+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0400 started at 17:44:53 on 22 Mar 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0400 in P2(1)/c CELL 0.71073 8.6518 11.3633 16.0178 90.000 102.006 90.000 ZERR 2.00 0.0001 0.0001 0.0002 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N P CL UNIT 24 52 16 12 16 V = 1540.31 At vol = 22.7 F(000) = 760.0 mu = 1.06 mm-1 Max single Patterson vector = 32.0 cell wt = 1503.66 rho = 1.621 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected -5.00 0.00 1.00 2.04 0.23 Observed but should be systematically absent 4.00 0.00 -1.00 4.30 0.89 Observed but should be systematically absent -4.00 0.00 1.00 9.59 1.99 Observed but should be systematically absent -4.00 0.00 1.00 3.89 0.56 Observed but should be systematically absent 2.00 0.00 -1.00 2.63 0.36 Observed but should be systematically absent 2.00 0.00 -1.00 3.57 0.65 Observed but should be systematically absent -2.00 0.00 1.00 2.47 0.50 Observed but should be systematically absent -1.00 0.00 -1.00 11.77 0.32 Observed but should be systematically absent 1.00 0.00 1.00 11.37 0.36 Observed but should be systematically absent -2.00 0.00 3.00 5.16 0.50 Observed but should be systematically absent 2.00 0.00 -3.00 6.28 0.76 Observed but should be systematically absent 2.00 0.00 -3.00 5.83 0.94 Observed but should be systematically absent -2.00 0.00 3.00 6.00 0.87 Observed but should be systematically absent 1.00 0.00 -3.00 9.61 0.95 Observed but should be systematically absent -1.00 0.00 3.00 8.61 1.13 Observed but should be systematically absent 1.00 0.00 -3.00 8.95 1.30 Observed but should be systematically absent -1.00 0.00 3.00 10.05 0.80 Observed but should be systematically absent 1.00 0.00 3.00 3.75 0.74 Observed but should be systematically absent 2.00 0.00 3.00 10.12 1.34 Observed but should be systematically absent -2.00 0.00 -3.00 9.66 1.02 Observed but should be systematically absent 2.00 0.00 3.00 8.30 0.84 Observed but should be systematically absent 0.00 0.00 -5.00 5.77 0.75 Observed but should be systematically absent -5.00 0.00 -5.00 5.80 1.30 Observed but should be systematically absent 21040 Reflections read, of which 521 rejected Maximum h, k, l and 2-Theta = 11. 14. 20. 55.05 3534 Unique reflections, of which 3293 observed R(int) = 0.0283 R(sigma) = 0.0203 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. 24. 67. 97. 128. 147. 105. 148. 203. 268. 395. 569. 823. N(measured) 9. 24. 67. 98. 129. 147. 105. 148. 205. 273. 407. 595. 938. N(theory) 12. 24. 67. 99. 129. 147. 105. 148. 205. 273. 407. 595. 938. 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 = 7061 / 17670 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 993 853 719 608 523 425 347 269 230 185 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.906 1.089 0.941 0.942 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0400 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 160 mtpr 40 mnqr 10 TREF np 256. nE 261 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -31 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 160 Reflections and 1215. unique TPR for phase annealing 261 Phases refined using 4378. unique TPR 391 Reflections and 8771. unique TPR for R(alpha) 0.1 seconds CPU time 4105 Unique negative quartets found, 1664 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 5418 / 29392 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 8 3.018 1.00 0 0 8 2.398 0.04 4 0 6 2.518 0.00 -2 4 4 2.623 0.41 -2 0 8 2.266 0.08 2 10 2 2.841 0.40 -4 0 14 2.793 0.14 -2 4 6 2.194 0.45 2 10 4 2.942 0.39 2 4 12 2.792 0.41 0 0 10 1.820 0.53 0 0 12 2.633 0.02 -2 10 6 2.633 0.40 -4 8 8 3.003 0.94 -2 2 10 2.016 0.60 -8 0 8 2.133 0.96 2 0 2 1.803 0.03 -4 0 6 1.650 0.95 -2 0 6 1.876 0.36 -4 0 10 1.830 0.21 2 4 4 1.627 0.53 -4 0 4 1.846 0.15 6 2 2 2.089 0.48 2 2 12 2.130 0.44 0 0 14 1.610 0.73 4 0 12 1.885 0.63 6 4 2 1.814 0.46 2 0 14 1.971 0.26 0 10 2 1.688 0.46 -2 0 4 1.594 0.04 0 0 4 1.582 0.53 0 4 2 1.500 0.50 2 2 4 1.408 0.45 2 0 4 1.431 0.96 8 0 0 1.635 0.03 -6 2 2 1.574 0.44 2 0 6 1.394 0.36 -2 4 14 1.750 0.44 0 4 14 1.846 0.45 -4 4 12 1.454 0.52 -4 8 6 1.625 0.46 -2 0 16 1.470 0.97 Expected value of Sigma-1 = 0.829 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 8 3.018 0 sigma-1 = 1.000 0 0 8 2.398 180 sigma-1 = 0.039 2 4 3 2.609 random phase 1 6 2 3.071 random phase 4 0 6 2.518 180 sigma-1 = 0.001 -2 4 4 2.623 random phase -2 0 8 2.266 180 sigma-1 = 0.077 -4 0 14 2.793 180 sigma-1 = 0.144 -2 4 6 2.194 random phase 0 1 4 2.628 random phase 4 2 1 2.280 random phase 0 0 12 2.633 180 sigma-1 = 0.018 -4 8 8 3.003 0 sigma-1 = 0.936 1 6 1 2.292 random phase 0 3 4 2.285 random phase -4 1 6 2.624 random phase 1 2 10 2.265 random phase -8 0 8 2.133 0 sigma-1 = 0.962 2 0 2 1.803 180 sigma-1 = 0.035 -4 0 6 1.650 0 sigma-1 = 0.950 1 1 3 2.148 random phase -4 0 4 1.846 180 sigma-1 = 0.146 -3 1 4 1.818 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 347 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 9791 / 74575 0.0 seconds CPU time STRUCTURE SOLUTION for 2007src0400 in P2(1)/c Phase annealing cycle: 1 Beta = 0.07063 Ralpha 0.390 0.037 0.209 0.149 0.106 0.037 0.314 0.236 0.042 0.348 0.035 0.198 0.410 0.061 0.038 0.229 1.325 0.086 0.034 0.238 Nqual -0.145-0.977-0.199-0.907-0.744-0.994 0.114 0.253-0.975-0.269-0.996 0.200-0.022-0.957-0.993 0.064-0.159-0.874-0.978-0.607 Mabs 0.682 1.100 0.786 0.847 0.921 1.146 0.730 0.768 1.069 0.700 1.150 0.812 0.662 0.949 1.165 0.767 0.453 0.943 1.114 0.757 Phase annealing cycle: 2 Beta = 0.07847 Ralpha 0.283 0.040 0.223 0.040 0.040 0.040 0.228 0.187 0.040 0.302 0.040 0.132 0.319 0.040 0.040 0.199 1.223 0.041 0.040 0.182 Nqual -0.148-0.997-0.319-0.997-0.980-0.997-0.309-0.277-0.997-0.266-0.997-0.104-0.329-0.997-0.997-0.245-0.602-0.996-0.997-0.691 Mabs 0.744 1.201 0.786 1.201 1.186 1.201 0.792 0.824 1.201 0.726 1.201 0.881 0.713 1.201 1.201 0.800 0.466 1.197 1.201 0.819 Phase annealing cycle: 3 Beta = 0.08719 Ralpha 0.256 0.040 0.230 0.040 0.040 0.040 0.208 0.167 0.040 0.301 0.040 0.155 0.279 0.040 0.040 0.205 0.871 0.040 0.040 0.195 Nqual -0.296-0.997-0.571-0.997-0.997-0.997-0.402-0.406-0.997-0.266-0.997-0.389-0.369-0.997-0.997-0.298-0.585-0.997-0.997-0.696 Mabs 0.776 1.201 0.778 1.201 1.201 1.201 0.803 0.844 1.201 0.730 1.201 0.869 0.744 1.201 1.201 0.797 0.523 1.201 1.201 0.819 Phase annealing cycle: 4 Beta = 0.09688 Ralpha 0.236 0.040 0.203 0.040 0.040 0.040 0.173 0.176 0.040 0.287 0.040 0.159 0.274 0.040 0.040 0.181 0.506 0.040 0.040 0.184 Nqual -0.299-0.997-0.513-0.997-0.997-0.997-0.439-0.540-0.997-0.574-0.997-0.434-0.473-0.997-0.997-0.208-0.642-0.997-0.997-0.686 Mabs 0.793 1.201 0.809 1.201 1.201 1.201 0.849 0.855 1.201 0.742 1.201 0.866 0.755 1.201 1.201 0.810 0.624 1.201 1.201 0.828 Phase annealing cycle: 5 Beta = 0.10765 Ralpha 0.209 0.040 0.217 0.040 0.040 0.040 0.159 0.182 0.040 0.238 0.040 0.159 0.307 0.040 0.040 0.183 0.369 0.040 0.040 0.184 Nqual -0.337-0.997-0.570-0.997-0.997-0.997-0.384-0.521-0.997-0.595-0.997-0.529-0.481-0.997-0.997-0.424-0.701-0.997-0.997-0.647 Mabs 0.810 1.201 0.802 1.201 1.201 1.201 0.868 0.855 1.201 0.781 1.201 0.863 0.736 1.201 1.201 0.820 0.688 1.201 1.201 0.825 Phase annealing cycle: 6 Beta = 0.11961 Ralpha 0.210 0.040 0.225 0.040 0.040 0.040 0.167 0.177 0.040 0.236 0.040 0.161 0.330 0.040 0.040 0.182 0.332 0.040 0.040 0.192 Nqual -0.470-0.997-0.614-0.997-0.997-0.997-0.522-0.552-0.997-0.588-0.997-0.447-0.524-0.997-0.997-0.399-0.755-0.997-0.997-0.691 Mabs 0.804 1.201 0.799 1.201 1.201 1.201 0.852 0.855 1.201 0.780 1.201 0.868 0.722 1.201 1.201 0.825 0.699 1.201 1.201 0.820 Phase annealing cycle: 7 Beta = 0.13290 Ralpha 0.203 0.040 0.188 0.040 0.040 0.040 0.173 0.172 0.040 0.241 0.040 0.159 0.315 0.040 0.040 0.190 0.313 0.040 0.040 0.192 Nqual -0.470-0.997-0.652-0.997-0.997-0.997-0.552-0.529-0.997-0.584-0.997-0.477-0.580-0.997-0.997-0.422-0.782-0.997-0.997-0.671 Mabs 0.814 1.201 0.824 1.201 1.201 1.201 0.857 0.860 1.201 0.773 1.201 0.873 0.730 1.201 1.201 0.821 0.711 1.201 1.201 0.825 Phase annealing cycle: 8 Beta = 0.14766 Ralpha 0.195 0.040 0.185 0.040 0.040 0.040 0.172 0.171 0.040 0.228 0.040 0.157 0.311 0.040 0.040 0.177 0.308 0.040 0.040 0.192 Nqual -0.383-0.997-0.689-0.997-0.997-0.997-0.529-0.574-0.997-0.615-0.997-0.488-0.511-0.997-0.997-0.368-0.782-0.997-0.997-0.691 Mabs 0.824 1.201 0.827 1.201 1.201 1.201 0.860 0.853 1.201 0.782 1.201 0.868 0.736 1.201 1.201 0.830 0.717 1.201 1.201 0.820 Phase annealing cycle: 9 Beta = 0.16407 Ralpha 0.191 0.040 0.184 0.040 0.040 0.040 0.176 0.178 0.040 0.227 0.040 0.156 0.253 0.040 0.040 0.181 0.265 0.040 0.040 0.191 Nqual -0.385-0.997-0.743-0.997-0.997-0.997-0.551-0.520-0.997-0.575-0.997-0.515-0.383-0.997-0.997-0.430-0.808-0.997-0.997-0.668 Mabs 0.826 1.201 0.822 1.201 1.201 1.201 0.855 0.858 1.201 0.784 1.201 0.864 0.764 1.201 1.201 0.824 0.754 1.201 1.201 0.826 Phase annealing cycle: 10 Beta = 0.18230 Ralpha 0.195 0.040 0.171 0.040 0.040 0.040 0.177 0.182 0.040 0.228 0.040 0.157 0.225 0.040 0.040 0.175 0.212 0.040 0.040 0.184 Nqual -0.444-0.997-0.826-0.997-0.997-0.997-0.552-0.521-0.997-0.615-0.997-0.488-0.171-0.997-0.997-0.431-0.846-0.997-0.997-0.643 Mabs 0.819 1.201 0.839 1.201 1.201 1.201 0.855 0.855 1.201 0.781 1.201 0.868 0.797 1.201 1.201 0.830 0.790 1.201 1.201 0.827 Phase refinement cycle: 1 Ralpha 1.152 0.195 1.124 0.195 0.195 0.195 0.933 0.945 0.195 1.396 0.195 0.950 1.008 0.195 0.195 1.125 1.127 0.195 0.195 1.107 Nqual -0.434-0.996-0.655-0.996-0.996-0.996-0.406-0.414-0.996-0.594-0.996-0.402-0.202-0.996-0.996-0.119-0.734-0.996-0.996-0.546 Mabs 0.478 0.726 0.482 0.726 0.726 0.726 0.511 0.510 0.726 0.449 0.726 0.508 0.499 0.726 0.726 0.482 0.482 0.726 0.726 0.485 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.286 -0.685 0.896 0.744 0.356 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 810089. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1953293. 0.311 -0.719 0.436 0.721 0.364 +---+ +-+-- +--++ +++-- +-+-+ ++--+ +++-- ++-+- -- 1377857. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 597829. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 891993. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 265661. 0.221 -0.576 0.896 0.800 0.362 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 1328305. 0.221 -0.576 0.896 0.800 0.362 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 350069. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1750345. 0.335 -0.756 0.869 0.715 0.373 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 363117. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1815585. 0.214 -0.627 0.896 0.803 0.319 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 689317. 0.234 -0.544 0.896 0.789 0.399 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 1349433. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 455709. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 181393. 0.268 -0.184 0.896 0.754 0.854 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 906965. 0.239 -0.704 0.449 0.771 0.300 ++--- -+++- ---+- -++-- --+-+ -+--+ -+-+- --+++ -+ 340521. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1702605. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 124417. 0.288 -0.820 0.898 0.743 0.305 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +---+ ++ 622085. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1013273. 0.265 -0.809 0.869 0.752 0.285 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 872061. 0.193 -0.768 0.882 0.811 0.226 +---- --++- +-++- +-++- +--++ +++-- +--+- ---++ -+ 166001. 0.214 -0.627 0.896 0.803 0.319 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 830005. 0.433 -0.891 0.501 0.650 0.437 +--++ --++- -+-+- +-+-+ -+--+ ++--- -+-+- -+-+- -- 2052873. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1875757. 0.216 -0.482 0.869 0.806 0.434 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 990177. 0.221 -0.768 0.896 0.794 0.254 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 756581. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1685753. 0.283 -0.885 0.339 0.744 0.287 ++--- -+++- ---+- --+-- -++-+ -++-+ ---+- -++++ -- 40157. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 200785. 0.235 -0.539 0.869 0.788 0.404 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 1465441. 0.221 -0.664 0.896 0.796 0.302 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 854997. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 399017. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 252273. 0.219 -0.672 0.869 0.795 0.296 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 384225. 0.193 -0.768 0.882 0.811 0.226 +---- --++- +-++- +-++- +--++ +++-- +--+- ---++ -+ 984441. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1217017. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 403405. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1642629. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 80681. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1696517. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1921689. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 76845. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2017025. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1298669. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1995085. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 719357. 0.264 -0.802 0.869 0.754 0.287 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 718581. 0.217 -0.488 0.869 0.801 0.431 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 1433161. 0.193 -0.768 0.882 0.811 0.226 +---- --++- +-++- +-++- +--++ +++-- +--+- ---++ -+ 1227053. 0.193 -0.768 0.882 0.811 0.226 +---- --++- +-++- +-++- +--++ +++-- +--+- ---++ -+ 1940833. 0.245 -0.619 0.869 0.775 0.354 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 1955161. 0.237 -0.784 0.896 0.781 0.265 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 946769. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1391373. 0.265 -0.809 0.869 0.752 0.285 +--+- +---+ +--++ +-++- --+-+ +-++- ++++- +-++- -+ 1612985. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1848721. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2052569. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1206709. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1229893. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 813081. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 866769. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 887205. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1816769. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1226617. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 522161. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1804545. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2058549. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 844345. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1292065. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 140397. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1764893. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 27421. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 772409. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 360909. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1250977. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 471113. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2060581. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 384609. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1663073. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 742953. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 623117. 0.221 -0.576 0.896 0.800 0.362 +---- +-+-- +--++ +-++- +-+-+ ++++- +-++- +--++ -+ 773577. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 123529. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1667133. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 190493. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 785089. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2068701. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1288373. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1292929. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 228133. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 360469. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 875033. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 457529. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1223541. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 367553. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 916945. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 305993. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 170401. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1358369. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1199129. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 328605. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1517285. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1128017. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 784785. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 389721. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 404793. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1233589. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 534001. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 390421. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1212533. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1760641. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 349205. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1231117. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 288593. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 827117. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 961701. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 484045. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1430601. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 477149. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 861549. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 417449. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 873013. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 422185. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 344325. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 84437. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1332017. 0.043 -0.999 0.856 1.164 0.043* +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1340501. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1071101. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1161201. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1611701. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 253249. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 39769. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 776821. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1786953. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 633633. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1160761. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1756049. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1668925. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 757645. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 793581. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 355657. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 800557. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2034717. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1046341. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1205885. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1288597. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1691073. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 391669. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 90533. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 338589. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 178949. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 381709. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 830865. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 21601. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 10693. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 380585. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1326009. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1589949. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 724129. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 455133. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 437537. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 452665. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1611337. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1589573. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1253501. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 147469. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 760021. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 506989. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2057037. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 737345. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 782429. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1295889. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1830777. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 459065. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1740193. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 52613. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1277081. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1314753. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 505421. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1768433. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1597953. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2052077. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1321. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 773117. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1972193. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 339573. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 357605. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 813869. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 97469. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 6605. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 33565. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1331585. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 366469. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1200577. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 808673. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 925357. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1241433. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2084081. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 363025. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 339449. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 795965. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1286521. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 488085. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 72605. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1218569. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2063493. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 362253. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 392533. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2087029. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 453101. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2061733. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 5965. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1276581. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1473817. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1238641. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1824129. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1695737. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1264885. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1234897. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1774901. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1269029. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 450385. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 2057033. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 485897. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 745625. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1246969. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ 1661665. 0.043 -0.999 0.856 1.164 0.043 +--+- ---++ +-++- +-++- ---++ +-+-- ++-+- --++- -+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 200 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 1 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 8 0.240 - 0.260 2 0.260 - 0.280 3 0.280 - 0.300 9 0.300 - 0.320 6 0.320 - 0.340 2 0.340 - 0.360 2 0.360 - 0.380 9 0.380 - 0.400 1 0.400 - 0.420 3 0.420 - 0.440 4 0.440 - 0.460 0 0.460 - 0.480 1 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 4 256. Phase sets refined - best is code 1332017. with CFOM = 0.0434 0.9 seconds CPU time Tangent expanded to 993 out of 993 E greater than 1.200 Highest memory used = 4103 / 5614 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 20 GRID -1.471 -2 -2 1.471 2 2 E-Fourier for 2007src0400 in P2(1)/c Maximum = 338.19, minimum = -69.86 highest memory used = 8815 / 10210 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.5685 0.4636 0.0707 1.0000 338.2 CL2 0.8251 0.4643 0.2064 1.0000 328.4 CL3 0.5902 0.3049 0.2060 1.0000 311.3 P4 0.0394 0.4129 0.1892 1.0000 279.0 P5 0.5589 0.8032 0.2137 1.0000 261.4 P6 0.1107 0.0934 0.2093 1.0000 254.0 P7 0.6247 0.1344 0.1903 1.0000 232.1 Peak list optimization RE = 0.175 for 19 surviving atoms and 993 E-values Highest memory used = 1630 / 8937 0.0 seconds CPU time E-Fourier for 2007src0400 in P2(1)/c Maximum = 346.79, minimum = -79.62 highest memory used = 8871 / 10210 0.1 seconds CPU time Peak list optimization RE = 0.200 for 23 surviving atoms and 993 E-values Highest memory used = 1686 / 8937 0.0 seconds CPU time E-Fourier for 2007src0400 in P2(1)/c Maximum = 338.84, minimum = -63.76 highest memory used = 8871 / 10210 0.0 seconds CPU time Molecule 1 scale 0.577 inches = 1.465 cm per Angstrom P6 20 16 16 24 18 19 P7 12 P4 P7 19 13 17 CL3 27 4 22 18 20 CL3 15 CL2 5 P6 P5 3 2 1 26 23 25 1*L1 21 30 29 31 28 16 28 P4 31 29 21 CL1 8 26 1 23 P7 27 P4 5 P5 13 7 12 6 19 30 24 14 9 25 8 P6 1014 24 19 12 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.5685 0.4636 0.0707 1.000 3.18 0 CL2 2.764 0 CL3 2.795 58.6 0 1 1.717 134.3 127.8 0 2 1.619 88.1 29.6 106.5 0 3 1.560 30.8 89.3 114.8 118.6 0 4 3.235 29.1 29.6 137.7 59.0 59.7 0 5 2.778 127.1 104.8 23.1 85.0 121.1 118.6 0 11 1.127 62.5 36.7 97.2 45.6 84.9 42.8 76.1 0 15 2.469 35.8 22.9 138.7 52.4 66.6 7.2 117.8 41.8 0 21 1.201 103.9 147.3 84.6 150.3 78.5 128.9 107.5 162.4 132.4 0 23 2.653 144.0 94.3 43.7 66.5 151.9 120.1 31.4 81.6 115.3 110.7 0 26 1.175 65.6 123.3 97.9 152.5 36.5 94.4 116.6 119.9 100.6 42.8 140.4 0 28 1.105 111.9 83.8 44.2 67.5 117.5 97.9 21.4 55.1 96.6 128.8 35.9 0 29 1.899 94.0 141.6 51.9 148.7 65.8 118.5 68.9 108.9 125.4 58.7 95.6 0 30 3.062 57.9 116.1 92.8 144.5 27.1 86.6 106.6 103.6 93.6 58.8 136.1 0 31 1.136 132.1 73.7 72.0 44.1 161.4 103.1 58.4 76.9 96.6 120.0 28.5 1 CL1 2.470 150.9 150.3 43.8 121.0 120.3 178.5 62.8 138.5 172.2 50.2 60.7 10 1 1.712 124.1 129.7 87.8 117.3 107.9 134.5 105.3 162.9 132.5 34.1 91.1 11 5 2.747 100.1 121.6 106.3 123.5 86.1 114.6 126.9 156.5 114.8 28.5 115.0 24 21 1.937 164.7 125.9 30.5 96.8 140.1 152.4 39.7 111.4 147.7 78.7 32.4 26 23 2.592 90.2 138.8 93.0 154.1 65.0 116.1 116.0 149.8 120.4 13.8 123.8 30 26 2.649 176.3 124.6 42.7 95.0 145.8 154.0 51.3 118.5 147.4 74.3 37.0 32 28 2.588 132.4 151.2 67.5 130.9 106.5 153.6 87.8 163.6 153.7 28.6 83.0 33 29 2.314 151.0 106.5 74.7 81.3 151.0 132.5 78.9 122.3 125.6 75.1 52.9 CL2 0. 0.8251 0.4643 0.2064 1.000 2.32 0 CL1 2.764 0 CL3 2.721 61.3 0 P4 2.017 120.2 121.0 0 P6 1.994 126.9 126.4 99.8 0 2 3.156 30.8 30.5 127.6 132.6 0 3 1.634 29.3 90.5 108.8 108.8 60.0 0 4 1.573 92.3 31.1 108.8 107.1 61.5 121.3 0 11 2.457 24.0 45.3 140.7 117.2 19.0 48.6 74.0 0 15 1.633 62.2 2.2 118.8 127.8 31.5 91.5 30.4 46.9 0 17 1.186 143.4 82.3 74.7 76.4 112.7 172.7 51.5 124.7 81.3 0 20 2.128 116.7 175.0 55.4 58.6 147.5 87.8 150.9 134.5 173.3 99.4 0 26 2.518 25.2 86.1 105.1 117.1 55.8 8.4 117.2 47.2 86.8 165.9 91.6 0 30 2.833 66.3 127.0 91.3 80.4 96.7 37.1 156.4 82.6 128.2 150.2 52.0 CL3 0. 0.5902 0.3049 0.2060 1.000 1.97 0 CL1 2.795 0 CL2 2.721 60.1 0 P5 2.002 123.8 125.9 0 P7 1.984 121.3 121.2 101.8 0 2 1.601 29.9 90.0 105.6 109.8 0 3 3.185 29.3 30.9 130.0 128.1 59.1 0 4 1.597 90.6 30.6 108.7 109.0 120.3 61.3 0 11 2.009 19.6 60.4 106.5 139.9 35.1 32.5 88.2 0 15 1.091 61.5 3.2 128.0 118.0 91.5 32.5 29.6 62.8 0 17 2.818 84.7 24.6 115.1 109.1 114.6 55.5 6.9 83.8 23.3 0 28 2.892 22.3 72.9 101.5 133.2 24.1 44.0 100.9 12.8 75.2 96.6 0 31 2.706 23.8 83.8 109.8 112.6 6.2 52.9 114.2 30.4 85.3 108.4 20.6 P4 0. 1.0394 0.4129 0.1892 1.000 2.80 0 CL2 2.017 0 17 2.052 33.9 0 18 3.182 82.1 82.6 0 20 1.930 65.2 81.4 29.1 6 P6 3.686 114.5 94.0 143.1 171.3 17 16 2.870 122.4 94.1 62.9 92.0 80.9 25 22 3.138 97.0 130.8 97.0 76.3 112.2 129.6 P5 0. 0.4411 0.3032 0.2863 1.000 1.01 0 CL3 2.002 0 16 1.860 135.3 0 27 1.466 84.5 134.4 15 13 2.832 95.2 102.7 41.8 P6 0. 0.8893 0.5934 0.2907 1.000 1.64 0 CL2 1.994 0 17 2.066 33.9 0 18 2.356 108.0 106.8 0 20 2.019 64.0 79.0 46.8 0 30 3.180 61.4 93.8 80.2 45.1 4 P4 3.686 143.3 170.0 63.6 91.6 81.9 22 19 3.358 125.0 102.5 37.9 80.0 118.1 72.0 29 25 3.070 143.5 120.5 105.2 151.7 140.5 67.0 75.8 P7 0. 0.6247 0.1344 0.1903 1.000 2.16 0 CL3 1.984 0 19 2.013 101.9 0 27 2.565 61.1 158.4 18 16 2.582 176.7 77.6 118.6 19 18 1.994 90.2 62.6 102.1 86.7 23 20 3.328 105.0 80.9 90.6 71.7 26.0 1 120. 0.4187 0.5612 0.0331 1.000 3.31 0 CL1 1.717 0 5 1.374 127.6 0 21 2.000 36.7 163.7 0 23 1.843 96.3 52.1 116.9 0 28 1.204 39.8 88.0 76.5 72.4 0 29 1.591 69.9 135.2 52.8 166.1 94.9 0 31 1.742 38.3 99.3 65.0 58.1 34.8 108.2 1 CL1 1.712 92.2 125.5 62.3 93.6 124.3 88.9 91.7 24 21 0.984 87.2 97.1 80.0 51.6 96.5 126.7 62.5 43.2 30 26 1.812 97.2 94.3 85.6 54.8 106.9 126.8 73.4 38.8 10.9 2 103. 0.4925 0.3602 0.1189 1.000 2.62 0 CL1 1.619 0 CL2 3.156 61.1 0 CL3 1.601 120.5 59.5 0 11 1.157 44.1 43.9 92.0 0 15 1.961 86.7 25.8 33.8 64.4 0 28 1.573 40.5 82.5 131.3 41.0 105.3 0 31 1.127 44.5 105.5 165.0 76.0 131.2 40.3 3 96. 0.7266 0.5212 0.1174 1.000 2.99 0 CL1 1.560 0 CL2 1.634 119.9 0 CL3 3.185 61.4 58.7 0 11 1.842 37.6 89.8 35.9 0 21 1.769 41.7 147.6 98.3 79.1 0 26 0.932 48.7 156.8 107.5 85.2 9.9 0 29 1.901 65.7 156.5 119.6 83.9 52.8 45.1 0 30 1.819 129.8 110.1 166.3 146.3 95.0 85.7 66.9 4 95. 0.7528 0.3634 0.2534 1.000 1.78 0 CL1 3.235 0 CL2 1.573 58.6 0 CL3 1.597 59.8 118.3 0 15 0.844 21.4 78.7 39.7 0 17 1.247 106.5 48.0 164.2 125.3 5 93. 0.2811 0.5770 0.0616 1.000 2.84 0 CL1 2.778 0 1 1.374 29.3 0 7 1.573 139.1 112.1 0 23 1.474 69.6 80.6 134.8 0 28 1.795 13.0 42.1 147.9 69.1 24 21 1.785 43.9 33.1 117.9 51.9 54.4 6 85. 0.0432 0.7134 0.0646 1.000 2.46 0 7 1.563 0 9 1.423 114.6 7 82. 0.2025 0.6997 0.0341 1.000 2.97 0 5 1.573 0 6 1.563 111.0 0 13 1.247 94.3 122.4 8 79. -0.1866 0.8252 0.0620 1.000 2.14 0 9 1.398 0 10 1.765 112.1 0 25 1.691 53.5 88.5 34 30 1.982 91.7 153.0 96.4 9 73. -0.0424 0.8179 0.0360 1.000 2.59 0 6 1.423 0 8 1.398 113.0 0 25 1.414 115.7 73.9 10 42. -0.2876 0.9576 0.0287 1.000 2.30 0 8 1.765 0 14 0.953 99.0 0 24 1.383 119.6 71.6 11 42. 0.5442 0.4529 0.1367 1.000 2.54 0 CL1 1.127 0 CL2 2.457 93.5 0 CL3 2.009 123.7 74.3 0 2 1.157 90.3 117.1 52.8 0 3 1.842 57.5 41.7 111.6 130.0 0 15 1.794 113.4 41.6 32.7 80.1 80.1 0 26 1.993 30.7 68.0 126.8 116.6 27.8 100.9 0 28 1.033 61.4 142.8 141.8 91.6 102.0 170.4 78.4 0 31 1.407 51.8 137.8 103.4 51.0 109.3 124.1 82.4 46.4 12 37. 0.2986 0.8675 0.0183 1.000 3.27 0 13 1.460 16 14 1.947 144.6 21 19 1.770 119.9 94.9 28 24 1.275 148.4 46.4 58.2 13 36. 0.3231 0.7573 0.0661 1.000 2.86 0 7 1.247 0 12 1.460 102.6 31 27 1.995 120.1 135.6 14 36. -0.2635 0.9641 -0.0266 1.000 2.84 0 10 0.953 0 24 1.411 68.5 0 25 2.026 101.9 128.6 13 12 1.947 86.9 40.9 162.4 15 36. 0.6888 0.3647 0.2059 1.000 2.12 0 CL1 2.469 0 CL2 1.633 82.0 0 CL3 1.091 95.6 174.6 0 2 1.961 40.9 122.6 54.7 0 4 0.844 151.4 70.8 110.6 161.7 0 11 1.794 24.8 91.5 84.5 35.5 144.1 0 17 1.866 120.9 38.9 143.3 161.4 33.1 127.3 16 35. 0.3142 0.4141 0.3250 1.000 0.46 0 P5 1.860 17 34. 0.8836 0.4138 0.2698 1.000 1.82 0 CL2 1.186 0 CL3 2.818 73.1 0 P4 2.052 71.4 115.4 0 P6 2.066 69.7 118.8 96.3 0 4 1.247 80.5 8.9 123.5 118.6 0 15 1.866 59.9 13.4 106.8 111.9 21.7 18 31. 1.1422 0.6588 0.2787 1.000 2.13 0 P4 3.182 0 P6 2.356 65.3 0 20 1.767 32.1 56.5 9 P7 1.994 99.4 147.6 124.4 19 31. 0.7431 0.1352 0.0947 1.000 3.22 0 P7 2.013 14 12 1.770 138.6 27 24 1.542 145.1 44.6 20 30. 1.0133 0.5809 0.1973 1.000 2.68 0 CL2 2.128 0 P4 1.930 59.4 0 P6 2.019 57.4 101.9 0 18 1.767 129.5 118.7 76.7 21 30. 0.6221 0.4970 0.0115 1.000 3.81 0 CL1 1.201 0 1 2.000 58.7 0 3 1.769 59.8 94.0 0 26 0.867 67.0 92.2 10.7 0 29 1.637 82.4 50.7 67.7 59.3 0 31 2.024 29.1 51.3 88.8 95.9 94.5 1 CL1 1.937 101.3 51.5 144.0 138.5 80.2 77.4 10 1 0.984 102.7 100.0 146.5 156.7 142.5 77.0 62.3 11 5 1.785 132.8 146.6 119.1 121.2 144.0 119.9 96.4 49.8 26 23 1.454 154.9 133.7 95.5 89.1 92.4 172.8 102.0 96.4 52.9 32 28 1.638 130.8 86.2 165.5 154.9 101.9 102.4 34.8 46.9 63.1 74.3 35 31 1.557 127.4 68.8 130.1 119.7 65.4 110.8 35.9 83.3 90.9 70.6 37.1 23 29. 0.2554 0.4558 0.0289 1.000 3.10 0 CL1 2.653 0 1 1.843 40.0 0 5 1.474 79.0 47.3 0 28 1.873 20.2 37.8 63.5 0 31 1.742 18.2 58.1 95.5 32.5 24 21 1.454 45.5 32.0 75.2 57.3 57.5 30 26 1.681 71.4 61.7 96.3 87.0 76.7 31.0 24 29. -0.2025 1.0601 0.0259 1.000 2.45 0 10 1.383 0 14 1.411 39.9 13 12 1.275 105.8 92.8 20 19 1.542 101.5 136.2 77.2 25 29. -0.1611 0.8065 -0.0389 1.000 3.11 0 8 1.691 0 9 1.414 52.6 0 14 2.026 69.4 95.2 26 29. 0.6747 0.5223 0.0602 1.000 3.44 0 CL1 1.175 0 CL2 2.518 89.2 0 3 0.932 94.8 14.8 0 11 1.993 29.4 64.8 67.0 0 21 0.867 70.2 145.5 159.3 99.5 0 29 1.408 94.2 121.1 106.9 93.1 88.8 0 30 1.980 151.1 77.1 66.3 123.7 132.8 72.3 10 1 1.812 66.0 133.2 147.5 95.0 12.4 100.6 140.5 26 23 1.681 129.4 128.4 130.6 158.5 59.8 92.2 77.7 63.6 27 28. 0.5367 0.2033 0.3257 1.000 0.79 0 P5 1.466 0 P7 2.565 96.5 15 13 1.995 108.8 126.5 28 28. 0.4589 0.4917 0.0901 1.000 2.84 0 CL1 1.105 0 CL3 2.892 73.9 0 1 1.204 96.0 169.1 0 2 1.573 72.0 24.6 148.5 0 5 1.795 145.6 139.6 49.9 133.1 0 11 1.033 63.5 25.4 151.5 47.3 149.3 0 23 1.873 123.9 112.1 69.8 92.4 47.3 137.5 0 31 1.020 64.5 69.3 102.9 45.6 113.1 86.5 66.7 24 21 1.638 87.6 136.5 36.6 112.4 62.5 147.7 48.4 67.1 29 28. 0.5849 0.6265 0.0476 1.000 3.42 0 CL1 1.899 0 1 1.591 58.2 0 3 1.901 48.5 104.2 0 21 1.637 38.8 76.6 59.4 0 26 1.408 38.1 94.8 28.0 32.0 35 31 1.727 86.1 75.8 112.4 55.0 84.6 30 28. 0.8215 0.6561 0.0929 1.000 3.36 0 CL1 3.062 0 CL2 2.833 55.8 0 P6 3.180 86.3 38.2 0 3 1.819 23.0 32.8 66.1 0 26 1.980 10.7 60.0 93.8 28.0 12 8 1.982 132.6 154.3 117.1 151.2 133.7 31 28. 0.4526 0.4132 0.0588 1.000 3.12 0 CL1 1.136 0 CL3 2.706 82.5 0 1 1.742 69.6 131.8 0 2 1.127 91.3 8.8 136.4 0 11 1.407 51.3 46.2 86.3 52.9 0 21 2.024 30.9 108.6 63.7 117.1 82.1 0 23 1.742 133.3 126.4 63.9 119.4 119.6 120.7 0 28 1.020 61.4 90.0 42.3 94.1 47.1 78.7 80.8 24 21 1.557 90.6 165.8 34.1 167.2 120.3 69.2 51.9 75.8 33 29 1.727 106.0 134.4 91.8 131.7 156.2 75.8 80.2 133.9 59.5 Atom Code x y z Height Symmetry transformation CL1 1 0.4315 0.5364 -0.0707 4.28 1.0000-X 1.0000-Y 0.0000-Z CL3 2 1.4098 0.8049 0.2940 2.39 2.0000-X 0.5000+Y 0.5000-Z P4 3 0.0394 0.4129 0.1892 1.30 -1.0000+X 0.0000+Y 0.0000+Z P4 4 0.9606 0.9129 0.3108 1.57 2.0000-X 0.5000+Y 0.5000-Z P5 5 0.5589 0.8032 0.2137 1.86 1.0000-X 0.5000+Y 0.5000-Z P6 6 1.1107 0.0934 0.2093 2.71 2.0000-X -0.5000+Y 0.5000-Z P6 7 -0.1107 0.9066 -0.2093 4.75 -1.0000+X 1.5000-Y -0.5000+Z P7 8 0.3753 0.6344 0.3097 0.70 1.0000-X 0.5000+Y 0.5000-Z P7 9 1.3753 0.6344 0.3097 2.19 2.0000-X 0.5000+Y 0.5000-Z 1 10 0.5813 0.4388 -0.0331 4.16 1.0000-X 1.0000-Y 0.0000-Z 5 11 0.7189 0.4230 -0.0616 4.62 1.0000-X 1.0000-Y 0.0000-Z 8 12 0.8134 0.8252 0.0620 3.63 1.0000+X 0.0000+Y 0.0000+Z 12 13 -0.2986 1.1325 -0.0183 2.71 0.0000-X 2.0000-Y 0.0000-Z 12 14 0.7014 0.1325 -0.0183 4.19 1.0000-X 1.0000-Y 0.0000-Z 13 15 0.6769 0.2573 0.4339 0.00 1.0000-X -0.5000+Y 0.5000-Z 14 16 0.2635 1.0359 0.0266 3.14 0.0000-X 2.0000-Y 0.0000-Z 16 17 1.3142 0.4141 0.3250 1.96 1.0000+X 0.0000+Y 0.0000+Z 16 18 0.6858 -0.0859 0.1750 2.39 1.0000-X -0.5000+Y 0.5000-Z 18 19 0.8578 0.1588 0.2213 2.23 2.0000-X -0.5000+Y 0.5000-Z 19 20 -0.2569 1.1352 0.0947 1.74 -1.0000+X 1.0000+Y 0.0000+Z 19 21 0.2569 0.8648 -0.0947 4.24 1.0000-X 1.0000-Y 0.0000-Z 19 22 1.2569 0.6352 0.4053 1.14 2.0000-X 0.5000+Y 0.5000-Z 20 23 0.9867 0.0809 0.3027 1.67 2.0000-X -0.5000+Y 0.5000-Z 21 24 0.3779 0.5030 -0.0115 3.65 1.0000-X 1.0000-Y 0.0000-Z 22 25 1.0000 0.5000 0.0000 4.48 1.0000+X 0.0000+Y 0.0000+Z 23 26 0.7446 0.5442 -0.0289 4.36 1.0000-X 1.0000-Y 0.0000-Z 24 27 0.7975 0.0601 0.0259 3.93 1.0000+X -1.0000+Y 0.0000+Z 24 28 0.2025 0.9399 -0.0259 3.53 0.0000-X 2.0000-Y 0.0000-Z 25 29 0.8389 0.6935 0.4611 0.00 1.0000+X 1.5000-Y 0.5000+Z 26 30 0.3253 0.4777 -0.0602 4.02 1.0000-X 1.0000-Y 0.0000-Z 27 31 0.4633 0.7033 0.1743 2.08 1.0000-X 0.5000+Y 0.5000-Z 28 32 0.5411 0.5083 -0.0901 4.62 1.0000-X 1.0000-Y 0.0000-Z 29 33 0.4151 0.3735 -0.0476 4.04 1.0000-X 1.0000-Y 0.0000-Z 30 34 -0.1785 0.6561 0.0929 1.86 -1.0000+X 0.0000+Y 0.0000+Z 31 35 0.5474 0.5868 -0.0588 4.34 1.0000-X 1.0000-Y 0.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 22 29. 0.0000 0.5000 0.0000 0.500 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0400 finished at 17:44:55 Total CPU time: 1.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++