+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 17:14:21 on 21 Sep 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 03src0086 in P2(1)/c CELL 0.71073 30.5860 9.6595 18.4491 90.000 94.599 90.000 ZERR 4.00 0.0097 0.0023 0.0052 0.000 0.010 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P UNIT 168 216 72 24 V = 5433.15 At vol = 20.6 F(000) = 2088.0 mu = 0.25 mm-1 Max single Patterson vector = 14.8 cell wt = 3987.41 rho = 1.219 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 h k l F*F Sigma Why Rejected 6.00 0.00 -11.00 4.95 0.99 Observed but should be systematically absent 3.00 0.00 -9.00 5.98 1.00 Observed but should be systematically absent 4.00 0.00 -9.00 3.92 0.98 Observed but should be systematically absent 12864 Reflections read, of which 708 rejected Maximum h, k, l and 2-Theta = 38. 10. 23. 54.03 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) -31 3 7 12.36 3.42 30.18 13 0 8 19.84 1.84 9.53 -25 6 8 18.38 3.66 31.56 26 4 9 7.16 3.47 30.34 24 5 9 12.66 3.47 34.58 -8 1 10 52.04 1.98 54.51 -12 1 13 12.68 0.96 10.18 -12 2 13 17.33 1.77 10.56 6217 Unique reflections, of which 2468 observed R(int) = 0.1179 R(sigma) = 0.2156 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) 25. 87. 177. 173. 206. 210. 153. 189. 277. 331. 263. 230. 130. N(measured) 26. 89. 203. 202. 261. 302. 217. 281. 405. 560. 690. 1084. 1583. N(theory) 43. 89. 234. 340. 459. 526. 374. 528. 693. 987. 1425. 2114. 3280. 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 = 20454 / 31085 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1063 901 745 595 472 391 299 222 171 126 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.014 0.888 0.714 0.741 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 03src0086 in P2(1)/c ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 18 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 310 mtpr 40 mnqr 10 TREF np 256. nE 560 kapscal 0.900 ntan 2 wn -0.515 FMAP code 8 PLAN npeaks -100 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 310 Reflections and 2910. unique TPR for phase annealing 560 Phases refined using 13745. unique TPR 738 Reflections and 21079. unique TPR for R(alpha) 0.1 seconds CPU time 1123 Unique negative quartets found, 1123 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 6463 / 32241 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -24 0 4 2.841 0.44 26 0 0 2.972 0.31 22 0 0 2.970 0.56 -20 0 4 3.219 0.49 12 2 0 2.584 0.46 -20 0 10 2.444 0.80 10 2 14 2.724 0.48 -16 0 10 2.485 0.50 -14 2 12 2.377 0.52 8 2 6 2.517 0.46 14 2 0 2.107 0.52 0 0 6 1.961 0.34 22 0 6 2.154 0.56 -8 2 10 2.039 0.47 16 0 2 1.898 0.42 14 0 4 1.736 0.45 18 0 8 2.111 0.61 4 2 8 2.174 0.50 -10 2 4 1.858 0.85 -14 0 12 1.731 0.45 8 2 0 1.687 0.47 16 0 12 1.836 0.60 26 2 4 2.141 0.47 16 0 10 1.789 0.59 10 4 14 2.189 0.49 -10 0 8 1.816 0.48 -12 4 10 2.053 4 0 6 1.531 0.52 -16 0 8 1.733 0.49 -18 0 6 2.207 0.44 10 2 0 1.871 0.57 22 0 4 1.850 0.43 10 2 12 2.242 0.48 28 2 2 1.644 0.48 12 2 12 2.043 0.49 -22 0 6 1.904 0.70 2 2 2 1.555 24 4 2 1.842 0.50 18 0 6 1.563 0.38 12 0 6 1.928 0.48 -24 0 10 1.898 0.24 24 0 0 1.640 0.59 24 0 4 1.651 0.49 -18 0 14 1.733 0.48 -20 4 8 2.334 0.61 0 2 8 1.798 0.48 -6 4 12 1.694 0.49 20 0 12 1.606 0.48 -12 0 8 1.601 0.50 18 4 4 1.690 0.49 -14 2 10 1.579 0.48 -8 0 8 1.547 0.46 -22 4 2 1.718 0.49 14 4 8 1.810 0.58 6 2 10 1.723 0.48 6 2 12 1.595 0.54 -24 4 6 2.037 0.82 -20 4 6 1.795 0.50 28 2 4 1.536 0.49 -14 4 10 1.704 0.51 -14 0 14 1.583 0.48 10 2 16 1.878 0.50 2 0 4 1.380 0.52 2 0 6 1.449 0.53 0 2 2 1.464 24 2 2 1.519 0.48 2 2 4 1.371 0.48 6 2 14 1.389 0.50 2 2 8 1.455 0.55 4 2 2 1.421 4 0 14 1.431 0.48 -22 0 4 1.462 0.54 20 0 2 1.223 0.48 10 0 8 1.334 0.46 -14 0 2 1.411 0.59 8 2 12 1.295 0.50 -8 2 14 1.820 12 0 12 1.415 0.50 -26 2 2 1.552 0.48 24 2 0 1.614 0.48 -6 0 8 1.280 0.43 22 2 4 1.312 0.50 10 0 14 1.340 0.53 12 2 2 1.566 0.59 20 0 6 1.308 0.45 18 2 6 1.441 0.48 -26 4 2 1.460 0.60 -12 6 6 1.844 0.49 12 4 12 1.441 0.48 -24 4 8 1.753 0.49 Expected value of Sigma-1 = 0.310 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -5 1 2 3.678 random phase -6 1 1 3.919 random phase 7 1 1 3.351 random phase 0 1 2 2.337 random phase 6 1 2 3.407 random phase -5 1 1 3.118 random phase -3 2 1 2.934 random phase 2 1 2 1.887 random phase -7 1 1 2.354 random phase -6 1 2 2.345 random phase 3 1 4 1.842 random phase 1 1 4 1.656 random phase -10 2 4 1.858 0 sigma-1 = 0.854 5 1 0 1.700 random phase 5 1 4 1.567 random phase -3 1 4 1.606 random phase 3 2 0 1.735 random phase -10 1 5 1.530 random phase -12 1 8 1.589 random phase -24 4 6 2.037 0 sigma-1 = 0.821 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 137 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6842 / 161001 0.0 seconds CPU time STRUCTURE SOLUTION for 03src0086 in P2(1)/c Phase annealing cycle: 1 Beta = 0.13280 Ralpha 0.289 0.624 0.413 0.391 0.466 0.399 0.707 0.285 0.357 0.739 0.176 0.607 0.410 0.617 0.421 0.379 0.522 0.250 0.628 0.472 Nqual 0.402 0.020-0.194 0.360-0.378-0.190-0.200 0.263-0.123-0.042-0.040 0.314-0.375-0.096 0.464 0.172 0.100 0.237-0.084-0.630 Mabs 0.742 0.586 0.655 0.685 0.633 0.665 0.558 0.771 0.681 0.549 0.892 0.585 0.664 0.590 0.653 0.685 0.612 0.811 0.574 0.645 Phase annealing cycle: 2 Beta = 0.14756 Ralpha 0.236 0.544 0.335 0.300 0.314 0.332 0.495 0.210 0.273 0.590 0.157 0.548 0.293 0.469 0.390 0.256 0.417 0.220 0.526 0.295 Nqual -0.017-0.033-0.033 0.315-0.221-0.192-0.048 0.555 0.128-0.191-0.202 0.226-0.315-0.055 0.162 0.147 0.160 0.192-0.239-0.442 Mabs 0.803 0.614 0.703 0.768 0.713 0.701 0.627 0.858 0.744 0.590 0.976 0.605 0.750 0.642 0.672 0.776 0.659 0.856 0.604 0.749 Phase annealing cycle: 3 Beta = 0.16396 Ralpha 0.209 0.499 0.302 0.255 0.285 0.351 0.444 0.193 0.270 0.565 0.151 0.456 0.227 0.404 0.367 0.231 0.407 0.197 0.586 0.259 Nqual -0.132-0.031-0.009 0.492-0.250-0.178-0.356 0.651 0.036-0.317-0.172 0.255-0.162-0.159 0.021 0.087 0.167 0.441-0.249-0.468 Mabs 0.843 0.627 0.733 0.807 0.746 0.697 0.652 0.877 0.747 0.597 0.988 0.643 0.832 0.674 0.685 0.835 0.668 0.888 0.588 0.781 Phase annealing cycle: 4 Beta = 0.18217 Ralpha 0.199 0.452 0.272 0.233 0.268 0.323 0.416 0.190 0.263 0.549 0.148 0.368 0.159 0.373 0.355 0.177 0.403 0.200 0.465 0.235 Nqual -0.202 0.056-0.177 0.473-0.282-0.219-0.438 0.570-0.190-0.187-0.118 0.331 0.332-0.269 0.185 0.079 0.316 0.350-0.198-0.482 Mabs 0.861 0.645 0.746 0.831 0.770 0.713 0.663 0.881 0.758 0.602 0.994 0.704 0.989 0.696 0.696 0.916 0.675 0.898 0.627 0.817 Phase annealing cycle: 5 Beta = 0.20241 Ralpha 0.181 0.404 0.248 0.230 0.252 0.329 0.421 0.202 0.263 0.500 0.145 0.275 0.159 0.358 0.370 0.162 0.379 0.185 0.479 0.220 Nqual 0.036 0.145-0.297 0.511-0.132-0.223-0.216 0.662-0.291-0.108-0.237 0.505 0.290-0.166 0.154 0.106 0.591 0.289-0.192-0.523 Mabs 0.887 0.666 0.768 0.833 0.790 0.709 0.664 0.878 0.759 0.622 0.997 0.779 1.015 0.704 0.693 0.931 0.692 0.916 0.625 0.832 Phase annealing cycle: 6 Beta = 0.22490 Ralpha 0.174 0.400 0.248 0.216 0.240 0.322 0.406 0.192 0.257 0.497 0.148 0.224 0.153 0.374 0.351 0.147 0.342 0.175 0.482 0.190 Nqual 0.013 0.189-0.150 0.500-0.249-0.295-0.427 0.630-0.169-0.195-0.245 0.485 0.246-0.170 0.160 0.106 0.409 0.328-0.197-0.492 Mabs 0.896 0.664 0.772 0.845 0.807 0.714 0.675 0.880 0.762 0.621 0.990 0.858 1.030 0.701 0.702 0.954 0.730 0.931 0.625 0.869 Phase annealing cycle: 7 Beta = 0.24989 Ralpha 0.166 0.388 0.240 0.221 0.223 0.324 0.393 0.190 0.262 0.445 0.149 0.177 0.159 0.376 0.322 0.146 0.286 0.163 0.445 0.155 Nqual 0.027 0.123-0.154 0.637-0.189-0.363-0.294 0.584-0.146-0.203-0.201 0.527 0.260-0.335 0.075 0.122 0.472 0.141-0.250-0.433 Mabs 0.905 0.672 0.777 0.844 0.813 0.717 0.685 0.889 0.752 0.641 0.994 0.943 1.028 0.698 0.709 0.960 0.767 0.934 0.641 0.913 Phase annealing cycle: 8 Beta = 0.27766 Ralpha 0.168 0.393 0.232 0.229 0.217 0.316 0.336 0.199 0.248 0.446 0.150 0.164 0.165 0.380 0.334 0.147 0.264 0.165 0.440 0.154 Nqual 0.099 0.121-0.152 0.610-0.165-0.302-0.223 0.678-0.211-0.319-0.197 0.466 0.291-0.457 0.062 0.132 0.438 0.098-0.227-0.174 Mabs 0.905 0.670 0.788 0.838 0.817 0.722 0.712 0.888 0.764 0.642 0.994 0.991 1.021 0.696 0.707 0.960 0.790 0.930 0.642 0.922 Phase annealing cycle: 9 Beta = 0.30851 Ralpha 0.171 0.391 0.238 0.230 0.213 0.312 0.308 0.187 0.249 0.425 0.147 0.155 0.163 0.365 0.322 0.146 0.232 0.167 0.422 0.153 Nqual 0.072 0.105-0.045 0.652-0.159-0.326-0.234 0.652-0.218-0.331-0.192 0.492 0.282-0.372 0.168 0.072 0.278 0.071-0.255-0.144 Mabs 0.903 0.670 0.786 0.841 0.828 0.723 0.732 0.901 0.767 0.653 0.997 1.016 1.027 0.707 0.712 0.960 0.807 0.934 0.650 0.942 Phase annealing cycle: 10 Beta = 0.34279 Ralpha 0.168 0.373 0.247 0.232 0.216 0.323 0.285 0.188 0.258 0.397 0.148 0.155 0.166 0.364 0.326 0.145 0.224 0.160 0.426 0.166 Nqual 0.073 0.238-0.105 0.707-0.390-0.266-0.068 0.631-0.252-0.266 0.129 0.396 0.276-0.350 0.082 0.047 0.356 0.073-0.289-0.484 Mabs 0.906 0.678 0.781 0.840 0.834 0.721 0.744 0.906 0.758 0.674 0.995 1.020 1.022 0.708 0.710 0.963 0.813 0.936 0.651 0.933 Phase refinement cycle: 1 Ralpha 0.842 2.077 1.261 1.012 1.093 1.778 1.452 0.811 1.762 1.083 0.566 0.516 0.493 1.698 1.960 0.646 1.125 0.727 2.619 0.759 Nqual 0.181 0.284 0.000 0.631-0.273-0.080 0.097 0.741-0.157-0.125 0.126 0.451 0.364-0.321 0.342 0.393 0.559 0.110-0.146-0.238 Mabs 0.532 0.392 0.467 0.502 0.487 0.412 0.444 0.542 0.414 0.493 0.606 0.625 0.633 0.419 0.399 0.581 0.485 0.559 0.363 0.551 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.221 0.299 -0.393 0.884 0.884 ++--+ --+-+ -++-- ----+ +++-+ -+-++ -++-- -++-+ +---+ +---+ +-+++ -++-- +++++ 810089. 0.462 0.397 0.057 0.662 1.294 -+-+- -++++ ---+- -+-+- +-+-- +++++ +++++ ++++- ++++- -++++ ---++ -++++ -+-+- 1953293. 0.253 0.271 0.163 0.827 0.871 +-+-- +-+++ -+--- +-+-- ++-++ +---- --+-- ++--+ -++-- ---++ -+--- --+-+ +++++ 1377857. 0.266 0.745 -0.331 0.872 1.853 +--+- +++++ -++-- --+-- +-+-- --++- ++--+ -+++- +-+-- -++-- +-+++ ---+- +--++ 597829. 0.272 -0.132 0.147 0.807 0.419 ----- +-+++ +---- +---- ----+ ++--+ +++-- +-+-+ ++-+- ----+ +++-- ++++- +-++- 891993. 0.406 0.138 0.126 0.688 0.832 +-+-- +---+ +---+ -+++- +++++ -++++ -++-+ ++--+ ++--- ++-++ +---+ --+-- ++-++ 265661. 0.296 0.487 0.151 0.789 1.301 -++-- ---++ ---++ +-++- ----+ -++-- -++-+ ----+ -++++ ++--- +-+-+ +++-+ +--+- 1328305. 0.225 0.829 0.024 0.943 2.032 ++++- +++-- -+--- -+--+ -++-- --+++ +-+-- +-+-+ +-+++ -+++- +++-- -++-+ +-+-+ 350069. 0.452 -0.156 -0.068 0.647 0.580 --++- +++-+ +---+ +---+ ---+- -++++ +--++ ---++ ++-++ ----- -+--- --+++ +++-- 1750345. 0.195 0.394 0.279 1.107 1.021 --+++ ++-++ ---++ -+-+- ----- ++--- +-++- +-+++ -++++ +-+++ +-+-- --++- -+++- 363117. 0.198 0.300 0.180 1.031 0.862 ----+ +-+++ -+-+- ---+- +---+ ++--+ -++-- ++--+ ++-+- -+--- +-+-+ ++++- +-+++ 1815585. 0.205 0.677 0.198 1.076 1.627 --+++ --+-+ ----+ -+-++ -+-++ +-+++ +--++ --+++ +++-- -+--+ -+++- +++++ +-+-- 689317. 0.197 0.601 0.152 1.084 1.442 --+++ --+-+ ----+ --+++ -+-++ +-+++ +--++ --+++ +++-- -+--+ -+++- +++++ +-+-- 1349433. 0.346 -0.362 0.064 0.719 0.369 --++- --++- --++- +-++- -+-++ --+-+ +-+-- -+--- +-+++ ---+- ----+ +-+-+ --++- 455709. 0.449 0.488 0.068 0.659 1.456 +++-- -++-+ -++-+ --+++ -+++- -++-+ ----- +-+-+ -+--+ +++-- --+-+ ---++ -+-+- 181393. 0.198 0.673 0.146 0.988 1.610 --++- -++-+ ----- ++--+ +--+- -++++ ---++ -+-+- -++-+ +++-+ +--+- ++--- --+-+ 906965. 0.276 0.778 -0.084 0.834 1.949 +-+-+ -++++ -++-+ +-+++ --+-+ ++-+- +++-- +++-- +---+ -++-+ -+--- --+-- ++--+ 340521. 0.216 0.256 -0.365 0.944 0.811 ++--+ -+++- ++--+ +--+- -++-- +---+ -+-++ -+++- +---+ +--+- --+++ +-+-+ +-+-+ 1702605. 0.550 0.142 -0.146 0.609 0.982 -+-++ +-+-+ ++-++ --+-+ ++-++ +--+- -+++- -++-- ----+ -++-+ +-+-+ ++-+- ----- 124417. 0.216 -0.117 -0.074 0.904 0.374 ++--- ---+- ++-+- +--+- -++++ -+--+ ++-++ ----- +---- +--+- +--++ ++--- --++- 622085. 0.274 0.662 0.359 0.817 1.659 -+-+- ++-++ -+--- -+++- ++-+- -+++- +--++ +++++ --+-- ++--- -++++ -+-+- +---+ 1013273. 0.424 0.316 -0.074 0.685 1.115 +--++ +++-+ -+-+- --+-+ --+-- ++++- --+++ +---- +---+ +--+- -+--+ +++++ +-++- 872061. 0.291 0.712 0.031 0.810 1.798 +-+-+ -+++- -++-+ +-+++ --+-- ---+- +++-- ++--+ +---- --+-- -+++- -+--+ ++--- 166001. 0.263 0.054 0.094 0.790 0.587 +-+-+ +---- -++++ ++--- -++++ ++--+ ++--+ +---- ++--+ ++-+- +-+-- ++--- ++-+- 830005. 0.242 0.103 0.142 0.820 0.624 ++--+ +---+ +-+++ +++++ --+++ ++++- -+++- -++++ ---++ -++-- +++-- ++-+- -++++ 2052873. 0.180 0.048 0.236 1.020 0.497 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- -+--+ ++-+- --+++ 1875757. 0.525 -0.097 -0.064 0.615 0.699 -++-- -+--- -++++ -+-++ --+-- -++-+ ----- +---+ ++-++ +---+ --+++ +--++ +--+- 990177. 0.325 -0.154 0.266 0.752 0.455 -+-+- +---+ -+--- +-+++ ++-++ ---+- +--+- -+-++ -+--- ----+ ----- ++++- +---- 756581. 0.276 0.434 -0.136 0.798 1.177 +++-+ +++-+ +-++- +++-+ +-+-- +++-+ ++--- ----- +++-- +--++ ++++- -+++- ---++ 1685753. 0.193 0.377 0.165 1.044 0.988 ----+ +-+++ -+-+- ---+- +---- ++--+ -++-- +++-+ ++-+- -+--- +-+-+ ++++- +-+++ 40157. 0.266 0.057 -0.088 0.817 0.594 ----- +++++ +---- +---- ----- ++--+ ++++- +-+-- ++-++ -+--- +++-+ --+++ +-++- 200785. 0.276 0.517 -0.087 0.830 1.341 -+-++ ++-+- ++-++ +++-- -+--- ++--+ --+++ -+++- -++-+ -+-++ +--+- --++- ++--- 1013441. 0.554 0.185 -0.212 0.612 1.044 -+--- -++++ -+-+- -+-+- ----- ++--+ +-++- -++++ -+++- +++++ +---- --++- ++++- 1995085. 0.256 0.648 0.163 0.879 1.608 ++-++ +++++ +++++ ++++- +-++- +-++- +-+++ -++-- ++--+ ++-++ -+-+- -+-+- +--++ 469885. 0.172 0.485 0.344 1.125 1.173 --+++ ++--- -+++- ---++ -+--- ++-+- +---+ ++--- -+++- -+--+ ++-++ +--+- --+++ 70301. 0.448 0.210 0.156 0.661 0.973 ----- +-+-- ++-+- -++-+ -+-++ +--++ +-++- +---- +-+-- +-+++ -++++ ++--- --+-- 1065297. 0.229 0.482 -0.027 0.886 1.222 +++++ +-+++ +++++ ---+- +--++ -++-+ +--++ ++-+- +-+++ -+--- ---++ ----- +++-+ 303605. 0.192 0.538 0.036 1.065 1.301 ++--+ +---- +--++ ---++ -++++ -+++- -+++- ++++- ---+- ++--- +-+-+ --+-- -++-+ 1904881. 0.244 0.864 0.330 0.912 2.145 +-+-- ++--+ +-+-+ ---++ -+--- +++++ --+-+ -+--+ --+-+ ----- +++++ -+--+ ++-+- 399017. 0.133 -0.607 0.173 1.293 0.133 --++- ++-++ +++-- +---- ++-+- -+--- --++- +-+-+ -++++ ++-+- ++++- --++- -+++- 984441. 0.183 0.431 0.281 1.118 1.077 --+++ --++- -++-- -+-+- ---++ +-+-+ +-+-- -+--- -++-+ +-+++ ----+ -+-++ +++-+ 1035749. 0.224 0.495 -0.299 0.945 1.245 ++--+ -+++- ++--+ +--+- -++-- +---+ -+-++ -+++- +---+ +--+- --+++ +-+-+ +-+-+ 93977. 0.237 0.801 -0.068 0.890 1.968 -+-+- ++--- --+-+ +--+- +---- +---+ +++-+ +-+-+ +-+-+ +++-- ++-+- --+-- ++--- 1484681. 0.304 -0.369 0.173 0.744 0.325 +-+-- ++-++ --+++ ++-+- ---+- +-+++ --+-+ --+-+ +---- ---++ ++-+- +++-- +--++ 1219837. 0.325 0.487 0.138 0.750 1.328 -++-+ +-+-+ ---++ -+-++ ----+ +---- -++-- --+-- +---+ ----- ++++- ++++- -+-++ 1921125. 0.183 0.492 0.463 1.084 1.198 ++--+ +--++ +-++- -+-+- --+++ -++-- -+--+ +---+ ---++ +-++- +--+- ++--- --+-- 60721. 0.181 0.046 0.111 1.007 0.496 --++- --++- +--++ +---- ++--+ --+-+ --+-- -+-+- -++-+ ++-+- -+-++ -+-++ +++-+ 851005. 0.187 -0.174 0.234 0.996 0.303 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- +---+ ++-+- --+++ 719357. 0.314 -0.062 -0.038 0.751 0.520 +++-+ -+--- ++--+ +++++ +-++- +++-+ --++- +++-- +-+-- +---- -+++- -+-++ +---- 1447645. 0.223 0.314 -0.018 0.889 0.910 --++- -++-+ +-++- ++--+ ----- -++++ ----+ -+--- -++++ +++++ +--+- +--+- --+-+ 982577. 0.400 0.244 -0.093 0.693 0.976 -+-+- +---- -+--+ -+-++ +-+++ ++--+ ++--- --+-+ +++-+ +-++- ++--- +-+++ ++--- 1125493. 0.231 0.780 0.102 0.917 1.908 -+-++ +++-- -++-- +-+++ --+-- ---+- +++-- +---+ ----+ -++-- -+-+- --+-+ ++--- 1612985. 0.166 0.103 -0.141 1.112 0.547 ++--- +---- --+-- ++--+ +-+-+ ++++- ++++- +++-- ---+- +-+-+ +++++ --+-- -++-+ 1187309. 0.167 0.150 -0.141 1.119 0.610 ++--- +---- --+-- ++--+ +-+-+ ++++- ++++- +++-- ---+- +-+-+ +++++ --+-- -++-+ 82133. 0.530 0.467 0.213 0.615 1.493 -++-- +++-+ ----- +-+++ ---+- -+--+ -+-+- ++--- +++-- +++-+ --+-- -++-+ +---- 322597. 0.197 0.295 0.173 1.033 0.853 ----+ +-+++ -+-+- ---+- +---+ ++--+ -++-- ++--+ ++-+- -+--- +-+-+ ++-+- +-+++ 1387197. 0.215 0.639 0.041 0.927 1.547 +++-- ++-++ +++-- ++++- +++-- +++-+ ----+ +-+-- +-+-- +++-- -+-++ --++- -++-+ 296533. 0.200 0.041 -0.044 0.957 0.509 --++- --++- +--++ +---- ++--+ --+-+ --+-- -+-+- +++-+ ++-+- -+-+- -+-++ +++-+ 286329. 0.176 0.412 0.225 1.114 1.036 --+++ --++- --+-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 1968253. 0.246 0.420 -0.340 0.853 1.121 +--++ ---++ -+--+ ++--- -++++ ++-++ -+++- +-+-- ++--- +-++- ---+- --+-- +--++ 1391373. 0.520 -0.187 0.003 0.615 0.627 -+--- ++-++ ----+ --+-- ----- ++++- +---+ +-+++ ---+- +---- +-+-+ -+++- +-+++ 289529. 0.316 0.280 0.255 0.770 0.948 -+-+- +---+ -+--- +++++ ++-++ --++- +--+- +++++ -+--- ----+ -+-+- +-+++ +---- 478737. 0.268 0.677 0.154 0.825 1.689 +++-+ +-++- +--++ ++++- +++++ +---+ ---++ ++-++ +-+-- +++-- -+++- -+++- --++- 1668805. 0.350 0.285 -0.185 0.709 0.990 ---++ ---++ ----+ +-+-- -+--+ -+-++ -+-+- +-+-- +---+ +++++ --+-+ -+--+ +---+ 695237. 0.227 0.879 0.184 0.907 2.170 +-++- ++-++ +++-- ++++- ++-+- ++-+- --++- +-+++ ++--+ ++--- -++++ ---+- ----- 1720081. 0.232 0.805 -0.048 0.915 1.974 -++-- +-+-+ ----+ --+++ -+-++ ++-+- -+--- --+-- +++-+ ++++- -+--- ----+ -+--- 1132077. 0.237 0.316 -0.076 0.860 0.927 ----- -+--+ +-+++ -+--+ ----+ ++++- ++--+ -+-++ ++--- -++-+ ++--+ -+-+- -++++ 772409. 0.267 0.046 -0.026 0.784 0.582 -+-+- ++--- -++-+ ---++ +--+- ++--+ +-+-+ --+-+ -+--+ +-++- ++--- --+++ ++--- 111345. 0.239 -0.109 -0.328 0.899 0.404 ++--+ -++-+ +++-- +--++ --+-- +--++ -++-- ----- +---- +++-- ----- -+--+ ++++- 252549. 0.262 -0.305 0.036 0.794 0.306 +-+-+ +--+- -++++ ++--- -++-+ +-+++ +-++- +---- ++--+ ++--- --+-- +---- ++-++ 1100621. 0.310 0.440 0.242 0.765 1.222 -+-+- +---+ -+--- -+-++ ++--+ +++-- +--+- +++++ -++-- ----+ -+-+- +-+++ +---- 1942353. 0.178 -0.357 0.408 0.980 0.203 --++- +--++ +++-- +---- ++-++ ----- --++- ++--+ -+++- ++-+- -+-+- -+-++ +++++ 807901. 0.244 0.142 0.356 0.831 0.676 +-+-+ ++-+- --+-- -++-- +--+- +++-- +-++- --+-- -++++ --++- +--++ -+--- -+--- 137105. 0.269 0.089 -0.202 0.810 0.634 ++--+ --+-+ -+--- ---++ ++--+ ++-++ -++-- -++-+ +---+ ----+ +-+++ -++-- -++++ 522161. 0.231 0.155 0.294 0.877 0.680 ++--+ +---+ +-++- -++++ --+-+ --++- ----+ -++-+ -++++ -++-- ++-+- ++-++ --+-- 2060581. 0.191 -0.350 0.073 0.923 0.218 ++-++ +++-- ++--- +++++ --+-- +-++- +++-- +--++ ----+ -++-- -+-++ --+++ +++-- 1938781. 0.375 -0.038 0.152 0.686 0.602 -++++ +-+-- ++-+- -++-+ -++-+ +-+-+ --+-- +-+-+ -+--+ --+-- +++-- -+--- ++--+ 1175145. 0.202 0.580 0.128 1.072 1.400 --+++ --+-+ ----+ --+++ -+-++ +-+++ +--++ --+++ +++-- -+--+ -+++- +++++ +-+-- 1330473. 0.185 0.594 0.496 1.178 1.415 --+++ ++--- -+++- ---++ -+--- ++-+- +---+ ++--- -+++- ++--+ ++-++ ++-+- --+++ 1335213. 0.180 0.048 0.236 1.020 0.497 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- -+--+ ++-+- --+++ 1981097. 0.346 0.278 0.054 0.723 0.974 +---- -++-- ++--- +++++ ---+- ++--+ -++++ +---- --+-- ++--+ +-+-- --+-+ ----+ 360469. 0.440 0.165 0.306 0.657 0.902 +--+- ++++- +-+-+ ++-+- +++-- +-+-- -+--- -++-+ --+-- ----- +-+-+ +++-+ -+-+- 173189. 0.288 0.487 0.116 0.797 1.292 -+-+- +---+ -+--- -+-++ ++-++ --+-- +--+- +++++ +++-- +---+ -+--- +-+++ +---- 1225129. 0.289 0.350 0.084 0.788 1.037 +-+-- ---+- +--++ ++++- ++-++ ++-+- ----+ ++-+- +-+-- -++-- +-+-- ++++- ++-+- 1228397. 0.169 -0.104 0.151 1.016 0.338 ++--- +--+- ----+ -+--- +-+-+ -++-- -+--+ +--+- ---++ +++++ ++--- ++--- --++- 1282997. 0.195 0.377 0.165 1.042 0.991 ----+ +-+++ -+-+- ---+- +---- ++--+ -++-- +++-+ ++-+- -+--- +-+-+ ++++- +-+++ 1802345. 0.190 0.675 0.250 1.074 1.607 ----- +-+++ +-+-+ ++--- -+-+- ----+ +++-- ++-+- ++-+- --++- ++-++ ++-++ +-+++ 1796609. 0.271 -0.197 0.065 0.780 0.372 --+-- -++-- +++-- ---++ -++-- ++--- ---++ +--+- -++-- -++-- +++-+ --+-- ---++ 1415309. 0.314 0.516 0.104 0.756 1.377 -+-+- +---+ -+--- -+-++ +++-+ ++--- +--+- -++++ -++-- +---+ -+-+- --+++ +---- 897861. 0.176 0.042 -0.081 1.094 0.486 ++--+ ++-++ +-++- -+--- +-++- --+-- -+--+ +++-- ---+- +++++ -++-- +-+-+ +-+-+ 2029093. 0.229 0.799 -0.068 0.877 1.957 -++-- -+--- -+++- +-+++ -+--- -++++ -+-+- +++++ -+++- +++++ +--++ ----+ ++-+- 180861. 0.215 0.801 0.316 0.965 1.947 --+++ ++-+- -++++ +-++- -+++- ----- ++--+ --+-- ---+- +--++ ++-++ ++--+ --++- 761061. 0.180 0.442 0.156 1.120 1.096 --+++ --++- -++-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 727701. 0.270 0.481 0.199 0.841 1.262 ----+ -+--+ -+--- -+-++ +--+- -++++ ----+ -+-+- -++-+ ++++- +--+- ++-+- --+-+ 623117. 0.176 0.412 0.225 1.114 1.036 --+++ --++- --+-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 1663073. 0.188 0.635 0.517 1.096 1.510 --+++ +--+- -++-- -+-+- ---++ +---- +-+-- ++--- -+++- +-+++ ----+ -+-++ +++-+ 743493. 0.178 0.475 0.143 1.068 1.157 ++--- +--++ ----+ +---- +++-+ +++-- ++--+ +--++ ---++ -+-++ ----- ++--- --+-- 1801341. 0.491 -0.102 -0.091 0.638 0.661 +--++ +-+-- -+++- ----+ -+-++ -++-- --+-- -+++- +---- +++-- ---++ -++++ -+-+- 480629. 0.203 0.694 0.438 1.106 1.665 ++--+ +--++ +-++- +--+- -++++ -++-- -+--+ +---+ ---++ +-++- +--+- ++--- --+-- 390421. 0.192 0.665 0.250 1.072 1.585 ----- +-+++ +-+-+ ++--- -+-+- ----+ +++-- ++-+- ++-+- --++- ++-++ ++-++ +-+++ 303457. 0.194 0.387 -0.373 0.963 1.007 ++--+ --++- -+--+ -+--- +-+-+ -+--+ -+-++ ---+- +---- +++++ ++--+ ++--- --++- 2069301. 0.197 0.604 0.152 1.083 1.448 --+++ --+-+ ----+ --+++ -+-++ +-+++ +--++ --+++ +++-- -+--+ -+++- +++++ +-+-- 1796629. 0.245 0.606 -0.259 0.887 1.502 ++-+- -++-- --+++ --+-+ +++++ -+-++ +++-+ ----+ ++--+ --+-+ --+++ --+++ --+-- 1013449. 0.251 -0.014 0.458 0.819 0.502 --+-+ +-+++ ----- +-++- -+-++ ----- --+-- ++--- -++-- ---++ -+-+- --+-+ +++++ 367553. 0.190 -0.343 0.117 0.924 0.219 ++-++ +++-- ++--- +++++ --+-- +-++- +++-- +---+ ----+ -++-- -+-++ --+++ +++-- 1400877. 0.258 0.758 -0.170 0.876 1.877 +--+- +++++ -++-- -++-- +-+-- --++- ++--+ -+++- --+-- -++-- +-+++ ---++ +--++ 1460981. 0.183 0.599 0.278 1.201 1.424 --+++ ++-++ ---++ -+-+- ----- -+--- +-++- +-++- -++++ +-+++ +-+-- --++- -+++- 1233589. 0.176 0.412 0.225 1.114 1.036 --+++ --++- --+-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 170401. 0.240 0.233 0.413 0.843 0.799 ++--- +--++ +-+-- +++++ +---+ --+++ ----+ +-+-+ --+++ --+-- ---+- ++-++ --+-- 1643025. 0.176 0.412 0.225 1.114 1.036 --+++ --++- --+-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 1837765. 0.133 -0.607 0.173 1.293 0.133 --++- ++-++ +++-- +---- ++-+- -+--- --++- +-+-+ -++++ ++-+- ++++- --++- -+++- 661937. 0.133 -0.607 0.173 1.293 0.133* --++- ++-++ +++-- +---- ++-+- -+--- --++- +-+-+ -++++ ++-+- ++++- --++- -+++- 827117. 0.192 0.419 0.013 1.064 1.065 ++--+ +---- +--++ ---++ -++++ -+++- -+++- ++++- ---+- ++--- +++-+ --+-- -++-+ 323073. 0.183 0.030 0.236 1.020 0.480 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- -+--+ ++-+- --+++ 1417797. 0.179 0.142 -0.051 1.093 0.611 ++--+ ++-++ +-++- -+--- +-++- --+-- -+--+ +++-+ ---+- +++++ -++-- +-+-+ +-+-+ 219517. 0.190 -0.343 0.117 0.924 0.219 ++-++ +++-- ++--- +++++ --+-- +-++- +++-- +---+ ----+ -++-- -+-++ --+++ +++-- 1231117. 0.195 -0.013 0.236 1.000 0.447 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- -+--+ ++-+- --+++ 629177. 0.199 0.689 -0.020 1.063 1.648 --+++ --+-+ ----+ ---++ -+-++ +-+++ +--++ --+++ +++-- ++--+ -+++- +-+++ +-+-- 2072985. 0.248 0.005 0.066 0.821 0.518 ++-+- +---+ --+-- --+-+ +++-+ -+++- -+++- +++-- ----- ----+ +-++- -+-+- +++++ 538237. 0.183 0.447 0.463 1.084 1.109 ++--+ +--++ +-++- -+-+- --+++ -++-- -+--+ +---+ ---++ +-++- +--+- ++--- --+-- 1874849. 0.207 0.373 0.191 1.002 0.996 ++--- +++-- --+-- ++--+ --+-- +-++- +++-- +---- ---++ +++-- -+--- -+--+ +++-- 1420717. 0.196 0.739 0.121 1.072 1.769 ----+ +++-- --+++ -+-++ ++--- ++-++ -+-++ +--++ ++-+- --+++ ---++ ---+- ++++- 149317. 0.391 -0.300 0.231 0.690 0.437 -++-- +-+-+ ----+ --+++ --+++ ----- ----- ----- -+--- ++++- +---- -+++- -+--+ 883245. 0.189 -0.124 0.234 0.999 0.342 --++- ++--- ++--+ ++--+ +--+- -+-+- ----+ ++-++ -+++- +-+-- +---+ ++-+- --+++ 1746025. 0.182 0.460 0.269 1.202 1.133 --+++ ++-++ ---++ -+-+- ----- ++--- +-++- +-++- -++++ +-+++ +-+-- --++- -+++- 368629. 0.235 0.289 -0.179 0.870 0.882 ++--+ --+-+ +++-- ---++ +++-+ -+-++ -++-- -++-+ +---+ ----+ +-+++ -++-- +++++ 1332017. 0.176 0.412 0.225 1.114 1.036 --+++ --++- --+-- -+-+- ---++ +-+-+ +-+-- -+--- +++-+ +-+++ ----+ -+-++ +++-+ 1499113. 0.257 -0.287 -0.404 0.820 0.309 ++--+ --+-+ -+--- --+-+ ++--+ -+-++ -++-- -++-+ +---+ ----+ +-++- -+-+- -++++ 1414777. 0.138 -0.535 0.163 1.212 0.138 --++- ++-++ +++-- +---- ++-+- -+--- --++- +-+-+ -++++ ++-+- ++++- --++- -+++- 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 1 0.200 - 0.220 8 0.220 - 0.240 0 0.240 - 0.260 2 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 5 0.320 - 0.340 2 0.340 - 0.360 5 0.360 - 0.380 6 0.380 - 0.400 0 0.400 - 0.420 3 0.420 - 0.440 2 0.440 - 0.460 2 0.460 - 0.480 1 0.480 - 0.500 6 0.500 - 0.520 6 0.520 - 0.540 4 0.540 - 0.560 2 0.560 - 0.580 2 0.580 - 0.600 5 0.600 - 9.999 190 256. Phase sets refined - best is code 661937. with CFOM = 0.1332 0.8 seconds CPU time Tangent expanded to 1060 out of 1063 E greater than 1.200 Highest memory used = 4378 / 6052 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 40 GRID -1.351 -1 -2 1.351 1 2 E-Fourier for 03src0086 in P2(1)/c Maximum = 297.47, minimum = -149.07 highest memory used = 9362 / 36856 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height P1 0.3292 0.7152 0.0808 1.0000 297.5 P2 0.4115 0.7164 0.0251 1.0000 293.4 P3 0.1770 0.6391 0.1584 1.0000 289.7 P4 0.0845 0.6499 0.1602 1.0000 255.9 P5 0.3600 0.4632 0.0244 1.0000 218.4 P6 0.1344 0.8989 0.1764 1.0000 191.1 Peak list optimization RE = 0.297 for 60 surviving atoms and 1063 E-values Highest memory used = 2177 / 9567 0.1 seconds CPU time E-Fourier for 03src0086 in P2(1)/c Maximum = 289.88, minimum = -145.75 highest memory used = 9410 / 36856 0.1 seconds CPU time Peak list optimization RE = 0.267 for 63 surviving atoms and 1063 E-values Highest memory used = 2225 / 9567 0.1 seconds CPU time E-Fourier for 03src0086 in P2(1)/c Maximum = 280.96, minimum = -115.02 highest memory used = 9410 / 36856 0.1 seconds CPU time Molecule 1 scale 0.512 inches = 1.301 cm per Angstrom 39 31 40 34 22 32 47 24 74 75 63 79 85 80 52 83 59 P2 44 30 38 23 33 17 94 67 73 1 2 97 84 98 P5 P1 5 51 11 19 61 55 60 3 27 71 68 10 100 48 88 45 69 58 25 90 72 13 91 92 96 26 56 43 41 15 7 29 53 87 6 9 62 P3 100 8299 21 8 64 P6 58 36 20 18 57 14 50 37 66 P4 81 35 89 78 4 46 54 70 12 93 16 28 95 86 42 49 Atom Peak x y z SOF Height Distances and Angles P1 0. 0.3292 0.7152 0.0808 1.000 2.88 0 P2 2.797 0 P5 2.839 62.2 0 1 1.620 123.6 120.7 0 2 1.582 26.8 88.9 113.3 0 3 1.673 123.3 122.8 102.0 108.5 0 5 1.582 91.3 29.6 110.5 117.5 103.3 0 10 2.663 95.5 97.9 133.8 90.1 31.8 90.1 0 11 3.027 129.2 168.4 53.1 102.6 55.4 139.4 84.0 0 17 2.585 119.3 145.5 26.3 98.9 86.6 135.7 115.5 31.6 0 30 1.207 58.6 88.0 65.1 57.3 147.4 109.2 146.9 96.7 69.0 0 33 3.265 32.4 29.9 131.0 59.0 126.9 58.8 95.2 161.6 143.0 74.0 0 59 3.029 53.2 23.6 105.2 78.6 146.3 48.1 118.7 157.3 125.7 64.5 29.1 0 61 1.288 103.7 54.4 122.8 122.9 71.3 32.6 59.4 118.6 136.8 141.2 75.8 0 80 2.389 39.1 92.5 87.7 28.0 127.7 121.2 117.0 96.8 80.3 29.9 67.1 0 88 2.746 122.7 106.3 110.4 116.0 17.2 86.2 27.5 70.5 100.3 164.6 115.7 0 98 1.337 95.3 148.6 51.9 71.6 87.3 161.6 106.3 38.5 28.6 60.8 125.8 P2 0. 0.4115 0.7164 0.0251 1.000 2.02 0 P1 2.797 0 P5 2.910 59.6 0 2 1.557 27.2 86.8 0 5 3.243 29.2 30.7 56.2 0 22 2.756 146.8 118.1 137.6 141.7 0 23 1.592 131.1 126.0 115.1 133.0 79.2 0 24 1.800 114.7 110.4 109.4 119.1 32.2 107.4 0 30 2.401 25.4 69.2 32.7 44.7 121.6 147.6 89.4 0 33 1.751 88.7 29.4 115.5 59.5 97.0 104.5 104.2 97.6 0 34 2.722 91.3 100.2 88.2 99.3 55.6 127.5 23.4 66.0 106.0 0 38 2.688 119.4 150.9 95.1 139.1 79.2 29.3 96.4 123.9 133.7 108.9 0 51 2.714 113.8 91.9 114.6 102.2 99.2 34.3 131.4 139.2 74.6 154.9 60.9 0 52 1.437 163.3 137.1 136.0 167.0 36.2 43.4 64.5 147.0 107.9 86.6 46.6 0 59 2.618 67.9 24.7 93.5 44.6 98.0 140.8 85.8 65.9 36.5 76.7 169.9 0 61 3.345 22.0 43.2 46.0 14.8 156.0 123.0 129.3 44.7 70.1 107.2 124.5 0 67 3.319 92.1 32.7 119.1 63.0 93.2 103.3 101.2 100.1 3.8 104.3 132.6 0 80 1.779 57.9 105.3 43.0 82.2 95.3 124.7 66.7 37.6 130.7 47.4 95.5 0 83 1.252 125.6 173.6 98.6 154.8 55.4 54.7 64.6 113.8 145.7 76.6 32.6 0 98 3.209 24.5 82.5 12.2 53.1 130.6 126.7 100.1 21.0 111.9 77.8 104.4 2 85 2.854 139.0 79.4 165.9 109.9 53.9 72.0 78.3 139.8 50.5 96.8 95.7 P3 0. 0.1770 0.8609 -0.3416 1.000 1.51 0 P4 2.834 0 P6 2.860 60.1 0 7 1.732 125.2 126.2 0 8 1.658 120.3 116.2 104.4 0 9 1.437 91.7 32.1 104.8 106.7 0 14 3.080 27.8 33.2 127.0 128.6 64.0 0 15 2.447 124.3 153.3 27.4 85.3 130.0 141.4 0 20 1.496 20.2 80.1 112.2 116.7 111.1 47.1 105.2 0 21 2.458 118.8 148.1 82.1 33.4 137.5 142.7 57.1 104.2 0 26 2.700 105.1 98.1 29.9 132.3 84.6 98.4 55.4 100.5 111.8 0 29 3.098 129.3 170.0 53.5 57.7 139.0 156.6 28.5 109.6 28.8 83.1 0 82 2.435 46.8 68.3 82.5 163.9 84.9 46.4 95.7 47.6 137.4 58.4 120.0 0 87 2.783 76.9 25.6 101.1 127.1 21.0 49.6 128.5 94.4 158.5 74.6 149.9 0 92 3.127 127.0 125.9 1.9 103.4 103.6 127.9 28.0 114.1 82.0 30.3 53.5 0 99 1.709 49.2 90.6 76.2 142.1 109.7 62.5 79.4 38.4 112.6 62.4 98.7 0 100 2.710 130.6 129.9 89.3 15.4 114.4 143.6 70.1 121.7 23.1 118.0 43.0 P4 0. 0.0845 0.8501 -0.3398 1.000 2.23 0 P3 2.834 0 P6 2.851 60.4 0 4 1.532 133.6 127.7 0 9 3.214 26.5 34.1 136.5 0 12 1.733 111.9 112.1 105.2 118.3 0 14 1.439 85.7 27.5 103.1 59.3 115.1 0 16 2.737 88.4 102.1 124.8 97.6 23.6 116.2 0 18 2.718 112.9 99.9 30.4 107.2 133.6 79.8 155.1 0 20 1.521 19.9 80.1 120.4 46.0 109.3 104.2 86.8 108.6 0 28 2.647 132.7 103.9 92.4 126.3 27.8 95.2 49.0 113.9 135.7 0 54 2.380 128.1 151.5 24.3 145.7 90.5 127.3 105.2 51.7 109.5 88.0 0 64 3.244 95.0 91.3 45.3 91.3 150.5 77.6 166.0 17.9 91.7 131.6 62.3 0 82 2.123 56.7 72.3 81.1 56.9 165.0 75.8 143.2 56.2 56.5 167.2 90.4 0 86 3.155 160.1 115.8 65.3 147.3 49.6 96.1 73.1 86.9 156.3 27.5 65.6 0 93 2.737 122.9 172.3 56.1 149.4 60.5 151.2 71.8 85.2 103.8 68.6 33.5 0 99 2.151 37.0 82.7 96.7 53.0 134.2 97.9 113.5 80.8 27.8 161.9 93.9 P5 0. 0.3600 0.4632 0.0244 1.000 3.35 0 P1 2.839 0 P2 2.910 58.2 0 2 3.222 29.4 28.8 0 5 1.660 28.1 85.8 57.1 0 19 1.618 131.4 131.4 138.1 110.5 0 27 2.724 113.8 96.7 106.2 108.6 35.0 0 30 3.045 23.3 47.5 25.2 47.6 154.6 129.8 0 33 1.630 89.7 31.9 60.3 116.4 108.0 78.8 78.5 0 44 1.291 109.8 106.2 111.6 109.6 110.1 136.5 91.9 101.9 0 55 2.840 140.8 114.9 132.2 128.0 21.4 27.8 157.0 87.8 109.0 0 59 1.215 87.0 64.1 74.6 105.1 141.6 139.6 63.8 66.5 42.0 126.9 0 60 2.845 128.6 153.9 149.9 101.6 22.8 57.2 148.7 129.3 95.0 41.6 135.0 0 61 2.337 26.6 78.4 51.0 15.1 105.5 96.2 49.8 106.3 124.1 119.2 112.5 0 63 2.736 86.1 104.1 96.8 83.1 122.7 156.9 72.9 114.5 26.4 129.9 48.0 0 67 1.795 144.1 86.3 114.9 165.9 66.9 60.8 130.4 54.6 83.9 46.7 81.8 0 79 2.786 137.7 118.7 135.1 131.9 84.6 108.5 119.1 99.9 28.0 81.1 60.5 0 97 2.263 163.7 109.0 136.8 158.0 47.5 54.8 153.2 77.1 82.6 31.1 96.2 P6 0. 0.1344 0.6011 -0.3236 1.000 2.88 0 P3 2.860 0 P4 2.851 59.5 0 6 1.704 124.1 121.9 0 9 1.810 24.9 84.0 109.2 0 14 1.709 80.5 22.9 103.7 103.8 0 20 2.990 29.5 30.1 127.2 54.0 51.2 0 36 1.458 117.9 128.1 102.1 107.7 129.3 130.2 0 37 2.633 143.6 120.0 88.5 137.2 109.5 140.3 29.5 0 50 2.833 91.0 105.3 130.5 88.3 116.9 100.9 29.5 52.9 0 53 2.676 115.8 100.8 21.1 109.8 83.3 109.4 120.2 100.3 149.6 0 56 2.963 114.2 141.4 25.5 92.6 127.6 131.7 89.6 88.0 113.0 44.5 0 62 2.641 146.6 127.1 22.5 129.0 104.8 144.5 84.7 66.7 114.2 35.6 37.0 0 82 2.991 49.1 42.5 92.2 63.4 48.4 35.1 165.2 157.3 135.7 74.6 102.2 0 87 1.253 73.8 110.5 52.8 56.5 112.2 90.8 118.1 128.0 124.9 56.6 41.7 0 99 3.346 30.7 39.6 109.5 49.7 54.9 18.4 145.8 158.0 116.6 93.4 113.7 1 123. 0.3220 0.7304 0.1665 1.000 3.27 0 P1 1.620 0 17 1.341 121.3 0 30 1.560 44.6 113.5 0 98 1.319 52.9 71.2 52.6 2 119. 0.3723 0.7886 0.0584 1.000 2.19 0 P1 1.582 0 P2 1.557 126.0 0 P5 3.222 61.7 64.4 0 30 1.376 47.5 109.7 70.2 0 80 1.239 115.2 78.1 107.8 68.2 0 98 1.720 47.6 156.7 105.6 47.8 85.9 3 118. 0.2858 0.8006 0.0421 1.000 2.70 0 P1 1.673 0 10 1.523 112.7 0 61 1.755 44.1 88.5 0 88 1.251 139.4 54.3 95.3 4 107. 0.0522 0.9085 -0.2884 1.000 2.48 0 P4 1.532 0 18 1.596 120.6 0 54 1.168 123.0 107.6 5 102. 0.3207 0.5608 0.0547 1.000 3.41 0 P1 1.582 0 P2 3.243 59.6 0 P5 1.660 122.2 63.5 0 61 0.852 54.4 89.4 134.4 6 97. 0.1379 0.5087 -0.2446 1.000 3.57 0 P6 1.704 0 53 1.247 129.5 0 56 1.602 127.3 97.4 0 62 1.251 126.0 81.2 77.4 0 87 1.375 46.5 117.7 94.5 160.5 7 96. 0.2124 0.9437 -0.2775 1.000 1.23 0 P3 1.732 0 15 1.208 111.4 0 26 1.477 114.3 126.6 0 92 1.397 175.7 69.9 66.6 8 95. 0.1998 0.8829 -0.4194 1.000 0.90 0 P3 1.658 0 21 1.410 106.2 0 100 1.196 143.0 47.4 9 86. 0.1811 0.7163 -0.3238 1.000 2.10 0 P3 1.437 0 P4 3.214 61.8 0 P6 1.810 123.0 61.9 0 87 1.530 139.3 87.2 43.0 10 84. 0.2856 0.8073 -0.0404 1.000 2.30 0 P1 2.663 0 3 1.523 35.4 0 25 1.504 146.1 112.5 0 88 1.288 79.8 52.0 66.8 11 82. 0.2820 0.9473 0.1526 1.000 2.68 0 P1 3.027 0 17 1.586 58.6 0 71 1.091 105.0 153.5 0 73 1.955 124.0 65.4 125.8 0 84 1.509 115.3 71.2 134.2 41.0 12 81. 0.0584 0.8663 -0.4262 1.000 1.97 0 P4 1.733 0 16 1.342 125.3 0 28 1.376 116.2 110.6 13 80. 0.2465 0.8453 -0.1613 1.000 1.88 0 25 1.589 0 26 1.465 110.8 0 72 1.127 68.6 109.6 0 90 1.409 55.5 92.0 124.0 0 92 1.954 125.7 52.7 158.7 72.5 14 77. 0.0911 0.7101 -0.3146 1.000 2.83 0 P3 3.080 0 P4 1.439 66.6 0 P6 1.709 66.3 129.6 15 77. 0.2224 1.0573 -0.2981 1.000 0.63 0 P3 2.447 0 7 1.208 41.2 0 29 1.504 100.6 133.4 0 91 1.461 144.4 103.8 104.6 0 92 1.500 102.1 61.0 137.7 43.0 16 76. 0.0785 0.8875 -0.4873 1.000 1.46 0 P4 2.737 0 12 1.342 31.1 0 42 1.316 134.4 106.8 17 74. 0.3176 0.8549 0.1972 1.000 2.97 0 P1 2.585 0 1 1.341 32.4 0 11 1.586 89.8 111.9 0 73 1.937 156.3 156.4 66.5 0 84 1.802 125.6 157.8 52.4 39.9 0 98 1.549 24.4 53.7 86.5 145.0 106.0 18 74. 0.0573 0.8730 -0.2036 1.000 2.97 0 P4 2.718 0 4 1.596 29.0 0 64 1.063 110.3 130.4 19 70. 0.3404 0.3657 -0.0417 1.000 3.55 0 P5 1.618 0 27 1.680 111.4 0 55 1.458 134.8 50.1 0 60 1.492 132.3 114.5 86.4 0 67 1.886 61.1 85.4 75.4 133.8 0 97 1.670 87.0 88.2 55.9 106.1 29.7 20 70. 0.1307 0.9090 -0.3394 1.000 1.67 0 P3 1.496 0 P4 1.521 139.9 0 P6 2.990 70.4 69.9 0 82 1.803 94.7 78.9 72.5 0 99 1.074 81.6 110.8 99.9 36.5 21 70. 0.2093 1.0253 -0.4239 1.000 0.27 0 P3 2.458 0 8 1.410 40.4 0 29 1.515 99.8 127.0 0 100 1.066 91.9 55.7 112.3 22 70. 0.5011 0.6964 0.0549 1.000 1.58 0 P2 2.756 0 24 1.562 37.9 0 31 1.668 117.5 82.9 0 52 1.807 28.0 62.3 144.9 23 68. 0.4284 0.7910 -0.0444 1.000 1.30 0 P2 1.592 0 38 1.514 119.8 0 51 1.662 113.0 119.0 0 52 1.130 60.9 96.9 135.9 0 83 1.342 49.6 76.2 162.6 41.1 24 68. 0.4573 0.7063 0.0927 1.000 2.03 0 P2 1.800 0 22 1.562 109.9 0 34 1.288 122.8 127.2 0 52 1.755 47.7 65.7 160.9 0 80 1.967 56.2 150.7 72.7 90.2 0 83 1.695 41.9 89.3 131.1 29.9 63.0 25 68. 0.2418 0.8512 -0.0762 1.000 2.29 0 10 1.504 0 13 1.589 106.0 0 69 1.555 95.6 149.8 0 72 1.577 97.2 41.7 155.9 0 88 1.547 49.9 145.5 64.5 109.9 0 90 1.404 103.7 55.8 99.2 97.5 143.1 26 65. 0.2073 0.9015 -0.2017 1.000 1.77 0 P3 2.700 0 7 1.477 35.8 0 13 1.465 129.6 116.2 0 92 1.579 90.0 54.3 79.8 27 65. 0.3457 0.4404 -0.1228 1.000 2.86 0 P5 2.724 0 19 1.680 33.6 0 45 1.814 124.8 91.9 0 55 1.344 80.9 56.4 66.1 28 64. 0.0210 0.7886 -0.4405 1.000 2.47 0 P4 2.647 0 12 1.376 36.0 0 49 1.410 135.9 100.0 0 86 1.465 95.9 116.9 114.2 0 95 1.354 113.6 99.1 57.5 143.9 29 64. 0.2369 1.1114 -0.3688 1.000 0.00 0 P3 3.098 0 15 1.504 50.9 0 21 1.515 51.4 101.8 30 63. 0.3625 0.7199 0.1204 1.000 2.80 0 P1 1.207 0 P2 2.401 95.9 0 P5 3.045 68.7 63.3 0 1 1.560 70.3 165.8 112.7 0 2 1.376 75.2 37.6 84.6 131.1 0 80 1.470 126.0 47.6 109.0 138.2 51.5 0 98 1.293 64.6 117.4 133.1 54.1 80.2 95.3 31 61. 0.5194 0.6239 0.1337 1.000 2.08 0 22 1.668 0 39 1.497 106.1 0 40 0.983 114.6 97.9 32 60. 0.4017 0.2802 0.1985 1.000 4.53 0 47 1.782 0 63 1.441 117.9 0 74 0.916 35.9 105.5 0 75 1.885 24.9 95.9 48.7 33 60. 0.4025 0.5445 -0.0024 1.000 2.61 0 P1 3.265 0 P2 1.751 58.9 0 P5 1.630 60.4 118.7 0 59 1.599 67.2 102.7 44.2 0 67 1.576 128.3 171.9 68.1 78.9 34 60. 0.4526 0.7040 0.1614 1.000 2.39 0 P2 2.722 0 24 1.288 33.8 0 39 1.330 136.6 102.9 0 80 2.005 40.8 69.5 156.8 35 59. 0.1420 0.4017 -0.5137 1.000 2.71 0 46 1.479 0 50 1.450 97.6 0 57 0.870 92.0 89.2 0 81 1.818 22.1 89.2 71.4 36 58. 0.1397 0.4937 -0.3777 1.000 3.00 0 P6 1.458 0 37 1.540 122.8 0 50 1.720 125.9 96.8 37 58. 0.1066 0.3751 -0.3923 1.000 3.62 0 P6 2.633 0 36 1.540 27.8 0 46 1.668 125.8 105.9 0 81 1.103 137.7 112.6 18.5 38 57. 0.4386 0.9445 -0.0418 1.000 0.65 0 P2 2.688 0 23 1.514 30.9 0 52 1.995 31.5 34.2 0 83 1.767 22.5 47.5 26.5 0 94 1.421 137.4 106.9 115.7 141.9 39 55. 0.4935 0.6879 0.1905 1.000 2.29 0 31 1.497 0 34 1.330 107.4 0 40 1.900 30.8 100.1 40 55. 0.5100 0.5275 0.1397 1.000 2.54 0 31 0.983 0 39 1.900 51.3 41 54. 0.1311 0.3939 -0.1308 1.000 4.57 0 43 1.334 0 53 1.701 96.3 0 62 1.931 58.0 52.7 0 96 1.006 90.0 90.2 121.6 42 54. 0.0517 0.8422 -0.5415 1.000 1.58 0 16 1.316 0 49 1.387 107.3 0 95 1.664 94.0 50.7 43 54. 0.1583 0.3293 -0.1726 1.000 4.42 0 41 1.334 0 56 1.319 109.9 0 62 1.667 79.2 73.3 0 96 1.670 37.1 89.6 102.5 44 53. 0.3775 0.3879 0.0768 1.000 3.74 0 P5 1.291 0 59 0.901 64.5 0 63 1.681 133.6 106.7 0 79 1.754 131.8 129.7 90.2 45 52. 0.3107 0.3115 -0.1695 1.000 3.39 0 27 1.814 0 48 1.322 109.4 0 55 1.765 44.1 86.4 0 68 1.018 90.6 59.4 46.8 46 52. 0.1018 0.3529 -0.4823 1.000 3.33 0 35 1.479 0 37 1.668 109.8 0 57 1.742 29.9 90.2 0 81 0.714 106.7 29.4 78.6 47 52. 0.4173 0.1362 0.1460 1.000 4.72 0 32 1.782 0 74 1.170 27.3 0 75 0.796 84.8 93.3 0 79 1.554 86.5 91.1 8.5 48 51. 0.2914 0.2369 -0.1213 1.000 4.03 0 45 1.322 0 60 1.495 117.1 0 68 1.190 47.5 89.9 49 51. 0.0111 0.8209 -0.5145 1.000 2.08 0 28 1.410 0 42 1.387 104.7 0 95 1.331 59.1 75.5 50 49. 0.1504 0.5207 -0.4667 1.000 2.41 0 P6 2.833 0 35 1.450 137.6 0 36 1.720 24.6 114.3 0 57 1.681 118.4 31.2 94.0 51 49. 0.4080 0.7216 -0.1223 1.000 1.35 0 P2 2.714 0 23 1.662 32.7 52 49. 0.4531 0.7591 0.0014 1.000 1.45 0 P2 1.437 0 22 1.807 115.9 0 23 1.130 75.6 164.8 0 24 1.755 67.8 52.0 142.2 0 38 1.995 101.9 131.6 48.9 129.9 0 83 0.891 59.7 111.7 82.3 71.3 62.3 53 48. 0.1208 0.5321 -0.1867 1.000 3.87 0 P6 2.676 0 6 1.247 29.4 0 41 1.701 137.1 107.9 0 62 1.625 71.0 49.5 70.9 0 96 1.979 134.7 109.1 30.6 91.9 54 48. 0.0371 1.0193 -0.2947 1.000 2.15 0 P4 2.380 0 4 1.168 32.7 0 70 1.447 163.2 142.0 0 78 1.698 139.1 115.0 27.5 0 93 1.515 86.3 115.2 102.8 129.5 55 48. 0.3575 0.3092 -0.1070 1.000 3.34 0 P5 2.840 0 19 1.458 23.8 0 27 1.344 71.3 73.6 0 45 1.765 121.1 102.0 69.9 0 60 2.019 69.3 47.5 103.3 78.6 0 68 1.300 132.8 108.9 104.4 34.8 66.1 0 97 1.477 52.3 69.3 111.4 169.7 91.3 141.3 56 47. 0.1790 0.4209 -0.2106 1.000 3.75 0 P6 2.963 0 6 1.602 27.2 0 43 1.319 123.7 99.8 0 62 1.805 61.8 42.6 62.2 57 47. 0.1587 0.3520 -0.4833 1.000 2.91 0 35 0.870 0 46 1.742 58.0 0 50 1.681 59.6 80.1 0 81 1.747 80.4 23.6 84.7 58 47. 0.2223 0.5986 -0.0225 1.000 3.63 0 88 2.008 3 100 1.455 93.3 59 46. 0.3904 0.4706 0.0709 1.000 3.31 0 P1 3.029 0 P2 2.618 58.8 0 P5 1.215 69.4 91.2 0 33 1.599 83.7 40.7 69.3 0 44 0.901 113.9 164.7 73.5 129.2 0 67 2.019 120.9 90.5 61.7 50.0 82.2 60 45. 0.3106 0.2433 -0.0442 1.000 4.22 0 P5 2.845 0 19 1.492 24.9 0 48 1.495 127.5 104.8 0 55 2.019 69.1 46.1 73.2 0 68 1.908 106.2 81.7 38.6 38.5 61 44. 0.3065 0.6315 0.0384 1.000 3.17 0 P1 1.288 0 P2 3.345 54.3 0 P5 2.337 99.0 58.4 0 3 1.755 64.6 97.3 155.5 0 5 0.852 93.0 75.8 30.5 155.2 62 44. 0.1214 0.3921 -0.2355 1.000 4.17 0 P6 2.641 0 6 1.251 31.4 0 41 1.931 126.1 95.5 0 43 1.667 125.4 99.4 42.7 0 53 1.625 73.4 49.3 56.4 87.4 0 56 1.805 81.2 60.0 71.0 44.4 77.6 63 44. 0.3694 0.3743 0.1656 1.000 4.26 0 P5 2.736 0 32 1.441 128.0 0 44 1.681 20.0 108.1 0 74 1.903 116.6 27.6 98.2 64 42. 0.0847 0.8843 -0.1648 1.000 2.90 0 P4 3.244 0 18 1.063 51.8 66 42. 0.0610 1.2237 -0.2343 1.000 1.48 0 70 1.575 0 78 1.598 28.7 67 42. 0.4017 0.3878 -0.0263 1.000 3.09 0 P2 3.319 0 P5 1.795 61.0 0 19 1.886 102.6 52.1 0 33 1.576 4.3 57.4 98.3 0 59 2.019 52.1 36.6 86.5 51.0 0 97 0.935 164.2 107.8 62.2 160.1 126.3 68 42. 0.3273 0.2343 -0.1416 1.000 3.69 0 45 1.018 0 48 1.190 73.1 0 55 1.300 98.4 118.2 0 60 1.908 106.5 51.6 75.3 69 41. 0.2266 0.9287 -0.0087 1.000 2.41 0 25 1.555 0 88 1.656 57.5 70 41. 0.0194 1.1304 -0.2533 1.000 2.05 0 54 1.447 0 66 1.575 102.4 0 78 0.787 94.3 77.2 0 89 1.538 102.2 102.4 28.8 71 41. 0.2517 0.9627 0.1182 1.000 2.68 0 11 1.091 72 40. 0.2389 0.7401 -0.1390 1.000 2.44 0 13 1.127 0 25 1.577 69.7 73 40. 0.2913 0.9936 0.2558 1.000 2.91 0 11 1.955 0 17 1.937 48.1 0 84 1.282 50.5 64.4 74 40. 0.3933 0.1941 0.1820 1.000 4.84 0 32 0.916 0 47 1.170 116.8 0 63 1.903 46.9 126.7 0 75 1.453 103.1 33.2 94.7 0 79 1.963 98.9 52.3 78.0 19.9 75 40. 0.4119 0.1858 0.1121 1.000 4.42 0 32 1.885 0 47 0.796 70.3 0 74 1.453 28.3 53.5 0 79 0.776 112.0 162.8 120.4 78 39. 0.0289 1.1008 -0.2154 1.000 2.26 0 54 1.698 0 66 1.598 91.2 0 70 0.787 58.2 74.1 0 89 0.929 121.6 146.5 127.1 79 39. 0.4002 0.2211 0.0781 1.000 4.21 0 P5 2.786 0 44 1.754 20.2 0 47 1.554 147.2 127.1 0 74 1.963 112.3 93.5 36.6 0 75 0.776 144.9 124.8 8.7 39.7 80 38. 0.4018 0.8012 0.1079 1.000 2.15 0 P1 2.389 0 P2 1.779 82.9 0 2 1.239 36.8 58.9 0 24 1.967 127.3 57.2 115.8 0 30 1.470 24.1 94.8 60.3 120.0 0 34 2.005 127.7 91.8 143.9 37.8 106.5 0 83 1.928 116.0 39.2 81.9 51.6 133.2 87.5 81 38. 0.1083 0.3282 -0.4466 1.000 3.54 0 35 1.818 0 37 1.103 122.0 0 46 0.714 51.2 132.1 0 57 1.747 28.2 114.0 77.8 82 38. 0.1278 0.8696 -0.2444 1.000 2.28 0 P3 2.435 0 P4 2.123 76.6 0 P6 2.991 62.6 65.2 0 20 1.803 37.8 44.7 72.4 0 99 1.136 39.0 76.0 98.1 34.2 83 38. 0.4375 0.8169 0.0267 1.000 1.46 0 P2 1.252 0 23 1.342 75.6 0 24 1.695 73.6 128.2 0 38 1.767 124.9 56.3 158.0 0 52 0.891 82.3 56.5 78.8 91.1 0 80 1.928 64.0 131.2 65.4 130.9 135.9 84 37. 0.3109 1.0399 0.2019 1.000 2.34 0 11 1.509 0 17 1.802 56.4 0 73 1.282 88.5 75.7 86 37. -0.0152 0.8139 -0.3946 1.000 2.85 0 P4 3.155 0 28 1.465 56.6 87 37. 0.1631 0.6115 -0.2715 1.000 2.87 0 P3 2.783 0 P6 1.253 80.6 0 6 1.375 154.7 80.7 0 9 1.530 19.7 80.5 161.0 88 37. 0.2533 0.7794 -0.0021 1.000 2.81 0 P1 2.746 0 3 1.251 23.4 0 10 1.288 72.7 73.7 0 25 1.547 135.6 127.9 63.3 0 58 2.008 105.8 127.1 116.8 98.9 0 69 1.656 128.8 105.4 99.9 58.0 121.4 89 37. 0.0132 1.0594 -0.1802 1.000 2.70 0 70 1.538 0 78 0.929 24.1 90 37. 0.2520 0.9659 -0.1185 1.000 1.59 0 13 1.409 0 25 1.404 68.8 0 92 2.037 66.2 132.3 91 36. 0.2565 1.1025 -0.2432 1.000 0.47 0 15 1.461 0 92 1.085 70.5 92 36. 0.2433 1.0038 -0.2273 1.000 1.01 0 P3 3.127 0 7 1.397 2.4 0 13 1.954 94.1 94.9 0 15 1.500 49.9 49.1 144.1 0 26 1.579 59.7 59.1 47.5 102.5 0 90 2.037 127.7 127.4 41.3 159.0 68.4 0 91 1.085 116.1 115.6 148.9 66.6 156.1 113.8 93 36. 0.0315 1.0736 -0.3720 1.000 1.63 0 P4 2.737 0 54 1.515 60.2 94 35. 0.4588 0.9767 -0.1064 1.000 0.09 0 38 1.421 95 35. 0.0343 0.7085 -0.4947 1.000 2.42 0 28 1.354 0 42 1.664 93.9 0 49 1.331 63.4 53.8 96 35. 0.1567 0.4444 -0.1053 1.000 4.31 0 41 1.006 0 43 1.670 53.0 0 53 1.979 59.3 76.6 97 35. 0.3911 0.3031 -0.0449 1.000 3.41 0 P5 2.263 0 19 1.670 45.5 0 55 1.477 96.5 54.8 0 67 0.935 49.1 88.1 116.6 98 35. 0.3368 0.8258 0.1235 1.000 2.60 0 P1 1.337 0 P2 3.209 60.2 0 1 1.319 75.1 113.9 0 2 1.720 60.8 11.1 122.7 0 17 1.549 127.0 153.3 55.0 162.9 0 30 1.293 54.6 41.6 73.3 52.0 117.2 99 35. 0.1427 0.9392 -0.2854 1.000 1.72 0 P3 1.709 0 P4 2.151 93.7 0 P6 3.346 58.7 57.7 0 20 1.074 60.0 41.4 61.7 0 82 1.136 116.2 73.2 62.2 109.3 100 35. 0.2279 0.9455 -0.4469 1.000 0.33 0 P3 2.710 0 8 1.196 21.6 0 21 1.066 65.0 76.8 1 58 1.455 124.6 103.0 124.7 Atom Code x y z Height Symmetry transformation 58 1 0.2223 0.9014 -0.5225 0.19 0.0000+X 1.5000-Y -0.5000+Z 85 2 0.4685 0.5297 -0.0416 2.00 1.0000-X 1.0000-Y 0.0000-Z 100 3 0.2279 0.5545 0.0531 4.10 0.0000+X 1.5000-Y 0.5000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 65 42. 0.5000 0.5000 0.0000 0.500 0.00 0 85 1.216 85 37. 0.5315 0.4703 0.0416 1.000 0.00 0 65 1.216 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 76 40. 0.4499 -0.0044 0.2452 1.000 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 77 39. 0.3806 0.5393 0.3618 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 17:14:23 Total CPU time: 1.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++