+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + s92 started at 16:08:55 on 29 Jul 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 00SOT036 in P2(1)/c CELL 0.71073 9.2288 20.3616 7.6375 90.000 91.003 90.000 ZERR 4.00 0.0018 0.0041 0.0015 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O F UNIT 64 68 8 12 V = 1434.97 At vol = 17.1 F(000) = 624.0 mu = 0.12 mm-1 Max single Patterson vector = 21.0 cell wt = 1193.18 rho = 1.381 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 0 1 0 -1 0 1 0 0 h k l F*F Sigma Why Rejected 3.00 0.00 -3.00 4.13 0.87 Observed but should be systematically absent 1.00 0.00 -1.00 1.52 0.33 Observed but should be systematically absent -1.00 0.00 1.00 1.41 0.32 Observed but should be systematically absent 2.00 0.00 -1.00 9.31 1.69 Observed but should be systematically absent -2.00 0.00 1.00 4.88 0.74 Observed but should be systematically absent 2.00 0.00 -1.00 3.27 0.53 Observed but should be systematically absent 6.00 0.00 -1.00 4.70 1.07 Observed but should be systematically absent 0.00 -3.00 0.00 1.72 0.22 Observed but should be systematically absent -1.00 0.00 -1.00 1.96 0.33 Observed but should be systematically absent 1.00 0.00 1.00 1.97 0.33 Observed but should be systematically absent -1.00 0.00 -1.00 1.77 0.44 Observed but should be systematically absent 1.00 0.00 1.00 1.87 0.44 Observed but should be systematically absent 2.00 0.00 3.00 2.71 0.54 Observed but should be systematically absent 2.00 0.00 3.00 3.56 0.89 Observed but should be systematically absent 14575 Reflections read, of which 255 rejected Maximum h, k, l and 2-Theta = 12. 28. 10. 60.86 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 5 1 0 14.42 0.52 2.94 -1 1 1 32.57 0.77 6.50 2 1 1 12.43 0.44 2.88 0 3 1 3073.74 71.22 619.32 -2 7 1 9.91 0.34 2.92 1 7 1 11.76 0.39 2.01 -1 13 1 7.20 0.40 2.18 3 2 2 27.01 0.56 9.68 -1 3 2 2.72 0.20 1.18 3 4 2 14.15 0.63 4.53 1 6 2 31.54 0.56 5.29 0 8 2 5.99 0.36 1.80 0 9 2 10.06 0.44 2.34 3 3 3 14.56 0.43 2.95 0 4 3 43.23 1.78 13.95 -4 5 3 16.21 1.25 8.44 -3 5 3 4.98 0.46 2.55 1 5 3 44.25 1.04 5.61 1 6 3 49.46 0.91 4.76 -2 7 3 10.12 0.43 3.58 -1 3 4 12.59 0.52 4.22 4 3 4 15.05 0.59 3.17 -1 4 5 85.36 1.05 9.28 -4 2 6 57.83 2.63 17.37 3779 Unique reflections, of which 2518 observed R(int) = 0.0721 R(sigma) = 0.0646 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) 8. 21. 60. 89. 116. 128. 114. 118. 179. 231. 328. 417. 461. N(measured) 8. 21. 60. 89. 120. 134. 117. 125. 192. 253. 380. 555. 867. N(theory) 13. 21. 60. 89. 120. 134. 117. 125. 192. 253. 380. 556. 881. 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 = 8101 / 18895 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 960 838 701 583 489 398 343 285 250 198 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.000 1.070 0.967 0.970 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 00SOT036 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 12 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 156 mtpr 40 mnqr 10 TREF np 256. nE 252 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -30 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 156 Reflections and 1165. unique TPR for phase annealing 252 Phases refined using 4238. unique TPR 372 Reflections and 8477. unique TPR for R(alpha) 0.0 seconds CPU time 3016 Unique negative quartets found, 1616 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 5247 / 28462 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 2 4 3.213 0.83 0 6 2 2.458 0.76 -8 4 2 2.720 0.67 -6 4 2 2.521 0.44 2 8 0 1.974 0.45 2 2 2 2.039 0.46 6 2 0 2.460 0.44 0 18 2 2.604 0.45 4 6 0 1.883 0.61 6 6 4 2.253 0.52 -2 10 2 2.036 0.47 6 14 2 2.613 0.58 2 4 2 1.848 0.53 6 10 0 2.089 0.46 -4 2 2 1.828 0.69 0 12 2 1.835 0.45 -2 6 2 1.557 0.46 -4 10 4 1.628 0.46 6 2 4 1.897 0.68 6 12 2 1.851 0.49 2 16 0 1.682 0.48 2 12 4 1.590 0.46 -6 6 4 1.721 0.61 -2 8 2 1.579 0.47 0 4 4 1.485 0.54 -6 2 4 1.626 0.46 -4 4 4 1.857 0.46 2 14 0 1.524 0.48 -4 10 2 1.417 0.48 6 14 0 1.547 0.46 -2 12 4 1.392 0.54 0 2 2 1.425 4 10 2 1.360 0.47 -4 4 6 1.483 0.47 4 0 6 2.000 0.25 2 10 4 1.379 0.66 Expected value of Sigma-1 = 0.326 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 1 3.564 random phase 4 5 3 3.193 random phase -3 3 3 3.031 random phase 3 2 3 2.820 random phase 4 2 4 3.213 0 sigma-1 = 0.834 0 6 2 2.458 random phase 1 5 2 2.313 random phase 2 1 2 2.347 random phase 3 1 2 2.126 random phase 0 4 1 2.124 random phase 1 8 2 2.073 random phase -2 1 1 2.233 random phase -3 6 2 1.695 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 281 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8580 / 71965 0.0 seconds CPU time STRUCTURE SOLUTION for 00SOT036 in P2(1)/c Phase annealing cycle: 1 Beta = 0.08538 Ralpha 0.210 0.616 0.300 1.236 0.508 0.526 0.117 0.953 0.544 0.268 0.571 0.910 0.528 0.477 0.490 0.815 0.443 0.190 0.815 0.948 Nqual -0.088 0.205 0.354 0.049 0.280 0.003-0.605 0.404 0.264-0.312 0.038-0.250 0.495 0.226 0.396-0.054 0.193 0.017-0.237 0.305 Mabs 0.765 0.580 0.703 0.468 0.616 0.617 0.868 0.507 0.604 0.721 0.592 0.513 0.606 0.628 0.620 0.534 0.635 0.782 0.534 0.510 Phase annealing cycle: 2 Beta = 0.09487 Ralpha 0.113 0.505 0.256 0.800 0.344 0.403 0.089 0.775 0.365 0.212 0.418 0.827 0.320 0.380 0.414 0.708 0.469 0.127 0.845 0.449 Nqual -0.268-0.365 0.153-0.259 0.077 0.079-0.746 0.164 0.053-0.414-0.504-0.192 0.281 0.239-0.464-0.470 0.052-0.228-0.375 0.059 Mabs 0.884 0.614 0.735 0.539 0.687 0.673 0.926 0.541 0.684 0.762 0.644 0.529 0.701 0.668 0.652 0.562 0.629 0.885 0.529 0.649 Phase annealing cycle: 3 Beta = 0.10541 Ralpha 0.110 0.472 0.250 0.741 0.298 0.274 0.082 0.817 0.334 0.203 0.421 0.924 0.304 0.365 0.159 0.326 0.449 0.110 0.790 0.339 Nqual -0.260-0.584 0.224-0.335-0.102 0.145-0.681 0.183 0.008-0.391-0.386-0.226-0.102 0.014-0.803-0.024 0.128-0.156-0.283 0.117 Mabs 0.895 0.632 0.738 0.550 0.717 0.740 0.949 0.533 0.696 0.770 0.654 0.511 0.717 0.678 0.823 0.706 0.637 0.899 0.540 0.693 Phase annealing cycle: 4 Beta = 0.11712 Ralpha 0.109 0.352 0.254 0.759 0.297 0.157 0.075 0.740 0.344 0.197 0.414 0.806 0.289 0.326 0.030 0.179 0.450 0.096 0.761 0.311 Nqual -0.223-0.531 0.174-0.334-0.074-0.187-0.688 0.027-0.233-0.470-0.510-0.304-0.076 0.170-0.961 0.193 0.180-0.073-0.372-0.163 Mabs 0.899 0.686 0.739 0.544 0.718 0.853 0.953 0.547 0.696 0.773 0.652 0.534 0.725 0.697 1.069 0.815 0.637 0.917 0.546 0.716 Phase annealing cycle: 5 Beta = 0.13013 Ralpha 0.088 0.093 0.259 0.750 0.287 0.130 0.078 0.687 0.350 0.190 0.408 0.787 0.285 0.254 0.032 0.138 0.418 0.091 0.562 0.224 Nqual -0.073-0.739 0.211-0.455-0.152-0.261-0.666 0.083-0.275-0.449-0.490-0.142-0.046 0.304-0.957 0.073 0.019-0.054-0.258-0.243 Mabs 0.923 0.897 0.735 0.546 0.725 0.887 0.952 0.559 0.692 0.785 0.658 0.540 0.725 0.742 1.129 0.854 0.652 0.922 0.602 0.765 Phase annealing cycle: 6 Beta = 0.14459 Ralpha 0.090 0.082 0.243 0.744 0.308 0.131 0.080 0.722 0.267 0.193 0.411 0.735 0.284 0.240 0.032 0.138 0.410 0.090 0.346 0.159 Nqual 0.021-0.728 0.210-0.356-0.213-0.273-0.673 0.106-0.602-0.507-0.532-0.319 0.002 0.185-0.957 0.080-0.059-0.024-0.466-0.379 Mabs 0.930 0.942 0.745 0.548 0.714 0.885 0.952 0.552 0.748 0.779 0.657 0.549 0.731 0.751 1.129 0.856 0.654 0.927 0.697 0.835 Phase annealing cycle: 7 Beta = 0.16066 Ralpha 0.090 0.084 0.236 0.694 0.290 0.134 0.076 0.707 0.042 0.194 0.413 0.639 0.264 0.251 0.032 0.139 0.409 0.090 0.211 0.152 Nqual 0.021-0.729 0.298-0.357-0.250-0.298-0.696 0.122-0.918-0.462-0.481-0.302-0.013 0.082-0.957 0.085-0.015 0.021-0.389-0.334 Mabs 0.930 0.939 0.751 0.559 0.724 0.882 0.953 0.556 1.026 0.778 0.657 0.573 0.738 0.748 1.129 0.857 0.653 0.930 0.779 0.849 Phase annealing cycle: 8 Beta = 0.17851 Ralpha 0.091 0.081 0.236 0.671 0.276 0.128 0.076 0.665 0.032 0.193 0.397 0.693 0.261 0.255 0.032 0.139 0.398 0.090 0.151 0.142 Nqual 0.012-0.718 0.298-0.303-0.108-0.332-0.696 0.064-0.957-0.452-0.431-0.340-0.041 0.086-0.957 0.103 0.002 0.021-0.302-0.437 Mabs 0.930 0.943 0.751 0.565 0.730 0.887 0.953 0.566 1.129 0.781 0.661 0.561 0.744 0.747 1.129 0.860 0.658 0.930 0.850 0.856 Phase annealing cycle: 9 Beta = 0.19835 Ralpha 0.088 0.076 0.236 0.685 0.295 0.136 0.076 0.691 0.032 0.192 0.387 0.672 0.274 0.255 0.032 0.152 0.385 0.091 0.151 0.149 Nqual 0.006-0.696 0.297-0.307-0.207-0.278-0.696 0.132-0.957-0.443-0.466-0.330-0.140 0.149-0.957 0.077 0.012 0.012-0.300-0.496 Mabs 0.929 0.953 0.751 0.561 0.720 0.880 0.953 0.560 1.129 0.781 0.663 0.565 0.737 0.749 1.129 0.854 0.665 0.930 0.865 0.852 Phase annealing cycle: 10 Beta = 0.22038 Ralpha 0.091 0.076 0.253 0.691 0.290 0.128 0.076 0.666 0.032 0.192 0.375 0.614 0.262 0.255 0.032 0.138 0.396 0.088 0.162 0.149 Nqual 0.012-0.696 0.129-0.308-0.222-0.305-0.696 0.118-0.957-0.520-0.488-0.245-0.042 0.132-0.957 0.080 0.014 0.006-0.365-0.517 Mabs 0.930 0.953 0.741 0.561 0.722 0.887 0.953 0.566 1.129 0.778 0.668 0.582 0.746 0.745 1.129 0.856 0.663 0.929 0.856 0.853 Phase refinement cycle: 1 Ralpha 0.749 0.609 1.598 2.942 1.679 0.851 0.609 3.281 0.218 1.193 2.091 2.811 1.546 1.419 0.218 0.962 2.145 0.745 0.927 0.859 Nqual 0.014-0.641 0.170-0.069-0.146-0.159-0.641 0.023-0.952-0.348-0.367-0.039-0.063 0.053-0.952 0.057-0.083 0.035-0.328-0.322 Mabs 0.542 0.572 0.429 0.346 0.421 0.525 0.572 0.335 0.704 0.473 0.391 0.352 0.433 0.447 0.704 0.505 0.388 0.543 0.512 0.523 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.238 -0.083 -0.424 0.757 0.990 ---+- +-+++ -++-- -+--+ ++-+- ----+ +-+++ + 810089. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1953293. 0.537 -0.064 0.288 0.602 1.322 ++-+- -++-- -+--+ ++++- -+--- -+-++ --++- + 1377857. 0.887 0.175 -0.230 0.518 2.153 +---- ++--- ++++- ---++ -+--- ++-++ ++-++ - 597829. 0.567 -0.227 -0.228 0.596 1.090 --+-- ++--+ ++-+- ++++- --+-+ +++-+ ----+ + 891993. 0.255 -0.123 -0.127 0.763 0.940 --+-- -++++ -+-++ -++-+ ++++- ---+- --+-+ + 265661. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1328305. 1.086 -0.244 0.216 0.485 1.584 ++++- +++-- ---+- -+++- +++-+ ++-+- ++-+- - 350069. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1750345. 0.334 -0.466 -0.015 0.690 0.569 ++--+ ----+ ----+ +++-- +-++- ++-++ ----+ - 363117. 0.771 -0.429 0.183 0.539 1.042 ++--+ +--++ --++- ++++- +-+++ ----+ --+++ + 1815585. 0.812 -0.055 0.039 0.534 1.613 +-+++ -+--+ ----- --++- +++-+ +-++- -++-+ + 689317. 0.520 -0.282 -0.119 0.613 0.966 -++++ -+-+- ---++ -++++ ----- ++++- ---++ - 1349433. 0.432 -0.167 0.516 0.643 1.045 ++--- --+-- -+-++ ++-+- -+++- +-+-- +-+-- + 455709. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 181393. 0.301 -0.074 0.165 0.717 1.069 +++-+ +-+-+ +++-- +-+-+ +-+-- ++--+ --++- - 906965. 0.741 -0.333 -0.262 0.547 1.122 +--++ --+-+ ----+ ++--- +-++- +-+++ -+-++ - 340521. 0.238 -0.083 -0.424 0.757 0.990 ---+- +-+++ -++-- -+--+ ++-+- ----+ +-+++ + 1702605. 0.244 -0.391 0.361 0.747 0.557 ++++- ---+- +--++ +-+-+ +---+ ---+- +-++- - 124417. 0.232 -0.508 -0.056 0.757 0.428 -++++ ++--- ---+- -++++ -++-+ +---- -+++- - 622085. 0.225 -0.397 0.361 0.761 0.531 ++++- ---+- +--++ +-+-+ +---+ ---+- +-++- - 1013273. 0.290 -0.882 0.225 0.722 0.295 ++--+ +--++ --+-- ++--- -+-++ --+-+ -++-- + 872061. 0.903 -0.249 -0.040 0.514 1.395 ++-+- -++-- -++-+ ++-+- ++-+- +++++ --+++ - 166001. 0.565 -0.300 0.308 0.596 0.987 +++-- ---+- +---+ +---- +-+++ +-+-+ +++-+ - 830005. 1.569 -0.315 0.201 0.427 1.972 +-++- +-+++ +-+-+ +-+-+ +-+++ ----+ --+-- - 2052873. 0.683 -0.436 0.461 0.559 0.947 +++++ ++-+- --+++ -++++ -+--+ ++++- +-++- + 1875757. 0.278 0.417 0.272 0.756 2.146 +++++ +++++ +++++ +++++ +++++ +++++ +++++ + 990177. 0.580 -0.066 0.025 0.588 1.363 +--+- +++-- --+-+ -+-+- ++--+ -++++ +--+- - 756581. 0.757 -0.247 0.140 0.543 1.251 +++++ +-+-+ +---- --+-+ +-+-- +---- -+++- - 1685753. 0.669 0.152 0.398 0.567 1.883 +++++ ----+ +-+++ +-+-+ +-++- ++--- ----- + 40157. 0.240 -0.759 0.335 0.753 0.276 ++--+ +--+- --+-- ++-+- -+-++ --+-+ -++-- + 200785. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 201889. 0.365 -0.298 -0.103 0.675 0.791 +--+- ++--- +-+-- --+++ -+--- -+--+ ----- - 1890781. 0.233 -0.234 0.526 0.765 0.746 ++++- ---+- ++-++ +-+++ +---+ -+--- ++++- - 76845. 0.225 -0.466 0.084 0.762 0.459 +--+- +-++- -++-- -+-+- +--++ -+--+ +--+- - 727901. 0.366 -0.584 -0.038 0.675 0.500 +--+- ++-+- +-+-- --+++ ++-+- -+--- ----- - 852921. 0.233 -0.234 0.526 0.765 0.746 ++++- ---+- ++-++ +-+++ +---+ -+--- ++++- - 303605. 0.992 -0.425 0.093 0.496 1.268 +-+-- +++-- --++- ++--- +++-- +-+-- +---- + 60721. 0.233 -0.234 0.526 0.765 0.746 ++++- ---+- ++-++ +-+++ +---+ -+--- ++++- - 1065297. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1642629. 0.327 0.233 0.464 0.703 1.726 +++-- --++- ----+ +-+-- ----+ ---+- +++-- - 1035749. 0.264 -0.486 -0.128 0.749 0.480 --+-- +++++ -+-++ -++-+ ++++- ---+- +-+-+ + 1013441. 0.262 -0.418 0.503 0.740 0.546 ++++- ---+- +--++ +-+++ +---+ ----- +-++- - 1696517. 0.244 -0.392 -0.079 0.745 0.556 -++++ ++--- ---+- -++++ -++++ +---- -+++- - 1009445. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 80681. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 384225. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1921689. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 410665. 0.521 0.162 -0.022 0.614 1.756 +-+++ +---+ -++-- --++- +-+-- ++--- -++++ - 1940833. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 2053325. 0.210 -0.518 0.001 0.777 0.397 +--+- +-++- --+-- -+++- +--++ -+--+ +--+- - 1742241. 0.246 -0.822 0.208 0.753 0.262 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 971829. 0.684 -0.541 -0.149 0.559 0.852 +---+ -+-++ ----- +++-- +++-- +++-+ --+-- - 1447645. 0.381 -0.720 0.333 0.664 0.434 ++--+ ----+ ----+ ++-+- +-+-- ++-++ --+-- - 289529. 0.441 -0.176 -0.146 0.650 1.040 -+++- -++-+ -+++- ++--+ ---++ --+-- +++-+ + 1482665. 0.306 0.273 0.272 0.733 1.801 +++++ +++++ +++++ +++++ +++++ +++++ +++++ + 1878017. 0.330 -0.719 0.352 0.696 0.384 +++-- +---- +-+-- ---++ +++-- +---+ +---+ + 478737. 0.524 -0.515 -0.299 0.611 0.713 ---+- ++-++ +-++- ---+- -+-+- ++--- ++-+- - 1187309. 0.264 -0.486 -0.128 0.749 0.480 --+-- +++++ -+-++ -++-+ ++++- ---+- +-+-+ + 1874237. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 807597. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 333761. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1315557. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 286329. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 726285. 0.796 -0.058 -0.001 0.534 1.591 +---+ -+-++ -+-+- +-++- +++-+ +++++ +-+-+ + 22269. 0.317 -0.636 0.319 0.701 0.416 +++-- +---- +-+-- +--++ +++-- +---+ +---+ + 258413. 0.283 -0.328 -0.211 0.728 0.670 -+-+- ++-+- +-++- --++- ++--- -+--- ---++ + 2060581. 0.633 -0.413 0.365 0.580 0.921 +++++ ++--+ -++++ ++-+- -++++ +-+-- -++-+ + 1466081. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1534273. 0.246 -0.822 0.208 0.753 0.262 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 1904137. 0.340 -0.732 0.342 0.691 0.387 +++-- +---- +-+-- ---++ +++-- +-+-+ ++--+ + 384609. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1058985. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 435857. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1180021. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 556725. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1621645. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1074865. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 111345. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 324329. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 568021. 0.519 -0.433 -0.378 0.614 0.785 ---+- +++-+ -++++ -+--+ +--++ +-++- +-+-+ + 904305. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 395677. 0.236 -0.809 0.208 0.759 0.256 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 1475005. 0.333 -0.474 -0.015 0.691 0.560 ++--+ ----+ ----+ +++-- +-++- ++-++ ----+ - 1978385. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1931341. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1056737. 0.507 -0.548 -0.072 0.616 0.669 +--+- +-+-- -++-- -++++ ++--- -++-+ ----- - 180861. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 465057. 0.246 -0.822 0.208 0.753 0.262 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 1268097. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1617613. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1330385. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 991073. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 49029. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 360469. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1947681. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 916805. 0.439 0.088 0.059 0.647 1.516 +-+++ +---+ -++-- +-++- +-+-- ++--- -++++ + 800217. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 395469. 0.246 -0.822 0.208 0.753 0.262 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 217881. 0.212 -0.618 0.001 0.778 0.322 +--+- +-++- --+-- -+++- +--++ -+--+ +--+- - 170401. 0.236 -0.809 0.208 0.759 0.256 ++--+ +--+- --+-- ++--- -+-++ --+-+ -++-- + 389721. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 65721. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 767113. 0.289 0.431 0.272 0.749 2.196 +++++ +++++ +++++ +++++ +++++ +++++ +++++ + 1337385. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 500389. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1498117. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1952105. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 743493. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 534001. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1505009. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1479597. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1803557. 0.469 -0.507 -0.348 0.627 0.665 ----+ -+++- +-++- ---+- --+-- -++-- +-+-+ - 594033. 0.212 -0.618 0.001 0.778 0.322 +--+- +-++- --+-- -+++- +--++ -+--+ +--+- - 1746025. 0.411 -0.563 -0.089 0.653 0.561 -++++ ++--- ---+- +++++ -++-+ +---- -+++- - 99581. 0.406 -0.574 -0.056 0.656 0.548 -++++ ++--- ---+- -++++ -++-+ +---- -+++- - 68865. 0.363 -0.551 -0.056 0.673 0.523 -++++ ++--- ---+- -++++ -++-+ +---- -+++- - 1143929. 0.363 -0.406 -0.089 0.674 0.659 +--+- ++--- +-+-- --+++ ++--- -+--- ----- - 1165513. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1887409. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 2038433. 0.164 -0.831 0.114 0.814 0.178 +---+ -++++ ++-+- --+-+ -++-+ +++-- +---- + 1615365. 0.317 -0.636 0.319 0.701 0.416 +++-- +---- +-+-- +--++ +++-- +---+ +---+ + 1204109. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 861549. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1428857. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1961865. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1635773. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1063857. 0.035 -0.984 0.313 1.056 0.035* +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 2055245. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1303673. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1308941. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 633633. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 2084665. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1336625. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 178949. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1779813. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 338589. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1435781. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1692945. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 506989. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1960677. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 52613. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 71521. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1766257. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 2031797. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1770377. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1096165. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1731257. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 945365. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1627069. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1467225. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + 1190185. 0.035 -0.984 0.313 1.056 0.035 +-+++ --+++ ++--+ ----+ -+--+ --+++ ---+- + CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 65 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 26 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 3 0.260 - 0.280 7 0.280 - 0.300 2 0.300 - 0.320 3 0.320 - 0.340 5 0.340 - 0.360 0 0.360 - 0.380 3 0.380 - 0.400 8 0.400 - 0.420 2 0.420 - 0.440 3 0.440 - 0.460 1 0.460 - 0.480 4 0.480 - 0.500 0 0.500 - 0.520 1 0.520 - 0.540 3 0.540 - 0.560 8 0.560 - 0.580 3 0.580 - 0.600 3 0.600 - 9.999 106 256. Phase sets refined - best is code 1063857. with CFOM = 0.0350 0.6 seconds CPU time Tangent expanded to 960 out of 960 E greater than 1.200 Highest memory used = 3966 / 5671 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 24 GRID -2.381 24 -2 2.381 1 2 E-Fourier for 00SOT036 in P2(1)/c Maximum = 222.47, minimum = -63.62 highest memory used = 8802 / 21512 0.0 seconds CPU time Peak list optimization RE = 0.197 for 21 surviving atoms and 960 E-values Highest memory used = 1617 / 8640 0.0 seconds CPU time E-Fourier for 00SOT036 in P2(1)/c Maximum = 230.10, minimum = -66.70 highest memory used = 8802 / 21512 0.0 seconds CPU time Peak list optimization RE = 0.195 for 21 surviving atoms and 960 E-values Highest memory used = 1617 / 8640 0.0 seconds CPU time E-Fourier for 00SOT036 in P2(1)/c Maximum = 241.38, minimum = -55.50 highest memory used = 8802 / 21512 0.0 seconds CPU time Molecule 1 scale 0.796 inches = 2.022 cm per Angstrom 19 21 17 25 14 16 26 10 30 22 5 23 8 15 4 20 18 3 7 2 29 6 27 9 11 9 24 27 29 12 1 28 13 26 22 Atom Peak x y z SOF Height Distances and Angles 1 241. 0.0663 0.4914 0.7246 1.000 3.11 0 9 1.369 0 13 1.417 116.1 0 28 1.028 143.0 100.6 2 240. -0.0596 0.3516 1.1545 1.000 1.29 0 18 1.303 3 232. -0.1587 0.2801 0.9908 1.000 0.17 0 18 1.328 4 231. -0.2716 0.4462 1.0393 1.000 2.98 0 7 1.389 5 227. -0.2786 0.3273 1.1925 1.000 1.19 0 18 1.312 6 191. -0.0974 0.4084 0.8273 1.000 2.04 0 7 1.528 0 9 1.326 119.6 0 11 1.541 119.7 120.6 0 24 1.984 114.9 118.5 28.4 7 182. -0.2264 0.3924 0.9427 1.000 2.01 0 4 1.389 0 6 1.528 112.5 0 8 1.585 107.2 110.5 0 18 1.564 108.4 108.4 109.8 8 180. -0.3606 0.3689 0.8266 1.000 1.71 0 7 1.585 0 10 1.478 113.5 0 15 1.541 109.7 111.4 9 178. -0.0503 0.4698 0.8169 1.000 2.96 0 1 1.369 0 6 1.326 126.5 0 27 1.963 89.2 92.4 0 29 1.851 101.5 119.6 125.7 4 27 1.902 101.2 129.1 69.3 56.4 10 171. -0.4867 0.3486 0.9303 1.000 1.60 0 8 1.478 0 14 1.396 124.5 0 16 1.401 118.4 117.0 0 30 2.039 90.2 145.2 28.2 11 168. -0.0265 0.3535 0.7195 1.000 1.01 0 6 1.541 0 12 1.550 107.0 0 24 0.966 102.1 107.8 12 165. 0.0563 0.3874 0.5695 1.000 1.36 0 11 1.550 0 13 1.508 110.3 13 155. 0.1493 0.4423 0.6412 1.000 2.18 0 1 1.417 0 12 1.508 112.2 0 26 2.013 134.2 113.4 0 28 1.899 32.2 133.6 109.1 14 147. -0.5771 0.3919 1.0189 1.000 2.45 0 10 1.396 0 21 1.375 120.9 15 144. -0.4020 0.4229 0.6934 1.000 2.54 0 8 1.541 0 20 1.305 124.4 0 22 1.078 112.2 58.5 0 23 1.395 109.9 125.6 99.3 16 144. -0.5257 0.2821 0.9303 1.000 0.59 0 10 1.401 0 17 1.382 121.6 0 25 1.864 89.7 69.4 0 30 1.042 112.3 126.0 116.1 17 137. -0.6430 0.2597 1.0231 1.000 0.42 0 16 1.382 0 19 1.399 119.8 0 25 1.890 67.4 86.8 18 131. -0.1803 0.3366 1.0730 1.000 1.15 0 2 1.303 0 3 1.328 107.1 0 5 1.312 107.3 108.3 0 7 1.564 110.8 111.8 111.3 19 126. -0.7313 0.3044 1.1105 1.000 1.29 0 17 1.399 0 21 1.360 118.6 20 126. -0.4089 0.4142 0.5241 1.000 2.30 0 15 1.305 0 22 1.181 51.1 21 108. -0.6957 0.3692 1.1070 1.000 2.28 0 14 1.375 0 19 1.360 122.0 22 50. -0.5033 0.4127 0.6265 1.000 2.45 0 15 1.078 0 20 1.181 70.4 0 23 1.895 46.6 100.0 3 26 1.271 146.0 131.6 99.8 23 42. -0.4408 0.4801 0.7815 1.000 3.55 0 15 1.395 0 22 1.895 34.1 24 41. 0.0445 0.3360 0.8015 1.000 0.71 0 6 1.984 0 11 0.966 49.4 25 36. -0.6988 0.3033 0.8142 1.000 1.05 0 16 1.864 0 17 1.890 43.2 26 36. 0.3630 0.4270 0.6123 1.000 1.67 0 13 2.013 2 22 1.271 168.0 27 36. 0.0764 0.4595 1.0241 1.000 2.77 0 9 1.963 1 9 1.902 110.7 5 29 1.775 171.0 60.3 28 36. 0.1166 0.5332 0.6804 1.000 3.69 0 1 1.028 0 13 1.899 47.2 29 35. -0.1817 0.5373 0.7794 1.000 4.16 0 9 1.851 4 27 1.775 63.2 30 35. -0.4534 0.2532 0.8609 1.000 0.00 0 10 2.039 0 16 1.042 39.5 Atom Code x y z Height Symmetry transformation 9 1 0.0503 0.5302 1.1831 4.03 0.0000-X 1.0000-Y 2.0000-Z 22 2 0.4967 0.4127 0.6265 1.29 1.0000+X 0.0000+Y 0.0000+Z 26 3 -0.6370 0.4270 0.6123 2.83 -1.0000+X 0.0000+Y 0.0000+Z 27 4 -0.0764 0.5405 0.9759 4.21 0.0000-X 1.0000-Y 2.0000-Z 29 5 0.1817 0.4627 1.2206 2.83 0.0000-X 1.0000-Y 2.0000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 16:08:56 Total CPU time: 1.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++