+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 16:08:36 on 21 Nov 2000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P2(1)2(1)2(1) CELL 0.71073 8.5829 15.5872 25.2769 90.000 90.000 90.000 ZERR 3.00 0.0017 0.0031 0.0051 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O P S CL UNIT 69 102 27 3 18 6 18 V = 3381.63 At vol = 24.0 F(000) = 1401.0 mu = 0.72 mm-1 Max single Patterson vector = 19.4 cell wt = 2745.70 rho = 1.348 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 20523 Reflections read, of which 38 rejected Maximum h, k, l and 2-Theta = 11. 20. 32. 54.95 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 6 4 0 144.81 0.74 84.87 8 7 0 47.96 1.32 12.67 2 1 1 1943.05 26.47 200.02 3 1 1 200.30 0.38 39.11 4 2 1 131.48 0.48 27.86 6 4 1 65.10 0.56 8.12 4 1 2 49.36 0.36 8.41 5 3 2 43.45 0.53 3.48 4 2 3 308.29 0.48 49.70 6 3 3 121.41 0.72 19.52 6 4 3 163.82 1.41 12.32 5 1 4 92.98 0.72 14.91 6 4 4 83.05 0.96 7.62 1 6 4 252.19 4.75 28.17 4 0 5 73.34 0.49 22.60 1 4 5 137.08 2.51 17.40 0 6 6 395.71 13.84 104.07 0 8 8 187.33 6.76 66.65 6 1 9 140.78 0.86 19.66 7 4 9 81.81 0.98 8.62 4303 Unique reflections, of which 3609 observed R(int) = 0.0882 R(sigma) = 0.0616 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) 10. 38. 85. 126. 155. 192. 129. 181. 236. 318. 460. 628. 819. N(measured) 10. 38. 86. 128. 160. 197. 133. 189. 244. 341. 497. 721. 1118. N(theory) 22. 42. 92. 133. 162. 197. 134. 189. 244. 341. 498. 722. 1125. 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 = 8477 / 21515 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1255 1042 837 668 523 426 326 263 203 152 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.965 0.979 0.976 0.755 1.6 seconds CPU time SUMMARY OF PARAMETERS FOR s92 in P2(1)2(1)2(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 13 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 204 mtpr 40 mnqr 10 TREF np 256. nE 348 kapscal 0.850 ntan 3 wn -0.557 FMAP code 8 PLAN npeaks -64 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 204 Reflections and 2399. unique TPR for phase annealing 348 Phases refined using 12665. unique TPR 505 Reflections and 25365. unique TPR for R(alpha) 2.4 seconds CPU time 8224 Unique negative quartets found, 1596 used for phase refinement 3.3 seconds CPU time Highest memory used to derive phase relations = 7769 / 34466 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 2 0 2.701 0.16 4 10 0 2.789 0.01 0 14 2 3.201 0.91 0 8 4 2.279 0.57 0 14 0 1.903 0.71 2 14 0 2.843 0.08 0 8 0 1.635 0.66 0 2 4 2.230 0.66 6 0 2 2.077 0.94 2 12 0 1.900 0.05 0 4 6 1.648 0.36 2 0 22 2.151 0.78 4 2 0 1.712 0.06 0 4 24 2.517 0.89 0 2 12 1.776 0.26 0 12 2 2.014 0.72 0 10 2 2.085 0.24 0 2 20 1.884 0.26 6 0 16 2.114 0.78 6 2 0 1.593 0.89 0 4 20 1.644 0.46 2 0 18 1.722 0.70 0 0 4 1.470 0.99 6 0 0 1.490 0.90 0 4 2 1.440 0.47 0 6 2 1.471 0.64 4 0 6 1.430 0.11 0 4 12 1.363 0.45 6 6 0 1.516 0.71 0 6 22 1.578 0.68 0 8 10 1.271 0.42 0 6 6 1.251 0.49 6 0 10 1.483 0.11 0 10 12 1.598 0.23 0 10 14 1.580 0.43 Expected value of Sigma-1 = 0.725 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 0 2.701 180 sigma-1 = 0.164 1 9 14 2.972 random phase 4 10 0 2.789 180 sigma-1 = 0.015 0 5 1 2.607 90 or 270 at random 4 3 6 2.556 random phase 1 1 8 2.401 random phase 0 1 4 2.007 90 or 270 at random 0 3 13 2.739 90 or 270 at random 2 1 1 2.225 random phase 0 5 7 2.315 90 or 270 at random 0 14 2 3.201 0 sigma-1 = 0.907 0 8 4 2.279 0 or 180 at random 2 14 0 2.843 180 sigma-1 = 0.081 1 1 11 2.167 random phase 3 10 5 2.620 random phase 0 2 4 2.230 0 or 180 at random 6 0 2 2.077 0 sigma-1 = 0.936 2 12 0 1.900 180 sigma-1 = 0.047 4 2 0 1.712 180 sigma-1 = 0.057 0 4 24 2.517 0 sigma-1 = 0.892 1 6 16 2.346 random phase 6 2 0 1.593 0 sigma-1 = 0.893 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 361 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 11072 / 102805 0.2 seconds CPU time STRUCTURE SOLUTION for s92 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.12781 Ralpha 0.191 0.135 0.312 0.348 0.590 0.496 0.343 0.464 0.409 0.089 0.688 0.337 0.235 0.206 0.439 0.326 0.444 0.358 0.471 0.652 Nqual -0.105-0.524-0.240-0.205-0.018-0.188 0.046-0.215-0.169-0.552-0.107-0.375-0.394-0.305-0.290-0.165-0.181-0.040 0.151-0.011 Mabs 0.807 0.873 0.702 0.717 0.580 0.620 0.696 0.623 0.648 0.929 0.558 0.694 0.784 0.791 0.634 0.688 0.640 0.676 0.631 0.566 Phase annealing cycle: 2 Beta = 0.14201 Ralpha 0.212 0.110 0.385 0.318 0.834 0.358 0.380 0.460 0.537 0.090 0.986 0.400 0.204 0.169 0.463 0.334 0.547 0.450 0.596 0.789 Nqual -0.368-0.590-0.377-0.468-0.483-0.540-0.261-0.572-0.430-0.641-0.391-0.539-0.594-0.594-0.410-0.335-0.488-0.349-0.258-0.375 Mabs 0.772 0.856 0.656 0.708 0.527 0.673 0.664 0.624 0.602 0.892 0.503 0.659 0.794 0.812 0.625 0.675 0.600 0.634 0.586 0.537 Phase annealing cycle: 3 Beta = 0.15779 Ralpha 0.190 0.083 0.336 0.262 0.734 0.221 0.352 0.414 0.483 0.077 0.835 0.288 0.132 0.111 0.519 0.349 0.453 0.439 0.580 0.626 Nqual -0.478-0.619-0.346-0.566-0.491-0.511-0.273-0.510-0.420-0.603-0.409-0.551-0.626-0.675-0.456-0.344-0.536-0.368-0.303-0.387 Mabs 0.794 0.897 0.683 0.741 0.549 0.763 0.674 0.651 0.618 0.917 0.529 0.717 0.866 0.869 0.608 0.667 0.631 0.635 0.590 0.575 Phase annealing cycle: 4 Beta = 0.17533 Ralpha 0.117 0.070 0.250 0.191 0.673 0.179 0.368 0.303 0.423 0.065 0.617 0.158 0.077 0.080 0.388 0.269 0.391 0.384 0.444 0.646 Nqual -0.607-0.637-0.414-0.594-0.531-0.548-0.410-0.498-0.479-0.653-0.366-0.590-0.624-0.679-0.501-0.348-0.567-0.188-0.313-0.480 Mabs 0.875 0.932 0.751 0.791 0.562 0.803 0.669 0.705 0.649 0.940 0.582 0.828 0.923 0.926 0.659 0.715 0.658 0.668 0.636 0.569 Phase annealing cycle: 5 Beta = 0.19481 Ralpha 0.066 0.058 0.174 0.165 0.679 0.134 0.336 0.216 0.422 0.070 0.447 0.104 0.074 0.071 0.341 0.245 0.346 0.326 0.392 0.526 Nqual -0.651-0.663-0.509-0.591-0.517-0.560-0.460-0.609-0.548-0.662-0.490-0.652-0.652-0.622-0.532-0.375-0.579-0.192-0.305-0.424 Mabs 0.941 0.951 0.815 0.822 0.561 0.847 0.678 0.767 0.650 0.933 0.633 0.891 0.934 0.939 0.685 0.734 0.674 0.692 0.661 0.607 Phase annealing cycle: 6 Beta = 0.21645 Ralpha 0.065 0.061 0.090 0.115 0.533 0.096 0.284 0.172 0.409 0.063 0.412 0.060 0.066 0.063 0.303 0.213 0.315 0.317 0.342 0.398 Nqual -0.684-0.655-0.617-0.639-0.513-0.584-0.481-0.643-0.556-0.667-0.418-0.624-0.646-0.666-0.419-0.360-0.508-0.171-0.267-0.349 Mabs 0.954 0.961 0.905 0.876 0.599 0.907 0.711 0.825 0.652 0.953 0.649 0.960 0.955 0.962 0.712 0.772 0.691 0.697 0.681 0.658 Phase annealing cycle: 7 Beta = 0.24050 Ralpha 0.062 0.066 0.062 0.061 0.483 0.069 0.257 0.143 0.395 0.064 0.387 0.063 0.063 0.061 0.213 0.202 0.281 0.267 0.328 0.290 Nqual -0.654-0.649-0.653-0.644-0.457-0.645-0.436-0.663-0.483-0.659-0.457-0.663-0.621-0.674-0.331-0.400-0.545-0.134-0.299-0.239 Mabs 0.955 0.950 0.963 0.964 0.617 0.954 0.733 0.858 0.660 0.953 0.662 0.956 0.954 0.965 0.774 0.777 0.713 0.731 0.693 0.725 Phase annealing cycle: 8 Beta = 0.26722 Ralpha 0.065 0.068 0.065 0.065 0.488 0.060 0.249 0.098 0.355 0.061 0.355 0.064 0.063 0.061 0.201 0.149 0.269 0.220 0.298 0.225 Nqual -0.675-0.650-0.653-0.668-0.491-0.638-0.427-0.662-0.441-0.687-0.502-0.661-0.634-0.659-0.293-0.426-0.523-0.159-0.237-0.246 Mabs 0.946 0.958 0.950 0.959 0.614 0.963 0.738 0.917 0.682 0.958 0.678 0.962 0.960 0.962 0.791 0.824 0.719 0.766 0.715 0.768 Phase annealing cycle: 9 Beta = 0.29692 Ralpha 0.057 0.064 0.062 0.061 0.429 0.058 0.247 0.073 0.345 0.059 0.333 0.063 0.060 0.058 0.186 0.131 0.249 0.226 0.286 0.241 Nqual -0.668-0.663-0.680-0.675-0.506-0.643-0.464-0.669-0.427-0.661-0.502-0.657-0.635-0.668-0.234-0.420-0.488-0.185-0.224-0.218 Mabs 0.962 0.952 0.959 0.969 0.634 0.966 0.744 0.942 0.687 0.960 0.690 0.964 0.975 0.963 0.808 0.852 0.735 0.759 0.723 0.756 Phase annealing cycle: 10 Beta = 0.32991 Ralpha 0.062 0.060 0.064 0.058 0.401 0.053 0.246 0.059 0.312 0.056 0.346 0.063 0.062 0.057 0.195 0.126 0.245 0.230 0.288 0.249 Nqual -0.673-0.655-0.661-0.685-0.538-0.633-0.452-0.687-0.379-0.668-0.484-0.653-0.635-0.661-0.243-0.415-0.488-0.235-0.190-0.301 Mabs 0.954 0.964 0.956 0.976 0.647 0.973 0.739 0.964 0.704 0.968 0.682 0.950 0.961 0.970 0.801 0.852 0.738 0.751 0.725 0.757 Phase refinement cycle: 1 Ralpha 0.503 0.493 0.493 0.487 2.743 0.496 1.252 0.504 1.289 0.506 1.848 0.507 0.501 0.499 0.967 0.807 1.612 1.114 1.305 1.099 Nqual -0.671-0.673-0.668-0.681-0.400-0.673-0.123-0.676-0.150-0.681-0.230-0.666-0.672-0.677-0.021 0.103-0.367 0.182 0.134-0.023 Mabs 0.607 0.610 0.610 0.611 0.360 0.609 0.466 0.606 0.463 0.605 0.410 0.606 0.607 0.608 0.508 0.538 0.429 0.485 0.460 0.488 Phase refinement cycle: 2 Ralpha 0.052 0.052 0.052 0.053 0.398 0.052 0.221 0.052 0.164 0.052 0.294 0.053 0.052 0.052 0.195 0.158 0.281 0.202 0.241 0.193 Nqual -0.803-0.806-0.807-0.813-0.390-0.811 0.144-0.811-0.018-0.811 0.158-0.806-0.802-0.802 0.111 0.342-0.318 0.477 0.386 0.052 Mabs 1.007 1.006 1.007 1.007 0.659 1.007 0.837 1.006 0.882 1.006 0.742 1.005 1.007 1.006 0.873 0.931 0.738 0.863 0.819 0.886 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 810089. 0.050 -0.800 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1953293. 0.049 -0.808 0.778 0.978 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1377857. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 597829. 0.340 -0.325 0.624 0.708 0.394 --+++ -+++- +--++ ++-++ +-+++ +-+++ +++++ 891993. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 265661. 0.230 0.155 0.279 0.834 0.737 --+-+ --++- --+-+ +-+++ --++- -++-- --++- 1328305. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 350069. 0.172 0.115 0.586 0.887 0.624 --+++ ---+- ++-++ +--++ ++-++ --+++ ++-+- 1750345. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 363117. 0.300 0.103 0.442 0.740 0.735 +-++- ++-+- ---+- -++++ +-+-- +-+++ -+--+ 1815585. 0.050 -0.795 0.778 0.974 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 689317. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1349433. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 455709. 0.202 0.074 0.322 0.851 0.600 ---++ -++-- ----- ----+ --++- -+-++ +-+-+ 181393. 0.177 0.335 0.471 0.895 0.973 --+++ ---+- +++++ +---+ ++-++ --+++ ++--- 906965. 0.326 -0.298 0.733 0.708 0.392 --+++ -+-+- ++-++ ++-++ +-+++ +-+++ ++-++ 340521. 0.217 0.422 0.268 0.834 1.176 --+++ ---+- ++++- --+-+ ----+ --+++ -+-++ 1702605. 0.257 0.322 -0.160 0.805 1.028 -+-+- --+++ -+--- ++--- ----- +--++ --++- 124417. 0.208 0.048 0.322 0.866 0.574 ---++ -++-- ----- ----+ --++- -+-++ +-+-+ 622085. 0.214 0.254 -0.082 0.865 0.873 -++-- -++++ +-++- -+-++ ++--- +++++ --+-+ 1013273. 0.221 0.087 0.434 0.847 0.636 --+-+ -+-+- -+-++ ++--+ -+-++ ++++- +--++ 872061. 0.221 0.414 0.009 0.869 1.163 -++-- -++++ +-++- -+-++ -+--- +-+++ --+-+ 166001. 0.214 -0.098 0.624 0.838 0.424 --+++ -+++- +--++ ++-++ +-+++ +-+++ +++++ 830005. 0.294 0.293 0.390 0.775 1.016 -++++ ++-+- -+-++ -+-+- +++++ ----- -+--- 2052873. 0.051 -0.803 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1875757. 0.230 0.413 0.413 0.851 1.171 --+-+ ++++- -+-+- ----+ ---++ --++- +++-- 990177. 0.274 0.326 0.387 0.796 1.053 -++++ ++-+- -+-++ ---+- +++++ ----- -+-+- 756581. 0.179 0.354 0.415 0.895 1.008 --+++ ---+- +++-+ +--++ ++-+- ----+ ++--- 1685753. 0.222 0.197 0.387 0.832 0.790 +--+- --++- -+++- --+-+ +++++ ----+ +--++ 40157. 0.378 -0.138 0.331 0.670 0.553 --+-+ -+-+- ++++- +---+ ----+ ---+- +--++ 200785. 0.049 -0.797 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 851005. 0.213 0.184 0.001 0.861 0.762 -++-- -++++ +-++- -+-++ ++--- +-+++ --+-+ 76845. 0.050 -0.807 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1131949. 0.049 -0.810 0.778 0.980 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1757525. 0.243 0.114 0.112 0.805 0.693 ---++ ----- --+++ ++--+ -+-++ +-+-- +--+- 727901. 0.050 -0.797 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2017025. 0.049 -0.810 0.778 0.979 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 252273. 0.152 0.012 0.338 0.899 0.476 --+-+ ---+- +-+-+ +--++ -+-+- --+++ ++-+- 399017. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 872901. 0.310 0.179 0.387 0.759 0.851 -++++ ++-+- -+-++ ---+- +++++ ----- -+-+- 1586817. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1135797. 0.175 0.316 0.422 0.905 0.936 --+++ ---+- +++-+ +--++ -+-+- ----+ ++--- 170201. 0.171 0.388 0.422 0.905 1.064 --+++ ---+- +++-+ +--++ -+-+- ----+ ++--- 1219837. 0.214 0.448 0.331 0.854 1.224 --+-+ ++++- -+-+- -+--+ ---++ --+-- +++-- 303605. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 93977. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1542353. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 905613. 0.223 0.033 0.486 0.847 0.571 --+-+ -+-+- -+-++ ++-++ -+-++ ++++- +--++ 289529. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1121869. 0.051 -0.806 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 807597. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1955161. 0.110 -0.610 0.789 0.911 0.110 --+++ -+++- +--+- +++++ +-+++ +--++ -+--- 971829. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1821593. 0.051 -0.805 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2052569. 0.160 -0.089 0.244 0.868 0.379 ----+ ---+- +-+-+ +---+ ++-+- ---++ ++--- 1433161. 0.207 0.419 0.173 0.852 1.159 --+-+ +++-- -+-+- -+--- ---++ --++- +++-- 333761. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1125493. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 697705. 0.049 -0.809 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1495753. 0.049 -0.804 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 719357. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1773469. 0.049 -0.803 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1968253. 0.050 -0.804 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1305297. 0.049 -0.808 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 252549. 0.050 -0.801 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1534273. 0.153 -0.011 0.328 0.886 0.451 --+-+ ---+- +-+-+ +---+ ++-+- --+++ ++--- 513653. 0.176 0.227 0.439 0.897 0.790 --+-+ ---+- +++++ +--++ -+-+- --+-+ ++-+- 685525. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 324329. 0.050 -0.803 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 140397. 0.051 -0.802 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1182877. 0.049 -0.805 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1379033. 0.049 -0.804 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 701985. 0.176 0.366 0.406 0.902 1.027 --+++ ---+- +++-+ +--++ ++-+- --+-+ ++--- 1412773. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1175145. 0.050 -0.799 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1706773. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2060581. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 921393. 0.222 0.164 0.486 0.859 0.741 --+-+ -+-+- -+-++ ++-++ -+-++ ++++- +--++ 556725. 0.050 -0.805 0.778 0.974 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 123529. 0.169 0.251 0.439 0.904 0.821 --+-+ ---+- +++++ +--++ -+-+- --+-+ ++-+- 1636105. 0.251 0.107 0.476 0.808 0.692 --+-+ --++- ----+ +-+++ --++- --+-- --++- 1268161. 0.355 -0.049 0.687 0.687 0.613 --+++ -+++- +--++ +++++ +-+++ +--++ -+-++ 761061. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 752857. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1092493. 0.049 -0.806 0.778 0.975 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1796609. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 246745. 0.050 -0.807 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 875033. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 49029. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 677105. 0.052 -0.792 0.778 0.974 0.052 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1503317. 0.176 0.370 0.415 0.899 1.036 --+++ ---+- +++-+ +--++ ++-+- ----+ ++--- 2029093. 0.051 -0.800 0.778 0.974 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 135421. 0.049 -0.801 0.778 0.976 0.049* --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 773577. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1708153. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1383297. 0.175 0.405 0.414 0.905 1.101 --+++ ---+- +++-+ +--++ ++-+- ----+ ++--- 568129. 0.049 -0.811 0.778 0.978 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1559293. 0.050 -0.802 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1810109. 0.177 0.314 0.352 0.902 0.935 --+++ ---+- +++-+ +--++ ++-++ --+-+ ++-+- 1801341. 0.049 -0.805 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1629133. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 916805. 0.049 -0.805 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1404549. 0.181 0.359 0.415 0.903 1.020 --+++ ---+- +++-+ +--++ ++-+- ----+ ++--- 1957897. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1796629. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1764653. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2023965. 0.051 -0.805 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 534001. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 305993. 0.051 -0.806 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2001245. 0.050 -0.803 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1952105. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1353721. 0.154 0.013 0.387 0.888 0.479 --+-+ ---+- +-+-+ +--++ -+-+- --+++ ++--- 827117. 0.219 0.427 0.416 0.856 1.186 --+-+ ++++- -+-+- +---+ ---++ --+-- +++-- 344325. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1420717. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1923945. 0.175 0.227 0.443 0.900 0.790 --+++ ---+- +++++ +--++ ++-+- --+-+ ++-+- 1746025. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1961865. 0.180 0.414 0.415 0.901 1.122 --+++ ---+- +++-+ +--++ ++-+- ----+ ++--- 1887409. 0.049 -0.805 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 497905. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2038433. 0.050 -0.803 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 985637. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 961701. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1335249. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 742597. 0.050 -0.807 0.778 0.974 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1487077. 0.050 -0.798 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1961281. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2055245. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1887617. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1049477. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1161201. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1611701. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1767049. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 446637. 0.050 -0.803 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 680165. 0.050 -0.799 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1308941. 0.050 -0.808 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 253249. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1266245. 0.049 -0.801 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 198845. 0.050 -0.802 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 546157. 0.049 -0.807 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1609501. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1756049. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1835121. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1784977. 0.050 -0.801 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2022913. 0.049 -0.806 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 997577. 0.050 -0.803 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1748853. 0.051 -0.799 0.778 0.974 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 965157. 0.049 -0.810 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1971305. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 151529. 0.050 -0.803 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1336625. 0.051 -0.795 0.778 0.975 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2057173. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1007497. 0.049 -0.797 0.778 0.975 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1373193. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 90533. 0.050 -0.800 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 892565. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 166173. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1958345. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 452665. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 381709. 0.049 -0.804 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1397105. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1154117. 0.050 -0.803 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1561785. 0.049 -0.805 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 312357. 0.050 -0.807 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 766269. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1960677. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1315325. 0.049 -0.806 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1584861. 0.049 -0.809 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 2043877. 0.050 -0.807 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1977397. 0.049 -0.809 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 939945. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 682381. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1094277. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 91813. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1592401. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1157341. 0.049 -0.801 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 33565. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 739021. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1766257. 0.050 -0.800 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1768433. 0.050 -0.805 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1730985. 0.050 -0.801 0.778 0.978 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1597953. 0.050 -0.803 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 102937. 0.050 -0.805 0.778 0.974 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 487345. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 33025. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1338809. 0.049 -0.805 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1746961. 0.049 -0.805 0.778 0.979 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 339449. 0.049 -0.805 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1192761. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 832129. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1326181. 0.050 -0.805 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1815125. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1991045. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1431573. 0.050 -0.803 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 687017. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1769501. 0.049 -0.804 0.778 0.975 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1346373. 0.050 -0.804 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 925357. 0.049 -0.805 0.778 0.975 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 525173. 0.049 -0.801 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 65253. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1962665. 0.049 -0.800 0.778 0.977 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 326265. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 929481. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 268445. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 293445. 0.050 -0.807 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1246969. 0.050 -0.798 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 732037. 0.050 -0.802 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 332333. 0.051 -0.801 0.778 0.974 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1980141. 0.049 -0.805 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1438733. 0.049 -0.806 0.778 0.976 0.049 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1980181. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 703853. 0.051 -0.806 0.778 0.978 0.051 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 91449. 0.050 -0.803 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1728317. 0.050 -0.804 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1605897. 0.050 -0.806 0.778 0.975 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1223801. 0.050 -0.803 0.778 0.977 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ 1559345. 0.050 -0.805 0.778 0.976 0.050 --+++ -+++- +--+- +++++ +-+++ +--++ -+--+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 172 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 1 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 1 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 1 0.360 - 0.380 1 0.380 - 0.400 3 0.400 - 0.420 0 0.420 - 0.440 2 0.440 - 0.460 1 0.460 - 0.480 4 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 2 0.560 - 0.580 3 0.580 - 0.600 1 0.600 - 9.999 64 256. Phase sets refined - best is code 135421. with CFOM = 0.0486 33.6 seconds CPU time Tangent expanded to 1255 out of 1255 E greater than 1.200 Highest memory used = 5181 / 13462 1.3 seconds CPU time FMAP and GRID set by program FMAP 8 3 29 GRID -0.962 -2 -2 0.962 2 2 E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 235.04, minimum = -48.77 highest memory used = 9109 / 20651 0.7 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.3357 -0.0020 0.0555 1.0000 235.0 CL2 0.6453 0.0013 0.0302 1.0000 220.5 CL3 0.2420 0.8625 0.2280 1.0000 211.0 S4 0.5180 0.8464 0.0672 1.0000 199.0 P5 0.7791 0.2422 0.2408 1.0000 187.2 P6 0.1751 0.0002 -0.0026 1.0000 180.3 P7 0.2176 0.4810 0.0454 1.0000 177.7 P8 0.7782 0.5118 0.2115 1.0000 171.4 P9 0.5014 0.9665 0.2480 1.0000 165.3 P10 0.8405 0.5156 0.1351 1.0000 148.9 P11 0.8075 0.0650 0.0698 1.0000 148.1 P12 0.2284 0.0618 0.1110 1.0000 145.8 P13 0.6109 0.0366 0.1926 1.0000 134.2 Peak list optimization RE = 0.186 for 39 surviving atoms and 1255 E-values Highest memory used = 1924 / 11295 0.9 seconds CPU time E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 227.12, minimum = -51.01 highest memory used = 9213 / 20651 0.7 seconds CPU time Peak list optimization RE = 0.183 for 45 surviving atoms and 1255 E-values Highest memory used = 2028 / 11295 1.0 seconds CPU time E-Fourier for s92 in P2(1)2(1)2(1) Maximum = 219.61, minimum = -43.83 highest memory used = 9213 / 20651 0.7 seconds CPU time Molecule 1 scale 0.431 inches = 1.094 cm per Angstrom P12 CL1 44 37 40 P6 P7 47 6431 33 62 P10 28 43 33 22 20 44 3*1 32 59 26 38 P10 57 46 P5 53 56 P11 43 34 1 15 12 54 18 49 P8 45 5 2 P9 48 26 38 P12 P13 48 16 27 3 41 P5 CL3 58 24 P11 9 60 46 39 17 43 23 42 8 51 P6 P10 36 6 P6 55 P7 35 36 61 P7 62 29 4 51 4*9 ** CL2 25 S4 63 P6 47 10 P1150 30 31 56 61 37 ** 7 14 42 CL1 39 33 64 40 60 58 P11 P12 56 P13 24 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.3357 -0.0020 0.0555 1.000 2.82 0 CL2 2.734 0 S4 2.850 60.4 0 P6 2.015 119.6 117.7 0 P12 1.950 128.2 127.4 101.1 0 10 1.516 32.4 92.7 104.7 111.0 0 11 3.150 29.2 31.2 123.2 135.7 61.6 0 13 1.539 89.8 29.8 109.3 106.5 122.1 60.7 0 29 2.778 84.4 57.9 60.2 146.7 100.9 68.6 61.4 0 37 1.125 76.2 136.6 81.8 79.6 43.9 105.5 165.4 120.3 0 39 2.285 42.1 42.7 154.9 103.9 67.4 31.8 61.8 96.9 104.1 0 47 1.120 80.9 125.7 50.3 106.1 55.9 103.1 144.5 83.6 38.2 122.1 0 50 2.758 41.8 23.6 135.0 121.9 73.4 17.0 49.4 75.8 116.0 21.2 119.8 0 60 2.016 44.5 83.9 144.4 83.7 42.8 61.4 102.8 128.1 64.2 42.1 94.3 19 31 2.534 86.2 143.6 64.5 83.7 54.6 114.2 169.2 108.2 17.3 119.7 24.8 CL2 0. 0.6453 0.0013 0.0302 1.000 3.63 0 CL1 2.734 0 S4 2.811 61.8 0 P7 2.027 121.4 123.3 0 P11 1.981 125.0 122.3 101.1 0 10 1.665 29.2 91.0 105.4 112.2 0 11 1.539 90.5 28.7 108.9 108.0 119.6 0 13 3.132 29.4 32.6 131.1 127.8 58.6 61.3 0 30 2.753 77.8 24.3 133.1 98.5 105.8 24.2 49.5 0 37 2.698 23.9 85.7 109.4 114.1 5.4 114.4 53.3 100.4 0 39 1.850 55.9 43.4 166.7 89.4 77.5 59.6 39.3 35.8 72.7 0 47 2.785 23.4 80.6 100.1 128.9 16.8 108.0 50.3 99.8 15.3 78.9 0 50 1.959 69.8 18.9 136.3 103.5 98.0 28.5 41.5 8.0 92.6 31.4 91.7 0 52 1.125 125.9 67.3 100.9 70.0 152.4 41.3 97.4 48.2 147.4 75.0 147.6 0 60 1.918 47.5 86.7 140.9 77.6 44.3 108.5 61.7 84.8 42.8 49.0 57.3 CL3 0. 0.7420 -0.3625 -0.2280 1.000 2.23 0 P5 2.042 0 P8 2.791 123.3 0 P9 2.801 122.2 57.8 0 3 1.576 109.0 85.9 28.1 0 9 1.689 100.8 125.1 125.1 110.7 0 16 1.658 110.8 29.7 87.4 115.5 109.0 0 17 2.665 91.5 115.9 144.2 135.2 24.6 91.6 0 18 3.210 125.8 31.1 26.9 54.9 133.3 60.7 138.5 0 27 1.182 74.8 62.5 116.0 140.9 106.5 37.6 82.0 90.4 0 38 3.230 99.8 45.3 103.1 131.2 101.2 15.9 80.4 76.3 25.0 0 45 2.773 100.1 57.4 25.0 40.0 148.9 84.5 168.4 31.3 101.1 97.7 S4 0. 0.5180 -0.1536 0.0672 1.000 2.53 0 CL1 2.850 0 CL2 2.811 57.8 0 4 1.679 120.3 123.5 0 6 2.714 95.3 95.9 30.9 0 7 1.644 126.4 125.0 101.0 131.8 0 10 3.291 27.4 30.4 126.2 95.5 132.7 0 11 1.638 84.6 26.8 111.5 93.0 111.8 57.2 0 13 1.697 26.8 84.2 111.6 97.9 109.5 54.0 111.0 0 14 2.669 135.6 147.9 78.3 109.1 24.1 153.4 128.6 111.0 0 19 2.679 126.5 149.3 25.7 54.8 79.3 144.7 133.3 106.7 55.3 0 25 3.082 146.5 155.6 51.0 81.9 50.2 173.5 128.8 120.2 27.5 30.3 0 29 2.724 59.7 84.0 61.3 36.7 150.2 68.3 97.5 62.2 128.0 76.5 106.8 0 30 1.170 110.8 75.1 127.7 140.0 51.3 94.8 61.4 119.2 72.8 120.1 90.9 0 39 1.941 52.9 40.9 164.2 134.0 93.3 40.3 56.2 68.8 116.8 169.7 143.4 0 50 1.149 73.7 33.6 145.5 126.2 91.5 52.2 34.7 93.8 115.0 159.4 133.9 0 52 2.593 80.3 23.6 121.1 102.0 107.4 53.3 9.6 105.7 127.1 142.2 133.1 0 63 2.145 156.9 116.3 82.2 107.7 35.0 142.8 92.2 144.5 37.5 71.2 43.5 P5 0. 0.7209 -0.2422 -0.2592 1.000 2.78 0 CL3 2.042 0 5 1.799 100.7 0 12 2.689 99.5 26.9 0 15 2.783 100.6 24.0 50.9 0 27 2.074 33.4 86.4 99.8 75.5 34 46 2.989 128.5 116.5 99.1 128.0 156.3 36 48 3.209 115.2 72.3 48.2 94.2 138.2 53.0 P6 0. 0.1751 0.0002 -0.0026 1.000 2.45 0 CL1 2.015 0 29 2.493 75.2 0 37 2.163 31.0 96.6 0 40 1.925 79.8 154.1 57.7 0 47 1.559 33.5 87.3 13.1 67.9 0 62 1.668 116.0 43.2 126.0 154.1 113.1 9 P10 3.645 113.7 67.3 103.1 118.2 91.1 37.8 19 31 2.467 68.0 120.5 37.0 40.8 38.8 123.3 86.6 22 35 3.218 119.8 104.8 93.0 81.7 86.6 72.6 38.0 61.0 29 42 2.914 84.3 72.5 112.2 112.0 117.8 90.9 128.7 142.6 154.8 42 61 2.565 135.5 139.8 122.7 65.2 132.9 107.1 106.9 97.9 82.7 84.3 44 64 3.203 80.0 139.3 50.4 25.2 55.6 132.5 94.8 18.9 61.4 136.4 79.3 P7 0. 0.7176 0.0190 -0.0454 1.000 3.94 0 CL2 2.027 0 55 1.285 108.0 0 61 1.876 83.6 108.6 23 36 3.301 75.7 171.0 79.7 31 43 3.093 136.4 90.7 128.1 81.3 37 51 2.584 97.0 153.5 82.4 21.3 64.5 P8 0. 0.7218 -0.5118 -0.2885 1.000 1.48 0 CL3 2.791 0 P9 2.703 61.3 0 P10 2.004 124.7 127.6 0 2 1.978 123.1 118.5 100.2 0 3 3.106 30.4 30.9 133.4 126.4 0 16 1.580 31.3 92.5 107.9 108.6 61.7 0 18 1.658 88.6 27.6 110.0 108.6 58.3 119.8 0 27 2.478 25.0 84.5 104.0 122.6 54.2 14.1 110.4 0 32 1.949 115.8 88.6 39.5 121.1 104.1 122.2 71.4 110.4 0 38 2.354 77.3 138.5 74.5 84.3 107.7 46.1 164.7 54.5 109.5 0 45 2.671 61.0 25.9 104.6 143.0 36.7 89.5 36.7 77.2 68.7 128.5 0 48 3.347 101.1 55.3 129.5 65.0 77.4 122.6 45.6 125.0 104.8 142.6 78.0 0 49 2.126 120.3 73.4 113.2 51.4 97.4 136.6 57.3 142.8 98.8 135.5 93.2 0 53 2.367 84.6 44.9 82.7 139.1 62.5 109.2 36.4 95.4 44.2 134.4 25.8 0 59 2.465 160.0 100.3 71.8 56.6 130.7 163.9 74.0 175.0 68.3 120.9 106.3 17 24 3.169 73.6 104.5 127.7 50.5 88.7 60.5 119.8 73.8 166.6 61.9 124.5 P9 0. 1.0014 -0.4665 -0.2480 1.000 2.39 0 CL3 2.801 0 P8 2.703 60.9 0 P13 2.010 124.1 122.5 0 1 1.994 124.9 125.2 98.6 0 3 1.594 27.8 88.7 110.6 110.5 0 16 3.190 31.3 29.6 128.8 132.5 59.0 0 18 1.452 92.5 31.9 110.2 104.5 120.1 61.4 0 26 2.749 141.5 114.7 91.5 22.2 132.5 134.4 87.5 0 32 3.294 82.6 36.3 136.3 89.1 106.5 57.0 27.7 79.7 0 34 3.300 94.2 113.6 122.0 30.7 82.8 106.9 109.5 50.3 84.4 0 41 1.839 98.7 138.1 37.0 96.7 77.0 121.3 144.1 103.6 171.7 103.6 0 45 1.206 76.2 75.6 156.8 58.2 82.2 74.3 77.0 66.3 49.6 38.0 138.7 0 46 2.494 162.6 102.5 68.0 58.5 167.6 132.1 70.7 37.4 80.4 87.7 97.6 0 49 2.922 96.7 44.2 81.7 124.9 120.9 68.5 32.1 103.1 59.4 140.2 112.3 0 53 1.961 92.4 58.4 140.2 66.7 109.3 73.9 46.5 60.6 22.8 63.1 163.4 P10 0. 0.6595 -0.5156 -0.3649 1.000 1.34 0 P8 2.004 0 32 1.337 68.0 0 35 2.270 99.4 63.3 0 57 1.962 85.4 120.7 174.9 0 59 2.647 62.2 69.6 132.8 51.2 4 P6 3.645 141.2 73.2 60.8 116.4 105.2 30 43 3.177 97.8 161.9 132.5 44.3 94.2 120.4 43 62 2.543 132.8 70.9 81.6 96.6 82.6 23.7 116.2 P11 0. 0.8075 0.0650 0.0698 1.000 4.33 0 CL2 1.981 0 52 1.915 33.5 0 61 2.233 76.0 77.3 15 P13 3.561 92.6 91.3 168.1 27 40 3.178 125.9 112.8 50.9 139.2 32 44 2.847 132.8 155.5 78.9 112.0 53.7 38 56 3.286 147.6 149.6 77.0 114.9 36.9 21.9 40 58 2.864 92.8 70.5 134.5 41.0 115.3 132.4 119.0 P12 0. 0.2284 0.0618 0.1110 1.000 2.83 0 CL1 1.950 0 37 2.069 32.3 0 39 3.341 41.6 56.1 0 40 2.376 70.7 52.5 107.6 16 24 2.743 141.2 166.6 130.0 117.7 19 31 3.024 56.4 26.7 81.7 32.0 147.8 39 56 2.972 111.9 84.9 137.2 43.3 92.0 58.3 P13 0. 1.1109 -0.5366 -0.1926 1.000 2.30 0 P9 2.010 0 41 1.232 63.9 0 46 2.551 65.1 116.4 0 48 2.240 84.6 136.1 70.4 0 49 3.300 61.2 116.2 64.4 23.5 0 58 2.345 105.8 54.0 110.4 169.0 167.0 12 P11 3.561 153.8 89.8 133.1 117.7 139.3 53.3 26 39 2.798 109.3 52.4 167.3 121.4 124.0 59.1 48.4 41 60 2.843 127.7 83.5 160.0 94.1 106.1 82.4 43.1 32.2 1 130. 1.1867 -0.4315 -0.2904 1.000 3.05 0 P9 1.994 0 26 1.177 117.9 0 34 1.884 116.6 115.8 0 45 1.702 37.0 121.0 86.6 2 109. 0.6222 -0.6183 -0.2628 1.000 0.70 0 P8 1.978 0 49 1.785 68.6 3 65. 0.9202 -0.3848 -0.2220 1.000 2.57 0 CL3 1.576 0 P8 3.106 63.7 0 P9 1.594 124.1 60.5 0 45 1.864 107.1 58.9 39.9 4 58. 0.4849 -0.2391 0.0283 1.000 2.05 0 S4 1.679 0 6 1.536 115.0 0 19 1.376 122.2 116.7 0 36 1.825 154.0 80.1 36.8 5 55. 0.7779 -0.2617 -0.3266 1.000 2.86 0 P5 1.799 0 12 1.356 116.2 0 15 1.354 123.3 120.4 6 54. 0.4486 -0.2179 -0.0298 1.000 2.09 0 S4 2.714 0 4 1.536 34.1 0 8 1.485 137.9 111.3 0 29 1.711 72.0 96.0 150.2 7 54. 0.5652 -0.2006 0.1231 1.000 2.40 0 S4 1.644 0 14 1.348 126.0 0 30 1.290 45.0 155.5 0 50 2.030 34.4 158.7 15.5 0 63 1.237 95.2 77.7 80.6 93.7 8 54. 0.5078 -0.2858 -0.0658 1.000 1.93 0 6 1.485 0 23 1.514 109.7 0 42 1.289 131.8 110.8 9 52. 0.6588 -0.3482 -0.1681 1.000 2.06 0 CL3 1.689 0 17 1.331 123.4 10 52. 0.4719 0.0489 0.0338 1.000 3.42 0 CL1 1.516 0 CL2 1.665 118.5 0 S4 3.291 59.9 58.6 0 37 1.051 47.9 166.1 107.8 0 47 1.284 46.2 141.2 94.2 34.9 0 60 1.372 88.4 77.7 78.9 97.4 127.2 11 51. 0.6604 -0.0943 0.0443 1.000 3.20 0 CL1 3.150 0 CL2 1.539 60.2 0 S4 1.638 64.2 124.5 0 30 1.489 88.3 130.8 43.6 0 39 1.706 44.9 69.3 71.0 62.0 0 50 0.953 57.5 101.1 43.3 32.7 32.5 0 52 1.016 102.6 47.0 154.7 118.9 84.5 111.5 12 48. 0.9318 -0.2535 -0.3375 1.000 3.30 0 P5 2.689 0 5 1.356 36.9 0 21 1.488 157.9 121.1 13 47. 0.3541 -0.0944 0.0759 1.000 2.40 0 CL1 1.539 0 CL2 3.132 60.8 0 S4 1.697 123.4 63.2 14 47. 0.5315 -0.2821 0.1368 1.000 1.91 0 S4 2.669 0 7 1.348 29.9 0 25 1.425 92.6 119.0 0 63 1.624 53.5 48.1 88.1 15 46. 0.6754 -0.2813 -0.3655 1.000 2.53 0 P5 2.783 0 5 1.354 32.7 0 20 1.494 141.9 109.2 0 35 1.954 117.9 101.3 53.2 16 44. 0.6372 -0.4326 -0.2622 1.000 1.64 0 CL3 1.658 0 P8 1.580 119.0 0 P9 3.190 61.3 57.8 0 27 1.021 45.0 143.8 98.2 0 38 1.697 148.6 91.8 149.4 106.6 17 43. 0.5070 -0.3343 -0.1613 1.000 1.74 0 CL3 2.665 0 9 1.331 31.9 0 23 1.516 134.8 115.3 18 42. 0.9134 -0.5222 -0.2831 1.000 1.91 0 CL3 3.210 0 P8 1.658 60.4 0 P9 1.452 60.7 120.5 0 45 1.667 59.7 106.9 44.8 0 49 1.860 112.3 74.1 123.4 167.3 0 53 1.426 88.8 100.0 85.9 43.3 149.4 19 42. 0.4251 -0.3146 0.0478 1.000 1.52 0 S4 2.679 0 4 1.376 32.0 0 25 1.555 89.3 110.5 0 36 1.097 123.9 94.5 141.3 0 51 1.100 162.8 165.1 78.3 72.2 20 39. 0.7620 -0.2941 -0.4161 1.000 2.71 0 15 1.494 0 22 1.103 135.6 0 28 1.869 120.7 96.6 0 35 1.597 78.3 107.0 116.9 0 44 2.020 77.9 125.5 44.8 123.5 21 39. 0.9919 -0.2643 -0.3923 1.000 3.43 0 12 1.488 0 22 1.375 115.6 22 39. 0.8813 -0.2810 -0.4303 1.000 3.08 0 20 1.103 0 21 1.375 116.7 0 33 1.789 136.2 104.7 23 38. 0.4664 -0.2638 -0.1224 1.000 1.96 0 8 1.514 0 17 1.516 113.3 25 30. 0.5208 -0.3456 0.0964 1.000 1.59 0 S4 3.082 0 14 1.425 59.9 0 19 1.555 60.4 112.7 0 51 1.713 98.7 136.8 39.0 26 29. 1.2478 -0.4839 -0.3167 1.000 2.96 0 P9 2.749 0 1 1.177 39.9 0 43 1.775 127.2 167.0 0 46 1.697 63.1 100.7 66.5 25 38 2.014 119.5 95.5 91.5 110.1 27 29. 0.6388 -0.3673 -0.2589 1.000 1.96 0 CL3 1.182 0 P5 2.074 71.8 0 P8 2.478 92.4 139.1 0 16 1.021 97.4 160.3 22.1 28 28. 0.6624 -0.2788 -0.4812 1.000 2.57 0 20 1.869 0 31 1.443 101.0 0 44 1.488 73.0 142.1 0 64 1.131 100.6 52.9 163.9 29 27. 0.3215 -0.1360 -0.0167 1.000 2.17 0 CL1 2.778 0 S4 2.724 62.4 0 P6 2.493 44.5 106.6 0 6 1.711 131.3 71.3 169.8 0 62 1.712 84.8 146.7 41.8 137.2 30 27. 0.6260 -0.1410 0.0944 1.000 2.86 0 CL2 2.753 0 S4 1.170 80.6 0 7 1.290 159.5 83.7 0 11 1.489 25.0 74.9 155.6 0 39 1.656 40.8 84.9 124.8 65.4 0 50 0.858 18.6 66.9 140.9 36.8 32.3 0 63 1.635 147.5 98.4 48.3 123.1 171.4 156.0 31 26. 0.6851 -0.3620 -0.5050 1.000 2.23 0 28 1.443 0 64 1.180 49.9 24 37 1.497 154.4 134.4 28 40 1.612 119.1 71.9 79.2 35 47 1.589 163.0 146.9 27.3 75.9 32 26. 0.8133 -0.5057 -0.3590 1.000 1.78 0 P8 1.949 0 P9 3.294 55.1 0 P10 1.337 72.5 126.9 0 53 1.669 81.3 27.1 149.3 33 26. 0.9903 -0.3020 -0.4892 1.000 3.29 0 22 1.789 28 40 2.009 102.5 33 44 1.967 150.9 87.1 34 26. 1.1845 -0.3195 -0.3184 1.000 3.61 0 P9 3.300 0 1 1.884 32.7 0 54 1.191 124.4 129.9 35 26. 0.7622 -0.3888 -0.3921 1.000 2.24 0 P10 2.270 0 15 1.954 119.6 0 20 1.597 156.9 48.5 36 26. 0.3825 -0.3369 0.0092 1.000 1.33 0 4 1.825 0 19 1.097 48.7 0 51 1.294 102.5 54.0 37 26. 0.3555 0.0657 0.0415 1.000 3.21 0 CL1 1.125 0 CL2 2.698 79.9 0 P6 2.163 67.2 115.4 0 P12 2.069 68.0 124.4 92.7 0 10 1.051 88.2 8.5 117.8 130.6 0 40 1.984 105.4 163.3 55.1 71.7 157.5 0 47 0.735 70.5 89.1 28.6 118.5 90.1 78.1 0 60 1.832 82.2 45.3 147.6 85.2 47.9 150.0 130.9 19 31 1.497 149.8 115.4 82.6 115.0 107.1 52.9 83.3 127.4 38 26. 0.4653 -0.4585 -0.2912 1.000 1.09 0 CL3 3.230 0 P8 2.354 57.4 0 16 1.697 15.5 42.1 18 26 2.014 158.5 143.8 172.4 39 25. 0.5673 -0.0398 0.0935 1.000 3.20 0 CL1 2.285 0 CL2 1.850 82.1 0 S4 1.941 84.4 95.7 0 P12 3.341 34.5 105.4 106.8 0 11 1.706 103.3 51.1 52.9 137.8 0 30 1.656 121.1 103.4 36.9 135.6 52.6 0 50 1.037 106.1 80.1 28.9 134.5 29.6 26.2 0 52 1.901 113.9 34.9 84.9 140.3 32.2 74.9 58.9 0 60 1.564 59.7 67.8 141.5 50.8 118.6 171.1 145.9 96.6 40 25. 0.1448 0.1127 0.0271 1.000 2.91 0 P6 1.925 0 P12 2.376 90.2 0 37 1.984 67.2 55.8 0 47 1.969 47.2 69.7 21.4 19 31 1.612 88.0 96.8 47.8 51.5 20 33 2.009 119.6 145.3 149.1 143.4 101.3 44 64 1.676 125.5 111.5 84.5 93.2 42.0 67.1 41 25. 1.0951 -0.4597 -0.1827 1.000 2.63 0 P9 1.839 0 P13 1.232 79.1 0 58 1.903 136.9 94.4 42 25. 0.5225 -0.3675 -0.0599 1.000 1.56 0 8 1.289 43 24. 1.3111 -0.5791 -0.3487 1.000 2.67 0 26 1.775 0 46 1.905 54.8 44 24. 0.5673 -0.2333 -0.4408 1.000 2.53 0 20 2.020 0 28 1.488 62.2 0 56 1.242 145.4 139.4 21 33 1.967 133.4 72.5 78.8 45 24. 0.9891 -0.4240 -0.2876 1.000 2.59 0 CL3 2.773 0 P8 2.671 61.6 0 P9 1.206 78.8 78.5 0 1 1.702 143.9 145.1 84.8 0 3 1.864 32.9 84.4 57.9 112.0 0 18 1.667 89.0 36.4 58.1 109.1 96.7 0 53 1.162 118.8 62.3 111.7 97.0 146.8 57.2 46 24. 1.1802 -0.5749 -0.2878 1.000 2.33 0 P9 2.494 0 P13 2.551 46.9 0 26 1.697 79.5 106.8 0 43 1.905 135.4 155.1 58.7 47 24. 0.3297 0.0390 0.0192 1.000 3.02 0 CL1 1.120 0 CL2 2.785 75.7 0 P6 1.559 96.2 141.4 0 10 1.284 77.8 22.0 163.2 0 37 0.735 71.3 75.6 138.3 55.0 0 40 1.969 106.6 153.7 64.9 131.8 80.4 19 31 1.589 138.0 107.8 103.2 91.4 69.4 52.6 48 23. 0.9567 -0.6432 -0.2207 1.000 1.40 0 P8 3.347 0 P13 2.240 93.7 0 49 1.533 28.3 120.9 49 23. 0.8296 -0.6268 -0.2621 1.000 1.18 0 P8 2.126 0 P9 2.922 62.4 0 P13 3.300 97.3 37.1 0 2 1.785 60.0 116.2 134.7 0 18 1.860 48.6 24.5 59.7 108.5 0 48 1.533 131.7 72.6 35.6 136.8 93.8 0 59 1.657 80.3 117.5 141.6 77.1 93.4 139.4 50 23. 0.6000 -0.0971 0.0759 1.000 3.01 0 CL1 2.758 0 CL2 1.959 68.4 0 S4 1.149 82.7 127.5 0 7 2.030 114.6 177.0 54.0 0 11 0.953 105.5 50.4 102.0 127.5 0 30 0.858 138.1 153.3 69.7 23.6 110.5 0 39 1.037 52.8 68.5 125.2 113.0 118.0 121.5 0 52 1.628 103.4 35.0 137.4 141.9 35.5 118.3 88.0 51 23. 0.3822 -0.3807 0.0527 1.000 1.09 0 19 1.100 0 25 1.713 62.8 0 36 1.294 53.8 112.2 52 23. 0.7366 -0.0444 0.0451 1.000 3.63 0 CL2 1.125 0 S4 2.593 89.1 0 P11 1.915 76.5 138.1 0 11 1.016 91.7 15.6 153.2 0 39 1.901 70.1 48.2 90.0 63.3 0 50 1.628 88.8 17.4 121.5 33.0 33.0 53 23. 0.9627 -0.4662 -0.3245 1.000 2.33 0 P8 2.367 0 P9 1.961 76.7 0 18 1.426 43.6 47.6 0 32 1.669 54.5 130.1 86.0 0 45 1.162 91.9 34.9 79.5 141.0 54 23. 1.2362 -0.2546 -0.3007 1.000 4.05 0 34 1.191 55 22. 0.6418 0.0827 -0.0648 1.000 4.07 0 P7 1.285 56 22. 0.4284 -0.2176 -0.4309 1.000 2.25 0 44 1.242 57 22. 0.5585 -0.6246 -0.3468 1.000 0.55 0 P10 1.962 58 22. 1.3011 -0.4461 -0.1562 1.000 3.20 0 P13 2.345 0 41 1.903 31.6 59 22. 0.7844 -0.6554 -0.3233 1.000 0.96 0 P8 2.465 0 P10 2.647 46.0 0 49 1.657 58.2 104.1 60 22. 0.5266 0.0570 0.0845 1.000 3.58 0 CL1 2.016 0 CL2 1.918 88.0 0 10 1.372 48.7 58.0 0 37 1.832 33.6 92.0 34.7 0 39 1.564 78.2 63.2 97.1 109.7 61 22. 0.8989 0.0607 -0.0129 1.000 4.59 0 P7 1.876 0 P11 2.233 97.4 62 22. 0.2033 -0.0687 -0.0522 1.000 2.21 0 P6 1.668 0 29 1.712 95.0 63 22. 0.6770 -0.2406 0.1046 1.000 2.49 0 S4 2.145 0 7 1.237 49.7 0 14 1.624 89.0 54.2 0 30 1.635 32.7 51.1 104.6 64 22. 0.7586 -0.2985 -0.5093 1.000 2.73 0 28 1.131 0 31 1.180 77.3 28 40 1.676 138.9 66.1 Atom Code x y z Height Symmetry transformation CL1 1 0.6643 -0.5020 -0.5555 1.52 1.0000-X -0.5000+Y -0.5000-Z P5 2 1.2791 -0.7422 -0.2408 1.74 2.0000-X -0.5000+Y -0.5000-Z P6 3 1.1751 0.0002 -0.0026 4.98 1.0000+X 0.0000+Y 0.0000+Z P6 4 0.8249 -0.4998 -0.4974 1.91 1.0000-X -0.5000+Y -0.5000-Z P6 5 0.6751 -0.5002 0.0026 1.27 0.5000+X -0.5000-Y 0.0000-Z P7 6 1.2824 -0.4810 -0.4546 3.13 2.0000-X -0.5000+Y -0.5000-Z P7 7 0.2176 -0.5190 0.0454 0.00 -0.5000+X -0.5000-Y 0.0000-Z P10 8 1.6595 -0.5156 -0.3649 3.87 1.0000+X 0.0000+Y 0.0000+Z P10 9 0.3405 -0.0156 -0.1351 2.86 1.0000-X 0.5000+Y -0.5000-Z P11 10 -0.1925 0.0650 0.0698 1.80 -1.0000+X 0.0000+Y 0.0000+Z P11 11 0.6925 -0.0650 -0.4302 3.66 1.5000-X 0.0000-Y -0.5000+Z P11 12 1.3075 -0.5650 -0.0698 2.59 0.5000+X -0.5000-Y 0.0000-Z P12 13 0.2716 -0.0618 -0.3890 2.59 0.5000-X 0.0000-Y -0.5000+Z P12 14 0.7716 -0.4382 -0.6110 2.13 1.0000-X -0.5000+Y -0.5000-Z P13 15 0.6109 0.0366 0.1926 3.63 -0.5000+X -0.5000-Y 0.0000-Z 24 16 0.0069 0.0411 0.1882 2.13 0.0000+X 0.0000+Y 0.0000+Z 24 17 0.5069 -0.5411 -0.1882 0.74 0.5000+X -0.5000-Y 0.0000-Z 26 18 0.2478 -0.4839 -0.3167 0.43 -1.0000+X 0.0000+Y 0.0000+Z 31 19 0.3149 0.1380 0.0050 3.48 1.0000-X 0.5000+Y -0.5000-Z 33 20 0.0097 0.1980 -0.0108 3.01 1.0000-X 0.5000+Y -0.5000-Z 33 21 0.4903 -0.1980 -0.5108 2.54 -0.5000+X -0.5000-Y -1.0000-Z 35 22 0.2378 0.1112 -0.1079 3.21 1.0000-X 0.5000+Y -0.5000-Z 36 23 0.8825 -0.1631 -0.0092 3.45 0.5000+X -0.5000-Y 0.0000-Z 37 24 0.6445 -0.4343 -0.5415 1.79 1.0000-X -0.5000+Y -0.5000-Z 38 25 1.4653 -0.4585 -0.2912 3.62 1.0000+X 0.0000+Y 0.0000+Z 39 26 1.0673 -0.4602 -0.0935 2.51 0.5000+X -0.5000-Y 0.0000-Z 40 27 1.1448 0.1127 0.0271 5.44 1.0000+X 0.0000+Y 0.0000+Z 40 28 0.8552 -0.3873 -0.5271 2.55 1.0000-X -0.5000+Y -0.5000-Z 42 29 0.0225 -0.1325 0.0599 1.39 -0.5000+X -0.5000-Y 0.0000-Z 43 30 0.3111 -0.5791 -0.3487 0.14 -1.0000+X 0.0000+Y 0.0000+Z 43 31 0.6889 -0.0791 -0.1513 3.44 2.0000-X 0.5000+Y -0.5000-Z 44 32 0.9327 0.2333 0.0592 5.48 1.5000-X 0.0000-Y 0.5000+Z 44 33 1.0673 -0.2667 -0.5592 3.69 0.5000+X -0.5000-Y -1.0000-Z 46 34 0.8198 -0.0749 -0.2122 3.82 2.0000-X 0.5000+Y -0.5000-Z 47 35 0.6703 -0.4610 -0.5192 1.72 1.0000-X -0.5000+Y -0.5000-Z 48 36 1.0433 -0.1432 -0.2793 4.09 2.0000-X 0.5000+Y -0.5000-Z 51 37 0.8822 -0.1193 -0.0527 3.68 0.5000+X -0.5000-Y 0.0000-Z 56 38 1.0716 0.2176 0.0691 5.75 1.5000-X 0.0000-Y 0.5000+Z 56 39 0.0716 0.2176 0.0691 3.22 0.5000-X 0.0000-Y 0.5000+Z 58 40 0.8011 -0.0539 0.1562 3.69 -0.5000+X -0.5000-Y 0.0000-Z 60 41 1.0266 -0.5570 -0.0845 1.93 0.5000+X -0.5000-Y 0.0000-Z 61 42 -0.1011 0.0607 -0.0129 2.06 -1.0000+X 0.0000+Y 0.0000+Z 62 43 0.7967 -0.5687 -0.4478 1.47 1.0000-X -0.5000+Y -0.5000-Z 64 44 0.2414 0.2015 0.0093 3.60 1.0000-X 0.5000+Y -0.5000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 24 31. 0.0069 0.0411 0.1882 1.000 0.2 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 16:09:23 Total CPU time: 46.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++