+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0009 started at 16:36:37 on 14 Jan 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0009 in P2(1)/n CELL 0.71073 18.3051 8.1390 39.2691 90.000 101.662 90.000 ZERR 16.00 0.0005 0.0001 0.0009 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O P CL UNIT 80 208 80 16 48 48 V = 5729.74 At vol = 21.1 F(000) = 2912.0 mu = 0.97 mm-1 Max single Patterson vector = 8.8 cell wt = 5735.42 rho = 1.662 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 -3.00 0.00 0.00 6.21 0.91 Observed but should be systematically absent 3.00 0.00 0.00 3.85 0.55 Observed but should be systematically absent -3.00 0.00 0.00 5.21 1.06 Observed but should be systematically absent -3.00 0.00 0.00 4.61 1.12 Observed but should be systematically absent -3.00 0.00 -8.00 2.87 0.53 Observed but should be systematically absent 3.00 0.00 32.00 32.27 7.61 Observed but should be systematically absent 49698 Reflections read, of which 2395 rejected Maximum h, k, l and 2-Theta = 23. 10. 50. 55.24 11585 Unique reflections, of which 8026 observed R(int) = 0.0704 R(sigma) = 0.0901 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) 30. 93. 236. 342. 434. 506. 349. 474. 615. 777. 985. 1302. 1490. N(measured) 30. 94. 241. 353. 462. 553. 396. 529. 726. 995. 1399. 2021. 2726. N(theory) 48. 94. 241. 357. 474. 571. 406. 544. 746. 1035. 1484. 2211. 3495. 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 = 26503 / 57925 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 2865 2462 2088 1776 1523 1284 1094 910 763 637 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.988 0.984 0.950 0.986 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0009 in P2(1)/n 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 318 mtpr 40 mnqr 10 TREF np 256. nE 577 kapscal 0.900 ntan 2 wn -0.570 FMAP code 8 PLAN npeaks -105 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 318 Reflections and 3456. unique TPR for phase annealing 577 Phases refined using 15632. unique TPR 946 Reflections and 31315. unique TPR for R(alpha) 0.1 seconds CPU time 7580 Unique negative quartets found, 3349 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 14246 / 63775 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 0 3.254 0.32 2 0 4 2.571 0.46 -2 0 20 2.859 0.25 -2 0 8 3.200 0.22 6 0 16 2.965 0.45 6 0 0 2.792 0.73 2 0 28 3.397 0.49 4 0 4 2.099 0.53 0 0 32 3.204 0.17 2 6 16 2.879 0.46 8 0 12 2.419 0.44 12 0 16 2.858 0.55 -4 0 8 2.229 0.38 2 0 24 2.382 0.69 -2 6 12 3.121 0.45 4 6 12 2.907 0.46 12 0 14 2.532 0.58 2 2 16 2.608 0.98 2 0 20 2.038 0.55 -10 0 4 2.252 0.50 -6 0 8 2.248 0.19 -8 0 28 2.606 0.52 0 0 36 2.469 0.39 12 0 0 2.464 0.65 6 0 4 2.055 0.46 8 0 28 2.815 0.43 14 0 18 2.706 0.83 6 0 28 2.191 0.47 -2 0 32 2.473 0.77 6 6 20 2.602 0.48 2 6 12 2.423 0.46 0 2 12 2.029 0.46 0 6 8 2.278 0.47 10 0 8 2.082 0.35 -6 6 8 2.275 0.46 0 0 28 1.946 0.47 14 0 14 2.646 0.90 -2 6 16 1.954 0.46 -12 0 32 2.165 0.44 -8 4 20 2.358 0.49 6 0 32 2.026 0.48 4 0 24 1.912 0.15 12 0 22 2.411 0.86 12 0 12 1.997 0.47 6 6 14 3.539 0.55 8 6 0 2.040 0.50 0 2 0 1.940 1.00 4 0 8 1.844 0.71 -4 0 12 1.756 0.46 4 0 12 1.629 0.44 0 2 8 1.797 -6 0 4 1.600 0.49 -8 0 4 1.644 0.52 0 6 12 1.749 0.47 4 0 32 1.812 0.87 -2 4 12 1.833 0.47 -2 2 16 1.534 0.50 0 4 4 1.988 0.47 -4 2 16 1.673 0.48 4 2 16 1.844 0.62 -12 4 18 2.351 0.46 -4 2 8 1.570 0.48 2 6 20 1.615 0.47 -12 2 30 2.143 0.47 -14 2 18 2.116 0.47 -2 4 8 1.852 0.56 -10 6 4 1.847 0.47 6 0 24 1.525 0.34 -14 4 14 2.217 0.47 -8 0 36 1.614 0.52 -10 2 28 1.826 0.47 -10 4 18 2.177 0.47 -12 0 16 1.606 0.74 -8 2 32 1.738 0.59 -8 2 12 1.693 0.47 Expected value of Sigma-1 = 0.658 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 1 8 4.567 random phase 4 0 0 3.254 random phase 4 1 16 3.842 random phase -3 2 4 3.549 random phase 2 0 4 2.571 random phase 5 2 16 3.525 random phase 1 2 0 3.249 random phase -9 2 4 3.455 random phase 0 0 32 3.204 180 sigma-1 = 0.170 -1 3 13 2.874 random phase 3 1 0 2.570 random phase 0 1 12 2.579 random phase -4 4 1 2.592 random phase -3 1 12 2.419 random phase 2 2 16 2.608 0 sigma-1 = 0.981 -3 2 5 2.301 random phase -6 0 8 2.248 180 sigma-1 = 0.186 -5 2 12 2.737 random phase -2 2 13 2.550 random phase 14 0 18 2.706 0 sigma-1 = 0.835 0 2 1 1.985 random phase 14 0 14 2.646 0 sigma-1 = 0.896 2 5 12 2.263 random phase 4 0 24 1.912 180 sigma-1 = 0.149 12 0 22 2.411 0 sigma-1 = 0.865 0 2 0 1.940 0 sigma-1 = 1.000 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 448 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 19003 / 167949 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0009 in P2(1)/n Phase annealing cycle: 1 Beta = 0.07046 Ralpha 0.877 0.689 0.457 0.823 0.506 0.319 1.312 0.269 1.123 0.140 0.795 0.455 0.699 0.314 0.364 0.682 0.196 0.682 0.696 0.491 Nqual -0.380-0.053 0.244-0.153 0.067-0.305 0.076-0.077 0.098 0.034 0.205-0.416-0.454 0.489-0.211-0.168-0.292 0.034-0.053 0.131 Mabs 0.520 0.563 0.637 0.532 0.616 0.698 0.456 0.730 0.481 0.849 0.540 0.635 0.563 0.718 0.677 0.564 0.790 0.563 0.563 0.621 Phase annealing cycle: 2 Beta = 0.07829 Ralpha 0.674 0.568 0.296 0.638 0.284 0.260 1.101 0.206 0.895 0.117 0.470 0.381 0.477 0.208 0.233 0.455 0.130 0.398 0.216 0.348 Nqual -0.588-0.338 0.433 0.132 0.047-0.355-0.055-0.156-0.007 0.054 0.017-0.516-0.576 0.191-0.405-0.425-0.043-0.101-0.110-0.412 Mabs 0.565 0.600 0.722 0.577 0.723 0.740 0.484 0.789 0.517 0.909 0.632 0.672 0.630 0.800 0.759 0.636 0.880 0.660 0.776 0.683 Phase annealing cycle: 3 Beta = 0.08699 Ralpha 0.692 0.441 0.268 0.528 0.212 0.251 0.998 0.208 0.866 0.117 0.374 0.343 0.439 0.190 0.210 0.405 0.116 0.315 0.150 0.322 Nqual -0.532-0.033 0.387 0.235-0.033-0.253 0.045-0.150-0.057 0.079-0.073-0.570-0.661 0.347-0.431-0.207-0.037-0.312-0.237-0.417 Mabs 0.560 0.646 0.739 0.610 0.784 0.748 0.500 0.796 0.522 0.906 0.676 0.688 0.644 0.816 0.779 0.661 0.904 0.705 0.847 0.698 Phase annealing cycle: 4 Beta = 0.09665 Ralpha 0.631 0.302 0.254 0.524 0.212 0.249 0.869 0.213 0.802 0.114 0.313 0.321 0.423 0.171 0.204 0.383 0.118 0.312 0.140 0.310 Nqual -0.573 0.109 0.437 0.164-0.034-0.291-0.252-0.217-0.089 0.029-0.170-0.547-0.723 0.292-0.406-0.295-0.031-0.378-0.159-0.433 Mabs 0.576 0.710 0.751 0.614 0.784 0.748 0.523 0.788 0.536 0.913 0.706 0.702 0.651 0.831 0.786 0.668 0.909 0.708 0.866 0.703 Phase annealing cycle: 5 Beta = 0.10739 Ralpha 0.659 0.277 0.259 0.509 0.203 0.259 0.809 0.213 0.809 0.110 0.295 0.298 0.413 0.149 0.199 0.389 0.114 0.307 0.138 0.311 Nqual -0.554 0.128 0.284 0.223-0.010-0.384-0.191-0.253-0.059 0.014-0.094-0.519-0.761 0.171-0.395-0.239-0.018-0.339-0.159-0.425 Mabs 0.567 0.726 0.744 0.621 0.791 0.744 0.534 0.791 0.534 0.914 0.722 0.713 0.655 0.851 0.788 0.668 0.912 0.714 0.874 0.702 Phase annealing cycle: 6 Beta = 0.11932 Ralpha 0.635 0.255 0.251 0.445 0.206 0.260 0.809 0.209 0.721 0.109 0.294 0.292 0.410 0.147 0.194 0.381 0.111 0.290 0.137 0.304 Nqual -0.538 0.186 0.402 0.179-0.143-0.393-0.107-0.146-0.187 0.009-0.083-0.509-0.793 0.183-0.358-0.276 0.039-0.319-0.145-0.397 Mabs 0.574 0.737 0.753 0.647 0.795 0.744 0.534 0.792 0.554 0.915 0.727 0.717 0.658 0.856 0.791 0.673 0.916 0.723 0.878 0.707 Phase annealing cycle: 7 Beta = 0.13258 Ralpha 0.637 0.246 0.244 0.396 0.210 0.262 0.704 0.206 0.687 0.111 0.273 0.298 0.406 0.141 0.196 0.383 0.109 0.287 0.132 0.308 Nqual -0.663 0.208 0.434 0.257-0.161-0.448-0.049-0.187-0.109 0.032-0.044-0.493-0.750 0.172-0.375-0.277 0.032-0.370 0.010-0.494 Mabs 0.575 0.745 0.760 0.667 0.788 0.740 0.557 0.794 0.564 0.917 0.741 0.715 0.660 0.863 0.792 0.673 0.917 0.723 0.890 0.706 Phase annealing cycle: 8 Beta = 0.14731 Ralpha 0.593 0.243 0.231 0.387 0.211 0.261 0.716 0.204 0.625 0.109 0.257 0.284 0.405 0.142 0.198 0.375 0.110 0.286 0.125 0.309 Nqual -0.620 0.155 0.500 0.188-0.123-0.428-0.042-0.187-0.131 0.037 0.030-0.437-0.781 0.220-0.361-0.274 0.024-0.380 0.030-0.484 Mabs 0.590 0.747 0.767 0.668 0.788 0.742 0.556 0.796 0.583 0.916 0.756 0.725 0.659 0.858 0.793 0.675 0.915 0.724 0.901 0.706 Phase annealing cycle: 9 Beta = 0.16368 Ralpha 0.596 0.240 0.232 0.395 0.203 0.252 0.673 0.206 0.571 0.110 0.234 0.282 0.398 0.141 0.191 0.386 0.111 0.285 0.120 0.311 Nqual -0.588 0.168 0.495 0.194-0.007-0.466-0.068-0.185 0.065 0.030 0.157-0.456-0.774 0.177-0.319-0.275 0.047-0.307 0.076-0.446 Mabs 0.589 0.750 0.767 0.667 0.793 0.744 0.566 0.795 0.603 0.917 0.777 0.723 0.660 0.861 0.797 0.671 0.917 0.724 0.906 0.705 Phase annealing cycle: 10 Beta = 0.18187 Ralpha 0.552 0.241 0.239 0.384 0.199 0.250 0.655 0.202 0.451 0.111 0.208 0.276 0.405 0.142 0.194 0.378 0.110 0.289 0.120 0.303 Nqual -0.503 0.171 0.445 0.126-0.029-0.434-0.113-0.172 0.274 0.022-0.044-0.452-0.770 0.232-0.368-0.329 0.044-0.259 0.037-0.465 Mabs 0.602 0.750 0.767 0.672 0.796 0.746 0.571 0.797 0.645 0.916 0.799 0.726 0.656 0.861 0.796 0.675 0.916 0.725 0.906 0.709 Phase refinement cycle: 1 Ralpha 3.873 2.125 1.782 2.778 1.595 2.090 4.390 1.546 2.632 1.047 0.876 1.909 2.932 1.169 1.763 2.745 1.041 2.070 1.091 2.493 Nqual -0.307 0.068 0.421 0.034-0.060-0.414-0.076-0.260 0.438 0.012-0.726-0.422-0.641 0.173-0.310-0.354 0.050-0.044-0.008-0.468 Mabs 0.312 0.392 0.414 0.353 0.431 0.394 0.300 0.436 0.360 0.494 0.521 0.406 0.347 0.478 0.417 0.356 0.495 0.393 0.487 0.369 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.818 -0.216 0.582 0.533 0.943 +-+-+ +--++ -+--- --++- --++- -+-++ ----- --+-- +-+-- ++--- -++-+ -++++ --+++ 810089. 0.489 -0.115 0.310 0.625 0.696 -++++ ++--+ -+--- +++-- +++-- -+++- -+--+ ---+- -+--+ -++++ --+++ --++- --+-+ 1953293. 0.398 0.534 0.518 0.668 1.618 -+++- ++--+ +--+- -++-+ --++- ++-+- ++-+- ----- +--++ -++-- ++-++ +-++- ----+ 1377857. 0.680 0.118 0.320 0.565 1.154 -++-+ --+++ ----+ --+-+ +-++- ----+ -+--- +-+++ --+-- +++-+ --+++ ---++ --+-- 597829. 0.321 -0.134 -0.182 0.711 0.511 -+-++ +++-+ -++-+ --+++ +--+- +--++ -+--- +---+ +-+-- +--++ ---++ +--++ ++-++ 891993. 0.464 -0.610 0.475 0.631 0.464 +--+- --+++ ++--+ --+-- -+--+ -+-++ +---+ +++-- --+++ -+--+ --+-- +++-- --+-+ 265661. 1.040 -0.133 0.327 0.492 1.232 ++++- ++++- ---+- -+-+- -+--+ -++-- ----- ++--+ -++-+ +++-- -+--+ +-+-- ---+- 1328305. 0.309 -0.406 0.469 0.719 0.336 -+--+ +++-+ ++--+ --+++ +--+- +--++ -+--- +---+ +-+-- ++-++ ---++ +--++ ++-++ 350069. 0.552 0.582 -0.182 0.607 1.879 +++-- ----+ -++-- +++++ -++++ ++-+- -+--+ --+-- -++-+ --+-- -+-+- -++-- +---- 1750345. 0.215 0.008 0.441 0.798 0.549 ++++- +++++ --+++ ++++- +++-+ -++++ +++-+ +++-- -++-+ ++++- +++++ ++-++ -++-+ 363117. 0.066 -0.932 0.431 0.953 0.066 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1815585. 0.354 -0.556 0.514 0.692 0.354 -++++ +++++ +++++ +++-- --++- +++++ +++++ ++++- +++++ ++++- +++++ +++++ +++-- 689317. 0.669 -0.720 0.536 0.569 0.669 +-++- -+-++ -+--- +++++ --++- ++++- ---++ -++++ --+-- -+-+- -++-+ -+-++ ---++ 1349433. 0.232 0.118 0.456 0.781 0.706 +---- -++-+ ++++- --+-- ---+- +++++ --+-- -++-- -+-+- -++++ +-+-- -+-+- -+++- 455709. 0.400 -0.377 0.583 0.662 0.437 -+--+ ++--+ -+++- --+++ ----+ ++-++ +++++ -+--- ---+- -+-++ ++-++ --++- --+-- 181393. 0.679 -0.485 0.410 0.565 0.687 ++--- ++--+ +--++ +-++- +---+ --++- ++-+- ---++ -++++ ++--- --+++ +--+- +---+ 906965. 0.215 0.008 0.441 0.798 0.549 ++++- +++++ --+++ ++++- +++-+ -++++ +++-+ +++-- -++-+ ++++- +++++ ++-++ -++-+ 340521. 0.477 -0.074 -0.186 0.635 0.723 +-++- ++--+ +---- --++- ++++- +++-- ---+- +++-- +-++- ----+ ---+- -+-++ ----+ 1702605. 0.233 -0.156 0.512 0.783 0.404 +--+- +--++ +-++- -++-+ -+--- +-+++ --+-+ -++-+ -++++ -++-+ +---+ -++++ -+-++ 124417. 0.603 -0.711 0.478 0.585 0.603 -+--+ -+-++ +--+- -++-+ -+-+- -+--- +++-+ --+++ -++-+ +++++ +-+++ --+-- +-++- 622085. 0.228 0.176 0.670 0.794 0.785 ---+- ----+ -+++- +-+++ -+--+ ++++- ----- ++-+- +-+++ +++++ ----+ ----+ +++-- 1013273. 0.280 0.288 0.249 0.751 1.016 ++-++ ---+- +-++- -+--+ -+-++ -++-+ +--++ +---- --++- -++++ -+--+ --+-+ --+++ 872061. 0.442 -0.029 -0.048 0.653 0.735 ----+ +-+-+ +++++ +++++ -+-++ --+++ --+++ +---- ----- --+-- +-+-+ +--+- ---++ 166001. 0.830 -0.454 0.396 0.531 0.843 -++-- +---+ +---- +++-+ --+++ -++++ -+--+ +---+ ++--- ++++- -+++- --++- +-+++ 830005. 0.231 0.007 0.467 0.775 0.564 +---- -++-+ ++++- --+-- ---+- +++++ --+-- -++-- -+-++ -++++ +-+-- -+-+- +++-- 2052873. 0.282 0.058 0.301 0.743 0.676 -++-- +--+- +-+++ ++--+ -++++ -+++- ++--+ -+-+- ++--+ ++-+- -+--+ +---- +++-+ 1875757. 0.219 0.185 0.670 0.806 0.789 ---+- ----+ -+++- +-+++ -+--+ ++++- ----- ++-+- +-+++ +++++ +---+ ----+ +++-- 990177. 0.218 -0.132 0.254 0.790 0.410 +++-- ----+ -++++ +-+++ -++++ ---+- +++-- +-+-+ -+--+ -++-- ++-+- ++++- -+-+- 756581. 0.381 0.693 0.447 0.680 1.976 +-+-+ -++-+ --+++ -+-+- --++- ++-++ +-++- -++-+ ----- -+++- --+-+ +---+ --+++ 1685753. 0.423 0.805 0.636 0.664 2.313 -+++- ++--- +---+ +++-+ --+-- ++-+- -++-+ -++-- +-+-+ -++-- -+--+ +-++- --+++ 40157. 0.314 -0.155 0.515 0.714 0.486 --+-+ +---+ ++--- +-+-- +++++ -+++- +---- ----- +-+++ ++--- -++-+ --+++ -++-+ 200785. 0.267 0.036 0.440 0.758 0.635 -+-++ +--++ -+++- --+++ -+-++ --+-- +-+++ -++++ +++-- +++-+ ++--- -+-++ ---+- 1465441. 0.478 0.211 0.273 0.635 1.089 ++-++ -+-++ +-+-- +++-+ ---++ -++-- -++++ --++- -+++- +++++ ++-++ +++-- ++-+- 851005. 0.217 -0.083 0.334 0.791 0.454 +++-- ----+ -++++ +-+++ -++++ ---+- +++-- +++-+ -+--+ -++-- ++-+- ++++- ++-+- 384225. 0.436 -0.743 0.297 0.643 0.436 +-+-- --+++ -+-++ -++++ +++-+ +-+-+ --++- --+++ --+-- +++-+ ++--+ ++--- ---+- 1921689. 0.273 0.158 0.321 0.754 0.803 --+++ +++++ +++++ +-+-- --++- ++--+ -++++ ++++- ++--+ ++++- +-++- +++++ --+-- 984441. 0.386 -0.455 -0.162 0.672 0.399 -++-+ ++--+ -+++- -++-- +-+-- ++-+- ++++- ---++ ---++ --+++ +++++ --++- --+-+ 1013441. 0.217 0.214 0.670 0.809 0.831 ---+- ----+ -+++- +-+++ -+--+ ++++- ----- ++-+- +-+++ +++++ +---+ ----+ +++-- 1642629. 0.597 0.079 0.435 0.588 1.018 -++-- ++--+ +-++- -++-+ +++++ -+-++ ++--+ ----- ++--+ ++-+- ++-++ +-++- ++--+ 1995085. 0.465 -0.633 0.381 0.634 0.465 ++++- ---++ -+--- +-+++ --+-- +-++- -+--+ -++-+ --+-+ -+-+- -+-+- -+--+ +--++ 1041549. 0.271 0.092 0.296 0.749 0.710 -++-- +--+- +-+++ ++--+ -++++ -+++- ++--+ -+-+- ++--+ ++-+- -+-++ +---- +++-+ 80681. 0.355 -0.205 -0.269 0.697 0.489 +---- ++--- ++++- -+--- -+-+- +-+-+ --+-+ ++--+ -+++- ---++ +---- --++- +++-- 1484681. 0.263 -0.084 0.302 0.758 0.499 ++--+ +++++ +++-+ +-+-- -+--- --++- -+++- +++++ -+-+- ++--+ +++++ +++++ ++-++ 1904881. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 727901. 0.216 -0.177 -0.309 0.796 0.371 ---+- ----- -++-+ ---++ ----+ +++-+ -++-+ --++- +-+++ --+++ +--++ ++++- +--++ 1065297. 0.373 -0.604 0.077 0.677 0.373 --+-+ +-+-+ +++++ +-+++ -++-+ -++++ --+++ ++--+ --+-- --+-- +-+-+ +--+- +--++ 1261365. 0.268 0.005 0.394 0.756 0.599 +-+-+ +--++ -++-- --+++ --+-+ ++-++ +-+++ ++++- -+-+- ++-+- +---+ -+-++ +++-+ 469885. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1968253. 0.263 -0.084 0.302 0.758 0.499 ++--+ +++++ +++-+ +-+-- -+--- --++- -+++- +++++ -+-+- ++--+ +++++ +++++ ++-++ 905613. 0.633 0.239 0.296 0.579 1.288 +-++- -++++ ++-++ -++++ +++-- --+-+ +---+ +-+-+ +-+++ -++-+ -+--+ +++-- --++- 1940961. 0.223 -0.151 0.367 0.779 0.399 +---- -++-+ ++++- --+-- ---+- +++++ --+-- --+-- -+-++ -++++ +-+-- -+-+- -++-- 2053325. 0.220 0.164 0.535 0.803 0.759 -+++- -++-+ +++++ --+-- --+-- ---++ ++--- -+-++ +-+-+ +++-- -++++ +-+-+ ++-+- 1452657. 0.394 -0.522 0.047 0.672 0.396 --++- ---+- ++--+ ----- +++++ +++-+ -+++- ---++ +---- +++++ ++-++ +-+-- +-++- 1874237. 0.374 0.703 0.675 0.690 1.995 ---+- +-+-+ ----+ ++++- -+-++ --++- +---- ++--+ +-++- +++++ --+-+ +--+- --++- 971829. 0.430 -0.653 0.351 0.645 0.430 ++++- -+-++ -+--- +-+++ --+-- +-++- -+--+ -++-+ --+-+ -+-+- -+-+- -+--- ---++ 982577. 0.221 -0.149 0.500 0.795 0.398 ++++- +++++ --+++ ++++- --+-+ -+++- +++-+ +++-- -++-+ -+++- +++++ ++-++ -++-+ 1940833. 0.230 0.269 0.535 0.795 0.933 -+++- -++-+ +++++ --+-- --+-- ---++ ++--- -+-++ +-+-+ +++-- +++++ +-+-+ ++-+- 296533. 0.260 -0.097 0.338 0.759 0.483 ++--+ +++++ +++-+ +-+-- -+--- --++- -++++ +++++ -+-+- ++--+ +++++ +++++ ++-++ 1206709. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 2052569. 0.219 -0.090 -0.229 0.795 0.450 ---+- ----- -++-+ ---++ ----+ +++-+ -++-+ -+++- +-++- --+++ +--++ ++++- +--++ 697705. 0.562 -0.124 0.391 0.599 0.760 --+++ --+++ ---++ +-++- ---++ +++-+ --+-+ +++-- -+-++ ++--- +++-+ +---- +---- 783749. 0.286 0.381 0.350 0.745 1.191 -+-++ +--++ -++-+ +-+++ -+-+- --+-- ---+- ++-++ ++++- -++-+ -+-+- +-+-- -++-+ 1125493. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 478737. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 686473. 0.221 -0.122 0.500 0.794 0.422 ++++- +++++ --+++ ++++- --+-+ -+++- +++-+ +++-- -++-+ -+++- +++++ ++-++ -++-+ 1038949. 0.349 -0.603 0.490 0.687 0.349 -+-+- ++--- +-+++ ++-+- +-++- ++-++ ----- -++-+ ----+ -++-- -+--+ +++-+ ++--- 1938781. 0.260 -0.097 0.338 0.759 0.483 ++--+ +++++ +++-+ +-+-- -+--- --++- -++++ +++++ -+-+- ++--+ +++++ +++++ ++-++ 1250977. 0.672 -0.160 0.429 0.568 0.841 ----+ -+-++ +--+- -+++- ++-++ ++--- +++-+ -+-+- ----+ ++-+- ++-+- ----- +-++- 701985. 0.215 0.008 0.441 0.798 0.549 ++++- +++++ --+++ ++++- +++-+ -++++ +++-+ +++-- -++-+ ++++- +++++ ++-++ -++-+ 1132077. 0.656 -0.648 0.300 0.570 0.656 -++++ +++++ +--++ +++-+ --++- ---+- -++++ ++-+- ++--- -+-+- +--+- +-+++ --+-- 1308801. 0.263 -0.084 0.302 0.758 0.499 ++--+ +++++ +++-+ +-+-- -+--- --++- -+++- +++++ -+-+- ++--+ +++++ +++++ ++-++ 1100621. 0.516 -0.350 0.308 0.614 0.564 +-+-+ --+++ ---++ -+++- --+++ +---+ --++- +-+++ -++-- +++-- +-+-+ ++--- +-+-- 22269. 0.230 -0.120 0.517 0.786 0.432 +--+- +--++ +-++- -++-+ -+--- +--++ --+-+ -++-+ -++++ -++-+ +---+ -++++ -+-++ 695237. 0.512 -0.621 0.274 0.616 0.512 -+-++ ----+ +--+- +-++- +---+ +---- +-+-- +---- ++-++ -+--+ +-+-+ --+-+ +-+-+ 772409. 0.217 -0.083 0.334 0.791 0.454 +++-- ----+ -++++ +-+++ -++++ ---+- +++-- +++-+ -+--+ -++-- ++-+- ++++- ++-+- 92485. 0.232 0.118 0.456 0.781 0.706 +---- -++-+ ++++- --+-- ---+- +++++ --+-- -++-- -+-+- -++++ +-+-- -+-+- -+++- 1172861. 0.230 -0.085 0.457 0.785 0.465 +--+- +--++ +-++- -++-+ ++--- +--++ --+-+ -++-+ -++++ -++-+ +---+ -++++ -+-++ 943293. 0.230 -0.085 0.457 0.785 0.465 +--+- +--++ +-++- -++-+ ++--- +--++ --+-+ -++-+ -++++ -++-+ +---+ -++++ -+-++ 1621645. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1705801. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 465057. 0.352 -0.505 0.047 0.687 0.357 -+--+ ++--+ -+++- --+-+ ---+- +--+- +++++ -+--+ --++- --+++ ++-++ --++- +-+-+ 1541353. 0.486 0.387 0.617 0.634 1.402 ---+- +-+-+ ----+ ++++- -+--+ --++- +--+- ++--+ --+++ +++++ --+-+ +--+- -++++ 1974321. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1415309. 0.628 -0.300 0.384 0.578 0.701 +-++- ----+ -+--- +++++ --+-- +--+- ---++ +++++ +-+-- -+-+- -+--- -+--+ ---+- 1140665. 0.523 -0.367 0.283 0.614 0.564 -+-++ --+++ ----- ++++- -+--- +++++ +-++- -+--- ++-+- -+--+ ++++- ---++ ---+- 991073. 0.577 -0.609 0.289 0.594 0.577 +-++- ++-+- +---- -+--+ --+-- +-+++ -++++ ++--- +-+-+ +++-- ++-++ --+-- ++-+- 228133. 0.368 -0.532 0.085 0.678 0.369 --+-+ +-+-+ +++++ +-++- -++++ -++++ --+++ ++--- --+-- --+-- +-+-+ +--+- ---++ 395677. 0.215 0.008 0.441 0.798 0.549 ++++- +++++ --+++ ++++- +++-+ -++++ +++-+ +++-- -++-+ ++++- +++++ ++-++ -++-+ 49349. 0.220 0.164 0.535 0.803 0.759 -+++- -++-+ +++++ --+-- --+-- ---++ ++--- -+-++ +-+-+ +++-- -++++ +-+-+ ++-+- 190493. 0.373 -0.501 0.064 0.679 0.377 --+-+ +-+-+ +++++ +-+++ -++-+ -++++ --+++ ++--- --+-- --+-- +-+-+ +--+- +--++ 245145. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 295001. 0.352 -0.505 0.047 0.687 0.357 -+--+ ++--+ -+++- --+-+ ---+- +--+- +++++ -+--+ --++- --+++ ++-++ --++- +-+-+ 266077. 0.263 -0.084 0.302 0.758 0.499 ++--+ +++++ +++-+ +-+-- -+--- --++- -+++- +++++ -+-+- ++--+ +++++ +++++ ++-++ 760785. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 742953. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1978385. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 993333. 0.580 -0.560 0.300 0.594 0.580 +-++- ++-+- +-+-- -+--+ --+-- +-+++ -++-+ ++--- +-+-+ +++-- ++-++ --+-- ++-+- 2069301. 0.263 0.080 0.436 0.764 0.685 -+-++ +--++ -+++- --+++ -+-++ --+-- +-+++ -++++ +++-- +++-+ ++--- -+-++ ---+- 76133. 0.224 -0.069 0.443 0.791 0.476 ++++- +++++ --+++ ++++- +++-+ -+++- +++-+ +++-- -++-+ -+++- +++++ ++-++ -++-+ 367553. 0.396 0.532 0.508 0.671 1.611 ---+- +-+-+ ----+ ++++- -+-++ --++- ---+- +---+ +--++ +++++ -++-+ ---+- --+-+ 1810109. 0.218 0.218 0.670 0.807 0.840 ---+- ----+ -+++- +-+++ -+--+ ++++- ----- ++-+- +-+++ +++++ +---+ ----+ +++-- 1559293. 0.443 -0.557 0.217 0.642 0.443 --+++ -++-+ +--++ +-+-+ +++-- +++-- +++-- +---+ ++--+ -+-+- ++-++ +-+-+ +--++ 1498117. 0.616 -0.562 0.432 0.582 0.616 ++-+- +-++- ----+ ++-+- -+--+ -+-+- +-+++ -+--+ +-+++ +++++ --+-+ +---- +-+-- 1404549. 0.522 0.277 0.321 0.615 1.239 +-+++ +++++ ++-++ +++++ +++-- -++-+ +-+-+ +-+-- ---++ +++-- -+--+ +++++ +-+-- 1973641. 0.352 -0.505 0.047 0.687 0.357 -+--+ ++--+ -+++- --+-+ ---+- +--+- +++++ -+--+ --++- --+++ ++-++ --++- +-+-+ 572853. 0.279 0.179 0.395 0.741 0.841 +-+-+ +--++ -+++- --+++ --+-+ ++-++ +-++- -+++- -+--- ++-+- +---+ -+-++ +++-+ 945661. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 745257. 0.230 -0.085 0.457 0.785 0.465 +--+- +--++ +-++- -++-+ ++--- +--++ --+-+ -++-+ -++++ -++-+ +---+ -++++ -+-++ 1146701. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1199129. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1371917. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1233589. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 812129. 0.492 0.148 0.332 0.628 1.008 ---++ -+-++ +-++- -++-+ -++-+ -+--- ++-++ ++--- -++-- -+-++ ---+- +++-- ++-+- 1746025. 0.495 -0.319 0.430 0.626 0.559 +-++- ++-++ +---- --++- ++-+- +++-- ---+- +++-- +-++- -+--+ ----+ -++++ ----+ 1633261. 0.238 0.301 0.200 0.778 0.997 -+-++ +--++ -++-+ +--++ -+-+- --+-- ---+- ++-++ ++++- -++-+ -+-+- +++-- -++-+ 1496489. 0.227 0.263 0.535 0.797 0.921 -+++- -++-+ +++++ --+-- --+-- ---++ ++--- -+-++ +-+-+ +++-- +++++ +-+-+ ++-+- 567205. 0.435 0.111 0.020 0.653 0.899 -+--+ ++--+ -+++- --+++ ---+- +--+- +++++ -+--+ --++- ---++ ++-++ --++- +-+-+ 1335249. 0.360 0.009 -0.437 0.689 0.696 +-+++ --++- --++- ++-+- --++- +---- -+-++ -+-++ -++-- --+-- +-+++ +-+++ ++--+ 170761. 0.224 -0.104 0.504 0.792 0.441 ++++- +++++ --+++ ++++- --+-+ -+-+- +++-+ +++-- -++-+ -+++- +++++ ++-++ -++-+ 1874849. 0.482 -0.184 0.370 0.629 0.631 -++++ +---+ +---- +++-+ --+-- -+++- -+--+ ---+- ++--+ -++-- --+++ --++- --+-+ 1615365. 0.402 -0.422 0.491 0.660 0.424 --+-+ +-+-+ +++++ +-+-- --+-- --++- --+++ ++--- ----- -+--- +-+-+ +--+- ---+- 1499113. 0.459 -0.594 0.418 0.634 0.459 +--+- --+++ +++-+ --+-- -+-++ ++--+ +---+ +++-- -+++- -+--+ +-+-+ +++-- -++-+ 69841. 0.430 -0.648 0.371 0.644 0.430 ++--- -+-++ ++-+- +++-- +---- -+--- ++++- +-++- --++- ++++- +-+++ -++-- +-++- 1190989. 0.231 -0.008 0.454 0.783 0.547 +--+- +--++ +-++- -++-+ +---- +--++ --+-+ -++-+ -++++ +++-+ +---+ -++++ -+-++ 733881. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 96809. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 477149. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 392373. 0.054 -0.944 0.578 0.998 0.054* -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 411049. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1071101. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1786953. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1725957. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1935441. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1958345. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1897257. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1658289. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1872789. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1702953. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1200577. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 284213. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1148721. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 2052077. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1962665. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1920057. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1875181. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1222961. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 636121. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1972485. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 447881. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 189073. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- 1814097. 0.063 -0.938 0.431 0.969 0.063 --+-+ ----+ +-+-- +++-+ --+-+ +-+-- +--++ -+-++ +---- -++-- ----+ --+-+ -+++- 1819157. 0.054 -0.944 0.578 0.998 0.054 -+--+ -++-+ --+-+ -+++- -+--- -+--+ -+-++ ++-+- +--+- -++++ -++++ +---+ -+--- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 32 0.060 - 0.080 14 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 1 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 1 0.340 - 0.360 5 0.360 - 0.380 4 0.380 - 0.400 7 0.400 - 0.420 4 0.420 - 0.440 11 0.440 - 0.460 11 0.460 - 0.480 7 0.480 - 0.500 17 0.500 - 0.520 4 0.520 - 0.540 2 0.540 - 0.560 23 0.560 - 0.580 7 0.580 - 0.600 2 0.600 - 9.999 104 256. Phase sets refined - best is code 392373. with CFOM = 0.0537 0.9 seconds CPU time Tangent expanded to 2865 out of 2865 E greater than 1.200 Highest memory used = 11596 / 16135 0.2 seconds CPU time FMAP and GRID set by program FMAP 8 3 45 GRID -0.595 -2 -2 0.595 2 2 E-Fourier for 2008src0009 in P2(1)/n Maximum = 190.90, minimum = -46.75 highest memory used = 9412 / 34126 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.5994 0.2690 0.1382 1.0000 190.9 CL2 0.6013 0.3257 0.2082 1.0000 188.2 CL3 0.3839 0.6056 0.1090 1.0000 185.4 CL4 0.4374 0.8459 0.0704 1.0000 183.5 CL5 0.8753 0.7489 0.1151 1.0000 183.3 CL6 0.3801 0.5596 0.0399 1.0000 169.9 P7 0.8764 0.7934 0.0453 1.0000 162.5 P8 0.1051 0.1048 0.1387 1.0000 158.6 P9 0.4218 0.3964 0.0111 1.0000 158.2 P10 0.5537 0.0284 0.1797 1.0000 157.4 P11 0.2368 0.1411 0.2435 1.0000 156.6 P12 0.9078 0.4939 0.0724 1.0000 156.1 P13 0.0501 0.3358 0.1791 1.0000 155.5 P14 0.1388 0.0875 0.2117 1.0000 145.5 P15 0.9562 0.9012 0.0259 1.0000 145.1 P16 0.7843 0.8716 0.0102 1.0000 144.9 P17 0.6234 0.8377 0.1939 1.0000 140.5 P18 0.8514 0.2821 0.0652 1.0000 139.1 P19 0.5585 0.4884 0.2355 1.0000 138.8 P20 0.7055 0.3369 0.2359 1.0000 137.5 P21 0.3705 0.0503 0.0597 1.0000 133.4 P22 0.2740 0.5607 0.0131 1.0000 127.0 P23 0.1060 0.8938 0.2357 1.0000 120.0 P24 0.1131 0.5435 0.1850 1.0000 119.5 Peak list optimization RE = 0.166 for 68 surviving atoms and 2865 E-values Highest memory used = 2227 / 25785 0.1 seconds CPU time E-Fourier for 2008src0009 in P2(1)/n Maximum = 189.39, minimum = -50.91 highest memory used = 9604 / 34126 0.0 seconds CPU time Peak list optimization RE = 0.182 for 77 surviving atoms and 2865 E-values Highest memory used = 2419 / 25785 0.1 seconds CPU time E-Fourier for 2008src0009 in P2(1)/n Maximum = 186.83, minimum = -39.56 highest memory used = 9604 / 34126 0.0 seconds CPU time Molecule 1 scale 0.333 inches = 0.847 cm per Angstrom P20 P20 72 44 84 72 P19 63 88 P17 82 61 95 P20 44 68 P20 57 59 89 93 1*10 3 24 102 CL2 72 P24 39 10 26 C** P11 P19 21 74 37 94 88 46 76 73 *17 P23 82 29 77 P16 52 64 P24 73 65 P11 40 P21 81 1 P23 53 P938 80 98 56 56 P14 35 12 65 48 P11 36 51 CL* P9 8 55 43 15 45 6 23 71 34 41 CL6 CL4 P19 64 17 P8 2 9 70 11 49 100 P16 79 67 P13 33 P24 73 96 P22 91 P21 101 P23 53 47 P15 97 28 ** **5 105 P14 P9 85 31 45 69 19 50 27 54 62 99 87 104 58 P18 77 78P18 58 P16 25 P12 104 75 16 92 67 103 90 93 1*L5 60 83 20 86 4 22 P15 32 P7 P15 105 8*0 94 69P22 54 96 90 104 P1*8 77 P18 81 50 80 ** P21 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.5994 0.2690 0.1382 1.000 2.30 0 CL2 2.781 0 P10 2.783 58.8 0 3 1.565 109.7 117.6 0 7 1.683 134.9 130.9 101.2 0 10 1.520 87.9 29.1 112.4 110.0 0 14 3.197 28.5 30.3 118.0 140.7 59.4 0 21 1.622 28.6 85.8 107.3 111.2 114.0 55.9 0 24 2.554 108.5 141.6 27.1 84.9 139.1 129.3 93.6 0 29 2.673 125.6 159.5 81.0 29.7 138.7 149.5 97.1 58.7 0 37 3.060 132.8 164.0 51.5 52.2 137.9 160.0 108.0 33.1 29.8 0 61 3.254 39.7 40.9 88.6 170.1 64.6 29.6 66.0 104.6 156.7 137.5 0 68 2.035 64.3 91.5 45.5 137.5 107.9 76.7 68.6 53.4 108.4 86.4 51.5 0 74 1.157 133.1 165.4 53.9 50.0 138.3 160.9 107.6 35.1 27.5 2.4 139.6 0 76 3.188 57.2 41.8 158.3 99.7 54.1 41.9 69.9 163.4 120.5 150.2 70.4 0 82 3.052 57.7 103.5 120.4 78.6 123.7 78.9 33.0 96.1 70.8 92.5 97.3 0 84 2.639 45.0 103.8 88.1 106.5 132.9 73.5 21.6 72.0 84.3 88.4 74.5 0 88 2.488 48.5 101.4 111.4 90.1 126.3 73.4 21.1 90.1 77.5 94.1 87.1 0 95 2.591 68.2 43.2 74.6 154.2 52.0 52.0 94.1 98.8 155.3 125.5 28.6 53 89 2.684 128.1 76.0 68.4 93.3 51.8 103.6 155.4 90.7 105.8 88.4 89.5 CL2 0. 0.6013 0.3257 0.2082 1.000 1.58 0 CL1 2.781 0 P10 2.733 60.6 0 P19 1.963 136.4 133.7 0 P20 1.997 111.4 117.0 96.6 0 10 3.120 29.1 31.5 144.1 119.2 0 14 1.527 91.1 30.5 110.8 109.5 61.9 0 21 1.562 29.8 88.7 110.3 109.2 57.6 118.3 0 59 1.196 159.3 121.3 59.6 48.1 148.9 93.5 147.3 0 61 2.095 82.4 50.9 140.7 66.2 65.3 51.3 108.7 84.7 0 68 2.638 44.0 81.1 144.0 67.4 59.6 105.0 52.3 115.4 63.9 0 76 2.881 68.5 45.2 95.3 160.9 51.3 52.0 80.4 129.1 95.3 109.8 0 82 2.825 66.0 111.1 71.1 120.9 86.9 129.2 39.8 124.2 148.2 89.3 77.2 0 84 2.077 63.9 124.5 90.0 80.6 93.0 155.0 37.9 109.4 119.3 56.6 114.4 0 88 2.182 58.7 111.9 80.5 111.5 83.6 135.7 29.9 126.6 138.1 76.5 85.2 0 95 3.016 52.9 40.1 168.7 82.8 38.9 59.3 80.3 113.4 29.5 45.7 82.6 CL3 0. 0.3839 0.6056 0.1090 1.000 2.01 0 CL4 2.772 0 CL6 2.729 59.5 0 1 1.690 128.1 137.3 0 2 1.568 115.6 111.4 101.4 0 5 1.640 88.4 31.2 111.2 111.7 0 6 1.497 30.3 89.7 105.3 108.7 117.3 0 9 3.180 31.6 27.9 141.2 117.4 57.6 61.8 0 12 3.025 164.0 132.3 53.8 52.8 105.9 136.7 158.8 0 40 2.677 159.8 126.0 32.9 81.7 94.8 137.2 150.0 29.0 0 41 2.610 145.2 110.4 83.1 32.6 94.0 140.3 131.4 29.5 54.5 0 45 2.441 102.8 43.3 110.1 93.6 19.3 133.0 71.3 89.7 85.4 74.8 0 82 3.225 92.1 120.0 36.2 128.6 111.5 73.7 108.6 89.3 68.2 118.8 122.8 0 98 1.216 135.9 81.8 67.4 96.7 50.6 154.5 107.6 60.0 44.2 64.7 43.0 CL4 0. 0.4374 0.8459 0.0704 1.000 1.85 0 CL3 2.772 0 CL6 2.731 59.5 0 P21 2.058 114.9 116.1 0 5 3.181 31.0 29.7 126.2 0 6 1.660 27.0 86.4 106.5 57.4 0 8 1.556 127.4 126.7 106.4 127.5 111.4 0 9 1.667 87.8 28.4 106.7 57.6 114.8 110.6 0 23 2.689 149.9 117.5 93.7 134.3 137.9 26.5 93.1 0 49 1.177 119.3 63.9 72.7 93.2 144.1 102.8 39.0 76.8 0 70 1.145 154.1 146.2 57.4 174.3 127.3 49.2 117.9 40.3 83.5 0 79 2.615 120.9 61.7 86.6 91.1 147.9 91.8 33.5 67.5 15.9 84.5 CL5 0. -0.1247 0.7489 0.1151 1.000 1.96 0 P7 2.767 0 P12 2.806 57.4 0 4 1.555 113.5 117.4 0 16 1.658 132.6 130.1 101.8 0 18 2.628 125.8 158.1 82.4 29.2 0 20 3.198 27.2 31.0 114.1 144.0 151.4 0 22 1.668 27.3 83.2 112.1 110.5 98.5 54.3 0 25 1.502 87.5 30.2 109.7 109.8 137.7 61.1 112.5 0 30 2.544 114.8 146.8 31.5 80.4 54.7 130.6 98.9 139.5 0 32 3.055 132.1 167.1 52.9 52.9 29.4 155.6 108.0 139.5 27.5 0 54 2.882 42.4 98.5 86.8 114.0 91.6 67.6 25.6 128.4 74.8 89.8 0 62 3.006 93.9 36.8 100.8 109.9 135.6 66.8 119.9 9.3 130.3 131.8 132.7 0 75 2.704 135.7 89.5 53.2 90.6 96.2 112.4 157.4 65.2 76.0 77.8 137.4 0 77 3.237 73.6 123.7 57.7 102.6 73.8 94.8 57.8 147.3 42.0 60.8 32.9 0 83 1.145 141.8 157.1 49.9 52.5 34.5 161.4 118.5 129.0 30.9 10.6 99.4 0 87 1.998 110.2 101.1 132.5 31.5 57.0 113.2 98.4 89.5 111.2 84.0 115.1 0 93 2.204 95.8 59.2 61.1 129.5 133.9 74.0 120.0 50.1 92.5 108.5 111.9 0 99 2.046 82.1 41.6 142.7 88.5 116.9 64.6 97.0 34.5 163.0 139.2 121.8 0 103 1.414 111.7 69.3 58.1 113.5 119.8 88.6 136.0 51.9 87.8 97.9 125.2 CL6 0. 0.3801 0.5596 0.0399 1.000 2.70 0 CL3 2.729 0 CL4 2.731 61.0 0 P9 1.991 136.0 131.4 0 P22 2.013 110.3 118.0 98.4 0 5 1.575 32.7 91.2 107.2 108.7 0 6 3.106 28.8 32.2 142.4 119.0 59.6 0 9 1.492 93.1 32.1 108.2 109.5 122.2 64.3 0 45 1.927 60.4 121.4 92.9 82.3 32.8 89.2 153.5 0 49 2.453 84.8 25.5 121.0 102.9 116.3 56.7 13.1 143.9 0 79 2.742 117.9 57.1 91.2 94.4 147.4 89.3 25.4 175.0 33.4 0 98 2.825 25.2 84.7 114.5 108.5 7.6 52.8 116.2 37.9 109.5 141.6 P7 0. -0.1236 0.7934 0.0453 1.000 2.48 0 CL5 2.767 0 P12 2.676 62.0 0 P15 1.983 126.2 116.1 0 P16 2.051 122.4 129.1 100.0 0 20 1.466 93.0 32.8 107.5 104.7 0 22 1.496 30.8 91.0 105.9 113.0 123.2 0 54 2.046 71.8 131.3 102.9 65.4 149.3 49.1 0 60 2.887 120.0 58.0 80.3 97.7 30.0 146.5 163.1 0 78 2.148 106.5 160.7 83.1 41.5 146.2 81.9 34.8 131.5 0 86 2.138 93.6 114.4 34.6 115.7 126.5 71.3 82.0 107.9 80.4 0 92 2.107 94.5 43.2 74.2 133.4 40.6 112.9 161.0 35.9 155.5 86.0 P8 0. 0.1051 0.1048 0.1387 1.000 2.89 0 P13 2.778 0 P14 2.811 58.7 0 11 1.609 127.3 119.1 0 15 3.028 166.3 133.7 56.0 0 17 3.160 29.7 29.4 125.6 163.1 0 33 1.576 28.1 86.8 117.1 138.8 57.7 0 34 1.612 117.4 117.6 108.8 54.3 125.2 105.4 0 35 1.643 85.0 26.8 109.2 107.0 56.1 112.7 102.6 0 36 2.711 146.7 122.1 83.4 27.5 144.4 132.2 29.5 97.7 0 43 2.641 157.6 119.3 31.3 30.1 141.9 145.0 83.9 97.4 55.3 0 48 3.167 60.9 22.5 99.1 132.8 33.9 87.1 138.9 38.3 134.5 108.2 0 53 2.950 97.3 42.9 81.7 96.4 68.5 124.0 117.9 28.0 100.3 76.4 36.9 0 55 1.523 84.9 38.9 80.5 108.7 58.2 109.6 134.2 36.2 116.5 84.1 24.4 0 67 2.659 131.1 170.1 56.4 36.6 160.3 103.1 60.2 143.6 50.7 51.8 155.5 0 71 2.790 104.2 106.3 123.3 68.4 110.8 96.5 14.5 96.1 42.5 97.6 128.6 0 91 2.066 28.8 74.3 98.9 147.6 47.1 30.2 135.5 100.2 160.0 130.0 65.0 0 100 1.745 18.2 56.9 145.4 155.2 33.0 35.3 101.2 80.0 129.5 174.6 66.9 P9 0. 0.4218 0.3964 0.0111 1.000 3.24 0 CL6 1.991 0 56 1.261 92.1 2 P9 3.582 103.9 17.0 20 P21 3.630 92.9 134.1 143.0 33 56 2.404 109.9 25.9 8.8 145.5 P10 0. 0.5537 0.0284 0.1797 1.000 2.43 0 CL1 2.783 0 CL2 2.733 60.5 0 P17 2.015 117.1 115.9 0 10 1.633 26.9 87.4 108.8 0 14 1.616 89.1 28.6 105.9 115.9 0 21 3.118 31.3 30.1 126.2 57.7 58.3 0 26 1.635 122.2 124.2 109.5 107.1 109.4 124.2 0 39 2.685 145.3 116.1 95.9 134.1 92.1 132.2 27.0 0 57 2.230 142.6 83.2 85.7 165.1 54.8 111.4 69.4 43.6 0 61 2.154 81.3 49.0 66.9 101.1 49.4 66.1 150.8 124.4 81.4 0 76 2.161 79.2 71.0 163.7 85.6 72.8 67.6 57.4 68.1 80.5 118.8 0 95 1.988 63.2 77.6 55.8 67.9 91.5 72.5 158.0 151.3 120.8 44.6 139.6 0 102 1.779 146.8 103.5 96.0 145.3 78.1 124.4 39.8 14.5 29.6 111.0 67.8 53 89 3.366 50.7 106.9 79.8 30.0 133.7 81.0 111.5 133.6 164.9 96.6 113.2 P11 0. 0.2368 0.1411 0.2435 1.000 1.84 0 P14 2.016 24 P23 3.496 149.2 26 P24 3.599 151.6 59.0 43 73 2.849 152.5 47.6 33.9 P12 0. -0.0922 0.4939 0.0724 1.000 2.81 0 CL5 2.806 0 P7 2.676 60.6 0 P18 2.000 123.8 131.8 0 19 1.610 114.6 112.4 107.2 0 20 1.647 87.8 28.8 110.2 111.6 0 25 1.686 26.6 87.2 108.5 104.7 114.3 0 31 2.726 139.4 107.2 93.9 29.6 93.0 134.3 0 58 3.134 143.0 86.6 90.0 60.3 64.6 159.6 32.0 0 60 2.704 125.4 64.9 94.3 83.4 39.5 151.7 57.3 26.0 0 62 1.842 77.5 137.4 65.6 90.9 156.8 51.6 109.8 135.8 156.6 0 92 1.838 99.8 51.7 131.5 66.0 46.2 119.8 55.6 43.4 38.6 153.7 0 93 2.531 48.5 90.8 75.4 139.7 104.4 41.6 161.8 157.8 136.9 52.5 142.0 0 99 1.865 46.8 88.0 132.3 69.2 115.1 38.2 97.8 122.2 130.5 66.9 92.0 0 103 2.658 29.8 83.3 94.5 126.8 104.8 22.6 156.2 169.4 143.7 54.7 129.2 0 104 3.332 165.0 104.4 65.6 69.0 77.5 168.2 40.3 24.5 39.5 117.4 67.6 P13 0. 0.0501 0.3358 0.1791 1.000 2.12 0 P8 2.778 0 P14 2.742 61.2 0 P24 2.033 111.4 106.9 0 13 1.607 129.3 133.4 107.5 0 17 1.564 88.8 28.3 104.2 111.9 0 28 2.693 154.2 120.7 93.0 28.2 93.3 0 33 1.573 28.1 89.3 103.8 111.5 116.9 139.6 0 35 3.102 31.9 29.6 109.3 143.1 57.8 146.4 59.8 0 48 3.033 65.9 23.6 128.7 111.2 29.6 105.7 92.0 40.7 0 55 3.047 29.9 37.6 127.4 125.0 61.8 135.3 56.1 18.5 36.2 0 64 2.112 96.4 42.0 116.6 94.1 18.7 79.0 122.4 68.8 30.6 66.8 0 66 2.085 94.3 123.8 129.3 35.1 119.9 62.6 78.7 114.6 101.4 96.6 102.2 0 91 1.390 45.8 86.7 143.5 83.8 103.2 109.0 41.3 66.9 73.7 50.8 96.4 0 100 1.246 25.9 59.4 86.8 151.8 86.8 179.8 40.4 33.8 74.5 44.9 101.1 0 105 3.205 101.3 109.3 139.6 32.3 99.4 53.0 93.8 110.9 85.7 92.6 81.2 P14 0. 0.1388 0.0875 0.2117 1.000 2.28 0 P8 2.811 0 P11 2.016 127.3 0 P13 2.742 60.0 119.9 0 P23 1.992 119.9 101.1 126.7 0 17 1.553 87.9 109.6 28.5 109.2 0 33 3.145 30.0 129.0 30.0 129.9 58.1 0 35 1.534 28.8 110.2 88.3 109.1 116.5 58.4 0 48 1.216 95.5 134.9 91.7 36.5 82.5 94.8 101.3 0 53 2.111 72.1 110.7 124.4 57.5 139.3 98.8 52.3 65.3 0 55 1.886 30.5 140.2 80.0 89.7 102.4 53.6 31.6 71.3 45.3 0 64 1.834 102.5 114.5 50.3 83.4 25.8 76.2 130.0 60.3 124.6 104.7 0 91 3.003 41.5 144.6 27.5 112.5 49.5 19.7 69.7 76.3 97.0 53.7 61.0 0 100 2.365 38.2 115.7 27.0 142.8 54.9 13.9 63.8 106.7 109.9 65.6 77.2 42 73 2.985 78.2 98.1 134.8 59.9 152.0 107.0 54.0 75.0 12.6 54.8 135.2 P15 0. -0.0438 0.9012 0.0259 1.000 2.39 0 P7 1.983 0 60 3.215 62.3 0 86 1.236 79.6 127.4 0 90 1.810 95.4 88.2 132.4 7 P15 3.260 162.1 114.9 112.0 66.7 34 58 3.267 99.4 38.5 133.1 94.5 82.8 38 67 3.009 123.3 134.7 46.1 130.6 72.2 106.5 54 90 3.040 164.7 118.0 90.0 99.9 33.2 79.5 44.3 59 104 3.091 119.2 148.7 80.7 60.6 52.9 134.2 73.2 69.2 60 104 2.832 124.2 63.4 127.4 94.7 60.5 25.0 87.9 54.8 113.4 P16 0. -0.2157 0.8716 0.0102 1.000 2.68 0 P7 2.051 0 50 1.200 156.3 0 54 2.215 57.2 103.1 0 78 1.492 72.7 97.9 32.8 0 90 2.546 74.4 124.4 95.8 72.0 21 P21 3.581 170.3 31.6 132.5 115.9 103.2 29 47 3.340 131.4 45.6 80.6 58.7 88.4 57.2 48 81 2.788 104.4 52.3 65.5 84.7 156.1 81.6 74.4 57 96 2.993 94.8 101.2 150.4 155.1 84.0 75.5 128.8 119.7 58 97 2.793 159.7 40.5 123.0 97.9 85.6 22.1 42.3 92.3 86.5 P17 0. 0.6234 -0.1623 0.1939 1.000 2.65 0 P10 2.015 0 61 2.302 59.4 0 63 1.205 138.3 106.1 0 72 2.166 153.3 100.1 59.8 0 95 1.874 61.4 42.9 81.5 116.9 15 P19 3.597 119.0 131.5 99.9 59.8 174.1 49 82 2.672 101.3 160.4 90.8 97.0 133.9 52.0 50 84 2.713 142.7 157.3 55.1 60.5 132.3 51.6 42.3 52 88 2.787 119.2 178.2 75.7 80.8 138.0 47.7 18.0 24.3 P18 0. -0.1486 0.2821 0.0652 1.000 3.32 0 P12 2.000 0 62 2.086 53.5 0 93 2.801 60.9 46.3 0 104 3.098 78.4 118.6 137.0 22 P22 3.675 92.0 134.3 93.0 73.9 32 54 2.451 162.0 119.6 129.0 94.0 101.5 44 77 2.871 150.5 100.2 91.7 130.6 100.9 37.8 46 78 2.555 149.3 146.6 147.5 71.0 78.4 29.0 60.1 P19 0. 0.5585 0.4884 0.2355 1.000 1.06 0 CL2 1.963 0 59 1.706 37.2 0 82 2.872 68.6 102.1 12 P17 3.597 94.6 107.2 47.2 24 P23 3.510 119.4 118.1 116.1 134.7 35 64 3.323 162.6 145.6 112.3 98.0 43.7 36 65 2.470 121.8 156.7 66.3 80.3 57.1 49.6 40 72 3.128 84.6 77.9 74.5 36.7 155.7 112.6 115.6 P20 0. 0.7055 0.3369 0.2359 1.000 1.27 0 CL2 1.997 0 44 1.232 123.0 0 59 1.493 36.6 125.8 0 61 2.236 59.0 152.7 73.7 0 68 2.627 68.0 92.0 104.5 62.5 27 44 3.336 107.4 128.3 101.0 52.1 96.8 40 72 2.914 90.0 38.0 88.3 146.8 96.9 161.0 41 72 2.248 145.3 91.3 127.9 88.5 109.7 37.9 124.1 P21 0. 0.3705 1.0503 0.0597 1.000 1.58 0 CL4 2.058 0 47 3.321 73.5 0 49 2.044 33.3 50.0 0 70 1.733 33.8 97.4 47.5 0 79 3.231 53.9 46.3 21.2 58.4 0 97 1.445 97.0 34.1 82.4 127.8 80.2 1 P9 3.630 121.9 111.9 104.7 91.1 87.3 119.2 10 P16 3.581 130.2 57.7 99.8 139.4 83.1 46.6 73.0 28 45 2.845 152.0 133.9 154.8 121.7 136.5 110.0 50.2 76.3 30 50 2.635 119.7 51.1 87.6 125.6 69.9 50.1 69.7 13.8 84.6 P22 0. 0.2740 0.5607 0.0131 1.000 2.99 0 CL6 2.013 0 47 1.615 84.9 0 96 1.940 106.8 140.6 14 P18 3.675 144.3 68.8 108.9 P23 0. 0.1060 -0.1062 0.2357 1.000 2.46 0 P14 1.992 0 48 1.247 35.5 0 53 1.975 64.3 70.3 3 P11 3.496 105.3 135.5 72.4 16 P19 3.510 109.9 83.7 139.8 140.7 25 P24 3.497 109.0 104.2 44.9 61.9 119.7 37 65 3.000 88.6 85.4 152.6 122.1 43.7 160.7 42 73 2.628 79.2 90.4 20.3 53.2 150.9 34.8 164.1 P24 0. 0.1131 0.5435 0.1850 1.000 1.63 0 P13 2.033 0 73 2.012 178.8 0 100 2.323 32.4 148.0 0 101 1.972 90.6 90.6 70.8 4 P11 3.599 126.7 52.2 118.8 126.1 23 P23 3.497 131.1 48.3 161.0 127.0 59.0 31 53 2.517 157.0 23.1 165.4 95.1 66.1 33.6 1 70. 0.4274 0.5207 0.1470 1.000 1.83 0 CL3 1.690 0 40 1.558 111.0 0 98 1.661 42.6 76.5 2 69. 0.3039 0.6364 0.1162 1.000 1.94 0 CL3 1.568 0 41 1.541 114.1 3 69. 0.6813 0.2593 0.1322 1.000 2.32 0 CL1 1.565 0 24 1.363 121.3 0 68 1.457 84.6 97.1 0 74 1.286 46.6 82.0 114.9 4 69. -0.2042 0.7526 0.1234 1.000 1.93 0 CL5 1.555 0 30 1.463 114.9 0 83 1.197 47.0 77.0 0 93 1.991 75.7 169.0 110.8 0 103 1.447 56.1 159.4 85.1 25.7 5 63. 0.3822 0.4784 0.0765 1.000 2.54 0 CL3 1.640 0 CL4 3.181 60.6 0 CL6 1.575 116.1 59.1 0 45 1.045 129.4 144.9 92.4 0 98 1.280 47.2 106.0 163.1 97.9 6 62. 0.4214 0.7681 0.1073 1.000 1.69 0 CL3 1.497 0 CL4 1.660 122.7 0 CL6 3.106 61.5 61.3 7 60. 0.5551 0.3542 0.1006 1.000 2.48 0 CL1 1.683 0 29 1.472 115.7 0 74 1.291 43.3 77.3 8 60. 0.5192 0.9075 0.0746 1.000 1.65 0 CL4 1.556 0 23 1.470 125.4 0 70 1.186 47.0 94.6 9 57. 0.4153 0.7221 0.0360 1.000 2.40 0 CL3 3.180 0 CL4 1.667 60.6 0 CL6 1.492 59.0 119.5 0 49 1.056 98.9 44.5 148.2 0 79 1.533 167.2 109.5 130.0 69.0 10 54. 0.5669 0.1003 0.1426 1.000 2.61 0 CL1 1.520 0 CL2 3.120 62.9 0 P10 1.633 123.9 61.1 11 53. 0.0600 -0.0438 0.1169 1.000 3.39 0 P8 1.609 0 43 1.516 115.3 0 55 2.025 47.9 109.7 12 53. 0.3097 0.4263 0.1604 1.000 1.96 0 CL3 3.025 0 40 1.467 62.2 0 41 1.489 59.6 110.1 0 51 0.980 102.4 120.6 106.9 13 53. -0.0348 0.3892 0.1784 1.000 2.07 0 P13 1.607 0 28 1.486 121.0 0 66 1.202 94.8 140.8 0 91 2.008 43.5 154.5 52.0 0 105 2.037 122.7 97.3 45.9 83.6 14 52. 0.5692 0.1552 0.2121 1.000 1.90 0 CL1 3.197 0 CL2 1.527 60.4 0 P10 1.616 60.5 120.9 0 57 1.851 138.9 158.1 79.7 0 59 1.996 95.3 36.7 152.1 125.8 0 61 1.650 77.1 82.4 82.6 109.4 78.2 15 52. 0.1591 -0.0818 0.0818 1.000 3.71 0 P8 3.028 0 36 1.398 63.5 0 43 1.520 60.7 116.6 0 67 1.820 60.6 90.2 87.4 16 51. -0.0737 0.8279 0.1510 1.000 1.47 0 CL5 1.658 0 18 1.430 116.4 0 83 1.323 43.4 81.9 0 87 1.044 92.5 133.1 135.8 17 51. 0.0830 0.2310 0.2120 1.000 2.02 0 P8 3.160 0 P13 1.564 61.5 0 P14 1.553 62.7 123.2 0 48 1.843 73.3 125.6 40.9 0 64 0.805 124.2 122.9 97.0 61.7 0 100 1.946 29.3 39.8 84.3 102.5 146.1 18 48. -0.1001 0.9779 0.1632 1.000 1.09 0 CL5 2.628 0 16 1.430 34.4 0 32 1.501 91.3 113.0 0 83 1.806 21.1 46.5 71.2 19 48. -0.0050 0.4496 0.0775 1.000 2.80 0 P12 1.610 0 31 1.546 119.5 0 92 1.888 62.8 82.1 0 99 1.985 61.4 166.2 86.9 20 48. -0.1195 0.6166 0.0389 1.000 2.87 0 CL5 3.198 0 P7 1.466 59.8 0 P12 1.647 61.2 118.5 0 60 1.777 158.8 125.6 104.3 0 92 1.378 95.8 95.6 74.2 64.1 21 46. 0.5999 0.3920 0.1708 1.000 1.78 0 CL1 1.622 0 CL2 1.562 121.7 0 P10 3.118 62.9 61.2 0 82 1.909 119.3 108.5 130.0 0 84 1.279 130.5 93.4 149.2 72.1 0 88 1.137 127.9 106.8 143.0 15.0 57.1 22 46. -0.1187 0.8652 0.0808 1.000 2.03 0 CL5 1.668 0 P7 1.496 121.9 0 54 1.555 126.8 84.2 23 45. 0.5515 0.9838 0.0471 1.000 1.72 0 CL4 2.689 0 8 1.470 28.1 0 38 1.492 143.6 117.6 0 70 1.962 22.2 37.0 150.6 24 45. 0.7168 0.3950 0.1232 1.000 2.12 0 CL1 2.554 0 3 1.363 31.6 0 37 1.669 90.4 105.4 0 74 1.740 22.5 47.1 67.9 25 44. -0.1017 0.5741 0.1109 1.000 2.33 0 CL5 1.502 0 P12 1.686 123.2 0 62 1.543 161.6 69.4 0 93 1.693 87.0 97.0 77.6 0 99 1.173 99.0 79.2 96.6 173.9 0 103 1.278 60.5 126.9 101.5 32.9 152.3 26 43. 0.4673 -0.0357 0.1735 1.000 2.66 0 P10 1.635 0 39 1.435 121.9 0 76 1.882 75.5 111.3 0 102 1.171 76.7 46.7 90.2 27 43. -0.1405 0.4629 0.2038 1.000 1.77 0 28 1.522 28 43. -0.0560 0.4712 0.2088 1.000 1.66 0 P13 2.693 0 13 1.486 30.8 0 27 1.522 136.9 107.5 29 42. 0.5911 0.5002 0.0892 1.000 2.27 0 CL1 2.673 0 7 1.472 34.6 0 37 1.522 89.3 108.2 0 74 1.731 18.0 46.7 71.3 30 42. -0.2252 0.9090 0.1371 1.000 1.52 0 CL5 2.544 0 4 1.463 33.7 0 32 1.421 96.7 116.7 0 83 1.669 20.6 44.4 77.4 31 42. 0.0252 0.3759 0.0468 1.000 3.20 0 P12 2.726 0 19 1.546 30.9 0 42 1.476 133.5 109.9 0 58 1.664 87.6 116.0 105.7 32 42. -0.1790 0.9662 0.1684 1.000 1.11 0 CL5 3.055 0 18 1.501 59.3 0 30 1.421 55.8 109.0 0 69 1.983 109.0 73.1 103.4 0 83 1.942 6.2 61.7 57.0 115.0 0 85 1.059 154.7 114.9 111.3 49.4 160.7 33 40. 0.0598 0.2655 0.1430 1.000 2.56 0 P8 1.576 0 P13 1.573 123.8 0 P14 3.145 63.2 60.7 0 91 1.060 101.4 60.0 72.6 0 100 1.021 81.4 52.3 33.8 95.3 34 40. 0.1706 0.1629 0.1194 1.000 2.90 0 P8 1.612 0 36 1.530 119.2 0 71 1.294 147.3 89.4 35 38. 0.1519 0.0340 0.1759 1.000 2.68 0 P8 1.643 0 P13 3.102 63.2 0 P14 1.534 124.4 62.1 0 53 1.687 124.7 125.3 81.8 0 55 0.990 65.3 77.6 94.3 65.0 36 38. 0.2077 0.0361 0.0997 1.000 3.30 0 P8 2.711 0 15 1.398 89.0 0 34 1.530 31.3 114.5 0 71 1.993 70.9 149.9 40.5 37 37. 0.6685 0.4508 0.0843 1.000 2.37 0 CL1 3.060 0 24 1.669 56.6 0 29 1.522 60.9 106.8 0 74 1.904 1.5 57.8 59.5 0 94 1.319 123.9 87.8 98.2 123.9 38 37. 0.6345 0.9880 0.0521 1.000 1.62 0 23 1.492 0 80 1.333 128.9 0 81 1.018 133.5 97.6 39 36. 0.4366 -0.1053 0.2011 1.000 2.58 0 P10 2.685 0 26 1.435 31.1 0 46 1.631 138.7 110.7 0 57 1.873 55.2 84.8 139.8 0 102 1.061 24.9 53.4 142.8 31.4 40 33. 0.3834 0.3688 0.1563 1.000 2.07 0 CL3 2.677 0 1 1.558 36.1 0 12 1.467 88.8 107.6 0 76 2.006 129.4 106.1 141.8 0 98 1.995 25.2 54.0 98.1 116.3 41 32. 0.2652 0.4806 0.1262 1.000 2.17 0 CL3 2.610 0 2 1.541 33.2 0 12 1.489 90.9 106.1 0 51 2.006 93.0 93.1 27.9 0 71 1.919 129.2 154.7 88.7 108.4 42 32. 0.1015 0.4368 0.0475 1.000 3.03 0 31 1.476 43 31. 0.1074 -0.1666 0.1021 1.000 3.73 0 P8 2.641 0 11 1.516 33.4 0 15 1.520 89.2 111.6 44 27. 0.7459 0.4580 0.2359 1.000 1.01 0 P20 1.232 45 27. 0.3419 0.3913 0.0660 1.000 2.82 0 CL3 2.441 0 CL6 1.927 76.3 0 5 1.045 31.3 54.8 0 98 1.760 28.1 99.9 46.1 46 23. 0.3458 -0.0924 0.1924 1.000 2.68 0 39 1.631 0 52 1.560 99.8 47 23. 0.2881 0.7539 0.0076 1.000 2.65 0 P21 3.321 0 P22 1.615 133.6 48 23. 0.0848 0.0049 0.2142 1.000 2.44 0 P8 3.167 0 P13 3.033 53.2 0 P14 1.216 62.1 64.6 0 P23 1.247 138.0 163.8 108.0 0 17 1.843 72.9 24.8 56.7 139.1 0 53 1.947 65.5 117.9 80.1 72.7 130.4 0 55 1.888 19.5 72.3 71.1 120.2 92.3 47.8 0 64 1.623 94.6 41.5 79.1 124.8 25.9 156.3 113.9 49 23. 0.4155 0.8504 0.0401 1.000 2.11 0 CL4 1.177 0 CL6 2.453 90.6 0 P21 2.044 74.0 130.0 0 9 1.056 96.5 18.7 148.7 0 70 1.547 47.4 137.1 55.7 136.5 0 79 1.518 151.9 83.8 129.6 70.5 127.8 50 23. -0.2778 0.9242 0.0008 1.000 2.69 0 P16 1.200 0 78 2.040 46.4 58 97 2.035 117.0 110.3 51 22. 0.3052 0.5126 0.1773 1.000 1.65 0 12 0.980 0 41 2.006 45.3 52 22. 0.3345 0.0164 0.1590 1.000 2.76 0 46 1.560 53 21. 0.1401 -0.1538 0.1921 1.000 2.91 0 P8 2.950 0 P14 2.111 65.0 0 P23 1.975 114.6 58.3 0 35 1.687 27.2 46.0 103.7 0 48 1.947 77.6 34.6 37.0 71.6 0 55 1.554 16.3 59.7 101.0 35.3 64.1 42 73 1.034 126.0 140.8 118.3 124.3 154.7 140.7 54 21. -0.1782 0.9881 0.0618 1.000 1.99 0 CL5 2.882 0 P7 2.046 65.8 0 P16 2.215 111.8 57.4 0 22 1.555 27.6 46.7 102.8 0 77 1.767 84.7 142.8 121.2 111.0 0 78 1.256 142.8 77.0 40.1 119.9 128.2 55 21. 0.1014 -0.0131 0.1684 1.000 2.86 0 P8 1.523 0 P13 3.047 65.2 0 P14 1.886 110.6 62.4 0 11 2.025 51.6 100.9 161.3 0 35 0.990 78.5 83.9 54.2 119.0 0 48 1.888 136.1 71.5 37.6 149.3 90.3 0 53 1.554 147.0 136.0 75.0 122.8 79.7 68.1 56 21. 0.4806 0.4791 0.0128 1.000 3.03 0 P9 1.261 33 56 1.384 130.7 57 21. 0.5191 -0.0096 0.2305 1.000 2.09 0 P10 2.230 0 14 1.851 45.5 0 39 1.873 81.3 117.5 0 102 1.114 52.2 88.9 29.7 58 21. -0.0232 0.4198 0.0072 1.000 3.48 0 P12 3.134 0 31 1.664 60.4 0 60 1.376 59.3 117.5 0 104 1.387 85.8 89.7 100.6 34 58 1.714 115.6 105.4 86.8 157.9 59 21. 0.6254 0.3401 0.2387 1.000 1.28 0 CL2 1.196 0 P19 1.706 83.1 0 P20 1.493 95.3 135.1 0 14 1.996 49.7 102.0 111.0 60 21. -0.0829 0.5250 0.0049 1.000 3.33 0 P7 2.887 0 P12 2.704 57.1 0 P15 3.215 37.4 83.8 0 20 1.777 24.4 36.2 60.3 0 58 1.376 136.4 94.7 116.3 128.7 0 92 1.709 46.3 42.1 49.3 46.5 90.1 61 21. 0.6564 0.0987 0.2139 1.000 1.95 0 CL1 3.254 0 CL2 2.095 57.9 0 P10 2.154 57.8 80.1 0 P17 2.302 93.9 133.6 53.6 0 P20 2.236 90.8 54.8 134.7 171.5 0 14 1.650 73.3 46.3 48.0 93.3 94.9 0 95 1.578 51.7 109.6 62.1 53.9 125.3 106.9 62 20. -0.0983 0.3849 0.1129 1.000 2.68 0 CL5 3.006 0 P12 1.842 65.7 0 P18 2.086 112.1 60.8 0 25 1.543 9.1 58.9 110.4 0 66 1.753 112.4 153.6 134.0 115.4 0 93 2.031 47.1 81.4 85.7 54.5 117.5 63 20. 0.6781 -0.2208 0.1861 1.000 2.80 0 P17 1.205 0 72 1.876 86.4 64 20. 0.0574 0.1859 0.2236 1.000 2.03 0 P13 2.112 0 P14 1.834 87.7 0 17 0.805 38.4 57.2 0 48 1.623 107.8 40.6 92.5 66 20. -0.0607 0.3035 0.1540 1.000 2.46 0 P13 2.085 0 13 1.202 50.2 0 62 1.753 123.5 122.2 0 91 1.582 41.8 91.3 112.0 0 105 1.479 127.3 98.4 109.0 123.4 67 20. 0.0872 0.0742 0.0701 1.000 3.55 0 P8 2.659 0 15 1.820 82.8 68 20. 0.7022 0.2805 0.1697 1.000 1.95 0 CL1 2.035 0 CL2 2.638 71.7 0 P20 2.627 116.3 44.6 0 3 1.457 50.0 121.6 166.0 69 20. -0.1612 1.1997 0.1581 1.000 0.74 0 32 1.983 0 85 1.523 31.8 61 105 0.791 110.0 114.5 70 20. 0.4605 0.9734 0.0662 1.000 1.62 0 CL4 1.145 0 P21 1.733 88.8 0 8 1.186 83.7 170.1 0 23 1.962 117.5 141.6 48.3 0 49 1.547 49.1 76.9 102.9 98.9 71 19. 0.2258 0.2620 0.1191 1.000 2.68 0 P8 2.790 0 34 1.294 18.2 0 36 1.993 66.7 50.1 0 41 1.919 132.9 148.0 159.9 72 19. 0.7008 -0.3057 0.2314 1.000 2.56 0 P17 2.166 0 63 1.876 33.7 19 P20 2.248 115.4 110.4 73 19. 0.1759 0.7482 0.1918 1.000 1.14 0 P24 2.012 31 53 1.034 107.0 74 19. 0.6232 0.3405 0.1174 1.000 2.32 0 CL1 1.157 0 3 1.286 79.5 0 7 1.291 86.7 154.1 0 24 1.740 122.4 50.9 150.3 0 29 1.731 134.6 144.7 56.0 95.2 0 37 1.904 176.2 96.7 96.8 54.3 49.2 75 19. -0.1840 0.5267 0.1529 1.000 2.10 0 CL5 2.704 0 93 1.740 54.4 0 103 1.527 22.2 32.3 76 19. 0.4599 0.1949 0.1730 1.000 2.22 0 CL1 3.188 0 CL2 2.881 54.2 0 P10 2.161 59.0 63.8 0 26 1.882 97.5 107.9 47.1 0 40 2.006 107.0 113.4 165.3 138.7 77 19. -0.2424 1.0405 0.0881 1.000 1.69 0 CL5 3.237 0 54 1.767 62.4 47 80 1.638 152.1 109.0 78 19. -0.1822 1.0188 0.0301 1.000 2.20 0 P7 2.148 0 P16 1.492 65.8 0 50 2.040 99.1 35.6 0 54 1.256 68.2 107.1 110.7 79 19. 0.4240 0.8151 0.0031 1.000 2.49 0 CL4 2.615 0 CL6 2.742 61.2 0 P21 3.231 39.5 85.7 0 9 1.533 36.9 24.6 67.4 0 49 1.518 12.2 62.8 29.2 40.5 80 19. 0.6812 1.1112 0.0633 1.000 1.26 0 38 1.333 0 81 1.781 34.5 45 77 1.638 110.1 81.6 81 19. 0.6735 0.9027 0.0492 1.000 1.79 0 38 1.018 0 80 1.781 47.9 82 18. 0.5405 0.5866 0.1640 1.000 1.49 0 CL1 3.052 0 CL2 2.825 56.3 0 CL3 3.225 98.3 129.3 0 P19 2.872 96.3 40.3 125.3 0 21 1.909 27.6 31.6 122.5 71.6 0 84 1.944 58.9 47.3 155.7 69.8 38.8 0 88 0.862 42.8 35.6 140.9 68.8 19.9 18.8 83 18. -0.1455 0.8082 0.1378 1.000 1.67 0 CL5 1.145 0 4 1.197 83.2 0 16 1.323 84.1 163.3 0 18 1.806 124.4 145.0 51.6 0 30 1.669 128.5 58.7 138.0 86.3 0 32 1.942 163.2 100.2 95.1 47.1 45.6 0 103 1.799 51.8 53.3 110.1 160.0 111.3 142.1 84 18. 0.6423 0.5140 0.1817 1.000 1.42 0 CL1 2.639 0 CL2 2.077 71.1 0 21 1.279 27.8 48.7 0 82 1.944 82.0 89.2 69.1 0 88 1.162 69.7 79.2 55.3 13.9 85 18. -0.2004 1.0755 0.1772 1.000 0.84 0 32 1.059 0 69 1.523 98.8 61 105 1.986 97.7 21.3 86 18. -0.0320 0.9616 0.0554 1.000 2.01 0 P7 2.138 0 P15 1.236 65.8 87 18. -0.0238 0.7948 0.1439 1.000 1.57 0 CL5 1.998 0 16 1.044 56.0 0 99 2.033 61.0 111.2 88 18. 0.5788 0.5236 0.1701 1.000 1.54 0 CL1 2.488 0 CL2 2.182 72.8 0 21 1.137 31.0 43.3 0 82 0.862 123.6 131.2 145.1 0 84 1.162 84.3 69.2 67.6 147.3 90 18. -0.1039 0.9617 -0.0146 1.000 2.65 0 P15 1.810 0 P16 2.546 88.8 91 18. 0.0174 0.2185 0.1551 1.000 2.57 0 P8 2.066 0 P13 1.390 105.3 0 P14 3.003 64.3 65.7 0 13 2.008 157.4 52.7 104.9 0 33 1.060 48.4 78.7 87.7 114.4 0 66 1.582 160.6 88.9 134.9 36.8 124.8 0 100 1.537 55.6 50.1 51.2 101.9 41.4 135.0 92 18. -0.0428 0.6105 0.0439 1.000 2.80 0 P7 2.107 0 P12 1.838 85.1 0 19 1.888 129.3 51.2 0 20 1.378 43.8 59.6 110.2 0 60 1.709 97.8 99.3 112.0 69.3 93 18. -0.1923 0.5227 0.1080 1.000 2.50 0 CL5 2.204 0 P12 2.531 72.3 0 P18 2.801 116.0 43.7 0 4 1.991 43.1 113.0 154.3 0 25 1.693 42.9 41.4 79.5 85.1 0 62 2.031 90.4 46.0 48.0 129.3 47.9 0 75 1.740 85.7 129.6 130.1 70.6 92.6 90.9 0 103 0.932 24.9 87.5 127.7 42.4 48.3 87.1 61.1 56 94 2.034 106.0 125.6 111.2 71.1 144.2 158.7 103.7 113.5 94 18. 0.7008 0.5960 0.0896 1.000 2.02 0 37 1.319 55 93 2.034 99.3 95 18. 0.6609 0.0285 0.1769 1.000 2.40 0 CL1 2.591 0 CL2 3.016 58.9 0 P10 1.988 73.5 62.3 0 P17 1.874 133.5 109.3 62.8 0 61 1.578 99.7 40.9 73.3 83.2 96 18. 0.2180 0.4156 0.0376 1.000 3.09 0 P22 1.940 97 18. 0.3016 0.9641 0.0465 1.000 1.90 0 P21 1.445 30 50 2.035 96.9 98 18. 0.3807 0.4564 0.1086 1.000 2.31 0 CL3 1.216 0 CL6 2.825 73.0 0 1 1.661 70.0 132.5 0 5 1.280 82.1 9.3 137.9 0 40 1.995 110.6 176.2 49.4 166.9 0 45 1.760 108.9 42.2 172.7 36.0 135.4 99 18. -0.0378 0.5951 0.1121 1.000 2.24 0 CL5 2.046 0 P12 1.865 91.6 0 19 1.985 138.6 49.3 0 25 1.173 46.5 62.6 108.7 0 87 2.033 58.7 147.8 151.5 98.3 100 18. 0.0992 0.2737 0.1654 1.000 2.33 0 P8 1.745 0 P13 1.246 135.9 0 P14 2.365 84.9 93.6 0 P24 2.323 158.0 60.9 110.8 0 17 1.946 117.7 53.4 40.8 83.3 0 33 1.021 63.3 87.3 132.4 111.0 125.7 0 91 1.537 77.7 58.8 98.4 113.5 82.5 43.3 101 17. 0.1192 0.5367 0.1354 1.000 2.07 0 P24 1.972 102 17. 0.4860 -0.0339 0.2039 1.000 2.39 0 P10 1.779 0 26 1.171 63.5 0 39 1.061 140.6 79.8 0 57 1.114 98.2 161.3 118.9 103 17. -0.1627 0.6034 0.1208 1.000 2.22 0 CL5 1.414 0 P12 2.658 80.9 0 4 1.447 65.8 131.9 0 25 1.278 67.6 30.5 132.9 0 75 1.527 133.7 134.1 93.5 124.2 0 83 1.799 39.5 120.1 41.6 100.8 97.4 0 93 0.932 139.0 72.0 111.8 98.8 86.6 153.1 104 17. -0.0590 0.2692 0.0062 1.000 3.80 0 P12 3.332 0 P18 3.098 36.0 0 58 1.387 69.7 105.6 105 17. -0.1214 0.2273 0.1684 1.000 2.52 0 P13 3.205 0 13 2.037 25.0 0 66 1.479 31.2 35.7 39 69 0.791 157.3 152.0 127.6 51 85 1.986 151.3 159.1 163.1 44.2 Atom Code x y z Height Symmetry transformation P9 1 0.4218 1.3964 0.0111 1.29 0.0000+X 1.0000+Y 0.0000+Z P9 2 0.5782 0.6036 -0.0111 2.94 1.0000-X 1.0000-Y 0.0000-Z P11 3 0.2632 -0.3589 0.2565 2.69 0.5000-X -0.5000+Y 0.5000-Z P11 4 0.2632 0.6411 0.2565 0.74 0.5000-X 0.5000+Y 0.5000-Z P14 5 0.1388 1.0875 0.2117 0.33 0.0000+X 1.0000+Y 0.0000+Z P15 6 -0.0438 -0.0988 0.0259 4.34 0.0000+X -1.0000+Y 0.0000+Z P15 7 0.0438 1.0988 -0.0259 2.40 0.0000-X 2.0000-Y 0.0000-Z P15 8 0.0438 0.0988 -0.0259 4.35 0.0000-X 1.0000-Y 0.0000-Z P16 9 0.7843 0.8716 0.0102 2.12 1.0000+X 0.0000+Y 0.0000+Z P16 10 0.2157 1.1284 -0.0102 2.11 0.0000-X 2.0000-Y 0.0000-Z P16 11 0.2157 0.1284 -0.0102 4.06 0.0000-X 1.0000-Y 0.0000-Z P17 12 0.6234 0.8377 0.1939 0.70 0.0000+X 1.0000+Y 0.0000+Z P18 13 -0.1486 1.2821 0.0652 1.37 0.0000+X 1.0000+Y 0.0000+Z P18 14 0.1486 0.7179 -0.0652 3.42 0.0000-X 1.0000-Y 0.0000-Z P19 15 0.5585 -0.5116 0.2355 3.00 0.0000+X -1.0000+Y 0.0000+Z P19 16 -0.0585 -0.0116 0.2645 2.12 0.5000-X -0.5000+Y 0.5000-Z P20 17 0.7055 -0.6631 0.2359 3.21 0.0000+X -1.0000+Y 0.0000+Z P20 18 0.7945 0.8369 0.2641 0.00 1.5000-X 0.5000+Y 0.5000-Z P20 19 0.7945 -0.1631 0.2641 1.95 1.5000-X -0.5000+Y 0.5000-Z P21 20 0.3705 0.0503 0.0597 3.53 0.0000+X -1.0000+Y 0.0000+Z P21 21 -0.3705 0.9497 -0.0597 3.21 0.0000-X 2.0000-Y 0.0000-Z P22 22 -0.2740 0.4393 -0.0131 3.75 0.0000-X 1.0000-Y 0.0000-Z P23 23 0.1060 0.8938 0.2357 0.52 0.0000+X 1.0000+Y 0.0000+Z P23 24 0.3940 0.3938 0.2643 1.08 0.5000-X 0.5000+Y 0.5000-Z P24 25 0.1131 -0.4565 0.1850 3.58 0.0000+X -1.0000+Y 0.0000+Z P24 26 0.3869 0.0435 0.3150 1.33 0.5000-X -0.5000+Y 0.5000-Z 44 27 0.7541 -0.0420 0.2641 1.73 1.5000-X -0.5000+Y 0.5000-Z 45 28 0.3419 1.3913 0.0660 0.88 0.0000+X 1.0000+Y 0.0000+Z 47 29 -0.2881 1.2461 -0.0076 2.14 0.0000-X 2.0000-Y 0.0000-Z 50 30 0.2778 1.0758 -0.0008 2.10 0.0000-X 2.0000-Y 0.0000-Z 53 31 0.1401 0.8462 0.1921 0.96 0.0000+X 1.0000+Y 0.0000+Z 54 32 -0.1782 -0.0119 0.0618 3.93 0.0000+X -1.0000+Y 0.0000+Z 56 33 0.5194 0.5209 -0.0128 3.15 1.0000-X 1.0000-Y 0.0000-Z 58 34 0.0232 0.5802 -0.0072 3.26 0.0000-X 1.0000-Y 0.0000-Z 64 35 0.4426 0.6859 0.2764 0.38 0.5000-X 0.5000+Y 0.5000-Z 65 36 0.4381 0.6243 0.2123 1.06 0.0000+X 0.0000+Y 0.0000+Z 65 37 0.0619 0.1243 0.2877 1.59 0.5000-X -0.5000+Y 0.5000-Z 67 38 0.0872 1.0742 0.0701 1.60 0.0000+X 1.0000+Y 0.0000+Z 69 39 -0.1612 0.1997 0.1581 2.68 0.0000+X -1.0000+Y 0.0000+Z 72 40 0.7008 0.6943 0.2314 0.61 0.0000+X 1.0000+Y 0.0000+Z 72 41 0.7992 0.1943 0.2686 1.21 1.5000-X 0.5000+Y 0.5000-Z 73 42 0.1759 -0.2518 0.1918 3.09 0.0000+X -1.0000+Y 0.0000+Z 73 43 0.3241 0.2482 0.3082 1.03 0.5000-X -0.5000+Y 0.5000-Z 77 44 -0.2424 0.0405 0.0881 3.64 0.0000+X -1.0000+Y 0.0000+Z 77 45 0.7576 1.0405 0.0881 1.14 1.0000+X 0.0000+Y 0.0000+Z 78 46 -0.1822 0.0188 0.0301 4.15 0.0000+X -1.0000+Y 0.0000+Z 80 47 -0.3188 1.1112 0.0633 1.81 -1.0000+X 0.0000+Y 0.0000+Z 81 48 -0.3265 0.9027 0.0492 2.34 -1.0000+X 0.0000+Y 0.0000+Z 82 49 0.5405 -0.4134 0.1640 3.44 0.0000+X -1.0000+Y 0.0000+Z 84 50 0.6423 -0.4860 0.1817 3.37 0.0000+X -1.0000+Y 0.0000+Z 85 51 -0.2004 0.0755 0.1772 2.78 0.0000+X -1.0000+Y 0.0000+Z 88 52 0.5788 -0.4764 0.1701 3.49 0.0000+X -1.0000+Y 0.0000+Z 89 53 0.6246 -0.0144 0.1076 3.10 0.0000+X -1.0000+Y 0.0000+Z 90 54 0.1039 1.0383 0.0146 2.14 0.0000-X 2.0000-Y 0.0000-Z 93 55 0.8077 0.5227 0.1080 1.95 1.0000+X 0.0000+Y 0.0000+Z 94 56 -0.2992 0.5960 0.0896 2.58 -1.0000+X 0.0000+Y 0.0000+Z 96 57 -0.2180 0.5844 -0.0376 3.65 0.0000-X 1.0000-Y 0.0000-Z 97 58 -0.3016 1.0359 -0.0465 2.89 0.0000-X 2.0000-Y 0.0000-Z 104 59 -0.0590 1.2692 0.0062 1.85 0.0000+X 1.0000+Y 0.0000+Z 104 60 0.0590 0.7308 -0.0062 2.94 0.0000-X 1.0000-Y 0.0000-Z 105 61 -0.1214 1.2273 0.1684 0.57 0.0000+X 1.0000+Y 0.0000+Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 65 20. 0.4381 0.6243 0.2123 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 89 18. 0.6246 0.9856 0.1076 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0009 finished at 16:36:39 Total CPU time: 2.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++