+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2009src1084 started at 23:12:42 on 05 Oct 2009 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1084 in P2(1)/c CELL 0.71073 14.6651 17.6331 30.0183 90.000 97.668 90.000 ZERR 4.00 0.0005 0.0007 0.0011 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O P BR LA UNIT 288 240 16 16 12 4 V = 7693.05 At vol = 22.9 F(000) = 2984.0 mu = 2.24 mm-1 Max single Patterson vector = 75.6 cell wt = 5966.88 rho = 1.288 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 0.00 -3.00 0.00 3.97 0.70 Observed but should be systematically absent 0.00 3.00 0.00 4.05 0.95 Observed but should be systematically absent -6.00 0.00 1.00 3.36 0.80 Observed but should be systematically absent -4.00 0.00 1.00 12.73 1.90 Observed but should be systematically absent -4.00 0.00 1.00 12.09 2.18 Observed but should be systematically absent 4.00 0.00 -1.00 11.23 2.39 Observed but should be systematically absent -3.00 0.00 -1.00 10.94 2.44 Observed but should be systematically absent -3.00 0.00 -1.00 6.73 1.39 Observed but should be systematically absent -9.00 0.00 -1.00 13.26 2.88 Observed but should be systematically absent 9.00 0.00 -3.00 12.36 3.02 Observed but should be systematically absent -9.00 0.00 3.00 9.36 1.71 Observed but should be systematically absent 3.00 0.00 -3.00 8.65 1.52 Observed but should be systematically absent -3.00 0.00 3.00 7.30 1.63 Observed but should be systematically absent -3.00 0.00 3.00 12.01 2.23 Observed but should be systematically absent -2.00 0.00 3.00 2.87 0.62 Observed but should be systematically absent -2.00 0.00 3.00 4.29 1.07 Observed but should be systematically absent 4.00 0.00 3.00 3.67 0.70 Observed but should be systematically absent -6.00 0.00 -3.00 17.10 3.77 Observed but should be systematically absent -6.00 0.00 -3.00 14.66 3.35 Observed but should be systematically absent 6.00 0.00 3.00 14.73 2.95 Observed but should be systematically absent 4.00 0.00 -5.00 23.74 2.86 Observed but should be systematically absent -4.00 0.00 5.00 17.52 3.49 Observed but should be systematically absent -2.00 0.00 -5.00 9.36 2.19 Observed but should be systematically absent -3.00 0.00 -5.00 12.51 2.62 Observed but should be systematically absent 3.00 0.00 5.00 14.91 2.24 Observed but should be systematically absent 3.00 0.00 5.00 11.30 2.51 Observed but should be systematically absent 3.00 0.00 5.00 12.42 2.93 Observed but should be systematically absent -3.00 0.00 -5.00 14.65 3.34 Observed but should be systematically absent 4.00 0.00 5.00 14.32 2.74 Observed but should be systematically absent 4.00 0.00 5.00 12.98 3.00 Observed but should be systematically absent -4.00 0.00 -5.00 16.15 3.39 Observed but should be systematically absent -4.00 0.00 -5.00 19.68 3.47 Observed but should be systematically absent -4.00 0.00 -5.00 15.07 3.55 Observed but should be systematically absent 5.00 0.00 5.00 8.93 1.65 Observed but should be systematically absent 3.00 0.00 -7.00 11.32 2.42 Observed but should be systematically absent -2.00 0.00 7.00 36.23 6.49 Observed but should be systematically absent 2.00 0.00 -7.00 35.62 4.38 Observed but should be systematically absent 2.00 0.00 -7.00 30.78 4.04 Observed but should be systematically absent 2.00 0.00 -7.00 42.47 3.88 Observed but should be systematically absent 1.00 0.00 -7.00 62.50 7.26 Observed but should be systematically absent -1.00 0.00 7.00 49.30 7.41 Observed but should be systematically absent 1.00 0.00 -7.00 46.22 5.03 Observed but should be systematically absent -1.00 0.00 7.00 42.63 7.76 Observed but should be systematically absent 1.00 0.00 7.00 5.23 1.20 Observed but should be systematically absent 8.00 0.00 -9.00 10.74 2.66 Observed but should be systematically absent 2.00 0.00 -9.00 14.42 2.99 Observed but should be systematically absent 2.00 0.00 -9.00 18.60 3.41 Observed but should be systematically absent -5.00 0.00 -9.00 24.32 5.74 Observed but should be systematically absent 5.00 0.00 9.00 10.87 2.19 Observed but should be systematically absent 5.00 0.00 9.00 13.61 3.21 Observed but should be systematically absent ** Etc. ** 74278 Reflections read, of which 1715 rejected Maximum h, k, l and 2-Theta = 19. 22. 39. 55.07 17017 Unique reflections, of which 12982 observed R(int) = 0.0674 R(sigma) = 0.0683 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) 41. 123. 319. 496. 622. 721. 540. 674. 907. 1251. 1655. 2211. 2646. N(measured) 41. 123. 321. 505. 632. 747. 554. 727. 979. 1391. 2012. 2962. 4345. N(theory) 63. 123. 321. 505. 632. 747. 554. 727. 979. 1391. 2013. 3015. 4665. 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 = 35096 / 85085 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 4689 3955 3345 2746 2274 1887 1548 1249 999 787 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.989 0.932 0.855 0.905 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 2009src1084 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 20 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 376 mtpr 40 mnqr 10 TREF np 256. nE 692 kapscal 0.900 ntan 2 wn -0.599 FMAP code 8 PLAN npeaks -139 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 376 Reflections and 6949. unique TPR for phase annealing 692 Phases refined using 33118. unique TPR 1204 Reflections and 66357. unique TPR for R(alpha) 0.2 seconds CPU time 3652 Unique negative quartets found, 3652 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 22129 / 76604 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 2 0 8 2.551 0.99 0 6 8 2.749 0.40 -4 0 4 2.631 0.00 2 0 12 2.768 0.00 2 6 8 2.732 0.42 0 6 16 3.014 0.48 2 6 0 2.703 0.40 0 6 0 2.140 0.00 2 6 4 2.518 0.46 2 0 4 2.031 0.01 4 6 20 3.333 0.40 4 0 12 2.260 0.00 2 6 12 2.841 0.50 4 6 12 2.570 0.41 0 6 4 2.556 0.41 4 0 20 2.367 0.02 -2 6 4 2.262 0.43 -2 0 12 2.039 0.09 -4 12 4 2.961 0.47 0 12 0 2.416 1.00 2 12 8 2.716 0.49 0 12 8 2.370 0.88 -2 6 20 2.708 0.41 2 6 24 2.712 0.41 -8 2 24 3.107 0.41 -2 0 8 1.944 0.99 -4 6 4 2.281 0.45 0 6 24 2.703 0.40 -2 6 12 2.177 0.44 -4 6 12 2.467 0.47 0 12 16 2.665 0.94 2 6 16 2.152 0.47 4 12 4 2.352 0.42 -6 4 24 2.389 0.54 -2 2 28 2.814 0.87 -6 2 8 2.277 0.43 2 12 12 2.526 0.51 -10 4 20 2.489 0.42 -4 2 20 2.335 0.71 -6 10 16 2.300 0.45 4 12 12 2.429 0.46 -8 4 24 2.395 0.60 -6 4 8 2.158 0.45 -4 4 20 2.302 0.42 -2 12 12 2.113 0.42 2 12 4 2.071 0.43 -10 2 12 2.066 0.72 -10 2 20 2.311 0.53 -2 4 28 2.367 0.50 -2 4 20 2.210 0.45 -2 6 16 1.987 0.44 -10 4 16 2.233 0.48 0 12 4 2.065 0.43 6 6 20 2.165 0.46 2 12 16 2.015 0.84 -10 2 16 2.277 0.42 -8 10 20 2.052 0.43 -6 8 24 2.083 0.63 -4 8 20 2.066 0.43 -12 4 8 2.100 0.64 -4 4 28 2.148 0.43 -4 10 20 1.963 0.56 10 2 14 2.504 0.60 0 14 16 2.060 0.53 -2 6 28 1.943 0.44 -12 2 6 2.230 0.59 -12 4 6 2.072 0.51 10 4 6 2.015 0.43 0 0 16 1.782 1.00 4 6 4 1.809 0.45 0 0 24 1.780 0.86 -2 12 4 1.888 0.48 0 6 12 1.877 0.59 2 0 24 1.669 0.98 0 0 20 1.696 0.00 -8 2 8 1.875 0.56 4 0 16 1.705 1.00 2 12 0 1.763 0.91 -8 4 20 1.892 0.46 -6 2 24 1.871 0.44 -2 2 4 1.751 -6 2 16 1.654 0.44 -6 8 8 1.914 0.55 -6 4 16 1.735 0.44 -8 4 8 1.728 0.50 -6 8 16 1.852 0.43 -2 12 8 1.759 0.81 -10 10 12 1.770 0.82 4 6 22 2.235 0.49 -4 8 12 1.802 0.43 10 2 6 2.233 0.67 -2 0 28 1.589 0.03 -8 10 8 1.663 0.44 0 2 16 1.674 0.44 4 6 16 1.765 0.46 -4 14 4 1.835 0.77 10 4 4 1.833 0.48 -4 2 16 1.836 0.50 -4 0 20 1.606 0.00 0 8 24 2.029 0.43 -8 4 12 1.606 0.46 0 8 16 1.621 0.45 -2 2 20 1.620 0.73 -2 12 16 1.907 0.71 6 6 18 2.079 0.44 -2 12 20 1.754 0.44 -12 2 12 1.921 0.45 2 2 12 1.990 0.99 8 6 8 1.951 0.43 -8 4 4 1.706 0.44 -4 2 28 1.749 0.55 8 4 8 1.855 0.50 -12 10 6 1.922 0.51 12 2 10 2.200 0.43 -4 10 24 1.904 0.47 2 8 24 1.969 0.43 10 4 14 2.020 0.47 10 4 0 1.704 0.44 0 12 12 1.712 0.46 -10 10 2 1.806 0.50 -12 4 14 1.933 0.57 -4 4 16 1.748 0.44 -8 8 20 1.865 0.45 -6 4 12 1.689 0.47 10 2 4 1.613 0.61 -12 4 4 1.724 0.45 4 2 12 1.583 0.53 12 4 10 1.991 0.51 Expected value of Sigma-1 = 0.950 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 2 0 8 2.551 0 sigma-1 = 0.993 -4 0 4 2.631 180 sigma-1 = 0.000 2 0 12 2.768 180 sigma-1 = 0.000 0 6 0 2.140 180 sigma-1 = 0.000 2 0 4 2.031 180 sigma-1 = 0.006 4 0 12 2.260 180 sigma-1 = 0.000 -2 5 2 2.511 random phase -3 1 2 2.322 random phase 4 0 20 2.367 180 sigma-1 = 0.022 -2 0 12 2.039 180 sigma-1 = 0.090 0 12 0 2.416 0 sigma-1 = 1.000 -1 5 2 2.164 random phase 0 12 8 2.370 0 sigma-1 = 0.884 -2 0 8 1.944 0 sigma-1 = 0.991 3 1 3 3.114 random phase -4 6 12 2.467 random phase 0 12 16 2.665 0 sigma-1 = 0.938 1 5 2 2.279 random phase -3 2 1 3.125 random phase -2 2 28 2.814 0 sigma-1 = 0.875 -3 2 3 2.914 random phase -5 1 6 2.003 random phase -4 5 11 2.475 random phase 7 2 1 2.385 random phase 4 7 3 2.431 random phase -4 1 5 2.287 random phase -3 8 7 2.356 random phase 3 8 5 2.539 random phase 4 2 1 1.942 random phase -3 5 11 2.153 random phase 2 12 16 2.015 0 sigma-1 = 0.844 -1 1 15 2.007 random phase -2 2 5 2.355 random phase -6 8 3 2.004 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 153 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 21730 / 206279 0.1 seconds CPU time STRUCTURE SOLUTION for 2009src1084 in P2(1)/c Phase annealing cycle: 1 Beta = 0.03515 Ralpha 0.027 0.189 0.029 0.146 0.208 0.027 0.024 0.027 0.024 0.025 0.146 0.030 0.029 0.261 0.517 0.029 0.027 0.026 0.095 0.025 Nqual -0.174 0.020-0.113-0.490 0.236 0.205-0.558 0.177-0.828-0.788-0.575 0.009-0.190-0.223-0.062 0.045-0.071-0.952-0.139-0.657 Mabs 1.090 0.822 1.081 0.888 0.817 1.088 1.141 1.106 1.152 1.159 0.871 1.090 1.073 0.773 0.614 1.091 1.085 1.157 0.904 1.149 Phase annealing cycle: 2 Beta = 0.03906 Ralpha 0.033 0.168 0.033 0.139 0.175 0.034 0.031 0.034 0.031 0.031 0.138 0.033 0.034 0.200 0.499 0.033 0.034 0.031 0.066 0.031 Nqual 0.315 0.178 0.315-0.461 0.623 0.145-0.908 0.145-0.908-0.977-0.486 0.315 0.145-0.169-0.211 0.315 0.145-0.977 0.024-0.977 Mabs 1.152 0.855 1.152 0.912 0.866 1.156 1.209 1.156 1.209 1.213 0.915 1.152 1.156 0.832 0.624 1.152 1.156 1.213 1.011 1.213 Phase annealing cycle: 3 Beta = 0.04340 Ralpha 0.033 0.169 0.033 0.140 0.157 0.034 0.031 0.034 0.031 0.031 0.134 0.033 0.034 0.182 0.490 0.033 0.034 0.031 0.057 0.031 Nqual 0.315 0.052 0.315-0.540 0.658 0.145-0.908 0.145-0.908-0.977-0.447 0.315 0.145 0.040-0.153 0.315 0.145-0.977 0.077-0.977 Mabs 1.152 0.857 1.152 0.913 0.883 1.156 1.209 1.156 1.209 1.213 0.916 1.152 1.156 0.848 0.631 1.152 1.156 1.213 1.032 1.213 Phase annealing cycle: 4 Beta = 0.04822 Ralpha 0.033 0.162 0.033 0.139 0.160 0.034 0.031 0.034 0.031 0.031 0.134 0.033 0.034 0.175 0.480 0.033 0.034 0.031 0.059 0.031 Nqual 0.315 0.021 0.315-0.608 0.660 0.145-0.908 0.145-0.908-0.977-0.486 0.315 0.145 0.022-0.215 0.315 0.145-0.977 0.147-0.977 Mabs 1.152 0.865 1.152 0.913 0.884 1.156 1.209 1.156 1.209 1.213 0.920 1.152 1.156 0.854 0.637 1.152 1.156 1.213 1.035 1.213 Phase annealing cycle: 5 Beta = 0.05358 Ralpha 0.033 0.167 0.033 0.137 0.162 0.034 0.031 0.034 0.031 0.031 0.137 0.033 0.034 0.164 0.466 0.033 0.034 0.031 0.058 0.031 Nqual 0.315 0.047 0.315-0.558 0.663 0.145-0.908 0.145-0.908-0.977-0.498 0.315 0.145 0.018-0.362 0.315 0.145-0.977 0.119-0.977 Mabs 1.152 0.861 1.152 0.914 0.882 1.156 1.209 1.156 1.209 1.213 0.917 1.152 1.156 0.863 0.645 1.152 1.156 1.213 1.036 1.213 Phase annealing cycle: 6 Beta = 0.05954 Ralpha 0.033 0.168 0.033 0.136 0.162 0.034 0.031 0.034 0.031 0.031 0.136 0.033 0.034 0.171 0.447 0.033 0.034 0.031 0.059 0.031 Nqual 0.315 0.087 0.315-0.503 0.688 0.145-0.908 0.145-0.908-0.977-0.524 0.315 0.145 0.081-0.371 0.315 0.145-0.977 0.120-0.977 Mabs 1.152 0.861 1.152 0.916 0.883 1.156 1.209 1.156 1.209 1.213 0.916 1.152 1.156 0.855 0.652 1.152 1.156 1.213 1.037 1.213 Phase annealing cycle: 7 Beta = 0.06615 Ralpha 0.033 0.167 0.033 0.139 0.161 0.034 0.031 0.034 0.031 0.031 0.131 0.033 0.034 0.170 0.433 0.033 0.034 0.031 0.057 0.031 Nqual 0.315 0.093 0.315-0.519 0.690 0.145-0.908 0.145-0.908-0.977-0.471 0.315 0.145 0.075 0.112 0.315 0.145-0.977 0.119-0.977 Mabs 1.152 0.859 1.152 0.914 0.885 1.156 1.209 1.156 1.209 1.213 0.920 1.152 1.156 0.856 0.658 1.152 1.156 1.213 1.036 1.213 Phase annealing cycle: 8 Beta = 0.07350 Ralpha 0.033 0.167 0.033 0.138 0.159 0.034 0.031 0.034 0.031 0.031 0.133 0.033 0.034 0.167 0.420 0.033 0.034 0.031 0.058 0.031 Nqual 0.315 0.101 0.315-0.554 0.682 0.145-0.908 0.145-0.908-0.977-0.547 0.315 0.145 0.103-0.124 0.315 0.145-0.977 0.119-0.977 Mabs 1.152 0.860 1.152 0.912 0.884 1.156 1.209 1.156 1.209 1.213 0.919 1.152 1.156 0.858 0.663 1.152 1.156 1.213 1.037 1.213 Phase annealing cycle: 9 Beta = 0.08167 Ralpha 0.033 0.167 0.033 0.136 0.160 0.034 0.031 0.034 0.031 0.031 0.136 0.033 0.034 0.169 0.427 0.033 0.034 0.031 0.058 0.031 Nqual 0.315 0.080 0.315-0.590 0.671 0.145-0.908 0.145-0.908-0.977-0.480 0.315 0.145 0.088-0.060 0.315 0.145-0.977 0.119-0.977 Mabs 1.152 0.862 1.152 0.914 0.884 1.156 1.209 1.156 1.209 1.213 0.916 1.152 1.156 0.856 0.660 1.152 1.156 1.213 1.037 1.213 Phase annealing cycle: 10 Beta = 0.09074 Ralpha 0.033 0.172 0.033 0.140 0.160 0.034 0.031 0.034 0.031 0.031 0.137 0.033 0.034 0.167 0.426 0.033 0.034 0.031 0.058 0.031 Nqual 0.315 0.102 0.315-0.594 0.680 0.145-0.908 0.145-0.908-0.977-0.497 0.315 0.145 0.083-0.050 0.315 0.145-0.977 0.119-0.977 Mabs 1.152 0.856 1.152 0.911 0.884 1.156 1.209 1.156 1.209 1.213 0.914 1.152 1.156 0.861 0.661 1.152 1.156 1.213 1.037 1.213 Phase refinement cycle: 1 Ralpha 0.363 1.465 0.363 1.042 1.088 0.352 0.238 0.352 0.238 0.230 1.013 0.363 0.352 1.480 2.616 0.363 0.352 0.230 0.708 0.230 Nqual 0.043 0.108 0.043-0.499 0.818-0.113-0.901-0.113-0.901-0.974-0.475 0.043-0.113-0.005-0.195 0.043-0.113-0.974-0.027-0.974 Mabs 0.644 0.442 0.644 0.494 0.487 0.649 0.701 0.649 0.701 0.707 0.498 0.644 0.649 0.441 0.359 0.644 0.649 0.707 0.550 0.707 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 810089. 0.333 0.103 0.205 0.717 0.825 ++--+ +++-- ----- ----+ ++-++ +-+-- ++-+- +---+ -++-- ----+ ++--+ +-+-+ ----- 1953293. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1377857. 0.194 -0.660 0.223 0.838 0.194 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- ++--- 597829. 0.199 0.853 0.223 0.833 2.307 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- +++-- 891993. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 265661. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1328305. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 350069. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1750345. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 363117. 0.178 -0.691 0.223 0.855 0.178 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- +++-- 1815585. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 689317. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 1349433. 0.337 -0.118 0.206 0.713 0.569 ++--+ +++-- ----- ----+ ++-++ +-+-- ++-+- +---+ -++-- ----- ++--+ +-+-+ ----- 455709. 0.481 -0.484 0.745 0.634 0.494 ++--- ++--+ +++-+ ----+ +--++ -+-+- -+++- +-+-+ +--+- +--+- ----- +-++- +-++- 181393. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 906965. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 340521. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1702605. 0.120 -0.152 0.810 0.904 0.319 -+--+ ----+ --+++ +++-+ --+++ -++-- +-+-+ +---- ---++ +-+-+ -+--+ -+-++ --+-- 124417. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 622085. 0.200 0.840 0.223 0.832 2.269 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- ++--- 1013273. 0.337 -0.118 0.206 0.713 0.569 ++--+ +++-- ----- ----+ ++-++ +-+-- ++-+- +---+ -++-- ----- ++--+ +-+-+ ----- 872061. 0.199 0.851 0.223 0.833 2.301 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- +++-- 166001. 0.120 -0.152 0.810 0.904 0.319 -+--+ ----+ --+++ +++-+ --+++ -++-- +-+-+ +---- ---++ +-+-+ -+--+ -+-++ --+-- 830005. 0.178 -0.691 0.223 0.855 0.178 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- +++-- 2052873. 0.196 -0.692 0.223 0.836 0.196 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- ++--- 1875757. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 990177. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 756581. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1685753. 0.447 -0.265 0.740 0.645 0.558 -++-+ +---+ --+++ +--++ ----- +--++ ---++ +-+-- -+-+- ++--+ +---+ +-++- ---+- 40157. 0.177 -0.686 0.223 0.855 0.177 ++--+ +++-- ----- ----+ ++-+- +-+-- ++--+ --++- ---+- -++++ +---+ -+-+- +++-- 200785. 0.441 -0.815 0.822 0.652 0.441 ++--- ++--+ +++-+ ----+ +--+- ++-+- -+--+ --++- +++-- ++--+ -+--- -+--- ++-++ 1219837. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1135797. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1518025. 0.088 -0.952 0.826 1.036 0.088 -+--+ ----+ --+++ +++-+ --++- -++-- +-++- --+++ -++-+ ++-+- ----+ +-+-- +++-- 351505. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1065297. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1131949. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 854997. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 984441. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1484681. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1041549. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 1298669. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1013441. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 252273. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 60721. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 399017. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1586817. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1821593. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 783749. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 82133. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1229893. 0.088 -0.952 0.826 1.036 0.088 -+--+ ----+ --+++ +++-+ --++- -++-- +-++- --+++ -++-+ ++-+- ----+ +-+-- +++-- 410665. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1940833. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 296533. 0.120 -0.152 0.810 0.904 0.319 -+--+ ----+ --+++ +++-+ --+++ -++-- +-+-+ +---- ---++ +-+-+ -+--+ -+-++ --+-- 697705. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1208605. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 322597. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 333761. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 971829. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1125493. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1001477. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1433161. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1316197. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1074865. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 360909. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 522161. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 137105. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 435857. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1182877. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 462425. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 634117. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 1706773. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 111345. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1175145. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 686473. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 168869. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1938781. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1816769. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2058549. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1140665. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 49029. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1832437. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1253649. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1541353. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 1252601. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1330385. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 180861. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1730937. 0.058 -0.238 0.930 1.144 0.188 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +-+-+ 150409. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1974321. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1282997. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1268161. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 228133. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2068701. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1934321. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 916945. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1620313. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1738413. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 882437. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1796629. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1467493. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1460981. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 745257. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 500389. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2023965. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 800217. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1199129. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 267477. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 984401. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 183361. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 303457. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 176649. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1047881. 0.058 -0.136 0.924 1.114 0.272 +---- ---+- +-+++ -+--+ +++-+ ++-++ +---- +-+-+ ---+- ---++ ---++ +--+- +---+ 1143929. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 69841. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 341517. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1487077. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1721625. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 288593. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 652533. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 951517. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1496489. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1335249. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 414597. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1849477. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 858777. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2087245. 0.052 -0.989 0.975 1.279 0.052* +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 411049. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2055245. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1887617. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1053081. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1071101. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1611701. 0.083 -0.965 0.829 1.051 0.083 -+--+ ----+ --+++ +++-+ --++- -++-- +-++- --+++ -++-+ ++-+- ----+ +-+-- ++--- 1266245. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 198845. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 536277. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 355657. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1225949. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1048129. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2053169. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1784977. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 800557. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1748853. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2034717. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1106961. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1334633. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 90533. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 381709. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 380585. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 775393. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1999989. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 242941. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 21601. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1897257. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1007497. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2057037. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 837769. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1257865. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 630785. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2073201. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 187989. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1425845. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1734193. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 975337. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 939945. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1830777. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 255557. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1321. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 357605. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 2052077. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 6713. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1592401. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 983789. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 170633. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1502005. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 168353. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 97617. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1255677. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1241433. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 791989. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 398209. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2084081. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1096165. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 688705. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1928857. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 363025. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 238037. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 2016869. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1583705. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 29825. 0.052 -0.989 0.975 1.279 0.052 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -++-+ 1234897. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1190185. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 400469. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1627069. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 711265. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ 1327089. 0.054 -0.951 0.968 1.246 0.054 +---- ---+- +-+++ -+--+ +++-- ++-++ +--++ ---+- -++-- -++-- -+-++ -++-+ -+--+ CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 145 0.060 - 0.080 0 0.080 - 0.100 3 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 6 0.180 - 0.200 36 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 44 0.280 - 0.300 0 0.300 - 0.320 3 0.320 - 0.340 0 0.340 - 0.360 1 0.360 - 0.380 1 0.380 - 0.400 0 0.400 - 0.420 1 0.420 - 0.440 0 0.440 - 0.460 1 0.460 - 0.480 0 0.480 - 0.500 1 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 4 0.580 - 0.600 0 0.600 - 9.999 9 256. Phase sets refined - best is code 2087245. with CFOM = 0.0525 1.2 seconds CPU time Tangent expanded to 4689 out of 4689 E greater than 1.200 Highest memory used = 18892 / 27268 0.7 seconds CPU time FMAP and GRID set by program FMAP 8 2 76 GRID -1.370 -1 -1 1.370 1 1 E-Fourier for 2009src1084 in P2(1)/c Maximum = 501.64, minimum = -90.42 highest memory used = 9684 /158356 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height LA1 0.0153 0.7432 0.3776 1.0000 501.6 BR2 0.0267 0.0843 0.1143 1.0000 304.8 BR3 0.0492 0.9079 0.3735 1.0000 279.1 P4 0.1198 0.2556 0.2445 1.0000 141.1 P5 0.1580 0.7514 -0.0047 1.0000 136.6 P6 0.2144 0.2669 0.0715 1.0000 126.5 P7 0.2235 0.6613 0.3261 1.0000 113.3 P8 0.5032 0.2869 0.3860 1.0000 102.1 Peak list optimization RE = 0.231 for 76 surviving atoms and 4689 E-values Highest memory used = 2499 / 42201 0.3 seconds CPU time E-Fourier for 2009src1084 in P2(1)/c Maximum = 477.53, minimum = -104.83 highest memory used = 9748 /158356 0.1 seconds CPU time Peak list optimization RE = 0.217 for 93 surviving atoms and 4689 E-values Highest memory used = 2563 / 42201 0.3 seconds CPU time E-Fourier for 2009src1084 in P2(1)/c Maximum = 474.96, minimum = -83.21 highest memory used = 9748 /158356 0.1 seconds CPU time Molecule 1 scale 0.392 inches = 0.996 cm per Angstrom 116 1**3 1 81 90 79 P8 82 126 135 88 139 104 96 BR2 112 114 111 71 87 131 32 64 133 73 118 57 122 125 83 76 74 19 62 26 27 BR3 56 133 86 35 120 102 25 75 103 22 8 34 P6 24 58 98 29 *3 138 11 105 40 77 89 44 107 31 80 BR2 9 P5 10 137 2 117 94 110 132 99 14 3778 124 61 97 42 113 70 LA1 7 130 45 121 115 119 93 43 67 129 84 47 60 51 128 72 36 3 52 120 66 109 1*9 BR3 4 95 4891 6 92 106 P4 59 49 1**8 125 28 P7 46 68 53 64 BR3 15 85 63 12 33 66 64 50 55 17 97 41 23 18 69 125 21 54 65 38 20 30 77 75 BR2 Atom Peak x y z SOF Height Distances and Angles LA1 0. 0.0153 0.7432 0.3776 1.000 2.95 0 BR2 2.886 0 BR3 2.952 176.2 0 P4 3.934 92.6 88.4 0 P5 3.860 92.5 86.6 174.7 0 P6 3.902 82.3 94.0 90.3 91.7 0 P7 3.881 81.9 101.8 88.6 90.8 164.1 0 2 2.390 89.4 89.8 176.5 3.5 92.9 88.8 0 3 2.477 91.4 89.5 2.3 176.1 88.2 90.3 178.7 0 6 2.327 86.4 97.3 87.9 91.1 168.5 4.5 89.3 89.7 0 9 2.393 87.0 89.3 90.1 91.5 4.7 168.8 92.9 88.1 173.0 0 43 2.859 149.4 27.5 78.8 97.4 68.6 126.6 100.9 78.9 122.1 63.9 0 44 3.824 100.5 75.8 90.1 90.3 18.2 177.2 92.5 88.4 172.9 13.5 50.8 0 68 3.192 99.7 84.0 82.2 95.6 172.3 18.7 94.6 84.3 14.3 169.9 107.9 0 85 3.898 108.7 74.9 87.8 89.3 168.8 26.8 88.8 90.0 22.4 164.1 100.3 0 103 3.954 39.5 136.9 92.7 92.1 42.9 121.4 90.7 90.5 125.8 47.6 111.0 0 113 3.404 44.5 138.8 99.4 83.3 126.0 39.0 79.9 99.9 43.4 130.6 165.5 0 115 3.519 47.0 135.8 54.0 129.7 107.1 60.0 126.2 54.0 62.9 110.7 132.9 0 130 2.477 137.9 41.2 129.5 45.4 95.7 97.2 48.6 130.7 94.2 92.2 57.7 0 134 2.570 113.8 69.9 85.6 91.1 163.5 32.0 90.9 87.8 27.5 158.8 94.9 BR2 0. -0.0267 0.5843 0.3857 1.000 3.28 0 LA1 2.886 0 103 2.518 93.8 0 113 2.431 79.1 166.3 0 115 2.617 79.3 123.3 67.3 0 124 1.815 92.5 138.9 53.9 20.8 8 75 2.996 177.7 84.1 102.7 102.6 89.7 9 77 2.661 156.7 109.2 79.1 84.9 68.0 25.5 14 133 2.663 129.8 66.1 109.5 150.5 133.5 48.4 66.0 BR3 0. 0.0492 0.9079 0.3735 1.000 2.58 0 LA1 2.952 0 43 1.384 72.5 0 61 2.394 87.9 23.4 0 67 1.500 111.5 43.8 23.7 0 97 3.388 90.3 147.0 169.1 156.8 0 130 1.963 56.3 100.3 95.4 106.0 92.5 0 132 2.335 82.4 72.1 55.7 59.7 134.6 46.9 5 64 2.812 179.5 107.5 92.3 68.7 89.4 124.2 98.0 7 66 2.473 104.8 155.2 165.2 143.3 14.8 98.0 132.6 75.0 11 120 3.353 133.4 61.5 46.1 23.7 133.1 123.4 77.0 46.7 120.0 12 125 3.202 154.5 82.2 67.0 43.8 113.4 127.7 86.7 25.6 99.5 21.1 P4 0. -0.1198 0.7556 0.2555 1.000 1.90 0 LA1 3.934 0 3 1.462 3.8 0 4 1.828 113.6 112.5 0 7 2.847 87.7 86.0 28.1 0 12 1.854 109.2 113.0 106.2 127.9 0 18 2.820 119.8 122.8 116.2 143.5 25.2 0 23 2.833 94.9 98.6 93.2 107.0 26.4 51.5 0 39 1.824 112.3 109.6 106.8 109.5 108.5 83.3 134.8 0 46 2.732 132.6 132.4 22.4 50.4 86.9 93.9 80.4 103.2 0 47 2.735 87.9 86.1 132.8 125.2 105.0 82.3 127.8 28.6 131.8 0 63 2.859 91.9 93.8 151.5 178.0 50.5 35.6 71.1 72.5 129.1 56.8 0 91 2.808 133.8 130.6 86.6 97.4 103.4 80.9 126.4 23.7 79.9 52.0 84.4 0 108 3.079 91.9 91.9 149.9 152.4 78.2 57.4 100.6 45.8 135.4 27.3 29.6 0 128 2.807 82.7 82.3 32.7 22.5 108.9 130.3 85.5 131.6 50.1 146.1 155.5 P5 0. 0.1580 0.7486 0.4953 1.000 3.97 0 LA1 3.860 0 2 1.482 5.7 0 8 2.813 89.2 84.2 0 11 1.841 107.0 111.3 111.2 0 13 1.810 113.5 108.1 26.6 111.1 0 14 1.816 108.7 109.9 129.8 107.6 108.7 0 25 2.684 126.7 129.6 92.8 25.9 86.4 110.1 0 31 2.702 84.2 89.3 124.0 25.9 133.6 104.6 51.7 0 37 2.747 130.5 132.5 127.3 91.0 101.2 23.2 88.0 96.8 0 52 2.869 83.0 83.2 120.8 127.3 111.3 27.9 137.1 113.4 51.1 0 58 2.733 136.1 130.4 52.7 106.9 26.1 86.4 81.3 132.8 75.5 97.8 0 78 2.794 93.5 98.8 171.1 60.0 152.9 57.1 78.8 48.0 56.1 68.0 127.7 0 89 2.836 90.7 85.0 29.0 137.6 28.8 102.2 114.6 152.9 106.6 92.3 45.5 0 98 3.033 99.5 104.0 114.5 8.0 117.5 108.4 33.7 18.1 94.1 124.7 114.8 0 117 2.528 131.3 128.2 89.3 118.8 65.6 43.5 102.0 134.1 39.6 56.9 43.4 0 130 2.759 39.7 44.9 128.8 87.9 152.6 82.4 113.8 62.2 97.9 67.0 163.6 0 137 3.156 90.0 95.7 145.3 37.0 147.1 83.0 60.7 21.7 77.2 93.5 133.4 P6 0. -0.2144 0.7669 0.4285 1.000 1.97 0 LA1 3.902 0 5 1.742 113.6 0 9 1.530 7.4 106.5 0 10 2.787 86.9 30.6 79.5 0 19 1.797 108.8 109.1 110.3 106.4 0 22 1.832 104.7 111.4 110.3 136.3 109.1 0 24 2.821 132.4 25.3 126.5 55.9 109.5 88.3 0 40 2.780 81.1 112.7 85.9 125.2 128.2 25.9 96.4 0 44 1.224 77.3 41.1 69.9 10.5 105.0 142.8 66.3 126.6 0 57 2.796 126.1 106.9 132.6 137.3 89.0 24.6 81.6 50.5 147.6 0 73 2.681 132.9 87.7 132.6 95.6 26.0 105.3 83.8 130.6 98.8 81.1 0 74 2.759 85.6 133.9 89.1 120.7 27.4 102.4 136.7 111.5 114.8 91.1 52.9 0 83 2.866 94.7 145.2 102.1 174.4 78.2 38.1 119.9 50.0 172.0 38.4 87.3 0 86 1.300 140.1 99.1 147.0 129.3 79.5 39.1 74.4 64.9 139.8 14.8 67.7 0 102 1.874 94.8 139.1 102.0 165.1 87.1 29.3 114.3 41.0 167.1 34.1 94.1 0 103 2.872 69.5 163.9 76.9 156.3 83.6 53.6 141.8 51.4 146.7 62.4 101.6 0 107 2.853 106.0 16.2 98.6 19.1 99.8 127.6 40.3 127.0 29.0 120.9 82.8 P7 0. 0.2235 0.6613 0.3261 1.000 4.01 0 LA1 3.881 0 6 1.571 6.6 0 15 1.827 109.6 110.8 0 16 1.803 103.0 108.5 105.0 0 17 2.727 136.3 130.9 104.8 93.2 0 28 2.742 91.6 95.0 26.3 91.3 128.8 0 33 1.820 115.0 108.9 110.9 112.6 24.0 137.2 0 41 2.876 124.7 123.2 25.2 115.5 81.1 51.5 85.8 0 48 2.706 125.8 131.9 85.0 25.7 82.8 79.9 106.4 90.6 0 50 2.787 87.1 80.6 113.1 134.6 54.4 133.1 30.4 92.3 136.0 0 68 1.335 50.0 43.5 102.8 146.8 96.8 106.3 72.8 97.3 171.9 42.5 0 70 2.770 79.7 84.0 128.9 28.4 99.0 108.2 109.1 143.7 53.8 117.5 118.5 0 72 2.770 105.8 112.4 68.3 38.0 111.5 53.7 135.5 85.0 30.6 165.9 151.5 0 85 1.805 77.1 70.5 112.0 140.8 65.3 127.9 41.3 94.2 146.5 10.9 31.6 0 95 2.880 122.5 129.1 67.3 38.5 95.2 60.4 119.1 77.8 19.5 149.4 166.2 0 109 1.867 92.5 99.1 67.6 44.9 125.7 47.6 149.7 88.5 43.9 179.2 137.4 0 113 2.471 60.0 66.6 96.3 49.4 141.2 70.5 151.5 120.9 66.7 142.2 110.0 0 134 2.178 38.7 32.0 114.5 131.7 102.1 112.1 78.5 112.1 157.2 48.9 15.2 P8 0. -0.5032 0.7131 0.6140 1.000 1.40 0 1 2.714 0 79 1.248 43.2 0 82 1.958 65.0 23.0 0 88 1.262 118.9 76.7 58.1 0 96 2.099 147.6 104.4 82.8 30.7 0 101 2.810 28.2 69.1 91.9 137.3 166.4 0 104 2.865 81.2 38.8 16.1 43.8 66.7 107.9 0 126 2.960 60.0 20.0 6.7 64.6 88.2 87.5 21.6 0 135 3.297 66.8 24.2 14.1 52.5 81.0 90.8 20.7 19.3 0 139 2.018 110.0 69.3 53.5 10.9 41.1 126.6 41.2 60.1 45.4 1 96. 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1.000 0.22 0 36 1.203 0 60 1.477 113.0 94 18. -0.2415 0.9927 0.4095 1.000 1.08 0 10 1.449 0 80 1.426 127.8 0 107 1.355 38.9 92.9 95 18. 0.2574 0.5008 0.3211 1.000 4.65 0 P7 2.880 0 16 1.848 37.4 0 48 0.960 70.0 43.8 0 72 0.835 74.1 69.9 107.2 0 84 1.880 114.7 79.6 47.4 104.8 0 109 1.596 36.8 47.3 91.2 37.6 118.5 96 18. -0.3825 0.7353 0.5859 1.000 1.80 0 P8 2.099 0 88 1.201 32.4 0 111 1.876 158.1 126.9 0 139 1.446 66.4 34.3 94.2 97 17. 0.2308 0.8759 0.3171 1.000 3.34 0 BR3 3.388 0 50 1.426 123.8 0 85 2.019 100.0 30.5 7 66 1.179 32.3 143.2 129.6 98 17. 0.0429 0.8598 0.5411 1.000 3.23 0 P5 3.033 0 11 1.236 11.9 0 25 1.688 61.7 50.2 0 27 1.609 157.2 146.1 95.9 0 29 1.153 146.5 157.9 151.7 56.0 0 31 0.957 61.0 72.6 122.7 141.1 85.5 0 62 1.782 111.2 99.8 49.7 46.2 102.2 171.0 0 105 2.024 135.1 147.0 156.8 65.0 17.3 76.4 109.8 0 137 1.705 78.0 85.0 122.8 121.3 76.6 42.5 143.5 80.0 99 17. 0.3178 0.4523 0.4150 1.000 5.38 0 84 1.355 0 110 1.491 116.0 101 17. -0.6397 0.6952 0.6706 1.000 1.00 0 P8 2.810 0 1 1.351 71.9 0 116 1.625 101.9 149.1 0 123 0.864 126.8 63.7 101.6 102 17. -0.2497 0.6652 0.4202 1.000 2.10 0 P6 1.874 0 22 0.937 72.9 0 40 1.838 97.0 47.3 0 57 1.627 105.8 56.8 86.4 0 83 1.062 153.8 131.0 107.7 84.9 0 86 1.343 43.9 58.0 103.7 63.2 133.1 0 103 1.513 115.6 140.7 93.6 138.3 55.5 154.0 103 17. -0.1717 0.6091 0.4197 1.000 2.64 0 LA1 3.954 0 BR2 2.518 46.7 0 P6 2.872 67.6 114.3 0 83 1.263 143.6 165.2 77.0 0 102 1.513 99.7 142.9 36.1 43.8 104 17. -0.4609 0.8714 0.6104 1.000 1.08 0 P8 2.865 0 82 1.125 28.9 0 112 2.016 151.5 166.0 0 126 1.098 84.1 55.8 122.9 0 135 1.183 100.7 79.6 88.5 57.6 0 139 1.892 44.6 67.3 107.7 120.3 97.8 105 17. -0.0614 0.9320 0.5202 1.000 2.46 0 27 1.983 0 29 0.986 38.4 0 31 2.026 74.6 41.2 0 98 2.024 47.3 20.4 27.3 106 17. 0.4451 0.8477 0.4828 1.000 4.95 0 45 1.450 0 59 1.409 111.8 0 92 0.840 115.7 27.8 107 17. -0.2468 0.9262 0.4317 1.000 1.33 0 P6 2.853 0 5 1.276 22.3 0 10 0.938 76.5 88.6 0 24 1.953 69.0 48.0 127.1 0 44 1.879 18.4 36.8 58.3 84.8 0 80 2.016 139.3 117.0 117.1 73.3 146.8 0 94 1.355 144.5 136.1 75.9 112.4 130.6 44.9 108 17. -0.1743 0.9217 0.2695 1.000 1.17 0 P4 3.079 0 47 1.411 62.6 0 60 1.977 101.6 42.5 0 63 1.534 67.2 129.3 165.6 109 17. 0.1809 0.5619 0.3292 1.000 4.13 0 P7 1.867 0 16 1.402 65.1 0 28 2.024 89.5 150.5 0 48 1.879 92.5 45.1 127.3 0 72 1.064 140.4 89.1 103.1 50.0 0 95 1.596 112.3 75.8 102.3 30.7 28.6 0 113 1.494 94.0 81.2 117.2 115.1 112.1 132.6 110 16. 0.2953 0.5231 0.4384 1.000 5.13 0 70 1.577 0 99 1.491 117.7 111 16. -0.2830 0.7913 0.5699 1.000 2.03 0 73 1.841 0 96 1.876 115.4 0 114 1.860 71.0 96.3 112 16. -0.3708 0.9571 0.6079 1.000 1.22 0 71 1.290 0 104 2.016 72.6 113 16. 0.1303 0.5775 0.3682 1.000 3.97 0 LA1 3.404 0 BR2 2.431 56.4 0 P7 2.471 81.0 133.3 0 16 1.886 119.4 172.6 46.5 0 70 1.969 104.9 128.8 76.3 44.6 0 109 1.494 121.8 139.7 48.9 47.3 91.5 0 124 2.002 75.1 47.1 108.3 139.7 175.2 92.6 114 16. -0.2003 0.7109 0.5728 1.000 2.67 0 32 1.713 0 87 0.712 31.5 0 111 1.860 144.6 153.9 115 16. -0.0174 0.5938 0.2994 1.000 3.02 0 LA1 3.519 0 BR2 2.617 53.7 0 124 1.123 78.6 35.0 0 128 1.517 123.3 141.9 151.8 116 16. -0.6719 0.6080 0.6606 1.000 1.09 0 101 1.625 0 123 1.987 25.2 117 16. 0.3253 0.7184 0.5210 1.000 4.92 0 P5 2.528 0 14 1.739 45.9 0 37 1.800 76.8 42.9 0 58 1.954 73.9 119.1 126.7 118 16. -0.4218 0.6049 0.3825 1.000 1.38 0 34 1.871 0 56 0.924 34.6 0 57 1.711 95.1 124.1 0 131 1.859 131.2 101.8 133.2 119 16. -0.3500 0.7836 0.2377 1.000 0.69 0 36 1.201 0 39 1.815 99.0 0 91 0.965 82.6 46.9 120 16. 0.0808 0.9388 0.6147 1.000 3.39 0 27 1.766 0 62 1.996 41.2 0 125 1.212 49.7 60.0 121 16. -0.1876 0.5703 0.2305 1.000 2.09 0 4 1.750 0 7 1.090 58.6 0 42 0.919 132.2 77.9 0 46 2.027 37.9 94.7 147.0 0 49 1.845 84.8 136.9 121.3 47.0 0 51 1.365 123.4 142.9 79.8 88.2 43.1 0 128 1.759 54.5 37.0 79.2 76.2 104.3 109.7 0 129 2.005 120.9 172.8 104.8 86.5 47.5 44.1 149.7 122 16. -0.0642 0.7273 0.5401 1.000 3.15 0 32 1.342 0 74 1.513 57.6 0 87 1.883 37.9 83.1 123 16. -0.6921 0.7184 0.6684 1.000 0.68 0 1 1.239 0 101 0.864 77.7 0 116 1.987 123.9 53.2 124 16. 0.0076 0.5624 0.3312 1.000 3.34 0 BR2 1.815 0 113 2.002 79.0 0 115 1.123 124.3 124.9 125 16. 0.0070 0.9168 0.6234 1.000 3.15 0 27 1.349 0 62 1.743 49.4 0 120 1.212 87.0 82.9 6 64 1.384 100.2 125.5 147.7 126 15. -0.5284 0.8789 0.6218 1.000 0.78 0 P8 2.960 0 79 1.838 13.4 0 82 1.041 12.6 21.2 0 90 1.757 129.8 117.0 136.8 0 104 1.098 74.3 84.4 63.4 148.9 0 135 1.102 97.8 94.6 87.1 89.6 65.1 128 15. -0.0774 0.6005 0.2543 1.000 2.58 0 P4 2.807 0 4 1.607 37.9 0 7 1.104 80.8 64.3 0 42 1.827 121.1 91.5 43.2 0 115 1.517 99.6 136.1 107.9 111.8 0 121 1.759 96.1 62.5 36.4 29.6 137.0 129 15. -0.2710 0.5279 0.1781 1.000 1.67 0 49 1.556 0 51 1.397 50.2 0 121 2.005 60.9 42.8 130 15. 0.1003 0.8433 0.4239 1.000 3.18 0 LA1 2.477 0 BR3 1.963 82.5 0 P5 2.759 94.8 175.4 0 2 2.004 63.4 145.9 31.5 0 132 1.743 111.6 77.8 99.8 112.0 131 15. -0.5369 0.5596 0.3797 1.000 0.98 0 118 1.859 132 15. 0.0260 0.9021 0.4488 1.000 2.73 0 BR3 2.335 0 31 1.922 155.7 0 130 1.743 55.3 100.4 0 137 1.938 138.1 35.9 100.8 133 15. 0.0413 0.4982 0.5413 1.000 4.36 0 26 1.479 134 15. 0.1598 0.7687 0.3400 1.000 3.42 0 LA1 2.570 0 P7 2.178 109.4 0 6 1.187 64.8 44.6 0 68 0.956 122.9 21.5 60.6 0 85 1.362 164.1 55.7 100.1 45.2 135 15. -0.4689 0.8900 0.6475 1.000 1.10 0 P8 3.297 0 82 1.477 18.9 0 104 1.183 58.6 48.5 0 126 1.102 62.8 44.7 57.3 137 15. 0.0964 0.9181 0.5074 1.000 3.19 0 P5 3.156 0 11 2.017 33.3 0 29 1.822 105.5 75.1 0 31 1.190 57.1 38.7 52.1 0 78 1.406 62.3 90.0 163.5 118.9 0 98 1.705 70.1 37.6 38.0 32.9 126.2 0 132 1.938 83.3 98.6 93.9 71.3 95.4 102.6 138 15. -0.3949 0.9433 0.4075 1.000 0.52 0 24 1.365 0 80 1.357 120.9 139 15. -0.3924 0.7817 0.6247 1.000 1.73 0 P8 2.018 0 79 1.962 36.5 0 82 1.789 61.6 28.7 0 88 0.814 17.0 49.2 69.0 0 96 1.446 72.5 103.5 111.7 56.2 0 104 1.892 94.2 64.1 35.4 96.2 113.4 Atom Code x y z Height Symmetry transformation BR2 1 0.0267 0.4157 0.6143 4.79 0.0000-X 1.0000-Y 1.0000-Z BR2 2 0.0267 1.0843 0.1143 1.09 0.0000-X 0.5000+Y 0.5000-Z BR3 3 -0.0492 1.0921 0.6265 2.35 0.0000-X 2.0000-Y 1.0000-Z BR3 4 -0.0492 0.4079 0.1265 2.91 0.0000-X -0.5000+Y 0.5000-Z 64 5 0.0813 1.0648 0.3687 2.22 0.0000-X 0.5000+Y 0.5000-Z 64 6 -0.0813 0.9352 0.6313 2.71 0.0000+X 1.5000-Y 0.5000+Z 66 7 0.1894 0.9195 0.3365 3.07 0.0000-X 0.5000+Y 0.5000-Z 75 8 -0.0745 0.4208 0.3969 3.61 0.0000-X -0.5000+Y 0.5000-Z 77 9 -0.0089 0.4357 0.3737 3.79 0.0000-X -0.5000+Y 0.5000-Z 97 10 -0.2308 0.3759 0.1829 2.35 0.0000-X -0.5000+Y 0.5000-Z 120 11 -0.0808 1.0612 0.3853 1.53 0.0000-X 2.0000-Y 1.0000-Z 125 12 -0.0070 1.0832 0.3766 1.78 0.0000-X 2.0000-Y 1.0000-Z 125 13 0.0070 0.5832 0.1234 2.61 0.0000+X 1.5000-Y -0.5000+Z 133 14 -0.0413 0.5018 0.4587 3.70 0.0000-X 1.0000-Y 1.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 100 17. 0.2762 0.0121 0.4590 1.000 Molecule 3 Atom Peak x y z SOF Height Distances and Angles 127 15. 0.4577 0.3232 0.4913 1.000 Molecule 4 Atom Peak x y z SOF Height Distances and Angles 136 15. 0.2831 0.8751 0.2228 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1084 finished at 23:12:46 Total CPU time: 3.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++