+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0794 started at 16:45:30 on 11 Oct 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0794 in P2(1)/c CELL 0.71073 13.6480 17.3481 33.7341 90.000 90.011 90.000 ZERR 15.00 0.0031 0.0030 0.0079 0.000 0.018 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O P CL UNIT 165 345 60 90 45 30 V = 7987.12 At vol = 20.5 F(000) = 3660.0 mu = 0.56 mm-1 Max single Patterson vector = 8.5 cell wt = 7067.16 rho = 1.469 OMIT 4.00 180.00 ESEL 1.700 5.000 0.005 0.700 0 INIT 20 16 0.80 0.20 0.20 PHAN 10 0.90 0.30 361 40 10 TREF 256 662 0.85 3 -0.20 HKLF 4 h k l F*F Sigma Why Rejected -6.00 0.00 -1.00 22.15 4.74 Observed but should be systematically absent 6.00 0.00 1.00 31.56 7.62 Observed but should be systematically absent -10.00 0.00 -1.00 46.18 8.89 Observed but should be systematically absent -10.00 0.00 1.00 40.10 7.83 Observed but should be systematically absent 3.00 0.00 -5.00 13.11 1.78 Observed but should be systematically absent -3.00 0.00 5.00 15.55 1.97 Observed but should be systematically absent -6.00 0.00 5.00 42.29 7.62 Observed but should be systematically absent -6.00 0.00 5.00 31.67 6.38 Observed but should be systematically absent 6.00 0.00 -5.00 36.10 6.83 Observed but should be systematically absent 6.00 0.00 -5.00 36.48 3.83 Observed but should be systematically absent -6.00 0.00 -5.00 39.59 7.54 Observed but should be systematically absent 6.00 0.00 5.00 41.17 6.74 Observed but should be systematically absent -1.00 0.00 -7.00 25.07 5.03 Observed but should be systematically absent 1.00 0.00 7.00 18.98 4.43 Observed but should be systematically absent -1.00 0.00 -7.00 19.24 1.79 Observed but should be systematically absent -3.00 0.00 7.00 10.94 2.04 Observed but should be systematically absent 3.00 0.00 -7.00 8.97 1.66 Observed but should be systematically absent 7.00 0.00 -7.00 30.50 5.45 Observed but should be systematically absent -10.00 0.00 -7.00 33.56 6.59 Observed but should be systematically absent -10.00 0.00 7.00 52.30 11.83 Observed but should be systematically absent 10.00 0.00 -7.00 42.90 4.64 Observed but should be systematically absent 4.00 0.00 -9.00 18.17 1.92 Observed but should be systematically absent -4.00 0.00 9.00 13.58 2.28 Observed but should be systematically absent 5.00 0.00 9.00 24.53 6.00 Observed but should be systematically absent -5.00 0.00 -9.00 27.71 6.49 Observed but should be systematically absent 5.00 0.00 -9.00 23.42 2.24 Observed but should be systematically absent 5.00 0.00 -9.00 32.23 6.46 Observed but should be systematically absent -4.00 0.00 11.00 9.81 2.24 Observed but should be systematically absent 6.00 0.00 -11.00 44.99 7.88 Observed but should be systematically absent -6.00 0.00 -11.00 52.98 6.74 Observed but should be systematically absent 6.00 0.00 -11.00 54.62 11.22 Observed but should be systematically absent 6.00 0.00 11.00 36.02 7.82 Observed but should be systematically absent 6.00 0.00 -11.00 39.25 3.21 Observed but should be systematically absent -6.00 0.00 11.00 39.06 7.47 Observed but should be systematically absent 8.00 0.00 -11.00 23.70 2.54 Observed but should be systematically absent 10.00 0.00 -11.00 9.66 2.20 Observed but should be systematically absent 1.00 0.00 -13.00 93.65 10.40 Observed but should be systematically absent 1.00 0.00 13.00 87.87 9.62 Observed but should be systematically absent -1.00 0.00 -13.00 86.95 11.16 Observed but should be systematically absent -3.00 0.00 13.00 37.39 6.89 Observed but should be systematically absent 3.00 0.00 -13.00 30.54 6.86 Observed but should be systematically absent -3.00 0.00 13.00 38.89 3.13 Observed but should be systematically absent 3.00 0.00 13.00 40.86 9.54 Observed but should be systematically absent 3.00 0.00 13.00 32.52 5.20 Observed but should be systematically absent 4.00 0.00 -13.00 22.82 5.22 Observed but should be systematically absent -4.00 0.00 13.00 15.75 2.85 Observed but should be systematically absent -1.00 0.00 -15.00 99.21 13.34 Observed but should be systematically absent 1.00 0.00 -15.00 73.71 10.68 Observed but should be systematically absent 1.00 0.00 15.00 89.57 13.53 Observed but should be systematically absent -3.00 0.00 -15.00 101.32 5.77 Observed but should be systematically absent ** Etc. ** 71170 Reflections read, of which 1233 rejected Maximum h, k, l and 2-Theta = 17. 22. 43. 55.04 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 5 14 3 2.33 0.50 2.61 18075 Unique reflections, of which 13021 observed R(int) = 0.0797 R(sigma) = 0.0991 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) 45. 121. 331. 508. 631. 764. 548. 693. 976. 1338. 1693. 2240. 2508. N(measured) 45. 122. 339. 514. 642. 786. 573. 731. 1039. 1452. 2064. 3072. 4786. N(theory) 69. 124. 339. 515. 643. 790. 574. 738. 1052. 1458. 2077. 3096. 4878. 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 = 35556 / 90375 Observed E .GT. 1.700 1.800 1.900 2.000 2.100 2.200 2.300 2.400 2.500 2.600 Number 1660 1341 1079 852 664 517 406 310 239 175 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.019 0.976 1.073 0.807 0.5 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0794 in P2(1)/c ESEL Emin 1.700 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 0.300 ns 361 mtpr 40 mnqr 10 TREF np 256. nE 662 kapscal 0.850 ntan 3 wn -0.200 FMAP code 8 PLAN npeaks -144 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 361 Reflections and 4168. unique TPR for phase annealing 662 Phases refined using 14389. unique TPR 701 Reflections and 15254. unique TPR for R(alpha) 0.1 seconds CPU time 8911 Unique negative quartets found, 3802 used for phase refinement 0.4 seconds CPU time Highest memory used to derive phase relations = 9696 / 73035 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 8 0 0 3.575 0.28 -2 2 4 3.622 2 2 4 3.601 6 0 0 2.825 0.57 -2 2 6 3.284 -4 2 4 2.958 0.45 4 2 4 2.958 0.46 0 4 2 3.054 4 6 10 2.980 0.47 -4 6 10 2.944 0.47 4 2 2 2.804 0.46 -4 2 2 2.837 0.46 10 0 16 3.170 0.32 -10 0 16 3.144 0.38 2 0 8 2.547 0.82 -2 0 8 2.547 0.83 -2 6 4 2.318 0.46 0 4 12 2.282 0.46 0 0 20 2.121 0.46 6 4 0 2.412 0.46 2 6 4 2.327 0.46 4 8 0 2.461 0.60 0 4 8 2.010 0.47 -10 2 6 2.536 0.47 10 2 6 2.526 0.47 0 8 24 2.377 0.66 -2 2 10 1.917 0.48 12 4 0 3.196 0.46 2 2 10 1.924 0.48 0 8 6 2.245 0.77 -10 0 12 2.254 0.72 8 8 0 2.244 0.49 0 12 22 2.837 0.46 10 0 12 2.267 0.68 -2 2 28 2.804 0.49 -6 0 6 1.946 0.15 0 8 18 2.321 0.56 6 0 6 1.959 0.15 4 6 26 2.353 0.49 -4 6 26 2.365 0.49 -6 4 8 1.976 0.53 -4 2 14 2.095 0.47 10 2 10 2.508 0.46 6 4 8 1.982 0.53 -10 2 10 2.507 0.46 -2 2 18 2.430 0.46 2 2 28 2.674 0.49 2 2 14 2.022 0.48 10 2 18 2.723 0.50 6 8 0 2.080 0.47 8 0 24 2.455 0.35 -2 2 14 2.005 0.48 -10 2 18 2.704 0.50 -2 2 30 2.679 0.48 4 2 14 2.063 0.47 -6 4 20 2.027 0.47 -6 4 16 2.192 0.50 6 4 20 2.041 0.47 0 8 14 1.907 0.49 -8 0 16 2.198 0.39 2 2 18 2.373 0.47 2 2 30 2.625 0.48 -8 6 8 2.329 0.47 6 4 16 2.243 0.50 8 0 16 2.087 0.42 -8 6 14 1.968 0.50 -8 0 24 2.459 0.47 -10 6 10 2.249 0.47 0 12 12 2.154 0.47 8 6 8 2.343 0.47 -8 2 20 2.086 0.51 8 2 20 2.073 0.51 -4 4 10 2.113 0.70 -8 2 22 2.172 0.47 0 16 12 2.150 0.64 10 6 10 2.248 0.47 8 6 14 1.928 0.50 8 2 22 2.088 0.47 -10 4 4 2.057 0.52 10 4 4 2.022 0.52 -6 8 20 1.933 0.53 -8 0 10 1.982 0.28 4 6 20 2.211 0.47 8 0 10 2.032 0.29 6 6 10 1.975 0.49 4 4 10 2.117 0.70 -4 6 20 2.186 0.48 -6 6 10 1.984 0.49 -2 14 16 2.006 0.49 -8 10 2 1.933 0.47 2 14 16 1.916 0.49 2 10 26 2.388 0.49 0 16 6 2.178 0.47 -12 6 6 2.448 0.47 -4 2 28 2.015 0.49 8 10 2 1.910 0.47 2 0 0 1.756 0.79 0 0 16 1.821 0.87 0 0 12 1.763 0.64 2 4 0 1.898 0 4 4 1.786 0 8 2 1.725 0.52 2 6 2 1.765 0.47 -2 6 2 1.766 0.47 2 6 8 1.726 0.49 -2 6 8 1.741 0.49 2 0 16 1.712 0.69 6 8 20 1.885 0.53 4 10 4 1.758 0.49 -8 8 6 1.887 0.48 8 8 6 1.886 0.48 -4 10 4 1.751 0.49 12 6 6 2.407 0.47 -2 10 26 2.270 0.49 -6 8 18 1.930 0.57 8 0 14 1.762 0.47 12 0 4 1.879 0.51 6 8 18 1.876 0.57 10 10 4 1.835 0.49 0 4 22 1.744 0.47 4 2 28 1.921 0.50 10 8 16 2.195 0.49 -10 10 4 1.769 0.49 -10 6 16 1.833 0.49 -12 0 4 1.867 0.49 10 6 16 1.797 0.49 4 6 24 1.874 0.49 -8 2 26 1.979 0.47 -4 6 24 1.925 0.49 -12 2 2 1.792 0.48 10 8 10 1.713 0.54 -10 8 16 2.058 0.49 8 2 26 1.916 0.47 -8 10 10 1.721 0.48 8 10 10 1.708 0.48 0 12 24 1.749 0.48 6 12 16 1.824 0.57 -6 12 16 1.792 0.57 0 16 8 2.007 0.48 Expected value of Sigma-1 = 0.364 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -2 2 4 3.622 random phase 2 2 4 3.601 random phase -3 8 5 3.390 random phase 3 8 5 3.390 random phase 0 4 3 3.062 random phase 0 4 5 2.910 random phase 1 4 3 3.285 random phase -1 4 3 3.287 random phase 0 4 2 3.054 random phase 2 2 5 2.661 random phase -2 2 5 2.696 random phase 2 0 8 2.547 0 sigma-1 = 0.823 -2 0 8 2.547 0 sigma-1 = 0.833 -3 2 3 2.566 random phase -1 6 11 2.383 random phase 2 6 4 2.327 random phase 1 2 4 2.048 random phase -1 2 4 2.042 random phase 3 2 3 2.559 random phase -2 6 13 2.405 random phase -6 0 6 1.946 180 sigma-1 = 0.152 6 0 6 1.959 180 sigma-1 = 0.149 -3 2 11 2.283 random phase 3 2 11 2.245 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 703 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 18455 / 193080 0.1 seconds CPU time STRUCTURE SOLUTION for 04src0794 in P2(1)/c Phase annealing cycle: 1 Beta = 0.13443 Ralpha 0.376 0.397 0.407 0.414 0.375 0.453 0.289 0.355 0.456 0.503 0.785 0.525 0.403 0.517 0.395 0.424 0.785 0.712 0.484 1.012 Nqual 0.030-0.192 0.252 0.137 0.163 0.213 0.043 0.396-0.019 0.272-0.095 0.255 0.160-0.132-0.027 0.021 0.002 0.407 0.211-0.381 Mabs 0.700 0.674 0.673 0.659 0.693 0.647 0.756 0.700 0.640 0.628 0.542 0.625 0.679 0.619 0.682 0.659 0.542 0.562 0.637 0.499 Phase annealing cycle: 2 Beta = 0.14936 Ralpha 0.230 0.287 0.268 0.323 0.273 0.349 0.238 0.290 0.271 0.445 0.747 0.411 0.292 0.364 0.302 0.298 0.624 0.552 0.457 0.853 Nqual -0.146-0.256 0.088-0.020-0.248 0.375-0.207 0.236-0.060 0.095-0.046 0.265 0.011-0.165 0.207 0.147-0.247 0.349-0.110-0.447 Mabs 0.827 0.743 0.766 0.713 0.773 0.707 0.805 0.741 0.755 0.655 0.550 0.673 0.758 0.695 0.751 0.733 0.581 0.611 0.657 0.529 Phase annealing cycle: 3 Beta = 0.16596 Ralpha 0.188 0.251 0.217 0.314 0.207 0.310 0.222 0.278 0.269 0.370 0.729 0.408 0.260 0.282 0.243 0.247 0.578 0.512 0.387 0.756 Nqual -0.433-0.362-0.107-0.039-0.426 0.383-0.180 0.020 0.008-0.043-0.060 0.318 0.175-0.120 0.118 0.270-0.168 0.109-0.011-0.298 Mabs 0.874 0.768 0.826 0.718 0.855 0.733 0.817 0.754 0.759 0.693 0.555 0.672 0.783 0.747 0.806 0.776 0.595 0.626 0.693 0.550 Phase annealing cycle: 4 Beta = 0.18440 Ralpha 0.109 0.244 0.202 0.332 0.160 0.297 0.218 0.287 0.255 0.355 0.732 0.392 0.246 0.265 0.240 0.233 0.587 0.445 0.331 0.554 Nqual -0.675-0.342-0.153-0.112-0.187 0.431-0.173-0.256 0.042-0.092-0.039 0.227 0.138-0.181 0.103 0.301-0.253-0.019 0.153-0.257 Mabs 1.013 0.770 0.858 0.711 0.924 0.745 0.829 0.750 0.769 0.704 0.553 0.683 0.801 0.758 0.812 0.796 0.593 0.652 0.731 0.607 Phase annealing cycle: 5 Beta = 0.20488 Ralpha 0.087 0.244 0.186 0.313 0.120 0.283 0.216 0.296 0.258 0.344 0.697 0.379 0.240 0.248 0.243 0.239 0.547 0.423 0.306 0.411 Nqual -0.824-0.390-0.081-0.200 0.472 0.428-0.164-0.251 0.027-0.125-0.070 0.236 0.072-0.153 0.117 0.271-0.225 0.003 0.130-0.176 Mabs 1.125 0.769 0.874 0.717 1.022 0.760 0.832 0.744 0.768 0.714 0.561 0.688 0.799 0.777 0.810 0.792 0.607 0.662 0.753 0.670 Phase annealing cycle: 6 Beta = 0.22765 Ralpha 0.080 0.239 0.177 0.293 0.114 0.254 0.217 0.279 0.254 0.357 0.683 0.387 0.230 0.233 0.238 0.238 0.530 0.409 0.267 0.303 Nqual -0.841-0.324-0.206-0.127 0.640 0.329-0.077-0.248 0.026-0.016-0.075 0.272 0.081-0.118 0.102 0.272-0.181-0.083-0.018 0.067 Mabs 1.147 0.772 0.888 0.730 1.068 0.785 0.837 0.754 0.771 0.708 0.565 0.687 0.806 0.794 0.814 0.789 0.613 0.668 0.794 0.738 Phase annealing cycle: 7 Beta = 0.25294 Ralpha 0.080 0.248 0.169 0.293 0.114 0.242 0.210 0.285 0.254 0.340 0.687 0.382 0.228 0.239 0.238 0.230 0.529 0.407 0.258 0.268 Nqual -0.843-0.333-0.157-0.098 0.794 0.409-0.184-0.247 0.050-0.096-0.152 0.263 0.089-0.129 0.093 0.298-0.191-0.073-0.064 0.187 Mabs 1.145 0.769 0.899 0.730 1.106 0.791 0.840 0.750 0.772 0.718 0.565 0.687 0.808 0.786 0.817 0.796 0.613 0.668 0.812 0.784 Phase annealing cycle: 8 Beta = 0.28105 Ralpha 0.080 0.231 0.169 0.282 0.114 0.247 0.189 0.280 0.251 0.342 0.684 0.375 0.227 0.237 0.239 0.234 0.524 0.408 0.229 0.168 Nqual -0.842-0.340-0.146-0.024 0.837 0.356-0.037-0.261 0.059-0.068-0.007 0.283 0.039-0.187 0.085 0.425-0.184-0.049-0.269 0.157 Mabs 1.149 0.787 0.903 0.738 1.120 0.789 0.854 0.753 0.777 0.717 0.566 0.691 0.809 0.786 0.818 0.800 0.615 0.667 0.833 0.890 Phase annealing cycle: 9 Beta = 0.31228 Ralpha 0.080 0.231 0.165 0.280 0.116 0.245 0.187 0.280 0.247 0.334 0.651 0.369 0.226 0.240 0.240 0.227 0.519 0.411 0.223 0.114 Nqual -0.851-0.396-0.095 0.025 0.843 0.282-0.008-0.261 0.077-0.035 0.031 0.251 0.020-0.142 0.075 0.487-0.154-0.039-0.366 0.442 Mabs 1.147 0.793 0.908 0.742 1.135 0.788 0.862 0.753 0.783 0.721 0.574 0.696 0.810 0.785 0.813 0.804 0.618 0.667 0.844 1.008 Phase annealing cycle: 10 Beta = 0.34697 Ralpha 0.080 0.228 0.163 0.279 0.115 0.249 0.186 0.280 0.245 0.336 0.656 0.387 0.228 0.236 0.237 0.227 0.518 0.407 0.226 0.114 Nqual -0.851-0.360-0.050-0.020 0.865 0.308-0.021-0.261 0.138-0.179-0.094 0.254 0.030-0.157 0.044 0.469-0.183-0.040-0.394 0.451 Mabs 1.147 0.796 0.911 0.740 1.137 0.786 0.863 0.753 0.787 0.719 0.573 0.687 0.809 0.788 0.816 0.803 0.619 0.667 0.842 1.055 Phase refinement cycle: 1 Ralpha 0.290 1.312 0.780 1.738 0.335 1.344 1.026 1.556 1.382 1.827 3.711 2.040 1.262 1.344 1.046 1.261 2.630 2.135 0.971 0.491 Nqual -0.867-0.353-0.145 0.098 0.894 0.364 0.053-0.183 0.311-0.108-0.206 0.190 0.032-0.159 0.030 0.474-0.132 0.052-0.331 0.672 Mabs 0.694 0.459 0.542 0.416 0.700 0.454 0.496 0.430 0.449 0.408 0.318 0.392 0.462 0.453 0.494 0.462 0.357 0.385 0.506 0.621 Phase refinement cycle: 2 Ralpha 0.085 0.305 0.182 0.418 0.155 0.323 0.252 0.389 0.309 0.455 1.034 0.538 0.308 0.326 0.241 0.320 0.556 0.474 0.240 0.155 Nqual -0.924-0.500 0.088 0.007 0.939 0.512 0.077-0.247 0.446-0.168-0.399 0.192-0.088 0.026-0.059 0.516 0.059 0.007-0.493 0.760 Mabs 1.135 0.735 0.917 0.661 1.179 0.726 0.780 0.679 0.726 0.645 0.494 0.611 0.734 0.720 0.824 0.738 0.609 0.637 0.822 0.992 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1720229. 0.086 -0.925 0.231 1.128 0.086 -+--- +--+- +---- ----+ ++++- -++-- +++++ ---+- ++++- +-+++ ----- -+-+- -+-+- 212537. 0.295 -0.500 0.122 0.747 0.295 +--+- ----- ++--+ ++-+- +---+ -+-++ --+-+ -+-++ --++- +---- +++-- ++-+- -+--- 1062685. 0.187 0.187 -0.129 0.932 0.336 -+--- +---+ +++-- +-+-- ++-+- +-+++ -+++- +-++- +--++ -++-+ +-+++ ----+ +-+-+ 1119121. 0.338 0.326 -0.134 0.715 0.614 ----- +-++- -++++ -++-+ +--++ -+-++ -+--- +++-+ -+-+- ---++ -++-- -++++ ----+ 1401301. 0.154 0.949 0.407 1.223 1.473 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 715049. 0.312 0.570 0.067 0.741 0.904 +--++ ---++ ++-++ +++-+ +-++- ++-++ +---+ --+-- ++--+ ++--- -++-- ++--+ --+-- 1478093. 0.251 0.073 -0.262 0.785 0.326 ---++ +---+ +-+++ -++-- +---- ----- -++-- +--+- --+++ +---- ---++ -++-+ ++--+ 1099009. 0.369 -0.226 -0.063 0.693 0.369 -+-++ -++++ +---+ --++- +++-+ +-+-+ ++++- +---+ +---- +-++- +---+ -+-++ ---+- 1300741. 0.301 0.397 -0.090 0.736 0.658 +--++ ----- ----+ +++++ +-+++ +-+-- --+-+ +-+++ ++-+- -++-- -+--+ +-++- --+-- 212249. 0.435 -0.148 -0.214 0.655 0.438 +---- +++++ ++++- --++- --+-- ---++ ---+- --+-- --+-- -++++ ----+ --++- +++-- 1061245. 0.810 -0.192 0.264 0.535 0.810 +---+ ----- ++-++ ++-+- ++-+- -++++ ++++- -+--- +++++ -+--- ----+ +--++ --+-+ 1111921. 0.522 0.177 0.406 0.618 0.663 +--+- ---++ ++--+ +---+ -++-+ -+--- ++++- ----+ ++-++ +-+-+ +-+-- ----+ -+-++ 1365301. 0.286 -0.082 0.107 0.750 0.300 +--+- --+-- +++++ ++-++ +-+-- -++++ --+-- -+-++ +-+++ +--+- +-+-- -+-+- +-++- 535049. 0.308 0.142 -0.450 0.736 0.425 +---- ++++- -+++- -++-- +---- -+++- ---+- -++++ -++-- +-+-+ +++-+ -+-++ ++-+- 578093. 0.236 -0.026 0.223 0.839 0.267 -+--- +---+ +---- --++- ++-+- -++-- -+--+ -+--+ ++-+- +--++ -+--- +++-- -+++- 793313. 0.273 0.625 -0.114 0.780 0.953 --+-+ -+--- --+-- +++-- -+--+ +++-+ -+-++ +-++- +++-- ----+ ++--- +++-+ -+-++ 1869413. 0.406 0.376 -0.206 0.676 0.737 --++- +-++- -+--+ -++-+ +--+- -+++- -++-- -+++- ----- --+-- -+--+ -+++- ++-++ 958457. 0.412 0.014 0.467 0.672 0.457 --+-- -+++- -+--+ +-+-+ -+-+- -++-- ++-+- ---+- +-++- -++++ ----+ -+-+- -+-+- 597981. 0.235 -0.465 -0.428 0.832 0.235 ++-+- -+--+ -+++- ----+ +++-+ -+--- --+-+ +-++- -+--+ +-+-- +-+-- +-+++ -++-+ 892753. 0.152 0.805 0.191 1.004 1.161 +--++ ---++ +++++ +++++ +-+++ -++++ +-++- ---++ +++++ +-++- +++++ +++-+ ++-++ 269461. 0.222 0.193 0.254 0.871 0.376 +++++ +++-- ++--+ +--++ --+++ ++++- +-++- +++-- +++++ --+-- -+--+ +---+ ----+ 1347305. 0.230 0.295 0.361 0.852 0.475 -+-++ -+++- +-+-+ +---- ++--+ --+++ ++--+ -+-+- -+--+ +---- ---+- +-+-- +---- 445069. 0.537 -0.310 -0.019 0.614 0.537 ---+- +-++- -++-+ -++++ +--++ +++++ +++-+ --+-+ -+-+- -+--- +-++- -++++ +++++ 128193. 0.217 -0.489 -0.215 0.824 0.217 +---- +++-- +++-- -+-++ +---- --+-- --++- ----- -+--- +++++ +-+-- +++-+ +--++ 640965. 0.233 0.142 0.041 0.851 0.351 --+-- -+++- +--+- -+-+- -+-+- +++-+ -++++ +-+-+ ++++- ----+ ++++- +-+-- +---- 1107673. 0.298 -0.559 -0.098 0.749 0.298 +++++ ++-++ ----+ +--+- ---+- -+--+ --+-- ++--- -+-++ -+++- +--++ ++-+- +-+-- 1344061. 0.336 -0.634 0.063 0.712 0.336 ++++- ++-++ ----+ +--+- ----+ ---++ --+-+ -+--- +++-- +---- +++-+ --++- -+++- 428849. 0.276 0.003 -0.251 0.797 0.317 ++-+- -+--+ +++++ ----+ +++-- -+--- --+-+ +-++- -+--+ --+-- +---+ +--++ -++-+ 47093. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 235465. 0.414 0.331 -0.059 0.676 0.696 +++-+ --+-- ---+- -+++- +++++ +++++ +---+ ----- --+-+ ++++- ++++- ---++ ++--+ 1177325. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 1692321. 0.197 0.203 0.224 0.905 0.360 +++++ +++-- ++--+ +--+- --+++ ++++- +-++- +++-- +++++ ----- ----+ +---+ ----+ 663357. 0.556 -0.425 0.037 0.606 0.556 -+--+ +-++- +--+- ----+ +++-- ++--- +++-- -+-+- --++- -+-++ +++-+ --+++ -+-+- 2085737. 0.157 0.974 0.318 1.161 1.535 +--++ ----- +++++ ++-++ +-+++ -++++ +-++- -+--- +++++ +-++- +++++ +++++ +++++ 2076861. 0.151 0.952 0.482 1.264 1.477 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ----+ 1219633. 0.245 0.687 0.010 0.838 1.031 +--++ ---++ ----+ ++-++ +-+++ +-+-- +---+ +++-- ++-+- -++-- -+--+ +++-- --++- 1563733. 0.236 -0.457 0.282 0.814 0.236 +--++ ----- +++-+ ++-++ +-+++ -++++ ----- -+--- +++++ --+-- ++-++ ---++ -++-+ 1245169. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 702349. 0.115 -0.860 0.234 0.992 0.115 --+-+ -+--+ -+--- -+--- -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 2031541. 0.152 0.950 0.347 1.103 1.474 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++-+ --+++ 1589877. 0.277 0.521 0.146 0.763 0.796 ++++- ++-++ ----+ +--++ --+-- ++++- ---+- +++++ +-+++ +--+- --++- +-+-+ +++-+ 1810393. 0.343 0.146 -0.073 0.710 0.463 --++- +-++- ----+ ++--+ ++-++ --++- -+--- +---+ +-+-+ ++--- ++-++ +++++ +--+- 335453. 0.162 0.975 0.366 1.087 1.543 ++++- ++--- --+++ +-+++ -++-- --+-+ +-+++ -+--- +--+- -+--- +---- +++-+ --+++ 1414593. 0.306 0.749 0.226 0.744 1.205 -+-++ -++-+ +-+-+ +++-+ ----+ --+++ +++-- -+--+ ----+ +--++ +--+- -+-+- --++- 1769097. 0.272 -0.581 -0.096 0.762 0.272 ++++- ++-++ ----+ +--+- ----+ ---++ --+-+ -++-- +++-- +---- +++-+ --++- -+++- 936165. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 1677265. 0.156 0.978 0.368 1.187 1.543 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 948473. 0.160 0.967 0.208 1.114 1.522 +--++ ---++ +++++ +++++ +-+++ -++++ +-++- -+-++ +++++ +-++- +++++ +++++ +++++ 301533. 0.434 0.005 -0.058 0.658 0.476 --+-+ -+-+- -++-- ++++- -++-- +---+ ++--+ -++-+ -++++ --+++ +++-- +++-+ --+++ 1962537. 0.536 -0.388 -0.036 0.613 0.536 --++- +-+-+ -++-+ -++++ +--++ ++-++ +++-+ --++- -+-+- ++--- +--+- +--++ +++++ 1377709. 0.195 0.861 0.416 0.925 1.321 +--++ --+++ --+++ ++-+- +--++ ++-+- +--+- -+--- -++-+ ++++- -++++ ---++ -++-+ 382113. 0.298 0.866 0.147 0.763 1.434 --++- +-++- -++-+ +-+-+ +--+- -++-- +++-+ -+-+- -++-- -++-+ +++-+ -+-+- ++-+- 247161. 0.414 0.202 0.305 0.670 0.576 -+-++ -+++- +--++ ++-++ ----+ ++-++ ++--+ ---+- -+--+ -++-- --++- +-+-- -+++- 823637. 0.319 -0.518 -0.105 0.719 0.319 -++++ +-++- -++-- +-+-- ----- ----- -+--+ +---+ +++-+ ++--- ---+- +--++ ++-++ 4873. 0.334 0.683 0.244 0.726 1.114 -+-++ -++-+ +-+-+ +-+-+ ++--+ +-+++ +++-- -+--+ ----+ +--+- +--+- -+-+- --++- 1716557. 0.152 0.960 0.416 1.277 1.497 +--++ ----- +++++ ++-+- +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 1235805. 0.364 0.603 0.278 0.699 1.009 +--++ ----- +++++ +--++ -+++- ---++ +--++ ++--- ++++- --+++ ++--+ +--++ -+--+ 121825. 0.158 0.973 0.396 1.291 1.535 +--++ ----- +++++ ++-+- +-+++ -++++ +--+- -+--- -++-+ +-++- +++++ ---++ +++-+ 1883197. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 1203453. 0.292 -0.426 -0.026 0.747 0.292 ----- ++++- -+++- -++-+ +-++- +---- --+++ -+-+- --+-- -++-+ +++++ -+-+- ++-+- 2040041. 0.255 -0.410 -0.183 0.779 0.255 ---++ +---+ +-+++ -++-- +---- ----+ -++-- +--+- --+++ +---- ---++ -++-+ ++--+ 194177. 0.246 -0.027 0.249 0.830 0.276 +--+- ----- ++-++ ++-++ +-+-- -++++ +--+- -+-++ +++++ --+-- ++-+- ---+- -+++- 626189. 0.154 0.959 0.423 1.279 1.497 +--++ ----- +++++ ++-+- +--++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 2021033. 0.176 0.270 -0.080 0.926 0.398 -+--- +---+ +--++ --+-- ++-+- +-+++ +++-- +-++- +--++ -++-+ +-+++ ----+ +-+-+ 1309137. 0.346 0.383 -0.127 0.721 0.685 --++- +--+- +---- +++-+ -++++ --++- +++++ +-++- ----+ -+--- -++-+ +--++ --+-+ 2018261. 0.387 0.312 0.145 0.686 0.650 ++++- ++-++ ----+ +---- -++-+ -+--- +-+++ +--++ ++--+ +++-- +-+-+ ---++ -+-++ 843341. 0.396 0.019 0.169 0.674 0.444 -+--+ +-+++ +--++ +--+- +++-+ +-+++ -+++- ++++- -+--+ -+--+ ++--- +-+-- -+--- 112005. 0.332 -0.058 0.099 0.726 0.352 -+-+- -+-+- +---- +---+ ++++- --+++ -++-+ -+--+ +---+ +--+- -+--+ +++-+ --+++ 1472813. 0.154 0.949 0.407 1.223 1.473 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 1951869. 0.383 0.522 0.158 0.706 0.905 +--++ ----- +++++ ++--+ +-++- --+++ --+-- ---++ ++++- ---+- ++-+- ---++ +--++ 1924281. 0.362 0.389 0.050 0.705 0.709 +++++ +++++ --+++ +---+ --+++ --+-+ ----+ ---++ -+--- -++-- ++-++ +++++ -++-- 1242513. 0.204 0.170 0.234 0.888 0.341 +++++ +++-- ++-++ +--+- --+++ ++++- +-++- +++-- +++++ ----- -+--+ ----+ ----+ 1606725. 0.156 0.978 0.368 1.187 1.545 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 1072481. 0.156 0.978 0.368 1.187 1.543 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 1007529. 0.244 0.453 0.253 0.827 0.670 +++++ +++++ ----+ +-+++ ---++ --+-+ +-+++ -+--- ----- ++-+- +-++- -+-+- ++-+- 71533. 0.213 0.624 0.291 0.895 0.892 -+-++ -+++- +-+-+ +---- +++-+ +-+++ ++--- -+-+- -+--+ +--+- +--+- +-+-- ----- 1969681. 0.279 0.002 0.029 0.777 0.320 +--+- ----- +++++ ++-++ +-+-- -++++ --+-- -+-++ +-+++ +--+- +-+-- -+-++ +-++- 1613025. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 1072609. 0.279 -0.200 0.175 0.787 0.279 +++++ ++-++ ---++ +--++ --++- --+-+ +-+-+ -+--- ++-+- ++++- +++-+ -+-+- +---- 170353. 0.313 -0.263 0.160 0.732 0.313 +++++ +++++ --+++ +--++ --+++ --+-+ --+-+ -+--- ++-+- -++-- ++-++ -+-+- -+-+- 1472289. 0.345 0.538 -0.007 0.725 0.890 +-+-- +++++ ++-+- +++-+ -++-+ ++--+ --+++ --+++ -+--+ ---+- -+--+ ----+ +--++ 1247165. 0.407 -0.343 -0.109 0.665 0.407 ++--- ++--- ---++ -++++ +-+-+ +-+-- ---++ -++-+ ++--- -++-+ -+--+ +++-- ----- 833061. 0.210 0.626 0.274 0.898 0.891 -+-++ -+++- +-+-+ +---- +++-+ +-+++ ++--- -+-+- -+--+ +--+- +--+- +-+-- ----- 1063881. 0.341 0.315 0.328 0.714 0.606 +--++ ----- +-+-+ +---+ ++++- +--++ +---+ ++--- ++++- -++-- -++++ +---+ -+-++ 1488817. 0.651 -0.305 0.259 0.574 0.651 +---+ ++--- -+-++ ++-+- +---+ +-+-- ---+- -+--- ++-++ ----+ ---++ -++-+ --++- 1747665. 0.319 -0.232 0.148 0.730 0.319 +++++ +++++ --+++ +--++ --+++ --+-+ --+-+ -+--- ++-+- -++-- ++-++ -+-+- -+-+- 1072069. 0.227 0.481 0.161 0.855 0.691 +++++ +++++ ----- +-+++ ---++ --+-+ +-+++ -+--- ----- ++-+- +-++- ---+- ++--- 1952157. 0.154 0.949 0.407 1.223 1.473 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 489337. 0.295 -0.302 0.157 0.759 0.295 +++++ ++-++ --+++ +--++ --+++ --+-+ --+-+ -+--- ++-+- -++-- ++-++ -+-+- -+-+- 1580973. 0.156 0.978 0.368 1.187 1.545 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 855337. 0.204 0.255 0.099 0.887 0.412 ++++- ++--- ++--+ +--+- --+-- ++++- ---+- +++++ +-+++ +--+- --++- -+--- ++++- 1209341. 0.153 0.960 0.423 1.272 1.497 +--++ ----- +++++ ++-+- +--++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 1613409. 0.208 0.060 0.069 0.879 0.276 ++++- ++--- ++--+ +--+- --+-- ++++- ---+- +++++ --+-+ +--+- --++- -+--- ++++- 1155641. 0.155 0.980 0.368 1.195 1.547 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 891493. 0.084 -0.930 0.226 1.127 0.084* --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 1315805. 0.151 0.946 0.414 1.243 1.464 +--++ ----- +++++ ++-++ +--++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 168765. 0.258 -0.373 -0.029 0.784 0.258 --+-- -++-+ -+++- -+--- -+++- --++- ++-+- ---+- ++-++ ++-++ -+--- ---++ -++-+ 892885. 0.395 -0.011 -0.092 0.685 0.431 +++-- --+++ --+-- ---++ ----+ ++-+- --++- -+-++ -++-+ ---++ ---++ ++--- +-+-- 822385. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 33753. 0.319 -0.554 0.041 0.722 0.319 +-++- +++++ ++++- -+++- -++-- --+-+ +-++- -++++ -+--- -++-- +---+ ---++ --+-+ 1543645. 0.277 -0.030 -0.165 0.768 0.306 +-+-+ ----- ++--+ -+-++ -+-+- -+--+ --+-- -++++ +---+ -++++ +--+- --++- +--+- 993657. 0.311 0.096 -0.144 0.744 0.399 +++++ --+-- --++- --++- +--++ ++++- --++- -++-- --+-+ ----- ----- +-+++ --+++ 1120325. 0.196 -0.456 0.517 0.873 0.196 -+--- +--+- -+--+ +---- ++++- -++-- +++++ ---+- +-++- +-+++ ----+ +--+- -+--- 1140053. 0.200 -0.352 0.529 0.852 0.200 --+-+ -++-+ +---+ ++--- -++-+ --++- ++++- ----+ -+--+ -+--+ -+++- +-++- +-+-- 1393165. 0.362 0.284 0.058 0.709 0.597 --++- +-++- -+--+ +-+++ -+-+- --+-- -++-- +--+- --+-+ ++-+- --+-+ ++-++ -++-- 425581. 0.210 0.366 0.322 0.871 0.530 -+-++ -+++- +-+-+ +---- +++-+ +--++ ++--- -+-+- -+--+ +---- +--+- --+-- +---- 674369. 0.156 0.978 0.368 1.187 1.543 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 2014773. 0.155 0.976 0.335 1.175 1.537 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 1659701. 0.156 0.978 0.368 1.187 1.543 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 1710617. 0.357 -0.431 0.016 0.706 0.357 --++- +-++- --+-+ +++++ -+-++ ----- -++-- ++-+- --+-+ -+-+- --+-+ ++-++ -++-- 843825. 0.244 0.445 0.253 0.827 0.660 +++++ +++++ ----+ +-+++ ---++ --+-+ +-+++ -+--- ----- ++-+- +-++- -+-+- ++-+- 124105. 0.152 0.960 0.416 1.277 1.497 +--++ ----- +++++ ++-+- +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 985053. 0.260 -0.510 -0.083 0.783 0.260 -+--+ +-++- +-++- ----+ ++--+ -++-- ++-++ ----+ --++- --+-+ --+++ ---++ +---+ 1763957. 0.156 0.978 0.368 1.187 1.545 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 879165. 0.154 0.949 0.407 1.223 1.473 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 1430741. 0.454 -0.118 -0.241 0.642 0.461 -+-++ -++-+ +-+++ --+++ ----- ----+ -++-- --++- --+++ +---- ----+ -++++ +-+-+ 1832397. 0.156 0.978 0.368 1.187 1.545 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 838973. 0.230 0.275 0.129 0.874 0.455 +++++ +++++ +++-+ +-+-+ --+++ ++++- +-++- +++++ +++++ +-++- -+--+ +-+++ ---++ 117445. 0.341 0.624 0.098 0.724 1.021 --++- +-++- -++-+ +++-+ -+-+- -++-- +++-+ -+-+- -++-- -++-- +++-+ -+-+- ++--- 561. 0.224 -0.098 -0.029 0.839 0.234 ++++- ++--- ---++ --+++ --+-- ++++- ---+- +++++ +-+-+ +--+- --++- -+--- ++++- 823989. 0.155 0.980 0.368 1.195 1.547 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 716089. 0.154 0.949 0.407 1.223 1.473 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 616441. 0.157 0.963 0.208 1.108 1.510 +--++ ---++ +++++ +++++ +-+++ -++++ +-++- -+-++ +++++ +-++- +++++ +++++ +++++ 1007605. 0.150 0.951 0.482 1.271 1.475 ++++- ++-++ --+++ +--++ ----- --+-+ +--++ -+-++ +--+- -+--- +---- ---++ ---++ 1570385. 0.155 0.947 0.407 1.219 1.471 +--++ ----- +++++ ++-++ +-+++ -++++ +--+- -+--- +++++ +-++- +++++ ---++ +++-+ 754601. 0.272 -0.504 -0.157 0.765 0.272 +++++ ++-++ ----- +--+- -+-+- -+--+ --+-- ++--- -+-++ -+++- +--++ ++-+- +-+-- 883645. 0.211 0.080 0.172 0.871 0.289 +--+- --+++ ----+ ++-+- +-+-- +-+-- +-+++ +++++ +--+- ++++- -+++- --+-+ +++-+ 587225. 0.156 0.978 0.368 1.187 1.543 ++++- ++--- --+++ +-+++ --+-- --+-+ +-+++ -+--- +--+- -+--- +---- +++++ ---++ 871289. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 210909. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 630273. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 140813. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 2004193. 0.086 -0.925 0.231 1.128 0.086 -+--- +--+- +---- ----+ ++++- -++-- +++++ ---+- ++++- +-+++ ----- -+-+- -+-+- 1213477. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- 1227817. 0.084 -0.930 0.226 1.127 0.084 --+-+ -+--+ -+--- -+--+ -++-+ --++- ++++- ----+ +--++ -+--+ -++++ -+-+- +-++- CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 0 0.060 - 0.080 0 0.080 - 0.100 11 0.100 - 0.120 1 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 1 0.200 - 0.220 4 0.220 - 0.240 3 0.240 - 0.260 8 0.260 - 0.280 8 0.280 - 0.300 11 0.300 - 0.320 9 0.320 - 0.340 6 0.340 - 0.360 8 0.360 - 0.380 6 0.380 - 0.400 6 0.400 - 0.420 5 0.420 - 0.440 3 0.440 - 0.460 5 0.460 - 0.480 5 0.480 - 0.500 1 0.500 - 0.520 4 0.520 - 0.540 3 0.540 - 0.560 3 0.560 - 0.580 3 0.580 - 0.600 2 0.600 - 9.999 140 256. Phase sets refined - best is code 891493. with CFOM = 0.0840 1.5 seconds CPU time Tangent expanded to 1660 out of 1660 E greater than 1.700 Highest memory used = 6776 / 9748 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 37 GRID -0.735 -2 -2 0.735 2 2 E-Fourier for 04src0794 in P2(1)/c Maximum = 231.99, minimum = -67.19 highest memory used = 9724 / 38776 0.1 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height CL1 0.0831 0.4382 0.1746 1.0000 232.0 CL2 0.9457 0.3233 0.1943 1.0000 225.4 CL3 0.9314 0.9438 0.1184 1.0000 223.6 CL4 0.4141 0.1846 0.1755 1.0000 211.0 CL5 0.0903 0.9425 0.1683 1.0000 208.3 CL6 0.4147 0.6933 0.1681 1.0000 205.5 CL7 0.9449 0.8313 0.1772 1.0000 199.4 P8 0.9328 0.4019 0.1241 1.0000 187.5 P9 0.4183 0.2823 0.2089 1.0000 171.1 P10 0.0692 0.5390 0.2019 1.0000 166.1 P11 0.4217 0.7899 0.2002 1.0000 154.1 P12 0.0912 0.0365 0.2072 1.0000 152.6 P13 0.8399 0.0352 0.1225 1.0000 150.5 Peak list optimization RE = 0.303 for 100 surviving atoms and 1660 E-values Highest memory used = 2539 / 14940 0.2 seconds CPU time E-Fourier for 04src0794 in P2(1)/c Maximum = 216.14, minimum = -71.37 highest memory used = 9828 / 38776 0.1 seconds CPU time Peak list optimization RE = 0.287 for 116 surviving atoms and 1660 E-values Highest memory used = 2643 / 14940 0.2 seconds CPU time E-Fourier for 04src0794 in P2(1)/c Maximum = 219.25, minimum = -56.98 highest memory used = 9828 / 38776 0.1 seconds CPU time Molecule 1 scale 0.340 inches = 0.864 cm per Angstrom 62 33 116 2 P9 30 94 P12 CL4 60 144 17 6 3 11135 68 114 64 **3 40 85 P13 134 44 71 141 56 53 96 20 113 135 92 106 89 110 37 78130 1** 52 42 65 29 80 128 105 41 132 61 92 135 9 47 123 23 32 18 141 77 43 72 129 50 102 P13 CL3 63 2*1 115 46 90 109 140 25 142 126 22 2*12 117 93 12548 83 75 91 CL7 101 13 36 CL5 100 11 1 57 19 87 144 13*4 28 10 P12 119 103 82 CL6 108 116 P9 88 137 5 P11 86 97 81 143 120 107 14 27 P10 131 138 95 99 139 15 16 74 73 CL2 CL1 84 76 38 127 117 54 39 67 26 79 122 70 59 P8 45 4 104 P13 69 51 98 12 110 37 118 58 12* 49 66 124 Atom Peak x y z SOF Height Distances and Angles CL1 0. 0.0831 0.4382 0.1746 1.000 1.71 0 CL2 2.816 0 P8 2.740 59.1 0 P10 1.986 116.8 114.7 0 15 1.558 129.3 131.3 102.0 0 27 1.700 34.2 92.3 112.2 102.5 0 39 3.124 29.8 29.3 119.6 138.4 63.4 0 54 2.763 24.2 38.4 130.5 126.8 54.5 13.4 0 67 1.496 91.9 32.9 103.8 109.9 124.3 62.2 69.9 0 70 2.070 108.9 49.8 94.5 98.6 141.1 79.1 86.8 17.0 0 84 2.580 152.3 120.3 89.3 26.9 129.5 143.1 138.1 90.5 76.0 0 86 1.718 73.4 122.0 59.0 103.7 54.1 98.1 97.4 145.0 148.2 117.3 CL2 0. -0.0543 0.3233 0.1943 1.000 2.12 0 CL1 2.816 0 P8 2.740 59.1 0 14 1.604 120.0 127.2 0 27 1.702 34.1 92.3 107.6 0 39 1.556 86.2 27.1 115.4 119.2 0 54 1.173 75.4 29.2 143.8 101.5 28.8 0 67 3.232 27.5 31.6 130.1 60.9 58.6 50.8 0 73 1.276 163.3 122.9 73.3 136.1 97.3 100.0 150.6 0 74 2.686 154.5 124.3 79.6 128.7 100.5 98.7 147.8 8.9 0 76 3.129 148.7 103.2 47.3 155.0 78.9 101.5 130.7 47.5 56.5 0 81 2.040 123.5 163.1 67.8 89.4 145.4 134.3 147.8 49.2 45.1 81.5 0 86 2.850 35.3 89.3 87.9 27.6 114.6 110.3 60.1 147.8 144.8 131.6 99.8 0 99 1.588 124.4 127.5 97.6 99.2 114.7 98.5 131.2 39.7 30.9 87.0 35.8 0 107 2.661 133.1 116.8 19.9 127.2 98.9 125.8 132.3 62.7 70.7 27.8 74.7 0 108 2.917 103.5 161.5 65.2 69.7 168.6 147.8 130.6 71.8 68.2 95.2 23.2 0 117 2.687 140.9 103.9 98.6 131.0 82.8 77.1 126.2 25.6 21.8 64.4 63.1 0 122 2.522 132.1 80.0 103.8 145.3 56.4 57.4 107.9 43.3 44.5 58.3 89.1 0 131 2.526 150.0 125.9 30.6 134.1 102.5 124.4 148.5 45.0 52.7 23.7 61.8 0 139 2.147 91.4 110.8 121.8 70.9 114.3 87.6 100.9 72.3 63.4 119.8 54.1 CL3 0. 0.0686 0.4438 0.3816 1.000 1.55 0 CL5 2.746 0 CL7 2.789 60.4 0 P13 2.023 116.9 122.7 0 18 1.671 132.0 126.7 97.8 0 19 3.141 27.7 32.7 124.5 137.6 0 23 2.636 114.1 101.6 123.9 27.0 111.5 0 25 1.614 30.6 90.8 105.0 112.1 58.2 107.0 0 46 1.503 86.0 25.8 115.7 108.7 58.4 89.1 116.1 0 92 2.800 117.8 167.9 69.2 44.1 144.5 67.6 87.4 151.5 0 100 2.873 54.4 73.0 66.6 160.3 58.6 168.6 63.6 89.7 116.5 0 102 2.153 122.2 62.1 97.6 81.2 94.6 72.9 151.5 36.3 117.2 111.9 0 115 2.060 60.4 119.2 75.0 102.6 87.3 113.5 33.2 144.6 63.4 62.7 172.1 CL4 0. 0.4141 0.3154 0.6755 1.000 2.64 0 P9 2.035 0 2 2.651 118.1 0 3 2.724 112.4 59.2 0 17 1.616 97.7 134.2 133.2 0 30 1.508 115.4 32.6 91.0 107.9 0 35 1.809 99.5 94.4 35.3 107.4 125.4 0 60 3.104 123.4 28.0 31.7 138.8 59.3 66.6 0 68 2.592 84.8 156.3 120.1 26.4 134.2 87.0 143.0 0 111 1.145 125.8 99.2 54.5 78.9 117.0 36.1 75.1 68.6 0 144 1.898 117.6 103.0 128.9 31.6 76.9 122.8 115.1 57.5 87.0 CL5 0. -0.0903 0.4425 0.3317 1.000 1.33 0 CL3 2.746 0 CL7 2.784 60.6 0 P12 2.092 112.5 118.5 0 11 1.556 134.6 128.0 100.4 0 19 1.461 91.3 30.8 108.3 107.5 0 25 1.586 31.2 91.5 102.4 113.5 122.3 0 34 3.175 78.0 21.2 101.8 125.8 18.2 109.0 0 36 2.636 122.0 151.2 88.0 27.0 134.4 93.4 152.6 0 46 3.038 29.6 31.1 121.1 138.5 61.8 60.5 49.8 143.0 0 87 2.614 128.4 88.5 118.7 40.8 67.2 132.9 85.4 67.6 109.7 0 112 2.809 106.8 130.0 111.0 29.3 125.2 84.3 141.0 23.4 121.1 60.9 0 115 2.488 46.0 105.4 83.1 112.7 135.3 19.9 118.7 87.6 75.2 144.9 86.4 0 126 2.077 87.2 121.8 118.3 49.0 130.0 65.2 139.9 38.4 104.5 75.1 19.8 CL6 0. -0.4147 0.1933 0.3319 1.000 2.21 0 P11 1.997 0 1 2.744 108.9 0 5 2.759 118.9 63.2 0 10 1.597 103.6 134.2 124.8 0 13 2.665 89.0 119.3 150.6 30.1 0 57 1.530 102.7 28.4 90.7 113.5 92.1 0 82 1.146 99.5 28.7 43.1 156.4 147.8 55.8 0 88 1.334 116.1 87.3 24.3 106.4 136.3 114.2 66.6 0 97 2.068 108.2 105.1 42.0 94.1 123.9 131.9 83.0 17.8 0 103 2.995 116.2 32.9 30.4 140.1 145.6 61.1 17.9 54.7 72.3 0 125 2.785 112.2 102.0 128.9 34.3 24.7 79.2 129.7 124.3 119.6 122.1 CL7 0. 0.0551 0.3313 0.3228 1.000 2.18 0 CL3 2.789 0 CL5 2.784 59.0 0 19 1.702 85.1 26.1 0 25 3.241 29.9 29.3 55.3 0 28 1.663 125.1 119.8 106.0 129.9 0 34 1.163 138.4 98.7 77.7 122.2 32.8 0 46 1.578 24.5 83.4 109.4 54.1 117.6 145.1 0 75 2.155 117.2 171.3 156.3 145.9 68.9 89.0 92.8 0 83 2.763 121.0 148.6 137.1 140.5 86.8 96.5 99.4 24.5 0 91 1.452 116.2 114.8 105.6 117.7 112.0 104.9 105.7 58.7 34.3 0 102 2.606 46.9 105.8 131.8 76.5 106.0 138.6 22.4 70.4 79.5 94.6 0 108 2.317 168.0 110.1 84.1 139.4 53.6 33.0 166.2 74.2 70.8 72.0 144.0 0 119 2.619 125.5 121.2 107.2 131.0 1.3 33.6 117.3 67.6 85.5 111.0 105.3 0 136 1.819 161.9 138.9 112.9 167.4 54.2 53.1 137.4 44.6 43.6 58.2 115.0 0 140 2.840 85.6 88.1 90.6 84.5 145.4 131.6 83.2 83.6 61.5 33.5 82.8 P8 0. -0.0672 0.4019 0.1241 1.000 1.70 0 CL1 2.740 0 CL2 2.740 61.8 0 4 2.041 111.7 115.2 0 27 3.283 31.2 31.2 121.9 0 39 1.529 89.4 27.6 106.1 58.7 0 51 1.613 134.5 132.8 98.8 139.3 114.1 0 54 1.809 71.5 18.4 128.5 40.9 25.0 114.5 0 59 2.763 92.2 106.4 19.5 104.9 106.8 114.9 123.4 0 67 1.692 28.7 90.5 102.7 59.5 118.1 113.9 98.4 85.7 0 70 2.115 48.4 110.2 92.9 79.2 137.8 99.1 117.5 79.7 19.8 0 98 2.402 133.9 162.2 69.8 161.3 135.8 32.6 145.8 83.3 105.3 85.9 0 104 2.628 96.7 127.9 26.0 118.8 128.8 97.0 145.7 22.7 79.9 67.5 64.4 0 110 3.055 127.4 124.3 109.3 128.7 109.2 10.6 105.9 125.3 110.8 98.8 42.5 P9 0. 0.4183 0.2177 0.7089 1.000 3.17 0 CL4 2.035 0 68 3.147 55.1 9 116 3.038 112.7 66.4 P10 0. 0.0692 0.5390 0.2019 1.000 1.11 0 CL1 1.986 0 84 3.236 52.9 0 86 1.838 53.2 89.1 0 137 2.624 135.3 171.6 95.6 0 143 1.373 168.2 135.6 127.5 36.9 P11 0. -0.4217 0.2899 0.2998 1.000 1.68 0 CL6 1.997 0 13 3.301 53.8 0 87 2.941 92.0 38.4 0 95 2.734 123.9 92.6 64.5 P12 0. -0.0912 0.5365 0.2928 1.000 0.83 0 CL5 2.092 0 36 3.309 52.8 0 90 3.368 74.2 96.1 0 100 2.075 76.2 121.3 37.0 0 115 3.053 54.0 67.6 28.7 58.9 0 137 1.887 161.1 144.5 104.9 91.7 131.2 0 143 3.326 139.5 166.2 94.5 72.3 123.2 22.3 14 144 3.366 99.8 47.5 105.3 142.2 88.0 98.6 120.7 P13 0. 0.1601 0.5352 0.3775 1.000 1.18 0 CL3 2.023 0 90 1.443 87.1 0 92 2.813 68.5 85.4 0 100 2.781 71.5 48.5 119.1 10 117 3.144 120.6 37.2 111.7 56.9 12 135 3.341 104.2 67.5 40.8 115.8 76.9 13 141 2.937 95.4 57.7 39.1 105.1 73.7 12.3 1 144. -0.5693 0.1905 0.3838 1.000 1.96 0 CL6 2.744 0 22 1.662 137.3 0 57 1.577 27.5 115.0 0 82 1.823 17.6 153.3 44.1 0 93 1.842 116.9 36.6 110.1 124.9 0 103 1.645 82.0 119.9 109.0 67.7 91.1 2 129. 0.5537 0.4196 0.6862 1.000 2.27 0 CL4 2.651 0 30 1.602 30.5 0 33 1.787 120.5 108.9 0 60 1.458 93.6 121.4 119.7 0 94 1.405 111.5 95.3 113.3 93.9 3 125. 0.5682 0.3253 0.6244 1.000 2.85 0 CL4 2.724 0 6 1.838 123.6 0 35 1.628 40.0 109.6 0 60 1.634 87.0 109.4 126.0 0 64 1.569 132.5 83.7 97.5 122.6 4 122. -0.1708 0.4866 0.1224 1.000 1.07 0 P8 2.041 0 59 1.082 121.4 0 104 1.196 105.6 55.6 5 120. -0.5542 0.0806 0.3201 1.000 2.62 0 CL6 2.759 0 16 1.686 121.8 0 88 1.638 19.6 113.1 0 97 1.845 48.6 94.0 29.0 0 103 1.525 83.4 114.1 103.0 132.0 0 120 1.838 123.5 77.0 105.6 80.2 141.5 0 138 1.910 144.2 45.2 124.9 95.9 131.7 34.4 6 120. 0.6712 0.2571 0.6241 1.000 3.39 0 3 1.838 0 114 1.972 74.8 8 90. 0.0707 0.4014 -0.0065 1.000 1.99 0 37 1.409 0 49 1.311 109.0 0 66 1.228 154.2 83.4 0 121 1.409 60.6 49.0 123.9 0 124 1.962 120.5 42.3 54.4 69.6 9 85. -0.2386 0.0990 0.4904 1.000 2.92 0 41 1.388 0 43 1.459 119.0 10 83. -0.2998 0.1778 0.3360 1.000 2.47 0 CL6 1.597 0 13 1.512 118.0 0 125 1.721 114.1 41.8 11 75. -0.2023 0.4298 0.3372 1.000 1.22 0 CL5 1.556 0 36 1.434 123.6 0 87 1.759 103.9 132.1 0 112 1.640 123.0 41.9 108.2 0 126 1.579 83.0 65.7 119.8 40.2 12 73. 0.2664 0.3537 0.0135 1.000 2.55 0 58 1.384 0 69 1.409 121.1 13 73. -0.2387 0.2370 0.3577 1.000 2.23 0 CL6 2.665 0 P11 3.301 37.2 0 10 1.512 32.0 59.0 0 21 1.458 132.2 168.2 109.3 0 125 1.170 83.4 118.4 78.7 54.7 14 72. -0.1226 0.3336 0.2327 1.000 1.94 0 CL2 1.604 0 73 1.739 44.7 0 107 1.275 134.8 102.3 0 131 1.406 113.9 71.5 35.3 15 72. 0.1963 0.4315 0.1697 1.000 1.93 0 CL1 1.558 0 84 1.384 122.4 16 72. -0.6199 0.0753 0.2778 1.000 2.57 0 5 1.686 0 127 1.867 98.2 0 138 1.397 75.9 69.0 17 71. 0.2967 0.3196 0.6696 1.000 2.44 0 CL4 1.616 0 68 1.350 121.5 0 111 1.793 38.8 99.8 0 144 0.995 90.0 145.9 97.9 18 68. 0.0789 0.4290 0.4304 1.000 1.62 0 CL3 1.671 0 23 1.375 119.5 0 92 1.979 99.8 128.1 19 67. -0.0518 0.3756 0.3104 1.000 1.77 0 CL3 3.141 0 CL5 1.461 60.9 0 CL7 1.702 62.2 123.1 0 34 1.844 93.5 147.4 38.0 20 67. 0.2285 0.3958 0.5181 1.000 1.99 0 56 1.484 0 89 1.516 126.6 0 134 1.998 48.5 148.1 21 66. -0.1643 0.1976 0.3812 1.000 2.55 0 13 1.458 0 24 1.391 112.9 0 125 1.234 50.7 62.3 0 140 1.818 115.5 128.2 159.1 22 66. -0.5855 0.1819 0.4324 1.000 1.95 0 1 1.662 0 93 1.113 80.5 0 109 1.364 120.9 43.9 23 66. 0.0452 0.3612 0.4465 1.000 1.93 0 CL3 2.636 0 18 1.375 33.5 0 61 1.426 111.5 106.6 0 123 1.723 122.2 139.5 41.1 24 65. -0.2040 0.1480 0.4093 1.000 2.75 0 21 1.391 0 50 1.348 121.6 0 125 1.364 53.2 174.9 25 65. -0.0378 0.4771 0.3697 1.000 1.20 0 CL3 1.614 0 CL5 1.586 118.2 0 CL7 3.241 59.4 59.2 0 115 1.134 95.5 131.6 142.6 0 126 2.017 135.2 69.2 106.0 111.2 26 62. 0.2966 0.3992 0.0970 1.000 2.30 0 38 1.448 0 45 1.378 121.8 0 79 1.897 94.5 34.9 27 62. 0.0568 0.3628 0.2050 1.000 2.07 0 CL1 1.700 0 CL2 1.702 111.7 0 P8 3.283 56.5 56.5 0 86 1.555 63.5 122.0 102.7 28 62. 0.1219 0.3289 0.2816 1.000 2.32 0 CL7 1.663 0 34 0.931 42.6 0 108 1.888 81.2 50.7 0 116 1.959 171.3 145.9 106.6 0 119 0.957 176.3 139.6 98.7 8.0 0 136 1.592 67.9 64.5 37.9 115.8 109.8 29 61. -0.0593 0.3158 0.4947 1.000 2.00 0 42 1.704 0 52 1.368 54.4 0 61 1.479 76.8 122.2 0 118 1.711 107.5 80.4 149.7 0 123 1.246 122.2 138.5 48.5 128.7 0 128 1.519 45.7 93.9 31.1 144.1 77.7 30 61. 0.4463 0.3880 0.6963 1.000 2.28 0 CL4 1.508 0 2 1.602 116.9 31 61. -0.3037 0.4053 0.4122 1.000 1.16 0 48 1.329 0 63 1.390 108.6 0 101 1.862 21.0 87.9 0 112 1.412 47.9 156.5 68.6 32 60. -0.4305 0.1550 0.5092 1.000 2.30 0 72 1.342 0 77 1.644 55.4 0 105 1.434 99.9 45.9 33 60. 0.6255 0.4195 0.7305 1.000 2.36 0 2 1.787 0 62 1.363 130.7 34 60. 0.0558 0.3276 0.2884 1.000 2.22 0 CL5 3.175 0 CL7 1.163 60.1 0 19 1.844 14.4 64.3 0 28 0.931 135.0 104.7 149.3 0 108 1.484 124.1 121.7 109.8 100.3 0 119 1.771 142.6 125.1 153.6 20.5 86.6 0 136 1.457 134.5 87.2 125.0 80.3 46.7 81.3 35 60. 0.4657 0.2784 0.6299 1.000 2.95 0 CL4 1.809 0 3 1.628 104.7 0 111 1.113 37.4 109.8 36 59. -0.2661 0.4853 0.3554 1.000 0.81 0 CL5 2.636 0 P12 3.309 39.2 0 11 1.434 29.5 58.0 0 48 1.518 130.4 167.5 109.6 0 112 1.116 87.1 125.5 79.0 47.2 0 126 1.639 52.0 85.7 61.4 89.1 42.3 37 59. 0.0423 0.3560 0.0261 1.000 2.18 0 8 1.409 0 110 1.483 135.9 0 121 1.422 59.7 122.5 11 118 1.922 127.3 50.6 76.4 38 59. 0.3392 0.4520 0.1253 1.000 2.06 0 26 1.448 0 84 1.517 102.6 39 57. -0.1039 0.3423 0.1540 1.000 1.96 0 CL1 3.124 0 CL2 1.556 64.1 0 P8 1.529 61.3 125.3 0 54 0.774 55.7 46.9 98.2 40 56. 0.1986 0.3429 0.5994 1.000 2.19 0 55 1.289 0 71 1.489 103.3 0 133 1.885 28.8 108.5 0 134 0.946 144.1 44.1 132.5 41 56. -0.2972 0.0561 0.5158 1.000 3.06 0 9 1.388 0 77 1.961 115.3 0 105 1.469 118.0 38.3 42 55. -0.0751 0.3969 0.5225 1.000 1.51 0 29 1.704 0 52 1.437 50.8 0 61 1.984 46.5 92.2 0 128 1.264 59.4 102.8 13.1 0 135 1.530 82.3 49.6 128.1 141.1 0 141 1.832 101.8 74.5 141.3 151.6 24.9 7 92 1.521 163.0 134.7 133.2 122.0 92.5 69.5 43 55. -0.1773 0.0587 0.4616 1.000 3.26 0 9 1.459 0 50 1.315 110.2 44 55. 0.4554 0.3855 0.5337 1.000 2.39 0 53 1.280 0 85 1.332 117.3 0 113 1.442 71.1 140.9 45 54. 0.3527 0.3622 0.0688 1.000 2.61 0 26 1.378 0 69 1.247 127.5 0 79 1.099 99.3 119.2 46 54. 0.1009 0.3722 0.3603 1.000 2.01 0 CL3 1.503 0 CL5 3.038 64.4 0 CL7 1.578 129.8 65.6 0 102 1.296 100.4 164.3 129.9 47 54. -0.2728 0.3509 0.4837 1.000 1.47 0 65 1.704 0 129 1.402 127.2 48 54. -0.3398 0.4441 0.3816 1.000 0.91 0 31 1.329 0 36 1.518 116.4 0 101 0.783 121.5 122.0 0 112 1.116 69.9 47.1 164.6 49 54. 0.1230 0.3591 -0.0308 1.000 2.32 0 8 1.311 0 58 1.523 113.4 0 66 1.692 46.2 151.8 0 121 1.131 70.0 69.9 109.6 0 124 1.327 96.1 145.6 62.6 106.7 50 54. -0.1469 0.1069 0.4342 1.000 3.05 0 24 1.348 0 43 1.315 126.2 51 53. -0.0735 0.3741 0.0785 1.000 1.87 0 P8 1.613 0 98 1.358 107.6 0 110 1.499 158.0 92.7 52 53. -0.1210 0.3228 0.5264 1.000 1.84 0 29 1.368 0 42 1.437 74.8 0 65 1.208 106.8 130.6 0 118 2.003 57.3 105.1 117.0 0 135 1.246 109.3 69.1 142.8 76.5 0 141 2.002 107.6 61.8 145.6 81.0 7.5 53 52. 0.4371 0.4391 0.5087 1.000 2.08 0 44 1.280 0 78 1.759 102.4 0 89 2.000 112.9 49.2 0 96 1.634 99.9 92.2 132.7 0 113 1.589 59.2 44.3 79.2 90.4 0 130 1.966 84.5 24.9 72.3 78.3 26.2 54 52. -0.0538 0.3245 0.1596 1.000 2.14 0 CL1 2.763 0 CL2 1.173 80.4 0 P8 1.809 70.1 132.4 0 39 0.774 111.0 104.3 56.8 0 73 1.876 120.7 42.1 154.8 98.6 55 52. 0.1529 0.3039 0.6261 1.000 2.32 0 40 1.289 0 68 1.689 101.6 0 133 0.979 111.7 59.4 56 51. 0.1632 0.4285 0.5490 1.000 1.69 0 20 1.484 0 71 1.474 107.0 0 134 1.506 83.9 40.9 57 51. -0.4636 0.2170 0.3708 1.000 1.98 0 CL6 1.530 0 1 1.577 124.0 0 82 1.297 47.0 78.1 58 51. 0.2022 0.3123 -0.0100 1.000 2.70 0 12 1.384 0 49 1.523 115.9 0 121 1.553 122.6 43.1 59 50. -0.1643 0.5380 0.1404 1.000 0.79 0 P8 2.763 0 4 1.082 39.1 0 104 1.068 71.6 67.6 60 49. 0.6002 0.4034 0.6482 1.000 2.46 0 CL4 3.104 0 2 1.458 58.5 0 3 1.634 61.2 118.3 61 48. -0.0452 0.3787 0.4657 1.000 1.68 0 23 1.426 0 29 1.479 104.8 0 42 1.984 130.6 56.7 0 123 1.139 83.6 55.0 109.2 0 128 0.805 134.3 77.2 20.8 127.1 62 48. 0.7029 0.4643 0.7415 1.000 2.23 0 33 1.363 63 48. -0.3812 0.3797 0.4355 1.000 1.17 0 31 1.390 0 129 1.361 97.1 64 48. 0.5758 0.3180 0.5781 1.000 2.93 0 3 1.569 0 85 1.596 112.6 0 114 1.831 85.5 150.8 65 48. -0.2005 0.3004 0.5157 1.000 1.85 0 47 1.704 0 52 1.208 123.0 66 47. 0.0554 0.4401 -0.0364 1.000 1.77 0 8 1.228 0 49 1.692 50.4 0 124 1.598 86.9 47.5 67 46. 0.0363 0.4512 0.1351 1.000 1.59 0 CL1 1.496 0 CL2 3.232 60.5 0 P8 1.692 118.4 58.0 0 70 0.775 128.6 170.4 112.6 68 46. 0.2469 0.2629 0.6510 1.000 2.68 0 CL4 2.592 0 P9 3.147 40.1 0 17 1.350 32.1 61.2 0 55 1.689 132.8 167.9 107.9 0 133 1.459 158.1 155.7 143.0 35.3 69 46. 0.3239 0.3169 0.0425 1.000 2.83 0 12 1.409 0 45 1.247 112.6 0 79 2.025 138.6 28.3 70 45. 0.0497 0.4814 0.1190 1.000 1.45 0 CL1 2.070 0 P8 2.115 81.8 0 67 0.775 34.4 47.6 71 45. 0.1200 0.3629 0.5706 1.000 1.97 0 40 1.489 0 56 1.474 102.5 0 106 1.783 127.6 87.8 0 134 1.043 39.1 71.2 102.8 72 45. -0.4640 0.1182 0.4769 1.000 2.47 0 32 1.342 0 77 1.414 73.2 0 109 1.360 136.8 129.3 73 45. -0.0962 0.2586 0.2002 1.000 2.41 0 CL2 1.276 0 14 1.739 62.1 0 54 1.876 38.0 93.9 0 74 1.439 163.2 128.7 137.0 0 81 1.544 92.2 77.7 120.8 79.4 0 99 1.015 86.9 119.0 88.4 76.4 50.7 0 117 1.633 134.6 161.7 99.4 37.9 105.7 74.2 0 122 1.819 107.9 135.8 70.5 73.8 146.1 102.1 41.2 0 131 1.857 105.9 45.9 126.3 88.5 88.3 137.9 115.8 111.0 74 43. -0.1147 0.1774 0.2049 1.000 2.83 0 CL2 2.686 0 73 1.439 7.9 0 81 1.907 49.2 52.8 0 99 1.554 31.6 39.4 38.7 0 117 1.015 79.2 81.5 116.9 78.1 0 122 1.979 63.3 61.9 111.8 78.6 31.0 75 43. 0.1604 0.2387 0.3246 1.000 2.86 0 CL7 2.155 0 83 1.199 107.5 0 91 1.872 41.5 65.9 0 136 1.541 56.0 87.7 55.8 76 43. -0.2719 0.2782 0.2120 1.000 2.02 0 CL2 3.129 0 95 1.223 105.4 0 107 1.461 58.0 50.9 0 131 1.302 51.2 78.3 34.0 77 42. -0.4382 0.0608 0.5048 1.000 2.82 0 32 1.644 0 41 1.961 87.8 0 72 1.414 51.4 113.5 0 105 1.216 57.9 48.4 107.6 78 42. 0.3776 0.3889 0.4703 1.000 2.29 0 53 1.759 0 80 1.680 106.0 0 89 1.581 73.4 143.1 0 113 1.272 60.7 103.4 107.5 0 130 0.829 91.7 64.6 150.8 43.9 79 42. 0.4156 0.3460 0.0873 1.000 2.79 0 26 1.897 0 45 1.099 45.8 0 69 2.025 73.7 32.5 80 41. 0.4570 0.3870 0.4323 1.000 2.44 0 78 1.680 0 130 1.521 29.5 0 132 1.481 105.3 134.2 81 41. -0.0292 0.2401 0.2359 1.000 2.60 0 CL2 2.040 0 73 1.544 38.7 0 74 1.907 85.7 47.9 0 99 1.195 51.0 41.1 54.5 0 108 1.317 119.1 155.2 154.9 143.9 0 139 1.907 65.8 75.8 85.1 36.9 107.6 82 41. -0.4963 0.1852 0.3386 1.000 2.12 0 CL6 1.146 0 1 1.823 133.8 0 57 1.297 77.3 57.8 0 88 1.371 63.3 138.8 128.9 0 103 1.937 151.6 51.8 106.7 95.4 83 40. 0.1187 0.1824 0.3364 1.000 3.10 0 CL7 2.763 0 75 1.199 48.1 0 91 1.764 27.6 75.7 0 136 1.915 41.0 53.5 52.2 84 40. 0.2500 0.4828 0.1470 1.000 1.74 0 CL1 2.580 0 P10 3.236 37.9 0 15 1.384 30.7 58.2 0 38 1.517 141.0 173.6 117.8 85 40. 0.5360 0.3926 0.5556 1.000 2.47 0 44 1.332 0 64 1.596 118.0 86 40. 0.0667 0.4432 0.2250 1.000 1.63 0 CL1 1.718 0 CL2 2.850 71.3 0 P10 1.838 67.8 121.1 0 27 1.555 62.4 30.4 128.9 87 39. -0.2211 0.3340 0.3221 1.000 1.74 0 CL5 2.614 0 P11 2.941 148.7 0 11 1.759 35.3 117.1 88 39. -0.4529 0.1304 0.3152 1.000 2.51 0 CL6 1.334 0 5 1.638 136.0 0 82 1.371 50.1 86.8 0 97 0.896 135.1 88.4 161.9 89 39. 0.2971 0.4404 0.4912 1.000 1.86 0 20 1.516 0 53 2.000 114.1 0 78 1.581 114.1 57.4 90 39. 0.0778 0.5783 0.3623 1.000 0.82 0 P12 3.368 0 P13 1.443 132.0 0 115 1.623 64.8 108.2 91 38. 0.0277 0.2546 0.3360 1.000 2.56 0 CL7 1.452 0 75 1.872 79.8 0 83 1.764 118.1 38.4 0 136 1.624 72.3 51.7 68.7 0 140 1.814 120.4 132.1 106.4 166.2 92 38. 0.0576 0.5353 0.4498 1.000 0.98 0 CL3 2.800 0 P13 2.813 42.2 0 18 1.979 36.0 68.8 6 42 1.521 159.2 117.1 154.3 13 141 1.929 102.2 73.9 138.0 62.8 93 38. -0.5610 0.1222 0.4255 1.000 2.32 0 1 1.842 0 22 1.113 62.9 0 109 0.955 138.8 82.1 0 142 1.515 151.6 145.5 66.5 94 38. 0.5223 0.4935 0.6748 1.000 1.82 0 2 1.405 95 37. -0.2989 0.3225 0.2380 1.000 1.72 0 P11 2.734 0 76 1.223 127.0 0 107 1.172 124.6 75.2 0 131 1.595 118.0 53.1 29.9 96 37. 0.5407 0.4405 0.4845 1.000 2.25 0 53 1.634 97 37. -0.4378 0.1008 0.2943 1.000 2.71 0 CL6 2.068 0 5 1.845 89.5 0 88 0.896 27.1 62.6 98 37. -0.1046 0.4351 0.0566 1.000 1.50 0 P8 2.402 0 51 1.358 39.8 99 37. -0.0281 0.2350 0.2005 1.000 2.65 0 CL2 1.588 0 73 1.015 53.4 0 74 1.554 117.5 64.1 0 81 1.195 93.2 88.3 86.8 0 117 1.673 111.0 70.0 36.4 123.2 0 139 1.191 100.2 151.3 139.6 106.1 118.0 100 37. 0.0557 0.5231 0.3070 1.000 1.13 0 CL3 2.873 0 P12 2.075 108.4 0 P13 2.781 41.9 133.2 101 37. -0.3959 0.4438 0.3767 1.000 0.82 0 31 1.862 0 48 0.783 37.5 0 112 1.883 44.3 9.0 102 37. 0.1783 0.3546 0.3806 1.000 2.21 0 CL3 2.153 0 CL7 2.606 71.0 0 46 1.296 43.3 27.7 103 37. -0.6067 0.1216 0.3539 1.000 2.30 0 CL6 2.995 0 1 1.645 65.1 0 5 1.525 66.2 130.7 0 82 1.937 10.5 60.5 72.6 104 36. -0.1284 0.5438 0.1125 1.000 0.83 0 P8 2.628 0 4 1.196 48.4 0 59 1.068 85.8 56.8 105 36. -0.3883 0.0913 0.5302 1.000 2.71 0 32 1.434 0 41 1.469 119.7 0 77 1.216 76.2 93.4 106 36. 0.0962 0.3193 0.5237 1.000 2.20 0 71 1.783 0 118 1.931 113.3 107 36. -0.2132 0.3227 0.2401 1.000 1.85 0 CL2 2.661 0 14 1.275 25.3 0 76 1.461 94.2 118.9 0 95 1.172 141.2 163.0 54.0 0 131 0.822 71.6 81.1 62.3 104.8 108 36. 0.0245 0.2569 0.2671 1.000 2.58 0 CL2 2.917 0 CL7 2.317 121.9 0 28 1.888 102.5 45.2 0 34 1.484 100.8 25.3 29.0 0 81 1.317 37.7 150.8 138.2 136.9 0 136 1.166 158.3 50.7 57.1 65.5 157.2 109 36. -0.5441 0.1225 0.4530 1.000 2.33 0 22 1.364 0 72 1.360 132.5 0 93 0.955 53.9 140.3 0 142 1.433 127.9 94.1 75.8 110 36. -0.0516 0.3268 0.0424 1.000 2.19 0 P8 3.055 0 37 1.483 104.4 0 51 1.499 11.4 106.6 11 118 1.508 137.5 80.0 148.5 111 36. 0.4083 0.3178 0.6416 1.000 2.64 0 CL4 1.145 0 17 1.793 62.2 0 35 1.113 106.5 142.8 112 36. -0.2582 0.4423 0.3798 1.000 1.04 0 CL5 2.809 0 11 1.640 27.7 0 31 1.412 143.8 145.3 0 36 1.116 69.6 59.1 146.4 0 48 1.116 147.7 121.0 62.1 85.7 0 101 1.883 141.5 114.7 67.1 81.6 6.3 0 126 1.107 39.5 66.9 115.1 95.0 170.4 174.2 113 36. 0.4216 0.3511 0.4973 1.000 2.55 0 44 1.442 0 53 1.589 49.7 0 78 1.272 123.1 75.0 0 130 0.886 147.4 101.4 40.4 114 36. 0.5746 0.2138 0.5867 1.000 3.50 0 6 1.972 0 64 1.831 73.6 115 35. -0.0219 0.5387 0.3789 1.000 0.88 0 CL3 2.060 0 CL5 2.488 73.6 0 P12 3.053 102.6 42.9 0 25 1.134 51.2 28.5 70.7 0 90 1.623 81.4 112.2 86.5 117.7 116 35. 0.2172 0.3310 0.2382 1.000 2.48 0 28 1.959 0 119 1.020 7.5 117 35. -0.1048 0.1784 0.1751 1.000 2.86 0 CL2 2.687 0 73 1.633 19.8 0 74 1.015 79.0 60.6 0 99 1.673 33.5 35.7 65.4 0 122 1.226 69.0 77.6 123.8 101.5 118 35. -0.0108 0.2465 0.5250 1.000 2.44 0 29 1.711 0 52 2.003 42.3 0 106 1.931 79.7 97.9 5 37 1.922 143.9 153.4 108.6 8 110 1.508 133.1 105.7 147.0 49.5 119 35. 0.1626 0.3249 0.2586 1.000 2.42 0 CL7 2.619 0 28 0.957 2.3 0 34 1.771 21.3 19.9 0 116 1.020 164.4 164.6 168.9 120 35. -0.5256 -0.0164 0.3015 1.000 3.22 0 5 1.838 0 138 1.109 76.4 121 35. 0.0892 0.3215 -0.0071 1.000 2.47 0 8 1.409 0 37 1.422 59.7 0 49 1.131 61.0 119.9 0 58 1.553 106.3 122.8 67.0 0 124 1.976 68.5 118.9 40.0 100.3 122 35. -0.1441 0.2250 0.1529 1.000 2.55 0 CL2 2.522 0 73 1.819 28.8 0 74 1.979 72.1 44.3 0 117 1.226 84.0 61.3 25.2 123 34. -0.0641 0.3167 0.4578 1.000 2.00 0 23 1.723 0 29 1.246 100.5 0 61 1.139 55.3 76.5 0 128 1.747 73.3 58.2 21.6 124 34. 0.0597 0.3611 -0.0607 1.000 2.23 0 8 1.962 0 49 1.327 41.7 0 66 1.598 38.7 70.0 0 121 1.976 41.9 33.2 80.6 125 34. -0.2544 0.1925 0.3830 1.000 2.44 0 CL6 2.785 0 10 1.721 31.6 0 13 1.170 71.9 59.5 0 21 1.234 138.8 109.0 74.6 0 24 1.364 143.3 134.2 139.1 64.5 126 34. -0.1776 0.4479 0.3820 1.000 1.14 0 CL5 2.077 0 11 1.579 48.0 0 25 2.017 45.6 93.1 0 36 1.639 89.6 52.9 119.0 0 112 1.107 120.7 72.9 161.4 42.7 127 34. -0.5199 0.0420 0.2442 1.000 2.93 0 16 1.867 0 138 1.889 43.7 128 34. -0.0598 0.4016 0.4856 1.000 1.52 0 29 1.519 0 42 1.264 74.9 0 61 0.805 71.7 146.2 0 123 1.747 44.2 117.9 31.3 129 34. -0.3328 0.3209 0.4537 1.000 1.56 0 47 1.402 0 63 1.361 109.3 130 34. 0.4188 0.3538 0.4710 1.000 2.54 0 53 1.966 0 78 0.829 63.4 0 80 1.521 103.2 85.9 0 113 0.886 52.4 95.7 149.7 131 34. -0.1969 0.2778 0.2358 1.000 2.13 0 CL2 2.526 0 14 1.406 35.5 0 73 1.857 29.1 62.6 0 76 1.302 105.1 121.0 100.5 0 95 1.595 123.1 107.3 139.7 48.6 0 107 0.822 90.4 63.6 118.7 83.7 45.3 132 34. 0.4403 0.4599 0.4105 1.000 2.02 0 80 1.481 133 34. 0.1659 0.2486 0.6238 1.000 2.65 0 40 1.885 0 55 0.979 39.4 0 68 1.459 86.9 85.3 134 34. 0.1961 0.3598 0.5728 1.000 2.11 0 20 1.998 0 40 0.946 165.2 0 56 1.506 47.6 139.7 0 71 1.043 98.0 96.8 67.9 135 34. -0.0723 0.3388 0.5566 1.000 1.81 0 42 1.530 0 52 1.246 61.3 0 141 0.784 99.6 160.5 136 34. 0.0797 0.2462 0.2929 1.000 2.71 0 CL7 1.819 0 28 1.592 57.9 0 34 1.457 39.7 35.2 0 75 1.541 79.3 89.1 108.3 0 83 1.915 95.4 127.2 134.6 38.7 0 91 1.624 49.5 107.0 84.7 72.5 59.1 0 108 1.166 99.5 84.9 67.9 173.5 147.6 111.7 137 34. -0.0604 0.6011 0.2496 1.000 0.54 0 P10 2.624 0 P12 1.887 112.4 0 143 1.734 28.4 133.4 138 34. -0.5943 -0.0011 0.2858 1.000 3.03 0 5 1.910 0 16 1.397 58.9 0 120 1.109 69.3 122.0 0 127 1.889 90.1 67.3 89.7 139 34. 0.0561 0.2353 0.1912 1.000 2.79 0 CL2 2.147 0 81 1.907 60.1 0 99 1.191 46.7 37.0 140 34. -0.0434 0.2417 0.3809 1.000 2.49 0 CL7 2.840 0 21 1.818 131.6 0 91 1.814 26.2 122.8 141 33. -0.0421 0.3627 0.5721 1.000 1.72 0 42 1.832 0 52 2.002 43.7 0 135 0.784 55.4 12.0 7 92 1.929 47.6 87.9 99.9 142 33. -0.5405 0.0427 0.4421 1.000 2.79 0 93 1.515 0 109 1.433 37.7 143 33. 0.0399 0.6077 0.2182 1.000 0.68 0 P10 1.373 0 P12 3.326 98.0 0 137 1.734 114.7 24.4 144 33. 0.2977 0.3752 0.6770 1.000 2.13 0 CL4 1.898 0 17 0.995 58.4 Atom Code x y z Height Symmetry transformation P9 1 0.4183 0.2823 0.2089 3.08 0.0000+X 0.5000-Y -0.5000+Z P12 2 0.0912 0.4635 0.7072 1.30 0.0000-X 1.0000-Y 1.0000-Z P13 3 -0.1601 0.4648 0.6225 0.94 0.0000-X 1.0000-Y 1.0000-Z P13 4 -0.1601 0.0352 0.1225 3.60 0.0000-X -0.5000+Y 0.5000-Z 37 5 0.0423 0.1440 0.5261 3.09 0.0000+X 0.5000-Y 0.5000+Z 42 6 0.0751 0.6031 0.4775 0.62 0.0000-X 1.0000-Y 1.0000-Z 92 7 -0.0576 0.4647 0.5502 1.14 0.0000-X 1.0000-Y 1.0000-Z 110 8 -0.0516 0.1732 0.5424 2.77 0.0000+X 0.5000-Y 0.5000+Z 116 9 0.2172 0.1690 0.7382 3.11 0.0000+X 0.5000-Y 0.5000+Z 117 10 0.1048 0.6784 0.3249 0.33 0.0000-X 0.5000+Y 0.5000-Z 118 11 -0.0108 0.2535 0.0250 2.67 0.0000+X 0.5000-Y -0.5000+Z 135 12 0.0723 0.6612 0.4434 0.31 0.0000-X 1.0000-Y 1.0000-Z 141 13 0.0421 0.6373 0.4279 0.41 0.0000-X 1.0000-Y 1.0000-Z 144 14 -0.2977 0.6248 0.3230 0.00 0.0000-X 1.0000-Y 1.0000-Z Molecule 2 Atom Peak x y z SOF Height Distances and Angles 7 117. 0.6645 0.7810 0.1191 1.000 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0794 finished at 16:45:33 Total CPU time: 3.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++