+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008sjc0003 started at 18:38:41 on 18 Mar 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008sjc0003 in I-4 CELL 0.71073 12.5009 12.5009 6.9133 90.000 90.000 90.000 ZERR 2.00 0.0001 0.0001 0.0001 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM Y, -X, -Z SYMM -Y, X, -Z SFAC C H N CU UNIT 30 36 16 6 V = 1080.36 At vol = 20.8 F(000) = 502.0 mu = 2.94 mm-1 Max single Patterson vector = 121.0 cell wt = 1001.99 rho = 1.540 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 9789 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 16. 16. 8. 54.91 675 Unique reflections, of which 665 observed R(int) = 0.0469 R(sigma) = 0.0204 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) 2. 6. 14. 19. 27. 31. 18. 32. 36. 57. 74. 110. 163. N(measured) 2. 6. 14. 19. 27. 31. 18. 32. 36. 57. 74. 110. 169. N(theory) 3. 6. 14. 19. 27. 31. 18. 32. 36. 57. 74. 110. 169. 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 = 3516 / 3375 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 224 176 128 93 72 51 35 26 14 10 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.588 0.588 0.799 0.614 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008sjc0003 in I-4 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 0.300 ns 85 mtpr 40 mnqr 10 TREF np 256. nE 111 kapscal 0.850 ntan 3 wn -0.750 FMAP code 8 PLAN npeaks -14 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 85 Reflections and 1188. unique TPR for phase annealing 92 Phases refined using 1391. unique TPR 92 Reflections and 1391. unique TPR for R(alpha) 0.0 seconds CPU time 76 Unique negative quartets found, 76 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 1905 / 7768 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -4 6 0 2.195 0.21 6 8 0 2.068 0.46 -2 8 0 1.796 0.53 -2 4 0 1.655 0.31 -2 10 0 1.645 0.28 4 8 0 1.777 0.64 0 2 0 1.221 0.62 2 2 0 1.257 0.85 2 8 0 1.578 0.36 -4 8 0 1.407 0.80 2 10 0 1.419 0.64 0 8 0 1.295 0.64 0 10 0 1.348 0.37 2 6 0 1.329 0.47 6 10 0 1.221 0.49 -4 10 0 1.278 0.42 Expected value of Sigma-1 = 0.445 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 3 1 1.628 random phase 2 2 0 1.257 0 sigma-1 = 0.855 -4 8 0 1.407 0 sigma-1 = 0.801 -2 7 3 1.433 random phase -1 8 3 1.578 random phase -2 3 3 1.247 random phase 2 2 2 1.270 random phase 2 4 2 1.514 random phase 2 3 5 1.378 random phase -2 7 5 1.305 random phase -3 7 4 1.409 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 53 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 1956 / 30010 0.0 seconds CPU time STRUCTURE SOLUTION for 2008sjc0003 in I-4 Phase annealing cycle: 1 Beta = 0.08059 Ralpha 0.235 0.229 0.212 0.130 0.831 0.030 0.464 0.039 0.589 0.574 0.705 0.254 0.131 0.106 0.122 0.212 0.623 0.035 0.037 0.042 Nqual 0.268 0.042-0.386-0.316-0.077 0.113 0.256-0.305-0.068-0.251-0.150-0.250 0.007-0.004 0.063-0.036-0.031 0.435-0.385 0.205 Mabs 0.750 0.753 0.744 0.883 0.528 1.176 0.620 1.157 0.580 0.589 0.554 0.737 0.877 0.898 0.882 0.808 0.574 1.194 1.171 1.208 Phase annealing cycle: 2 Beta = 0.08954 Ralpha 0.265 0.278 0.255 0.139 0.773 0.026 0.655 0.024 0.771 0.725 0.907 0.252 0.138 0.138 0.136 0.235 0.756 0.021 0.025 0.029 Nqual -0.220-0.330-0.545-0.553-0.303-0.462-0.384-0.750-0.371-0.476-0.509-0.662-0.328-0.138-0.430-0.327-0.391 0.270-0.756-0.729 Mabs 0.716 0.714 0.717 0.845 0.540 1.104 0.563 1.087 0.538 0.550 0.515 0.737 0.844 0.849 0.832 0.771 0.544 1.127 1.101 1.131 Phase annealing cycle: 3 Beta = 0.09949 Ralpha 0.234 0.272 0.216 0.137 0.659 0.031 0.688 0.028 0.720 0.807 0.881 0.247 0.128 0.111 0.126 0.230 0.729 0.026 0.027 0.027 Nqual -0.133-0.422-0.507-0.407-0.534-0.719-0.562-0.738-0.557-0.612-0.464-0.570-0.359-0.262-0.446-0.447-0.341 0.246-0.694-0.721 Mabs 0.744 0.723 0.758 0.853 0.566 1.104 0.557 1.088 0.550 0.534 0.519 0.738 0.854 0.871 0.855 0.770 0.549 1.156 1.124 1.124 Phase annealing cycle: 4 Beta = 0.11055 Ralpha 0.234 0.268 0.218 0.145 0.516 0.029 0.528 0.033 0.588 0.575 0.753 0.235 0.131 0.112 0.124 0.217 0.656 0.022 0.025 0.039 Nqual -0.321-0.483-0.549-0.548-0.547-0.730-0.489-0.783-0.518-0.455-0.496-0.602-0.433-0.398-0.458-0.204-0.320-0.209-0.767-0.737 Mabs 0.755 0.728 0.760 0.842 0.602 1.101 0.600 1.121 0.582 0.588 0.543 0.757 0.853 0.872 0.863 0.792 0.566 1.140 1.102 1.110 Phase annealing cycle: 5 Beta = 0.12283 Ralpha 0.245 0.280 0.253 0.162 0.584 0.034 0.598 0.033 0.767 0.546 0.909 0.230 0.126 0.127 0.151 0.252 0.666 0.019 0.027 0.042 Nqual -0.609-0.426-0.541-0.398-0.532-0.731-0.520-0.760-0.523-0.363-0.510-0.674-0.346-0.380-0.554-0.281-0.311-0.446-0.765-0.718 Mabs 0.727 0.715 0.742 0.819 0.582 1.106 0.580 1.103 0.541 0.596 0.514 0.760 0.849 0.845 0.826 0.773 0.565 1.114 1.089 1.065 Phase annealing cycle: 6 Beta = 0.13648 Ralpha 0.214 0.249 0.200 0.125 0.525 0.030 0.445 0.036 0.617 0.469 0.695 0.246 0.112 0.103 0.132 0.225 0.496 0.023 0.032 0.035 Nqual -0.537-0.459-0.587-0.370-0.630-0.749-0.498-0.754-0.574-0.447-0.492-0.670-0.437-0.368-0.463-0.436-0.365-0.600-0.804-0.720 Mabs 0.755 0.742 0.785 0.861 0.602 1.111 0.626 1.103 0.576 0.621 0.556 0.748 0.868 0.880 0.855 0.792 0.614 1.115 1.117 1.110 Phase annealing cycle: 7 Beta = 0.15164 Ralpha 0.212 0.259 0.178 0.117 0.464 0.031 0.483 0.035 0.535 0.461 0.802 0.252 0.110 0.116 0.144 0.203 0.490 0.026 0.024 0.040 Nqual -0.513-0.458-0.527-0.318-0.641-0.738-0.559-0.746-0.496-0.549-0.462-0.700-0.240-0.452-0.395-0.451-0.421-0.762-0.749-0.695 Mabs 0.756 0.737 0.782 0.878 0.624 1.121 0.616 1.091 0.601 0.627 0.534 0.753 0.868 0.872 0.837 0.816 0.611 1.111 1.109 1.120 Phase annealing cycle: 8 Beta = 0.16849 Ralpha 0.197 0.249 0.170 0.106 0.420 0.031 0.409 0.037 0.458 0.376 0.673 0.228 0.094 0.109 0.129 0.209 0.414 0.029 0.031 0.036 Nqual -0.592-0.478-0.477-0.250-0.660-0.647-0.576-0.719-0.611-0.499-0.602-0.822-0.290-0.307-0.347-0.432-0.408-0.802-0.761-0.725 Mabs 0.772 0.748 0.806 0.884 0.635 1.113 0.641 1.092 0.634 0.661 0.562 0.770 0.889 0.886 0.863 0.819 0.640 1.111 1.117 1.097 Phase annealing cycle: 9 Beta = 0.18722 Ralpha 0.197 0.282 0.162 0.115 0.545 0.036 0.450 0.038 0.501 0.443 0.643 0.242 0.107 0.110 0.145 0.198 0.375 0.033 0.030 0.038 Nqual -0.608-0.403-0.522-0.374-0.708-0.757-0.565-0.706-0.607-0.538-0.604-0.617-0.422-0.466-0.491-0.476-0.344-0.799-0.698-0.650 Mabs 0.778 0.723 0.799 0.879 0.595 1.105 0.628 1.103 0.610 0.635 0.572 0.760 0.881 0.870 0.849 0.819 0.653 1.112 1.116 1.107 Phase annealing cycle: 10 Beta = 0.20802 Ralpha 0.172 0.266 0.172 0.108 0.469 0.046 0.369 0.035 0.409 0.376 0.578 0.225 0.106 0.102 0.134 0.178 0.369 0.026 0.038 0.033 Nqual -0.558-0.460-0.352-0.234-0.618-0.716-0.610-0.769-0.617-0.565-0.593-0.597-0.357-0.321-0.345-0.487-0.441-0.684-0.791-0.711 Mabs 0.805 0.737 0.806 0.881 0.620 1.107 0.664 1.096 0.644 0.662 0.589 0.777 0.896 0.885 0.854 0.837 0.660 1.115 1.110 1.112 Phase refinement cycle: 1 Ralpha 0.223 0.260 0.210 0.148 0.459 0.036 0.397 0.034 0.484 0.460 0.572 0.262 0.130 0.134 0.160 0.184 0.376 0.029 0.038 0.037 Nqual -0.619-0.486-0.512-0.381-0.519-0.720-0.592-0.613-0.621-0.444-0.419-0.551-0.277-0.262-0.446-0.377-0.348-0.758-0.709-0.695 Mabs 0.765 0.730 0.767 0.840 0.622 1.071 0.650 1.082 0.619 0.629 0.588 0.743 0.858 0.854 0.829 0.820 0.649 1.077 1.079 1.070 Phase refinement cycle: 2 Ralpha 0.167 0.204 0.164 0.121 0.312 0.042 0.298 0.033 0.379 0.302 0.392 0.198 0.110 0.117 0.128 0.138 0.247 0.036 0.040 0.045 Nqual -0.636-0.224-0.568-0.303-0.450-0.715-0.298-0.700-0.601-0.320-0.203-0.587-0.241-0.088-0.378-0.203-0.203-0.762-0.727-0.681 Mabs 0.830 0.793 0.827 0.897 0.694 1.120 0.708 1.137 0.665 0.708 0.653 0.801 0.902 0.899 0.886 0.897 0.728 1.139 1.135 1.113 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.174 -0.586 0.070 0.823 0.201 +++++ +++++ +++++ + 810089. 0.203 -0.154 -0.030 0.797 0.558 ---++ -++-- ----- + 1953293. 0.171 -0.623 0.070 0.820 0.187 +++++ +++++ +++++ + 1377857. 0.120 -0.257 0.668 0.894 0.362 ----+ +-+-+ ++-++ - 597829. 0.317 -0.513 0.276 0.692 0.373 -++-- +-+-- --+-+ - 891993. 0.042 -0.737 0.070 1.105 0.042 +++++ +++++ +++++ + 265661. 0.304 -0.229 0.054 0.706 0.575 -++-- --++- --+-- - 1328305. 0.030 -0.639 0.070 1.123 0.043 +++++ +++++ +++++ + 350069. 0.388 -0.588 -0.390 0.661 0.415 +++-+ --++- --+-- - 1750345. 0.299 -0.215 -0.171 0.706 0.585 -+-+- ----+ --++- + 363117. 0.379 -0.202 -0.184 0.662 0.679 +--++ +-+-- -+-+- + 1815585. 0.200 -0.601 0.563 0.796 0.222 -+--- +++-- +---+ - 689317. 0.109 -0.333 0.668 0.885 0.282 ----+ +-+-+ ++-++ - 1349433. 0.107 -0.169 0.668 0.899 0.444 ----+ +-+-+ ++-++ - 455709. 0.126 -0.427 0.668 0.884 0.230 ----+ +-+-+ ++-++ - 181393. 0.146 -0.199 0.070 0.878 0.449 +++++ +++++ +++++ + 906965. 0.203 -0.332 0.070 0.770 0.378 +++++ +++++ +++++ + 340521. 0.031 -0.658 0.070 1.130 0.040 +++++ +++++ +++++ + 1702605. 0.035 -0.699 0.070 1.117 0.038 +++++ +++++ +++++ + 124417. 0.041 -0.685 0.070 1.105 0.045 +++++ +++++ +++++ + 622085. 0.105 -0.275 0.668 0.895 0.331 ----+ +-+-+ ++-++ - 1013273. 0.044 -0.654 0.070 1.100 0.053 +++++ +++++ +++++ + 872061. 0.268 -0.529 0.326 0.722 0.317 -+--+ --+++ +---+ - 166001. 0.127 -0.462 0.668 0.883 0.209 ----+ +-+-+ ++-++ - 830005. 0.205 -0.416 -0.063 0.775 0.317 +-++- +-+-- +-+-+ + 2052873. 0.264 -0.400 0.668 0.713 0.387 ----+ +-+-+ ++-++ - 1875757. 0.034 -0.708 0.070 1.121 0.036 +++++ +++++ +++++ + 990177. 0.221 -0.777 0.453 0.775 0.221 -+--- +++-- ----+ - 756581. 0.122 -0.313 0.668 0.890 0.313 ----+ +-+-+ ++-++ - 1685753. 0.028 -0.720 0.070 1.134 0.029* +++++ +++++ +++++ + 40157. 0.227 -0.678 0.563 0.781 0.232 -+--- +++-- +---+ - 200785. 0.027 -0.676 0.070 1.117 0.032 +++++ +++++ +++++ + 1921125. 0.114 -0.306 0.668 0.881 0.311 ----+ +-+-+ ++-++ - 201889. 0.135 -0.313 0.668 0.876 0.326 ----+ +-+-+ ++-++ - 872901. 0.109 0.008 0.668 0.900 0.684 ----+ +-+-+ ++-++ - 1131949. 0.119 -0.367 0.668 0.891 0.266 ----+ +-+-+ ++-++ - 76845. 0.121 -0.307 0.668 0.891 0.317 ----+ +-+-+ ++-++ - 1757525. 0.128 -0.421 0.668 0.878 0.236 ----+ +-+-+ ++-++ - 1261365. 0.125 -0.267 0.668 0.885 0.358 ----+ +-+-+ ++-++ - 984441. 0.035 -0.681 0.070 1.117 0.040 +++++ +++++ +++++ + 1013441. 0.035 -0.671 0.070 1.132 0.042 +++++ +++++ +++++ + 854997. 0.036 -0.696 0.070 1.112 0.039 +++++ +++++ +++++ + 1132181. 0.035 -0.720 0.070 1.118 0.036 +++++ +++++ +++++ + 1465441. 0.031 -0.702 0.070 1.120 0.034 +++++ +++++ +++++ + 727901. 0.036 -0.727 0.070 1.119 0.037 +++++ +++++ +++++ + 1009445. 0.036 -0.616 0.070 1.126 0.054 +++++ +++++ +++++ + 303605. 0.033 -0.694 0.070 1.132 0.036 +++++ +++++ +++++ + 80681. 0.035 -0.721 0.070 1.119 0.035 +++++ +++++ +++++ + 1431645. 0.160 -0.534 0.070 0.849 0.206 +++++ +++++ +++++ + 139541. 0.112 -0.255 0.668 0.888 0.357 ----+ +-+-+ ++-++ - 1452657. 0.140 -0.407 0.070 0.879 0.258 +++++ +++++ +++++ + 1940961. 0.125 -0.375 0.668 0.892 0.266 ----+ +-+-+ ++-++ - 1387197. 0.150 -0.219 0.070 0.870 0.432 +++++ +++++ +++++ + 1773469. 0.134 -0.429 0.668 0.879 0.237 ----+ +-+-+ ++-++ - 1316197. 0.129 -0.340 0.668 0.885 0.297 ----+ +-+-+ ++-++ - 539541. 0.118 -0.309 0.668 0.889 0.313 ----+ +-+-+ ++-++ - 1433161. 0.130 -0.428 0.668 0.876 0.234 ----+ +-+-+ ++-++ - 905613. 0.124 -0.315 0.668 0.885 0.313 ----+ +-+-+ ++-++ - 289529. 0.119 -0.382 0.668 0.891 0.255 ----+ +-+-+ ++-++ - 866769. 0.115 -0.257 0.668 0.891 0.358 ----+ +-+-+ ++-++ - 322597. 0.120 -0.217 0.668 0.888 0.403 ----+ +-+-+ ++-++ - 874349. 0.037 -0.749 0.070 1.117 0.037 +++++ +++++ +++++ + 241721. 0.036 -0.717 0.070 1.114 0.037 +++++ +++++ +++++ + 719357. 0.033 -0.686 0.070 1.121 0.037 +++++ +++++ +++++ + 145257. 0.117 -0.314 0.668 0.883 0.308 ----+ +-+-+ ++-++ - 685525. 0.114 -0.266 0.668 0.889 0.348 ----+ +-+-+ ++-++ - 556725. 0.113 -0.301 0.668 0.890 0.315 ----+ +-+-+ ++-++ - 1175145. 0.124 -0.316 0.668 0.887 0.312 ----+ +-+-+ ++-++ - 18497. 0.121 -0.328 0.668 0.886 0.299 ----+ +-+-+ ++-++ - 1670001. 0.114 -0.148 0.668 0.895 0.476 ----+ +-+-+ ++-++ - 1804545. 0.121 -0.305 0.668 0.890 0.318 ----+ +-+-+ ++-++ - 1914297. 0.121 -0.286 0.668 0.885 0.336 ----+ +-+-+ ++-++ - 1335213. 0.033 -0.684 0.070 1.122 0.037 +++++ +++++ +++++ + 1379033. 0.037 -0.743 0.070 1.107 0.037 +++++ +++++ +++++ + 1330473. 0.033 -0.727 0.070 1.117 0.034 +++++ +++++ +++++ + 1250977. 0.031 -0.638 0.070 1.131 0.043 +++++ +++++ +++++ + 1182877. 0.041 -0.676 0.070 1.109 0.046 +++++ +++++ +++++ + 522161. 0.036 -0.751 0.070 1.122 0.036 +++++ +++++ +++++ + 1308801. 0.035 -0.717 0.070 1.116 0.036 +++++ +++++ +++++ + 235029. 0.034 -0.686 0.070 1.133 0.038 +++++ +++++ +++++ + 1756857. 0.123 -0.267 0.668 0.884 0.356 ----+ +-+-+ ++-++ - 1636105. 0.124 -0.441 0.668 0.885 0.220 ----+ +-+-+ ++-++ - 1663073. 0.120 -0.311 0.668 0.890 0.314 ----+ +-+-+ ++-++ - 825249. 0.111 -0.249 0.668 0.892 0.362 ----+ +-+-+ ++-++ - 1268097. 0.117 -0.247 0.668 0.888 0.371 ----+ +-+-+ ++-++ - 1978385. 0.118 -0.224 0.668 0.887 0.394 ----+ +-+-+ ++-++ - 761061. 0.116 -0.247 0.668 0.892 0.369 ----+ +-+-+ ++-++ - 875033. 0.120 -0.294 0.668 0.886 0.328 ----+ +-+-+ ++-++ - 1667133. 0.128 -0.346 0.668 0.883 0.291 ----+ +-+-+ ++-++ - 228133. 0.115 -0.307 0.668 0.884 0.311 ----+ +-+-+ ++-++ - 897861. 0.033 -0.745 0.070 1.124 0.033 +++++ +++++ +++++ + 246745. 0.035 -0.706 0.070 1.111 0.037 +++++ +++++ +++++ + 1092493. 0.035 -0.702 0.070 1.144 0.038 +++++ +++++ +++++ + 1475005. 0.035 -0.698 0.070 1.124 0.037 +++++ +++++ +++++ + 1708153. 0.032 -0.697 0.070 1.120 0.035 +++++ +++++ +++++ + 2044209. 0.035 -0.695 0.070 1.132 0.038 +++++ +++++ +++++ + 568129. 0.120 -0.220 0.668 0.892 0.401 ----+ +-+-+ ++-++ - 1252721. 0.120 -0.192 0.668 0.887 0.432 ----+ +-+-+ ++-++ - 2023965. 0.127 -0.354 0.668 0.882 0.285 ----+ +-+-+ ++-++ - 183361. 0.116 -0.384 0.668 0.896 0.250 ----+ +-+-+ ++-++ - 1027993. 0.118 -0.286 0.668 0.892 0.333 ----+ +-+-+ ++-++ - 367553. 0.127 -0.412 0.668 0.879 0.241 ----+ +-+-+ ++-++ - 916805. 0.116 -0.315 0.668 0.883 0.305 ----+ +-+-+ ++-++ - 1337385. 0.120 -0.205 0.668 0.884 0.417 ----+ +-+-+ ++-++ - 1973641. 0.034 -0.717 0.070 1.106 0.035 +++++ +++++ +++++ + 1903933. 0.044 -0.716 0.070 1.104 0.045 +++++ +++++ +++++ + 1810109. 0.037 -0.715 0.070 1.122 0.038 +++++ +++++ +++++ + 1731217. 0.036 -0.772 0.070 1.118 0.036 +++++ +++++ +++++ + 1952105. 0.035 -0.711 0.070 1.120 0.036 +++++ +++++ +++++ + 2001245. 0.035 -0.677 0.070 1.123 0.040 +++++ +++++ +++++ + 743493. 0.035 -0.679 0.070 1.117 0.040 +++++ +++++ +++++ + 434657. 0.036 -0.679 0.070 1.131 0.041 +++++ +++++ +++++ + 1165513. 0.029 -0.674 0.070 1.125 0.035 +++++ +++++ +++++ + 674961. 0.033 -0.709 0.070 1.123 0.034 +++++ +++++ +++++ + 1787709. 0.035 -0.672 0.070 1.125 0.041 +++++ +++++ +++++ + 861549. 0.032 -0.707 0.070 1.121 0.034 +++++ +++++ +++++ + 344325. 0.033 -0.692 0.070 1.132 0.036 +++++ +++++ +++++ + 738873. 0.037 -0.711 0.070 1.126 0.038 +++++ +++++ +++++ + 973853. 0.032 -0.714 0.070 1.126 0.033 +++++ +++++ +++++ + 417449. 0.033 -0.651 0.070 1.119 0.042 +++++ +++++ +++++ + 497905. 0.042 -0.707 0.070 1.107 0.044 +++++ +++++ +++++ + 113441. 0.033 -0.675 0.070 1.129 0.039 +++++ +++++ +++++ + 1525341. 0.034 -0.738 0.070 1.114 0.035 +++++ +++++ +++++ + 923369. 0.034 -0.702 0.070 1.119 0.036 +++++ +++++ +++++ + 1785369. 0.037 -0.706 0.070 1.111 0.039 +++++ +++++ +++++ + 1672841. 0.034 -0.692 0.070 1.124 0.038 +++++ +++++ +++++ + 219517. 0.032 -0.647 0.070 1.125 0.042 +++++ +++++ +++++ + 1597213. 0.034 -0.677 0.070 1.121 0.040 +++++ +++++ +++++ + 1071013. 0.039 -0.730 0.070 1.110 0.040 +++++ +++++ +++++ + 536277. 0.030 -0.661 0.070 1.119 0.038 +++++ +++++ +++++ + 1784977. 0.036 -0.689 0.070 1.116 0.040 +++++ +++++ +++++ + 1691073. 0.036 -0.702 0.070 1.109 0.038 +++++ +++++ +++++ + 1835121. 0.034 -0.687 0.070 1.116 0.038 +++++ +++++ +++++ + 502817. 0.041 -0.671 0.070 1.115 0.047 +++++ +++++ +++++ + 1725957. 0.041 -0.704 0.070 1.107 0.043 +++++ +++++ +++++ + 1935441. 0.036 -0.746 0.070 1.124 0.036 +++++ +++++ +++++ + 355657. 0.038 -0.688 0.070 1.115 0.041 +++++ +++++ +++++ + 892565. 0.042 -0.749 0.070 1.117 0.042 +++++ +++++ +++++ + 1589949. 0.037 -0.752 0.070 1.113 0.037 +++++ +++++ +++++ + 1097677. 0.043 -0.749 0.070 1.110 0.043 +++++ +++++ +++++ + 380585. 0.028 -0.652 0.070 1.135 0.038 +++++ +++++ +++++ + 830865. 0.037 -0.730 0.070 1.112 0.038 +++++ +++++ +++++ + 1154117. 0.033 -0.688 0.070 1.112 0.037 +++++ +++++ +++++ + 267325. 0.033 -0.686 0.070 1.113 0.037 +++++ +++++ +++++ + 242941. 0.037 -0.639 0.070 1.126 0.049 +++++ +++++ +++++ + 1958345. 0.035 -0.751 0.070 1.120 0.035 +++++ +++++ +++++ + 765277. 0.031 -0.714 0.070 1.132 0.032 +++++ +++++ +++++ + 1896577. 0.034 -0.710 0.070 1.112 0.036 +++++ +++++ +++++ + 459065. 0.031 -0.703 0.070 1.132 0.034 +++++ +++++ +++++ + 505421. 0.037 -0.726 0.070 1.114 0.038 +++++ +++++ +++++ + 2091693. 0.032 -0.659 0.070 1.121 0.040 +++++ +++++ +++++ + 1564337. 0.038 -0.733 0.070 1.118 0.038 +++++ +++++ +++++ + 312357. 0.037 -0.754 0.070 1.121 0.037 +++++ +++++ +++++ + 1632849. 0.028 -0.677 0.070 1.123 0.033 +++++ +++++ +++++ + 1677361. 0.031 -0.686 0.070 1.120 0.035 +++++ +++++ +++++ + 453557. 0.038 -0.747 0.070 1.113 0.038 +++++ +++++ +++++ + 1871777. 0.036 -0.733 0.070 1.114 0.036 +++++ +++++ +++++ + 366469. 0.035 -0.697 0.070 1.118 0.038 +++++ +++++ +++++ + 1321. 0.040 -0.681 0.070 1.108 0.045 +++++ +++++ +++++ + 773117. 0.039 -0.674 0.070 1.119 0.045 +++++ +++++ +++++ + 514685. 0.032 -0.669 0.070 1.117 0.038 +++++ +++++ +++++ + 654297. 0.035 -0.725 0.070 1.117 0.036 +++++ +++++ +++++ + 765197. 0.034 -0.715 0.070 1.117 0.035 +++++ +++++ +++++ + 1068605. 0.037 -0.738 0.070 1.114 0.037 +++++ +++++ +++++ + 167825. 0.035 -0.719 0.070 1.124 0.036 +++++ +++++ +++++ + 1830761. 0.041 -0.695 0.070 1.112 0.044 +++++ +++++ +++++ + 724641. 0.033 -0.713 0.070 1.121 0.035 +++++ +++++ +++++ + 1338809. 0.030 -0.667 0.070 1.121 0.037 +++++ +++++ +++++ + 266317. 0.036 -0.774 0.070 1.115 0.036 +++++ +++++ +++++ + 346197. 0.034 -0.686 0.070 1.123 0.038 +++++ +++++ +++++ + 141149. 0.039 -0.663 0.070 1.107 0.047 +++++ +++++ +++++ + 104893. 0.039 -0.685 0.070 1.118 0.043 +++++ +++++ +++++ + 1192761. 0.036 -0.744 0.070 1.118 0.036 +++++ +++++ +++++ + 925357. 0.035 -0.726 0.070 1.112 0.036 +++++ +++++ +++++ + 634913. 0.035 -0.686 0.070 1.119 0.039 +++++ +++++ +++++ + 832129. 0.034 -0.703 0.070 1.116 0.036 +++++ +++++ +++++ + 1541629. 0.039 -0.738 0.070 1.122 0.039 +++++ +++++ +++++ + 392533. 0.033 -0.614 0.070 1.130 0.052 +++++ +++++ +++++ + 1416689. 0.044 -0.697 0.070 1.089 0.047 +++++ +++++ +++++ + 1865169. 0.035 -0.678 0.070 1.124 0.040 +++++ +++++ +++++ + 929481. 0.035 -0.745 0.070 1.119 0.035 +++++ +++++ +++++ + 898941. 0.038 -0.729 0.070 1.120 0.039 +++++ +++++ +++++ + 546413. 0.035 -0.686 0.070 1.130 0.039 +++++ +++++ +++++ + 711265. 0.037 -0.706 0.070 1.118 0.039 +++++ +++++ +++++ + 267677. 0.031 -0.624 0.070 1.137 0.047 +++++ +++++ +++++ + 1972485. 0.038 -0.686 0.070 1.113 0.042 +++++ +++++ +++++ + 2023385. 0.033 -0.680 0.070 1.126 0.038 +++++ +++++ +++++ + 950901. 0.042 -0.706 0.070 1.118 0.044 +++++ +++++ +++++ + 1507685. 0.029 -0.725 0.070 1.126 0.030 +++++ +++++ +++++ + 1234897. 0.036 -0.719 0.070 1.114 0.037 +++++ +++++ +++++ + 730113. 0.038 -0.739 0.070 1.102 0.038 +++++ +++++ +++++ + 1475609. 0.035 -0.676 0.070 1.122 0.040 +++++ +++++ +++++ + 1725329. 0.032 -0.730 0.070 1.116 0.033 +++++ +++++ +++++ + 1459173. 0.038 -0.714 0.070 1.106 0.040 +++++ +++++ +++++ + 1731257. 0.040 -0.680 0.070 1.114 0.045 +++++ +++++ +++++ + 1473817. 0.035 -0.732 0.070 1.120 0.035 +++++ +++++ +++++ + 745625. 0.038 -0.708 0.070 1.123 0.040 +++++ +++++ +++++ + 1756621. 0.034 -0.704 0.070 1.126 0.036 +++++ +++++ +++++ + 238037. 0.036 -0.714 0.070 1.122 0.037 +++++ +++++ +++++ + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 96 0.040 - 0.060 34 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 2 0.200 - 0.220 6 0.220 - 0.240 8 0.240 - 0.260 10 0.260 - 0.280 2 0.280 - 0.300 9 0.300 - 0.320 21 0.320 - 0.340 10 0.340 - 0.360 10 0.360 - 0.380 12 0.380 - 0.400 3 0.400 - 0.420 8 0.420 - 0.440 3 0.440 - 0.460 2 0.460 - 0.480 3 0.480 - 0.500 1 0.500 - 0.520 4 0.520 - 0.540 0 0.540 - 0.560 2 0.560 - 0.580 1 0.580 - 0.600 2 0.600 - 9.999 7 256. Phase sets refined - best is code 1685753. with CFOM = 0.0292 0.8 seconds CPU time Tangent expanded to 224 out of 224 E greater than 1.200 Highest memory used = 1046 / 2098 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 10 GRID -3.571 -2 -1 3.571 2 1 E-Fourier for 2008sjc0003 in I-4 Maximum = 842.29, minimum = -120.86 highest memory used = 8698 / 6847 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CU1 0.5000 0.5000 0.0000 0.2500 842.3 CU2 0.5000 0.0000 0.2500 0.2500 697.7 Peak list optimization RE = 0.243 for 10 surviving atoms and 224 E-values Highest memory used = 1513 / 2016 0.0 seconds CPU time E-Fourier for 2008sjc0003 in I-4 Maximum = 824.48, minimum = -130.72 highest memory used = 8714 / 6847 0.0 seconds CPU time Peak list optimization RE = 0.211 for 9 surviving atoms and 224 E-values Highest memory used = 1529 / 2016 0.0 seconds CPU time E-Fourier for 2008sjc0003 in I-4 Maximum = 824.19, minimum = -98.94 highest memory used = 8714 / 6847 0.0 seconds CPU time Molecule 1 scale 0.793 inches = 2.013 cm per Angstrom 7 8 2 11 1 8 11 2 CU1 7 8 11 7 2 2 11 6 9 8 7 5 12 14 12 14 13 3 4 10 10 13 3 13 CU2 10 3 3 10 13 Atom Peak x y z SOF Height Distances and Angles CU1 0. 0.5000 0.5000 0.0000 0.250 3.31 0 2 2.022 0 7 2.986 22.9 0 8 2.891 22.9 45.8 0 11 1.499 121.5 144.1 98.6 1 1 3.457 126.2 112.1 134.8 89.2 2 2 2.022 107.5 118.5 95.0 59.6 126.2 3 2 2.022 110.5 119.1 98.4 51.0 53.8 110.5 4 2 2.022 110.5 87.6 133.4 127.8 53.8 110.5 107.5 9 7 2.986 118.5 135.9 99.7 36.9 112.1 22.9 87.6 119.1 10 7 2.986 87.6 98.1 76.7 62.3 67.9 119.1 22.9 118.5 98.1 11 7 2.986 119.1 98.1 139.4 117.1 67.9 87.6 118.5 22.9 98.1 135.9 12 8 2.891 95.0 99.7 90.4 82.5 134.8 22.9 133.4 98.4 45.8 139.4 76.7 13 8 2.891 133.4 139.4 119.8 45.2 45.2 98.4 22.9 95.0 76.7 45.8 99.7 14 8 2.891 98.4 76.7 119.8 133.3 45.2 133.4 95.0 22.9 139.4 99.7 45.8 18 11 1.499 59.6 36.9 82.5 178.4 89.2 121.5 127.8 51.0 144.1 117.1 62.3 19 11 1.499 127.8 117.1 133.3 90.0 90.8 51.0 121.5 59.6 62.3 144.1 36.9 20 11 1.499 51.0 62.3 45.2 90.0 90.8 127.8 59.6 121.5 117.1 36.9 144.1 CU2 0. 0.5000 0.0000 0.2500 0.250 3.38 0 3 1.634 0 10 1.993 51.4 0 13 2.864 36.3 87.1 5 3 1.634 178.9 129.5 143.0 6 3 1.634 90.0 120.1 62.2 90.0 7 3 1.634 90.0 59.2 118.2 90.0 178.9 8 4 3.457 90.6 54.0 111.6 90.6 89.4 89.4 15 10 1.993 129.5 107.9 119.0 51.4 59.2 120.1 54.0 16 10 1.993 59.2 110.3 23.1 120.1 51.4 129.5 126.0 110.3 17 10 1.993 120.1 110.3 119.1 59.2 129.5 51.4 126.0 110.3 107.9 22 13 2.864 143.0 119.0 136.7 36.3 118.2 62.2 111.6 87.1 119.1 23.1 23 13 2.864 118.2 119.1 97.8 62.2 36.3 143.0 68.4 23.1 87.1 119.0 97.8 24 13 2.864 62.2 23.1 97.8 118.2 143.0 36.3 68.4 119.1 119.0 87.1 97.8 2 183. 0.6076 0.4261 0.1729 1.000 2.26 0 CU1 2.022 0 7 1.370 122.2 0 8 1.295 119.6 118.2 18 11 1.808 45.6 76.7 164.9 20 11 1.587 47.2 126.8 94.1 77.0 3 171. 0.4622 0.1251 0.2523 1.000 3.18 0 CU2 1.634 0 10 1.605 75.9 0 13 1.825 111.7 166.3 16 10 1.818 70.3 145.6 41.6 5 141. 0.7545 0.3276 0.4226 1.000 0.76 0 6 1.325 0 9 1.811 33.9 0 12 1.411 119.3 111.9 6 137. 0.7885 0.4008 0.2982 1.000 1.06 0 5 1.325 0 7 1.437 119.8 0 9 1.026 100.0 78.2 7 134. 0.7149 0.4471 0.1622 1.000 1.87 0 CU1 2.986 0 2 1.370 35.0 0 6 1.437 155.6 121.0 0 9 1.586 142.7 121.0 39.3 18 11 2.002 26.7 61.5 170.9 148.7 8 124. 0.5753 0.3543 0.2947 1.000 1.97 0 CU1 2.891 0 2 1.295 37.5 0 12 1.428 160.8 123.4 0 13 2.012 141.9 157.6 55.4 9 110. 0.8003 0.3537 0.1787 1.000 1.72 0 5 1.811 0 6 1.026 46.1 0 7 1.586 89.2 62.5 0 14 1.401 84.6 126.6 151.0 10 105. 0.3936 0.0728 0.0803 1.000 4.41 0 CU2 1.993 0 3 1.605 52.7 7 3 1.818 50.5 84.7 24 13 1.295 119.6 122.8 69.5 11 101. 0.3847 0.4671 -0.0030 1.000 3.83 0 CU1 1.499 2 2 1.808 74.7 3 2 1.587 81.8 156.1 9 7 2.002 116.3 41.8 160.1 12 101. 0.6448 0.3012 0.4276 1.000 1.21 0 5 1.411 0 8 1.428 117.8 0 13 1.680 148.0 80.2 25 14 1.855 84.8 149.3 90.7 13 88. 0.5499 0.2070 0.4027 1.000 1.92 0 CU2 2.864 0 3 1.825 32.0 0 8 2.012 136.4 113.4 0 12 1.680 145.5 151.1 44.4 16 10 1.295 37.2 68.9 152.5 121.0 14 85. 0.8269 0.2448 0.1775 1.000 1.92 0 9 1.401 21 12 1.855 110.6 Atom Code x y z Height Symmetry transformation 1 1 0.5000 0.5000 -0.5000 5.76 0.5000+X 0.5000+Y -0.5000+Z 2 2 0.3924 0.5739 0.1729 2.66 1.0000-X 1.0000-Y 0.0000+Z 2 3 0.4261 0.3924 -0.1729 4.70 0.0000+Y 1.0000-X 0.0000-Z 2 4 0.5739 0.6076 -0.1729 3.61 1.0000-Y 0.0000+X 0.0000-Z 3 5 0.5378 -0.1251 0.2523 3.56 1.0000-X 0.0000-Y 0.0000+Z 3 6 0.6251 0.0378 0.2477 2.84 0.5000+Y 0.5000-X 0.5000-Z 3 7 0.3749 -0.0378 0.2477 3.95 0.5000-Y -0.5000+X 0.5000-Z 4 8 0.5000 0.0000 -0.2500 5.83 0.5000+X -0.5000+Y -0.5000+Z 7 9 0.2851 0.5529 0.1622 3.16 1.0000-X 1.0000-Y 0.0000+Z 7 10 0.4471 0.2851 -0.1622 4.85 0.0000+Y 1.0000-X 0.0000-Z 7 11 0.5529 0.7149 -0.1622 3.35 1.0000-Y 0.0000+X 0.0000-Z 8 12 0.4247 0.6457 0.2947 1.76 1.0000-X 1.0000-Y 0.0000+Z 8 13 0.3543 0.4247 -0.2947 5.47 0.0000+Y 1.0000-X 0.0000-Z 8 14 0.6457 0.5753 -0.2947 4.03 1.0000-Y 0.0000+X 0.0000-Z 10 15 0.6064 -0.0728 0.0803 4.02 1.0000-X 0.0000-Y 0.0000+Z 10 16 0.5728 0.1064 0.4197 2.01 0.5000+Y 0.5000-X 0.5000-Z 10 17 0.4272 -0.1064 0.4197 3.09 0.5000-Y -0.5000+X 0.5000-Z 11 18 0.6153 0.5329 -0.0030 2.82 1.0000-X 1.0000-Y 0.0000+Z 11 19 0.4671 0.6153 0.0030 3.11 0.0000+Y 1.0000-X 0.0000-Z 11 20 0.5329 0.3847 0.0030 3.47 1.0000-Y 0.0000+X 0.0000-Z 12 21 0.8552 0.1988 -0.0724 3.16 1.5000-X 0.5000-Y -0.5000+Z 13 22 0.4501 -0.2070 0.4027 3.35 1.0000-X 0.0000-Y 0.0000+Z 13 23 0.7070 -0.0499 0.0973 3.51 0.5000+Y 0.5000-X 0.5000-Z 13 24 0.2930 0.0499 0.0973 4.75 0.5000-Y -0.5000+X 0.5000-Z 14 25 0.6731 0.2552 0.6775 0.00 1.5000-X 0.5000-Y 0.5000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 1 183. 0.0000 0.0000 0.0000 0.250 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 4 145. 0.0000 0.5000 0.2500 0.250 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008sjc0003 finished at 18:38:42 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++