+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 04src0422 started at 16:32:42 on 27 May 2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 04src0422 in C2/c CELL 0.71073 23.5068 18.1213 21.0066 90.000 118.687 90.000 ZERR 2.00 0.0047 0.0036 0.0042 0.000 0.030 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CL ZN UNIT 174 150 78 48 12 6 V = 7849.90 At vol = 24.7 F(000) = 2508.0 mu = 0.62 mm-1 Max single Patterson vector = 40.5 cell wt = 4919.34 rho = 1.041 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 16.00 0.00 -1.00 76.92 15.73 Observed but should be systematically absent 16.00 0.00 -1.00 93.63 13.55 Observed but should be systematically absent 14.00 0.00 -1.00 58.79 12.97 Observed but should be systematically absent 14.00 0.00 -1.00 50.09 10.53 Observed but should be systematically absent -10.00 0.00 1.00 245.42 26.62 Observed but should be systematically absent 10.00 0.00 -1.00 325.04 27.50 Observed but should be systematically absent -10.00 0.00 1.00 207.98 25.41 Observed but should be systematically absent 10.00 0.00 -1.00 267.53 22.80 Observed but should be systematically absent -4.00 0.00 -1.00 14.68 3.33 Observed but should be systematically absent 4.00 0.00 1.00 15.96 3.52 Observed but should be systematically absent -4.00 0.00 -1.00 22.17 3.40 Observed but should be systematically absent 16.00 0.00 1.00 107.36 18.12 Observed but should be systematically absent 16.00 0.00 1.00 113.94 18.87 Observed but should be systematically absent 18.00 0.00 1.00 71.56 17.36 Observed but should be systematically absent 18.00 0.00 1.00 82.61 15.31 Observed but should be systematically absent 20.00 0.00 -3.00 61.53 12.74 Observed but should be systematically absent -10.00 0.00 3.00 101.72 12.11 Observed but should be systematically absent -10.00 0.00 3.00 126.23 14.01 Observed but should be systematically absent 10.00 0.00 -3.00 127.49 12.64 Observed but should be systematically absent 10.00 0.00 -3.00 145.65 16.91 Observed but should be systematically absent -4.00 0.00 3.00 17.80 2.99 Observed but should be systematically absent 4.00 0.00 -3.00 21.48 3.24 Observed but should be systematically absent -4.00 0.00 3.00 28.45 5.29 Observed but should be systematically absent 2.00 0.00 3.00 89.16 9.34 Observed but should be systematically absent -2.00 0.00 -3.00 113.94 9.34 Observed but should be systematically absent 2.00 0.00 3.00 93.81 8.98 Observed but should be systematically absent -2.00 0.00 -3.00 90.70 8.83 Observed but should be systematically absent -2.00 0.00 -3.00 86.58 7.61 Observed but should be systematically absent 4.00 0.00 3.00 133.28 12.55 Observed but should be systematically absent 4.00 0.00 3.00 115.40 9.58 Observed but should be systematically absent -4.00 0.00 -3.00 110.37 13.76 Observed but should be systematically absent 4.00 0.00 3.00 92.15 9.85 Observed but should be systematically absent -4.00 0.00 -3.00 132.47 10.57 Observed but should be systematically absent 10.00 0.00 3.00 38.17 8.71 Observed but should be systematically absent 10.00 0.00 3.00 56.99 9.31 Observed but should be systematically absent 10.00 0.00 3.00 42.92 8.33 Observed but should be systematically absent -10.00 0.00 -3.00 43.16 7.44 Observed but should be systematically absent -12.00 0.00 -3.00 53.24 8.04 Observed but should be systematically absent 12.00 0.00 3.00 55.32 10.32 Observed but should be systematically absent 12.00 0.00 -5.00 37.22 7.66 Observed but should be systematically absent -12.00 0.00 5.00 27.57 6.53 Observed but should be systematically absent -10.00 0.00 5.00 87.17 11.38 Observed but should be systematically absent 10.00 0.00 -5.00 102.69 11.06 Observed but should be systematically absent -10.00 0.00 5.00 87.25 11.71 Observed but should be systematically absent 10.00 0.00 -5.00 106.14 13.47 Observed but should be systematically absent 8.00 0.00 -5.00 16.10 3.53 Observed but should be systematically absent -2.00 0.00 5.00 32.19 4.76 Observed but should be systematically absent 2.00 0.00 -5.00 28.47 3.91 Observed but should be systematically absent -2.00 0.00 5.00 25.89 4.01 Observed but should be systematically absent 2.00 0.00 -5.00 33.06 4.72 Observed but should be systematically absent ** Etc. ** 33556 Reflections read, of which 720 rejected Maximum h, k, l and 2-Theta = 30. 23. 27. 55.12 8942 Unique reflections, of which 6185 observed R(int) = 0.0600 R(sigma) = 0.0726 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) 20. 61. 167. 253. 315. 370. 274. 356. 487. 647. 824. 1064. 1094. N(measured) 20. 61. 167. 254. 319. 373. 289. 370. 511. 712. 1014. 1528. 2385. N(theory) 32. 62. 169. 256. 321. 374. 289. 370. 511. 712. 1014. 1529. 2412. 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 = 38448 / 44710 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 2288 1952 1640 1368 1147 943 776 634 518 404 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 1.062 0.577 0.861 0.937 0.4 seconds CPU time SUMMARY OF PARAMETERS FOR 04src0422 in C2/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 16 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 260 mtpr 40 mnqr 10 TREF np 256. nE 460 kapscal 0.900 ntan 2 wn -0.950 FMAP code 8 PLAN npeaks -73 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 260 Reflections and 4337. unique TPR for phase annealing 460 Phases refined using 24046. unique TPR 970 Reflections and 48313. unique TPR for R(alpha) 1.4 seconds CPU time 189 Unique negative quartets found, 189 used for phase refinement 0.2 seconds CPU time Highest memory used to derive phase relations = 11485 / 26364 ONE-PHASE SEMINVARIANTS h k l E P+ Phi -14 8 4 3.678 -8 0 4 2.281 0.44 0 16 8 3.444 0.92 -12 8 4 2.999 0.41 2 0 12 2.451 0.62 0 8 8 2.893 0.41 -8 8 10 3.073 0.84 -2 8 4 2.550 6 0 0 1.967 0.58 -2 16 6 3.053 -10 8 6 2.708 4 8 0 2.736 0.43 -12 0 6 2.332 0.60 -12 8 6 2.666 0.42 12 8 0 2.834 0.43 18 0 4 2.852 0.93 10 8 0 2.589 2 16 4 2.761 10 8 2 2.652 2 8 2 2.217 -10 8 2 2.391 4 16 6 2.854 0.46 -2 16 4 2.455 0 8 4 2.491 0.45 4 8 8 2.602 0.56 -14 8 2 2.655 2 8 4 2.232 8 8 4 2.455 0.57 -6 0 14 2.044 0.59 -10 0 6 1.937 0.16 0 16 4 2.675 0.47 0 16 6 2.573 0.43 -12 8 2 2.453 0.56 -10 8 8 2.242 -14 8 8 2.674 -20 8 10 2.817 0.70 -18 0 4 2.240 0.93 -2 8 10 2.612 -4 8 10 2.494 0.51 12 0 10 2.850 0.50 2 0 10 1.859 0.60 0 0 14 2.085 0.34 -2 8 14 2.536 -2 0 14 1.928 0.49 -2 8 6 2.088 -6 0 16 2.015 0.45 2 16 6 2.427 -10 8 14 2.444 8 0 8 1.962 0.67 -12 0 4 1.994 0.22 6 8 4 2.319 -14 8 10 2.250 -12 8 10 2.285 0.76 -18 8 16 2.737 -20 8 8 2.333 0.43 -2 16 8 2.259 -10 8 10 2.177 -8 0 18 2.071 0.16 -18 8 10 2.417 -20 0 16 2.217 0.85 16 8 2 2.457 0.54 -20 8 4 2.704 0.42 -8 16 8 2.405 0.55 -10 0 14 1.937 0.18 14 0 2 1.928 0.62 -8 16 2 2.119 0.44 2 8 8 2.165 -6 8 12 2.403 -12 0 14 1.853 0.17 -6 16 8 2.174 14 8 6 2.399 6 8 10 2.429 -10 16 2 2.125 -18 8 2 2.224 -8 8 12 2.287 0.49 -22 0 6 2.128 0.46 12 0 4 1.848 0.60 2 8 0 1.985 -14 8 6 2.298 -8 16 4 2.034 -4 16 8 2.069 0.82 -16 8 12 2.200 0.45 -12 8 18 2.565 0.62 0 8 16 2.317 0.44 16 0 4 1.980 0.51 -10 16 6 2.134 6 8 12 2.421 14 8 4 2.215 12 8 4 1.981 0.56 0 8 12 2.191 0.46 -6 8 10 2.066 -16 8 8 2.141 0.50 -10 8 18 2.295 -18 8 12 2.126 -8 8 8 1.855 0.44 18 0 0 1.897 0.73 4 8 14 2.297 0.56 -12 8 16 2.166 0.44 -16 8 14 1.936 0.49 -2 8 16 2.248 -10 8 16 1.959 18 8 0 2.113 8 8 10 2.136 0.66 2 0 16 2.086 0.86 10 8 8 1.904 -14 8 18 1.878 -4 8 14 1.954 0.65 12 8 8 1.957 0.44 8 0 0 1.775 0.74 8 0 6 1.808 0.34 4 0 8 1.830 0.89 10 0 0 1.655 0.83 -14 0 10 1.704 0.71 -2 8 2 1.818 -4 8 8 1.787 0.48 -10 0 4 1.588 0.53 -8 0 14 1.696 0.55 -12 0 12 1.674 0.65 -20 0 14 1.807 0.23 6 0 8 1.564 0.42 -16 0 12 1.786 0.59 -6 8 4 1.631 6 0 4 1.537 0.56 6 0 10 1.703 0.21 -20 0 8 1.704 0.49 14 8 0 1.830 10 0 8 1.764 0.41 8 8 2 1.608 0.45 -8 8 2 1.569 0.72 4 0 12 1.707 0.48 4 0 14 1.736 0.61 -10 0 12 1.521 0.78 -22 0 14 1.801 0.41 -6 16 6 1.747 6 16 2 1.791 0 8 10 1.725 0.51 -16 0 10 1.546 0.26 0 8 6 1.476 0.48 16 0 0 1.665 0.66 -16 0 8 1.577 0.90 -16 0 18 1.793 0.42 -4 16 2 1.743 0.46 -6 8 8 1.626 -16 0 6 1.450 0.38 10 0 2 1.438 0.66 -14 0 16 1.633 0.46 -18 0 6 1.495 0.57 -2 8 12 1.659 -12 8 12 1.618 0.63 6 8 6 1.644 -14 0 18 1.666 0.59 -16 8 6 1.641 0.65 6 8 8 1.692 -4 0 16 1.557 0.58 10 0 10 1.713 0.37 -2 0 18 1.697 0.53 12 8 2 1.598 0.50 -12 8 8 1.622 0.48 4 16 0 1.759 0.67 2 0 14 1.574 0.41 -18 0 10 1.460 0.35 -4 8 6 1.491 0.61 -20 8 6 1.819 0.57 0 16 2 1.596 0.45 6 16 0 1.605 18 0 2 1.808 0.52 2 8 10 1.550 -4 0 18 1.545 0.47 16 8 0 1.659 0.50 8 8 6 1.503 0.63 -10 0 18 1.541 0.21 8 16 2 1.725 0.47 0 0 16 1.486 0.95 10 8 4 1.529 -4 16 6 1.587 0.48 10 0 12 1.797 0.41 2 16 2 1.452 -16 0 20 1.798 0.85 6 16 4 1.621 -22 0 8 1.463 0.58 4 8 10 1.634 0.65 4 16 4 1.442 0.68 -8 8 14 1.500 0.62 -18 0 14 1.462 0.47 -8 8 16 1.659 0.45 2 8 12 1.440 -6 16 4 1.551 -6 8 18 1.737 Expected value of Sigma-1 = 0.496 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment 0 16 8 3.444 0 sigma-1 = 0.915 -8 8 10 3.073 0 sigma-1 = 0.838 18 0 4 2.852 0 sigma-1 = 0.934 -6 4 7 2.082 random phase 0 8 4 2.491 random phase -4 4 5 2.244 random phase -10 0 6 1.937 180 sigma-1 = 0.163 -1 3 4 2.809 random phase -18 0 4 2.240 0 sigma-1 = 0.929 -8 0 18 2.071 180 sigma-1 = 0.164 -20 0 16 2.217 0 sigma-1 = 0.850 -10 0 14 1.937 180 sigma-1 = 0.180 -12 0 14 1.853 180 sigma-1 = 0.170 2 8 0 1.985 random phase -4 16 8 2.069 0 sigma-1 = 0.819 -9 5 2 2.284 random phase 1 3 4 2.519 random phase -1 3 5 2.825 random phase -5 3 1 2.782 random phase -11 1 5 2.135 random phase -1 3 6 2.212 random phase 2 0 16 2.086 0 sigma-1 = 0.863 5 1 3 1.983 random phase 1 3 2 1.916 random phase -1 9 5 1.931 random phase 1 1 11 1.922 random phase 3 5 6 1.899 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 18 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 10150 / 137899 0.2 seconds CPU time STRUCTURE SOLUTION for 04src0422 in C2/c Phase annealing cycle: 1 Beta = 0.04711 Ralpha 0.510 0.395 0.483 0.028 0.033 0.031 0.421 0.282 0.030 0.505 0.424 0.327 0.554 0.314 0.622 0.030 0.324 0.029 0.296 0.312 Nqual 0.198-0.456-0.388 0.281 0.406 0.658-0.424 0.395 0.549 0.212-0.054 0.046 0.757 0.199 0.195 0.673 0.475 0.695-0.151-0.022 Mabs 0.620 0.670 0.631 1.141 1.163 1.168 0.662 0.746 1.150 0.621 0.658 0.707 0.603 0.715 0.583 1.155 0.713 1.133 0.724 0.722 Phase annealing cycle: 2 Beta = 0.05234 Ralpha 0.418 0.315 0.380 0.044 0.044 0.044 0.307 0.211 0.044 0.354 0.330 0.277 0.403 0.270 0.393 0.044 0.274 0.044 0.244 0.232 Nqual -0.154 0.262 0.589 0.733 0.641 0.842-0.169 0.221 0.837 0.745 0.625 0.052 0.846 0.616-0.082 0.774 0.517 0.933-0.148-0.163 Mabs 0.661 0.724 0.683 1.261 1.262 1.263 0.732 0.800 1.262 0.696 0.725 0.742 0.670 0.750 0.668 1.261 0.758 1.263 0.775 0.779 Phase annealing cycle: 3 Beta = 0.05816 Ralpha 0.375 0.290 0.375 0.044 0.044 0.044 0.267 0.211 0.044 0.323 0.298 0.259 0.395 0.273 0.356 0.044 0.270 0.044 0.226 0.205 Nqual -0.103 0.390 0.597 0.638 0.635 0.882 0.397 0.072 0.812 0.729 0.535 0.215 0.771 0.571 0.017 0.812 0.518 0.957-0.168 0.008 Mabs 0.683 0.739 0.687 1.261 1.261 1.263 0.758 0.807 1.261 0.719 0.741 0.751 0.674 0.748 0.691 1.261 0.763 1.264 0.799 0.808 Phase annealing cycle: 4 Beta = 0.06462 Ralpha 0.367 0.292 0.392 0.044 0.044 0.044 0.250 0.212 0.044 0.289 0.292 0.255 0.400 0.272 0.348 0.044 0.260 0.044 0.205 0.209 Nqual 0.059 0.443 0.671 0.755 0.624 0.838-0.139 0.307 0.933 0.562 0.546 0.258 0.728 0.445-0.064 0.933 0.677 0.733-0.073-0.116 Mabs 0.689 0.738 0.681 1.263 1.262 1.264 0.769 0.810 1.263 0.736 0.744 0.749 0.676 0.749 0.693 1.263 0.770 1.261 0.809 0.812 Phase annealing cycle: 5 Beta = 0.07180 Ralpha 0.378 0.294 0.385 0.044 0.044 0.044 0.239 0.205 0.044 0.266 0.284 0.222 0.396 0.266 0.342 0.044 0.261 0.044 0.212 0.206 Nqual 0.162 0.819 0.579 0.838 0.624 0.838-0.431 0.300 0.737 0.652 0.473 0.291 0.667 0.612-0.233 1.000 0.664 0.638-0.119-0.252 Mabs 0.687 0.738 0.684 1.264 1.262 1.264 0.777 0.814 1.263 0.756 0.747 0.783 0.679 0.756 0.695 1.264 0.770 1.261 0.810 0.816 Phase annealing cycle: 6 Beta = 0.07978 Ralpha 0.375 0.297 0.373 0.044 0.044 0.044 0.233 0.208 0.044 0.264 0.272 0.217 0.397 0.260 0.346 0.044 0.258 0.044 0.209 0.205 Nqual 0.024 0.615 0.521 0.709 0.755 0.838-0.439 0.179 0.767 0.511 0.510 0.279 0.613 0.703 0.287 0.737 0.774 0.755-0.216-0.229 Mabs 0.687 0.737 0.690 1.263 1.263 1.264 0.782 0.817 1.262 0.760 0.756 0.796 0.677 0.757 0.695 1.263 0.776 1.263 0.811 0.814 Phase annealing cycle: 7 Beta = 0.08864 Ralpha 0.369 0.292 0.372 0.044 0.044 0.044 0.232 0.205 0.044 0.250 0.266 0.212 0.399 0.268 0.332 0.044 0.233 0.044 0.208 0.207 Nqual 0.184 0.879 0.382 0.635 0.838 0.838-0.423-0.124 0.838 0.654 0.385 0.341 0.548 0.422-0.064 0.767 0.856 0.838-0.122-0.223 Mabs 0.688 0.739 0.691 1.261 1.264 1.264 0.784 0.813 1.264 0.768 0.758 0.802 0.675 0.754 0.707 1.262 0.797 1.264 0.817 0.818 Phase annealing cycle: 8 Beta = 0.09849 Ralpha 0.377 0.294 0.375 0.044 0.044 0.044 0.232 0.211 0.044 0.241 0.274 0.213 0.394 0.265 0.338 0.044 0.240 0.044 0.209 0.209 Nqual 0.282 0.863 0.352 0.840 0.838 0.838-0.424-0.321 0.838 0.414 0.408 0.464 0.520 0.593-0.181 0.838 0.519 0.838-0.217-0.349 Mabs 0.684 0.739 0.689 1.262 1.264 1.264 0.787 0.815 1.264 0.774 0.761 0.802 0.677 0.754 0.701 1.264 0.794 1.264 0.818 0.815 Phase annealing cycle: 9 Beta = 0.10944 Ralpha 0.366 0.296 0.377 0.044 0.044 0.044 0.232 0.207 0.044 0.244 0.271 0.216 0.383 0.267 0.341 0.044 0.241 0.044 0.209 0.208 Nqual 0.276 0.891 0.353 0.933 0.838 0.838-0.336-0.234 0.838 0.331 0.513 0.409 0.606 0.622-0.122 0.838 0.490 0.838-0.244-0.235 Mabs 0.690 0.740 0.689 1.263 1.264 1.264 0.786 0.812 1.264 0.773 0.762 0.802 0.684 0.752 0.701 1.264 0.792 1.264 0.817 0.816 Phase annealing cycle: 10 Beta = 0.12160 Ralpha 0.368 0.296 0.373 0.044 0.044 0.044 0.232 0.205 0.044 0.240 0.265 0.211 0.381 0.267 0.346 0.044 0.240 0.044 0.205 0.206 Nqual 0.443 0.818 0.549 1.000 0.838 0.838-0.255-0.116 0.838 0.451 0.413 0.317 0.479 0.520-0.095 0.838 0.485 0.838-0.127-0.130 Mabs 0.693 0.739 0.690 1.264 1.264 1.264 0.786 0.813 1.264 0.778 0.766 0.813 0.685 0.753 0.698 1.264 0.791 1.264 0.814 0.814 Phase refinement cycle: 1 Ralpha 2.196 1.558 2.200 0.205 0.205 0.205 1.556 1.403 0.205 1.343 1.897 1.360 1.984 2.097 2.034 0.205 1.717 0.205 1.403 1.406 Nqual 0.619 0.524 0.441 0.999 0.967 0.967-0.148 0.041 0.967 0.524 0.536 0.589 0.603 0.719 0.406 0.967 0.546 0.967 0.040 0.041 Mabs 0.379 0.430 0.379 0.744 0.744 0.744 0.431 0.447 0.744 0.454 0.401 0.452 0.395 0.389 0.391 0.744 0.417 0.744 0.447 0.446 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.380 0.647 0.112 0.707 2.930 +-+++ -+-++ -+-+- +++-- +++++ +-+-+ ---+- -++-- +--+- +--++ ++-+- ++--+ -++++ 810089. 0.257 0.391 -0.054 0.786 2.056 -++++ -+-++ ++-+- -+++- -++++ +---- ---++ +-+-- +--+- +-+-- ++--+ ----- +---+ 1953293. 0.382 0.727 0.112 0.706 3.194 +-+++ -+-++ -+-+- +++-- +++++ +-+-+ ---+- -++-- +--+- +--++ ++-+- ++--+ -++++ 1377857. 0.090 0.997 0.731 1.412 3.880 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 597829. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 891993. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 265661. 0.284 0.056 -0.012 0.770 1.295 --++- --+++ +-+-+ ---+- +---+ ++++- +---- +--++ +--+- -++-- -+--- -+-++ +---- 1328305. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 350069. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1750345. 0.205 0.696 0.135 0.845 2.915 ++++- -++-- -+-+- +---+ ++-++ -+-++ ----- ++--+ --+-+ -+--- ---++ ++-+- +--+- 363117. 0.344 0.322 0.172 0.728 1.963 --++- -++-- ---++ +---+ -+--- -+-++ +++-- ---++ ---++ +--+- +-++- ---++ +--++ 1815585. 0.226 0.649 0.233 0.832 2.782 +-++- -++++ --+-- ----+ ++-+- +++++ -++-- +-++- -+-+- ++-+- +++++ ++-+- -++++ 689317. 0.318 0.685 0.225 0.744 2.990 -++++ -+-++ +++-- +-++- -+++- +---- --+++ +-+-+ ---+- +-+-- +++-+ +--+- +---- 1349433. 0.394 0.755 0.069 0.694 3.301 -++-+ -+-+- ---++ +-+++ +-++- +---+ -+--+ ++-+- -++-+ ++--+ ++-+- -++++ ++-++ 455709. 0.338 0.600 -0.060 0.730 2.740 -+-++ +++-- +++-+ --+-- -+-++ +-++- --++- ---+- -++-+ +--+- ++-+- +---- ++-+- 181393. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 906965. 0.310 0.679 0.141 0.755 2.964 --++- -++-- ---++ +---+ -+--- -+-++ +++-- ---++ ---++ +--+- ++++- +--++ +--++ 340521. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1702605. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 124417. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 622085. 0.373 0.721 0.065 0.711 3.165 +-+++ -+-++ -+-+- ++++- ++-++ +-+-+ ---+- -+++- +--+- ----+ +--+- ++--+ -++++ 1013273. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 872061. 0.090 0.930 0.731 1.404 3.623 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 166001. 0.317 0.556 -0.095 0.750 2.584 +---- +++++ ++-+- -++-+ -+--- ---+- +++-+ -++++ -++-- +--++ ---++ -+--+ -+-+- 830005. 0.236 0.182 0.320 0.823 1.517 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 2052873. 0.296 0.808 0.236 0.767 3.387 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- +++-- -++-- -++-- ++--+ +---- 1875757. 0.390 0.824 -0.149 0.702 3.536 --+-+ -++++ +--++ -+-++ -+-++ -+-+- -+--+ -++++ -+-+- -+--+ ----+ +---+ --+++ 990177. 0.285 0.028 -0.012 0.770 1.242 --++- --+++ +-+-+ ---+- +---+ ++++- +---- +--++ +--+- -++-- -+--- -+-++ +---- 756581. 0.314 0.631 0.161 0.753 2.815 --++- -++-- ---++ +---+ -+--- -+-++ +++-- ---++ ---++ +--+- +-++- +--++ +--++ 1685753. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 40157. 0.297 0.809 0.236 0.766 3.392 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- +++-- -++-- -++-- ++--+ +---- 200785. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 469885. 0.295 0.800 0.235 0.768 3.359 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- ++++- -++-- -++-- ++--+ +---- 1518025. 0.247 0.594 0.223 0.805 2.631 --++- -++++ --+-- ----- ++-+- +++++ -++-+ +++++ -+-+- ++-+- +++++ ++-+- --+++ 201889. 0.390 0.799 -0.149 0.702 3.448 --+-+ -++++ +--++ -+-++ -+-++ -+-+- -+--+ -++++ -+-+- -+--+ ----+ +---+ --+++ 1465441. 0.321 0.594 0.113 0.743 2.705 --++- -+++- ---++ +---+ -+--- -+-++ +++-- ---+- ---++ +--+- +-++- ---++ +--++ 252273. 0.297 0.809 0.236 0.766 3.392 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- +++-- -++-- -++-- ++--+ +---- 1135797. 0.256 0.334 0.250 0.799 1.905 --+++ -+--- +-+-- +++++ -+++- --+-- -+++- +--++ +++-+ --++- --+-+ ----- --+-- 1035749. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1261365. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 2017025. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 399017. 0.122 -0.308 0.315 1.187 0.534 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1132181. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1921125. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1757525. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 70301. 0.216 0.464 0.045 0.843 2.216 +-+++ ----- --+-+ +++-+ --+-- --+-+ +--++ +++++ --+-+ +---- +---- +-+++ +--++ 384225. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1298669. 0.090 0.997 0.731 1.412 3.880 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 807597. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1821593. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 946769. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 2053325. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1431645. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1121869. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 1447645. 0.285 0.028 -0.012 0.770 1.242 --++- --+++ +-+-+ ---+- +---+ ++++- +---- +--++ +--+- -++-- -+--- -+-++ +---- 1125493. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1387197. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1940961. 0.122 -0.364 0.315 1.187 0.465 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 139541. 0.123 0.028 0.315 1.184 1.079 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1315557. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 539541. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 333761. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1878017. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 783749. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 701985. 0.311 0.710 0.147 0.754 3.068 --++- -++-- ---++ +---+ -+--- -+-++ +++-- ---++ ---++ +--+- ++++- +--++ +--++ 1292065. 0.295 0.800 0.235 0.768 3.359 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- ++++- -++-- -++-- ++--+ +---- 92485. 0.122 -0.326 0.315 1.186 0.512 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1681421. 0.295 0.801 0.235 0.768 3.361 +-+++ -+--+ +--++ -+++- +++-- +-+-- +++++ -+-+- ++++- -++-- -++-- ++--+ +---- 1323157. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 214973. 0.313 0.706 0.161 0.753 3.054 --++- -++-- ---++ +---+ -+--- -+-++ +++-- ---++ ---++ +--+- +-++- +--++ +--++ 1308801. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 556725. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 726285. 0.124 -0.599 0.315 1.175 0.247* +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 943293. 0.236 0.182 0.320 0.823 1.517 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 2058549. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1412773. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 2060581. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 686473. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 435857. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1182877. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1889069. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1923401. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 727701. 0.333 0.476 0.097 0.735 2.368 --++- -+++- ---++ +---+ -+--- -++++ +++-- --++- -+-++ +--+- +-++- ---++ +--++ 2044209. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1056737. 0.122 -0.308 0.315 1.187 0.534 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 752045. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 752857. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 2068701. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1974321. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 152157. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 246745. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1981097. 0.123 0.028 0.315 1.184 1.079 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 991073. 0.123 0.028 0.315 1.184 1.079 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1954897. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1516877. 0.122 -0.364 0.315 1.187 0.465 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 865945. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 480629. 0.236 0.113 0.320 0.823 1.366 --+++ -+--- +-+-- ++++- -+++- --+-- -++++ ++-++ +++-+ --++- --+-- ----- -++-- 916945. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 712929. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1467493. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 380665. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 305993. 0.122 -0.471 0.315 1.184 0.351 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1868361. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1826773. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 882437. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1801341. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1146701. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 400249. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 534001. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 395469. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 761253. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 916805. 0.122 -0.247 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 1849477. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 538237. 0.216 0.413 0.045 0.843 2.074 +-+++ ----- --+-+ +++-+ --+-- --+-+ +--++ +++++ --+-+ +---- +---- +-+++ +--++ 422185. 0.122 -0.335 0.315 1.186 0.500 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 170761. 0.122 -0.251 0.315 1.186 0.610 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 15553. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 384789. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 2072985. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1672841. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 563281. 0.090 0.997 0.731 1.412 3.880 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1143929. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1890493. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1721625. 0.122 -0.246 0.315 1.186 0.617 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 68865. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 852829. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 1417797. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 74721. 0.090 0.990 0.731 1.412 3.853 -++-+ -+-+- +--+- +-+++ +-+-- +---- +-+-- ++++- --+-+ +-+++ -++-- ++-++ +-+-- 2023973. 0.122 -0.364 0.315 1.187 0.465 +++-- -++-+ ---+- -+--- ----- -+-++ +-+++ +--+- +--+- -+-++ +-++- ----+ +-+++ 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 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 0 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 1 0.260 - 0.280 0 0.280 - 0.300 0 0.300 - 0.320 0 0.320 - 0.340 0 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 4 0.480 - 0.500 0 0.500 - 0.520 6 0.520 - 0.540 3 0.540 - 0.560 0 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 241 256. Phase sets refined - best is code 726285. with CFOM = 0.2469 7.7 seconds CPU time Tangent expanded to 2288 out of 2288 E greater than 1.200 Highest memory used = 9296 / 13150 1.5 seconds CPU time FMAP and GRID set by program FMAP 8 1 -34 GRID -0.806 -1 -1 0.806 1 1 E-Fourier for 04src0422 in C2/c Maximum = 496.59, minimum = -135.40 highest memory used = 32564 / 57823 1.0 seconds CPU time Heavy-atom assignments: x y z s.o.f. Height ZN1 0.2540 0.3114 0.7477 1.0000 496.6 ZN2 0.2444 0.5628 0.7491 1.0000 456.8 Peak list optimization RE = 0.511 for 48 surviving atoms and 2288 E-values Highest memory used = 1979 / 20592 0.4 seconds CPU time E-Fourier for 04src0422 in C2/c Maximum = 435.98, minimum = -201.24 highest memory used = 32580 / 57823 1.0 seconds CPU time Peak list optimization RE = 0.490 for 65 surviving atoms and 2288 E-values Highest memory used = 1995 / 20592 0.3 seconds CPU time E-Fourier for 04src0422 in C2/c Maximum = 432.82, minimum = -177.91 highest memory used = 32580 / 57823 0.9 seconds CPU time Molecule 1 scale 0.715 inches = 1.816 cm per Angstrom ZN1 6 38 45 41 48 46 69 51 18 25 8 23 70 13 ZN2 39 31 30 10 62 5 49 54 53 63 40 9 36 17 73 27 22 20 ZN1 42 47 72 57 21 24 37 6 41 38 45 48 46 69 58 51 25 8 ZN2 Atom Peak x y z SOF Height Distances and Angles ZN1 0. 0.2540 0.3114 0.7477 1.000 1.85 0 5 3.058 0 6 2.054 113.2 0 9 2.186 23.7 104.3 0 17 2.030 65.2 140.4 86.3 0 20 2.059 98.3 103.5 79.2 116.1 0 21 2.765 110.2 72.1 130.2 72.1 150.6 0 22 1.957 96.0 98.8 119.6 45.4 146.1 27.1 0 27 1.981 103.7 125.0 93.3 91.5 29.6 130.5 116.8 0 37 3.412 119.6 81.5 142.2 68.3 136.6 16.4 25.0 114.1 0 40 2.370 62.0 173.4 73.0 34.6 82.1 104.9 77.8 61.5 96.9 0 41 2.828 123.2 65.1 99.5 151.8 40.1 120.7 140.7 60.7 116.2 121.0 0 45 2.318 163.3 81.3 164.7 98.4 85.7 65.0 72.6 72.2 52.0 102.8 69.7 0 46 3.114 147.0 85.7 128.5 117.5 49.6 101.2 108.0 45.4 88.8 100.7 39.2 0 48 3.039 152.2 93.5 144.2 99.5 66.5 84.6 87.1 51.6 70.2 91.9 60.2 0 49 3.535 19.9 99.9 38.1 65.4 116.8 92.4 83.6 123.3 104.3 74.3 132.8 0 53 3.041 70.8 152.0 88.8 13.9 103.3 80.5 53.5 77.7 73.3 24.4 137.9 0 54 3.396 71.6 175.0 79.4 42.3 73.8 108.2 82.0 50.9 97.6 11.3 111.3 0 57 2.949 117.6 101.4 100.0 114.4 21.1 129.7 128.8 23.7 115.6 85.1 37.4 0 62 3.536 51.2 162.4 58.1 46.4 74.3 118.5 91.5 60.6 112.4 16.1 114.4 0 63 2.984 38.6 106.6 61.3 45.4 134.8 72.1 58.8 127.2 81.2 66.8 157.7 0 73 1.553 87.7 150.9 102.3 31.3 92.7 82.0 57.4 64.1 70.3 29.8 121.2 4 8 3.407 165.2 63.5 166.0 107.4 96.4 55.1 71.1 88.9 46.7 119.8 69.7 5 25 3.175 130.2 18.2 117.4 146.3 92.9 74.2 100.9 109.4 78.9 167.6 52.9 6 38 3.545 99.1 45.4 78.0 164.3 62.6 117.3 144.2 90.8 124.4 137.8 36.2 ZN2 0. 0.2444 0.5628 0.7491 1.000 1.88 0 5 2.300 0 8 2.072 102.9 0 9 3.224 21.5 109.0 0 10 3.435 93.9 155.8 93.0 0 13 2.015 105.3 76.9 86.4 115.6 0 17 3.537 54.1 157.0 50.3 42.7 107.9 0 18 3.462 144.9 83.7 123.7 92.6 41.9 115.3 0 23 2.796 130.4 70.5 111.8 111.3 25.4 123.2 20.7 0 25 2.119 171.6 82.0 162.2 79.5 82.5 120.7 41.8 57.6 0 30 3.425 43.9 88.5 65.4 91.7 142.1 73.9 169.7 157.0 130.4 0 31 2.975 81.2 84.3 62.3 115.9 24.2 92.0 65.0 49.6 106.4 121.0 0 39 2.080 84.3 67.6 69.2 132.3 25.2 106.8 66.1 46.9 104.0 117.0 16.7 0 40 2.961 64.4 156.2 51.8 48.0 87.0 21.7 96.0 101.6 113.4 93.9 74.2 0 49 3.074 20.8 99.8 42.0 89.7 125.0 58.6 165.6 149.1 152.3 23.6 101.3 0 51 2.890 140.9 98.3 150.4 58.3 111.4 100.6 69.5 87.6 30.7 105.1 133.8 0 53 3.415 73.5 176.3 67.8 26.4 104.5 19.4 99.6 112.2 101.5 88.3 95.7 0 54 3.208 85.1 152.3 69.9 45.3 75.4 40.2 75.3 84.1 93.8 114.1 70.6 0 62 2.006 83.6 142.0 65.8 56.5 65.4 46.3 71.6 76.9 96.9 118.5 59.4 0 63 3.326 36.1 125.3 49.1 62.6 133.3 35.9 150.8 156.3 135.6 38.0 110.3 0 69 2.973 127.0 87.7 145.4 68.1 127.6 105.3 87.3 102.2 45.6 85.7 151.8 0 70 3.052 109.1 53.5 95.8 136.3 23.5 129.5 47.8 27.2 79.3 130.7 38.3 3 6 3.289 166.5 66.1 166.6 94.5 80.3 136.5 44.9 55.0 15.9 125.3 104.4 7 41 3.542 124.9 74.4 146.0 81.6 126.2 116.2 90.2 101.3 49.3 81.2 149.1 9 45 3.123 114.2 22.0 126.4 133.9 92.3 158.5 84.6 78.3 68.2 85.6 104.4 5 75. 0.2469 0.4639 0.6819 1.000 0.92 0 ZN1 3.058 0 ZN2 2.300 116.0 0 9 1.374 39.7 120.6 0 49 1.232 102.4 117.7 120.4 0 63 1.996 68.7 101.2 106.3 49.7 6 73. 0.2555 0.2267 0.6835 1.000 0.93 0 ZN1 2.054 5 25 1.381 134.2 8 70. 0.1980 0.6434 0.6712 1.000 0.91 0 ZN2 2.072 9 45 1.430 125.2 9 70. 0.2088 0.4030 0.6722 1.000 0.91 0 ZN1 2.186 0 ZN2 3.224 113.6 0 5 1.374 116.6 37.9 10 70. 0.3628 0.4923 0.9104 1.000 3.82 0 ZN2 3.435 0 53 1.567 76.1 13 60. 0.1540 0.5634 0.7370 1.000 1.99 0 ZN2 2.015 0 23 1.304 113.0 0 31 1.405 119.8 127.1 0 39 0.896 81.4 136.4 54.7 0 70 1.447 122.8 60.8 87.8 76.6 17 57. 0.3138 0.3882 0.8186 1.000 2.67 0 ZN1 2.030 0 ZN2 3.537 106.9 0 22 1.539 64.8 153.7 0 40 1.347 86.7 54.3 143.0 0 53 1.176 141.6 74.4 128.3 62.5 0 73 1.070 48.9 113.9 80.4 62.8 94.5 18 55. 0.1625 0.6430 0.8313 1.000 3.31 0 ZN2 3.462 0 23 1.299 49.4 20 53. 0.1613 0.3074 0.7341 1.000 1.95 0 ZN1 2.059 0 27 1.035 71.0 0 41 1.823 93.3 122.9 0 57 1.267 123.1 73.3 71.3 21 52. 0.3793 0.2575 0.8091 1.000 2.33 0 ZN1 2.765 0 22 1.356 41.0 0 24 1.348 162.6 121.5 0 37 1.089 117.8 96.7 57.5 22 52. 0.3467 0.3153 0.8172 1.000 2.55 0 ZN1 1.957 0 17 1.539 69.8 0 21 1.356 111.9 170.2 0 37 1.836 128.2 150.3 36.1 0 73 1.721 49.4 37.8 150.4 131.0 23 52. 0.1418 0.6219 0.7647 1.000 2.42 0 ZN2 2.796 0 13 1.304 41.6 0 18 1.299 109.9 132.1 0 70 1.398 86.7 64.7 162.3 24 51. 0.4440 0.2503 0.8507 1.000 2.73 0 21 1.348 0 37 1.195 50.3 0 47 1.693 98.7 61.8 25 50. 0.2571 0.6520 0.8200 1.000 2.85 0 ZN2 2.119 0 51 1.519 104.0 3 6 1.381 139.1 96.6 27 49. 0.1933 0.3190 0.7879 1.000 2.61 0 ZN1 1.981 0 20 1.035 79.4 0 57 1.386 121.3 61.1 0 73 1.911 47.0 124.3 153.7 30 46. 0.3300 0.5153 0.6616 1.000 0.36 0 ZN2 3.425 0 49 1.374 63.7 31 45. 0.1109 0.5058 0.6992 1.000 1.59 0 ZN2 2.975 0 13 1.405 36.0 0 39 1.149 31.3 39.5 0 70 1.978 73.0 47.0 49.8 36 44. 0.2314 0.3954 0.8907 1.000 3.96 0 40 1.984 0 54 1.194 32.5 37 43. 0.4015 0.2383 0.8650 1.000 3.07 0 ZN1 3.412 0 21 1.089 45.8 0 22 1.836 26.8 47.2 0 24 1.195 115.5 72.2 100.1 0 47 1.543 120.2 122.6 96.0 75.2 38 43. 0.3654 0.7196 0.9084 1.000 3.77 0 51 1.418 0 69 1.756 39.5 39 43. 0.1444 0.5477 0.6926 1.000 1.39 0 ZN2 2.080 0 13 0.896 73.4 0 31 1.149 132.0 85.8 0 70 1.516 115.3 68.2 94.8 40 42. 0.2606 0.4163 0.8183 1.000 2.83 0 ZN1 2.370 0 ZN2 2.961 117.2 0 17 1.347 58.8 104.0 0 36 1.984 112.6 122.5 125.9 0 53 1.317 107.7 98.6 52.4 91.9 0 54 1.169 145.2 91.3 136.4 33.3 85.4 0 62 1.421 136.3 36.6 139.1 86.9 110.4 59.3 0 73 1.281 37.1 146.3 48.0 91.2 78.9 121.6 170.6 41 42. 0.1470 0.2142 0.6970 1.000 1.47 0 ZN1 2.828 0 20 1.823 46.6 0 46 2.010 78.1 76.2 0 57 1.857 74.8 40.3 47.1 12 51 1.957 95.6 136.4 123.0 167.0 13 69 0.975 114.5 158.7 112.9 157.7 22.5 45 41. 0.2763 0.2149 0.8287 1.000 2.94 0 ZN1 2.318 0 46 1.874 95.3 0 48 1.196 116.0 36.1 4 8 1.430 129.1 105.0 107.2 46 41. 0.1896 0.1981 0.8048 1.000 2.88 0 ZN1 3.114 0 41 2.010 62.7 0 45 1.874 47.8 99.6 0 48 1.149 75.6 136.1 37.8 0 57 1.552 69.3 61.2 113.5 116.9 0 58 1.690 123.5 163.6 79.4 48.0 134.3 47 40. 0.4513 0.2846 0.9293 1.000 3.82 0 24 1.693 0 37 1.543 43.0 48 40. 0.2401 0.2082 0.8534 1.000 3.41 0 ZN1 3.039 0 45 1.196 43.3 0 46 1.149 82.9 106.1 0 58 1.256 171.1 136.8 89.2 49 40. 0.2912 0.4614 0.6664 1.000 0.56 0 ZN1 3.535 0 ZN2 3.074 87.0 0 5 1.232 57.7 41.5 0 30 1.374 155.5 92.7 131.9 0 63 1.523 56.7 85.7 92.2 98.8 51 39. 0.3302 0.6577 0.8669 1.000 3.29 0 ZN2 2.890 0 25 1.519 45.3 0 38 1.418 163.4 126.7 0 69 1.120 83.2 106.1 86.7 7 41 1.957 91.9 100.8 74.7 19.5 53 38. 0.3214 0.4231 0.8693 1.000 3.37 0 ZN1 3.041 0 ZN2 3.415 89.7 0 10 1.567 158.5 77.5 0 17 1.176 24.5 86.2 135.5 0 40 1.317 47.9 59.0 131.9 65.1 0 54 1.690 86.8 68.5 104.0 107.9 43.6 0 73 1.651 17.8 101.9 175.6 40.3 49.6 79.6 54 38. 0.2476 0.4405 0.8613 1.000 3.48 0 ZN1 3.396 0 ZN2 3.208 87.3 0 36 1.194 91.4 162.4 0 40 1.169 23.4 67.3 114.3 0 53 1.690 63.4 82.2 112.9 51.0 0 62 1.299 85.3 17.4 145.0 70.1 96.7 57 37. 0.1454 0.2667 0.7720 1.000 2.54 0 ZN1 2.949 0 20 1.267 35.8 0 27 1.386 35.0 45.6 0 41 1.857 67.7 68.4 102.1 0 46 1.552 81.2 114.1 98.4 71.6 0 72 1.378 163.2 127.9 136.0 114.3 115.6 58 36. 0.2282 0.1602 0.8885 1.000 3.95 0 46 1.690 0 48 1.256 42.8 62 35. 0.2277 0.4849 0.8061 1.000 2.75 0 ZN1 3.536 0 ZN2 2.006 107.5 0 40 1.421 27.6 118.5 0 54 1.299 73.2 151.4 50.7 63 35. 0.3386 0.4305 0.7407 1.000 1.47 0 ZN1 2.984 0 ZN2 3.326 92.4 0 5 1.996 72.7 42.7 0 49 1.523 98.0 67.1 38.1 69 32. 0.3498 0.6713 0.8292 1.000 2.69 0 ZN2 2.973 0 38 1.756 127.1 0 51 1.120 74.9 53.7 7 41 0.975 118.4 95.7 138.1 70 31. 0.1044 0.6145 0.6895 1.000 1.47 0 ZN2 3.052 0 13 1.447 33.7 0 23 1.398 66.1 54.5 0 31 1.978 68.7 45.2 90.2 0 39 1.516 38.0 35.1 89.3 35.4 72 31. 0.0867 0.2643 0.7719 1.000 2.73 0 57 1.378 73 31. 0.2810 0.3500 0.8227 1.000 2.83 0 ZN1 1.553 0 17 1.070 99.8 0 22 1.721 73.2 61.8 0 27 1.911 68.9 147.8 134.8 0 40 1.281 113.1 69.2 130.9 87.2 0 53 1.651 143.3 45.3 93.1 132.1 51.5 Atom Code x y z Height Symmetry transformation ZN1 1 0.2460 0.8114 0.7523 1.91 0.5000-X 0.5000+Y 1.5000-Z ZN2 2 0.2556 0.0628 0.7509 1.91 0.5000-X -0.5000+Y 1.5000-Z 6 3 0.2445 0.7267 0.8165 2.83 0.5000-X 0.5000+Y 1.5000-Z 8 4 0.3020 0.1434 0.8288 2.87 0.5000-X -0.5000+Y 1.5000-Z 25 5 0.2429 0.1520 0.6800 0.93 0.5000-X -0.5000+Y 1.5000-Z 38 6 0.1346 0.2196 0.5916 0.00 0.5000-X -0.5000+Y 1.5000-Z 41 7 0.3530 0.7142 0.8030 2.30 0.5000-X 0.5000+Y 1.5000-Z 42 8 0.3288 0.2793 0.6669 0.46 0.5000-X 0.5000-Y 1.0000-Z 45 9 0.2237 0.7149 0.6713 0.82 0.5000-X 0.5000+Y 1.5000-Z 46 10 0.3104 0.6981 0.6952 0.89 0.5000-X 0.5000+Y 1.5000-Z 48 11 0.2599 0.7082 0.6466 0.36 0.5000-X 0.5000+Y 1.5000-Z 51 12 0.1698 0.1577 0.6331 0.49 0.5000-X -0.5000+Y 1.5000-Z 69 13 0.1502 0.1713 0.6708 1.09 0.5000-X -0.5000+Y 1.5000-Z Molecule 2 scale 1.000 inches = 2.540 cm per Angstrom 35 52 19 32 61 43 11 3 60 50 29 28 16 56 7 1 59 65 Atom Peak x y z SOF Height Distances and Angles 1 116. 0.0485 0.3119 0.8804 1.000 1.13 0 7 1.254 0 16 1.952 62.2 0 56 1.252 86.3 42.3 0 59 1.394 105.9 78.9 104.9 0 65 1.823 76.0 137.1 130.8 124.0 3 83. 0.1013 0.0926 0.9442 1.000 1.22 0 11 1.119 0 19 1.753 81.9 0 29 2.004 118.5 146.6 0 32 1.771 64.0 40.2 121.9 0 50 1.118 129.0 145.7 38.3 157.8 0 60 1.801 18.0 98.8 100.6 74.5 113.9 7 70. 0.0976 0.3261 0.9398 1.000 0.46 0 1 1.254 0 16 1.760 78.8 0 28 1.706 99.0 36.5 0 56 1.714 46.8 44.9 52.5 0 65 1.946 65.3 142.8 138.5 99.9 11 65. 0.0621 0.0674 0.8933 1.000 1.88 0 3 1.119 0 19 1.942 63.3 0 32 1.629 77.8 38.5 0 50 2.020 25.5 87.9 101.6 0 60 0.813 136.8 154.6 120.9 114.9 16 57. 0.0712 0.2430 0.9603 1.000 0.00 0 1 1.952 0 7 1.760 39.1 0 28 1.087 92.2 69.0 0 29 1.005 143.5 143.2 74.3 0 56 1.328 39.4 65.7 76.8 104.1 19 55. 0.1220 -0.0003 0.9665 1.000 1.34 0 3 1.753 0 11 1.942 34.8 0 32 1.213 70.7 56.7 0 52 1.861 130.9 153.6 149.7 28 46. 0.1208 0.2381 0.9700 1.000 0.42 0 7 1.706 0 16 1.087 74.4 0 29 1.264 124.3 49.9 0 50 1.609 150.5 97.0 53.2 0 56 1.512 64.0 58.8 83.1 87.2 29 46. 0.0844 0.1906 0.9762 1.000 0.02 0 3 2.004 0 16 1.005 143.6 0 28 1.264 108.3 55.8 0 50 1.322 31.6 122.8 76.9 0 56 1.850 99.5 44.1 54.2 83.7 32 45. 0.0669 0.0099 0.9553 1.000 0.86 0 3 1.771 0 11 1.629 38.2 0 19 1.213 69.1 84.9 0 43 1.992 104.3 83.8 167.7 35 44. 0.2478 -0.0578 1.0298 1.000 1.77 0 52 1.012 43 41. -0.0268 0.0334 0.9158 1.000 0.45 0 32 1.992 0 61 1.863 106.0 50 40. 0.1191 0.1509 0.9545 1.000 1.02 0 3 1.118 0 11 2.020 25.5 0 28 1.609 159.5 143.9 0 29 1.322 110.2 107.2 49.9 52 38. 0.2023 -0.0455 1.0200 1.000 1.37 0 19 1.861 0 35 1.012 152.6 56 37. 0.0647 0.2456 0.8940 1.000 1.28 0 1 1.252 0 7 1.714 46.9 0 16 1.328 98.3 69.4 0 28 1.512 110.1 63.5 44.4 0 29 1.850 130.1 95.2 31.8 42.7 59 36. -0.0045 0.3199 0.8924 1.000 0.21 0 1 1.394 60 36. 0.0271 0.0801 0.8604 1.000 2.09 0 3 1.801 0 11 0.813 25.2 61 36. -0.0712 -0.0284 0.8361 1.000 1.77 0 43 1.863 65 34. 0.0873 0.3884 0.8595 1.000 1.77 0 1 1.823 0 7 1.946 38.7 Molecule 3 scale 1.000 inches = 2.540 cm per Angstrom 66 12 26 15 34 2 68 Atom Peak x y z SOF Height Distances and Angles 2 86. 0.0808 0.5879 0.9452 1.000 0.90 0 12 1.362 0 15 1.024 64.3 0 26 1.092 129.5 111.4 0 34 1.090 127.1 68.1 53.0 0 66 1.505 73.0 38.6 77.4 55.4 0 68 1.170 103.8 61.4 117.7 70.8 92.9 12 61. 0.0474 0.5493 0.8823 1.000 1.04 0 2 1.362 0 15 1.301 45.2 0 66 1.709 57.4 33.5 0 68 1.997 34.7 32.0 63.0 15 58. 0.0904 0.5325 0.9484 1.000 0.04 0 2 1.024 0 12 1.301 70.6 0 26 1.749 35.6 92.4 0 34 1.186 58.6 124.3 32.1 0 66 0.951 99.2 97.6 68.5 71.4 0 68 1.127 65.6 110.4 81.5 69.0 139.7 26 50. 0.1251 0.6205 0.9642 1.000 1.04 0 2 1.092 0 15 1.749 33.1 0 34 0.975 63.4 40.2 0 66 1.655 62.5 32.3 49.4 0 68 1.936 32.3 35.2 37.8 65.3 34 44. 0.1284 0.5748 0.9903 1.000 0.13 0 2 1.090 0 15 1.186 53.3 0 26 0.975 63.6 107.7 0 66 1.260 79.3 45.6 94.7 0 68 1.311 57.4 53.4 115.0 98.7 66 33. 0.1275 0.5336 0.9415 1.000 0.00 0 2 1.505 0 12 1.709 49.7 0 15 0.951 42.2 49.0 0 26 1.655 40.1 82.7 79.3 0 34 1.260 45.4 94.3 63.0 35.9 0 68 1.952 36.8 65.7 21.9 64.3 41.6 68 32. 0.0744 0.5528 0.9880 1.000 0.00 0 2 1.170 0 12 1.997 41.5 0 15 1.127 52.9 37.6 0 26 1.936 30.0 68.8 63.3 0 34 1.311 51.8 80.4 57.6 27.1 0 66 1.952 50.4 51.3 18.4 50.4 39.7 Molecule 4 scale 0.993 inches = 2.523 cm per Angstrom 14 4 44 33 ZN1 42 Atom Peak x y z SOF Height Distances and Angles 4 75. 0.0750 0.1771 0.4372 1.000 0.00 0 14 1.192 0 33 1.118 100.8 14 58. 0.0654 0.1801 0.3762 1.000 0.69 0 4 1.192 0 33 1.781 38.1 0 44 1.781 112.3 91.2 33 44. 0.0806 0.2369 0.4519 1.000 0.48 0 4 1.118 0 14 1.781 41.1 42 42. 0.1712 0.2207 0.3331 1.000 0.69 0 44 1.470 44 41. 0.1316 0.2206 0.3699 1.000 0.66 0 14 1.781 0 42 1.470 146.8 Atom Code x y z Height Symmetry transformation ZN1 1 0.2460 0.1886 0.2523 0.48 0.5000-X 0.5000-Y 1.0000-Z Molecule 5 Atom Peak x y z SOF Height Distances and Angles 55 38. 0.2393 0.8218 0.5258 1.000 Molecule 6 Atom Peak x y z SOF Height Distances and Angles 64 34. 0.2195 0.7022 0.0215 1.000 Molecule 7 Atom Peak x y z SOF Height Distances and Angles 67 33. 0.0317 0.1785 0.2311 1.000 Molecule 8 Atom Peak x y z SOF Height Distances and Angles 71 31. 0.0801 0.8688 0.2695 1.000 0.6 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 04src0422 finished at 16:32:58 Total CPU time: 15.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++