#------------------------------------------------------------------------------
#$Date: 2022-03-11 05:16:49 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273641 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244052.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_2244052
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.7727
_cell_length_b                   17.5228
_cell_length_c                   21.8526
_exptl_crystal_F_000             848.00
_reflns_d_resolution_high        0.8296
_cod_data_source_file            hb8008Isup3.hkl
_cod_data_source_block           I
_shelx_title
' ext_cat_pf_06264006_00_0003_de_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            171.83
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_observed_status
2 0 0 1629.33 1802.50 78.86 o
4 0 0 13.10 -51.42 51.42 o
1 1 0 27721.88 25735.31 666.95 o
2 1 0 276.30 233.48 23.43 o
3 1 0 1.88 31.82 36.23 o
4 1 0 19.26 -7.96 27.88 o
5 1 0 15.13 -8.38 50.25 o
0 2 0 15881.45 14130.79 409.42 o
1 2 0 4528.78 4160.01 113.91 o
2 2 0 7169.83 7466.36 225.11 o
3 2 0 85.59 17.46 19.91 o
4 2 0 0.54 79.32 23.05 o
5 2 0 4.88 11.92 48.96 o
1 3 0 623.28 570.14 36.69 o
2 3 0 275.88 235.48 23.86 o
3 3 0 409.24 455.49 37.94 o
4 3 0 881.14 1157.51 82.85 o
5 3 0 1.20 -17.85 38.88 o
0 4 0 30.15 48.75 15.44 o
1 4 0 1874.06 1870.92 64.18 o
2 4 0 555.19 621.69 46.59 o
3 4 0 354.22 440.19 63.58 o
4 4 0 2.06 49.33 33.01 o
5 4 0 80.41 131.58 42.00 o
1 5 0 1907.28 1741.58 55.00 o
2 5 0 1455.27 1342.16 49.16 o
3 5 0 1332.22 1415.39 58.13 o
4 5 0 396.67 499.20 60.61 o
5 5 0 70.36 49.50 41.56 o
0 6 0 4102.13 4267.96 154.30 o
1 6 0 1414.77 1482.80 50.13 o
2 6 0 2531.77 2415.87 85.69 o
3 6 0 16.36 11.79 20.50 o
4 6 0 0.56 52.75 63.81 o
5 6 0 3.84 39.28 40.33 o
1 7 0 10602.92 10690.63 257.95 o
2 7 0 29.89 16.80 24.01 o
3 7 0 50.09 55.71 23.43 o
4 7 0 38.35 -18.26 24.05 o
5 7 0 52.64 2.92 36.39 o
0 8 0 12808.69 13388.94 456.09 o
1 8 0 151.80 135.41 16.86 o
2 8 0 507.06 539.60 32.78 o
3 8 0 116.75 73.66 24.48 o
4 8 0 99.05 68.88 32.17 o
5 8 0 11.06 -27.42 33.68 o
1 9 0 84.96 98.59 17.34 o
2 9 0 294.15 296.43 32.44 o
3 9 0 468.25 499.55 40.94 o
4 9 0 102.64 155.84 37.78 o
5 9 0 7.64 -20.23 31.34 o
0 10 0 13.26 15.85 28.65 o
1 10 0 14.00 2.30 15.46 o
2 10 0 861.89 761.92 37.09 o
3 10 0 317.46 310.43 34.56 o
4 10 0 17.36 30.48 44.57 o
5 10 0 61.29 52.74 43.81 o
1 11 0 901.82 897.61 50.13 o
2 11 0 40.49 -17.45 25.12 o
3 11 0 178.95 149.86 33.90 o
4 11 0 520.32 638.84 138.03 o
0 12 0 355.40 320.92 33.78 o
1 12 0 197.83 129.91 32.83 o
2 12 0 1012.41 1036.30 59.77 o
3 12 0 1290.51 1188.07 82.78 o
4 12 0 11.00 59.07 44.16 o
1 13 0 558.66 648.41 38.54 o
2 13 0 167.65 100.67 31.85 o
3 13 0 269.00 277.66 80.02 o
4 13 0 29.26 26.51 40.00 o
0 14 0 871.82 795.52 59.33 o
1 14 0 60.67 97.81 28.97 o
2 14 0 20.52 10.55 29.93 o
3 14 0 159.02 118.50 51.25 o
4 14 0 2.16 33.86 35.76 o
1 15 0 207.20 132.00 31.03 o
2 15 0 26.32 -22.40 30.00 o
3 15 0 5.42 21.36 43.52 o
4 15 0 8.10 4.10 27.14 o
0 16 0 1.47 -35.19 35.19 o
1 16 0 69.26 5.41 56.96 o
2 16 0 58.55 40.14 43.97 o
3 16 0 1.36 -38.57 38.57 o
1 17 0 8.77 -30.41 41.14 o
2 17 0 10.96 26.99 39.14 o
3 17 0 59.49 44.43 32.59 o
0 18 0 12.47 50.57 37.37 o
1 18 0 2.61 44.78 43.49 o
2 18 0 1.68 -34.07 34.07 o
3 18 0 35.08 83.43 33.50 o
1 19 0 24.16 45.68 28.01 o
2 19 0 2.23 65.32 39.52 o
1 20 0 82.61 58.30 31.57 o
1 0 1 3807.14 3406.33 85.90 o
2 0 1 2124.97 2004.65 59.60 o
3 0 1 8.74 27.54 36.47 o
4 0 1 94.11 247.15 41.40 o
5 0 1 53.25 117.90 62.81 o
-5 1 1 82.71 142.06 52.83 o
-4 1 1 47.73 -18.37 28.79 o
-3 1 1 499.95 500.02 51.83 o
-2 1 1 1482.60 1518.27 56.08 o
-1 1 1 2935.91 2980.61 74.47 o
0 1 1 1822.36 1727.98 42.36 o
1 1 1 2691.96 2768.69 153.81 o
2 1 1 1510.87 1490.61 56.49 o
3 1 1 496.26 574.23 58.49 o
4 1 1 53.54 49.68 34.20 o
-5 2 1 29.65 40.12 42.13 o
-4 2 1 34.89 -18.81 22.92 o
-3 2 1 805.30 975.93 41.59 o
-2 2 1 1039.24 1064.52 49.28 o
-1 2 1 2865.60 2778.95 77.52 o
0 2 1 871.11 759.88 25.13 o
1 2 1 2634.04 2586.06 87.42 o
2 2 1 999.96 1068.35 65.44 o
3 2 1 780.46 940.89 46.65 o
4 2 1 41.62 28.67 55.37 o
5 2 1 32.62 207.45 50.90 o
-5 3 1 25.18 -81.47 101.47 o
-4 3 1 328.92 329.43 37.58 o
-3 3 1 905.77 1060.16 47.54 o
-2 3 1 137.26 164.80 22.18 o
-1 3 1 500.97 428.64 27.85 o
0 3 1 2624.28 2375.19 61.29 o
1 3 1 575.51 538.52 28.41 o
2 3 1 150.52 205.00 22.83 o
3 3 1 907.08 1013.32 42.60 o
4 3 1 353.20 392.52 74.43 o
5 3 1 27.80 178.53 40.97 o
-5 4 1 62.85 4.00 38.34 o
-4 4 1 99.65 107.70 30.49 o
-3 4 1 146.63 140.88 22.15 o
-2 4 1 1250.49 1355.58 53.56 o
-1 4 1 1716.17 1492.63 49.21 o
0 4 1 2405.78 2380.44 64.10 o
1 4 1 1607.76 1442.49 46.53 o
2 4 1 1025.37 1047.80 44.04 o
3 4 1 167.34 181.54 27.68 o
4 4 1 95.49 124.68 31.04 o
5 4 1 60.18 103.44 40.85 o
-5 5 1 45.11 67.63 40.68 o
-4 5 1 129.11 97.29 30.94 o
-3 5 1 220.32 211.10 27.25 o
-2 5 1 289.21 302.10 26.68 o
-1 5 1 145.15 116.20 18.35 o
0 5 1 320.50 312.74 20.39 o
1 5 1 88.92 54.67 12.19 o
2 5 1 251.15 307.38 29.14 o
3 5 1 226.53 217.04 24.65 o
4 5 1 129.66 184.27 31.73 o
5 5 1 42.39 33.91 39.11 o
-5 6 1 78.69 84.89 44.78 o
-4 6 1 167.27 236.70 42.20 o
-3 6 1 443.29 490.44 35.11 o
-2 6 1 939.00 916.81 42.25 o
-1 6 1 410.86 361.29 25.88 o
0 6 1 945.86 975.06 34.27 o
1 6 1 404.11 380.48 22.13 o
2 6 1 933.67 841.86 42.04 o
3 6 1 408.98 397.25 31.62 o
4 6 1 153.78 241.27 52.22 o
5 6 1 80.77 78.29 39.92 o
-5 7 1 0.99 55.26 130.30 o
-4 7 1 19.75 85.25 30.33 o
-3 7 1 158.87 114.59 22.88 o
-2 7 1 248.32 229.57 26.73 o
-1 7 1 7.59 24.49 17.72 o
0 7 1 837.73 836.74 33.30 o
1 7 1 14.41 17.13 13.21 o
2 7 1 301.57 241.79 22.61 o
3 7 1 141.08 106.88 23.95 o
4 7 1 18.75 27.34 31.23 o
5 7 1 0.51 6.72 37.12 o
-5 8 1 6.64 -46.22 46.22 o
-4 8 1 102.32 89.96 52.64 o
-3 8 1 462.21 505.20 42.89 o
-2 8 1 100.30 109.64 16.59 o
-1 8 1 915.20 992.84 36.68 o
0 8 1 8058.15 8377.60 205.80 o
1 8 1 819.21 802.01 34.37 o
2 8 1 97.80 59.06 17.86 o
3 8 1 458.35 546.22 39.80 o
4 8 1 92.60 110.52 32.98 o
5 8 1 9.51 29.63 34.04 o
-5 9 1 17.80 92.30 34.77 o
-4 9 1 33.29 22.31 40.09 o
-3 9 1 132.36 112.28 26.36 o
-2 9 1 172.94 207.82 26.16 o
-1 9 1 900.92 904.90 45.09 o
0 9 1 750.10 772.52 39.85 o
1 9 1 786.19 780.12 40.71 o
2 9 1 155.92 122.06 20.05 o
3 9 1 136.66 143.20 27.38 o
4 9 1 42.88 41.75 31.27 o
5 9 1 20.14 25.27 33.07 o
-5 10 1 32.88 -1.61 47.67 o
-4 10 1 12.46 0.55 44.31 o
-3 10 1 137.92 153.27 27.89 o
-2 10 1 244.19 283.70 28.73 o
-1 10 1 790.52 800.51 37.04 o
0 10 1 230.94 259.85 24.69 o
1 10 1 903.13 884.74 52.08 o
2 10 1 243.82 204.32 30.95 o
3 10 1 120.27 88.33 32.81 o
4 10 1 7.45 20.89 45.74 o
5 10 1 33.93 52.98 36.72 o
-4 11 1 16.29 124.80 72.16 o
-3 11 1 287.67 257.37 31.74 o
-2 11 1 173.76 156.48 23.70 o
-1 11 1 175.12 130.91 23.43 o
0 11 1 1305.25 1323.07 54.62 o
1 11 1 153.36 176.51 25.25 o
2 11 1 183.91 142.28 30.92 o
3 11 1 232.42 158.94 34.56 o
4 11 1 18.75 83.48 66.84 o
-4 12 1 77.42 114.57 42.97 o
-3 12 1 422.11 382.17 42.45 o
-2 12 1 446.78 440.95 40.90 o
-1 12 1 770.07 791.45 44.28 o
0 12 1 91.87 87.15 18.36 o
1 12 1 762.17 781.91 57.46 o
2 12 1 400.28 399.65 39.81 o
3 12 1 465.21 510.23 48.06 o
4 12 1 80.52 119.35 44.86 o
-4 13 1 60.27 41.12 39.82 o
-3 13 1 177.94 211.27 44.09 o
-2 13 1 35.70 37.49 30.76 o
-1 13 1 348.05 343.78 26.80 o
0 13 1 4.66 52.56 18.89 o
1 13 1 335.34 273.61 30.45 o
2 13 1 45.26 83.34 31.44 o
3 13 1 179.25 104.77 38.63 o
4 13 1 52.59 110.55 42.89 o
-4 14 1 49.31 22.88 34.21 o
-3 14 1 72.46 89.81 49.17 o
-2 14 1 465.22 478.97 42.98 o
-1 14 1 69.06 45.65 24.64 o
0 14 1 86.11 63.16 20.25 o
1 14 1 81.27 113.51 30.44 o
2 14 1 495.34 463.51 62.39 o
3 14 1 80.17 69.71 43.75 o
4 14 1 41.99 61.28 33.41 o
-4 15 1 11.89 26.74 27.14 o
-3 15 1 58.00 5.62 43.27 o
-2 15 1 272.28 244.06 41.66 o
-1 15 1 330.43 275.06 31.83 o
0 15 1 116.06 102.08 34.76 o
1 15 1 289.95 296.87 48.07 o
2 15 1 289.75 284.47 36.63 o
3 15 1 58.84 87.02 45.26 o
4 15 1 10.81 -0.32 28.52 o
-3 16 1 222.01 203.57 56.53 o
-2 16 1 16.37 -25.79 41.84 o
-1 16 1 184.23 172.74 55.89 o
0 16 1 235.69 276.29 74.62 o
1 16 1 183.57 152.12 37.23 o
2 16 1 17.04 29.37 46.83 o
3 16 1 224.63 221.43 50.17 o
-3 17 1 53.74 -21.20 53.79 o
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-1 17 1 3.22 -1.68 90.68 o
0 17 1 18.14 34.95 27.43 o
1 17 1 0.06 -14.96 40.10 o
2 17 1 114.19 78.79 83.43 o
3 17 1 48.36 31.89 35.38 o
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0 19 1 1.45 -20.94 35.11 o
1 19 1 51.96 25.96 28.24 o
2 19 1 18.43 29.92 30.48 o
-1 20 1 18.10 23.84 28.67 o
1 20 1 16.57 -25.13 29.96 o
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1 0 2 330.10 301.52 20.89 o
2 0 2 230.76 196.37 36.67 o
3 0 2 750.09 783.13 55.01 o
4 0 2 180.63 159.22 46.56 o
5 0 2 5.88 -48.00 48.00 o
-5 1 2 55.63 11.43 42.46 o
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-3 1 2 207.66 161.99 30.87 o
-2 1 2 192.78 202.76 26.65 o
-1 1 2 2731.93 2683.12 72.63 o
0 1 2 29.69 20.68 6.74 o
1 1 2 2460.62 2484.86 93.50 o
2 1 2 276.76 236.08 25.41 o
3 1 2 196.40 190.69 20.79 o
4 1 2 19.12 10.62 46.16 o
-5 2 2 117.78 148.00 61.11 o
-4 2 2 401.23 658.37 75.24 o
-3 2 2 428.95 510.21 38.01 o
-2 2 2 324.30 389.11 35.87 o
-1 2 2 7537.15 6872.62 201.38 o
0 2 2 5705.74 4637.26 112.00 o
1 2 2 7473.40 6978.21 237.37 o
2 2 2 348.22 396.54 33.56 o
3 2 2 467.56 444.92 38.21 o
4 2 2 410.53 519.62 97.92 o
-5 3 2 32.45 -1.61 71.83 o
-4 3 2 87.03 211.52 79.87 o
-3 3 2 512.42 642.93 37.39 o
-2 3 2 957.65 803.31 44.44 o
-1 3 2 943.33 843.92 36.56 o
0 3 2 9313.48 8804.30 231.85 o
1 3 2 1081.17 955.40 33.33 o
2 3 2 916.34 756.43 45.22 o
3 3 2 512.08 578.00 39.80 o
4 3 2 86.55 121.30 35.24 o
5 3 2 33.67 -33.82 48.00 o
-5 4 2 11.81 -7.79 41.01 o
-4 4 2 77.62 93.34 31.17 o
-3 4 2 13.53 16.52 20.56 o
-2 4 2 1373.99 1300.61 59.60 o
-1 4 2 1901.12 1770.58 56.96 o
0 4 2 1311.75 1154.96 38.06 o
1 4 2 2004.14 1784.00 50.91 o
2 4 2 1514.41 1534.55 53.44 o
3 4 2 16.86 26.00 18.87 o
4 4 2 77.86 60.39 65.28 o
5 4 2 15.32 -39.44 68.13 o
-5 5 2 107.14 169.03 131.43 o
-4 5 2 20.81 -13.63 28.97 o
-3 5 2 82.51 73.67 21.43 o
-2 5 2 311.85 326.05 28.19 o
-1 5 2 527.53 551.13 32.85 o
0 5 2 16158.14 15887.39 464.81 o
1 5 2 502.54 516.85 28.86 o
2 5 2 299.13 276.41 25.76 o
3 5 2 97.05 59.92 23.88 o
4 5 2 23.82 104.91 41.91 o
5 5 2 104.45 75.00 40.05 o
-5 6 2 21.38 -3.43 38.07 o
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-3 6 2 116.35 161.85 30.70 o
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-1 6 2 2725.63 2649.14 79.61 o
0 6 2 1024.76 1148.20 37.39 o
1 6 2 2742.96 2671.60 80.06 o
2 6 2 908.28 895.67 40.98 o
3 6 2 117.86 84.20 22.39 o
4 6 2 230.90 197.35 34.43 o
5 6 2 24.04 -35.90 36.02 o
-5 7 2 52.50 30.62 37.01 o
-4 7 2 6.24 4.63 30.04 o
-3 7 2 26.42 27.78 27.30 o
-2 7 2 2871.61 2970.10 76.50 o
-1 7 2 24.28 27.24 19.60 o
0 7 2 2704.82 2992.27 74.50 o
1 7 2 42.61 28.70 17.07 o
2 7 2 2915.98 2893.03 76.31 o
3 7 2 22.59 43.86 23.27 o
4 7 2 4.70 36.07 31.34 o
5 7 2 56.75 40.15 68.93 o
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0 8 2 1160.68 1186.06 40.63 o
1 8 2 757.28 650.45 48.57 o
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3 8 2 250.07 253.13 38.25 o
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5 8 2 33.13 23.04 33.80 o
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-4 9 2 16.48 15.07 27.95 o
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0 9 2 532.06 582.47 45.86 o
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2 9 2 586.23 540.14 53.78 o
3 9 2 161.41 128.32 31.94 o
4 9 2 15.85 46.78 31.43 o
5 9 2 7.78 96.96 65.07 o
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-4 10 2 123.27 130.80 46.98 o
-3 10 2 3.09 -9.37 26.27 o
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-1 10 2 93.83 76.29 18.70 o
0 10 2 102.27 69.57 23.90 o
1 10 2 114.06 90.90 20.28 o
2 10 2 26.35 16.81 30.45 o
3 10 2 2.28 9.73 32.02 o
4 10 2 136.22 111.18 47.59 o
5 10 2 16.30 33.22 28.17 o
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0 11 2 11.05 5.13 19.08 o
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2 11 2 64.19 24.52 30.02 o
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1 17 2 58.18 14.52 42.04 o
2 17 2 12.12 76.55 48.00 o
3 17 2 13.38 26.71 38.49 o
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-1 18 2 40.79 5.80 41.88 o
0 18 2 12.15 -7.43 27.72 o
1 18 2 47.07 51.06 46.87 o
2 18 2 29.95 12.84 33.83 o
-2 19 2 10.69 16.75 30.92 o
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0 19 2 164.99 194.88 43.16 o
1 19 2 132.17 78.28 29.60 o
2 19 2 10.75 9.34 36.90 o
-1 20 2 105.61 124.98 30.92 o
1 20 2 91.11 83.64 30.56 o
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2 0 3 168.37 201.27 19.09 o
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4 0 3 394.06 393.78 43.08 o
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-5 1 3 52.25 -7.83 49.78 o
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1 1 3 624.85 599.23 31.14 o
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1 1 21 320.25 354.86 32.10 o
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3 2 21 29.31 28.67 50.90 o
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3 3 21 61.75 36.08 47.35 o
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1 5 21 47.78 11.21 26.07 o
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1 6 21 243.73 280.63 48.96 o
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1 7 21 43.53 42.96 32.53 o
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1 8 21 96.13 117.86 29.09 o
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