+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 11:20:07 on 03 Aug 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL DIRDIF output for 00MAU003 in P2(1)/c CELL 0.71073 6.9169 21.8533 6.7218 90.000 110.786 90.000 ZERR 2.00 0.0014 0.0044 0.0013 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O CL PT UNIT 24 36 12 12 4 2 V = 949.92 At vol = 17.6 F(000) = 584.0 mu = 7.71 mm-1 Max single Patterson vector = 390.1 cell wt = 1216.63 rho = 2.127 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 h k l F*F Sigma Why Rejected 1.00 0.00 -1.00 7.19 1.03 Observed but should be systematically absent -1.00 0.00 1.00 7.24 0.66 Observed but should be systematically absent 2.00 0.00 -1.00 9.58 2.21 Observed but should be systematically absent 5.00 0.00 -1.00 14.96 3.74 Observed but should be systematically absent -1.00 0.00 -3.00 25.22 5.05 Observed but should be systematically absent 5001 Reflections read, of which 92 rejected Maximum h, k, l and 2-Theta = 8. 28. 8. 54.98 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) -2 3 2 810.97 19.59 121.52 -6 12 2 1959.42 73.37 423.34 -2 12 3 506.10 13.08 81.04 -6 2 4 2685.11 88.22 508.22 -7 4 4 1803.56 61.72 387.34 -6 1 5 2539.65 78.67 747.26 -6 2 5 184.20 7.23 49.99 -7 7 5 609.22 27.20 146.23 -6 2 6 1096.51 43.12 277.20 2124 Unique reflections, of which 1852 observed R(int) = 0.0438 R(sigma) = 0.0444 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) 7. 11. 41. 63. 67. 98. 54. 86. 118. 156. 230. 326. 443. N(measured) 7. 11. 41. 64. 68. 101. 55. 86. 125. 160. 253. 376. 566. N(theory) 8. 12. 42. 64. 73. 104. 58. 89. 128. 161. 253. 378. 579. 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 = 4573 / 10620 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 771 566 402 256 169 96 67 42 30 23 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.553 0.351 0.575 0.621 0.0 seconds CPU time SUMMARY OF PARAMETERS FOR DIRDIF output for 00MAU003 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 136 mtpr 40 mnqr 10 TREF np 256. nE 212 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -21 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 136 Reflections and 1319. unique TPR for phase annealing 212 Phases refined using 4763. unique TPR 326 Reflections and 9567. unique TPR for R(alpha) 0.0 seconds CPU time 205 Unique negative quartets found, 205 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 4143 / 10829 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 8 2 1.629 0.69 2 2 0 1.451 0.36 0 6 2 1.482 0.69 0 4 2 1.576 0.53 -2 4 4 1.478 0.34 2 8 2 1.521 0.85 6 6 0 1.755 0.30 -4 6 6 1.496 0.55 0 4 4 1.560 0.40 0 2 6 1.563 0.65 2 12 4 1.695 0.54 2 8 4 1.464 0.51 -2 6 6 1.619 0.50 2 16 0 1.515 0.48 4 4 2 1.539 0.42 -2 16 4 1.548 0.65 2 4 2 1.413 0.42 -2 10 2 1.305 0.41 -2 4 2 1.266 0.71 -2 2 4 1.297 0.35 -4 2 4 1.354 0.41 2 4 0 1.220 0.53 2 6 2 1.321 0.46 -2 8 6 1.520 0.44 0 2 4 1.295 0.86 2 6 4 1.523 0.92 4 2 2 1.325 0.44 2 12 0 1.329 0.42 Expected value of Sigma-1 = 0.457 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 3 2 2.528 random phase -3 4 3 2.323 random phase 1 3 2 2.027 random phase -1 4 2 1.758 random phase -2 4 3 2.003 random phase 1 4 1 1.808 random phase 0 3 1 1.442 random phase -1 3 1 1.429 random phase -2 3 2 1.606 random phase 0 4 2 1.576 random phase 2 8 2 1.521 0 sigma-1 = 0.851 -3 13 1 1.483 random phase All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 26 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 3722 / 62435 0.0 seconds CPU time STRUCTURE SOLUTION for DIRDIF output for 00MAU003 in P2(1)/c Phase annealing cycle: 1 Beta = 0.03531 Ralpha 0.766 1.606 2.006 1.224 1.162 0.995 0.321 1.264 1.463 0.537 1.408 0.246 1.876 1.618 1.468 1.219 0.884 0.450 1.216 0.109 Nqual 0.198-0.632-0.388-0.266 0.001 0.300-0.707-0.387-0.264-0.506 0.533-0.657 0.523-0.124-0.048-0.801 0.367-0.292 0.143-0.846 Mabs 0.545 0.427 0.398 0.469 0.476 0.501 0.705 0.463 0.439 0.612 0.448 0.736 0.403 0.424 0.439 0.469 0.521 0.633 0.468 0.855 Phase annealing cycle: 2 Beta = 0.03924 Ralpha 0.482 1.278 1.822 0.796 1.164 0.720 0.075 0.840 0.797 0.529 1.294 0.082 1.090 1.445 1.347 1.095 0.739 0.278 0.941 0.068 Nqual -0.673-0.533-0.691-0.750 0.190-0.088-0.934-0.557-0.683-0.661-0.139-0.936-0.624-0.270-0.230-0.800 0.500-0.824-0.103-0.940 Mabs 0.625 0.462 0.412 0.538 0.476 0.554 0.927 0.528 0.536 0.614 0.461 0.915 0.486 0.439 0.452 0.485 0.551 0.718 0.510 0.929 Phase annealing cycle: 3 Beta = 0.04360 Ralpha 0.492 0.858 1.748 0.697 0.996 0.725 0.068 0.873 0.646 0.496 1.262 0.067 0.657 0.900 1.264 0.901 0.639 0.265 0.613 0.067 Nqual -0.953-0.325-0.787-0.751 0.062-0.156-0.940-0.378-0.797-0.691-0.098-0.940-0.635 0.195-0.417-0.339 0.451-0.830 0.338-0.940 Mabs 0.625 0.524 0.418 0.560 0.500 0.553 0.929 0.522 0.575 0.628 0.465 0.930 0.572 0.518 0.462 0.517 0.578 0.727 0.585 0.930 Phase annealing cycle: 4 Beta = 0.04844 Ralpha 0.442 0.578 1.758 0.247 1.128 0.678 0.067 0.807 0.625 0.505 1.339 0.070 0.566 0.497 1.110 0.892 0.588 0.266 0.378 0.069 Nqual -0.937-0.658-0.604-0.913-0.098 0.071-0.940-0.359-0.810-0.579-0.321-0.940-0.670 0.416-0.243-0.481 0.332-0.833 0.485-0.940 Mabs 0.641 0.593 0.418 0.724 0.481 0.565 0.930 0.535 0.580 0.625 0.456 0.927 0.600 0.624 0.483 0.519 0.595 0.730 0.672 0.929 Phase annealing cycle: 5 Beta = 0.05382 Ralpha 0.327 0.280 1.641 0.083 0.987 0.650 0.070 0.842 0.586 0.520 1.404 0.068 0.549 0.368 1.043 0.771 0.579 0.270 0.317 0.069 Nqual -0.962-0.788-0.514-0.945-0.241 0.067-0.940-0.409-0.759-0.664-0.571-0.940-0.673 0.357-0.645-0.283 0.346-0.825 0.372-0.940 Mabs 0.695 0.714 0.425 0.906 0.502 0.572 0.927 0.528 0.592 0.620 0.449 0.929 0.609 0.680 0.493 0.544 0.598 0.726 0.702 0.929 Phase annealing cycle: 6 Beta = 0.05980 Ralpha 0.279 0.238 1.261 0.072 0.858 0.710 0.068 0.811 0.589 0.501 1.285 0.068 0.417 0.332 0.824 0.678 0.609 0.268 0.295 0.069 Nqual -0.928-0.820-0.582-0.940-0.001-0.063-0.940-0.371-0.762-0.664-0.260-0.940-0.625 0.416-0.811-0.459 0.487-0.809 0.249-0.940 Mabs 0.719 0.750 0.465 0.927 0.526 0.558 0.929 0.534 0.594 0.627 0.462 0.929 0.654 0.695 0.532 0.568 0.591 0.728 0.711 0.929 Phase annealing cycle: 7 Beta = 0.06645 Ralpha 0.260 0.238 1.169 0.068 0.787 0.722 0.067 0.810 0.562 0.493 1.245 0.067 0.386 0.295 0.871 0.556 0.577 0.259 0.288 0.070 Nqual -0.859-0.820-0.327-0.940 0.061-0.329-0.940-0.498-0.758-0.658-0.155-0.940-0.606 0.500-0.855-0.055 0.338-0.775 0.637-0.940 Mabs 0.728 0.750 0.475 0.929 0.542 0.555 0.930 0.534 0.603 0.629 0.467 0.930 0.663 0.713 0.523 0.603 0.598 0.732 0.718 0.927 Phase annealing cycle: 8 Beta = 0.07383 Ralpha 0.252 0.238 1.036 0.068 0.766 0.694 0.070 0.805 0.561 0.495 1.250 0.070 0.368 0.310 0.890 0.453 0.539 0.258 0.295 0.068 Nqual -0.825-0.820-0.225-0.940 0.142-0.558-0.940-0.401-0.748-0.646-0.179-0.940-0.534 0.481-0.864 0.133 0.181-0.790 0.338-0.940 Mabs 0.735 0.750 0.495 0.929 0.546 0.561 0.927 0.536 0.602 0.627 0.466 0.927 0.670 0.708 0.519 0.637 0.606 0.735 0.711 0.929 Phase annealing cycle: 9 Beta = 0.08204 Ralpha 0.252 0.237 0.898 0.067 0.733 0.670 0.068 0.827 0.569 0.501 1.276 0.067 0.378 0.308 0.866 0.340 0.533 0.252 0.293 0.068 Nqual -0.795-0.820 0.050-0.940 0.004-0.441-0.940-0.265-0.762-0.684-0.211-0.940-0.538 0.517-0.868 0.214-0.011-0.795 0.312-0.940 Mabs 0.737 0.750 0.519 0.930 0.553 0.567 0.929 0.531 0.599 0.624 0.463 0.930 0.668 0.711 0.523 0.689 0.606 0.737 0.711 0.929 Phase annealing cycle: 10 Beta = 0.09115 Ralpha 0.256 0.247 0.700 0.069 0.759 0.656 0.068 0.804 0.581 0.508 1.293 0.070 0.396 0.302 0.843 0.308 0.528 0.258 0.301 0.068 Nqual -0.790-0.842-0.404-0.940-0.508-0.283-0.940-0.253-0.874-0.691-0.139-0.940-0.537 0.513-0.850 0.123 0.013-0.790 0.120-0.940 Mabs 0.736 0.750 0.561 0.929 0.547 0.571 0.929 0.536 0.595 0.621 0.461 0.927 0.660 0.713 0.528 0.704 0.608 0.735 0.708 0.929 Phase refinement cycle: 1 Ralpha 2.282 1.706 3.772 0.752 4.754 4.691 0.748 5.239 3.239 3.412 8.305 0.748 2.774 2.343 5.960 2.788 3.528 2.274 2.781 0.748 Nqual -0.670-0.197-0.061-0.978-0.041-0.110-0.978-0.379-0.319-0.399-0.175-0.978-0.436 0.339-0.592 0.363 0.178-0.672 0.362-0.978 Mabs 0.382 0.422 0.316 0.542 0.287 0.291 0.542 0.276 0.330 0.327 0.235 0.542 0.355 0.378 0.262 0.355 0.325 0.382 0.355 0.542 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.633 -0.773 0.040 0.578 0.665 -+--- --++- +++++ +---+ -+-++ +-+ 810089. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 1953293. 0.659 -0.469 -0.145 0.574 0.890 --+-+ -++-- +-+-+ ----- --+-- +-+ 1377857. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 597829. 1.414 -0.102 0.348 0.443 2.133 +++-+ +---- -+-++ --+++ +++-+ +-+ 891993. 1.321 -0.244 0.641 0.454 1.819 +--+- +-+-+ +-+-- +++++ ++--+ +-+ 265661. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1328305. 1.666 -0.554 0.294 0.420 1.823 -+++- +---+ -++++ ++-++ ----+ --- 350069. 0.799 -0.572 -0.046 0.538 0.942 ----- +++++ --+-- -++-- --+++ --- 1750345. 0.914 -0.398 0.292 0.515 1.218 +-++- +-+++ ----+ ----- +---+ -+- 363117. 2.381 -0.450 0.047 0.373 2.632 -++++ +--+- --+-- ++--- +---- +++ 1815585. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 689317. 0.602 -0.618 0.025 0.588 0.712 ----- +--+- --+-- -+++- +-+++ --- 1349433. 0.546 0.060 -0.181 0.610 1.566 --+-+ -+++- +-+-+ ----- -++-- +-+ 455709. 1.992 -0.576 -0.131 0.392 2.132 ++-+- -+-++ +-++- +---+ ---+- +++ 181393. 0.860 0.282 -0.075 0.525 2.377 ++-++ --++- +--+- ---+- +-++- ++- 906965. 0.798 0.076 0.111 0.539 1.850 -+++- -++++ --+-- -+-++ +-+-+ ++- 340521. 0.633 -0.773 0.040 0.578 0.665 -+--- --++- +++++ +---+ -+-++ +-+ 1702605. 0.860 0.282 -0.075 0.525 2.377 ++-++ --++- +--+- ---+- +-++- ++- 124417. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 622085. 0.860 0.282 -0.075 0.525 2.377 ++-++ --++- +--+- ---+- +-++- ++- 1013273. 0.815 0.423 0.123 0.535 2.700 +--+- ++--+ --+-+ ++--+ ++--+ --- 872061. 0.848 -0.805 0.261 0.528 0.869 +-+++ -++-- +++-+ +-+++ ---++ ++- 166001. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 830005. 1.113 -0.387 0.290 0.482 1.430 +-++- -+++- ++--- ----- +---+ +-- 2052873. 0.701 -0.715 0.025 0.560 0.757 ----- +--+- --+-- -+++- +-+++ --- 1875757. 1.246 -0.281 0.088 0.464 1.693 -++-- -++++ ----- -+-++ +--++ ++- 990177. 0.914 -0.398 0.292 0.515 1.218 +-++- +-+++ ----+ ----- +---+ -+- 756581. 1.492 0.292 -0.118 0.435 3.035 +--+- --++- +-+-- +++-+ +-+-- +++ 1685753. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 40157. 1.700 -0.200 0.221 0.416 2.263 -++-- +--++ --++- +++++ +---- ++- 200785. 0.992 -0.273 0.292 0.501 1.450 +-++- +-+++ ----+ ----- +---+ -+- 1131949. 0.820 0.411 0.192 0.534 2.673 +-++- ++--+ --+-+ ++--+ ++-++ --- 93977. 1.569 -0.459 0.192 0.427 1.811 ++-+- +---+ -+-+- ++--+ ----+ -+- 984441. 1.277 -0.179 0.391 0.461 1.872 +---+ +-++- +-++- --+++ +---+ +-- 60721. 1.050 -0.398 0.132 0.492 1.354 -+++- -++++ --+-- -+-++ +---+ ++- 1261365. 0.699 -0.592 -0.011 0.564 0.827 ----- ++-++ +++-- -+++- +-+++ -+- 1542353. 1.399 0.005 0.157 0.446 2.312 -++-- +++++ ---+- ++-++ ---+- +++ 1013441. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1009445. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 80681. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 170201. 0.602 -0.618 0.025 0.588 0.712 ----- +--+- --+-- -+++- +-+++ --- 1995085. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1696517. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 727901. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1466601. 0.633 -0.773 0.040 0.578 0.665 -+--- --++- +++++ +---+ -+-++ +-+ 399017. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 351505. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 539541. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 697705. 0.999 -0.258 0.217 0.500 1.477 ++++- +++-+ ++++- -+--- ++++- +-+ 719357. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 1668805. 0.912 -0.474 -0.266 0.516 1.139 +-++- -+-++ --+-- ++--+ ---+- -+- 866769. 0.815 0.423 0.123 0.535 2.700 +--+- ++--+ --+-+ ++--+ ++--+ --- 1315557. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 887205. 0.573 -0.513 -0.128 0.597 0.763 --+-+ -++-- +-+-+ ----- -++-- +-+ 1415041. 0.573 -0.513 -0.128 0.597 0.763 --+-+ -++-- +-+-+ ----- -++-- +-+ 2052569. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1001477. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1121869. 0.643 -0.168 0.469 0.579 1.255 ----- +-++- ++--+ +--++ -++-+ +-+ 718581. 0.393 -0.500 0.499 0.671 0.595 ----+ +-+-+ ++--- +++++ --+-+ +-- 296533. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1482665. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 241721. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1125493. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1816769. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 252549. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1923045. 0.602 -0.634 0.025 0.588 0.702 ----- +--+- --+-- -+++- +-+++ --- 1534273. 0.633 -0.773 0.040 0.578 0.665 -+--- --++- +++++ +---+ -+-++ +-+ 1804545. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1000441. 1.700 -0.706 -0.357 0.416 1.759 +-+++ -+-++ --+-- ----+ ---+- --- 145257. 1.565 -0.018 -0.225 0.430 2.433 -++-- ++--+ --+++ -+--- ++-+- --- 921393. 0.555 -0.254 -0.181 0.607 1.038 --+-+ -+++- +-+-+ ----- -++-- +-+ 1412773. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 462425. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 772409. 0.593 -0.670 -0.080 0.590 0.672 ----- ++-+- --+-- -+++- +-+++ --- 686473. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1305297. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1938781. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 634117. 0.633 -0.773 0.040 0.578 0.665 -+--- --++- +++++ +---+ -+-++ +-+ 140397. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 180861. 0.595 -0.688 0.025 0.590 0.664 ----- +--+- --+-- -+++- +-+++ --- 727701. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 245145. 1.045 0.212 0.054 0.492 2.395 +++-+ ++--- +--++ -+-+- -++-+ -++ 785089. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 677105. 0.860 0.282 -0.075 0.525 2.377 ++-++ --++- +--+- ---+- +-++- ++- 1288373. 0.602 -0.618 0.025 0.588 0.712 ----- +--+- --+-- -+++- +-+++ --- 1796609. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1330385. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 617645. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1123529. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1708153. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 594437. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 2029093. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 761061. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1083569. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1756857. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1826773. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1479597. 1.040 0.226 -0.092 0.493 2.424 +++-+ ++--+ +--++ -+-+- -++-- -++ 572853. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1498117. 1.801 -0.641 0.237 0.407 1.897 +--++ +-+-+ +-+-- -++++ +---- +-+ 625029. 0.593 -0.670 -0.080 0.590 0.672 ----- ++-+- --+-- -+++- +-+++ --- 712929. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1709113. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 534001. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1128017. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 65721. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1027993. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 1460981. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1764653. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 984401. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1337385. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 400249. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 2087245. 0.398 -0.321 0.499 0.667 0.793 ----+ +-+-+ ++--- +++++ --+-+ +-- 323073. 0.394 -0.260 0.499 0.669 0.870 ----+ +-+-+ ++--- +++++ --+-+ +-- 99581. 0.595 -0.688 0.025 0.590 0.664 ----- +--+- --+-- -+++- +-+++ --- 973853. 0.546 0.060 -0.181 0.610 1.566 --+-+ -+++- +-+-+ ----- -++-- +-+ 288593. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 674961. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 149317. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1721625. 0.401 -0.322 0.499 0.666 0.795 ----+ +-+-+ ++--- +++++ --+-+ +-- 1430601. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 422185. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1826241. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1760641. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1849477. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 853805. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 497905. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 384789. 0.080 -0.981 0.294 0.937 0.080* +++++ +++++ +++++ +++++ +++++ +++ 2055245. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 446637. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 226909. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1100649. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 198845. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1609501. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 800557. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 631481. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1106961. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 786997. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 686357. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1007497. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 917713. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 381709. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 187989. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1155833. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 282357. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1549301. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1331585. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 339573. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 2088137. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1174333. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 170633. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 654297. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1338809. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 165125. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1131265. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 269709. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 141149. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 363025. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1337933. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 2061733. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 168353. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1541629. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 745625. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1264885. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1824129. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 267677. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 293445. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 1559345. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 301537. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ 830837. 0.080 -0.981 0.294 0.937 0.080 +++++ +++++ +++++ +++++ +++++ +++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 87 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 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 0 0.560 - 0.580 1 0.580 - 0.600 3 0.600 - 9.999 165 256. Phase sets refined - best is code 384789. with CFOM = 0.0803 0.5 seconds CPU time Tangent expanded to 771 out of 771 E greater than 1.200 Highest memory used = 3220 / 4255 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 19 GRID -3.125 24 -2 3.125 1 2 E-Fourier for DIRDIF output for 00MAU003 in P2(1)/c Maximum = 714.91, minimum = -159.66 highest memory used = 8740 / 12754 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height PT1 0.0000 0.5000 0.0000 0.5000 714.9 PT2 0.0650 0.4389 0.2961 1.0000 360.8 CL3 0.4074 0.6013 0.8435 1.0000 114.4 CL4 0.1705 0.6484 0.4000 1.0000 114.0 CL5 0.3209 0.2919 0.6960 1.0000 108.1 CL6 0.1347 0.2937 0.6057 1.0000 103.5 CL7 0.0358 0.5756 0.1776 1.0000 97.1 Peak list optimization RE = 0.392 for 18 surviving atoms and 771 E-values Highest memory used = 1555 / 6939 0.0 seconds CPU time E-Fourier for DIRDIF output for 00MAU003 in P2(1)/c Maximum = 644.60, minimum = -173.77 highest memory used = 8796 / 12754 0.0 seconds CPU time Peak list optimization RE = 0.390 for 24 surviving atoms and 771 E-values Highest memory used = 1611 / 6939 0.0 seconds CPU time E-Fourier for DIRDIF output for 00MAU003 in P2(1)/c Maximum = 616.32, minimum = -157.78 highest memory used = 8796 / 12754 0.0 seconds CPU time Molecule 1 scale 0.557 inches = 1.415 cm per Angstrom CL5 CL5 20 CL6 9 18 17 5 CL5 PT2 10 19 10 3 CL3 15 4 16 20 CL6 CL4 9 4 17 PT1 2 12 1 PT2 18 CL5 21 7 18 2 12 16 11 6 CL*3 CL7 C** 13 8 16 9 20 15 CL3 18 PT2 21 CL5 1 17 PT1 17 PT2 CL4 CL6 15 8 13 14 CL7 CL3 6 10 11 5 19 7 2 CL6 9 CL4 CL5 Atom Peak x y z SOF Height Distances and Angles PT1 0. 0.0000 0.5000 0.0000 0.500 1.95 0 PT2 2.304 0 CL7 2.002 91.0 0 2 3.417 78.7 46.6 0 8 2.582 45.4 135.3 104.4 0 12 3.422 70.1 69.1 22.9 84.0 0 14 1.880 71.2 59.2 13.5 91.5 9.9 0 15 1.937 77.3 97.3 50.8 68.1 29.6 39.2 2 PT2 2.304 180.0 89.0 101.3 134.6 109.9 108.8 102.7 18 CL7 2.002 89.0 180.0 133.4 44.7 110.9 120.8 82.7 91.0 21 2 3.417 101.3 133.4 180.0 75.6 157.1 166.5 129.2 78.7 46.6 25 6 2.966 83.6 158.4 111.9 39.2 89.5 99.4 61.2 96.4 21.6 68.1 26 7 3.011 96.2 159.5 153.9 57.7 131.5 141.3 103.1 83.8 20.5 26.1 42.0 27 8 2.582 134.6 44.7 75.6 180.0 96.0 88.5 111.9 45.4 135.3 104.4 140.8 33 11 2.702 66.7 156.8 129.1 26.0 107.1 115.6 84.8 113.3 23.2 50.9 31.7 35 13 3.514 133.4 126.9 106.6 90.1 96.7 103.2 72.4 46.6 53.1 73.4 50.8 37 14 1.880 108.8 120.8 166.5 88.5 170.1 180.0 140.8 71.2 59.2 13.5 80.6 38 15 1.937 102.7 82.7 129.2 111.9 150.4 140.8 180.0 77.3 97.3 50.8 118.8 42 17 3.500 150.8 67.7 98.4 155.7 116.6 110.6 123.5 29.2 112.3 81.6 123.3 PT2 0. 0.0650 0.4389 0.2961 1.000 3.03 0 PT1 2.304 0 7 3.587 56.6 0 8 1.902 75.0 123.6 0 10 2.746 111.9 167.3 43.9 0 12 3.415 70.5 44.7 95.6 129.5 0 13 1.772 110.6 58.1 170.5 134.6 79.7 0 14 2.459 46.4 30.8 94.8 138.0 25.6 84.4 0 16 2.121 127.5 100.4 86.2 82.3 63.0 84.3 88.4 0 17 1.865 113.8 126.2 49.0 50.4 81.5 121.7 100.2 38.6 0 21 2.000 164.4 129.7 91.5 59.9 103.7 81.8 129.4 41.9 50.7 3 PT2 4.146 100.2 58.0 169.2 133.6 91.8 20.1 88.4 104.1 140.4 94.4 6 CL3 3.187 92.3 121.4 84.5 60.9 162.0 102.6 136.4 134.8 111.2 94.2 86.1 8 CL4 3.583 144.3 131.5 104.5 60.7 143.2 75.6 159.9 87.6 88.8 46.2 73.6 15 CL6 3.732 157.1 144.5 82.5 45.9 116.8 92.3 142.2 53.8 50.5 15.3 101.2 19 CL7 3.854 142.9 100.0 136.2 92.6 115.2 42.4 126.5 81.5 103.3 52.7 45.1 20 1 3.375 165.9 130.3 103.7 62.2 123.4 72.8 146.7 65.8 73.2 25.3 78.5 22 2 3.502 117.1 80.2 100.4 102.9 47.2 70.3 72.6 20.5 56.8 56.8 90.3 24 5 3.504 108.2 144.9 72.8 39.1 168.0 111.4 154.5 112.3 88.5 74.3 100.1 25 6 3.549 56.2 102.9 20.9 64.5 80.7 159.4 75.1 92.4 60.9 109.2 156.4 33 11 2.773 63.5 118.9 20.4 48.8 105.6 169.1 96.3 106.6 68.9 105.8 149.0 34 12 3.289 109.6 61.2 120.6 124.2 42.2 50.7 63.5 42.5 79.6 70.3 69.9 36 13 2.556 92.5 60.5 155.5 129.2 100.1 33.9 91.3 117.7 152.2 102.9 13.8 47 18 3.459 132.1 84.9 112.8 101.9 61.9 57.7 85.9 26.6 64.8 46.1 77.6 CL3 0. 0.4074 0.6013 0.8435 1.000 3.22 0 CL4 3.028 0 3 2.436 30.3 0 5 1.406 57.1 36.4 0 20 2.140 81.3 57.2 24.4 3 PT2 3.187 70.4 94.8 90.9 103.2 31 10 3.032 65.6 66.8 42.6 50.9 52.3 34 12 2.986 91.3 110.0 146.2 162.7 88.7 138.9 39 15 2.658 122.8 123.9 146.5 133.6 121.6 169.2 40.6 40 16 3.206 63.6 59.7 92.4 103.0 121.8 125.6 59.9 64.8 43 17 3.027 80.4 64.9 87.4 88.8 145.9 129.1 74.5 61.4 24.6 45 18 2.583 161.4 146.4 111.9 89.4 96.5 96.1 101.8 75.1 134.6 115.6 CL4 0. 0.1705 0.6484 0.4000 1.000 2.14 0 CL3 3.028 0 CL6 2.450 110.7 0 CL7 2.155 112.4 102.2 0 1 1.332 124.4 31.4 70.8 0 2 2.511 74.6 166.5 64.4 135.3 0 3 1.537 53.0 101.6 155.5 133.0 91.5 0 5 2.552 27.5 92.6 138.7 117.4 96.5 34.3 0 6 2.167 125.3 66.5 35.8 35.1 100.2 167.3 137.6 0 7 1.307 89.3 137.6 35.8 106.4 28.9 119.8 116.0 71.4 0 11 2.019 140.9 97.5 32.3 70.2 72.6 147.0 168.2 43.9 52.2 3 PT2 3.583 56.9 73.8 80.2 70.3 100.6 101.5 67.2 71.5 88.5 109.6 28 9 2.360 141.9 96.1 86.4 92.6 85.6 96.3 130.4 89.7 88.5 54.8 160.9 CL5 0. -0.3209 0.7081 0.3040 1.000 2.74 0 CL6 1.214 0 4 2.101 28.0 0 6 2.815 64.5 92.6 29 9 2.996 173.4 153.3 113.5 41 16 2.787 88.6 99.9 69.3 84.8 44 17 3.048 72.7 76.2 81.4 101.0 26.0 46 18 3.098 109.0 130.3 57.7 65.7 35.7 61.7 49 20 2.646 139.8 152.3 84.9 43.6 105.0 130.2 70.5 50 20 3.118 122.6 94.7 171.9 58.9 105.9 96.9 114.5 90.2 51 21 2.202 58.5 76.6 49.9 115.2 31.8 31.9 53.7 120.4 128.9 CL6 0. -0.1347 0.7063 0.3943 1.000 2.59 0 CL4 2.450 0 CL5 1.214 141.3 0 1 1.486 27.9 113.4 0 4 1.177 95.7 123.0 123.5 0 19 2.026 84.5 120.8 104.7 42.5 3 PT2 3.732 67.2 102.1 64.7 104.7 135.3 23 4 3.016 76.5 94.1 74.2 97.3 54.8 138.8 30 9 3.115 78.8 136.7 105.3 23.2 25.5 111.7 78.0 31 10 2.684 79.3 122.0 96.3 57.7 95.5 47.3 142.9 70.0 32 10 2.879 91.6 108.4 107.0 52.9 13.8 148.8 45.5 38.9 108.5 41 16 3.013 96.3 67.6 81.9 121.6 163.9 34.6 141.0 138.9 69.0 171.0 44 17 2.926 95.9 84.0 93.1 96.0 137.9 29.5 165.3 113.2 44.1 148.6 26.0 51 21 1.879 73.5 88.1 62.8 119.9 150.8 16.3 133.7 128.0 62.2 163.4 23.0 CL7 0. 0.0358 0.5756 0.1776 1.000 2.09 0 PT1 2.002 0 CL4 2.155 162.6 0 1 2.130 161.1 36.2 0 2 2.506 98.0 64.7 100.9 0 6 1.327 124.7 72.6 36.4 137.3 0 7 1.336 127.7 34.9 71.0 30.0 107.3 0 11 1.169 114.3 67.4 67.9 87.0 77.6 78.9 0 13 2.985 82.3 92.5 101.1 76.4 105.1 79.8 158.3 0 14 1.922 57.2 105.5 141.3 41.1 173.1 70.5 107.9 68.2 0 18 3.130 89.2 74.3 109.0 19.1 143.2 43.2 75.2 91.9 38.7 3 PT2 3.854 117.0 66.4 60.8 93.9 67.0 76.9 128.0 41.5 106.2 113.0 27 8 1.823 84.8 103.5 87.1 118.4 72.1 118.5 39.9 161.7 114.8 100.8 139.0 28 9 3.096 127.8 49.5 60.5 71.6 82.1 59.1 20.1 138.2 101.8 64.2 114.6 36 13 2.813 92.2 91.2 83.0 102.1 76.9 95.2 150.7 29.2 96.6 119.6 25.2 51 21 3.084 135.1 57.0 34.2 110.7 37.6 83.9 101.4 72.3 135.8 127.1 31.0 1 113. -0.0339 0.6557 0.3197 1.000 2.34 0 CL4 1.332 0 CL6 1.486 120.7 0 CL7 2.130 72.9 166.1 0 6 1.322 109.5 129.7 36.6 0 11 2.008 71.2 149.2 32.6 51.4 51 21 1.785 114.3 69.4 103.6 88.1 135.1 2 108. 0.4212 0.5713 0.3551 1.000 1.75 0 PT1 3.417 0 CL4 2.511 86.3 0 CL7 2.506 35.5 50.9 0 7 1.506 61.7 24.8 26.4 0 12 1.357 78.8 160.5 113.4 137.6 0 14 1.649 15.5 100.6 50.0 75.7 63.6 0 18 1.118 95.3 125.2 113.9 125.9 69.3 92.0 40 16 1.688 172.1 101.2 152.0 126.0 94.3 157.9 78.4 3 104. 0.3441 0.6816 0.5764 1.000 2.14 0 CL3 2.436 0 CL4 1.537 96.7 0 5 1.547 32.6 111.7 4 101. -0.0427 0.7432 0.5197 1.000 2.60 0 CL5 2.101 0 CL6 1.177 29.0 0 19 1.406 106.8 103.0 5 97. 0.3494 0.6629 0.8004 1.000 2.94 0 CL3 1.406 0 CL4 2.552 95.4 0 3 1.547 111.1 34.0 0 20 1.037 121.6 142.4 115.9 6 94. -0.1178 0.6110 0.1844 1.000 2.31 0 CL4 2.167 0 CL5 2.815 87.6 0 CL7 1.327 71.6 159.2 0 1 1.322 35.4 52.2 107.0 0 11 1.570 63.1 123.5 46.7 87.5 27 8 1.896 100.6 119.6 66.2 115.1 38.8 7 89. 0.2101 0.5972 0.3218 1.000 2.03 0 PT2 3.587 0 CL4 1.307 138.7 0 CL7 1.336 57.4 109.3 0 2 1.506 83.4 126.3 123.6 0 11 1.596 100.6 87.5 45.9 121.7 0 14 1.940 40.5 178.3 69.0 55.5 91.2 8 43. 0.0716 0.3848 0.0770 1.000 2.56 0 PT1 2.582 0 PT2 1.902 59.6 0 10 1.904 137.8 92.3 0 17 1.563 112.9 64.3 74.6 18 CL7 1.823 50.6 108.6 130.0 155.5 25 6 1.896 81.4 138.2 128.7 127.4 41.8 33 11 1.192 82.6 125.8 91.9 164.1 39.0 55.6 9 42. -0.2172 0.2996 -0.1125 1.000 3.04 0 10 2.009 33 11 2.039 68.5 48 19 1.554 30.4 87.0 10 40. -0.0386 0.3190 0.1890 1.000 3.49 0 PT2 2.746 0 8 1.904 43.8 0 9 2.009 118.4 87.1 48 19 1.031 151.5 107.8 49.6 11 40. 0.0604 0.6203 0.0939 1.000 1.55 0 CL4 2.019 0 CL7 1.169 80.3 0 1 2.008 38.6 79.4 0 6 1.570 73.1 55.7 41.1 0 7 1.596 40.3 55.2 70.8 85.3 27 8 1.192 153.3 101.1 114.9 85.6 155.3 28 9 2.039 71.1 148.5 86.1 124.2 93.7 110.4 12 37. 0.5037 0.5168 0.3303 1.000 1.73 0 PT1 3.422 0 PT2 3.415 39.4 0 2 1.357 78.3 92.5 0 14 1.603 11.6 41.6 67.1 0 15 1.984 28.8 51.2 103.9 40.2 0 18 1.420 89.5 124.6 47.4 83.9 96.9 13 36. 0.0996 0.4842 0.5250 1.000 3.48 0 PT2 1.772 0 CL7 2.985 76.0 3 PT2 2.556 146.1 87.8 36 13 1.469 103.7 68.9 42.3 14 36. 0.2599 0.5208 0.2005 1.000 1.88 0 PT1 1.880 0 PT2 2.459 62.5 0 CL7 1.922 63.5 88.5 0 2 1.649 151.0 129.3 88.8 0 7 1.940 104.0 108.7 40.5 48.8 0 12 1.603 158.5 112.7 137.8 49.3 97.3 0 15 1.283 72.8 84.6 133.6 129.7 163.4 86.1 0 18 2.024 142.1 155.3 105.0 33.5 72.4 44.2 99.8 15 34. 0.2906 0.4806 0.0758 1.000 1.59 0 PT1 1.937 0 12 1.984 121.6 0 14 1.283 68.0 53.7 16 33. 0.3512 0.3992 0.4848 1.000 3.14 0 PT2 2.121 0 17 1.339 60.3 0 21 1.478 64.6 71.9 22 2 1.688 133.3 150.8 135.6 47 18 1.828 122.1 169.1 99.1 36.8 17 33. 0.2349 0.3721 0.3030 1.000 2.96 0 PT2 1.865 0 8 1.563 66.7 0 16 1.339 81.1 143.3 0 21 1.658 68.9 120.4 57.9 18 33. 0.5069 0.5758 0.2427 1.000 1.17 0 CL7 3.130 0 2 1.118 47.1 0 12 1.420 83.6 63.3 0 14 2.024 36.4 54.5 51.9 40 16 1.828 107.6 64.8 86.4 116.4 19 33. 0.0425 0.7808 0.4023 1.000 1.84 0 CL6 2.026 0 4 1.406 34.5 30 9 1.554 120.3 89.4 32 10 1.031 138.3 151.6 100.0 20 31. 0.3995 0.6964 0.9171 1.000 3.04 0 CL3 2.140 0 5 1.037 34.0 21 31. 0.1665 0.3732 0.5156 1.000 3.80 0 PT2 2.000 0 16 1.478 73.5 0 17 1.658 60.5 50.2 13 CL5 2.202 163.9 96.5 103.4 15 CL6 1.879 148.4 127.3 111.5 33.4 20 1 1.785 126.1 152.0 153.7 68.2 47.8 Atom Code x y z Height Symmetry transformation PT1 1 0.0000 0.5000 1.0000 5.17 0.0000+X 0.0000+Y 1.0000+Z PT2 2 -0.0650 0.5611 -0.2961 0.87 0.0000-X 1.0000-Y 0.0000-Z PT2 3 -0.0650 0.5611 0.7039 4.09 0.0000-X 1.0000-Y 1.0000-Z PT2 4 0.9350 0.5611 0.7039 1.70 1.0000-X 1.0000-Y 1.0000-Z CL3 5 0.4074 0.6013 -0.1565 0.00 0.0000+X 0.0000+Y -1.0000+Z CL3 6 -0.4074 0.3987 0.1565 3.90 0.0000-X 1.0000-Y 1.0000-Z CL3 7 0.5926 0.3987 0.1565 1.50 1.0000-X 1.0000-Y 1.0000-Z CL4 8 -0.1705 0.3516 0.6000 4.98 0.0000-X 1.0000-Y 1.0000-Z CL4 9 -0.1705 0.3516 -0.4000 1.76 0.0000-X 1.0000-Y 0.0000-Z CL5 10 0.6791 0.7081 0.3040 0.34 1.0000+X 0.0000+Y 0.0000+Z CL5 11 0.6791 0.7081 1.3040 3.56 1.0000+X 0.0000+Y 1.0000+Z CL5 12 -0.6791 0.2919 -0.3040 3.56 -1.0000-X 1.0000-Y 0.0000-Z CL5 13 0.3209 0.2919 0.6960 4.39 0.0000-X 1.0000-Y 1.0000-Z CL5 14 0.6791 0.7919 0.8040 1.56 1.0000+X 1.5000-Y 0.5000+Z CL6 15 0.1347 0.2937 0.6057 4.54 0.0000-X 1.0000-Y 1.0000-Z CL6 16 0.1347 0.2063 0.1057 3.33 0.0000-X -0.5000+Y 0.5000-Z CL6 17 -0.1347 0.7937 0.8943 3.80 0.0000+X 1.5000-Y 0.5000+Z CL7 18 -0.0358 0.4244 -0.1776 1.81 0.0000-X 1.0000-Y 0.0000-Z CL7 19 -0.0358 0.4244 0.8224 5.04 0.0000-X 1.0000-Y 1.0000-Z 1 20 0.0339 0.3443 0.6803 4.78 0.0000-X 1.0000-Y 1.0000-Z 2 21 -0.4212 0.4287 -0.3551 2.15 0.0000-X 1.0000-Y 0.0000-Z 2 22 0.5788 0.4287 0.6449 2.97 1.0000-X 1.0000-Y 1.0000-Z 4 23 -0.0427 0.7568 0.0197 0.93 0.0000+X 1.5000-Y -0.5000+Z 5 24 -0.3494 0.3371 0.1996 4.19 0.0000-X 1.0000-Y 1.0000-Z 6 25 0.1178 0.3890 -0.1844 1.59 0.0000-X 1.0000-Y 0.0000-Z 7 26 -0.2101 0.4028 -0.3218 1.87 0.0000-X 1.0000-Y 0.0000-Z 8 27 -0.0716 0.6152 -0.0770 1.34 0.0000-X 1.0000-Y 0.0000-Z 9 28 0.2172 0.7004 0.1125 0.86 0.0000-X 1.0000-Y 0.0000-Z 9 29 -0.7828 0.7004 0.1125 3.26 -1.0000-X 1.0000-Y 0.0000-Z 9 30 0.2172 0.7996 0.6125 2.02 0.0000-X 0.5000+Y 0.5000-Z 10 31 0.0386 0.6810 0.8110 3.63 0.0000-X 1.0000-Y 1.0000-Z 10 32 0.0386 0.8190 0.3110 1.38 0.0000-X 0.5000+Y 0.5000-Z 11 33 -0.0604 0.3797 -0.0939 2.35 0.0000-X 1.0000-Y 0.0000-Z 12 34 0.4963 0.4832 0.6697 3.00 1.0000-X 1.0000-Y 1.0000-Z 13 35 0.0996 0.4842 -0.4750 0.25 0.0000+X 0.0000+Y -1.0000+Z 13 36 -0.0996 0.5158 0.4750 3.65 0.0000-X 1.0000-Y 1.0000-Z 14 37 -0.2599 0.4792 -0.2005 2.02 0.0000-X 1.0000-Y 0.0000-Z 15 38 -0.2906 0.5194 -0.0758 2.31 0.0000-X 1.0000-Y 0.0000-Z 15 39 0.7094 0.5194 0.9242 3.14 1.0000-X 1.0000-Y 1.0000-Z 16 40 0.6488 0.6008 0.5152 1.59 1.0000-X 1.0000-Y 1.0000-Z 16 41 -0.3512 0.6008 0.5152 3.99 0.0000-X 1.0000-Y 1.0000-Z 17 42 -0.2349 0.6279 -0.3030 0.94 0.0000-X 1.0000-Y 0.0000-Z 17 43 0.7651 0.6279 0.6970 1.77 1.0000-X 1.0000-Y 1.0000-Z 17 44 -0.2349 0.6279 0.6970 4.17 0.0000-X 1.0000-Y 1.0000-Z 18 45 0.5069 0.5758 1.2427 4.39 0.0000+X 0.0000+Y 1.0000+Z 18 46 -0.4931 0.5758 0.2427 3.56 -1.0000+X 0.0000+Y 0.0000+Z 18 47 0.4931 0.4242 0.7573 3.56 1.0000-X 1.0000-Y 1.0000-Z 19 48 -0.0425 0.2808 0.0977 3.38 0.0000-X -0.5000+Y 0.5000-Z 20 49 -0.6005 0.6964 -0.0829 2.21 -1.0000+X 0.0000+Y -1.0000+Z 20 50 -0.6005 0.8036 0.4171 3.33 -1.0000+X 1.5000-Y -0.5000+Z 21 51 -0.1665 0.6268 0.4844 3.32 0.0000-X 1.0000-Y 1.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 11:20:08 Total CPU time: 0.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++