#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:47:00 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269240 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108886.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_2108886
_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                   5.1521(1)
_cell_length_b                   7.2228(2)
_cell_length_c                   18.8440(6)
_cell_volume                     701.23(3)
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_cod_data_source_file            um5050HOTX22sup12.hkl
_cod_data_source_block           HOTX22
_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
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-8 -4 -3 26.476 26.900 3.840 23.295 o
-8 -3 -7 0.199 -0.601 1.282 210.302 o
-8 -3 -6 20.365 18.919 1.762 109.369 o
-8 -3 -5 9.099 7.688 1.388 178.415 o
-8 -3 -4 29.656 31.336 3.167 34.041 o
-8 -3 -3 59.946 64.041 3.272 30.760 o
-8 -3 -2 14.018 15.672 2.546 53.113 o
-8 -3 -1 45.600 42.627 2.239 65.279 o
-8 -2 -9 15.171 15.546 2.148 74.378 o
-8 -2 -8 114.640 121.204 3.221 28.074 o
-8 -2 -7 39.201 39.805 2.996 37.589 o
-8 -2 -6 30.473 35.014 3.713 24.818 o
-8 -2 -5 3.746 4.401 1.438 167.123 o
-8 -2 -4 62.541 69.874 4.097 19.888 o
-8 -2 -3 24.697 23.636 1.670 120.345 o
-8 -2 -2 44.241 44.461 1.903 88.621 o
-8 -2 -1 6.441 9.526 1.164 253.808 o
-8 -1 -11 16.242 16.818 2.782 44.467 o
-8 -1 -10 69.232 74.035 3.496 26.727 o
-8 -1 -9 9.985 10.357 1.447 163.914 o
-8 -1 -8 12.398 12.039 1.476 157.145 o
-8 -1 -7 66.203 68.678 3.304 29.927 o
-8 -1 -6 26.683 26.593 1.791 104.462 o
-8 -1 -5 13.481 14.723 1.690 119.922 o
-8 -1 -4 1.218 1.780 1.013 337.072 o
-8 -1 -3 46.920 49.271 2.393 57.161 o
-8 -1 -2 51.098 56.288 2.007 78.160 o
-8 -1 -1 2.125 -0.511 1.156 258.787 o
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-7 -6 -8 11.582 7.902 2.829 43.116 o
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-7 -6 -6 50.411 55.291 4.253 18.715 o
-7 -6 -5 1.839 2.071 1.954 90.523 o
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-7 -6 -3 45.216 45.181 3.905 22.254 o
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-7 -5 -11 12.465 15.739 2.567 52.273 o
-7 -5 -10 4.924 3.687 2.304 65.084 o
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-7 -5 -8 7.460 6.593 1.237 224.990 o
-7 -5 -7 1.467 -0.508 1.190 244.370 o
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-7 -5 -5 29.974 33.571 1.975 85.615 o
-7 -5 -4 20.977 20.985 1.835 100.851 o
-7 -5 -3 65.745 64.003 2.969 36.719 o
-7 -5 -2 61.890 65.413 3.008 35.973 o
-7 -5 -1 2.375 5.227 1.319 198.614 o
-7 -4 -14 29.445 28.169 2.737 45.419 o
-7 -4 -13 54.186 62.706 3.282 30.786 o
-7 -4 -12 21.009 23.666 3.004 38.036 o
-7 -4 -11 56.514 64.456 2.328 58.417 o
-7 -4 -10 20.993 21.570 1.975 87.186 o
-7 -4 -9 12.177 10.788 1.391 177.016 o
-7 -4 -8 70.687 66.932 2.484 50.419 o
-7 -4 -7 3.714 2.443 1.328 195.845 o
-7 -4 -6 93.282 101.851 2.832 37.041 o
-7 -4 -5 20.142 22.289 1.657 123.132 o
-7 -4 -4 1.060 1.284 0.874 452.123 o
-7 -4 -3 167.375 175.668 3.846 18.285 o
-7 -4 -2 55.033 56.770 2.528 50.625 o
-7 -4 -1 49.931 52.501 2.241 64.156 o
-7 -3 -16 8.279 9.324 2.564 52.522 o
-7 -3 -15 4.100 2.773 1.883 97.451 o
-7 -3 -14 9.005 8.432 2.094 78.682 o
-7 -3 -13 109.216 111.868 3.990 19.595 o
-7 -3 -12 11.748 9.119 1.424 169.148 o
-7 -3 -11 13.379 12.179 1.522 147.680 o
-7 -3 -10 12.067 13.078 1.372 181.652 o
-7 -3 -9 12.924 13.707 1.687 120.449 o
-7 -3 -8 4.476 5.307 1.087 292.086 o
-7 -3 -7 4.811 1.559 1.310 201.122 o
-7 -3 -6 50.670 52.969 2.138 69.904 o
-7 -3 -5 23.724 27.813 2.726 45.966 o
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-7 -3 -3 38.288 42.623 2.046 78.418 o
-7 -3 -2 12.645 12.047 1.153 255.728 o
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-7 -2 -16 17.283 20.139 4.304 18.624 o
-7 -2 -15 21.320 19.506 3.330 31.023 o
-7 -2 -14 7.810 6.248 1.332 194.191 o
-7 -2 -13 34.227 36.890 2.015 81.656 o
-7 -2 -12 2.005 0.321 1.035 322.809 o
-7 -2 -11 39.959 41.561 2.651 47.619 o
-7 -2 -10 51.895 49.102 2.233 64.575 o
-7 -2 -9 0.789 0.742 0.957 377.253 o
-7 -2 -8 13.634 15.466 1.401 173.529 o
-7 -2 -7 4.854 4.377 1.125 272.396 o
-7 -2 -6 165.480 165.891 3.333 23.030 o
-7 -2 -5 8.362 8.424 1.167 251.885 o
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-7 -2 -2 49.746 52.413 1.712 104.948 o
-7 -2 -1 83.234 87.335 2.129 62.274 o
-7 -1 -18 4.775 9.214 2.467 56.778 o
-7 -1 -17 1.819 1.750 1.476 158.717 o
-7 -1 -16 1.527 3.985 1.575 139.329 o
-7 -1 -15 6.648 7.461 1.607 133.611 o
-7 -1 -14 24.548 29.024 2.405 58.784 o
-7 -1 -13 32.787 32.966 2.082 77.030 o
-7 -1 -12 24.457 25.587 1.747 110.144 o
-7 -1 -11 43.114 44.736 2.115 72.857 o
-7 -1 -10 27.627 30.847 1.797 103.368 o
-7 -1 -9 2.466 3.385 1.183 247.033 o
-7 -1 -8 4.634 4.046 1.159 256.785 o
-7 -1 -7 34.320 34.893 1.609 125.430 o
-7 -1 -6 37.646 38.441 1.620 122.189 o
-7 -1 -5 50.516 48.221 1.740 102.289 o
-7 -1 -4 93.357 93.045 2.173 58.016 o
-7 -1 -3 26.203 27.128 1.376 173.483 o
-7 -1 -2 21.074 21.242 1.237 216.879 o
-7 -1 -1 2.463 1.550 0.779 569.270 o
-6 -8 -7 17.725 12.866 4.139 20.143 o
-6 -8 -6 1.454 1.325 3.205 33.670 o
-6 -8 -5 23.971 17.412 4.119 20.298 o
-6 -8 -4 24.927 25.261 4.011 21.376 o
-6 -8 -3 3.981 3.955 3.638 26.128 o
-6 -8 -2 28.416 33.242 4.119 20.226 o
-6 -8 -1 45.138 38.627 6.265 8.752 o
-6 -7 -13 74.113 104.260 11.721 2.499 o
-6 -7 -12 5.094 4.510 1.919 93.779 o
-6 -7 -11 50.007 51.277 3.805 23.296 o
-6 -7 -10 27.748 26.534 2.677 47.547 o
-6 -7 -9 26.296 25.084 2.726 45.951 o
-6 -7 -8 8.628 8.991 3.556 27.328 o
-6 -7 -7 8.012 11.152 3.396 29.957 o
-6 -7 -6 12.061 13.205 3.434 29.263 o
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-6 -7 -4 5.677 5.052 3.344 30.921 o
-6 -7 -3 50.789 52.086 2.700 45.123 o
-6 -7 -2 8.983 8.689 1.896 95.892 o
-6 -7 -1 8.111 7.275 1.591 136.156 o
-6 -6 -15 75.168 75.363 3.877 21.831 o
-6 -6 -14 39.181 36.912 3.831 23.232 o
-6 -6 -13 3.170 2.316 2.450 57.587 o
-6 -6 -12 29.512 30.849 2.718 46.016 o
-6 -6 -11 13.581 13.035 2.124 76.238 o
-6 -6 -10 43.530 48.883 3.127 34.328 o
-6 -6 -9 38.523 38.106 2.828 42.129 o
-6 -6 -8 131.535 134.100 4.344 16.188 o
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-6 -6 -6 67.919 71.620 2.416 53.048 o
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-6 -6 -4 54.403 59.012 2.638 46.705 o
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-6 -5 -17 21.741 23.356 2.512 54.198 o
-6 -5 -16 41.373 42.743 3.996 21.321 o
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-6 -5 -9 18.574 19.978 1.553 140.313 o
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-6 -4 -15 41.639 39.733 2.848 41.416 o
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-6 -4 -12 29.561 27.222 2.288 64.602 o
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4 2 4 56.047 53.131 1.120 205.011 o
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4 4 3 14.843 15.675 1.058 300.371 o
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4 4 7 17.171 15.964 1.094 279.734 o
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7 2 6 165.055 165.750 3.404 22.348 o
7 2 7 4.845 5.259 1.296 205.564 o
7 2 8 13.739 12.600 1.513 149.452 o
7 2 9 0.786 -0.648 1.095 288.391 o
7 2 10 51.769 56.048 2.371 57.393 o
7 2 11 39.822 41.686 2.120 73.133 o
7 2 12 2.006 0.397 1.260 217.669 o
7 2 13 34.273 36.557 2.442 56.317 o
7 2 14 7.819 8.105 1.674 123.012 o
7 2 15 21.309 22.252 2.073 79.275 o
7 2 16 17.307 16.529 2.312 64.204 o
7 2 17 77.294 78.174 5.944 9.557 o
7 3 0 37.760 38.824 2.074 76.701 o
7 3 1 2.550 3.873 1.136 267.597 o
7 3 2 12.724 13.245 1.291 204.668 o
7 3 3 38.184 40.208 1.944 86.541 o
7 3 4 55.535 54.109 2.283 61.252 o
7 3 5 23.810 25.467 1.731 112.246 o
7 3 6 50.441 50.738 2.578 49.343 o
7 3 7 4.827 5.255 1.356 187.791 o
7 3 8 4.491 5.174 1.338 192.860 o
7 3 9 12.954 13.015 1.561 140.533 o
7 3 10 12.039 10.340 1.529 146.720 o
7 3 11 13.315 12.832 1.708 117.510 o
7 3 12 11.759 12.856 1.859 99.428 o
7 3 13 109.411 116.592 3.602 23.436 o
7 3 14 8.952 9.024 2.213 70.436 o
7 3 15 4.077 1.746 1.661 125.323 o
7 3 16 8.376 4.850 4.244 19.192 o
7 4 0 0.626 1.205 1.221 231.914 o
7 4 1 50.017 54.413 2.279 62.074 o
7 4 2 54.880 55.677 2.282 61.309 o
7 4 3 167.372 174.203 3.947 17.577 o
7 4 4 1.057 1.027 1.128 271.781 o
7 4 5 20.191 24.021 1.748 110.747 o
7 4 6 92.886 98.123 2.798 37.978 o
7 4 7 3.720 5.583 1.351 189.145 o
7 4 8 70.852 71.669 2.613 45.807 o
7 4 9 12.144 10.268 1.570 139.271 o
7 4 10 20.904 22.231 2.120 75.841 o
7 4 11 56.292 54.886 2.862 40.051 o
7 4 12 21.014 20.814 2.152 73.664 o
7 4 13 54.153 63.123 3.557 26.367 o
7 4 14 29.442 32.585 3.445 28.814 o
7 5 0 126.734 133.605 3.883 19.816 o
7 5 1 2.364 -0.862 1.400 176.363 o
7 5 2 61.839 67.166 3.038 35.276 o
7 5 3 65.585 75.284 3.067 34.301 o
7 5 4 21.142 19.182 1.903 93.891 o
7 5 5 30.095 36.021 2.719 45.880 o
7 5 6 19.578 21.385 1.751 110.638 o
7 5 7 1.447 -1.345 1.317 199.296 o
7 5 8 7.472 4.061 1.740 114.013 o
7 5 9 9.600 12.424 1.856 99.934 o
7 5 10 4.934 8.146 2.170 73.352 o
7 5 11 12.374 15.971 3.098 35.942 o
7 5 12 3.148 5.121 3.338 31.035 o
7 6 0 9.137 10.425 1.621 130.940 o
7 6 1 23.218 28.767 2.394 59.405 o
7 6 2 1.516 -0.191 2.006 85.928 o
7 6 3 45.230 48.925 2.822 41.820 o
7 6 4 23.479 24.260 2.949 39.405 o
7 6 5 1.835 1.392 2.138 75.623 o
7 6 6 50.205 52.567 4.150 19.660 o
7 6 7 14.772 13.742 4.244 19.168 o
7 6 8 11.553 15.609 2.858 42.212 o
7 6 9 32.946 39.141 4.244 19.015 o
8 0 0 224.695 233.231 5.134 10.253 o
8 0 1 16.475 17.153 1.444 162.711 o
8 0 2 7.056 8.104 1.164 253.742 o
8 0 3 58.578 55.908 2.021 75.852 o
8 0 4 71.695 72.387 2.234 60.388 o
8 0 5 56.613 55.934 2.488 52.067 o
8 0 6 0.190 1.365 1.000 345.733 o
8 0 7 129.428 129.106 2.814 33.567 o
8 0 8 96.452 99.049 3.176 30.245 o
8 0 9 50.977 50.209 2.993 37.080 o
8 0 10 7.108 9.573 2.287 65.986 o
8 1 0 52.729 52.840 2.311 60.293 o
8 1 1 2.124 1.613 1.003 343.867 o
8 1 2 51.102 51.927 2.002 78.853 o
8 1 3 46.889 49.267 1.991 80.681 o
8 1 4 1.219 -0.187 1.030 325.951 o
8 1 5 13.445 13.559 1.364 183.230 o
8 1 6 26.605 25.756 1.782 105.619 o
8 1 7 66.214 68.671 3.278 30.378 o
8 1 8 12.412 15.744 1.654 125.194 o
8 1 9 9.966 10.173 1.582 137.436 o
8 1 10 69.256 67.664 3.636 24.885 o
8 1 11 16.211 23.865 3.057 36.804 o
8 2 0 56.051 57.718 2.057 73.802 o
8 2 1 6.423 6.845 1.157 256.966 o
8 2 2 44.139 45.981 2.004 80.434 o
8 2 3 24.612 23.142 1.574 135.082 o
8 2 4 62.458 67.836 2.603 46.965 o
8 2 5 3.773 4.286 1.354 188.443 o
8 2 6 30.442 32.576 2.087 76.975 o
8 2 7 39.191 31.876 2.129 73.216 o
8 2 8 114.729 118.158 3.304 26.963 o
8 2 9 15.224 16.087 2.471 56.313 o
8 3 0 48.808 52.232 2.038 76.714 o
8 3 1 45.686 46.490 2.271 63.350 o
8 3 2 14.029 13.398 2.320 63.939 o
8 3 3 59.944 59.527 2.563 48.855 o
8 3 4 29.671 32.110 2.003 83.429 o
8 3 5 9.080 6.147 1.601 134.414 o
8 3 6 20.285 22.465 1.924 91.833 o
8 3 7 0.197 0.598 2.214 70.528 o
8 4 3 26.330 28.386 3.499 28.009 o
8 4 4 14.452 14.652 5.254 12.511 o