+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src1544 started at 08:09:02 on 28 Nov 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src1544 in P2(1)/n CELL 0.71073 8.4959 19.0544 13.9272 90.000 104.775 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N BR AG UNIT 92 120 8 4 4 V = 2180.05 At vol = 20.2 F(000) = 1056.0 mu = 2.77 mm-1 Max single Patterson vector = 125.7 cell wt = 2089.08 rho = 1.591 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 3.00 0.00 0.49 0.06 Observed but should be systematically absent 0.00 3.00 0.00 0.47 0.06 Observed but should be systematically absent 2.00 0.00 -1.00 2.90 0.61 Observed but should be systematically absent 2.00 0.00 1.00 0.57 0.09 Observed but should be systematically absent 30125 Reflections read, of which 461 rejected Maximum h, k, l and 2-Theta = 11. 24. 18. 55.09 4985 Unique reflections, of which 4635 observed R(int) = 0.0350 R(sigma) = 0.0267 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. 31. 97. 133. 175. 213. 145. 219. 271. 393. 553. 802. 1161. N(measured) 9. 31. 97. 134. 176. 215. 147. 221. 274. 400. 565. 854. 1325. N(theory) 18. 34. 97. 134. 176. 215. 147. 221. 274. 400. 565. 854. 1325. 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 = 10581 / 24925 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1492 1294 1092 913 771 637 516 423 339 272 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.855 0.992 0.873 0.919 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src1544 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 13 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 187 mtpr 40 mnqr 10 TREF np 256. nE 315 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -43 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 187 Reflections and 2949. unique TPR for phase annealing 315 Phases refined using 10596. unique TPR 532 Reflections and 21225. unique TPR for R(alpha) 0.3 seconds CPU time 343 Unique negative quartets found, 343 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 7661 / 21561 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 8 2.170 0.00 2 0 2 1.761 1.00 0 0 4 1.791 1.00 0 2 4 2.161 0.41 2 0 12 2.721 0.00 2 2 0 2.339 2 0 6 1.816 1.00 -2 2 2 2.406 2 2 6 1.963 0.38 0 2 6 2.226 0.36 2 10 6 2.107 0.39 4 0 6 1.791 0.00 4 2 10 2.180 0.37 4 2 8 1.920 0.40 2 0 4 1.419 0.00 2 2 2 1.700 0.41 2 2 4 1.644 0.45 -2 0 2 1.503 0.99 2 0 10 1.490 1.00 4 0 8 1.501 1.00 2 2 8 1.530 0.42 4 0 4 1.452 1.00 4 0 10 1.533 0.00 2 8 2 1.567 0.40 0 8 2 1.501 0.41 -6 12 6 2.056 0.42 0 10 2 1.415 0.44 2 10 2 1.524 0.45 2 10 8 1.651 0.41 0 4 2 1.509 2 2 12 1.744 0.51 2 10 4 1.442 0.44 Expected value of Sigma-1 = 0.958 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 8 2.170 180 sigma-1 = 0.000 2 0 2 1.761 0 sigma-1 = 1.000 0 0 4 1.791 0 sigma-1 = 1.000 2 0 12 2.721 180 sigma-1 = 0.000 2 0 6 1.816 0 sigma-1 = 1.000 1 10 4 2.614 random phase -2 2 2 2.406 random phase -2 3 9 2.090 random phase -1 3 10 2.267 random phase -4 3 1 1.796 random phase -5 3 4 1.799 random phase -3 3 6 1.727 random phase 0 10 5 2.223 random phase 4 0 6 1.791 180 sigma-1 = 0.000 -5 3 2 1.756 random phase 5 3 0 1.785 random phase 1 8 1 1.735 random phase -4 1 4 1.780 random phase -1 3 4 2.015 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 6 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 6293 / 95346 0.1 seconds CPU time STRUCTURE SOLUTION for 2007src1544 in P2(1)/n Phase annealing cycle: 1 Beta = 0.03119 Ralpha 0.591 0.014 0.019 0.349 0.015 0.019 0.015 0.014 0.016 0.016 0.636 0.018 0.622 0.015 0.020 0.016 0.710 0.345 0.493 0.016 Nqual 0.353-0.402-0.196-0.333-0.391 0.184-0.392-0.059-0.320-0.381-0.108-0.569-0.235-0.047 0.480 0.248-0.244-0.067-0.087-0.009 Mabs 0.592 1.103 1.038 0.691 1.112 1.089 1.083 1.078 1.116 1.102 0.579 1.097 0.583 1.084 1.153 1.081 0.560 0.687 0.623 1.114 Phase annealing cycle: 2 Beta = 0.03465 Ralpha 0.481 0.028 0.028 0.303 0.028 0.028 0.028 0.028 0.028 0.028 0.513 0.028 0.534 0.028 0.028 0.028 0.646 0.280 0.289 0.028 Nqual -0.370-0.687-0.687-0.358-0.380-0.687-0.687-0.687-0.687-0.380-0.373-0.687-0.188-0.687-0.380-0.687 0.490-0.288 0.468-0.687 Mabs 0.636 1.196 1.196 0.727 1.202 1.196 1.196 1.196 1.196 1.202 0.620 1.196 0.613 1.196 1.202 1.196 0.578 0.737 0.743 1.196 Phase annealing cycle: 3 Beta = 0.03850 Ralpha 0.476 0.028 0.028 0.284 0.028 0.028 0.028 0.028 0.028 0.028 0.494 0.028 0.528 0.028 0.028 0.028 0.666 0.278 0.289 0.028 Nqual -0.390-0.687-0.687-0.350-0.380-0.687-0.687-0.687-0.687-0.380-0.543-0.687-0.192-0.687-0.380-0.687 0.598-0.185 0.468-0.687 Mabs 0.634 1.196 1.196 0.736 1.202 1.196 1.196 1.196 1.196 1.202 0.628 1.196 0.615 1.196 1.202 1.196 0.575 0.738 0.743 1.196 Phase annealing cycle: 4 Beta = 0.04278 Ralpha 0.473 0.028 0.028 0.277 0.028 0.028 0.028 0.028 0.028 0.028 0.479 0.028 0.531 0.028 0.028 0.028 0.640 0.277 0.289 0.028 Nqual -0.376-0.687-0.687-0.407-0.380-0.687-0.687-0.687-0.687-0.380-0.344-0.687-0.187-0.687-0.380-0.687 1.000-0.268 0.468-0.687 Mabs 0.635 1.196 1.196 0.741 1.202 1.196 1.196 1.196 1.196 1.202 0.634 1.196 0.614 1.196 1.202 1.196 0.581 0.740 0.743 1.196 Phase annealing cycle: 5 Beta = 0.04753 Ralpha 0.474 0.028 0.028 0.274 0.028 0.028 0.028 0.028 0.028 0.028 0.487 0.028 0.535 0.028 0.028 0.028 0.654 0.280 0.289 0.028 Nqual -0.387-0.687-0.687-0.379-0.380-0.687-0.687-0.687-0.687-0.380 0.062-0.687-0.158-0.687-0.380-0.687 0.997-0.329 0.468-0.687 Mabs 0.636 1.196 1.196 0.742 1.202 1.196 1.196 1.196 1.196 1.202 0.631 1.196 0.613 1.196 1.202 1.196 0.577 0.737 0.743 1.196 Phase annealing cycle: 6 Beta = 0.05281 Ralpha 0.473 0.028 0.028 0.279 0.028 0.028 0.028 0.028 0.028 0.028 0.490 0.028 0.534 0.028 0.028 0.028 0.618 0.282 0.289 0.028 Nqual -0.385-0.687-0.687-0.380-0.380-0.687-0.687-0.687-0.687-0.380-0.177-0.687-0.154-0.687-0.380-0.687 0.728-0.330 0.468-0.687 Mabs 0.636 1.196 1.196 0.737 1.202 1.196 1.196 1.196 1.196 1.202 0.631 1.196 0.613 1.196 1.202 1.196 0.590 0.737 0.743 1.196 Phase annealing cycle: 7 Beta = 0.05868 Ralpha 0.476 0.028 0.028 0.278 0.028 0.028 0.028 0.028 0.028 0.028 0.487 0.028 0.530 0.028 0.028 0.028 0.607 0.281 0.289 0.028 Nqual -0.373-0.687-0.687-0.359-0.380-0.687-0.687-0.687-0.687-0.380-0.360-0.687-0.195-0.687-0.380-0.687 0.755-0.314 0.468-0.687 Mabs 0.635 1.196 1.196 0.740 1.202 1.196 1.196 1.196 1.196 1.202 0.630 1.196 0.615 1.196 1.202 1.196 0.594 0.737 0.743 1.196 Phase annealing cycle: 8 Beta = 0.06520 Ralpha 0.462 0.028 0.028 0.282 0.028 0.028 0.028 0.028 0.028 0.028 0.484 0.028 0.528 0.028 0.028 0.028 0.578 0.276 0.289 0.028 Nqual -0.396-0.687-0.687-0.345-0.380-0.687-0.687-0.687-0.687-0.380-0.344-0.687-0.192-0.687-0.380-0.687 0.442-0.339 0.468-0.687 Mabs 0.642 1.196 1.196 0.738 1.202 1.196 1.196 1.196 1.196 1.202 0.632 1.196 0.615 1.196 1.202 1.196 0.599 0.738 0.743 1.196 Phase annealing cycle: 9 Beta = 0.07245 Ralpha 0.485 0.028 0.028 0.278 0.028 0.028 0.028 0.028 0.028 0.028 0.495 0.028 0.528 0.028 0.028 0.028 0.519 0.277 0.289 0.028 Nqual -0.398-0.687-0.687-0.338-0.380-0.687-0.687-0.687-0.687-0.380-0.330-0.687-0.192-0.687-0.380-0.687 0.059-0.320 0.468-0.687 Mabs 0.634 1.196 1.196 0.738 1.202 1.196 1.196 1.196 1.196 1.202 0.628 1.196 0.615 1.196 1.202 1.196 0.621 0.738 0.743 1.196 Phase annealing cycle: 10 Beta = 0.08050 Ralpha 0.476 0.028 0.028 0.284 0.028 0.028 0.028 0.028 0.028 0.028 0.503 0.028 0.528 0.028 0.028 0.028 0.494 0.278 0.289 0.028 Nqual -0.391-0.687-0.687-0.328-0.380-0.687-0.687-0.687-0.687-0.380-0.364-0.687-0.192-0.687-0.380-0.687 0.791-0.313 0.468-0.687 Mabs 0.637 1.196 1.196 0.735 1.202 1.196 1.196 1.196 1.196 1.202 0.624 1.196 0.615 1.196 1.202 1.196 0.636 0.738 0.743 1.196 Phase refinement cycle: 1 Ralpha 2.378 0.224 0.224 1.717 0.181 0.224 0.224 0.224 0.224 0.181 2.841 0.224 2.561 0.224 0.181 0.224 1.972 1.713 1.556 0.224 Nqual -0.479 0.057 0.057-0.136-0.617 0.057 0.057 0.057 0.057-0.617 0.349 0.057-0.293 0.057-0.617 0.057-0.107-0.136-0.448 0.057 Mabs 0.372 0.704 0.704 0.418 0.731 0.704 0.704 0.704 0.704 0.731 0.348 0.704 0.360 0.704 0.731 0.704 0.397 0.419 0.433 0.704 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.455 -0.459 0.173 0.652 0.696 --+-- -++++ -+-++ +--+- +++++ ----- ++ 810089. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1953293. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1377857. 0.325 -0.326 -0.041 0.716 0.715 ++-+- +++-+ +---+ ----+ --+-- +++++ ++ 597829. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 891993. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 265661. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1328305. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 350069. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1750345. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 363117. 0.774 -0.089 0.047 0.547 1.515 --++- ++-+- +++-+ -+-+- --+-- +---- -+ 1815585. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 689317. 0.528 -0.691 0.118 0.623 0.595 --+-- ---+- ---+- +++-- +-++- -+--+ +- 1349433. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 455709. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 181393. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 906965. 0.370 -0.178 -0.166 0.697 0.966 --+-+ +-++- -+--- ++--+ ++++- -+--+ -- 340521. 0.325 -0.326 -0.041 0.716 0.715 ++-+- +++-+ +---+ ----+ --+-- +++++ ++ 1702605. 0.343 -0.616 -0.319 0.718 0.454 +--+- +++-+ +--++ +---- --++- -+-++ ++ 124417. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 622085. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1013273. 0.517 -0.549 -0.263 0.622 0.678 ---++ -+--- ++++- ++--- ---++ ---+- -- 872061. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 166001. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 830005. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 2052873. 0.523 0.373 -0.079 0.626 2.273 --+++ ----+ -+++- ---++ -++-+ ++--+ +- 1875757. 0.523 0.373 -0.079 0.626 2.273 --+++ ----+ -+++- ---++ -++-+ ++--+ +- 990177. 0.427 -0.629 0.010 0.664 0.530 +--+- -+--- +++-- +++-+ ---++ ---+- +- 756581. 0.402 -0.763 0.401 0.678 0.437 -+++- ---++ --++- -++-- +---- -++-+ -- 1685753. 0.389 -0.696 0.063 0.685 0.453 --+-+ +-++- -++-- ++-++ ++-+- -+--+ -- 40157. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 200785. 0.260 -0.347 -0.195 0.768 0.624 -+-++ --+++ -++++ ---+- ++--- -++-+ -+ 469885. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 399017. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1135797. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 303605. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 15369. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1542353. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1035749. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 403405. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 854997. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1261365. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1466601. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 984441. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 851005. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1041549. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1013441. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1132181. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 2052569. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 664841. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 322597. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 719357. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 887205. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1955161. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1878017. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1874237. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1001477. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 718581. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1499633. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1940961. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 177441. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1415041. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 905613. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1482665. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 324329. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 695237. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 513653. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 360909. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 27421. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1262745. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1816769. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 522161. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 18497. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1621645. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 462425. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 603709. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 211797. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1705801. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1308801. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1182877. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 246745. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1832437. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1475005. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1947681. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1923401. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1089381. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 742953. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 865945. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1092493. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1253649. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1330385. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1140665. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 2023909. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 617645. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1756857. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 677105. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1046009. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 572853. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1131057. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 480629. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1643025. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1013449. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 916945. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1068201. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1089405. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1948605. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 875533. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 625029. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 872941. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1460981. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1337385. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 761253. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 13773. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1787709. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 323073. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1031201. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 74721. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 149317. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 77765. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 567205. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1672841. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1525341. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1803557. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 288593. 0.043 -0.758 0.948 1.259 0.080* -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1492977. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 219517. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 674961. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 99581. 0.051 -0.480 0.953 1.139 0.271 -+++- -+++- +--+- +-+++ -+-+- --+-- -- 1340501. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1887617. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1767049. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1478421. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 253249. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1160761. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1877237. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 66757. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 997577. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1870753. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 2022913. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 241177. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1373193. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1779813. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1958345. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1611337. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1403117. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 380585. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 268521. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1257865. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1960677. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1498377. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1656409. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 975337. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1315325. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 986665. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 366469. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1830761. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 825625. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 6605. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1321. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1348545. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1541629. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 1222961. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 29825. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 485897. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- 154773. 0.043 -0.758 0.948 1.259 0.080 -++-- ++--+ +-+-- -++++ ++--+ +-+-- +- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 70 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 159 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 0 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 1 0.440 - 0.460 3 0.460 - 0.480 1 0.480 - 0.500 0 0.500 - 0.520 1 0.520 - 0.540 1 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 1 0.600 - 9.999 19 256. Phase sets refined - best is code 288593. with CFOM = 0.0799 1.5 seconds CPU time Tangent expanded to 1492 out of 1492 E greater than 1.200 Highest memory used = 6099 / 8356 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 2 24 GRID -1.190 -2 -2 1.190 2 2 E-Fourier for 2007src1544 in P2(1)/n Maximum = 663.55, minimum = -90.84 highest memory used = 8911 / 14505 0.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height AG1 0.3012 0.2098 0.2359 1.0000 663.6 BR2 0.7415 0.1699 0.7597 1.0000 278.2 Peak list optimization RE = 0.159 for 31 surviving atoms and 1492 E-values Highest memory used = 1726 / 13428 0.2 seconds CPU time E-Fourier for 2007src1544 in P2(1)/n Maximum = 666.68, minimum = -110.58 highest memory used = 8927 / 14505 0.1 seconds CPU time Peak list optimization RE = 0.159 for 31 surviving atoms and 1492 E-values Highest memory used = 1742 / 13428 0.1 seconds CPU time E-Fourier for 2007src1544 in P2(1)/n Maximum = 671.59, minimum = -85.06 highest memory used = 8927 / 14505 0.0 seconds CPU time Molecule 1 scale 0.634 inches = 1.611 cm per Angstrom 24 6 18 8 3 29 22 7 10 31 17 42 43 28 11 2 33 35 25 33 35 AG1 BR2 40 34 4 34 32 5 1 41 16 12 13 30 20 39 23 14 36 27 19 9 21 15 38 37 26 43 AG1 BR2 Atom Peak x y z SOF Height Distances and Angles AG1 0. 0.3012 0.2098 0.2359 1.000 1.96 0 BR2 2.389 0 1 2.015 73.6 0 2 2.302 31.4 105.0 0 3 3.481 122.8 115.1 106.7 0 4 2.084 177.0 105.4 149.6 60.2 0 5 2.384 147.7 74.1 179.1 73.7 31.3 0 9 3.440 107.4 66.4 123.2 128.4 69.7 56.6 0 10 3.229 135.6 132.1 109.7 22.8 47.1 71.0 116.0 0 11 3.037 162.8 119.6 133.4 43.3 19.8 47.5 88.8 27.4 0 13 2.948 152.9 89.9 155.5 83.5 24.3 25.1 45.5 71.3 43.9 0 14 3.124 125.8 65.4 146.4 106.3 51.6 33.3 23.4 98.5 71.4 28.2 0 19 3.685 104.8 89.3 107.3 130.4 72.3 72.8 25.8 110.1 87.3 52.5 43.7 0 22 3.709 123.6 92.4 120.3 23.3 59.1 59.8 116.2 41.4 49.4 77.5 92.8 0 29 3.537 110.5 95.9 105.2 21.2 72.4 74.9 131.0 43.9 59.6 92.2 107.7 0 31 3.218 147.1 115.6 126.3 24.3 35.9 54.3 105.0 17.9 19.8 59.6 84.5 0 34 3.645 128.0 57.6 154.2 70.1 52.2 25.1 70.3 77.6 62.3 50.1 48.7 0 41 3.457 139.5 65.9 170.8 77.4 39.6 8.3 55.5 77.3 55.1 31.5 32.4 6 43 3.559 43.3 54.8 63.9 93.3 138.5 115.4 118.7 115.2 133.1 139.2 119.8 BR2 0. 0.2415 0.3301 0.2597 1.000 0.50 0 AG1 2.389 0 2 1.272 70.5 0 42 1.955 104.4 41.3 6 43 2.448 94.8 120.2 95.0 1 137. 0.1085 0.2099 0.2955 1.000 1.91 0 AG1 2.015 2 87. 0.3563 0.3264 0.2164 1.000 0.58 0 AG1 2.302 0 BR2 1.272 78.1 0 42 1.306 143.8 98.6 3 85. 0.2317 0.1329 0.0020 1.000 3.14 0 AG1 3.481 0 10 1.350 68.1 0 18 1.464 119.1 115.6 0 22 1.467 87.1 124.5 119.8 0 29 1.295 81.8 148.2 87.4 40.5 0 31 1.434 67.5 42.1 155.5 82.9 117.1 4 77. 0.3580 0.1044 0.2232 1.000 3.23 0 AG1 2.084 0 5 1.241 87.8 0 11 1.288 126.9 127.0 0 13 1.353 116.5 59.1 115.9 0 31 1.959 105.5 110.6 31.3 135.4 5 75. 0.2403 0.0895 0.2569 1.000 3.38 0 AG1 2.384 0 4 1.241 60.9 0 13 1.284 102.8 64.8 0 14 1.731 97.5 110.2 57.0 0 34 1.797 120.7 142.6 135.9 106.6 0 39 2.016 153.8 123.2 63.7 56.3 73.3 0 40 1.879 144.3 113.8 105.6 116.0 40.1 61.1 0 41 1.151 154.3 144.7 95.7 77.6 40.9 32.4 40.4 6 72. 0.3611 0.2100 -0.1034 1.000 2.32 0 8 1.381 0 18 1.402 116.5 0 24 1.527 125.3 118.2 7 69. 0.5320 0.1475 0.0424 1.000 2.90 0 8 1.413 0 10 1.450 114.5 0 17 1.468 120.8 124.6 8 63. 0.5094 0.1938 -0.0393 1.000 2.43 0 6 1.381 0 7 1.413 125.1 9 61. 0.3762 0.1286 0.4637 1.000 2.68 0 AG1 3.440 0 14 1.365 65.2 0 19 1.610 85.6 120.7 0 21 1.379 120.2 123.2 116.1 10 60. 0.3827 0.1190 0.0587 1.000 3.23 0 AG1 3.229 0 3 1.350 89.1 0 7 1.450 106.6 125.0 0 11 1.496 69.1 117.9 117.0 0 31 1.004 80.4 73.4 159.5 46.6 11 59. 0.3977 0.0749 0.1495 1.000 3.66 0 AG1 3.037 0 4 1.288 33.3 0 10 1.496 83.5 116.5 0 28 1.428 159.6 129.0 111.1 0 31 1.088 89.6 110.8 42.1 92.3 12 59. 0.6228 -0.0054 0.2935 1.000 4.45 0 20 1.545 0 25 1.575 110.2 13 59. 0.3778 0.0648 0.3061 1.000 3.62 0 AG1 2.948 0 4 1.353 39.3 0 5 1.284 52.1 56.1 0 14 1.491 82.5 119.1 76.8 0 20 1.507 159.8 131.5 145.2 109.4 0 39 1.850 125.1 128.1 77.8 63.6 75.2 0 41 1.807 90.0 91.2 39.3 68.0 109.5 38.7 14 59. 0.2996 0.0877 0.3853 1.000 3.26 0 AG1 3.124 0 5 1.731 49.2 0 9 1.365 91.4 140.3 0 13 1.491 69.3 46.2 123.2 0 23 1.437 109.1 84.3 119.0 117.8 0 39 1.787 119.1 69.9 148.8 68.0 59.7 0 41 1.862 83.7 37.1 169.1 64.1 54.3 38.8 15 57. 0.1354 0.1303 0.5258 1.000 2.61 0 21 1.447 0 26 1.495 120.2 0 27 1.455 117.2 122.1 0 36 1.314 104.1 119.7 49.0 0 38 1.560 140.8 72.2 58.7 98.7 16 56. 0.0540 0.0215 0.2828 1.000 4.19 0 23 1.567 0 33 1.542 165.1 0 34 1.088 104.9 63.1 0 39 1.553 63.2 129.3 118.6 0 40 1.480 125.6 56.7 56.5 81.6 0 41 1.052 69.5 110.7 67.8 51.3 56.1 17 55. 0.6956 0.1328 0.1052 1.000 2.99 0 7 1.468 0 35 1.979 162.4 18 55. 0.2238 0.1777 -0.0845 1.000 2.70 0 3 1.464 0 6 1.402 123.0 0 29 1.910 42.6 154.0 19 55. 0.5621 0.1529 0.4772 1.000 2.36 0 AG1 3.685 0 9 1.610 68.6 20 54. 0.4751 -0.0010 0.3390 1.000 4.36 0 12 1.545 0 13 1.507 111.1 21 54. 0.3016 0.1522 0.5347 1.000 2.32 0 9 1.379 0 15 1.447 117.5 0 43 1.994 113.5 123.9 22 53. 0.0814 0.1040 0.0196 1.000 3.48 0 AG1 3.709 0 3 1.467 69.6 0 29 0.970 72.3 60.1 0 31 1.920 60.2 47.8 102.3 23 53. 0.1345 0.0662 0.3769 1.000 3.54 0 14 1.437 0 16 1.567 115.5 0 27 1.284 120.4 124.1 0 36 1.851 99.6 131.6 38.1 0 39 1.634 70.9 58.0 143.9 169.8 0 41 1.553 76.9 39.4 161.1 138.3 44.7 24 46. 0.3360 0.2591 -0.1926 1.000 1.83 0 6 1.527 25 45. 0.5653 -0.0264 0.1806 1.000 4.83 0 12 1.575 0 28 1.495 114.8 26 45. 0.0535 0.1473 0.6060 1.000 2.33 0 15 1.495 0 38 1.801 55.5 27 45. 0.0620 0.0837 0.4438 1.000 3.26 0 15 1.455 0 23 1.284 122.6 0 30 1.907 105.9 96.1 0 36 1.155 59.1 98.6 54.1 0 38 1.480 64.2 144.8 116.0 111.6 28 44. 0.4028 0.0020 0.1268 1.000 4.56 0 11 1.428 0 25 1.495 108.6 0 31 1.829 36.5 139.8 29 31. 0.0838 0.1522 -0.0025 1.000 2.93 0 AG1 3.537 0 3 1.295 77.0 0 18 1.910 103.1 50.0 0 22 0.970 92.6 79.4 119.8 30 29. -0.1072 0.1366 0.3578 1.000 2.74 0 27 1.907 0 36 1.545 37.3 31 28. 0.3071 0.0855 0.0803 1.000 3.62 0 AG1 3.218 0 3 1.434 88.2 0 4 1.959 38.6 126.6 0 10 1.004 81.7 64.5 101.3 0 11 1.088 70.7 150.2 37.9 91.2 0 22 1.920 88.7 49.3 110.5 113.3 145.6 0 28 1.829 118.9 152.7 80.6 113.5 51.3 128.2 32 28. -0.1259 -0.0759 0.2082 1.000 5.45 0 33 1.590 33 27. -0.0491 -0.0046 0.1814 1.000 4.62 0 16 1.542 0 32 1.590 103.5 0 34 1.430 42.7 144.8 0 40 1.437 59.5 127.6 52.3 5 35 1.914 72.0 126.3 46.2 97.0 34 27. 0.0339 0.0583 0.2211 1.000 3.81 0 AG1 3.645 0 5 1.797 34.2 0 16 1.088 119.7 92.8 0 33 1.430 157.7 137.3 74.1 0 40 1.263 100.1 73.5 77.6 64.1 0 41 1.194 71.5 39.1 54.7 109.9 61.0 5 35 1.386 103.1 136.1 111.7 85.6 145.2 152.1 35 26. 0.8804 0.0883 0.2018 1.000 3.41 0 17 1.979 3 33 1.914 121.3 4 34 1.386 148.5 48.1 36 25. 0.0608 0.1438 0.4327 1.000 2.56 0 15 1.314 0 23 1.851 97.4 0 27 1.155 71.9 43.3 0 30 1.545 141.1 89.9 88.7 37 24. -0.1118 0.0350 0.5625 1.000 3.73 0 38 1.466 38 24. 0.0351 0.0646 0.5414 1.000 3.39 0 15 1.560 0 26 1.801 52.2 0 27 1.480 57.1 103.3 0 37 1.466 149.3 101.9 128.1 39 23. 0.2318 0.0027 0.3382 1.000 4.34 0 5 2.016 0 13 1.850 38.5 0 14 1.787 53.7 48.4 0 16 1.553 72.6 111.0 98.9 0 23 1.634 70.8 91.9 49.4 58.9 0 40 1.983 56.0 83.1 108.5 47.6 96.6 0 41 1.214 30.6 68.7 73.9 42.5 64.1 37.0 40 23. 0.1203 0.0116 0.1951 1.000 4.39 0 5 1.879 0 16 1.480 78.4 0 33 1.437 129.8 63.8 0 34 1.263 66.4 45.9 63.6 0 39 1.983 62.9 50.8 108.7 86.4 0 41 1.249 36.6 44.3 106.3 56.7 35.8 41 23. 0.1632 0.0443 0.2754 1.000 3.91 0 AG1 3.457 0 5 1.151 17.4 0 13 1.807 58.5 45.0 0 14 1.862 63.9 65.2 47.9 0 16 1.052 137.3 153.7 158.1 118.8 0 23 1.553 92.1 103.5 96.3 48.7 71.0 0 34 1.194 89.4 100.0 144.2 134.4 57.5 100.6 0 39 1.214 126.2 117.0 72.6 67.3 86.2 71.2 142.9 0 40 1.249 110.2 103.0 111.5 159.2 79.6 150.6 62.2 107.3 42 22. 0.3167 0.3804 0.1573 1.000 0.00 0 BR2 1.955 0 2 1.306 40.0 43 22. 0.4576 0.1773 0.6631 1.000 1.87 0 21 1.994 Atom Code x y z Height Symmetry transformation AG1 1 0.8012 0.2902 0.7359 0.41 0.5000+X 0.5000-Y 0.5000+Z BR2 2 0.7415 0.1699 0.7597 1.83 0.5000+X 0.5000-Y 0.5000+Z 33 3 0.9509 -0.0046 0.1814 4.54 1.0000+X 0.0000+Y 0.0000+Z 34 4 1.0339 0.0583 0.2211 3.73 1.0000+X 0.0000+Y 0.0000+Z 35 5 -0.1196 0.0883 0.2018 3.49 -1.0000+X 0.0000+Y 0.0000+Z 43 6 -0.0424 0.3227 0.1631 0.71 -0.5000+X 0.5000-Y -0.5000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src1544 finished at 08:09:05 Total CPU time: 2.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++