#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010642.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010642_Fobs loop_ _publ_author_name 'Foces-Foces, C.' 'Jagerovic, N.' 'Elguero, J.' _publ_section_title ; Weak C--H···O and C--H···N interactions in nitropyrazoles ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 215 _journal_page_last 218 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_data_source_file na1434IIsup3.hkl _[local]_cod_data_source_block II loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code 1 0 0 1.835 .858 .577 o 1 2 0 0 17.123 13.877 .047 o 1 3 0 0 4.956 4.474 .113 o 1 4 0 0 15.226 16.492 .255 o 1 5 0 0 3.764 3.793 .151 o 1 6 0 0 9.365 9.300 .170 o 1 7 0 0 14.448 14.680 .066 o 1 8 0 0 7.056 7.266 .142 o 1 1 1 0 38.047 38.048 1.684 o 1 2 1 0 13.850 15.413 .199 o 1 3 1 0 5.373 6.042 .047 o 1 4 1 0 20.481 23.673 .057 o 1 5 1 0 8.542 8.867 .095 o 1 6 1 0 1.135 .994 .549 o 1 7 1 0 6.432 6.015 .151 o 1 8 1 0 6.375 6.032 .104 o 1 0 2 0 30.926 30.192 .028 o 1 1 2 0 52.550 53.957 2.355 o 1 2 2 0 13.477 13.812 .284 o 1 3 2 0 5.713 6.512 .057 o 1 4 2 0 14.223 15.865 .113 o 1 5 2 0 11.239 11.823 .066 o 1 6 2 0 3.802 3.610 .274 o 1 7 2 0 6.101 5.306 .170 o 1 8 2 0 2.232 2.425 .880 o 1 1 3 0 5.656 4.006 .076 o 1 2 3 0 17.284 16.443 .255 o 1 3 3 0 1.655 1.482 .208 o 1 4 3 0 2.781 2.483 .180 o 1 5 3 0 7.520 7.000 .142 o 1 6 3 0 3.235 2.863 .274 o 1 7 3 0 6.148 5.328 .236 o 1 0 4 0 18.801 17.709 .038 o 1 1 4 0 13.618 14.605 .066 o 1 2 4 0 9.678 9.449 .057 o 1 3 4 0 10.378 11.077 .066 o 1 4 4 0 1.816 1.504 .388 o 1 5 4 0 4.833 4.286 .189 o 1 6 4 0 1.873 1.568 .586 o 1 7 4 0 2.904 2.651 .322 o 1 1 5 0 5.467 5.804 .085 o 1 2 5 0 3.272 2.518 .161 o 1 3 5 0 5.268 5.233 .113 o 1 4 5 0 10.292 10.285 .246 o 1 5 5 0 3.121 3.008 .303 o 1 6 5 0 5.703 4.633 .189 o 1 7 5 0 1.012 .550 .567 o 1 0 6 0 2.052 3.798 .284 o 1 1 6 0 15.036 15.272 .132 o 1 2 6 0 2.989 2.477 .208 o 1 3 6 0 .851 .487 .473 o 1 4 6 0 6.640 6.384 .123 o 1 5 6 0 1.901 2.353 .700 o 1 6 6 0 5.552 4.566 .199 o 1 7 6 0 .076 .225 .047 < 1 1 7 0 6.025 5.390 .104 o 1 2 7 0 4.370 4.332 .161 o 1 3 7 0 3.840 3.622 .227 o 1 4 7 0 .747 .969 .482 < 1 5 7 0 7.151 6.623 .378 o 1 6 7 0 2.894 2.663 .359 o 1 0 8 0 16.827 18.292 .076 o 1 1 8 0 9.781 10.116 .095 o 1 2 8 0 7.756 7.560 .104 o 1 3 8 0 .946 1.174 .520 o 1 4 8 0 13.548 13.008 .151 o 1 5 8 0 5.921 5.239 .189 o 1 6 8 0 1.523 1.071 .965 < 1 1 9 0 4.058 4.001 .170 o 1 2 9 0 4.568 4.828 .170 o 1 3 9 0 14.742 15.066 .189 o 1 4 9 0 1.721 1.496 .549 o 1 5 9 0 1.021 .778 .567 o 1 0 10 0 4.474 4.506 .265 o 1 1 10 0 13.606 14.638 .123 o 1 2 10 0 4.531 4.670 .218 o 1 3 10 0 5.826 5.996 .227 o 1 4 10 0 2.819 2.916 .284 o 1 1 11 0 .766 .278 .463 o 1 2 11 0 3.727 4.341 .189 o 1 3 11 0 .776 .522 .511 o 1 0 12 0 2.402 3.309 1.135 o 1 1 12 0 2.033 1.880 .700 o 1 -8 1 1 4.521 4.425 .227 o 1 -7 1 1 3.991 3.968 .246 o 1 -6 1 1 .719 .085 .501 < 1 -5 1 1 7.718 7.405 .170 o 1 -4 1 1 13.519 10.954 .104 o 1 -3 1 1 22.472 17.024 .066 o 1 -2 1 1 31.639 23.993 .047 o 1 -1 1 1 1.267 1.505 .331 o 1 0 1 1 37.276 38.938 .019 o 1 1 1 1 33.755 33.847 .019 o 1 2 1 1 22.787 23.675 .038 o 1 3 1 1 5.940 5.546 .113 o 1 4 1 1 2.251 2.394 .331 o 1 5 1 1 10.425 10.687 .095 o 1 6 1 1 9.535 9.907 .113 o 1 7 1 1 6.309 7.001 .142 o 1 -8 2 1 6.886 6.948 .161 o 1 -7 2 1 3.774 3.790 .246 o 1 -6 2 1 .870 .109 .520 < 1 -5 2 1 4.190 4.041 .189 o 1 -4 2 1 4.549 5.109 .151 o 1 -3 2 1 17.181 18.128 .047 o 1 -2 2 1 .880 .507 .473 o 1 -1 2 1 62.595 67.986 .028 o 1 0 2 1 3.670 3.897 .113 o 1 1 2 1 20.585 22.600 .057 o 1 2 2 1 19.048 18.353 .038 o 1 3 2 1 14.534 14.747 .047 o 1 4 2 1 2.620 2.811 .293 o 1 5 2 1 1.513 .565 .643 o 1 6 2 1 10.084 9.952 .123 o 1 7 2 1 .672 .154 .463 < 1 -8 3 1 3.953 3.458 .284 o 1 -7 3 1 6.782 6.347 .161 o 1 -6 3 1 8.674 9.085 .123 o 1 -5 3 1 13.171 15.353 .085 o 1 -4 3 1 16.363 17.671 .057 o 1 -3 3 1 3.906 3.717 .151 o 1 -2 3 1 29.640 29.018 .038 o 1 -1 3 1 2.592 2.457 .265 o 1 0 3 1 21.802 24.426 .028 o 1 1 3 1 3.632 2.702 .132 o 1 2 3 1 30.776 31.101 .038 o 1 3 3 1 17.937 19.073 .047 o 1 4 3 1 10.548 10.321 .095 o 1 5 3 1 9.933 9.642 .123 o 1 6 3 1 5.949 5.281 .208 o 1 7 3 1 4.313 4.092 .236 o 1 -8 4 1 1.797 2.575 .747 o 1 -7 4 1 7.463 6.753 .199 o 1 -6 4 1 5.193 4.741 .227 o 1 -5 4 1 8.532 8.501 .132 o 1 -4 4 1 14.694 14.796 .076 o 1 -3 4 1 6.318 6.083 .132 o 1 -2 4 1 9.375 8.900 .095 o 1 -1 4 1 .832 .072 .463 < 1 0 4 1 2.412 1.940 .170 o 1 1 4 1 8.741 9.522 .066 o 1 2 4 1 16.439 16.907 .047 o 1 3 4 1 11.579 10.767 .076 o 1 4 4 1 10.359 10.310 .104 o 1 5 4 1 11.485 11.494 .132 o 1 6 4 1 1.192 1.346 .662 < 1 7 4 1 1.721 1.463 .634 o 1 -7 5 1 12.525 10.982 .132 o 1 -6 5 1 11.096 10.285 .132 o 1 -5 5 1 1.636 1.798 .700 o 1 -4 5 1 .709 .359 .492 < 1 -3 5 1 15.053 14.045 .085 o 1 -2 5 1 25.322 23.902 .047 o 1 -1 5 1 7.738 7.666 .085 o 1 0 5 1 26.457 30.958 .038 o 1 1 5 1 18.107 18.636 .047 o 1 2 5 1 4.218 4.774 .170 o 1 3 5 1 .653 .094 .445 < 1 4 5 1 12.725 13.047 .104 o 1 5 5 1 12.715 12.181 .123 o 1 6 5 1 15.858 14.328 .113 o 1 7 5 1 .927 .954 .577 < 1 -7 6 1 4.530 3.943 .265 o 1 -6 6 1 7.756 7.555 .180 o 1 -5 6 1 1.003 1.485 .605 < 1 -4 6 1 1.702 .899 .719 o 1 -3 6 1 14.504 13.054 .104 o 1 -2 6 1 17.233 16.980 .076 o 1 -1 6 1 23.286 24.609 .057 o 1 0 6 1 15.227 16.751 .057 o 1 1 6 1 7.283 6.680 .113 o 1 2 6 1 8.191 7.697 .113 o 1 3 6 1 .624 1.091 .454 < 1 4 6 1 9.602 9.833 .132 o 1 5 6 1 8.598 8.111 .170 o 1 6 6 1 1.201 .828 .662 < 1 -7 7 1 4.427 5.507 1.352 o 1 -6 7 1 .709 .349 .482 < 1 -5 7 1 5.893 6.162 .218 o 1 -4 7 1 17.981 17.435 .104 o 1 -3 7 1 8.173 7.610 .151 o 1 -2 7 1 3.859 3.657 .265 o 1 -1 7 1 3.887 4.148 .218 o 1 0 7 1 4.445 4.509 .199 o 1 1 7 1 13.217 13.351 .085 o 1 2 7 1 20.229 20.925 .076 o 1 3 7 1 6.820 7.088 .170 o 1 4 7 1 2.081 2.356 .653 o 1 5 7 1 7.321 6.474 .199 o 1 6 7 1 4.095 3.331 .312 o 1 -6 8 1 3.301 3.643 .255 o 1 -5 8 1 8.078 8.280 .142 o 1 -4 8 1 2.941 2.732 .350 o 1 -3 8 1 8.712 8.595 .151 o 1 -2 8 1 3.064 3.494 .350 o 1 -1 8 1 3.528 3.098 .284 o 1 0 8 1 1.570 1.117 .672 o 1 1 8 1 10.936 10.703 .123 o 1 2 8 1 1.617 1.483 .681 o 1 3 8 1 11.514 12.032 .113 o 1 4 8 1 3.831 4.175 .322 o 1 5 8 1 3.235 2.007 .378 o 1 -5 9 1 1.078 .172 .577 o 1 -4 9 1 .936 .870 .567 < 1 -3 9 1 11.040 11.315 .132 o 1 -2 9 1 7.984 8.353 .170 o 1 -1 9 1 1.012 .175 .605 < 1 0 9 1 7.245 7.257 .180 o 1 1 9 1 11.078 11.095 .132 o 1 2 9 1 .984 1.277 .596 < 1 3 9 1 2.960 2.653 .340 o 1 4 9 1 5.230 4.899 .236 o 1 5 9 1 2.137 2.149 .898 o 1 -4 10 1 1.107 1.425 .596 o 1 -3 10 1 1.116 .599 .615 < 1 -2 10 1 1.494 1.524 .728 o 1 -1 10 1 5.978 6.056 .227 o 1 0 10 1 2.194 2.883 .690 o 1 1 10 1 1.220 .971 .653 o 1 2 10 1 1.211 1.278 .643 o 1 3 10 1 .889 1.326 .577 < 1 4 10 1 2.752 3.011 1.286 o 1 -3 11 1 1.854 1.856 .577 o 1 -2 11 1 2.251 1.759 .596 o 1 -1 11 1 .908 .382 .596 < 1 0 11 1 2.062 1.363 .643 o 1 1 11 1 3.150 3.015 .369 o 1 2 11 1 1.088 .861 .605 < 1 3 11 1 1.192 1.394 .747 < 1 -1 12 1 1.929 2.374 1.097 < 1 0 12 1 2.535 3.003 1.163 o 1 -8 0 2 4.010 3.904 .312 o 1 -7 0 2 4.010 3.576 .359 o 1 -6 0 2 14.560 11.662 .142 o 1 -5 0 2 6.545 3.939 .293 o 1 -4 0 2 1.419 1.115 .785 < 1 -3 0 2 13.688 8.416 .151 o 1 -2 0 2 166.279 166.183 .038 o 1 -1 0 2 19.478 18.039 .038 o 1 0 0 2 29.452 28.694 .028 o 1 1 0 2 20.230 19.730 .038 o 1 2 0 2 12.943 12.351 .057 o 1 3 0 2 3.121 2.823 .236 o 1 4 0 2 13.766 13.687 .076 o 1 5 0 2 13.577 14.200 .095 o 1 6 0 2 13.426 14.095 .095 o 1 7 0 2 1.778 1.473 .473 o 1 -8 1 2 3.093 2.637 .340 o 1 -7 1 2 4.833 4.688 .236 o 1 -6 1 2 12.801 12.896 .113 o 1 -5 1 2 3.102 2.278 .350 o 1 -4 1 2 10.671 9.408 .104 o 1 -3 1 2 27.021 22.342 .057 o 1 -2 1 2 31.527 31.494 .038 o 1 -1 1 2 40.331 35.760 .038 o 1 0 1 2 13.810 13.124 .047 o 1 1 1 2 4.786 3.870 .095 o 1 2 1 2 29.003 31.298 .038 o 1 3 1 2 17.962 17.471 .047 o 1 4 1 2 2.705 2.941 .322 o 1 5 1 2 12.422 12.071 .104 o 1 6 1 2 6.356 6.569 .161 o 1 7 1 2 1.154 1.045 .558 o 1 -8 2 2 3.670 3.452 .312 o 1 -7 2 2 5.666 5.925 .199 o 1 -6 2 2 5.959 6.568 .170 o 1 -5 2 2 .984 1.088 .539 o 1 -4 2 2 6.214 6.195 .132 o 1 -3 2 2 18.603 19.450 .047 o 1 -2 2 2 16.717 16.127 .047 o 1 -1 2 2 60.139 61.522 .038 o 1 0 2 2 12.065 11.990 .057 o 1 1 2 2 8.240 8.583 .066 o 1 2 2 2 23.284 25.507 .038 o 1 3 2 2 14.090 15.453 .066 o 1 4 2 2 4.928 4.727 .189 o 1 5 2 2 4.966 4.932 .218 o 1 6 2 2 3.575 3.966 .255 o 1 7 2 2 .898 .891 .501 < 1 -8 3 2 2.809 2.524 .435 o 1 -7 3 2 1.475 2.288 .709 o 1 -6 3 2 3.774 3.470 .246 o 1 -5 3 2 3.150 2.993 .265 o 1 -4 3 2 10.974 10.980 .085 o 1 -3 3 2 10.909 11.874 .085 o 1 -2 3 2 4.058 4.288 .180 o 1 -1 3 2 13.248 12.836 .057 o 1 0 3 2 8.041 7.864 .076 o 1 1 3 2 2.459 2.478 .189 o 1 2 3 2 2.147 2.292 .227 o 1 3 3 2 12.830 13.566 .066 o 1 4 3 2 4.105 4.408 .218 o 1 5 3 2 6.517 6.433 .170 o 1 6 3 2 3.736 3.830 .246 o 1 7 3 2 2.989 3.933 1.409 o 1 -8 4 2 3.320 2.771 .378 o 1 -7 4 2 1.750 1.553 .747 o 1 -6 4 2 1.825 1.552 .681 o 1 -5 4 2 4.313 5.159 .255 o 1 -4 4 2 2.856 2.241 .350 o 1 -3 4 2 4.871 4.533 .189 o 1 -2 4 2 16.201 15.031 .057 o 1 -1 4 2 13.096 13.230 .066 o 1 0 4 2 7.123 8.538 .085 o 1 1 4 2 12.574 13.018 .057 o 1 2 4 2 7.018 7.055 .095 o 1 3 4 2 10.974 11.775 .076 o 1 4 4 2 2.733 2.473 .331 o 1 5 4 2 1.031 2.050 .567 < 1 6 4 2 .861 .207 .520 < 1 -7 5 2 1.116 .830 .672 < 1 -6 5 2 7.605 7.323 .208 o 1 -5 5 2 7.151 6.507 .218 o 1 -4 5 2 1.201 .923 .662 < 1 -3 5 2 3.537 3.191 .312 o 1 -2 5 2 .634 .487 .435 < 1 -1 5 2 3.329 3.458 .189 o 1 0 5 2 7.000 6.888 .085 o 1 1 5 2 1.069 1.336 .520 o 1 2 5 2 8.712 8.324 .095 o 1 3 5 2 1.778 2.532 .549 o 1 4 5 2 6.158 6.538 .170 o 1 5 5 2 1.617 2.237 .690 o 1 6 5 2 1.882 1.833 .586 o 1 -7 6 2 1.352 .567 .719 o 1 -6 6 2 4.370 4.234 .322 o 1 -5 6 2 1.173 1.190 .653 o 1 -4 6 2 1.258 1.165 .672 o 1 -3 6 2 10.699 10.777 .113 o 1 -2 6 2 .870 1.871 .520 < 1 -1 6 2 12.594 14.279 .066 o 1 0 6 2 4.616 4.865 .161 o 1 1 6 2 2.818 2.350 .274 o 1 2 6 2 8.958 9.354 .104 o 1 3 6 2 4.862 5.320 .189 o 1 4 6 2 5.287 5.675 .199 o 1 5 6 2 .955 .313 .577 < 1 6 6 2 1.182 .878 .634 o 1 -7 7 2 3.528 4.387 1.220 o 1 -6 7 2 1.116 .695 .615 < 1 -5 7 2 2.837 2.720 .359 o 1 -4 7 2 2.015 2.112 .634 o 1 -3 7 2 1.107 1.903 .615 o 1 -2 7 2 1.050 1.824 .586 < 1 -1 7 2 8.163 8.703 .113 o 1 0 7 2 3.414 3.539 .265 o 1 1 7 2 1.220 1.358 .653 o 1 2 7 2 5.703 5.491 .189 o 1 3 7 2 6.782 7.474 .161 o 1 4 7 2 1.769 2.125 .662 o 1 5 7 2 6.716 6.469 .189 o 1 -6 8 2 6.328 6.767 .170 o 1 -5 8 2 2.771 3.314 .359 o 1 -4 8 2 4.417 4.452 .265 o 1 -3 8 2 6.829 7.487 .170 o 1 -2 8 2 15.188 16.221 .104 o 1 -1 8 2 9.270 9.404 .151 o 1 0 8 2 10.765 10.650 .132 o 1 1 8 2 7.198 6.932 .180 o 1 2 8 2 17.195 17.292 .085 o 1 3 8 2 7.350 7.465 .170 o 1 4 8 2 .870 .407 .558 < 1 5 8 2 2.771 2.043 .407 o 1 -5 9 2 8.618 10.134 .142 o 1 -4 9 2 4.776 4.998 .236 o 1 -3 9 2 5.429 5.383 .227 o 1 -2 9 2 1.021 .161 .615 < 1 -1 9 2 .936 .208 .615 < 1 0 9 2 3.490 3.577 .369 o 1 1 9 2 17.497 16.641 .104 o 1 2 9 2 .804 .121 .539 < 1 3 9 2 1.230 1.281 .653 o 1 4 9 2 1.267 1.092 .672 o 1 -5 10 2 4.341 5.564 1.627 o 1 -4 10 2 1.977 2.421 .615 o 1 -3 10 2 10.699 10.755 .142 o 1 -2 10 2 4.937 4.469 .284 o 1 -1 10 2 16.029 14.873 .123 o 1 0 10 2 6.980 6.231 .208 o 1 1 10 2 4.294 3.731 .293 o 1 2 10 2 2.535 2.751 .549 o 1 3 10 2 5.287 4.727 .246 o 1 -3 11 2 1.163 .685 .643 < 1 -2 11 2 1.570 1.350 .757 o 1 -1 11 2 .974 .764 .634 < 1 0 11 2 3.216 3.455 .426 o 1 1 11 2 1.277 .608 .690 o 1 2 11 2 4.218 3.777 .303 o 1 -8 1 3 2.270 1.862 .709 o 1 -7 1 3 3.906 4.493 .331 o 1 -6 1 3 5.164 5.629 .255 o 1 -5 1 3 4.531 4.940 .246 o 1 -4 1 3 10.330 9.386 .113 o 1 -3 1 3 2.771 2.998 .303 o 1 -2 1 3 31.194 30.631 .047 o 1 -1 1 3 30.082 30.684 .028 o 1 0 1 3 26.481 28.919 .038 o 1 1 1 3 3.660 4.590 .132 o 1 2 1 3 1.967 .689 .255 o 1 3 1 3 13.596 14.074 .076 o 1 4 1 3 16.985 15.887 .085 o 1 5 1 3 12.232 11.760 .113 o 1 6 1 3 3.254 2.776 .274 o 1 -8 2 3 1.192 .741 .672 o 1 -7 2 3 .757 .921 .520 < 1 -6 2 3 1.570 1.371 .672 o 1 -5 2 3 7.624 8.041 .132 o 1 -4 2 3 3.159 3.400 .274 o 1 -3 2 3 34.533 37.563 .047 o 1 -2 2 3 1.021 .307 .549 o 1 -1 2 3 10.577 9.982 .076 o 1 0 2 3 20.100 19.436 .038 o 1 1 2 3 17.105 18.875 .038 o 1 2 2 3 5.855 7.349 .104 o 1 3 2 3 7.179 7.066 .113 o 1 4 2 3 10.377 10.142 .113 o 1 5 2 3 3.774 3.711 .284 o 1 6 2 3 1.324 1.707 .643 o 1 -8 3 3 7.018 6.675 .236 o 1 -7 3 3 8.798 9.973 .161 o 1 -6 3 3 5.278 5.484 .208 o 1 -5 3 3 1.977 2.613 .624 o 1 -4 3 3 14.288 14.833 .085 o 1 -3 3 3 3.566 3.714 .265 o 1 -2 3 3 3.821 4.404 .218 o 1 -1 3 3 9.450 9.135 .076 o 1 0 3 3 27.451 27.711 .038 o 1 1 3 3 12.954 14.116 .057 o 1 2 3 3 9.923 9.695 .076 o 1 3 3 3 9.441 9.857 .104 o 1 4 3 3 6.895 6.826 .170 o 1 5 3 3 6.971 6.508 .180 o 1 6 3 3 .747 .559 .501 < 1 -8 4 3 1.854 1.517 .794 o 1 -7 4 3 5.552 5.735 .255 o 1 -6 4 3 8.513 8.767 .161 o 1 -5 4 3 3.017 2.933 .407 o 1 -4 4 3 12.800 12.100 .113 o 1 -3 4 3 3.187 1.274 .340 o 1 -2 4 3 6.129 5.658 .161 o 1 -1 4 3 8.797 8.391 .085 o 1 0 4 3 9.791 10.158 .076 o 1 1 4 3 12.516 11.688 .066 o 1 2 4 3 13.360 14.018 .076 o 1 3 4 3 13.805 14.345 .085 o 1 4 4 3 2.771 2.764 .388 o 1 5 4 3 .757 .424 .520 < 1 6 4 3 6.252 5.084 .170 o 1 -8 5 3 5.467 6.796 1.769 o 1 -7 5 3 2.346 2.976 .738 o 1 -6 5 3 .974 .434 .634 < 1 -5 5 3 6.053 5.686 .255 o 1 -4 5 3 14.333 12.868 .123 o 1 -3 5 3 14.126 13.346 .113 o 1 -2 5 3 23.510 23.373 .066 o 1 -1 5 3 13.416 13.589 .076 o 1 0 5 3 9.621 10.386 .095 o 1 1 5 3 1.201 .249 .586 o 1 2 5 3 11.210 11.130 .104 o 1 3 5 3 10.548 10.595 .123 o 1 4 5 3 20.321 19.171 .085 o 1 5 5 3 .889 .011 .577 < 1 6 5 3 .104 .110 .047 < 1 -7 6 3 1.381 1.577 .747 o 1 -6 6 3 2.431 2.075 .766 o 1 -5 6 3 13.273 12.243 .161 o 1 -4 6 3 11.768 11.141 .170 o 1 -3 6 3 11.806 10.889 .132 o 1 -2 6 3 7.501 7.670 .151 o 1 -1 6 3 .917 .922 .549 < 1 0 6 3 12.517 12.320 .085 o 1 1 6 3 5.089 5.282 .208 o 1 2 6 3 10.198 10.368 .132 o 1 3 6 3 11.286 11.316 .123 o 1 4 6 3 3.632 3.395 .340 o 1 5 6 3 5.505 5.017 .227 o 1 -7 7 3 3.935 4.053 .350 o 1 -6 7 3 11.598 11.221 .151 o 1 -5 7 3 1.967 .327 .842 o 1 -4 7 3 2.128 2.350 .785 o 1 -3 7 3 8.116 8.349 .170 o 1 -2 7 3 3.187 3.186 .340 o 1 -1 7 3 10.993 11.976 .113 o 1 0 7 3 16.760 17.763 .085 o 1 1 7 3 4.862 4.996 .255 o 1 2 7 3 6.337 5.862 .199 o 1 3 7 3 6.214 5.912 .189 o 1 4 7 3 4.757 4.429 .246 o 1 5 7 3 .095 .448 .047 < 1 -6 8 3 3.499 3.614 .378 o 1 -5 8 3 5.022 5.315 .255 o 1 -4 8 3 5.978 6.572 .199 o 1 -3 8 3 2.762 2.542 .350 o 1 -2 8 3 3.083 2.858 .331 o 1 -1 8 3 9.185 9.456 .142 o 1 0 8 3 1.050 .568 .634 < 1 1 8 3 13.151 12.571 .123 o 1 2 8 3 2.573 2.643 .558 o 1 3 8 3 2.885 2.545 .397 o 1 4 8 3 1.248 1.792 .672 o 1 -5 9 3 7.057 8.220 .170 o 1 -4 9 3 4.899 5.300 .227 o 1 -3 9 3 1.258 1.066 .672 o 1 -2 9 3 3.518 3.218 .340 o 1 -1 9 3 7.454 7.221 .199 o 1 0 9 3 1.258 .605 .700 < 1 1 9 3 4.701 4.657 .293 o 1 2 9 3 5.202 5.231 .255 o 1 3 9 3 4.635 4.221 .265 o 1 -5 10 3 1.674 2.293 1.144 < 1 -4 10 3 .662 .306 .482 < 1 -3 10 3 5.108 5.083 .265 o 1 -2 10 3 3.840 3.128 .369 o 1 -1 10 3 1.835 1.039 .785 o 1 0 10 3 .917 .050 .615 < 1 1 10 3 2.204 2.046 .690 o 1 2 10 3 6.025 5.450 .218 o 1 -3 11 3 1.059 .764 .634 < 1 -2 11 3 1.248 .773 .700 < 1 -1 11 3 4.190 3.459 .350 o 1 0 11 3 1.788 1.764 .766 o 1 1 11 3 .757 .785 .501 < 1 -8 0 4 6.460 6.490 .312 o 1 -7 0 4 2.629 3.210 .813 o 1 -6 0 4 2.497 2.306 .785 o 1 -5 0 4 4.852 4.467 .340 o 1 -4 0 4 65.414 62.261 .066 o 1 -3 0 4 22.277 21.066 .066 o 1 -2 0 4 26.629 25.712 .057 o 1 -1 0 4 13.058 14.032 .066 o 1 0 0 4 1.239 1.757 .530 o 1 1 0 4 1.031 .215 .492 o 1 2 0 4 12.707 13.786 .076 o 1 3 0 4 9.005 8.522 .132 o 1 4 0 4 21.355 20.324 .076 o 1 5 0 4 3.509 2.669 .284 o 1 6 0 4 .426 .051 .255 < 1 -8 1 4 7.255 7.083 .246 o 1 -7 1 4 1.371 1.013 .728 o 1 -6 1 4 1.343 1.153 .719 o 1 -5 1 4 10.169 10.339 .142 o 1 -4 1 4 24.851 25.508 .076 o 1 -3 1 4 18.815 17.566 .076 o 1 -2 1 4 7.889 6.817 .123 o 1 -1 1 4 .681 1.406 .435 < 1 0 1 4 17.870 18.477 .057 o 1 1 1 4 21.371 23.348 .047 o 1 2 1 4 6.848 6.740 .104 o 1 3 1 4 14.950 14.475 .085 o 1 4 1 4 4.540 4.549 .255 o 1 5 1 4 1.040 .422 .567 < 1 6 1 4 3.566 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8 7 1.731 1.359 .738 o 1 -6 0 8 3.802 4.565 1.003 o 1 -5 0 8 1.258 .772 .870 < 1 -4 0 8 2.043 .898 1.107 o 1 -3 0 8 6.053 6.118 .463 o 1 -2 0 8 6.176 5.947 .407 o 1 -1 0 8 1.409 1.451 .776 o 1 0 0 8 13.617 16.121 .142 o 1 2 0 8 3.339 3.567 1.447 o 1 -6 1 8 1.523 .705 .927 < 1 -5 1 8 1.381 .818 .898 < 1 -4 1 8 1.542 .328 .917 < 1 -3 1 8 11.466 11.070 .274 o 1 -2 1 8 8.078 7.771 .340 o 1 -1 1 8 4.303 4.041 .435 o 1 0 1 8 1.343 1.666 .728 o 1 2 1 8 3.206 3.440 1.381 o 1 -5 2 8 1.684 1.115 .927 < 1 -4 2 8 8.617 8.050 .331 o 1 -3 2 8 2.194 1.748 1.050 o 1 -2 2 8 4.048 3.517 .558 o 1 -1 2 8 2.090 2.104 .898 o 1 0 2 8 1.731 1.976 .738 o 1 -7 3 8 5.723 8.236 2.724 o 1 -5 3 8 3.187 3.310 .842 o 1 -4 3 8 1.144 .160 .766 < 1 -3 3 8 5.599 4.724 .445 o 1 -2 3 8 8.513 7.820 .293 o 1 -1 3 8 6.763 6.775 .312 o 1 1 3 8 .955 .234 .577 < 1 -4 4 8 1.636 1.071 .898 < 1 -3 4 8 6.091 4.727 .388 o 1 -2 4 8 1.192 .379 .766 < 1 -1 4 8 1.192 .336 .719 < 1 1 4 8 2.856 3.354 .397 o 1 -6 5 8 .218 .234 .132 < 1 -5 5 8 3.499 3.473 .492 o 1 -4 5 8 1.561 .571 .861 o 1 -3 5 8 8.390 7.817 .293 o 1 -2 5 8 2.913 2.130 .766 o 1 -1 5 8 1.277 .827 .719 < 1 0 5 8 1.154 1.654 .643 < 1 -5 6 8 2.298 2.514 .861 o 1 -4 6 8 8.305 8.408 .246 o 1 -3 6 8 1.542 .806 .823 o 1 -2 6 8 2.421 2.428 .757 o 1 -1 6 8 1.561 1.637 .747 o 1 0 6 8 1.579 1.652 .889 < 1 -4 7 8 4.095 4.910 1.570 o 1 -3 7 8 2.837 3.283 1.296 o 1 -2 7 8 4.058 4.801 1.617 o 1 -4 1 9 1.882 1.735 1.012 o 1 -3 1 9 1.352 .043 .880 < 1 -4 2 9 1.182 1.096 .794 < 1 -3 2 9 1.684 1.487 .936 < 1 -2 2 9 5.524 4.910 .435 o 1 0 2 9 2.015 2.247 1.362 < 1 -6 3 9 3.112 4.046 1.277 o 1 -5 4 9 4.956 6.566 2.242 o 1 -1 4 9 1.816 2.415 1.116 < 1 -4 5 9 1.182 1.481 .728 < 1 -3 5 9 1.513 1.948 .917 < 1 -2 5 9 5.344 7.173 2.109 o 1 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? .287903