#------------------------------------------------------------------------------
#$Date: 2020-11-26 07:08:40 +0200 (Thu, 26 Nov 2020) $
#$Revision: 259255 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022284.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_2022284
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           ' C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  ' C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.027(2)
_cell_angle_gamma                90
_cell_length_a                   40.6637(9)
_cell_length_b                   4.52749(12)
_cell_length_c                   12.7049(3)
_cell_volume                     2316.12(10)
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_cod_data_source_file            jx3059ye18a_100Ksup3.hkl
_cod_data_source_block           ye18a_100K
_shelx_refln_list_code           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
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
-49 -1 0 184.459 149.914 18.396 239.809 o
-49 1 1 256.340 212.966 25.957 120.709 o
-49 1 2 204.497 182.028 15.662 301.358 o
-49 1 3 1.748 13.881 13.420 514.125 o
-48 0 3 49.367 47.607 17.768 289.875 o
-48 0 4 58.028 71.691 16.511 332.129 o
-48 0 5 2.348 -9.581 13.267 526.198 o
-47 -1 -2 85.891 65.134 13.910 455.244 o
-47 -1 -1 7.317 -2.979 13.855 482.395 o
-47 -1 0 1057.580 1057.330 55.404 19.070 o
-47 1 1 686.889 705.927 32.516 50.744 o
-47 1 2 1325.130 1299.970 74.412 11.148 o
-47 1 3 7.767 28.718 22.114 189.258 o
-47 1 4 235.703 221.058 31.419 86.374 o
-47 1 5 397.994 410.512 31.337 74.664 o
-47 1 6 290.898 324.473 21.919 147.885 o
-46 -2 0 383.667 386.587 29.644 83.053 o
-46 0 1 204.596 210.328 34.202 74.815 o
-46 0 2 222.150 183.389 32.895 80.397 o
-46 0 3 131.359 151.693 19.501 225.471 o
-46 0 4 712.330 771.558 38.938 39.037 o
-46 0 5 1.793 -5.227 10.701 808.769 o
-46 0 6 81.533 77.347 23.347 166.770 o
-46 0 7 71.249 85.003 22.900 173.572 o
-46 0 8 494.786 447.113 25.296 92.033 o
-46 2 1 538.856 489.629 36.169 53.097 o
-46 2 2 180.104 198.804 17.020 268.335 o
-46 2 3 327.449 337.595 21.155 148.795 o
-46 2 4 197.521 196.270 18.087 237.968 o
-45 -1 -4 25.513 -14.265 15.321 393.770 o
-45 -1 -3 227.561 216.273 22.967 152.450 o
-45 -1 -2 9.285 0.862 11.251 731.316 o
-45 -1 -1 387.116 376.535 25.408 105.167 o
-45 -1 0 421.780 484.103 45.768 38.467 o
-45 1 1 1156.820 1138.290 70.280 13.128 o
-45 1 2 132.492 143.381 28.745 108.215 o
-45 1 3 39.574 18.221 21.424 201.058 o
-45 1 4 15.743 34.813 23.658 165.240 o
-45 1 5 89.409 115.914 20.601 210.585 o
-45 1 6 1267.360 1248.370 73.410 11.679 o
-45 1 7 210.218 225.642 21.092 178.455 o
-45 1 8 65.675 53.339 11.747 642.934 o
-44 -2 -2 17.792 3.640 10.683 809.530 o
-44 -2 -1 44.043 36.944 16.584 333.406 o
-44 -2 0 234.499 262.627 31.189 86.738 o
-44 0 1 1362.960 1509.350 59.364 13.805 o
-44 0 2 983.958 1050.130 72.501 13.474 o
-44 0 3 45.260 28.202 15.820 366.379 o
-44 0 4 158.470 183.768 19.492 218.211 o
-44 0 5 583.194 588.631 28.946 66.886 o
-44 0 6 56.820 75.913 16.394 336.630 o
-44 0 7 7.916 22.379 22.110 189.365 o
-44 0 8 20.241 15.025 12.000 640.697 o
-44 0 9 238.659 237.371 20.467 181.752 o
-44 2 1 109.480 103.942 14.194 421.028 o
-44 2 2 138.514 125.652 14.854 371.325 o
-44 2 3 241.903 292.417 37.197 62.134 o
-44 2 4 17.544 19.259 16.016 360.335 o
-44 2 5 307.165 297.395 24.327 125.259 o
-44 2 6 667.772 666.833 44.955 33.891 o
-44 2 7 202.725 169.468 21.576 176.680 o
-43 -1 -5 49.657 43.096 18.634 263.985 o
-43 -1 -4 355.264 277.169 41.645 48.553 o
-43 -1 -3 374.260 368.155 34.526 65.528 o
-43 -1 -2 147.936 166.161 22.226 174.124 o
-43 -1 -1 437.134 441.228 33.133 65.918 o
-43 -1 0 99.478 130.170 33.585 80.734 o
-43 1 1 2527.130 2610.630 120.283 3.720 o
-43 1 2 215.723 258.965 41.102 52.208 o
-43 1 3 17.498 44.480 24.431 154.879 o
-43 1 4 168.415 170.140 36.331 67.824 o
-43 1 5 970.591 1065.530 76.931 12.310 o
-43 1 6 367.521 391.507 26.122 102.033 o
-43 1 7 58.311 72.481 13.054 523.971 o
-43 1 8 412.533 373.021 35.598 60.849 o
-43 1 9 106.982 91.430 10.535 726.170 o
-42 -2 -3 134.297 137.594 17.897 264.929 o
-42 -2 -2 310.277 326.456 32.978 74.285 o
-42 -2 -1 341.401 374.705 40.062 51.354 o
-42 -2 0 650.353 853.177 61.612 20.048 o
-42 0 1 1412.900 1531.350 65.261 12.139 o
-42 0 2 43.291 42.031 18.639 264.348 o
-42 0 3 1314.330 1375.440 61.572 13.953 o
-42 0 4 31.373 20.220 16.134 354.152 o
-42 0 5 3.374 5.723 12.474 595.122 o
-42 0 6 551.452 538.155 40.917 43.031 o
-42 0 7 92.581 78.185 33.311 82.551 o
-42 0 8 76.731 87.665 30.978 95.488 o
-42 0 9 32.059 28.160 13.631 494.411 o
-42 0 10 671.085 667.763 32.019 53.152 o
-42 2 1 57.520 57.071 18.302 272.234 o
-42 2 2 23.792 12.305 15.964 362.493 o
-42 2 3 352.303 341.300 25.272 111.199 o
-42 2 4 104.376 122.967 17.934 271.465 o
-42 2 5 588.388 618.737 34.690 52.155 o
-42 2 6 146.700 188.694 20.119 207.638 o
-42 2 7 2103.630 1988.740 84.138 6.665 o
-42 2 8 746.237 842.046 50.019 26.695 o
-41 -3 -1 337.930 366.556 26.521 103.332 o
-41 -3 0 802.037 935.416 45.781 28.578 o
-41 -1 -6 155.811 168.921 27.498 116.182 o
-41 -1 -5 1.174 9.565 21.323 203.690 o
-41 -1 -4 196.683 217.372 40.789 53.536 o
-41 -1 -3 64.845 79.484 28.416 113.609 o
-41 -1 -2 242.455 231.838 27.510 109.215 o
-41 -1 -1 153.580 142.168 24.565 144.874 o
-41 -1 0 308.145 353.621 33.369 72.326 o
-41 1 1 1113.600 1229.760 89.411 9.155 o
-41 1 2 1080.560 1151.480 83.133 10.454 o
-41 1 3 176.112 168.732 37.917 62.330 o
-41 1 5 151.992 161.553 38.975 59.464 o
-41 1 6 1521.170 1528.380 95.642 7.204 o
-41 1 7 258.148 235.004 28.369 102.335 o
-41 1 8 314.744 329.237 29.230 91.016 o
-41 1 9 234.403 257.167 17.986 222.062 o
-41 1 10 247.401 250.013 24.380 133.666 o
-41 3 1 374.078 398.898 28.004 90.993 o
-41 3 2 102.539 79.556 13.789 452.866 o
-41 3 3 169.045 151.961 17.499 265.483 o
-41 3 4 371.200 432.049 27.938 90.323 o
-40 -2 -4 128.274 129.543 14.178 407.117 o
-40 -2 -3 757.636 746.480 35.420 42.822 o
-40 -2 -2 133.793 164.810 21.151 192.725 o
-40 -2 -1 890.716 985.876 68.536 15.291 o
-40 -2 0 101.877 95.118 31.260 93.265 o
-40 0 1 2678.290 2742.350 91.780 4.615 o
-40 0 2 64.995 77.360 23.019 172.314 o
-40 0 3 4080.980 4336.610 159.307 1.744 o
-40 0 4 419.331 482.216 52.278 30.438 o
-40 0 5 5.667 11.560 12.485 593.783 o
-40 0 6 1030.380 961.786 56.230 19.361 o
-40 0 7 26.994 29.957 19.652 239.041 o
-40 0 8 183.820 197.705 42.826 48.982 o
-40 0 9 6.196 13.749 22.506 182.798 o
-40 0 10 17.104 11.208 11.747 669.434 o
-40 0 11 19.908 18.562 11.705 673.004 o
-40 2 1 172.926 178.516 41.830 51.496 o
-40 2 2 125.423 128.737 20.015 217.316 o
-40 2 3 168.851 181.895 20.446 198.759 o
-40 2 4 62.697 66.586 17.028 312.384 o
-40 2 5 26.941 26.337 14.983 410.454 o
-40 2 6 696.535 718.846 41.580 36.742 o
-40 2 7 419.536 386.200 29.495 81.494 o
-40 2 8 45.686 63.060 11.423 687.456 o
-40 2 9 330.054 390.180 22.791 129.480 o
-39 -3 -2 153.376 187.775 21.953 176.294 o
-39 -3 -1 8.298 -26.345 18.731 263.929 o
-39 -3 0 77.895 65.944 22.050 187.125 o
-39 -1 -7 52.730 47.246 21.495 198.676 o
-39 -1 -6 88.382 183.660 33.898 79.017 o
-39 -1 -5 25.764 81.019 32.112 89.548 o
-39 -1 -4 1023.850 1002.000 47.665 23.607 o
-39 -1 -3 1632.180 1621.830 64.289 11.063 o
-39 -1 -2 388.723 435.494 37.683 55.089 o
-39 -1 -1 343.386 400.902 37.863 56.347 o
-39 -1 0 210.775 222.207 31.677 85.993 o
-39 1 1 681.685 725.338 58.092 22.322 o
-39 1 2 29.398 47.934 21.990 190.733 o
-39 1 3 1540.800 1563.730 68.016 10.951 o
-39 1 5 2413.670 2748.860 141.675 3.060 o
-39 1 6 319.300 373.838 54.393 29.491 o
-39 1 7 400.230 434.183 53.115 29.955 o
-39 1 8 320.584 309.316 31.753 79.251 o
-39 1 9 163.289 180.499 22.710 164.977 o
-39 1 10 239.816 231.397 20.061 188.161 o
-39 3 1 265.628 269.745 19.230 191.476 o
-39 3 2 150.933 157.047 13.019 447.671 o
-39 3 3 197.923 225.776 14.937 317.494 o
-39 3 4 843.726 932.229 36.771 36.030 o
-39 3 5 168.936 180.969 17.313 266.487 o
-39 3 6 24.838 36.880 9.587 993.314 o
-38 -2 -6 15.354 10.929 10.934 772.650 o
-38 -2 -5 149.224 155.130 17.481 270.715 o
-38 -2 -4 577.580 588.202 25.113 79.140 o
-38 -2 -3 47.969 60.935 12.632 564.937 o
-38 -2 -2 142.161 133.286 15.860 327.841 o
-38 -2 -1 54.011 30.854 27.270 123.974 o
-38 -2 0 270.827 246.273 45.277 42.874 o
-38 0 1 91.866 99.643 26.676 127.596 o
-38 0 2 4689.300 4809.010 123.586 1.816 o
-38 0 3 1532.560 1624.140 96.330 7.025 o
-38 0 4 6191.570 6389.250 188.157 0.945 o
-38 0 5 2814.010 3133.220 121.834 3.253 o
-38 0 6 7.500 19.322 18.171 280.323 o
-38 0 7 1082.200 1127.950 59.651 16.892 o
-38 0 8 1038.880 1085.230 92.075 9.032 o
-38 0 9 646.658 764.778 73.622 15.005 o
-38 0 10 77.942 88.507 18.939 250.800 o
-38 0 11 554.868 549.895 31.399 62.793 o
-38 2 1 127.671 126.049 21.635 187.520 o
-38 2 2 348.855 346.515 33.656 69.829 o
-38 2 3 480.065 482.534 32.271 65.642 o
-38 2 4 188.406 195.693 22.849 159.604 o
-38 2 5 206.094 181.079 27.069 116.466 o
-38 2 6 557.558 528.890 40.340 43.953 o
-38 2 7 380.237 425.277 34.812 63.369 o
-38 2 8 232.065 267.895 26.867 113.367 o
-38 2 9 354.705 296.270 41.340 49.042 o
-38 2 10 50.845 60.931 11.238 707.116 o
-37 -3 -4 55.645 45.938 13.720 480.802 o
-37 -3 -3 972.202 1032.590 32.866 34.901 o
-37 -3 -2 195.996 191.964 18.322 233.746 o
-37 -3 -1 65.495 77.043 22.080 187.021 o
-37 -3 0 306.082 396.521 43.365 44.935 o
-37 -1 -8 64.554 99.145 22.095 186.187 o
-37 -1 -7 104.531 104.794 18.672 252.959 o
-37 -1 -6 204.677 215.530 22.858 156.494 o
-37 -1 -5 641.643 675.339 46.784 32.272 o
-37 -1 -4 775.299 788.846 44.993 30.913 o
-37 -1 -3 1263.000 1169.360 57.783 16.070 o
-37 -1 -2 403.137 364.749 52.368 31.019 o
-37 -1 -1 847.731 779.598 50.778 25.263 o
-37 -1 0 673.708 634.587 46.017 32.901 o
-37 1 1 656.953 641.764 49.296 29.788 o
-37 1 2 1018.100 996.861 58.656 18.254 o
-37 1 3 428.097 395.675 37.064 56.064 o
-37 1 4 2897.540 2868.300 89.001 4.359 o
-37 1 5 1608.390 1675.740 113.544 5.403 o
-37 1 6 161.170 178.236 40.628 54.637 o
-37 1 7 706.990 716.883 71.256 15.742 o
-37 1 8 472.607 533.921 42.809 41.700 o
-37 1 9 15.827 23.740 14.273 453.451 o
-37 1 10 261.105 247.081 25.779 120.340 o
-37 1 11 652.663 515.463 63.035 20.302 o
-37 3 1 49.935 58.174 10.814 763.065 o
-37 3 2 156.424 153.316 15.350 337.762 o
-37 3 3 361.062 375.149 23.368 121.891 o
-37 3 4 260.013 245.644 30.589 89.075 o
-37 3 5 115.604 91.424 16.082 334.226 o
-37 3 6 567.979 606.399 32.441 58.198 o
-37 3 7 19.149 21.037 10.104 901.676 o
-37 3 8 217.896 235.913 23.686 144.456 o
-36 -2 -7 204.329 218.168 19.554 204.848 o
-36 -2 -6 349.759 382.339 26.898 99.449 o
-36 -2 -5 24.344 16.675 14.814 420.576 o
-36 -2 -4 669.519 750.347 31.732 51.973 o
-36 -2 -3 141.719 151.042 18.513 246.168 o
-36 -2 -2 184.055 164.551 19.501 215.053 o
-36 -2 -1 81.581 66.192 15.791 358.031 o
-36 -2 0 121.227 98.270 39.617 58.246 o
-36 0 1 4.519 101.327 110.280 7.614 o
-36 0 2 11913.000 12601.400 220.913 0.326 o
-36 0 3 2826.060 3030.750 130.866 3.035 o
-36 0 4 8761.770 9224.270 229.340 0.516 o
-36 0 5 0.587 6.090 19.338 247.658 o
-36 0 6 1.376 26.939 25.757 139.569 o
-36 0 7 16.910 7.272 16.702 331.657 o
-36 0 8 9.113 6.278 16.291 348.834 o
-36 0 9 81.191 82.966 35.881 71.348 o
-36 0 10 1351.200 1365.650 62.926 13.427 o
-36 0 11 162.477 215.651 24.466 142.380 o
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-36 2 1 354.163 356.038 35.128 64.535 o
-36 2 2 231.272 205.480 29.791 95.805 o
-36 2 3 156.910 159.945 27.572 115.766 o
-36 2 4 244.557 208.588 24.279 137.030 o
-36 2 5 70.044 65.077 21.591 195.533 o
-36 2 6 18.989 39.391 29.552 105.919 o
-36 2 7 32.396 52.297 27.387 123.083 o
-36 2 8 310.232 295.805 42.515 47.336 o
-36 2 9 167.822 142.727 24.530 144.189 o
-36 2 10 251.289 278.988 22.810 147.299 o
-35 -3 -5 63.411 72.766 12.742 546.638 o
-35 -3 -4 379.842 344.317 22.848 125.424 o
-35 -3 -3 426.961 429.168 21.154 125.191 o
-35 -3 -2 114.167 114.055 31.162 93.374 o
-35 -3 -1 305.727 285.635 41.619 49.395 o
-35 -3 0 867.668 1072.730 72.135 14.025 o
-35 -1 -9 338.578 332.831 28.544 93.002 o
-35 -1 -8 862.972 897.674 37.783 34.954 o
-35 -1 -7 73.496 70.475 18.311 269.481 o
-35 -1 -6 226.616 226.736 22.990 151.679 o
-35 -1 -5 67.180 53.113 16.712 324.348 o
-35 -1 -4 1191.280 1183.940 43.768 22.189 o
-35 -1 -3 59.814 149.533 27.369 121.559 o
-35 -1 -2 1590.200 1478.980 67.233 11.059 o
-35 -1 -1 154.802 115.225 24.629 145.028 o
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-35 1 3 1505.180 1445.200 114.023 5.604 o
-35 1 4 234.281 249.214 29.257 97.754 o
-35 1 6 462.791 442.494 61.715 22.366 o
-35 1 7 823.538 760.289 76.063 13.591 o
-35 1 8 443.535 392.643 52.486 30.411 o
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-35 1 11 293.197 296.990 19.962 172.456 o
-35 3 1 232.020 211.820 18.907 211.175 o
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-35 3 3 116.345 129.025 19.050 239.852 o
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-35 3 5 77.535 89.463 18.589 260.032 o
-35 3 6 297.627 337.177 28.347 96.688 o
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-34 -4 0 311.249 302.520 26.600 107.762 o
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-34 -2 -6 20.908 28.906 16.063 357.723 o
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-33 -1 -9 585.291 634.918 32.287 57.127 o
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-33 -1 -7 216.655 216.943 23.346 149.361 o
-33 -1 -6 334.634 303.439 27.434 100.603 o
-33 -1 -5 174.251 176.182 31.050 91.433 o
-33 -1 -4 965.180 898.301 36.887 33.300 o
-33 -1 -3 1650.120 1620.280 48.450 13.936 o
-33 -1 -2 422.000 392.008 38.318 53.243 o
-33 -1 -1 577.764 511.333 42.014 41.010 o
-33 -1 0 243.371 237.675 30.091 92.743 o
-33 1 1 108.675 95.164 24.690 147.725 o
-33 1 2 690.198 678.273 42.208 36.550 o
-33 1 3 13604.000 13516.400 220.055 0.270 o
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-33 1 10 368.880 367.614 26.684 99.697 o
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44 -2 -5 315.950 274.719 22.517 141.846 o
44 -2 -4 13.957 43.940 16.563 336.479 o
44 -2 -3 205.205 235.401 30.161 94.147 o
44 -2 -2 129.728 150.323 27.706 116.145 o
44 -2 -1 89.220 106.163 24.574 149.801 o
44 0 0 9.017 -1.899 17.001 320.358 o
44 0 1 19.186 27.949 11.424 705.470 o
44 0 2 99.251 85.287 19.633 231.696 o
44 0 3 1.873 -11.925 24.717 151.602 o
44 0 4 468.895 513.365 45.267 38.224 o
44 0 5 1404.200 1412.060 64.179 12.720 o
44 2 0 228.203 222.206 17.962 229.024 o
44 2 1 35.895 36.700 9.750 953.330 o
44 2 2 26.215 42.434 11.418 701.789 o
44 2 3 182.295 198.138 24.412 142.016 o
45 -1 -8 65.682 38.085 16.339 340.444 o
45 -1 -7 261.759 256.018 24.260 132.987 o
45 -1 -6 1238.510 1164.040 105.334 6.886 o
45 -1 -5 54.220 62.262 13.405 501.017 o
45 -1 -4 10.727 -9.612 16.827 327.008 o
45 -1 -3 40.309 35.344 21.960 191.111 o
45 -1 -2 143.519 171.672 33.324 80.688 o
45 -1 -1 1083.070 1135.580 69.270 13.754 o
45 1 0 344.676 330.463 41.934 47.665 o
45 1 1 400.345 394.948 28.024 89.126 o
45 1 2 26.506 34.611 14.615 430.828 o
45 1 3 267.338 222.098 20.281 180.544 o
45 1 4 30.914 38.718 17.295 307.786 o
46 -2 -3 289.214 324.685 26.864 106.891 o
46 -2 -2 125.478 173.713 22.679 169.521 o
46 0 0 863.017 900.634 41.574 31.360 o
46 0 1 11.429 29.455 16.168 353.650 o
46 0 2 196.012 235.121 34.622 73.012 o
46 0 3 51.883 45.199 20.285 222.956 o
46 0 4 264.569 286.799 28.723 98.192 o
46 2 0 385.621 383.216 21.762 130.406 o
47 -1 -4 262.167 238.636 25.812 120.344 o
47 -1 -3 8.459 6.736 14.189 459.820 o
47 -1 -2 1318.300 1435.950 66.255 12.628 o
47 -1 -1 674.820 643.094 45.669 33.188 o
47 1 0 1031.970 947.703 36.671 31.341 o
47 1 1 4.067 12.046 14.835 420.672 o
47 1 2 99.052 104.192 21.416 195.034 o
48 0 1 325.522 336.261 28.818 92.288 o
49 -1 -2 155.609 150.043 19.546 220.616 o
49 -1 -1 266.667 269.649 24.923 125.898 o