+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 17:42:10 on 04 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL SHELXL INS file, from DIRDIF output for S92 CELL 0.71073 12.6771 16.0582 16.0851 110.325 93.158 96.365 ZERR 2.00 0.0025 0.0032 0.0032 0.030 0.030 0.030 LATT 1 SFAC C H SI P RU UNIT 132 132 4 8 2 V = 3036.23 At vol = 20.8 F(000) = 1188.0 mu = 0.44 mm-1 Max single Patterson vector = 170.6 cell wt = 2280.64 rho = 1.247 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 42694 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 16. 20. 20. 54.92 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 3 2 984.04 10.03 403.04 1 2 3 68.57 0.24 236.30 1 3 3 53.63 0.48 26.67 2 4 3 81.29 0.35 84.64 5 4 3 125.94 0.49 77.89 1 0 4 98.70 0.46 23.15 1 2 4 24.12 0.35 5.73 1 3 4 24.47 0.34 5.82 7 3 4 57.46 0.37 86.72 8 4 4 39.47 0.62 49.01 2 5 4 15.05 0.33 5.48 4 7 4 18.21 0.52 6.36 6 9 4 30.52 0.59 12.42 1 3 5 27.54 0.24 8.84 9 3 5 43.68 1.07 19.87 10 3 5 16.52 0.70 7.16 1 4 5 10.72 0.23 4.29 2 5 5 83.66 2.51 12.64 2 0 6 205.45 3.85 20.33 1 1 6 9.62 0.28 1.58 1 2 6 96.94 0.37 66.41 1 3 6 21.70 0.34 4.98 1 4 6 10.44 0.39 1.99 9 4 6 1.11 0.23 1.25 0 -7 7 133.76 4.10 23.63 2 0 7 142.06 0.48 39.58 1 1 7 86.26 1.55 8.94 1 2 7 50.77 0.36 18.61 1 3 7 40.24 0.36 12.97 1 5 7 27.34 0.46 7.94 2 8 7 30.26 0.57 10.19 2 9 7 82.40 0.82 52.92 2 0 8 56.84 0.45 8.79 1 2 8 113.49 0.50 90.37 1 4 8 11.76 0.33 3.22 1 6 8 40.64 0.69 11.57 9 -2 9 20.24 0.91 5.41 1 2 9 10.69 0.42 2.67 1 3 9 14.78 0.42 3.25 1 7 9 50.40 0.70 18.64 1 8 9 25.84 0.77 7.53 1 9 9 23.73 0.67 8.19 1 2 10 41.49 0.48 11.94 1 3 10 27.56 0.66 6.07 7 -3 11 28.79 0.68 13.99 3 -1 11 111.45 0.83 32.00 2 0 11 136.05 0.73 67.62 0 7 12 24.18 0.93 5.72 13579 Unique reflections, of which 9975 observed R(int) = 0.0933 R(sigma) = 0.0855 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) 35. 94. 247. 367. 468. 541. 384. 523. 655. 945. 1304. 1743. 2024. N(measured) 36. 96. 262. 383. 502. 581. 424. 593. 778. 1096. 1562. 2327. 3578. N(theory) 52. 97. 262. 385. 504. 583. 426. 595. 782. 1099. 1570. 2350. 3700. 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 = 27839 / 67895 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 3692 3180 2736 2298 1954 1641 1383 1131 924 761 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.005 0.975 0.941 0.974 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR SHELXL INS file, from DIRDIF output for S92 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 20 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 375 mtpr 40 mnqr 10 TREF np 1024. nE 690 kapscal -0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -111 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 375 Reflections and 5628. unique TPR for phase annealing 690 Phases refined using 23520. unique TPR 1172 Reflections and 47046. unique TPR for R(alpha) 0.2 seconds CPU time 1997 Unique negative quartets found, 1997 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 17554 / 53898 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 2 2 3.140 0 8 2 2.857 0.38 -4 6 0 2.587 0.46 2 -14 12 3.247 0.43 -4 -4 10 2.616 0.86 10 -10 6 3.114 0.49 0 -2 12 2.835 0.39 0 -8 10 2.805 0.54 -4 -10 6 2.543 0.41 4 -6 2 2.304 0.99 -4 -10 8 2.535 0.40 -8 -4 6 2.422 0.55 6 -2 4 2.486 0.79 2 -4 2 2.538 0.56 2 -14 10 2.723 0.64 6 -4 4 1.981 0.42 6 -12 4 2.753 0.44 10 -4 6 3.128 0.85 4 10 6 2.736 0.38 0 -10 10 2.551 0.39 4 8 6 2.167 0.49 2 -6 2 1.985 0.41 10 -2 6 2.570 0.39 8 -6 4 2.627 0.38 -4 -2 10 2.163 0.42 -4 4 12 2.207 0.44 -4 12 4 2.536 0.51 0 0 12 2.436 0.39 -6 2 8 2.368 0.40 0 -10 12 2.198 0.40 -6 -10 8 2.059 0.43 -8 2 10 1.920 0.45 0 6 6 2.271 0.63 -8 -6 6 2.188 0.42 -4 -4 12 2.089 0.44 4 -8 14 2.155 0.56 -8 -6 8 2.184 0.41 -2 -2 14 2.105 0.66 6 -6 4 2.400 0.40 6 -10 2 1.930 0.41 -10 2 6 2.291 0.49 6 4 8 2.007 10 -8 6 2.328 0.83 -2 -8 12 1.893 0.50 -12 2 4 2.156 0.49 8 -12 2 1.945 0.44 -4 -10 10 2.211 0.41 -10 0 6 1.902 0.43 -10 -4 8 2.206 0.73 4 8 8 1.906 0.46 0 6 4 1.806 0.42 0 8 4 1.865 0.73 4 0 2 1.782 0.42 8 -4 4 1.624 0.66 -4 4 2 1.835 0.52 -6 10 0 1.840 0.83 -8 -4 4 2.110 0.40 -2 12 2 1.708 0.50 -6 -4 8 1.800 0.47 0 -2 14 1.682 0.52 -6 12 0 1.997 0.41 10 -10 4 1.793 0.44 0 -8 12 1.686 0.42 4 -6 12 2.010 0.41 -2 0 14 2.043 0.41 10 0 6 2.165 0.85 -2 8 4 1.822 0.43 6 -10 4 1.967 0.98 6 -12 2 1.718 0.55 -4 14 2 1.998 0.42 4 -4 2 1.717 0.43 -4 12 2 1.608 0.52 6 2 8 1.655 0.74 8 4 6 1.577 0.43 -6 -10 10 1.815 0.42 4 10 4 1.812 0.47 8 2 6 1.703 0.79 -6 4 8 1.962 0.48 4 -6 14 1.903 0.50 -4 14 0 2.049 0.43 4 4 2 1.656 0.50 -4 6 2 1.495 0.58 6 2 4 1.669 0.86 -6 4 12 1.935 0.51 -6 -12 8 2.123 0.42 10 -8 4 1.518 0.45 -4 -2 12 1.922 0.57 -10 -8 2 2.043 0.44 -2 -14 8 1.804 0.42 4 -8 12 1.759 0.46 Expected value of Sigma-1 = 0.496 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -1 -2 4 2.962 random phase 2 -3 1 3.472 random phase -4 -4 10 2.616 0 sigma-1 = 0.861 4 -6 2 2.304 0 sigma-1 = 0.993 2 -4 2 2.538 random phase 5 0 3 2.238 random phase 10 -4 6 3.128 0 sigma-1 = 0.852 -3 -3 5 2.454 random phase 0 -6 7 2.217 random phase -1 5 0 3.079 random phase 2 3 1 2.435 random phase 3 2 1 2.188 random phase -2 -2 3 1.993 random phase -1 1 2 2.001 random phase -4 -1 4 2.532 random phase 2 5 1 2.457 random phase 1 -4 1 2.070 random phase 10 -8 6 2.328 0 sigma-1 = 0.834 1 0 6 1.996 random phase 5 -2 3 1.962 random phase -3 1 5 1.970 random phase 3 -6 4 2.058 random phase 0 -2 7 2.129 random phase -4 -6 3 2.109 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 19 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 15463 / 204576 0.0 seconds CPU time STRUCTURE SOLUTION for SHELXL INS file, from DIRDIF output for S92 Phase annealing cycle: 1 Beta = 0.02916 Ralpha 0.237 0.021 0.321 0.023 0.401 0.022 0.020 0.023 0.019 0.023 0.562 0.386 0.222 0.026 0.019 0.467 0.278 0.125 0.448 0.023 Nqual 0.123-0.027 0.296 0.727-0.650 0.118 0.149 0.917 0.531 0.133 0.013 0.463-0.306-0.099 0.050 0.223-0.522-0.286-0.081 0.240 Mabs 0.764 1.127 0.708 1.167 0.663 1.124 1.139 1.170 1.130 1.138 0.598 0.670 0.778 1.106 1.110 0.635 0.736 0.879 0.638 1.118 Phase annealing cycle: 2 Beta = 0.03240 Ralpha 0.211 0.027 0.277 0.027 0.360 0.028 0.027 0.027 0.027 0.028 0.458 0.354 0.043 0.028 0.027 0.420 0.120 0.114 0.336 0.028 Nqual 0.608 0.106 0.404 1.000-0.147 0.740 0.106 1.000 1.000 0.740 0.015 0.447-0.143-0.224 0.106 0.018 0.078-0.774 0.065 0.740 Mabs 0.798 1.181 0.743 1.194 0.686 1.173 1.181 1.194 1.194 1.173 0.634 0.689 1.040 1.160 1.181 0.659 0.903 0.916 0.689 1.173 Phase annealing cycle: 3 Beta = 0.03600 Ralpha 0.202 0.027 0.265 0.027 0.348 0.028 0.027 0.027 0.027 0.028 0.464 0.324 0.024 0.028 0.027 0.412 0.037 0.114 0.305 0.028 Nqual 0.397 0.106 0.384 1.000-0.031 0.740 0.106 1.000 1.000 0.740 0.031 0.511 0.737-0.224 0.106 0.171 0.071-0.770-0.173 0.740 Mabs 0.806 1.181 0.751 1.194 0.694 1.173 1.181 1.194 1.194 1.173 0.633 0.707 1.176 1.160 1.181 0.666 1.070 0.918 0.711 1.173 Phase annealing cycle: 4 Beta = 0.04000 Ralpha 0.200 0.027 0.255 0.027 0.340 0.028 0.027 0.027 0.027 0.028 0.441 0.301 0.027 0.028 0.027 0.388 0.025 0.112 0.293 0.028 Nqual 0.303 0.106 0.067 1.000-0.070 0.740 0.106 1.000 1.000 0.740 0.176 0.399 1.000-0.224 0.106 0.139 0.776-0.814-0.174 0.740 Mabs 0.809 1.181 0.757 1.194 0.699 1.173 1.181 1.194 1.194 1.173 0.643 0.719 1.194 1.160 1.181 0.678 1.179 0.918 0.715 1.173 Phase annealing cycle: 5 Beta = 0.04445 Ralpha 0.202 0.027 0.236 0.027 0.351 0.028 0.027 0.027 0.027 0.028 0.422 0.265 0.027 0.028 0.027 0.382 0.027 0.112 0.286 0.028 Nqual 0.454 0.106-0.067 1.000 0.243 0.740 0.106 1.000 1.000 0.740 0.151 0.668 1.000-0.224 0.106 0.223 1.000-0.769-0.077 0.740 Mabs 0.807 1.181 0.773 1.194 0.694 1.173 1.181 1.194 1.194 1.173 0.649 0.743 1.194 1.160 1.181 0.678 1.194 0.919 0.718 1.173 Phase annealing cycle: 6 Beta = 0.04939 Ralpha 0.202 0.027 0.227 0.027 0.351 0.028 0.027 0.027 0.027 0.028 0.423 0.257 0.027 0.028 0.027 0.353 0.027 0.112 0.280 0.028 Nqual 0.522 0.106-0.059 1.000-0.005 0.740 0.106 1.000 1.000 0.740 0.144 0.478 1.000-0.224 0.106 0.162 1.000-0.726-0.083 0.740 Mabs 0.807 1.181 0.779 1.194 0.695 1.173 1.181 1.194 1.194 1.173 0.649 0.748 1.194 1.160 1.181 0.689 1.194 0.919 0.721 1.173 Phase annealing cycle: 7 Beta = 0.05487 Ralpha 0.201 0.027 0.217 0.027 0.341 0.028 0.027 0.027 0.027 0.028 0.411 0.251 0.027 0.028 0.027 0.309 0.027 0.111 0.279 0.028 Nqual 0.580 0.106 0.136 1.000 0.403 0.740 0.106 1.000 1.000 0.740-0.058 0.379 1.000-0.224 0.106 0.090 1.000-0.727-0.223 0.740 Mabs 0.808 1.181 0.788 1.194 0.699 1.173 1.181 1.194 1.194 1.173 0.657 0.753 1.194 1.160 1.181 0.715 1.194 0.920 0.721 1.173 Phase annealing cycle: 8 Beta = 0.06097 Ralpha 0.201 0.027 0.217 0.027 0.346 0.028 0.027 0.027 0.027 0.028 0.375 0.253 0.027 0.028 0.027 0.310 0.027 0.111 0.278 0.028 Nqual 0.449 0.106 0.233 1.000 0.410 0.740 0.106 1.000 1.000 0.740-0.177 0.425 1.000-0.224 0.106-0.008 1.000-0.726-0.406 0.740 Mabs 0.809 1.181 0.792 1.194 0.698 1.173 1.181 1.194 1.194 1.173 0.682 0.753 1.194 1.160 1.181 0.720 1.194 0.919 0.724 1.173 Phase annealing cycle: 9 Beta = 0.06774 Ralpha 0.202 0.027 0.216 0.027 0.338 0.028 0.027 0.027 0.027 0.028 0.269 0.249 0.027 0.028 0.027 0.301 0.027 0.112 0.277 0.028 Nqual 0.489 0.106 0.281 1.000 0.435 0.740 0.106 1.000 1.000 0.740-0.133 0.536 1.000-0.224 0.106 0.056 1.000-0.726-0.444 0.740 Mabs 0.809 1.181 0.792 1.194 0.701 1.173 1.181 1.194 1.194 1.173 0.749 0.753 1.194 1.160 1.181 0.727 1.194 0.919 0.725 1.173 Phase annealing cycle: 10 Beta = 0.07527 Ralpha 0.201 0.027 0.216 0.027 0.328 0.028 0.027 0.027 0.027 0.028 0.101 0.252 0.027 0.028 0.027 0.288 0.027 0.112 0.277 0.028 Nqual 0.619 0.106 0.281 1.000 0.592 0.740 0.106 1.000 1.000 0.740-0.267 0.410 1.000-0.224 0.106 0.111 1.000-0.726-0.444 0.740 Mabs 0.811 1.181 0.792 1.194 0.706 1.173 1.181 1.194 1.194 1.173 0.902 0.752 1.194 1.160 1.181 0.734 1.194 0.919 0.725 1.173 Phase refinement cycle: 1 Ralpha 1.297 0.270 1.395 0.237 2.216 0.264 0.270 0.237 0.237 0.264 0.280 1.852 0.237 0.300 0.270 1.788 0.237 0.883 1.918 0.264 Nqual 0.556 0.588 0.347 0.963 0.530 0.336 0.182 0.787 0.963-0.067 0.931 0.432 0.787-0.768 0.588 0.556 0.963 0.217-0.366 0.336 Mabs 0.461 0.683 0.450 0.700 0.382 0.687 0.683 0.700 0.700 0.687 0.681 0.408 0.700 0.669 0.683 0.413 0.700 0.519 0.405 0.687 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1551035. 0.203 0.272 0.318 0.812 1.696 +++-+ -++++ ++++- --+-- +---- ++--+ -+--+ ++-+- +++++ +---- +--++ -+-++ +--++ 1463719. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1027139. 0.237 0.272 0.160 0.783 1.730 -+++- +--++ +++-+ +-+-- --+-- -+-+- -+++- ++++- -++++ -+--- ++--+ -+--- -+-++ 941391. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 512651. 0.435 0.260 0.239 0.656 1.898 -+--- +-+++ --+-+ +-+-- ---+- +---+ +---- -+-+- --++- -+--+ +-+-+ ++--+ ----+ 466103. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 233363. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1166815. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1639771. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1907399. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 1148387. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1547631. 0.367 0.219 0.295 0.692 1.735 -++++ +--++ +++++ +-+-+ +-++- -+--+ -++++ -++-+ -++++ +++-+ +++-- ++--- -+--+ 1446699. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 942039. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 515891. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 482303. 0.306 0.533 -0.088 0.729 2.507 +--++ -+-++ ----- ----- ---++ +++-- +++-+ -+--+ -+--- ----+ --++- +++++ ++--- 314363. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1571815. 0.128 0.287 0.373 0.914 1.657 +++-- --+++ ++++- --++- ----+ --++- +---- ---++ --+-- -+++- -+-+- +++-- --+++ 1567619. 0.310 -0.348 0.001 0.711 0.672 +---+ ++-+- +---- -+-+- +--++ --+-- -++-+ ----+ --++- ---++ ++++- ---++ -+--- 1546639. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 1441739. 0.461 -0.311 0.045 0.645 0.869 -+-+- ---+- +--++ +++++ ----+ +-+-+ +-+++ ++--+ +++-+ ++--- ++-++ +---- +--+- 917239. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 391891. 0.359 -0.200 0.070 0.692 0.922 --+++ +--++ ++-++ +-+++ ---+- +-+-+ +---- -+--+ ----+ -++++ --+-+ -+--- -+--+ 1959455. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1408667. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 751879. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1662243. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 2019759. 0.208 0.535 0.309 0.805 2.413 +++-+ -++++ ++++- --+-+ +---- ++--+ -++-+ ++-++ +++++ +---+ +--++ -+-++ +---+ 1710187. 0.380 -0.432 -0.116 0.670 0.648 -+--+ ----- -++-- ++-+- +---+ ++--- +--++ +++++ +--++ -++-+ ----- --+-- ---++ 162327. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 811635. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 1961023. 0.204 0.399 0.318 0.811 2.024 +++-+ -++++ ++++- --+-- +---- ++--+ -+--+ ++-+- +++++ +---- +--++ -+-++ +--++ 1726759. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 394479. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 748895. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 740159. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1792303. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 777891. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1739763. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1647323. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1665739. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 2275. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1421875. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 1756239. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 284375. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1205407. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 999499. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1778083. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 393015. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1014407. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 194351. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 58279. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 772791. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 78603. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1434371. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1782147. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 155371. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1787123. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 776855. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 173987. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 82123. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 7959. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 2083551. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1934851. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 874007. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1876383. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1600155. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 789935. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1497075. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 415575. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 371659. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1710415. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1172539. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 850959. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1556851. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 836631. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1453475. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 342183. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1428483. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1973991. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 193983. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 406319. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 1590615. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 57947. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 565239. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 784239. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1795935. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 376195. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 244823. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 1280271. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1848295. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 119087. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 561447. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 154127. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 318811. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 369659. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 249335. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 18819. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1125179. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1061743. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1483327. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 210475. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1114411. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 834475. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 453587. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 750843. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 413671. 0.043 0.316 0.135 1.206 1.646 +--++ ++--- -+--+ -+--- ----+ -++-- ---++ -++-+ -++-- +--+- --+-- +++++ ++--+ 907031. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1268151. 0.049 -0.857 0.041 1.155 0.057* --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1803619. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 190223. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 1953167. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 350367. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 710019. 0.043 0.491 0.311 1.187 2.120 --+++ --+-+ ---++ -++++ +++-+ ---++ -+--+ ----+ -+-+- +---+ ----+ +---- +-+-- 875567. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 606467. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 472843. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 764667. 0.037 0.512 0.790 1.230 2.174 +---+ -++-+ +++++ --++- ----- -+--+ --+-- ++++- +-+++ ---++ -+-+- +-++- -+-+- 366131. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 902235. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 1518731. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 1799255. 0.048 -0.375 -0.001 1.153 0.379 -+-++ ---+- +-+-+ ++--- ---++ +---- +-+-+ +--++ ++--+ +++-- ++-+- +---- +--+- 580239. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 1274427. 0.044 -0.116 0.080 1.211 0.741 +++-+ -+-+- -+--+ +---+ ++++- ++-+- ++--- -++-- --+-- -+++- +---+ +-++- -++-- 1231395. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 2064243. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 1555839. 0.036 0.830 0.290 1.225 3.204 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 911895. 0.044 -0.031 0.268 1.189 0.888 -+--+ +-+++ ---++ +-++- ---+- +-+-+ +--+- ----- ---+- -++-+ +-+-- ++--+ ----+ 2096191. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1872983. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 561227. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1367731. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1099943. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 286415. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1118567. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 720063. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1973915. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 114039. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1180283. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 948699. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1363751. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1115879. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 160499. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 444371. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 623515. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 236227. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1288035. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1502891. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1928743. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1995895. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 64903. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1779271. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1752227. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 309239. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1116099. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1260219. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 347627. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 966575. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 905291. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 672283. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1911543. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 2002311. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1839839. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 853531. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 78255. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 621427. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 855459. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 406719. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 464427. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1434295. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 1447411. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 998599. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 593063. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ 512043. 0.049 -0.857 0.041 1.155 0.057 --+-+ +---- +-+-+ ----+ +++-- --++- -+++- +--+- +---+ ----- -++++ ++--+ --+++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 57 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 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 1 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 2 0.360 - 0.380 69 0.380 - 0.400 1 0.400 - 0.420 0 0.420 - 0.440 2 0.440 - 0.460 6 0.460 - 0.480 3 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 3 0.540 - 0.560 1 0.560 - 0.580 0 0.580 - 0.600 1 0.600 - 9.999 878 1024. Phase sets refined - best is code 1268151. with CFOM = 0.0574 13.9 seconds CPU time Tangent expanded to 3692 out of 3692 E greater than 1.200 Highest memory used = 14887 / 11074 0.3 seconds CPU time FMAP and GRID set by program FMAP 8 2 77 GRID -1.351 -1 -2 1.351 1 2 E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 515.68, minimum = -81.23 highest memory used = 9443 / 82306 0.2 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height RU1 0.8146 0.8810 0.2688 1.0000 515.7 RU2 0.6688 0.7809 0.1775 1.0000 501.9 RU3 0.7391 0.6475 0.1656 1.0000 500.2 RU4 0.8828 0.7460 0.2553 1.0000 497.8 SI5 0.6367 0.5961 0.2958 1.0000 129.7 SI6 0.7805 0.6931 0.3876 1.0000 129.5 SI7 0.5634 0.7302 0.3090 1.0000 113.5 SI8 0.0780 0.2604 0.2552 1.0000 104.3 SI9 0.0064 0.3966 0.2655 1.0000 104.0 SI10 0.9270 0.1568 0.1638 1.0000 102.1 SI11 0.8601 0.2950 0.1782 1.0000 98.2 Peak list optimization RE = 0.360 for 79 surviving atoms and 3692 E-values Highest memory used = 2258 / 33228 0.3 seconds CPU time E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 507.12, minimum = -90.94 highest memory used = 9531 / 82306 0.2 seconds CPU time Peak list optimization RE = 0.339 for 102 surviving atoms and 3692 E-values Highest memory used = 2346 / 33228 0.3 seconds CPU time E-Fourier for SHELXL INS file, from DIRDIF output for S92 Maximum = 504.00, minimum = -68.55 highest memory used = 9531 / 82306 0.2 seconds CPU time Molecule 1 scale 0.429 inches = 1.091 cm per Angstrom 9*08 70 SI10 109 24 44 99 61 23 17 54 60 51 36 105 34 46 31 40 94 27 87 30 41 110 32 77 28 72 87 27 94 74 RU1 5 56 18 59 3*6 49 8*2 55 25 5* 101 RU2 37 73 SI10 39 65 83 5*2 58 69 SI7 102 107 68 91 9*5 64 78 100 RU4 67 63 89 10 47 SI6 103 RU3 84 9 42 76 97 85 3*9 45 88 104 SI5 4*6 82 21 SI*0 6 43 82 SI5 98 7*6 96 22 71 85 76 84 47 66 14 57 11 35 52 2*6 13 91 33 58 57 66 RU2 96 98 92 59 SI9 72 16 88 SI11 9 8* 10 RU4 63 SI879 20 102 39 SI10 RU2 7 95 62 106 105 Atom Peak x y z SOF Height Distances and Angles RU1 0. 0.8146 0.8810 0.2688 1.000 2.59 0 RU2 2.358 0 RU4 2.367 82.4 0 12 1.847 118.7 51.2 0 17 2.746 84.4 164.7 131.4 0 23 2.408 96.2 178.1 130.7 15.0 0 24 3.410 127.0 149.9 102.0 42.6 31.7 0 25 2.939 83.1 78.9 54.0 91.8 102.3 96.6 0 27 2.811 152.6 81.5 35.6 107.5 100.3 68.9 72.2 0 30 2.204 171.8 99.4 58.3 92.6 82.1 50.5 89.4 22.8 0 32 3.245 95.2 93.1 56.9 80.4 88.4 79.2 17.5 63.8 76.8 0 34 1.855 100.5 148.9 102.9 28.5 32.7 34.3 70.8 82.6 73.8 55.9 0 40 2.787 151.6 108.3 86.9 87.0 72.3 49.9 124.2 55.5 35.1 110.0 83.8 0 41 1.851 78.8 119.7 154.3 64.8 58.6 77.5 151.6 128.5 106.8 145.1 91.1 0 49 1.978 81.7 79.4 118.4 106.3 99.0 108.5 154.9 116.7 106.5 172.2 131.7 0 50 2.773 106.7 62.2 22.3 114.9 119.6 98.6 31.9 46.0 67.7 35.7 87.7 0 53 3.242 84.6 81.2 118.2 105.3 97.4 105.6 157.8 114.5 103.6 174.2 129.9 0 54 3.453 159.4 117.4 74.6 75.2 64.1 32.7 94.6 39.1 18.0 78.8 59.7 0 61 3.299 144.1 126.2 77.1 63.6 55.6 25.0 82.3 44.7 30.3 65.3 43.6 0 69 3.083 133.8 58.1 55.0 137.1 122.5 96.7 109.0 49.8 52.1 108.9 125.7 0 74 1.992 92.6 93.6 59.0 79.3 87.8 80.0 16.6 66.5 79.3 2.7 55.5 0 77 2.809 83.0 101.5 136.6 84.5 77.0 89.9 165.9 121.9 104.3 164.9 109.6 RU2 0. 0.6688 0.7809 0.1775 1.000 2.46 0 RU1 2.358 0 RU3 2.361 96.7 0 RU4 3.114 48.9 47.8 0 SI7 2.862 99.7 78.8 88.8 0 17 3.439 52.6 148.5 101.2 97.8 0 18 1.801 116.9 117.6 133.7 46.6 77.7 0 25 3.541 55.5 85.4 61.1 44.2 71.6 75.3 0 28 1.802 122.4 131.0 153.8 117.3 78.6 72.3 139.8 0 39 1.957 92.4 84.5 87.6 160.3 101.9 138.5 144.8 67.1 0 51 2.385 82.4 178.6 131.3 102.4 30.9 63.7 95.0 49.1 94.5 0 56 1.836 96.4 122.2 119.2 151.7 74.1 105.2 144.7 35.1 38.9 57.0 0 59 2.723 142.8 114.2 154.9 68.5 92.8 30.3 105.0 49.5 110.0 67.0 84.6 0 62 2.764 95.9 101.9 103.5 164.2 89.7 122.8 151.3 50.5 18.4 77.2 20.7 0 67 1.872 132.2 48.5 89.9 102.6 156.9 109.1 131.1 82.6 58.0 131.6 82.8 0 72 2.759 138.7 124.4 171.6 92.6 86.8 50.2 124.8 25.4 88.3 56.4 60.4 0 76 3.351 149.0 55.5 102.1 88.8 155.9 90.6 126.1 77.8 73.0 125.1 89.1 0 77 3.440 54.1 104.2 75.4 153.8 65.8 138.2 109.6 80.9 41.8 74.5 46.6 0 78 3.598 151.5 82.5 123.8 52.0 120.3 43.3 96.2 75.9 115.7 98.8 108.1 0 91 2.387 174.5 81.3 128.9 74.8 128.5 60.1 119.1 62.1 92.5 99.6 89.0 18 58 3.282 163.8 93.8 140.0 94.4 117.7 68.1 138.1 42.5 76.3 86.9 67.4 37 102 3.340 95.0 83.1 88.4 157.8 104.3 137.3 146.6 66.6 2.8 96.0 39.8 RU3 0. 0.7391 0.6475 0.1656 1.000 2.47 0 RU2 2.361 0 RU4 2.322 83.3 0 SI5 2.832 101.8 99.6 0 11 3.574 123.0 151.6 86.1 0 13 3.473 149.1 127.2 79.5 26.3 0 14 2.376 177.5 99.1 77.4 54.8 28.6 0 21 1.861 118.8 81.9 26.3 92.5 75.3 61.3 0 22 1.899 149.2 107.0 104.8 45.1 29.8 30.4 91.7 0 45 2.061 95.2 95.2 158.6 73.6 79.2 85.1 145.1 55.7 0 48 3.366 98.9 97.1 154.7 70.3 75.3 81.3 141.7 51.8 4.0 0 52 2.791 167.7 86.2 86.3 66.3 41.1 14.6 65.7 31.0 79.3 76.0 0 67 1.795 51.4 123.2 119.5 75.4 100.7 127.0 145.7 101.1 62.6 64.4 132.1 0 76 2.801 80.5 157.9 98.4 42.6 68.9 97.3 119.2 80.6 71.5 70.8 107.8 0 90 1.912 107.1 165.0 88.9 15.8 42.0 70.6 101.5 58.6 73.6 71.1 82.1 0 104 1.818 118.0 57.8 128.6 97.0 81.6 64.0 102.5 53.2 49.8 49.3 50.3 RU4 0. 0.8828 0.7460 0.2553 1.000 2.60 0 RU1 2.367 0 RU2 3.114 48.7 0 RU3 2.322 97.5 48.9 0 SI6 2.872 102.3 92.2 80.6 0 9 1.837 121.6 138.2 117.3 127.2 0 10 2.033 101.0 91.4 80.8 151.8 47.6 0 12 1.882 49.9 89.6 129.5 72.9 113.0 135.1 0 15 2.098 81.1 129.0 170.5 90.5 70.8 108.6 43.3 0 19 1.848 130.4 148.6 118.5 56.4 72.5 116.7 80.4 57.7 0 27 3.396 54.9 100.9 145.7 85.7 96.0 120.9 17.4 28.7 77.6 0 42 1.834 117.5 115.2 95.7 23.0 104.7 141.5 75.5 76.8 33.4 82.7 0 43 2.834 136.9 169.4 124.4 77.9 50.4 95.6 91.1 55.9 22.0 82.4 54.9 0 52 3.510 149.5 101.2 52.5 80.4 75.8 71.5 151.6 129.4 76.7 154.3 76.1 0 63 2.773 96.7 125.4 130.4 140.9 25.2 49.8 95.0 59.1 85.4 77.8 118.6 0 64 1.840 79.5 105.0 121.6 157.5 42.7 44.2 92.6 67.5 105.2 77.0 137.6 0 69 2.720 74.2 118.3 154.0 125.0 53.6 76.8 63.6 34.6 83.8 46.5 110.0 0 96 2.447 178.8 131.8 82.9 76.7 59.0 80.1 129.0 98.3 48.6 124.3 61.4 0 104 2.048 123.9 85.6 48.7 111.3 68.6 41.2 173.8 139.3 105.7 161.7 110.2 29 88 3.246 112.1 108.6 92.5 145.5 30.7 17.2 132.4 96.8 100.0 115.6 128.0 SI5 0. 0.6367 0.5961 0.2958 1.000 1.28 0 RU3 2.832 0 SI6 2.324 81.5 0 SI7 2.385 79.0 84.5 0 21 1.426 35.3 59.6 103.7 0 26 3.030 76.5 81.2 153.2 49.5 0 85 2.099 117.2 157.0 111.1 127.9 89.9 25 82 2.985 78.5 159.9 89.7 103.5 96.0 41.8 38 103 3.135 151.9 81.7 77.0 140.7 122.7 85.4 115.7 SI6 0. 0.7805 0.6931 0.3876 1.000 1.40 0 RU4 2.872 0 SI5 2.324 98.4 0 6 2.660 95.5 136.4 0 19 2.405 39.8 123.6 55.9 0 21 2.021 66.1 37.5 118.6 86.2 0 25 2.420 79.5 99.4 123.8 104.1 110.1 0 32 3.255 84.2 108.6 113.9 102.7 120.9 10.9 0 38 1.594 72.0 142.3 23.9 32.9 110.3 113.8 106.6 0 42 1.384 31.2 117.4 64.6 8.8 80.0 100.2 100.4 41.7 0 50 2.232 61.7 133.8 88.9 68.7 122.7 39.4 34.6 74.6 67.8 0 74 3.239 62.6 104.6 118.5 87.7 103.9 17.4 22.3 102.6 83.2 29.5 0 99 2.425 86.3 162.7 58.9 69.8 152.3 65.0 55.1 54.9 74.5 35.9 62.7 35 100 3.124 151.8 99.4 86.5 135.7 136.3 76.2 69.5 105.3 143.0 90.3 91.8 SI7 0. 0.5634 0.7302 0.3090 1.000 1.25 0 RU2 2.862 0 SI5 2.385 100.4 0 5 1.380 73.5 170.3 0 18 2.086 38.9 131.2 39.9 0 25 2.491 82.5 95.8 90.8 101.1 0 32 3.231 86.4 107.7 79.7 96.7 13.3 0 59 3.147 53.6 121.8 48.5 23.2 124.3 119.0 0 65 2.749 92.8 112.4 61.3 61.2 151.8 139.3 40.0 0 68 2.210 139.2 93.8 86.6 105.7 134.1 125.2 86.4 46.6 0 74 3.100 63.8 107.3 77.0 80.5 20.9 22.8 103.7 137.0 145.9 0 78 2.910 77.1 91.8 79.6 60.0 159.2 156.5 37.5 28.4 64.3 138.7 0 80 1.807 124.5 131.1 52.5 86.4 107.2 94.5 79.1 53.4 40.0 109.2 81.6 0 110 3.410 97.1 136.0 40.2 58.6 126.4 113.4 46.4 26.4 49.5 116.6 53.5 36 101 3.016 152.0 101.8 86.4 126.2 78.5 70.7 124.2 94.4 55.6 93.2 118.8 SI8 0. 1.0780 0.2604 0.2552 1.000 2.19 0 SI9 2.416 0 SI10 2.425 96.8 0 20 2.886 91.4 89.2 0 79 1.875 86.9 86.1 5.9 40 106 3.171 143.7 109.8 112.6 118.4 SI9 0. 1.0064 0.3966 0.2655 1.000 2.19 0 SI8 2.416 0 SI11 2.350 82.7 0 26 2.981 144.4 63.8 0 29 3.421 135.3 78.6 52.2 0 33 1.894 147.3 76.6 17.6 64.5 0 98 2.830 108.6 65.1 69.2 27.0 85.2 11 16 2.933 87.0 88.9 103.2 52.7 117.2 35.5 17 57 2.907 117.4 116.7 89.7 43.7 94.5 51.6 40.1 SI10 0. 0.9270 0.1568 0.1638 1.000 2.03 0 SI8 2.425 0 SI11 2.403 81.4 0 95 2.376 165.9 92.1 8 7 3.052 90.5 92.3 77.2 39 105 3.356 71.8 147.5 117.9 105.6 SI11 0. 0.8601 0.2950 0.1782 1.000 2.03 0 SI9 2.350 0 SI10 2.403 99.2 0 8 3.013 91.5 86.1 0 26 2.869 68.9 163.5 105.0 0 81 1.887 92.2 86.0 0.7 105.3 0 98 2.817 65.7 115.4 37.1 71.0 37.7 5 73. 0.5175 0.8015 0.3011 1.000 1.31 0 SI7 1.380 0 18 1.357 99.3 0 80 1.460 79.0 143.0 6 69. 0.9597 0.6772 0.4715 1.000 1.44 0 SI6 2.660 0 38 1.365 28.2 0 75 1.363 146.2 121.0 7 66. 0.9702 0.8486 0.0048 1.000 4.55 0 53 1.439 0 107 1.991 63.7 8 64. 0.9591 0.2828 0.0091 1.000 3.30 0 SI11 3.013 0 81 1.127 1.2 0 88 1.901 149.8 149.5 0 98 1.865 65.7 66.6 99.4 9 64. 1.0166 0.7273 0.2209 1.000 3.18 0 RU4 1.837 0 10 1.570 72.8 0 63 1.357 119.7 93.2 0 64 1.340 68.7 59.9 54.5 29 88 1.912 120.0 47.5 74.8 83.7 10 64. 0.9427 0.7172 0.1354 1.000 3.43 0 RU4 2.033 0 9 1.570 59.7 0 64 1.466 60.9 52.2 0 104 1.437 69.9 93.7 129.5 29 88 1.436 138.1 78.8 99.3 110.1 11 62. 0.6238 0.4324 0.0106 1.000 2.55 0 RU3 3.574 0 13 1.605 73.3 0 58 1.966 149.8 101.7 0 84 1.694 106.5 137.1 56.5 0 90 1.811 16.7 90.0 145.6 93.2 12 61. 0.8839 0.8506 0.3559 1.000 2.24 0 RU1 1.847 0 RU4 1.882 78.8 0 15 1.482 121.5 76.1 0 27 1.695 105.0 143.3 71.0 0 30 1.996 69.9 128.2 86.2 35.4 0 50 1.273 124.4 114.7 114.1 93.6 117.0 0 74 1.895 64.3 115.2 168.6 98.4 87.2 61.3 13 59. 0.7196 0.4157 0.0698 1.000 2.47 0 RU3 3.473 0 11 1.605 80.4 0 14 1.793 39.3 119.5 0 92 1.884 161.3 81.0 159.4 14 57. 0.8025 0.5098 0.1507 1.000 2.46 0 RU3 2.376 0 13 1.793 112.1 0 22 1.211 52.5 83.9 0 26 1.835 118.7 100.8 171.2 0 29 1.855 117.6 104.7 85.1 100.7 0 52 0.776 114.7 120.7 97.2 86.8 19.2 15 56. 0.9973 0.8360 0.3539 1.000 2.58 0 RU4 2.098 0 12 1.482 60.6 0 19 1.915 54.6 89.4 0 27 1.852 118.4 59.9 136.5 0 46 1.934 147.9 87.8 136.7 29.7 0 69 1.549 95.3 113.0 128.0 93.8 92.3 16 54. 0.8964 0.6142 -0.1015 1.000 4.44 0 48 1.380 0 57 2.002 104.6 0 71 1.604 47.8 58.7 33 98 1.761 114.0 82.9 93.9 17 54. 0.6845 1.0095 0.2800 1.000 2.39 0 RU1 2.746 0 RU2 3.439 43.0 0 23 0.751 56.1 92.3 0 34 1.424 38.4 70.6 65.9 0 44 1.145 131.2 111.6 148.1 101.4 0 51 1.853 83.2 41.3 118.2 110.5 93.6 18 54. 0.5392 0.7930 0.2171 1.000 1.84 0 RU2 1.801 0 SI7 2.086 94.5 0 5 1.357 124.4 40.8 0 59 1.480 111.8 123.0 120.2 19 53. 0.9547 0.7133 0.3397 1.000 2.27 0 RU4 1.848 0 SI6 2.405 83.9 0 15 1.915 67.7 111.0 0 38 1.373 121.6 39.1 113.7 0 42 1.059 72.6 11.6 107.5 50.6 0 43 1.318 126.2 147.4 94.0 112.2 156.4 0 96 1.850 82.8 101.6 132.4 113.5 97.5 73.6 20 52. 1.1737 0.2559 0.0953 1.000 3.41 0 SI8 2.886 0 79 1.038 10.6 0 102 1.458 175.2 171.2 21 52. 0.7363 0.6079 0.2614 1.000 1.82 0 RU3 1.861 0 SI5 1.426 118.4 0 SI6 2.021 121.4 82.9 22 52. 0.7940 0.5434 0.0944 1.000 2.83 0 RU3 1.899 0 14 1.211 97.1 0 45 1.854 66.6 157.3 0 52 1.519 109.0 30.5 137.6 0 90 1.866 61.0 107.1 79.6 137.5 0 104 1.665 60.9 103.2 55.5 84.6 116.6 23 52. 0.7436 1.0164 0.2772 1.000 2.61 0 RU1 2.408 0 17 0.751 109.0 0 24 1.859 105.3 119.3 0 34 1.311 49.8 82.6 83.3 0 44 1.826 116.0 19.4 100.0 77.1 24 51. 0.8291 1.1078 0.3683 1.000 2.54 0 RU1 3.410 0 23 1.859 42.9 0 54 1.934 74.9 117.0 0 61 1.453 73.2 113.2 31.5 0 70 1.750 158.9 156.1 84.2 90.6 0 108 2.006 162.8 125.2 117.6 110.6 36.7 25 51. 0.7149 0.8346 0.4105 1.000 1.36 0 RU1 2.939 0 RU2 3.541 41.4 0 SI6 2.420 99.1 90.8 0 SI7 2.491 94.7 53.3 80.3 0 32 0.990 99.0 124.4 141.6 131.3 0 50 1.579 68.2 100.1 63.8 135.7 92.5 0 74 1.176 28.9 61.6 124.8 110.1 70.4 74.6 0 94 1.781 142.6 149.9 112.2 109.9 43.6 107.3 113.9 26 50. 0.8069 0.4738 0.2473 1.000 1.84 0 SI5 3.030 0 SI9 2.981 159.3 0 SI11 2.869 148.6 47.3 0 14 1.835 80.5 111.4 104.4 0 33 1.309 133.6 26.0 67.3 128.4 0 52 1.952 98.6 89.5 96.0 23.4 105.0 27 49. 0.9614 0.9463 0.4220 1.000 2.30 0 RU1 2.811 0 RU4 3.396 43.6 0 12 1.695 39.4 19.3 0 15 1.852 74.0 32.9 49.1 0 30 1.158 47.7 84.9 86.7 103.8 0 36 1.811 125.5 161.6 163.6 143.5 79.7 0 46 0.975 150.9 112.5 124.9 79.8 130.4 71.4 13 36 1.635 141.7 113.1 107.0 96.8 159.5 84.0 53.5 28 49. 0.5872 0.8088 0.0983 1.000 2.72 0 RU2 1.802 0 51 1.819 82.4 0 56 1.098 74.1 86.8 0 72 1.369 120.3 99.6 164.7 29 48. 0.9396 0.4972 0.1180 1.000 3.05 0 SI9 3.421 0 14 1.855 95.0 0 35 1.215 124.4 138.3 0 52 1.152 86.9 12.8 141.2 0 98 1.570 55.0 114.6 100.5 117.3 30 48. 0.9365 0.9770 0.3698 1.000 2.59 0 RU1 2.204 0 12 1.996 51.9 0 27 1.158 109.5 58.0 0 36 1.968 164.6 122.2 64.9 0 40 1.605 92.7 129.4 140.8 100.1 0 46 1.938 126.1 74.8 22.5 53.6 119.2 0 54 1.519 135.3 159.1 108.5 44.4 71.4 97.4 0 61 1.786 111.1 128.0 105.2 59.6 95.7 107.7 35.1 31 48. 1.0610 1.0430 0.3278 1.000 3.36 0 40 1.010 0 54 1.908 69.8 0 105 1.147 81.9 136.2 32 47. 0.7181 0.8957 0.4553 1.000 1.23 0 RU1 3.245 0 SI6 3.255 78.1 0 SI7 3.231 76.4 58.4 0 25 0.990 63.4 27.5 35.4 0 50 1.900 58.4 41.8 91.3 56.1 0 74 1.259 4.2 78.1 72.7 61.7 61.2 0 94 1.265 167.1 90.6 92.5 103.7 116.3 164.6 33 47. 0.8904 0.4630 0.2921 1.000 1.81 0 SI9 1.894 0 26 1.309 136.4 34 47. 0.7453 0.9747 0.3343 1.000 2.19 0 RU1 1.855 0 17 1.424 113.1 0 23 1.311 97.6 31.5 0 44 1.996 138.7 34.2 63.1 0 74 1.794 66.2 145.7 161.6 123.2 35 47. 1.0033 0.5284 0.0793 1.000 3.55 0 29 1.215 36 47. 1.0148 1.0630 0.4809 1.000 2.37 0 27 1.811 0 30 1.968 35.4 0 46 1.762 31.6 62.3 0 54 1.381 85.2 50.3 111.8 0 61 1.871 80.1 55.4 111.7 32.7 12 27 1.635 96.0 130.3 77.2 158.6 126.4 15 46 1.315 83.9 107.7 83.8 123.0 90.3 36.6 34 99 1.992 155.9 130.5 135.5 88.4 106.3 98.3 118.8 37 46. 1.1602 0.9432 0.4368 1.000 2.83 0 46 1.675 0 55 1.369 128.2 0 83 1.916 90.4 57.8 38 46. 0.9062 0.7025 0.4103 1.000 1.68 0 SI6 1.594 0 6 1.365 128.0 0 19 1.373 108.1 121.0 0 42 1.077 58.7 163.2 49.4 0 99 1.995 84.2 94.7 108.9 101.6 39 46. 0.7365 0.7709 0.0686 1.000 3.28 0 RU2 1.957 0 56 1.269 65.4 0 62 1.096 127.4 62.2 0 67 1.858 58.7 101.7 129.7 37 102 1.389 173.3 116.4 54.3 114.8 40 46. 0.9863 1.0158 0.2988 1.000 3.24 0 RU1 2.787 0 30 1.605 52.2 0 31 1.010 148.1 102.7 0 54 1.825 94.7 52.1 78.9 0 105 1.418 142.9 153.4 53.2 122.5 41 46. 0.8082 0.9185 0.1722 1.000 3.21 0 RU1 1.851 0 49 1.361 74.3 0 77 1.241 129.5 56.1 42 46. 0.8726 0.7058 0.3487 1.000 1.94 0 RU4 1.834 0 SI6 1.384 125.8 0 19 1.059 74.0 159.6 0 38 1.077 150.4 79.6 80.0 43 45. 1.0531 0.6940 0.3389 1.000 2.54 0 RU4 2.834 0 19 1.318 31.8 0 86 1.332 164.4 133.4 0 96 1.946 58.1 65.8 127.5 44 45. 0.6139 1.0286 0.3208 1.000 1.97 0 17 1.145 0 23 1.826 12.6 0 34 1.996 44.4 39.8 45 45. 0.8029 0.6339 0.0472 1.000 3.33 0 RU3 2.061 0 22 1.854 57.7 0 48 1.319 169.7 112.2 0 67 2.016 52.2 94.9 131.7 0 104 1.649 57.4 56.4 120.3 108.0 46 45. 1.0313 0.9492 0.4522 1.000 2.35 0 15 1.934 0 27 0.975 70.5 0 30 1.938 76.9 27.1 0 36 1.762 140.4 76.9 64.0 0 37 1.675 88.0 143.6 121.1 106.5 13 36 1.315 105.4 89.9 114.0 96.2 124.8 47 44. 0.5587 0.5903 -0.0873 1.000 3.25 0 76 1.909 0 82 1.377 95.6 26 84 1.527 29.4 81.4 48 44. 0.8428 0.6099 -0.0303 1.000 3.85 0 RU3 3.366 0 16 1.380 167.1 0 45 1.319 6.3 161.3 0 71 1.227 115.6 75.7 121.8 49 44. 0.8746 0.8548 0.1529 1.000 3.40 0 RU1 1.978 0 41 1.361 64.3 0 53 1.272 171.7 112.8 0 77 1.228 120.6 57.0 55.8 50 44. 0.8401 0.8381 0.4208 1.000 1.70 0 RU1 2.773 0 SI6 2.232 109.3 0 12 1.273 33.3 110.7 0 25 1.579 79.8 76.7 112.7 0 32 1.900 85.8 103.7 116.7 31.4 0 74 1.701 45.5 110.2 77.7 41.8 40.4 0 99 1.448 161.5 79.3 128.7 118.5 108.5 148.2 51 44. 0.6017 0.9170 0.1886 1.000 2.47 0 RU2 2.385 0 17 1.853 107.8 0 28 1.819 48.5 150.7 0 60 1.879 115.0 105.0 101.7 52 44. 0.8641 0.5122 0.1542 1.000 2.64 0 RU3 2.791 0 RU4 3.510 41.3 0 14 0.776 50.6 88.5 0 22 1.519 40.1 73.4 52.3 0 26 1.952 98.5 100.9 69.8 121.7 0 29 1.152 129.1 107.3 148.0 104.8 130.9 0 96 1.899 82.3 41.8 121.4 113.8 88.3 86.8 53 44. 0.9212 0.8489 0.0834 1.000 3.94 0 RU1 3.242 0 7 1.439 171.7 0 49 1.272 5.0 175.4 0 77 1.171 58.3 115.3 60.2 0 107 1.871 108.5 72.7 110.3 138.9 54 43. 0.9597 1.0785 0.4124 1.000 2.63 0 RU1 3.453 0 24 1.934 72.4 0 30 1.519 26.7 98.6 0 31 1.908 81.3 115.6 73.6 0 36 1.381 110.0 147.4 85.3 96.7 0 40 1.825 53.6 90.7 56.5 31.3 117.5 0 61 1.029 72.8 47.5 86.7 152.4 100.9 121.2 55 43. 1.2209 0.9779 0.3856 1.000 3.39 0 37 1.369 0 83 1.659 77.9 0 87 1.359 161.5 116.4 56 43. 0.6701 0.8268 0.0876 1.000 3.08 0 RU2 1.836 0 28 1.098 70.7 0 39 1.269 75.7 123.0 0 62 1.231 127.6 132.5 52.0 57 42. 0.8820 0.4869 -0.1854 1.000 4.62 0 16 2.002 0 66 1.387 147.2 0 71 1.802 49.6 111.8 58 42. 0.5242 0.3213 -0.0177 1.000 2.17 0 11 1.966 0 84 1.748 53.9 0 92 1.949 71.1 123.9 19 59 2.038 106.5 124.7 77.7 23 72 1.721 134.2 152.5 75.9 34.3 30 91 1.376 93.7 75.6 121.8 52.7 77.5 59 42. 0.4528 0.7590 0.1430 1.000 1.93 0 RU2 2.723 0 SI7 3.147 57.8 0 18 1.480 37.9 33.8 0 72 1.150 79.7 137.0 106.7 0 78 1.960 99.1 64.7 97.2 135.4 0 91 1.627 60.5 77.4 87.9 87.9 55.4 18 58 2.038 85.9 119.7 122.7 57.6 77.8 42.3 60 41. 0.4614 0.9227 0.2201 1.000 1.86 0 51 1.879 0 109 1.417 126.0 61 41. 0.8835 1.0764 0.4313 1.000 2.27 0 RU1 3.299 0 24 1.453 81.8 0 30 1.786 38.6 108.3 0 36 1.871 102.7 146.4 65.0 0 54 1.029 89.9 101.0 58.1 46.4 62 41. 0.7196 0.8043 0.0214 1.000 3.57 0 RU2 2.764 0 39 1.096 34.2 0 56 1.231 31.8 65.8 37 102 1.164 109.7 75.8 141.5 63 41. 1.0840 0.7959 0.2141 1.000 3.58 0 RU4 2.773 0 9 1.357 35.1 0 64 1.235 31.7 62.0 0 69 1.496 72.3 100.8 68.8 0 73 1.859 120.0 151.3 101.8 50.5 0 83 1.916 101.0 123.5 97.7 30.0 30.5 29 88 2.034 83.5 65.1 81.2 149.9 139.5 169.7 64 41. 0.9873 0.8001 0.2085 1.000 3.32 0 RU4 1.840 0 9 1.340 68.5 0 10 1.466 74.9 67.9 0 63 1.235 127.7 63.5 103.9 0 69 1.558 106.1 98.6 165.4 63.6 65 41. 0.3666 0.6963 0.2140 1.000 1.12 0 SI7 2.749 0 68 2.023 52.5 0 78 1.397 82.2 107.7 0 110 1.545 101.4 92.3 156.6 66 40. 0.9173 0.4040 -0.2064 1.000 4.68 0 57 1.387 32 96 1.794 118.1 67 40. 0.6606 0.6716 0.0825 1.000 2.75 0 RU2 1.872 0 RU3 1.795 80.2 0 39 1.858 63.3 106.1 0 45 2.016 114.6 65.2 75.1 0 76 1.685 140.7 107.2 142.0 103.0 0 90 1.880 133.6 62.7 150.3 75.3 45.8 0 91 1.845 79.9 116.5 116.8 165.1 62.1 92.2 68 40. 0.4027 0.6760 0.3289 1.000 0.52 0 SI7 2.210 0 65 2.023 80.9 0 80 1.426 54.6 77.7 69 40. 1.0562 0.8733 0.2896 1.000 3.21 0 RU1 3.083 0 RU4 2.720 47.6 0 15 1.549 68.9 50.2 0 63 1.496 109.5 76.1 108.4 0 64 1.558 61.9 40.5 90.1 47.6 0 73 1.469 127.9 147.6 160.1 77.7 107.0 0 83 0.973 146.2 162.7 118.0 99.6 144.3 42.4 70 40. 0.8837 1.2186 0.4309 1.000 2.58 0 24 1.750 0 108 1.208 83.2 71 40. 0.8570 0.5323 -0.0702 1.000 3.97 0 16 1.604 0 48 1.227 56.5 0 57 1.802 71.7 125.3 72 40. 0.4785 0.7874 0.0895 1.000 2.39 0 RU2 2.759 0 28 1.369 34.3 0 59 1.150 76.1 110.3 0 91 1.958 57.9 81.5 56.1 18 58 1.721 91.2 95.6 88.1 43.3 73 40. 1.1415 0.9164 0.2539 1.000 3.78 0 63 1.859 0 69 1.469 51.8 0 83 0.996 77.9 41.1 74 40. 0.7487 0.8878 0.3802 1.000 1.75 0 RU1 1.992 0 SI6 3.239 100.3 0 SI7 3.100 101.5 59.9 0 12 1.895 56.7 63.5 112.7 0 25 1.176 134.5 37.9 49.0 99.0 0 32 1.259 173.1 79.5 84.5 117.8 47.8 0 34 1.794 58.4 158.0 115.9 103.3 157.2 122.3 0 50 1.701 97.0 40.3 100.0 41.0 63.5 78.3 138.9 75 40. 1.0633 0.6626 0.4650 1.000 1.77 0 6 1.363 0 86 1.402 120.3 76 40. 0.5741 0.5785 0.0266 1.000 2.61 0 RU2 3.351 0 RU3 2.801 44.0 0 47 1.909 107.9 131.2 0 67 1.685 20.7 37.7 100.0 0 90 1.399 82.1 38.3 136.9 74.5 0 91 1.825 43.6 81.0 102.2 63.2 112.0 26 84 0.947 120.1 163.0 52.3 130.6 154.6 82.1 77 40. 0.8630 0.9022 0.1084 1.000 3.72 0 RU1 2.809 0 RU2 3.440 42.9 0 41 1.241 30.6 44.6 0 49 1.228 37.3 51.8 66.9 0 53 1.171 101.0 100.1 130.9 64.0 78 40. 0.4189 0.6388 0.1479 1.000 1.55 0 RU2 3.598 0 SI7 2.910 50.8 0 59 1.960 48.3 77.8 0 65 1.397 99.2 69.4 73.1 0 89 1.998 169.4 118.7 136.4 76.2 0 91 1.693 33.9 84.1 52.3 123.3 155.6 79 39. 1.1274 0.2614 0.1478 1.000 2.97 0 SI8 1.875 0 20 1.038 163.5 80 39. 0.4418 0.7687 0.3517 1.000 0.70 0 SI7 1.807 0 5 1.460 48.6 0 68 1.426 85.4 122.9 81 39. 0.9207 0.2863 0.0715 1.000 2.82 0 SI11 1.887 0 8 1.127 178.1 0 98 1.755 101.3 77.2 82 39. 0.5133 0.5030 -0.1328 1.000 3.19 0 47 1.377 26 84 1.896 52.7 27 85 1.993 96.8 138.2 83 38. 1.1269 0.9074 0.3106 1.000 3.38 0 37 1.916 0 55 1.659 44.3 0 63 1.916 135.6 149.7 0 69 0.973 113.2 155.4 50.3 0 73 0.996 148.6 104.5 71.6 96.5 84 38. 0.4899 0.4294 0.0102 1.000 2.13 0 11 1.694 0 58 1.748 69.6 16 47 1.527 115.9 84.1 24 76 0.947 143.7 104.0 98.3 25 82 1.896 97.7 117.6 45.9 115.7 30 91 1.937 85.5 43.5 113.6 69.0 158.3 85 38. 0.5181 0.4839 0.2500 1.000 0.94 0 SI5 2.099 25 82 1.993 93.6 86 38. 1.1188 0.6780 0.3975 1.000 2.37 0 43 1.332 0 75 1.402 111.0 87 38. 1.2825 1.0364 0.3585 1.000 3.87 0 55 1.359 31 94 1.947 92.3 88 38. 0.9606 0.3086 -0.0976 1.000 3.98 0 8 1.901 9 9 1.912 149.4 10 10 1.436 106.9 53.7 21 63 2.034 117.0 40.1 73.6 89 37. 0.2875 0.5610 0.1542 1.000 0.93 0 78 1.998 0 97 1.014 113.5 90 37. 0.6496 0.5514 0.0750 1.000 2.51 0 RU3 1.912 0 11 1.811 147.4 0 22 1.866 60.3 90.3 0 67 1.880 56.5 150.8 99.2 0 76 1.399 114.7 97.4 145.0 59.7 91 37. 0.5177 0.6755 0.0971 1.000 2.23 0 RU2 2.387 0 59 1.627 83.1 0 67 1.845 50.5 131.3 0 72 1.958 78.1 35.9 109.3 0 76 1.825 104.6 169.2 54.7 137.3 0 78 1.693 122.9 72.4 141.5 104.6 108.4 18 58 1.376 119.0 85.1 103.3 59.1 84.6 109.5 26 84 1.937 129.3 140.6 79.2 119.8 29.0 99.3 60.9 92 37. 0.6691 0.2957 -0.0014 1.000 2.48 0 13 1.884 0 58 1.949 92.9 93 37. 0.7355 1.2324 0.5061 1.000 1.70 0 108 1.437 94 37. 0.6747 0.8826 0.5195 1.000 0.70 0 25 1.781 0 32 1.265 32.7 28 87 1.947 146.1 120.5 95 37. 0.7905 0.0723 0.0487 1.000 2.10 0 SI10 2.376 96 37. 0.9529 0.6071 0.2446 1.000 2.59 0 RU4 2.447 0 19 1.850 48.5 0 43 1.946 79.4 40.5 0 52 1.899 107.1 144.7 173.5 22 66 1.794 116.3 111.1 73.7 102.7 97 36. 0.3031 0.5083 0.1717 1.000 0.77 0 89 1.014 98 36. 0.9680 0.3991 0.0915 1.000 3.09 0 SI9 2.830 0 SI11 2.817 49.2 0 8 1.865 109.3 77.2 0 29 1.570 97.9 114.4 150.3 0 81 1.755 80.3 41.1 36.1 146.2 11 16 1.761 75.4 106.5 81.6 117.7 94.7 99 36. 0.8891 0.8229 0.4968 1.000 1.38 0 SI6 2.425 0 38 1.995 40.8 0 50 1.448 64.8 85.6 13 36 1.992 146.9 126.2 86.3 102 36. 1.2230 0.2458 0.0132 1.000 4.02 0 20 1.458 14 39 1.389 174.8 20 62 1.164 128.8 49.9 104 36. 0.8757 0.6399 0.1378 1.000 3.04 0 RU3 1.818 0 RU4 2.048 73.6 0 10 1.437 120.5 68.8 0 22 1.665 65.9 132.4 155.3 0 45 1.649 72.8 122.2 90.4 68.0 105 36. 1.0723 1.0447 0.2581 1.000 3.81 0 31 1.147 0 40 1.418 44.9 107 35. 1.0652 0.8383 0.1025 1.000 4.26 0 7 1.991 0 53 1.871 43.6 108 35. 0.7914 1.2309 0.4304 1.000 2.32 0 24 2.006 0 70 1.208 60.0 0 93 1.437 109.9 118.9 109 35. 0.4189 1.0014 0.2685 1.000 1.61 0 60 1.417 110 35. 0.3189 0.7826 0.2629 1.000 0.86 0 SI7 3.410 0 65 1.545 52.2 Atom Code x y z Height Symmetry transformation RU2 1 0.3312 0.2191 -0.1775 2.28 1.0000-X 1.0000-Y 0.0000-Z RU2 2 1.3312 0.2191 -0.1775 5.42 2.0000-X 1.0000-Y 0.0000-Z RU4 3 1.1172 0.2540 -0.2553 5.27 2.0000-X 1.0000-Y 0.0000-Z SI5 4 0.3633 0.4039 -0.2958 3.46 1.0000-X 1.0000-Y 0.0000-Z SI9 5 0.9936 0.6034 -0.2655 5.68 2.0000-X 1.0000-Y 0.0000-Z SI10 6 0.9270 1.1568 0.1638 4.14 0.0000+X 1.0000+Y 0.0000+Z SI10 7 1.0730 0.8432 -0.1638 5.84 2.0000-X 1.0000-Y 0.0000-Z 7 8 1.0298 0.1514 -0.0048 3.32 2.0000-X 1.0000-Y 0.0000-Z 9 9 0.9834 0.2727 -0.2209 4.69 2.0000-X 1.0000-Y 0.0000-Z 10 10 1.0573 0.2828 -0.1354 4.45 2.0000-X 1.0000-Y 0.0000-Z 16 11 1.1036 0.3858 0.1015 3.43 2.0000-X 1.0000-Y 0.0000-Z 27 12 1.0386 1.0537 0.5780 1.86 2.0000-X 2.0000-Y 1.0000-Z 36 13 0.9852 0.9370 0.5191 1.79 2.0000-X 2.0000-Y 1.0000-Z 39 14 1.2635 0.2291 -0.0686 4.59 2.0000-X 1.0000-Y 0.0000-Z 46 15 0.9687 1.0508 0.5478 1.81 2.0000-X 2.0000-Y 1.0000-Z 47 16 0.4413 0.4097 0.0873 1.49 1.0000-X 1.0000-Y 0.0000-Z 57 17 1.1180 0.5131 0.1854 3.26 2.0000-X 1.0000-Y 0.0000-Z 58 18 0.4758 0.6787 0.0177 2.57 1.0000-X 1.0000-Y 0.0000-Z 59 19 0.5472 0.2410 -0.1430 2.80 1.0000-X 1.0000-Y 0.0000-Z 62 20 1.2804 0.1957 -0.0214 4.30 2.0000-X 1.0000-Y 0.0000-Z 63 21 0.9160 0.2041 -0.2141 4.30 2.0000-X 1.0000-Y 0.0000-Z 66 22 1.0827 0.5960 0.2064 3.20 2.0000-X 1.0000-Y 0.0000-Z 72 23 0.5215 0.2126 -0.0895 2.35 1.0000-X 1.0000-Y 0.0000-Z 76 24 0.4259 0.4215 -0.0266 2.13 1.0000-X 1.0000-Y 0.0000-Z 82 25 0.4867 0.4970 0.1328 1.55 1.0000-X 1.0000-Y 0.0000-Z 84 26 0.5101 0.5706 -0.0102 2.61 1.0000-X 1.0000-Y 0.0000-Z 85 27 0.4819 0.5161 -0.2500 3.80 1.0000-X 1.0000-Y 0.0000-Z 87 28 0.7175 0.9636 0.6415 0.29 2.0000-X 2.0000-Y 1.0000-Z 88 29 1.0394 0.6914 0.0976 3.90 2.0000-X 1.0000-Y 0.0000-Z 91 30 0.4823 0.3245 -0.0971 2.51 1.0000-X 1.0000-Y 0.0000-Z 94 31 1.3253 1.1174 0.4805 3.46 2.0000-X 2.0000-Y 1.0000-Z 96 32 1.0471 0.3929 -0.2446 5.28 2.0000-X 1.0000-Y 0.0000-Z 98 33 1.0320 0.6009 -0.0915 4.78 2.0000-X 1.0000-Y 0.0000-Z 99 34 1.1109 1.1771 0.5032 2.78 2.0000-X 2.0000-Y 1.0000-Z 100 35 0.6858 0.7374 0.5709 0.13 1.0000-X 1.0000-Y 1.0000-Z 101 36 0.4751 0.7742 0.4873 0.03 1.0000-X 1.0000-Y 1.0000-Z 102 37 0.7770 0.7542 -0.0132 3.85 2.0000-X 1.0000-Y 0.0000-Z 103 38 0.5360 0.6414 0.4773 0.00 1.0000-X 1.0000-Y 1.0000-Z 105 39 1.0723 0.0447 0.2581 1.70 0.0000+X -1.0000+Y 0.0000+Z 106 40 1.2033 0.1663 0.3658 1.74 1.0000+X 0.0000+Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 1 99. 0.5272 0.3797 0.4313 1.000 0.00 0 103 1.825 103 36. 0.4640 0.3586 0.5227 1.000 0.00 0 1 1.825 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 2 99. 0.5960 0.2486 0.4189 1.000 0.00 0 101 1.919 101 36. 0.5249 0.2258 0.5127 1.000 0.00 0 2 1.919 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 3 94. 0.3820 0.2799 0.3428 1.000 0.00 0 100 1.758 100 36. 0.3142 0.2626 0.4291 1.000 0.00 0 3 1.758 0 106 1.915 102.7 106 36. 0.2033 0.1663 0.3658 1.000 0.00 0 100 1.915 Molecule 5 Atom Peak x y z SOF Height Distances and Angles 4 91. 0.4511 0.1489 0.3308 1.000 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 111 35. 0.7927 0.4159 0.3936 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 17:42:27 Total CPU time: 16.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++