+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2008src0076 started at 13:45:13 on 22 Feb 2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0076 in P2(1)2(1)2(1) CELL 0.71073 9.7751 12.8596 16.8243 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H B N O F UNIT 88 100 4 8 4 16 V = 2114.88 At vol = 17.6 F(000) = 880.0 mu = 0.10 mm-1 Max single Patterson vector = 15.2 cell wt = 1681.00 rho = 1.320 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 18843 Reflections read, of which 59 rejected Maximum h, k, l and 2-Theta = 12. 16. 21. 55.01 2745 Unique reflections, of which 2390 observed R(int) = 0.0539 R(sigma) = 0.0379 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) 6. 25. 57. 88. 101. 125. 79. 118. 156. 211. 299. 404. 522. N(measured) 7. 25. 57. 88. 102. 125. 80. 119. 161. 216. 311. 450. 710. N(theory) 14. 26. 57. 88. 102. 125. 80. 119. 161. 216. 311. 450. 710. 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 = 5018 / 13725 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 829 684 559 449 344 265 191 151 115 83 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.027 0.976 0.970 0.739 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2008src0076 in P2(1)2(1)2(1) 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 11 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.300 ns 151 mtpr 40 mnqr 10 TREF np 256. nE 242 kapscal 0.850 ntan 3 wn -0.522 FMAP code 8 PLAN npeaks -42 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 151 Reflections and 1396. unique TPR for phase annealing 242 Phases refined using 6209. unique TPR 349 Reflections and 12478. unique TPR for R(alpha) 0.1 seconds CPU time 3211 Unique negative quartets found, 1172 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 5304 / 23861 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 14 2.578 0.70 8 0 6 2.451 0.31 2 4 0 1.627 0.19 0 8 6 1.905 0.70 8 0 8 2.012 0.49 0 4 4 1.585 0.40 6 0 6 1.794 0.72 0 2 10 1.734 0.39 0 10 4 1.754 0.72 0 4 14 1.563 0.68 2 0 0 1.342 0.16 0 6 0 1.261 0.62 2 0 4 1.454 0.70 8 0 0 1.251 0.49 4 0 4 1.459 0.52 4 2 0 1.327 0.56 8 0 2 1.331 0.46 0 2 12 1.373 0.40 0 10 0 1.298 0.59 Expected value of Sigma-1 = 0.416 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 1 2 2 2.139 random phase 1 3 0 2.202 90 or 270 at random 2 0 1 1.959 90 or 270 at random 0 1 10 2.247 90 or 270 at random 0 2 13 2.388 0 or 180 at random 1 1 5 1.964 random phase 2 2 1 1.806 random phase 4 4 3 2.109 random phase 1 8 3 2.258 random phase 1 1 3 1.725 random phase 4 0 1 1.832 90 or 270 at random 2 4 0 1.627 180 sigma-1 = 0.194 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 259 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 7675 / 70576 0.0 seconds CPU time STRUCTURE SOLUTION for 2008src0076 in P2(1)2(1)2(1) Phase annealing cycle: 1 Beta = 0.19454 Ralpha 0.294 0.231 0.242 0.192 0.214 0.365 0.192 0.330 0.379 0.346 0.351 0.228 0.305 0.272 0.219 0.266 0.299 0.402 0.229 0.409 Nqual -0.279-0.070-0.314 0.030-0.295-0.145 0.161-0.338-0.181-0.211-0.083-0.183-0.127-0.154-0.083-0.120-0.123-0.307-0.002-0.145 Mabs 0.714 0.763 0.756 0.807 0.785 0.672 0.829 0.688 0.667 0.685 0.686 0.749 0.721 0.720 0.767 0.738 0.716 0.665 0.814 0.652 Phase annealing cycle: 2 Beta = 0.21616 Ralpha 0.366 0.250 0.306 0.329 0.285 0.428 0.244 0.318 0.462 0.412 0.478 0.396 0.417 0.469 0.291 0.396 0.410 0.508 0.262 0.574 Nqual -0.533-0.410-0.581-0.365-0.628-0.488-0.282-0.484-0.450-0.354-0.460-0.373-0.384-0.538-0.539-0.393-0.500-0.568-0.260-0.649 Mabs 0.669 0.739 0.696 0.703 0.711 0.640 0.778 0.717 0.623 0.648 0.626 0.662 0.652 0.630 0.712 0.670 0.653 0.621 0.744 0.595 Phase annealing cycle: 3 Beta = 0.24018 Ralpha 0.403 0.210 0.317 0.372 0.378 0.427 0.249 0.294 0.511 0.441 0.512 0.435 0.310 0.431 0.316 0.373 0.321 0.573 0.245 0.570 Nqual -0.596-0.538-0.524-0.396-0.554-0.415-0.407-0.499-0.548-0.448-0.485-0.428-0.326-0.571-0.415-0.396-0.520-0.624-0.282-0.550 Mabs 0.653 0.765 0.698 0.678 0.662 0.643 0.784 0.721 0.611 0.635 0.604 0.644 0.704 0.643 0.696 0.670 0.690 0.599 0.749 0.596 Phase annealing cycle: 4 Beta = 0.26686 Ralpha 0.393 0.230 0.320 0.307 0.302 0.379 0.275 0.258 0.429 0.497 0.527 0.391 0.355 0.427 0.296 0.342 0.319 0.459 0.278 0.414 Nqual -0.525-0.530-0.505-0.311-0.527-0.565-0.363-0.455-0.499-0.597-0.476-0.562-0.554-0.622-0.629-0.389-0.502-0.510-0.437-0.513 Mabs 0.653 0.741 0.704 0.706 0.709 0.669 0.771 0.751 0.643 0.618 0.607 0.669 0.684 0.647 0.695 0.686 0.699 0.634 0.729 0.647 Phase annealing cycle: 5 Beta = 0.29651 Ralpha 0.329 0.216 0.307 0.334 0.242 0.318 0.277 0.224 0.383 0.390 0.442 0.366 0.368 0.401 0.259 0.340 0.327 0.362 0.240 0.311 Nqual -0.556-0.581-0.586-0.403-0.578-0.538-0.264-0.553-0.509-0.577-0.526-0.470-0.585-0.619-0.635-0.529-0.544-0.539-0.557-0.534 Mabs 0.686 0.767 0.714 0.699 0.747 0.707 0.773 0.774 0.669 0.655 0.637 0.688 0.670 0.654 0.727 0.691 0.699 0.679 0.743 0.687 Phase annealing cycle: 6 Beta = 0.32946 Ralpha 0.358 0.215 0.312 0.277 0.289 0.293 0.201 0.250 0.295 0.404 0.372 0.309 0.382 0.361 0.248 0.331 0.368 0.372 0.309 0.282 Nqual -0.596-0.614-0.537-0.473-0.528-0.522-0.236-0.575-0.527-0.566-0.524-0.526-0.558-0.590-0.614-0.521-0.583-0.519-0.553-0.509 Mabs 0.671 0.774 0.706 0.726 0.719 0.714 0.831 0.767 0.715 0.651 0.659 0.717 0.671 0.669 0.738 0.696 0.680 0.666 0.703 0.712 Phase annealing cycle: 7 Beta = 0.36607 Ralpha 0.284 0.238 0.280 0.238 0.224 0.282 0.176 0.241 0.247 0.312 0.330 0.245 0.364 0.334 0.228 0.330 0.342 0.313 0.217 0.262 Nqual -0.612-0.608-0.533-0.526-0.570-0.583-0.326-0.574-0.504-0.436-0.569-0.482-0.605-0.692-0.563-0.608-0.613-0.526-0.543-0.528 Mabs 0.718 0.753 0.732 0.754 0.748 0.721 0.837 0.764 0.754 0.700 0.680 0.755 0.678 0.681 0.765 0.698 0.699 0.686 0.766 0.725 Phase annealing cycle: 8 Beta = 0.40674 Ralpha 0.238 0.202 0.199 0.209 0.213 0.229 0.175 0.199 0.250 0.268 0.268 0.225 0.260 0.268 0.190 0.251 0.286 0.294 0.217 0.223 Nqual -0.515-0.562-0.530-0.528-0.566-0.556-0.365-0.571-0.495-0.447-0.584-0.540-0.506-0.585-0.580-0.555-0.619-0.519-0.469-0.564 Mabs 0.744 0.783 0.772 0.784 0.768 0.761 0.844 0.799 0.752 0.725 0.720 0.769 0.737 0.718 0.807 0.761 0.724 0.708 0.780 0.767 Phase annealing cycle: 9 Beta = 0.45193 Ralpha 0.197 0.217 0.207 0.208 0.203 0.247 0.202 0.222 0.244 0.269 0.241 0.263 0.248 0.320 0.190 0.214 0.269 0.276 0.199 0.200 Nqual -0.472-0.591-0.568-0.590-0.598-0.590-0.392-0.515-0.558-0.474-0.505-0.547-0.513-0.606-0.630-0.396-0.620-0.580-0.416-0.478 Mabs 0.773 0.786 0.777 0.778 0.774 0.747 0.832 0.787 0.753 0.722 0.749 0.741 0.736 0.693 0.790 0.792 0.727 0.714 0.795 0.784 Phase annealing cycle: 10 Beta = 0.50215 Ralpha 0.191 0.204 0.201 0.223 0.201 0.253 0.175 0.188 0.231 0.277 0.283 0.224 0.276 0.324 0.174 0.193 0.237 0.269 0.178 0.187 Nqual -0.494-0.533-0.507-0.579-0.557-0.607-0.301-0.523-0.394-0.482-0.603-0.527-0.536-0.589-0.622-0.343-0.574-0.630-0.378-0.429 Mabs 0.780 0.804 0.779 0.767 0.773 0.745 0.845 0.808 0.767 0.723 0.718 0.761 0.726 0.692 0.794 0.831 0.741 0.710 0.820 0.821 Phase refinement cycle: 1 Ralpha 1.485 1.032 1.397 1.219 1.393 1.458 0.554 0.747 0.976 1.402 1.696 1.387 1.728 2.078 1.161 0.683 1.245 2.073 0.647 0.733 Nqual -0.231-0.213-0.293-0.251-0.296-0.413 0.156-0.051-0.151-0.114-0.436-0.226-0.328-0.439-0.310 0.004-0.308-0.371 0.049-0.024 Mabs 0.443 0.500 0.452 0.473 0.453 0.446 0.619 0.558 0.509 0.452 0.425 0.454 0.420 0.397 0.480 0.570 0.471 0.397 0.582 0.561 Phase refinement cycle: 2 Ralpha 0.216 0.202 0.210 0.223 0.244 0.253 0.194 0.172 0.197 0.209 0.268 0.228 0.321 0.335 0.192 0.194 0.199 0.291 0.155 0.174 Nqual -0.170-0.093-0.212 0.116-0.191-0.290 0.064 0.146 0.067 0.214-0.239 0.062-0.348-0.417-0.070 0.104-0.194-0.214 0.261 0.053 Mabs 0.760 0.892 0.789 0.843 0.779 0.775 0.969 0.968 0.883 0.835 0.731 0.795 0.700 0.686 0.858 0.924 0.844 0.713 0.982 0.948 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.240 -0.225 0.215 0.751 0.328 -+-++ --+++ ---++ ++-+ 810089. 0.213 -0.098 0.097 0.905 0.392 ++--+ -+++- +-++- ++-+ 1953293. 0.216 -0.185 0.215 0.813 0.329 -+--+ -++++ +++++ +--+ 1377857. 0.200 -0.047 0.422 0.848 0.426 ---+- +++++ -+--- +-+- 597829. 0.265 -0.272 0.034 0.778 0.327 -+--- -+--+ +++-- ++-- 891993. 0.243 -0.218 -0.096 0.798 0.335 -+--- ++-++ ++--- --+- 265661. 0.194 -0.093 0.186 0.932 0.378 +---+ ---+- +-+++ +--+ 1328305. 0.186 0.023 0.257 0.916 0.483 +--++ ++--- ---++ +-+- 350069. 0.181 0.056 0.360 0.892 0.515 +--+- ----+ +++++ ++-+ 1750345. 0.205 0.292 0.258 0.875 0.867 +--+- ---+- +-+-- +-++ 363117. 0.280 -0.242 0.123 0.732 0.358 ----- +++++ +-+-- -+-+ 1815585. 0.222 0.362 -0.096 0.884 1.003 ----+ +--++ ++-+- -+-- 689317. 0.336 -0.371 0.016 0.697 0.359 ++++- --+++ +-+++ +--+ 1349433. 0.296 -0.408 -0.037 0.720 0.309 -+-++ ++--+ +-+-- -+++ 455709. 0.211 0.107 0.433 0.881 0.606 ----- -++++ --+-- --++ 181393. 0.199 -0.052 0.186 0.894 0.420 +---+ ---+- +-+++ +--+ 906965. 0.215 -0.323 0.097 0.836 0.254 --+-- -+-+- ----- +--+ 340521. 0.296 -0.226 0.001 0.727 0.383 -++++ --+++ ---++ +--+ 1702605. 0.181 0.038 0.359 0.932 0.494 ----- -++-+ -+++- ++++ 124417. 0.196 -0.010 0.624 0.914 0.458 ----- -+-++ -++-+ ++-- 622085. 0.182 -0.040 0.029 0.872 0.415 +-+-+ -+++- ---++ -+++ 1013273. 0.191 -0.004 0.169 0.932 0.460 ++--- ---+- --+++ --+- 872061. 0.226 -0.249 -0.233 0.803 0.300 ++--+ +++-+ ++-+- -++- 166001. 0.269 -0.301 0.293 0.739 0.318 ----- ---++ --+-- +++- 830005. 0.214 -0.309 0.384 0.813 0.259 -+-++ ----+ -++++ +--+ 2052873. 0.234 -0.239 0.236 0.781 0.314 -+--+ ----+ -++-- +--+ 1875757. 0.216 -0.144 0.201 0.825 0.359 ++-+- ---+- +-+++ +--+ 990177. 0.213 0.171 0.641 0.887 0.693 ---++ -+--+ -++++ ---+ 756581. 0.196 0.122 0.104 0.867 0.611 -+--- -+-++ +-+-- ++++ 1685753. 0.219 -0.195 -0.031 0.798 0.326 -+-++ --+-+ +++++ +--- 40157. 0.211 -0.253 0.009 0.801 0.283 +---+ ++++- ++--- -+-- 200785. 0.218 -0.420 -0.066 0.796 0.229 ++--+ +++-- ----- ++++ 1135797. 0.195 -0.154 0.047 0.848 0.331 ----- ++-++ ++--- +++- 1995085. 0.225 0.118 0.571 0.811 0.634 ----- -+-++ -++++ -+++ 80681. 0.202 -0.006 0.350 0.883 0.469 ++-++ ++++- -+-+- -+-+ 252273. 0.220 0.029 -0.031 0.826 0.523 ---+- +++-+ +---+ +-++ 1298669. 0.107 -0.559 0.211 0.909 0.107 +--++ ++++- ++--- -+-+ 851005. 0.195 0.196 0.104 0.922 0.710 -+--- -+-++ +-+-- ++++ 399017. 0.190 -0.008 0.363 0.891 0.453 +--+- --+-- -++++ ++++ 1484681. 0.210 -0.165 -0.169 0.863 0.338 ++--+ --+-- +++++ +-++ 1035749. 0.208 0.032 0.105 0.913 0.515 ----+ ---++ +-+++ +-++ 170201. 0.202 -0.164 0.160 0.897 0.330 +---+ --++- +++++ ---+ 1219837. 0.205 0.198 0.184 0.906 0.723 +--+- --++- +-+-- +-++ 60721. 0.188 -0.224 0.159 0.827 0.277 ++--- --++- --+-- ++++ 1132181. 0.259 -0.108 0.112 0.837 0.430 +---+ --++- +-+++ +--+ 854997. 0.238 -0.179 0.620 0.764 0.355 +---+ -+-+- --+-- +--+ 201889. 0.223 -0.229 -0.012 0.824 0.309 +--++ +-++- ++--- -+-- 70301. 0.191 -0.203 0.354 0.832 0.293 -+-+- -+-++ ++++- +-++ 1316197. 0.235 -0.250 0.205 0.791 0.309 -+--- ++-++ ----- +--- 1315557. 0.224 -0.191 0.376 0.796 0.334 +--++ ++--- -+-++ ++++ 1742241. 0.191 -0.172 -0.038 0.848 0.314 ++-++ +-++- +-+-+ ++-- 1431645. 0.259 -0.293 -0.125 0.745 0.311 -+--- ++-++ ++--- -++- 1499633. 0.185 -0.031 0.377 0.912 0.426 -+-++ ---++ -++++ --+- 1125493. 0.214 -0.452 0.475 0.786 0.219 -+-+- ---++ --+-+ +--+ 807597. 0.254 -0.142 0.321 0.794 0.399 +--+- ---+- +-++- +--+ 1447645. 0.203 0.041 -0.031 0.875 0.519 ++--+ -+--- +++-- +++- 1878017. 0.193 -0.090 0.178 0.829 0.379 ---+- -+-++ +---+ --+- 600553. 0.201 0.007 0.012 0.867 0.481 ---++ +---+ +++-+ +++- 539541. 0.228 -0.070 -0.168 0.844 0.433 ---++ +---+ +---- ++++ 697705. 0.183 0.148 0.497 0.875 0.632 ----- -++++ -++++ -+++ 1121869. 0.263 -0.248 0.043 0.778 0.338 +---+ --++- +-+++ +-++ 1495753. 0.198 -0.129 0.112 0.895 0.352 +---+ --++- +-+++ +--+ 1668805. 0.186 -0.012 0.570 0.885 0.446 ----- -+-++ -++-- +-+- 241721. 0.191 0.147 0.120 0.925 0.639 ++--- --++- --++- +-+- 1000441. 0.291 -0.580 0.063 0.710 0.291 ++--+ -++-- +++++ +--+ 1938781. 0.206 0.019 0.329 0.880 0.498 ----- +++-+ -++++ +-++ 844345. 0.286 -0.190 -0.053 0.748 0.396 ++--- --++- +-+++ ---+ 1706773. 0.280 -0.047 -0.166 0.740 0.506 ----+ +--++ ++-+- -++- 1038949. 0.185 -0.154 0.512 0.904 0.321 ++-+- --+++ -+++- ++++ 22269. 0.306 -0.430 -0.243 0.707 0.315 +++-+ ---+- +-++- ---+ 1534273. 0.213 -0.174 0.274 0.876 0.334 +---+ -+++- +-+++ +--+ 360909. 0.165 -0.074 0.194 0.932 0.365 ++--- ---+- --++- +-+- 1720081. 0.205 -0.293 0.250 0.830 0.257 -+-+- -++++ ++++- ++++ 211797. 0.209 0.181 0.184 0.892 0.703 +--+- --++- +-+-- +-++ 2060581. 0.207 -0.058 -0.047 0.905 0.423 --+-+ -+++- ---++ +-++ 1262745. 0.196 0.070 -0.114 0.897 0.546 ++--+ ++++- ++--+ +-+- 168869. 0.221 -0.002 0.061 0.865 0.491 ---++ -++++ +--++ -++- 384609. 0.079 -0.529 0.211 0.946 0.079* +--++ ++++- ++--- -+-+ 324329. 0.214 0.073 -0.050 0.892 0.567 ++--- --++- +-+-- ++-+ 214973. 0.182 0.169 0.104 0.945 0.660 -+--- -+-++ +-+-- ++++ 1423341. 0.261 -0.160 0.208 0.755 0.392 ++++- ----+ -+++- +-++ 1385877. 0.182 0.080 0.164 0.909 0.545 ++--+ -+--+ ++++- ++-- 180861. 0.210 -0.028 -0.161 0.848 0.454 ---+- +---+ +---- ++++ 1947681. 0.178 0.028 0.169 0.948 0.481 ++--- ---+- --+++ --+- 1482997. 0.184 0.064 0.079 0.888 0.527 ++-+- +-++- +++++ +--- 1253649. 0.207 -0.074 0.009 0.830 0.407 ++-++ +++-+ ++-+- ++++ 1268161. 0.188 0.284 0.139 0.915 0.838 ---+- ----+ +++-- ---- 752045. 0.215 -0.115 0.105 0.868 0.381 ----+ ---++ +-+++ +-++ 2044209. 0.192 -0.251 -0.039 0.831 0.265 ----- ++-++ +---- +++- 623117. 0.203 0.050 0.194 0.899 0.531 ----- +++-+ -+-++ +--- 1268097. 0.208 0.053 -0.100 0.816 0.538 -+-+- --+-+ +++++ -+++ 617645. 0.211 -0.176 0.131 0.838 0.331 -+-+- -+-++ +---- +-++ 360469. 0.192 0.056 -0.064 0.890 0.526 ++-+- +-++- ++-++ +--- 1330385. 0.237 -0.264 0.327 0.800 0.303 +--++ ---+- +-+++ +--+ 2023909. 0.208 -0.185 0.024 0.860 0.321 ++--- ---+- +-+-- ++-+ 1140665. 0.221 0.246 0.488 0.897 0.811 ---+- -++++ --+-- -++- 1013449. 0.229 -0.090 0.258 0.843 0.416 +--+- ---+- +-+-- +-++ 1643025. 0.206 -0.030 0.058 0.927 0.448 --+-+ -+-+- ---++ ---+ 852005. 0.084 -0.560 0.212 0.943 0.084 +--++ ++++- ++--- -+-+ 170401. 0.184 -0.098 0.186 0.935 0.364 +---+ ---+- +-+++ +--+ 594537. 0.185 0.209 0.078 0.847 0.719 -+--+ +--++ --+++ --+- 1035741. 0.205 -0.147 0.019 0.856 0.346 ++--+ -+-+- ++--- +-+- 767113. 0.245 -0.143 0.154 0.783 0.389 ---+- ++--+ ++-++ ---+ 1400877. 0.253 -0.383 -0.352 0.787 0.273 ++--- --+-- +-++- +++- 1445781. 0.196 0.256 0.104 0.917 0.802 -+--- -+-++ +-+-- ++++ 761253. 0.215 0.058 -0.063 0.879 0.551 ++--+ -++-- +++-+ +-+- 534001. 0.185 -0.078 -0.130 0.920 0.382 ----+ +--++ ++--- --+- 395469. 0.237 -0.224 0.276 0.785 0.326 +---+ ++++- ---++ +--- 993333. 0.193 0.330 0.184 0.904 0.920 +--+- --++- +-+-- +-++ 1738413. 0.213 0.034 0.604 0.912 0.522 ----- -+-++ -+++- ++-- 916945. 0.195 -0.063 0.186 0.927 0.405 +---+ ---+- +-+++ +--+ 772361. 0.189 0.225 0.221 0.867 0.748 -+--+ ++-++ -+-++ +-+- 1109605. 0.203 0.149 0.094 0.860 0.653 +--+- ----- +++-+ --+- 614201. 0.189 -0.070 0.611 0.929 0.393 ----- -+-++ -++-- ++-- 1843145. 0.211 -0.016 0.112 0.895 0.468 +---+ --++- +-+++ +--+ 68865. 0.196 0.045 0.478 0.888 0.517 +--+- +--+- -+--- +--+ 1430601. 0.206 -0.018 0.089 0.939 0.460 -+-+- --+++ ++++- ++++ 985637. 0.185 0.033 0.207 0.871 0.493 -+-+- -++++ +-+++ +-++ 1923945. 0.172 0.071 0.087 0.943 0.524 -+-+- -++-+ ++++- ++++ 733881. 0.204 -0.159 0.185 0.873 0.336 ++--- -+-+- +-+-- ++-+ 1633261. 0.230 -0.282 0.021 0.779 0.287 ---++ +-+++ ++--+ ++++ 1760641. 0.250 -0.207 -0.185 0.774 0.349 ++--- +---- ---+- +-+- 84437. 0.274 -0.190 0.367 0.753 0.384 ----- ++--+ -++-- ++++ 1293621. 0.195 0.071 0.133 0.909 0.547 ++--- --++- --+++ +-+- 1785369. 0.222 -0.122 0.316 0.819 0.382 ---+- ++--+ ----- +--- 414597. 0.235 -0.143 -0.228 0.811 0.379 ++--+ ++--- +---+ +-++ 1874849. 0.193 -0.226 0.112 0.925 0.281 +---+ --++- +-+++ +--+ 1428857. 0.182 0.142 0.139 0.905 0.624 ---+- ----+ +++-- ---- 902209. 0.085 -0.501 0.211 0.944 0.086 +--++ ++++- ++--- -+-+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 1 0.080 - 0.100 2 0.100 - 0.120 1 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 1 0.180 - 0.200 0 0.200 - 0.220 1 0.220 - 0.240 5 0.240 - 0.260 6 0.260 - 0.280 5 0.280 - 0.300 16 0.300 - 0.320 22 0.320 - 0.340 24 0.340 - 0.360 14 0.360 - 0.380 11 0.380 - 0.400 21 0.400 - 0.420 11 0.420 - 0.440 10 0.440 - 0.460 11 0.460 - 0.480 11 0.480 - 0.500 9 0.500 - 0.520 10 0.520 - 0.540 10 0.540 - 0.560 7 0.560 - 0.580 8 0.580 - 0.600 4 0.600 - 9.999 35 256. Phase sets refined - best is code 384609. with CFOM = 0.0787 2.0 seconds CPU time Tangent expanded to 829 out of 829 E greater than 1.200 Highest memory used = 3472 / 8902 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 20 GRID -1.471 -2 -2 1.471 2 2 E-Fourier for 2008src0076 in P2(1)2(1)2(1) Maximum = 172.45, minimum = -47.94 highest memory used = 8928 / 13408 0.0 seconds CPU time Peak list optimization RE = 0.182 for 30 surviving atoms and 829 E-values Highest memory used = 1743 / 7461 0.0 seconds CPU time E-Fourier for 2008src0076 in P2(1)2(1)2(1) Maximum = 165.35, minimum = -47.27 highest memory used = 8928 / 13408 0.0 seconds CPU time Peak list optimization RE = 0.171 for 30 surviving atoms and 829 E-values Highest memory used = 1743 / 7461 0.1 seconds CPU time E-Fourier for 2008src0076 in P2(1)2(1)2(1) Maximum = 170.60, minimum = -41.16 highest memory used = 8928 / 13408 0.0 seconds CPU time Molecule 1 scale 0.828 inches = 2.103 cm per Angstrom 13 26 1*6 27 32 25 39 20 22 1 3 18 6 33 16 9 35 17 4 21 40 31 19 7 5 33 37 39 8 15 38 11 10 34 24 12 41 Atom Peak x y z SOF Height Distances and Angles 1 171. 0.2931 0.7869 0.0213 1.000 0.00 0 6 1.193 0 33 1.972 82.0 3 145. 0.2549 0.8589 -0.1019 1.000 1.18 0 6 1.344 0 9 1.412 118.5 0 25 1.517 119.5 122.0 0 32 1.242 126.0 92.3 52.0 4 141. 0.4651 0.8537 -0.1524 1.000 2.24 0 9 1.493 0 17 1.450 114.1 0 19 1.318 120.1 124.4 0 31 1.921 84.0 159.8 36.3 5 141. 0.7686 0.7797 -0.2603 1.000 3.44 0 7 1.349 0 8 1.431 127.1 0 37 1.146 130.3 91.0 6 140. 0.3290 0.8190 -0.0419 1.000 0.78 0 1 1.193 0 3 1.344 130.0 0 17 1.566 123.9 106.1 7 140. 0.6912 0.7961 -0.1952 1.000 2.89 0 5 1.349 0 19 1.443 116.4 8 138. 0.8887 0.7165 -0.2660 1.000 3.41 0 5 1.431 0 11 1.415 118.4 0 15 1.427 123.7 117.6 0 37 1.849 38.3 84.4 148.4 9 137. 0.3217 0.8816 -0.1742 1.000 2.05 0 3 1.412 0 4 1.493 100.0 0 18 1.567 112.6 110.2 0 21 1.557 114.5 110.2 109.0 0 32 1.918 40.3 123.5 73.4 121.9 10 137. 1.0451 0.5867 -0.2117 1.000 2.62 0 12 1.433 0 15 1.363 118.9 0 34 1.877 38.4 89.8 0 38 1.009 111.8 54.1 74.5 0 41 2.020 23.8 104.6 48.7 120.9 11 135. 0.9504 0.7037 -0.3415 1.000 3.99 0 8 1.415 0 24 1.452 120.4 0 34 1.826 92.0 39.2 12 134. 1.1049 0.5755 -0.2890 1.000 3.22 0 10 1.433 0 24 1.342 122.5 0 34 1.166 91.9 54.3 0 38 2.035 27.4 107.2 65.4 0 41 0.915 117.0 47.8 100.8 126.3 13 131. 0.3385 1.1393 0.0146 1.000 3.10 0 14 1.429 0 26 1.336 121.5 14 131. 0.3912 1.0360 0.0207 1.000 2.42 0 13 1.429 0 20 1.361 122.1 15 131. 0.9430 0.6577 -0.2014 1.000 2.75 0 8 1.427 0 10 1.363 121.9 0 38 1.124 118.7 46.7 0 39 0.997 118.1 119.9 100.8 16 130. 0.5630 0.8989 -0.0174 1.000 2.18 0 17 1.577 0 20 1.478 114.1 0 33 1.827 69.3 122.9 17 129. 0.4813 0.8195 -0.0708 1.000 1.54 0 4 1.450 0 6 1.566 101.1 0 16 1.577 113.5 107.9 0 33 1.947 171.1 74.9 61.4 18 129. 0.3128 0.9995 -0.1970 1.000 3.12 0 9 1.567 0 35 1.216 98.0 19 126. 0.5585 0.8421 -0.2083 1.000 2.84 0 4 1.318 0 7 1.443 124.0 0 31 1.160 101.5 134.0 20 125. 0.5068 1.0056 -0.0179 1.000 2.84 0 14 1.361 0 16 1.478 124.9 0 22 1.432 118.3 116.7 21 124. 0.2732 0.8149 -0.2461 1.000 1.75 0 9 1.557 0 40 0.978 113.6 22 121. 0.5778 1.0807 -0.0653 1.000 4.01 0 20 1.432 0 27 1.431 120.4 24 102. 1.0611 0.6297 -0.3522 1.000 3.87 0 11 1.452 0 12 1.342 118.6 0 34 1.155 88.1 55.1 0 41 0.995 116.8 43.0 96.9 25 99. 0.1035 0.8797 -0.0898 1.000 0.70 0 3 1.517 0 32 1.234 52.5 26 97. 0.3988 1.2108 -0.0311 1.000 4.19 0 13 1.336 0 27 1.469 119.2 0 36 1.886 149.3 34.5 27 96. 0.5273 1.1848 -0.0717 1.000 4.71 0 22 1.431 0 26 1.469 118.3 0 36 1.072 143.1 94.6 31 36. 0.4981 0.8669 -0.2645 1.000 3.14 0 4 1.921 0 19 1.160 42.3 0 35 1.981 82.3 112.3 0 40 1.949 95.8 130.9 75.0 32 34. 0.1948 0.9440 -0.1016 1.000 1.65 0 3 1.242 0 9 1.918 47.4 0 25 1.234 75.6 106.8 33 33. 0.4910 0.7945 0.0432 1.000 0.69 0 1 1.972 0 16 1.827 108.1 0 17 1.947 77.1 49.3 2 39 1.973 76.8 119.6 144.7 34 33. 1.1132 0.6654 -0.2970 1.000 4.03 0 10 1.877 0 11 1.826 98.6 0 12 1.166 49.7 104.7 0 24 1.155 104.1 52.7 70.6 0 38 1.878 31.2 98.3 80.2 128.5 0 41 1.612 70.3 74.9 33.9 37.8 100.1 35 32. 0.3989 0.9998 -0.2491 1.000 3.76 0 18 1.216 0 31 1.981 115.5 36 32. 0.5588 1.2641 -0.0787 1.000 5.53 0 26 1.886 0 27 1.072 50.9 37 32. 0.7374 0.7579 -0.3239 1.000 3.52 0 5 1.146 0 8 1.849 50.7 38 31. 1.0564 0.6596 -0.1905 1.000 3.14 0 10 1.009 0 12 2.035 40.8 0 15 1.124 79.3 94.9 0 34 1.878 74.4 34.4 97.8 0 39 1.635 98.9 128.7 36.8 133.3 39 31. 0.9078 0.6724 -0.1469 1.000 2.41 0 15 0.997 0 38 1.635 42.4 1 33 1.973 135.4 93.0 40 31. 0.3106 0.8380 -0.2971 1.000 2.38 0 21 0.978 0 31 1.949 99.4 41 31. 1.0471 0.5588 -0.3299 1.000 3.10 0 10 2.020 0 12 0.915 39.2 0 24 0.995 102.2 89.2 0 34 1.612 61.0 45.3 45.3 Atom Code x y z Height Symmetry transformation 33 1 0.9910 0.7055 -0.0432 2.38 0.5000+X 1.5000-Y 0.0000-Z 39 2 0.4078 0.8276 0.1469 0.02 -0.5000+X 1.5000-Y 0.0000-Z Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom 2 23 30 29 28 Atom Peak x y z SOF Height Distances and Angles 2 150. 0.0233 0.0563 0.1163 1.000 1.59 0 29 1.418 23 109. -0.1053 -0.0276 0.0273 1.000 0.00 0 29 1.390 28 93. -0.1811 0.0241 0.1468 1.000 1.59 0 29 1.241 29 82. -0.0858 -0.0157 0.1087 1.000 0.78 0 2 1.418 0 23 1.390 105.3 0 28 1.241 104.4 116.8 0 30 1.364 101.6 109.8 116.9 30 65. -0.0290 -0.1038 0.1395 1.000 0.00 0 29 1.364 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 42 31. 0.2764 0.0007 0.1529 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0076 finished at 13:45:15 Total CPU time: 2.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++