-0.798-0.864-0.893-0.798-0.798 Mabs 0.819 0.827 0.846 0.840 0.840 0.819 0.834 0.815 0.819 1.064 0.819 0.819 0.630 0.819 0.839 0.819 0.813 0.802 0.819 0.819 Phase annealing cycle: 8 Beta = 0.07587 Ralpha 0.176 0.154 0.144 0.160 0.160 0.160 0.140 0.146 0.176 0.011 0.176 0.176 0.468 0.176 0.176 0.176 0.152 0.157 0.176 0.176 Nqual -0.798-0.889-0.786-0.731-0.731-0.731-0.864-0.822-0.798 0.467-0.798-0.798-0.894-0.798-0.798-0.798-0.839-0.888-0.798-0.798 Mabs 0.819 0.827 0.846 0.839 0.839 0.839 0.849 0.842 0.819 1.064 0.819 0.819 0.650 0.819 0.819 0.819 0.834 0.826 0.819 0.819 Phase annealing cycle: 9 Beta = 0.08430 Ralpha 0.176 0.154 0.167 0.176 0.176 0.176 0.150 0.153 0.176 0.011 0.176 0.176 0.374 0.176 0.176 0.176 0.161 0.167 0.176 0.176 Nqual -0.798-0.889-0.905-0.798-0.798-0.798-0.832-0.889-0.798 0.467-0.798-0.798-0.862-0.798-0.798-0.798-0.873-0.905-0.798-0.798 Mabs 0.819 0.827 0.816 0.819 0.819 0.819 0.835 0.829 0.819 1.064 0.819 0.819 0.685 0.819 0.819 0.819 0.828 0.816 0.819 0.819 Phase annealing cycle: 10 Beta = 0.09367 Ralpha 0.176 0.167 0.157 0.176 0.176 0.176 0.167 0.167 0.176 0.011 0.176 0.176 0.374 0.176 0.176 0.176 0.169 0.157 0.176 0.176 Nqual -0.798-0.905-0.888-0.798-0.798-0.798-0.905-0.905-0.798 0.467-0.798-0.798-0.862-0.798-0.798-0.798-0.905-0.888-0.798-0.798 Mabs 0.819 0.816 0.826 0.819 0.819 0.819 0.816 0.816 0.819 1.064 0.819 0.819 0.685 0.819 0.819 0.819 0.815 0.826 0.819 0.819 Phase refinement cycle: 1 Ralpha 0.177 0.161 0.158 0.177 0.177 0.177 0.161 0.161 0.177 0.010 0.177 0.177 0.361 0.177 0.177 0.177 0.161 0.158 0.177 0.177 Nqual -0.824-0.937-0.937-0.824-0.824-0.824-0.937-0.937-0.824 0.519-0.824-0.824-0.874-0.824-0.824-0.824-0.937-0.937-0.824-0.824 Mabs 0.813 0.817 0.818 0.813 0.813 0.813 0.817 0.817 0.813 1.059 0.813 0.813 0.692 0.813 0.813 0.813 0.817 0.818 0.813 0.813 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 810089. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1953293. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1377857. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 597829. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 891993. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 265661. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1328305. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 350069. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1750345. 0.010 0.519 0.644 1.059 2.166 +++++ +++-+ 363117. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1815585. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 689317. 0.361 -0.874 1.000 0.692 0.367 -+--+ ++--- 1349433. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 455709. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 181393. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 906965. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 340521. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1702605. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 124417. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 622085. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1013273. 0.010 0.519 0.644 1.059 2.166 +++++ +++-+ 872061. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 166001. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 830005. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 2052873. 0.230 -0.668 0.788 0.775 0.309 -+--+ +++++ 1875757. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 990177. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 756581. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1685753. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 40157. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 200785. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 60721. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 403405. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 854997. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1135797. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1041549. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1484681. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 80681. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1921125. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 76845. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1298669. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 872901. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1131949. 0.288 -0.768 0.519 0.735 0.321 -+--- -++++ 303605. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 469885. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1035749. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 2017025. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1874237. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1121869. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 946769. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 289529. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 665409. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1206709. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1315557. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 719357. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 478737. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 813081. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 887205. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 539541. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 807597. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1878017. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 82133. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1316197. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 27421. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1379033. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 556725. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 462425. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 695237. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 435857. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1323157. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1804545. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 140397. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 2063305. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 111345. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1132077. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 412661. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 252549. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 603709. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1175145. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 2023909. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 150409. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1770733. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 152157. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1802345. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1617613. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1233725. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 865945. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1223541. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1708153. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 49349. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 773577. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1730937. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1541353. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 761061. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1923401. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 916945. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1294969. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1052501. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1212533. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1128017. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1199129. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1035741. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 534001. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 217881. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 625029. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1801341. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 367553. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1643025. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1089405. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 800217. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 2001245. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 288593. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1633261. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 69841. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1976317. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 883245. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 858777. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1961865. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 973853. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 392373. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 629177. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 2072985. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 1694609. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1045101. 0.149 -0.894 1.000 0.832 0.153 -+--+ ++--- 221921. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 1746025. 0.177 -0.824 0.788 0.813 0.193 -+--+ +++++ 99581. 0.028 -0.998 0.551 1.155 0.028* +++++ +++++ 1691073. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 241177. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 2086497. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1530229. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 6605. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 2012945. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 524465. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1083453. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 1603357. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ 264133. 0.028 -0.998 0.551 1.155 0.028 +++++ +++++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 19 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 - 0.160 121 0.160 - 0.180 0 0.180 - 0.200 102 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 3 0.320 - 0.340 1 0.340 - 0.360 0 0.360 - 0.380 3 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 7 256. Phase sets refined - best is code 99581. with CFOM = 0.0283 0.3 seconds CPU time Tangent expanded to 153 out of 153 E greater than 1.200 Highest memory used = 766 / 571 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 18 GRID -1.111 -2 -2 1.111 2 2 E-Fourier for 04src0949_295 in R-3 Maximum = 619.85, minimum = -188.33 highest memory used = 8654 / 4441 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height FE1 0.6667 0.3333 0.0244 0.3333 619.9 FE2 0.8333 0.1667 0.1667 0.5000 551.7 Peak list optimization RE = 0.236 for 5 surviving atoms and 153 E-values Highest memory used = 1469 / 1377 0.0 seconds CPU time E-Fourier for 04src0949_295 in R-3 Maximum = 622.42, minimum = -341.41 highest memory used = 8670 / 4441 0.0 seconds CPU time Peak list optimization RE = 0.255 for 6 surviving atoms and 153 E-values Highest memory used = 1485 / 1377 0.0 seconds CPU time E-Fourier for 04src0949_295 in R-3 Maximum = 626.70, minimum = -366.77 highest memory used = 8670 / 4441 0.0 seconds CPU time Molecule 1 scale 0.906 inches = 2.302 cm per Angstrom FE2 5 FE2 4 4 FE1 7 7 8 8 7 8 8 4 7 2 FE1 3 5 4 4 8 FE2 25 3 2 8 3 1 5 1 1 7 FE2 4 FE2 4 FE2 7 1 3 5 1 2 5 FE2 4 3 FE1 8 Atom Peak x y z SOF Height Distances and Angles FE1 0. 0.6667 0.3333 0.0244 0.333 2.52 0 FE2 3.210 0 2 1.442 27.4 0 3 1.792 57.5 70.5 0 4 2.629 49.1 54.2 19.6 0 5 1.800 57.8 70.8 103.5 104.2 0 7 1.906 124.5 98.6 107.1 97.4 141.9 0 8 1.930 95.5 84.6 56.8 50.8 153.2 50.4 4 FE2 3.210 69.7 92.0 30.3 49.4 91.5 126.0 78.6 7 FE2 3.210 69.7 91.9 92.0 102.2 29.6 160.3 148.0 69.7 9 1 3.373 35.1 57.1 76.2 77.2 27.5 153.7 127.8 69.7 35.2 11 1 3.373 35.2 57.3 27.6 32.5 76.1 129.9 81.8 35.1 69.7 48.7 12 1 3.373 69.7 97.2 61.8 77.5 61.1 156.0 113.7 35.2 35.1 48.7 48.7 14 2 1.442 91.9 107.6 37.1 54.4 117.7 100.4 59.2 27.4 92.0 97.2 57.1 15 2 1.442 92.0 107.6 118.2 129.7 36.8 132.9 165.0 91.9 27.4 57.3 97.2 17 3 1.792 92.0 118.2 87.2 104.4 59.4 143.2 129.3 57.5 30.3 61.8 76.2 18 3 1.792 30.3 37.1 87.2 79.1 33.7 126.3 121.0 92.0 57.5 27.6 61.8 20 4 2.859 109.4 87.4 86.6 76.4 150.7 21.1 30.8 109.1 178.6 144.0 108.9 22 4 2.629 102.2 129.7 79.1 98.4 78.8 128.7 111.1 49.1 49.4 77.5 77.2 23 4 2.859 178.6 153.9 122.1 131.2 121.5 56.9 85.2 109.4 109.1 143.8 144.0 24 4 2.629 49.4 54.4 104.4 98.4 19.8 126.8 139.0 102.2 49.1 32.5 77.5 25 4 2.859 109.1 87.0 149.6 130.4 87.2 55.1 102.3 178.6 109.4 108.9 143.8 28 5 1.800 29.6 36.8 33.7 19.8 86.7 106.9 67.0 57.8 91.5 61.1 27.5 31 5 1.800 91.5 117.7 59.4 78.8 86.7 128.6 95.9 29.6 57.8 76.1 61.1 33 7 1.906 160.3 132.9 126.3 126.8 128.6 37.2 76.1 124.5 126.0 156.0 153.7 FE2 0. 0.8333 0.1667 0.1667 0.500 3.30 0 FE1 3.210 0 1 1.989 103.0 0 2 2.041 19.0 89.6 0 3 2.709 33.9 87.8 44.1 0 4 2.481 53.2 64.4 55.3 24.3 0 5 2.717 34.1 133.8 44.3 62.6 85.5 2 FE1 3.210 180.0 77.0 161.0 146.1 126.8 145.9 4 FE2 3.668 55.2 102.8 70.9 30.0 42.7 69.5 124.8 6 FE2 3.668 124.8 77.2 109.1 150.0 137.3 110.5 55.2 180.0 7 FE2 3.668 55.2 156.9 70.8 69.8 93.8 29.6 124.8 60.0 120.0 8 FE2 3.668 124.8 23.1 109.2 110.2 86.2 150.4 55.2 120.0 60.0 180.0 9 1 1.989 77.0 180.0 90.4 92.2 115.6 46.2 103.0 77.2 102.8 23.1 156.9 10 1 1.996 103.1 88.6 89.6 133.5 133.4 88.2 76.9 157.0 23.0 102.8 77.2 11 1 1.996 76.9 91.4 90.4 46.5 46.6 91.8 103.1 23.0 157.0 77.2 102.8 13 2 2.041 161.0 90.4 180.0 135.9 124.7 135.7 19.0 109.1 70.9 109.2 70.8 16 3 2.709 146.1 92.2 135.9 180.0 155.7 117.4 33.9 150.0 30.0 110.2 69.8 18 3 1.893 28.5 119.1 31.6 62.0 81.5 16.2 151.5 77.0 103.0 45.7 134.3 19 3 1.893 151.5 60.9 148.4 118.0 98.5 163.9 28.5 103.0 77.0 134.3 45.7 21 4 2.481 126.8 115.6 124.7 155.7 180.0 94.5 53.2 137.3 42.7 86.3 93.7 24 4 2.496 53.1 133.6 55.2 85.3 106.3 24.3 126.9 93.5 86.5 42.4 137.6 26 4 2.496 126.9 46.4 124.8 94.7 73.7 155.7 53.1 86.5 93.5 137.6 42.4 27 5 2.717 145.9 46.2 135.7 117.4 94.5 180.0 34.1 110.5 69.5 150.4 29.6 28 5 1.871 28.4 80.0 31.6 15.8 25.1 62.0 151.6 45.8 134.2 77.0 103.0 30 5 1.871 151.6 100.0 148.4 164.3 154.9 118.0 28.4 134.2 45.8 103.1 76.9 1 218. 1.1260 0.2530 0.1340 1.000 3.64 0 FE2 1.989 8 FE2 1.996 134.0 2 191. 0.7721 0.2272 0.0553 1.000 2.47 0 FE1 1.442 0 FE2 2.041 133.5 18 3 1.082 89.3 66.6 28 5 1.079 89.9 65.5 110.9 41 8 1.720 74.7 129.4 74.7 163.7 3 57. 0.8762 0.5079 0.0884 1.000 4.02 0 FE1 1.792 0 FE2 2.709 88.5 0 4 1.116 127.9 66.3 0 8 1.774 65.5 119.5 87.5 4 FE2 1.893 121.1 104.2 109.3 136.2 14 2 1.082 53.6 135.5 153.8 69.3 81.7 28 5 1.041 73.6 29.2 62.3 90.3 133.5 127.2 31 5 1.779 60.5 110.3 169.5 102.5 61.2 34.5 120.0 4 50. 1.0285 0.5129 0.0997 1.000 4.29 0 FE1 2.629 0 FE2 2.481 77.8 0 3 1.116 32.5 89.4 28 5 1.118 33.1 45.3 55.5 32 7 1.279 135.8 129.0 140.7 144.8 38 8 1.554 69.3 105.1 95.0 78.9 69.7 5 47. 0.4903 0.1249 0.0892 1.000 2.09 0 FE1 1.800 0 FE2 2.717 88.1 7 FE2 1.871 121.9 104.6 15 2 1.079 53.3 135.4 82.9 17 3 1.779 60.1 110.4 62.4 34.6 18 3 1.041 72.7 30.4 135.0 125.9 120.0 24 4 1.118 127.0 66.7 109.6 152.5 171.1 62.1 42 8 1.732 91.9 114.1 129.1 91.2 125.8 88.1 61.8 7 46. 0.7771 0.3835 -0.0801 1.000 1.88 0 FE1 1.906 0 8 1.635 65.5 20 4 1.279 126.6 63.1 33 7 1.217 71.4 111.1 142.0 34 7 1.217 71.4 136.1 151.3 60.0 8 42. 0.9426 0.5389 -0.0133 1.000 3.28 0 FE1 1.930 0 3 1.774 57.7 0 7 1.635 64.0 121.6 14 2 1.720 46.1 36.0 101.0 20 4 1.554 109.8 161.2 47.2 146.3 29 5 1.732 149.1 151.7 85.5 156.1 39.3 38 8 1.311 101.4 78.8 110.4 114.3 91.2 84.1 Atom Code x y z Height Symmetry transformation FE1 1 1.3333 0.6667 -0.0244 4.07 2.0000-X 1.0000-Y 0.0000-Z FE1 2 1.0000 0.0000 0.3089 4.08 1.6667-X 0.3333-Y 0.3333-Z FE2 3 1.1667 0.8333 -0.1667 3.29 0.3333+X 0.6667+Y -0.3333+Z FE2 4 0.8333 0.6667 0.1667 5.34 1.0000-Y 0.0000+X-Y 0.0000+Z FE2 5 1.1667 0.3333 -0.1667 1.25 1.3333-Y -0.3333+X-Y -0.3333+Z FE2 6 0.8333 -0.3333 0.1667 1.26 0.6667+Y 0.3333-X+Y 0.3333-Z FE2 7 0.3333 0.1667 0.1667 2.82 1.0000-X+Y 1.0000-X 0.0000+Z FE2 8 1.3333 0.1667 0.1667 3.78 2.0000-X+Y 1.0000-X 0.0000+Z 1 9 0.5406 0.0803 0.1993 2.97 1.6667-X 0.3333-Y 0.3333-Z 1 10 0.7470 -0.1270 0.1340 1.72 1.0000-Y -1.0000+X-Y 0.0000+Z 1 11 0.9197 0.4603 0.1993 4.88 0.6667+Y 1.3333-X+Y 0.3333-Z 1 12 0.5397 0.4594 0.1993 4.51 -0.3333+X-Y -0.6667+X 0.3333-Z 2 13 0.8945 0.1061 0.2781 4.13 1.6667-X 0.3333-Y 0.3333-Z 2 14 0.7728 0.5449 0.0553 3.77 1.0000-Y 0.0000+X-Y 0.0000+Z 2 15 0.4551 0.2279 0.0553 2.17 1.0000-X+Y 1.0000-X 0.0000+Z 3 16 0.7904 -0.1746 0.2450 2.59 1.6667-X 0.3333-Y 0.3333-Z 3 17 0.4921 0.3683 0.0884 3.08 1.0000-Y 0.0000+X-Y 0.0000+Z 3 18 0.6317 0.1238 0.0884 2.22 1.0000-X+Y 1.0000-X 0.0000+Z 3 19 1.0350 0.2096 0.2450 4.39 0.6667+X-Y -0.6667+X 0.3333-Z 4 20 0.9715 0.4871 -0.0997 2.31 2.0000-X 1.0000-Y 0.0000-Z 4 21 0.6381 -0.1795 0.2337 2.32 1.6667-X 0.3333-Y 0.3333-Z 4 22 0.4871 0.5157 0.0997 3.78 1.0000-Y 0.0000+X-Y 0.0000+Z 4 23 0.5129 0.4843 -0.0997 1.85 0.0000+Y 1.0000-X+Y 0.0000-Z 4 24 0.4843 -0.0285 0.0997 1.56 1.0000-X+Y 1.0000-X 0.0000+Z 4 25 0.5157 0.0285 -0.0997 0.00 0.0000+X-Y -1.0000+X 0.0000-Z 4 26 1.1824 0.3619 0.2337 5.04 0.6667+X-Y -0.6667+X 0.3333-Z 5 27 1.1763 0.2085 0.2442 4.51 1.6667-X 0.3333-Y 0.3333-Z 5 28 0.8751 0.3655 0.0892 3.44 1.0000-Y 0.0000+X-Y 0.0000+Z 5 29 1.1249 0.6345 -0.0892 3.15 1.0000+Y 1.0000-X+Y 0.0000-Z 5 30 0.7915 -0.0321 0.2442 3.16 0.6667+Y 0.3333-X+Y 0.3333-Z 5 31 0.6345 0.5097 0.0892 3.80 1.0000-X+Y 1.0000-X 0.0000+Z 7 32 1.2229 0.6165 0.0801 4.72 2.0000-X 1.0000-Y 0.0000-Z 7 33 0.6165 0.3937 -0.0801 1.76 1.0000-Y 0.0000+X-Y 0.0000+Z 7 34 0.6063 0.2229 -0.0801 1.06 1.0000-X+Y 1.0000-X 0.0000+Z 7 35 1.2730 0.5562 0.2533 6.10 1.6667-X+Y 1.3333-X 0.3333+Z 7 36 0.3937 -0.2229 0.0801 0.50 0.0000+X-Y -1.0000+X 0.0000-Z 8 37 0.6092 -0.1278 0.3201 3.29 -0.3333+X -0.6667+Y 0.3333+Z 8 38 1.0574 0.4611 0.0133 3.31 2.0000-X 1.0000-Y 0.0000-Z 8 39 0.4611 0.4037 -0.0133 2.27 1.0000-Y 0.0000+X-Y 0.0000+Z 8 40 0.5389 0.5963 0.0133 3.37 0.0000+Y 1.0000-X+Y 0.0000-Z 8 41 0.5963 0.0574 -0.0133 0.98 1.0000-X+Y 1.0000-X 0.0000+Z 8 42 0.4037 -0.0574 0.0133 0.57 0.0000+X-Y -1.0000+X 0.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 6 47. 0.0000 0.0000 0.0000 0.167 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0949_295 finished at 13:27:04 Total CPU time: 0.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++