+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04sjc0831 started at 17:14:39 on 06 Oct 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04sjc0831 in Pbca CELL 0.71073 16.4963 8.3249 20.0608 90.000 90.000 90.000 ZERR 8.00 0.0018 0.0030 0.0063 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O UNIT 112 160 40 V = 2754.95 At vol = 18.1 F(000) = 1152.0 mu = 0.10 mm-1 Max single Patterson vector = 9.5 cell wt = 2146.40 rho = 1.294 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 1 0 1 0 1 0 0 0 0 -1 h k l F*F Sigma Why Rejected 13.00 0.00 0.00 19.91 4.41 Observed but should be systematically absent 0.00 0.00 -3.00 6.06 1.40 Observed but should be systematically absent 0.00 -3.00 7.00 72.90 16.39 Observed but should be systematically absent 0.00 -3.00 -7.00 72.13 10.91 Observed but should be systematically absent 0.00 3.00 -7.00 50.03 9.08 Observed but should be systematically absent 0.00 -3.00 -14.00 47.03 8.39 Observed but should be systematically absent 0.00 -3.00 -14.00 36.21 6.58 Observed but should be systematically absent 0.00 -3.00 14.00 33.77 7.32 Observed but should be systematically absent 21771 Reflections read, of which 1631 rejected Maximum h, k, l and 2-Theta = 21. 10. 26. 55.09 3166 Unique reflections, of which 2308 observed R(int) = 0.0822 R(sigma) = 0.0644 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 7. 23. 59. 83. 110. 132. 93. 132. 173. 231. 328. 420. 418. N(measured) 7. 24. 59. 85. 111. 136. 95. 137. 175. 253. 356. 538. 841. N(theory) 10. 24. 59. 85. 111. 136. 95. 137. 175. 253. 356. 538. 841. 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 = 6679 / 15830 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 772 659 556 464 399 337 265 228 187 148 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.120 1.005 0.914 0.937 0.1 seconds CPU time SUMMARY OF PARAMETERS FOR 04sjc0831 in Pbca ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 120 mtpr 40 mnqr 10 TREF np 256. nE 181 kapscal 0.900 ntan 2 wn -0.769 FMAP code 8 PLAN npeaks -29 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 120 Reflections and 782. unique TPR for phase annealing 181 Phases refined using 2436. unique TPR 264 Reflections and 4886. unique TPR for R(alpha) 0.0 seconds CPU time 576 Unique negative quartets found, 576 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 4707 / 12532 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 10 3.510 0.87 8 0 0 2.117 0.00 0 2 14 2.122 0.32 12 4 6 2.737 0.46 4 0 2 1.880 0.09 2 2 2 2.059 0.47 10 0 10 1.925 0.51 14 2 6 2.771 0.45 2 2 4 1.976 0.47 10 2 4 2.246 0.46 8 4 12 2.494 0.46 2 2 0 1.767 0.62 10 4 2 2.166 0.48 10 6 2 2.400 0.75 6 6 0 1.845 0.70 8 6 0 1.986 0.39 6 4 2 1.935 0.58 2 2 18 2.201 0.46 6 4 0 1.783 0.47 0 2 0 1.638 1.00 2 0 12 1.571 0.47 2 8 4 2.028 0.47 10 4 4 1.594 0.48 10 4 12 2.152 0.47 10 6 0 1.722 0.82 0 4 4 1.392 0.30 14 0 10 1.674 0.60 Expected value of Sigma-1 = 0.829 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 3.766 random phase 2 0 10 3.510 0 sigma-1 = 0.873 6 5 1 3.542 random phase 8 0 0 2.117 180 sigma-1 = 0.000 1 3 14 2.701 random phase 1 2 3 2.212 random phase 1 0 10 2.508 random phase 4 0 2 1.880 180 sigma-1 = 0.093 2 1 3 2.172 random phase 2 2 4 1.976 random phase 1 1 11 2.064 random phase 6 1 7 2.375 random phase 1 1 5 1.751 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 104 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 4988 / 51379 0.0 seconds CPU time STRUCTURE SOLUTION for 04sjc0831 in Pbca Phase annealing cycle: 1 Beta = 0.11740 Ralpha 1.780 0.677 0.584 0.040 0.379 0.680 0.039 0.534 0.529 0.546 0.578 0.317 0.345 0.466 0.259 0.041 0.897 0.396 0.744 0.291 Nqual -0.111 0.177-0.528-0.703-0.410-0.182-0.624 0.081 0.298 0.395-0.005-0.169 0.082 0.273-0.628-0.687 0.229-0.588-0.646 0.095 Mabs 0.409 0.564 0.588 1.095 0.671 0.569 1.117 0.605 0.607 0.606 0.591 0.712 0.690 0.636 0.753 1.124 0.517 0.672 0.548 0.720 Phase annealing cycle: 2 Beta = 0.13044 Ralpha 1.262 0.563 0.498 0.046 0.374 0.598 0.046 0.354 0.490 0.283 0.492 0.234 0.323 0.378 0.216 0.046 0.729 0.102 0.586 0.262 Nqual -0.264 0.163-0.410-0.786-0.438-0.155-0.786-0.458 0.407 0.016-0.338-0.127-0.257-0.097-0.668-0.786 0.003-0.634-0.661-0.129 Mabs 0.462 0.597 0.613 1.178 0.679 0.594 1.178 0.686 0.620 0.731 0.624 0.781 0.709 0.690 0.788 1.178 0.554 0.947 0.590 0.754 Phase annealing cycle: 3 Beta = 0.14494 Ralpha 0.850 0.565 0.513 0.046 0.334 0.548 0.046 0.344 0.516 0.249 0.437 0.225 0.290 0.292 0.203 0.046 0.663 0.043 0.628 0.237 Nqual -0.212 0.133-0.572-0.786-0.521 0.027-0.786-0.363-0.028-0.070-0.339-0.231 0.269-0.102-0.721-0.786-0.036-0.765-0.804-0.070 Mabs 0.525 0.594 0.610 1.178 0.692 0.608 1.178 0.699 0.615 0.762 0.637 0.794 0.729 0.735 0.810 1.178 0.572 1.149 0.578 0.774 Phase annealing cycle: 4 Beta = 0.16104 Ralpha 0.782 0.415 0.461 0.046 0.323 0.473 0.046 0.350 0.485 0.220 0.399 0.140 0.307 0.258 0.210 0.046 0.571 0.046 0.603 0.220 Nqual -0.020-0.111-0.671-0.786-0.570-0.437-0.786-0.422-0.301-0.112-0.096-0.538 0.536-0.366-0.261-0.786-0.264-0.786-0.799-0.034 Mabs 0.541 0.640 0.626 1.178 0.705 0.634 1.178 0.694 0.631 0.781 0.652 0.902 0.723 0.759 0.799 1.178 0.604 1.178 0.583 0.784 Phase annealing cycle: 5 Beta = 0.17893 Ralpha 0.589 0.411 0.480 0.046 0.326 0.412 0.046 0.343 0.250 0.224 0.403 0.044 0.283 0.238 0.176 0.046 0.560 0.046 0.581 0.214 Nqual -0.020-0.120-0.340-0.786-0.390-0.512-0.786-0.422-0.570-0.205-0.267-0.783 0.478-0.596-0.277-0.786-0.252-0.786-0.792-0.067 Mabs 0.589 0.642 0.621 1.178 0.710 0.657 1.178 0.692 0.756 0.780 0.653 1.141 0.742 0.777 0.820 1.178 0.602 1.178 0.592 0.782 Phase annealing cycle: 6 Beta = 0.19882 Ralpha 0.407 0.402 0.389 0.046 0.336 0.390 0.046 0.343 0.231 0.223 0.379 0.046 0.283 0.227 0.182 0.046 0.494 0.046 0.538 0.206 Nqual 0.062-0.140-0.456-0.786-0.414-0.020-0.786-0.354-0.589 0.030-0.228-0.786 0.435-0.591-0.240-0.786-0.125-0.786-0.768-0.038 Mabs 0.651 0.647 0.661 1.178 0.703 0.664 1.178 0.692 0.774 0.786 0.670 1.178 0.741 0.770 0.811 1.178 0.623 1.178 0.606 0.787 Phase annealing cycle: 7 Beta = 0.22091 Ralpha 0.386 0.379 0.353 0.046 0.311 0.349 0.046 0.326 0.227 0.210 0.386 0.046 0.277 0.245 0.188 0.046 0.475 0.046 0.534 0.218 Nqual 0.000-0.015-0.467-0.786-0.407-0.155-0.786-0.369-0.619 0.119-0.258-0.786 0.352-0.475-0.242-0.786-0.139-0.786-0.704-0.042 Mabs 0.661 0.657 0.688 1.178 0.714 0.687 1.178 0.698 0.779 0.789 0.664 1.178 0.735 0.769 0.820 1.178 0.629 1.178 0.607 0.784 Phase annealing cycle: 8 Beta = 0.24545 Ralpha 0.395 0.382 0.304 0.046 0.341 0.342 0.046 0.314 0.233 0.217 0.369 0.046 0.255 0.234 0.191 0.046 0.434 0.046 0.476 0.224 Nqual -0.024-0.024-0.382-0.786-0.435-0.126-0.786-0.379-0.633 0.092-0.300-0.786 0.305-0.609-0.500-0.786 0.191-0.786-0.696-0.260 Mabs 0.660 0.657 0.707 1.178 0.699 0.687 1.178 0.705 0.776 0.786 0.670 1.178 0.747 0.786 0.822 1.178 0.652 1.178 0.629 0.779 Phase annealing cycle: 9 Beta = 0.27272 Ralpha 0.411 0.375 0.274 0.046 0.316 0.341 0.046 0.314 0.242 0.220 0.379 0.046 0.255 0.240 0.202 0.046 0.343 0.046 0.275 0.255 Nqual -0.097 0.079-0.428-0.786-0.486-0.077-0.786-0.379-0.670-0.168-0.279-0.786 0.117-0.624-0.623-0.786 0.281-0.786-0.655-0.258 Mabs 0.656 0.658 0.725 1.178 0.711 0.689 1.178 0.705 0.770 0.780 0.666 1.178 0.748 0.777 0.822 1.178 0.688 1.178 0.742 0.763 Phase annealing cycle: 10 Beta = 0.30303 Ralpha 0.404 0.379 0.292 0.046 0.318 0.328 0.046 0.314 0.229 0.228 0.352 0.046 0.255 0.225 0.202 0.046 0.319 0.046 0.119 0.215 Nqual -0.124-0.015-0.530-0.786-0.401-0.095-0.786-0.379-0.634-0.097-0.274-0.786 0.117-0.585-0.623-0.786 0.234-0.786-0.654-0.183 Mabs 0.658 0.657 0.715 1.178 0.713 0.691 1.178 0.705 0.780 0.779 0.682 1.178 0.748 0.775 0.822 1.178 0.698 1.178 0.910 0.783 Phase refinement cycle: 1 Ralpha 2.175 2.387 1.695 0.180 1.585 2.247 0.180 1.672 1.173 1.193 2.242 0.180 1.368 1.434 1.089 0.180 2.062 0.180 0.203 1.190 Nqual -0.201 0.135-0.368-0.696-0.290 0.034-0.696-0.395-0.434-0.006-0.203-0.696 0.275-0.392-0.485-0.696 0.221-0.696-0.664 0.002 Mabs 0.384 0.376 0.421 0.733 0.431 0.380 0.733 0.424 0.477 0.474 0.380 0.733 0.451 0.442 0.485 0.733 0.393 0.733 0.720 0.474 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.659 -0.471 0.289 0.567 0.748 +-++- --++- +-+-+ +++-- ----+ -+ 810089. 0.787 0.099 0.858 0.536 1.540 +-+-- ---++ +++-+ -++-+ ---++ -+ 1953293. 0.578 -0.271 0.802 0.589 0.827 +-+-- +-++- +-+-+ ++--+ -+-++ -+ 1377857. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 597829. 0.422 -0.232 0.124 0.659 0.710 +-++- --++- -+--- +-++- -++-- ++ 891993. 1.016 -0.103 -0.044 0.493 1.460 ++++- +++++ +-++- ++--+ ++-++ -- 265661. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1328305. 0.502 -0.532 0.735 0.623 0.558 +-++- --++- -+--+ --+++ --++- -- 350069. 0.259 -0.334 0.177 0.747 0.449 +-++- --++- -+--+ +-++- --+-- ++ 1750345. 0.349 0.072 0.121 0.691 1.057 +-++- --++- +++-- --+-- -++-- +- 363117. 0.956 -0.013 0.308 0.503 1.528 +--+- +++-- --+-+ ++++- ---++ -- 1815585. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 689317. 0.482 0.319 0.713 0.633 1.665 +--+- +-+-+ +-+-- +++-+ -++-+ +- 1349433. 0.459 -0.298 0.639 0.646 0.681 --+-- -+-++ ++--+ +-+++ +-+++ +- 455709. 0.382 -0.400 0.763 0.682 0.519 +-+-- -+-++ ++--+ --+++ -++++ +- 181393. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 906965. 0.770 0.059 0.730 0.540 1.455 +--+- +---+ +-++- +++-+ --+-- ++ 340521. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1702605. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 124417. 0.349 0.072 0.121 0.691 1.057 +-++- --++- +++-- --+-- -++-- +- 622085. 0.482 0.051 0.841 0.629 1.155 +--+- +---+ ++++- ++-++ ----+ ++ 1013273. 0.517 0.053 0.288 0.609 1.193 +-++- --++- +++-+ +++-- -+--+ -- 872061. 0.111 -0.492 0.630 0.906 0.188 --++- ++--+ +---+ --+++ +-+++ +- 166001. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 830005. 0.444 -0.265 0.808 0.653 0.698 +--+- --+-+ -+--+ +-+++ --+-+ ++ 2052873. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1875757. 0.856 -0.376 0.316 0.521 1.010 +---- +++-- --+-+ ++++- ---++ -- 990177. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 756581. 0.690 -0.415 0.298 0.558 0.816 +-++- +-+-- +-+-+ ++--- ----+ -+ 1685753. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 40157. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 200785. 0.529 -0.134 0.818 0.611 0.933 +---- +---+ ++++- ++--+ ---+- -+ 854997. 0.430 -0.406 0.803 0.647 0.562 +---- +-++- ----+ ---++ ----+ +- 727901. 0.682 0.173 0.240 0.559 1.571 +-++- ---+- ++++- ++--- -+--- -- 984441. 0.400 -0.410 0.791 0.669 0.529 +-+-- -+-++ ++--+ --+++ --+++ ++ 1921689. 0.404 -0.347 0.776 0.661 0.582 +-+-- -+-++ -+--+ +--++ -++++ ++ 351505. 0.389 -0.398 0.771 0.676 0.526 +-++- +---+ ----+ ---++ -++-+ ++ 1642629. 0.393 -0.328 0.772 0.669 0.588 +-+-- -+-++ -+--+ --+++ -++++ +- 170201. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1757525. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 93977. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1518025. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 469885. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1542353. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 70301. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 303605. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1041549. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 201889. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 982577. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 866769. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 664841. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1874237. 0.384 -0.288 0.772 0.671 0.615 +-+-- -+-++ -+--+ --+++ -++++ +- 644529. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1821593. 0.396 -0.230 0.781 0.671 0.687 +-++- ----- +-+-+ -++++ -++-+ ++ 813081. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1940961. 0.500 -0.042 0.793 0.622 1.029 +-+-- +-++- ----+ --+++ -+--+ -- 718581. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1125493. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 296533. 0.665 -0.524 0.799 0.568 0.726 +-+-- -+-++ -+--+ --+++ --+++ ++ 1316197. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 322597. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1206709. 0.341 -0.324 0.814 0.699 0.539 +--+- +---+ ----+ ---++ --+++ ++ 719357. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1391373. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 943293. 0.382 -0.400 0.763 0.682 0.519 +-+-- -+-++ ++--+ --+++ -++++ +- 726285. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1100621. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1226617. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 252549. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1764893. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1681421. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 921393. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 235029. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 145257. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1412773. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 608089. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 772409. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1942353. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 603709. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 556725. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 904305. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 246745. 0.335 0.223 0.121 0.701 1.318 +-++- --++- +++-- --+-- -++-- +- 752045. 0.475 -0.448 0.776 0.628 0.578 +-+-- -+-++ -+--+ +--++ -++++ ++ 1268097. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1288373. 0.404 -0.347 0.776 0.661 0.582 +-+-- -+-++ -+--+ +--++ -++++ ++ 1056737. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1282997. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1228397. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1330385. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 623117. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2073941. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 152157. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1947681. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 180861. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 135421. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 991073. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 767113. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1643025. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1977345. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1738413. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 400249. 0.308 -0.361 0.740 0.728 0.474 +-+-- ++--+ +---+ --+++ +-+++ +- 1337385. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1131057. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 328605. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1709113. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 618097. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1629133. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 183361. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2023965. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 993333. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1106529. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1479597. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1047881. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 1109605. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1173429. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1341781. 0.398 -0.357 0.740 0.668 0.568 +-+-- ++-++ ----+ --+++ -++++ +- 417449. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 861549. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1190989. 0.382 -0.400 0.763 0.682 0.519 +-+-- -+-++ ++--+ --+++ -++++ +- 341517. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1976317. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 484045. 0.097 -0.398 0.650 0.935 0.234 --++- ++--+ +---+ --+++ +-+++ ++ 288593. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1557589. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1944125. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 719253. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 221921. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1124981. 0.041 -0.750 0.819 1.109 0.041* +--+- +---+ ----+ ---++ --+-+ ++ 1340501. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2055245. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1049477. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1767049. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 680165. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1303673. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1478421. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1100649. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1266245. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1786953. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 633633. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1071013. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1160761. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1756049. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1048129. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1106961. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1288597. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1877237. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2053169. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 769201. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 757645. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1870753. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1037401. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1060253. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 536277. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 602973. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 53465. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1523493. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 455133. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1373193. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 686357. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1908545. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 267325. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 975337. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 263065. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1977397. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 282309. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1094277. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2089129. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1411785. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 765277. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 282357. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 251573. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1808581. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 657081. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 33025. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 2012945. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 284213. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1070329. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 170633. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 551517. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 165125. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 874125. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 970277. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 167825. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 116233. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1675697. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 705745. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 987297. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1104097. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1844077. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1077413. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1962665. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1865169. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 300401. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1438733. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 457245. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1523709. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1559345. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1980181. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1507685. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 301537. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1086589. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 238037. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 703853. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1980141. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1320665. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1814097. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1863409. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1459173. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ 1077629. 0.041 -0.750 0.819 1.109 0.041 +--+- +---+ ----+ ---++ --+-+ ++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 156 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 1 0.200 - 0.220 0 0.220 - 0.240 25 0.240 - 0.260 0 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 1 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 5 0.460 - 0.480 1 0.480 - 0.500 0 0.500 - 0.520 4 0.520 - 0.540 3 0.540 - 0.560 2 0.560 - 0.580 3 0.580 - 0.600 4 0.600 - 9.999 51 256. Phase sets refined - best is code 1124981. with CFOM = 0.0409 0.2 seconds CPU time Tangent expanded to 772 out of 772 E greater than 1.200 Highest memory used = 3233 / 8695 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 20 GRID -1.471 -2 -1 1.471 2 1 E-Fourier for 04sjc0831 in Pbca Maximum = 204.81, minimum = -47.67 highest memory used = 8813 / 16647 0.0 seconds CPU time Peak list optimization RE = 0.167 for 19 surviving atoms and 772 E-values Highest memory used = 1628 / 6948 0.0 seconds CPU time E-Fourier for 04sjc0831 in Pbca Maximum = 213.41, minimum = -51.30 highest memory used = 8813 / 16647 0.0 seconds CPU time Peak list optimization RE = 0.166 for 19 surviving atoms and 772 E-values Highest memory used = 1628 / 6948 0.0 seconds CPU time E-Fourier for 04sjc0831 in Pbca Maximum = 215.44, minimum = -44.49 highest memory used = 8813 / 16647 0.0 seconds CPU time Molecule 1 scale 0.887 inches = 2.254 cm per Angstrom 20 19 8 29 17 22 26 24 13 6 27 16 21 1 11 7 4 28 25 2 14 12 18 23 3 10 5 15 9 29 24 Atom Peak x y z SOF Height Distances and Angles 1 215. 0.2032 0.5170 0.2315 1.000 1.57 0 6 1.343 0 13 1.424 117.4 0 27 1.843 35.1 123.0 2 196. 0.0696 0.6592 0.2115 1.000 1.88 0 7 1.345 0 12 1.439 117.0 0 23 1.985 176.0 64.5 0 27 2.008 36.8 127.6 145.7 0 28 1.069 62.8 108.0 120.7 30.0 3 192. 0.0606 0.4827 0.4105 1.000 2.91 0 15 1.406 0 18 1.387 115.2 4 189. 0.2000 0.3236 0.3471 1.000 2.70 0 11 1.387 0 14 1.406 114.0 0 21 1.199 51.1 105.8 0 25 2.019 86.6 35.8 70.6 5 183. -0.0525 0.5896 0.3102 1.000 3.30 0 9 1.411 0 10 1.451 115.2 0 23 1.826 101.2 38.3 6 145. 0.1810 0.5240 0.1672 1.000 1.75 0 1 1.343 0 7 1.415 113.9 0 8 1.357 127.1 119.0 0 24 1.913 101.3 97.6 70.1 0 27 1.072 98.9 57.4 106.8 44.8 0 28 1.945 83.4 41.1 138.4 77.1 33.6 7 127. 0.1070 0.6059 0.1562 1.000 1.90 0 2 1.345 0 6 1.415 115.3 0 16 1.359 126.4 118.1 0 27 1.232 102.3 47.2 110.0 0 28 1.280 48.0 92.2 124.5 57.4 8 125. 0.2198 0.4567 0.1145 1.000 1.84 0 6 1.357 0 19 1.364 123.5 0 20 1.818 140.8 34.8 0 24 1.931 68.6 100.9 83.3 0 27 1.957 31.6 105.7 110.5 41.5 9 124. -0.0626 0.6055 0.3797 1.000 3.26 0 5 1.411 0 15 1.504 112.9 0 29 1.065 112.7 110.3 10 121. -0.0449 0.7396 0.2738 1.000 2.35 0 5 1.451 0 12 1.503 110.2 0 23 1.131 89.2 90.3 11 118. 0.2687 0.4043 0.3254 1.000 1.63 0 4 1.387 0 13 1.540 108.4 0 21 1.127 55.8 109.8 0 22 2.005 134.3 29.5 110.0 12 118. -0.0136 0.7086 0.2047 1.000 2.30 0 2 1.439 0 10 1.503 106.8 0 23 1.885 71.9 36.9 13 117. 0.2672 0.4097 0.2486 1.000 1.65 0 1 1.424 0 11 1.540 105.7 0 22 1.008 127.6 101.7 14 116. 0.1846 0.3404 0.4156 1.000 2.70 0 4 1.406 0 18 1.486 113.0 0 25 1.204 101.1 117.7 15 115. 0.0164 0.6264 0.4162 1.000 2.43 0 3 1.406 0 9 1.504 108.2 16 113. 0.0778 0.6128 0.0929 1.000 2.14 0 7 1.359 0 17 1.390 121.9 17 109. 0.1194 0.5456 0.0395 1.000 2.21 0 16 1.390 0 19 1.389 119.8 18 105. 0.1403 0.4907 0.4322 1.000 2.17 0 3 1.387 0 14 1.486 110.8 19 99. 0.1922 0.4660 0.0505 1.000 2.05 0 8 1.364 0 17 1.389 117.7 0 20 1.046 97.1 121.1 20 34. 0.1989 0.3442 0.0387 1.000 2.73 0 8 1.818 0 19 1.046 48.1 21 31. 0.2683 0.2756 0.3429 1.000 2.40 0 4 1.199 0 11 1.127 73.1 0 25 1.975 74.5 96.4 22 30. 0.3266 0.4211 0.2378 1.000 1.08 0 11 2.005 0 13 1.008 48.8 0 26 1.695 111.8 97.3 23 28. 0.0193 0.7513 0.2929 1.000 1.72 0 2 1.985 0 5 1.826 98.2 0 10 1.131 94.6 52.6 0 12 1.885 43.6 81.5 52.9 24 28. 0.1418 0.3105 0.1529 1.000 3.37 0 6 1.913 0 8 1.931 41.3 0 27 1.378 33.3 70.2 2 29 1.447 146.8 116.1 132.1 25 28. 0.2516 0.3236 0.4383 1.000 2.21 0 4 2.019 0 14 1.204 43.1 0 21 1.975 34.9 77.6 26 27. 0.3225 0.6098 0.2063 1.000 0.00 0 22 1.695 27 27. 0.1232 0.4659 0.1710 1.000 2.59 0 1 1.843 0 2 2.008 82.2 0 6 1.072 46.0 93.4 0 7 1.232 95.5 40.9 75.4 0 8 1.957 78.9 128.7 41.6 94.2 0 24 1.378 103.3 163.1 101.9 150.8 68.3 0 28 1.208 91.6 26.3 116.9 63.3 154.9 136.8 28 27. 0.0722 0.5321 0.2043 1.000 2.62 0 2 1.069 0 6 1.945 97.1 0 7 1.280 69.2 46.6 0 27 1.208 123.7 29.4 59.3 29 25. -0.1036 0.6992 0.3927 1.000 3.04 0 9 1.065 1 24 1.447 126.2 Atom Code x y z Height Symmetry transformation 24 1 -0.1418 0.8105 0.3471 2.73 0.0000-X 0.5000+Y 0.5000-Z 29 2 0.1036 0.1992 0.1073 4.38 0.0000-X -0.5000+Y 0.5000-Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04sjc0831 finished at 17:14:40 Total CPU time: 0.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++