+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 13:03:41 on 05 Sep 2002 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P-1 CELL 0.71073 10.7863 18.4652 19.0801 68.711 81.679 82.351 ZERR 1.00 0.0009 0.0015 0.0019 0.004 0.005 0.007 LATT 1 SFAC C H O SI CL UNIT 104 96 30 8 40 V = 3490.21 At vol = 19.2 F(000) = 1752.0 mu = 0.91 mm-1 Max single Patterson vector = 15.3 cell wt = 3468.53 rho = 1.650 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 32443 Reflections read, of which 0 rejected Maximum h, k, l and 2-Theta = 13. 23. 24. 55.11 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 3 2 4 60.29 1.90 15.72 4 3 5 31.20 1.12 10.08 6 5 6 22.09 1.08 5.99 12069 Unique reflections, of which 3668 observed R(int) = 0.1712 R(sigma) = 0.4110 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) 12. 84. 217. 330. 394. 434. 297. 410. 460. 494. 325. 152. 52. N(measured) 12. 85. 262. 438. 565. 677. 493. 670. 872. 1258. 1691. 2263. 2515. N(theory) 55. 114. 301. 450. 571. 678. 494. 672. 877. 1286. 1813. 2717. 4259. 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 = 30494 / 60345 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1576 1315 1101 915 740 624 503 392 315 242 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.740 0.772 0.776 0.696 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR s92 in P-1 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 21 nf 8 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 401 mtpr 40 mnqr 10 TREF np 1024. nE 743 kapscal -0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -127 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 401 Reflections and 3062. unique TPR for phase annealing 743 Phases refined using 15617. unique TPR 1133 Reflections and 31279. unique TPR for R(alpha) 0.2 seconds CPU time 3322 Unique negative quartets found, 3322 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 8566 / 62629 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -2 2 4 3.523 -4 6 0 3.151 0.58 0 -2 12 3.026 0.50 2 6 4 2.466 0.46 0 -2 14 3.351 0.48 2 -4 2 2.479 -2 -2 2 2.288 -2 14 2 2.800 0.63 -2 2 2 2.569 4 4 0 2.298 4 8 2 2.345 0 10 10 2.330 0.55 8 8 0 2.541 0.75 0 6 16 2.548 0.46 2 4 18 2.517 0.46 2 4 16 2.492 0.45 -6 -4 6 2.528 0.56 4 8 8 2.407 0.53 -4 4 12 2.184 0.46 0 -12 2 2.158 0.48 0 4 14 1.954 0.63 4 4 2 1.837 0.49 4 2 4 1.853 0.49 -2 8 12 2.024 0.57 2 8 0 2.066 0.54 4 2 14 2.126 0.69 6 0 0 1.867 6 6 2 1.792 -6 -2 4 1.906 4 -2 2 1.832 0.51 2 0 10 1.785 0.47 6 -2 10 2.299 0.72 -6 4 2 1.799 2 12 6 1.943 -2 2 10 1.982 0.49 -2 2 12 2.229 0.50 2 2 10 1.765 0.48 2 6 12 1.893 0.46 0 4 12 2.239 0.47 0 4 4 1.823 6 -6 6 2.151 0.47 -2 0 2 2.038 0 -4 12 1.982 0.47 6 0 4 1.750 0.47 -2 8 10 1.870 0.47 6 4 14 2.142 0.61 -4 14 6 2.450 0.76 6 10 4 1.942 0.48 0 2 4 1.955 8 6 12 1.921 0.61 -4 6 14 2.051 0.50 6 10 6 1.874 0.49 0 -12 4 1.994 0.52 -6 -10 2 1.829 0.70 -2 4 0 1.542 2 10 8 1.669 0.47 0 -6 4 1.528 -4 -4 2 1.622 4 6 8 1.596 0.47 -2 4 10 1.531 0.47 0 6 4 1.618 0.49 4 -8 4 1.594 0.69 2 2 12 1.725 0.49 4 4 8 1.527 0.47 2 0 2 1.412 -4 6 2 1.458 0.47 -2 10 16 2.053 0.47 -6 -12 2 1.946 0.50 4 -4 4 1.569 0.50 0 6 12 1.718 0.49 -4 2 8 1.553 0.60 -8 0 4 1.652 0.49 -2 0 12 1.686 0.50 -6 10 0 1.697 0.49 0 12 8 1.555 0.56 6 -4 6 1.683 0.52 -4 -6 10 1.877 0.62 -4 -10 4 1.700 0.48 -6 0 2 1.498 0.51 -2 2 14 1.593 0.50 2 16 14 1.708 0.47 -6 2 2 1.493 -2 0 4 1.323 0.48 4 14 12 1.702 0.49 2 0 0 1.419 -8 2 4 1.972 0.54 -2 14 0 1.684 0.48 6 4 0 1.582 0.50 2 0 8 1.640 0 14 14 1.793 0.49 8 2 2 1.391 0.48 6 -4 4 1.452 2 6 2 1.326 0.51 2 -2 10 1.507 10 4 0 1.831 0.50 4 14 2 1.716 0.48 Expected value of Sigma-1 = 0.248 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 2 4 3.523 random phase -2 2 3 3.228 random phase 3 2 3 3.242 random phase 3 1 2 3.140 random phase -2 2 5 2.780 random phase 2 0 3 2.980 random phase -2 1 5 2.780 random phase -2 -2 2 2.288 random phase -1 6 0 2.396 random phase -2 2 2 2.569 random phase 3 -1 1 2.332 random phase 2 6 5 2.221 random phase -1 1 4 2.355 random phase -1 3 3 2.088 random phase 3 3 4 2.074 random phase 2 1 3 1.974 random phase 0 4 4 1.823 random phase -2 0 2 2.038 random phase -2 1 4 1.903 random phase 0 2 4 1.955 random phase 1 4 1 1.735 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 167 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 9393 / 209650 0.0 seconds CPU time STRUCTURE SOLUTION for s92 in P-1 Phase annealing cycle: 1 Beta = 0.08986 Ralpha 0.664 0.236 0.298 0.306 0.576 0.567 0.611 0.742 0.423 0.657 0.496 0.511 0.673 0.819 0.658 0.478 0.144 0.715 0.538 0.557 Nqual 0.079 0.468 0.194 0.561 0.088 0.397 0.007-0.181 0.354-0.585-0.034 0.191-0.048 0.099-0.177-0.063 0.131-0.099-0.135 0.024 Mabs 0.569 0.768 0.714 0.714 0.593 0.593 0.582 0.549 0.655 0.571 0.625 0.616 0.568 0.532 0.572 0.633 0.893 0.556 0.602 0.600 Phase annealing cycle: 2 Beta = 0.09985 Ralpha 0.510 0.150 0.303 0.200 0.468 0.453 0.579 0.615 0.315 0.532 0.318 0.423 0.189 0.629 0.495 0.410 0.109 0.588 0.489 0.438 Nqual -0.280 0.572-0.049 0.333-0.114 0.431-0.214-0.234 0.241-0.519 0.007 0.239 0.383 0.069-0.321-0.210 0.343-0.387-0.035-0.037 Mabs 0.619 0.889 0.717 0.810 0.632 0.637 0.594 0.584 0.719 0.615 0.719 0.652 0.836 0.580 0.626 0.669 0.974 0.591 0.621 0.645 Phase annealing cycle: 3 Beta = 0.11094 Ralpha 0.362 0.121 0.277 0.160 0.383 0.406 0.528 0.547 0.265 0.405 0.223 0.324 0.066 0.520 0.313 0.343 0.105 0.429 0.494 0.386 Nqual -0.121 0.429-0.114 0.320-0.288 0.251-0.081 0.122 0.365-0.254 0.096 0.069 0.996-0.197-0.247-0.150 0.320 0.201-0.110-0.139 Mabs 0.690 0.975 0.733 0.850 0.672 0.657 0.610 0.604 0.751 0.669 0.789 0.708 1.307 0.613 0.711 0.701 0.982 0.651 0.622 0.669 Phase annealing cycle: 4 Beta = 0.12327 Ralpha 0.199 0.117 0.267 0.149 0.343 0.426 0.476 0.532 0.201 0.321 0.189 0.273 0.073 0.465 0.211 0.304 0.112 0.323 0.417 0.380 Nqual 0.341 0.300-0.102 0.249-0.381 0.263-0.100-0.063 0.534-0.268 0.472-0.203 1.000 0.055-0.386-0.039 0.420 0.469-0.225-0.103 Mabs 0.814 0.999 0.740 0.874 0.696 0.653 0.628 0.610 0.818 0.712 0.849 0.743 1.364 0.633 0.792 0.726 0.983 0.717 0.654 0.670 Phase annealing cycle: 5 Beta = 0.13696 Ralpha 0.134 0.112 0.257 0.148 0.303 0.409 0.442 0.507 0.137 0.282 0.160 0.260 0.073 0.413 0.190 0.298 0.115 0.199 0.378 0.368 Nqual 0.628 0.541-0.146 0.129-0.338 0.147-0.138 0.007 0.709-0.271 0.682-0.065 1.000-0.171-0.409-0.021 0.386 0.653-0.255 0.034 Mabs 0.930 1.008 0.744 0.867 0.717 0.657 0.644 0.619 0.927 0.743 0.894 0.757 1.364 0.655 0.820 0.730 0.983 0.822 0.674 0.678 Phase annealing cycle: 6 Beta = 0.15218 Ralpha 0.115 0.112 0.247 0.144 0.317 0.405 0.425 0.529 0.127 0.227 0.134 0.237 0.073 0.376 0.181 0.308 0.115 0.173 0.339 0.378 Nqual 0.592 0.691-0.111 0.172-0.258 0.206-0.108-0.004 0.671-0.128 0.731-0.087 1.000-0.281-0.326 0.032 0.527 0.721-0.304 0.027 Mabs 0.998 1.015 0.749 0.880 0.717 0.661 0.653 0.611 0.953 0.788 0.929 0.776 1.364 0.670 0.828 0.725 0.988 0.865 0.696 0.674 Phase annealing cycle: 7 Beta = 0.16909 Ralpha 0.105 0.113 0.244 0.147 0.302 0.381 0.366 0.498 0.118 0.193 0.135 0.210 0.073 0.372 0.180 0.302 0.114 0.149 0.274 0.369 Nqual 0.543 0.660-0.157 0.152-0.414 0.314 0.090-0.248 0.468-0.242 0.736-0.020 1.000-0.439-0.294 0.136 0.533 0.727-0.246 0.035 Mabs 1.013 1.013 0.753 0.881 0.725 0.671 0.682 0.623 0.965 0.821 0.940 0.800 1.364 0.671 0.829 0.729 0.990 0.896 0.733 0.678 Phase annealing cycle: 8 Beta = 0.18788 Ralpha 0.107 0.111 0.239 0.144 0.313 0.382 0.369 0.462 0.115 0.166 0.131 0.205 0.073 0.379 0.180 0.299 0.115 0.141 0.242 0.363 Nqual 0.544 0.676-0.189 0.187-0.433 0.230-0.087-0.354 0.658-0.208 0.615 0.087 1.000-0.419-0.361 0.213 0.536 0.719-0.320 0.080 Mabs 1.018 1.014 0.754 0.880 0.725 0.670 0.680 0.635 0.977 0.859 0.942 0.813 1.364 0.673 0.828 0.729 0.989 0.913 0.764 0.680 Phase annealing cycle: 9 Beta = 0.20875 Ralpha 0.105 0.111 0.238 0.146 0.308 0.377 0.350 0.443 0.116 0.160 0.128 0.190 0.073 0.373 0.179 0.296 0.112 0.141 0.191 0.365 Nqual 0.527 0.597-0.139 0.175-0.291 0.152-0.098-0.493 0.643-0.328 0.610 0.211 1.000-0.445-0.391-0.021 0.532 0.615-0.299 0.077 Mabs 1.015 1.014 0.757 0.881 0.728 0.675 0.690 0.642 0.977 0.869 0.949 0.832 1.364 0.674 0.830 0.733 0.992 0.918 0.812 0.678 Phase annealing cycle: 10 Beta = 0.23195 Ralpha 0.103 0.111 0.235 0.145 0.296 0.326 0.335 0.420 0.115 0.148 0.127 0.179 0.073 0.375 0.180 0.297 0.111 0.140 0.170 0.352 Nqual 0.584 0.740-0.007 0.175-0.540 0.004-0.191-0.500 0.541-0.231 0.726 0.295 1.000-0.307-0.369-0.113 0.524 0.627-0.358 0.069 Mabs 1.021 1.018 0.760 0.881 0.736 0.699 0.691 0.651 0.979 0.885 0.950 0.849 1.364 0.674 0.830 0.730 0.992 0.918 0.846 0.684 Phase refinement cycle: 1 Ralpha 0.615 0.588 2.442 1.225 1.523 2.357 2.899 3.321 0.730 1.113 0.756 1.137 0.157 3.294 1.676 2.331 0.741 1.000 1.347 3.054 Nqual 0.827 0.880-0.147 0.208 0.177 0.165-0.123 0.028 0.828 0.011 0.910 0.625 1.000-0.115-0.231-0.154 0.615 0.760-0.310 0.134 Mabs 0.585 0.595 0.370 0.470 0.436 0.374 0.346 0.328 0.555 0.485 0.551 0.481 0.839 0.329 0.423 0.375 0.553 0.502 0.456 0.340 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1551035. 0.154 0.931 0.042 1.076 3.691 -++-- ++-++ -+-++ ---++ +++++ +--+- +++-+ --+-+ +---- --+-- +--+- -+-+- -++-- 1463719. 0.147 0.951 -0.058 1.094 3.761 -+-++ +--+- ---++ -+--+ +++++ --+-+ +---- ----+ ---+- -++-+ -+--- +--++ ++++- 1027139. 0.564 -0.238 -0.260 0.598 1.071 ----+ ---++ +---- ++-++ --++- +-+-- +-+++ +++++ ---+- -+--- -+-+- -+-++ +---- 941391. 0.228 0.361 0.190 0.811 1.947 ++-++ ----+ -++-+ --+-- +-+-+ ++-+- +--++ -+--+ -+-++ +-+-- --+++ ++-+- -+--- 512651. 0.217 0.547 -0.105 0.831 2.457 +-++- +-+-+ -+++- +---+ --+-+ -+-++ --+-+ +-+++ --+-+ -++++ ++-++ ----+ +-++- 466103. 0.359 0.483 0.266 0.698 2.411 +--++ ++--+ -+-++ -+++- +-++- ++--+ -+++- +++-- -++-- ++-++ -+++- -++-- +--+- 233363. 0.688 -0.289 0.113 0.562 1.125 --+-+ --+++ ++++- -+-+- +-+-+ +---- --++- +-+-- +--++ ----+ +-++- +---- +-+++ 1166815. 0.669 0.159 -0.188 0.572 1.900 ++++- -++-+ --+-- ---++ ++--- ---+- +-++- +++-+ --+++ --++- +-+-+ +---+ ++-+- 1639771. 0.155 0.942 -0.176 1.034 3.733 ++--+ ----- +---- +++-- -+++- -+++- +---+ +-++- -++-- -+--+ ---+- -+--- +-++- 1907399. 0.187 -0.137 -0.127 0.862 0.847 ++-+- ----- -+-+- ----- +---+ +-+-+ +--++ ++-++ ---++ -+-++ -+--- ++--- +-+-- 1148387. 0.167 0.967 -0.095 1.019 3.842 -+--- ----+ +---+ ++-++ --+++ --+-+ ++-++ +++-+ +++++ -+++- -++-- -+++- -+--- 1547631. 0.181 0.887 0.366 0.936 3.557 -++-- +-+++ +-+-+ ---+- +-++- ----+ -+--+ ----- --+-- -+--+ -+++- +--++ -+++- 1446699. 0.156 1.000 0.463 1.625 3.959 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 942039. 0.786 -0.216 0.083 0.540 1.326 ++-+- ---+- -+--- --+-- +++-- -+--+ +-++- -+-++ --+++ +++-+ --++- ++--- --+-- 515891. 0.319 -0.393 -0.048 0.709 0.630 +--+- -+-++ +-+-- -+++- ++--- --++- ----+ ++++- +-+-- -+--- ++-+- ----+ ++++- 482303. 0.451 -0.198 -0.051 0.653 1.016 ++-+- --+-+ -+--- +---+ +++-- -+++- +---+ +++-+ --+++ +---+ -+-++ ++-+- -+-++ 314363. 0.157 0.804 0.080 1.005 3.235 ---+- ++--+ +--++ +++++ -++-+ ----+ -+-+- -+--- ++++- +++++ -++++ -+--+ +++++ 1571815. 0.194 0.867 0.132 0.899 3.495 --++- --++- +-+-- ++--- +++-+ +--+- --+-- +---+ -++-+ -+-++ +-+++ ++++- +-+++ 1567619. 0.233 -0.356 0.115 0.784 0.585 +-+++ -++++ +++++ +---+ -+-+- +-++- ---+- ----- +-+-+ +++-- --+-- --++- ++-+- 1546639. 0.539 0.261 0.025 0.612 2.004 ----+ +-+++ +-+-- +-+++ +--++ ++--- +-+-- ---++ -++++ +---- --+-+ --+-+ -+-++ 1441739. 0.183 0.935 0.264 0.962 3.736 -++-- ----+ +-++- --+++ -+++- +---+ ----- +++-+ -++-+ ++--+ --++- -++++ -++-+ 917239. 0.204 0.064 -0.027 0.819 1.232 +---- --+++ +--+- +--++ -+++- -+++- +++++ +-+-+ --+++ -+--+ ++++- -++++ -+-+- 391891. 0.171 0.867 -0.054 0.950 3.473 +---- --++- +-+-+ +--++ ---+- +---+ ++++- --++- ---++ +-+-- -++-+ +---- +--+- 1959455. 0.295 0.757 0.337 0.762 3.208 --+-+ --+++ +++-- -++-+ +++-- +---+ --+-- -+-+- ++++- ++--+ +--+- +++-+ +-+-- 1408667. 0.179 0.886 -0.156 0.965 3.548 ---+- ++--- +-++- -++++ ----+ +++++ ++-+- ++-+- +---- ---++ -++-- -++++ --+-+ 751879. 0.195 0.750 0.330 0.906 3.084 -++++ +-++- --+-+ +-++- +--+- ---++ -+-++ +--++ +--+- -+--+ ---++ +---+ -+++- 1662243. 0.158 0.880 0.070 1.017 3.507 +-++- +-+-+ -+++- ++--+ ----+ ---++ --+-+ ----+ --+-+ -++++ ++-+- ----+ +-+-- 2019759. 0.685 -0.130 0.142 0.563 1.358 ++--- ++-+- -+-++ +-+-- ----- +--+- -++-- ----- -+--- +++++ ++--+ -+--+ ++--- 1710187. 0.159 0.897 0.134 1.008 3.571 +++++ ++-++ +-+++ +-++- -++-- +++++ +-+-+ +---+ ---+- +++-+ -+-++ ++++- ----- 162327. 0.159 0.876 0.424 0.961 3.494 --++- ++--- +++-- ++--+ +--++ +++++ ++-++ --+-+ --+-+ ++--+ +---- +++-- ++--+ 811635. 0.185 0.914 0.258 0.935 3.658 +--+- ----+ -+-+- --++- +---+ +-+-+ +++-+ ++-+- ----- -+--+ +--+- -++-+ -++-- 1961023. 0.232 0.296 -0.019 0.794 1.786 ---+- +---- ---++ -++++ +++++ --+-- +-++- ---+- +++-+ -++++ --+++ ----+ ++-+- 1473367. 0.160 0.896 0.247 1.007 3.566 -+--+ -++-+ -+--- +++-- --+++ +---- --+-+ -+--- +++++ +++++ -+-+- +-+-+ ++++- 740159. 0.289 -0.065 0.061 0.745 1.072 +--++ +++-+ +---- ---++ -+--+ ---+- -+--- ---++ ----+ +++-+ +--+- ++--- +++-+ 1515555. 0.162 0.849 0.230 0.989 3.399 -+-++ --++- -+--- +++-- +++-+ +-+++ +---+ +---- +-+-- -++++ --+++ -++-+ ++++- 767383. 0.796 -0.046 0.009 0.538 1.614 +---- +++-- +---+ +--+- -+--+ +---+ ----- +--++ ---+- ++--+ +-++- ++--+ +++-- 1075379. 0.190 0.649 0.184 0.884 2.748 -+--- -+--+ ----- ----+ +---- ++--- --++- +-++- +--+- +++-+ +-+++ --+-- ----- 777891. 0.170 0.766 0.098 0.928 3.115 +++++ +--++ --+++ +-++- ++++- +--+- -+-++ -+-+- +++++ --+++ ---+- --+-- --+-+ 1603643. 0.181 0.102 0.316 0.856 1.287 -++-+ -+--+ -+++- --+++ -+++- +-+-- +++-- ----+ +-+-+ -+--+ ++++- --++- -++++ 1987667. 0.156 1.000 0.463 1.625 3.959 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1485439. 0.177 0.840 0.306 0.927 3.380 --+++ +-+-- --+-+ +-+-- +-++- ---+- -++++ +--++ +-+-+ -+-++ ---++ +--++ -+-++ 1665739. 0.182 0.956 0.152 0.915 3.814 ++-+- +--++ ----+ --+-- +-++- -+++- +--+- -+-+- --+-+ ++--+ --+++ +-++- +++-- 1574331. 0.633 0.204 0.103 0.580 1.965 ++-+- -+-++ ++-+- ----- -+-++ ----- -++++ +---+ +-++- ++--+ +--+- +-++- +-+-+ 501807. 0.141 0.945 0.263 1.137 3.731 ++--- ++-+- -+--+ +---- +-++- ++--+ --+-- -++++ --+-+ ++--+ +--++ -++-+ -++++ 1797587. 0.285 0.463 -0.122 0.756 2.282 -++-- ++-++ ---++ -++++ ----- -+-+- +++++ ++--- -++-+ -+++- -++++ ++-++ +--+- 1421875. 0.182 0.768 0.043 0.906 3.134 ++-+- +--++ -++-- -++-- -++-- -+-+- ++-+- -+-+- --+++ +---- +--++ +-+++ +---- 1609539. 0.157 0.917 0.307 1.039 3.642 +--+- -+-++ ++++- -+++- +++-+ -+-++ -+--+ -++-- --+-- +++++ ---++ -+--- +-++- 56875. 0.392 -0.196 0.298 0.681 0.961 ++-+- -+--- +---- -++-+ +-+-+ ++--+ -++-+ +++-- -++++ ++-++ ---+- ----- +--+- 225147. 0.482 0.006 0.142 0.633 1.395 --+-+ +++-- +-++- --+-- ++-+- -+++- ++-+- +--+- ---++ ++-++ ----+ --++- +-+-- 1565475. 0.179 0.878 -0.051 0.964 3.522 --++- ++--- +-++- +++-+ +---+ +++++ ++-+- --++- +---+ +--++ --+-- +++++ --+-+ 1038455. 0.429 -0.380 -0.104 0.654 0.754 -+--- ----+ +-+++ +---+ -+++- ----+ +---+ +++-- -++-+ ++--- -++-- +++-+ +++-- 1269947. 0.221 0.881 0.008 0.860 3.573 +---+ -+-++ -++-+ +--+- +---+ +++-+ ---++ -+-+- ++-+- -+--- --+-+ ++-++ ++++- 877731. 0.717 0.063 -0.003 0.556 1.743 ++-+- +++++ +-++- -+--+ -++-+ -++++ --+-- ----- +-+++ -++-- +-+++ -++++ +-+-- 513483. 0.339 -0.015 0.124 0.709 1.214 +---- -+-+- -++++ ++-+- --+++ +++-+ ++-++ +---+ +-+++ -++-- +---- ---++ -+--- 1024039. 0.268 0.715 -0.004 0.790 3.041 --++- ++-+- -+++- +++-+ -+--+ ++-+- +-+++ -+++- +-++- -+-++ -+--- --++- ++--- 1149043. 0.178 0.833 -0.035 0.930 3.358 -+--+ ----+ +-+-- +---+ ++++- +---+ ++--+ +-+-+ ++--+ ---+- +--+- --++- ---+- 1075543. 0.476 -0.250 -0.117 0.632 0.966 --++- +-++- --++- +---- ++-+- ++++- +-+-+ --+-+ -+-+- ----+ --+-- +-+-+ +-+-+ 1089975. 0.194 0.872 -0.093 0.900 3.515 -++-- +--++ +++-+ ---++ ----+ -+--+ ----+ ++++- ++--+ -+-++ ++--+ +--++ +---+ 1225831. 0.190 0.925 -0.111 0.904 3.705 ++++- -++-+ -+-++ +++++ -+++- ++-++ +-+-- +--+- ++-+- ----- -+-++ +---+ +++-+ 1183411. 0.228 0.869 -0.047 0.848 3.537 +---- ---+- -+-++ ----- ---++ +-+-+ +-+++ ++-+- ++++- -+-++ -+--+ ++++- ++--- 2053075. 0.177 0.949 0.234 0.980 3.784 +++-- ++--- -++++ ---+- +++-+ +++-+ +-+++ -+++- +---+ +++++ --++- +++-- ---+- 780071. 0.177 0.715 0.369 0.923 2.948 +-+++ --+++ -++-+ +--++ ++--- +--++ -+++- -+-+- -++-- -++-+ -++-- -++-- -+--- 683895. 0.356 0.045 0.185 0.700 1.346 -+--- -++-+ ----- ++-+- +-+-+ +---- --++- +-+-- +--+- -++-- +-++- +-+-- +++-+ 634539. 0.179 0.042 0.316 0.855 1.164 -++-+ -+--+ -+++- --+++ -+++- +-+-- +++-- ----+ +-+-+ -+--+ ++++- --++- -++++ 1257967. 0.147 0.847 0.120 1.043 3.377 +-+++ -+-++ +-+-+ ++--- +++-+ ++++- ++-+- +++++ +---- +++-+ +---+ +-+++ --+++ 1497075. 0.359 0.738 0.456 0.701 3.208 -+--- -+++- -+--- ++++- --+++ +--+- -++-+ ++--- -+-++ +++-+ ++-++ +-+++ -+-+- 84551. 0.153 0.936 -0.176 1.034 3.710 ++--+ ----- +---- +++-- -+++- -+++- +---+ --++- -++-- -+--+ ---+- -+--- +-+++ 874007. 0.193 0.872 0.050 0.910 3.513 ++--+ +-++- +-++- -++-+ +--++ -+--- +--++ ++-++ +++-+ +-++- ----- ---+- -++-- 1226439. 0.167 0.811 0.500 0.977 3.269 ++--- ++++- --+-+ +++-+ +-+-+ +++-+ -+++- +++++ ++--+ +++++ -+++- -+++- +--+- 685955. 0.503 0.073 -0.017 0.627 1.550 -++-+ ---++ ++++- -+-++ +-+-- +---+ --++- ----- +-+-+ ---++ ++-+- ++--- +-++- 496603. 0.450 0.208 -0.078 0.655 1.791 +-+-+ ---+- --+-- -+--- --+-+ -+--- --++- --+++ ++++- --+++ +--+- -+-++ ++++- 779971. 0.160 -0.229 0.201 0.887 0.679 +++-+ -++-- --++- ---+- +-+++ -++-+ +-++- -+++- +-+-+ +++++ --++- +---- --++- 1492799. 0.181 0.722 0.051 0.916 2.977 -+-+- ----- --+-- --+-+ +-+-- +--++ ++-++ +--+- -+-+- ---+- +-+++ ----- +--+- 487867. 0.239 0.803 -0.442 0.856 3.313 +--++ +++++ +---+ -++++ -+--+ ----- ---+- +--+- ++-++ +---+ -+--- -+-++ --+-+ 202003. 0.589 -0.048 -0.323 0.590 1.402 -+-++ ----- +-+++ ----+ +---+ -+-+- +---+ +-++- +-++- +---- ----- ++--+ ++++- 1578211. 0.153 0.936 -0.176 1.034 3.710 ++--+ ----- +---- +++-- -+++- -+++- +---+ --++- -++-- -+--+ ---+- -+--- +-+++ 1209955. 0.149 0.825 0.301 1.044 3.298 +++-- +-++- +++++ -++++ -++-+ ++--- ---++ --+++ +-+-- -++++ +--+- --+++ ++-++ 975919. 0.338 0.496 -0.273 0.716 2.427 ----- --+++ +--++ ++-++ --++- --+-- +-+-+ +-+-+ -+-++ -+--+ ---+- -++++ +---- 705127. 0.162 -0.281 0.201 0.899 0.609 -+-+- --+-- -+--- -++-- +-+-+ +-+++ +---+ +---- ++++- -++-+ ---+- -++-+ ++-+- 241991. 0.161 0.926 -0.068 1.000 3.681 --++- +---- -+++- +++-+ -+--+ ++-+- -++-+ -++++ +++-- ---++ +---- +-++- -+--- 1549363. 0.346 -0.028 0.030 0.704 1.196 ----- +---- +--++ ++-++ +++++ --+++ +---- ----+ -+-+- -++-+ -+-+- ---++ ++-+- 1124283. 0.170 0.866 0.268 0.948 3.469 ---+- +-+-- -+++- --++- --+-- +--+- ++++- -++-- -++-- ++--- +---+ ---++ +++-+ 1377875. 0.499 0.240 0.082 0.626 1.915 ---++ ++--- ++--+ +-+++ ---+- -+--+ -+-+- --+-- ---++ +++-+ -+++- -++-+ +---+ 1701711. 0.203 0.755 0.377 0.870 3.112 ----+ --+++ +-++- ++++- --+++ +---+ +++-+ -++++ +--+- ++++- ---++ -+++- ++--- 1339555. 0.193 0.959 0.136 0.914 3.837 +---+ +---+ ---+- --+++ ++-++ --+++ -+++- -+--+ -+++- -+-+- ++-++ ----+ -+--- 1560883. 0.147 0.951 -0.058 1.094 3.761 -+-++ +--+- ---++ -+--+ +++++ --+-+ +---- ----+ ---+- -++-+ -+--- +--++ ++++- 784239. 0.237 -0.132 0.243 0.794 0.905 ++--+ -+--- -+--- +++-- +++++ -+-++ -++-+ +++-- -++-+ ++-++ -+++- ----- +-++- 858183. 0.156 1.000 0.463 1.625 3.959 +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ +++++ 1339563. 0.175 0.957 0.043 0.967 3.812 +-++- +++++ ++--- +++++ ++-++ +---- +---+ -++-- +--+- ---+- -+-++ -+--- +++++ 650323. 0.170 0.865 -0.203 0.992 3.464 -+-++ +-+++ -+-++ -++-- ----- -++-- +--+- ++++- +--++ -++++ +-+-- ---++ ----+ 608687. 0.160 0.893 0.419 0.960 3.558 --++- ++--- +++-- ++--+ ++-++ +++++ ++-++ --+-+ --+-+ ++--+ +---- +++-- ++--+ 1957535. 0.391 0.317 0.192 0.678 1.996 ---+- -+++- +--+- -+++- +---+ ++--+ -+--- +-+-+ +---+ ++--+ -+++- +++++ +-+-- 150055. 0.220 0.818 0.017 0.861 3.346 ----- +-+-- +---+ --++- +++++ -+++- +-++- +---- +++++ +++++ --++- ----+ ++-++ 1430863. 0.193 0.684 0.124 0.888 2.862 ----- ++--+ +--++ -++++ -++-+ ----+ -+-+- -+--- ++++- +++++ -++++ -+--+ +++++ 468395. 0.171 -0.039 0.156 0.879 1.000 +-+++ --+++ -++++ +---+ ++--- +--++ -+++- -+-+- --+-- --+++ -++-- -++-- -++-+ 1029055. 0.334 0.324 0.076 0.718 1.956 --+++ +++-- +-+-+ +-+-- --+-- --++- +--++ ++-++ --+-+ ++-++ ---++ -+--+ -+++- 1018435. 0.141 0.925 0.066 1.097 3.658 -++-+ ++-++ -+-+- ---++ +++++ +---- +++-+ +-+-+ +-+-- ----- ++++- -+-+- -++-- 1262055. 0.154 0.937 0.158 1.041 3.713 +--+- -+-++ ++++- -+++- +++-+ -+-++ -+--+ -++-- --+-- +-+++ ---++ -+--- +--+- 1128483. 0.549 0.054 0.166 0.607 1.556 -+--+ --+++ +++-- ++++- ++--+ ++--+ +---+ -+-++ ++--+ ++--- ----+ ----+ ---++ 1666863. 0.254 -0.238 -0.032 0.762 0.761 ++-+- +--+- ++--- -++-- -++-- -++-- ++--- --+-+ +-++- -+-++ +++++ ++-+- +--++ 255223. 0.330 0.075 0.147 0.710 1.381 -+--+ ++-++ -+++- ++--+ +-++- +++-- --+-- +-+-- +++-- ----- +-+++ ++--- +++-- 50399. 0.155 0.940 0.146 1.038 3.727 +--+- -+-++ ++++- -+++- +++-+ -++++ -+--+ -++-- --+-- +-+++ ---++ -+--- +-++- 654115. 0.193 0.521 0.176 0.871 2.358 -+--- -+--+ ----- ----+ +---- ++--- --+++ +-++- +--+- +++-+ +-+++ --+-- ----+ 401455. 0.158 -0.151 0.008 0.883 0.796 ++--- +--+- ++--+ +-+-- ----- +++-- ++-+- --+-- +++-- ----+ +--++ +-+-+ -+-+- 188683. 0.240 -0.376 -0.163 0.782 0.569* ----- +-+-+ +++++ +--+- +++-- --+-- +++-- +-+++ +++++ ---+- +--+- -+-+- --++- 182619. 0.140 0.926 0.073 1.105 3.660 -++-- ++-++ -+-+- ---++ +++++ +---- +++-+ +-+-+ +-+-- ----- +-++- -+-+- -++-- 943415. 0.380 0.092 0.350 0.687 1.466 +-+-- +---- -++-+ --+-- -++-+ ++--+ --+++ -++++ -+-++ +++-+ +--+- --+-+ -++-+ 1769155. 0.176 0.942 -0.005 0.981 3.754 +---- ---++ ++-++ +++-- +---+ +-+++ +++-- -+-+- -++-- -+-++ +---+ +-+++ --+-+ 1803619. 0.206 0.807 -0.019 0.885 3.292 --+-+ +++-+ --+-+ --+-- ----- -++-+ +--++ ++--- +-++- +---+ -++++ +++++ -++++ 2068355. 0.212 0.807 -0.254 0.858 3.297 ++++- -+--- -+-+- +++++ -+++- -+--+ +-+-- +---- ++--+ ----- -+-++ ----- +++-+ 951115. 0.396 0.277 0.238 0.678 1.903 --+-- -++++ --+++ -+--- +-+-- --+-- ++-+- +-+-+ ---++ ++--+ +---- +--+- --+-+ 1232475. 0.143 0.939 0.263 1.133 3.710 ++--- ++-+- -+--+ +---- +-++- ++--+ --+-- -++++ --+-+ ++--+ +--++ -++-+ -++++ 2002531. 0.198 -0.005 0.428 0.828 1.091 ++++- ----+ -+++- ++-+- +-+-+ -+++- -+--- +++-- --++- +++-+ -++++ -+--- ++--- 1340423. 0.222 0.544 0.301 0.833 2.452 +-+-+ -+-+- --++- -++-- --+++ -++-+ ++--- --+-- ---++ -++-+ ---+- +---- ++--+ 655755. 0.383 0.049 -0.133 0.680 1.380 ---++ +-+-+ ++-+- ---+- ----- +++-- +-+-- +++-+ -+--- --+++ +-+-+ --+-- ++--- 1828779. 0.178 0.905 0.331 0.940 3.617 --+++ +-+-- --+-+ +-+-- +-++- ---++ -++++ +--+- +-+-+ -+--+ ---++ ---++ -+-++ 1852835. 0.442 -0.381 -0.549 0.649 0.766 -++++ -+--+ ++-++ +--++ -+-+- -+-++ +-++- -++-- +-+++ --++- +-+-- ----- ++++- 503079. 0.608 -0.019 0.056 0.586 1.475 ++-++ ++-++ ++-++ --+-- ++++- ++--+ +-+++ ++++- ++-++ ++--+ --++- ++--- --++- 902235. 0.381 0.124 0.173 0.678 1.535 ++-++ ++--+ +++-+ --+-- +--+- +-++- -++-- +++-- --+++ --+-- -+++- -+--- -+-+- 814195. 0.371 -0.343 -0.200 0.683 0.740 +-+++ -++-+ +---+ --+++ +--+- +--+- +---- +++-+ ----- ---+- ----- +-+-- +--+- 975319. 0.299 -0.342 -0.100 0.730 0.669 ---++ ++--- ++-++ +++-+ +++++ ----- ---++ +-+++ ----+ -++-+ +-++- ++-+- +---+ 1906243. 0.204 0.818 0.165 0.891 3.330 -++-+ -++-+ --+-- -+-+- -+++- +-+-- +-++- -+--- +---+ ++--+ +---- +-+-- --+++ 773027. 0.168 0.603 0.221 0.904 2.581 ++--- ++++- --+-+ +++-+ --+-+ +++-+ --++- +--++ ++--- -++-- ++++- -++++ +---- 364899. 0.186 0.897 0.275 0.919 3.597 +-+-+ ---+- --+-- -++-- --+++ -+--- -++-- --+-+ +++++ -++++ ---+- -+-+- -+-++ 487159. 0.246 0.501 0.258 0.808 2.350 ++-++ +---+ -++-+ ----- --+-+ ++-+- +---+ ----+ -++++ +++-- --+++ +-++- -++-+ 690575. 0.175 0.915 -0.469 0.978 3.655 +++++ -+--- +---- +--+- +---+ ----- +-++- -++-+ -++++ ----- --+-- +-+-- ++-++ 1824495. 0.351 -0.419 0.275 0.692 0.633 -++-- +--++ --+++ -++++ +-++- -+++- -+--+ -+-+- +---+ ++-+- -++++ -+--+ ++--- 359851. 0.167 0.250 0.290 0.888 1.607 ++--- ++-+- -++-+ +---- +--+- +-+-+ -++-- -++++ +-+-+ -+++- ---++ -+++- -++++ 1496527. 0.215 -0.413 -0.089 0.801 0.504* ----- +-+-+ +++++ +--+- ++++- ----- +++-- +-+-+ ++-++ ---+- +--+- -+-+- --++- 11131. 0.232 -0.332 0.156 0.782 0.614 +++-- -+--- +-+-+ --++- -+-++ +-+-+ +-+-- +--++ ++--- +++-+ -++++ -++-- --+-+ 1991771. 0.052 -0.669 0.409 1.149 0.131* -++-+ ----+ ++++- ---++ +++-- +---+ -+-+- ---+- --+-- -+-++ -+++- +++-+ -+-+- 1193351. 0.216 -0.455 0.192 0.794 0.462 +--++ +-+-+ -+-++ -+-++ +-+-+ +++-+ +++-- +++-+ +-+-- +++-+ +++++ +-+-+ +-+-- 921903. 0.197 -0.402 0.266 0.838 0.497 +++++ +-+++ +++++ +++++ -++-+ ++-+- ---++ +-+-+ -+++- -++-+ +-+++ +-+++ ++-+- 1981591. 0.052 -0.669 0.409 1.149 0.131 -++-+ ----+ ++++- ---++ +++-- +---+ -+-+- ---+- --+-- -+-++ -+++- +++-+ -+-+- 1951031. 0.156 -0.377 0.210 0.893 0.485 -+-+- --+-- -+--- -++-- +-+-+ +-+++ +---+ +---- ++++- -++++ ---+- -++-+ ++-+- 1806343. 0.052 -0.669 0.409 1.149 0.131 -++-+ ----+ ++++- ---++ +++-- +---+ -+-+- ---+- --+-- -+-++ -+++- +++-+ -+-+- 154819. 0.052 -0.669 0.409 1.149 0.131 -++-+ ----+ ++++- ---++ +++-- +---+ -+-+- ---+- --+-- -+-++ -+++- +++-+ -+-+- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 4 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 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 1 0.480 - 0.500 3 0.500 - 0.520 2 0.520 - 0.540 1 0.540 - 0.560 0 0.560 - 0.580 2 0.580 - 0.600 4 0.600 - 9.999 1007 1024. Phase sets refined - best is code 1991771. with CFOM = 0.1308 12.0 seconds CPU time Tangent expanded to 1576 out of 1576 E greater than 1.200 Highest memory used = 6423 / 4729 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 2 90 GRID -1.149 -1 -2 1.149 1 2 E-Fourier for s92 in P-1 Maximum = 267.35, minimum = -72.15 highest memory used = 9571 / 63170 0.2 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.2430 0.9880 0.0081 1.0000 267.4 CL2 0.5600 0.1715 0.0364 1.0000 261.1 CL3 0.9675 0.1571 0.4384 1.0000 257.6 CL4 0.1806 0.9423 0.4150 1.0000 254.0 CL5 0.9312 0.0423 0.3575 1.0000 251.6 CL6 0.2220 0.0625 0.4949 1.0000 242.4 CL7 0.8736 0.8761 0.1229 1.0000 237.0 CL8 0.7651 0.7110 0.1773 1.0000 229.9 CL9 0.0775 0.8910 0.2278 1.0000 229.4 CL10 0.2253 0.6192 0.1907 1.0000 227.9 SI11 0.5473 0.6848 0.0963 1.0000 217.5 SI12 0.4659 0.4360 0.1488 1.0000 213.7 SI13 0.5442 0.5298 0.2675 1.0000 213.5 SI14 0.3795 0.2736 0.1584 1.0000 208.2 SI15 0.9674 0.6179 0.4491 1.0000 203.2 SI16 0.3619 0.5889 0.0296 1.0000 199.6 SI17 0.9036 0.5774 0.0697 1.0000 197.5 SI18 0.4305 0.6821 0.3009 1.0000 194.5 SI19 0.9450 0.8009 0.3868 1.0000 193.9 SI20 0.8247 0.4222 0.0724 1.0000 190.5 SI21 0.7442 0.5060 0.4194 1.0000 187.6 SI22 0.6310 0.6511 0.4587 1.0000 186.5 SI23 0.2867 0.6645 0.4606 1.0000 184.3 SI24 0.2194 0.7980 0.1323 1.0000 182.5 Peak list optimization RE = 0.216 for 89 surviving atoms and 1576 E-values Highest memory used = 2386 / 14184 0.2 seconds CPU time E-Fourier for s92 in P-1 Maximum = 257.02, minimum = -79.44 highest memory used = 9763 / 63170 0.2 seconds CPU time Peak list optimization RE = 0.203 for 90 surviving atoms and 1576 E-values Highest memory used = 2578 / 14184 0.2 seconds CPU time E-Fourier for s92 in P-1 Maximum = 257.30, minimum = -65.73 highest memory used = 9763 / 63170 0.2 seconds CPU time Molecule 1 scale 0.362 inches = 0.919 cm per Angstrom CL3 29 CL4 SI13 66 87 110 69 11 64 94 81 85 SI22 SI23 SI19 115 SI18 SI21 98 72 9*4 46 100 **** 108 CL9 84 38 49 98 118 SI21 20 27 109 SI23 61 SI18 SI15 58 123 SI22 70 11734 28 CL8 CL1 69 S**1 40 CL7 SI19 SI23 8 14 SI24 110 101 SI13 21 74 94 64 11 76 8*L8 88 104 CL10 SI11 48 4**0 51 121 91 87 83 68 CL2 95 66 79 CL5 63 78 75 6 CL4 5 60 52 29 62 122 114 105 32 CL6 1 120 25 42 CL*25 12 SI12 SI16 96 67 112 SI**6 3 119 82 4 113 45 35 124 CL3 CL6 102 124 35 45 9 9*I14 31 8247 SI20 5 6 106 SI20 CL4 CL5 66 7 9* 30 SI16 71 126 53 SI12 8*9 124 56 SI14 19 73 **3 26 2 39 SI17 78 81 55 127 79 75SI16116 24 3696 97 115 12633 16CL2 95 83 SI19 18 72 91 SI11 121 44 43 107 114 100 77 79 88 108 CL9 37 50 74 SI13 ** 22 15 CL2 91 SI24 SI18 109 23 CL1 C** 76 11 54 13 117 80 CL1 SI24 111 SI24 CL7 70 93 74 91 118 CL2 CL9 SI19 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.2430 0.9880 0.0081 1.000 3.35 0 CL7 3.106 0 10 2.955 116.0 0 13 2.752 33.9 82.1 0 22 2.865 87.0 29.2 53.2 0 54 1.797 58.4 57.7 24.5 29.0 0 80 1.788 45.2 123.9 65.3 102.0 83.8 0 93 1.459 68.5 89.8 64.9 80.8 67.4 112.9 0 109 2.769 160.4 45.2 127.1 73.9 102.8 134.1 111.4 38 SI24 3.467 145.8 98.0 177.6 126.8 155.7 112.8 117.5 52.9 56 74 2.527 133.3 106.0 156.9 133.8 153.0 122.0 93.2 65.9 25.2 71 91 2.750 113.2 105.8 126.1 123.5 126.7 130.3 61.9 81.7 56.2 31.3 CL2 0. 0.5600 1.1715 0.0364 1.000 4.53 0 SI11 3.153 0 10 2.910 116.1 0 15 2.699 35.3 80.8 0 22 2.486 86.0 30.3 50.7 0 50 1.771 61.4 54.8 26.0 24.7 0 75 2.409 30.8 145.5 65.6 115.4 91.4 0 88 1.942 39.4 117.6 56.4 96.5 75.6 49.1 0 91 1.251 121.1 92.3 126.3 111.9 120.7 113.3 82.0 39 SI24 3.628 71.2 107.5 80.6 101.5 90.1 75.6 31.8 50.8 57 74 2.328 89.5 100.9 96.3 104.7 100.4 90.7 50.2 32.5 18.4 61 79 2.445 119.8 115.2 145.0 140.8 150.4 97.5 89.1 30.5 65.2 51.6 73 93 3.133 138.6 46.9 112.5 71.8 90.9 155.0 107.7 45.8 79.5 64.4 69.6 76 96 2.442 104.4 135.4 137.0 155.9 157.0 73.7 105.3 81.7 102.5 97.2 51.4 93 126 2.291 130.6 99.0 144.9 120.6 138.1 104.0 142.4 88.8 131.2 117.8 66.6 CL3 0. -0.0325 1.1571 0.4384 1.000 2.37 0 CL5 3.131 0 CL6 3.156 91.4 0 1 1.587 98.3 11.2 0 4 1.676 17.7 105.4 110.2 0 5 1.577 102.3 98.1 105.1 110.3 0 25 2.840 109.9 107.2 96.4 94.9 137.9 0 29 1.868 127.7 121.0 109.9 110.2 111.0 26.9 0 66 1.602 137.7 121.5 119.0 130.4 51.5 86.5 59.6 0 106 2.924 30.9 77.8 80.0 32.2 131.2 87.5 112.4 160.7 0 112 2.491 86.1 146.0 137.2 68.5 115.5 43.6 43.5 79.8 83.2 9 CL4 3.082 91.1 90.6 99.3 101.6 13.8 151.6 124.7 65.2 118.4 123.3 67 87 2.741 137.5 131.1 123.9 122.9 74.0 64.0 37.1 23.2 143.1 60.1 87.7 74 94 3.114 158.6 68.1 60.5 162.2 87.3 72.4 63.6 62.8 132.1 107.1 95.1 CL4 0. 0.1806 0.9423 0.4150 1.000 3.24 0 CL5 3.149 0 CL6 3.221 89.9 0 3 1.674 102.5 16.0 0 7 1.635 11.9 96.6 107.2 0 56 1.744 123.0 120.2 104.6 111.2 0 59 2.928 117.1 96.9 82.4 106.5 25.8 0 106 2.909 30.8 76.9 83.8 26.9 105.8 90.8 0 115 2.700 99.0 163.0 147.5 90.0 42.9 66.1 103.6 6 CL3 3.082 90.7 90.2 99.8 100.4 131.5 151.1 118.1 104.0 41 5 1.595 98.5 101.3 108.7 106.6 118.2 139.8 128.1 91.7 13.6 51 66 2.816 108.5 114.8 118.5 113.9 100.8 123.7 139.3 76.2 31.1 17.5 63 81 3.248 127.6 137.0 128.5 124.3 60.4 84.5 146.1 44.1 71.5 58.0 40.5 80 102 3.196 88.1 60.6 52.3 83.0 71.3 46.0 57.4 105.0 150.8 160.9 163.1 CL5 0. -0.0688 1.0423 0.3575 1.000 2.24 0 CL3 3.131 0 CL4 3.149 90.2 0 4 1.617 18.4 104.9 0 6 1.587 101.0 98.3 109.0 0 7 1.585 97.3 12.2 109.7 106.5 0 19 1.794 126.0 121.7 108.0 114.0 109.6 0 57 2.833 107.5 104.0 93.0 143.4 92.3 29.4 0 73 2.862 108.0 79.0 99.6 150.8 67.3 49.2 25.0 0 106 1.624 67.5 66.4 65.4 159.9 60.9 85.7 56.3 42.8 11 CL6 3.154 90.6 89.4 101.5 13.8 99.2 127.8 157.2 157.9 146.3 CL6 0. 0.2220 1.0625 0.4949 1.000 3.39 0 CL3 3.156 0 CL4 3.221 88.4 0 1 1.629 11.0 95.4 0 3 1.676 101.2 16.0 106.5 0 52 2.831 96.2 119.1 85.5 107.7 0 60 1.795 124.0 126.7 113.1 111.0 31.2 10 CL5 3.154 89.3 88.1 97.9 97.8 152.2 128.0 42 6 1.657 98.1 98.2 105.4 105.5 140.2 114.8 13.2 80 102 3.238 88.5 59.3 84.8 51.0 60.2 78.7 147.4 156.6 CL7 0. 0.1264 1.1239 -0.1229 1.000 2.83 0 CL1 3.106 0 CL8 3.169 118.6 0 13 1.743 61.8 56.8 0 23 2.777 86.8 31.8 25.2 0 54 2.651 35.3 83.4 26.6 51.6 0 80 2.241 34.5 125.2 79.7 99.2 57.9 0 93 2.907 27.8 110.7 59.2 82.6 38.1 62.0 0 111 2.375 132.8 23.4 73.2 50.5 98.8 148.3 114.5 0 118 2.634 127.5 70.0 101.2 88.7 115.5 158.6 99.8 47.2 16 CL9 3.280 125.9 115.0 167.2 146.3 159.3 112.4 121.8 96.2 66.0 CL8 0. 0.2349 1.2890 -0.1773 1.000 3.19 0 CL7 3.169 0 SI11 3.168 120.4 0 13 2.652 33.4 87.2 0 15 2.732 85.4 35.1 52.1 0 23 1.671 61.1 59.4 27.8 24.3 0 76 1.848 103.5 128.7 133.6 153.4 151.5 0 95 3.111 135.1 26.6 105.6 56.7 78.9 102.7 0 107 2.496 80.3 49.8 54.7 33.1 36.0 122.9 54.8 0 111 1.365 43.6 142.1 68.8 114.3 93.8 88.0 168.5 122.6 0 121 2.916 139.7 72.2 136.2 100.2 117.8 56.9 45.8 83.3 144.9 44 11 3.187 118.4 119.1 150.6 152.5 166.8 18.0 95.8 131.7 93.1 52.9 54 70 2.920 84.1 154.9 116.8 166.9 144.5 38.3 136.1 150.6 52.6 92.9 40.5 69 89 2.659 76.4 137.9 103.5 136.5 122.4 30.6 113.4 104.2 78.0 72.3 48.6 88 117 2.623 122.6 51.7 101.1 67.4 83.7 123.6 67.5 97.2 103.1 95.7 105.6 CL9 0. 0.0775 1.8910 0.2278 1.000 2.53 0 SI19 3.119 0 SI24 3.063 118.8 0 27 1.731 61.2 57.7 0 34 2.691 87.1 31.8 25.9 0 49 2.815 31.6 87.2 29.6 55.5 12 CL7 3.280 98.9 74.0 81.0 76.8 90.0 86 115 2.405 66.9 99.3 79.1 87.4 70.1 159.4 CL10 0. 0.2253 1.6192 0.1907 1.000 3.16 0 SI16 3.414 0 SI24 3.071 98.4 0 8 2.845 143.7 117.1 0 14 1.571 155.5 58.2 58.9 0 28 2.701 168.3 89.4 27.7 31.2 0 34 2.638 129.8 31.7 85.4 26.5 57.7 0 64 3.201 126.4 122.4 25.3 69.6 42.0 93.8 0 68 1.310 85.0 81.5 92.7 84.2 87.7 82.0 70.3 0 78 2.816 43.9 119.4 115.0 151.5 137.7 143.2 118.0 124.3 0 89 2.402 112.4 70.1 75.8 55.5 62.1 58.1 61.0 28.8 153.0 0 105 2.664 38.9 69.6 148.0 118.2 139.6 96.3 123.1 56.1 82.0 78.1 0 114 1.876 47.9 118.6 103.9 133.4 120.5 132.6 80.7 51.7 74.4 79.0 52.5 SI11 0. 0.4527 1.3152 -0.0963 1.000 4.04 0 CL2 3.153 0 CL8 3.168 117.9 0 2 3.396 75.8 79.7 0 15 1.826 58.6 59.3 67.8 0 23 2.726 86.1 31.8 69.8 27.5 0 50 2.779 34.0 83.9 68.2 24.6 52.1 0 75 1.643 48.7 161.1 83.5 106.2 132.5 82.0 0 88 2.060 36.7 120.5 112.4 72.0 95.4 53.8 58.9 0 95 1.445 134.8 74.5 63.4 116.8 96.9 129.6 105.4 164.3 0 107 2.462 78.1 50.8 36.6 37.5 33.3 51.5 110.4 105.2 80.4 19 SI13 3.474 158.0 75.5 125.5 130.4 105.6 151.4 121.9 122.0 63.5 121.8 23 SI16 3.476 80.8 159.3 97.9 138.9 164.0 114.5 32.6 79.5 86.0 133.3 89.8 60 78 2.975 121.6 120.4 117.2 175.0 152.1 155.3 75.2 105.2 66.9 146.8 47.3 88 117 2.574 120.1 53.1 132.7 83.2 67.6 99.8 142.1 91.4 102.3 99.3 51.9 SI12 0. 0.4659 1.4360 0.1488 1.000 4.12 0 SI13 3.555 0 SI14 3.192 140.4 0 SI16 3.103 94.7 119.0 0 31 2.761 157.4 30.2 88.8 0 35 2.680 125.1 86.9 32.1 56.8 0 45 1.802 150.7 59.8 59.5 30.1 27.5 0 78 1.761 45.1 154.1 50.1 130.8 80.1 106.7 0 82 2.834 104.7 114.2 41.2 92.6 50.5 66.2 74.0 0 104 3.161 27.6 113.0 120.0 136.7 145.7 157.0 70.0 130.6 0 122 3.174 71.1 72.5 164.7 102.0 157.7 132.1 115.0 146.8 45.0 23 SI16 3.784 131.3 78.0 80.4 71.3 69.4 62.6 117.3 44.1 139.8 113.2 64 82 2.694 139.0 80.4 53.5 58.5 36.7 36.2 101.3 34.5 164.8 141.7 32.7 SI13 0. 0.5442 1.5298 0.2675 1.000 4.43 0 SI12 3.555 0 SI18 3.158 133.3 0 21 2.934 84.1 117.6 0 40 1.675 116.1 63.0 55.1 0 61 2.693 134.5 31.6 86.0 31.7 0 65 2.612 105.1 85.9 31.7 23.6 54.4 0 78 2.626 28.3 106.4 107.2 116.8 118.8 117.7 0 104 1.648 62.8 135.3 21.9 72.7 104.4 50.9 87.8 0 117 2.769 124.2 29.7 145.9 92.5 60.9 115.0 96.6 164.9 17 SI11 3.474 79.9 72.0 163.5 130.0 102.5 152.3 56.3 142.6 47.0 32 SI21 3.725 143.2 83.2 71.5 71.9 72.2 67.2 169.0 88.7 89.4 124.4 65 83 2.496 71.9 137.2 96.0 146.4 153.4 124.9 86.0 84.6 110.0 82.8 83.3 75 95 3.110 70.5 94.1 148.1 154.5 125.5 174.0 56.5 127.6 65.9 24.6 118.8 90 121 3.403 87.4 110.6 120.5 153.5 134.6 143.3 89.7 111.7 82.9 62.9 81.9 SI14 0. 0.3795 1.2736 0.1584 1.000 3.84 0 SI12 3.192 0 2 2.907 115.0 0 26 3.414 124.2 22.4 0 30 2.736 84.1 31.1 44.7 0 31 1.607 59.9 55.3 66.8 24.2 0 45 2.766 34.3 80.8 92.9 50.1 26.3 0 99 2.049 107.2 47.7 29.6 52.8 65.1 86.2 76 96 3.098 87.3 111.4 128.4 114.7 111.5 98.1 158.0 84 113 2.748 120.3 110.0 88.8 129.2 137.9 141.6 76.7 110.6 91 124 3.267 67.3 132.5 152.4 123.8 110.0 88.3 174.4 24.9 107.0 93 126 2.876 112.6 109.9 116.7 128.8 136.1 127.0 140.1 29.0 85.1 45.3 SI15 0. -0.0326 1.6179 0.4491 1.000 2.24 0 SI19 3.136 0 SI23 3.714 76.9 0 8 3.011 113.9 84.9 0 20 1.596 60.7 67.6 53.6 0 28 2.599 87.6 77.7 26.2 27.7 0 49 2.608 31.5 71.5 82.3 29.3 56.1 0 70 2.769 71.1 107.6 55.1 40.1 39.0 48.3 0 85 3.386 95.5 27.1 95.3 93.8 98.0 97.8 133.2 0 94 2.900 33.3 81.7 146.8 93.1 120.6 64.6 100.7 86.4 33 SI21 3.600 122.8 155.0 73.3 106.8 87.3 116.1 69.8 141.6 123.3 34 SI22 3.588 81.5 154.0 117.4 113.6 115.9 97.1 78.4 145.6 72.4 50.9 SI16 0. 0.3619 1.5889 0.0296 1.000 3.65 0 CL10 3.414 0 SI12 3.103 80.7 0 SI20 3.068 114.5 118.4 0 35 1.650 108.8 59.7 59.0 0 45 2.684 99.2 35.4 83.3 24.4 0 47 2.645 111.9 85.3 33.2 26.0 50.3 0 78 2.393 54.7 34.4 145.4 91.6 68.3 114.9 0 82 2.102 133.9 62.5 107.3 76.8 66.7 92.6 79.9 0 105 2.144 51.3 130.9 79.8 121.5 132.9 102.1 104.8 160.4 0 114 2.567 32.8 82.1 84.8 81.8 82.2 79.5 72.4 144.3 52.8 17 SI11 3.476 67.1 86.4 155.1 145.7 121.4 171.7 57.4 83.0 83.8 99.9 18 SI12 3.784 175.5 99.6 69.3 75.0 83.3 72.5 123.6 43.8 129.1 151.6 108.4 48 45 3.360 147.7 85.2 97.8 88.3 85.1 95.5 99.1 22.6 140.5 166.6 83.3 58 75 2.272 77.0 108.8 132.5 164.7 142.7 164.8 80.2 89.0 73.3 107.5 23.0 64 82 2.637 133.4 55.3 79.4 38.4 35.8 55.6 87.9 38.6 157.7 116.9 118.5 77 96 3.427 104.5 162.1 75.5 131.5 153.1 107.9 136.9 103.8 59.5 111.7 80.1 87 116 2.881 65.7 102.3 49.6 68.5 82.9 53.2 105.5 144.9 53.0 35.4 129.6 SI17 0. 0.0964 1.4226 -0.0697 1.000 2.65 0 SI20 3.076 0 2 2.983 112.6 0 30 2.660 82.0 30.6 0 47 2.794 32.8 79.8 49.2 0 53 1.703 58.5 54.1 23.6 25.8 0 76 3.437 128.7 102.4 126.2 143.1 137.5 0 83 2.983 62.1 119.3 106.8 78.3 91.7 68.4 0 95 2.870 87.0 62.5 59.9 71.5 60.9 77.0 56.9 0 97 1.774 140.3 30.3 59.5 108.2 83.1 85.7 134.9 82.2 0 116 2.037 110.5 112.2 125.3 126.0 131.9 87.9 126.5 161.9 86.7 0 121 1.720 88.8 112.1 114.6 102.1 108.4 42.4 26.7 55.0 114.7 118.5 31 SI20 3.692 93.0 88.4 88.4 91.6 92.1 125.1 147.6 148.1 77.5 39.9 156.9 85 114 3.238 116.8 124.8 148.3 144.3 158.3 63.3 104.7 140.3 94.8 26.6 92.2 SI18 0. 0.4305 1.6821 0.3009 1.000 3.96 0 SI13 3.158 0 SI23 3.138 118.7 0 14 3.427 88.9 89.6 0 40 2.824 31.9 87.1 83.8 0 46 2.580 84.8 34.0 91.4 53.7 0 61 1.654 58.5 60.2 86.4 27.0 26.7 0 84 1.480 146.2 48.0 118.2 125.6 75.4 100.8 0 92 2.245 147.3 32.5 78.9 115.9 65.6 90.3 40.3 0 98 2.115 107.4 50.5 140.0 91.4 55.5 73.0 38.8 67.7 0 108 1.646 145.5 90.6 110.6 165.4 121.4 146.8 46.1 66.7 76.1 0 117 1.564 61.2 166.8 103.5 93.0 142.0 118.6 123.8 151.0 116.4 86.0 0 123 2.390 121.6 111.6 63.0 140.8 140.4 149.0 90.1 79.4 127.3 52.9 76.3 35 SI22 3.791 95.6 63.4 151.3 85.2 61.0 72.2 50.9 82.3 14.6 80.9 103.4 55 72 3.243 146.0 91.3 108.2 167.9 122.7 148.5 47.7 66.4 78.4 2.5 85.8 79 100 2.854 128.8 104.9 118.3 154.3 132.0 152.4 57.8 83.2 79.8 16.6 70.2 SI19 0. -0.0550 1.8009 0.3868 1.000 2.09 0 CL9 3.119 0 SI15 3.136 120.0 0 20 2.735 89.5 30.6 0 27 2.742 33.6 86.5 56.0 0 49 1.642 63.9 56.2 25.8 30.4 0 94 1.744 166.8 65.9 95.7 150.5 121.4 52 66 3.259 108.9 88.3 98.7 113.2 109.5 58.3 86 115 3.103 45.5 107.6 86.2 54.3 71.5 122.6 64.6 89 118 2.818 66.5 100.5 88.9 67.5 75.8 125.6 171.1 111.8 SI20 0. 0.1753 1.5778 -0.0724 1.000 2.91 0 SI16 3.068 0 SI17 3.076 123.7 0 35 2.630 32.5 91.2 0 47 1.680 59.4 64.3 27.1 0 53 2.626 90.1 33.6 57.6 30.8 0 83 3.127 123.0 57.5 107.1 94.0 73.8 0 105 3.418 38.1 143.0 65.0 87.4 115.7 153.8 25 SI17 3.692 92.8 87.0 92.3 87.2 87.8 138.9 67.3 43 9 3.115 124.4 105.9 149.7 151.0 134.6 103.2 87.2 64.5 87 116 2.500 61.3 102.0 64.7 69.8 85.7 158.7 43.1 31.5 87.0 92 124 3.121 69.7 151.4 98.2 123.6 145.9 93.9 64.2 119.4 78.8 106.5 SI21 0. 0.2558 1.4940 0.5806 1.000 3.42 0 SI22 3.090 0 SI23 3.176 120.6 0 38 1.766 66.7 53.9 0 46 2.864 87.4 33.2 20.7 0 58 2.646 31.4 89.1 35.4 56.1 0 85 1.779 142.7 23.3 76.8 56.3 111.5 20 SI13 3.725 98.1 106.3 113.0 112.0 110.5 103.0 22 SI15 3.600 64.3 117.4 97.1 107.3 76.1 114.9 136.0 45 11 2.989 106.5 130.8 166.8 161.6 136.1 107.5 78.6 69.8 50 64 3.265 115.8 115.5 152.6 142.8 139.1 93.1 94.0 63.8 19.2 SI22 0. 0.3690 1.3489 0.5413 1.000 3.89 0 SI21 3.090 0 21 2.966 116.4 0 38 2.889 34.2 82.3 0 41 3.396 124.4 21.2 92.8 0 58 1.612 58.9 57.6 25.0 68.3 0 65 2.725 85.3 31.2 51.3 43.5 26.4 0 101 1.810 156.7 54.4 131.3 39.0 107.3 82.3 0 110 2.418 157.9 60.1 134.7 61.3 114.1 89.8 41.9 22 SI15 3.588 64.7 116.3 80.1 100.4 89.5 101.9 98.7 137.3 27 SI18 3.791 83.0 116.1 96.8 133.1 109.7 117.4 120.2 80.1 126.5 36 SI23 3.685 108.2 66.7 94.2 84.0 86.9 77.4 88.3 49.7 172.9 49.6 49 46 3.396 79.9 80.3 71.1 101.1 72.9 75.8 115.7 78.0 144.6 41.6 28.3 53 69 2.966 140.8 70.7 129.4 77.1 115.8 96.2 60.6 18.8 150.3 61.5 36.0 66 84 3.080 104.9 104.3 114.6 116.3 120.5 117.6 98.3 58.7 138.6 21.9 40.5 78 98 1.825 97.3 101.2 103.8 116.5 109.8 109.5 105.4 64.1 142.4 17.0 34.9 SI23 0. 0.2867 1.6645 0.4606 1.000 3.46 0 SI15 3.714 0 SI18 3.138 104.3 0 SI21 3.176 74.1 118.6 0 20 3.437 25.4 81.0 93.9 0 38 2.570 83.3 84.9 33.8 91.0 0 46 1.753 94.5 55.3 63.6 89.5 29.8 0 61 2.725 96.2 31.8 86.8 81.6 53.2 24.0 0 69 2.165 144.0 81.1 135.1 130.3 132.7 116.3 104.8 0 81 1.643 98.8 93.0 148.4 90.2 177.4 147.9 124.8 45.2 0 84 2.412 123.1 27.1 138.2 97.7 105.8 76.5 55.8 54.2 71.8 0 85 1.696 65.6 141.7 24.5 90.2 57.9 87.7 110.2 129.7 124.4 162.2 0 87 2.227 75.4 151.3 89.4 91.1 123.1 152.9 171.5 83.3 59.2 130.2 65.2 0 92 1.732 91.7 44.1 154.8 67.7 125.6 97.9 73.9 67.2 52.9 37.2 157.0 0 98 2.424 145.7 42.3 111.4 123.3 85.4 61.9 51.9 54.8 92.0 32.1 131.8 35 SI22 3.685 161.1 67.0 95.0 147.1 79.3 66.7 67.4 53.6 98.4 56.1 110.1 52 66 3.196 79.9 129.0 111.5 86.8 145.0 173.6 159.0 70.0 37.4 109.1 87.1 83 110 2.811 157.9 87.8 116.6 149.1 116.7 107.5 103.4 18.8 61.6 63.1 115.4 SI24 0. 0.2194 1.7980 0.1323 1.000 3.07 0 CL9 3.063 0 CL10 3.071 120.5 0 14 2.611 89.7 30.8 0 27 2.591 34.4 86.1 55.3 0 34 1.615 61.3 59.2 28.4 26.9 0 68 3.155 116.6 24.2 37.9 85.3 61.5 0 74 1.598 120.1 117.8 147.1 152.2 167.5 110.3 0 89 3.190 93.2 45.1 38.6 66.4 49.1 25.6 119.4 0 105 3.292 149.7 49.3 76.1 124.8 101.7 40.2 71.0 59.1 0 123 2.077 76.4 92.2 84.2 76.0 78.1 115.3 114.4 122.3 127.2 1 CL1 3.467 78.6 160.0 166.9 112.7 139.5 144.9 42.3 135.3 111.4 98.6 4 CL2 3.628 139.1 99.8 130.2 171.0 157.7 102.8 27.4 122.6 63.9 96.8 62.4 62 79 3.420 127.4 100.8 125.5 145.4 143.4 87.7 24.8 94.6 51.4 136.7 60.1 68 88 2.228 150.0 78.7 106.5 151.3 131.2 90.3 54.7 115.3 60.2 80.4 86.6 72 91 2.997 128.1 110.7 141.0 161.0 167.6 106.2 8.9 119.1 66.1 110.8 49.7 82 109 2.846 73.1 136.1 131.2 98.1 115.8 160.1 75.2 164.3 135.8 47.8 50.9 1 137. 0.1065 1.1257 0.4596 1.000 2.92 0 CL3 1.587 0 CL6 1.629 157.8 2 135. 0.2152 1.2844 0.0463 1.000 3.17 0 SI11 3.396 0 SI14 2.907 93.4 0 SI17 2.983 80.5 131.1 0 26 1.323 159.5 100.9 100.4 0 30 1.521 82.3 68.2 62.9 116.5 0 97 1.705 95.3 157.4 31.6 76.9 92.4 3 129. 0.2440 0.9998 0.4482 1.000 3.48 0 CL4 1.674 0 CL6 1.676 148.1 4 127. -0.0687 1.1214 0.3755 1.000 2.22 0 CL3 1.676 0 CL5 1.617 143.9 0 106 1.751 117.1 57.5 5 126. -0.1194 1.1259 0.5151 1.000 2.07 0 CL3 1.577 0 66 1.381 65.2 9 CL4 1.595 152.6 142.2 6 124. -0.1665 0.9883 0.4176 1.000 1.90 0 CL5 1.587 11 CL6 1.657 152.9 7 107. 0.0649 0.9947 0.3680 1.000 2.77 0 CL4 1.635 0 CL5 1.585 155.9 0 106 1.628 126.1 60.7 8 103. 0.0982 1.5461 0.3364 1.000 2.73 0 CL10 2.845 0 SI15 3.011 129.3 0 28 1.335 70.2 59.4 0 64 1.371 92.0 106.2 106.5 9 103. 0.0475 1.2980 0.1297 1.000 2.55 0 26 1.351 0 99 1.652 78.9 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30.0 129.0 64 82 1.634 103.1 118.2 70.5 116.2 67.9 46 65. 0.3648 1.5870 0.4347 1.000 3.77 0 SI18 2.580 0 SI21 2.864 171.5 0 SI23 1.753 90.8 83.2 0 38 1.363 157.5 27.3 110.4 0 61 1.329 34.0 149.7 123.6 123.6 47 64. 0.2357 1.4969 -0.0073 1.000 3.18 0 SI16 2.645 0 SI17 2.794 169.8 0 SI20 1.680 87.4 82.9 0 35 1.369 31.9 156.8 118.8 0 53 1.462 158.8 30.4 113.2 126.9 48 64. 0.5798 1.1938 0.4697 1.000 4.72 0 63 1.451 0 110 1.672 116.0 49 63. 0.0167 1.7472 0.3382 1.000 2.36 0 CL9 2.815 0 SI15 2.608 175.0 0 SI19 1.642 84.5 92.3 0 20 1.445 149.8 32.7 124.6 0 27 1.564 33.1 150.0 117.6 117.4 50 63. 0.4417 1.1575 -0.0117 1.000 4.06 0 CL2 1.771 0 SI11 2.779 84.6 0 15 1.353 118.9 34.2 0 22 1.149 115.1 159.3 125.7 51 63. 0.0261 1.4282 0.3438 1.000 2.49 0 32 1.555 0 64 1.695 112.9 0 90 1.191 92.7 125.1 52 62. 0.3776 1.1852 0.4163 1.000 3.93 0 CL6 2.831 0 60 1.596 35.7 0 63 1.581 143.3 109.3 0 120 1.252 141.3 136.0 46.8 0 125 1.750 88.0 69.2 61.8 66.8 53 61. 0.1992 1.4250 -0.0108 1.000 3.06 0 SI17 1.703 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0 46 1.329 148.9 119.3 32.4 116.6 62 53. 0.5120 1.2872 0.3315 1.000 4.39 0 41 1.522 0 63 1.597 104.6 0 120 1.542 113.9 43.6 0 122 0.735 109.8 135.7 133.4 63 53. 0.5175 1.2080 0.4028 1.000 4.46 0 48 1.451 0 52 1.581 116.8 0 62 1.597 126.1 102.0 0 67 1.841 108.1 102.0 98.0 0 120 1.166 167.1 51.5 65.7 72.5 0 125 1.718 101.2 63.9 130.0 46.8 69.5 64 52. 0.0051 1.5268 0.3062 1.000 2.37 0 CL10 3.201 0 8 1.371 62.7 0 11 1.076 99.3 128.9 0 51 1.695 118.6 100.0 128.7 65 52. 0.4405 1.4532 0.4024 1.000 4.09 0 SI13 2.612 0 SI22 2.725 168.1 0 21 1.548 85.7 83.0 0 40 1.268 31.9 159.7 117.2 0 58 1.468 161.1 29.2 112.2 130.6 0 104 2.026 39.1 130.7 48.6 69.1 159.8 66 51. -0.1188 1.2061 0.4843 1.000 2.04 0 CL3 1.602 0 5 1.381 63.3 0 29 1.741 67.8 131.0 67 87 1.418 130.3 161.2 63.4 67 50. 0.5992 1.1434 0.3532 1.000 4.77 0 63 1.841 0 120 1.861 36.7 0 125 1.417 62.0 60.9 68 48. 0.1213 1.6358 0.1580 1.000 2.75 0 CL10 1.310 0 SI24 3.155 74.3 0 14 1.941 53.7 55.7 0 89 1.403 124.6 78.6 71.1 0 114 1.480 84.3 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144.8 96 38. -0.3430 1.2301 0.1086 1.000 1.06 0 36 1.996 0 103 1.965 81.5 0 124 1.383 80.2 76.0 0 126 1.513 108.2 41.6 111.5 97 38. 0.0980 1.3227 -0.0114 1.000 2.70 0 SI17 1.774 0 2 1.705 118.1 0 26 1.906 141.5 42.5 98 38. 0.5005 1.6777 0.4004 1.000 4.26 0 SI18 2.115 0 SI23 2.424 87.2 0 84 1.336 44.0 73.5 35 SI22 1.825 148.4 119.6 153.7 99 37. 0.1877 1.2867 0.1595 1.000 3.10 0 SI14 2.049 0 9 1.652 159.8 0 26 1.922 118.5 43.6 0 31 2.002 46.7 121.6 106.7 100 37. 0.5285 0.8309 0.2492 1.000 4.56 0 24 2.040 0 44 1.847 41.7 0 55 1.738 50.2 90.4 0 72 1.000 40.0 52.8 72.5 81 108 1.361 122.8 120.1 116.0 83.8 101 37. 0.3915 1.2823 0.4897 1.000 3.98 0 SI22 1.810 0 110 1.616 89.6 103 37. -0.3467 1.1531 0.2119 1.000 1.10 0 96 1.965 0 126 1.306 50.3 104 37. 0.5229 1.4362 0.3066 1.000 4.39 0 SI12 3.161 0 SI13 1.648 89.6 0 21 1.533 134.3 134.5 0 40 1.970 123.2 54.3 85.9 0 41 1.883 93.9 157.5 41.2 106.3 0 65 2.026 142.9 90.0 49.2 37.0 73.9 105 37. 0.2181 1.6769 0.0414 1.000 3.07 0 CL10 2.664 0 SI16 2.144 89.8 0 SI20 3.418 127.1 62.1 0 SI24 3.292 61.0 128.2 168.9 106 36. 0.0567 1.0884 0.3222 1.000 2.70 0 CL3 2.924 0 CL4 2.909 99.4 0 CL5 1.624 81.6 82.8 0 4 1.751 30.7 110.9 57.1 0 7 1.628 104.5 27.0 58.3 101.6 0 71 1.967 128.2 95.6 149.7 147.0 110.7 0 73 2.001 159.6 100.8 103.7 138.9 94.8 46.6 107 36. 0.2656 1.2427 -0.0403 1.000 3.36 0 CL8 2.496 0 SI11 2.462 79.4 0 15 1.505 82.1 47.7 0 23 1.508 40.7 83.0 55.0 108 36. 0.4498 1.7737 0.2856 1.000 4.01 0 SI18 1.646 0 84 1.234 59.8 0 123 1.918 83.8 125.0 55 72 1.600 174.9 123.1 91.1 79 100 1.361 143.1 137.1 97.0 38.4 109 36. 0.3812 0.9091 0.1293 1.000 3.94 0 CL1 2.769 0 43 1.700 93.7 0 44 1.761 139.4 46.3 110 36. 0.5291 1.2529 0.5187 1.000 4.52 0 SI22 2.418 0 48 1.672 147.5 0 101 1.616 48.5 99.4 53 69 1.032 112.2 100.3 159.3 111 35. 0.2038 1.2411 -0.2110 1.000 3.07 0 CL7 2.375 0 CL8 1.365 113.0 0 118 2.019 73.1 165.5 112 35. -0.1343 1.2608 0.3330 1.000 1.92 0 CL3 2.491 0 25 2.005 77.5 0 29 1.717 48.6 44.9 0 119 1.616 150.7 128.1 159.1 114 35. 0.1715 1.5714 0.1302 1.000 2.95 0 CL10 1.876 0 SI16 2.567 99.2 0 68 1.480 44.0 120.1 87 116 1.685 150.7 82.5 110.0 115 35. 0.2135 0.8538 0.3269 1.000 3.37 0 CL4 2.700 0 56 1.854 39.9 116 35. -0.0945 1.4239 -0.0577 1.000 1.92 0 SI17 2.037 85 114 1.685 120.7 117 34. 0.5293 1.6900 0.2305 1.000 4.32 0 SI13 2.769 0 SI18 1.564 89.1 118 34. 0.2051 1.1680 -0.2682 1.000 3.08 0 CL7 2.634 0 111 2.019 59.7 119 34. -0.2309 1.2882 0.2689 1.000 1.52 0 112 1.616 120 34. 0.4535 1.2086 0.3583 1.000 4.20 0 52 1.252 0 62 1.542 124.0 0 63 1.166 81.6 70.7 0 67 1.861 116.5 99.2 70.8 0 125 1.705 70.7 135.3 70.7 46.6 121 34. 0.1752 1.4401 -0.1585 1.000 2.92 0 CL8 2.916 0 SI17 1.720 106.7 0 83 1.641 122.9 125.1 122 34. 0.5561 1.3068 0.2989 1.000 4.55 0 SI12 3.174 0 41 1.901 93.1 0 62 0.735 122.7 48.9 123 34. 0.3484 1.7951 0.2045 1.000 3.59 0 SI18 2.390 0 SI24 2.077 126.5 0 108 1.918 43.2 167.8 124 34. -0.3157 1.2713 0.1514 1.000 1.17 0 96 1.383 125 34. 0.4995 1.1145 0.4100 1.000 4.42 0 52 1.750 0 60 1.905 51.6 0 63 1.718 54.3 91.2 0 67 1.417 114.2 162.4 71.2 0 120 1.705 42.5 94.0 39.8 72.5 126 33. -0.4118 1.1595 0.1570 1.000 0.83 0 96 1.513 0 103 1.306 88.1 127 33. 0.3676 1.0453 0.1866 1.000 3.87 0 18 1.126 0 43 1.414 61.1 Atom Code x y z Height Symmetry transformation CL1 1 0.2430 1.9880 0.0081 3.07 0.0000+X 1.0000+Y 0.0000+Z CL1 2 0.7570 1.0120 -0.0081 5.32 1.0000-X 2.0000-Y 0.0000-Z CL2 3 -0.4400 1.1715 0.0364 0.69 -1.0000+X 0.0000+Y 0.0000+Z CL2 4 0.4400 1.8285 -0.0364 3.86 1.0000-X 3.0000-Y 0.0000-Z CL2 5 0.4400 0.8285 -0.0364 4.14 1.0000-X 2.0000-Y 0.0000-Z CL3 6 0.0325 0.8429 0.5616 2.74 0.0000-X 2.0000-Y 1.0000-Z CL3 7 0.0325 1.8429 0.5616 2.46 0.0000-X 3.0000-Y 1.0000-Z CL4 8 0.1806 1.9423 0.4150 2.96 0.0000+X 1.0000+Y 0.0000+Z CL4 9 -0.1806 1.0577 0.5850 1.87 0.0000-X 2.0000-Y 1.0000-Z CL5 10 0.0688 0.9577 0.6425 2.87 0.0000-X 2.0000-Y 1.0000-Z CL6 11 -0.2220 0.9375 0.5051 1.72 0.0000-X 2.0000-Y 1.0000-Z CL7 12 -0.1264 1.8761 0.1229 1.72 0.0000-X 3.0000-Y 0.0000-Z CL8 13 -0.2349 1.7110 0.1773 1.36 0.0000-X 3.0000-Y 0.0000-Z CL8 14 0.7651 1.7110 0.1773 5.20 1.0000-X 3.0000-Y 0.0000-Z CL9 15 0.0775 0.8910 0.2278 2.81 0.0000+X -1.0000+Y 0.0000+Z CL9 16 -0.0775 1.1090 -0.2278 2.02 0.0000-X 3.0000-Y 0.0000-Z SI11 17 0.5473 1.6848 0.0963 4.35 1.0000-X 3.0000-Y 0.0000-Z SI12 18 0.5341 1.5640 -0.1488 4.27 1.0000-X 3.0000-Y 0.0000-Z SI13 19 0.4558 1.4702 -0.2675 3.96 1.0000-X 3.0000-Y 0.0000-Z SI13 20 0.4558 1.4702 0.7325 4.24 1.0000-X 3.0000-Y 1.0000-Z SI14 21 -0.6205 1.2736 0.1584 0.00 -1.0000+X 0.0000+Y 0.0000+Z SI15 22 0.0326 1.3821 0.5509 2.59 0.0000-X 3.0000-Y 1.0000-Z SI16 23 0.6381 1.4111 -0.0296 4.74 1.0000-X 3.0000-Y 0.0000-Z SI16 24 -0.3619 1.4111 -0.0296 0.90 0.0000-X 3.0000-Y 0.0000-Z SI17 25 -0.0964 1.5774 0.0697 1.90 0.0000-X 3.0000-Y 0.0000-Z SI18 26 0.4305 0.6821 0.3009 4.24 0.0000+X -1.0000+Y 0.0000+Z SI18 27 0.5695 1.3179 0.6991 4.71 1.0000-X 3.0000-Y 1.0000-Z SI19 28 -0.0550 0.8009 0.3868 2.37 0.0000+X -1.0000+Y 0.0000+Z SI19 29 0.0550 1.1991 0.6132 2.74 0.0000-X 3.0000-Y 1.0000-Z SI19 30 0.0550 1.1991 -0.3868 2.46 0.0000-X 3.0000-Y 0.0000-Z SI20 31 -0.1753 1.4222 0.0724 1.64 0.0000-X 3.0000-Y 0.0000-Z SI21 32 0.7442 1.5060 0.4194 5.25 1.0000-X 3.0000-Y 1.0000-Z SI21 33 -0.2558 1.5060 0.4194 1.41 0.0000-X 3.0000-Y 1.0000-Z SI22 34 -0.3690 1.6511 0.4587 0.94 0.0000-X 3.0000-Y 1.0000-Z SI22 35 0.6310 1.6511 0.4587 4.78 1.0000-X 3.0000-Y 1.0000-Z SI23 36 0.7133 1.3355 0.5394 5.21 1.0000-X 3.0000-Y 1.0000-Z SI23 37 -0.2867 1.3355 0.5394 1.37 0.0000-X 3.0000-Y 1.0000-Z SI24 38 0.2194 0.7980 0.1323 3.35 0.0000+X -1.0000+Y 0.0000+Z SI24 39 0.7806 1.2020 -0.1323 5.32 1.0000-X 3.0000-Y 0.0000-Z SI24 40 -0.2194 1.2020 -0.1323 1.48 0.0000-X 3.0000-Y 0.0000-Z 5 41 0.1194 0.8741 0.4849 3.04 0.0000-X 2.0000-Y 1.0000-Z 6 42 0.1665 1.0117 0.5824 3.21 0.0000-X 2.0000-Y 1.0000-Z 9 43 -0.0475 1.7020 -0.1297 2.00 0.0000-X 3.0000-Y 0.0000-Z 11 44 0.0750 1.4370 -0.2809 2.50 0.0000-X 3.0000-Y 0.0000-Z 11 45 0.0750 1.4370 0.7191 2.78 0.0000-X 3.0000-Y 1.0000-Z 29 46 0.0469 1.7339 0.6010 2.56 0.0000-X 3.0000-Y 1.0000-Z 35 47 0.6729 1.4965 -0.0324 4.85 1.0000-X 3.0000-Y 0.0000-Z 45 48 0.6280 1.5675 -0.0794 4.65 1.0000-X 3.0000-Y 0.0000-Z 46 49 0.6352 1.4130 0.5653 4.90 1.0000-X 3.0000-Y 1.0000-Z 64 50 -0.0051 1.4732 0.6938 2.46 0.0000-X 3.0000-Y 1.0000-Z 66 51 0.1188 0.7939 0.5157 3.07 0.0000-X 2.0000-Y 1.0000-Z 66 52 0.1188 1.7939 0.5157 2.79 0.0000-X 3.0000-Y 1.0000-Z 69 53 0.6015 1.2415 0.5522 4.81 1.0000-X 3.0000-Y 1.0000-Z 70 54 0.0711 1.3295 -0.2977 2.51 0.0000-X 3.0000-Y 0.0000-Z 72 55 0.4593 1.8649 0.2656 4.01 0.0000+X 1.0000+Y 0.0000+Z 74 56 0.2620 0.8413 0.0447 3.48 0.0000+X -1.0000+Y 0.0000+Z 74 57 0.7380 1.1587 -0.0447 5.19 1.0000-X 3.0000-Y 0.0000-Z 75 58 0.4617 1.6896 0.0300 4.00 1.0000-X 3.0000-Y 0.0000-Z 76 59 -0.1013 1.6420 0.2179 1.91 0.0000-X 3.0000-Y 0.0000-Z 78 60 0.5605 1.4686 -0.1509 4.39 1.0000-X 3.0000-Y 0.0000-Z 79 61 0.7811 1.1601 0.0576 5.39 1.0000+X 0.0000+Y 0.0000+Z 79 62 0.2189 1.8399 -0.0576 3.00 0.0000-X 3.0000-Y 0.0000-Z 81 63 0.2583 0.7593 0.4395 3.60 0.0000+X -1.0000+Y 0.0000+Z 82 64 0.4633 1.4635 0.0003 4.06 1.0000-X 3.0000-Y 0.0000-Z 83 65 0.7441 1.4846 0.2058 5.19 1.0000-X 3.0000-Y 0.0000-Z 84 66 0.5735 1.2719 0.6493 4.72 1.0000-X 3.0000-Y 1.0000-Z 87 67 -0.1605 1.2866 0.4612 1.85 0.0000-X 3.0000-Y 1.0000-Z 88 68 0.3961 1.7669 0.0691 3.74 1.0000-X 3.0000-Y 0.0000-Z 89 69 -0.0120 1.3241 -0.1802 2.23 0.0000-X 3.0000-Y 0.0000-Z 91 70 -0.3300 1.1415 0.0294 1.12 -1.0000+X 0.0000+Y 0.0000+Z 91 71 0.3300 0.8585 -0.0294 3.71 1.0000-X 2.0000-Y 0.0000-Z 91 72 0.3300 1.8585 -0.0294 3.43 1.0000-X 3.0000-Y 0.0000-Z 93 73 0.6798 1.0006 0.0639 5.04 1.0000-X 2.0000-Y 0.0000-Z 94 74 0.1040 1.2404 0.5170 2.89 0.0000-X 3.0000-Y 1.0000-Z 95 75 0.6414 1.6203 0.1005 4.73 1.0000-X 3.0000-Y 0.0000-Z 96 76 0.6570 1.2301 0.1086 4.90 1.0000+X 0.0000+Y 0.0000+Z 96 77 0.3430 1.7699 -0.1086 3.49 0.0000-X 3.0000-Y 0.0000-Z 98 78 0.4995 1.3223 0.5996 4.41 1.0000-X 3.0000-Y 1.0000-Z 100 79 0.5285 1.8309 0.2492 4.28 0.0000+X 1.0000+Y 0.0000+Z 102 80 0.3291 1.0922 0.3201 3.74 0.0000+X 1.0000+Y 0.0000+Z 108 81 0.4498 0.7737 0.2856 4.29 0.0000+X -1.0000+Y 0.0000+Z 109 82 0.3812 1.9091 0.1293 3.66 0.0000+X 1.0000+Y 0.0000+Z 110 83 0.4709 1.7471 0.4813 4.15 1.0000-X 3.0000-Y 1.0000-Z 113 84 0.3000 1.1667 0.2959 3.60 0.0000+X 1.0000+Y 0.0000+Z 114 85 -0.1715 1.4286 -0.1302 1.60 0.0000-X 3.0000-Y 0.0000-Z 115 86 0.2135 1.8538 0.3269 3.09 0.0000+X 1.0000+Y 0.0000+Z 116 87 0.0945 1.5761 0.0577 2.63 0.0000-X 3.0000-Y 0.0000-Z 117 88 0.4707 1.3100 -0.2305 4.07 1.0000-X 3.0000-Y 0.0000-Z 118 89 -0.2051 1.8320 0.2682 1.47 0.0000-X 3.0000-Y 0.0000-Z 121 90 0.8248 1.5599 0.1585 5.47 1.0000-X 3.0000-Y 0.0000-Z 124 91 0.6843 1.2713 0.1514 5.01 1.0000+X 0.0000+Y 0.0000+Z 124 92 0.3157 1.7287 -0.1514 3.38 0.0000-X 3.0000-Y 0.0000-Z 126 93 0.5882 1.1595 0.1570 4.67 1.0000+X 0.0000+Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 102 37. 0.3291 0.0922 0.3201 1.000 0.00 0 113 1.291 113 35. 0.3000 0.1667 0.2959 1.000 0.00 0 102 1.291 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 13:03:55 Total CPU time: 13.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++