#------------------------------------------------------------------------------
#$Date: 2020-04-25 05:16:17 +0300 (Sat, 25 Apr 2020) $
#$Revision: 251176 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243371.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_2243371
_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                 99.049(3)
_cell_angle_gamma                90
_cell_length_a                   10.6878(9)
_cell_length_b                   8.9088(7)
_cell_length_c                   21.9503(19)
_cell_volume                     2064.0(3)
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_cod_data_source_file            wm5548Isup2.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
-12 0 -4 0.320 -25.531 16.849 40.264 o
-12 0 -2 10.633 -3.283 15.656 46.092 o
-12 0 0 2.090 8.488 31.171 11.748 o
-12 0 2 61.748 -25.576 48.754 4.756 o
-12 0 4 148.963 151.216 37.157 7.165 o
-12 0 6 135.700 121.773 35.950 7.813 o
-12 0 8 199.723 162.152 45.158 4.848 o
-12 0 10 2.641 -2.705 21.580 24.518 o
-12 0 12 116.124 102.624 32.175 9.812 o
-12 1 -4 20.669 35.771 24.556 18.527 o
-12 1 -3 7.362 8.280 18.789 32.096 o
-12 1 -2 2.448 -20.830 13.342 64.007 o
-12 1 -1 74.236 54.812 15.732 37.471 o
-12 1 0 52.770 23.712 21.227 23.840 o
-12 1 1 19.026 30.739 12.403 68.889 o
-12 1 2 216.598 218.590 32.785 7.661 o
-12 1 3 70.550 61.167 14.269 43.841 o
-12 1 4 0.318 -1.797 9.449 127.943 o
-12 1 5 172.267 114.691 26.335 12.464 o
-12 1 6 269.587 228.395 35.423 6.292 o
-12 1 7 0.232 -5.475 13.149 66.106 o
-12 1 8 0.039 8.320 17.437 37.471 o
-12 1 9 9.867 -12.697 15.317 48.180 o
-12 1 10 32.110 8.812 14.839 49.000 o
-12 1 11 2.990 5.452 35.194 9.220 o
-12 1 12 61.009 82.781 22.098 20.917 o
-12 2 -3 0.176 2.127 15.293 48.827 o
-12 2 -2 14.261 14.659 15.601 45.712 o
-12 2 -1 0.704 -9.624 14.048 57.888 o
-12 2 0 22.904 25.416 15.841 43.368 o
-12 2 1 19.526 11.887 15.689 44.942 o
-12 2 2 104.178 69.090 32.174 10.116 o
-12 2 3 86.620 77.440 18.340 27.426 o
-12 2 4 6.103 -5.913 12.871 68.353 o
-12 2 5 41.383 24.787 22.860 20.985 o
-12 2 6 3.913 -8.143 12.195 76.364 o
-12 2 7 1.551 -25.796 17.961 35.401 o
-12 2 8 11.041 9.667 13.947 57.399 o
-12 2 9 5.347 -15.315 11.753 81.954 o
-12 2 10 52.493 73.188 38.638 7.425 o
-12 2 11 24.013 19.541 20.896 25.493 o
-12 3 0 0.003 -5.020 20.963 26.019 o
-12 3 1 5.253 -14.663 13.716 60.343 o
-12 3 2 49.208 28.640 18.120 32.060 o
-12 3 3 34.031 41.163 25.695 16.740 o
-12 3 4 70.613 59.818 18.678 28.197 o
-12 3 5 229.917 210.230 34.839 6.918 o
-12 3 6 49.766 82.534 18.458 29.375 o
-12 3 7 35.992 -4.186 14.622 50.440 o
-12 3 8 7.792 21.768 14.014 56.590 o
-11 0 -9 126.529 148.930 30.969 10.059 o
-11 0 -7 0.323 -5.151 18.943 31.857 o
-11 0 -5 290.014 326.793 44.059 4.225 o
-11 0 -3 82.834 77.216 25.735 15.476 o
-11 0 -1 44.482 52.496 15.805 40.411 o
-11 0 1 46.790 52.074 9.526 91.206 o
-11 0 3 55.412 54.333 21.580 22.530 o
-11 0 5 885.000 839.311 139.869 0.452 o
-11 0 7 0.955 12.579 29.972 12.701 o
-11 0 9 29.049 -12.982 49.553 4.638 o
-11 0 11 14.778 -1.767 32.769 10.605 o
-11 0 13 54.706 50.158 39.984 6.979 o
-11 0 15 28.905 12.971 16.324 40.970 o
-11 1 -9 31.308 20.477 13.334 59.117 o
-11 1 -8 11.508 -4.203 12.156 75.721 o
-11 1 -7 44.965 2.916 13.191 59.501 o
-11 1 -6 99.585 85.958 15.698 33.060 o
-11 1 -5 0.002 -3.816 10.057 113.035 o
-11 1 -4 0.004 -4.363 12.689 71.014 o
-11 1 -3 46.090 68.298 12.319 59.611 o
-11 1 -2 47.885 29.544 14.309 49.179 o
-11 1 -1 14.429 17.305 12.322 71.850 o
-11 1 0 0.346 9.383 9.691 120.079 o
-11 1 1 103.286 110.705 16.143 30.140 o
-11 1 2 364.640 401.270 27.401 5.999 o
-11 1 3 1.591 4.786 11.032 93.160 o
-11 1 4 110.402 86.668 23.777 16.863 o
-11 1 5 95.453 84.403 14.476 37.684 o
-11 1 6 21.185 23.462 12.970 63.638 o
-11 1 7 5.054 1.570 15.689 46.164 o
-11 1 8 22.086 9.242 7.565 173.234 o
-11 1 9 69.596 67.744 12.084 55.692 o
-11 1 10 20.881 23.022 14.131 54.211 o
-11 1 11 45.033 30.279 19.611 27.834 o
-11 1 12 104.587 100.671 15.753 31.558 o
-11 1 13 7.938 -7.756 13.564 61.439 o
-11 1 14 66.772 85.931 24.898 16.693 o
-11 1 15 5.417 -3.674 30.571 12.216 o
-11 1 16 64.735 54.390 13.337 50.332 o
-11 2 -8 269.481 308.041 31.861 6.768 o
-11 2 -7 19.029 3.034 15.513 46.290 o
-11 2 -6 24.089 -1.986 10.586 95.462 o
-11 2 -5 211.250 266.975 32.331 7.584 o
-11 2 -4 584.109 592.929 42.260 2.558 o
-11 2 -3 449.796 464.223 47.273 2.946 o
-11 2 -2 5.146 0.447 13.243 64.676 o
-11 2 -1 18.404 5.153 12.242 73.112 o
-11 2 0 69.764 75.898 16.975 32.546 o
-11 2 1 2.867 8.260 11.579 84.115 o
-11 2 2 1.610 -15.007 10.855 96.715 o
-11 2 3 20.082 26.285 13.916 55.708 o
-11 2 4 13.768 -8.046 11.006 91.407 o
-11 2 5 11.918 11.822 13.217 63.503 o
-11 2 6 0.350 1.207 10.906 95.945 o
-11 2 7 56.431 56.593 15.530 40.164 o
-11 2 8 173.952 142.288 20.942 16.582 o
-11 2 9 37.383 0.674 10.408 93.692 o
-11 2 10 70.154 101.084 17.079 31.116 o
-11 2 11 255.938 296.539 30.051 7.514 o
-11 2 12 61.828 51.120 14.956 42.463 o
-11 2 13 58.134 34.564 14.357 47.131 o
-11 2 14 133.397 129.306 17.123 24.519 o
-11 2 15 16.529 -12.617 15.668 45.669 o
-11 3 -7 69.756 12.648 13.357 53.087 o
-11 3 -6 544.659 643.312 48.273 2.319 o
-11 3 -5 14.037 11.533 11.938 76.948 o
-11 3 -4 24.474 34.033 13.961 54.318 o
-11 3 -3 248.508 261.780 31.613 7.376 o
-11 3 -2 16.164 21.398 14.368 53.111 o
-11 3 -1 230.545 221.723 29.935 8.467 o
-11 3 0 287.475 329.081 32.004 6.406 o
-11 3 1 167.676 204.896 25.851 11.831 o
-11 3 2 1.832 5.036 12.977 67.447 o
-11 3 3 225.385 227.082 26.898 9.757 o
-11 3 4 63.267 73.872 17.040 32.977 o
-11 3 5 1.352 5.244 18.804 32.244 o
-11 3 6 20.206 -2.079 12.996 65.294 o
-11 3 7 7.294 -1.773 12.025 78.026 o
-11 3 8 27.864 38.912 18.198 32.686 o
-11 3 9 31.294 28.726 13.588 56.492 o
-11 3 10 0.242 18.507 16.557 41.317 o
-11 3 11 221.990 220.517 25.800 10.413 o
-11 3 12 368.116 421.904 30.755 5.307 o
-11 3 13 344.584 384.363 40.015 4.316 o
-11 3 14 161.053 130.421 17.296 22.104 o
-11 4 -5 22.959 3.849 19.357 29.877 o
-11 4 -4 73.889 67.985 19.541 25.684 o
-11 4 -3 1.540 8.210 14.844 51.544 o
-11 4 -2 131.567 145.276 25.355 13.853 o
-11 4 -1 12.475 7.453 13.524 60.924 o
-11 4 0 115.659 99.811 24.472 15.739 o
-11 4 1 0.067 19.039 12.168 75.875 o
-11 4 2 420.678 407.794 53.736 2.670 o
-11 4 3 765.530 830.106 61.119 1.351 o
-11 4 4 136.044 152.676 21.411 17.489 o
-11 4 5 234.577 215.444 31.606 7.856 o
-11 4 6 10.513 9.823 12.333 73.010 o
-11 4 7 137.884 126.829 20.422 19.214 o
-11 4 8 8.858 -1.327 10.560 100.373 o
-11 4 9 51.446 57.856 16.455 36.777 o
-11 4 10 130.802 112.221 44.486 5.354 o
-11 4 11 55.998 62.335 17.622 32.123 o
-11 4 12 7.344 13.514 22.481 22.444 o
-11 5 -1 9.534 4.789 14.663 52.364 o
-11 5 0 34.446 29.454 21.248 24.268 o
-11 5 1 41.326 40.517 16.041 40.204 o
-11 5 2 83.355 38.183 26.473 15.060 o
-11 5 3 0.281 -12.492 13.439 63.283 o
-11 5 4 22.915 -3.366 16.208 42.357 o
-11 5 5 111.602 138.151 37.497 7.358 o
-11 5 6 325.157 290.703 39.026 4.881 o
-11 5 7 37.617 28.350 15.661 42.920 o
-11 5 8 37.318 48.473 17.192 35.440 o
-10 0 -8 581.792 502.650 76.044 1.395 o
-10 0 -6 23.824 -16.252 17.080 38.197 o
-10 0 -4 290.506 326.439 37.453 5.272 o
-10 0 -2 162.497 183.946 20.049 17.062 o
-10 0 0 138.301 87.650 15.856 28.486 o
-10 0 2 610.343 580.973 35.182 2.829 o
-10 0 4 532.183 534.150 65.279 1.762 o
-10 0 6 298.261 342.827 47.181 3.758 o
-10 0 8 9.477 -18.991 12.279 74.553 o
-10 0 10 28.979 17.891 9.371 112.506 o
-10 0 12 77.836 65.278 17.074 32.004 o
-10 0 14 158.180 161.538 19.275 18.697 o
-10 0 16 16.688 1.475 12.274 73.359 o
-10 0 18 2.272 2.899 10.470 103.410 o
-10 1 -9 90.493 106.454 17.221 28.776 o
-10 1 -8 24.333 8.605 10.403 97.059 o
-10 1 -7 532.913 560.659 45.240 2.628 o
-10 1 -6 66.085 57.673 13.192 50.630 o
-10 1 -5 142.732 142.497 18.545 21.103 o
-10 1 -4 186.642 205.821 21.200 14.530 o
-10 1 -3 75.920 68.834 12.219 53.198 o
-10 1 -2 207.625 179.583 13.030 21.826 o
-10 1 -1 0.322 1.055 5.003 453.110 o
-10 1 0 107.371 88.685 14.718 34.982 o
-10 1 1 239.709 226.762 20.628 12.586 o
-10 1 2 294.389 295.554 26.604 7.951 o
-10 1 3 11.547 13.170 11.308 85.761 o
-10 1 4 212.594 164.488 25.480 11.459 o
-10 1 5 1.113 -0.824 6.711 252.318 o
-10 1 6 101.981 87.574 11.401 49.044 o
-10 1 7 39.215 30.634 16.411 39.148 o
-10 1 8 34.406 23.486 9.784 100.527 o
-10 1 9 38.806 34.377 13.463 55.807 o
-10 1 10 2.555 -3.331 6.752 247.307 o
-10 1 11 0.159 4.124 6.158 297.141 o
-10 1 12 37.466 26.419 10.018 94.586 o
-10 1 13 17.613 -3.869 11.934 77.421 o
-10 1 14 152.334 156.142 11.341 32.319 o
-10 1 15 12.812 13.059 7.957 165.210 o
-10 1 16 6.256 -16.966 6.371 270.738 o
-10 1 17 25.179 28.590 12.483 67.102 o
-10 1 18 49.278 73.920 17.692 31.968 o
-10 1 19 1.279 3.735 16.890 39.968 o
-10 2 -9 226.719 210.765 37.769 6.152 o
-10 2 -8 196.794 187.528 22.750 13.339 o
-10 2 -7 139.854 172.950 20.755 17.618 o
-10 2 -6 207.720 194.912 22.697 12.905 o
-10 2 -5 166.735 161.974 19.567 17.905 o
-10 2 -4 187.020 162.213 21.914 14.764 o
-10 2 -3 7.721 15.881 8.664 143.536 o
-10 2 -2 70.638 67.010 10.854 64.346 o
-10 2 -1 287.211 363.744 37.257 5.190 o
-10 2 0 38.364 29.261 12.212 66.876 o
-10 2 1 144.101 134.117 18.994 20.632 o
-10 2 2 0.705 3.875 9.140 135.775 o
-10 2 3 7.649 6.452 9.669 118.464 o
-10 2 4 2.084 0.102 8.621 152.743 o
-10 2 5 160.057 154.281 20.700 17.183 o
-10 2 6 219.522 201.765 23.160 12.147 o
-10 2 7 254.912 276.182 26.534 8.853 o
-10 2 8 54.085 49.538 30.691 11.656 o
-10 2 9 46.326 54.139 20.642 24.797 o
-10 2 10 288.960 342.070 37.234 5.264 o
-10 2 11 416.162 483.621 30.357 4.647 o
-10 2 12 494.748 564.107 41.635 2.974 o
-10 2 13 1074.070 1133.110 68.177 0.840 o
-10 2 14 556.193 604.692 38.993 2.805 o
-10 2 15 71.701 107.959 19.370 25.069 o
-10 2 16 1.490 25.862 13.239 63.719 o
-10 2 17 74.594 70.657 11.128 60.473 o
-10 2 18 0.000 -14.589 10.344 106.869 o
-10 3 -9 230.982 268.560 30.263 7.998 o
-10 3 -8 376.444 401.337 45.233 3.521 o
-10 3 -7 59.492 61.584 13.707 48.488 o
-10 3 -6 91.318 88.141 14.882 36.551 o
-10 3 -5 172.488 194.471 20.743 15.714 o
-10 3 -4 5.176 16.067 23.889 19.904 o
-10 3 -3 3.698 4.665 8.351 160.297 o
-10 3 -2 27.803 18.125 12.125 71.320 o
-10 3 -1 2.527 -0.211 9.362 129.521 o
-10 3 0 53.657 42.882 13.391 53.042 o
-10 3 1 75.873 51.651 14.168 44.245 o
-10 3 2 0.772 10.506 9.254 131.088 o
-10 3 3 3.014 8.267 9.087 135.356 o
-10 3 4 21.027 19.428 23.649 20.067 o
-10 3 5 0.024 -10.826 9.235 134.060 o
-10 3 6 0.410 6.162 15.526 47.261 o
-10 3 7 60.106 52.635 14.755 43.550 o
-10 3 8 711.379 744.781 64.407 1.403 o
-10 3 9 2.049 -16.091 10.038 112.903 o
-10 3 10 186.441 150.259 18.085 18.786 o
-10 3 11 419.948 431.428 36.839 4.086 o
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-10 3 14 460.154 536.607 34.671 3.725 o
-10 3 15 60.725 43.002 11.739 63.747 o
-10 3 16 103.310 111.902 18.800 24.174 o
-10 3 17 23.964 15.098 23.889 19.663 o
-10 4 -9 22.489 28.441 15.251 46.515 o
-10 4 -8 0.152 -12.749 14.113 57.396 o
-10 4 -7 24.264 24.799 12.141 71.191 o
-10 4 -6 53.440 35.451 12.751 58.321 o
-10 4 -5 46.869 40.417 12.509 61.096 o
-10 4 -4 0.013 -4.043 8.190 170.440 o
-10 4 -3 54.813 45.045 13.387 52.669 o
-10 4 -2 0.005 -7.735 18.227 34.416 o
-10 4 -1 35.017 41.774 12.919 60.031 o
-10 4 0 442.260 409.189 35.971 4.107 o
-10 4 1 568.867 606.112 44.905 2.459 o
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-10 4 3 5.271 -11.590 18.342 33.847 o
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-10 4 5 96.120 92.093 17.770 27.568 o
-10 4 6 569.053 566.560 42.358 2.650 o
-10 4 7 24.066 19.024 12.542 67.628 o
-10 4 8 372.092 440.133 36.503 4.409 o
-10 4 9 194.380 156.621 22.667 13.995 o
-10 4 10 41.147 18.402 10.478 87.872 o
-10 4 11 475.314 498.064 33.778 3.826 o
-10 4 12 46.954 51.993 17.664 32.977 o
-10 4 13 212.098 236.080 29.333 8.878 o
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-10 4 15 11.145 3.821 14.564 52.977 o
-10 5 -7 6.712 -6.506 11.784 81.296 o
-10 5 -6 47.064 23.038 14.965 45.890 o
-10 5 -5 37.069 47.123 12.346 63.911 o
-10 5 -4 66.663 68.448 13.200 49.449 o
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-10 5 -2 2.336 3.174 11.867 80.619 o
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-10 5 1 13.523 6.515 15.654 45.728 o
-10 5 2 399.542 416.629 38.849 4.035 o
-10 5 3 954.019 820.501 147.652 0.407 o
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-10 5 5 249.934 219.932 46.941 4.229 o
-10 5 6 237.023 184.002 23.185 11.881 o
-10 5 7 16.820 15.804 16.035 43.131 o
-10 5 8 0.969 -23.385 10.701 99.641 o
-10 5 9 0.697 50.782 27.802 14.631 o
-10 5 10 3.600 -5.527 10.865 96.115 o
-10 5 11 0.829 9.709 10.149 109.425 o
-10 5 12 22.537 15.733 11.120 85.327 o
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-10 6 -3 18.107 -25.366 13.726 58.981 o
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-9 0 -7 1030.910 1291.760 91.368 0.646 o
-9 0 -5 11.621 4.287 9.726 116.030 o
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-9 1 -1 168.216 173.727 15.983 21.788 o
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-9 1 3 144.437 158.852 15.707 24.813 o
-9 1 4 20.052 14.078 6.143 245.020 o
-9 1 5 24.976 17.294 10.246 97.912 o
-9 1 6 7.909 2.735 5.521 346.388 o
-9 1 7 29.938 13.445 12.748 65.065 o
-9 1 8 67.140 64.273 20.900 23.223 o
-9 1 9 74.710 65.987 9.669 72.984 o
-9 1 10 23.541 25.952 7.450 166.570 o
-9 1 11 103.470 84.808 11.747 47.388 o
-9 1 12 67.835 62.868 7.683 99.783 o
-9 1 13 1.271 -6.781 5.523 371.023 o
-9 1 14 9.116 -3.364 9.193 131.445 o
-9 1 15 187.578 223.806 17.068 17.595 o
-9 1 16 16.413 -0.626 7.312 196.061 o
-9 1 17 3.513 -10.764 11.227 90.075 o
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-9 1 20 216.672 270.992 21.670 12.032 o
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-9 2 -7 165.672 138.797 18.297 20.131 o
-9 2 -6 312.745 321.653 26.275 7.523 o
-9 2 -5 0.004 -6.799 7.924 182.101 o
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