++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XS - CRYSTAL STRUCTURE SOLUTION - SHELXTL Ver. 6.12 W95/98/NT/2000/ME + + Copyright(c) 2001 Bruker AXS All Rights Reserved + + shelxs started at 15:26:25 on 14-Jun-2009 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src0647 in P2(1)/n CELL 0.71073 11.3163 11.8126 33.2617 90.000 99.350 90.000 ZERR 4.00 0.0003 0.0002 0.0007 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H S BR UNIT 184 232 12 8 V = 4387.18 At vol = 21.5 F(000) = 1808.0 mu = 2.02 mm-1 Max single Patterson vector = 62.0 cell wt = 3467.70 rho = 1.313 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 -3.00 0.00 4.00 0.81 0.18 Observed but should be systematically absent 1.00 0.00 6.00 0.75 0.13 Observed but should be systematically absent 1.00 0.00 6.00 1.00 0.24 Observed but should be systematically absent 1.00 0.00 6.00 0.72 0.18 Observed but should be systematically absent 49377 Reflections read, of which 1253 rejected Maximum h, k, l and 2-Theta = 14. 15. 43. 55.51 10052 Unique reflections, of which 8088 observed R(int) = 0.0677 R(sigma) = 0.0589 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) 26. 67. 187. 274. 352. 418. 306. 401. 536. 722. 970. 1350. 1826. N(measured) 26. 67. 192. 276. 356. 429. 317. 418. 566. 790. 1136. 1695. 2663. N(theory) 39. 67. 192. 276. 356. 430. 318. 419. 566. 791. 1143. 1702. 2667. 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 = 20542 / 50260 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 2793 2349 2013 1688 1388 1132 951 768 627 485 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.980 0.908 0.796 0.944 0.3 seconds elapsed time SUMMARY OF PARAMETERS FOR 2009src0647 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 16 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 279 mtpr 40 mnqr 10 TREF np 256. nE 498 kapscal 0.900 ntan 2 wn -0.778 FMAP code 8 PLAN npeaks -81 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 279 Reflections and 3667. unique TPR for phase annealing 498 Phases refined using 15773. unique TPR 805 Reflections and 31584. unique TPR for R(alpha) 0.2 seconds elapsed time 4342 Unique negative quartets found, 2928 used for phase refinement 0.2 seconds elapsed time Highest memory used to derive phase relations = 13735 / 57733 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 2 10 3.145 0.41 4 0 18 2.718 0.08 -6 0 8 2.630 0.98 2 2 2 2.213 0 6 8 3.027 0.39 -2 8 6 2.793 0.43 2 0 12 2.053 0.10 -6 8 14 2.997 0.58 6 8 12 2.918 0.54 2 0 26 2.674 0.87 0 8 18 2.640 0.55 -8 0 20 2.052 0.78 -6 0 26 2.516 0.99 4 2 28 2.867 0.46 0 0 26 2.210 0.07 -6 6 24 2.634 0.48 -2 2 24 2.680 0.53 -4 8 2 2.378 0.43 8 0 18 2.333 0.60 -2 6 16 2.169 0.46 -10 0 8 2.029 0.06 6 2 20 2.447 0.44 10 0 10 2.028 0.29 -4 2 10 1.939 0.51 -8 8 2 2.232 0.43 -6 8 8 2.069 0.47 -4 6 16 2.487 0.41 2 6 4 2.012 0.76 -4 8 20 2.162 0.43 4 6 10 2.052 0.53 -6 2 22 2.136 0.43 6 2 2 1.932 0.73 6 0 14 2.006 0.79 -4 2 32 2.836 0.44 2 6 18 2.556 0.42 -8 0 4 1.906 0.95 -6 2 6 1.989 0.43 -8 6 12 2.020 0.43 4 4 4 2.644 0.83 0 8 20 2.032 0.43 -4 6 10 1.947 0.45 -6 6 4 1.932 0.45 -8 2 10 1.988 0.69 -8 2 24 2.406 0.42 -4 8 14 2.087 0.43 -4 2 6 2.047 0.46 2 8 10 1.946 0.45 -10 2 18 2.014 0.56 -6 6 18 1.984 0.43 8 6 4 2.637 0.48 2 6 20 2.029 0.52 -4 10 4 2.087 0.72 -2 0 14 1.626 0.98 0 0 20 1.499 0.95 -2 0 26 1.704 0.13 4 0 4 1.501 0.87 6 0 4 1.622 0.10 -2 6 22 2.065 0.43 6 6 2 1.684 0.47 2 2 16 1.760 0.45 2 8 12 1.667 0.79 0 4 28 2.254 0.43 -2 4 16 1.863 0.54 4 2 14 1.828 0.59 -2 10 16 1.974 0.47 -4 0 24 1.859 0.20 0 6 18 1.799 0.43 -8 0 14 1.525 0.35 0 6 28 1.869 0.50 8 2 8 1.805 0.50 -2 2 26 2.286 0.42 2 8 6 1.532 0.44 4 0 26 1.650 0.94 -8 2 6 1.860 0.44 8 0 6 1.541 0.07 0 2 28 1.746 0.56 4 2 2 1.693 0.47 -2 8 18 2.174 0.42 4 8 18 1.655 0.80 -4 2 30 1.861 0.47 -4 6 4 1.549 0.47 2 6 22 1.567 0.46 4 2 12 1.842 0.43 0 10 8 1.733 0.45 -4 8 6 1.807 0.52 Expected value of Sigma-1 = 0.674 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 4 0 18 2.718 180 sigma-1 = 0.081 -6 0 8 2.630 0 sigma-1 = 0.983 0 6 8 3.027 random phase 2 2 1 3.144 random phase -1 2 7 2.651 random phase -3 1 1 3.107 random phase 2 0 12 2.053 180 sigma-1 = 0.099 2 0 26 2.674 0 sigma-1 = 0.866 2 1 3 2.721 random phase -1 6 9 2.729 random phase 2 3 11 2.595 random phase -6 0 26 2.516 0 sigma-1 = 0.993 0 0 26 2.210 180 sigma-1 = 0.070 2 3 0 2.219 random phase 3 3 9 2.157 random phase -10 0 8 2.029 180 sigma-1 = 0.063 5 4 3 2.613 random phase -4 1 18 2.244 random phase -2 5 2 1.988 random phase 3 1 1 2.067 random phase 3 1 0 2.227 random phase -8 0 4 1.906 0 sigma-1 = 0.948 -1 4 17 2.380 random phase 4 4 4 2.644 0 sigma-1 = 0.833 -4 2 6 2.047 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 220 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 15083 / 147156 0.1 seconds elapsed time STRUCTURE SOLUTION for 2009src0647 in P2(1)/n Phase annealing cycle: 1 Beta = 0.04014 Ralpha 0.048 0.028 0.213 0.201 0.041 0.274 0.029 0.031 0.211 0.243 0.263 0.030 0.382 0.361 0.139 0.028 0.044 0.028 0.641 0.395 Nqual -0.812-0.942-0.506-0.012-0.132-0.047-0.939-0.928-0.366-0.054-0.258-0.967-0.640-0.137-0.091-0.879-0.119-0.949-0.216-0.669 Mabs 1.063 1.159 0.768 0.782 1.054 0.729 1.163 1.137 0.774 0.758 0.739 1.164 0.674 0.682 0.851 1.140 1.072 1.175 0.577 0.667 Phase annealing cycle: 2 Beta = 0.04460 Ralpha 0.034 0.034 0.173 0.169 0.043 0.171 0.034 0.034 0.142 0.214 0.223 0.034 0.315 0.286 0.040 0.034 0.041 0.034 0.453 0.279 Nqual -0.975-0.975-0.588-0.015-0.119-0.055-0.975-0.975-0.537-0.383-0.417-0.975-0.734-0.315-0.142-0.975-0.066-0.975-0.485-0.774 Mabs 1.224 1.224 0.826 0.835 1.113 0.825 1.224 1.224 0.859 0.792 0.777 1.224 0.717 0.730 1.077 1.224 1.114 1.224 0.643 0.734 Phase annealing cycle: 3 Beta = 0.04956 Ralpha 0.034 0.034 0.171 0.170 0.043 0.172 0.034 0.034 0.122 0.215 0.220 0.034 0.281 0.276 0.041 0.034 0.042 0.034 0.399 0.252 Nqual -0.975-0.975-0.570 0.124-0.096-0.133-0.975-0.975-0.473-0.426-0.362-0.975-0.717-0.254-0.078-0.975-0.067-0.975-0.412-0.751 Mabs 1.224 1.224 0.827 0.834 1.115 0.825 1.224 1.224 0.883 0.795 0.782 1.224 0.735 0.736 1.114 1.224 1.115 1.224 0.666 0.751 Phase annealing cycle: 4 Beta = 0.05506 Ralpha 0.034 0.034 0.168 0.165 0.043 0.172 0.034 0.034 0.114 0.212 0.221 0.034 0.267 0.260 0.043 0.034 0.042 0.034 0.392 0.246 Nqual -0.975-0.975-0.594 0.068-0.088-0.146-0.975-0.975-0.510-0.448-0.399-0.975-0.637-0.281-0.116-0.975-0.069-0.975-0.349-0.739 Mabs 1.224 1.224 0.831 0.839 1.114 0.824 1.224 1.224 0.899 0.796 0.779 1.224 0.749 0.744 1.112 1.224 1.115 1.224 0.672 0.757 Phase annealing cycle: 5 Beta = 0.06118 Ralpha 0.034 0.034 0.170 0.165 0.043 0.169 0.034 0.034 0.114 0.212 0.222 0.034 0.255 0.269 0.043 0.034 0.043 0.034 0.383 0.250 Nqual -0.975-0.975-0.592 0.104-0.113-0.130-0.975-0.975-0.538-0.425-0.341-0.975-0.622-0.248-0.120-0.975-0.091-0.975-0.587-0.744 Mabs 1.224 1.224 0.830 0.835 1.113 0.823 1.224 1.224 0.898 0.797 0.780 1.224 0.756 0.740 1.114 1.224 1.115 1.224 0.677 0.758 Phase annealing cycle: 6 Beta = 0.06798 Ralpha 0.034 0.034 0.167 0.171 0.043 0.172 0.034 0.034 0.114 0.209 0.220 0.034 0.260 0.269 0.043 0.034 0.043 0.034 0.374 0.250 Nqual -0.975-0.975-0.597-0.065-0.087-0.194-0.975-0.975-0.538-0.363-0.316-0.975-0.719-0.268-0.123-0.975-0.086-0.975-0.613-0.739 Mabs 1.224 1.224 0.832 0.836 1.116 0.822 1.224 1.224 0.898 0.799 0.783 1.224 0.751 0.741 1.113 1.224 1.114 1.224 0.684 0.758 Phase annealing cycle: 7 Beta = 0.07553 Ralpha 0.034 0.034 0.169 0.170 0.043 0.175 0.034 0.034 0.115 0.209 0.222 0.034 0.268 0.253 0.043 0.034 0.042 0.034 0.368 0.252 Nqual -0.975-0.975-0.584-0.039-0.083-0.182-0.975-0.975-0.528-0.367-0.362-0.975-0.645-0.253-0.088-0.975-0.069-0.975-0.590-0.746 Mabs 1.224 1.224 0.831 0.836 1.115 0.822 1.224 1.224 0.900 0.802 0.780 1.224 0.748 0.753 1.115 1.224 1.115 1.224 0.685 0.756 Phase annealing cycle: 8 Beta = 0.08392 Ralpha 0.034 0.034 0.168 0.168 0.041 0.168 0.034 0.034 0.115 0.206 0.223 0.034 0.246 0.243 0.041 0.034 0.042 0.034 0.351 0.253 Nqual -0.975-0.975-0.590 0.050-0.066-0.174-0.975-0.975-0.550-0.373-0.421-0.975-0.624-0.298-0.068-0.975-0.085-0.975-0.609-0.745 Mabs 1.224 1.224 0.832 0.838 1.114 0.826 1.224 1.224 0.896 0.803 0.777 1.224 0.758 0.761 1.114 1.224 1.114 1.224 0.693 0.757 Phase annealing cycle: 9 Beta = 0.09325 Ralpha 0.034 0.034 0.168 0.168 0.041 0.177 0.034 0.034 0.116 0.205 0.224 0.034 0.246 0.234 0.042 0.034 0.042 0.034 0.332 0.253 Nqual -0.975-0.975-0.590 0.048-0.066-0.207-0.975-0.975-0.524-0.273-0.438-0.975-0.621-0.354-0.082-0.975-0.082-0.975-0.524-0.750 Mabs 1.224 1.224 0.832 0.839 1.114 0.822 1.224 1.224 0.900 0.805 0.774 1.224 0.758 0.765 1.114 1.224 1.114 1.224 0.703 0.756 Phase annealing cycle: 10 Beta = 0.10361 Ralpha 0.034 0.034 0.166 0.168 0.042 0.177 0.034 0.034 0.114 0.185 0.225 0.034 0.252 0.220 0.041 0.034 0.041 0.034 0.321 0.250 Nqual -0.975-0.975-0.591 0.099-0.069-0.209-0.975-0.975-0.516-0.464-0.434-0.975-0.633-0.395-0.066-0.975-0.066-0.975-0.491-0.734 Mabs 1.224 1.224 0.833 0.839 1.115 0.821 1.224 1.224 0.901 0.828 0.777 1.224 0.755 0.774 1.114 1.224 1.114 1.224 0.711 0.758 Phase refinement cycle: 1 Ralpha 0.221 0.221 1.357 1.343 0.367 1.390 0.221 0.221 1.080 1.309 1.437 0.221 1.881 1.663 0.371 0.221 0.371 0.221 1.901 1.703 Nqual -0.953-0.953-0.508-0.040-0.107-0.140-0.953-0.953-0.217-0.097-0.544-0.953-0.522-0.341-0.103-0.953-0.103-0.953-0.590-0.643 Mabs 0.715 0.715 0.454 0.457 0.646 0.451 0.715 0.715 0.489 0.460 0.445 0.715 0.405 0.425 0.645 0.715 0.645 0.715 0.405 0.421 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 810089. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1953293. 0.243 -0.648 0.375 0.773 0.260 --++- ---++ ++-+- +--++ ---++ --+++ +-++- ++-++ -+--+ --++- +--+- +-++- +---+ 1377857. 0.251 -0.205 0.079 0.770 0.580 ----- ++--- +-+++ +--+- -+++- ++-++ ++--+ -+++- -++-+ -++-+ --++- +--++ -++-- 597829. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 891993. 0.255 -0.118 0.362 0.758 0.691 +-+-+ ---++ ++--- -+-+- -+--+ -+-+- -++-+ +-+++ +-+++ +---+ -+-++ +--++ +-++- 265661. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1328305. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 350069. 0.196 -0.154 0.420 0.822 0.586 +---+ ---++ +++-- -++-- -++++ ++--- --+-+ +-++- --+-+ +--+- -++++ +-+++ +-++- 1750345. 0.212 -0.051 0.420 0.804 0.740 +---+ ---++ +++-- -++-- -++++ ++--- --+-+ +-++- --+-+ +--+- -++++ +-+++ +-++- 363117. 0.232 -0.756 0.561 0.788 0.233 --++- -+-++ -+++- ---+- ---++ -++-+ --++- ++-++ -+-++ --+-+ --+-- +--+- --++- 1815585. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 689317. 0.377 -0.670 0.286 0.684 0.389 +-+++ ++--- +-+-+ -++-+ ---+- --++- -+-+- ---++ +--++ ++-++ +++++ +-+-- -+-++ 1349433. 0.273 -0.244 0.423 0.744 0.558 +-+-+ ---++ ++--- -+-+- -+--+ -+-+- -++-+ +-+++ +-+++ +---+ -+-+- +--++ +-++- 455709. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 181393. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 906965. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 340521. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1702605. 0.331 -0.778 -0.155 0.707 0.331 -++-- -+-+- -+++- -+--+ +-+-- -+--- --+++ -++++ +++-- ++-++ ++--+ ++++- ----+ 124417. 0.308 -0.790 0.235 0.726 0.308 --+-+ -+++- --+++ +---+ -+--+ --+-- ++--- -+-++ +-+-- --++- +++-- +-+-+ -+--+ 622085. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1013273. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 872061. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 166001. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 830005. 0.196 -0.154 0.420 0.822 0.586 +---+ ---++ +++-- -++-- -++++ ++--- --+-+ +-++- --+-+ +--+- -++++ +-+++ +-++- 2052873. 0.255 -0.118 0.362 0.758 0.691 +-+-+ ---++ ++--- -+-+- -+--+ -+-+- -++-+ +-+++ +-+++ +---+ -+-++ +--++ +-++- 1875757. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 990177. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 756581. 0.307 -0.893 0.014 0.737 0.307 ---++ +-+-+ -+-++ -+--- --+-- ++--- +++++ ++++- +---- -++-+ -+-++ +---- +++-- 1685753. 0.269 -0.595 0.570 0.749 0.303 --++- ---++ ++++- +--++ ---++ --+-+ +-++- ++-++ -+-++ --+-- +-+-- +--+- ----+ 40157. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 200785. 0.296 -0.132 0.518 0.736 0.713 +-+-+ -+-++ -++-- ++-+- -+--+ -++-- -++-+ +-+++ +-+-+ +--+- +++-- +-+-+ -++-- 1586817. 0.243 -0.648 0.375 0.773 0.260 --++- ---++ ++-+- +--++ ---++ --+++ +-++- ++-++ -+--+ --++- +--+- +-++- +---+ 170201. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1642629. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 852921. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1518025. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 851005. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1298669. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1131949. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1757525. 0.201 -0.704 0.473 0.817 0.207 ---+- ---++ ++++- +-+-+ --+-+ +-+-+ ++++- ++-+- ++-++ --+-+ +-+++ +---- +-+-+ 1696517. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1217017. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1465441. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 60721. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 76845. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1065297. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 252273. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 665409. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1940961. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1668805. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1848721. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1839241. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 697705. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1968253. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 177441. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 539541. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 289529. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1187309. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 600553. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1612985. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 644529. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1431645. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1391373. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1706773. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1621645. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1720081. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 685525. 0.201 -0.704 0.473 0.817 0.207 ---+- ---++ ++++- +-+-+ --+-+ +-+-+ ++++- ++-+- ++-++ --+-+ +-+++ +---- +-+-+ 22269. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1466081. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1038949. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1904137. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 844345. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 384609. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1681421. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 111345. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1182877. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 701985. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 412661. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1379909. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 952465. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1730937. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1934321. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 637929. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 617645. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2029093. 0.065 -0.276 0.676 1.129 0.317 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 49349. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1923401. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1708153. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1974321. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1947681. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 465057. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1415309. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 623117. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1282997. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 395677. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2001245. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1529965. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 712929. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1643025. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 183389. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 872941. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 534001. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1617617. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1810109. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1479597. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1233589. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 568129. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1358369. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1837765. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1404549. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 594537. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1430601. 0.064 -0.274 0.676 1.128 0.319 --+++ +-+-+ -+++- --++- ---+- -+-+- +-+++ ++++- ---+- -+++- -+++- +-++- +-+-- 1048733. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 549937. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1887409. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 594033. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1572253. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 742597. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 341517. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 113441. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1826241. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1417797. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 538237. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 368629. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 96809. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1849477. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1097585. 0.057 -0.981 0.789 1.285 0.057* +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1611701. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1303673. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 253249. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 546157. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1160761. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1756049. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 769201. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 584233. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1870753. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 66757. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 965157. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1784977. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1835121. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1748853. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2022913. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1725957. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1435781. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 108005. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1397105. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1342605. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1779813. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 767469. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 765277. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 760021. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1830777. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 766269. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2086497. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1359689. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 782429. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1977397. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 91813. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1056773. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1094277. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 257557. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1917837. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 839125. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 174825. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1592401. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 176321. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 983789. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1342457. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2052077. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1746961. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1205013. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 213721. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1882673. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1898541. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1222961. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 705745. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 14521. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 458897. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 687017. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 667717. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1241433. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1541629. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 363025. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1770377. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 326265. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 440409. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 528713. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1424717. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1819157. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1553413. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 142253. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 311869. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 819109. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1559345. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 2040541. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 149125. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1896557. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1731257. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1320665. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1661665. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 824225. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 1223801. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ 730113. 0.057 -0.981 0.789 1.285 0.057 +-+-- +-+-+ -++-- +++++ -+--- --+++ -++-- +--+- +++-- ++--- +-++- +---+ ++-++ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 158 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 5 0.220 - 0.240 2 0.240 - 0.260 2 0.260 - 0.280 2 0.280 - 0.300 0 0.300 - 0.320 64 0.320 - 0.340 1 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 4 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 1 0.460 - 0.480 0 0.480 - 0.500 0 0.500 - 0.520 1 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 1 0.580 - 0.600 5 0.600 - 9.999 7 256. Phase sets refined - best is code 1097585. with CFOM = 0.0571 0.5 seconds elapsed time Tangent expanded to 2793 out of 2793 E greater than 1.200 Highest memory used = 11298 / 15802 0.2 seconds elapsed time FMAP and GRID set by program FMAP 8 3 38 GRID -0.714 -2 -2 0.714 2 2 E-Fourier for 2009src0647 in P2(1)/n Maximum = 464.08, minimum = -78.87 highest memory used = 9210 / 27259 0.0 seconds elapsed time Heavy-atom assignments: x y z s.o.f. Height BR1 0.8972 0.6817 0.0537 1.0000 464.1 BR2 0.6348 0.9417 0.1021 1.0000 383.1 S3 0.0929 0.4996 0.1799 1.0000 225.0 S4 0.2745 0.7602 0.2522 1.0000 218.9 S5 0.3175 0.7453 0.1382 1.0000 206.6 Peak list optimization RE = 0.194 for 47 surviving atoms and 2793 E-values Highest memory used = 2025 / 25137 0.1 seconds elapsed time E-Fourier for 2009src0647 in P2(1)/n Maximum = 454.90, minimum = -89.51 highest memory used = 9250 / 27259 0.0 seconds elapsed time Peak list optimization RE = 0.184 for 51 surviving atoms and 2793 E-values Highest memory used = 2065 / 25137 0.1 seconds elapsed time E-Fourier for 2009src0647 in P2(1)/n Maximum = 458.62, minimum = -62.70 highest memory used = 9250 / 27259 0.0 seconds elapsed time Molecule 1 scale 0.342 inches = 0.868 cm per Angstrom BR2 59 BR1 79 4 63 20 33 66 64 61 753 28 37 44 14 32 41 48 70 5 26 18 71S3 34 67 47 79 19 9 36 46 70 72 22 76 80 2 52 77 S3 62 40 81 75 74 S550 BR*9 8 35 68 45 78 3 69 38 6 55 51 73 17 30 10 43 2* S4 54 47 65 12 56 23 75 25 16 29 59 27 57 11 15 BR2 58 21 13 60 S3 42 31 74 S5 Atom Peak x y z SOF Height Distances and Angles BR1 0. 0.8972 0.6817 0.0537 1.000 0.57 0 4 1.910 0 20 2.815 28.5 0 33 2.822 22.8 51.3 0 59 1.796 143.3 148.7 129.6 11 79 2.828 102.4 121.3 84.4 87.6 BR2 0. 1.1348 0.5583 -0.3979 1.000 1.51 0 10 2.803 0 11 2.782 51.0 0 25 1.865 23.6 27.5 6 47 2.903 84.6 123.3 104.3 7 59 3.157 108.1 159.1 131.6 45.0 S3 0. 0.9071 0.5004 -0.1799 1.000 1.29 0 2 1.790 0 3 1.789 89.3 0 6 2.614 58.6 30.7 0 8 2.617 29.8 59.4 28.8 0 19 2.912 20.2 109.4 78.8 50.0 0 30 2.941 109.0 19.7 50.4 79.2 129.2 0 51 3.164 82.7 23.6 31.6 55.5 101.3 34.5 0 62 1.147 37.6 63.8 38.2 25.6 53.6 81.3 48.6 0 67 2.072 53.0 128.0 102.3 77.7 38.7 141.7 107.6 64.9 0 72 1.148 39.9 128.4 97.9 69.4 20.2 147.9 116.0 67.5 24.4 8 70 2.745 132.0 130.1 153.5 153.7 114.1 112.6 144.5 166.1 101.5 98.8 10 75 3.012 116.4 71.6 87.0 103.0 121.9 63.3 56.1 81.5 92.9 116.9 103.3 12 79 2.646 78.5 139.6 123.7 102.0 63.2 142.1 155.4 115.9 73.1 55.3 53.9 S4 0. 0.7255 0.2398 -0.2522 1.000 1.88 0 3 2.574 0 6 1.794 31.7 0 8 2.892 49.3 17.6 0 12 1.712 58.0 89.8 107.4 0 27 2.971 82.4 114.1 131.7 24.4 0 30 2.577 31.4 63.1 80.8 26.6 51.0 0 51 1.838 40.8 54.5 66.4 60.8 78.3 45.1 0 54 1.205 121.9 105.0 94.1 127.2 116.6 130.0 87.2 0 56 1.189 75.5 92.9 102.4 54.7 56.6 61.4 106.3 161.8 0 57 2.774 82.4 106.8 119.4 42.9 37.8 59.0 102.2 146.3 20.1 0 75 1.215 135.7 124.4 113.6 115.8 99.3 130.7 175.7 97.1 69.4 73.9 S5 0. 0.6825 0.2547 -0.1382 1.000 1.57 0 2 2.582 0 6 2.859 49.0 0 8 1.778 30.6 18.5 0 9 1.767 59.2 108.3 89.8 0 18 2.951 81.5 130.6 112.1 22.3 0 19 2.612 30.8 79.8 61.4 28.5 50.8 0 50 1.170 123.8 109.7 117.9 109.2 96.6 119.5 0 52 2.668 125.4 148.3 144.3 75.6 58.0 100.4 97.8 0 62 3.264 17.7 34.5 17.5 75.1 97.0 46.9 113.3 142.7 0 68 1.627 149.1 120.2 134.0 119.9 101.9 141.2 86.7 44.5 150.8 0 76 1.300 41.0 74.5 60.6 50.5 65.7 36.4 86.9 123.7 43.4 165.2 0 80 1.138 94.4 142.9 124.8 36.0 14.6 63.8 83.7 53.3 108.5 94.3 71.8 9 74 3.275 64.5 52.2 54.0 99.7 111.5 81.4 64.5 159.6 49.8 137.3 49.3 1 84. 0.9399 0.4541 -0.2896 1.000 1.58 0 16 1.415 0 17 1.405 118.3 0 30 1.436 110.0 131.6 0 65 0.987 78.7 49.3 147.6 2 75. 0.8245 0.4196 -0.1484 1.000 1.34 0 S3 1.790 0 S5 2.582 151.0 0 8 1.387 110.3 40.7 0 19 1.378 133.2 75.8 116.5 0 62 1.126 38.5 117.9 81.8 149.0 0 67 1.740 71.9 128.8 143.4 70.9 79.7 0 72 1.169 39.0 168.4 148.3 94.6 67.5 40.0 0 76 1.813 151.2 28.0 58.5 64.6 113.4 101.2 141.3 3 70. 0.8543 0.4079 -0.2216 1.000 1.53 0 S3 1.789 0 S4 2.574 151.0 0 6 1.410 109.0 42.0 0 30 1.395 134.6 74.4 116.4 0 51 1.685 131.2 45.4 64.2 71.9 0 62 1.645 38.7 114.1 74.3 159.6 100.2 4 67. 0.8687 0.6045 0.0026 1.000 0.79 0 BR1 1.910 0 20 1.457 112.8 0 33 1.295 122.2 124.7 5 66. 0.8401 0.5011 -0.0716 1.000 1.07 0 14 1.378 0 19 1.484 108.0 0 28 1.412 123.0 129.0 0 48 1.584 56.0 83.6 124.3 6 66. 0.7777 0.3262 -0.2086 1.000 1.63 0 S3 2.614 0 S4 1.794 146.6 0 S5 2.859 101.3 112.1 0 3 1.410 40.3 106.3 141.6 0 8 1.301 75.7 137.7 25.7 116.0 0 51 1.662 92.7 64.1 132.9 65.9 134.6 0 62 1.855 22.5 157.0 84.8 58.6 60.4 93.0 7 64. 0.3417 0.5852 -0.1010 1.000 2.86 0 41 1.563 0 53 1.353 124.1 8 63. 0.7644 0.3315 -0.1705 1.000 1.52 0 S3 2.617 0 S4 2.892 100.2 0 S5 1.778 148.6 111.2 0 2 1.387 39.9 140.1 108.7 0 6 1.301 75.5 24.7 135.9 115.4 0 62 1.658 17.4 100.1 143.6 42.2 76.6 0 76 1.607 109.1 137.3 44.8 74.2 149.7 99.2 9 63. 0.7398 0.3447 -0.0973 1.000 1.32 0 S5 1.767 0 18 1.478 130.7 0 19 1.353 113.0 116.2 0 76 1.375 46.9 141.1 79.5 0 80 1.079 38.3 92.8 148.9 70.4 10 63. 1.0822 0.5769 -0.3187 1.000 1.38 0 BR2 2.803 0 17 1.478 154.8 0 25 1.325 34.3 120.5 0 43 1.435 124.6 50.0 105.6 0 55 1.217 143.2 54.9 151.1 91.4 0 65 1.720 118.4 38.1 85.0 43.0 92.5 0 73 1.161 114.4 90.6 147.7 87.0 54.0 121.7 11 62. 0.9806 0.4279 -0.3599 1.000 1.71 0 BR2 2.782 0 16 1.409 154.8 0 25 1.419 37.4 117.5 0 58 1.616 135.0 64.2 153.1 12 61. 0.8106 0.3173 -0.2803 1.000 1.80 0 S4 1.712 0 27 1.579 129.0 0 30 1.298 117.1 113.8 0 51 1.798 63.1 138.5 70.1 0 56 1.412 43.4 114.7 113.1 98.9 0 57 1.915 99.7 63.8 109.1 157.0 59.5 13 59. 0.8745 0.1853 -0.3322 1.000 1.67 0 21 1.537 0 27 1.520 118.1 0 57 1.381 44.0 80.1 0 60 1.750 79.8 86.2 98.2 14 58. 0.7862 0.4554 -0.0410 1.000 1.06 0 5 1.378 0 18 1.526 111.8 0 33 1.425 116.7 131.4 0 48 1.402 69.5 79.6 120.1 15 57. 0.7090 0.3279 -0.3568 1.000 2.45 0 23 1.509 0 27 1.552 111.8 0 58 1.832 95.0 65.1 16 56. 0.9201 0.3979 -0.3276 1.000 1.74 0 1 1.415 0 11 1.409 122.5 0 27 1.556 109.0 128.6 0 58 1.618 152.6 64.1 70.7 0 65 1.559 38.4 88.0 139.8 149.6 17 56. 1.0222 0.5441 -0.2842 1.000 1.40 0 1 1.405 0 10 1.478 118.6 0 43 1.233 102.2 63.2 0 55 1.263 146.6 52.0 99.5 0 65 1.068 44.5 83.3 61.7 134.3 0 73 1.889 156.2 37.9 66.5 33.2 114.9 18 56. 0.7164 0.3480 -0.0548 1.000 1.22 0 S5 2.951 0 9 1.478 27.0 0 14 1.526 125.2 98.4 0 26 1.523 97.0 112.5 109.5 0 34 1.523 104.6 115.5 108.5 111.4 0 48 1.878 94.4 76.0 47.3 80.5 155.7 0 80 1.872 8.8 35.1 132.4 89.1 104.0 97.1 19 55. 0.8102 0.4282 -0.1082 1.000 1.23 0 S3 2.912 0 S5 2.612 100.0 0 2 1.378 26.6 73.4 0 5 1.484 115.9 143.9 142.4 0 9 1.353 138.5 38.5 111.9 105.6 0 67 1.832 45.0 122.5 63.8 83.9 145.5 0 72 1.877 12.2 111.6 38.4 104.0 150.0 35.5 0 76 1.744 93.7 26.2 69.9 138.7 50.8 100.3 102.3 20 55. 0.9298 0.6568 -0.0280 1.000 0.77 0 BR1 2.815 0 4 1.457 38.7 0 28 1.430 152.7 114.0 0 63 2.009 118.1 141.4 84.0 0 66 1.149 159.0 154.9 45.9 41.0 21 55. 0.9857 0.1463 -0.3026 1.000 1.15 0 13 1.537 0 31 1.516 113.9 0 57 1.102 60.5 132.5 22 55. 0.8557 0.0559 -0.0062 1.000 0.26 0 36 2.007 0 39 1.988 81.1 0 46 0.843 44.3 47.5 23 53. 0.6613 0.4448 -0.3506 1.000 2.71 0 15 1.509 0 29 1.526 108.9 24 52. 0.4961 0.5815 -0.3770 1.000 3.49 0 29 1.528 0 38 1.518 114.4 25 52. 1.0648 0.5177 -0.3530 1.000 1.51 0 BR2 1.865 0 10 1.325 122.0 0 11 1.419 115.1 122.4 26 52. 0.5844 0.3657 -0.0525 1.000 1.65 0 18 1.523 0 32 1.559 116.2 0 71 1.895 139.7 54.8 27 51. 0.8254 0.3029 -0.3264 1.000 1.93 0 S4 2.971 0 12 1.579 26.6 0 13 1.520 94.1 108.7 0 15 1.552 101.0 113.5 112.4 0 16 1.556 124.0 97.4 112.8 111.2 0 57 1.869 65.4 66.9 46.7 149.9 98.3 0 58 1.836 160.7 145.0 103.3 64.8 56.2 133.3 28 51. 0.9115 0.5996 -0.0664 1.000 0.92 0 5 1.412 0 20 1.430 119.8 0 66 1.038 163.4 52.6 29 50. 0.5447 0.4618 -0.3802 1.000 3.22 0 23 1.526 0 24 1.528 111.1 30 49. 0.8706 0.4017 -0.2622 1.000 1.63 0 S3 2.941 0 S4 2.577 99.8 0 1 1.436 114.3 145.8 0 3 1.395 25.7 74.2 139.8 0 12 1.298 136.1 36.2 109.6 110.4 0 51 1.824 79.4 45.5 141.5 61.4 67.9 31 48. 1.0027 0.0190 -0.3010 1.000 0.95 0 21 1.516 0 42 1.612 112.0 0 74 1.273 127.5 101.8 32 47. 0.5261 0.4756 -0.0727 1.000 2.04 0 26 1.559 0 41 1.434 114.6 0 48 1.983 76.3 164.6 0 71 1.616 73.3 47.3 134.0 33 46. 0.8096 0.5103 -0.0024 1.000 0.89 0 BR1 2.822 0 4 1.295 34.9 0 14 1.425 156.3 121.4 34 45. 0.7689 0.2504 -0.0278 1.000 0.84 0 18 1.523 0 36 1.462 116.2 35 42. 0.4027 0.7300 -0.3370 1.000 3.79 0 38 1.567 0 78 1.959 35.3 36 40. 0.7158 0.1390 -0.0377 1.000 0.93 0 22 2.007 0 34 1.462 93.6 0 46 1.522 22.8 110.6 0 52 1.164 113.5 111.3 117.5 37 40. 0.3052 0.6822 -0.1592 1.000 3.32 0 44 1.202 0 61 2.004 31.4 0 64 1.819 51.5 57.9 38 39. 0.4568 0.6078 -0.3365 1.000 3.48 0 24 1.518 0 35 1.567 110.4 0 78 1.131 132.3 91.6 39 39. 0.7475 -0.0751 -0.0216 1.000 0.53 0 22 1.988 0 40 1.536 136.3 0 46 1.549 23.7 113.4 0 77 0.877 106.8 29.6 84.6 40 38. 0.6170 -0.1051 -0.0189 1.000 0.90 0 39 1.536 0 45 1.571 115.2 0 77 0.886 29.3 142.6 0 81 2.026 173.0 66.1 150.9 41 38. 0.3984 0.4707 -0.0839 1.000 2.49 0 7 1.563 0 32 1.434 113.4 0 71 1.235 153.7 74.2 42 37. 1.1202 -0.0173 -0.2695 1.000 0.41 0 31 1.612 43 37. 1.1174 0.4961 -0.2868 1.000 1.05 0 10 1.435 0 17 1.233 66.8 0 55 1.905 39.7 40.9 0 65 1.187 81.4 52.3 84.7 0 73 1.797 40.2 74.5 33.8 114.4 44 37. 0.1977 0.6841 -0.1637 1.000 3.69 0 37 1.202 0 53 1.857 82.1 0 61 1.162 116.0 48.6 0 64 1.426 87.2 124.8 91.1 0 70 1.192 138.0 69.2 65.9 134.3 45 36. 0.5813 -0.2320 -0.0285 1.000 0.91 0 40 1.571 0 69 1.097 135.0 0 81 1.998 68.0 67.7 46 34. 0.7805 0.0490 -0.0096 1.000 0.51 0 22 0.843 0 36 1.522 112.9 0 39 1.549 108.8 115.6 0 77 1.707 137.0 103.2 30.8 47 33. 0.3629 0.3040 -0.1037 1.000 2.50 0 71 1.214 48 30. 0.6998 0.4993 -0.0721 1.000 1.51 0 5 1.584 0 14 1.402 54.5 0 18 1.878 87.6 53.1 0 32 1.983 172.6 121.8 85.3 50 29. 0.5780 0.2617 -0.1445 1.000 1.93 0 S5 1.170 0 68 1.948 56.5 0 76 1.702 49.7 105.2 0 80 1.540 47.3 71.1 52.2 51 28. 0.7185 0.3951 -0.2507 1.000 2.06 0 S3 3.164 0 S4 1.838 112.7 0 3 1.685 25.2 93.8 0 6 1.662 55.6 61.4 49.8 0 12 1.798 103.1 56.2 78.7 91.2 0 30 1.824 66.0 89.5 46.6 86.1 42.0 52 28. 0.7025 0.1218 -0.0726 1.000 1.09 0 S5 2.668 0 36 1.164 133.9 0 68 1.889 37.1 168.7 53 28. 0.2243 0.5991 -0.1162 1.000 3.31 0 7 1.353 0 44 1.857 113.4 0 61 1.395 134.1 38.7 0 70 1.815 144.2 37.8 44.7 54 27. 0.6180 0.2401 -0.2551 1.000 2.23 0 S4 1.205 0 75 1.813 41.7 55 26. 1.0472 0.6425 -0.2950 1.000 1.47 0 10 1.217 0 17 1.263 73.1 0 43 1.905 48.9 39.7 0 73 1.081 60.3 107.1 67.6 56 26. 0.8243 0.2165 -0.2572 1.000 1.56 0 S4 1.189 0 12 1.412 81.8 0 57 1.707 146.1 75.1 0 75 1.369 56.2 127.4 122.6 57 26. 0.9202 0.2026 -0.2916 1.000 1.38 0 S4 2.774 0 12 1.915 37.5 0 13 1.381 106.5 98.3 0 21 1.102 151.7 169.9 75.6 0 27 1.869 76.8 49.3 53.2 121.7 0 56 1.707 13.8 45.4 119.4 144.6 89.5 58 25. 0.8471 0.3776 -0.3731 1.000 2.13 0 11 1.616 0 15 1.832 147.4 0 16 1.618 51.6 95.8 0 27 1.836 101.2 50.1 53.1 59 25. 0.8243 0.7531 0.0906 1.000 0.73 0 BR1 1.796 60 25. 0.9870 0.2537 -0.3533 1.000 1.47 0 13 1.750 61 25. 0.1558 0.6894 -0.1341 1.000 3.70 0 37 2.004 0 44 1.162 32.6 0 53 1.395 72.4 92.7 0 64 1.856 56.1 50.2 126.9 0 70 1.280 82.6 58.2 85.3 99.0 62 25. 0.8157 0.4589 -0.1796 1.000 1.54 0 S3 1.147 0 S5 3.264 143.0 0 2 1.126 103.9 44.3 0 3 1.645 77.5 106.9 129.4 0 6 1.855 119.3 60.7 96.3 47.0 0 8 1.658 137.1 18.9 55.9 88.3 43.0 0 67 1.896 81.8 95.0 64.6 157.4 155.5 113.3 0 72 1.275 56.3 101.5 57.9 130.8 145.9 113.4 35.4 63 25. 0.9271 0.7970 -0.0623 1.000 1.07 0 20 2.009 0 66 1.368 33.4 64 24. 0.2061 0.8044 -0.1655 1.000 3.80 0 37 1.819 0 44 1.426 41.3 0 61 1.856 66.1 38.8 65 23. 1.0187 0.4626 -0.2983 1.000 1.37 0 1 0.987 0 10 1.720 130.7 0 16 1.559 62.9 116.1 0 17 1.068 86.2 58.6 133.5 0 43 1.187 141.9 55.6 154.8 66.0 66 23. 0.9412 0.6820 -0.0605 1.000 0.90 0 20 1.149 0 28 1.038 81.5 0 63 1.368 105.6 153.0 67 23. 0.8134 0.5618 -0.1359 1.000 1.48 0 S3 2.072 0 2 1.740 55.2 0 19 1.832 96.3 45.3 0 62 1.896 33.2 35.8 80.7 0 72 1.131 24.8 41.7 74.4 40.8 68 23. 0.6636 0.1206 -0.1300 1.000 1.45 0 S5 1.627 0 50 1.948 36.9 0 52 1.889 98.5 105.6 69 23. 0.4965 -0.2778 -0.0367 1.000 1.16 0 45 1.097 0 81 1.878 79.6 70 23. 0.1177 0.6192 -0.1626 1.000 3.86 0 44 1.192 0 53 1.815 73.0 0 61 1.280 56.0 50.0 71 22. 0.4345 0.3731 -0.0874 1.000 2.28 0 26 1.895 0 32 1.616 52.0 0 41 1.235 105.3 58.6 0 47 1.214 135.1 170.6 117.5 72 22. 0.8785 0.5039 -0.1484 1.000 1.26 0 S3 1.148 0 2 1.169 101.1 0 19 1.877 147.6 47.0 0 62 1.275 56.2 54.6 98.1 0 67 1.131 130.7 98.3 70.1 103.8 73 22. 1.1406 0.6423 -0.2983 1.000 1.18 0 10 1.161 0 17 1.889 51.5 0 43 1.797 52.9 39.0 0 55 1.081 65.7 39.7 78.6 74 22. 0.9274 -0.0557 -0.2941 1.000 1.08 0 31 1.273 75 21. 0.7381 0.1378 -0.2534 1.000 1.73 0 S4 1.215 0 54 1.813 41.3 0 56 1.369 54.4 94.9 76 21. 0.6845 0.3646 -0.1366 1.000 1.67 0 S5 1.300 0 2 1.813 111.0 0 8 1.607 74.6 47.4 0 9 1.375 82.6 89.4 113.9 0 19 1.744 117.4 45.5 89.0 49.7 0 50 1.702 43.3 147.5 100.5 103.1 152.4 0 80 1.435 48.9 126.0 117.4 45.1 94.5 58.1 77 20. 0.6795 -0.0594 -0.0134 1.000 0.73 0 39 0.877 0 40 0.886 121.2 0 46 1.707 64.6 167.3 78 20. 0.3829 0.5725 -0.3210 1.000 3.61 0 35 1.959 0 38 1.131 53.1 80 20. 0.6720 0.2813 -0.1061 1.000 1.50 0 S5 1.138 0 9 1.079 105.7 0 18 1.872 156.6 52.0 0 50 1.540 49.0 134.1 149.9 0 76 1.435 59.4 64.5 108.2 69.7 81 20. 0.4396 -0.1365 -0.0223 1.000 1.44 0 40 2.026 0 45 1.998 45.9 0 69 1.878 78.4 32.7 Atom Code x y z Height Symmetry transformation BR2 1 0.3652 0.0583 -0.1021 2.22 1.5000-X -0.5000+Y -0.5000-Z BR2 2 0.6348 0.9417 0.1021 1.50 -0.5000+X 1.5000-Y 0.5000+Z S3 3 -0.0929 0.5004 -0.1799 4.47 -1.0000+X 0.0000+Y 0.0000+Z S3 4 0.5929 0.0004 -0.3201 2.31 1.5000-X -0.5000+Y -0.5000-Z S5 5 0.8175 -0.2453 -0.3618 1.50 1.5000-X -0.5000+Y -0.5000-Z 47 6 1.1371 0.8040 -0.3963 1.77 1.5000-X 0.5000+Y -0.5000-Z 59 7 1.3243 0.7469 -0.4094 1.16 0.5000+X 1.5000-Y -0.5000+Z 70 8 1.1177 0.6192 -0.1626 0.68 1.0000+X 0.0000+Y 0.0000+Z 74 9 0.5726 0.4443 -0.2059 2.40 1.5000-X 0.5000+Y -0.5000-Z 75 10 0.7619 0.6378 -0.2466 2.17 1.5000-X 0.5000+Y -0.5000-Z 79 11 0.9435 0.5013 0.1099 0.00 0.0000+X 0.0000+Y 0.0000+Z 79 12 1.0565 0.4987 -0.1099 0.53 2.0000-X 1.0000-Y 0.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 49 30. 0.7621 0.1791 0.2359 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 79 20. 0.9435 0.5013 0.1099 1.000 0.0 seconds elapsed time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + shelxs finished at 15:26:27 Total elapsed time: 1.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++