#------------------------------------------------------------------------------
#$Date: 2023-09-15 04:45:14 +0300 (Fri, 15 Sep 2023) $
#$Revision: 286351 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022861.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_2022861
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc (x-z,y,z)'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.009(8)
_cell_angle_gamma                90
_cell_length_a                   11.4047(9)
_cell_length_b                   7.1107(3)
_cell_length_c                   16.8997(13)
_cell_volume                     1310.54(16)
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_cod_data_source_file            jy2033Isup2.hkl
_cod_data_source_block           I
_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+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,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
-15 0 3 3.737 46.274 90.001 38.530 o
-15 0 5 97.002 55.142 114.850 23.316 o
-15 0 7 13.971 -120.997 113.972 24.152 o
-15 0 9 396.916 427.088 152.080 12.684 o
-15 1 4 50.401 75.122 54.762 98.060 o
-15 1 5 598.185 677.941 109.034 21.451 o
-15 1 6 50.253 17.266 87.894 39.995 o
-15 1 7 3.756 -27.548 68.588 66.731 o
-15 1 8 4.867 143.607 85.001 42.465 o
-15 1 9 75.594 1.128 66.921 67.516 o
-14 0 -2 41.747 19.493 120.909 21.337 o
-14 0 0 1327.820 1624.760 276.589 3.717 o
-14 0 2 1.319 -105.081 70.700 62.881 o
-14 0 4 417.397 537.216 110.516 22.268 o
-14 0 6 22.135 -15.805 84.645 43.584 o
-14 0 8 434.375 431.917 161.738 11.251 o
-14 0 10 161.695 92.566 63.272 69.682 o
-14 0 12 328.706 306.933 95.329 30.352 o
-14 0 14 113.262 72.525 66.603 65.568 o
-14 1 -2 192.963 353.828 79.467 43.298 o
-14 1 -1 38.187 113.221 55.408 95.447 o
-14 1 0 214.962 324.758 111.726 23.379 o
-14 1 1 5.501 108.123 61.708 79.666 o
-14 1 2 44.699 69.392 55.045 97.745 o
-14 1 3 39.801 77.430 56.469 93.208 o
-14 1 4 399.412 478.087 89.570 32.160 o
-14 1 5 199.689 100.676 98.212 30.636 o
-14 1 6 58.877 13.976 156.953 12.687 o
-14 1 7 23.344 6.267 68.539 66.084 o
-14 1 8 128.941 84.376 191.417 8.487 o
-14 1 9 45.188 195.713 92.541 35.305 o
-14 1 10 0.410 49.386 49.951 123.168 o
-14 1 11 2.439 -16.759 44.969 155.094 o
-14 1 12 137.588 91.339 50.457 105.106 o
-14 1 13 9.124 41.397 53.293 108.093 o
-14 1 14 223.865 310.926 72.717 50.215 o
-14 2 -1 42.921 23.463 63.922 74.630 o
-14 2 0 414.385 349.923 87.311 34.094 o
-14 2 1 644.791 555.053 150.867 12.343 o
-14 2 2 0.171 167.935 68.473 64.346 o
-14 2 3 333.449 385.907 84.203 37.011 o
-14 2 4 196.588 149.339 62.772 68.111 o
-14 2 5 2.243 65.474 52.896 109.221 o
-14 2 6 25.866 13.007 57.301 93.635 o
-14 2 7 95.185 88.719 54.373 95.535 o
-14 2 8 250.856 301.265 98.854 29.092 o
-14 2 9 22.357 139.023 66.243 68.281 o
-14 2 10 69.208 -32.329 46.431 135.624 o
-14 2 11 153.017 103.751 62.187 71.981 o
-14 2 12 32.693 -53.342 50.384 120.283 o
-14 2 13 0.408 7.915 48.017 135.813 o
-14 3 2 0.927 170.256 63.609 74.004 o
-14 3 3 101.453 24.613 51.210 108.673 o
-14 3 4 0.744 -71.246 58.548 91.704 o
-14 3 5 146.349 113.713 63.477 69.473 o
-14 3 6 0.114 -28.708 52.145 115.656 o
-14 3 7 525.625 558.124 98.096 26.363 o
-14 3 8 28.674 4.082 51.328 116.221 o
-14 3 9 4.467 22.663 71.088 61.787 o
-14 3 10 0.429 35.634 54.907 102.877 o
-13 0 -5 1504.250 1275.120 252.881 4.363 o
-13 0 -3 75.960 198.090 95.357 33.043 o
-13 0 -1 5.839 5.466 58.918 90.087 o
-13 0 1 140.476 102.877 45.684 123.064 o
-13 0 3 2504.600 2819.870 218.551 4.664 o
-13 0 5 99.177 -21.688 90.352 37.444 o
-13 0 7 84.326 123.192 87.543 39.238 o
-13 0 9 11.421 -39.765 58.077 92.520 o
-13 0 11 65.771 124.974 68.234 63.365 o
-13 0 13 102.683 21.852 64.693 70.575 o
-13 0 15 98.825 167.858 78.706 47.368 o
-13 1 -5 26.369 94.743 137.943 16.379 o
-13 1 -4 46.428 113.796 82.625 44.467 o
-13 1 -3 2.187 -16.768 53.120 111.258 o
-13 1 -2 246.461 153.811 60.935 69.395 o
-13 1 -1 1643.330 1674.990 154.519 9.284 o
-13 1 0 15.508 -52.157 53.735 107.581 o
-13 1 1 350.510 251.400 62.930 60.286 o
-13 1 2 187.603 118.600 55.708 84.645 o
-13 1 3 6.634 1.658 47.023 141.135 o
-13 1 4 17.724 126.146 63.092 75.392 o
-13 1 5 440.033 453.548 77.216 40.268 o
-13 1 6 130.940 204.548 63.239 68.742 o
-13 1 7 496.614 466.587 127.758 17.114 o
-13 1 8 72.327 96.499 37.739 183.637 o
-13 1 9 611.339 698.324 85.254 31.060 o
-13 1 10 221.058 234.605 64.325 62.924 o
-13 1 11 2.645 15.245 42.883 168.840 o
-13 1 12 285.736 343.274 73.258 47.887 o
-13 1 13 83.220 66.106 50.753 110.212 o
-13 1 14 58.304 -53.441 53.511 104.822 o
-13 1 15 8.314 -32.119 47.372 138.958 o
-13 1 16 44.965 12.332 53.546 105.291 o
-13 2 -4 432.179 365.273 149.533 13.082 o
-13 2 -3 0.749 -37.139 56.839 97.299 o
-13 2 -2 185.136 166.385 79.678 44.814 o
-13 2 -1 9.689 48.293 67.945 66.981 o
-13 2 0 232.367 311.253 80.848 41.731 o
-13 2 1 88.996 127.487 57.289 86.148 o
-13 2 2 769.354 703.473 107.799 20.854 o
-13 2 3 744.621 787.713 105.575 21.433 o
-13 2 4 0.135 83.719 56.084 96.962 o
-13 2 5 48.888 40.229 46.512 135.217 o
-13 2 6 121.570 123.642 50.206 105.991 o
-13 2 7 10.857 25.292 44.200 156.603 o
-13 2 8 0.044 57.568 97.772 32.671 o
-13 2 9 49.094 88.596 46.103 133.997 o
-13 2 10 458.011 500.288 75.038 41.309 o
-13 2 11 14.821 -21.212 38.293 209.571 o
-13 2 12 65.000 47.903 50.117 115.519 o
-13 2 13 134.542 170.760 59.514 77.025 o
-13 2 14 0.469 128.661 51.350 112.752 o
-13 2 15 41.978 -41.831 46.061 141.686 o
-13 3 -3 12.166 88.802 60.346 83.326 o
-13 3 -2 1227.510 1185.460 137.380 12.394 o
-13 3 -1 97.959 226.747 89.585 36.809 o
-13 3 0 351.244 301.542 79.642 40.970 o
-13 3 1 0.897 -3.843 61.292 83.673 o
-13 3 2 167.867 28.183 64.076 69.142 o
-13 3 3 87.327 113.866 69.348 60.991 o
-13 3 4 127.300 129.587 102.676 28.562 o
-13 3 5 125.925 99.718 79.128 47.023 o
-13 3 6 933.312 744.143 105.490 20.523 o
-13 3 7 25.564 13.191 54.309 103.991 o
-13 3 8 76.224 134.101 86.422 40.251 o
-13 3 9 21.407 85.082 169.378 10.905 o
-13 3 10 146.478 120.384 47.063 115.559 o
-13 3 11 11.511 33.608 46.916 138.730 o
-13 3 12 35.301 90.966 70.085 61.632 o
-13 3 13 0.219 108.761 66.638 68.839 o
-13 3 14 121.946 189.539 75.396 50.585 o
-13 4 0 197.125 184.409 71.757 53.533 o
-13 4 1 0.996 -14.018 62.049 81.641 o
-13 4 2 352.069 276.769 73.387 47.048 o
-13 4 3 134.295 222.196 70.701 56.093 o
-13 4 4 4.701 -79.862 58.962 90.184 o
-13 4 5 1.559 -42.294 55.556 101.781 o
-13 4 6 133.858 54.932 56.854 86.811 o
-13 4 7 166.641 247.455 79.498 44.619 o
-13 4 8 11.462 38.424 57.679 92.547 o
-13 4 9 1.409 15.640 52.632 112.666 o
-13 4 10 410.954 389.779 117.001 20.499 o
-13 4 11 16.751 32.268 41.385 175.765 o
-13 4 12 124.316 186.729 48.361 109.426 o
-12 0 -8 7.703 -73.142 102.645 29.800 o
-12 0 -6 957.941 921.347 209.593 6.471 o
-12 0 -4 904.314 477.049 155.768 11.310 o
-12 0 -2 1386.590 1529.840 230.227 5.140 o
-12 0 0 431.762 568.942 104.502 24.324 o
-12 0 2 135.227 56.842 133.816 17.183 o
-12 0 4 2834.850 3130.480 228.032 4.160 o
-12 0 6 5.566 137.592 86.225 41.326 o
-12 0 8 69.607 10.124 46.919 132.279 o
-12 0 10 398.467 491.618 101.592 26.000 o
-12 0 12 1560.530 1321.550 166.636 8.659 o
-12 0 14 77.591 76.150 61.369 77.802 o
-12 0 16 50.565 8.511 92.767 36.008 o
-12 0 18 1.331 -33.829 73.025 58.944 o
-12 1 -7 301.947 40.039 114.587 22.553 o
-12 1 -6 1566.720 1710.020 292.569 3.302 o
-12 1 -5 0.076 107.166 89.123 38.978 o
-12 1 -4 70.209 68.088 101.723 29.682 o
-12 1 -3 56.661 101.523 72.404 57.200 o
-12 1 -2 682.863 704.010 112.001 20.062 o
-12 1 -1 23.937 33.615 44.548 151.225 o
-12 1 0 1622.370 1632.400 115.182 13.660 o
-12 1 1 756.642 891.562 90.081 26.443 o
-12 1 2 565.632 530.007 69.587 43.448 o
-12 1 3 4.476 18.255 35.291 246.286 o
-12 1 4 196.894 194.244 71.790 53.373 o
-12 1 5 95.929 85.067 45.419 131.273 o
-12 1 6 81.831 93.084 50.869 108.622 o
-12 1 7 7.513 16.086 34.843 251.582 o
-12 1 8 894.806 681.788 87.233 27.296 o
-12 1 9 1.834 135.269 49.698 119.419 o
-12 1 10 2.778 30.563 39.523 196.075 o
-12 1 11 11.655 82.557 45.304 144.494 o
-12 1 12 44.865 57.721 40.639 172.288 o
-12 1 13 149.925 166.752 54.192 89.523 o
-12 1 14 25.825 79.062 54.662 100.107 o
-12 1 15 40.218 -39.168 48.846 126.825 o
-12 1 16 199.066 259.927 70.917 53.634 o
-12 1 17 6.453 27.242 53.496 108.136 o
-12 1 18 175.975 130.816 79.527 45.434 o
-12 2 -7 10.893 36.615 92.899 36.158 o
-12 2 -6 306.500 205.466 131.182 17.215 o
-12 2 -5 227.758 186.236 120.470 20.522 o
-12 2 -4 211.966 145.055 120.558 20.628 o
-12 2 -3 1970.750 1562.770 270.003 3.721 o
-12 2 -2 503.884 503.442 95.175 28.084 o
-12 2 -1 96.001 112.884 50.641 107.248 o
-12 2 0 88.644 116.187 58.676 82.841 o
-12 2 1 94.899 191.033 63.342 70.250 o
-12 2 2 75.769 42.229 62.770 75.418 o
-12 2 3 108.893 49.309 46.880 124.886 o
-12 2 4 812.399 901.774 106.970 20.335 o
-12 2 5 987.440 713.178 93.404 24.044 o
-12 2 6 74.999 119.386 71.740 57.496 o
-12 2 7 360.784 450.263 83.413 36.791 o
-12 2 8 183.441 234.864 55.250 82.550 o
-12 2 9 3.184 17.224 40.146 191.890 o
-12 2 10 28.485 65.707 82.480 45.271 o
-12 2 11 100.991 14.938 37.491 188.994 o
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-12 2 13 1.192 85.481 44.470 151.180 o
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-12 2 15 238.740 234.146 63.344 63.902 o
-12 2 16 270.884 407.941 75.108 45.621 o
-12 2 17 1.406 58.883 49.361 125.381 o
-12 3 -6 182.025 455.976 200.373 7.631 o
-12 3 -5 14.483 11.415 116.431 23.120 o
-12 3 -4 31.155 -39.776 103.962 28.905 o
-12 3 -3 160.271 105.943 55.779 86.519 o
-12 3 -2 0.321 9.776 46.886 142.289 o
-12 3 -1 134.970 204.944 68.591 59.431 o
-12 3 0 24.890 134.307 66.567 67.643 o
-12 3 1 1973.070 1730.630 154.981 8.697 o
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-12 3 3 205.540 263.459 80.167 43.177 o
-12 3 4 5.258 10.861 55.761 100.350 o
-12 3 5 13.414 49.533 43.316 160.022 o
-12 3 6 0.360 103.396 56.758 94.063 o
-12 3 7 229.980 188.934 60.652 69.880 o
-12 3 8 29.697 40.230 36.903 212.711 o
-12 3 9 191.572 247.161 55.230 81.758 o
-12 3 10 40.769 139.675 50.896 110.190 o
-12 3 11 366.781 508.935 72.876 44.846 o
-12 3 12 97.877 132.691 45.531 127.287 o
-12 3 13 8.725 57.920 45.331 146.772 o
-12 3 14 9.123 -14.062 36.286 235.099 o
-12 3 15 233.637 297.153 66.852 57.677 o
-12 3 16 26.391 19.232 46.733 138.673 o
-12 4 -4 0.474 46.770 70.705 62.221 o
-12 4 -3 2313.760 2051.350 175.456 6.802 o
-12 4 -2 6.830 -94.600 83.705 44.787 o
-12 4 -1 8.481 52.015 53.277 107.748 o
-12 4 0 154.114 208.050 65.221 64.239 o
-12 4 1 33.047 102.771 84.327 43.019 o
-12 4 2 18.621 79.507 47.588 130.951 o
-12 4 3 781.683 990.746 117.640 17.551 o
-12 4 4 39.138 131.898 55.547 94.284 o
-12 4 5 1802.850 2278.130 171.478 7.452 o
-12 4 6 15.830 98.563 60.960 81.281 o
-12 4 7 144.525 147.057 70.238 57.499 o
-12 4 8 0.558 13.196 45.293 152.080 o
-12 4 9 112.074 120.127 42.014 144.062 o
-12 4 10 7.064 -38.467 41.805 178.293 o
-12 4 11 121.512 68.630 38.063 172.298 o
-12 4 12 141.872 240.734 60.159 73.617 o
-12 4 13 24.016 41.700 43.692 156.162 o
-12 4 14 53.281 39.270 44.017 149.088 o
-12 5 -1 12.312 -8.074 65.797 72.172 o
-12 5 0 138.426 48.424 111.935 24.337 o
-12 5 1 952.561 871.490 118.951 16.826 o
-12 5 2 14.752 9.102 104.357 28.761 o
-12 5 3 73.284 13.409 48.076 125.783 o
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-12 5 7 255.352 155.505 60.969 68.923 o
-12 5 8 316.186 367.425 78.706 41.812 o
-12 5 9 578.446 616.144 103.113 23.783 o
-12 5 10 5.707 -27.559 74.240 56.927 o
-12 5 11 45.767 22.634 37.937 199.907 o
-11 0 -9 824.223 538.302 113.060 19.491 o
-11 0 -7 79.380 62.693 95.621 33.432 o
-11 0 -5 365.762 383.624 156.207 12.142 o
-11 0 -3 1057.470 1215.940 208.978 6.361 o
-11 0 -1 4036.590 3988.140 340.336 2.029 o
-11 0 1 21.638 31.964 47.443 134.483 o
-11 0 3 314.957 382.893 84.683 36.922 o
-11 0 5 103.267 81.944 43.954 137.983 o
-11 0 7 2146.840 2145.680 184.863 6.444 o
-11 0 9 829.918 872.612 124.030 16.195 o
-11 0 11 249.639 336.946 135.397 16.196 o
-11 0 13 299.836 365.996 92.944 31.721 o
-11 0 15 4.098 20.550 58.453 91.159 o
-11 0 17 179.274 175.298 82.476 42.114 o
-11 0 19 10.139 15.774 67.993 67.419 o
-11 1 -9 78.337 28.247 41.160 164.364 o
-11 1 -8 488.196 652.022 118.402 19.226 o
-11 1 -7 1320.890 1462.170 141.153 11.402 o
-11 1 -6 15.240 -7.244 55.148 102.224 o
-11 1 -5 2984.230 2487.370 212.147 4.682 o
-11 1 -4 256.845 192.810 91.406 33.975 o
-11 1 -3 86.210 116.199 63.067 72.719 o
-11 1 -2 87.605 215.318 98.738 30.755 o
-11 1 -1 624.119 744.724 110.036 20.832 o
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-11 1 1 90.742 83.550 48.413 118.149 o
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-11 1 5 489.531 454.151 72.287 43.464 o
-11 1 6 1.526 -20.737 33.038 287.210 o
-11 1 7 93.537 100.259 35.629 194.699 o
-11 1 8 12.219 49.654 33.877 254.842 o
-11 1 9 1659.110 1761.370 155.906 9.077 o
-11 1 10 767.913 873.722 91.446 25.883 o
-11 1 11 451.737 413.315 61.844 55.710 o
-11 1 12 103.927 150.638 48.694 112.036 o
-11 1 13 309.495 315.273 67.862 53.900 o
-11 1 14 17.552 57.468 42.049 167.606 o
-11 1 15 14.688 -20.595 42.024 174.717 o
-11 1 16 0.715 -11.995 61.810 82.287 o
-11 1 17 110.043 111.020 45.698 126.334 o
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-11 1 19 3.211 1.542 55.955 100.156 o
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-11 3 6 1.734 0.881 58.798 90.839 o
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-11 3 8 176.344 101.469 35.171 175.020 o
-11 3 9 23.692 65.350 39.548 185.399 o
-11 3 10 1712.380 1676.990 121.895 12.449 o
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-11 3 12 80.845 137.259 50.905 106.546 o
-11 3 13 4.554 -88.592 39.553 199.692 o
-11 3 14 34.055 49.084 52.216 109.808 o
-11 3 15 13.038 75.109 44.104 152.400 o
-11 3 16 44.694 46.047 44.815 145.075 o
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8 4 11 63.150 77.683 36.258 201.961 o
8 4 12 23.193 44.298 37.487 208.095 o
8 5 8 334.543 385.982 51.564 77.279 o
8 5 9 2453.140 2309.860 130.767 9.125 o
8 5 10 335.992 285.571 60.952 63.160 o
8 6 8 363.863 319.607 80.442 39.963 o
9 0 9 93.233 342.364 94.644 32.706 o
9 0 11 13.912 -98.843 73.274 58.228 o
9 0 13 63.229 10.367 54.703 99.730 o
9 1 9 235.694 304.141 63.328 62.777 o
9 1 10 497.014 574.962 77.921 37.848 o
9 1 11 3721.310 4216.250 200.886 4.063 o
9 1 12 357.504 381.510 87.727 34.296 o
9 1 13 34.780 16.597 53.572 105.871 o
9 2 9 156.899 131.827 53.238 92.964 o
9 2 10 191.418 82.556 48.173 108.625 o
9 2 11 18.048 -74.969 53.937 106.574 o
9 2 12 319.645 321.202 62.874 60.229 o
9 3 9 0.279 13.899 34.372 262.495 o
9 3 10 1185.770 1243.730 111.236 16.716 o
9 3 11 201.075 228.889 58.587 74.353 o
9 3 12 604.329 556.190 81.514 34.104 o
9 4 9 49.786 45.725 37.125 202.959 o
9 4 10 80.976 64.659 38.431 179.986 o
9 5 9 224.048 205.727 40.884 125.789 o
10 0 10 2649.970 3053.310 242.728 3.899 o
10 1 10 765.800 804.034 101.795 22.457 o
10 1 11 84.409 23.857 67.563 65.609 o
10 2 10 795.035 852.822 108.702 20.069 o
10 2 11 16.235 6.711 61.147 83.105 o
10 3 10 20.432 34.816 93.316 35.755 o