+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src1312 started at 14:22:53 on 08 Oct 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src1312 in P2(1)/n CELL 0.71073 9.7058 14.1810 11.9258 90.000 91.715 90.000 ZERR 4.00 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H O UNIT 88 64 16 V = 1640.71 At vol = 15.8 F(000) = 720.0 mu = 0.10 mm-1 Max single Patterson vector = 15.0 cell wt = 1377.39 rho = 1.394 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 7.00 0.00 0.00 9.81 2.20 Observed but should be systematically absent 0.00 -13.00 0.00 19.90 3.85 Observed but should be systematically absent -1.00 0.00 2.00 1.49 0.32 Observed but should be systematically absent 1.00 0.00 6.00 5.55 1.23 Observed but should be systematically absent -1.00 0.00 -6.00 10.23 2.51 Observed but should be systematically absent 6.00 0.00 -7.00 3.07 0.69 Observed but should be systematically absent 19105 Reflections read, of which 482 rejected Maximum h, k, l and 2-Theta = 12. 18. 15. 55.15 3765 Unique reflections, of which 3321 observed R(int) = 0.0387 R(sigma) = 0.0332 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. 27. 68. 102. 135. 160. 115. 148. 200. 288. 411. 561. 792. N(measured) 8. 27. 69. 103. 135. 162. 116. 155. 207. 297. 432. 638. 996. N(theory) 13. 27. 69. 103. 135. 162. 116. 155. 207. 297. 432. 638. 999. 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 = 7721 / 18825 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1022 882 750 638 532 451 376 311 257 216 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.916 0.913 0.960 0.955 0.9 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src1312 in P2(1)/n 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 165 mtpr 40 mnqr 10 TREF np 256. nE 270 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -33 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 165 Reflections and 1087. unique TPR for phase annealing 270 Phases refined using 4074. unique TPR 397 Reflections and 8165. unique TPR for R(alpha) 0.1 seconds CPU time 3871 Unique negative quartets found, 1712 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 5572 / 29263 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -2 0 10 3.798 0.19 2 2 0 2.720 0 4 4 2.113 0.46 0 4 0 2.192 0.00 6 6 6 2.300 0.52 0 2 10 2.385 0.48 -8 6 4 2.312 0.45 4 6 0 2.590 0.79 0 2 6 1.985 0.46 4 8 8 2.339 0.49 -4 0 4 1.961 0.16 6 8 0 2.267 0.49 -8 4 4 2.228 0.46 4 2 10 2.134 0.46 -4 2 10 2.172 0.61 4 0 6 1.792 0.20 6 0 4 1.614 0.71 -2 8 6 2.046 0.66 4 6 6 1.979 0.46 0 6 2 1.765 0.46 -6 8 2 2.270 0.67 2 0 0 1.581 0.17 6 0 2 1.586 0.85 0 6 4 1.502 0.56 0 10 0 1.861 0.00 4 2 2 1.625 0.60 -2 0 6 1.384 0.63 6 4 6 1.612 0.48 2 2 8 1.788 0.46 4 4 6 1.469 0.47 -4 4 4 1.601 0.48 2 0 6 1.691 0.55 -6 4 4 1.578 0.52 -2 4 6 1.389 0.47 6 2 4 1.467 0.50 8 0 4 1.301 0.45 4 4 0 1.319 0.70 6 2 0 1.424 0.50 0 6 10 1.720 0.49 6 0 8 1.493 0.67 -2 10 2 1.480 0.56 6 10 2 1.617 0.49 2 6 0 1.380 0.50 Expected value of Sigma-1 = 0.751 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 0 10 3.798 180 sigma-1 = 0.193 1 4 0 3.467 random phase -2 2 1 2.801 random phase 2 2 0 2.720 random phase -2 7 2 2.925 random phase -5 1 1 2.492 random phase 2 3 0 2.475 random phase 0 4 4 2.113 random phase 0 4 0 2.192 180 sigma-1 = 0.000 1 3 1 2.307 random phase 4 6 0 2.590 random phase 1 2 2 2.173 random phase 1 6 1 2.233 random phase -4 0 4 1.961 180 sigma-1 = 0.157 4 0 6 1.792 180 sigma-1 = 0.197 -1 9 3 1.969 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 329 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 9608 / 76126 0.1 seconds CPU time STRUCTURE SOLUTION for 2007src1312 in P2(1)/n Phase annealing cycle: 1 Beta = 0.10831 Ralpha 0.503 0.435 0.682 0.454 0.369 0.283 0.329 0.413 0.455 0.407 0.515 0.206 0.480 0.326 0.339 0.777 0.198 0.444 0.390 0.572 Nqual -0.076-0.034-0.005-0.011 0.206 0.041 0.033-0.106-0.349-0.058-0.084 0.242-0.105-0.043-0.264 0.022-0.474-0.258 0.010 0.186 Mabs 0.625 0.647 0.569 0.647 0.673 0.716 0.706 0.655 0.636 0.651 0.613 0.784 0.626 0.702 0.694 0.541 0.799 0.649 0.662 0.595 Phase annealing cycle: 2 Beta = 0.12035 Ralpha 0.447 0.392 0.293 0.376 0.309 0.270 0.269 0.346 0.281 0.332 0.535 0.242 0.399 0.263 0.144 0.589 0.189 0.283 0.278 0.575 Nqual -0.342-0.367-0.232-0.128-0.508-0.167 0.166 0.000-0.672-0.328-0.145 0.221-0.326-0.191-0.403-0.061-0.531-0.553-0.313-0.134 Mabs 0.645 0.660 0.728 0.687 0.715 0.729 0.746 0.696 0.739 0.684 0.607 0.764 0.661 0.752 0.875 0.586 0.821 0.732 0.733 0.598 Phase annealing cycle: 3 Beta = 0.13372 Ralpha 0.407 0.374 0.197 0.239 0.301 0.286 0.268 0.414 0.052 0.339 0.519 0.231 0.387 0.263 0.141 0.442 0.161 0.148 0.269 0.520 Nqual -0.349-0.285-0.227-0.496-0.576-0.055-0.006-0.094-0.829-0.470-0.193 0.181-0.454-0.238-0.435 0.065-0.734-0.724-0.368-0.136 Mabs 0.661 0.674 0.824 0.770 0.717 0.726 0.742 0.663 1.068 0.682 0.613 0.766 0.668 0.745 0.871 0.639 0.846 0.872 0.741 0.620 Phase annealing cycle: 4 Beta = 0.14858 Ralpha 0.358 0.341 0.181 0.128 0.287 0.257 0.288 0.430 0.049 0.312 0.519 0.226 0.339 0.245 0.137 0.332 0.152 0.045 0.261 0.535 Nqual -0.426-0.233-0.268-0.512-0.547-0.092-0.196-0.087-0.877-0.381-0.208 0.160-0.422-0.228-0.582-0.074-0.662-0.810-0.450-0.234 Mabs 0.677 0.692 0.863 0.876 0.733 0.738 0.729 0.657 1.192 0.701 0.614 0.769 0.693 0.759 0.879 0.702 0.881 1.112 0.751 0.617 Phase annealing cycle: 5 Beta = 0.16508 Ralpha 0.365 0.364 0.182 0.109 0.280 0.264 0.260 0.408 0.049 0.321 0.478 0.237 0.337 0.256 0.128 0.314 0.151 0.049 0.252 0.436 Nqual -0.449-0.352-0.256-0.481-0.600-0.201-0.036-0.103-0.877-0.224-0.356 0.207-0.452-0.216-0.534-0.286-0.646-0.877-0.371-0.110 Mabs 0.677 0.685 0.858 0.935 0.731 0.737 0.752 0.667 1.192 0.692 0.634 0.770 0.697 0.766 0.891 0.716 0.879 1.192 0.755 0.654 Phase annealing cycle: 6 Beta = 0.18343 Ralpha 0.371 0.366 0.187 0.103 0.289 0.275 0.273 0.428 0.049 0.316 0.437 0.212 0.329 0.236 0.132 0.215 0.143 0.049 0.244 0.416 Nqual -0.452-0.296-0.353-0.524-0.612-0.271-0.175-0.186-0.877-0.354-0.468 0.256-0.427-0.301-0.613-0.317-0.654-0.877-0.276-0.183 Mabs 0.676 0.683 0.854 0.939 0.731 0.726 0.742 0.655 1.192 0.696 0.646 0.784 0.699 0.788 0.877 0.799 0.882 1.192 0.768 0.664 Phase annealing cycle: 7 Beta = 0.20381 Ralpha 0.344 0.344 0.182 0.106 0.287 0.292 0.248 0.425 0.049 0.310 0.326 0.218 0.357 0.217 0.129 0.177 0.147 0.049 0.238 0.347 Nqual -0.445-0.268-0.328-0.513-0.626-0.345-0.175-0.231-0.877-0.334-0.570 0.308-0.460-0.312-0.519-0.390-0.647-0.877-0.318-0.303 Mabs 0.689 0.689 0.849 0.938 0.732 0.713 0.758 0.657 1.192 0.700 0.708 0.781 0.691 0.806 0.894 0.862 0.875 1.192 0.772 0.693 Phase annealing cycle: 8 Beta = 0.22645 Ralpha 0.351 0.340 0.178 0.103 0.288 0.278 0.237 0.389 0.049 0.315 0.236 0.217 0.331 0.224 0.133 0.174 0.143 0.049 0.235 0.332 Nqual -0.424-0.259-0.283-0.522-0.576-0.362-0.077-0.189-0.877-0.406-0.526 0.295-0.361-0.347-0.539-0.457-0.654-0.877-0.332-0.260 Mabs 0.684 0.689 0.870 0.936 0.733 0.721 0.763 0.675 1.192 0.695 0.759 0.783 0.703 0.811 0.897 0.858 0.882 1.192 0.773 0.704 Phase annealing cycle: 9 Beta = 0.25161 Ralpha 0.344 0.346 0.184 0.109 0.268 0.279 0.246 0.393 0.049 0.312 0.223 0.210 0.327 0.214 0.134 0.159 0.144 0.049 0.223 0.342 Nqual -0.411-0.281-0.245-0.511-0.537-0.366-0.110-0.204-0.877-0.280-0.560 0.253-0.361-0.346-0.572-0.460-0.658-0.877-0.251-0.287 Mabs 0.689 0.687 0.861 0.942 0.741 0.719 0.766 0.672 1.192 0.695 0.775 0.785 0.699 0.812 0.892 0.858 0.879 1.192 0.787 0.703 Phase annealing cycle: 10 Beta = 0.27957 Ralpha 0.344 0.328 0.176 0.108 0.290 0.294 0.243 0.393 0.049 0.313 0.213 0.199 0.304 0.203 0.134 0.167 0.147 0.049 0.196 0.343 Nqual -0.414-0.272-0.197-0.516-0.621-0.401-0.095-0.204-0.877-0.298-0.555 0.261-0.368-0.303-0.572-0.432-0.677-0.877-0.381-0.292 Mabs 0.690 0.696 0.873 0.939 0.728 0.717 0.769 0.672 1.192 0.697 0.788 0.790 0.713 0.816 0.891 0.865 0.874 1.192 0.803 0.702 Phase refinement cycle: 1 Ralpha 2.486 2.253 0.896 0.833 1.814 2.141 1.404 1.774 0.249 2.206 1.388 1.394 2.244 1.139 0.958 0.946 0.940 0.249 1.351 2.009 Nqual -0.345-0.219-0.062-0.578-0.388-0.310 0.001 0.050-0.915-0.298-0.353 0.192-0.186-0.351-0.485-0.294-0.521-0.915-0.498-0.336 Mabs 0.365 0.378 0.518 0.526 0.409 0.385 0.448 0.411 0.699 0.383 0.449 0.449 0.378 0.480 0.506 0.509 0.510 0.699 0.451 0.395 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.937 -0.468 0.574 0.508 1.170 --+-+ --+-+ --+++ +-++- ++--- ++--- -++-+ --+-- +++ 810089. 0.649 -0.319 0.659 0.578 1.047 --+-+ +-++- --+-+ ++-++ +++-- -+--+ +++-- +-+-+ +++ 1953293. 0.243 -0.096 0.619 0.781 0.973 -++-- -++-+ ++-+- ++++- --+-- +-++- +-+-- ---++ +-- 1377857. 0.226 -0.777 0.446 0.770 0.256 +---+ -++++ +--+- +++++ -+++- ---++ -+--- +-+++ +++ 597829. 0.410 -0.229 0.659 0.664 0.930 -+--- -++-- +---- -++++ +--+- -+++- --++- --+++ --- 891993. 0.777 -0.578 0.600 0.539 0.916 -+--- -+-+- ---+- -++-+ ++-+- -++-+ +++++ ++++- ++- 265661. 0.352 0.366 0.512 0.707 2.084 -++-+ ----- +-++- --++- ++--- -+--- ----+ -++++ ++- 1328305. 0.385 0.337 0.716 0.698 2.041 -+--+ --+-- ++++- -+--+ +-++- ----+ -+-+- ---++ +-- 350069. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1750345. 0.674 -0.393 0.707 0.564 0.984 --+-- ++-++ ----+ -++-- -++-- -++++ ----- -++-+ +-+ 363117. 0.472 -0.500 0.396 0.631 0.675 -++-- +++-+ ++-+- ---++ -+-+- -++-+ ---++ +---- +++ 1815585. 0.333 0.152 0.606 0.712 1.547 -+--+ --+++ -+++- ++--+ -+++- +--+- ++++- --+-+ --+ 689317. 0.764 -0.269 0.101 0.544 1.228 --++- -+--+ -+--+ ++--- -++-- -++-+ -+--+ ++--+ +++ 1349433. 0.310 -0.433 0.468 0.748 0.577 --+-+ +--+- +++++ +-+++ ++--- ++--- --+-+ -+--+ +++ 455709. 0.271 -0.509 0.706 0.750 0.465 -++-- -+-+- ---+- ---++ +-+-- ++++- +++++ ++-++ --- 181393. 0.232 -0.257 0.638 0.786 0.713 -++-- -++-+ ++--- ++++- --+-- +-+-- --+-- ---++ ++- 906965. 0.257 -0.635 0.543 0.760 0.356 ----- +++++ +---+ -+--- -+-+- +++++ --+-- +-+-+ --+ 340521. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1702605. 0.135 -0.912 0.690 0.860 0.136 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 124417. 0.651 -0.439 0.681 0.570 0.912 -++-- ++-++ ---+- -+++- --+-- +-+-- ++--- ----- +-+ 622085. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1013273. 0.324 -0.566 0.712 0.703 0.472 -++-- -+--+ -+-++ ++++- --+-- +-++- +++-- -++++ +++ 872061. 0.221 0.029 0.625 0.820 1.179 --+-- ++--+ ++--+ -++-- -++-- -++++ -+--- +++-+ +-+ 166001. 0.221 0.029 0.625 0.820 1.179 --+-- ++--+ ++--+ -++-- -++-- -++++ -+--- +++-+ +-+ 830005. 0.243 -0.215 0.468 0.802 0.783 --+-+ +--+- +++++ +-+++ ++--- ++--- --+-+ -+--+ +++ 2052873. 0.256 -0.411 0.630 0.757 0.546 -++-- -++-+ ++-+- ++++- --+-- +-+-- --+-- ---++ ++- 1875757. 0.243 0.044 0.746 0.791 1.231 -+--+ --++- -+++- ----- +-++- ++--+ -+-++ +--+- --- 990177. 0.282 -0.546 0.628 0.739 0.445 -++-- ++-+- ---+- +--++ +-+-- ++++- +++++ +++++ --- 756581. 0.295 -0.590 0.560 0.722 0.424 --+-- ++++- +---+ --+-+ +++-- --+++ ----+ --+-- +-+ 1685753. 0.376 -0.515 0.697 0.680 0.565 -++-- -+--+ -+-+- ++++- --+-- +-+-- +++-- -++++ +++ 40157. 0.316 -0.055 0.536 0.723 1.116 +---- --++- --++- -++-- -+-+- --+-+ --+-- +-+-+ +++ 200785. 0.584 -0.095 0.485 0.600 1.314 -++-+ ----+ +-++- ++-++ ++++- +---+ ---+- ---++ +-- 1696517. 0.272 -0.581 0.617 0.755 0.408 ----- ++++- +---+ -++-- ++-+- +++++ --+-- +-+-+ --+ 1261365. 0.173 0.393 0.392 0.930 1.978 +---- ----- ++++- --+-+ -+-+- +++-+ -++-+ -+++- -++ 303605. 0.263 -0.763 0.582 0.750 0.298 --+-- +++++ +---+ -++-+ -++-- -++-+ ----- +---- -++ 76845. 0.784 -0.644 0.550 0.539 0.878 -++-- -+--- ----+ +++-+ ++--- +++++ ++--- ++++- --- 399017. 0.219 -0.442 0.677 0.830 0.477 ----- -+++- +--++ -++-- ---+- +++-+ --+-- --+++ --- 852921. 0.602 -0.457 0.556 0.583 0.845 -+--- -+++- ++--- ---++ +--+- -++++ ---++ +-+++ ++- 854997. 0.488 -0.144 0.704 0.628 1.137 -+--+ ----+ +-++- -++-+ --++- +---+ ----- -++++ ++- 252273. 0.215 0.216 0.574 0.857 1.574 --+-- ++--+ +---+ -++-- -++-- -++++ ----- +-+-+ +-+ 384225. 0.256 -0.383 0.511 0.783 0.577 ++--+ ++-+- ---+- +--+- --++- -+--- +-+++ +++-- +-- 351505. 0.412 -0.231 0.579 0.659 0.929 -+--+ ----- +-++- -++-- +---- ---++ ----+ -+++- ++- 984441. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 403405. 0.266 -0.228 0.632 0.758 0.787 -++-- -++-+ ++-+- ++++- --+-- +-+-- --+-- ----+ ++- 1995085. 0.229 -0.401 0.499 0.782 0.530 ----- ++--+ -+-++ ----+ -+-+- +-+-+ ++-++ ++--- +++ 1217017. 0.276 -0.616 0.529 0.753 0.388 ----- ++--+ -+-++ ----+ -+-+- +++++ ++-++ -+--- +++ 469885. 0.514 -0.686 0.527 0.621 0.584 -++-+ +--++ +-+-- -+--+ ----- +---+ ---++ ++--+ -+- 1484681. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1387197. 0.291 -0.451 0.500 0.733 0.541 ----- ++--+ -+-++ ----+ -+-+- +-+++ ++-++ -+--- +++ 1968253. 0.590 -0.607 0.586 0.589 0.708 ----+ +-+-+ -++-+ ++-+- -+-+- ++-+- -+++- +-+-+ +++ 1316197. 0.269 -0.602 0.438 0.764 0.390 --+-+ ----+ +++++ +-++- ++--- ++--- --+-- ++-+- +++ 1187309. 0.375 -0.388 0.579 0.684 0.690 -++-+ ----- +-+-- -++-- +---- ---++ ----+ -+++- ++- 1878017. 0.281 -0.684 0.596 0.735 0.351 --+-- ++++- +---+ -++-+ -++-- -++-+ ----- --+-- --+ 2052569. 0.328 -0.717 0.651 0.704 0.383 ----+ +-+-+ -++++ ++++- -+++- -+--- +++-+ ----- -++ 1612985. 0.628 -0.688 0.012 0.577 0.696 ----+ +--++ -++-+ --++- -++++ -+-+- +-+-+ --+-- -++ 1227053. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1773469. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1668805. 0.360 -0.558 0.650 0.680 0.513 -++-- -+--+ -+--+ +++-- -++-- -+++- ++--- -++++ +++ 1848721. 0.752 -0.722 0.633 0.545 0.804 -+--+ +-+++ -++-- +++-- -+++- ---+- ++++- ----+ --+ 139541. 0.317 -0.605 0.560 0.708 0.436 --+-- ++++- +---+ --+-+ +++-- --+++ ----+ --+-- +-+ 1940833. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1433161. 0.337 -0.511 0.755 0.697 0.530 -++-- -+--+ -+--+ ++++- --+-- +++-- ++--- -++++ +++ 322597. 0.383 -0.302 0.693 0.679 0.803 -++-- -+--+ -+-+- ++++- --+-- +-+-- +-+-- -++-+ +-- 1391373. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 145257. 0.229 -0.401 0.499 0.782 0.530 ----- ++--+ -+-++ ----+ -+-+- +-+-+ ++-++ ++--- +++ 1262745. 0.430 -0.145 0.747 0.657 1.079 -++-+ +-++- -+++- ----- +-++- ++--+ +++++ +---- +-- 701985. 0.612 -0.276 -0.038 0.582 1.067 -+--- -+-++ --++- ++--- ----+ --++- ++++- -++++ ++- 726285. 0.604 -0.528 0.095 0.588 0.782 --+++ +-+++ --+-+ --+-- ++--- +-+-- --+-+ --++- +-+ 1132077. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1804545. 0.400 -0.586 0.603 0.667 0.533 -+--+ ---+- ++++- ----- +-++- -+--+ ---++ ++-+- --- 1038949. 0.275 -0.687 0.615 0.744 0.344 --+-- +++++ +---+ -++-- -++-- -++-+ ----- --+-- +-+ 1534273. 0.336 -0.454 0.670 0.714 0.582 ++--- +-+-+ -++-+ ++-+- +-++- +-++- +--+- +---+ +-- 1172861. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1000441. 0.243 0.044 0.746 0.791 1.231 -+--+ --++- -+++- ----- +-++- ++--+ -+-++ +--+- --- 471113. 0.309 -0.411 0.499 0.716 0.599 ----- ++--+ -+--+ ----+ -+-+- +-+++ +--++ -+--- +++ 1323157. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 2063305. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1182877. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1074865. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 685525. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1233725. 0.276 -0.616 0.529 0.753 0.388 ----- ++--+ -+-++ ----+ -+-+- +++++ ++-++ -+--- +++ 327221. 0.219 -0.442 0.677 0.830 0.477 ----- -+++- +--++ -++-- ---+- +++-+ --+-- --+++ --- 1018433. 0.257 -0.635 0.543 0.760 0.356 ----- +++++ +---+ -+--- -+-+- +++++ --+-- +-+-+ --+ 180861. 0.286 -0.589 0.539 0.735 0.416 -++-- ++-+- ---+- +--++ +---- ++++- +++++ +++++ --- 152157. 0.223 0.058 0.625 0.821 1.240 --+-- ++--+ ++--+ -++-- -++-- -++++ -+--- +++-+ +-+ 1089381. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 752857. 0.307 -0.755 0.607 0.723 0.345 --+-- +++++ +---+ -++-+ -++-- -++-+ ----- --+-- +-+ 760785. 0.276 -0.616 0.529 0.753 0.388 ----- ++--+ -+-++ ----+ -+-+- +++++ ++-++ -+--- +++ 637929. 0.404 -0.603 0.811 0.666 0.525 -++-- -+--+ ----+ -++-- --+-- -++++ -+--- -++++ +-+ 742953. 0.612 -0.855 0.709 0.582 0.621 ----+ +-+++ --+-- -+++- -+++- ++-++ +++-+ ----- -++ 2068701. 0.308 -0.429 0.499 0.717 0.579 ----- ++--+ -+--+ ----+ -+-+- +-+++ +--++ -+--- +++ 761061. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 2073941. 0.247 -0.381 0.630 0.772 0.571 -++-- -++-+ ++-+- ++++- --+-- +-+-- --+-- ---++ ++- 1268161. 0.324 -0.566 0.712 0.703 0.472 -++-- -+--+ -+-++ ++++- --+-- +-++- +++-- -++++ +++ 457529. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1349797. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 594537. 0.364 -0.255 0.642 0.691 0.846 --+-- -+--+ -+--+ +++-- -++-- -++++ -+--- ++-++ +-+ 217881. 0.253 -0.034 0.757 0.780 1.092 -+--+ --++- -+++- ----- +-++- ++--+ ++-++ +---- +-- 1796629. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1358369. 0.360 -0.558 0.650 0.680 0.513 -++-- -+--+ -+--+ +++-- -++-- -+++- ++--- -++++ +++ 1505009. 0.348 0.081 0.547 0.707 1.412 --+-- -+++- +---+ +---+ +++-- +-+++ +++++ -+-++ --- 1868361. 0.395 -0.560 0.432 0.669 0.547 -+--- +++-+ ++-+- ---++ -+-+- +++-+ +--++ ----- +++ 1337385. 0.360 -0.558 0.650 0.680 0.513 -++-- -+--+ -+--+ +++-- -++-- -+++- ++--- -++++ +++ 1233589. 0.264 -0.681 0.510 0.743 0.336 --+-- ++++- +---+ --+-+ -++-- --+-+ ----- +-+-- --+ 625029. 0.380 -0.472 0.627 0.672 0.609 --+-- ++--+ -+--+ +++-- -++-- -++++ -+--- ++--+ --+ 743493. 0.410 -0.443 0.643 0.664 0.667 ----+ +-+-+ --+-+ ++-++ -+++- -+-+- ++++- --+-+ --+ 875533. 0.235 -0.480 0.558 0.785 0.456 +++-+ +---+ +-+-+ ---++ +-+-- +---+ ---++ ++--+ --- 305993. 0.221 0.029 0.625 0.820 1.179 --+-- ++--+ ++--+ -++-- -++-- -++++ -+--- +++-+ +-+ 1559293. 0.223 -0.419 0.677 0.828 0.506 ----- -+++- +--++ -++-- ---+- +++-+ --+-- --+++ --- 1027993. 0.292 -0.745 0.595 0.741 0.334 --+-- +++++ +---+ -++-+ -++-- -++-+ ----- --+-- --+ 984401. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1826773. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 384789. 0.464 0.056 0.532 0.640 1.476 --+-+ +--++ +++++ -++++ ++--- +---- +-+-- ++-++ --- 961701. 0.298 -0.743 0.595 0.738 0.341 --+-- +++++ +---+ -++-+ -++-- -++-+ ----- --+-- --+ 1143929. 0.728 -0.493 0.653 0.551 0.937 -++-+ --+-- +---- +++++ +-+-- +---+ -++-+ --++- ++- 74721. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 99581. 0.255 -0.187 0.474 0.810 0.838 --+-+ +--+- +++++ +-++- ++--- ++--- --+-+ -+-++ +++ 1293621. 0.315 -0.620 0.533 0.720 0.424 --+-- ++++- +---+ --+-+ -++-- --+-+ ----+ --+-- +-+ 614201. 0.251 0.045 0.749 0.781 1.241 -+--+ --++- -+++- ----- +-++- ++--+ -+-++ +---- --- 1353721. 0.612 -0.855 0.709 0.582 0.621 ----+ +-+++ --+-- -+++- -+++- ++-++ +++-+ ----- -++ 1635773. 0.394 -0.695 0.671 0.673 0.459 ----- ++-+- ---++ -++-- ++-+- +++++ +---- -++++ --- 742597. 0.671 -0.612 0.692 0.564 0.785 --+-- -+--- -+-++ -+--- +++-- -++++ ++--- ++-++ --- 2047617. 0.263 -0.516 0.500 0.757 0.451 ----- ++--+ -+-++ ----+ -+-+- +-+++ ++-++ -+--- +++ 1231117. 0.271 -0.509 0.706 0.750 0.465 -++-- -+-+- ---+- ---++ +-+-- ++++- +++++ ++-++ --- 827117. 0.228 -0.402 0.490 0.779 0.529 ----- ++--+ -+-++ ----+ -+-+- +-+++ ++-++ ++--- +++ 221921. 0.493 -0.312 0.127 0.626 0.900 -+++- -+--- -+--+ +++-- +++-- --+++ -+--- ++--+ --- 738873. 0.282 -0.546 0.628 0.739 0.445 -++-- ++-+- ---+- +--++ +-+-- ++++- +++++ +++++ --- 15553. 0.050 -0.961 0.690 1.058 0.050* ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 411049. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 226909. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1971305. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 997577. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1523493. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 267325. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 650597. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1253501. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 782429. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1702953. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 2088137. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 71521. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1746961. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1917837. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1991045. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 898941. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 688705. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1077413. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1096165. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 238037. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 2041553. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 928437. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1605897. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ 1863409. 0.050 -0.961 0.690 1.058 0.050 ----+ +-+-- --+-+ ++-++ ++++- -+--- ++++- +-+-+ +++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 49 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 1 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 2 0.260 - 0.280 0 0.280 - 0.300 3 0.300 - 0.320 0 0.320 - 0.340 4 0.340 - 0.360 7 0.360 - 0.380 1 0.380 - 0.400 10 0.400 - 0.420 5 0.420 - 0.440 4 0.440 - 0.460 8 0.460 - 0.480 12 0.480 - 0.500 0 0.500 - 0.520 12 0.520 - 0.540 9 0.540 - 0.560 5 0.560 - 0.580 7 0.580 - 0.600 6 0.600 - 9.999 111 256. Phase sets refined - best is code 15553. with CFOM = 0.0505 0.9 seconds CPU time Tangent expanded to 1022 out of 1022 E greater than 1.200 Highest memory used = 4209 / 5995 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 1 13 GRID -2.500 -2 -2 2.500 2 2 E-Fourier for 2007src1312 in P2(1)/n Maximum = 239.14, minimum = -51.48 highest memory used = 8821 / 11854 0.0 seconds CPU time Peak list optimization RE = 0.162 for 26 surviving atoms and 1022 E-values Highest memory used = 1636 / 9198 0.1 seconds CPU time E-Fourier for 2007src1312 in P2(1)/n Maximum = 253.64, minimum = -57.73 highest memory used = 8821 / 11854 0.0 seconds CPU time Peak list optimization RE = 0.155 for 26 surviving atoms and 1022 E-values Highest memory used = 1636 / 9198 0.0 seconds CPU time E-Fourier for 2007src1312 in P2(1)/n Maximum = 258.05, minimum = -50.12 highest memory used = 8821 / 11854 0.0 seconds CPU time Molecule 1 scale 0.733 inches = 1.862 cm per Angstrom 30 25 10 7 14 27 9 5 15 3 6 4 2 1 29 11 8 28 22 20 18 32 13 24 23 12 33 21 16 19 17 26 31 Atom Peak x y z SOF Height Distances and Angles 1 258. 0.0260 0.8172 0.4782 1.000 1.41 0 6 1.363 0 20 1.461 113.1 0 28 2.012 86.9 26.8 0 29 1.972 131.6 111.9 138.6 2 251. 0.0448 0.6432 0.4625 1.000 2.43 0 11 1.399 0 15 1.331 115.6 3 231. -0.1819 0.6403 0.5000 1.000 3.63 0 15 1.187 4 183. 0.2387 0.8371 0.5536 1.000 0.00 0 6 1.171 5 178. 0.0756 0.7584 0.6621 1.000 1.22 0 6 1.504 0 9 1.440 117.1 0 14 1.352 123.1 119.8 6 162. 0.1270 0.8066 0.5591 1.000 0.79 0 1 1.363 0 4 1.171 124.6 0 5 1.504 112.3 122.9 7 157. -0.0749 0.6383 0.7404 1.000 2.68 0 9 1.412 0 25 1.383 119.2 0 27 1.166 51.7 113.4 8 151. 0.2513 0.6137 0.3031 1.000 1.73 0 18 1.350 0 22 1.428 119.5 9 151. -0.0204 0.6819 0.6450 1.000 2.26 0 5 1.440 0 7 1.412 118.2 0 15 1.526 121.5 120.3 0 27 1.146 110.2 53.0 103.7 10 150. 0.0686 0.7388 0.8610 1.000 1.07 0 14 1.375 0 25 1.402 118.3 11 146. 0.0269 0.6815 0.3549 1.000 2.45 0 2 1.399 0 18 1.522 111.8 0 20 1.588 105.4 109.0 0 28 1.980 98.4 86.5 28.9 0 33 1.850 174.6 67.8 70.1 76.2 12 146. -0.0147 0.8521 0.2800 1.000 1.71 0 16 1.404 0 20 1.577 115.4 0 23 1.372 121.8 122.5 0 33 1.805 62.6 71.6 131.6 13 145. 0.2899 0.5433 0.1215 1.000 2.25 0 21 1.371 0 22 1.367 119.8 0 32 1.912 29.4 99.4 14 141. 0.1185 0.7819 0.7673 1.000 0.67 0 5 1.352 0 10 1.375 122.6 15 137. -0.0641 0.6489 0.5275 1.000 2.89 0 2 1.331 0 3 1.187 127.5 0 9 1.526 110.5 121.6 16 136. 0.0343 0.8524 0.1704 1.000 1.62 0 12 1.404 0 17 1.396 118.6 0 33 1.703 70.3 130.6 17 134. -0.0397 0.9024 0.0877 1.000 1.83 0 16 1.396 0 26 1.407 119.9 18 131. 0.1200 0.6342 0.2712 1.000 2.37 0 8 1.350 0 11 1.522 118.9 0 24 1.423 120.7 120.3 0 32 2.036 97.9 136.1 30.3 0 33 1.900 138.3 64.3 73.9 104.2 19 130. -0.2051 0.9448 0.2255 1.000 2.25 0 23 1.351 0 26 1.402 122.7 20 130. 0.0696 0.7892 0.3669 1.000 1.52 0 1 1.461 0 11 1.588 105.2 0 12 1.577 106.5 110.9 0 28 0.967 110.3 98.7 123.8 0 33 1.987 148.0 61.1 59.5 100.7 21 126. 0.1555 0.5623 0.0907 1.000 2.91 0 13 1.371 0 24 1.393 121.5 0 32 0.983 107.5 50.6 22 126. 0.3375 0.5647 0.2275 1.000 1.69 0 8 1.428 0 13 1.367 120.2 23 124. -0.1350 0.8966 0.3065 1.000 2.05 0 12 1.372 0 19 1.351 118.8 24 123. 0.0670 0.6074 0.1633 1.000 3.00 0 18 1.423 0 21 1.393 118.1 0 32 1.080 108.0 44.7 0 33 2.035 63.8 140.3 171.4 25 121. -0.0299 0.6672 0.8460 1.000 2.09 0 7 1.383 0 10 1.402 121.8 0 30 1.917 155.4 79.2 26 109. -0.1591 0.9525 0.1155 1.000 2.12 0 17 1.407 0 19 1.402 118.0 0 31 1.886 96.5 139.3 27 40. -0.1228 0.6990 0.6860 1.000 2.64 0 7 1.166 0 9 1.146 75.2 28 38. 0.1686 0.7818 0.3667 1.000 1.02 0 1 2.012 0 11 1.980 74.7 0 20 0.967 42.9 52.4 29 38. -0.1765 0.8225 0.4868 1.000 2.46 0 1 1.972 30 38. 0.0198 0.6510 1.0016 1.000 1.68 0 25 1.917 31 37. -0.1494 1.0431 0.0003 1.000 1.68 0 26 1.886 32 37. 0.0970 0.5352 0.1484 1.000 3.32 0 13 1.912 0 18 2.036 89.6 0 21 0.983 43.1 100.4 0 24 1.080 103.9 41.7 84.8 33 36. 0.0174 0.7393 0.2158 1.000 2.35 0 11 1.850 0 12 1.805 91.0 0 16 1.703 134.4 47.1 0 18 1.900 47.9 130.1 142.7 0 20 1.987 48.7 48.9 85.9 81.2 0 24 2.035 82.1 172.3 137.9 42.2 123.4 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src1312 finished at 14:22:55 Total CPU time: 2.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++