#------------------------------------------------------------------------------
#$Date: 2024-10-31 04:59:29 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295688 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312677.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_2312677
_cell_angle_alpha                71.495
_cell_angle_beta                 82.851
_cell_angle_gamma                87.566
_cell_length_a                   6.9303
_cell_length_b                   12.6026
_cell_length_c                   13.1299
_exptl_crystal_F_000             636.00
_reflns_d_resolution_high        0.8400
_cod_data_source_file            bs30051sup2.hkl
_cod_data_source_block           1
_shelx_title                     ' 20180411a_a.res in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            339.42
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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
1 0 0 710.69 801.96 25.18 o
2 0 0 115203.17 132521.72 3981.58 o
3 0 0 17870.98 18805.44 207.84 o
4 0 0 8909.31 9175.71 222.35 o
5 0 0 14550.82 14503.24 515.29 o
6 0 0 144.48 180.91 28.43 o
7 0 0 4789.40 4298.22 114.36 o
8 0 0 2316.34 2116.48 61.50 o
-8 1 0 266.30 239.86 20.36 o
-7 1 0 105.62 118.86 18.67 o
-6 1 0 2780.26 2315.40 512.88 o
-5 1 0 576.60 582.67 39.39 o
-4 1 0 5351.94 5819.20 187.47 o
-3 1 0 258.20 316.67 38.35 o
-2 1 0 5849.81 6170.06 128.70 o
-1 1 0 72.49 107.48 9.21 o
0 1 0 61.69 72.01 3.89 o
1 1 0 3225.61 3624.32 64.39 o
2 1 0 3981.11 4767.03 107.35 o
3 1 0 1008.11 1077.10 47.23 o
4 1 0 65.68 66.34 17.01 o
5 1 0 82.44 93.65 20.13 o
6 1 0 274.08 269.23 34.00 o
7 1 0 525.70 458.04 37.23 o
8 1 0 238.58 248.60 20.95 o
-8 2 0 128.70 141.64 15.30 o
-7 2 0 6499.36 5940.40 112.87 o
-6 2 0 918.99 765.22 185.83 o
-5 2 0 8511.30 8434.29 200.80 o
-4 2 0 4594.97 4557.51 177.15 o
-3 2 0 2189.78 2246.09 108.70 o
-2 2 0 8383.93 8142.43 180.00 o
-1 2 0 165.34 162.45 20.21 o
0 2 0 968.20 1083.11 36.69 o
1 2 0 15863.82 15569.96 263.32 o
2 2 0 1027.60 1040.58 49.63 o
3 2 0 11693.57 11832.01 193.55 o
4 2 0 479.53 662.77 72.35 o
5 2 0 2965.57 3121.51 142.88 o
6 2 0 5176.12 4935.90 145.72 o
7 2 0 471.71 447.54 36.75 o
8 2 0 2832.41 2695.40 68.90 o
-7 3 0 197.91 166.91 22.98 o
-6 3 0 1580.79 1207.48 248.47 o
-5 3 0 855.84 876.97 32.94 o
-4 3 0 917.28 970.69 85.72 o
-3 3 0 3318.15 3321.42 140.83 o
-2 3 0 8.04 11.96 6.88 o
-1 3 0 14986.17 14727.05 226.35 o
0 3 0 424.06 484.78 24.65 o
1 3 0 2054.58 2015.67 53.79 o
2 3 0 3557.40 3607.44 64.13 o
3 3 0 96.03 88.35 23.95 o
4 3 0 2468.05 2490.67 141.76 o
5 3 0 2505.22 2495.13 69.66 o
6 3 0 304.78 307.89 23.16 o
7 3 0 2949.46 2732.94 128.42 o
8 3 0 17.20 18.83 5.24 o
-7 4 0 1529.14 1255.54 285.59 o
-6 4 0 1383.26 1186.87 214.24 o
-5 4 0 49.56 63.91 9.91 o
-4 4 0 4092.54 4278.67 189.96 o
-3 4 0 999.75 909.21 77.70 o
-2 4 0 3115.90 2859.88 122.04 o
-1 4 0 7788.01 7697.52 178.94 o
0 4 0 464.58 487.01 28.52 o
1 4 0 20306.06 19785.47 592.11 o
2 4 0 1381.73 1460.19 50.84 o
3 4 0 13289.30 12767.54 300.90 o
4 4 0 5756.49 5440.86 215.85 o
5 4 0 2772.25 2910.74 71.55 o
6 4 0 2348.57 2365.19 63.54 o
7 4 0 179.85 178.12 24.03 o
-7 5 0 1291.17 1208.31 296.49 o
-6 5 0 459.04 418.46 89.07 o
-5 5 0 5213.35 5666.88 101.17 o
-4 5 0 1316.94 1365.55 65.24 o
-3 5 0 7124.56 7711.87 241.71 o
-2 5 0 9070.75 9115.48 239.21 o
-1 5 0 91.18 97.22 21.55 o
0 5 0 22908.66 25970.06 336.98 o
1 5 0 679.01 707.47 38.44 o
2 5 0 6791.85 7151.86 120.24 o
3 5 0 4347.03 4352.37 178.59 o
4 5 0 620.38 619.67 39.57 o
5 5 0 6927.40 7037.94 264.93 o
6 5 0 104.64 110.35 13.10 o
7 5 0 2718.54 2737.70 51.39 o
-7 6 0 105.48 77.67 14.98 o
-6 6 0 6150.16 4397.69 117.53 o
-5 6 0 743.21 810.93 62.15 o
-4 6 0 5659.73 6032.75 266.41 o
-3 6 0 5650.05 6171.71 228.33 o
-2 6 0 986.84 982.00 82.53 o
-1 6 0 11186.94 12083.10 266.29 o
0 6 0 10.48 17.30 4.89 o
1 6 0 3380.41 3463.58 134.48 o
2 6 0 1551.10 1703.91 103.55 o
3 6 0 1067.31 1049.53 89.80 o
4 6 0 1416.15 1419.22 60.44 o
5 6 0 92.76 95.34 18.18 o
6 6 0 910.17 878.58 49.72 o
7 6 0 10.15 48.12 9.89 o
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-6 7 0 1121.89 831.49 47.37 o
-5 7 0 3398.62 3358.28 120.54 o
-4 7 0 5354.20 5696.81 97.15 o
-3 7 0 591.51 601.62 31.22 o
-2 7 0 14135.08 14807.93 344.35 o
-1 7 0 871.58 920.32 77.72 o
0 7 0 10715.89 11004.50 205.58 o
1 7 0 9849.13 9964.06 374.78 o
2 7 0 2998.33 2892.42 142.45 o
3 7 0 13706.14 12794.15 181.96 o
4 7 0 19.82 27.60 8.28 o
5 7 0 5143.40 4878.50 126.90 o
6 7 0 3395.27 3396.88 91.85 o
7 7 0 1332.65 1400.66 44.79 o
-6 8 0 476.50 341.67 26.95 o
-5 8 0 206.89 309.82 34.10 o
-4 8 0 22.87 21.02 6.24 o
-3 8 0 388.00 430.16 27.04 o
-2 8 0 9.30 19.99 6.67 o
-1 8 0 53.79 89.58 18.95 o
0 8 0 601.09 643.01 47.92 o
1 8 0 57.79 47.64 18.27 o
2 8 0 18.31 20.23 3.97 o
3 8 0 3.73 3.36 5.73 o
4 8 0 37.73 60.55 14.68 o
5 8 0 295.03 327.70 31.48 o
6 8 0 12.31 10.83 4.47 o
-6 9 0 3328.29 1984.61 58.93 o
-5 9 0 1233.55 1117.68 58.95 o
-4 9 0 9392.89 9990.76 332.38 o
-3 9 0 231.78 270.53 24.49 o
-2 9 0 10682.78 11896.10 145.13 o
-1 9 0 6526.81 6427.03 140.67 o
0 9 0 3039.08 3027.75 70.63 o
1 9 0 12989.96 11751.68 220.54 o
2 9 0 11.43 17.65 3.83 o
3 9 0 5474.25 5245.52 112.49 o
4 9 0 1573.32 1491.51 68.25 o
5 9 0 1020.65 1078.87 52.19 o
6 9 0 1347.89 1248.45 45.07 o
-5 10 0 0.29 8.02 4.37 o
-4 10 0 3.07 9.64 3.92 o
-3 10 0 9.55 25.14 6.84 o
-2 10 0 20.55 41.01 10.81 o
-1 10 0 2.53 2.23 2.76 o
0 10 0 392.46 363.23 16.94 o
1 10 0 27.85 32.44 5.25 o
2 10 0 826.59 827.79 30.51 o
3 10 0 78.78 88.67 12.45 o
4 10 0 91.72 101.89 19.62 o
5 10 0 1287.89 1290.33 39.67 o
-5 11 0 562.93 393.13 23.72 o
-4 11 0 2529.65 2525.02 52.69 o
-3 11 0 3325.33 3694.16 107.07 o
-2 11 0 693.42 744.21 53.99 o
-1 11 0 7141.82 7177.72 247.30 o
0 11 0 214.53 253.29 13.91 o
1 11 0 4347.45 4347.81 92.53 o
2 11 0 4711.53 4710.50 88.42 o
3 11 0 806.15 809.83 49.31 o
4 11 0 6966.44 6835.08 202.29 o
5 11 0 149.16 144.87 11.34 o
-4 12 0 144.53 138.46 13.66 o
-3 12 0 49.47 52.52 11.11 o
-2 12 0 464.60 498.48 40.62 o
-1 12 0 37.36 41.75 8.70 o
0 12 0 439.81 457.70 22.37 o
1 12 0 470.37 498.73 28.54 o
2 12 0 32.45 27.19 6.94 o
3 12 0 1226.82 1253.22 56.71 o
4 12 0 82.59 76.48 7.42 o
-3 13 0 3785.62 4035.98 79.68 o
-2 13 0 145.52 146.21 18.56 o
-1 13 0 2912.26 3332.77 99.45 o
0 13 0 2165.19 2343.01 115.57 o
1 13 0 819.69 886.55 103.15 o
2 13 0 3748.83 4126.18 96.65 o
3 13 0 14.92 16.00 4.76 o
-1 14 0 515.90 549.01 30.97 o
0 14 0 179.74 161.31 16.14 o
-2 -13 1 404.24 443.86 28.50 o
-1 -13 1 3574.93 3596.76 329.49 o
0 -13 1 2506.72 2554.94 81.41 o
1 -13 1 1018.86 1129.97 54.92 o
2 -13 1 3272.60 3705.97 88.50 o
-4 -12 1 972.69 952.17 25.10 o
-3 -12 1 149.13 139.00 11.98 o
-2 -12 1 422.29 450.11 24.46 o
-1 -12 1 842.00 906.30 37.07 o
0 -12 1 5.42 10.60 4.00 o
1 -12 1 832.09 940.79 58.71 o
2 -12 1 266.81 289.29 30.00 o
3 -12 1 235.37 215.71 21.54 o
4 -12 1 700.06 674.16 28.00 o
-4 -11 1 286.45 282.50 16.30 o
-3 -11 1 3602.95 3432.95 197.83 o
-2 -11 1 3315.74 3316.23 76.19 o
-1 -11 1 371.76 375.25 21.65 o
0 -11 1 7610.58 7943.76 102.03 o
1 -11 1 843.04 948.45 46.67 o
2 -11 1 4591.28 5056.41 139.87 o
3 -11 1 3317.68 3875.94 342.19 o
4 -11 1 283.23 285.84 17.15 o
-5 -10 1 445.99 434.80 41.33 o
-4 -10 1 730.08 703.61 30.58 o
-3 -10 1 2305.23 2197.67 128.44 o
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-1 -10 1 2563.09 2427.89 57.41 o
0 -10 1 79.46 77.62 10.03 o
1 -10 1 505.36 541.35 27.01 o
2 -10 1 260.67 286.53 34.78 o
3 -10 1 51.55 68.02 11.30 o
4 -10 1 17.26 28.91 7.79 o
5 -10 1 35.67 33.59 8.51 o
-6 -9 1 806.57 817.08 25.02 o
-5 -9 1 1370.75 1314.56 54.72 o
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-3 -9 1 148.95 167.25 23.29 o
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0 -9 1 6969.69 7227.25 167.32 o
1 -9 1 6064.56 6146.25 106.88 o
2 -9 1 1599.25 1699.38 71.07 o
3 -9 1 12261.30 12979.43 447.03 o
4 -9 1 51.57 117.31 38.36 o
5 -9 1 5986.79 5929.55 136.50 o
6 -9 1 1927.21 1275.03 44.54 o
-6 -8 1 10.53 6.02 4.97 o
-5 -8 1 650.63 647.73 42.62 o
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-3 -8 1 1009.78 959.11 47.78 o
-2 -8 1 838.04 866.61 34.65 o
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0 -8 1 1229.01 1203.05 39.43 o
1 -8 1 32.04 33.63 6.12 o
2 -8 1 1573.93 1600.04 36.08 o
3 -8 1 178.20 206.65 18.60 o
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5 -8 1 482.39 518.98 44.29 o
6 -8 1 535.30 380.25 28.22 o
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3 -6 1 477.96 560.25 71.10 o
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-3 -5 1 1870.92 1865.74 113.61 o
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0 -5 1 168.95 171.70 20.29 o
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2 -5 1 3892.54 4346.73 171.48 o
3 -5 1 335.57 347.02 52.85 o
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5 -5 1 279.98 336.21 33.65 o
6 -5 1 2970.96 2524.39 97.58 o
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-6 -4 1 243.21 233.05 19.03 o
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-3 -4 1 3854.11 3885.40 97.21 o
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-1 -4 1 1515.81 1570.22 79.76 o
0 -4 1 16842.47 18550.63 186.47 o
1 -4 1 12376.85 12926.94 256.11 o
2 -4 1 2074.43 2198.98 115.01 o
3 -4 1 18088.36 19264.98 385.90 o
4 -4 1 29.96 27.48 14.68 o
5 -4 1 5513.91 5694.30 84.97 o
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1 -3 1 4049.09 4070.68 46.60 o
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6 -3 1 890.18 764.93 86.58 o
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8 -3 1 120.18 110.95 12.22 o
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