#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:30:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180711 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/29/2002947.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_2002947_Fobs loop_ _publ_author_name 'Infantes, Lourdes' 'Foces-Foces, Concepci\'on' 'Elguero, Jose' _publ_section_title ; 3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 441 _journal_page_last 447 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.00000 _cell_angle_beta 90.696(9) _cell_angle_gamma 90.00000 _cell_length_a 14.1911(9) _cell_length_b 8.2520(6) _cell_length_c 16.738(2) _exptl_crystal_F_000 720 _cod_data_source_file bm0017IIsup3.hkl _cod_data_source_block II _cod_original_sg_symbol_H-M 'I 2/a' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,+y,-z -x,-y,-z 1/2+x,-y,+z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z +x,1/2-y,1/2+z 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 2 0 0 13.832 16.515 .103 o 1 4 0 0 25.101 27.384 .148 o 1 6 0 0 26.101 26.668 .187 o 1 8 0 0 2.714 2.741 .851 o 1 10 0 0 22.719 21.311 .284 o 1 12 0 0 19.595 21.268 .324 o 1 14 0 0 1.630 .009 .903 < 1 16 0 0 9.788 9.594 .308 o 1 1 1 0 7.541 6.817 .112 o 1 3 1 0 160.122 157.485 1.706 o 1 5 1 0 19.685 23.312 .200 o 1 7 1 0 43.232 41.689 .194 o 1 9 1 0 20.196 20.361 .190 o 1 11 1 0 4.872 4.093 .413 o 1 13 1 0 7.889 7.724 .389 o 1 15 1 0 7.837 7.864 .359 o 1 0 2 0 88.079 92.123 .129 o 1 2 2 0 11.182 10.760 .579 o 1 4 2 0 16.795 18.161 .145 o 1 6 2 0 97.479 100.819 .422 o 1 8 2 0 10.981 10.174 .262 o 1 10 2 0 16.790 16.272 .305 o 1 12 2 0 4.570 5.447 .437 o 1 14 2 0 3.501 3.371 .923 o 1 16 2 0 1.867 1.835 1.034 o 1 1 3 0 19.056 18.633 .127 o 1 3 3 0 1.556 .640 .663 < 1 5 3 0 9.320 8.440 .229 o 1 7 3 0 15.792 16.173 .188 o 1 9 3 0 20.367 18.999 .603 o 1 11 3 0 23.390 23.673 .580 o 1 13 3 0 15.827 15.995 .231 o 1 15 3 0 .917 1.652 .595 < 1 0 4 0 100.701 104.137 .198 o 1 2 4 0 41.186 40.228 .486 o 1 4 4 0 4.166 1.505 .337 o 1 6 4 0 4.876 5.441 .506 o 1 8 4 0 6.948 5.537 .312 o 1 10 4 0 24.507 24.587 .393 o 1 12 4 0 12.422 11.525 .252 o 1 14 4 0 7.934 7.891 .250 o 1 1 5 0 8.182 7.767 .232 o 1 3 5 0 23.507 22.789 .457 o 1 5 5 0 24.641 24.151 .199 o 1 7 5 0 9.573 9.271 .433 o 1 9 5 0 .615 1.258 .461 < 1 11 5 0 .759 .325 .537 < 1 13 5 0 5.227 5.544 .313 o 1 0 6 0 16.442 14.820 .303 o 1 2 6 0 13.610 13.371 .231 o 1 4 6 0 10.465 11.541 .260 o 1 6 6 0 19.110 20.807 .234 o 1 8 6 0 1.411 1.167 .782 < 1 10 6 0 .747 .850 .528 < 1 12 6 0 5.738 5.005 .363 o 1 1 7 0 26.169 25.837 .267 o 1 3 7 0 1.456 4.588 .806 < 1 5 7 0 26.083 26.092 .229 o 1 7 7 0 3.783 3.488 .471 o 1 9 7 0 10.445 10.393 .244 o 1 11 7 0 .621 .301 .439 < 1 0 8 0 11.329 10.379 .361 o 1 2 8 0 19.311 19.435 .232 o 1 4 8 0 5.142 4.993 .386 o 1 6 8 0 5.298 5.575 .344 o 1 8 8 0 .530 .313 .390 < 1 1 9 0 1.207 .106 .724 < 1 3 9 0 4.309 4.728 .400 o 1 5 9 0 .793 .861 .561 < 1 -16 1 1 7.641 7.818 .340 o 1 -14 1 1 15.372 15.185 .341 o 1 -12 1 1 18.331 17.726 .336 o 1 -10 1 1 13.063 12.889 .322 o 1 -8 1 1 7.533 5.774 .338 o 1 -6 1 1 18.663 21.861 .202 o 1 -4 1 1 25.223 28.174 .158 o 1 -2 1 1 10.331 11.809 .136 o 1 0 1 1 8.784 9.900 .111 o 1 2 1 1 91.111 92.249 .114 o 1 4 1 1 18.595 21.216 .166 o 1 6 1 1 16.880 16.664 .205 o 1 8 1 1 12.708 13.584 .268 o 1 10 1 1 4.587 3.592 .532 o 1 12 1 1 27.501 27.732 .319 o 1 14 1 1 4.991 5.589 .560 o 1 16 1 1 5.374 5.081 .379 o 1 -15 2 1 5.078 5.187 .469 o 1 -13 2 1 2.517 2.408 1.072 < 1 -11 2 1 17.586 17.087 .329 o 1 -9 2 1 1.103 .756 .743 < 1 -7 2 1 4.354 5.545 .431 o 1 -5 2 1 12.613 15.704 .216 o 1 -3 2 1 16.228 15.661 .172 o 1 -1 2 1 117.250 119.017 .133 o 1 1 2 1 62.855 64.156 .136 o 1 3 2 1 12.520 12.479 .187 o 1 5 2 1 29.966 25.974 .190 o 1 7 2 1 27.257 26.728 .228 o 1 9 2 1 7.869 5.357 .385 o 1 11 2 1 2.525 .999 1.076 < 1 13 2 1 3.017 3.082 .945 o 1 15 2 1 15.284 15.424 .303 o 1 -14 3 1 11.079 10.293 .337 o 1 -12 3 1 6.534 6.749 .463 o 1 -10 3 1 5.718 7.160 .517 o 1 -8 3 1 4.265 .778 .553 o 1 -6 3 1 34.849 37.229 .226 o 1 -4 3 1 21.981 22.690 .204 o 1 -2 3 1 12.548 14.621 .203 o 1 0 3 1 4.843 5.553 .336 o 1 2 3 1 24.716 24.705 .182 o 1 4 3 1 38.039 38.972 .196 o 1 6 3 1 11.215 11.180 .274 o 1 8 3 1 13.720 13.491 .296 o 1 10 3 1 11.867 10.770 .356 o 1 12 3 1 5.061 4.764 .530 o 1 14 3 1 7.451 6.749 .387 o 1 -15 4 1 1.698 1.694 .822 < 1 -13 4 1 8.222 7.500 .404 o 1 -11 4 1 1.698 1.861 .941 < 1 -9 4 1 32.639 31.497 .303 o 1 -7 4 1 11.041 12.022 .329 o 1 -5 4 1 24.346 23.219 .244 o 1 -3 4 1 6.474 6.404 .346 o 1 -1 4 1 12.337 13.539 .236 o 1 1 4 1 11.807 12.212 .248 o 1 3 4 1 28.207 29.813 .223 o 1 5 4 1 22.807 21.322 .249 o 1 7 4 1 12.453 12.478 .313 o 1 9 4 1 6.307 6.837 .492 o 1 11 4 1 1.616 1.152 .895 < 1 13 4 1 5.887 6.685 .461 o 1 15 4 1 2.467 3.668 .773 o 1 -14 5 1 1.313 2.345 .727 < 1 -12 5 1 10.200 9.960 .357 o 1 -10 5 1 1.152 1.145 .775 < 1 -8 5 1 10.744 10.315 .399 o 1 -6 5 1 11.358 11.468 .346 o 1 -4 5 1 12.256 12.471 .313 o 1 -2 5 1 15.162 13.842 .277 o 1 0 5 1 14.613 16.005 .273 o 1 2 5 1 9.370 9.523 .325 o 1 4 5 1 9.887 10.776 .333 o 1 6 5 1 19.027 18.942 .300 o 1 8 5 1 1.522 5.523 .913 < 1 10 5 1 22.424 22.708 .327 o 1 12 5 1 6.705 6.556 .415 o 1 14 5 1 9.287 8.827 .280 o 1 -13 6 1 2.885 2.946 .623 o 1 -11 6 1 .991 .370 .681 < 1 -9 6 1 22.973 24.222 .327 o 1 -7 6 1 9.780 10.490 .420 o 1 -5 6 1 8.351 9.211 .441 o 1 -3 6 1 31.177 30.748 .294 o 1 -1 6 1 10.944 9.731 .363 o 1 1 6 1 7.116 7.086 .425 o 1 3 6 1 1.851 2.147 .993 < 1 5 6 1 1.853 .075 .994 < 1 7 6 1 17.721 16.954 .340 o 1 9 6 1 2.040 1.505 .988 < 1 11 6 1 1.309 2.405 .786 < 1 13 6 1 13.370 13.980 .254 o 1 -10 7 1 6.854 6.920 .371 o 1 -8 7 1 9.022 9.737 .376 o 1 -6 7 1 13.623 14.240 .351 o 1 -4 7 1 2.459 1.308 1.047 < 1 -2 7 1 6.460 5.702 .485 o 1 0 7 1 11.855 11.482 .362 o 1 2 7 1 1.909 .342 1.024 < 1 4 7 1 .944 1.546 .668 < 1 6 7 1 3.031 1.512 .950 o 1 8 7 1 3.143 3.285 .828 o 1 10 7 1 13.129 12.622 .292 o 1 -9 8 1 15.114 15.427 .257 o 1 -7 8 1 5.628 5.768 .426 o 1 -5 8 1 10.713 10.698 .354 o 1 -3 8 1 8.401 8.844 .403 o 1 -1 8 1 1.252 1.491 .812 < 1 1 8 1 1.513 3.350 .908 < 1 3 8 1 11.017 11.018 .370 o 1 5 8 1 5.059 4.843 .507 o 1 7 8 1 6.144 5.913 .391 o 1 9 8 1 1.007 1.850 .653 < 1 -6 9 1 15.094 15.254 .246 o 1 -4 9 1 1.771 1.176 .858 < 1 -2 9 1 6.950 7.733 .367 o 1 0 9 1 7.968 7.993 .353 o 1 2 9 1 5.381 4.856 .413 o 1 4 9 1 13.844 13.800 .277 o 1 6 9 1 2.142 2.691 .796 < 1 -16 0 2 8.240 7.907 .322 o 1 -14 0 2 4.166 4.265 .600 o 1 -12 0 2 3.184 2.927 .998 o 1 -10 0 2 30.050 29.803 .280 o 1 -8 0 2 1.103 3.053 .716 < 1 -6 0 2 61.100 61.236 .186 o 1 -4 0 2 244.228 259.699 .146 o 1 -2 0 2 192.178 206.908 .110 o 1 0 0 2 4.985 5.882 .129 o 1 2 0 2 19.320 21.187 .118 o 1 4 0 2 70.917 76.822 .148 o 1 6 0 2 15.432 16.258 .207 o 1 8 0 2 74.796 77.580 .227 o 1 10 0 2 .817 .888 .581 < 1 12 0 2 17.557 17.578 .339 o 1 14 0 2 22.159 22.160 .323 o 1 16 0 2 5.932 5.749 .351 o 1 -15 1 2 1.167 1.420 .758 < 1 -13 1 2 3.224 3.382 1.011 o 1 -11 1 2 2.825 1.241 1.050 < 1 -9 1 2 23.874 23.316 .268 o 1 -7 1 2 48.470 50.051 .212 o 1 -5 1 2 19.855 22.053 .185 o 1 -3 1 2 63.912 65.437 .138 o 1 -1 1 2 2.352 1.914 .316 o 1 1 1 2 195.494 191.939 .111 o 1 3 1 2 3.333 3.927 .386 o 1 5 1 2 18.675 21.814 .188 o 1 7 1 2 10.278 11.341 .260 o 1 9 1 2 23.945 23.489 .267 o 1 11 1 2 16.763 16.419 .324 o 1 13 1 2 12.829 13.390 .358 o 1 15 1 2 6.517 6.595 .404 o 1 -16 2 2 1.167 1.849 .700 < 1 -14 2 2 3.432 4.683 .904 o 1 -12 2 2 6.663 6.206 .482 o 1 -10 2 2 33.305 34.933 .292 o 1 -8 2 2 22.957 21.892 .255 o 1 -6 2 2 30.789 29.162 .213 o 1 -4 2 2 1.645 1.664 .796 < 1 -2 2 2 44.252 47.801 .149 o 1 0 2 2 27.372 28.430 .143 o 1 2 2 2 262.717 257.452 .147 o 1 4 2 2 4.144 4.892 .393 o 1 6 2 2 10.374 10.998 .261 o 1 8 2 2 21.064 22.545 .256 o 1 10 2 2 5.066 5.624 .539 o 1 12 2 2 17.833 18.090 .339 o 1 14 2 2 1.836 4.169 .985 < 1 16 2 2 1.961 3.278 .835 < 1 -15 3 2 7.550 8.216 .349 o 1 -13 3 2 18.136 17.637 .322 o 1 -11 3 2 5.052 5.849 .579 o 1 -9 3 2 4.984 4.505 .550 o 1 -7 3 2 2.521 1.961 .937 < 1 -5 3 2 18.548 17.608 .228 o 1 -3 3 2 13.336 13.734 .213 o 1 -1 3 2 25.121 27.564 .179 o 1 1 3 2 14.235 14.428 .200 o 1 3 3 2 42.253 41.692 .187 o 1 5 3 2 48.041 46.442 .212 o 1 7 3 2 23.033 22.773 .259 o 1 9 3 2 10.559 10.204 .355 o 1 11 3 2 24.147 24.960 .324 o 1 13 3 2 1.231 .608 .799 < 1 15 3 2 1.516 .163 .814 < 1 -14 4 2 3.718 3.781 .534 o 1 -12 4 2 13.612 14.022 .346 o 1 -10 4 2 11.789 12.084 .390 o 1 -8 4 2 9.379 10.125 .393 o 1 -6 4 2 13.971 12.291 .295 o 1 -4 4 2 75.195 78.086 .226 o 1 -2 4 2 21.423 23.000 .221 o 1 0 4 2 42.293 39.689 .206 o 1 2 4 2 27.683 29.950 .217 o 1 4 4 2 1.226 .240 .736 < 1 6 4 2 23.787 23.913 .265 o 1 8 4 2 31.292 33.237 .290 o 1 10 4 2 1.861 1.646 .999 < 1 12 4 2 10.656 11.446 .380 o 1 14 4 2 2.938 3.295 .774 o 1 -13 5 2 5.376 5.804 .423 o 1 -11 5 2 1.845 1.290 .990 < 1 -9 5 2 14.414 14.894 .359 o 1 -7 5 2 16.952 16.031 .323 o 1 -5 5 2 3.659 2.471 .791 o 1 -3 5 2 26.441 26.215 .266 o 1 -1 5 2 12.228 14.387 .294 o 1 1 5 2 28.119 26.143 .251 o 1 3 5 2 26.201 24.500 .263 o 1 5 5 2 8.161 7.289 .387 o 1 7 5 2 9.905 9.612 .378 o 1 9 5 2 6.412 7.022 .513 o 1 11 5 2 13.752 14.868 .343 o 1 13 5 2 6.645 6.877 .379 o 1 -12 6 2 1.482 .117 .795 < 1 -10 6 2 8.798 7.983 .387 o 1 -8 6 2 11.723 12.319 .380 o 1 -6 6 2 2.228 3.510 1.079 < 1 -4 6 2 5.941 5.845 .499 o 1 -2 6 2 2.210 .921 1.070 < 1 0 6 2 9.055 8.501 .366 o 1 2 6 2 35.447 37.004 .290 o 1 4 6 2 1.351 1.482 .877 < 1 6 6 2 4.541 4.306 .597 o 1 8 6 2 9.769 9.927 .400 o 1 10 6 2 4.079 3.280 .565 o 1 12 6 2 1.249 2.574 .749 < 1 -11 7 2 4.258 4.985 .430 o 1 -9 7 2 16.948 16.512 .305 o 1 -7 7 2 8.011 8.419 .422 o 1 -5 7 2 12.244 12.452 .375 o 1 -3 7 2 19.981 19.756 .338 o 1 -1 7 2 28.201 28.756 .319 o 1 1 7 2 2.245 2.251 1.087 < 1 3 7 2 22.055 21.860 .328 o 1 5 7 2 5.836 5.531 .495 o 1 7 7 2 8.244 7.582 .428 o 1 9 7 2 4.301 5.003 .524 o 1 11 7 2 3.617 3.382 .435 o 1 -8 8 2 7.625 7.614 .334 o 1 -6 8 2 10.084 10.465 .354 o 1 -4 8 2 8.444 8.232 .397 o 1 -2 8 2 2.346 2.117 .999 < 1 0 8 2 14.336 14.613 .350 o 1 2 8 2 9.320 9.193 .401 o 1 4 8 2 4.298 3.946 .575 o 1 6 8 2 7.714 7.528 .374 o 1 8 8 2 5.109 5.790 .425 o 1 -5 9 2 1.154 .672 .692 < 1 -3 9 2 2.064 1.479 .879 < 1 -1 9 2 .998 .636 .672 < 1 1 9 2 3.798 3.970 .561 o 1 3 9 2 6.288 6.756 .384 o 1 5 9 2 3.962 3.877 .436 o 1 -16 1 3 .673 .443 .478 < 1 -14 1 3 5.471 4.369 .480 o 1 -12 1 3 7.262 6.932 .467 o 1 -10 1 3 15.201 15.590 .313 o 1 -8 1 3 8.483 8.710 .325 o 1 -6 1 3 9.818 10.142 .247 o 1 -4 1 3 46.763 49.312 .164 o 1 -2 1 3 17.825 19.049 .148 o 1 0 1 3 54.861 58.353 .122 o 1 2 1 3 95.199 94.972 .134 o 1 4 1 3 26.706 27.172 .170 o 1 6 1 3 5.323 5.588 .345 o 1 8 1 3 42.502 41.433 .240 o 1 10 1 3 1.471 1.614 .883 < 1 12 1 3 5.574 4.858 .539 o 1 14 1 3 16.668 16.260 .331 o 1 16 1 3 4.671 4.759 .422 o 1 -15 2 3 7.472 6.392 .352 o 1 -13 2 3 13.328 13.857 .362 o 1 -11 2 3 19.174 19.601 .327 o 1 -9 2 3 9.306 8.301 .376 o 1 -7 2 3 40.108 38.553 .231 o 1 -5 2 3 13.650 17.891 .225 o 1 -3 2 3 7.423 7.872 .252 o 1 -1 2 3 28.149 29.144 .156 o 1 1 2 3 27.438 30.534 .158 o 1 3 2 3 23.365 23.505 .175 o 1 5 2 3 42.436 40.114 .196 o 1 7 2 3 6.034 4.848 .353 o 1 9 2 3 14.971 14.631 .307 o 1 11 2 3 12.847 12.107 .371 o 1 13 2 3 17.315 17.956 .338 o 1 15 2 3 1.959 2.841 .949 < 1 -14 3 3 13.636 12.887 .317 o 1 -12 3 3 2.880 3.807 1.071 o 1 -10 3 3 13.159 14.134 .360 o 1 -8 3 3 4.514 3.551 .543 o 1 -6 3 3 13.833 12.005 .263 o 1 -4 3 3 23.699 23.058 .211 o 1 -2 3 3 1.004 2.758 .652 < 1 0 3 3 22.703 23.674 .186 o 1 2 3 3 42.605 45.400 .186 o 1 4 3 3 23.818 25.311 .215 o 1 6 3 3 6.499 3.699 .359 o 1 8 3 3 .897 2.993 .634 < 1 10 3 3 14.053 14.576 .343 o 1 12 3 3 .960 1.494 .692 < 1 14 3 3 .888 2.109 .640 < 1 -15 4 3 8.092 8.381 .280 o 1 -13 4 3 12.205 11.031 .342 o 1 -11 4 3 11.465 12.042 .382 o 1 -9 4 3 9.722 9.100 .399 o 1 -7 4 3 22.799 24.058 .290 o 1 -5 4 3 22.514 22.554 .259 o 1 -3 4 3 4.116 3.764 .459 o 1 -1 4 3 28.654 29.032 .219 o 1 1 4 3 35.489 35.203 .215 o 1 3 4 3 16.524 18.323 .248 o 1 5 4 3 9.047 8.871 .338 o 1 7 4 3 21.641 20.971 .292 o 1 9 4 3 1.462 .720 .877 < 1 11 4 3 11.394 12.958 .371 o 1 13 4 3 5.756 5.477 .442 o 1 -14 5 3 2.385 1.974 .747 o 1 -12 5 3 .814 1.147 .579 < 1 -10 5 3 8.198 8.467 .456 o 1 -8 5 3 25.494 26.519 .324 o 1 -6 5 3 3.539 1.641 .932 o 1 -4 5 3 36.726 38.538 .271 o 1 -2 5 3 9.095 8.290 .344 o 1 0 5 3 10.457 8.621 .317 o 1 2 5 3 9.053 10.509 .343 o 1 4 5 3 34.054 31.892 .272 o 1 6 5 3 2.826 3.346 1.051 o 1 8 5 3 13.711 14.562 .363 o 1 10 5 3 9.321 8.578 .379 o 1 12 5 3 7.947 7.394 .363 o 1 14 5 3 12.122 12.630 .256 o 1 -11 6 3 7.070 7.474 .402 o 1 -9 6 3 9.472 9.385 .390 o 1 -7 6 3 33.598 33.237 .318 o 1 -5 6 3 9.118 8.956 .412 o 1 -3 6 3 21.872 22.077 .315 o 1 -1 6 3 15.108 15.140 .324 o 1 1 6 3 2.782 4.922 1.035 < 1 3 6 3 12.358 12.113 .348 o 1 5 6 3 11.502 11.131 .369 o 1 7 6 3 16.085 16.674 .341 o 1 9 6 3 8.072 8.936 .426 o 1 11 6 3 15.581 15.415 .300 o 1 -10 7 3 1.289 .643 .773 < 1 -8 7 3 12.754 13.164 .342 o 1 -6 7 3 1.861 1.783 .999 < 1 -4 7 3 24.562 24.518 .327 o 1 -2 7 3 7.710 8.029 .462 o 1 0 7 3 1.953 2.520 1.048 < 1 2 7 3 3.517 2.581 .927 o 1 4 7 3 15.754 15.253 .348 o 1 6 7 3 1.066 .288 .733 < 1 8 7 3 1.384 1.548 .830 < 1 10 7 3 7.327 7.716 .350 o 1 -9 8 3 .882 .783 .593 < 1 -7 8 3 12.569 12.619 .305 o 1 -5 8 3 15.517 15.761 .324 o 1 -3 8 3 2.718 2.743 1.011 o 1 -1 8 3 12.784 12.927 .356 o 1 1 8 3 13.127 11.913 .352 o 1 3 8 3 13.382 13.561 .345 o 1 5 8 3 6.257 5.546 .435 o 1 7 8 3 4.581 4.459 .433 o 1 9 8 3 5.444 5.359 .343 o 1 -4 9 3 5.030 6.083 .419 o 1 -2 9 3 6.986 6.914 .359 o 1 0 9 3 5.065 5.400 .422 o 1 2 9 3 20.898 21.287 .275 o 1 4 9 3 4.058 2.595 .444 o 1 -16 0 4 6.177 5.878 .339 o 1 -14 0 4 7.065 7.767 .444 o 1 -12 0 4 35.602 36.102 .318 o 1 -10 0 4 2.741 1.998 1.019 o 1 -8 0 4 94.473 97.947 .239 o 1 -6 0 4 82.456 81.848 .199 o 1 -4 0 4 31.834 31.327 .171 o 1 -2 0 4 64.937 67.785 .140 o 1 0 0 4 .714 1.049 .491 < 1 2 0 4 21.206 21.784 .153 o 1 4 0 4 117.148 115.106 .166 o 1 6 0 4 13.567 13.953 .233 o 1 8 0 4 18.868 19.387 .262 o 1 10 0 4 39.216 38.996 .286 o 1 12 0 4 10.032 10.329 .386 o 1 14 0 4 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.414 o 1 8 2 14 1.196 1.808 .776 < 1 10 2 14 2.920 3.541 .769 o 1 -9 3 14 6.245 7.111 .399 o 1 -7 3 14 1.414 2.124 .848 < 1 -5 3 14 4.791 5.455 .614 o 1 -3 3 14 9.670 8.701 .400 o 1 -1 3 14 28.283 27.543 .325 o 1 1 3 14 4.975 4.687 .573 o 1 3 3 14 5.079 3.942 .582 o 1 5 3 14 21.870 22.537 .328 o 1 7 3 14 5.233 5.735 .502 o 1 9 3 14 2.105 .485 .897 < 1 -8 4 14 7.154 7.309 .354 o 1 -6 4 14 13.163 11.990 .325 o 1 -4 4 14 6.194 5.714 .475 o 1 -2 4 14 5.083 5.317 .567 o 1 0 4 14 2.484 1.890 1.058 < 1 2 4 14 25.909 24.888 .322 o 1 4 4 14 4.066 3.487 .554 o 1 6 4 14 12.167 11.086 .335 o 1 8 4 14 4.950 5.018 .413 o 1 -7 5 14 4.986 5.328 .431 o 1 -5 5 14 1.030 .634 .693 < 1 -3 5 14 4.004 3.650 .536 o 1 -1 5 14 1.240 2.073 .805 < 1 1 5 14 6.196 5.781 .445 o 1 3 5 14 11.767 11.561 .337 o 1 5 5 14 4.003 3.183 .512 o 1 7 5 14 1.156 1.767 .694 < 1 -4 6 14 9.180 8.914 .299 o 1 -2 6 14 .980 .601 .659 < 1 0 6 14 2.731 2.741 .856 o 1 2 6 14 7.559 7.354 .341 o 1 4 6 14 2.333 2.078 .867 o 1 -10 1 15 7.736 7.429 .328 o 1 -8 1 15 9.901 9.818 .344 o 1 -6 1 15 .978 .280 .705 < 1 -4 1 15 15.170 14.685 .359 o 1 -2 1 15 22.351 21.776 .330 o 1 0 1 15 11.060 10.046 .388 o 1 2 1 15 18.347 18.229 .342 o 1 4 1 15 9.000 9.292 .406 o 1 6 1 15 3.102 4.187 .972 o 1 8 1 15 3.081 2.292 .812 o 1 10 1 15 3.332 3.768 .488 o 1 -9 2 15 6.118 6.554 .402 o 1 -7 2 15 11.200 10.356 .342 o 1 -5 2 15 12.176 12.318 .381 o 1 -3 2 15 9.311 9.767 .416 o 1 -1 2 15 6.373 6.314 .496 o 1 1 2 15 3.685 4.639 .971 o 1 3 2 15 5.016 5.135 .544 o 1 5 2 15 2.357 4.830 1.004 < 1 7 2 15 1.526 1.818 .845 < 1 9 2 15 4.065 4.169 .461 o 1 -8 3 15 .774 .049 .548 < 1 -6 3 15 6.898 6.549 .426 o 1 -4 3 15 4.498 4.594 .589 o 1 -2 3 15 5.224 5.121 .521 o 1 0 3 15 9.568 9.962 .386 o 1 2 3 15 9.852 9.261 .378 o 1 4 3 15 10.884 9.950 .361 o 1 6 3 15 .881 .689 .635 < 1 8 3 15 7.733 8.379 .329 o 1 -7 4 15 5.595 4.739 .370 o 1 -5 4 15 1.695 .421 .909 < 1 -3 4 15 13.428 12.061 .333 o 1 -1 4 15 12.180 11.890 .350 o 1 1 4 15 9.309 9.670 .383 o 1 3 4 15 7.111 6.502 .422 o 1 5 4 15 1.856 2.058 .899 < 1 7 4 15 2.912 3.631 .767 o 1 -6 5 15 1.015 .273 .659 < 1 -4 5 15 14.034 13.177 .283 o 1 -2 5 15 2.433 1.758 .905 < 1 0 5 15 3.063 3.461 .807 o 1 2 5 15 1.001 1.032 .673 < 1 4 5 15 2.134 2.026 .909 < 1 6 5 15 4.351 3.388 .387 o 1 -3 6 15 5.735 5.966 .329 o 1 -1 6 15 6.877 6.859 .317 o 1 1 6 15 1.949 2.341 .830 < 1 3 6 15 7.380 7.065 .283 o 1 -8 0 16 12.223 12.534 .307 o 1 -6 0 16 5.233 5.572 .483 o 1 -4 0 16 9.651 10.210 .386 o 1 -2 0 16 16.442 16.784 .334 o 1 0 0 16 1.693 3.089 .938 < 1 2 0 16 10.975 11.077 .383 o 1 4 0 16 25.086 26.906 .314 o 1 6 0 16 6.860 6.448 .394 o 1 8 0 16 12.377 12.685 .289 o 1 -9 1 16 .834 .265 .573 < 1 -7 1 16 7.404 7.107 .356 o 1 -5 1 16 7.010 8.199 .438 o 1 -3 1 16 7.150 6.797 .418 o 1 -1 1 16 15.340 14.776 .340 o 1 1 1 16 4.683 4.888 .573 o 1 3 1 16 14.866 15.332 .347 o 1 5 1 16 14.071 14.132 .329 o 1 7 1 16 6.481 7.153 .391 o 1 9 1 16 1.163 .657 .698 < 1 -8 2 16 4.299 3.949 .432 o 1 -6 2 16 2.029 3.497 .982 < 1 -4 2 16 17.050 17.329 .326 o 1 -2 2 16 26.622 26.663 .320 o 1 0 2 16 9.991 10.171 .381 o 1 2 2 16 7.713 7.766 .412 o 1 4 2 16 16.559 15.926 .319 o 1 6 2 16 8.831 9.196 .359 o 1 8 2 16 6.387 6.674 .348 o 1 -7 3 16 7.176 6.572 .341 o 1 -5 3 16 10.461 11.436 .334 o 1 -3 3 16 7.115 5.702 .405 o 1 -1 3 16 2.356 1.172 1.004 < 1 1 3 16 11.429 11.633 .351 o 1 3 3 16 9.540 9.112 .349 o 1 5 3 16 6.937 6.877 .382 o 1 7 3 16 4.464 4.167 .436 o 1 -6 4 16 4.254 3.451 .425 o 1 -4 4 16 6.189 5.931 .397 o 1 -2 4 16 11.653 11.534 .333 o 1 0 4 16 7.070 6.488 .391 o 1 2 4 16 7.219 7.515 .394 o 1 4 4 16 13.055 12.195 .294 o 1 6 4 16 .990 .740 .642 < 1 -3 5 16 1.027 .172 .667 < 1 -1 5 16 7.941 8.099 .339 o 1 1 5 16 9.823 8.700 .299 o 1 3 5 16 2.480 2.311 .777 o 1 -8 1 17 7.744 7.935 .295 o 1 -6 1 17 9.142 9.427 .320 o 1 -4 1 17 5.117 5.845 .463 o 1 -2 1 17 2.205 .574 .939 < 1 0 1 17 14.304 14.280 .334 o 1 2 1 17 3.031 3.851 .950 o 1 4 1 17 2.987 2.637 .787 o 1 6 1 17 5.477 6.214 .413 o 1 8 1 17 3.174 3.665 .447 o 1 -7 2 17 1.733 2.470 .839 < 1 -5 2 17 6.490 5.756 .368 o 1 -3 2 17 2.698 3.467 1.003 o 1 -1 2 17 9.148 8.395 .367 o 1 1 2 17 7.225 6.958 .403 o 1 3 2 17 7.591 8.032 .373 o 1 5 2 17 2.661 3.172 .834 o 1 7 2 17 2.140 1.066 .796 o 1 -6 3 17 4.362 4.138 .384 o 1 -4 3 17 3.588 3.895 .525 o 1 -2 3 17 22.159 21.228 .288 o 1 0 3 17 6.181 6.462 .402 o 1 2 3 17 1.316 .866 .790 < 1 4 3 17 5.770 6.297 .401 o 1 6 3 17 .663 .107 .471 < 1 -5 4 17 16.136 16.167 .242 o 1 -3 4 17 2.502 2.788 .784 o 1 -1 4 17 .897 .922 .617 < 1 1 4 17 4.590 4.691 .425 o 1 3 4 17 2.718 2.976 .716 o 1 -6 0 18 8.866 9.633 .290 o 1 -4 0 18 6.710 7.376 .365 o 1 -2 0 18 4.522 4.503 .462 o 1 0 0 18 3.010 2.981 .793 o 1 2 0 18 6.883 7.774 .379 o 1 4 0 18 9.420 9.933 .306 o 1 6 0 18 17.183 19.561 .250 o 1 -5 1 18 2.061 3.030 .878 < 1 -3 1 18 8.405 8.579 .332 o 1 -1 1 18 5.424 5.096 .413 o 1 1 1 18 3.068 2.761 .808 o 1 3 1 18 8.534 8.860 .343 o 1 5 1 18 6.862 8.036 .321 o 1 -4 2 18 6.132 6.330 .356 o 1 -2 2 18 5.447 5.497 .399 o 1 0 2 18 .804 1.695 .580 < 1 2 2 18 1.087 1.640 .706 < 1 4 2 18 1.672 2.558 .809 < 1 -3 3 18 3.335 3.635 .497 o 1 -1 3 18 8.809 9.123 .303 o 1 1 3 18 1.192 .520 .715 < 1 3 3 18 4.496 4.099 .384 o 1 -4 1 19 3.215 3.066 .447 o 1 -2 1 19 1.441 .355 .773 < 1 0 1 19 4.154 5.437 .429 o 1 2 1 19 1.270 1.453 .704 < 1 -1 2 19 8.103 8.323 .290 o 1 1 2 19 4.321 4.821 .395 o 1 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? .571762