+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2006src0702 started at 22:29:14 on 13 Jun 2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2006SRC0702 in P2(1)/c CELL 0.71073 15.9483 12.1905 16.5233 90.000 99.189 90.000 ZERR 8.00 0.0005 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O P CL UNIT 56 112 24 16 24 32 V = 3171.20 At vol = 20.9 F(000) = 1648.0 mu = 1.05 mm-1 Max single Patterson vector = 15.2 cell wt = 3255.38 rho = 1.705 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 3.00 0.00 2.52 0.62 Observed but should be systematically absent 0.00 -3.00 0.00 4.47 0.79 Observed but should be systematically absent -2.00 0.00 1.00 4.62 0.41 Observed but should be systematically absent 2.00 0.00 -1.00 4.20 0.43 Observed but should be systematically absent 2.00 0.00 -1.00 5.70 0.56 Observed but should be systematically absent -1.00 0.00 -1.00 2.55 0.17 Observed but should be systematically absent -1.00 0.00 -1.00 2.10 0.39 Observed but should be systematically absent 1.00 0.00 1.00 2.42 0.29 Observed but should be systematically absent 1.00 0.00 1.00 2.53 0.14 Observed but should be systematically absent 2.00 0.00 1.00 2.44 0.55 Observed but should be systematically absent 1.00 0.00 -3.00 3.65 0.66 Observed but should be systematically absent 0.00 0.00 3.00 3.41 0.51 Observed but should be systematically absent 0.00 0.00 -3.00 2.02 0.49 Observed but should be systematically absent -1.00 0.00 -3.00 4.00 0.88 Observed but should be systematically absent 42429 Reflections read, of which 1286 rejected Maximum h, k, l and 2-Theta = 20. 15. 21. 55.02 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) -4 10 7 0.61 0.12 1.21 -4 9 13 21.45 1.00 9.14 7272 Unique reflections, of which 6000 observed R(int) = 0.0453 R(sigma) = 0.0387 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) 17. 53. 131. 198. 254. 304. 218. 293. 383. 533. 766. 1047. 1350. N(measured) 17. 53. 133. 202. 259. 314. 226. 308. 401. 576. 829. 1242. 1916. N(theory) 24. 53. 133. 202. 259. 314. 226. 308. 401. 576. 829. 1242. 1916. 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 = 14568 / 36360 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1909 1648 1420 1219 1026 887 757 632 528 438 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.916 0.991 1.099 0.981 0.5 seconds CPU time SUMMARY OF PARAMETERS FOR 2006SRC0702 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 14 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 228 mtpr 40 mnqr 10 TREF np 256. nE 397 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -60 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 228 Reflections and 1945. unique TPR for phase annealing 397 Phases refined using 8378. unique TPR 613 Reflections and 16789. unique TPR for R(alpha) 0.3 seconds CPU time 8567 Unique negative quartets found, 2389 used for phase refinement 0.6 seconds CPU time Highest memory used to derive phase relations = 9727 / 43193 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 0 2.886 0.02 6 0 0 3.273 0.79 -4 6 2 2.825 0.45 -2 0 6 2.121 0.30 6 4 6 2.595 0.44 6 2 2 2.383 0.49 14 4 0 2.820 0.44 10 4 8 3.202 0.42 -2 2 2 2.340 0.45 10 2 4 2.606 0.44 6 2 0 2.059 0.45 14 2 0 2.623 0.45 8 0 0 2.139 0.88 2 2 4 2.231 0.45 8 4 0 2.195 0.48 -12 0 4 2.199 0.07 0 8 4 2.448 0.47 -12 0 2 1.964 0.93 2 2 2 2.050 0.45 6 2 10 2.371 0.48 6 0 4 1.822 0.70 -10 6 2 2.564 0.48 10 4 6 2.364 0.45 -4 4 8 2.136 0.48 -8 6 6 2.232 0.45 -14 4 4 2.245 0.45 -4 4 6 1.994 0.50 0 2 10 2.173 0.45 -6 10 8 2.877 0.44 2 10 6 2.378 0.45 -4 8 4 2.087 0.48 6 4 8 1.983 0.49 2 4 10 1.952 0.49 -2 4 10 1.895 0.47 8 6 8 2.371 0.49 -2 8 10 2.216 0.46 6 8 4 2.113 0.45 8 2 10 1.911 0.49 -6 4 10 2.001 0.48 -6 8 10 2.039 0.65 -12 4 4 2.197 0.48 -8 0 2 1.750 0.26 -4 0 2 1.693 0.57 -4 0 4 1.659 0.09 8 2 0 1.707 0.61 0 6 2 1.760 0.46 0 2 2 1.463 -8 2 2 1.706 0.48 0 2 6 1.596 0.47 2 0 6 1.518 0.50 6 2 4 1.643 0.46 -4 6 8 1.817 0.70 10 2 2 1.647 0.67 -10 4 4 1.735 0.48 -8 4 4 1.648 0.50 2 4 8 1.645 0.50 -2 0 8 1.511 0.58 -8 0 10 1.686 0.34 0 2 8 1.618 0.61 -8 0 6 1.598 0.74 -8 0 12 1.646 0.55 2 8 6 1.822 0.56 -10 2 6 1.795 0.46 4 6 4 1.442 0.46 8 8 2 1.861 0.47 2 10 2 1.886 0.73 -12 6 6 1.725 0.49 -2 10 2 1.806 0.48 -6 4 6 1.647 0.64 -8 8 4 1.680 0.46 -6 2 4 1.420 0.47 12 0 6 1.502 0.56 -14 4 6 1.992 0.47 8 6 4 1.488 0.48 8 10 2 1.737 0.46 -10 0 10 1.576 0.27 -14 0 10 1.663 0.74 8 2 12 1.640 0.48 Expected value of Sigma-1 = 0.523 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 0 2.886 180 sigma-1 = 0.018 6 0 0 3.273 random phase 3 2 5 3.077 random phase -2 5 2 3.319 random phase -6 3 6 3.105 random phase -1 3 1 2.849 random phase -3 1 5 3.055 random phase 2 3 0 2.828 random phase -2 1 2 2.864 random phase 2 5 0 2.476 random phase -5 3 3 2.436 random phase 3 2 1 2.500 random phase 1 2 3 2.135 random phase -2 2 2 2.340 random phase 8 0 0 2.139 0 sigma-1 = 0.885 2 2 4 2.231 random phase -12 0 4 2.199 180 sigma-1 = 0.066 -12 0 2 1.964 0 sigma-1 = 0.935 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 506 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 16112 / 113767 0.1 seconds CPU time STRUCTURE SOLUTION for 2006SRC0702 in P2(1)/c Phase annealing cycle: 1 Beta = 0.06984 Ralpha 0.912 0.256 0.636 0.775 0.192 0.847 0.639 0.705 0.567 0.379 0.603 0.540 0.640 0.673 1.255 0.588 0.229 0.519 0.816 0.151 Nqual -0.231 0.158-0.505-0.015-0.303-0.177-0.049-0.232-0.635-0.256 0.142-0.184 0.049-0.399-0.281 0.161-0.165-0.438-0.323-0.904 Mabs 0.515 0.733 0.576 0.542 0.807 0.527 0.577 0.560 0.601 0.669 0.587 0.607 0.572 0.568 0.465 0.591 0.761 0.610 0.533 0.867 Phase annealing cycle: 2 Beta = 0.07760 Ralpha 0.907 0.174 0.049 0.565 0.156 0.734 0.474 0.338 0.057 0.284 0.559 0.405 0.670 0.263 1.123 0.521 0.190 0.501 0.490 0.088 Nqual -0.386-0.090-0.932-0.331-0.479-0.643-0.123-0.293-0.983-0.465-0.011-0.479-0.098-0.572-0.549-0.148-0.393-0.589-0.252-0.944 Mabs 0.515 0.826 1.025 0.600 0.857 0.551 0.627 0.692 0.982 0.719 0.604 0.658 0.566 0.747 0.482 0.612 0.807 0.619 0.625 0.960 Phase annealing cycle: 3 Beta = 0.08622 Ralpha 0.824 0.166 0.036 0.509 0.149 0.648 0.452 0.224 0.036 0.280 0.507 0.324 0.626 0.150 0.894 0.421 0.203 0.509 0.344 0.069 Nqual -0.384-0.384-0.993-0.454-0.437-0.542-0.383-0.473-0.993-0.545-0.128-0.504 0.001-0.532-0.582-0.202-0.595-0.569-0.333-0.955 Mabs 0.531 0.844 1.196 0.616 0.867 0.575 0.641 0.772 1.196 0.727 0.616 0.701 0.579 0.866 0.520 0.657 0.799 0.617 0.695 1.026 Phase annealing cycle: 4 Beta = 0.09580 Ralpha 0.781 0.151 0.036 0.509 0.150 0.611 0.406 0.195 0.036 0.284 0.463 0.295 0.616 0.139 0.658 0.173 0.189 0.448 0.295 0.065 Nqual -0.317-0.572-0.993-0.465-0.444-0.589-0.283-0.571-0.993-0.557-0.064-0.561-0.066-0.506-0.585-0.880-0.564-0.631-0.262-0.945 Mabs 0.541 0.860 1.196 0.614 0.868 0.587 0.659 0.807 1.196 0.726 0.632 0.723 0.579 0.884 0.573 0.831 0.819 0.643 0.725 1.040 Phase annealing cycle: 5 Beta = 0.10645 Ralpha 0.717 0.146 0.036 0.495 0.150 0.466 0.348 0.187 0.036 0.274 0.422 0.292 0.631 0.135 0.559 0.070 0.190 0.442 0.276 0.061 Nqual -0.456-0.522-0.993-0.605-0.444-0.542-0.253-0.741-0.993-0.507 0.059-0.538-0.155-0.514-0.623-0.960-0.547-0.699-0.247-0.948 Mabs 0.553 0.863 1.196 0.619 0.868 0.636 0.685 0.821 1.196 0.732 0.658 0.726 0.575 0.885 0.602 1.017 0.821 0.645 0.734 1.049 Phase annealing cycle: 6 Beta = 0.11827 Ralpha 0.692 0.148 0.036 0.463 0.150 0.446 0.341 0.175 0.036 0.273 0.382 0.277 0.637 0.137 0.517 0.062 0.190 0.429 0.289 0.064 Nqual -0.383-0.478-0.993-0.555-0.453-0.542-0.359-0.736-0.993-0.468 0.121-0.504-0.262-0.504-0.639-0.952-0.553-0.695-0.504-0.949 Mabs 0.560 0.868 1.196 0.631 0.868 0.645 0.690 0.833 1.196 0.737 0.675 0.735 0.573 0.886 0.616 1.047 0.819 0.652 0.727 1.047 Phase annealing cycle: 7 Beta = 0.13141 Ralpha 0.705 0.153 0.036 0.463 0.148 0.414 0.304 0.172 0.036 0.281 0.377 0.268 0.605 0.134 0.388 0.059 0.193 0.428 0.284 0.060 Nqual -0.279-0.499-0.993-0.566-0.443-0.443-0.362-0.714-0.993-0.486 0.166-0.460-0.355-0.597-0.566-0.956-0.539-0.662-0.413-0.959 Mabs 0.557 0.863 1.196 0.630 0.868 0.657 0.714 0.835 1.196 0.731 0.679 0.740 0.581 0.889 0.667 1.050 0.819 0.654 0.733 1.050 Phase annealing cycle: 8 Beta = 0.14602 Ralpha 0.660 0.143 0.036 0.453 0.150 0.406 0.278 0.177 0.036 0.272 0.370 0.259 0.596 0.135 0.322 0.063 0.189 0.436 0.277 0.064 Nqual -0.240-0.439-0.993-0.589-0.444-0.466-0.530-0.739-0.993-0.438 0.233-0.489-0.466-0.575-0.603-0.950-0.494-0.684-0.504-0.949 Mabs 0.569 0.873 1.196 0.635 0.868 0.659 0.720 0.830 1.196 0.739 0.682 0.745 0.584 0.885 0.705 1.048 0.821 0.650 0.735 1.047 Phase annealing cycle: 9 Beta = 0.16224 Ralpha 0.591 0.144 0.036 0.450 0.150 0.398 0.221 0.174 0.036 0.252 0.357 0.263 0.602 0.133 0.303 0.063 0.189 0.440 0.259 0.061 Nqual -0.244-0.480-0.993-0.561-0.444-0.544-0.367-0.736-0.993-0.394 0.227-0.504-0.514-0.559-0.680-0.954-0.528-0.773-0.562-0.962 Mabs 0.586 0.868 1.196 0.639 0.868 0.662 0.767 0.833 1.196 0.752 0.688 0.742 0.583 0.893 0.719 1.048 0.819 0.650 0.746 1.050 Phase annealing cycle: 10 Beta = 0.18027 Ralpha 0.565 0.142 0.036 0.456 0.150 0.349 0.216 0.174 0.036 0.246 0.368 0.262 0.606 0.135 0.294 0.064 0.188 0.447 0.254 0.064 Nqual -0.188-0.534-0.993-0.559-0.444-0.558-0.519-0.746-0.993-0.425 0.233-0.512-0.477-0.550-0.754-0.961-0.511-0.781-0.550-0.961 Mabs 0.593 0.868 1.196 0.636 0.868 0.684 0.767 0.834 1.196 0.754 0.685 0.742 0.581 0.892 0.722 1.046 0.822 0.646 0.749 1.046 Phase refinement cycle: 1 Ralpha 4.335 1.377 0.297 2.954 1.160 2.683 2.046 1.679 0.297 2.280 2.506 2.081 4.080 1.060 2.410 0.568 1.458 2.793 1.913 0.571 Nqual -0.171-0.595-0.986-0.478-0.425-0.532-0.442-0.761-0.986-0.525 0.295-0.519-0.313-0.508-0.716-0.944-0.433-0.756-0.531-0.943 Mabs 0.303 0.452 0.667 0.348 0.479 0.362 0.397 0.424 0.667 0.381 0.368 0.395 0.307 0.493 0.374 0.583 0.445 0.353 0.405 0.582 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 1.105 -0.310 0.353 0.483 1.515 ----- -+--+ +++-+ -++++ +++++ ----+ ---+- ----+ --+-- +++++ +-+++ -++-- +-++- 810089. 0.299 -0.624 0.414 0.722 0.405 -++-+ --+++ -+--- -++++ ++-++ --++- ---+- -+--+ +-+-+ -++++ ++++- ++--- ++++- 1953293. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1377857. 0.622 -0.792 0.101 0.582 0.647 --++- -++++ +---- +-+-+ +---+ -+--- +-+-- +++-+ -++-+ -+-++ +-+-+ -+-+- ++++- 597829. 0.223 -0.412 0.379 0.786 0.513 -+-+- --+-+ -+++- +-++- -+++- ++++- +--+- ----+ ---++ +-++- -++-+ ++-++ -+--+ 891993. 0.626 -0.673 0.305 0.579 0.703 -+--+ +++-- +--+- --+-- ----- --+-- --++- +---+ ++-++ -+-++ --++- -++++ -+--- 265661. 0.510 -0.578 0.461 0.617 0.649 --+-+ +++-+ +-++- --+++ ++--- -+-++ +--++ +---- --+-+ -+--+ ---++ ++-++ +--+- 1328305. 0.477 -0.891 0.043 0.636 0.480 -+-++ -++-- --+-+ ++-+- +---- ++--+ --+-- ++-+- -+-+- +-+-- +-+-+ +-+++ +--+- 350069. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1750345. 0.578 -0.675 -0.089 0.593 0.654 --+-+ -+-++ +---- ++-+- ---+- +-+++ ++-++ ---+- -++-+ ---++ -+--- +++-+ ----- 363117. 0.542 0.224 0.161 0.613 1.921 -++-+ ----- --+-+ ----+ +---+ --+++ ++-+- +-+-+ ++++- +---+ +--+- ---+- --++- 1815585. 0.452 -0.654 0.046 0.638 0.540 --++- +++-- +-+-- +++-+ --+-+ +--+- ---++ +---- +-+++ --+-- +---- ++--- -+-+- 689317. 0.981 -0.331 0.390 0.502 1.365 ----+ -++++ +--+- --+-+ ----- -+--+ ---+- --+-+ ++--+ ---++ --+++ -+-++ +++-- 1349433. 0.197 -0.600 -0.056 0.814 0.320 +++-- -+--- --+-+ +-+-- -+--+ +++++ ----+ +-+-+ -+++- +--+- -+-+- ---+- --++- 455709. 0.562 -0.822 0.134 0.597 0.579 -++-+ +---- -+-+- ++--- ++--+ ----- ---++ -+++- +-+-+ ++--+ +-+-- ++--- ++--+ 181393. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 906965. 0.270 -0.569 0.354 0.745 0.415 -+-++ -+--- --+++ ---++ +--++ --+++ ++-++ --+-+ ++--- +---- -+++- -+-++ -+++- 340521. 0.666 -0.863 0.048 0.570 0.673 -+-+- +---+ -+--- -+--+ +-+-- -++-- -+-++ -++++ ++-++ ++-+- ---+- +-+-+ -+-++ 1702605. 0.428 -0.664 0.245 0.651 0.510 -+-+- --+-+ -+-+- +-++- -+++- ++++- +--+- ----+ --+++ +-++- -+--+ -+-++ +---- 124417. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 622085. 0.250 -0.698 0.399 0.752 0.313 ----+ -+-+- +--+- -++-+ -+-++ ++--- -+-+- ----+ ++--+ +---+ -++-- ---++ ++-++ 1013273. 0.731 -0.121 0.409 0.551 1.419 ----+ +++-- +-++- -++-- ++--- -+++- ---+- --+-+ --+++ ++--+ ---++ +++-+ +-++- 872061. 0.750 -0.711 0.161 0.548 0.807 -+--+ +---- -++-- ---++ ----+ +-+-+ ++-++ +++-- ++--- +--++ +--+- --+-- +-+-- 166001. 0.503 -0.682 0.390 0.616 0.575 -+++- ++-+- --+++ --+-- -+++- -+--+ +++-+ ---++ +-+-- -+++- ++-+- -++-+ ----+ 830005. 0.337 -0.734 -0.005 0.706 0.384 -+-+- --+++ -+--- ----- --+-- ++--+ +--++ --++- --+++ +-++- -++++ -+--+ --+++ 2052873. 0.329 -0.635 0.331 0.705 0.428 --+++ --+-+ +++-+ --+++ ---+- ++--+ +--++ ----+ +-+-- -+++- +++-- +-++- --+++ 1875757. 0.223 -0.412 0.379 0.786 0.513 -+-+- --+-+ -+++- +-++- -+++- ++++- +--+- ----+ ---++ +-++- -++-+ ++-++ -+--+ 990177. 0.521 -0.794 0.189 0.614 0.545 +--++ +--+- +++-+ -+++- -++-+ -+--+ ++--+ +---+ +++-- ---++ -++++ ++-+- ++--+ 756581. 0.431 -0.525 0.410 0.649 0.611 -++-+ +++++ --+++ --+-+ -+--- -++-+ +--+- +---- +-+-- -++-+ ---+- ++--+ +---+ 1685753. 0.741 -0.135 0.260 0.551 1.405 -+++- ++--+ --+++ ----+ +++-+ +++-+ +++-- --+-+ +-+-- -++++ -+--+ ----+ +--++ 40157. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 200785. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1035749. 0.255 -0.632 0.232 0.752 0.355 ----+ -+-+- +--+- -+-++ -+-+- ++--- -+-+- --+-+ ++--+ +---+ -++-- ---++ ++-++ 1065297. 0.606 -0.338 0.328 0.584 0.980 ----- +-++- +++-+ -+--- +-++- -++-- --+-- +++++ -+--- +---+ ++-++ +-+-+ +-+++ 93977. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 60721. 0.419 -0.762 0.095 0.655 0.455 -+++- +-+-- -+-+- ++--- -+++- -++-+ +++-- ----+ -++-+ -+-+- ++++- --+++ --++- 170201. 0.445 -0.886 0.377 0.640 0.449 -++-- ++-+- --+++ -++-+ +++++ ---+- -+--+ -++++ +-++- -++++ ++-+- -+++- +++++ 1518025. 0.427 -0.669 0.077 0.650 0.506 ----+ -+-+- +--+- -+-+- -+-+- ++--+ -+-+- --+-+ ++-++ ++--+ -++-- --+-+ +++++ 1466601. 0.670 -0.312 0.636 0.566 1.077 -+--+ --+-- -+++- -+++- +--++ -+--+ +--++ -++-+ +---+ +---+ ++-+- ++-+- +--++ 1542353. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 872901. 0.431 -0.925 -0.282 0.650 0.431 +++++ ----+ -+--- ++--- ++--- ----- +--+- -+++- -++-+ -+--+ +-++- ++--- +++-+ 851005. 0.386 -0.849 0.281 0.666 0.396 -++-- ++-+- --+++ --+-- -++++ ---+- +++-+ ++-+- +-++- -++++ ++-+- -+++- -++++ 70301. 0.264 -0.676 0.585 0.750 0.339 -++-+ --++- -++-- -++++ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++--- ++++- 1696517. 0.414 -0.878 0.430 0.656 0.419 -++-- ++-+- --+++ --+-- -++++ ---+- +++-+ +--+- +-+-- -++++ -+-+- -+++- -++++ 351505. 0.498 -0.808 -0.034 0.622 0.518 ++--+ --++- -+-+- ++++- +-+++ -+--+ +-+++ -+++- ----+ +++-- ++-+- -+--- ----- 727901. 0.206 -0.641 -0.145 0.802 0.302 +---+ +++-+ +---- +-+-- +++-- --+-+ +--+- ++-+- ----+ +-+++ +-+-+ --+++ +--++ 854997. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1995085. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 887205. 0.223 -0.412 0.379 0.786 0.513 -+-+- --+-+ -+++- +-++- -+++- ++++- +--+- ----+ ---++ +-++- -++-+ ++-++ -+--+ 1447645. 0.651 -0.828 -0.331 0.576 0.666 +-+-- -+++- +--+- ++-++ --++- +--++ -++++ --+-+ -++++ --+-- -+-+- ----+ +---+ 697705. 0.585 -0.783 0.245 0.591 0.613 ----+ -++++ +---- -++-- -+--- +++-- -+-++ ----+ ++--+ --+++ --++- --+++ -+--- 1821593. 0.544 -0.874 0.064 0.608 0.550 ----+ +---- ++-+- +-+++ ++--- +---- +++-+ ++++- ----+ +-++- ----+ +-+-+ ++--+ 82133. 0.271 -0.562 0.354 0.743 0.422 -+-++ -+--- --+++ ---++ +--++ --+++ ++-++ --+-+ ++--- +---- -+++- -+-++ -+++- 600553. 0.510 -0.578 0.461 0.617 0.649 --+-+ +++-+ +-++- --+++ ++--- -+-++ +--++ +---- --+-+ -+--+ ---++ ++-++ +--+- 1208605. 0.242 -0.641 0.232 0.761 0.338 ----+ -+-+- +--+- -+-++ -+-+- ++--- -+-+- --+-+ ++--+ +---+ -++-- ---++ ++-++ 1955161. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1415041. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 333761. 0.444 -0.893 0.375 0.641 0.447 -++-- ++-+- --+++ -++-+ +++++ ---+- -+--+ -++++ +-++- +++++ ++-+- -+++- ++++- 1495753. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1499633. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1968253. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1940833. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1482665. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1742241. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1379033. 0.412 -0.825 0.093 0.659 0.428 ----+ +---- ++-+- +-+++ ++--- +---- +++-+ ++++- ----+ +-++- +---+ +---+ ++--+ 1942353. 0.439 -0.869 0.409 0.641 0.446 -++-- ++-+- --+++ -++-+ +++++ ---+- -++-+ -++++ --++- -++++ -+--+ -+++- ++++- 1534273. 0.263 -0.696 0.621 0.746 0.327 -++-+ --++- -++-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++-+- ++++- 1308801. 0.431 -0.854 0.334 0.645 0.441 -++-- ++-+- --+++ -++-- +++++ ---+- +++-+ ++-+- +-++- -++++ ++-+- -+++- -+-++ 1000441. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 2060581. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 412661. 0.407 -0.892 0.330 0.657 0.410 -++-- ++-+- --+++ --+-- +++++ ---+- +++-+ ++-+- +-++- -++++ ++-+- -+++- -++++ 1073433. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 2063305. 0.511 -0.700 0.519 0.617 0.574 -++-+ +++-+ +-++- --+++ ++--- -+-++ +--++ +--+- --+-+ -++-+ ---+- ++--- +---+ 807901. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 140397. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1250977. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1182877. 0.244 -0.657 0.232 0.760 0.330 ----+ -+-+- +--+- -+-++ -+-+- ++--- -+-+- --+-+ ++--+ +---+ -++-- ---++ ++-++ 1621645. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1100621. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 324329. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 2029093. 0.251 -0.722 0.563 0.757 0.303 -++-+ --++- -++-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++-+- ++++- 2068701. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1974321. 0.423 -0.552 0.087 0.649 0.581 ----+ -+-+- +-++- -+-++ -+-+- ++--+ -+-+- --+-+ ++-++ ++--+ --+-- --+-+ ++-++ 897861. 0.308 -0.867 0.548 0.718 0.315 -++-- --++- --+-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++++- ++++- 991073. 0.506 -0.694 0.498 0.618 0.571 --+-+ +++-+ +-++- --+++ ++--- -+-++ +--++ +---- --+-+ -+--+ ---++ ++--+ +--+- 760785. 0.251 -0.722 0.563 0.757 0.303 -++-+ --++- -++-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++-+- ++++- 1541353. 0.414 -0.746 0.225 0.658 0.455 ---++ ++-+- +-+-+ +-+-+ ++--- ---++ ++--- -+-++ ++--- +--+- ++-+- -+--- ----- 135421. 0.471 -0.639 0.071 0.627 0.568 ----+ +--+- +++-+ ----+ ++--+ +--++ ++-+- -+--- ++--- +--++ +---- -++-- +---- 457529. 0.268 -0.672 0.563 0.746 0.345 -++-+ --++- -++-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++-+- ++++- 1923401. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 773577. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 727701. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1123529. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 637929. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 246745. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 150409. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 875533. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 661937. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1199129. 0.300 -0.572 0.288 0.719 0.442 -++-+ --+++ -+--- -++++ ++-++ --++- ---+- -+--+ +-+++ -++++ ++++- ++--- ++++- 1460981. 0.404 -0.502 0.087 0.657 0.605 ----+ -+-+- +-++- -+-++ -+-+- ++--+ -+-+- --+-+ ++-++ ++--+ --+-- --+-+ ++-++ 500389. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 400249. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 367553. 0.379 -0.842 0.281 0.668 0.391 -++-- ++-+- --+++ --+-- -++++ ---+- +++-+ ++-+- +-++- -++++ ++-+- -+++- -++++ 434657. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1517285. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 156957. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 882437. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1796629. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1954381. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 625029. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 872941. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1854209. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1293621. 0.403 -0.851 -0.166 0.663 0.413 +++++ -++-+ --+-+ +-+-- +++-- +---+ -+++- ---+- -+++- +---+ ---+- +++-+ +++-+ 1428857. 0.488 -0.810 -0.391 0.629 0.508 +-+-+ -+-+- +---- ++-+- --++- +-+++ -++++ --+++ -++++ ++-+- -+--- +++-+ ----+ 1963493. 0.471 -0.639 0.071 0.627 0.568 ----+ +--+- +++-+ ----+ ++--+ +--++ ++-+- -+--- ++--- +--++ +---- -++-- +---- 1165513. 0.251 -0.722 0.563 0.757 0.303 -++-+ --++- -++-- -++-+ ++-++ --++- ---+- -++-+ +-+-- -++++ ++++- ++-+- ++++- 1721625. 0.087 -0.976 0.253 0.951 0.087 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 96809. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1868025. 0.365 -0.882 0.254 0.681 0.369 ----- +-+++ +++-+ -+--- ++++- -++-- --+-+ +-++- -+--- +---+ ++-++ +--++ ++++- 1063857. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1826241. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 422541. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 797529. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1487077. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 477149. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1975137. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 973853. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1499113. 0.037 -0.995 0.556 1.107 0.037* --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1134545. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1071013. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1106961. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 584233. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 2022913. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 151529. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 421569. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 437537. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 452665. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1999989. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 724129. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1879221. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 682381. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 469745. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1359689. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1632849. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 765277. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 970277. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1174333. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 660433. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 213721. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 72605. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 451269. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1882673. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1096165. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1991045. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1898541. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 966085. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1865169. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1131265. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 485897. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 154773. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1190185. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 1327089. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 164845. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 565453. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 293445. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 819109. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 1605897. 0.086 -0.975 0.253 0.952 0.086 -+--- -++-+ --+++ ---+- --+-+ ----- +-+-- +--+- ++--- +--++ --++- +-+-- +++-- 2040541. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 945365. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ 267677. 0.037 -0.995 0.556 1.107 0.037 --+-- ----- +++-+ --++- +-+-- ++++- +++-- ++++- +-+-- -++-+ +-+-- -+--+ +++-+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 66 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 41 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 3 0.300 - 0.320 15 0.320 - 0.340 13 0.340 - 0.360 10 0.360 - 0.380 4 0.380 - 0.400 10 0.400 - 0.420 10 0.420 - 0.440 5 0.440 - 0.460 16 0.460 - 0.480 4 0.480 - 0.500 3 0.500 - 0.520 11 0.520 - 0.540 3 0.540 - 0.560 6 0.560 - 0.580 7 0.580 - 0.600 1 0.600 - 9.999 28 256. Phase sets refined - best is code 1499113. with CFOM = 0.0366 1.5 seconds CPU time Tangent expanded to 1909 out of 1909 E greater than 1.200 Highest memory used = 7772 / 11167 0.2 seconds CPU time FMAP and GRID set by program FMAP 8 1 36 GRID -1.515 -2 -1 1.515 2 1 E-Fourier for 2006SRC0702 in P2(1)/c Maximum = 235.43, minimum = -44.67 highest memory used = 9052 / 37377 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.1196 0.2004 0.2562 1.0000 235.4 CL2 0.2418 0.8011 0.1696 1.0000 229.4 CL3 0.1344 0.3994 0.3343 1.0000 228.0 CL4 0.3590 0.6342 0.1903 1.0000 220.6 CL5 0.1198 0.8006 0.1787 1.0000 220.0 CL6 0.3903 0.8286 0.2706 1.0000 216.1 CL7 0.2608 0.2457 0.3560 1.0000 213.0 CL8 0.4237 0.5980 0.0980 1.0000 211.4 CL9 0.4296 0.8639 0.3862 1.0000 208.0 CL10 0.0824 0.1560 0.1396 1.0000 205.4 CL11 0.3857 0.2532 0.3562 1.0000 205.1 P12 0.3440 0.4839 0.2335 1.0000 198.9 P13 0.0708 0.4202 0.4289 1.0000 197.6 P14 0.1325 0.5475 0.2865 1.0000 176.9 Peak list optimization RE = 0.123 for 38 surviving atoms and 1909 E-values Highest memory used = 1867 / 17181 0.2 seconds CPU time E-Fourier for 2006SRC0702 in P2(1)/c Maximum = 233.94, minimum = -47.88 highest memory used = 9164 / 37377 0.1 seconds CPU time Peak list optimization RE = 0.141 for 44 surviving atoms and 1909 E-values Highest memory used = 1979 / 17181 0.1 seconds CPU time E-Fourier for 2006SRC0702 in P2(1)/c Maximum = 236.42, minimum = -39.28 highest memory used = 9164 / 37377 0.1 seconds CPU time Molecule 1 scale 0.425 inches = 1.078 cm per Angstrom CL11 CL9 P12 P14 49 42 60 26 33 6 **4 **8 5735 13 32 CL11 33 CL9 CL6 53 45 54 CL9 33 10 48 C**5 25 ** 4 49 50 1 47 32 14 23 34 CL5 P13 22 31 1115 38 36 35 40 1836 27 CL10 30 P14 37 20 P13 P12 21 CL3 56 50 52 CL11 51 44 28 CL7 5 58 2 CL5 47 41 16 6029 55 49 7 CL1 8 12 32 3 39 46 17 CL10 52 9 37 19 P14 27 36 58 24 46 P13 52 32 P13 CL5 P13 CL10 P14 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.1196 0.2004 0.2562 1.000 2.03 0 CL3 2.741 0 CL7 2.629 61.2 0 CL10 1.997 133.2 139.0 0 3 1.591 109.9 102.8 104.2 0 5 1.642 32.1 93.1 107.0 107.9 0 7 1.571 91.1 35.3 105.2 111.6 119.7 0 9 2.660 125.2 88.3 100.3 30.0 135.6 84.6 0 21 3.139 29.8 31.5 144.9 110.9 61.6 62.6 110.4 0 37 1.970 133.0 133.9 70.1 34.5 113.1 125.4 46.2 144.7 0 39 1.154 132.5 77.2 68.1 100.3 151.6 42.9 71.5 105.4 92.0 0 44 1.712 12.5 63.7 122.4 122.1 31.2 88.6 137.0 33.0 141.4 126.5 0 51 2.022 41.8 23.9 134.8 119.3 72.0 49.3 111.1 14.6 153.7 91.6 41.2 CL2 0. 0.2418 0.6989 0.6696 1.000 1.86 0 CL4 2.748 0 CL5 1.976 130.3 0 CL6 2.691 60.1 137.2 0 1 1.619 112.4 105.3 105.2 0 6 3.144 27.9 140.4 32.3 114.3 0 10 1.639 88.8 108.5 32.0 109.0 61.4 0 13 1.600 31.0 106.9 91.0 108.4 58.7 118.0 0 15 2.714 122.8 105.7 88.5 27.7 110.4 83.1 131.7 0 25 2.164 116.1 32.7 165.3 89.3 141.4 141.2 85.7 104.3 0 31 3.245 120.3 105.9 65.6 60.5 95.9 51.0 147.2 33.0 122.6 0 35 1.913 56.0 74.4 96.7 144.4 72.1 104.5 42.5 172.0 71.3 154.9 0 43 2.774 84.3 119.1 24.6 101.2 56.4 11.2 114.9 77.1 151.6 47.2 110.0 0 48 1.162 73.0 142.9 21.1 85.0 47.9 36.2 103.1 67.6 170.7 48.1 117.3 0 53 2.065 41.9 154.0 22.2 99.4 18.3 54.2 72.4 92.2 157.9 79.0 90.4 0 54 1.146 67.2 92.3 123.5 76.9 94.1 155.3 40.2 104.5 60.6 136.6 67.6 CL3 0. 0.1344 0.3994 0.3343 1.000 1.91 0 CL1 2.741 0 CL7 2.734 57.4 0 P13 2.011 117.5 115.9 0 P14 1.968 128.9 130.1 102.7 0 5 1.607 32.9 90.1 108.4 106.9 0 7 3.185 29.5 30.7 130.3 127.0 60.7 0 21 1.559 89.4 32.1 106.3 109.2 121.7 61.1 0 30 1.893 133.2 84.1 53.7 95.5 154.6 114.4 58.5 0 44 1.131 19.1 62.0 134.7 110.7 33.1 31.4 91.0 145.5 0 51 1.825 47.5 17.4 131.7 121.4 78.4 18.0 43.8 100.2 47.2 CL4 0. 0.3590 0.8658 0.6903 1.000 2.55 0 CL2 2.748 0 CL6 2.723 58.9 0 CL8 2.022 119.1 118.8 0 P12 1.994 127.4 130.4 100.0 0 6 1.470 91.2 32.6 108.9 108.8 0 10 3.170 31.1 29.6 131.4 128.6 60.6 0 13 1.604 30.9 89.8 107.9 107.2 121.8 61.1 0 26 1.167 120.1 150.2 32.4 76.0 137.5 148.2 94.7 0 35 2.310 43.4 87.0 136.8 84.1 110.3 59.3 33.2 112.2 0 42 2.125 89.8 46.3 135.5 84.6 32.0 61.0 112.8 150.1 87.6 0 48 2.653 24.8 36.0 116.1 142.9 68.5 16.5 55.2 132.4 64.2 75.8 0 53 1.835 48.7 16.8 109.7 146.2 46.7 26.3 79.1 137.5 85.1 63.0 24.0 0 54 2.534 24.6 82.2 102.3 120.2 114.8 55.7 13.0 96.0 43.8 113.4 46.4 0 57 1.182 106.5 58.1 67.7 120.9 41.6 85.5 131.8 98.6 144.8 72.1 82.7 0 60 1.753 131.6 79.3 59.4 97.5 53.5 108.5 154.2 84.1 163.3 76.0 107.6 CL5 0. 0.1198 0.6994 0.6787 1.000 1.02 0 CL2 1.976 0 25 1.179 82.5 0 50 1.181 104.8 81.2 11 P13 3.578 136.8 78.7 34.2 17 P14 3.552 93.6 92.2 159.4 125.4 21 32 3.085 119.7 140.0 119.0 99.0 56.3 CL6 0. 0.3903 0.6714 0.7706 1.000 2.66 0 CL2 2.691 0 CL4 2.723 61.0 0 CL9 1.961 138.0 132.1 0 4 1.565 103.4 108.2 106.4 0 6 1.682 88.8 28.1 109.3 107.4 0 10 1.565 33.7 91.2 107.1 109.6 116.6 0 13 3.155 30.5 30.6 144.2 109.4 58.4 61.6 0 14 2.701 88.2 120.8 105.2 27.8 131.0 84.1 107.0 0 31 3.248 65.4 121.0 104.0 62.3 146.7 50.4 93.7 34.8 0 42 1.985 94.5 50.8 81.5 139.4 36.2 105.4 70.6 166.6 155.8 0 43 1.168 81.6 141.1 69.9 89.5 162.2 49.9 111.3 64.0 38.7 129.4 0 45 1.160 143.0 110.8 76.1 41.9 91.2 147.6 132.9 64.4 97.2 107.0 105.4 0 48 1.661 14.6 69.7 142.0 89.7 97.7 35.2 40.6 73.7 53.2 108.4 76.3 0 53 1.102 45.0 28.7 160.8 88.0 53.2 78.7 24.1 93.5 93.8 79.3 123.9 0 57 2.325 81.5 25.6 127.2 89.4 21.5 114.4 52.8 110.2 127.4 57.4 162.3 0 59 1.186 112.8 154.3 70.6 46.9 148.4 92.4 139.0 34.6 47.4 150.4 49.2 0 60 2.952 93.8 35.7 115.8 88.2 19.2 126.3 64.7 112.6 136.1 54.2 174.3 CL7 0. 0.2608 0.2457 0.3560 1.000 2.76 0 CL1 2.629 0 CL3 2.734 61.4 0 CL11 1.994 140.0 133.2 0 2 1.521 100.3 107.3 106.4 0 5 3.174 31.1 30.4 145.8 107.8 0 7 1.624 34.0 90.2 107.4 110.2 61.0 0 12 2.620 90.0 123.5 100.6 26.7 110.3 88.0 0 21 1.639 91.7 30.4 108.0 106.9 60.6 117.4 132.3 0 28 1.140 148.6 149.0 26.7 79.8 172.4 116.2 76.0 118.6 0 30 3.161 94.4 36.6 115.9 87.1 65.2 126.2 112.5 19.8 116.9 0 39 2.628 25.4 85.0 117.3 103.3 54.8 10.3 83.6 114.1 123.6 119.6 0 41 2.032 121.0 161.6 32.1 90.4 147.6 87.9 74.6 140.0 28.4 144.3 95.6 0 44 2.419 39.4 24.4 137.3 115.6 10.3 65.8 120.4 53.1 163.5 60.9 61.1 0 51 1.131 46.4 28.8 123.9 128.8 22.7 65.9 132.8 51.5 150.3 64.0 63.7 0 55 2.556 110.6 144.6 76.8 37.6 134.2 98.2 24.1 139.3 51.9 121.0 97.4 0 56 2.721 127.5 102.1 89.2 33.1 119.8 143.3 56.3 86.3 67.0 69.1 136.2 CL8 0. 0.4237 0.9020 0.5980 1.000 3.15 0 CL4 2.022 0 26 1.210 31.1 0 33 1.182 136.4 105.6 0 47 2.060 132.5 153.8 83.2 0 49 1.166 105.1 116.4 89.8 37.8 0 57 1.916 34.8 65.0 160.1 98.5 80.0 0 60 1.886 53.2 77.3 138.6 80.0 54.9 25.7 CL9 0. 0.4296 0.6361 0.8862 1.000 2.71 0 CL6 1.961 0 43 1.906 35.1 0 45 2.024 33.8 56.1 0 59 1.925 35.5 29.6 33.1 22 33 3.071 124.8 116.0 93.6 94.0 23 33 3.066 156.7 122.1 153.7 131.2 62.6 31 47 3.100 111.8 83.9 98.9 77.1 42.8 56.3 33 49 2.903 100.4 84.1 77.8 65.6 32.1 75.9 25.6 CL10 0. 0.0824 0.1560 0.1396 1.000 2.02 0 CL1 1.997 0 27 1.190 111.8 0 36 1.116 152.9 47.5 0 39 1.897 34.4 98.3 121.9 14 P13 3.579 165.8 72.8 25.9 133.3 20 32 2.766 85.2 105.2 114.9 119.5 106.9 29 46 2.871 119.2 108.4 86.9 150.0 69.7 40.6 36 52 2.603 138.5 101.9 68.6 158.3 48.3 62.4 22.1 CL11 0. 0.3857 0.2532 0.3562 1.000 3.60 0 CL7 1.994 0 28 1.101 27.7 0 29 1.575 92.3 93.4 0 41 1.113 75.8 63.3 37.3 0 55 2.859 60.5 35.2 76.7 39.5 10 P12 3.468 86.5 113.0 103.7 134.1 146.8 30 47 2.128 112.1 86.4 70.5 50.7 51.8 160.3 32 49 2.893 128.8 107.6 56.0 54.3 72.6 135.7 25.7 38 60 3.027 142.2 132.5 50.3 70.1 99.8 105.6 55.8 30.1 P12 0. 0.3440 1.0161 0.7335 1.000 2.31 0 CL4 1.994 0 26 2.053 33.5 0 35 2.892 52.6 71.2 0 49 3.326 50.9 34.9 101.7 9 CL11 3.468 158.6 150.0 138.3 119.3 17 P14 3.700 93.3 110.6 41.5 143.1 97.4 P13 0. 0.0708 0.4202 0.4289 1.000 1.28 0 CL3 2.011 0 30 1.765 59.7 0 38 3.150 87.1 27.5 0 58 3.323 100.2 103.0 97.1 1 CL5 3.578 93.2 151.4 167.9 70.9 7 CL10 3.579 140.3 91.6 66.5 57.2 106.6 18 27 2.799 103.5 128.8 129.3 128.2 62.4 116.2 25 36 3.162 118.5 128.1 119.5 126.0 70.8 100.6 16.6 26 36 2.622 145.9 90.8 64.1 67.7 111.1 10.7 108.9 92.7 34 50 2.684 103.3 163.1 169.4 79.4 14.3 103.5 50.6 57.2 105.4 35 52 2.680 126.0 123.9 107.4 28.3 62.8 46.4 105.4 99.2 54.5 64.9 P14 0. 0.1325 0.5475 0.2865 1.000 1.94 0 CL3 1.968 2 CL5 3.552 173.5 10 P12 3.700 86.9 92.6 19 32 3.156 130.2 54.4 129.0 24 35 2.455 137.9 41.2 51.3 87.6 27 37 2.682 100.5 77.1 153.2 63.9 114.7 1 88. 0.2491 0.6242 0.5900 1.000 2.09 0 CL2 1.619 0 15 1.485 121.9 0 38 2.025 149.6 31.1 0 48 1.909 37.3 94.7 125.5 0 54 1.758 39.4 161.1 166.6 67.7 2 83. 0.2484 0.1765 0.4298 1.000 2.55 0 CL7 1.521 0 12 1.434 124.9 0 28 1.732 40.4 109.6 0 55 1.639 107.9 40.6 75.2 0 56 1.668 117.1 108.5 94.9 91.1 3 81. 0.0739 0.1149 0.3075 1.000 1.65 0 CL1 1.591 0 9 1.509 118.2 0 37 1.116 91.7 93.2 4 79. 0.4428 0.5974 0.7196 1.000 3.14 0 CL6 1.565 0 14 1.505 123.2 0 43 1.945 36.9 88.5 0 45 1.046 47.8 144.9 69.2 0 53 1.883 35.8 122.7 63.1 71.6 0 59 1.150 48.9 87.4 22.0 61.7 81.6 5 68. 0.0788 0.3220 0.2675 1.000 1.69 0 CL1 1.642 0 CL3 1.607 115.0 0 CL7 3.174 55.8 59.5 0 44 0.903 78.7 43.1 28.5 6 65. 0.4146 0.8027 0.7531 1.000 2.82 0 CL2 3.144 0 CL4 1.470 60.9 0 CL6 1.682 58.9 119.4 0 42 1.174 95.9 106.4 86.1 0 53 1.351 28.7 81.0 40.8 111.1 0 57 0.978 89.6 53.3 119.5 152.3 86.2 0 60 1.472 122.5 73.1 138.7 130.6 117.4 33.3 7 65. 0.2186 0.1851 0.2718 1.000 2.67 0 CL1 1.571 0 CL3 3.185 59.4 0 CL7 1.624 110.8 59.1 0 39 1.070 47.3 105.6 154.0 0 51 1.555 80.6 21.3 41.6 126.7 8 62. 0.1064 0.0577 0.4779 1.000 1.55 0 16 1.553 0 17 1.554 114.7 0 58 1.513 93.2 142.7 9 60. 0.1174 0.0068 0.3301 1.000 1.93 0 CL1 2.660 0 3 1.509 31.8 0 17 1.562 115.6 113.0 0 37 1.926 47.6 35.4 146.3 10 59. 0.2942 0.6392 0.7513 1.000 2.07 0 CL2 1.639 0 CL4 3.170 60.1 0 CL6 1.565 114.2 59.2 0 43 1.209 153.5 106.8 47.7 0 48 0.981 44.3 50.3 77.7 109.2 0 53 1.729 75.5 28.1 38.7 84.0 43.9 0 59 2.003 132.3 92.6 36.3 21.3 88.0 66.5 11 58. 0.3675 0.4902 0.6001 1.000 2.91 0 14 1.518 0 15 1.561 111.3 0 18 1.546 102.7 106.3 0 23 1.524 113.6 115.0 106.8 0 40 1.092 120.6 63.6 42.8 121.5 12 58. 0.2495 0.0590 0.4321 1.000 2.60 0 CL7 2.620 0 2 1.434 28.4 0 17 1.526 117.7 116.1 0 55 1.083 74.6 80.0 163.6 13 56. 0.2667 0.8223 0.6505 1.000 2.02 0 CL2 1.600 0 CL4 1.604 118.1 0 CL6 3.155 58.5 59.7 0 35 1.307 81.6 104.6 93.1 0 54 1.037 45.6 146.6 98.2 101.1 14 55. 0.4137 0.4858 0.6877 1.000 3.05 0 CL6 2.701 0 4 1.505 29.0 0 11 1.518 111.6 112.1 0 31 1.853 89.0 117.6 75.2 0 59 1.852 21.4 38.3 131.9 88.9 15 54. 0.2699 0.5055 0.5971 1.000 2.26 0 CL2 2.714 0 1 1.485 30.4 0 11 1.561 108.9 109.1 0 31 1.768 90.2 120.3 76.8 0 38 1.074 131.4 103.5 100.0 134.9 0 40 1.453 151.0 143.3 42.3 80.6 69.4 16 53. 0.1401 0.0463 0.5710 1.000 1.59 0 8 1.553 17 52. 0.1630 0.0026 0.4211 1.000 2.06 0 8 1.554 0 9 1.562 110.0 0 12 1.526 109.5 111.9 0 19 1.517 113.1 106.7 105.6 18 51. 0.3799 0.3728 0.5686 1.000 3.09 0 11 1.546 0 20 1.547 117.8 0 40 1.052 44.9 93.5 19 49. 0.1813 -0.1173 0.4413 1.000 2.18 0 17 1.517 0 24 1.504 115.2 20 48. 0.3483 0.2759 0.6162 1.000 2.82 0 18 1.547 0 40 1.923 33.1 0 56 1.791 89.6 89.1 21 47. 0.2274 0.3697 0.3724 1.000 2.46 0 CL1 3.139 0 CL3 1.559 60.8 0 CL7 1.639 56.9 117.5 0 30 1.713 120.2 70.5 141.2 0 44 1.942 28.7 35.6 84.5 104.7 0 51 1.287 23.4 79.1 43.4 143.6 43.6 22 41. 0.3649 0.5773 0.4567 1.000 3.15 0 23 1.519 0 34 1.213 43.7 23 39. 0.4080 0.5682 0.5454 1.000 3.26 0 11 1.524 0 22 1.519 116.6 0 34 1.057 138.9 52.5 24 36. 0.1045 -0.1864 0.4476 1.000 1.67 0 19 1.504 0 32 1.746 106.3 0 46 1.082 163.7 84.3 25 32. 0.1140 0.7441 0.6148 1.000 1.10 0 CL2 2.164 0 CL5 1.179 64.8 0 50 1.536 85.2 49.4 0 54 1.888 31.9 95.7 112.3 26 30. 0.3665 0.9235 0.6355 1.000 2.69 0 CL4 1.167 0 CL8 1.210 116.6 0 P12 2.053 70.5 139.8 0 33 1.906 152.7 36.7 123.9 0 49 2.020 105.2 31.1 109.5 49.8 0 57 1.781 41.0 77.1 93.2 111.8 65.4 0 60 2.004 60.5 66.6 88.1 94.9 45.2 25.0 27 28. 0.0616 0.0623 0.1341 1.000 1.93 0 CL10 1.190 0 36 0.932 62.1 28 27. 0.3296 0.2235 0.3807 1.000 3.18 0 CL7 1.140 0 CL11 1.101 125.6 0 2 1.732 59.8 173.6 0 29 1.974 109.7 52.8 130.5 0 41 1.162 123.9 58.8 122.1 19.9 29 27. 0.3827 0.1564 0.2927 1.000 3.73 0 CL11 1.575 0 28 1.974 33.8 0 41 0.965 44.3 24.1 30 26. 0.1814 0.4433 0.4419 1.000 1.99 0 CL3 1.893 0 CL7 3.161 59.3 0 P13 1.765 66.6 106.7 0 21 1.713 50.9 18.9 111.2 0 38 1.781 167.2 109.6 125.3 116.5 31 26. 0.3029 0.4455 0.6944 1.000 2.30 0 CL2 3.245 0 CL6 3.248 49.0 0 14 1.853 90.6 56.2 0 15 1.768 56.8 92.8 89.1 32 26. 0.0647 -0.2293 0.3481 1.000 1.62 0 24 1.746 0 46 1.960 33.3 33 25. 0.4259 0.9757 0.5518 1.000 3.24 0 CL8 1.182 0 26 1.906 37.7 0 49 1.658 44.7 68.7 34 25. 0.4370 0.5651 0.4922 1.000 3.57 0 22 1.213 0 23 1.057 83.7 35 25. 0.2186 0.8432 0.7057 1.000 1.58 0 CL2 1.913 0 CL4 2.310 80.6 0 P12 2.892 123.8 43.3 0 13 1.307 55.8 42.2 77.6 0 54 1.818 35.7 74.7 111.3 34.0 36 25. 0.0767 0.0961 0.0880 1.000 2.11 0 CL10 1.116 0 27 0.932 70.4 37 24. 0.0354 0.0812 0.2506 1.000 1.51 0 CL1 1.970 0 3 1.116 53.8 0 9 1.926 86.1 51.5 38 24. 0.2472 0.4744 0.5367 1.000 2.23 0 P13 3.150 0 1 2.025 112.7 0 15 1.074 137.5 45.5 0 30 1.781 27.2 122.7 162.8 0 40 1.472 141.7 104.7 67.5 129.0 39 24. 0.1685 0.1438 0.2327 1.000 2.42 0 CL1 1.154 0 CL7 2.628 77.4 0 CL10 1.897 77.6 146.6 0 7 1.070 89.8 15.7 145.7 40 24. 0.3272 0.4223 0.5745 1.000 2.71 0 11 1.092 0 15 1.453 74.1 0 18 1.052 92.3 165.6 0 20 1.923 120.4 129.6 53.4 0 38 1.472 104.7 43.1 149.3 130.0 41 24. 0.3703 0.1645 0.3477 1.000 3.54 0 CL7 2.032 0 CL11 1.113 72.1 0 28 1.162 27.8 57.8 0 29 0.965 114.9 98.3 136.0 30 47 1.663 135.4 98.2 110.1 109.5 42 24. 0.3923 0.8223 0.8159 1.000 2.54 0 CL4 2.125 0 CL6 1.985 82.9 0 6 1.174 41.6 57.7 43 24. 0.3553 0.5934 0.7892 1.000 2.42 0 CL2 2.774 0 CL6 1.168 73.7 0 CL9 1.906 136.0 75.0 0 4 1.945 90.9 53.6 94.8 0 10 1.209 15.3 82.4 130.7 106.1 0 45 1.852 103.8 37.1 65.2 31.8 116.1 0 48 1.790 15.9 64.4 135.9 75.0 31.2 89.9 0 53 2.004 47.9 27.2 101.3 56.9 59.1 57.0 37.2 0 59 0.980 117.0 66.4 76.2 26.1 132.2 30.8 101.1 79.2 44 24. 0.1345 0.3347 0.2852 1.000 2.03 0 CL1 1.712 0 CL3 1.131 148.4 0 CL7 2.419 77.0 93.6 0 5 0.903 70.1 103.8 141.2 0 21 1.942 118.2 53.4 42.4 150.7 0 51 1.344 81.9 94.6 11.3 150.2 41.3 45 23. 0.4604 0.6449 0.7722 1.000 3.14 0 CL6 1.160 0 CL9 2.024 70.1 0 4 1.046 90.3 132.2 0 43 1.852 37.4 58.7 79.0 0 53 1.844 34.4 102.7 75.8 65.7 0 59 1.129 62.4 68.6 63.7 26.4 84.0 46 23. 0.0444 -0.2160 0.4616 1.000 1.25 0 24 1.082 0 32 1.960 62.4 0 52 1.082 157.1 130.3 47 23. 0.5495 0.8854 0.5857 1.000 4.03 0 CL8 2.060 0 49 1.344 32.1 8 CL11 2.128 116.4 110.8 28 41 1.663 129.0 106.6 31.2 48 23. 0.3066 0.6600 0.6971 1.000 2.25 0 CL2 1.162 0 CL4 2.653 82.2 0 CL6 1.661 144.4 74.3 0 1 1.909 57.7 106.6 155.2 0 10 0.981 99.5 113.2 67.1 130.5 0 43 1.790 139.1 111.6 39.3 139.8 39.6 0 53 1.228 119.5 37.3 41.6 127.0 102.5 80.9 49 22. 0.4921 0.9239 0.6300 1.000 3.54 0 CL8 1.166 0 P12 3.326 67.7 0 26 2.020 32.4 35.6 0 33 1.658 45.5 81.7 61.5 0 47 1.344 110.1 177.7 142.2 96.5 0 60 1.545 87.0 57.7 66.9 128.2 122.9 50 22. 0.0903 0.6267 0.6363 1.000 0.93 0 CL5 1.181 0 25 1.536 49.3 51 22. 0.2127 0.2975 0.3151 1.000 2.50 0 CL1 2.022 0 CL3 1.825 90.7 0 CL7 1.131 109.7 133.9 0 7 1.555 50.0 140.7 72.5 0 21 1.287 142.0 57.0 85.1 157.4 0 44 1.344 56.9 38.2 155.3 104.5 95.1 52 22. 0.0021 -0.2613 0.4943 1.000 0.92 0 46 1.082 37 58 1.595 97.7 53 22. 0.3693 0.7190 0.7143 1.000 2.62 0 CL2 2.065 0 CL4 1.835 89.4 0 CL6 1.102 112.8 134.5 0 4 1.883 119.5 144.3 56.2 0 6 1.351 132.9 52.3 86.0 106.9 0 10 1.729 50.2 125.6 62.6 90.1 127.2 0 43 2.004 86.0 149.7 28.9 60.0 112.8 36.9 0 45 1.844 141.0 128.8 36.5 32.6 78.8 94.2 57.4 0 48 1.228 29.3 118.7 90.7 91.5 155.0 33.6 61.9 112.2 0 57 1.614 126.1 39.5 116.4 105.5 37.2 160.5 145.4 92.9 152.7 54 21. 0.2320 0.7610 0.6169 1.000 1.88 0 CL2 1.146 0 CL4 2.534 88.2 0 1 1.758 63.7 117.1 0 13 1.037 94.1 20.4 136.7 0 25 1.888 87.5 141.4 94.9 122.2 0 35 1.818 76.7 61.6 140.4 44.9 80.2 55 21. 0.3168 0.0753 0.4372 1.000 3.03 0 CL7 2.556 0 CL11 2.859 42.8 0 2 1.639 34.5 72.2 0 12 1.083 81.3 123.6 59.4 56 21. 0.2913 0.2235 0.5220 1.000 2.64 0 CL7 2.721 0 2 1.668 29.9 0 20 1.791 145.5 173.4 57 21. 0.4267 0.8238 0.6990 1.000 3.00 0 CL4 1.182 0 CL6 2.325 96.4 0 CL8 1.916 77.5 150.1 0 6 0.978 85.2 39.0 161.0 0 26 1.781 40.4 133.6 38.0 123.5 0 53 1.614 80.4 25.1 126.4 56.6 111.5 0 60 0.847 118.5 131.1 75.1 107.2 92.4 155.8 58 21. 0.0576 0.1616 0.4893 1.000 1.16 0 P13 3.323 0 8 1.513 134.3 35 52 1.595 52.8 172.8 59 21. 0.4121 0.5783 0.7764 1.000 2.83 0 CL6 1.186 0 CL9 1.925 73.9 0 4 1.150 84.1 132.8 0 10 2.003 51.3 92.8 105.3 0 14 1.852 124.0 161.9 54.3 101.1 0 43 0.980 64.4 74.1 131.8 26.6 114.5 0 45 1.129 60.1 78.3 54.6 110.4 107.1 122.8 60 21. 0.4703 0.8645 0.7066 1.000 3.26 0 CL4 1.753 0 CL6 2.952 65.0 0 CL8 1.886 67.4 114.0 0 6 1.472 53.4 22.1 116.2 0 26 2.004 35.4 97.6 36.1 88.7 0 49 1.545 103.0 146.5 38.1 154.3 68.0 0 57 0.847 36.3 36.4 79.1 39.4 62.6 116.1 Atom Code x y z Height Symmetry transformation CL5 1 -0.1198 0.3006 0.3213 0.26 0.0000-X 1.0000-Y 1.0000-Z CL5 2 0.1198 0.8006 0.1787 1.98 0.0000+X 1.5000-Y -0.5000+Z CL5 3 0.1198 -0.1994 0.1787 2.32 0.0000+X 0.5000-Y -0.5000+Z CL9 4 0.5704 1.1361 0.6138 4.03 1.0000-X 0.5000+Y 1.5000-Z CL9 5 0.4296 0.8639 0.3862 3.63 0.0000+X 1.5000-Y -0.5000+Z CL10 6 -0.0824 -0.3440 0.3604 0.65 0.0000-X -0.5000+Y 0.5000-Z CL10 7 0.0824 0.3440 0.6396 0.97 0.0000+X 0.5000-Y 0.5000+Z CL11 8 0.6143 0.7468 0.6438 4.39 1.0000-X 1.0000-Y 1.0000-Z CL11 9 0.3857 1.2468 0.8562 2.27 0.0000+X 1.5000-Y 0.5000+Z P12 10 0.3440 0.4839 0.2335 3.48 0.0000+X 1.5000-Y -0.5000+Z P13 11 -0.0708 0.5798 0.5711 0.00 0.0000-X 1.0000-Y 1.0000-Z P13 12 -0.0708 -0.4202 0.5711 0.33 0.0000-X 0.0000-Y 1.0000-Z P13 13 -0.0708 -0.0798 0.0711 1.21 0.0000-X -0.5000+Y 0.5000-Z P13 14 0.0708 0.0798 -0.0711 2.39 0.0000+X 0.5000-Y -0.5000+Z P14 15 0.1325 -0.4525 0.2865 2.27 0.0000+X -1.0000+Y 0.0000+Z P14 16 -0.1325 0.0475 0.2135 0.47 0.0000-X -0.5000+Y 0.5000-Z P14 17 0.1325 0.9525 0.7865 0.81 0.0000+X 1.5000-Y 0.5000+Z 27 18 -0.0616 0.5623 0.3659 0.48 0.0000-X 0.5000+Y 0.5000-Z 32 19 0.0647 0.7707 0.3481 1.29 0.0000+X 1.0000+Y 0.0000+Z 32 20 -0.0647 0.2707 0.1519 0.98 0.0000-X 0.5000+Y 0.5000-Z 32 21 0.0647 0.7293 0.8481 0.31 0.0000+X 0.5000-Y 0.5000+Z 33 22 0.5741 0.4757 0.9482 3.61 1.0000-X -0.5000+Y 1.5000-Z 33 23 0.4259 0.5243 1.0518 2.39 0.0000+X 1.5000-Y 0.5000+Z 35 24 0.2186 0.6568 0.2057 2.64 0.0000+X 1.5000-Y -0.5000+Z 36 25 -0.0767 0.5961 0.4120 0.27 0.0000-X 0.5000+Y 0.5000-Z 36 26 0.0767 0.4039 0.5880 1.01 0.0000+X 0.5000-Y 0.5000+Z 37 27 -0.0354 0.5812 0.2494 0.88 0.0000-X 0.5000+Y 0.5000-Z 41 28 0.6297 0.8355 0.6523 4.45 1.0000-X 1.0000-Y 1.0000-Z 46 29 -0.0444 0.2840 0.0384 1.33 0.0000-X 0.5000+Y 0.5000-Z 47 30 0.4505 0.1146 0.4143 3.96 1.0000-X 1.0000-Y 1.0000-Z 47 31 0.4505 0.3854 0.9143 2.88 1.0000-X -0.5000+Y 1.5000-Z 49 32 0.5079 0.0761 0.3700 4.45 1.0000-X 1.0000-Y 1.0000-Z 49 33 0.5079 0.4239 0.8700 3.34 1.0000-X -0.5000+Y 1.5000-Z 50 34 -0.0903 0.3733 0.3637 0.35 0.0000-X 1.0000-Y 1.0000-Z 52 35 -0.0021 0.2613 0.5057 0.70 0.0000-X 0.0000-Y 1.0000-Z 52 36 -0.0021 0.2387 0.0057 1.70 0.0000-X 0.5000+Y 0.5000-Z 58 37 -0.0576 -0.1616 0.5107 0.45 0.0000-X 0.0000-Y 1.0000-Z 60 38 0.5297 0.1355 0.2934 4.72 1.0000-X 1.0000-Y 1.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2006src0702 finished at 22:29:18 Total CPU time: 3.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++