+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + pbca started at 11:07:05 on 28 Sep 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL pbca in Pbca CELL 0.71073 14.7295 14.7023 26.7711 90.000 90.000 90.000 ZERR 16.00 0.0004 0.0004 0.0008 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O UNIT 288 224 64 16 V = 5797.48 At vol = 15.8 F(000) = 2528.0 mu = 0.09 mm-1 Max single Patterson vector = 4.3 cell wt = 4837.31 rho = 1.386 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 -7.00 -7.00 0.00 0.43 0.10 Observed but should be systematically absent 3.00 0.00 1.00 0.27 0.05 Observed but should be systematically absent -19.00 0.00 -3.00 2.70 0.62 Observed but should be systematically absent 0.00 1.00 4.00 0.36 0.05 Observed but should be systematically absent 0.00 1.00 -4.00 0.28 0.06 Observed but should be systematically absent -7.00 0.00 5.00 0.44 0.11 Observed but should be systematically absent 0.00 0.00 25.00 2.09 0.51 Observed but should be systematically absent 27831 Reflections read, of which 1652 rejected Maximum h, k, l and 2-Theta = 19. 19. 34. 55.19 6553 Unique reflections, of which 5303 observed R(int) = 0.0485 R(sigma) = 0.0509 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) 16. 47. 119. 187. 226. 270. 201. 257. 355. 469. 667. 888. 1166. N(measured) 16. 47. 120. 190. 235. 280. 212. 276. 384. 511. 763. 1115. 1714. N(theory) 23. 47. 120. 190. 235. 280. 212. 276. 384. 511. 763. 1120. 1763. 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 = 14150 / 32765 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1712 1469 1262 1072 911 770 630 523 444 358 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.939 1.056 0.950 0.970 0.5 seconds CPU time SUMMARY OF PARAMETERS FOR pbca in Pbca ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 13 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 184 mtpr 40 mnqr 10 TREF np 256. nE 308 kapscal 0.900 ntan 2 wn -0.357 FMAP code 8 PLAN npeaks -55 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 184 Reflections and 1499. unique TPR for phase annealing 308 Phases refined using 6241. unique TPR 445 Reflections and 12486. unique TPR for R(alpha) 0.5 seconds CPU time 3786 Unique negative quartets found, 1436 used for phase refinement 0.4 seconds CPU time Highest memory used to derive phase relations = 9534 / 28118 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 2 4 2.967 8 4 2 2.733 0.50 10 6 6 2.735 0.47 4 6 6 2.627 0.78 4 4 20 2.679 0.59 8 4 0 2.648 0.40 2 4 10 2.370 0.47 0 2 22 2.278 0.81 8 8 10 2.462 0.48 0 4 22 2.285 0.29 10 2 12 2.425 0.55 8 8 12 2.701 0.48 4 6 8 2.207 0.63 8 6 14 2.408 0.48 8 6 18 2.529 0.48 2 12 6 2.187 0.50 10 0 4 2.202 0.88 10 2 10 2.419 0.48 0 8 2 1.964 0.63 12 2 6 2.318 0.47 0 14 4 2.011 0.54 4 6 10 2.033 0.48 2 2 10 1.916 0.48 8 0 14 1.934 0.61 8 6 12 2.491 0.49 2 0 22 1.972 0.58 8 4 8 2.591 0.49 2 12 8 2.030 0.48 2 10 6 2.135 0.48 6 0 2 1.777 0.19 4 2 8 1.662 0.48 8 2 2 1.734 0.50 0 0 24 1.743 0.04 6 0 10 1.948 0.48 2 0 26 2.063 0.47 2 2 0 1.500 0.42 14 0 4 2.093 0.37 2 0 14 1.675 0.44 0 4 16 1.757 0.61 2 6 20 2.190 0.47 8 10 10 1.885 0.48 8 6 8 1.779 0.48 0 2 24 1.702 0.65 10 6 4 1.868 0.48 12 2 2 1.767 0.50 0 2 8 1.525 0.57 6 10 10 2.222 0.47 6 6 10 1.683 0.56 4 4 18 1.531 0.52 4 8 14 1.761 0.49 4 2 14 1.580 0.52 Expected value of Sigma-1 = 0.477 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 2 3 3.555 random phase 3 3 4 3.780 random phase 2 3 3 3.216 random phase 4 1 2 3.154 random phase 2 2 4 2.967 random phase 2 4 11 2.987 random phase 5 0 2 2.640 random phase 3 3 3 2.890 random phase 3 2 4 2.703 random phase 4 3 5 2.542 random phase 2 3 4 2.374 random phase 4 6 6 2.627 random phase 6 5 11 2.808 random phase 0 2 22 2.278 0 sigma-1 = 0.808 10 0 4 2.202 0 sigma-1 = 0.877 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 352 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 12785 / 88297 0.1 seconds CPU time STRUCTURE SOLUTION for pbca in Pbca Phase annealing cycle: 1 Beta = 0.12956 Ralpha 1.096 1.014 0.937 1.249 1.252 0.768 0.635 0.924 0.805 1.010 1.240 0.851 0.877 0.988 0.635 0.818 1.259 0.935 0.803 0.769 Nqual -0.398 0.181-0.334 0.057 0.071-0.385 0.034-0.379 0.127-0.007 0.196-0.101-0.200-0.211-0.026-0.034-0.145-0.127 0.316-0.123 Mabs 0.483 0.494 0.508 0.466 0.460 0.540 0.573 0.510 0.537 0.496 0.465 0.528 0.520 0.499 0.574 0.531 0.461 0.508 0.535 0.542 Phase annealing cycle: 2 Beta = 0.14395 Ralpha 0.930 0.789 0.801 1.088 0.912 0.562 0.452 0.915 0.714 0.858 1.008 0.640 0.696 0.648 0.563 0.588 1.132 0.950 0.683 0.637 Nqual -0.513 0.102-0.326-0.134 0.032-0.271-0.078-0.346 0.133-0.058-0.121-0.020-0.300-0.392-0.147-0.373-0.223-0.238 0.077-0.286 Mabs 0.512 0.540 0.535 0.489 0.513 0.593 0.633 0.512 0.557 0.523 0.498 0.576 0.558 0.568 0.597 0.589 0.477 0.507 0.562 0.576 Phase annealing cycle: 3 Beta = 0.15995 Ralpha 0.697 0.626 0.771 0.973 0.689 0.579 0.459 0.802 0.656 0.842 0.791 0.602 0.714 0.552 0.515 0.559 1.020 0.913 0.611 0.573 Nqual -0.520-0.041-0.337-0.034 0.088-0.219-0.236-0.427 0.132-0.273-0.225-0.009-0.350-0.426 0.082-0.323-0.185-0.268 0.052-0.336 Mabs 0.559 0.580 0.540 0.506 0.560 0.588 0.635 0.535 0.572 0.527 0.536 0.588 0.555 0.593 0.610 0.605 0.497 0.514 0.580 0.594 Phase annealing cycle: 4 Beta = 0.17772 Ralpha 0.555 0.567 0.672 0.896 0.714 0.516 0.440 0.723 0.612 0.772 0.842 0.503 0.730 0.525 0.497 0.441 0.899 0.674 0.530 0.592 Nqual -0.582-0.031-0.244 0.151 0.033-0.309-0.275-0.316 0.030-0.415 0.076 0.013-0.315-0.307-0.165-0.102-0.303-0.365-0.048-0.093 Mabs 0.598 0.595 0.567 0.521 0.554 0.608 0.640 0.555 0.584 0.541 0.527 0.619 0.551 0.604 0.614 0.648 0.516 0.563 0.603 0.587 Phase annealing cycle: 5 Beta = 0.19746 Ralpha 0.553 0.530 0.558 0.861 0.606 0.483 0.423 0.708 0.593 0.757 0.745 0.457 0.662 0.513 0.473 0.364 0.975 0.613 0.425 0.469 Nqual -0.619-0.102-0.084-0.056 0.075-0.454-0.331-0.323-0.333-0.488 0.057-0.062-0.389-0.455-0.262-0.145-0.301-0.169-0.100 0.073 Mabs 0.598 0.609 0.600 0.528 0.583 0.619 0.645 0.559 0.591 0.546 0.545 0.639 0.567 0.606 0.621 0.686 0.503 0.580 0.646 0.629 Phase annealing cycle: 6 Beta = 0.21940 Ralpha 0.534 0.533 0.516 0.796 0.638 0.454 0.441 0.652 0.605 0.738 0.739 0.450 0.644 0.501 0.477 0.343 0.748 0.611 0.442 0.467 Nqual -0.618-0.042-0.018-0.160-0.014-0.346-0.376-0.160-0.367-0.435 0.059-0.104-0.370-0.345-0.254-0.223-0.422-0.320-0.147-0.086 Mabs 0.604 0.606 0.614 0.541 0.575 0.628 0.637 0.573 0.589 0.548 0.548 0.641 0.570 0.610 0.621 0.690 0.545 0.581 0.640 0.630 Phase annealing cycle: 7 Beta = 0.24378 Ralpha 0.571 0.507 0.497 0.758 0.547 0.456 0.438 0.640 0.484 0.695 0.688 0.468 0.659 0.489 0.465 0.339 0.730 0.603 0.443 0.485 Nqual -0.595-0.106-0.003-0.267 0.010-0.415-0.279-0.103-0.100-0.248-0.100-0.147-0.395-0.215-0.169-0.179-0.598-0.343-0.170-0.090 Mabs 0.595 0.616 0.617 0.550 0.603 0.629 0.644 0.574 0.629 0.558 0.559 0.635 0.566 0.616 0.628 0.693 0.548 0.583 0.641 0.623 Phase annealing cycle: 8 Beta = 0.27087 Ralpha 0.554 0.536 0.536 0.659 0.530 0.426 0.395 0.639 0.430 0.691 0.729 0.501 0.645 0.484 0.466 0.384 0.723 0.596 0.421 0.452 Nqual -0.571-0.125-0.060-0.210 0.066-0.404-0.440-0.163-0.011-0.421-0.020-0.177-0.292-0.258-0.140-0.141-0.556-0.353-0.203-0.063 Mabs 0.600 0.608 0.605 0.575 0.610 0.641 0.667 0.575 0.652 0.559 0.551 0.623 0.569 0.619 0.626 0.673 0.550 0.589 0.655 0.634 Phase annealing cycle: 9 Beta = 0.30097 Ralpha 0.554 0.532 0.513 0.660 0.515 0.435 0.331 0.625 0.415 0.622 0.689 0.475 0.656 0.488 0.460 0.355 0.732 0.611 0.400 0.444 Nqual -0.594-0.044-0.112-0.190-0.013-0.401-0.435-0.099 0.243-0.437-0.038-0.152-0.264-0.231-0.212-0.165-0.542-0.324-0.077-0.130 Mabs 0.600 0.610 0.612 0.574 0.616 0.636 0.692 0.580 0.658 0.577 0.560 0.632 0.567 0.619 0.628 0.687 0.548 0.582 0.666 0.633 Phase annealing cycle: 10 Beta = 0.33441 Ralpha 0.569 0.509 0.507 0.596 0.500 0.447 0.282 0.598 0.389 0.594 0.669 0.463 0.587 0.500 0.461 0.311 0.771 0.580 0.377 0.439 Nqual -0.560-0.090-0.116-0.201-0.118-0.454-0.364-0.214 0.177-0.367-0.036-0.047-0.231-0.233-0.219-0.275-0.341-0.374-0.139-0.146 Mabs 0.594 0.618 0.614 0.591 0.620 0.631 0.722 0.588 0.671 0.585 0.566 0.636 0.583 0.616 0.630 0.710 0.542 0.591 0.674 0.636 Phase refinement cycle: 1 Ralpha 3.544 3.466 3.443 3.894 2.784 2.890 1.940 3.994 2.328 4.267 4.300 3.477 4.418 3.262 3.227 2.420 3.830 4.010 2.598 3.186 Nqual -0.384-0.113 0.007-0.136-0.008-0.416-0.141-0.150 0.136-0.307-0.176 0.006-0.216-0.203-0.108-0.329-0.217-0.287-0.067-0.122 Mabs 0.324 0.322 0.325 0.312 0.352 0.348 0.403 0.307 0.377 0.300 0.299 0.325 0.300 0.330 0.335 0.370 0.314 0.308 0.360 0.337 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 1.209 -0.509 0.297 0.468 1.209 +-++- -+-++ -+--- -+--+ --+-+ ----- -+--- ---+- ++++- -++++ - 810089. 1.223 -0.272 0.459 0.464 1.230 +++++ --++- ++-+- ++--- +++-+ -++-- +--++ -++-+ +++++ --+-- - 1953293. 1.116 -0.016 0.173 0.479 1.232 +--++ +++-- -++++ ++++- ---+- ++--- --++- +++-- +--+- -+-++ + 1377857. 1.256 -0.166 -0.341 0.461 1.293 +--+- +---+ ++--- +-+-+ +--++ ++--- --++- +++-+ +++-- ---+- + 597829. 0.796 0.333 -0.499 0.535 1.272 --+-- ++-++ ++--- --+-+ ----- +--+- +-+-- +--+- ---++ ++--- - 891993. 0.768 -0.497 0.695 0.541 0.768 -++++ -+++- ++++- ++-++ +++++ --++- ++-+- -+++- +-+++ +--++ - 265661. 0.537 -0.302 0.612 0.604 0.540 +++++ ++++- -+++- +++++ +-+++ +-++- +--++ +++++ +-+-- -++++ + 1328305. 1.337 -0.185 0.237 0.451 1.366 --++- -+++- ++--+ -++-- +---- +--+- -++-- --+++ +--++ +-++- + 350069. 0.459 -0.240 0.323 0.641 0.473 -++++ --+-- ----+ -+++- +---- -++-- -++-- -+-+- -++-+ -+++- + 1750345. 1.459 -0.192 -0.125 0.438 1.486 ++--- -++-+ ----- +++-+ ++-+- ---+- +++++ ++--- +-+-+ -+--- + 363117. 1.597 -0.477 -0.083 0.424 1.597 +++-+ +-+++ ++-++ -+--- +---- ++--- +-+-- ++--- -+++- ++-+- - 1815585. 1.243 -0.127 0.170 0.462 1.296 +---+ +-++- -+--+ +++-- +-++- --+-+ ++--+ +-+-- ++--+ +++-+ + 689317. 1.548 -0.375 0.394 0.431 1.548 ----- --+++ +--++ +++++ -+--- --+-- ++-++ --++- --++- +--++ + 1349433. 1.023 -0.258 0.240 0.491 1.033 -++++ +--++ --++- +++++ -++-+ +-++- -+-++ -+--+ +--++ --+++ + 455709. 0.914 0.095 -0.015 0.512 1.119 -+--+ ++--+ -+--+ -++-- +---+ ++-++ ++-++ ++-+- -++-+ ++++- - 181393. 0.731 -0.367 0.424 0.551 0.731 +++++ ++++- -+++- +++++ +++++ +++++ +--++ +++++ +-++- -++++ + 906965. 1.182 -0.248 -0.159 0.470 1.194 -+--- ++-++ +-+-- -+-++ -+-++ -++-- +-+-+ +--++ ---+- -+++- - 340521. 1.307 -0.398 -0.107 0.454 1.307 ++--- -+-+- -+-+- -++-- ---++ +--+- -++-- +++-+ +-+-- +-+++ + 1702605. 0.740 0.047 0.358 0.549 0.903 +--++ --+-- +---+ ++--+ +-+-- +++-+ -+-++ +++-+ -++++ +---+ + 124417. 1.066 -0.168 -0.337 0.485 1.102 -+--+ +++++ +---+ -++-- +---+ +--++ +-+-- ++--+ +--++ ++--- - 622085. 1.134 -0.319 0.363 0.476 1.136 -++++ --+-- --+-+ +++++ +---- ++-+- --+-- +--+- ----- -++-- + 1013273. 1.167 -0.277 -0.065 0.474 1.173 +--+- +++++ +++++ +++-- ---+- ++--+ -++++ -++++ +--+- +++++ + 872061. 1.303 -0.318 -0.182 0.454 1.305 +---+ -++-+ +--++ -++++ +--++ -++++ +++-+ -++++ +---+ -++++ - 166001. 0.974 -0.268 0.057 0.504 0.982 -+--+ +++-- ++--- -+--- +---+ ++-+- ++++- ++--- -++-+ +-+-- - 830005. 1.328 -0.268 -0.116 0.452 1.336 -+--- ---+- +-+-+ -++-+ -++-- ++++- +++++ ----+ ++--- +--+- + 2052873. 1.276 -0.363 0.390 0.458 1.276 ----+ -++-- --++- +---+ +-+++ ++++- +--+- +-++- +-+-- +-+-- + 1875757. 0.517 -0.360 0.627 0.610 0.517 +++++ ++++- -+++- +++++ +-+++ +-++- +--++ +++++ +-+-- --++- + 990177. 0.989 -0.243 0.419 0.499 1.002 +---+ --++- -+-+- +++++ +++++ --+-- ++-++ +---+ +++++ -+-++ - 756581. 1.099 -0.105 0.144 0.481 1.163 +---- --+-+ ----- +--++ +++-+ +-++- ++-++ -+-++ +++-+ -++++ + 1685753. 1.186 -0.303 0.268 0.468 1.189 +--+- ----- +-+-- -+-++ --+-+ +--++ +--++ ++-+- +--++ +---+ - 40157. 1.199 -0.328 0.491 0.468 1.200 +---+ +++-- ++++- +++-- ++--+ -+++- ++-++ ---++ +-+++ +--+- - 200785. 0.600 -0.119 0.126 0.589 0.657 +++++ --+-- +--+- -+--- +-+-+ -+++- +-+++ +---+ ---+- +---- - 1995085. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1757525. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 2017025. 1.270 0.091 -0.476 0.458 1.471 ++--- ++--+ --++- +---+ ++--+ +---- +-+-- -+--+ +---+ +++++ - 80681. 1.168 -0.372 0.117 0.471 1.168 +++++ ++--+ --+-- -+-+- -+--- -+-++ +--++ ++--+ ++++- +--+- + 1219837. 1.124 -0.403 0.187 0.478 1.124 --++- +-+-- +-+++ +---+ -+-+- +-+++ -+--- +-+-- +-++- ----+ + 70301. 1.276 -0.540 -0.195 0.456 1.276 -+-++ ++-++ ----+ +--+- ----- -++-+ -+-+- ++--+ -+--+ +++-- - 252273. 0.654 0.129 -0.627 0.573 0.891 -++-- ---++ -+-++ ----- --++- -+-++ ++++- +--+- ----+ ++--- - 93977. 1.164 -0.242 -0.464 0.470 1.177 -++++ +---+ ----+ ---+- ----- ++-++ +++-- +---+ -+-++ +--++ - 15369. 1.160 -0.240 -0.036 0.473 1.174 -+-+- --++- -+--- +++-+ +-+-- +++-+ +-++- +++++ +-+-- ----+ + 852921. 1.226 -0.147 -0.335 0.463 1.270 ++++- +--++ --++- --++- +--+- +-++- -+++- ++--+ -+-++ -+--- + 1035749. 1.153 -0.160 0.048 0.473 1.192 --++- +--++ ++-++ -++-+ ++--- +-+++ -+-++ ++-+- -++-- ++-++ - 1217017. 1.644 -0.319 0.101 0.420 1.645 +--+- --+++ +++-- -++++ ++-++ -+++- --+++ -+--+ +--++ ---+- + 872901. 0.847 -0.436 -0.013 0.527 0.847 -+--+ -++-- ++--+ ++-+- ++++- +--++ --++- -+-++ ++--- -+-++ + 1518025. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1009445. 1.223 -0.119 0.323 0.465 1.280 ++++- -+-++ -+++- -++-+ -+-++ ---+- ----+ +-+++ +-+-+ -+++- - 170201. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1187309. 1.481 -0.087 -0.381 0.435 1.554 -+++- +---+ ----+ ++--+ ---++ +++++ +++-+ +-+-+ ++-++ -++-- + 644529. 1.013 -0.030 -0.146 0.493 1.119 +-++- +-++- -+-++ --+-+ +++++ +++-- -++++ ++-++ -+-+- +++++ + 874349. 0.694 -0.289 0.343 0.560 0.699 ++++- +++-+ ++--- -+--+ +-+-+ ---+- ++-+- -++-+ +++-+ +-++- - 1742241. 1.032 -0.153 -0.277 0.492 1.074 --+++ +---+ +---- -++-- -+--- ---++ --+-- ++-+- ++-+- +-+++ + 1229893. 0.787 -0.002 -0.392 0.538 0.913 -+--- --++- -+-++ --+-- -+++- -+-++ ++++- +--++ +---+ ++--- - 1940833. 1.176 -0.185 -0.346 0.471 1.205 -+--+ -++++ ---+- ----- ++++- ++-++ --++- ++-+- -++-- ++-++ - 177441. 1.839 -0.447 0.154 0.404 1.839 +++-- ---+- -++-- -++-+ ++--- -++-- ++-+- -+-++ -+-++ -+--+ + 719357. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 296533. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 887205. 0.774 -0.143 0.175 0.540 0.820 ++++- --+-- +--++ -+-+- +---- +++-- +-+++ ++--- ----- +++-- - 946769. 0.961 -0.324 -0.040 0.501 0.962 -+--- -+-++ ++-++ -++-- +---- +--++ +---- ++--+ +-+++ ++++- - 1208605. 0.659 -0.099 0.558 0.573 0.726 +--+- -+++- -+++- -+++- ++--+ ++-++ ++--- +--++ +-+-+ ++++- - 139541. 1.216 -0.341 -0.014 0.467 1.216 ----- -+--- ++++- ++-+- +++++ --++- -++-+ ----+ ---++ ++-++ - 813081. 1.302 -0.401 0.501 0.455 1.302 +-+++ +-++- -+++- +++-+ +-+-+ +-+-- ----+ +++-+ -++-+ +++-- - 478737. 0.865 -0.354 0.246 0.522 0.865 --++- +-++- +--+- +++-+ +-+-- +++-+ -+-++ +++-- -++-+ -++-+ + 1968253. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1938781. 1.818 -0.532 -0.156 0.405 1.818 +--++ ++++- ++--+ ----+ +-+-- --++- +++-+ ++-++ ++--+ +++-+ - 1172861. 0.699 0.144 0.274 0.559 0.950 --++- +---+ +---- ++--+ +++++ +---- ++-+- -++-+ -++-+ +++-+ - 1923045. 0.607 -0.142 0.586 0.583 0.653 +++++ ++++- -+++- +++++ +++++ +-++- +--++ +++++ +-++- -+++- - 258413. 1.484 -0.470 0.021 0.435 1.484 +-+++ ++-+- -+++- +++-+ +-++- +-+-- +-++- ----- -+-+- -+--- - 1720081. 0.874 -0.172 0.182 0.519 0.908 +--+- ---+- ++--+ ++--+ +-+-- +++-+ -+--+ ++--- -++++ --+-+ + 1175145. 1.177 -0.108 -0.098 0.469 1.238 +---- +-++- ++++- ++--- ++--+ ++--- +++++ +++-+ -+-++ --+-+ - 1764893. 1.412 -0.238 0.378 0.444 1.426 +++-- +-+-- ++-+- -+-+- +---- -+-+- ----- -++++ +--+- ++++- - 111345. 1.086 -0.429 0.197 0.483 1.086 -++-- +++-+ --+++ ++-++ ++--- ++-++ ----- +---+ ++++- +---- + 1621645. 1.571 -0.366 -0.234 0.426 1.571 +---+ +--++ -++-+ --+-- -+--+ ----+ +---- --+++ -+-+- +---- + 435857. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 2060581. 0.854 -0.170 0.189 0.524 0.889 +++++ -+++- ----+ -++-- +--+- -++-- --+-- -+-++ -+--- ----- + 27421. 1.071 -0.180 -0.535 0.484 1.103 ----+ ++-++ ++--+ --+-- -+--- --++- +-+-- ++-+- ++-+- ++++- - 1226617. 1.398 -0.052 -0.129 0.446 1.491 ++-+- +---+ ----- ++-+- -++-+ +--++ ++++- ---++ ++++- +++-- + 1100621. 0.730 -0.255 0.437 0.554 0.740 ---+- ++++- -+--- +++-+ ----- -+++- ----- ++++- +-+-+ --+++ + 1292065. 1.335 -0.182 -0.167 0.450 1.365 +++++ ----- ++--+ +---- +++-+ -++-- --++- +---- -++-+ -++-+ + 807901. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1225725. 1.221 -0.056 0.285 0.463 1.312 +++++ +--++ +-+++ ++--+ +-++- +-+-+ ++--+ +--++ --+-+ --+++ - 568021. 1.362 -0.089 -0.257 0.448 1.434 +-+-- ---++ -++-+ -+-++ --+-+ +--+- --++- ++++- +---- -+--- - 1268097. 0.944 -0.155 0.031 0.505 0.985 ++--+ +--++ --++- +---+ -+--- --+-- -+--- ---+- +-+-+ ---+- + 1931341. 1.105 -0.091 -0.024 0.480 1.176 --++- +++-+ +-+++ -+--- ---+- -++++ ++++- ++-++ --+-+ +-+-- - 617645. 0.507 -0.560 -0.191 0.615 0.507 -++-- -++-- ++--+ ++--+ ++++- -+-++ --+-- -++++ ++--- ----+ + 1292929. 0.734 -0.111 0.190 0.551 0.795 +++++ --++- ++-+- -+-+- +-+-+ +++-- +-+-+ ++--- ----- --++- - 1617613. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 295001. 0.976 -0.069 0.101 0.499 1.058 +---- --+-- +-+++ ++--- +-+-+ +++-- +-+++ ++-+- ----- +-++- - 1516877. 1.034 -0.216 0.380 0.492 1.054 --+-+ --+-- --++- -++-+ -+--- +++++ -+-+- ---+- +-+-+ -+-++ + 1978385. 0.788 -0.016 0.275 0.536 0.905 ++--- ----- --+-+ ++--+ +++-- -++-- -+-+- -++++ +++-+ +++-+ - 1934321. 0.980 -0.388 0.287 0.500 0.980 ---+- +-++- -++-- -++-+ -++-- +-+++ +--++ +++++ +-+-- ---++ - 1770733. 0.987 0.020 0.208 0.497 1.129 -+--+ +++-+ --+++ +---+ -+-+- -++-- -+-+- ---+- +++-+ -++-+ + 245145. 1.149 -0.402 0.509 0.474 1.149 +---+ -++-- ++++- -+--+ +++-+ -+++- ++--- --+++ +-+++ ++-+- - 180861. 1.552 -0.476 -0.342 0.428 1.552 +-++- +++++ +++-- +-+-+ +---+ +---+ +++++ ++-+- ++-+- +-+++ - 2029093. 0.746 -0.370 0.301 0.547 0.746 ++--+ ----- +--+- -+-++ -++-+ +--+- +---- -++++ +---- +--+- - 1253649. 1.076 -0.520 0.222 0.486 1.076 ---+- -+++- --+++ +++-- +---- ++-+- +-+-- -+--+ +++-+ -+++- + 1013449. 1.173 -0.124 -0.423 0.470 1.227 -+--- +--++ -+++- +--+- ++-++ ++--+ --+-+ +-++- --+-- -++-+ + 390421. 1.553 -0.224 -0.237 0.429 1.570 -+++- +---+ +---- +++-- ++--+ -+-+- +++++ --+-+ ++-++ ++--+ - 1400877. 1.379 -0.154 0.220 0.446 1.421 -+-+- --+-+ -+-+- +--+- ++++- ++--+ +--+- +--+- +-+++ ++--+ - 767113. 1.406 -0.261 0.350 0.443 1.415 +-++- ++-++ --++- -++-+ +-++- +-++- +---- +--++ +-+-- ---+- - 1796629. 1.426 -0.132 -0.154 0.440 1.477 -+--- -+++- +++-- --+-- +-+-+ +-++- --+-- +---+ ++--- --++- + 170401. 1.290 -0.341 0.093 0.457 1.290 -+--+ ++++- ----- --++- +---+ +--+- +--+- +++-+ -+--- ++-+- - 1903325. 0.708 -0.118 0.114 0.557 0.765 +---+ --+-- +-++- -+-++ -++-+ -+-+- +-+-- ++-++ ---+- +--+- - 875533. 0.663 -0.047 0.020 0.570 0.759 ---+- +-++- -+-+- +++-+ ----- ++++- -++-- +++++ ----+ ---++ + 217881. 1.099 -0.109 0.376 0.480 1.161 --+-- +++-- ++--- +++-- +++-+ ---+- ++--- --+-- -++-+ ++++- - 1764653. 0.935 -0.217 -0.050 0.507 0.954 +++-- --++- ++-+- -+-+- +++-+ -+++- +-+++ ++--- ---+- +++++ - 1252721. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1903933. 1.337 -0.348 -0.363 0.451 1.338 +-+-- ---++ --+-- -+--- -++-+ -+-++ ++++- ----- +++-- ----- + 1294969. 0.909 -0.394 0.039 0.512 0.909 +---- +-++- +++++ -+-+- +---- ++--- +-+-+ ++--+ -+-+- +-+-- - 1952105. 0.947 -0.186 0.248 0.503 0.977 --+-+ ---++ +++++ -++-- +---- +---- ++--+ +++++ --+++ ++++- - 400249. 1.009 -0.184 0.394 0.495 1.039 +--++ -+++- ++-+- +++-+ +--+- -+--+ ++--+ +++-+ +-+-+ +-+-+ + 1229737. 0.702 -0.211 0.174 0.560 0.724 --+-- -+++- -+++- --++- ++--+ ++--+ ++--- +--++ +-+++ +++-- - 1849477. 0.759 -0.540 0.115 0.544 0.759 +-+++ -+-++ --+++ ----- -++-- +---- ---+- --+-+ +-+++ ---+- - 674961. 0.838 -0.330 0.613 0.524 0.839 -++++ --+-- +---+ -++-- +---- ---+- -+-+- -+++- -++++ +++-- - 170761. 1.100 -0.447 0.045 0.481 1.100 ----+ -++-- +---- -++-+ ++--+ ++-+- ++++- ++--+ -++-+ +---- - 221921. 0.571 -0.330 0.640 0.595 0.571 +++++ ++++- -+++- +++++ +-+++ +-++- +--++ -++++ +-+-- -+++- - 797529. 1.204 -0.050 0.240 0.466 1.298 --+-- +++-- ++--- ----+ +--+- ----- ++-+- ----- +-+++ +++-- + 1045101. 1.398 0.003 0.186 0.444 1.528 +++-+ --+-+ ----+ ---+- -++-- -+-+- +--+- ---+- -++-+ -+--- - 1707585. 1.415 -0.402 0.306 0.444 1.415 -+--+ ++-+- -+--+ -+++- ----- +++-- ----+ -++++ +-+-- +++-- + 288593. 1.221 -0.037 0.494 0.463 1.323 -++++ -++-- --+-+ -++-- +++-- -+-++ ++-+- ---+- +++-+ -++-- - 1785369. 1.103 -0.101 -0.027 0.481 1.169 +--+- -++-+ --+++ ---+- ++--- +-++- +++-+ +++++ --++- +-+-+ - 1615365. 1.003 0.136 0.141 0.496 1.246 +---+ ----- -+-++ +++-+ -++-- -++-- ++-+- --+-- ---++ ++--+ - 414597. 0.720 0.052 0.111 0.553 0.887 ----- --+++ ++--+ --+-+ +---- ---+- ++-+- -+-++ --+-+ --+-- + 1787709. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 742597. 1.109 -0.345 0.019 0.479 1.109 --++- +---- --+++ +++-+ +-+++ ++--- -++++ -+-+- +--++ -++-- + 1341781. 0.690 -0.202 0.223 0.560 0.714 ----+ -+-++ +++++ -++-- ++--+ +--+- ++--+ +++++ --+++ +++++ - 176649. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1109605. 0.048 -0.781 0.686 0.974 0.048* --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1611701. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 843181. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 380585. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 93949. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1089561. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1315325. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1517469. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1414777. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 987297. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1815125. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1811265. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 404677. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1505269. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 1731257. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 902209. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + 252977. 0.048 -0.781 0.686 0.974 0.048 --+++ --+-- ----+ -+++- +---- -+--- -+--- -+-+- -++-+ -+++- + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 30 0.060 - 0.080 0 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 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 1 0.420 - 0.440 0 0.440 - 0.460 2 0.460 - 0.480 1 0.480 - 0.500 0 0.500 - 0.520 3 0.520 - 0.540 3 0.540 - 0.560 2 0.560 - 0.580 1 0.580 - 0.600 0 0.600 - 9.999 213 256. Phase sets refined - best is code 1109605. with CFOM = 0.0482 0.7 seconds CPU time Tangent expanded to 1712 out of 1712 E greater than 1.200 Highest memory used = 6998 / 19498 0.2 seconds CPU time FMAP and GRID set by program FMAP 8 1 18 GRID -1.667 -2 -1 1.667 2 1 E-Fourier for pbca in Pbca Maximum = 116.87, minimum = -30.13 highest memory used = 9026 / 36187 0.1 seconds CPU time Peak list optimization RE = 0.162 for 46 surviving atoms and 1712 E-values Highest memory used = 1841 / 15408 0.1 seconds CPU time E-Fourier for pbca in Pbca Maximum = 125.04, minimum = -34.16 highest memory used = 9026 / 36187 0.1 seconds CPU time Peak list optimization RE = 0.157 for 46 surviving atoms and 1712 E-values Highest memory used = 1841 / 15408 0.1 seconds CPU time E-Fourier for pbca in Pbca Maximum = 132.66, minimum = -29.38 highest memory used = 9026 / 36187 0.1 seconds CPU time Molecule 1 scale 0.661 inches = 1.678 cm per Angstrom 22 44 43 24 23 30 16 33 32 38 39 3 9 5 10 19 47 52 52 27 2 29 11 3 25 55 26 54 4 13 1 20 53 12 17 21 15 49 8 14 42 18 35 7 6 36 37 31 34 48 45 28 40 41 51 46 50 Atom Peak x y z SOF Height Distances and Angles 1 133. 0.1216 0.3956 0.0472 1.000 0.66 0 13 1.221 0 55 1.862 36.9 2 126. -0.0655 0.5118 0.0692 1.000 2.04 0 27 1.286 0 52 1.070 127.8 3 119. 0.2024 0.5126 0.0115 1.000 0.79 0 13 1.412 0 29 1.405 124.9 0 55 1.044 53.3 118.5 2 52 1.909 110.6 124.5 93.1 4 109. 0.1779 0.6593 0.1480 1.000 3.53 0 11 1.335 0 12 1.398 101.2 0 53 1.863 144.6 107.2 0 54 1.234 53.1 48.2 147.7 5 106. 0.0025 0.6331 0.0313 1.000 2.19 0 9 1.380 0 27 1.351 123.2 6 101. 0.2102 0.3224 0.1445 1.000 1.28 0 42 1.382 7 100. 0.3455 0.4165 0.1474 1.000 1.66 0 8 1.339 0 34 1.482 118.5 0 42 1.337 114.1 125.5 0 49 1.124 55.4 173.6 60.9 8 98. 0.3873 0.4836 0.1226 1.000 1.69 0 7 1.339 0 17 1.278 104.2 0 49 1.161 52.9 52.6 9 96. 0.0641 0.7038 0.0303 1.000 2.52 0 5 1.380 0 16 1.541 114.3 0 19 1.315 122.8 122.9 10 94. 0.2749 0.6392 -0.0308 1.000 0.91 0 29 1.472 0 38 1.423 119.4 0 39 1.381 121.0 119.5 11 93. 0.1229 0.6588 0.1084 1.000 3.12 0 4 1.335 0 19 1.428 128.5 0 25 1.336 113.0 118.5 0 47 2.014 100.9 30.4 143.7 0 54 1.152 59.0 172.2 54.1 154.5 12 93. 0.1454 0.5846 0.1748 1.000 3.46 0 4 1.398 0 14 1.462 114.7 0 20 1.331 114.6 130.7 0 54 1.085 58.0 171.0 56.7 13 92. 0.1851 0.4488 0.0498 1.000 0.91 0 1 1.221 0 3 1.412 121.5 0 21 1.425 127.2 111.0 0 55 1.149 103.5 46.7 108.3 14 90. 0.1957 0.5641 0.2205 1.000 3.83 0 12 1.462 0 18 1.342 118.0 0 35 1.393 118.3 123.6 15 86. 0.0315 0.4661 0.1719 1.000 2.89 0 20 1.380 16 86. 0.0583 0.7639 -0.0168 1.000 2.30 0 9 1.541 0 24 1.399 119.5 0 30 1.375 120.4 120.0 17 86. 0.3312 0.5054 0.0882 1.000 1.49 0 8 1.278 0 21 1.384 113.7 0 26 1.486 131.4 114.8 0 49 1.086 58.1 57.8 166.9 18 85. 0.2852 0.5815 0.2212 1.000 3.78 0 14 1.342 0 36 1.389 118.9 0 53 2.020 102.0 130.6 19 85. 0.1214 0.7198 0.0669 1.000 2.98 0 9 1.315 0 11 1.428 118.5 0 47 1.066 125.1 106.8 20 85. 0.0759 0.5417 0.1535 1.000 3.05 0 12 1.331 0 15 1.380 126.3 0 25 1.396 103.0 130.7 0 54 1.167 51.0 175.9 52.1 21 83. 0.2550 0.4504 0.0865 1.000 1.26 0 13 1.425 0 17 1.384 128.2 0 42 1.409 127.6 103.9 0 49 1.222 172.5 48.8 56.7 22 83. 0.0525 0.8751 -0.1001 1.000 1.95 0 43 1.381 0 44 1.378 121.7 23 82. 0.2747 0.7591 -0.1123 1.000 0.63 0 32 1.380 0 33 1.395 118.3 24 81. 0.0738 0.8575 -0.0128 1.000 2.92 0 16 1.399 0 44 1.379 121.2 25 81. 0.0618 0.5917 0.1098 1.000 2.83 0 11 1.336 0 20 1.396 108.3 0 27 1.471 123.6 128.1 0 54 1.144 54.7 53.6 175.8 26 81. 0.3370 0.5739 0.0475 1.000 1.39 0 17 1.486 0 29 1.335 120.0 27 79. -0.0057 0.5755 0.0703 1.000 2.34 0 2 1.286 0 5 1.351 120.0 0 25 1.471 126.7 113.2 28 78. 0.3524 0.3365 0.2283 1.000 2.18 0 34 1.406 0 41 1.380 116.1 0 48 1.897 114.2 100.7 29 78. 0.2738 0.5760 0.0118 1.000 1.06 0 3 1.405 0 10 1.472 115.1 0 26 1.335 120.7 124.2 30 75. 0.0419 0.7255 -0.0627 1.000 1.50 0 16 1.375 0 43 1.427 119.0 31 75. 0.2867 0.5314 0.3079 1.000 4.57 0 36 1.434 0 37 1.323 119.1 0 48 1.805 74.3 94.5 32 74. 0.3019 0.7865 -0.0654 1.000 1.36 0 23 1.380 0 39 1.378 122.3 33 74. 0.2520 0.6678 -0.1194 1.000 0.00 0 23 1.395 0 38 1.400 121.0 34 74. 0.3981 0.3642 0.1848 1.000 1.71 0 7 1.482 0 28 1.406 117.4 0 45 1.338 120.1 122.4 35 73. 0.1478 0.5306 0.2614 1.000 4.23 0 14 1.393 0 37 1.401 116.1 36 72. 0.3334 0.5667 0.2651 1.000 4.16 0 18 1.389 0 31 1.434 119.2 0 48 1.979 99.3 61.4 37 71. 0.1983 0.5161 0.3051 1.000 4.60 0 31 1.323 0 35 1.401 123.0 38 71. 0.2514 0.6068 -0.0792 1.000 0.13 0 10 1.423 0 33 1.400 118.8 39 70. 0.3028 0.7282 -0.0251 1.000 1.50 0 10 1.381 0 32 1.378 119.9 40 70. 0.5353 0.2980 0.2110 1.000 1.36 0 45 1.363 0 46 1.409 118.8 0 51 0.983 127.2 113.8 41 69. 0.4014 0.2833 0.2611 1.000 2.17 0 28 1.380 0 46 1.368 122.2 0 50 1.007 123.8 96.5 42 66. 0.2667 0.3905 0.1271 1.000 1.38 0 6 1.382 0 7 1.337 126.4 0 21 1.409 129.7 103.9 0 49 1.261 167.6 51.2 54.1 43 66. 0.0353 0.7833 -0.1055 1.000 1.33 0 22 1.381 0 30 1.427 119.1 44 63. 0.0717 0.9130 -0.0543 1.000 2.75 0 22 1.378 0 24 1.379 118.8 45 61. 0.4861 0.3463 0.1770 1.000 1.33 0 34 1.338 0 40 1.363 120.9 46 60. 0.4908 0.2624 0.2533 1.000 1.76 0 40 1.409 0 41 1.368 119.2 0 50 1.788 140.5 34.0 0 51 2.018 26.5 145.6 157.9 47 26. 0.1890 0.7446 0.0623 1.000 2.95 0 11 2.014 0 19 1.066 42.7 48 21. 0.3173 0.4335 0.2709 1.000 3.41 0 28 1.897 0 31 1.805 175.8 0 36 1.979 131.6 44.2 49 20. 0.3117 0.4620 0.1192 1.000 1.65 0 7 1.124 0 8 1.161 71.7 0 17 1.086 138.2 69.2 0 21 1.222 134.5 138.5 73.4 0 42 1.261 67.9 136.0 139.2 69.2 50 20. 0.3821 0.2208 0.2722 1.000 1.95 0 41 1.007 0 46 1.788 49.5 51 20. 0.5998 0.2811 0.2087 1.000 1.10 0 40 0.983 0 46 2.018 39.7 52 19. -0.1156 0.4994 0.0410 1.000 1.69 0 2 1.070 1 3 1.909 175.0 53 19. 0.2962 0.6811 0.1696 1.000 3.73 0 4 1.863 0 18 2.020 90.7 54 19. 0.1182 0.6030 0.1385 1.000 3.16 0 4 1.234 0 11 1.152 67.9 0 12 1.085 73.8 141.5 0 20 1.167 145.9 145.2 72.3 0 25 1.144 138.9 71.1 146.3 74.3 55 19. 0.2185 0.4434 0.0111 1.000 0.31 0 1 1.862 0 3 1.044 100.8 0 13 1.149 39.6 80.0 Atom Code x y z Height Symmetry transformation 3 1 -0.2024 0.4874 -0.0115 1.10 0.0000-X 1.0000-Y 0.0000-Z 52 2 0.1156 0.5006 -0.0410 0.20 0.0000-X 1.0000-Y 0.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + pbca finished at 11:07:08 Total CPU time: 2.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++