++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 18:28:02 on 18-Nov-2010 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL p21c in P2(1)/c CELL 0.71073 9.5782 10.3047 9.4258 90.000 109.285 90.000 ZERR 4.00 0.0003 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O I UNIT 32 32 4 4 4 V = 878.13 At vol = 20.0 F(000) = 496.0 mu = 3.59 mm-1 Max single Patterson vector = 218.0 cell wt = 1044.22 rho = 1.975 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 0.00 3.00 0.30 0.06 Observed but should be systematically absent 0.00 0.00 -9.00 0.12 0.02 Observed but should be systematically absent 0.00 3.00 0.00 0.78 0.07 Observed but should be systematically absent 0.00 3.00 0.00 0.48 0.11 Observed but should be systematically absent 0.00 -3.00 0.00 0.59 0.10 Observed but should be systematically absent 0.00 -3.00 0.00 0.79 0.09 Observed but should be systematically absent -1.00 0.00 5.00 0.05 0.01 Observed but should be systematically absent -1.00 0.00 3.00 0.09 0.01 Observed but should be systematically absent 1.00 0.00 3.00 0.49 0.10 Observed but should be systematically absent 1.00 0.00 3.00 0.36 0.08 Observed but should be systematically absent 1.00 0.00 3.00 0.39 0.08 Observed but should be systematically absent -1.00 0.00 -5.00 0.57 0.13 Observed but should be systematically absent -1.00 0.00 -9.00 0.37 0.08 Observed but should be systematically absent -2.00 0.00 3.00 0.21 0.05 Observed but should be systematically absent -2.00 0.00 3.00 0.27 0.05 Observed but should be systematically absent -2.00 0.00 3.00 0.55 0.11 Observed but should be systematically absent 2.00 0.00 -1.00 0.33 0.07 Observed but should be systematically absent -2.00 0.00 -7.00 0.84 0.21 Observed but should be systematically absent -3.00 0.00 1.00 0.38 0.08 Observed but should be systematically absent -3.00 0.00 -1.00 0.40 0.09 Observed but should be systematically absent -3.00 0.00 -1.00 0.31 0.04 Observed but should be systematically absent -4.00 0.00 -1.00 0.36 0.07 Observed but should be systematically absent -9.00 0.00 1.00 0.65 0.13 Observed but should be systematically absent 11187 Reflections read, of which 355 rejected Maximum h, k, l and 2-Theta = 12. 13. 12. 55.33 2010 Unique reflections, of which 1924 observed R(int) = 0.0240 R(sigma) = 0.0227 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) 2. 11. 37. 54. 69. 85. 61. 84. 113. 163. 218. 347. 483. N(measured) 2. 11. 37. 54. 69. 85. 61. 85. 114. 165. 220. 351. 532. N(theory) 5. 15. 38. 57. 70. 85. 61. 85. 114. 165. 220. 351. 533. 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 = 4499 / 10050 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 616 547 476 400 340 272 225 169 125 92 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.976 0.663 0.888 0.928 0.1 seconds elapsed time SUMMARY OF PARAMETERS FOR p21c 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 133 mtpr 40 mnqr 10 TREF np 256. nE 206 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -20 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 133 Reflections and 1961. unique TPR for phase annealing 206 Phases refined using 5379. unique TPR 275 Reflections and 8257. unique TPR for R(alpha) 0.1 seconds elapsed time 90 Unique negative quartets found, 90 used for phase refinement 0.0 seconds elapsed time Highest memory used to derive phase relations = 3649 / 13196 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -2 8 2 2.517 0.88 2 8 0 2.386 0.28 0 8 0 1.875 0.00 4 0 6 1.787 1.00 8 0 2 1.747 1.00 -4 6 2 1.921 0.44 2 0 6 1.665 1.00 -4 8 4 1.874 0.32 2 6 0 1.747 0.33 -4 8 2 1.614 0.39 -4 2 2 1.611 0.39 -2 6 2 1.609 0.34 2 6 6 2.039 0.89 6 2 4 1.953 0.94 -2 2 2 1.435 -8 0 6 1.422 0.00 6 0 4 1.382 0.00 4 2 6 1.955 0.48 0 8 2 1.493 -6 6 4 1.559 0.36 -6 8 2 1.838 0.75 -6 2 4 1.446 0.37 -4 6 4 1.536 0.35 0 0 8 1.303 0.00 4 0 4 1.367 0.00 0 6 0 1.371 1.00 4 6 4 1.547 0.41 6 0 2 1.330 1.00 Expected value of Sigma-1 = 0.980 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 8 2 2.517 0 sigma-1 = 0.885 1 1 2 1.830 random phase 2 3 1 1.922 random phase 0 8 0 1.875 180 sigma-1 = 0.000 4 0 6 1.787 0 sigma-1 = 1.000 8 0 2 1.747 0 sigma-1 = 1.000 2 4 1 1.944 random phase -3 2 2 1.663 random phase 2 0 6 1.665 0 sigma-1 = 0.999 1 3 1 1.853 random phase -7 4 3 1.880 random phase -3 8 4 1.904 random phase -1 4 3 1.625 random phase -6 7 2 2.133 random phase 3 1 0 1.499 random phase 2 6 6 2.039 0 sigma-1 = 0.887 6 2 4 1.953 0 sigma-1 = 0.936 -2 7 4 1.740 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 2 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 2713 / 62964 0.0 seconds elapsed time STRUCTURE SOLUTION for p21c in P2(1)/c Phase annealing cycle: 1 Beta = 0.02825 Ralpha 0.679 0.016 0.013 0.016 5.418 0.015 0.017 0.017 0.494 0.018 0.014 0.017 0.015 0.017 0.591 0.015 0.015 0.018 0.021 0.013 Nqual -0.322-0.212 0.198 0.302-0.459 0.204-0.281-0.024-0.336 0.100-0.406 0.261 0.300-0.287 0.913 0.303 0.366-0.031-0.030 0.375 Mabs 0.564 1.122 1.088 1.020 0.267 1.085 1.114 1.063 0.629 1.021 1.033 1.072 1.110 1.018 0.591 1.087 1.038 1.027 1.005 1.020 Phase annealing cycle: 2 Beta = 0.03139 Ralpha 0.355 0.026 0.026 0.026 2.868 0.026 0.026 0.026 0.406 0.026 0.026 0.026 0.026 0.026 0.046 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.457-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255 0.813-0.255-0.255-0.255-0.255-0.255 Mabs 0.686 1.192 1.192 1.192 0.343 1.192 1.192 1.192 0.674 1.192 1.192 1.192 1.192 1.192 0.976 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 3 Beta = 0.03488 Ralpha 0.314 0.026 0.026 0.026 1.773 0.026 0.026 0.026 0.406 0.026 0.026 0.026 0.026 0.026 0.023 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.979-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255 0.018-0.255-0.255-0.255-0.255-0.255 Mabs 0.722 1.192 1.192 1.192 0.408 1.192 1.192 1.192 0.679 1.192 1.192 1.192 1.192 1.192 1.176 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 4 Beta = 0.03875 Ralpha 0.309 0.026 0.026 0.026 1.530 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.501-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.726 1.192 1.192 1.192 0.434 1.192 1.192 1.192 0.682 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 5 Beta = 0.04306 Ralpha 0.306 0.026 0.026 0.026 0.517 0.026 0.026 0.026 0.406 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.234-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.724 1.192 1.192 1.192 0.618 1.192 1.192 1.192 0.679 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 6 Beta = 0.04784 Ralpha 0.307 0.026 0.026 0.026 0.473 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.084-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.721 1.192 1.192 1.192 0.641 1.192 1.192 1.192 0.681 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 7 Beta = 0.05316 Ralpha 0.301 0.026 0.026 0.026 0.444 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255-0.212-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.726 1.192 1.192 1.192 0.649 1.192 1.192 1.192 0.681 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 8 Beta = 0.05907 Ralpha 0.305 0.026 0.026 0.026 0.348 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255 0.430-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.727 1.192 1.192 1.192 0.695 1.192 1.192 1.192 0.681 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 9 Beta = 0.06563 Ralpha 0.308 0.026 0.026 0.026 0.319 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255 1.000-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.726 1.192 1.192 1.192 0.713 1.192 1.192 1.192 0.681 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase annealing cycle: 10 Beta = 0.07292 Ralpha 0.308 0.026 0.026 0.026 0.322 0.026 0.026 0.026 0.396 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 0.026 Nqual -1.000-0.255-0.255-0.255 1.000-0.255-0.255-0.255-1.000-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255-0.255 Mabs 0.723 1.192 1.192 1.192 0.715 1.192 1.192 1.192 0.682 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 1.192 Phase refinement cycle: 1 Ralpha 1.426 0.110 0.110 0.110 1.310 0.110 0.110 0.110 1.511 0.110 0.110 0.110 0.110 0.110 0.110 0.110 0.110 0.110 0.110 0.110 Nqual -0.424-0.873-0.873-0.873 0.328-0.873-0.873-0.873-0.866-0.873-0.873-0.873-0.873-0.873-0.873-0.873-0.873-0.873-0.873-0.873 Mabs 0.444 0.776 0.776 0.776 0.459 0.776 0.776 0.776 0.436 0.776 0.776 0.776 0.776 0.776 0.776 0.776 0.776 0.776 0.776 0.776 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.435 -0.630 0.766 0.658 0.537 ++--+ +++-- --+-+ -+++- ++--+ ++- 810089. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1953293. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1377857. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 597829. 0.312 -0.091 0.688 0.720 1.050 ---+- +--+- -+--- ++--+ +-+-- +-- 891993. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 265661. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1328305. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 350069. 0.430 -0.825 0.763 0.668 0.446 ++-++ +---- ---++ +---- +++++ ++- 1750345. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 363117. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1815585. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 689317. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1349433. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 455709. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 181393. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 906965. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 340521. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1702605. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 124417. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 622085. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1013273. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 872061. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 166001. 0.385 -0.652 0.809 0.683 0.474 ++-++ +---- ---++ ----- +++++ ++- 830005. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2052873. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1875757. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 990177. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 756581. 0.467 -0.832 0.763 0.645 0.481 ++-++ +---- ---++ +---- +++++ ++- 1685753. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 40157. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 200785. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1261365. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1131949. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1219837. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 170201. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1995085. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 872901. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 727901. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1904881. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 469885. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1135797. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1009445. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 303605. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 403405. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 984441. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 70301. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 351505. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1495753. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 539541. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1315557. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1387197. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1940961. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1968253. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1431645. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 289529. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 971829. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1001477. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1227053. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1612985. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1940833. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 177441. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1125493. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 333761. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 18497. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 772409. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1923045. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1914297. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1705801. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1904137. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1938781. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 92485. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1412773. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 513653. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 943293. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1804545. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 603709. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1330473. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1226617. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1335213. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1292929. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 991073. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1349797. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2073941. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 760785. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1667133. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1089381. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1253649. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2029093. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 190493. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1756857. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 360469. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 568021. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1415309. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1288373. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 865945. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 882437. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1948605. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1837765. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 328605. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 500389. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1068201. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1903325. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1954381. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1013449. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 993333. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 434657. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1539201. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1294969. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 984401. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 784785. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 743493. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1849477. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 853805. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1635773. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 422541. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 417449. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1353721. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1420717. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 149317. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1496489. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 861549. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2038433. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1335249. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1048437. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 368629. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 852829. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 538237. 0.034 -0.967 0.983 1.226 0.034* +--++ -+-++ +-+++ ---++ +-+-- +-+ 1340501. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 411049. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1887617. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1071101. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1161201. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1611701. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 136033. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 680165. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1303673. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1134545. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1478421. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1100649. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 253249. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1266245. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 39769. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 198845. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 776821. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1786953. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 633633. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1071013. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1160761. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1609501. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1756049. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1288597. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 241177. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1225949. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 394261. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1046341. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 416933. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1877237. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1106961. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1691073. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 584233. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 965157. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1870753. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 992701. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 66757. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1668925. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2022913. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1765229. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 775393. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 267325. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 178949. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1902925. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 830865. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 53465. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1897257. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1334633. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 455133. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 21601. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 391669. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 452665. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1523493. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 242941. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 268521. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 198173. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1702953. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 312357. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2091693. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 737345. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1830777. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1807841. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1589573. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 630785. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 990865. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1632849. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2057037. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 126157. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1517469. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 650597. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1253501. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 839125. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 739021. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 986665. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1549301. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1526053. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1597953. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 102937. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 6993. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1698309. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 33025. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1070329. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1321. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1766257. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 2061289. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1174333. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 284213. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1541629. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 831777. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1697245. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1920501. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 937237. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 343273. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1991045. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 742181. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1566617. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 464681. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 72605. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1346373. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 137741. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 463277. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1348545. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1337933. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 819109. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1843889. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 711265. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1193841. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1980141. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 447881. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1507685. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 707177. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1731257. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 343989. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1269029. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1980181. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 400469. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 311869. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1924701. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ 1467225. 0.034 -0.967 0.983 1.226 0.034 +--++ -+-++ +-+++ ---++ +-+-- +-+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 242 0.040 - 0.060 0 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 0 0.420 - 0.440 1 0.440 - 0.460 3 0.460 - 0.480 1 0.480 - 0.500 1 0.500 - 0.520 0 0.520 - 0.540 3 0.540 - 0.560 2 0.560 - 0.580 2 0.580 - 0.600 0 0.600 - 9.999 1 256. Phase sets refined - best is code 538237. with CFOM = 0.0344 0.3 seconds elapsed time Tangent expanded to 616 out of 616 E greater than 1.200 Highest memory used = 2595 / 3538 0.0 seconds elapsed time FMAP and GRID set by program FMAP 8 3 14 GRID -2.273 -2 -2 2.273 2 2 E-Fourier for p21c in P2(1)/c Maximum = 723.11, minimum = -130.21 highest memory used = 8727 / 7570 0.0 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height I1 0.9577 0.6833 0.1918 1.0000 723.1 Peak list optimization RE = 0.158 for 12 surviving atoms and 616 E-values Highest memory used = 1542 / 5544 0.0 seconds elapsed time E-Fourier for p21c in P2(1)/c Maximum = 723.77, minimum = -151.13 highest memory used = 8735 / 7570 0.0 seconds elapsed time Peak list optimization RE = 0.156 for 13 surviving atoms and 616 E-values Highest memory used = 1550 / 5544 0.0 seconds elapsed time E-Fourier for p21c in P2(1)/c Maximum = 724.30, minimum = -124.28 highest memory used = 8735 / 7570 0.0 seconds elapsed time Molecule 1 scale 0.594 inches = 1.508 cm per Angstrom I1 18 15 19 17 14 16 13 6 3 4 5 10 I1 20 8 9 11 1 7 12 2 17 12 19 17 18 I1 14 19 15 I1 16 2* 10 5 Atom Peak x y z SOF Height Distances and Angles I1 0. 0.9577 0.6833 0.1918 1.000 2.06 0 1 2.670 0 2 2.243 65.3 0 7 2.045 33.5 46.7 0 9 2.976 42.6 66.8 22.7 0 11 2.876 36.8 29.0 23.5 46.2 0 12 3.412 68.1 2.7 49.1 68.9 31.7 0 15 1.901 75.1 135.5 105.1 97.3 110.8 137.7 0 17 2.625 93.5 28.2 70.8 86.4 56.9 25.5 157.5 0 18 1.749 51.1 102.2 84.6 88.5 81.2 104.2 33.8 124.8 0 20 1.846 152.8 119.9 166.2 163.6 145.7 117.4 87.3 95.4 103.6 4 1 2.731 155.0 89.7 126.7 128.8 118.3 87.0 128.0 61.5 142.3 41.7 5 5 3.561 142.3 127.0 171.3 165.5 148.0 124.8 75.5 105.1 91.9 12.2 53.8 7 12 3.386 109.4 91.1 81.2 66.8 97.1 90.4 121.7 80.1 144.8 97.4 69.0 8 14 3.581 60.7 106.4 94.2 98.8 88.6 108.1 32.2 125.4 10.3 93.5 132.1 10 16 3.540 73.3 126.2 106.1 103.5 105.9 128.0 14.0 144.1 24.8 84.6 126.3 12 17 3.449 100.3 109.8 82.7 62.0 104.6 110.0 96.1 105.0 120.2 102.0 87.7 15 19 2.724 55.4 118.9 84.9 78.6 91.9 121.5 20.3 146.2 26.3 107.4 148.3 1 166. 1.0409 0.4483 0.3086 1.000 1.32 0 I1 2.670 0 7 1.486 49.5 0 11 1.763 77.9 45.8 16 20 1.827 151.8 104.1 89.2 2 149. 1.1252 0.6843 0.4236 1.000 2.70 0 I1 2.243 0 7 1.709 60.5 0 11 1.419 101.1 47.6 0 12 1.176 172.0 126.4 86.9 0 17 1.243 93.2 136.4 162.1 78.9 3 104. 1.5160 0.1839 0.3557 1.000 1.85 0 6 1.152 4 92. 1.4770 0.3077 0.5404 1.000 2.29 0 5 1.453 0 6 1.402 122.3 5 67. 1.3575 0.3883 0.4470 1.000 2.21 0 4 1.453 0 8 1.462 110.9 0 10 1.360 126.8 122.0 16 20 1.798 118.5 80.9 77.3 6 66. 1.5384 0.2065 0.4810 1.000 2.05 0 3 1.152 0 4 1.402 126.8 0 13 1.595 121.2 111.8 7 65. 1.1306 0.5641 0.3006 1.000 2.16 0 I1 2.045 0 1 1.486 97.0 0 2 1.709 72.8 113.6 0 9 1.345 121.4 93.9 148.2 0 11 1.291 117.3 78.5 54.3 121.3 8 63. 1.2829 0.4558 0.5381 1.000 2.25 0 5 1.462 0 11 1.551 112.4 9 57. 1.2079 0.5012 0.2259 1.000 2.15 0 I1 2.976 0 7 1.345 35.9 0 10 1.429 158.4 122.6 10 51. 1.3238 0.4118 0.2975 1.000 2.17 0 5 1.360 0 9 1.429 119.0 16 20 2.002 61.2 87.0 11 49. 1.1619 0.5507 0.4439 1.000 2.23 0 I1 2.876 0 1 1.763 65.2 0 2 1.419 50.0 114.1 0 7 1.291 39.2 55.7 78.1 0 8 1.551 161.4 103.0 142.6 122.5 0 12 1.792 90.9 153.3 40.9 113.0 103.0 12 44. 1.2108 0.7006 0.5445 1.000 3.09 0 I1 3.412 0 2 1.176 5.2 0 11 1.792 57.4 52.2 0 17 1.538 47.3 52.5 104.0 13 42. 1.6605 0.1284 0.6094 1.000 2.15 0 6 1.595 0 14 1.143 145.5 0 16 1.201 102.6 63.4 0 19 1.781 125.0 77.5 60.5 14 40. 1.6810 0.0483 0.6979 1.000 1.87 0 13 1.143 0 16 1.232 60.6 0 19 1.897 66.4 56.1 13 18 1.886 109.4 81.1 43.1 15 37. 0.8031 0.5702 0.0815 1.000 0.98 0 I1 1.901 0 18 1.070 65.3 10 16 1.756 150.9 91.9 15 19 1.149 124.7 77.5 62.0 16 37. 1.6418 0.0187 0.5638 1.000 1.58 0 13 1.201 0 14 1.232 56.0 0 19 1.584 78.2 83.7 9 15 1.756 115.7 94.1 39.8 17 36. 1.1348 0.8047 0.4275 1.000 3.27 0 I1 2.625 0 2 1.243 58.6 0 12 1.538 107.2 48.6 14 19 1.686 121.5 163.7 128.2 18 35. 0.8477 0.5496 0.1992 1.000 1.07 0 I1 1.749 0 15 1.070 80.9 8 14 1.886 160.2 93.0 15 19 1.390 119.9 53.8 68.9 19 33. 1.8108 0.0411 0.5836 1.000 2.30 0 13 1.781 0 14 1.897 36.1 0 16 1.584 41.3 40.2 9 15 1.149 117.1 89.9 78.2 11 17 1.686 79.2 105.8 117.0 163.5 13 18 1.390 103.9 68.0 88.8 48.7 132.8 20 33. 0.8234 0.8176 0.1312 1.000 2.17 0 I1 1.846 4 1 1.827 96.1 5 5 1.798 155.4 108.6 6 10 2.002 139.1 92.6 41.5 Atom Code x y z Height Symmetry transformation I1 1 1.0423 0.1833 0.3082 0.13 2.0000-X -0.5000+Y 0.5000-Z I1 2 0.9577 0.8167 0.6918 2.72 0.0000+X 1.5000-Y 0.5000+Z I1 3 1.9577 -0.1833 0.6918 1.83 1.0000+X 0.5000-Y 0.5000+Z 1 4 0.9591 0.9483 0.1914 3.26 2.0000-X 0.5000+Y 0.5000-Z 5 5 0.6425 0.8883 0.0530 1.83 2.0000-X 0.5000+Y 0.5000-Z 10 6 0.6762 0.9118 0.2025 2.08 2.0000-X 0.5000+Y 0.5000-Z 12 7 1.2108 0.7994 0.0445 3.48 0.0000+X 1.5000-Y -0.5000+Z 14 8 0.6810 0.4517 0.1979 0.02 -1.0000+X 0.5000-Y -0.5000+Z 15 9 1.8031 -0.0702 0.5815 1.77 1.0000+X 0.5000-Y 0.5000+Z 16 10 0.6418 0.4813 0.0638 0.00 -1.0000+X 0.5000-Y -0.5000+Z 17 11 1.8652 0.1953 0.5725 3.18 3.0000-X 1.0000-Y 1.0000-Z 17 12 1.1348 0.6953 -0.0725 2.72 0.0000+X 1.5000-Y -0.5000+Z 18 13 1.8477 -0.0496 0.6992 2.04 1.0000+X 0.5000-Y 0.5000+Z 19 14 1.1892 0.9589 0.4164 4.16 3.0000-X 1.0000-Y 1.0000-Z 19 15 0.8108 0.4589 0.0836 0.51 -1.0000+X 0.5000-Y -0.5000+Z 20 16 1.1766 0.3176 0.3688 1.23 2.0000-X -0.5000+Y 0.5000-Z 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 18:28:02 Total elapsed time: 0.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++