+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007may0011 started at 16:59:44 on 10 Jul 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007may0011 in P2(1)/c CELL 0.71073 6.2391 13.8231 6.4019 90.000 96.887 90.000 ZERR 3.00 0.0002 0.0005 0.0002 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 15 15 6 9 V = 548.14 At vol = 18.3 F(000) = 219.0 mu = 0.11 mm-1 Max single Patterson vector = 44.9 cell wt = 423.33 rho = 1.282 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 7.00 0.00 8.88 2.07 Observed but should be systematically absent 0.00 -13.00 0.00 15.78 3.86 Observed but should be systematically absent 1.00 0.00 -1.00 3.56 0.72 Observed but should be systematically absent 0.00 0.00 3.00 9.55 1.19 Observed but should be systematically absent 0.00 0.00 -3.00 9.87 1.03 Observed but should be systematically absent 0.00 0.00 -3.00 6.74 1.51 Observed but should be systematically absent 0.00 0.00 3.00 8.16 1.82 Observed but should be systematically absent 0.00 0.00 -3.00 8.60 0.81 Observed but should be systematically absent 0.00 0.00 3.00 8.85 1.02 Observed but should be systematically absent 0.00 0.00 5.00 19.26 3.79 Observed but should be systematically absent 0.00 0.00 5.00 18.63 4.26 Observed but should be systematically absent 0.00 0.00 7.00 26.45 5.01 Observed but should be systematically absent 6963 Reflections read, of which 202 rejected Maximum h, k, l and 2-Theta = 8. 17. 8. 55.14 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 0 3 4 44.59 1.56 8.80 -1 4 4 29.79 1.72 13.23 1252 Unique reflections, of which 1192 observed R(int) = 0.0429 R(sigma) = 0.0304 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) 3. 8. 24. 35. 41. 53. 43. 53. 63. 105. 142. 195. 297. N(measured) 3. 8. 24. 35. 41. 53. 43. 53. 64. 106. 147. 201. 332. N(theory) 4. 8. 26. 35. 41. 53. 43. 53. 64. 106. 147. 201. 332. 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 = 2880 / 6260 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 325 286 244 205 175 147 119 101 84 72 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.103 0.851 1.033 0.996 0.2 seconds CPU time SUMMARY OF PARAMETERS FOR 2007may0011 in P2(1)/c ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 10 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 119 mtpr 40 mnqr 10 TREF np 256. nE 179 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -14 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 119 Reflections and 1107. unique TPR for phase annealing 152 Phases refined using 1703. unique TPR 152 Reflections and 1703. unique TPR for R(alpha) 0.0 seconds CPU time 1554 Unique negative quartets found, 1082 used for phase refinement 0.0 seconds CPU time Highest memory used to derive phase relations = 2261 / 21017 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 0 0 4 2.732 1.00 0 0 6 3.170 0.00 -2 8 2 2.633 0.70 4 6 0 2.415 0.41 2 8 0 2.530 0.45 4 6 2 2.278 0.56 -2 8 4 2.300 0.42 -4 6 2 2.020 0.58 0 4 2 1.766 0.44 2 8 2 2.069 0.59 0 4 0 1.548 0.05 0 10 2 1.865 0.42 0 4 4 1.554 0.55 0 12 2 1.258 0.45 -4 6 4 1.430 0.44 0 10 4 1.715 0.44 0 2 2 1.302 0.44 2 8 4 1.419 0.50 2 10 0 1.509 0.47 0 2 4 1.352 0.49 2 10 2 1.418 0.73 0 10 0 1.329 1.00 0 2 6 1.241 0.45 Expected value of Sigma-1 = 0.869 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 0 4 2.732 0 sigma-1 = 0.999 0 0 6 3.170 180 sigma-1 = 0.001 1 7 0 2.447 random phase -1 7 2 2.199 random phase -1 5 1 2.011 random phase -2 5 1 1.945 random phase 2 7 2 2.043 random phase 0 4 0 1.548 180 sigma-1 = 0.046 -2 5 3 1.757 random phase 2 7 0 1.734 random phase 1 1 1 1.548 random phase 1 1 3 1.541 random phase -5 5 1 1.738 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 263 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 5709 / 45862 0.0 seconds CPU time STRUCTURE SOLUTION for 2007may0011 in P2(1)/c Phase annealing cycle: 1 Beta = 0.07219 Ralpha 0.121 0.506 0.498 0.040 0.114 0.597 0.128 0.092 0.049 0.042 0.038 0.404 0.057 0.316 0.460 0.103 0.106 0.502 0.142 0.102 Nqual 0.380 0.144 0.620-0.907 0.472 0.091-0.547-0.063-0.884-0.916-0.884-0.084-0.856 0.421-0.028 0.100-0.421-0.214-0.407-0.201 Mabs 0.860 0.632 0.617 0.989 0.896 0.586 0.853 0.914 0.987 1.046 1.026 0.672 0.950 0.728 0.633 0.869 0.884 0.622 0.804 0.874 Phase annealing cycle: 2 Beta = 0.08021 Ralpha 0.097 0.471 0.487 0.043 0.099 0.472 0.112 0.102 0.042 0.042 0.042 0.161 0.042 0.180 0.492 0.116 0.096 0.285 0.106 0.076 Nqual 0.142-0.092 0.473-0.947 0.094-0.140-0.798-0.727-0.925-0.925-0.925-0.384-0.925-0.234-0.553-0.042-0.689-0.295-0.800-0.336 Mabs 0.925 0.643 0.629 1.082 0.926 0.630 0.923 0.959 1.089 1.089 1.089 0.829 1.089 0.823 0.627 0.889 0.942 0.734 0.919 0.997 Phase annealing cycle: 3 Beta = 0.08912 Ralpha 0.106 0.450 0.440 0.043 0.100 0.245 0.115 0.115 0.042 0.042 0.042 0.163 0.042 0.172 0.491 0.098 0.087 0.156 0.104 0.087 Nqual -0.171 0.019 0.240-0.936-0.121-0.645-0.819-0.911-0.925-0.925-0.936-0.240-0.925-0.187-0.644 0.054-0.672-0.191-0.818-0.612 Mabs 0.913 0.659 0.651 1.083 0.921 0.745 0.912 0.939 1.089 1.089 1.088 0.842 1.089 0.836 0.628 0.912 0.956 0.843 0.915 0.968 Phase annealing cycle: 4 Beta = 0.09902 Ralpha 0.119 0.416 0.272 0.042 0.106 0.098 0.121 0.115 0.042 0.042 0.043 0.159 0.042 0.160 0.465 0.115 0.098 0.158 0.106 0.092 Nqual -0.530 0.004 0.067-0.925-0.343-0.714-0.831-0.904-0.936-0.925-0.936-0.290-0.925-0.190-0.687-0.344-0.824-0.289-0.812-0.690 Mabs 0.887 0.670 0.742 1.089 0.899 0.903 0.912 0.942 1.088 1.089 1.083 0.844 1.089 0.848 0.631 0.889 0.955 0.846 0.912 0.956 Phase annealing cycle: 5 Beta = 0.11002 Ralpha 0.132 0.374 0.254 0.042 0.115 0.107 0.113 0.116 0.043 0.042 0.042 0.168 0.042 0.156 0.470 0.106 0.106 0.165 0.113 0.087 Nqual -0.427 0.120 0.140-0.925-0.586-0.795-0.806-0.948-0.936-0.936-0.925-0.369-0.925-0.173-0.683-0.218-0.871-0.282-0.848-0.656 Mabs 0.888 0.688 0.753 1.089 0.887 0.919 0.925 0.943 1.083 1.088 1.089 0.835 1.089 0.849 0.631 0.905 0.954 0.839 0.914 0.973 Phase annealing cycle: 6 Beta = 0.12225 Ralpha 0.133 0.375 0.261 0.042 0.123 0.115 0.105 0.108 0.042 0.043 0.042 0.164 0.042 0.157 0.460 0.116 0.117 0.158 0.113 0.087 Nqual -0.457 0.122 0.150-0.925-0.562-0.816-0.798-0.873-0.925-0.936-0.925-0.255-0.925-0.151-0.676-0.400-0.927-0.165-0.812-0.664 Mabs 0.876 0.688 0.753 1.089 0.888 0.918 0.918 0.947 1.089 1.083 1.089 0.844 1.089 0.853 0.636 0.897 0.941 0.852 0.920 0.972 Phase annealing cycle: 7 Beta = 0.13583 Ralpha 0.116 0.388 0.252 0.042 0.119 0.122 0.110 0.112 0.042 0.042 0.042 0.162 0.042 0.157 0.479 0.113 0.112 0.158 0.114 0.091 Nqual -0.299-0.007 0.231-0.925-0.544-0.858-0.813-0.935-0.925-0.925-0.925-0.211-0.925-0.151-0.668-0.534-0.935-0.165-0.810-0.669 Mabs 0.910 0.682 0.758 1.089 0.892 0.911 0.917 0.948 1.089 1.089 1.089 0.847 1.089 0.853 0.628 0.896 0.948 0.852 0.918 0.967 Phase annealing cycle: 8 Beta = 0.15092 Ralpha 0.121 0.374 0.266 0.042 0.114 0.112 0.108 0.119 0.042 0.042 0.042 0.158 0.042 0.160 0.468 0.117 0.118 0.158 0.113 0.091 Nqual -0.394 0.120 0.088-0.936-0.542-0.845-0.834-0.928-0.925-0.925-0.925-0.152-0.925-0.282-0.671-0.554-0.917-0.165-0.837-0.669 Mabs 0.896 0.688 0.745 1.088 0.895 0.918 0.915 0.942 1.089 1.089 1.089 0.848 1.089 0.845 0.632 0.894 0.944 0.852 0.914 0.967 Phase annealing cycle: 9 Beta = 0.16769 Ralpha 0.117 0.375 0.270 0.043 0.122 0.114 0.114 0.113 0.042 0.042 0.042 0.160 0.042 0.158 0.468 0.124 0.112 0.158 0.114 0.091 Nqual -0.361 0.122 0.037-0.936-0.558-0.819-0.847-0.933-0.925-0.925-0.925-0.190-0.925-0.165-0.671-0.561-0.944-0.165-0.810-0.679 Mabs 0.905 0.688 0.745 1.083 0.890 0.921 0.910 0.943 1.089 1.089 1.089 0.848 1.089 0.852 0.632 0.888 0.948 0.852 0.920 0.967 Phase annealing cycle: 10 Beta = 0.18633 Ralpha 0.125 0.392 0.279 0.042 0.122 0.113 0.117 0.112 0.042 0.042 0.042 0.154 0.042 0.160 0.468 0.119 0.108 0.158 0.115 0.093 Nqual -0.320-0.011 0.174-0.925-0.635-0.812-0.835-0.935-0.925-0.925-0.925-0.155-0.925-0.282-0.671-0.596-0.875-0.165-0.817-0.736 Mabs 0.906 0.680 0.749 1.089 0.879 0.920 0.914 0.948 1.089 1.089 1.089 0.850 1.089 0.845 0.632 0.880 0.946 0.852 0.921 0.960 Phase refinement cycle: 1 Ralpha 0.226 0.624 0.435 0.059 0.243 0.185 0.198 0.194 0.059 0.059 0.059 0.294 0.059 0.311 0.769 0.237 0.191 0.311 0.184 0.176 Nqual -0.471-0.074 0.282-0.927-0.573-0.832-0.857-0.906-0.927-0.927-0.927-0.117-0.927-0.088-0.620-0.556-0.904-0.088-0.832-0.731 Mabs 0.757 0.580 0.641 0.928 0.741 0.785 0.774 0.799 0.928 0.928 0.928 0.706 0.928 0.702 0.542 0.746 0.798 0.702 0.785 0.804 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.159 -0.664 0.893 0.846 0.241 +-++- ---++ ----+ +---+ ++- 810089. 0.480 -0.344 -0.244 0.631 0.847 +++++ +++-+ ---++ -+-++ +-+ 1953293. 0.295 -0.168 0.400 0.717 0.908 ++--- ----- -+-+- ++--+ -++ 1377857. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 597829. 0.166 -0.848 0.893 0.820 0.176 +-++- ---++ ----+ +---+ ++- 891993. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 265661. 0.115 -0.834 0.798 0.903 0.128 +--++ -+-+- ----+ +-+-+ ++- 1328305. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 350069. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1750345. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 363117. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1815585. 0.229 -0.604 0.484 0.767 0.349 +++++ +++-+ -+-++ +++++ +++ 689317. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1349433. 0.222 -0.549 0.484 0.768 0.383 +++++ +++-+ -+-++ +++++ +++ 455709. 0.507 -0.731 0.430 0.612 0.555 ++--- +---- -+--- ++-++ -+- 181393. 0.152 -0.822 0.893 0.828 0.169 +-++- ---++ ----+ +---+ ++- 906965. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 340521. 0.222 -0.549 0.484 0.768 0.383 +++++ +++-+ -+-++ +++++ +++ 1702605. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 124417. 0.132 -0.935 -0.108 0.894 0.132 +---+ +++-- +++-- --+++ --- 622085. 0.276 -0.702 0.465 0.740 0.337 +++++ +++-+ -+--+ +-++- -+- 1013273. 0.341 -0.286 0.400 0.696 0.782 ++--- ----- -+-+- ++--+ -++ 872061. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 166001. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 830005. 0.322 -0.539 0.488 0.720 0.491 +++-+ -+--+ -+-+- +++++ +++ 2052873. 0.164 -0.877 0.893 0.820 0.169 +-++- ---++ ----+ +---+ ++- 1875757. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 990177. 0.115 -0.834 0.798 0.903 0.128 +--++ -+-+- ----+ +-+-+ ++- 756581. 0.498 -0.680 0.543 0.624 0.571 +++-+ +++-+ ---+- +++-+ +++ 1685753. 0.173 -0.730 0.893 0.840 0.221 +-++- ---++ ----+ +---+ ++- 40157. 0.230 -0.783 -0.196 0.783 0.258 +--++ -+--- +++-+ -+-+- --+ 200785. 0.322 -0.539 0.488 0.720 0.491 +++-+ -+--+ -+-+- +++++ +++ 1904881. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 1642629. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 252273. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 170201. 0.139 -0.970 -0.108 0.898 0.139 +---+ +++-- +++-- --+++ --- 469885. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 384225. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 15369. 0.139 -0.970 -0.108 0.898 0.139 +---+ +++-- +++-- --+++ --- 1035749. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 1542353. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 854997. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 351505. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 852921. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 80681. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1696517. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1261365. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1995085. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 971829. 0.229 -0.604 0.484 0.767 0.349 +++++ +++-+ -+-++ +++++ +++ 1968253. 0.139 -0.970 -0.108 0.898 0.139 +---+ +++-- +++-- --+++ --- 874349. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1742241. 0.139 -0.970 -0.108 0.898 0.139 +---+ +++-- +++-- --+++ --- 866769. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 478737. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1447645. 0.268 -0.637 0.465 0.744 0.366 +++++ +++-+ -+--+ +-++- -+- 1482665. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1874237. 0.141 -0.970 -0.108 0.900 0.141 +---+ +++-- +++-- --+++ --- 813081. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 719357. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 718581. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1206709. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1612985. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 664841. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1315557. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 235029. 0.268 -0.637 0.465 0.744 0.366 +++++ +++-+ -+--+ +-++- -+- 522161. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 1172861. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 137105. 0.276 -0.702 0.465 0.740 0.337 +++++ +++-+ -+--+ +-++- -+- 807901. 0.115 -0.834 0.798 0.903 0.128 +--++ -+-+- ----+ +-+-+ ++- 844345. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 1927917. 0.115 -0.799 0.798 0.913 0.138 +--++ -+-+- ----+ +-+-+ ++- 412661. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 168869. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 686473. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 384609. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 145257. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1132077. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1180021. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1323157. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 921393. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 190493. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1947681. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1225725. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 152157. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1663073. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 875033. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1225129. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1541353. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1934321. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 49349. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 760785. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1667133. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1954897. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 135421. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1288373. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 952465. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1973641. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1068201. 0.139 -0.970 -0.108 0.898 0.139 +---+ +++-- +++-- --+++ --- 916945. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1354417. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 156957. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1620313. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 731289. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 625029. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1358369. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1505009. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 872941. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1731217. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1826773. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 389721. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1199129. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 784785. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1173429. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1615833. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1868025. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1597213. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1031201. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 96809. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1049361. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 614201. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1890493. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 373605. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 873013. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1499113. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1976317. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 719253. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1721625. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1963493. 0.041 -0.927 0.959 1.069 0.041* +-+-- +-+++ ----- +---+ ++- 1071101. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1786953. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1756049. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1691073. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1784977. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 333785. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1225949. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1725957. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 992701. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 416933. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1046341. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 66757. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1503481. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 2034717. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1902925. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 391669. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1097677. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 574509. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1658289. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 843181. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 724129. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1326009. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 775393. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1530229. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1056773. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 760021. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 429953. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 147469. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 506989. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1702953. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1676117. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 737345. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1589573. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 469745. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1734193. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1526053. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1148721. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 503585. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 581165. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 2061289. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 366469. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 33565. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 839125. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 808673. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1697865. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1188253. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1541629. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 2084081. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1811265. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 2031797. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 795965. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 966085. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1991045. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1502005. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 2087029. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 392533. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 159193. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1104097. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1862793. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 451269. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 219233. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1661665. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 732037. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 211117. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 267677. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1473817. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1583705. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1223801. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1342225. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 404677. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1094177. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1338385. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 164845. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1603357. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 32969. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1630973. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- 1193. 0.041 -0.927 0.959 1.069 0.041 +-+-- +-+++ ----- +---+ ++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 157 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 35 0.140 - 0.160 11 0.160 - 0.180 8 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 5 0.240 - 0.260 11 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 4 0.340 - 0.360 2 0.360 - 0.380 4 0.380 - 0.400 6 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 0 0.480 - 0.500 3 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 3 0.560 - 0.580 1 0.580 - 0.600 1 0.600 - 9.999 5 256. Phase sets refined - best is code 1963493. with CFOM = 0.0414 0.4 seconds CPU time Tangent expanded to 325 out of 325 E greater than 1.200 Highest memory used = 1426 / 1891 0.0 seconds CPU time FMAP and GRID set by program FMAP 8 3 10 GRID -3.571 -2 -2 3.571 2 2 E-Fourier for 2007may0011 in P2(1)/c Maximum = 341.94, minimum = -123.59 highest memory used = 8674 / 2899 0.0 seconds CPU time Peak list optimization RE = 0.211 for 9 surviving atoms and 325 E-values Highest memory used = 1489 / 2925 0.0 seconds CPU time E-Fourier for 2007may0011 in P2(1)/c Maximum = 356.09, minimum = -128.48 highest memory used = 8674 / 2899 0.0 seconds CPU time Peak list optimization RE = 0.207 for 9 surviving atoms and 325 E-values Highest memory used = 1489 / 2925 0.0 seconds CPU time E-Fourier for 2007may0011 in P2(1)/c Maximum = 363.60, minimum = -116.71 highest memory used = 8674 / 2899 0.0 seconds CPU time Molecule 1 scale 1.000 inches = 2.540 cm per Angstrom 11 12 4 3 9 10 8 14 2 7 5 6 1 13 Atom Peak x y z SOF Height Distances and Angles 1 364. 0.8986 0.6810 0.2303 1.000 0.06 0 6 1.355 0 13 1.195 175.8 2 339. 1.2289 0.6062 0.2427 1.000 0.02 0 6 1.182 0 10 1.137 160.2 0 14 1.358 40.1 120.2 3 312. 1.0227 0.4328 0.2467 1.000 0.12 0 4 1.393 0 7 1.398 104.2 0 12 1.250 124.3 130.9 0 14 1.571 148.2 44.6 87.5 4 281. 0.8776 0.3571 0.2589 1.000 0.11 0 3 1.393 0 8 1.271 108.0 0 11 1.141 160.8 91.1 5 256. 0.6958 0.4962 0.2496 1.000 0.08 0 7 1.276 0 8 1.427 104.1 6 245. 1.0389 0.6059 0.2370 1.000 0.06 0 1 1.355 0 2 1.182 129.8 0 7 1.538 104.0 126.1 0 14 0.886 147.8 80.7 47.1 7 245. 0.8946 0.5160 0.2426 1.000 0.10 0 3 1.398 0 5 1.276 112.3 0 6 1.538 109.3 138.4 0 14 1.139 75.7 169.2 34.8 8 208. 0.6902 0.3931 0.2588 1.000 0.09 0 4 1.271 0 5 1.427 111.4 0 9 1.528 118.8 129.8 0 11 1.724 41.4 152.7 77.3 9 165. 0.4998 0.3250 0.2747 1.000 0.04 0 8 1.528 0 11 2.038 55.6 10 95. 1.4005 0.5788 0.2408 1.000 0.04 0 2 1.137 11 87. 0.8115 0.2808 0.2749 1.000 0.06 0 4 1.141 0 8 1.724 47.4 0 9 2.038 94.5 47.0 12 65. 1.2232 0.4231 0.2660 1.000 0.00 0 3 1.250 0 14 1.964 53.0 13 63. 0.7860 0.7512 0.2235 1.000 0.06 0 1 1.195 14 55. 1.0599 0.5438 0.2123 1.000 0.26 0 2 1.358 0 3 1.571 136.5 0 6 0.886 59.2 153.4 0 7 1.139 153.3 59.6 98.1 0 12 1.964 97.9 39.5 151.3 98.3 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007may0011 finished at 16:59:45 Total CPU time: 0.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++