+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2005src1569 started at 17:03:59 on 30 Nov 2005 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005src1569 in P2(1)/c CELL 0.71073 7.8292 8.3124 24.1663 90.000 99.150 90.000 ZERR 4.00 0.0003 0.0004 0.0009 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 72 104 4 V = 1552.72 At vol = 20.4 F(000) = 568.0 mu = 0.07 mm-1 Max single Patterson vector = 21.7 cell wt = 1033.55 rho = 1.105 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 1.00 0.00 3.00 3.92 0.81 Observed but should be systematically absent 1.00 0.00 -5.00 5.58 0.55 Observed but should be systematically absent -1.00 0.00 5.00 5.12 0.58 Observed but should be systematically absent 7.00 0.00 -7.00 65.86 13.12 Observed but should be systematically absent -7.00 0.00 7.00 51.64 11.32 Observed but should be systematically absent 0.00 0.00 -7.00 10.33 1.87 Observed but should be systematically absent 0.00 0.00 -7.00 5.28 0.97 Observed but should be systematically absent 1.00 0.00 9.00 5.18 0.88 Observed but should be systematically absent -1.00 0.00 -9.00 9.84 1.86 Observed but should be systematically absent 0.00 0.00 -13.00 49.42 11.73 Observed but should be systematically absent 0.00 0.00 13.00 61.40 14.28 Observed but should be systematically absent 0.00 0.00 15.00 48.43 11.76 Observed but should be systematically absent 0.00 0.00 -15.00 35.52 7.21 Observed but should be systematically absent 0.00 0.00 15.00 40.17 9.18 Observed but should be systematically absent 0.00 0.00 -17.00 94.60 17.26 Observed but should be systematically absent 0.00 0.00 17.00 107.25 24.93 Observed but should be systematically absent 0.00 0.00 17.00 110.00 25.42 Observed but should be systematically absent 0.00 0.00 19.00 236.06 58.40 Observed but should be systematically absent 0.00 0.00 19.00 193.73 47.16 Observed but should be systematically absent 0.00 0.00 21.00 173.57 41.52 Observed but should be systematically absent 0.00 0.00 21.00 152.62 28.56 Observed but should be systematically absent 0.00 0.00 23.00 61.23 12.94 Observed but should be systematically absent 0.00 0.00 23.00 37.80 8.94 Observed but should be systematically absent 0.00 0.00 25.00 56.98 12.33 Observed but should be systematically absent 0.00 0.00 27.00 67.24 12.94 Observed but should be systematically absent 0.00 0.00 29.00 44.71 10.59 Observed but should be systematically absent 17262 Reflections read, of which 699 rejected Maximum h, k, l and 2-Theta = 10. 10. 31. 55.09 3558 Unique reflections, of which 2920 observed R(int) = 0.0473 R(sigma) = 0.0439 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. 26. 62. 94. 129. 153. 98. 142. 186. 263. 378. 493. 657. N(measured) 8. 26. 63. 94. 131. 158. 102. 149. 198. 284. 411. 605. 941. N(theory) 13. 27. 65. 95. 131. 158. 102. 149. 198. 284. 411. 605. 941. 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 = 7513 / 17790 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 926 808 698 596 519 430 361 305 246 205 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.975 1.120 1.011 0.979 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2005src1569 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 161 mtpr 40 mnqr 10 TREF np 256. nE 262 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -32 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 161 Reflections and 1071. unique TPR for phase annealing 262 Phases refined using 4129. unique TPR 384 Reflections and 8272. unique TPR for R(alpha) 0.1 seconds CPU time 2960 Unique negative quartets found, 1669 used for phase refinement 0.1 seconds CPU time Highest memory used to derive phase relations = 5123 / 28610 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 18 3.396 0.76 -2 0 10 2.130 0.35 -6 2 10 2.808 0.46 -6 2 4 2.648 0.52 -2 0 2 2.270 0.80 2 0 14 2.278 0.47 2 4 6 2.445 0.60 -2 2 6 2.169 0.45 -4 4 16 2.569 0.45 2 0 12 2.276 0.75 -2 8 2 2.512 0.51 0 6 16 2.174 0.45 2 6 6 1.937 0.48 -4 2 10 2.050 0.45 6 4 2 1.768 0.47 -6 2 2 1.771 0.56 2 6 2 1.695 0.71 -4 2 16 1.873 0.45 0 0 20 1.745 0.45 -2 0 4 1.560 0.34 4 2 2 1.486 0.58 -4 4 10 1.889 0.49 -2 6 2 1.425 0.53 2 0 22 2.020 0.83 -6 0 10 1.502 0.66 4 0 6 1.561 0.36 4 2 16 1.741 0.47 2 4 0 1.526 0.46 2 2 0 1.218 0.58 -4 4 4 1.427 0.48 0 2 20 1.685 0.47 -6 2 8 1.458 0.49 0 4 2 1.331 0.48 2 0 6 1.287 0.58 Expected value of Sigma-1 = 0.359 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 3 1 2.634 random phase 1 1 5 2.443 random phase 1 1 3 2.343 random phase -2 1 11 2.597 random phase 2 1 6 2.456 random phase -2 0 2 2.270 random phase -1 3 3 2.044 random phase -2 3 3 2.105 random phase -2 2 6 2.169 random phase -1 1 2 1.875 random phase -1 1 1 1.698 random phase 1 2 6 1.933 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 268 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 8225 / 73984 0.0 seconds CPU time STRUCTURE SOLUTION for 2005src1569 in P2(1)/c Phase annealing cycle: 1 Beta = 0.09155 Ralpha 0.412 0.383 0.583 0.693 0.783 0.205 0.352 0.118 0.597 0.509 0.442 0.158 0.043 0.571 0.307 0.331 0.493 0.545 0.652 0.587 Nqual -0.100-0.263-0.222-0.047 0.048-0.231 0.356 0.409-0.186 0.013 0.082-0.255-0.747 0.336-0.482-0.438-0.132-0.195-0.120-0.013 Mabs 0.654 0.680 0.593 0.560 0.537 0.788 0.682 0.922 0.590 0.615 0.640 0.852 1.041 0.596 0.715 0.693 0.623 0.604 0.571 0.586 Phase annealing cycle: 2 Beta = 0.10172 Ralpha 0.442 0.332 0.548 0.556 0.513 0.133 0.334 0.087 0.539 0.565 0.410 0.135 0.040 0.515 0.220 0.267 0.444 0.477 0.607 0.592 Nqual -0.485-0.642-0.214-0.220-0.363-0.319 0.416-0.025-0.203-0.298-0.165-0.276-0.837 0.126-0.487-0.697-0.452-0.455-0.126-0.146 Mabs 0.642 0.709 0.604 0.603 0.612 0.880 0.698 0.992 0.604 0.602 0.666 0.897 1.139 0.615 0.778 0.737 0.640 0.624 0.587 0.585 Phase annealing cycle: 3 Beta = 0.11303 Ralpha 0.428 0.289 0.438 0.470 0.382 0.129 0.379 0.078 0.449 0.472 0.298 0.143 0.040 0.504 0.202 0.294 0.457 0.473 0.429 0.533 Nqual -0.394-0.627-0.009-0.350-0.122-0.323 0.391-0.217-0.226-0.088 0.090-0.416-0.837 0.030-0.403-0.707-0.635-0.523-0.347-0.078 Mabs 0.653 0.727 0.642 0.637 0.664 0.889 0.677 1.000 0.638 0.628 0.740 0.895 1.139 0.618 0.787 0.722 0.636 0.626 0.643 0.606 Phase annealing cycle: 4 Beta = 0.12559 Ralpha 0.384 0.271 0.326 0.385 0.332 0.129 0.363 0.077 0.403 0.412 0.261 0.129 0.040 0.434 0.217 0.295 0.428 0.491 0.379 0.525 Nqual -0.416-0.605 0.002-0.266-0.085-0.327 0.273-0.263-0.287 0.141 0.036-0.272-0.837 0.159-0.413-0.685-0.659-0.449-0.180 0.035 Mabs 0.676 0.738 0.687 0.676 0.696 0.889 0.683 0.998 0.657 0.659 0.769 0.908 1.139 0.645 0.777 0.725 0.651 0.624 0.669 0.610 Phase annealing cycle: 5 Beta = 0.13954 Ralpha 0.344 0.249 0.304 0.325 0.288 0.129 0.394 0.079 0.397 0.319 0.260 0.138 0.040 0.408 0.223 0.273 0.389 0.472 0.346 0.452 Nqual -0.316-0.606 0.129-0.391 0.010-0.333 0.264-0.166-0.271 0.162-0.155-0.290-0.837 0.008-0.474-0.611-0.570-0.509-0.427-0.125 Mabs 0.699 0.760 0.707 0.703 0.724 0.888 0.666 1.004 0.659 0.702 0.765 0.903 1.139 0.660 0.774 0.731 0.672 0.627 0.694 0.639 Phase annealing cycle: 6 Beta = 0.15504 Ralpha 0.223 0.264 0.264 0.322 0.219 0.129 0.368 0.080 0.417 0.299 0.236 0.141 0.040 0.357 0.222 0.294 0.391 0.460 0.353 0.345 Nqual -0.170-0.621-0.068-0.436 0.387-0.323 0.060-0.200-0.245 0.298-0.169-0.255-0.837 0.053-0.509-0.705-0.492-0.482-0.409-0.153 Mabs 0.790 0.750 0.728 0.707 0.801 0.889 0.690 1.006 0.656 0.717 0.776 0.902 1.139 0.685 0.777 0.727 0.668 0.632 0.693 0.694 Phase annealing cycle: 7 Beta = 0.17227 Ralpha 0.148 0.247 0.221 0.313 0.210 0.129 0.311 0.083 0.417 0.289 0.240 0.127 0.040 0.354 0.217 0.284 0.361 0.471 0.353 0.253 Nqual -0.038-0.620-0.113-0.420 0.272-0.323-0.174-0.174-0.223 0.360-0.137-0.368-0.837-0.069-0.512-0.673-0.444-0.512-0.409-0.353 Mabs 0.871 0.763 0.770 0.708 0.807 0.889 0.719 1.009 0.655 0.725 0.774 0.910 1.139 0.685 0.778 0.727 0.683 0.629 0.693 0.774 Phase annealing cycle: 8 Beta = 0.19141 Ralpha 0.144 0.242 0.200 0.305 0.194 0.129 0.283 0.083 0.416 0.280 0.237 0.136 0.040 0.338 0.220 0.286 0.353 0.418 0.355 0.191 Nqual -0.040-0.642-0.142-0.401 0.197-0.327-0.400-0.191-0.351 0.420-0.236-0.270-0.837-0.176-0.508-0.727-0.412-0.459-0.406-0.445 Mabs 0.869 0.764 0.796 0.710 0.819 0.889 0.730 1.010 0.656 0.736 0.775 0.918 1.139 0.696 0.777 0.731 0.687 0.649 0.692 0.829 Phase annealing cycle: 9 Beta = 0.21268 Ralpha 0.144 0.242 0.184 0.303 0.201 0.130 0.194 0.080 0.411 0.308 0.226 0.124 0.040 0.313 0.210 0.282 0.385 0.385 0.358 0.187 Nqual -0.002-0.653-0.269-0.505 0.189-0.297-0.389-0.200-0.415 0.387-0.248-0.398-0.837-0.200-0.441-0.727-0.513-0.344-0.452-0.466 Mabs 0.871 0.764 0.811 0.714 0.810 0.889 0.797 1.005 0.659 0.720 0.780 0.914 1.139 0.718 0.787 0.731 0.671 0.667 0.688 0.836 Phase annealing cycle: 10 Beta = 0.23631 Ralpha 0.145 0.242 0.149 0.307 0.197 0.129 0.175 0.083 0.408 0.305 0.224 0.124 0.040 0.234 0.209 0.277 0.374 0.398 0.349 0.164 Nqual -0.052-0.642-0.241-0.467 0.172-0.323-0.102-0.195-0.338 0.436-0.227-0.399-0.837-0.089-0.434-0.697-0.483-0.368-0.378-0.493 Mabs 0.868 0.764 0.843 0.708 0.816 0.889 0.835 1.008 0.659 0.721 0.785 0.915 1.139 0.768 0.790 0.733 0.674 0.661 0.695 0.845 Phase refinement cycle: 1 Ralpha 0.953 1.583 1.064 2.115 1.206 0.973 1.184 0.599 2.553 1.807 1.337 0.959 0.290 1.404 1.518 1.754 2.278 2.644 2.110 1.025 Nqual -0.137-0.526-0.291-0.410 0.318-0.284 0.136-0.096-0.255 0.412-0.007-0.343-0.870-0.046-0.480-0.583-0.499-0.333-0.249-0.265 Mabs 0.508 0.429 0.491 0.389 0.471 0.504 0.473 0.578 0.363 0.410 0.455 0.506 0.674 0.448 0.436 0.416 0.381 0.358 0.388 0.497 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.231 -0.067 -0.140 0.787 1.011 +-+-+ +-+++ -+++- ---++ --+-- --+-+ -++- 810089. 0.380 -0.547 0.192 0.672 0.542 ---++ +-+-+ -+++- +-+-+ +++++ -+--- +-+- 1953293. 0.218 -0.411 0.184 0.772 0.508 +-++- ++--+ +--+- +-+-- --++- +-+-- ++++ 1377857. 0.640 -0.652 -0.447 0.573 0.729 ----- +-++- +++++ +-+++ ---++ ++--- +++- 597829. 0.297 0.432 0.311 0.750 2.208 +++-+ +--++ -++++ ++-+- --++- ++++- --++ 891993. 0.265 -0.561 0.015 0.745 0.417 ++--+ +++++ ----+ ---++ +++-+ +-+-+ -+++ 265661. 0.336 0.100 -0.094 0.713 1.438 ---++ +---- --+-+ +++-+ -+--+ +-+++ ++++ 1328305. 0.161 -0.027 0.090 0.861 1.013 ---++ -+++- ---++ +---+ +-+++ ++--- +-++ 350069. 0.757 -0.059 0.088 0.547 1.551 +++++ ++--- -+-+- -+++- -++-- ---++ --++ 1750345. 0.502 0.398 0.109 0.626 2.320 --+-+ ----+ -++-+ --+-+ --+++ +-+++ ++++ 363117. 0.337 0.126 0.376 0.716 1.495 -+-++ -++++ ----- -++-- --+++ -+--+ ++-- 1815585. 0.280 -0.695 -0.192 0.745 0.345 +-+-- ----- ++++- +++-+ ----+ -++-+ ++-- 689317. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1349433. 0.409 -0.344 0.132 0.668 0.776 --+++ +++++ -+++- +-+-+ +-+++ +++-- ++++ 455709. 0.395 -0.756 0.195 0.660 0.433 ++--+ ++-++ -+--+ ---++ -++++ +++-+ --++ 181393. 0.488 -0.616 -0.247 0.626 0.600 --+-+ +-+++ +-++- -+-++ -+--- +-+-+ -++- 906965. 0.624 -0.693 -0.102 0.581 0.690 ----- -++++ ++-+- +--++ +---+ -+-+- -+-+ 340521. 0.883 -0.505 -0.008 0.519 1.081 ++-++ ++--- --+-+ ---++ +---+ -+--+ -+++ 1702605. 0.639 -0.306 -0.383 0.573 1.053 ---+- -+-+- ++-+- ---++ +---+ +---- -+-+ 124417. 0.236 -0.217 0.349 0.779 0.773 +-+-+ ++--- +---- +-+-+ ++-+- ---+- +--+ 622085. 0.364 -0.308 -0.190 0.689 0.776 -++++ --+++ --+-- +-+-+ --+-- ----- +--+ 1013273. 0.279 0.524 0.076 0.766 2.452 ---++ ++-++ -+--- +--++ +-+-+ -+--- --+- 872061. 0.293 0.064 0.129 0.722 1.321 ++-++ --+-+ --+-- +-++- -++-+ -++-- --+- 166001. 0.256 0.307 -0.178 0.789 1.836 --+-- +--+- ++++- ++++- ---+- --+-+ -++- 830005. 0.304 0.461 0.072 0.738 2.295 --+-- ++--+ +--++ -+++- ---+- -++-- -++- 2052873. 0.424 -0.049 0.224 0.657 1.236 -+--- ++-++ +---- -+-+- ---++ ----+ -+++ 1875757. 0.498 -0.248 0.054 0.626 0.991 +--+- ----+ ++--- +++-+ -+--+ -++-+ ++-- 990177. 0.335 0.064 -0.112 0.714 1.364 -+--+ -+-+- ----+ ++--+ --+-+ ++--+ +--+ 756581. 0.161 -0.027 0.090 0.861 1.013 ---++ -+++- ---++ +---+ +-+++ ++--- +-++ 1685753. 0.454 -0.386 0.098 0.645 0.772 --+++ ----+ --+-+ -++-+ +++-+ ++--- +--+ 40157. 0.428 0.061 -0.426 0.665 1.450 +-+-- +-++- +-++- +-+-+ +---- ++--- --++ 200785. 0.480 0.075 0.220 0.631 1.530 ++++- ---++ +++-- -+--+ -+-++ -+--- +--+ 469885. 0.220 0.114 -0.016 0.812 1.351 +-+-+ +-+++ -++++ -+-++ --+-- --+-+ -++- 1219837. 0.178 -0.368 0.073 0.816 0.517 --++- ++--+ +--++ +++++ +--+- +-+-- ---+ 252273. 0.245 -0.442 0.011 0.760 0.503 --+++ -+--- +--++ --+-- --++- +-+-- ++++ 872901. 0.443 -0.353 0.019 0.644 0.800 -+-++ ++-++ -+-+- ----- +-+-+ -+--+ ++-- 1035749. 0.302 0.026 0.269 0.730 1.255 +++++ +--++ -++-- ++-++ -+++- +---- -+-+ 201889. 0.425 -0.022 -0.033 0.660 1.286 --+++ --+++ --+-- -+--+ +++-- ++--+ +--+ 1465441. 0.649 -0.182 -0.060 0.573 1.240 ++-+- -+--- ++-+- ++--- ----- ----+ +-++ 1696517. 0.749 0.003 0.038 0.544 1.657 --+-- -+--+ +--+- --++- -+-++ +++-- -+-+ 76845. 0.569 0.174 0.035 0.600 1.832 --++- --+-+ +-+-- ++-+- +---+ +---+ ---+ 851005. 0.280 -0.614 -0.550 0.739 0.393 --+-- +-+++ +-++- +--++ ----- +-+-+ --+- 1135797. 0.286 -0.348 -0.088 0.742 0.649 +---- ----+ +-+++ --+-- ++--+ ++--+ +-+- 1757525. 0.509 -0.539 0.164 0.620 0.678 +---- --++- ++--+ ----- ++-++ -+-++ +--+ 1921689. 0.455 -0.049 -0.168 0.643 1.267 ----- ++--- ++--- --+++ +--++ +-+++ ---- 403405. 0.277 -0.482 0.226 0.746 0.496 -+-++ --+-+ -++-+ -++-- +++++ +++-- ++-- 852921. 0.161 -0.027 0.090 0.861 1.013 ---++ -+++- ---++ +---+ +-+++ ++--- +-++ 1261365. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 478737. 0.330 -0.682 0.041 0.694 0.402 --+-+ +-+++ -+++- ----+ --+++ --+-+ +++- 946769. 0.217 0.063 0.002 0.818 1.243 +-+-+ +-+++ -+++- -+-++ --+-- --+-+ -++- 1482665. 0.342 -0.588 0.041 0.695 0.473 --+-+ +-+++ -+++- ----+ --+++ --+-+ +++- 866769. 0.173 0.657 -0.051 0.914 2.756 +-+-+ +++-- -+-+- -++++ --+-- ----+ -+-- 874349. 0.289 -0.651 -0.105 0.722 0.378 ++--- ----+ --+-- +---+ +-+-+ ++--- ++++ 1839241. 0.793 -0.337 0.192 0.538 1.169 ---++ ++++- -+-+- -+--+ +-+++ ++++- ++-+ 296533. 0.178 0.520 -0.011 0.905 2.339 +-+-+ +++-- -+-+- -+-++ -++-- ----- -+-- 241721. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1315557. 0.860 -0.475 -0.110 0.523 1.086 ---++ ----- --+-+ -++-+ -++-+ +---+ +-++ 539541. 0.266 0.296 0.239 0.759 1.819 ++--+ +-+-+ ++++- -++++ ++++- +---- -+-+ 410665. 0.291 -0.349 0.056 0.737 0.652 --+-- ---++ ++++- ++-+- ---+- --+-+ -+-- 1387197. 0.420 -0.706 0.080 0.649 0.479 ---+- -+++- +---- -+-++ +--++ -++-- --++ 1940833. 0.230 -0.367 0.416 0.780 0.570 +---- +++++ +---+ ----- ++-++ -+-++ +--+ 1001477. 0.244 -0.439 0.416 0.763 0.505 +---- +++++ +---+ ----- ++-++ -+-++ +--+ 1821593. 0.312 -0.431 0.107 0.709 0.582 -+-++ --+-+ --+-+ -++-- +++-+ -++-- ++-- 286329. 0.196 -0.770 0.085 0.807 0.229 +-++- -+--+ -+-+- -+++- ----- -++-- ---+ 1412773. 0.161 -0.710 0.271 0.832 0.218 +--++ -+++- ---+- +--++ +++++ ++--- --++ 168869. 0.271 0.671 0.122 0.772 2.900 ++++- ++--+ ---+- --+-- --++- ----+ --+- 1292065. 0.410 -0.036 0.021 0.664 1.246 +++-- ---+- -+++- ++--- +--+- ++-+- ++++ 522161. 0.219 -0.414 -0.061 0.791 0.507 +++-- -+--- +---- --++- -+-+- -+--+ ++++ 1904137. 0.161 -0.027 0.090 0.861 1.013 ---++ -+++- ---++ +---+ +-+++ ++--- +-++ 384609. 0.369 0.084 -0.087 0.681 1.438 -+++- ++--+ ++++- +-++- +--+- +---+ -+-+ 1073433. 0.649 -0.605 -0.200 0.573 0.768 ++-+- ----- ++--- -++-+ ----+ -++-+ ++-+ 1927917. 0.465 -0.044 0.073 0.635 1.286 ++--- --+++ +++++ +++-+ ---++ ++--- --++ 252549. 0.195 -0.709 0.296 0.799 0.253 +-+++ -+--+ -+-+- -+++- ----- -++-- ---+ 513653. 0.532 -0.194 -0.442 0.613 1.103 --+-- ++--- -+-+- +-+-- ----- --+-- +++- 844345. 0.799 -0.655 0.421 0.535 0.886 +---+ -++++ -+--+ ++-+- -++-+ ----+ ---- 695237. 0.271 -0.152 -0.086 0.759 0.907 +---- ----+ +-+++ ---+- +---+ ++--+ +-+- 22269. 0.514 -0.206 0.028 0.618 1.068 ++--+ -++-- ----- --+++ --++- --+-+ --+- 435857. 0.282 -0.406 0.275 0.745 0.578 -+-++ --+-+ -++-+ -++-- +++++ +++-- ++-+ 1804545. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 324329. 0.276 -0.206 0.188 0.745 0.829 -+-++ ----+ --+-+ -++-- +++-+ -++-- ++-+ 1423341. 0.161 -0.027 0.090 0.861 1.013 ---++ -+++- ---++ +---+ +-+++ ++--- +-++ 752857. 0.230 -0.522 0.081 0.775 0.414 +++-- -+--- +---- -+++- -+-+- -+--+ ++++ 875033. 0.178 -0.187 0.096 0.836 0.761 +++-+ +++-- -+--+ +++-- --+-- ----+ ---+ 245145. 0.370 -0.012 -0.042 0.687 1.249 +++-+ ++--- -+--+ ++++- -++-- +++-+ ---+ 1223541. 0.318 0.138 0.406 0.725 1.502 -+-++ -++++ ----- -+--- --+++ -+--+ ++-- 1947681. 0.279 -0.239 0.188 0.749 0.785 -+-++ ----+ --+-+ -++-- +++-+ -++-- ++-+ 1475005. 0.196 -0.770 0.085 0.807 0.229 +-++- -+--+ -+-+- -+++- ----- -++-- ---+ 295001. 0.575 -0.053 -0.218 0.595 1.381 ++++- --+++ ++-++ -++-+ -+--- -+++- +-++ 617645. 0.446 -0.063 0.184 0.641 1.233 ++--+ -+--+ --+-- +--++ +-+-+ -++-+ -+-- 742953. 0.307 -0.402 0.015 0.710 0.607 -+-++ --+-+ --+-+ -++-- +++-+ +++-- ++-- 1385877. 0.265 -0.561 0.015 0.745 0.417 ++--+ +++++ ----+ ---++ +++-+ +-+-+ -+++ 1268097. 0.244 -0.439 0.416 0.763 0.505 +---- +++++ +---+ ----- ++-++ -+-++ +--+ 123529. 0.289 -0.651 -0.105 0.722 0.378 ++--- ----+ --+-- +---+ +-+-+ ++--- ++++ 1978385. 0.323 -0.684 0.041 0.698 0.394 --+-+ +-+++ -+++- ----+ --+++ --+-+ +++- 1253649. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1252601. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 784785. 0.468 0.116 0.588 0.634 1.605 +---+ -++++ ----+ +--+- -++++ ----- ++-+ 217881. 0.215 -0.645 -0.170 0.785 0.308 +---- ----- ++++- +++-+ ----+ -++-+ ++-- 1338341. 0.267 -0.738 -0.083 0.744 0.312 -+-+- ++-+- ----- -+-++ -+-++ --+-- ---- 916805. 0.422 0.116 0.043 0.656 1.557 -+-+- --+-+ +++-+ +-++- ++-++ --+-- --++ 1957897. 0.347 0.196 0.068 0.703 1.659 -++-+ -++-+ -+--+ +-+-- --+-+ ----+ ---+ 367553. 0.302 -0.777 0.475 0.717 0.332 +-+-+ +---+ -+++- -+-+- +-++- --+-+ --+- 1903933. 0.376 -0.532 -0.450 0.688 0.551 --++- --++- ++--- +--+- ++--- +--++ -+-- 984401. 0.461 0.031 -0.006 0.630 1.422 -++++ -++-+ --++- -+++- +-+-- +---+ ++-+ 571681. 0.295 -0.495 0.299 0.722 0.502 ++--+ ++-++ ----+ ---++ +++++ +-+-+ --++ 305993. 0.227 -0.123 -0.136 0.786 0.911 +++-+ +++++ -+--+ +-+++ +++-- +-+-+ -+++ 389721. 0.161 -0.710 0.271 0.832 0.218 +--++ -+++- ---+- +--++ +++++ ++--- --++ 1868361. 0.175 -0.248 0.096 0.831 0.668 +++-+ +++-- -+--+ +++-- --+-- ----+ ---+ 1517285. 0.283 -0.359 0.207 0.740 0.633 -+-++ ----+ --+-+ -++-- +++-+ --+-- ++-+ 745257. 0.497 -0.595 -0.488 0.621 0.623 -+++- +-++- +-+-- ---+- ++--- ---++ -+-- 1404549. 0.232 -0.460 0.050 0.784 0.472 +++-- -++-- +---- -+++- -+-+- -+--+ ++++ 183361. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 674961. 0.299 0.364 -0.095 0.741 2.025 -+++- ----+ +++-- +-+-- +--+- +---+ ++-+ 1961281. 0.188 -0.375 0.256 0.809 0.518 +-++- ++--+ +--+- +-+-- ---+- --+-- ++++ 1353721. 0.244 -0.439 0.416 0.763 0.505 +---- +++++ +---+ ----- ++-++ -+-++ +--+ 1746025. 0.232 -0.460 0.050 0.784 0.472 +++-- -++-- +---- -+++- -+-+- -+--+ ++++ 1442965. 0.265 -0.561 0.015 0.745 0.417 ++--+ +++++ ----+ ---++ +++-+ +-+-+ -+++ 1826241. 0.231 -0.067 -0.140 0.787 1.011 +-+-+ +-+++ -+++- ---++ --+-- --+-+ -++- 368629. 0.310 -0.768 0.475 0.712 0.343 +-+-+ +---+ -+++- -+-+- +-++- --+-+ --+- 629177. 0.286 -0.348 -0.088 0.742 0.649 +---- ----+ +-+++ --+-- ++--+ ++--+ +-+- 349205. 0.634 -0.295 -0.008 0.574 1.063 +-++- --+++ +-+-+ ----- -++-- ---++ +--+ 99581. 0.279 -0.239 0.188 0.749 0.785 -+-++ ----+ --+-+ -++-- +++-+ -++-- ++-+ 373605. 0.326 -0.683 0.041 0.694 0.397 --+-+ +-+++ -+++- ----+ --+++ --+-+ +++- 13773. 0.241 -0.722 -0.140 0.771 0.293 -+-+- +--+- +---- -+-++ -+-++ --+-- ---- 1063857. 0.289 -0.651 -0.105 0.722 0.378 ++--- ----+ --+-- +---+ +-+-+ ++--- ++++ 414597. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1047881. 0.256 -0.553 0.205 0.748 0.413 +-+++ -+--- +--+- --+-- --++- +-+-- ++++ 477149. 0.038 -0.958 -0.006 1.045 0.038* ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1053081. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 446637. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 800557. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 2057173. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1729233. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 881605. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 65253. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1875181. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ 1264885. 0.038 -0.958 -0.006 1.045 0.038 ++--- -+-++ ++--+ ++--+ ++--+ +++-+ ++-+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 18 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 4 0.220 - 0.240 4 0.240 - 0.260 4 0.260 - 0.280 0 0.280 - 0.300 10 0.300 - 0.320 4 0.320 - 0.340 3 0.340 - 0.360 5 0.360 - 0.380 4 0.380 - 0.400 4 0.400 - 0.420 9 0.420 - 0.440 2 0.440 - 0.460 3 0.460 - 0.480 9 0.480 - 0.500 2 0.500 - 0.520 15 0.520 - 0.540 0 0.540 - 0.560 4 0.560 - 0.580 4 0.580 - 0.600 5 0.600 - 9.999 143 256. Phase sets refined - best is code 477149. with CFOM = 0.0382 0.6 seconds CPU time Tangent expanded to 926 out of 926 E greater than 1.200 Highest memory used = 3825 / 5020 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 1 19 GRID -3.125 -2 -1 3.125 2 1 E-Fourier for 2005src1569 in P2(1)/c Maximum = 210.00, minimum = -65.62 highest memory used = 8813 / 19189 0.0 seconds CPU time Peak list optimization RE = 0.170 for 19 surviving atoms and 926 E-values Highest memory used = 1628 / 8334 0.0 seconds CPU time E-Fourier for 2005src1569 in P2(1)/c Maximum = 214.34, minimum = -70.67 highest memory used = 8813 / 19189 0.0 seconds CPU time Peak list optimization RE = 0.166 for 19 surviving atoms and 926 E-values Highest memory used = 1628 / 8334 0.0 seconds CPU time E-Fourier for 2005src1569 in P2(1)/c Maximum = 221.75, minimum = -67.55 highest memory used = 8813 / 19189 0.0 seconds CPU time Molecule 1 scale 0.814 inches = 2.068 cm per Angstrom 14 11 4 24 5 32 7 8 13 6 15 28 25 22 2 179 10 31 27 3 12 23 21 1 16 26 30 29 18 20 19 Atom Peak x y z SOF Height Distances and Angles 1 222. 0.1054 0.5468 0.2949 1.000 1.05 0 12 1.182 0 25 2.028 78.6 0 26 2.017 21.0 74.6 0 30 1.784 119.2 142.7 133.6 2 216. 0.2114 0.8230 0.3662 1.000 1.73 0 3 1.565 0 6 1.551 116.5 0 10 1.596 108.7 110.0 0 27 1.190 40.3 114.5 72.6 3 209. 0.1584 0.8217 0.4259 1.000 1.86 0 2 1.565 0 9 1.549 113.2 0 18 1.544 108.8 112.0 0 27 1.013 49.5 145.4 102.5 0 31 1.146 123.3 45.7 127.8 113.1 4 208. 0.5906 1.0449 0.3196 1.000 1.15 0 7 1.412 0 11 1.375 120.4 0 24 1.843 74.6 104.4 0 32 1.991 67.6 67.2 51.8 5 201. 0.3991 1.2455 0.3477 1.000 2.89 0 8 1.408 0 11 1.420 120.1 0 32 1.816 66.4 72.1 6 200. 0.3286 0.9639 0.3530 1.000 1.89 0 2 1.551 0 7 1.377 116.8 0 8 1.389 122.4 120.7 0 32 1.883 136.8 71.8 64.6 7 193. 0.4758 0.9236 0.3317 1.000 1.08 0 4 1.412 0 6 1.377 120.2 0 13 1.527 116.4 123.5 0 24 2.001 62.6 111.4 94.4 0 32 1.954 70.4 66.2 138.5 50.3 8 193. 0.2861 1.1239 0.3602 1.000 2.81 0 5 1.408 0 6 1.389 119.3 0 15 1.525 116.4 124.3 0 28 1.336 120.5 98.9 50.9 0 32 1.798 67.8 71.1 133.1 169.8 9 189. 0.3127 0.8517 0.4735 1.000 1.23 0 3 1.549 0 16 1.540 111.5 0 17 1.525 113.1 111.5 0 23 1.979 134.9 26.1 88.4 0 29 1.908 108.9 41.3 76.2 36.0 0 31 1.111 47.6 80.9 160.7 106.3 108.3 10 188. 0.0402 0.8166 0.3205 1.000 2.55 0 2 1.596 0 12 1.487 113.9 0 26 1.906 145.3 31.5 0 27 1.681 42.5 132.0 145.0 11 186. 0.5536 1.2044 0.3272 1.000 2.04 0 4 1.375 0 5 1.420 119.2 0 14 1.513 122.2 118.6 0 32 1.932 71.8 63.5 140.5 12 185. 0.0130 0.6602 0.2906 1.000 1.99 0 1 1.182 0 10 1.487 128.0 0 26 1.006 134.1 97.9 13 184. 0.5264 0.7506 0.3206 1.000 0.07 0 7 1.527 14 179. 0.6760 1.3379 0.3168 1.000 2.14 0 11 1.513 15 177. 0.1213 1.1797 0.3806 1.000 3.77 0 8 1.525 0 22 1.164 152.6 0 28 1.240 56.6 108.4 16 165. 0.2510 0.8834 0.5299 1.000 1.56 0 9 1.540 0 21 1.082 133.8 0 23 0.904 105.2 41.2 0 29 1.263 85.2 98.7 64.9 0 31 1.751 38.8 146.7 142.3 110.5 17 162. 0.4482 0.7185 0.4784 1.000 0.00 0 9 1.525 18 162. 0.0651 0.6618 0.4340 1.000 1.52 0 3 1.544 0 19 1.277 125.5 0 20 1.090 122.3 112.2 0 27 2.021 29.3 110.9 127.5 19 153. -0.0904 0.6485 0.4433 1.000 2.14 0 18 1.277 0 20 1.967 30.8 20 50. 0.1268 0.5452 0.4311 1.000 0.71 0 18 1.090 0 19 1.967 36.9 0 30 1.927 119.3 130.7 21 45. 0.3137 0.9275 0.5701 1.000 1.41 0 16 1.082 0 23 0.719 56.0 0 29 1.783 44.5 28.7 22 43. -0.0052 1.1566 0.3990 1.000 4.19 0 15 1.164 0 28 1.951 37.1 23 42. 0.3421 0.8581 0.5563 1.000 0.99 0 9 1.979 0 16 0.904 48.6 0 21 0.719 119.8 82.8 0 29 1.202 68.8 72.1 134.7 24 42. 0.4599 0.9924 0.2517 1.000 1.61 0 4 1.843 0 7 2.001 42.9 0 32 1.681 68.6 63.4 25 41. 0.1516 0.6426 0.2215 1.000 1.41 0 1 2.028 26 41. -0.1023 0.6852 0.2673 1.000 2.66 0 1 2.017 0 10 1.906 75.5 0 12 1.006 24.9 50.6 27 38. 0.0938 0.8620 0.3889 1.000 2.40 0 2 1.190 0 3 1.013 90.2 0 10 1.681 64.9 143.7 0 18 2.021 100.7 48.2 108.3 0 31 1.803 104.4 35.8 168.0 78.4 28 38. 0.2428 1.1134 0.4114 1.000 2.86 0 8 1.336 0 15 1.240 72.5 0 22 1.951 103.8 34.5 0 31 2.019 131.9 119.3 87.6 29 38. 0.2751 0.7346 0.5384 1.000 0.74 0 9 1.908 0 16 1.263 53.5 0 21 1.783 81.8 36.9 0 23 1.202 75.2 42.9 16.7 30 37. 0.2095 0.4870 0.3629 1.000 0.19 0 1 1.784 0 20 1.927 123.5 31 36. 0.1942 0.9224 0.4581 1.000 2.11 0 3 1.146 0 9 1.111 86.7 0 16 1.751 122.2 60.3 0 27 1.803 31.1 112.4 150.7 0 28 2.019 104.0 112.4 131.2 78.1 32 36. 0.3443 1.0997 0.2917 1.000 2.55 0 4 1.991 0 5 1.816 78.4 0 6 1.883 77.2 81.4 0 7 1.954 41.9 95.0 42.0 0 8 1.798 95.0 45.9 44.3 79.6 0 11 1.932 41.0 44.4 94.5 77.0 82.1 0 24 1.681 59.5 134.2 104.1 66.3 145.9 89.9 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005src1569 finished at 17:04:00 Total CPU time: 1.2 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++