+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + pcca started at 09:33:17 on 05 Aug 2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL pcca in Pcca CELL 0.71073 32.7364 6.6793 14.7618 90.000 90.000 90.000 ZERR 2.00 0.0024 0.0005 0.0011 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, Z SYMM -X, Y, 0.5-Z SYMM 0.5+X, -Y, 0.5-Z SFAC C H O S CR FE UNIT 72 48 24 48 2 2 V = 3227.76 At vol = 21.8 F(000) = 1540.0 mu = 1.22 mm-1 Max single Patterson vector = 35.6 cell wt = 3051.68 rho = 1.570 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 -5.00 0.00 0.00 0.61 0.12 Observed but should be systematically absent -7.00 1.00 0.00 0.80 0.16 Observed but should be systematically absent -8.00 0.00 -1.00 0.10 0.02 Observed but should be systematically absent 35867 Reflections read, of which 2845 rejected Maximum h, k, l and 2-Theta = 42. 8. 19. 55.14 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 16 1 0 4.20 0.27 2.05 27 2 1 1.97 0.38 4.28 34 3 1 1.61 0.49 2.71 14 1 2 0.48 0.14 5.03 22 2 3 0.53 0.24 2.12 10 2 11 1.23 0.29 1.61 12 5 11 2.98 1.13 6.39 13 1 14 41.96 2.59 14.13 3683 Unique reflections, of which 3219 observed R(int) = 0.0717 R(sigma) = 0.0445 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) 9. 24. 70. 101. 136. 159. 113. 147. 211. 273. 412. 555. 750. N(measured) 9. 24. 70. 102. 136. 159. 117. 150. 214. 285. 433. 620. 969. N(theory) 14. 24. 70. 102. 136. 159. 117. 150. 214. 285. 433. 623. 989. 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 = 7900 / 18415 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 944 807 689 587 489 419 360 293 236 205 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.912 1.102 0.949 0.945 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR pcca in Pcca 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 130 mtpr 40 mnqr 10 TREF np 256. nE 201 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -33 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 130 Reflections and 1001. unique TPR for phase annealing 201 Phases refined using 3589. unique TPR 305 Reflections and 7218. unique TPR for R(alpha) 0.0 seconds CPU time 795 Unique negative quartets found, 795 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 5597 / 16681 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 6 0 8 2.546 0.52 2 0 4 2.721 0.24 14 2 0 2.716 0.14 4 2 2 2.510 0.43 0 4 10 2.426 0.02 4 0 4 2.355 0.47 4 6 0 2.613 0.61 6 6 2 2.966 0.42 4 2 0 1.972 0.15 8 4 2 2.057 0.54 8 0 12 2.389 0.18 10 4 0 1.905 0.44 20 2 8 2.618 0.70 4 2 10 1.973 0.46 14 2 10 2.102 0.49 18 4 0 1.819 0.27 10 6 2 1.972 0.47 10 4 10 1.988 0.45 0 4 2 1.645 0.91 10 0 0 1.498 0.01 14 2 2 1.667 0.49 16 0 6 1.511 0.36 2 2 8 1.555 0.57 6 2 2 1.554 0.47 4 4 2 1.550 0.54 10 4 6 1.702 0.53 20 2 10 2.148 0.45 30 2 2 1.931 0.53 30 2 0 2.080 0.13 10 2 4 1.515 0.48 Expected value of Sigma-1 = 0.693 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 12 1 0 3.089 random phase 2 0 4 2.721 random phase 14 2 0 2.716 180 sigma-1 = 0.141 0 4 10 2.426 180 sigma-1 = 0.021 4 0 4 2.355 random phase 11 2 4 2.331 random phase 4 2 0 1.972 180 sigma-1 = 0.155 1 0 4 2.372 random phase 8 0 12 2.389 180 sigma-1 = 0.180 7 1 8 2.299 random phase 2 2 7 2.109 random phase 5 2 1 1.839 random phase 9 2 2 1.968 random phase 12 2 5 2.152 random phase 9 2 1 1.838 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 132 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6144 / 57801 0.0 seconds CPU time STRUCTURE SOLUTION for pcca in Pcca Phase annealing cycle: 1 Beta = 0.07441 Ralpha 0.570 0.700 0.666 1.033 0.482 1.353 1.901 1.109 1.209 0.625 0.394 0.527 0.787 0.221 1.186 0.665 1.569 0.058 0.602 0.033 Nqual -0.129-0.037-0.182 0.340 0.197 0.055-0.203-0.219-0.006-0.015-0.076 0.013 0.199 0.444 0.133-0.200 0.170-0.685-0.277-0.693 Mabs 0.595 0.558 0.569 0.494 0.622 0.451 0.401 0.483 0.470 0.579 0.663 0.616 0.541 0.796 0.472 0.569 0.426 0.951 0.585 1.019 Phase annealing cycle: 2 Beta = 0.08268 Ralpha 0.478 0.472 0.565 0.793 0.350 0.727 1.602 1.182 1.263 0.459 0.310 0.432 0.587 0.155 0.941 0.554 1.264 0.038 0.520 0.038 Nqual -0.260-0.311-0.547-0.033-0.128-0.273-0.385-0.424-0.426-0.226-0.390-0.544 0.002 0.039-0.250-0.358-0.089-0.873-0.242-0.873 Mabs 0.625 0.632 0.601 0.537 0.680 0.549 0.425 0.473 0.463 0.643 0.709 0.652 0.594 0.883 0.510 0.602 0.458 1.170 0.615 1.170 Phase annealing cycle: 3 Beta = 0.09187 Ralpha 0.430 0.447 0.434 0.744 0.333 0.557 1.087 1.074 1.098 0.413 0.266 0.411 0.492 0.158 0.568 0.568 0.788 0.038 0.512 0.038 Nqual -0.360-0.427-0.610-0.094-0.231-0.295-0.531-0.447-0.249-0.384-0.374-0.733-0.049-0.131-0.179-0.379-0.246-0.873-0.248-0.873 Mabs 0.642 0.640 0.647 0.547 0.688 0.597 0.486 0.488 0.485 0.658 0.740 0.662 0.625 0.884 0.601 0.600 0.541 1.170 0.616 1.170 Phase annealing cycle: 4 Beta = 0.10208 Ralpha 0.357 0.412 0.385 0.611 0.329 0.560 0.864 0.697 1.056 0.327 0.248 0.386 0.465 0.145 0.469 0.549 0.280 0.038 0.496 0.038 Nqual -0.205-0.277-0.568 0.032-0.209-0.306-0.462-0.365-0.510-0.504-0.218-0.674-0.188-0.405-0.232-0.313-0.451-0.873-0.137-0.873 Mabs 0.676 0.657 0.667 0.585 0.696 0.601 0.524 0.563 0.492 0.703 0.750 0.673 0.634 0.896 0.630 0.604 0.726 1.170 0.627 1.170 Phase annealing cycle: 5 Beta = 0.11342 Ralpha 0.357 0.361 0.308 0.620 0.315 0.534 0.695 0.305 1.058 0.310 0.228 0.386 0.443 0.138 0.432 0.520 0.216 0.038 0.484 0.038 Nqual -0.230-0.502-0.396 0.066-0.313-0.200-0.274-0.243-0.593-0.559-0.350-0.690-0.144-0.396-0.199-0.648-0.555-0.873-0.501-0.873 Mabs 0.675 0.682 0.707 0.584 0.707 0.604 0.562 0.720 0.492 0.711 0.763 0.673 0.643 0.900 0.645 0.613 0.786 1.170 0.631 1.170 Phase annealing cycle: 6 Beta = 0.12602 Ralpha 0.325 0.335 0.311 0.583 0.288 0.498 0.474 0.199 1.029 0.304 0.231 0.378 0.440 0.139 0.399 0.530 0.190 0.038 0.421 0.038 Nqual -0.212-0.486-0.354-0.210-0.084-0.083-0.354-0.555-0.621-0.480-0.379-0.715-0.152-0.419-0.197-0.659-0.275-0.873-0.321-0.873 Mabs 0.698 0.700 0.703 0.591 0.716 0.616 0.632 0.791 0.496 0.711 0.763 0.677 0.646 0.907 0.664 0.609 0.806 1.170 0.655 1.170 Phase annealing cycle: 7 Beta = 0.14002 Ralpha 0.341 0.279 0.303 0.577 0.293 0.493 0.427 0.200 0.895 0.297 0.230 0.387 0.429 0.150 0.395 0.507 0.200 0.038 0.428 0.038 Nqual -0.263-0.590-0.340-0.185-0.304-0.124-0.298-0.614-0.498-0.462-0.342-0.702-0.038-0.403-0.273-0.563-0.369-0.873-0.544-0.873 Mabs 0.690 0.727 0.707 0.592 0.719 0.619 0.651 0.791 0.518 0.717 0.764 0.670 0.650 0.898 0.662 0.619 0.806 1.170 0.657 1.170 Phase annealing cycle: 8 Beta = 0.15558 Ralpha 0.324 0.325 0.288 0.551 0.272 0.503 0.423 0.198 0.842 0.314 0.230 0.378 0.415 0.146 0.380 0.530 0.200 0.038 0.382 0.038 Nqual -0.300-0.526-0.267-0.170-0.331-0.110-0.356-0.619-0.256-0.507-0.356-0.685 0.035-0.423-0.311-0.659-0.369-0.873-0.506-0.873 Mabs 0.708 0.706 0.719 0.600 0.730 0.617 0.652 0.792 0.529 0.711 0.762 0.677 0.661 0.901 0.671 0.609 0.806 1.170 0.675 1.170 Phase annealing cycle: 9 Beta = 0.17287 Ralpha 0.312 0.292 0.298 0.562 0.249 0.484 0.425 0.198 0.712 0.288 0.228 0.376 0.416 0.136 0.396 0.517 0.200 0.038 0.368 0.038 Nqual -0.425-0.712-0.405-0.088-0.316-0.113-0.362-0.619-0.083-0.418-0.336-0.635 0.039-0.419-0.268-0.571-0.369-0.873-0.571-0.873 Mabs 0.715 0.722 0.719 0.598 0.744 0.621 0.653 0.792 0.556 0.717 0.766 0.676 0.659 0.904 0.662 0.615 0.806 1.170 0.678 1.170 Phase annealing cycle: 10 Beta = 0.19208 Ralpha 0.294 0.288 0.295 0.546 0.231 0.463 0.423 0.198 0.653 0.295 0.226 0.379 0.393 0.142 0.393 0.507 0.200 0.038 0.359 0.038 Nqual -0.419-0.600-0.254-0.015-0.249-0.074-0.356-0.619-0.012-0.382-0.342-0.663 0.013-0.414-0.342-0.559-0.369-0.873-0.554-0.873 Mabs 0.726 0.725 0.717 0.602 0.756 0.629 0.652 0.792 0.575 0.717 0.766 0.673 0.667 0.902 0.663 0.619 0.806 1.170 0.682 1.170 Phase refinement cycle: 1 Ralpha 1.819 1.755 1.990 3.184 1.682 2.864 2.991 1.394 0.905 1.877 1.606 2.094 2.199 0.774 2.176 2.971 1.298 0.212 2.073 0.212 Nqual -0.333-0.313-0.296-0.110-0.053 0.017-0.183-0.488-0.738-0.328-0.149-0.461-0.080-0.197-0.214-0.582-0.438-0.852-0.422-0.852 Mabs 0.412 0.416 0.398 0.336 0.421 0.351 0.342 0.449 0.519 0.405 0.428 0.391 0.382 0.539 0.385 0.342 0.460 0.715 0.392 0.715 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.520 -0.502 0.617 0.612 0.721 +---- +---+ -+++- +-++- ---++ +++++ 810089. 0.486 -0.135 -0.392 0.625 1.150 +--++ --+-- -+--- +-+-+ +--++ ++-++ 1953293. 0.596 -0.409 0.472 0.590 0.888 --+-- +-+-+ ---+- -+++- +-+++ -++++ 1377857. 0.859 -0.139 0.366 0.523 1.517 -+--- --+-- +++++ +-++- --++- -++++ 597829. 0.494 0.223 0.124 0.620 1.871 +---- ----+ -+-++ ++-++ -+--- --+++ 891993. 0.848 -0.232 0.461 0.525 1.364 -+-+- ---+- +++++ -+++- --++- ----+ 265661. 1.026 -0.005 0.133 0.493 1.918 -+--- ----- +++++ ++-++ ----- -+--+ 1328305. 0.395 -0.613 0.396 0.663 0.508 ++-+- ++++- +---+ --++- -+-++ --+-+ 350069. 0.043 -0.936 0.703 1.140 0.044* +--+- -+-++ ----+ -+++- --+-- ----+ 1750345. 0.514 -0.516 0.147 0.616 0.702 +---- ----+ -+-++ ++-++ -++-- --+++ 363117. 0.482 -0.012 0.424 0.627 1.362 ++--- +---+ -+-++ +-++- -+--+ ++++- 1815585. 0.549 -0.545 0.170 0.605 0.714 -+-+- -++++ -++-- ---++ -+-+- -+--+ 689317. 0.580 -0.173 0.149 0.599 1.184 -+--+ -+++- --++- ----- +--++ -++-+ 1349433. 0.211 0.060 0.130 0.848 1.231 +---+ ++++- ---+- -+--- ++++- -++-- 455709. 0.564 -0.371 0.216 0.601 0.900 -+-+- -++++ -++-- -+-++ ---+- ++--+ 181393. 1.030 -0.684 -0.290 0.492 1.101 -+--+ -+-+- -++++ -++-+ -+--- +-+-+ 906965. 0.363 -0.639 0.428 0.686 0.460 +++-- +---- ++++- --++- ++--+ ++--+ 340521. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1702605. 0.577 -0.495 0.249 0.595 0.784 -+-+- -++++ --+-- ---++ ---++ -+--+ 124417. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 622085. 0.415 -0.729 0.583 0.668 0.464 --+-- +-+-+ ---+- -+++- +++++ ----+ 1013273. 0.593 -0.091 0.624 0.588 1.332 +---- +---+ -+++- +-++- ---++ ++++- 872061. 0.934 0.084 0.139 0.508 2.004 ++--- ----- +++++ ++-++ ----- -+--+ 166001. 0.542 -0.578 0.180 0.609 0.681 -+-+- -++++ -++-- ---++ -+-+- ++--+ 830005. 0.251 -0.729 0.165 0.808 0.300 +---+ -+++- ---+- ----- +++++ +++-+ 2052873. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1875757. 0.336 -0.093 0.435 0.696 1.071 -+-+- -+++- +-+-+ -+++- -+-+- ----+ 990177. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 756581. 0.375 -0.511 0.085 0.676 0.568 ++--- +---+ -+-++ +--++ -++-+ +-++- 1685753. 0.258 -0.763 0.165 0.801 0.293 +---+ -+++- ---+- ----- +++++ +++-+ 40157. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 200785. 0.654 -0.293 0.424 0.573 1.086 ----- +-+-- +-+++ ++++- -++++ -++++ 93977. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1013441. 0.541 -0.155 0.483 0.603 1.174 ----- +-+-- +-+-+ ++++- --+++ -++++ 469885. 0.416 -0.265 0.298 0.652 0.886 +++-- ++--- +++-- ++++- +---+ ++++- 1586817. 0.476 -0.016 0.276 0.628 1.348 +---- ----+ -+-++ ++-++ -+--- --+-+ 1132181. 0.823 -0.240 0.018 0.531 1.327 -+--- +-+-+ ---++ ++-++ +++++ -++++ 872901. 0.494 0.223 0.124 0.620 1.871 +---- ----+ -+-++ ++-++ -+--- --+++ 15369. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 727901. 0.541 -0.155 0.483 0.603 1.174 ----- +-+-- +-+-+ ++++- --+++ -++++ 1696517. 0.345 -0.287 0.402 0.696 0.784 -+-+- -+-+- +---+ -+++- -+-+- --+-+ 1217017. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1009445. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1904881. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 70301. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 60721. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1219837. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1035749. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 813081. 0.537 0.185 0.516 0.610 1.825 +---- +---+ -+-++ +-++- -+--+ ++++- 982577. 0.523 -0.194 0.147 0.614 1.094 +---- ----+ -+-++ ++-++ -++-- --+++ 1940833. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 333761. 1.209 0.073 0.275 0.468 2.256 -+++- -++++ -+--+ --++- --++- ++++- 478737. 0.630 -0.615 0.613 0.578 0.742 +---- +---+ -+++- +-++- +--++ -+++- 286329. 0.861 -0.263 0.461 0.523 1.334 -+-+- ---+- +++++ -+++- --++- ----+ 664841. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 410665. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1878017. 0.212 0.048 0.130 0.847 1.208 +---+ ++++- ---+- -+--- ++++- -++-- 971829. 0.345 -0.287 0.402 0.696 0.784 -+-+- -+-+- +---+ -+++- -+-+- --+-+ 2052569. 0.512 -0.282 0.404 0.620 0.959 ++++- +---- +-++- --++- ++--- -+--+ 644529. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1839241. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 807597. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1415041. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1668805. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1720081. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1330473. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1250977. 0.456 0.023 0.299 0.635 1.402 +---- ----+ -+-++ ++-++ -++-- --+-+ 1226617. 0.211 0.060 0.130 0.848 1.231 +---+ ++++- ---+- -+--- ++++- -++-- 1923045. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 92485. 0.494 0.223 0.124 0.620 1.871 +---- ----+ -+-++ ++-++ -+--- --+++ 145257. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1132077. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 807901. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1705801. 0.222 -0.718 0.165 0.820 0.276 +---+ -+++- ---+- ----- +++++ +++-+ 18497. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1172861. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 111345. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1182877. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 844345. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1706773. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1770733. 0.494 0.223 0.124 0.620 1.871 +---- ----+ -+-++ ++-++ -+--- --+++ 1667133. 0.493 0.005 0.276 0.620 1.406 +---- ----+ -+-++ ++-++ -+--- --+-+ 752857. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 760785. 0.557 -0.391 0.147 0.601 0.870 +---- ----+ -+-++ ++-++ -++-- --+++ 1974321. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1092493. 0.345 -0.287 0.402 0.696 0.784 -+-+- -+-+- +---+ -+++- -+-+- --+-+ 742953. 0.476 -0.016 0.276 0.628 1.348 +---- ----+ -+-++ ++-++ -+--- --+-+ 1349797. 0.494 0.223 0.124 0.620 1.871 +---- ----+ -+-++ ++-++ -+--- --+++ 1415309. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1252601. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1934321. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 761061. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1636105. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1503317. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 245145. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 457529. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1052501. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1643025. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 380665. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1868361. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1046009. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1354417. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 872941. 0.551 -0.557 0.421 0.601 0.705 ++-+- ++-+- +---+ --++- -+-++ --+-+ 1952105. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 745257. 0.212 0.048 0.130 0.847 1.208 +---+ ++++- ---+- -+--- ++++- -++-- 1233589. 0.211 0.060 0.130 0.848 1.231 +---+ ++++- ---+- -+--- ++++- -++-- 1338341. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1035741. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 492941. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 2001245. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 328605. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1068201. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 738873. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 392373. 0.211 -0.652 0.165 0.829 0.300 +---+ -+++- ---+- ----- +++++ +++-+ 497905. 0.524 -0.250 0.523 0.614 1.013 +---- ----+ -+-++ ++++- -++-- --+++ 1615365. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 422541. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 74721. 0.456 0.023 0.299 0.635 1.402 +---- ----+ -+-++ ++-++ -++-- --+-+ 746585. 0.209 -0.667 0.165 0.831 0.289 +---+ -+++- ---+- ----- +++++ +++-+ 1787709. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 341517. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1487077. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1047881. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1499113. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1417797. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 827117. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1572253. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1048437. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 411049. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1887617. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1161201. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 680165. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1303673. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1134545. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 994225. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1160761. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1503481. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1205885. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 800557. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1668925. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 166173. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 21601. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 510457. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 178513. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1958345. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 76117. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1336625. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 917713. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 242941. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 2057173. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 2086497. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1314753. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1584861. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 93949. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 760021. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 765197. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 6993. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 357605. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 71521. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1871777. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 6605. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 6713. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 881605. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 491881. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 453101. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1218569. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 363025. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 791989. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1920057. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1716365. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1566617. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 742181. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 2063493. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 795965. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 528713. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 343273. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1772173. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 5965. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1980181. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 264133. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 730113. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 2023385. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 827741. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 90077. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1320665. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ 1044669. 0.045 -0.941 0.703 1.148 0.045 +--+- -+-++ ----+ -+++- --+-- ----+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 128 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 1 0.280 - 0.300 5 0.300 - 0.320 2 0.320 - 0.340 2 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 2 0.460 - 0.480 4 0.480 - 0.500 1 0.500 - 0.520 2 0.520 - 0.540 2 0.540 - 0.560 0 0.560 - 0.580 2 0.580 - 0.600 0 0.600 - 9.999 105 256. Phase sets refined - best is code 350069. with CFOM = 0.0436 0.3 seconds CPU time Tangent expanded to 944 out of 944 E greater than 1.200 Highest memory used = 3936 / 10150 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 18 GRID -1.667 24 -2 1.667 1 2 E-Fourier for pcca in Pcca Maximum = 336.92, minimum = -67.71 highest memory used = 8860 / 20499 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height FE1 0.7500 0.5000 0.0499 0.5000 336.9 S2 0.4288 0.3190 0.0635 1.0000 204.3 S3 0.4486 0.8977 0.0954 1.0000 200.4 S4 0.5193 0.4454 0.1298 1.0000 199.2 S5 0.5403 0.0226 0.1516 1.0000 194.5 S6 0.3673 0.7473 0.0452 1.0000 171.8 S7 0.6248 0.0966 0.2113 1.0000 168.0 S8 0.5986 0.5990 0.1882 1.0000 164.4 S9 0.3418 0.2550 0.0132 1.0000 158.1 Peak list optimization RE = 0.200 for 21 surviving atoms and 944 E-values Highest memory used = 1675 / 8496 0.0 seconds CPU time E-Fourier for pcca in Pcca Maximum = 318.53, minimum = -70.16 highest memory used = 8932 / 20499 0.0 seconds CPU time Peak list optimization RE = 0.210 for 26 surviving atoms and 944 E-values Highest memory used = 1747 / 8496 0.0 seconds CPU time E-Fourier for pcca in Pcca Maximum = 330.00, minimum = -46.98 highest memory used = 8932 / 20499 0.0 seconds CPU time Molecule 1 scale 0.461 inches = 1.170 cm per Angstrom FE1 12 19 S7 17 20 15 11 28 32 30 33 S8 S6 S7 26 18 S5 S2 8 1 23 27 21 S8 26 S4 S3 29 16 S5 16 2 ** S3 S4 23 27 6 16 S2 29 S3 S6 S8 5 4 30 S7 32 S2 18 14 20 S9 S6 22 FE1 32 30 *0 25 12 31 FE1 S9 14 20 17 3 24 7 3 FE1 3 24 S9 31 20 14 17 30 32 Atom Peak x y z SOF Height Distances and Angles FE1 0. 0.7500 0.5000 0.0499 0.500 2.63 0 24 1.922 0 30 3.270 36.2 0 31 3.374 19.4 45.9 16 S9 3.547 74.4 43.4 88.6 17 S9 3.547 88.1 124.3 81.5 149.5 18 3 3.205 95.4 103.1 76.0 131.2 74.2 19 3 3.205 138.6 103.2 136.2 74.2 131.2 85.6 20 7 2.910 54.9 71.9 70.9 74.8 74.8 137.2 137.2 22 14 2.895 59.7 26.9 72.5 16.6 144.1 120.9 84.3 73.6 23 14 2.895 100.3 135.8 96.7 144.1 16.6 84.3 120.9 73.6 147.1 26 17 2.818 69.3 55.4 57.7 80.6 116.7 51.9 79.6 123.0 69.1 131.7 27 17 2.818 168.5 154.9 152.9 116.7 80.6 79.6 51.9 123.0 131.7 69.1 114.1 29 20 2.923 83.0 47.4 86.7 36.0 166.2 96.2 55.9 108.0 34.6 176.6 50.2 31 20 2.923 118.5 150.3 105.1 166.2 36.0 55.9 96.2 108.0 176.6 34.6 107.7 33 24 1.922 109.8 116.7 124.5 88.1 74.4 138.6 95.4 54.9 100.3 59.7 168.5 40 30 3.270 116.7 143.9 119.5 124.3 43.4 103.2 103.1 71.9 135.8 26.9 154.9 41 31 3.374 124.5 119.5 141.8 81.5 88.6 136.2 76.0 70.9 96.7 72.5 152.9 42 32 3.380 60.3 35.7 56.4 59.0 132.1 74.2 80.5 107.3 46.7 148.7 22.4 44 32 3.380 146.9 175.5 138.3 132.1 59.0 80.5 74.2 107.3 148.7 46.7 126.9 S2 0. 0.5712 -0.3190 -0.0635 1.000 1.88 0 S3 2.926 0 S4 3.231 90.0 0 S9 2.975 96.5 172.2 0 2 2.671 56.7 33.3 153.2 0 4 2.644 37.4 127.4 59.2 94.1 0 5 1.771 62.8 152.7 33.8 119.5 25.5 0 6 1.744 32.8 57.2 129.4 23.9 70.2 95.6 0 13 2.147 77.8 12.6 174.3 21.1 115.2 140.6 45.0 0 16 2.358 106.3 16.3 156.7 49.6 143.7 168.8 73.5 28.7 0 27 1.304 107.7 28.1 150.0 54.3 140.9 159.3 76.5 35.1 21.5 0 29 3.231 91.7 35.9 147.4 47.0 120.8 138.8 64.4 35.1 38.5 21.0 10 S6 3.510 157.4 109.7 63.1 142.6 122.0 96.7 164.5 122.3 93.6 94.7 110.7 36 29 2.589 125.4 48.5 128.8 75.3 149.3 150.4 96.5 56.4 37.3 21.3 33.7 S3 0. 0.5514 0.1023 -0.0954 1.000 3.02 0 S2 2.926 0 S5 3.224 89.9 0 S6 2.942 95.0 175.0 0 2 2.668 56.8 33.1 151.8 0 4 1.808 62.8 152.5 32.3 119.5 0 5 2.639 36.7 126.6 58.4 93.5 26.2 0 6 1.740 32.9 57.0 127.9 23.9 95.7 69.6 0 13 3.243 40.3 49.6 135.3 16.5 103.0 77.0 7.4 24 16 2.931 165.5 79.5 95.6 112.1 126.7 152.3 135.4 128.1 32 23 2.632 125.3 35.9 139.1 68.8 168.1 161.1 92.5 85.1 43.5 37 29 2.668 138.5 88.9 87.0 113.2 109.0 127.5 127.9 123.6 32.7 59.1 S4 0. 0.4807 -0.4454 -0.1298 1.000 2.18 0 S2 3.231 0 S5 2.925 89.8 0 S8 2.922 174.6 95.6 0 1 2.621 127.4 37.6 58.0 0 2 1.776 55.7 34.1 129.7 71.6 0 6 2.716 32.7 57.1 152.7 94.7 23.1 0 8 1.794 151.3 61.6 34.1 24.1 95.7 118.7 0 13 1.229 22.5 67.9 162.8 105.3 33.9 11.9 129.4 0 16 1.172 34.4 124.1 140.3 161.6 90.1 67.0 174.2 56.4 0 18 2.773 143.8 58.6 41.2 24.7 91.0 113.5 18.4 121.8 163.1 0 21 1.752 122.0 37.0 63.1 17.4 68.9 90.6 31.0 102.4 153.3 39.7 0 23 2.087 107.7 162.4 66.9 124.9 163.4 140.3 100.8 129.7 73.4 105.3 126.2 0 26 2.646 151.7 118.5 22.9 80.9 152.5 175.6 57.0 171.5 117.3 62.2 85.3 0 27 2.169 16.4 99.7 160.0 135.7 66.4 44.5 158.7 32.8 26.8 143.3 135.1 0 29 1.992 72.0 89.9 108.1 100.2 79.2 75.4 107.6 68.6 74.3 89.3 115.5 35 27 2.912 89.1 111.3 89.2 106.8 106.1 101.0 102.7 92.5 76.4 87.1 124.2 36 29 2.460 52.0 125.5 124.1 146.2 97.3 78.5 146.8 66.7 32.2 131.1 160.3 S5 0. 0.4597 -0.0226 -0.1516 1.000 3.28 0 S3 3.224 0 S4 2.925 90.1 0 S7 2.944 174.2 95.3 0 1 1.808 152.1 62.1 33.2 0 2 1.761 55.9 34.4 129.6 96.4 0 6 2.704 32.7 57.5 152.8 119.6 23.2 0 8 2.604 127.3 37.3 58.0 24.9 71.7 94.8 0 13 2.713 65.6 24.8 119.9 86.8 9.8 32.9 62.1 0 18 2.790 144.8 58.0 41.0 15.9 90.7 113.3 25.6 81.1 0 21 1.855 119.4 34.7 65.1 34.4 67.0 88.9 15.2 58.2 39.9 14 S8 3.456 110.0 159.7 64.7 97.8 165.2 142.5 122.7 173.0 101.9 127.8 32 23 1.891 54.7 144.3 120.1 153.1 110.0 87.0 177.0 119.5 151.4 167.6 55.5 34 26 2.354 104.9 164.0 69.9 102.9 159.4 137.1 127.8 167.3 106.1 133.6 5.9 S6 0. 0.6327 0.2527 -0.0452 1.000 2.87 0 S3 2.942 0 S9 3.523 85.4 0 4 1.713 34.4 51.3 0 5 2.734 55.3 30.1 21.1 0 9 2.819 115.9 30.6 81.8 60.7 0 10 1.882 125.9 51.3 97.7 78.0 30.4 0 22 2.711 110.4 32.6 79.6 59.3 20.5 18.9 0 24 2.932 164.6 83.3 134.3 113.2 53.4 39.0 55.5 0 30 1.211 159.9 112.9 160.5 142.2 82.6 74.0 89.7 35.0 0 31 2.817 133.0 49.4 100.2 79.1 20.8 16.3 23.3 34.1 66.9 4 S2 3.510 74.9 158.5 108.1 129.2 166.5 149.4 166.7 117.6 85.7 151.7 16 S9 3.425 125.6 148.0 157.6 171.5 117.9 104.7 122.7 67.4 35.2 101.2 50.8 22 14 2.534 138.9 134.4 166.5 162.2 104.3 93.2 110.3 54.9 21.6 88.1 64.1 28 18 2.944 87.3 96.3 87.9 92.3 96.9 123.3 117.0 104.2 82.5 107.1 74.8 42 32 2.593 126.0 88.6 113.2 104.8 71.1 88.1 90.4 64.1 50.0 72.3 96.2 S7 0. 0.3752 -0.0966 -0.2113 1.000 3.65 0 S5 2.944 0 S8 3.480 84.4 0 1 1.740 34.7 49.7 0 8 2.707 54.7 29.7 20.1 0 11 2.729 115.2 31.4 80.8 60.7 0 15 2.043 136.3 52.4 101.9 81.8 21.1 0 17 2.702 140.2 75.4 116.0 100.7 55.1 42.7 0 18 2.012 65.4 30.0 35.1 24.5 57.8 76.4 80.9 0 21 2.740 37.9 48.5 11.0 20.1 77.9 98.8 120.6 41.4 0 28 1.930 135.9 110.9 138.3 131.4 90.8 74.4 36.4 107.5 148.0 0 32 2.323 112.0 55.1 87.3 74.4 50.0 50.9 29.4 52.3 93.4 57.7 0 33 1.190 170.5 101.8 150.5 131.3 71.8 51.0 37.7 116.9 149.7 35.1 67.0 14 S8 3.449 64.9 149.1 99.5 119.5 176.6 158.4 127.2 124.0 101.7 91.2 133.4 21 12 3.294 177.7 96.8 146.3 126.5 66.1 45.0 38.7 114.8 143.7 41.9 67.3 34 26 3.073 46.0 130.1 80.5 100.6 161.2 177.3 137.2 106.3 83.4 104.5 130.7 S8 0. 0.4014 -0.5990 -0.1882 1.000 2.35 0 S4 2.922 0 S7 3.480 84.8 0 1 2.702 55.4 29.4 0 8 1.753 35.0 49.9 20.6 0 11 1.830 134.9 51.0 80.1 100.1 0 15 2.757 120.6 35.9 65.3 85.6 15.4 0 18 2.008 65.4 30.1 23.1 36.8 76.4 61.2 0 19 2.626 148.8 64.1 93.4 113.8 14.4 28.2 86.6 0 21 2.641 36.3 51.0 23.4 8.9 98.9 85.3 43.3 113.1 0 23 2.848 42.4 127.2 97.8 77.3 171.4 162.5 105.0 168.4 77.2 0 26 1.140 64.8 149.3 120.0 99.7 159.6 174.7 123.4 146.5 99.9 22.7 0 32 2.875 105.8 41.5 61.0 78.6 48.8 39.2 42.1 52.3 84.0 137.1 141.5 9 S5 3.456 75.5 160.2 130.9 110.3 147.6 163.0 135.6 135.4 109.4 33.2 12.3 12 S7 3.449 126.0 149.1 177.8 160.5 98.3 113.2 157.9 85.1 157.0 83.6 61.5 30 20 2.533 131.8 80.6 101.2 116.5 57.8 60.5 80.1 48.9 123.3 130.8 116.3 S9 0. 0.6582 -0.2550 -0.0132 1.000 1.52 0 S2 2.975 0 S6 3.523 83.0 0 4 2.792 54.5 28.6 0 5 1.797 33.2 49.8 21.2 0 9 1.805 135.6 52.6 81.1 102.4 0 10 2.770 109.7 32.1 58.3 78.3 30.8 0 14 1.132 97.3 177.8 151.8 130.5 127.1 146.5 0 20 2.086 107.4 126.0 127.4 122.8 98.9 128.5 56.0 0 22 1.918 121.4 49.7 74.5 93.0 30.6 17.8 128.7 127.0 0 25 3.008 120.1 85.6 101.5 110.9 64.4 57.2 92.4 126.2 40.8 0 31 2.727 133.3 51.7 80.0 100.8 11.2 23.9 127.5 108.5 19.6 54.3 1 FE1 3.547 144.2 132.8 161.3 177.3 80.2 104.5 46.9 55.5 89.8 71.0 81.9 10 S6 3.425 66.1 148.0 120.2 99.1 157.7 155.0 31.8 74.0 142.7 102.2 153.6 38 30 2.534 81.9 163.8 136.2 115.0 142.3 153.9 15.8 64.9 136.9 96.8 141.0 1 78. 0.4208 -0.2067 -0.1764 1.000 3.11 0 S4 2.621 0 S5 1.808 80.4 0 S7 1.740 167.5 112.1 0 S8 2.702 66.6 146.9 100.9 0 8 1.227 36.7 116.8 130.8 30.2 0 18 1.161 85.0 138.9 85.4 42.6 60.8 0 21 1.083 28.9 75.2 151.2 75.2 48.0 107.6 2 66. 0.4978 -0.1942 -0.1188 1.000 2.64 0 S2 2.671 0 S3 2.668 66.5 0 S4 1.776 90.9 156.9 0 S5 1.761 157.5 91.0 111.5 0 6 1.287 33.3 33.2 124.1 124.2 0 13 1.021 49.2 115.6 42.2 153.3 82.5 0 21 1.997 141.8 143.8 55.0 58.7 162.7 96.7 3 56. 0.7691 -0.1875 -0.2908 1.000 2.58 0 12 1.836 4 51. 0.6018 0.0465 -0.0524 1.000 2.55 0 S2 2.644 0 S3 1.808 79.8 0 S6 1.713 166.0 113.3 0 S9 2.792 66.3 145.6 100.1 0 5 1.293 36.1 115.6 130.3 30.2 5 49. 0.6103 -0.1415 -0.0437 1.000 2.06 0 S2 1.771 0 S3 2.639 80.5 0 S6 2.734 146.9 66.4 0 S9 1.797 113.0 166.0 100.0 0 4 1.293 118.5 38.1 28.6 128.5 6 47. 0.5343 -0.1443 -0.0954 1.000 2.53 0 S2 1.744 0 S3 1.740 114.2 0 S4 2.716 90.1 155.3 0 S5 2.704 155.4 90.3 65.3 0 2 1.287 122.8 122.9 32.8 32.6 0 13 1.535 81.6 164.2 9.5 73.9 41.3 0 27 1.919 41.3 151.6 52.4 115.1 83.4 43.0 8 40. 0.4310 -0.3832 -0.1725 1.000 2.67 0 S4 1.794 0 S5 2.604 81.1 0 S7 2.707 148.2 67.3 0 S8 1.753 111.0 167.4 100.4 0 1 1.227 119.1 38.3 29.1 129.3 0 18 1.210 133.8 85.8 43.6 83.2 56.9 0 21 0.949 72.1 30.9 81.9 154.5 58.0 113.6 9 37. 0.6909 -0.0401 0.0028 1.000 1.83 0 S6 2.819 0 S9 1.805 96.8 0 10 1.530 38.6 112.0 0 22 0.988 73.6 81.0 46.5 0 31 1.018 79.4 148.7 48.2 68.0 10 36. 0.6828 0.1231 -0.0676 1.000 2.53 0 S6 1.882 0 S9 2.770 96.6 0 9 1.530 111.0 37.2 0 22 1.112 127.8 31.9 40.2 0 24 1.886 102.1 135.0 97.8 120.6 0 30 1.937 36.9 122.6 114.4 151.8 65.2 0 31 1.140 136.0 75.9 41.7 59.8 62.1 112.2 11 35. 0.3559 -0.4889 -0.2402 1.000 2.97 0 S7 2.729 0 S8 1.830 97.5 0 15 1.105 41.8 138.5 0 19 0.966 119.9 137.6 78.7 12 30. 0.7206 -0.1697 -0.2290 1.000 2.49 0 3 1.836 0 25 1.051 117.9 13 28. 0.5082 -0.3343 -0.1034 1.000 2.22 0 S2 2.147 0 S3 3.243 61.9 0 S4 1.229 144.9 150.9 0 S5 2.713 126.7 64.8 87.3 0 2 1.021 109.7 47.9 103.9 17.0 0 6 1.535 53.5 8.4 158.6 73.2 56.3 0 16 1.135 86.0 147.0 59.3 146.4 161.7 138.8 0 27 1.316 34.8 92.2 116.9 152.0 137.9 84.3 60.3 0 29 1.922 105.0 115.4 74.8 97.9 105.6 115.8 78.0 76.8 14 27. 0.6669 -0.4182 -0.0056 1.000 1.10 0 S9 1.132 0 20 1.730 91.2 38 30 1.478 152.1 102.6 15 26. 0.3410 -0.3408 -0.2459 1.000 3.37 0 S7 2.043 0 S8 2.757 91.7 0 11 1.105 117.1 26.1 0 17 1.832 88.2 111.5 115.5 0 19 1.318 161.3 70.3 45.9 93.5 0 32 1.893 72.2 73.8 88.4 41.6 96.9 0 33 1.590 35.5 125.4 151.5 67.2 158.0 76.0 16 25. 0.5124 -0.5030 -0.1037 1.000 1.84 0 S2 2.358 0 S4 1.172 129.4 0 13 1.135 65.3 64.3 0 27 1.241 22.7 128.0 67.1 0 29 2.019 94.8 71.7 68.6 74.4 36 29 1.595 79.3 124.7 111.6 60.1 58.1 17 24. 0.3060 -0.2761 -0.1538 1.000 3.21 0 S7 2.702 0 15 1.832 49.1 0 28 1.623 44.9 88.0 0 32 1.325 59.3 71.6 89.2 0 33 1.905 22.5 50.3 37.9 81.6 18 24. 0.4001 -0.3196 -0.1381 1.000 2.75 0 S4 2.773 0 S5 2.790 63.4 0 S7 2.012 129.3 73.6 0 S8 2.008 73.4 128.3 119.9 0 1 1.161 70.3 25.2 59.5 114.3 0 8 1.210 27.8 68.5 111.8 60.1 62.3 0 21 1.812 38.2 41.0 91.3 87.3 34.7 28.7 0 32 1.931 158.4 135.4 72.1 93.7 131.3 152.4 161.5 19 23. 0.3278 -0.5268 -0.2512 1.000 3.03 0 S8 2.626 0 11 0.966 28.0 0 15 1.318 81.5 55.3 20 23. 0.6678 -0.3959 0.1111 1.000 0.62 0 S9 2.086 0 14 1.730 32.8 43 32 1.902 117.8 88.0 21 22. 0.4494 -0.2813 -0.1911 1.000 2.92 0 S4 1.752 0 S5 1.855 108.3 0 S7 2.740 148.9 77.1 0 S8 2.641 80.6 148.4 80.6 0 1 1.083 133.7 70.5 17.8 81.5 0 2 1.997 56.1 54.3 129.1 134.2 116.4 0 8 0.949 76.9 133.9 78.0 16.6 74.0 123.9 0 18 1.812 102.1 99.1 47.3 49.4 37.6 121.1 37.7 22 22. 0.6895 -0.0399 -0.0641 1.000 2.13 0 S6 2.711 0 S9 1.918 97.7 0 9 0.988 86.0 68.4 0 10 1.112 33.3 130.3 93.3 0 25 1.998 141.7 100.4 132.1 123.7 0 31 1.123 83.6 125.4 57.2 61.4 111.7 23 22. 0.4781 -0.7576 -0.1326 1.000 1.51 0 S4 2.087 0 S8 2.848 70.7 0 26 1.850 84.2 13.8 9 S5 1.891 162.0 91.4 78.0 24 22. 0.7210 0.3123 -0.0250 1.000 2.64 0 FE1 1.922 0 S6 2.932 129.3 0 10 1.886 163.0 38.9 0 31 1.688 138.3 69.2 36.7 25 22. 0.7213 -0.1880 -0.1583 1.000 2.13 0 S9 3.008 0 12 1.051 135.2 0 22 1.998 38.8 128.5 26 21. 0.4242 -0.7175 -0.1653 1.000 1.92 0 S4 2.646 0 S8 1.140 92.3 0 23 1.850 51.7 143.5 27 21. 0.5369 -0.4157 -0.0531 1.000 1.73 0 S2 1.304 0 S4 2.169 135.5 0 6 1.919 62.1 83.0 0 13 1.316 110.1 30.3 52.7 0 16 1.241 135.8 25.2 102.6 52.6 36 29 1.454 139.7 83.0 152.9 110.2 72.1 28 21. 0.3214 -0.0461 -0.1631 1.000 3.72 0 S7 1.930 0 17 1.623 98.6 0 33 1.177 35.6 84.1 29 21. 0.4793 -0.4127 0.0043 1.000 1.66 0 S2 3.231 0 S4 1.992 72.1 0 13 1.922 40.0 36.5 0 16 2.019 46.7 34.0 33.4 25 16 1.595 101.2 150.6 140.6 121.9 35 27 1.454 130.2 114.5 143.5 110.6 47.8 36 29 1.793 53.1 80.9 75.4 49.0 72.9 78.3 30 21. 0.6591 0.3659 -0.0188 1.000 2.92 0 FE1 3.270 0 S6 1.211 156.8 0 10 1.937 88.8 69.1 22 14 1.478 62.3 140.8 142.8 42 32 2.038 75.1 102.9 105.0 90.4 31 20. 0.7094 0.0662 -0.0248 1.000 2.13 0 FE1 3.374 0 S6 2.817 90.4 0 S9 2.727 153.8 78.9 0 9 1.018 134.6 79.7 20.1 0 10 1.140 101.3 27.7 80.1 90.1 0 22 1.123 159.9 73.0 35.0 54.7 58.8 0 24 1.688 22.3 76.7 154.8 144.5 81.2 138.1 32 20. 0.3418 -0.3236 -0.1180 1.000 2.83 0 S7 2.323 0 S8 2.875 83.3 0 15 1.893 56.9 67.0 0 17 1.325 91.4 127.6 66.7 0 18 1.931 55.5 44.2 82.0 144.1 30 20 1.902 138.7 60.0 89.5 96.4 100.6 39 30 2.038 133.2 106.1 168.5 114.6 99.6 79.0 33 20. 0.3396 -0.1069 -0.2262 1.000 3.81 0 S7 1.190 0 15 1.590 93.5 0 17 1.905 119.8 62.4 0 28 1.177 109.3 120.0 57.9 Atom Code x y z Height Symmetry transformation FE1 1 0.7500 -0.5000 0.0499 0.41 0.0000+X -1.0000+Y 0.0000+Z FE1 2 0.2500 -0.5000 -0.0499 2.42 1.0000-X 0.0000-Y 0.0000-Z FE1 3 0.7500 -0.5000 -0.4501 2.66 0.0000+X 0.0000-Y -0.5000+Z S2 4 0.5712 0.6810 -0.0635 4.10 0.0000+X 1.0000+Y 0.0000+Z S2 5 0.4288 -0.6810 0.0635 0.95 1.0000-X -1.0000-Y 0.0000-Z S3 6 0.5514 -0.8977 -0.0954 0.80 0.0000+X -1.0000+Y 0.0000+Z S3 7 0.4486 -0.1023 0.0954 2.03 1.0000-X 0.0000-Y 0.0000-Z S4 8 0.5193 -0.5546 0.1298 0.65 1.0000-X -1.0000-Y 0.0000-Z S5 9 0.4597 -1.0226 -0.1516 1.07 0.0000+X -1.0000+Y 0.0000+Z S6 10 0.6327 -0.7473 -0.0452 0.66 0.0000+X -1.0000+Y 0.0000+Z S6 11 0.3673 -0.2527 0.0452 2.18 1.0000-X 0.0000-Y 0.0000-Z S7 12 0.3752 -1.0966 -0.2113 1.44 0.0000+X -1.0000+Y 0.0000+Z S7 13 0.6248 -0.0966 -0.2887 3.22 1.0000-X 0.0000+Y -0.5000-Z S8 14 0.4014 0.4010 -0.1882 4.57 0.0000+X 1.0000+Y 0.0000+Z S8 15 0.5986 -0.4010 0.1882 0.48 1.0000-X -1.0000-Y 0.0000-Z S9 16 0.6582 0.7450 -0.0132 3.74 0.0000+X 1.0000+Y 0.0000+Z S9 17 0.8418 0.2550 -0.0132 2.08 1.5000-X 0.0000-Y 0.0000+Z 3 18 0.7691 0.1875 0.2092 1.16 0.0000+X 0.0000-Y 0.5000+Z 3 19 0.7309 0.8125 0.2092 2.66 1.5000-X 1.0000+Y 0.5000+Z 7 20 0.7500 0.5000 -0.1472 3.51 1.0000-X 1.0000-Y 0.0000-Z 12 21 0.2794 -0.1697 -0.2710 4.06 1.0000-X 0.0000+Y -0.5000-Z 14 22 0.6669 0.5818 -0.0056 3.32 0.0000+X 1.0000+Y 0.0000+Z 14 23 0.8331 0.4182 -0.0056 2.44 1.5000-X 0.0000-Y 0.0000+Z 16 24 0.5124 0.4970 -0.1037 4.06 0.0000+X 1.0000+Y 0.0000+Z 16 25 0.4876 -0.4970 0.1037 1.00 1.0000-X -1.0000-Y 0.0000-Z 17 26 0.6940 0.2761 0.1538 1.84 1.0000-X 0.0000-Y 0.0000-Z 17 27 0.8060 0.7239 0.1538 2.48 0.5000+X 1.0000+Y 0.0000-Z 18 28 0.5999 0.3196 0.1381 2.30 1.0000-X 0.0000-Y 0.0000-Z 20 29 0.6678 0.6041 0.1111 2.84 0.0000+X 1.0000+Y 0.0000+Z 20 30 0.3322 -0.6041 -0.1111 2.21 1.0000-X -1.0000-Y 0.0000-Z 20 31 0.8322 0.3959 0.1111 1.86 1.5000-X 0.0000-Y 0.0000+Z 23 32 0.4781 0.2424 -0.1326 3.73 0.0000+X 1.0000+Y 0.0000+Z 24 33 0.7790 0.6877 -0.0250 3.29 1.5000-X 1.0000-Y 0.0000+Z 26 34 0.4242 0.2825 -0.1653 4.13 0.0000+X 1.0000+Y 0.0000+Z 27 35 0.4631 -0.5843 0.0531 1.11 1.0000-X -1.0000-Y 0.0000-Z 29 36 0.5207 -0.5873 -0.0043 1.18 1.0000-X -1.0000-Y 0.0000-Z 29 37 0.5207 0.4127 -0.0043 3.39 1.0000-X 0.0000-Y 0.0000-Z 30 38 0.6591 -0.6341 -0.0188 0.71 0.0000+X -1.0000+Y 0.0000+Z 30 39 0.3409 -0.3659 0.0188 2.13 1.0000-X 0.0000-Y 0.0000-Z 30 40 0.8409 0.6341 -0.0188 2.95 1.5000-X 1.0000-Y 0.0000+Z 31 41 0.7906 0.9338 -0.0248 3.80 1.5000-X 1.0000-Y 0.0000+Z 32 42 0.6582 0.3236 0.1180 2.22 1.0000-X 0.0000-Y 0.0000-Z 32 43 0.6582 -0.6764 0.1180 0.00 1.0000-X -1.0000-Y 0.0000-Z 32 44 0.8418 0.6764 0.1180 2.42 0.5000+X 1.0000+Y 0.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 7 42. 0.2500 0.5000 0.1472 0.500 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + pcca finished at 09:33:17 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++