#------------------------------------------------------------------------------
#$Date: 2018-01-17 08:01:20 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205300 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108157.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_2108157
_cell_angle_alpha                101.858
_cell_angle_beta                 102.627
_cell_angle_gamma                100.669
_cell_length_a                   6.9120
_cell_length_b                   6.9930
_cell_length_c                   9.6560
_exptl_crystal_F_000             436.00
_reflns_d_resolution_high        0.7107
_cod_data_source_file            um5009Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 7488-full in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            194.36
_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 0 390.13 396.66 5.63 o
2 0 0 3849.81 3833.78 65.37 o
3 0 0 517.75 652.35 16.62 o
4 0 0 141.57 130.39 8.34 o
5 0 0 2113.53 2122.88 41.48 o
6 0 0 13.65 12.09 3.65 o
7 0 0 17.16 14.42 5.40 o
8 0 0 1749.29 1772.91 75.55 o
9 0 0 0.36 9.36 6.24 o
-9 1 0 813.74 806.35 52.79 o
-8 1 0 494.02 532.52 39.18 o
-7 1 0 85.83 85.20 9.14 o
-6 1 0 3804.10 3686.83 61.88 o
-5 1 0 7.75 6.05 2.26 o
-4 1 0 973.74 930.42 20.62 o
-3 1 0 4295.81 4686.87 47.62 o
-2 1 0 6253.61 6442.62 58.90 o
-1 1 0 716.62 840.21 9.48 o
0 1 0 2659.80 3007.36 90.77 o
1 1 0 6.44 17.88 2.21 o
2 1 0 1746.85 1799.37 36.95 o
3 1 0 5.21 7.20 1.32 o
4 1 0 719.36 676.39 19.91 o
5 1 0 11.88 12.90 3.78 o
6 1 0 1252.47 1244.90 42.12 o
7 1 0 179.55 204.53 17.86 o
8 1 0 1547.79 1550.08 73.01 o
-9 2 0 722.82 695.05 48.04 o
-8 2 0 3032.48 3167.26 80.40 o
-7 2 0 37.83 45.42 8.24 o
-6 2 0 2037.68 1999.01 38.90 o
-5 2 0 205.12 178.48 9.90 o
-4 2 0 3105.54 3112.56 40.96 o
-3 2 0 4545.94 4744.28 64.00 o
-2 2 0 2187.33 2198.75 29.12 o
-1 2 0 18518.81 19976.31 284.72 o
0 2 0 22464.90 23569.11 340.71 o
1 2 0 2352.26 2178.16 40.23 o
2 2 0 4332.96 4581.77 55.99 o
3 2 0 12.16 23.66 3.01 o
4 2 0 132.03 134.66 11.87 o
5 2 0 3346.86 3233.79 70.87 o
6 2 0 1864.35 1833.40 56.94 o
7 2 0 1322.15 1361.74 61.29 o
8 2 0 8.69 0.23 8.07 o
-9 3 0 440.81 411.13 29.41 o
-8 3 0 197.47 206.66 16.58 o
-7 3 0 510.66 514.82 24.68 o
-6 3 0 748.70 719.98 30.86 o
-5 3 0 428.84 453.02 14.92 o
-4 3 0 1652.30 1624.14 23.67 o
-3 3 0 3882.81 4167.03 42.21 o
-2 3 0 1380.04 1386.72 17.10 o
-1 3 0 371.15 403.60 16.89 o
0 3 0 9417.66 9901.86 106.20 o
1 3 0 42.02 38.32 5.91 o
2 3 0 1409.70 1433.55 42.30 o
3 3 0 191.29 176.86 13.57 o
4 3 0 728.28 724.47 26.58 o
5 3 0 275.98 268.47 20.40 o
6 3 0 79.53 89.47 12.59 o
7 3 0 205.17 185.61 19.44 o
8 3 0 845.18 831.21 58.37 o
-9 4 0 2819.30 2769.49 83.91 o
-8 4 0 372.77 383.09 23.21 o
-7 4 0 709.95 675.15 33.05 o
-6 4 0 63.58 65.67 9.29 o
-5 4 0 1799.21 1869.58 33.26 o
-4 4 0 235.69 228.69 7.83 o
-3 4 0 561.66 559.44 19.65 o
-2 4 0 687.47 675.88 31.17 o
-1 4 0 14308.46 14341.62 201.94 o
0 4 0 3257.52 3197.41 50.85 o
1 4 0 6518.96 6445.91 128.35 o
2 4 0 1238.20 1205.87 40.38 o
3 4 0 600.43 606.77 29.94 o
4 4 0 3479.40 3409.83 69.84 o
5 4 0 6.04 10.79 6.18 o
6 4 0 6.04 0.29 3.14 o
7 4 0 16.34 26.56 9.14 o
-9 5 0 154.52 155.63 19.42 o
-8 5 0 3.63 19.83 7.43 o
-7 5 0 396.83 412.79 26.33 o
-6 5 0 660.73 633.33 30.84 o
-5 5 0 152.71 166.16 14.04 o
-4 5 0 1281.44 1221.03 35.40 o
-3 5 0 1034.01 1088.98 31.46 o
-2 5 0 37.15 36.00 5.59 o
-1 5 0 1484.83 1558.59 36.47 o
0 5 0 1281.89 1294.98 31.82 o
1 5 0 328.79 318.97 16.86 o
2 5 0 779.20 761.09 35.21 o
3 5 0 25.94 22.41 5.89 o
4 5 0 23.43 36.01 7.51 o
5 5 0 820.72 820.26 44.20 o
6 5 0 42.60 52.82 11.21 o
-8 6 0 846.63 758.26 52.80 o
-7 6 0 290.40 298.67 32.85 o
-6 6 0 15.88 30.15 6.65 o
-5 6 0 885.22 837.62 31.29 o
-4 6 0 3002.03 3076.67 77.92 o
-3 6 0 1266.34 1330.27 40.01 o
-2 6 0 604.55 636.66 29.17 o
-1 6 0 1621.76 1757.85 62.57 o
0 6 0 6884.37 6763.82 82.98 o
1 6 0 6.02 13.88 3.22 o
2 6 0 1115.37 1053.05 36.76 o
3 6 0 45.51 47.85 8.86 o
4 6 0 2915.25 2969.28 75.59 o
5 6 0 62.59 44.46 11.81 o
-7 7 0 353.79 405.02 38.52 o
-6 7 0 653.40 668.09 47.73 o
-5 7 0 1399.12 1515.45 47.22 o
-4 7 0 86.50 96.92 14.30 o
-3 7 0 969.85 913.51 64.42 o
-2 7 0 66.43 61.64 11.29 o
-1 7 0 1674.02 1740.78 59.02 o
0 7 0 1755.37 1763.95 57.08 o
1 7 0 68.72 73.25 12.28 o
2 7 0 697.14 686.78 37.58 o
3 7 0 41.63 38.14 9.50 o
4 7 0 158.27 133.00 15.76 o
-7 8 0 4.19 26.25 10.76 o
-6 8 0 1315.22 1332.92 83.68 o
-5 8 0 352.75 375.25 30.60 o
-4 8 0 67.64 46.01 10.60 o
-3 8 0 8.00 28.43 13.13 o
-2 8 0 20.53 9.17 8.71 o
-1 8 0 456.05 481.01 31.67 o
0 8 0 1711.70 1696.44 78.75 o
1 8 0 89.17 63.96 21.63 o
2 8 0 1796.31 1853.83 84.84 o
3 8 0 763.04 858.51 48.27 o
-5 9 0 555.69 520.26 46.43 o
-4 9 0 113.45 109.45 17.68 o
-3 9 0 8.69 5.21 4.38 o
-2 9 0 242.05 241.20 32.21 o
-1 9 0 1483.44 1426.46 76.78 o
0 9 0 2448.93 2429.50 111.14 o
1 9 0 86.38 115.68 22.19 o
-1 -9 1 214.30 224.67 30.33 o
0 -9 1 368.93 330.98 35.95 o
1 -9 1 158.74 145.56 23.32 o
2 -9 1 337.40 308.15 27.08 o
3 -9 1 47.14 49.90 15.11 o
4 -9 1 195.24 215.21 25.38 o
5 -9 1 88.38 59.31 12.40 o
-3 -8 1 109.89 92.44 15.57 o
-2 -8 1 9.85 17.09 7.23 o
-1 -8 1 834.56 871.63 80.20 o
0 -8 1 231.24 234.19 28.21 o
1 -8 1 375.65 384.54 27.67 o
2 -8 1 2818.86 2891.47 94.01 o
3 -8 1 1021.25 1040.18 49.68 o
4 -8 1 1225.42 1251.98 56.21 o
5 -8 1 16.44 17.13 7.84 o
6 -8 1 99.31 99.10 26.78 o
-4 -7 1 611.04 632.48 41.18 o
-3 -7 1 436.18 449.04 32.74 o
-2 -7 1 7.73 12.19 4.60 o
-1 -7 1 360.57 364.92 30.07 o
0 -7 1 757.25 786.70 29.68 o
1 -7 1 69.89 73.04 9.05 o
2 -7 1 79.47 89.49 12.68 o
3 -7 1 106.91 103.80 11.88 o
4 -7 1 33.26 24.41 7.52 o
5 -7 1 1573.65 1606.73 48.79 o
6 -7 1 31.15 37.07 8.93 o
7 -7 1 424.92 477.98 41.63 o
-6 -6 1 1869.07 1773.43 93.29 o
-5 -6 1 27.81 22.39 7.23 o
-4 -6 1 252.79 235.01 23.43 o
-3 -6 1 226.49 220.09 18.04 o
-2 -6 1 3045.61 2980.95 76.89 o
-1 -6 1 599.67 591.81 23.49 o
0 -6 1 54.07 57.43 6.34 o
1 -6 1 34.36 41.38 5.23 o
2 -6 1 3861.79 4070.88 105.61 o
3 -6 1 5752.45 6051.81 171.48 o
4 -6 1 886.69 857.53 38.15 o
5 -6 1 96.18 87.39 10.04 o
6 -6 1 423.92 394.19 25.62 o
7 -6 1 2215.19 2312.00 68.82 o
8 -6 1 127.34 136.15 17.44 o
-6 -5 1 964.62 911.51 48.00 o
-5 -5 1 616.78 613.24 36.79 o
-4 -5 1 1267.32 1161.30 41.58 o
-3 -5 1 3428.20 3521.52 93.14 o
-2 -5 1 252.86 265.90 24.93 o
-1 -5 1 409.99 383.28 14.84 o
0 -5 1 1043.13 1121.19 27.56 o
1 -5 1 101.65 111.03 8.99 o
2 -5 1 3.18 3.36 2.33 o
3 -5 1 582.62 596.58 19.31 o
4 -5 1 239.80 242.93 12.16 o
5 -5 1 762.36 777.67 27.94 o
6 -5 1 127.78 140.83 15.58 o
7 -5 1 0.96 6.34 4.76 o
8 -5 1 0.76 4.40 2.83 o
-7 -4 1 731.67 748.69 42.60 o
-6 -4 1 1197.85 1169.35 50.20 o
-5 -4 1 1704.54 1737.54 58.06 o
-4 -4 1 0.16 5.80 4.56 o
-3 -4 1 574.16 581.98 24.78 o
-2 -4 1 1560.38 1607.51 31.87 o
-1 -4 1 1037.44 1039.65 26.99 o
0 -4 1 1984.01 1956.23 32.21 o
1 -4 1 1619.70 1602.42 35.84 o
2 -4 1 5226.14 5439.77 65.52 o
3 -4 1 19936.73 19871.76 174.95 o
4 -4 1 224.60 234.06 10.92 o
5 -4 1 3535.47 3588.61 57.24 o
6 -4 1 484.52 516.71 27.27 o
7 -4 1 1350.64 1315.38 41.96 o
8 -4 1 114.61 88.52 11.18 o
9 -4 1 4.58 5.22 5.96 o
-8 -3 1 316.67 300.95 22.97 o
-7 -3 1 106.38 108.27 14.33 o
-6 -3 1 351.26 345.63 24.30 o
-5 -3 1 259.31 243.08 18.75 o
-4 -3 1 3001.13 2903.54 65.82 o
-3 -3 1 4616.14 4519.31 80.28 o
-2 -3 1 2941.66 2759.71 52.78 o
-1 -3 1 310.37 378.77 13.54 o
0 -3 1 9151.04 10311.63 88.27 o
1 -3 1 360.42 467.52 13.75 o
2 -3 1 1099.85 1099.19 16.46 o
3 -3 1 4394.30 4380.44 52.36 o
4 -3 1 1629.64 1602.17 33.79 o
5 -3 1 2.05 10.16 3.98 o
6 -3 1 98.77 106.61 11.07 o
7 -3 1 45.21 41.62 6.88 o
8 -3 1 2.36 7.61 4.95 o
9 -3 1 8.94 14.88 5.71 o
-8 -2 1 445.87 464.71 31.14 o
-7 -2 1 898.50 860.66 39.31 o
-6 -2 1 4120.91 4107.85 86.41 o
-5 -2 1 4898.19 4645.13 86.65 o
-4 -2 1 58.08 70.82 8.48 o
-3 -2 1 13054.47 13008.63 158.73 o
-2 -2 1 2580.83 2498.60 40.07 o
-1 -2 1 1842.32 1750.76 28.59 o
0 -2 1 307.92 332.29 11.30 o
1 -2 1 86.08 86.58 3.97 o
2 -2 1 7706.13 7246.93 81.11 o
3 -2 1 3211.17 3141.64 58.08 o
4 -2 1 1391.97 1411.00 28.79 o
5 -2 1 794.50 829.18 21.61 o
6 -2 1 1910.48 1848.76 36.88 o
7 -2 1 298.33 304.23 22.17 o
8 -2 1 699.33 709.92 37.06 o
9 -2 1 151.91 164.45 23.80 o
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-5 -1 1 394.71 406.85 16.43 o
-4 -1 1 2726.08 2577.26 41.66 o
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-2 -1 1 3683.96 3465.32 40.34 o
-1 -1 1 386.07 398.48 8.13 o
0 -1 1 565.78 640.15 14.02 o
1 -1 1 42.15 48.38 2.43 o
2 -1 1 8404.13 8534.11 75.44 o
3 -1 1 2965.75 2803.28 36.80 o
4 -1 1 983.27 940.73 20.63 o
5 -1 1 84.81 88.08 7.62 o
6 -1 1 0.37 5.91 3.60 o
7 -1 1 92.62 93.53 12.16 o
8 -1 1 34.03 39.83 11.17 o
9 -1 1 59.91 47.77 12.21 o
-9 0 1 779.12 857.51 54.45 o
-8 0 1 90.38 92.32 12.39 o
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-6 0 1 11388.15 11551.07 165.72 o
-5 0 1 72.84 74.76 6.96 o
-4 0 1 4189.73 4115.56 47.38 o
-3 0 1 4687.22 4916.18 58.69 o
-2 0 1 511.22 518.26 12.12 o
-1 0 1 101.47 123.86 2.55 o
1 0 1 101.22 125.67 4.50 o
2 0 1 20813.91 19911.65 206.79 o
3 0 1 181.27 176.72 8.71 o
4 0 1 4253.57 4187.50 59.00 o
5 0 1 883.12 852.46 28.43 o
6 0 1 59.49 57.70 7.10 o
7 0 1 3266.18 3302.16 77.80 o
8 0 1 17.84 35.83 12.19 o
-9 1 1 196.19 204.19 25.58 o
-8 1 1 187.57 162.21 20.51 o
-7 1 1 91.74 98.92 9.67 o
-6 1 1 185.22 200.88 12.68 o
-5 1 1 0.12 2.10 0.91 o
-4 1 1 7772.62 7694.30 88.36 o
-3 1 1 254.22 313.91 11.18 o
-2 1 1 2407.25 2559.27 51.91 o
-1 1 1 247.36 242.59 7.10 o
0 1 1 373.84 411.99 16.69 o
1 1 1 6.72 16.85 2.53 o
2 1 1 2489.17 2104.07 55.89 o
3 1 1 1885.26 1840.42 33.53 o
4 1 1 1.43 0.45 1.32 o
5 1 1 251.35 243.70 16.60 o
6 1 1 62.93 84.06 17.41 o
7 1 1 543.58 545.79 40.20 o
8 1 1 15.98 13.48 7.20 o
-9 2 1 12.52 11.39 4.86 o
-8 2 1 677.98 707.99 35.11 o
-7 2 1 1654.41 1653.77 37.84 o
-6 2 1 8756.09 8720.73 119.35 o
-5 2 1 485.57 497.79 15.26 o
-4 2 1 5344.72 5355.56 60.35 o
-3 2 1 47.92 36.84 3.30 o
-2 2 1 30.95 31.18 4.16 o
-1 2 1 6921.89 6804.94 109.59 o
0 2 1 5396.86 5501.82 253.85 o
1 2 1 5456.23 5185.66 124.50 o
2 2 1 904.59 956.02 28.28 o
3 2 1 3386.35 3280.03 54.46 o
4 2 1 851.99 854.39 26.44 o
5 2 1 884.16 902.11 35.48 o
6 2 1 1053.50 1028.84 41.04 o
7 2 1 1230.84 1171.30 47.17 o
8 2 1 242.29 266.21 31.34 o
-9 3 1 65.50 75.61 15.58 o
-8 3 1 54.03 58.40 8.73 o
-7 3 1 186.80 171.48 13.86 o
-6 3 1 1461.52 1448.04 44.59 o
-5 3 1 680.92 678.70 18.71 o
-4 3 1 2084.96 2043.18 31.72 o
-3 3 1 396.77 410.05 12.99 o
-2 3 1 813.27 757.24 15.98 o
-1 3 1 2180.48 2514.83 40.96 o
0 3 1 15.47 36.49 5.00 o
1 3 1 200.38 168.95 18.84 o
2 3 1 11495.23 11377.99 150.99 o
3 3 1 994.91 972.84 34.92 o
4 3 1 234.81 227.14 15.32 o
5 3 1 17.40 30.77 7.97 o
6 3 1 274.62 280.56 22.85 o
7 3 1 597.73 582.62 35.34 o
-9 4 1 19.62 14.43 5.74 o
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-7 4 1 6491.30 6678.45 136.56 o
-6 4 1 850.06 893.22 34.83 o
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-4 4 1 3358.55 3342.71 53.03 o
-3 4 1 2949.21 2951.60 33.65 o
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-1 4 1 122.52 124.90 8.58 o
0 4 1 22.90 26.70 5.10 o
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2 4 1 1.12 5.53 4.24 o
3 4 1 1301.01 1336.31 45.86 o
4 4 1 12.68 11.92 4.37 o
5 4 1 605.14 596.07 35.00 o
6 4 1 1816.31 1869.40 67.15 o
7 4 1 137.20 124.91 17.90 o
-9 5 1 373.79 312.52 27.67 o
-8 5 1 60.77 67.74 17.23 o
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-6 5 1 992.59 1020.44 33.25 o
-5 5 1 91.73 98.62 10.91 o
-4 5 1 66.03 67.78 7.48 o
-3 5 1 6.36 10.44 3.06 o
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-1 5 1 15.66 32.34 10.84 o
0 5 1 266.68 262.88 14.30 o
1 5 1 1319.72 1253.26 42.87 o
2 5 1 4183.09 4108.92 91.05 o
3 5 1 725.07 776.05 38.23 o
4 5 1 34.89 37.70 7.04 o
5 5 1 165.88 141.25 18.12 o
6 5 1 1340.16 1249.09 59.68 o
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-6 6 1 1569.18 1571.91 55.91 o
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-4 6 1 1654.12 1692.47 57.49 o
-3 6 1 208.57 218.34 18.50 o
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0 6 1 647.35 632.43 23.93 o
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2 8 1 139.44 134.46 23.20 o
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-1 -9 2 1135.74 1159.23 55.03 o
0 -9 2 384.49 351.69 36.29 o
1 -9 2 772.55 771.55 53.93 o
2 -9 2 29.94 23.75 8.28 o
3 -9 2 5.14 9.24 4.83 o
4 -9 2 30.47 18.67 6.76 o
5 -9 2 377.06 345.85 30.46 o
-3 -8 2 817.72 811.68 45.20 o
-2 -8 2 564.01 586.69 36.07 o
-1 -8 2 195.32 174.20 21.69 o
0 -8 2 245.97 239.80 27.84 o
1 -8 2 3.24 8.75 4.31 o
2 -8 2 17.84 21.33 5.10 o
3 -8 2 1128.43 1134.01 62.37 o
4 -8 2 2225.70 2275.78 108.07 o
5 -8 2 58.25 68.88 10.60 o
6 -8 2 2247.81 2354.42 77.81 o
-5 -7 2 6.48 -4.47 8.86 o
-4 -7 2 28.68 46.20 10.91 o
-3 -7 2 7.64 12.99 10.82 o
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-1 -7 2 1122.07 1076.78 52.85 o
0 -7 2 37.05 49.80 7.62 o
1 -7 2 440.07 477.76 23.73 o
2 -7 2 210.11 212.57 19.66 o
3 -7 2 302.28 285.72 20.07 o
4 -7 2 82.67 73.92 11.79 o
5 -7 2 865.59 858.07 35.25 o
6 -7 2 80.07 89.61 13.16 o
7 -7 2 450.04 489.43 44.29 o
-6 -6 2 628.27 623.59 41.78 o
-5 -6 2 241.58 259.37 25.27 o
-4 -6 2 2410.57 2459.53 67.06 o
-3 -6 2 1345.53 1316.32 45.51 o
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0 -6 2 3420.81 3414.20 71.34 o
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2 -6 2 2370.38 2310.48 65.26 o
3 -6 2 411.17 436.41 18.99 o
4 -6 2 195.22 176.32 14.02 o
5 -6 2 446.90 451.65 22.98 o
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1 1 11 329.42 349.59 47.03 o
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