+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 17:32:34 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 01SRC105 in Iba2 CELL 0.71073 9.2463 33.4610 7.2285 90.000 90.000 90.000 ZERR 8.00 0.0018 0.0067 0.0014 0.000 0.000 0.000 LATT -2 SYMM - X, - Y, Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, Z SFAC C H N O UNIT 112 104 8 8 V = 2236.43 At vol = 17.5 F(000) = 896.0 mu = 0.08 mm-1 Max single Patterson vector = 12.7 cell wt = 1690.03 rho = 1.255 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1.0 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 h k l F*F Sigma Why Rejected 0.00 -3.00 1.00 1.33 0.27 Observed but should be systematically absent 0.00 5.00 -1.00 2.21 0.44 Observed but should be systematically absent 7443 Reflections read, of which 379 rejected Maximum h, k, l and 2-Theta = 11. 43. 9. 54.98 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 1 1 2 47.08 1.06 5.73 2 1 3 694.56 11.07 67.08 2 3 3 415.00 6.89 40.61 3 1 4 932.40 16.42 94.99 0 4 4 70.60 2.20 15.03 3 5 4 89.03 2.33 15.74 0 6 4 155.80 3.48 18.60 0 12 6 192.30 7.91 109.18 2 16 6 101.88 2.13 14.80 1 9 8 59.68 2.84 21.89 1381 Unique reflections, of which 1215 observed R(int) = 0.0784 R(sigma) = 0.0499 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. 9. 28. 38. 52. 63. 40. 53. 79. 114. 148. 213. 275. N(measured) 3. 9. 28. 39. 53. 66. 41. 54. 80. 116. 155. 227. 363. N(theory) 7. 12. 30. 39. 54. 66. 41. 54. 80. 116. 155. 227. 364. 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 = 5430 / 6905 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 373 304 260 221 176 149 119 99 74 59 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.854 0.832 0.993 0.850 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 01SRC105 in Iba2 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 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 109 mtpr 40 mnqr 10 TREF np 256. nE 159 kapscal 0.800 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -24 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 109 Reflections and 1345. unique TPR for phase annealing 159 Phases refined using 3552. unique TPR 168 Reflections and 3958. unique TPR for R(alpha) 0.0 seconds CPU time 573 Unique negative quartets found, 573 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2969 / 15138 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 10 0 2.678 0.83 4 8 0 1.606 0.51 2 28 0 1.993 0.39 8 16 0 2.183 0.60 0 12 0 1.560 0.23 2 10 0 1.427 0.47 0 28 0 1.553 0.39 4 28 0 1.624 0.76 4 30 0 1.759 0.57 8 0 0 1.299 1.00 8 10 0 1.424 0.49 4 18 0 1.216 0.70 8 8 0 1.243 0.43 6 18 0 1.378 0.67 Expected value of Sigma-1 = 0.747 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 7 1 2.655 random phase 4 10 0 2.678 0 sigma-1 = 0.829 1 20 1 2.793 random phase 2 9 1 1.980 random phase 2 5 1 1.917 random phase 1 4 1 1.597 random phase 2 5 3 1.856 random phase 5 3 2 1.783 random phase 2 13 5 1.725 random phase 5 7 2 1.865 random phase 2 7 3 1.381 random phase 8 0 0 1.299 0 sigma-1 = 1.000 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 130 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 3766 / 48392 0.0 seconds CPU time STRUCTURE SOLUTION for 01SRC105 in Iba2 Phase annealing cycle: 1 Beta = 0.13419 Ralpha 0.174 0.172 0.159 0.132 0.171 0.213 0.194 0.149 0.172 0.321 0.273 0.195 0.153 0.201 0.135 0.218 0.192 0.124 0.260 0.160 Nqual 0.035-0.195-0.168-0.085-0.075-0.064-0.232-0.074-0.160-0.308-0.382-0.015-0.215-0.207-0.225-0.119-0.102-0.276-0.286 0.100 Mabs 0.858 0.797 0.851 0.858 0.812 0.753 0.806 0.841 0.827 0.691 0.711 0.802 0.839 0.800 0.857 0.750 0.809 0.856 0.722 0.825 Phase annealing cycle: 2 Beta = 0.14910 Ralpha 0.162 0.203 0.209 0.218 0.235 0.211 0.281 0.169 0.233 0.414 0.327 0.186 0.222 0.230 0.180 0.342 0.205 0.164 0.335 0.193 Nqual -0.427-0.587-0.472-0.403-0.468-0.475-0.435-0.391-0.543-0.251-0.441-0.490-0.364-0.384-0.549-0.519-0.527-0.506-0.512-0.460 Mabs 0.821 0.749 0.785 0.765 0.746 0.750 0.712 0.776 0.760 0.652 0.684 0.795 0.755 0.763 0.803 0.672 0.772 0.809 0.686 0.780 Phase annealing cycle: 3 Beta = 0.16567 Ralpha 0.142 0.207 0.148 0.188 0.223 0.163 0.264 0.145 0.235 0.271 0.246 0.156 0.202 0.157 0.156 0.252 0.152 0.168 0.237 0.176 Nqual -0.472-0.597-0.500-0.458-0.486-0.536-0.421-0.492-0.607-0.182-0.403-0.474-0.318-0.543-0.588-0.486-0.543-0.473-0.594-0.547 Mabs 0.867 0.766 0.836 0.784 0.760 0.814 0.732 0.823 0.747 0.738 0.749 0.839 0.775 0.817 0.829 0.727 0.835 0.801 0.757 0.813 Phase annealing cycle: 4 Beta = 0.18407 Ralpha 0.177 0.214 0.138 0.206 0.205 0.203 0.257 0.166 0.241 0.205 0.209 0.138 0.210 0.173 0.148 0.227 0.153 0.186 0.176 0.175 Nqual -0.553-0.551-0.506-0.480-0.385-0.551-0.442-0.583-0.622-0.233-0.537-0.443-0.569-0.562-0.572-0.566-0.514-0.525-0.522-0.529 Mabs 0.819 0.761 0.831 0.767 0.778 0.782 0.729 0.781 0.738 0.790 0.761 0.850 0.766 0.792 0.833 0.744 0.834 0.772 0.797 0.807 Phase annealing cycle: 5 Beta = 0.20453 Ralpha 0.148 0.190 0.143 0.179 0.170 0.156 0.206 0.145 0.213 0.162 0.184 0.126 0.196 0.153 0.111 0.203 0.112 0.161 0.124 0.159 Nqual -0.552-0.482-0.566-0.491-0.461-0.551-0.512-0.537-0.666-0.393-0.414-0.409-0.608-0.571-0.464-0.523-0.535-0.533-0.476-0.482 Mabs 0.858 0.789 0.839 0.800 0.821 0.843 0.775 0.814 0.776 0.840 0.817 0.892 0.788 0.826 0.884 0.777 0.908 0.802 0.871 0.827 Phase annealing cycle: 6 Beta = 0.22725 Ralpha 0.143 0.178 0.132 0.186 0.134 0.102 0.192 0.140 0.212 0.136 0.161 0.086 0.200 0.146 0.112 0.218 0.099 0.137 0.122 0.155 Nqual -0.556-0.597-0.557-0.571-0.461-0.612-0.527-0.573-0.714-0.378-0.344-0.495-0.562-0.494-0.439-0.513-0.512-0.589-0.382-0.459 Mabs 0.865 0.791 0.873 0.801 0.848 0.901 0.789 0.841 0.782 0.884 0.849 0.966 0.784 0.844 0.884 0.767 0.933 0.845 0.882 0.865 Phase annealing cycle: 7 Beta = 0.25250 Ralpha 0.128 0.179 0.130 0.186 0.111 0.099 0.202 0.188 0.194 0.133 0.177 0.077 0.181 0.142 0.120 0.238 0.091 0.141 0.112 0.190 Nqual -0.623-0.624-0.598-0.506-0.431-0.632-0.499-0.561-0.652-0.360-0.254-0.684-0.514-0.539-0.404-0.419-0.573-0.516-0.395-0.490 Mabs 0.874 0.798 0.886 0.797 0.867 0.899 0.778 0.793 0.795 0.865 0.834 0.959 0.793 0.862 0.883 0.757 0.943 0.836 0.881 0.812 Phase annealing cycle: 8 Beta = 0.28056 Ralpha 0.159 0.169 0.134 0.185 0.121 0.104 0.182 0.167 0.159 0.127 0.174 0.062 0.154 0.112 0.106 0.192 0.095 0.169 0.125 0.170 Nqual -0.548-0.581-0.530-0.539-0.418-0.608-0.497-0.543-0.518-0.433-0.273-0.594-0.416-0.547-0.312-0.386-0.615-0.582-0.425-0.539 Mabs 0.852 0.801 0.885 0.784 0.861 0.893 0.804 0.833 0.826 0.886 0.847 0.989 0.815 0.898 0.903 0.787 0.939 0.809 0.885 0.839 Phase annealing cycle: 9 Beta = 0.31173 Ralpha 0.136 0.158 0.121 0.146 0.109 0.100 0.189 0.162 0.159 0.109 0.173 0.067 0.160 0.109 0.102 0.199 0.093 0.148 0.140 0.164 Nqual -0.579-0.593-0.579-0.559-0.475-0.609-0.520-0.519-0.557-0.528-0.317-0.644-0.368-0.549-0.383-0.453-0.592-0.606-0.386-0.596 Mabs 0.877 0.832 0.903 0.822 0.878 0.901 0.798 0.838 0.835 0.896 0.819 0.975 0.821 0.904 0.903 0.781 0.933 0.822 0.856 0.861 Phase annealing cycle: 10 Beta = 0.34637 Ralpha 0.120 0.168 0.113 0.149 0.116 0.096 0.192 0.152 0.161 0.098 0.160 0.072 0.137 0.114 0.091 0.198 0.105 0.132 0.130 0.137 Nqual -0.587-0.651-0.579-0.519-0.526-0.633-0.506-0.487-0.588-0.522-0.395-0.670-0.362-0.586-0.410-0.462-0.560-0.616-0.434-0.520 Mabs 0.910 0.820 0.922 0.836 0.888 0.909 0.813 0.854 0.840 0.920 0.850 0.977 0.853 0.919 0.930 0.788 0.938 0.847 0.887 0.903 Phase refinement cycle: 1 Ralpha 0.272 0.412 0.264 0.349 0.279 0.290 0.379 0.297 0.383 0.233 0.352 0.184 0.335 0.277 0.224 0.461 0.220 0.381 0.309 0.259 Nqual -0.347-0.397-0.430-0.297-0.253-0.447-0.223-0.130-0.382-0.249-0.117-0.461-0.127-0.340 0.009-0.239-0.328-0.388-0.249-0.328 Mabs 0.724 0.648 0.724 0.672 0.721 0.709 0.662 0.704 0.660 0.735 0.689 0.775 0.684 0.717 0.752 0.627 0.754 0.655 0.704 0.738 Phase refinement cycle: 2 Ralpha 0.116 0.140 0.119 0.141 0.128 0.101 0.144 0.108 0.142 0.094 0.176 0.075 0.137 0.135 0.104 0.149 0.118 0.117 0.116 0.116 Nqual -0.332-0.359-0.322-0.373-0.207-0.433-0.328-0.367-0.382-0.269-0.011-0.548-0.207-0.297-0.161-0.261-0.269-0.385-0.282-0.444 Mabs 0.986 0.911 0.968 0.920 0.969 0.989 0.891 0.972 0.904 0.981 0.924 1.037 0.927 0.944 0.984 0.902 0.995 0.934 0.967 0.995 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.117 -0.338 0.626 0.954 0.287 +++-+ --+-+ ---+ 810089. 0.167 -0.345 0.438 0.870 0.331 +-+-+ -+-++ --++ 1953293. 0.121 -0.336 0.699 0.927 0.293 ++--+ +-+++ ---+ 1377857. 0.130 -0.403 0.836 0.911 0.250 ++-+- +++++ ---+ 597829. 0.133 -0.199 0.762 0.932 0.436 ++-++ --+++ ---+ 891993. 0.116 -0.522 0.559 0.954 0.168 +---+ --+-+ --+- 265661. 0.161 -0.507 0.674 0.855 0.220 +--++ +-+-+ --++ 1328305. 0.115 -0.386 0.836 0.951 0.247 ++-+- +++++ ---+ 350069. 0.156 -0.406 0.635 0.885 0.274 +-+++ --+-+ --++ 1750345. 0.108 -0.303 0.632 0.944 0.308 +---- ++-++ -++- 363117. 0.172 -0.200 0.583 0.891 0.474 +++-- ++--+ -+-- 1815585. 0.079 -0.578 0.682 0.995 0.109 -+-+- +-+-+ ++-- 689317. 0.148 -0.401 0.782 0.880 0.270 ++++- +++++ ---+ 1349433. 0.146 -0.440 0.645 0.893 0.242 +++-+ +-+++ ---+ 455709. 0.098 -0.317 0.501 0.941 0.286 +++-- -+--+ ---- 181393. 0.179 -0.325 0.675 0.867 0.360 +-++- ---++ +-++ 906965. 0.123 -0.253 0.664 0.955 0.370 ++--+ +-+-+ ---+ 340521. 0.140 -0.358 0.631 0.894 0.293 +-+-- ---++ --++ 1702605. 0.124 -0.361 0.579 0.931 0.275 +-+-- ++-++ -++- 124417. 0.121 -0.453 0.641 0.955 0.209 +---+ --+-+ --++ 622085. 0.111 -0.268 0.714 0.951 0.343 ++--+ --+++ ---+ 1013273. 0.148 -0.301 0.821 0.920 0.350 ++-+- --+++ ---- 872061. 0.120 -0.323 0.632 0.935 0.302 +---- ++-++ -++- 166001. 0.117 -0.319 0.598 0.940 0.303 +---- ++--+ -++- 830005. 0.154 -0.566 0.337 0.855 0.187 --+++ +--++ +-++ 2052873. 0.121 -0.446 0.744 0.918 0.213 +---- -++-+ -++- 1875757. 0.115 -0.326 0.632 0.938 0.295 +---- ++-++ -++- 990177. 0.110 -0.514 0.559 0.951 0.166 +---+ --+-+ --+- 756581. 0.105 -0.462 0.579 0.906 0.188 +-+-- -+-++ --++ 1685753. 0.100 -0.434 0.749 0.971 0.199 ++-+- +++++ +--- 40157. 0.115 -0.293 0.597 0.977 0.324 ++--+ --+-+ ---- 200785. 0.112 -0.256 0.679 0.962 0.357 ++--+ --+-+ ---+ 1466601. 0.112 -0.464 0.638 0.943 0.194 +---+ -++++ -++- 93977. 0.068 -0.521 0.629 1.010 0.120 -+-+- +++-+ ++-- 303605. 0.088 -0.535 0.391 0.995 0.135 -+-++ +++-+ +--- 851005. 0.106 -0.341 0.553 0.934 0.273 +++-- ----+ ---- 70301. 0.209 -0.202 0.636 0.856 0.509 +-+++ +-+-+ -++- 1131949. 0.082 -0.590 0.488 0.984 0.108 -+-++ +++-+ ++-- 80681. 0.113 -0.368 0.714 0.952 0.259 ++--+ --+++ ---+ 469885. 0.107 -0.515 0.641 0.969 0.162 +---+ --+-+ --++ 60721. 0.126 -0.514 0.641 0.935 0.182 +---+ --+-+ --++ 1041549. 0.113 -0.359 0.831 0.953 0.265 ++-+- +++++ +--+ 1518025. 0.084 -0.417 0.584 0.990 0.195 ++-+- ++--+ +--- 1065297. 0.057 -0.495 0.664 1.010 0.122 -+-+- +++++ ++-- 1135797. 0.143 -0.359 0.626 0.880 0.296 +---+ +-+-+ --++ 1132181. 0.110 -0.294 0.679 0.968 0.318 ++--+ --+-+ ---+ 1586817. 0.145 -0.318 0.836 0.917 0.332 ++-+- +++++ ---+ 1217017. 0.106 -0.380 0.714 0.958 0.243 ++--+ --+++ ---+ 866769. 0.119 -0.480 0.641 0.956 0.192 +---+ --+-+ --++ 410665. 0.109 -0.349 0.831 0.958 0.269 ++-+- +++++ +--+ 1499633. 0.075 -0.602 0.488 1.003 0.097 -+-++ +++-+ ++-- 1968253. 0.083 -0.550 0.614 0.991 0.123 -+-+- +++-+ +--+ 874349. 0.097 -0.377 0.670 0.960 0.236 ++-+- ++--+ ---+ 1316197. 0.128 -0.459 0.836 0.925 0.212 ++-+- +++++ ---+ 1431645. 0.117 -0.284 0.632 0.941 0.334 +---- ++-++ -++- 289529. 0.103 -0.359 0.442 1.001 0.256 ++-++ ++--+ +--- 1125493. 0.125 -0.441 0.699 0.916 0.221 ++--+ +-+++ ---+ 946769. 0.117 -0.528 0.559 0.960 0.166 +---+ --+-+ --+- 1878017. 0.071 -0.575 0.488 0.993 0.101 -+-++ +++-+ ++-- 1612985. 0.117 -0.355 0.716 0.945 0.273 -+-+- +-+++ ++-- 697705. 0.112 -0.284 0.679 0.971 0.329 ++--+ --+-+ ---+ 539541. 0.147 -0.394 0.588 0.882 0.273 +---+ -++-+ --++ 1229893. 0.143 -0.475 0.699 0.908 0.219 ++--+ +-+++ ---+ 644529. 0.123 -0.242 0.541 0.934 0.381 -+-++ +-+-+ ++-- 513653. 0.064 -0.497 0.664 1.022 0.128 -+-+- +++++ ++-- 384609. 0.110 -0.517 0.679 0.947 0.165 ++--+ --+-+ ---+ 1904137. 0.123 -0.324 0.714 0.952 0.305 ++--+ --+++ ---+ 235029. 0.115 -0.556 0.641 0.955 0.153 +---+ --+-+ --++ 1923045. 0.115 -0.296 0.679 0.952 0.322 ++--+ --+-+ ---+ 1804545. 0.089 -0.511 0.715 0.993 0.146 ++-+- +++-+ +--- 1292065. 0.151 -0.171 0.834 0.913 0.486 ++++- +-+++ ---+ 168869. 0.107 -0.367 0.679 0.972 0.254 ++--+ --+-+ ---+ 844345. 0.060 -0.574 0.716 1.006 0.091 -+-+- +-+++ ++-- 435857. 0.104 -0.368 0.442 0.997 0.250 ++-++ ++--+ +--- 701985. 0.074 -0.578 0.488 0.998 0.103 -+-++ +++-+ ++-- 360909. 0.130 -0.466 0.851 0.923 0.210 ++-+- -++++ ---+ 258413. 0.110 -0.519 0.641 0.955 0.163 +---+ --+-+ --++ 2060581. 0.061 -0.527 0.664 1.013 0.111 -+-+- +++++ ++-- 1100621. 0.077 -0.567 0.488 1.001 0.111 -+-++ +++-+ ++-- 324329. 0.075 -0.582 0.488 0.997 0.103 -+-++ +++-+ ++-- 1092493. 0.071 -0.581 0.488 0.997 0.099 -+-++ +++-+ ++-- 1423341. 0.115 -0.333 0.553 0.933 0.289 +++-- ----+ ---- 173189. 0.174 -0.263 0.834 0.888 0.411 ++++- +-+++ ---+ 1223541. 0.150 -0.419 0.626 0.871 0.260 +---+ +-+-+ --++ 1509021. 0.110 -0.249 0.598 0.932 0.360 +++-- -+--+ -+-- 49349. 0.138 -0.197 0.617 0.897 0.444 +++-- -+-++ ---+ 1330385. 0.076 -0.569 0.488 0.999 0.109 -+-++ +++-+ ++-- 2073941. 0.073 -0.591 0.629 0.997 0.098 -+-+- +++-+ ++-- 760785. 0.115 -0.284 0.632 0.940 0.332 +---- ++-++ -++- 1636105. 0.106 -0.452 0.714 0.942 0.195 ++--+ --+++ ---+ 1756857. 0.079 -0.591 0.488 0.999 0.104 -+-++ +++-+ ++-- 1268161. 0.120 -0.326 0.597 0.968 0.300 ++--+ --+-+ ---- 1415309. 0.084 -0.562 0.391 0.999 0.119 -+-++ +++-+ +--- 1663073. 0.105 -0.288 0.679 0.964 0.318 ++--+ --+-+ ---+ 295001. 0.143 -0.470 0.855 0.917 0.222 ++--- --+++ ---+ 1978385. 0.075 -0.654 0.488 0.985 0.084* -+-++ +++-+ ++-- 1617617. 0.120 -0.501 0.559 0.944 0.182 +---+ --+-+ --+- 1826773. 0.098 -0.554 0.628 0.981 0.136 -+++- +-+-+ ++-- 2069301. 0.158 -0.303 0.626 0.876 0.358 +---+ +-+-+ --++ 1146701. 0.121 -0.495 0.541 0.965 0.186 +---+ -++++ --+- 1709113. 0.070 -0.579 0.488 0.998 0.100 -+-++ +++-+ ++-- 1517285. 0.142 -0.446 0.888 0.899 0.235 ++-+- +-+++ ---+ 534001. 0.061 -0.546 0.664 0.997 0.103 -+-+- +++++ ++-- 389721. 0.118 -0.359 0.583 0.926 0.271 +++-- -+--+ ---+ 395469. 0.103 -0.318 0.679 0.966 0.290 ++--+ --+-+ ---+ 1764653. 0.113 -0.312 0.626 0.932 0.305 +++-+ --+-+ ---+ 1923669. 0.110 -0.366 0.597 0.967 0.257 ++--+ --+-+ ---- 953197. 0.106 -0.354 0.632 0.940 0.263 +---- ++-++ -++- 1498117. 0.107 -0.312 0.632 0.938 0.299 +---- ++-++ -++- 2001245. 0.066 -0.509 0.664 1.005 0.125 -+-+- +++++ ++-- 743493. 0.110 -0.414 0.679 0.963 0.223 ++--+ --+-+ ---+ 1035741. 0.095 -0.426 0.670 0.994 0.200 ++-+- ++--+ ---+ 594033. 0.107 -0.511 0.714 0.955 0.165 ++--+ --+++ ---+ 1048437. 0.127 -0.234 0.699 0.951 0.393 ++--+ +-+++ ---+ 84437. 0.116 -0.203 0.583 0.944 0.415 +++-- ++--+ -+-- 1707585. 0.100 -0.240 0.679 0.969 0.360 ++--+ --+-+ ---+ 1597213. 0.085 -0.465 0.584 0.989 0.166 ++-+- ++--+ +--- 1787709. 0.099 -0.429 0.260 0.992 0.202 -+-++ ++--+ +--- 422185. 0.142 -0.290 0.637 0.916 0.353 ++--- ++--+ -+-- 1672841. 0.103 -0.394 0.529 0.996 0.230 ++-++ ++--+ ---+ 1341781. 0.153 -0.319 0.637 0.864 0.338 +--++ -++-+ --++ 1124981. 0.112 -0.492 0.632 0.928 0.178 +---- ++-++ -++- 1430601. 0.065 -0.557 0.629 1.007 0.102 -+-+- +++-+ ++-- 1487077. 0.105 -0.287 0.679 0.963 0.319 ++--+ --+-+ ---+ 1976317. 0.121 -0.411 0.762 0.937 0.236 ++-++ --+++ ---+ 746585. 0.111 -0.554 0.641 0.975 0.150 +---+ --+-+ --++ 1353721. 0.073 -0.574 0.488 0.992 0.104 -+-++ +++-+ ++-- 96809. 0.105 -0.365 0.714 0.961 0.253 ++--+ --+++ ---+ 1161201. 0.061 -0.520 0.664 1.010 0.113 -+-+- +++++ ++-- 1478421. 0.075 -0.578 0.488 0.992 0.105 -+-++ +++-+ ++-- 198845. 0.076 -0.520 0.532 0.997 0.129 -+-+- +++-+ +--- 633633. 0.074 -0.676 0.629 0.986 0.080* -+-+- +++-+ ++-- 1756049. 0.086 -0.559 0.532 0.992 0.122 -+-+- +++-+ +--- 2034717. 0.072 -0.575 0.488 0.999 0.103 -+-++ +++-+ ++-- 1523493. 0.069 -0.554 0.488 0.996 0.107 -+-++ +++-+ ++-- 1611337. 0.073 -0.564 0.488 0.994 0.108 -+-++ +++-+ ++-- 1958345. 0.064 -0.559 0.716 1.013 0.100 -+-+- +-+++ ++-- 540025. 0.084 -0.535 0.532 0.984 0.130 -+-+- +++-+ +--- 178513. 0.081 -0.564 0.532 0.996 0.116 -+-+- +++-+ +--- 505421. 0.070 -0.644 0.629 0.994 0.082 -+-+- +++-+ ++-- 1414777. 0.063 -0.558 0.664 1.020 0.099 -+-+- +++++ ++-- 765197. 0.075 -0.637 0.629 0.986 0.088 -+-+- +++-+ ++-- 159193. 0.073 -0.598 0.629 1.002 0.096 -+-+- +++-+ ++-- 104893. 0.073 -0.568 0.488 0.999 0.106 -+-++ +++-+ ++-- 866409. 0.073 -0.569 0.488 0.995 0.106 -+-++ +++-+ ++-- 451269. 0.070 -0.580 0.488 0.998 0.099 -+-++ +++-+ ++-- 2084081. 0.085 -0.549 0.391 0.994 0.125 -+-++ +++-+ +--- 301537. 0.073 -0.587 0.488 1.001 0.100 -+-++ +++-+ ++-- 1270029. 0.077 -0.599 0.488 0.988 0.100 -+-++ +++-+ ++-- 400469. 0.083 -0.526 0.391 1.001 0.133 -+-++ +++-+ +--- 773865. 0.088 -0.544 0.614 0.996 0.130 -+-+- +++-+ +--+ 945365. 0.077 -0.557 0.488 0.995 0.115 -+-++ +++-+ ++-- 5965. 0.086 -0.610 0.629 0.982 0.106 -+-+- +++-+ ++-- 1553413. 0.074 -0.555 0.488 1.005 0.111 -+-++ +++-+ ++-- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 1 0.080 - 0.100 14 0.100 - 0.120 24 0.120 - 0.140 14 0.140 - 0.160 10 0.160 - 0.180 22 0.180 - 0.200 22 0.200 - 0.220 16 0.220 - 0.240 15 0.240 - 0.260 24 0.260 - 0.280 17 0.280 - 0.300 17 0.300 - 0.320 12 0.320 - 0.340 14 0.340 - 0.360 8 0.360 - 0.380 8 0.380 - 0.400 4 0.400 - 0.420 3 0.420 - 0.440 3 0.440 - 0.460 3 0.460 - 0.480 2 0.480 - 0.500 1 0.500 - 0.520 1 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 0 0.600 - 9.999 0 256. Phase sets refined - best is code 633633. with CFOM = 0.0799 1.5 seconds CPU time Tangent expanded to 373 out of 373 E greater than 1.200 Highest memory used = 1642 / 4039 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 12 GRID -2.778 -1 -2 2.778 1 2 E-Fourier for 01SRC105 in Iba2 Maximum = 220.03, minimum = -70.19 highest memory used = 8778 / 9426 0.0 seconds CPU time Peak list optimization RE = 0.250 for 15 surviving atoms and 373 E-values Highest memory used = 1593 / 3357 0.0 seconds CPU time E-Fourier for 01SRC105 in Iba2 Maximum = 229.18, minimum = -78.17 highest memory used = 8778 / 9426 0.0 seconds CPU time Peak list optimization RE = 0.208 for 16 surviving atoms and 373 E-values Highest memory used = 1593 / 3357 0.0 seconds CPU time E-Fourier for 01SRC105 in Iba2 Maximum = 248.66, minimum = -60.25 highest memory used = 8778 / 9426 0.0 seconds CPU time Molecule 1 scale 0.698 inches = 1.773 cm per Angstrom 22 16 4 18 10 23 24 7 2 6 9 20 12 3 11 19 17 8 1 6 21 5 15 20 13 12 14 15 21 Atom Peak x y z SOF Height Distances and Angles 1 249. 0.1372 0.3092 0.8613 1.000 2.42 0 8 1.404 0 13 1.349 116.4 0 17 1.119 114.9 101.5 0 21 1.861 98.3 75.9 41.8 2 215. 0.3628 0.4386 0.2387 1.000 0.52 0 9 1.434 0 10 1.363 124.0 0 18 1.215 177.7 53.9 0 23 0.950 118.3 117.7 63.8 0 24 1.084 114.2 103.0 66.5 46.6 3 206. 0.2131 0.3576 0.5560 1.000 1.75 0 11 1.318 0 12 1.445 127.9 4 201. 0.2878 0.4616 -0.0501 1.000 0.90 0 10 1.320 0 16 1.403 122.5 0 18 1.331 52.6 171.9 5 194. 0.3672 0.3204 1.0006 1.000 0.93 0 8 1.368 0 14 1.385 124.6 0 20 1.897 106.7 70.7 6 188. 0.1387 0.3821 0.2512 1.000 2.12 0 7 1.417 0 12 1.339 123.4 4 20 1.893 102.9 69.4 7 185. 0.1480 0.4088 0.0995 1.000 1.96 0 6 1.417 0 10 1.481 118.7 8 180. 0.2719 0.3286 0.8607 1.000 1.50 0 1 1.404 0 5 1.368 118.5 0 11 1.477 115.0 126.4 9 179. 0.3562 0.4117 0.3929 1.000 0.66 0 2 1.434 0 12 1.516 116.1 10 169. 0.2703 0.4373 0.0919 1.000 1.10 0 2 1.363 0 4 1.320 120.6 0 7 1.481 118.1 121.3 0 18 1.176 56.6 64.1 172.3 0 23 1.991 25.0 95.7 142.8 31.6 0 24 1.923 33.3 97.8 132.7 39.7 23.9 11 165. 0.2956 0.3563 0.7047 1.000 1.25 0 3 1.318 0 8 1.477 123.9 0 19 1.931 86.9 75.2 12 162. 0.2284 0.3833 0.3966 1.000 1.56 0 3 1.445 0 6 1.339 123.2 0 9 1.516 117.6 119.2 4 20 1.895 102.6 69.2 96.5 13 153. 0.1119 0.2839 1.0030 1.000 2.67 0 1 1.349 0 15 1.390 120.8 0 17 1.917 34.9 135.0 0 21 2.014 63.6 105.2 37.5 14 151. 0.3428 0.2931 1.1412 1.000 1.18 0 5 1.385 0 15 1.285 113.9 0 20 1.944 67.1 100.3 15 147. 0.2152 0.2780 1.1400 1.000 2.04 0 13 1.390 0 14 1.285 125.4 5 21 1.779 142.9 81.8 16 143. 0.1909 0.4628 -0.1993 1.000 1.49 0 4 1.403 0 22 1.927 89.4 17 57. 0.1165 0.2895 0.7390 1.000 2.59 0 1 1.119 0 13 1.917 43.6 0 21 1.268 102.2 75.4 18 50. 0.3634 0.4610 0.1065 1.000 0.43 0 2 1.215 0 4 1.331 132.5 0 10 1.176 69.5 63.2 0 23 1.166 47.0 176.0 116.5 0 24 1.266 51.8 145.0 103.9 38.8 19 50. 0.3629 0.3051 0.6161 1.000 0.95 0 11 1.931 20 49. 0.2987 0.3478 1.2133 1.000 1.32 0 5 1.897 0 14 1.944 42.2 1 6 1.893 132.1 140.7 2 12 1.895 169.5 148.2 41.4 21 44. 0.1973 0.2597 0.7725 1.000 2.16 0 1 1.861 0 13 2.014 40.5 0 17 1.268 36.0 67.1 3 15 1.779 162.3 155.4 136.2 22 43. 0.1498 0.5180 -0.1428 1.000 1.61 0 16 1.927 23 43. 0.4349 0.4588 0.2391 1.000 0.00 0 2 0.950 0 10 1.991 37.3 0 18 1.166 69.2 31.9 0 24 0.813 75.4 73.4 77.2 24 43. 0.3624 0.4699 0.2768 1.000 0.44 0 2 1.084 0 10 1.923 43.7 0 18 1.266 61.7 36.4 0 23 0.813 58.0 82.7 64.0 Atom Code x y z Height Symmetry transformation 6 1 0.1387 0.3821 1.2512 2.25 0.0000+X 0.0000+Y 1.0000+Z 12 2 0.2284 0.3833 1.3966 1.69 0.0000+X 0.0000+Y 1.0000+Z 15 3 0.2848 0.2220 0.6400 1.69 0.5000-X 0.5000-Y -0.5000+Z 20 4 0.2987 0.3478 0.2133 1.19 0.0000+X 0.0000+Y -1.0000+Z 21 5 0.3027 0.2403 1.2725 1.61 0.5000-X 0.5000-Y 0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 17:32:35 Total CPU time: 1.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++