#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:47:00 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269240 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108885.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_2108885
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           ' P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  ' P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.1498(2)
_cell_length_b                   7.1902(2)
_cell_length_c                   18.8502(6)
_cell_volume                     697.99(4)
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_cod_data_source_file            um5050HOTX21sup11.hkl
_cod_data_source_block           HOTX21
_shelx_refln_list_code           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_f_squared_weight
_refln_observed_status
-8 -4 -4 19.753 13.269 5.748 11.403 o
-8 -4 -3 53.226 54.237 6.467 8.957 o
-8 -3 -7 0.126 1.021 1.669 135.382 o
-8 -3 -6 38.506 41.173 2.879 44.684 o
-8 -3 -5 15.749 16.249 1.534 158.496 o
-8 -3 -4 50.188 55.355 2.294 68.183 o
-8 -3 -3 109.649 112.800 2.987 37.208 o
-8 -3 -2 27.652 29.723 1.872 105.221 o
-8 -3 -1 74.779 69.077 3.458 30.215 o
-8 -2 -9 27.345 27.169 2.326 68.775 o
-8 -2 -8 217.593 223.269 6.391 8.267 o
-8 -2 -7 65.314 61.218 2.938 41.734 o
-8 -2 -6 44.576 47.770 2.286 69.428 o
-8 -2 -5 4.443 7.471 1.226 250.490 o
-8 -2 -4 93.997 96.129 2.850 41.860 o
-8 -2 -3 45.002 42.361 2.134 79.461 o
-8 -2 -2 67.778 66.384 2.167 73.270 o
-8 -2 -1 9.479 9.277 1.659 136.663 o
-8 -1 -11 30.408 33.756 5.440 12.700 o
-8 -1 -10 119.020 123.117 4.237 19.447 o
-8 -1 -9 21.224 25.607 2.294 70.964 o
-8 -1 -8 17.903 20.413 1.611 143.361 o
-8 -1 -7 121.433 120.771 4.099 20.653 o
-8 -1 -6 43.414 45.912 2.118 80.593 o
-8 -1 -5 28.116 28.410 1.656 133.611 o
-8 -1 -4 1.298 -0.436 1.006 372.893 o
-8 -1 -3 89.142 92.331 2.715 46.123 o
-8 -1 -2 94.060 98.019 2.433 55.283 o
-8 -1 -1 4.336 4.485 1.080 322.902 o
-7 -6 -9 68.142 84.801 11.804 2.696 o
-7 -6 -8 18.581 20.390 3.007 41.536 o
-7 -6 -7 20.243 12.217 3.942 24.227 o
-7 -6 -6 102.558 105.904 4.172 20.417 o
-7 -6 -5 5.323 5.634 1.867 108.130 o
-7 -6 -4 33.075 29.908 2.479 60.361 o
-7 -6 -3 74.578 73.270 6.697 8.309 o
-7 -6 -2 2.301 3.052 1.410 189.591 o
-7 -6 -1 35.121 37.348 2.465 60.802 o
-7 -5 -12 3.969 1.848 4.106 22.370 o
-7 -5 -11 27.292 26.792 3.822 25.683 o
-7 -5 -10 8.345 5.370 3.536 30.156 o
-7 -5 -9 18.161 18.584 1.851 108.960 o
-7 -5 -8 11.080 11.304 1.354 204.286 o
-7 -5 -7 3.873 3.937 1.097 313.209 o
-7 -5 -6 32.767 30.242 1.989 92.936 o
-7 -5 -5 54.179 57.051 2.320 66.370 o
-7 -5 -4 42.648 41.891 2.517 57.901 o
-7 -5 -3 105.466 109.634 3.598 26.789 o
-7 -5 -2 107.401 113.566 5.301 12.876 o
-7 -5 -1 5.199 7.848 2.133 82.790 o
-7 -4 -14 50.835 50.258 3.971 23.541 o
-7 -4 -13 88.549 97.996 3.879 23.752 o
-7 -4 -12 31.114 38.156 2.923 43.586 o
-7 -4 -11 79.552 85.372 2.659 48.792 o
-7 -4 -10 31.862 33.054 1.913 100.230 o
-7 -4 -9 18.847 17.021 1.928 100.565 o
-7 -4 -8 134.679 136.295 3.149 32.160 o
-7 -4 -7 7.479 6.573 1.269 233.293 o
-7 -4 -6 156.368 159.651 3.786 22.458 o
-7 -4 -5 28.049 30.362 1.783 115.635 o
-7 -4 -4 1.244 1.888 0.871 497.541 o
-7 -4 -3 248.618 256.386 4.148 16.072 o
-7 -4 -2 92.085 96.308 2.684 46.743 o
-7 -4 -1 80.722 84.007 2.717 46.858 o
-7 -3 -16 13.457 17.306 2.483 60.978 o
-7 -3 -15 9.308 7.724 2.486 60.956 o
-7 -3 -14 17.627 17.671 2.252 73.934 o
-7 -3 -13 186.908 189.699 3.800 21.025 o
-7 -3 -12 21.087 20.778 1.667 133.687 o
-7 -3 -11 24.684 26.556 1.878 105.062 o
-7 -3 -10 15.250 15.183 2.356 67.637 o
-7 -3 -9 24.854 26.021 1.698 127.947 o
-7 -3 -8 7.052 7.449 1.221 252.123 o
-7 -3 -7 6.979 4.093 1.063 332.707 o
-7 -3 -6 80.329 82.440 2.424 57.791 o
-7 -3 -5 36.532 38.141 1.886 102.096 o
-7 -3 -4 87.226 88.101 3.086 36.669 o
-7 -3 -3 54.608 54.563 2.271 69.150 o
-7 -3 -2 25.681 24.571 1.613 141.567 o
-7 -3 -1 3.213 3.932 0.922 442.565 o
-7 -2 -17 127.760 136.267 7.801 6.030 o
-7 -2 -16 25.345 25.075 2.220 75.546 o
-7 -2 -15 38.697 38.532 2.058 86.037 o
-7 -2 -14 11.747 10.779 1.699 130.122 o
-7 -2 -13 61.712 61.908 2.875 43.634 o
-7 -2 -12 2.533 1.283 1.117 302.150 o
-7 -2 -11 67.885 68.665 2.402 60.532 o
-7 -2 -10 74.582 74.092 2.739 46.843 o
-7 -2 -9 1.869 1.331 1.209 258.038 o
-7 -2 -8 25.718 27.676 1.699 127.627 o
-7 -2 -7 7.661 8.144 1.179 270.333 o
-7 -2 -6 248.698 245.059 3.933 17.508 o
-7 -2 -5 18.817 18.931 1.449 176.579 o
-7 -2 -4 52.408 49.308 1.770 111.100 o
-7 -2 -3 160.545 161.688 2.726 37.727 o
-7 -2 -2 74.735 74.096 1.968 85.246 o
-7 -2 -1 127.404 129.657 2.451 49.395 o
-7 -1 -18 7.096 11.291 3.079 39.741 o
-7 -1 -17 3.484 1.766 1.608 145.808 o
-7 -1 -16 2.018 1.038 1.624 143.026 o
-7 -1 -15 12.018 12.866 1.865 107.956 o
-7 -1 -14 44.844 49.457 2.685 50.804 o
-7 -1 -13 48.257 46.734 2.346 65.835 o
-7 -1 -12 37.578 43.664 2.008 90.033 o
-7 -1 -11 70.274 70.525 3.045 38.630 o
-7 -1 -10 40.067 42.349 2.049 86.416 o
-7 -1 -9 2.011 3.311 1.163 278.744 o
-7 -1 -8 10.528 9.526 1.266 233.780 o
-7 -1 -7 47.138 45.331 1.754 114.562 o
-7 -1 -6 60.046 59.539 2.425 60.486 o
-7 -1 -5 70.421 68.936 1.928 89.790 o
-7 -1 -4 146.041 142.915 2.537 44.261 o
-7 -1 -3 32.589 33.992 1.439 173.158 o
-7 -1 -2 34.763 33.846 1.444 171.089 o
-7 -1 -1 4.230 2.347 0.833 541.910 o
-6 -8 -7 38.960 28.848 6.806 8.120 o
-6 -8 -6 3.567 -4.153 3.642 28.430 o
-6 -8 -5 37.055 37.222 4.327 19.996 o
-6 -8 -4 47.585 41.186 4.405 19.232 o
-6 -8 -3 5.570 7.596 6.159 9.942 o
-6 -8 -2 46.787 37.979 5.748 11.348 o
-6 -8 -1 64.520 64.959 5.130 14.109 o
-6 -7 -12 17.058 19.326 3.038 40.721 o
-6 -7 -11 95.280 103.411 4.010 22.139 o
-6 -7 -10 41.493 40.439 2.947 42.607 o
-6 -7 -9 43.532 43.001 6.980 7.711 o
-6 -7 -8 15.212 15.807 3.758 26.661 o
-6 -7 -7 9.953 4.868 3.449 31.687 o
-6 -7 -6 15.408 11.915 7.596 6.534 o
-6 -7 -5 24.730 24.646 3.985 23.663 o
-6 -7 -4 17.759 17.332 5.132 14.301 o
-6 -7 -3 78.044 83.272 3.796 25.078 o
-6 -7 -2 9.281 6.095 1.915 102.680 o
-6 -7 -1 11.277 9.496 1.667 135.148 o
-6 -6 -15 132.741 132.370 4.936 14.443 o
-6 -6 -14 53.395 54.201 3.414 31.583 o
-6 -6 -13 5.588 7.164 2.139 82.324 o
-6 -6 -12 57.712 60.873 4.209 20.886 o
-6 -6 -11 20.366 16.645 2.128 82.646 o
-6 -6 -10 79.258 79.222 3.578 28.090 o
-6 -6 -9 68.362 68.329 3.358 32.130 o
-6 -6 -8 187.272 190.957 4.798 14.207 o
-6 -6 -7 76.370 84.389 3.459 29.977 o
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-6 -6 -5 54.210 57.763 3.852 24.905 o
-6 -6 -4 100.374 97.594 3.282 32.086 o
-6 -6 -3 16.906 16.474 1.816 113.437 o
-6 -6 -2 69.300 67.688 2.920 41.929 o
-6 -6 -1 146.811 153.173 3.941 21.275 o
-6 -5 -17 29.652 25.499 3.526 30.140 o
-6 -5 -16 70.536 76.979 3.734 26.076 o
-6 -5 -15 65.046 63.562 3.406 31.397 o
-6 -5 -14 14.357 14.075 2.341 68.571 o
-6 -5 -13 191.198 208.145 4.946 13.322 o
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-6 -5 -9 27.901 27.998 1.829 110.241 o
-6 -5 -8 92.735 96.115 2.568 50.492 o
-6 -5 -7 17.244 17.627 1.455 175.757 o
-6 -5 -6 78.938 78.118 2.356 61.161 o
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-6 -5 -4 30.578 30.985 1.692 127.522 o
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-6 -4 -18 29.111 29.754 2.635 53.668 o
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-6 -4 -14 42.766 41.441 2.834 45.939 o
-6 -4 -13 50.445 48.094 2.863 44.688 o
-6 -4 -12 45.067 43.837 2.963 42.007 o
-6 -4 -11 63.269 63.830 2.209 71.420 o
-6 -4 -10 120.152 123.260 2.805 40.439 o
-6 -4 -9 73.109 75.872 2.272 66.108 o
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7 3 0 74.945 76.409 2.052 78.963 o
7 3 1 3.240 2.997 1.241 244.528 o
7 3 2 25.799 26.890 1.561 150.579 o
7 3 3 54.455 55.280 2.279 68.660 o
7 3 4 87.676 88.489 2.666 47.910 o
7 3 5 36.656 37.618 1.931 97.613 o
7 3 6 79.978 80.134 2.594 51.210 o
7 3 7 6.992 6.833 1.317 216.899 o
7 3 8 7.064 6.099 1.288 226.792 o
7 3 9 24.902 23.083 1.761 119.398 o
7 3 10 15.225 14.307 1.599 146.298 o
7 3 11 24.571 23.413 1.844 109.103 o
7 3 12 21.089 18.155 1.936 99.521 o
7 3 13 187.202 189.758 4.305 17.109 o
7 3 14 17.542 16.720 1.970 96.399 o
7 3 15 9.259 11.224 2.035 90.812 o
7 3 16 13.616 16.423 4.722 16.900 o
7 4 0 0.368 1.084 1.207 258.847 o
7 4 1 80.843 83.055 2.962 39.978 o
7 4 2 91.813 94.034 2.670 47.273 o
7 4 3 248.643 258.455 4.081 16.436 o
7 4 4 1.237 -0.519 1.240 245.133 o
7 4 5 28.104 31.524 1.863 106.051 o
7 4 6 155.679 159.594 3.383 27.149 o
7 4 7 7.505 8.700 1.367 201.142 o
7 4 8 134.976 136.833 3.281 29.958 o
7 4 9 18.784 18.316 1.756 120.999 o
7 4 10 31.712 36.494 2.421 63.140 o
7 4 11 79.231 79.927 3.236 33.975 o
7 4 12 31.100 32.228 2.356 66.743 o
7 4 13 88.504 89.641 4.052 21.925 o
7 4 14 50.846 45.834 3.956 23.731 o
7 5 0 220.528 226.528 4.934 12.890 o
7 5 1 5.179 6.205 2.104 85.149 o
7 5 2 107.305 114.764 3.686 25.515 o
7 5 3 105.195 108.494 3.559 27.351 o
7 5 4 42.942 42.127 2.886 44.304 o
7 5 5 54.375 53.320 2.356 64.564 o
7 5 6 32.628 34.270 2.007 91.147 o
7 5 7 3.834 1.889 1.267 234.612 o
7 5 8 11.094 10.475 1.852 109.548 o
7 5 9 18.155 21.559 2.423 63.847 o
7 5 10 8.355 7.546 2.078 87.231 o
7 5 11 27.121 26.906 2.759 49.092 o
7 5 12 3.987 5.132 5.543 12.274 o
7 6 0 18.381 17.207 2.635 54.075 o
7 6 1 35.152 38.110 2.523 58.067 o
7 6 2 2.251 1.103 1.600 147.280 o
7 6 3 74.624 76.593 3.226 34.375 o
7 6 4 33.024 33.324 2.667 52.229 o
7 6 5 5.306 6.185 2.849 46.457 o
7 6 6 102.146 112.644 6.053 9.991 o
7 6 7 20.231 15.807 4.106 22.325 o
7 6 8 18.530 18.736 3.118 38.644 o
7 6 9 68.185 60.542 9.751 3.948 o
8 0 0 371.675 373.467 6.310 7.042 o
8 0 1 25.412 26.200 1.663 133.176 o
8 0 2 6.778 7.709 1.120 299.266 o
8 0 3 77.915 80.284 2.257 66.057 o
8 0 4 108.125 111.883 2.548 49.131 o
8 0 5 83.415 81.225 2.333 61.620 o
8 0 6 0.300 -1.511 0.989 385.503 o
8 0 7 206.710 202.305 3.374 24.243 o
8 0 8 182.222 182.727 3.273 26.917 o
8 0 9 83.437 85.023 3.445 30.009 o
8 0 10 8.872 13.903 2.430 63.744 o
8 1 0 78.182 76.025 2.239 67.229 o
8 1 1 4.340 4.505 1.068 330.108 o
8 1 2 94.081 94.572 2.390 57.193 o
8 1 3 89.103 88.516 2.442 55.891 o
8 1 4 1.296 0.639 0.958 410.621 o
8 1 5 28.052 31.578 1.601 142.422 o
8 1 6 43.267 45.509 2.186 75.886 o
8 1 7 121.448 119.017 3.150 33.178 o
8 1 8 17.920 15.858 1.718 126.561 o
8 1 9 21.189 18.048 1.821 112.370 o
8 1 10 119.072 122.661 5.046 14.019 o
8 1 11 30.361 28.638 3.387 32.619 o
8 2 0 75.665 76.508 2.322 63.258 o
8 2 1 9.456 9.392 1.218 252.594 o
8 2 2 67.633 66.959 2.184 72.259 o
8 2 3 44.858 45.766 2.008 89.091 o
8 2 4 93.885 94.843 2.900 40.608 o
8 2 5 4.471 3.960 1.417 187.681 o
8 2 6 44.529 47.449 2.349 65.919 o
8 2 7 65.301 63.803 2.703 48.820 o
8 2 8 217.765 219.346 4.315 16.157 o
8 2 9 27.434 30.320 2.955 42.806 o
8 3 0 69.751 73.039 2.973 40.383 o
8 3 1 74.943 76.154 2.788 45.232 o
8 3 2 27.668 27.159 1.989 93.537 o
8 3 3 109.679 111.237 3.121 34.451 o
8 3 4 50.193 53.639 2.382 63.516 o
8 3 5 15.721 14.111 1.628 141.114 o
8 3 6 38.354 40.345 2.276 70.768 o
8 3 7 0.126 -0.569 2.360 67.716 o
8 4 3 52.957 55.839 6.364 9.246 o
8 4 4 19.705 21.936 3.409 32.336 o