+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0227 started at 08:26:01 on 04 Mar 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0227 in P2(1)/c CELL 0.71073 15.8475 15.8514 6.9724 90.000 98.498 90.000 ZERR 4.00 0.0014 0.0014 0.0004 0.000 0.006 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H S UNIT 88 48 12 V = 1732.27 At vol = 17.3 F(000) = 768.0 mu = 0.43 mm-1 Max single Patterson vector = 40.7 cell wt = 1489.98 rho = 1.428 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 0 1 0 -1 0 1 0 0 h k l F*F Sigma Why Rejected -5.00 0.00 -5.00 24.62 5.44 Observed but should be systematically absent 20148 Reflections read, of which 379 rejected Maximum h, k, l and 2-Theta = 20. 20. 9. 55.06 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 6 14 1 0.40 0.20 1.79 2 10 2 35.24 3.25 16.34 3955 Unique reflections, of which 2934 observed R(int) = 0.0977 R(sigma) = 0.1054 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 9. 23. 70. 102. 131. 158. 106. 158. 207. 288. 392. 516. 588. N(measured) 9. 23. 76. 110. 143. 172. 118. 172. 215. 322. 442. 676. 1066. N(theory) 15. 23. 78. 110. 143. 172. 118. 172. 215. 322. 442. 677. 1065. 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 = 8731 / 19775 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 817 707 603 531 460 402 348 308 268 235 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.062 1.121 0.999 1.084 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0227 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 12 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 168 mtpr 40 mnqr 10 TREF np 256. nE 277 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -35 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 168 Reflections and 2071. unique TPR for phase annealing 277 Phases refined using 6479. unique TPR 349 Reflections and 9030. unique TPR for R(alpha) 0.0 seconds CPU time 1509 Unique negative quartets found, 1509 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 4822 / 31259 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -2 0 6 3.971 0.00 0 14 0 3.506 0.00 4 6 2 2.907 0.64 -6 6 6 3.541 0.56 4 6 0 2.862 0.41 0 12 0 2.823 1.00 -8 4 2 2.602 0.43 8 4 2 2.408 0.90 2 6 4 2.427 0.44 -4 6 4 2.172 0.45 -2 0 4 2.053 0.02 -8 10 2 2.407 0.75 12 10 0 2.539 0.44 4 8 2 1.756 0.45 4 10 0 1.717 0.49 4 8 0 1.611 0.45 6 10 0 2.311 0.46 6 4 4 1.944 0.44 0 12 4 1.886 0.46 2 10 4 1.844 0.45 0 4 0 1.440 0.00 8 10 2 1.647 0.45 -6 6 2 1.440 0.46 2 6 6 1.899 0.47 8 2 2 1.417 0.46 -4 10 4 1.583 0.46 -10 4 4 1.548 0.52 -4 6 2 1.311 0.46 -4 8 4 1.530 0.47 2 8 4 1.565 0.47 0 14 2 1.883 0.46 10 0 0 1.478 0.04 -2 12 4 1.859 0.44 12 4 0 1.618 0.45 -12 4 2 1.356 0.47 -14 2 4 1.536 0.46 -2 2 6 1.576 0.45 Expected value of Sigma-1 = 0.953 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 1 2 4.434 random phase -2 0 6 3.971 180 sigma-1 = 0.001 4 2 1 2.791 random phase 0 14 0 3.506 180 sigma-1 = 0.000 0 12 0 2.823 0 sigma-1 = 1.000 -5 2 1 2.456 random phase 5 5 0 2.298 random phase 8 4 2 2.408 0 sigma-1 = 0.904 -3 2 1 2.353 random phase 2 2 3 2.402 random phase -1 2 4 2.322 random phase -4 5 1 2.083 random phase -2 0 4 2.053 180 sigma-1 = 0.023 -5 3 1 1.974 random phase 3 8 0 1.746 random phase 4 5 0 1.589 random phase 1 2 1 2.345 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 139 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5730 / 82553 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0227 in P2(1)/c Phase annealing cycle: 1 Beta = 0.03884 Ralpha 0.104 0.020 0.020 0.168 0.443 0.018 0.020 0.113 0.139 0.020 0.020 0.020 0.143 0.091 0.019 0.079 0.095 0.086 0.023 0.020 Nqual -0.077-0.476-0.319-0.230 0.040-0.676-0.499-0.504 0.366 0.049-0.257-0.555-0.124-0.262-0.450-0.401-0.407-0.297-0.140-0.096 Mabs 0.874 1.050 1.104 0.810 0.646 1.073 1.098 0.849 0.853 1.062 1.078 1.102 0.851 0.907 1.087 0.921 0.883 0.912 1.115 1.075 Phase annealing cycle: 2 Beta = 0.04315 Ralpha 0.078 0.028 0.028 0.120 0.183 0.028 0.028 0.079 0.136 0.029 0.029 0.028 0.084 0.085 0.028 0.077 0.073 0.078 0.029 0.029 Nqual -0.545-0.763-0.763-0.321-0.685-0.763-0.763-0.641 0.162-0.263-0.263-0.763-0.620-0.493-0.763-0.714-0.687-0.722-0.263-0.263 Mabs 0.983 1.174 1.174 0.897 0.811 1.174 1.174 0.975 0.879 1.176 1.176 1.174 0.958 0.980 1.174 0.979 0.977 0.978 1.176 1.176 Phase annealing cycle: 3 Beta = 0.04795 Ralpha 0.071 0.028 0.028 0.120 0.072 0.028 0.028 0.071 0.134 0.029 0.029 0.028 0.073 0.075 0.028 0.077 0.079 0.074 0.029 0.029 Nqual -0.688-0.763-0.763-0.497-0.675-0.763-0.763-0.452 0.071-0.263-0.263-0.763-0.695-0.423-0.763-0.665-0.686-0.683-0.263-0.263 Mabs 0.986 1.174 1.174 0.903 0.959 1.174 1.174 0.985 0.883 1.176 1.176 1.174 0.981 0.980 1.174 0.978 0.982 0.980 1.176 1.176 Phase annealing cycle: 4 Beta = 0.05327 Ralpha 0.076 0.028 0.028 0.121 0.073 0.028 0.028 0.072 0.131 0.029 0.029 0.028 0.071 0.070 0.028 0.075 0.072 0.075 0.029 0.029 Nqual -0.667-0.763-0.763-0.476-0.672-0.763-0.763-0.360 0.141-0.263-0.263-0.763-0.637-0.347-0.763-0.709-0.661-0.686-0.263-0.263 Mabs 0.982 1.174 1.174 0.902 0.984 1.174 1.174 0.985 0.887 1.176 1.176 1.174 0.986 0.984 1.174 0.977 0.981 0.980 1.176 1.176 Phase annealing cycle: 5 Beta = 0.05919 Ralpha 0.075 0.028 0.028 0.117 0.072 0.028 0.028 0.074 0.134 0.029 0.029 0.028 0.076 0.073 0.028 0.075 0.074 0.071 0.029 0.029 Nqual -0.659-0.763-0.763-0.513-0.699-0.763-0.763-0.413 0.076-0.263-0.263-0.763-0.655-0.328-0.763-0.634-0.675-0.736-0.263-0.263 Mabs 0.982 1.174 1.174 0.907 0.979 1.174 1.174 0.983 0.883 1.176 1.176 1.174 0.980 0.986 1.174 0.987 0.984 0.982 1.176 1.176 Phase annealing cycle: 6 Beta = 0.06577 Ralpha 0.069 0.028 0.028 0.121 0.072 0.028 0.028 0.072 0.133 0.029 0.029 0.028 0.071 0.070 0.028 0.075 0.073 0.077 0.029 0.029 Nqual -0.621-0.763-0.763-0.481-0.669-0.763-0.763-0.348 0.074-0.263-0.263-0.763-0.679-0.353-0.763-0.690-0.657-0.701-0.263-0.263 Mabs 0.986 1.174 1.174 0.903 0.982 1.174 1.174 0.984 0.884 1.176 1.176 1.174 0.983 0.985 1.174 0.982 0.985 0.975 1.176 1.176 Phase annealing cycle: 7 Beta = 0.07308 Ralpha 0.076 0.028 0.028 0.126 0.071 0.028 0.028 0.070 0.127 0.029 0.029 0.028 0.072 0.070 0.028 0.073 0.078 0.078 0.029 0.029 Nqual -0.666-0.763-0.763-0.566-0.709-0.763-0.763-0.373 0.239-0.263-0.263-0.763-0.649-0.361-0.763-0.682-0.649-0.683-0.263-0.263 Mabs 0.982 1.174 1.174 0.898 0.983 1.174 1.174 0.983 0.890 1.176 1.176 1.174 0.983 0.984 1.174 0.983 0.979 0.984 1.176 1.176 Phase annealing cycle: 8 Beta = 0.08120 Ralpha 0.071 0.028 0.028 0.123 0.075 0.028 0.028 0.071 0.131 0.029 0.029 0.028 0.074 0.071 0.028 0.070 0.072 0.071 0.029 0.029 Nqual -0.664-0.763-0.763-0.491-0.647-0.763-0.763-0.389 0.292-0.263-0.263-0.763-0.674-0.399-0.763-0.613-0.657-0.668-0.263-0.263 Mabs 0.986 1.174 1.174 0.903 0.983 1.174 1.174 0.983 0.886 1.176 1.176 1.174 0.984 0.984 1.174 0.985 0.983 0.984 1.176 1.176 Phase annealing cycle: 9 Beta = 0.09022 Ralpha 0.075 0.028 0.028 0.119 0.071 0.028 0.028 0.070 0.129 0.029 0.029 0.028 0.073 0.070 0.028 0.076 0.074 0.071 0.029 0.029 Nqual -0.730-0.763-0.763-0.543-0.684-0.763-0.763-0.345 0.230-0.263-0.263-0.763-0.682-0.356-0.763-0.666-0.676-0.654-0.263-0.263 Mabs 0.980 1.174 1.174 0.905 0.982 1.174 1.174 0.984 0.889 1.176 1.176 1.174 0.983 0.986 1.174 0.980 0.983 0.986 1.176 1.176 Phase annealing cycle: 10 Beta = 0.10024 Ralpha 0.072 0.028 0.028 0.118 0.071 0.028 0.028 0.070 0.129 0.029 0.029 0.028 0.071 0.073 0.028 0.077 0.076 0.075 0.029 0.029 Nqual -0.642-0.763-0.763-0.484-0.681-0.763-0.763-0.334 0.236-0.263-0.263-0.763-0.641-0.350-0.763-0.640-0.745-0.710-0.263-0.263 Mabs 0.981 1.174 1.174 0.905 0.983 1.174 1.174 0.986 0.889 1.176 1.176 1.174 0.984 0.986 1.174 0.981 0.979 0.980 1.176 1.176 Phase refinement cycle: 1 Ralpha 0.395 0.086 0.086 0.551 0.398 0.086 0.086 0.390 0.546 0.084 0.084 0.086 0.397 0.389 0.086 0.397 0.397 0.396 0.084 0.084 Nqual -0.609-0.761-0.761-0.479-0.625-0.761-0.761-0.278 0.330-0.202-0.202-0.761-0.639-0.281-0.761-0.625-0.625-0.596-0.202-0.202 Mabs 0.640 0.813 0.813 0.593 0.639 0.813 0.813 0.643 0.595 0.816 0.816 0.813 0.639 0.642 0.813 0.639 0.639 0.640 0.816 0.816 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.140 -0.752 0.769 0.862 0.179 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 810089. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1953293. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1377857. 0.202 -0.674 0.870 0.801 0.278 +-+++ +-+-- -+--- -+--+ ---+- ++-++ ---++ +- 597829. 0.139 -0.783 0.769 0.863 0.167 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 891993. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 265661. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1328305. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 350069. 0.158 0.540 0.897 0.850 2.378 ----+ ++--- ---+- -++-+ --+-+ +-+++ +--+- -+ 1750345. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 363117. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1815585. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 689317. 0.139 -0.783 0.769 0.863 0.167 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 1349433. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 455709. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 181393. 0.139 -0.783 0.769 0.863 0.167 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 906965. 0.139 -0.783 0.769 0.863 0.167 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 340521. 0.140 -0.752 0.769 0.862 0.179 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 1702605. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 124417. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 622085. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1013273. 0.139 -0.783 0.769 0.863 0.167 +-+++ ++--- --+-- --+-+ -+-++ ++-++ -+--- -- 872061. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 166001. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 830005. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 2052873. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1875757. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 990177. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 756581. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 1685753. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 40157. 0.202 -0.674 0.870 0.801 0.278 +-+++ +-+-- -+--- -+--+ ---+- ++-++ ---++ +- 200785. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1890781. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1995085. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1904881. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 201889. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 727901. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1466601. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1013441. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 1518025. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1132181. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1696517. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 15369. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1261365. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1217017. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 872901. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1135797. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 854997. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 665409. 0.134 -0.349 0.751 0.875 0.495 +---- ++-++ ---++ +++-- -++-+ -++-- -+-++ -- 1848721. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2053325. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 600553. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 539541. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 887205. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1940833. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 971829. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1955161. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 813081. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1431645. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1878017. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1187309. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 296533. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 946769. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2052569. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1816769. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 211797. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 140397. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 807901. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2063305. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 137105. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 111345. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 686473. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1621645. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1804545. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 435857. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 145257. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 214973. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 360909. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 92485. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 252549. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 875033. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1123529. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 727701. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 825249. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1292929. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 752857. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 228133. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1636105. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 594437. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1828293. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1708153. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 49349. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 761061. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 897861. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1282997. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1934321. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1954381. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1146701. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 745257. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 852005. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1709113. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1358369. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 712929. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 400249. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1643025. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 993333. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1810109. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1731217. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 305993. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 953197. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 882437. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 217881. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1874849. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1047881. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 484045. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1143929. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 2072985. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1635773. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 951517. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 563281. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 861549. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 614201. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 973853. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 567205. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 74721. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2072749. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 549937. 0.045 -0.315 0.949 1.185 0.448 ----+ +-+-- -+++- -++-+ --+-- +-+++ +---+ -+ 1031201. 0.045 -0.901 0.973 1.175 0.047* --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 411049. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1071101. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 446637. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 680165. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1134545. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1478421. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 253249. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 994225. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 776821. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 546157. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1071013. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1160761. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1935441. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 824013. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 793581. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1748853. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1835121. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1288597. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 536277. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 686357. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1126017. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 108005. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 455133. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 338589. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1403117. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 887449. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 574509. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1089561. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1314753. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1729233. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1702953. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1498377. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 282357. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1807841. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1896577. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1990589. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2069857. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1632849. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1977397. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 881605. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 970277. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 34965. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1972193. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2088137. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 102937. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1455049. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 284213. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 986665. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1218569. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1991045. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 392533. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 451269. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 524465. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1083453. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 458897. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 189073. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 2023973. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 950901. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 1623117. 0.045 -0.901 0.973 1.175 0.047 --++- +-+++ -+--+ +-+-- ---+- ----- +--+- ++ 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 10 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 4 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 108 0.460 - 0.480 0 0.480 - 0.500 12 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 4 256. Phase sets refined - best is code 1031201. with CFOM = 0.0469 0.4 seconds CPU time Tangent expanded to 817 out of 817 E greater than 1.200 Highest memory used = 3389 / 4606 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 10 GRID -3.571 -2 -2 3.571 2 2 E-Fourier for 2008src0227 in P2(1)/c Maximum = 467.16, minimum = -89.23 highest memory used = 8837 / 11698 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height S1 0.2794 0.3995 0.1878 1.0000 467.2 S2 0.1552 0.1637 0.1547 1.0000 432.1 S3 0.0314 0.4009 0.1225 1.0000 406.8 Peak list optimization RE = 0.199 for 26 surviving atoms and 817 E-values Highest memory used = 1652 / 7353 0.0 seconds CPU time E-Fourier for 2008src0227 in P2(1)/c Maximum = 452.44, minimum = -99.59 highest memory used = 8861 / 11698 0.0 seconds CPU time Peak list optimization RE = 0.191 for 25 surviving atoms and 817 E-values Highest memory used = 1676 / 7353 0.0 seconds CPU time E-Fourier for 2008src0227 in P2(1)/c Maximum = 453.26, minimum = -68.99 highest memory used = 8861 / 11698 0.0 seconds CPU time Molecule 1 scale 0.603 inches = 1.533 cm per Angstrom 32 22 31 19 23 14 18 25 5 12 S1 25 13 8 S1 3 20 2 S1 26 S2 4 3 34 S2 S3 S3 30 33 26 4 1 28 29 28 7 21 S3 29 6 30 9 27 17 30 11 10 29 16 S3 15 27 24 35 33 S1 Atom Peak x y z SOF Height Distances and Angles S1 0. 0.2794 0.3995 0.1878 1.000 2.69 0 2 2.587 0 3 1.743 29.0 0 4 2.913 49.2 20.2 0 8 2.639 31.9 60.9 81.1 0 12 2.981 81.1 110.1 130.3 49.2 0 13 1.720 61.2 90.2 110.3 29.2 19.9 0 28 2.818 101.3 72.2 52.1 133.2 177.6 162.4 10 25 2.768 97.5 116.2 125.6 76.6 50.9 58.7 128.1 11 26 2.683 55.1 38.1 35.8 79.4 119.0 103.6 63.0 152.4 18 33 2.711 151.0 122.0 101.9 176.9 127.9 147.7 49.8 100.9 103.5 S2 0. 0.1552 0.1637 0.1547 1.000 2.33 0 1 1.769 0 2 1.767 89.4 0 3 2.601 60.4 29.0 0 4 2.592 28.9 60.5 31.5 0 7 2.948 20.6 109.9 81.0 49.5 0 8 2.946 110.2 20.8 49.7 81.2 130.7 0 20 2.004 136.6 134.0 163.0 165.5 116.0 113.3 0 26 1.943 86.7 88.7 88.4 86.8 87.7 90.7 93.0 0 34 2.526 109.6 161.0 169.8 138.5 89.0 140.2 27.0 93.3 11 26 3.074 52.6 52.5 33.5 34.3 68.9 68.7 149.1 117.9 139.7 S3 0. 0.0314 0.4009 0.1225 1.000 3.01 0 1 2.591 0 3 2.948 48.9 0 4 1.778 29.1 19.8 0 7 2.610 32.0 80.9 61.1 0 9 1.714 60.7 109.5 89.7 28.7 0 10 2.939 82.3 131.1 111.3 50.3 21.7 0 28 1.863 116.5 67.7 87.5 148.5 177.2 161.1 0 30 1.665 112.7 106.0 111.1 107.4 99.3 89.9 81.5 11 26 2.744 54.4 34.4 38.0 79.0 103.0 119.2 74.6 73.9 14 29 2.672 147.1 98.2 118.0 178.7 152.2 130.6 30.6 73.8 100.8 15 29 2.467 114.8 137.0 131.8 91.5 71.2 56.0 110.6 36.4 102.5 89.8 16 30 2.637 178.9 130.9 150.8 148.1 119.5 97.9 63.3 66.2 124.7 32.8 64.5 1 171. 0.0764 0.2436 0.1349 1.000 2.61 0 S2 1.769 0 S3 2.591 151.5 0 4 1.349 111.7 39.8 0 7 1.433 133.7 74.7 114.5 2 170. 0.2350 0.2424 0.1810 1.000 2.42 0 S1 2.587 0 S2 1.767 150.5 0 3 1.359 38.5 112.0 0 8 1.438 76.0 133.4 114.5 3 168. 0.2013 0.3213 0.1668 1.000 2.61 0 S1 1.743 0 S2 2.601 151.5 0 S3 2.948 109.3 99.2 0 2 1.359 112.5 39.0 138.2 0 4 1.411 134.6 73.9 25.3 112.9 11 26 1.696 102.6 88.8 66.2 105.6 67.0 4 162. 0.1114 0.3214 0.1460 1.000 2.74 0 S1 2.913 0 S2 2.592 99.8 0 S3 1.778 109.7 150.5 0 1 1.349 139.1 39.4 111.2 0 3 1.411 25.2 74.6 134.9 113.9 11 26 1.732 64.9 88.3 102.9 104.2 64.4 5 161. 0.3985 0.1718 0.2235 1.000 2.06 0 8 1.558 0 14 1.458 98.7 0 18 1.210 131.3 130.0 0 25 1.778 115.1 108.1 57.7 6 154. -0.0909 0.1759 0.0797 1.000 2.64 0 7 1.593 0 11 1.467 97.2 0 21 1.243 129.6 133.2 7 143. -0.0151 0.2428 0.1058 1.000 2.71 0 S2 2.948 0 S3 2.610 99.0 0 1 1.433 25.7 73.3 0 6 1.593 113.1 147.9 138.8 0 9 1.378 135.6 36.6 109.9 111.3 8 133. 0.3266 0.2397 0.2021 1.000 2.29 0 S1 2.639 0 S2 2.946 97.9 0 2 1.438 72.0 25.8 0 5 1.558 150.0 112.1 137.9 0 13 1.415 36.4 134.3 108.4 113.6 9 127. -0.0457 0.3243 0.1023 1.000 2.94 0 S3 1.714 0 7 1.378 114.7 0 10 1.488 133.2 111.9 10 125. -0.1405 0.3269 0.0669 1.000 3.03 0 S3 2.939 0 9 1.488 25.2 0 11 1.470 126.4 101.2 0 27 1.736 92.2 102.7 108.8 0 35 1.649 113.4 138.5 120.1 69.0 11 119. -0.1614 0.2366 0.0680 1.000 2.89 0 6 1.467 0 10 1.470 117.9 0 15 1.464 111.1 130.6 12 108. 0.4524 0.3213 0.2367 1.000 2.31 0 S1 2.981 0 13 1.484 23.3 0 14 1.514 126.4 103.1 13 104. 0.3577 0.3235 0.2128 1.000 2.44 0 S1 1.720 0 8 1.415 114.3 0 12 1.484 136.8 108.8 14 100. 0.4722 0.2278 0.2444 1.000 2.09 0 5 1.458 0 12 1.514 115.7 0 19 1.412 111.0 133.2 15 96. -0.2440 0.1935 0.0397 1.000 2.87 0 11 1.464 0 16 1.413 118.2 16 95. -0.2448 0.1044 0.0352 1.000 2.66 0 15 1.413 0 17 1.434 122.3 0 24 1.557 97.0 138.6 17 93. -0.1679 0.0554 0.0639 1.000 2.49 0 16 1.434 0 21 1.422 119.0 18 91. 0.3952 0.0955 0.2295 1.000 1.92 0 5 1.210 0 23 1.459 113.4 0 25 1.526 80.2 89.7 19 78. 0.5490 0.1814 0.2592 1.000 1.87 0 14 1.412 0 22 1.219 123.6 0 31 1.998 87.0 78.9 20 74. 0.1570 0.0373 0.1514 1.000 2.04 0 S2 2.004 0 34 1.173 102.1 21 73. -0.0880 0.0976 0.0780 1.000 2.45 0 6 1.243 0 17 1.422 115.8 0 29 1.988 105.7 81.4 22 72. 0.5526 0.1049 0.2742 1.000 1.75 0 19 1.219 0 23 1.394 121.6 23 71. 0.4791 0.0555 0.2572 1.000 1.75 0 18 1.459 0 22 1.394 120.0 24 62. -0.3414 0.0928 0.0479 1.000 2.92 0 16 1.557 25 61. 0.4016 0.1079 0.0151 1.000 1.06 0 5 1.778 0 18 1.526 42.1 26 52. 0.1545 0.1686 0.4330 1.000 3.48 0 S2 1.943 8 3 1.696 153.9 9 4 1.732 157.0 48.6 27 51. -0.1622 0.3641 -0.1694 1.000 2.20 0 10 1.736 0 33 1.649 108.3 0 35 1.919 53.4 55.0 15 29 1.723 96.0 94.8 99.0 28 50. 0.1192 0.4800 0.1444 1.000 3.06 0 S1 2.818 0 S3 1.863 110.7 14 29 1.430 141.3 107.8 29 49. -0.0816 0.0620 0.3531 1.000 3.48 0 21 1.988 12 27 1.723 77.7 13 28 1.430 107.9 108.3 17 30 1.500 96.2 137.5 113.5 30 44. 0.0139 0.4389 -0.1026 1.000 2.22 0 S3 1.665 15 29 1.500 102.3 31 44. 0.5399 0.1664 0.5399 1.000 3.00 0 19 1.998 0 32 1.689 72.6 32 43. 0.6168 0.2388 0.5250 1.000 2.91 0 31 1.689 33 42. -0.2398 0.4340 -0.1807 1.000 2.49 0 27 1.649 0 35 1.664 70.8 34 39. 0.0841 0.0208 0.1221 1.000 2.06 0 S2 2.526 0 20 1.173 50.9 35 38. -0.2174 0.3979 0.0452 1.000 3.28 0 10 1.649 0 27 1.919 57.6 0 33 1.664 111.9 54.2 Atom Code x y z Height Symmetry transformation S1 1 -0.2794 0.6005 -0.1878 2.91 0.0000-X 1.0000-Y 0.0000-Z S1 2 0.2794 0.1005 -0.3122 0.00 0.0000+X 0.5000-Y -0.5000+Z S1 3 0.2794 0.1005 0.6878 4.07 0.0000+X 0.5000-Y 0.5000+Z S2 4 0.1552 0.3363 0.6547 4.74 0.0000+X 0.5000-Y 0.5000+Z S3 5 -0.0314 0.5991 -0.1225 2.59 0.0000-X 1.0000-Y 0.0000-Z S3 6 -0.0314 -0.0991 0.3775 3.11 0.0000-X -0.5000+Y 0.5000-Z S3 7 0.0314 0.0991 0.6225 4.39 0.0000+X 0.5000-Y 0.5000+Z 3 8 0.2013 0.1787 0.6668 4.34 0.0000+X 0.5000-Y 0.5000+Z 4 9 0.1114 0.1786 0.6460 4.47 0.0000+X 0.5000-Y 0.5000+Z 25 10 0.4016 0.3921 0.5151 3.71 0.0000+X 0.5000-Y 0.5000+Z 26 11 0.1545 0.3314 -0.0670 1.79 0.0000+X 0.5000-Y -0.5000+Z 27 12 -0.1622 0.1359 0.3306 3.74 0.0000+X 0.5000-Y 0.5000+Z 28 13 -0.1192 -0.0200 0.3556 3.40 0.0000-X -0.5000+Y 0.5000-Z 29 14 0.0816 0.5620 0.1469 3.34 0.0000-X 0.5000+Y 0.5000-Z 29 15 -0.0816 0.4380 -0.1469 2.26 0.0000+X 0.5000-Y -0.5000+Z 30 16 -0.0139 0.5611 0.1026 3.38 0.0000-X 1.0000-Y 0.0000-Z 30 17 0.0139 0.0611 0.3974 3.43 0.0000+X 0.5000-Y 0.5000+Z 33 18 0.2398 0.5660 0.1807 3.11 0.0000-X 1.0000-Y 0.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0227 finished at 08:26:01 Total CPU time: 0.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++