#------------------------------------------------------------------------------
#$Date: 2018-01-26 10:08:31 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205699 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020967.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_2020967
_cell_angle_alpha                84.941
_cell_angle_beta                 85.798
_cell_angle_gamma                69.408
_cell_length_a                   9.0137
_cell_length_b                   10.6080
_cell_length_c                   11.8132
_exptl_crystal_F_000             456.00
_reflns_d_resolution_high        0.7481
_cod_data_source_file            ly3057Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' written by MoPro v15'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            150.01
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
0 0 1 342.270 325.223 3.146 o
0 0 2 46.880 56.912 0.639 o
0 0 3 3.336 0.109 0.144 o
0 0 4 147.726 147.079 1.581 o
0 0 5 66.355 85.183 1.113 o
0 0 6 4548.855 4533.968 40.645 o
0 0 7 35.810 44.867 0.935 o
0 0 8 524.040 518.480 5.593 o
0 0 9 125.276 124.693 2.248 o
0 0 10 151.137 151.695 2.491 o
0 0 11 5.687 6.193 0.828 o
0 0 12 25.717 24.143 1.344 o
0 0 13 5.683 6.189 1.176 o
0 0 14 28.554 30.317 2.344 o
0 0 15 6.135 7.238 1.750 o
0 1 -15 0.926 1.489 1.310 o
0 1 -14 42.581 41.513 2.707 o
0 1 -13 136.985 141.273 3.765 o
0 1 -12 13.219 14.884 1.199 o
0 1 -11 54.757 50.698 1.854 o
0 1 -10 120.823 126.659 2.360 o
0 1 -9 178.826 178.522 2.835 o
0 1 -8 23.116 32.427 0.894 o
0 1 -7 856.941 837.081 8.424 o
0 1 -6 0.138 0.702 0.339 o
0 1 -5 119.821 140.767 1.647 o
0 1 -4 1799.082 1910.416 16.376 o
0 1 -3 4638.278 4508.021 40.497 o
0 1 -2 94.802 107.270 1.132 o
0 1 -1 29.383 23.386 0.410 o
0 1 0 0.767 0.805 0.101 o
0 1 1 2746.148 2784.699 24.969 o
0 1 2 4654.050 4570.009 37.718 o
0 1 3 373.890 389.257 3.550 o
0 1 4 98.448 94.995 1.135 o
0 1 5 3558.402 3592.470 32.401 o
0 1 6 275.038 277.103 2.987 o
0 1 7 82.912 80.865 1.302 o
0 1 8 53.704 59.726 1.169 o
0 1 9 105.414 102.194 2.018 o
0 1 10 95.284 99.424 2.078 o
0 1 11 168.006 167.241 3.441 o
0 1 13 9.469 8.396 1.150 o
0 1 14 73.280 74.819 2.885 o
0 1 15 11.673 10.911 1.829 o
0 2 -15 2.298 3.170 1.459 o
0 2 -14 4.480 7.640 1.463 o
0 2 -13 56.227 55.923 2.544 o
0 2 -12 80.102 77.819 2.333 o
0 2 -11 1.016 2.065 0.882 o
0 2 -10 9.690 11.866 0.966 o
0 2 -9 42.504 43.134 1.394 o
0 2 -8 596.308 631.138 6.978 o
0 2 -7 284.800 258.970 3.200 o
0 2 -6 291.346 288.031 3.398 o
0 2 -5 1235.794 1249.122 12.030 o
0 2 -4 283.314 287.234 2.880 o
0 2 -3 558.119 575.491 6.336 o
0 2 -2 4185.506 4084.318 38.246 o
0 2 -1 494.604 491.732 5.353 o
0 2 0 1102.155 1129.873 11.278 o
0 2 1 2848.347 2955.267 31.295 o
0 2 2 5138.191 5357.723 50.267 o
0 2 3 1109.674 1117.422 10.185 o
0 2 4 136.871 133.151 1.567 o
0 2 5 721.480 727.626 6.933 o
0 2 6 48.591 53.856 0.949 o
0 2 7 481.566 489.530 5.247 o
0 2 8 79.075 79.367 1.469 o
0 2 9 0.588 1.540 0.591 o
0 2 10 23.033 23.352 1.222 o
0 2 11 0.120 1.004 0.962 o
0 2 12 90.745 96.062 2.654 o
0 2 13 1.854 1.970 1.025 o
0 2 14 11.638 11.678 1.336 o
0 2 15 0.596 4.315 1.709 o
0 3 -15 34.601 40.821 3.846 o
0 3 -14 0.155 1.874 1.808 o
0 3 -13 18.082 18.735 1.659 o
0 3 -12 27.852 23.399 1.661 o
0 3 -11 168.223 170.155 3.518 o
0 3 -10 315.691 309.734 5.207 o
0 3 -9 1.833 2.686 0.736 o
0 3 -8 12.482 9.234 0.737 o
0 3 -7 8.869 6.693 0.493 o
0 3 -6 1193.528 1188.126 14.268 o
0 3 -5 413.705 422.967 5.850 o
0 3 -4 313.750 297.675 3.890 o
0 3 -3 6.049 5.972 0.346 o
0 3 -2 138.582 133.523 1.873 o
0 3 -1 872.065 806.772 11.616 o
0 3 0 37.510 47.159 0.948 o
0 3 1 251.536 274.843 3.033 o
0 3 2 2583.284 2596.485 26.086 o
0 3 3 1838.552 1971.102 19.970 o
0 3 4 16.463 14.642 0.569 o
0 3 5 9.273 8.942 0.460 o
0 3 6 115.692 121.996 1.706 o
0 3 7 70.642 56.945 1.204 o
0 3 8 175.418 175.934 2.555 o
0 3 9 1226.484 1227.517 14.251 o
0 3 10 1094.285 1091.613 13.832 o
0 3 11 89.873 98.350 2.599 o
0 3 12 47.127 47.603 2.050 o
0 3 13 45.166 44.072 2.094 o
0 3 14 34.833 37.760 2.066 o
0 3 15 45.494 43.380 3.071 o
0 4 -14 2.978 2.239 1.340 o
0 4 -13 55.965 53.423 2.903 o
0 4 -12 11.711 12.461 1.380 o
0 4 -11 4.803 4.043 1.121 o
0 4 -10 41.686 38.927 1.870 o
0 4 -9 47.818 43.588 1.824 o
0 4 -8 66.067 67.874 1.864 o
0 4 -7 635.291 627.878 8.031 o
0 4 -6 0.111 0.767 0.386 o
0 4 -5 43.328 33.250 0.983 o
0 4 -4 41.555 46.109 1.096 o
0 4 -3 64.379 53.502 1.017 o
0 4 -2 289.552 325.271 4.597 o
0 4 -1 8518.402 8208.560 103.511 o
0 4 0 339.848 336.402 4.723 o
0 4 1 175.897 186.426 2.773 o
0 4 2 32.399 33.064 1.065 o
0 4 3 266.373 259.005 3.481 o
0 4 4 136.977 143.410 1.934 o
0 4 5 17.296 14.859 0.596 o
0 4 6 34.728 35.300 0.939 o
0 4 7 240.726 256.340 3.532 o
0 4 8 68.399 66.531 1.492 o
0 4 9 74.596 75.179 1.928 o
0 4 10 116.162 114.561 2.751 o
0 4 11 36.044 35.687 1.770 o
0 4 12 385.829 375.156 6.439 o
0 4 13 1.478 2.568 1.036 o
0 4 14 6.902 6.526 1.439 o
0 4 15 0.617 3.591 2.515 o
0 5 -14 47.817 48.876 3.111 o
0 5 -13 17.571 16.842 1.885 o
0 5 -12 10.011 9.598 1.322 o
0 5 -11 5.632 5.855 1.058 o
0 5 -10 26.445 24.654 1.630 o
0 5 -9 81.501 89.704 2.554 o
0 5 -8 8.846 8.112 0.996 o
0 5 -7 51.132 52.633 2.065 o
0 5 -6 21.396 23.423 1.177 o
0 5 -5 184.336 176.807 2.924 o
0 5 -4 538.627 549.801 7.467 o
0 5 -3 55.688 47.726 1.180 o
0 5 -2 476.229 420.327 7.609 o
0 5 -1 7.989 9.993 0.743 o
0 5 0 1283.863 1307.994 21.823 o
0 5 1 337.654 345.174 4.857 o
0 5 2 28.458 29.294 0.938 o
0 5 3 44.450 41.967 1.021 o
0 5 4 2895.077 2962.628 31.954 o
0 5 5 299.285 275.847 3.408 o
0 5 6 108.441 105.182 1.690 o
0 5 7 5.805 9.061 0.586 o
0 5 8 76.714 77.226 1.689 o
0 5 9 51.527 43.710 1.407 o
0 5 10 225.166 230.969 3.907 o
0 5 11 4.337 4.725 0.918 o
0 5 12 117.878 118.477 3.028 o
0 5 13 4.018 5.426 1.204 o
0 5 14 0.014 1.732 1.436 o
0 6 -13 72.715 77.295 4.291 o
0 6 -12 97.373 95.372 4.365 o
0 6 -11 52.134 50.839 2.343 o
0 6 -10 1.426 1.238 0.900 o
0 6 -9 10.653 10.263 1.305 o
0 6 -8 23.629 24.391 1.756 o
0 6 -7 109.401 111.309 3.260 o
0 6 -6 6.689 7.362 1.060 o
0 6 -5 623.677 617.948 11.147 o
0 6 -4 45.842 46.870 1.706 o
0 6 -3 42.312 48.124 1.634 o
0 6 -2 214.188 207.384 4.321 o
0 6 -1 833.814 770.788 13.353 o
0 6 0 262.877 258.695 5.186 o
0 6 1 1369.098 1382.923 19.741 o
0 6 2 25.543 25.843 0.983 o
0 6 3 140.848 133.583 2.442 o
0 6 4 28.517 37.603 1.134 o
0 6 5 117.940 105.792 1.712 o
0 6 6 50.717 47.467 1.128 o
0 6 7 98.486 104.467 1.985 o
0 6 8 0.008 0.301 0.486 o
0 6 9 175.688 172.958 3.156 o
0 6 10 2.104 2.270 0.849 o
0 6 11 0.138 0.680 0.842 o
0 6 12 2.216 2.874 1.213 o
0 6 13 1.809 4.667 1.790 o
0 6 14 21.685 22.129 2.437 o
0 7 -12 41.458 50.348 3.612 o
0 7 -11 70.798 77.778 3.267 o
0 7 -10 0.045 0.250 0.796 o
0 7 -9 107.834 110.011 4.345 o
0 7 -8 0.003 0.978 1.126 o
0 7 -7 47.600 57.257 2.951 o
0 7 -6 239.988 232.462 6.586 o
0 7 -5 188.398 181.322 5.499 o
0 7 -4 0.635 0.468 0.865 o
0 7 -3 28.435 24.081 1.361 o
0 7 -2 368.964 361.966 7.021 o
0 7 -1 24.239 20.227 1.250 o
0 7 0 214.921 216.617 4.647 o
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0 7 2 195.152 202.670 3.348 o
0 7 3 23.420 25.780 1.110 o
0 7 4 90.475 94.485 1.897 o
0 7 5 85.466 79.176 1.814 o
0 7 6 0.322 0.888 0.521 o
0 7 7 20.126 20.606 0.963 o
0 7 8 91.072 99.760 2.181 o
0 7 9 29.770 32.514 1.657 o
0 7 10 14.373 15.568 1.460 o
0 7 11 26.648 29.288 2.462 o
0 7 12 29.718 28.474 2.457 o
0 7 13 6.456 8.671 1.926 o
0 8 -11 4.229 5.355 2.561 o
0 8 -10 42.184 40.214 3.182 o
0 8 -9 3.296 3.431 1.424 o
0 8 -8 13.789 15.800 2.055 o
0 8 -7 0.043 2.161 1.412 o
0 8 -6 64.203 63.156 3.118 o
0 8 -5 4.255 5.620 1.422 o
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0 8 -3 4.038 3.328 1.161 o
0 8 -2 77.930 78.795 3.182 o
0 8 -1 37.391 34.824 1.771 o
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0 8 4 81.617 81.257 1.894 o
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0 8 6 17.233 18.235 1.171 o
0 8 7 44.168 43.236 1.790 o
0 8 8 33.737 32.751 1.873 o
0 8 9 38.226 40.595 2.600 o
0 8 10 46.074 42.094 2.770 o
0 8 11 13.103 13.992 1.914 o
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0 9 -9 1.315 0.246 1.394 o
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0 9 -6 57.483 62.843 3.352 o
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0 12 0 2.430 3.493 2.561 o
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0 13 -1 7.726 3.725 2.794 o
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1 -12 -1 8.423 5.821 2.794 o
1 -12 0 14.314 10.478 3.493 o
1 -12 1 1.371 0.262 2.096 o
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1 -12 3 12.835 20.490 3.958 o
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1 -11 0 0.429 1.397 2.096 o
1 -11 1 8.341 8.149 2.794 o
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1 -11 3 2.739 2.096 2.561 o
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10 6 -5 2.074 2.786 1.108 o
10 6 -4 0.011 0.425 0.984 o
10 6 -3 0.033 2.437 1.130 o
10 6 -2 2.432 3.225 1.260 o
10 6 -1 0.083 1.388 1.019 o
10 6 0 1.742 2.808 0.812 o
10 6 1 41.131 42.069 2.135 o
10 6 2 0.688 1.476 0.960 o
10 6 3 0.343 0.116 0.659 o
10 6 4 0.017 0.233 0.931 o
10 6 5 8.682 7.684 1.164 o
10 6 6 3.306 3.725 1.164 o
10 6 7 6.197 6.054 1.164 o
10 6 8 1.153 1.863 0.931 o
10 6 9 2.853 3.725 1.164 o
10 7 -6 4.841 5.262 1.528 o
10 7 -5 1.047 0.875 1.092 o
10 7 -4 0.702 1.227 1.030 o
10 7 -3 1.041 1.214 1.095 o
10 7 -2 9.409 11.773 1.316 o
10 7 -1 1.283 1.582 0.954 o
10 7 1 2.381 2.020 0.944 o
10 7 2 5.629 6.845 1.240 o
10 7 3 20.113 16.066 1.863 o
10 7 4 0.268 1.017 0.885 o
10 7 5 4.785 5.588 1.397 o
10 7 6 1.662 0.466 0.931 o
10 7 7 0.068 0.466 1.164 o
10 7 8 3.270 5.122 1.397 o
10 7 9 3.622 3.027 1.397 o
10 8 -6 8.866 9.837 1.549 o
10 8 -5 3.533 6.865 1.441 o
10 8 -4 8.462 10.744 1.445 o
10 8 -3 21.524 21.775 2.126 o
10 8 -2 16.050 16.072 1.452 o
10 8 -1 0.479 1.878 1.013 o
10 8 0 0.037 2.101 1.103 o
10 8 1 0.010 1.263 1.120 o
10 8 2 1.920 1.592 0.927 o
10 8 3 20.016 20.982 1.558 o
10 8 4 34.214 35.159 2.794 o
10 8 5 7.885 5.355 1.630 o
10 8 6 0.009 0.146 0.920 o
10 8 7 0.001 0.146 0.920 o
10 8 8 0.050 0.146 0.920 o
10 9 -5 0.013 0.501 1.166 o
10 9 -4 0.990 2.585 1.390 o
10 9 -3 0.418 1.953 1.117 o
10 9 -2 0.958 1.543 1.345 o
10 9 -1 4.237 4.816 1.404 o
10 9 0 0.636 1.179 0.957 o
10 9 1 0.069 0.941 0.941 o
10 9 2 1.699 3.056 1.460 o
10 9 3 0.582 2.561 1.397 o
10 9 4 6.406 9.081 1.863 o
10 9 5 9.183 13.272 2.096 o
10 9 6 3.746 3.493 1.630 o
10 9 7 3.104 1.863 1.397 o
10 10 -3 0.964 2.669 1.216 o
10 10 -2 1.384 2.526 1.177 o
10 10 -1 1.603 1.080 1.153 o
10 10 0 0.021 0.366 1.181 o
10 10 1 1.327 2.186 1.627 o
10 10 2 0.426 0.466 1.227 o
10 10 3 5.694 5.588 1.863 o
10 10 4 0.077 0.175 1.210 o
10 10 5 0.041 0.233 1.397 o
10 10 6 14.432 14.203 2.096 o
10 11 -1 0.011 2.355 2.011 o
10 11 0 0.308 0.852 1.554 o
10 11 1 0.675 0.534 1.537 o
10 11 2 10.183 12.897 1.796 o
10 11 3 3.473 3.680 1.496 o
10 11 4 0.010 0.204 1.525 o
11 0 -2 2.425 2.328 1.397 o
11 0 -1 4.683 3.695 1.659 o
11 0 0 18.041 19.203 2.083 o
11 0 1 19.438 19.800 2.083 o
11 0 2 9.594 14.819 1.686 o
11 0 3 7.283 8.427 1.497 o
11 0 4 2.151 2.096 1.164 o
11 1 -4 6.272 8.149 2.096 o
11 1 -3 2.245 2.561 1.408 o
11 1 -2 4.418 3.042 1.463 o
11 1 -1 2.985 3.432 1.433 o
11 1 0 2.872 4.732 1.580 o
11 1 1 0.912 0.661 1.095 o
11 1 2 0.025 1.851 1.261 o
11 1 3 7.294 7.814 1.285 o
11 1 4 0.708 1.423 0.884 o
11 1 5 0.313 0.340 0.952 o
11 2 -4 1.733 4.022 1.913 o
11 2 -3 5.626 5.747 1.508 o
11 2 -2 0.524 0.861 1.280 o
11 2 -1 5.270 6.490 1.465 o
11 2 0 15.095 16.961 1.847 o
11 2 1 34.643 36.217 2.477 o
11 2 2 0.953 1.388 1.261 o
11 2 3 18.491 18.804 1.705 o
11 2 4 0.949 0.140 0.659 o
11 2 5 2.744 3.435 0.918 o
11 2 6 0.003 0.291 2.328 o
11 3 -5 1.127 2.103 1.771 o
11 3 -4 6.955 8.665 1.483 o
11 3 -3 2.391 2.652 1.069 o
11 3 -2 0.334 0.761 1.414 o
11 3 -1 3.813 5.129 1.440 o
11 3 0 2.409 1.570 1.722 o
11 3 1 0.580 0.176 0.883 o
11 3 2 34.137 32.807 2.164 o
11 3 3 5.039 6.803 1.270 o
11 3 4 17.928 19.335 1.508 o
11 3 5 11.636 10.944 1.164 o
11 4 -5 0.201 0.641 1.179 o
11 4 -4 1.173 1.570 1.084 o
11 4 -3 3.306 3.757 1.066 o
11 4 -2 0.473 3.185 1.511 o
11 4 -1 7.653 10.155 1.427 o
11 4 0 1.154 3.081 1.379 o
11 4 1 0.389 1.032 1.287 o
11 4 2 0.074 0.139 0.650 o
11 4 3 0.004 0.567 1.038 o
11 4 4 2.501 3.493 0.931 o
11 4 5 4.354 5.964 0.738 o
11 5 -5 0.673 1.166 1.493 o
11 5 -4 4.489 5.076 1.196 o
11 5 -3 1.222 1.161 1.104 o
11 5 -2 0.025 1.665 1.139 o
11 5 -1 0.702 0.947 1.275 o
11 5 0 2.583 2.871 1.106 o
11 5 1 20.097 20.923 1.906 o
11 5 2 20.442 21.875 1.853 o
11 5 3 7.674 6.752 1.397 o
11 5 4 0.762 1.630 0.931 o
11 5 5 2.809 0.931 0.699 o
11 5 6 0.921 1.718 0.562 o
11 6 -5 14.748 16.765 2.794 o
11 6 -4 0.418 1.713 1.231 o
11 6 -3 2.599 2.660 1.162 o
11 6 -2 0.146 0.434 0.935 o
11 6 -1 6.271 6.550 1.235 o
11 6 0 1.679 1.209 1.253 o
11 6 1 6.498 5.588 1.397 o
11 6 2 0.091 0.146 0.920 o
11 6 3 4.181 4.424 1.164 o
11 6 4 2.872 2.328 1.164 o
11 6 5 0.285 0.233 0.931 o
11 6 6 0.035 0.116 0.659 o
11 6 7 0.016 0.116 0.659 o
11 7 -4 14.302 16.247 1.667 o
11 7 -3 2.359 2.128 1.093 o
11 7 -2 1.247 2.627 1.097 o
11 7 -1 0.000 0.382 1.022 o
11 7 0 0.015 0.432 1.035 o
11 7 1 1.666 0.146 0.920 o
11 7 2 4.877 5.122 1.397 o
11 7 3 11.125 12.341 1.630 o
11 7 4 0.065 0.116 0.659 o
11 7 5 0.001 0.146 0.920 o
11 7 6 0.000 0.146 0.920 o
11 8 -3 22.489 27.939 1.965 o
11 8 -2 0.494 0.210 0.924 o
11 8 -1 0.481 1.822 1.206 o
11 8 0 0.186 1.038 1.251 o
11 8 1 3.490 3.027 1.397 o
11 8 2 0.000 0.146 0.920 o
11 8 3 4.270 3.088 1.167 o
11 8 4 0.111 2.328 1.397 o
11 8 5 3.561 2.561 1.397 o
11 8 6 0.000 1.630 1.397 o
11 9 -2 2.799 2.784 1.409 o
11 9 -1 1.043 2.185 1.332 o
11 9 0 0.483 1.896 1.201 o
11 9 1 5.011 5.809 1.239 o
11 9 2 3.022 3.864 1.158 o
11 9 3 0.047 1.630 1.397 o
11 9 4 1.707 1.164 1.397 o
12 4 1 2.455 1.630 1.397 o
12 5 0 0.286 0.233 1.164 o
12 5 1 7.366 9.314 1.863 o
12 5 2 1.072 0.146 0.920 o
12 6 1 3.145 3.027 1.397 o