+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0176 started at 06:12:11 on 04 Mar 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0176 in P2(1)/c CELL 0.71073 3.9246 16.0687 17.4699 90.000 90.825 90.000 ZERR 2.00 0.0001 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H S UNIT 52 24 16 V = 1101.59 At vol = 16.2 F(000) = 592.0 mu = 0.83 mm-1 Max single Patterson vector = 42.7 cell wt = 1161.67 rho = 1.751 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 14475 Reflections read, of which 341 rejected Maximum h, k, l and 2-Theta = 5. 20. 22. 55.03 2511 Unique reflections, of which 2236 observed R(int) = 0.0488 R(sigma) = 0.0422 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. 17. 51. 58. 104. 102. 71. 98. 144. 196. 264. 409. 518. N(measured) 3. 17. 51. 59. 104. 104. 73. 98. 152. 202. 272. 448. 649. N(theory) 8. 17. 51. 59. 104. 104. 73. 98. 152. 202. 272. 448. 649. 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 = 5434 / 12555 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 661 568 506 444 373 307 257 209 174 149 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.935 0.951 0.944 1.026 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0176 in P2(1)/c 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 142 mtpr 40 mnqr 10 TREF np 256. nE 225 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -24 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 142 Reflections and 1370. unique TPR for phase annealing 225 Phases refined using 4024. unique TPR 281 Reflections and 5714. unique TPR for R(alpha) 0.0 seconds CPU time 2387 Unique negative quartets found, 1472 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 3973 / 27524 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 12 0 2.860 0.00 -2 0 4 2.096 0.66 -2 12 4 3.112 0.38 2 8 8 3.002 0.40 0 0 12 2.364 0.00 2 4 14 2.916 0.93 0 8 12 2.533 0.42 -2 8 6 2.297 0.49 0 0 14 1.894 0.29 0 4 12 1.785 0.47 2 12 4 2.203 0.46 -2 8 8 1.806 0.47 -2 8 4 1.856 0.43 -2 2 4 1.834 0.71 2 0 4 1.443 0.05 2 8 0 1.931 0.58 0 0 4 1.292 0.28 2 4 8 1.386 0.45 2 2 10 1.959 0.43 0 4 10 1.306 0.45 0 0 10 1.261 0.62 2 4 0 1.235 0.54 0 0 16 1.573 0.17 2 8 6 1.231 0.45 Expected value of Sigma-1 = 0.912 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 6 3 2.978 random phase 0 12 0 2.860 180 sigma-1 = 0.000 -2 1 3 2.847 random phase -1 2 3 2.140 random phase 1 3 3 2.315 random phase 0 0 12 2.364 180 sigma-1 = 0.000 2 4 14 2.916 0 sigma-1 = 0.928 2 3 2 2.404 random phase 1 1 2 2.185 random phase -1 1 2 1.969 random phase 1 3 4 1.782 random phase -2 1 4 1.938 random phase 0 3 1 1.666 random phase 1 2 12 2.130 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 258 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6975 / 65987 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0176 in P2(1)/c Phase annealing cycle: 1 Beta = 0.05548 Ralpha 0.349 0.038 0.149 0.128 0.468 0.120 0.568 0.116 0.103 0.109 0.026 0.400 0.351 0.037 0.108 0.143 0.119 0.528 0.100 0.114 Nqual 0.349 0.041-0.390-0.757-0.170-0.233-0.392 0.004-0.804 0.166-0.937-0.356-0.307 0.322-0.667-0.560 0.405-0.675-0.648 0.337 Mabs 0.689 1.173 0.875 0.864 0.636 0.855 0.594 0.898 0.891 0.914 1.128 0.664 0.687 1.211 0.889 0.868 0.881 0.610 0.910 0.903 Phase annealing cycle: 2 Beta = 0.06165 Ralpha 0.121 0.044 0.129 0.091 0.366 0.088 0.491 0.131 0.090 0.102 0.036 0.383 0.162 0.043 0.093 0.119 0.089 0.409 0.088 0.092 Nqual 0.380 0.111-0.434-0.765-0.370-0.717-0.395-0.206-0.747 0.176-0.986-0.432-0.549 0.113-0.705-0.496 0.319-0.788-0.655 0.269 Mabs 0.883 1.240 0.908 0.934 0.682 0.933 0.628 0.888 0.942 0.927 1.197 0.680 0.845 1.236 0.939 0.921 0.945 0.669 0.949 0.946 Phase annealing cycle: 3 Beta = 0.06850 Ralpha 0.089 0.044 0.124 0.093 0.344 0.087 0.446 0.105 0.088 0.099 0.036 0.374 0.127 0.044 0.090 0.119 0.093 0.426 0.090 0.087 Nqual 0.322 0.111-0.581-0.729-0.330-0.657-0.218 0.051-0.692 0.296-0.996-0.448-0.290 0.111-0.742-0.619 0.381-0.717-0.742 0.362 Mabs 0.939 1.240 0.905 0.937 0.699 0.954 0.644 0.924 0.953 0.936 1.198 0.683 0.890 1.240 0.949 0.917 0.951 0.664 0.949 0.959 Phase annealing cycle: 4 Beta = 0.07611 Ralpha 0.089 0.044 0.124 0.088 0.337 0.092 0.443 0.093 0.088 0.088 0.036 0.383 0.120 0.044 0.088 0.121 0.090 0.413 0.088 0.098 Nqual 0.322 0.111-0.507-0.672-0.433-0.720-0.288 0.357-0.672 0.372-0.996-0.528-0.285 0.111-0.692-0.549 0.372-0.586-0.672 0.313 Mabs 0.939 1.240 0.903 0.953 0.697 0.948 0.644 0.944 0.953 0.958 1.198 0.679 0.906 1.240 0.953 0.912 0.956 0.677 0.953 0.941 Phase annealing cycle: 5 Beta = 0.08457 Ralpha 0.089 0.044 0.118 0.088 0.358 0.082 0.444 0.090 0.088 0.093 0.036 0.392 0.126 0.044 0.088 0.121 0.090 0.424 0.088 0.090 Nqual 0.322 0.111-0.434-0.702-0.527-0.666-0.263 0.372-0.702 0.381-0.996-0.609-0.282 0.111-0.692-0.453 0.372-0.554-0.702 0.372 Mabs 0.939 1.240 0.918 0.953 0.686 0.958 0.643 0.956 0.953 0.951 1.198 0.673 0.913 1.240 0.953 0.922 0.956 0.675 0.953 0.956 Phase annealing cycle: 6 Beta = 0.09396 Ralpha 0.089 0.044 0.125 0.093 0.338 0.088 0.420 0.088 0.090 0.090 0.036 0.368 0.120 0.044 0.088 0.122 0.090 0.399 0.090 0.090 Nqual 0.322 0.111-0.434-0.742-0.403-0.672-0.200 0.372-0.742 0.372-0.996-0.281-0.289 0.111-0.692-0.570 0.372-0.523-0.742 0.372 Mabs 0.939 1.240 0.906 0.947 0.697 0.953 0.655 0.958 0.949 0.956 1.198 0.682 0.917 1.240 0.953 0.913 0.956 0.683 0.949 0.956 Phase annealing cycle: 7 Beta = 0.10440 Ralpha 0.089 0.044 0.123 0.090 0.350 0.086 0.438 0.093 0.088 0.090 0.036 0.296 0.119 0.044 0.088 0.127 0.090 0.419 0.088 0.090 Nqual 0.322 0.111-0.488-0.742-0.479-0.683-0.421 0.381-0.692 0.372-0.996 0.053-0.133 0.111-0.672-0.640 0.372-0.656-0.672 0.372 Mabs 0.939 1.240 0.908 0.949 0.692 0.957 0.647 0.951 0.953 0.956 1.198 0.726 0.925 1.240 0.953 0.904 0.956 0.672 0.953 0.956 Phase annealing cycle: 8 Beta = 0.11601 Ralpha 0.089 0.044 0.118 0.090 0.351 0.083 0.453 0.090 0.088 0.090 0.036 0.284 0.117 0.044 0.085 0.126 0.090 0.409 0.085 0.090 Nqual 0.322 0.111-0.440-0.692-0.431-0.671-0.425 0.372-0.692 0.372-0.996 0.044-0.140 0.111-0.682-0.604 0.372-0.595-0.682 0.372 Mabs 0.939 1.240 0.914 0.951 0.693 0.958 0.643 0.956 0.953 0.956 1.198 0.731 0.923 1.240 0.955 0.907 0.956 0.676 0.955 0.956 Phase annealing cycle: 9 Beta = 0.12889 Ralpha 0.089 0.044 0.120 0.093 0.357 0.086 0.438 0.090 0.088 0.088 0.036 0.304 0.123 0.044 0.084 0.127 0.090 0.402 0.085 0.088 Nqual 0.322 0.111-0.441-0.742-0.523-0.699-0.421 0.372-0.672 0.372-0.996-0.054-0.201 0.111-0.686-0.605 0.372-0.607-0.702 0.372 Mabs 0.939 1.240 0.912 0.947 0.691 0.954 0.647 0.956 0.953 0.958 1.198 0.721 0.920 1.240 0.958 0.905 0.956 0.677 0.955 0.958 Phase annealing cycle: 10 Beta = 0.14322 Ralpha 0.089 0.044 0.120 0.090 0.348 0.086 0.453 0.090 0.085 0.093 0.036 0.309 0.121 0.044 0.087 0.123 0.090 0.411 0.088 0.093 Nqual 0.322 0.111-0.415-0.742-0.535-0.699-0.425 0.372-0.682 0.381-0.996-0.157-0.076 0.111-0.695-0.619 0.372-0.636-0.692 0.381 Mabs 0.939 1.240 0.917 0.949 0.693 0.954 0.643 0.956 0.955 0.951 1.198 0.717 0.923 1.240 0.950 0.912 0.956 0.676 0.953 0.951 Phase refinement cycle: 1 Ralpha 0.515 0.096 0.590 0.566 1.333 0.571 1.952 0.512 0.561 0.512 0.108 1.161 0.428 0.096 0.561 0.580 0.512 1.431 0.566 0.512 Nqual 0.232 0.014-0.453-0.573-0.662-0.573-0.312 0.301-0.563 0.301-0.992-0.053-0.041 0.014-0.563-0.552 0.301-0.591-0.573 0.301 Mabs 0.601 0.828 0.582 0.586 0.455 0.584 0.398 0.603 0.587 0.603 0.798 0.477 0.632 0.828 0.587 0.586 0.603 0.442 0.586 0.603 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.157 0.095 0.835 0.831 1.249 -+-+- -+++- +-++- ++--+ +--- 810089. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1953293. 0.184 -0.722 0.672 0.814 0.236 -+-++ ++++- +-++- +--+- +--+ 1377857. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 597829. 0.380 -0.816 0.657 0.677 0.398 --+-+ +++-- ++--- +-++- +--- 891993. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 265661. 0.837 -0.556 0.896 0.528 0.992 --+-- ++--- +-+-- --++- ++-+ 1328305. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 350069. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1750345. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 363117. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1815585. 0.353 -0.272 0.742 0.694 0.812 --++- +--+- -+--+ ---++ -+++ 689317. 0.119 -0.554 0.760 0.941 0.276 --++- --+++ ++--- +---+ --+- 1349433. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 455709. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 181393. 0.173 -0.698 0.532 0.832 0.237 -+-++ ++--- -++++ -+-++ -++- 906965. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 340521. 0.451 -0.706 0.626 0.653 0.510 --+++ ++-+- ++--- ----- ++-+ 1702605. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 124417. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 622085. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 1013273. 0.119 -0.413 0.760 0.956 0.407 --++- --+++ ++--- +---+ --+- 872061. 0.113 -0.061 0.739 0.973 0.902 --++- ----+ ----+ -+--- ++-+ 166001. 0.471 -0.968 0.889 0.641 0.471 --+-- ++-+- ++--- --+-- ++-- 830005. 0.825 -0.669 0.546 0.531 0.904 --+++ +--++ --+-+ +---- ---- 2052873. 0.458 -0.581 0.857 0.634 0.595 --+-- +++-- -++++ +-+-- +--- 1875757. 0.119 -0.413 0.760 0.956 0.407 --++- --+++ ++--- +---+ --+- 990177. 0.239 -0.650 0.742 0.759 0.329 -+-+- -+--- -++++ ---+- -+++ 756581. 0.410 -0.548 0.861 0.661 0.572 --++- +-+++ +---- ++-+- +--- 1685753. 0.179 0.151 0.841 0.825 1.390 -+-+- -+++- +--+- ++-+- +--- 40157. 0.502 -0.876 0.633 0.628 0.508 --+-+ +++-- +---- ++++- +--- 200785. 0.113 -0.061 0.739 0.973 0.902 --++- ----+ ----+ -+--- ++-+ 1065297. 0.239 -0.650 0.742 0.759 0.329 -+-+- -+--- -++++ ---+- -+++ 852921. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1890781. 0.173 -0.698 0.532 0.832 0.237 -+-++ ++--- -++++ -+-++ -++- 1261365. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1298669. 0.199 -0.819 0.672 0.796 0.216 -+-++ ++++- +-++- +--+- +--+ 351505. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 984441. 0.199 -0.683 0.821 0.786 0.271 -+-+- ++--- -+-++ ----+ -+++ 93977. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1484681. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1013441. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1219837. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 201889. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1518025. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 384225. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1009445. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1904881. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 644529. 0.113 -0.061 0.739 0.973 0.902 --++- ----+ ----+ -+--- ++-+ 322597. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 813081. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 905613. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 241721. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 866769. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 783749. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 982577. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 946769. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 697705. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1208605. 0.199 -0.683 0.821 0.786 0.271 -+-+- ++--- -+-++ ----+ -+++ 177441. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1612985. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1482665. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 139541. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 719357. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 137105. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1182877. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1262745. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 435857. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1681421. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 252549. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1621645. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 2058549. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1305297. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 921393. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 726285. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 145257. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1923045. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 608089. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 412661. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 701985. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 180861. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1617613. 0.119 -0.413 0.760 0.956 0.407 --++- --+++ ++--- +---+ --+- 49349. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1503317. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1292929. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 295001. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 760785. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1288373. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1981097. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1828293. 0.113 -0.061 0.739 0.973 0.902 --++- ----+ ----+ -+--- ++-+ 1268161. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 465057. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 875033. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 825249. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1541353. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1233725. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 571681. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 76133. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 745257. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1559293. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1233589. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1404549. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 65721. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 661937. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1764653. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 852005. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1467493. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 328605. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1046009. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1229737. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 875533. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1617617. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 344325. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1887409. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 1492977. 0.209 -0.651 0.821 0.777 0.298 -+-+- ++--- -+-++ ----+ -+++ 563281. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 1049361. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 742597. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 2038433. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1277653. 0.066 -0.175 0.904 1.206 0.666 -+--- +--++ ++++- -+++- ++-+ 417449. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 323073. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 77765. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1849477. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 549937. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1975137. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1097585. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 170761. 0.048 -0.998 0.835 1.154 0.048* -+--- +-+-+ --+++ +-+-+ --+- 446637. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1478421. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 39769. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 776821. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1756049. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 394261. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1935441. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1523493. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 437537. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 894745. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 338589. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1089561. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 437793. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1253501. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 837769. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 2057037. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1155833. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1411785. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1872789. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 126157. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 767469. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1425845. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1896577. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1359689. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 282357. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 6713. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 551517. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 503585. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1331585. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1766257. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 339573. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1549301. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 34965. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 284213. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 266317. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1730985. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1148721. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 100717. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1768433. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1864081. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1613753. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 687017. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1222961. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1898541. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1192761. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 458897. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 898941. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 546413. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 795965. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 440409. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1862793. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1416689. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 392533. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1875181. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1603357. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1814097. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 5965. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1467225. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1083621. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 902209. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 90077. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 343989. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1980141. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1320665. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1661665. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- 1972485. 0.048 -0.998 0.835 1.154 0.048 -+--- +-+-+ --+++ +-+-+ --+- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 118 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 3 0.220 - 0.240 7 0.240 - 0.260 0 0.260 - 0.280 4 0.280 - 0.300 40 0.300 - 0.320 0 0.320 - 0.340 8 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 1 0.400 - 0.420 7 0.420 - 0.440 0 0.440 - 0.460 1 0.460 - 0.480 1 0.480 - 0.500 0 0.500 - 0.520 2 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 1 0.600 - 9.999 62 256. Phase sets refined - best is code 170761. with CFOM = 0.0476 0.3 seconds CPU time Tangent expanded to 661 out of 661 E greater than 1.200 Highest memory used = 2765 / 3877 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 11 GRID -6.250 -2 -1 6.250 2 1 E-Fourier for 2008src0176 in P2(1)/c Maximum = 381.64, minimum = -79.91 highest memory used = 8749 / 13387 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.3309 0.6332 0.1284 1.0000 381.6 S2 0.0317 0.1282 0.0405 1.0000 366.2 S3 0.2200 0.9650 0.1102 1.0000 341.6 S4 0.3010 0.3122 0.0513 1.0000 213.6 Peak list optimization RE = 0.184 for 17 surviving atoms and 661 E-values Highest memory used = 1564 / 5949 0.0 seconds CPU time E-Fourier for 2008src0176 in P2(1)/c Maximum = 382.67, minimum = -89.24 highest memory used = 8781 / 13387 0.0 seconds CPU time Peak list optimization RE = 0.192 for 16 surviving atoms and 661 E-values Highest memory used = 1596 / 5949 0.0 seconds CPU time E-Fourier for 2008src0176 in P2(1)/c Maximum = 387.58, minimum = -68.72 highest memory used = 8781 / 13387 0.0 seconds CPU time Molecule 1 scale 0.562 inches = 1.426 cm per Angstrom S2 S3 6 14 S2 19 23 S3 20 20 23 19 15 15 6 23 14 20 S3 S1 6 19 S2 16 S4 2 S2 11 S4 21 7 5 24 10 12 18 22 18 3 13 4 24 1 17 S1 8 9 1*4 14 S3 S2 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.3309 0.6332 0.1284 1.000 2.15 0 3 1.761 0 4 2.555 29.6 0 7 2.859 23.8 53.4 0 8 2.647 62.4 33.0 86.2 0 9 1.740 90.1 60.7 113.9 27.7 0 14 2.462 111.3 81.8 134.7 49.9 23.9 0 17 1.230 49.7 51.6 59.0 62.0 78.3 100.5 0 21 3.040 57.6 87.0 34.5 118.9 145.5 168.8 71.5 16 18 3.186 146.3 174.3 122.9 149.7 122.4 102.3 123.2 88.8 24 24 3.243 140.9 157.1 121.6 139.9 116.8 102.0 105.7 87.9 18.4 S2 0. 0.9683 0.6282 0.4595 1.000 2.30 0 S3 2.980 0 S4 3.145 136.2 0 2 2.718 36.9 102.7 0 5 2.769 88.9 55.0 52.0 0 6 1.743 32.3 157.8 69.2 121.2 0 10 3.067 117.2 30.6 80.3 28.4 149.5 0 11 1.820 63.2 78.9 26.3 25.8 95.4 54.1 0 19 2.713 42.4 104.2 50.3 85.1 54.4 105.1 67.3 0 20 1.820 65.1 148.2 102.0 153.9 32.8 177.5 128.1 77.2 0 23 3.181 21.0 139.0 54.5 105.1 20.5 132.1 80.3 34.8 50.4 6 S3 3.174 89.8 126.5 126.7 178.5 57.5 153.0 152.9 94.3 24.7 73.7 11 6 2.709 55.9 153.4 92.8 144.8 23.6 173.1 119.0 69.5 9.3 41.2 33.9 13 14 2.936 148.3 71.8 174.6 122.8 116.0 94.4 148.5 130.8 83.3 130.1 58.6 14 15 2.658 105.4 81.2 122.7 124.2 86.1 110.9 129.0 73.1 68.7 85.1 56.8 17 19 2.301 62.8 149.4 83.6 113.8 52.3 126.3 98.5 102.7 53.5 68.7 65.1 20 20 2.699 34.4 157.3 71.3 123.3 2.4 151.6 97.6 54.7 30.8 21.5 55.4 21 23 2.407 89.4 132.8 124.4 161.7 58.8 148.9 146.9 105.6 28.8 78.2 17.6 22 23 3.251 72.6 95.7 88.0 110.3 64.1 115.5 101.1 37.8 65.6 54.7 69.8 S3 0. 0.7800 0.4650 0.3898 1.000 2.11 0 S2 2.980 0 2 1.822 63.7 0 6 1.771 31.7 95.4 0 7 2.712 87.8 24.1 119.5 0 11 2.701 36.9 26.8 68.7 50.9 0 15 2.318 136.1 121.6 119.4 104.5 136.5 0 16 1.151 136.2 73.0 166.8 49.1 99.4 73.0 0 19 2.074 61.9 72.3 69.7 82.4 64.9 77.9 111.2 0 20 2.761 36.7 100.4 5.1 124.5 73.6 116.8 170.2 72.5 0 23 1.142 89.4 133.2 65.6 139.5 117.7 54.0 127.0 61.0 62.8 3 S2 3.174 90.2 153.9 58.5 177.9 127.2 76.5 132.9 96.0 53.5 39.6 11 6 2.677 56.9 120.6 25.2 144.7 93.9 101.5 165.3 80.1 20.3 49.3 33.3 12 14 2.996 146.9 149.3 115.2 125.2 175.5 44.4 76.4 118.1 110.2 66.6 56.7 17 19 2.811 46.7 90.3 40.2 109.0 69.4 146.5 131.5 105.9 39.9 97.9 70.1 18 19 3.035 70.0 119.9 47.6 134.9 100.0 71.9 143.9 52.6 45.7 19.5 43.4 20 20 1.701 63.7 127.3 32.0 151.4 100.6 95.3 159.4 81.8 27.1 44.5 26.6 S4 0. 0.6990 0.8122 0.4487 1.000 1.84 0 S2 3.145 0 1 2.787 100.5 0 5 2.750 55.6 60.8 0 10 1.642 72.1 35.2 25.8 0 12 1.493 138.5 63.8 124.5 98.9 0 13 2.516 126.6 35.5 96.2 70.6 28.4 0 18 2.888 127.6 69.4 128.5 103.1 13.1 35.9 0 22 2.082 81.4 20.8 53.7 30.0 74.0 48.4 75.1 23 24 2.780 164.9 93.7 129.8 118.8 53.6 68.4 62.7 113.3 1 227. 1.0299 0.8662 0.3175 1.000 3.00 0 S4 2.787 0 10 1.727 33.2 0 13 1.635 63.2 96.4 0 22 1.120 41.3 36.0 86.5 2 144. 0.6998 0.5569 0.3311 1.000 2.17 0 S2 2.718 0 S3 1.822 79.4 0 7 1.286 160.0 120.5 0 11 1.352 36.5 115.9 123.6 0 16 1.848 115.7 36.5 84.3 151.6 3 126. 0.5173 0.6250 0.2204 1.000 2.21 0 S1 1.761 0 4 1.343 110.1 0 7 1.437 126.5 123.2 0 17 1.346 44.2 98.3 124.4 4 120. 0.5881 0.7011 0.2483 1.000 2.28 0 S1 2.555 0 3 1.343 40.3 0 5 1.495 157.8 117.4 0 8 1.481 76.9 116.7 124.9 0 17 2.034 28.3 40.9 139.6 81.7 5 117. 0.7514 0.7060 0.3260 1.000 2.34 0 S2 2.769 0 S4 2.750 69.5 0 4 1.495 149.8 134.8 0 10 1.458 87.2 29.3 122.7 0 11 1.380 35.0 101.6 114.9 122.2 6 114. 0.9494 0.5204 0.4693 1.000 2.19 0 S2 1.743 0 S3 1.771 116.0 0 20 1.009 77.8 166.0 0 23 1.664 138.0 38.7 132.3 11 6 1.313 124.3 119.7 46.6 89.9 17 19 1.852 79.5 101.7 77.3 129.1 89.4 20 20 0.960 173.3 70.0 96.4 44.8 49.8 102.6 7 113. 0.5624 0.5499 0.2641 1.000 2.12 0 S1 2.859 0 S3 2.712 177.7 0 2 1.286 146.9 35.4 0 3 1.437 29.7 152.5 117.2 0 21 1.756 78.4 99.3 133.1 106.7 8 104. 0.5546 0.7717 0.1941 1.000 2.42 0 S1 2.647 0 4 1.481 70.1 0 9 1.370 36.1 106.2 9 98. 0.4062 0.7399 0.1290 1.000 2.33 0 S1 1.740 0 8 1.370 116.2 0 14 1.120 117.1 120.3 0 17 1.917 38.9 89.0 150.7 10 97. 0.8309 0.7848 0.3636 1.000 2.40 0 S2 3.067 0 S4 1.642 77.3 0 1 1.727 143.0 111.6 0 5 1.458 64.4 124.9 122.9 0 22 1.053 105.7 98.8 38.7 127.9 11 96. 0.7978 0.6304 0.3621 1.000 2.29 0 S2 1.820 0 S3 2.701 79.9 0 2 1.352 117.2 37.4 0 5 1.380 119.3 160.7 123.4 12 91. 0.8389 0.8986 0.4510 1.000 2.14 0 S4 1.493 0 13 1.396 121.1 0 18 1.473 153.6 72.7 13 72. 0.9951 0.9334 0.3872 1.000 2.70 0 S4 2.516 0 1 1.635 81.4 0 12 1.396 30.6 111.8 0 18 1.701 84.1 150.9 55.7 0 22 1.924 53.9 35.5 81.4 117.1 0 24 1.882 100.5 126.8 80.2 33.0 105.2 14 52. 0.2329 0.7796 0.0928 1.000 2.12 0 S1 2.462 0 9 1.120 39.0 15 51. 0.3630 0.3653 0.4090 1.000 1.15 0 S3 2.318 0 23 1.888 29.3 16 50. 0.6932 0.4419 0.3303 1.000 2.13 0 S3 1.151 0 2 1.848 70.5 17 49. 0.6319 0.6362 0.1489 1.000 2.70 0 S1 1.230 0 3 1.346 86.1 0 4 2.034 100.1 40.8 0 9 1.917 62.7 97.2 70.4 18 48. 1.0746 0.9635 0.4792 1.000 2.55 0 S4 2.888 0 12 1.473 13.3 0 13 1.701 60.1 51.6 0 24 1.032 111.6 116.6 83.2 15 18 1.505 123.0 117.8 127.7 125.1 19 45. 0.4002 0.5336 0.4418 1.000 1.16 0 S2 2.713 0 S3 2.074 75.7 0 23 1.820 86.8 33.3 10 6 1.852 145.2 138.4 118.3 19 20 1.904 118.5 147.2 114.6 31.1 22 23 1.995 85.9 130.3 101.4 66.7 35.6 20 45. 1.0629 0.5379 0.5190 1.000 2.26 0 S2 1.820 0 S3 2.761 78.2 0 6 1.009 69.4 8.9 6 S3 1.701 128.7 152.9 161.2 11 6 0.960 152.8 74.9 83.6 78.0 17 19 1.904 76.3 71.4 71.6 114.6 98.8 20 20 1.468 109.8 31.9 40.5 121.0 43.1 83.3 21 23 1.194 104.1 146.3 148.0 42.0 100.6 76.4 134.7 21 45. 0.5240 0.4667 0.1994 1.000 2.25 0 S1 3.040 0 7 1.756 67.1 22 41. 1.0627 0.8178 0.3632 1.000 2.89 0 S4 2.082 0 1 1.120 117.9 0 10 1.053 51.2 105.2 0 13 1.924 77.7 58.0 111.3 23 40. 0.6807 0.4436 0.4476 1.000 1.69 0 S2 3.181 0 S3 1.142 69.6 0 6 1.664 21.5 75.8 0 15 1.888 151.2 96.7 171.3 0 19 1.820 58.4 85.7 78.7 96.5 18 19 1.995 80.0 149.6 75.7 110.8 78.6 20 20 1.194 55.9 93.5 34.5 152.7 109.5 68.0 24 40. 1.3256 0.9583 0.4630 1.000 3.12 0 13 1.882 0 18 1.032 63.8 Atom Code x y z Height Symmetry transformation S1 1 1.3309 0.8668 0.6284 2.52 1.0000+X 1.5000-Y 0.5000+Z S2 2 -0.0317 0.6282 0.4595 0.23 -1.0000+X 0.0000+Y 0.0000+Z S2 3 1.0317 0.3718 0.5405 2.07 2.0000-X 1.0000-Y 1.0000-Z S2 4 0.0317 0.3718 0.5405 0.00 1.0000-X 1.0000-Y 1.0000-Z S2 5 -0.0317 0.8718 -0.0405 2.07 -1.0000+X 1.5000-Y -0.5000+Z S3 6 1.2200 0.5350 0.6102 2.26 2.0000-X 1.0000-Y 1.0000-Z S3 7 0.2200 0.5350 0.6102 0.19 1.0000-X 1.0000-Y 1.0000-Z S3 8 0.2200 0.9650 0.1102 2.08 1.0000-X 0.5000+Y 0.5000-Z S4 9 1.6990 0.8122 0.4487 3.90 1.0000+X 0.0000+Y 0.0000+Z 6 10 -0.0506 0.5204 0.4693 0.13 -1.0000+X 0.0000+Y 0.0000+Z 6 11 1.0506 0.4796 0.5307 2.17 2.0000-X 1.0000-Y 1.0000-Z 14 12 0.7671 0.2796 0.4072 1.96 1.0000-X -0.5000+Y 0.5000-Z 14 13 1.2329 0.7204 0.5928 2.40 1.0000+X 1.5000-Y 0.5000+Z 15 14 0.6370 0.6347 0.5910 1.15 1.0000-X 1.0000-Y 1.0000-Z 18 15 0.9254 1.0365 0.5208 2.12 2.0000-X 2.0000-Y 1.0000-Z 18 16 0.0746 0.5365 -0.0208 2.12 -1.0000+X 1.5000-Y -0.5000+Z 19 17 1.4002 0.5336 0.4418 3.22 1.0000+X 0.0000+Y 0.0000+Z 19 18 0.5998 0.4664 0.5582 1.14 1.0000-X 1.0000-Y 1.0000-Z 20 19 0.0629 0.5379 0.5190 0.19 -1.0000+X 0.0000+Y 0.0000+Z 20 20 0.9371 0.4621 0.4810 2.11 2.0000-X 1.0000-Y 1.0000-Z 23 21 1.3193 0.5564 0.5524 2.67 2.0000-X 1.0000-Y 1.0000-Z 23 22 0.3193 0.5564 0.5524 0.61 1.0000-X 1.0000-Y 1.0000-Z 24 23 0.3256 0.9583 0.4630 1.06 -1.0000+X 0.0000+Y 0.0000+Z 24 24 0.3256 0.5417 -0.0370 2.69 -1.0000+X 1.5000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0176 finished at 06:12:12 Total CPU time: 0.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++