#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199049 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108067.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_2108067
_cell_angle_alpha                85.879
_cell_angle_beta                 89.310
_cell_angle_gamma                65.160
_cell_length_a                   8.9545
_cell_length_b                   10.1012
_cell_length_c                   11.5659
_exptl_crystal_F_000             487.00
_reflns_d_resolution_high        0.7966
_cod_data_source_file            ps50561_100Ksup2.hkl
_cod_data_source_block           1_100K
_shelx_title                     ' Br2Py_100K_0m in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            199.17
_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 4145.44 2405.79 106.95 o
2 0 0 4901.63 6233.21 136.33 o
3 0 0 8609.78 9872.23 215.97 o
4 0 0 740.00 954.11 27.41 o
5 0 0 3210.77 3191.92 66.07 o
6 0 0 70.58 79.91 8.23 o
7 0 0 376.69 446.30 22.34 o
8 0 0 26.87 25.38 10.90 o
9 0 0 2637.10 2646.24 101.05 o
10 0 0 69.06 73.21 23.86 o
-9 1 0 2554.19 2608.74 93.43 o
-8 1 0 161.90 129.48 12.69 o
-7 1 0 803.86 844.97 47.75 o
-6 1 0 3587.83 3759.27 87.84 o
-5 1 0 18.66 9.97 4.34 o
-4 1 0 3357.37 3502.28 62.21 o
-3 1 0 121.84 170.87 5.69 o
-2 1 0 1641.00 1952.73 33.05 o
-1 1 0 1369.73 1548.18 26.87 o
0 1 0 879.48 855.71 40.73 o
2 1 0 2198.09 2795.90 145.23 o
3 1 0 10422.55 13815.38 551.56 o
4 1 0 2098.57 2757.03 138.18 o
5 1 0 849.62 942.64 30.13 o
6 1 0 4.26 0.91 6.09 o
7 1 0 3430.65 3451.28 114.75 o
8 1 0 61.99 58.41 23.23 o
9 1 0 1411.14 1525.12 111.47 o
10 1 0 567.21 618.34 60.32 o
-9 2 0 620.02 540.58 34.37 o
-8 2 0 3.54 0.51 13.18 o
-7 2 0 882.49 901.12 29.11 o
-6 2 0 1090.13 1081.89 28.80 o
-5 2 0 1356.93 1337.43 32.59 o
-4 2 0 1326.76 1459.17 31.79 o
-3 2 0 568.46 665.23 13.51 o
-2 2 0 2041.23 2187.93 35.17 o
-1 2 0 1061.47 1152.26 20.32 o
0 2 0 11534.99 12644.32 217.97 o
1 2 0 1379.92 1414.86 35.95 o
3 2 0 7676.43 7515.07 545.68 o
4 2 0 724.46 847.24 41.38 o
5 2 0 3272.00 3706.34 155.10 o
6 2 0 1802.44 2026.25 82.10 o
7 2 0 221.10 245.25 24.26 o
8 2 0 493.61 531.95 46.09 o
9 2 0 152.44 130.68 27.24 o
10 2 0 136.23 143.70 34.48 o
-8 3 0 525.93 526.61 36.65 o
-7 3 0 149.09 120.41 13.38 o
-6 3 0 4077.22 4273.27 92.57 o
-5 3 0 504.91 562.83 18.99 o
-4 3 0 3422.15 3486.65 64.62 o
-3 3 0 1809.31 1808.78 32.66 o
-2 3 0 88.86 87.03 5.32 o
-1 3 0 5331.18 5526.91 90.90 o
0 3 0 6303.09 6764.24 114.03 o
1 3 0 1488.93 1545.66 29.36 o
2 3 0 555.89 537.54 20.16 o
4 3 0 24.36 -0.44 14.41 o
5 3 0 21.20 -3.95 11.55 o
6 3 0 1685.64 1741.16 153.88 o
7 3 0 1320.74 1313.45 57.62 o
8 3 0 174.80 115.93 26.44 o
9 3 0 198.60 257.99 80.54 o
10 3 0 1961.70 2040.84 115.60 o
11 3 0 208.34 221.33 75.09 o
-8 4 0 3.69 -7.76 23.05 o
-7 4 0 101.50 91.52 16.09 o
-6 4 0 1140.76 1115.44 32.83 o
-5 4 0 2.34 -3.73 8.55 o
-4 4 0 13.99 27.26 7.33 o
-3 4 0 1926.64 1976.91 36.86 o
-2 4 0 629.60 546.56 13.21 o
-1 4 0 336.28 449.89 12.58 o
0 4 0 1573.07 1516.27 27.86 o
1 4 0 5503.40 5936.56 103.79 o
2 4 0 698.44 814.91 22.64 o
3 4 0 8194.15 8274.17 232.08 o
5 4 0 1886.33 1678.07 134.02 o
6 4 0 10830.23 10704.96 514.32 o
7 4 0 152.55 129.01 23.67 o
8 4 0 587.54 653.50 83.82 o
9 4 0 399.71 427.73 40.36 o
10 4 0 457.20 519.31 90.36 o
11 4 0 499.22 531.11 52.97 o
-7 5 0 34.29 -2.50 21.60 o
-6 5 0 3821.94 3846.87 96.18 o
-5 5 0 1009.42 1060.17 30.04 o
-4 5 0 1635.89 1652.16 37.95 o
-3 5 0 4533.55 4476.42 80.77 o
-2 5 0 82.50 93.28 6.59 o
-1 5 0 1910.65 1920.40 35.86 o
0 5 0 445.57 416.16 11.21 o
1 5 0 37.21 51.78 4.65 o
2 5 0 281.82 287.31 9.46 o
3 5 0 5935.29 6470.88 189.51 o
4 5 0 3115.50 3613.30 119.13 o
6 5 0 3963.88 3465.27 262.36 o
7 5 0 600.75 551.62 44.91 o
8 5 0 1.68 -30.56 30.56 o
9 5 0 536.80 502.02 72.90 o
10 5 0 889.30 857.13 114.81 o
11 5 0 21.67 -16.10 27.07 o
-6 6 0 267.04 234.50 23.74 o
-5 6 0 44.04 45.10 11.83 o
-4 6 0 246.17 210.76 12.81 o
-3 6 0 2819.21 2709.21 52.67 o
-2 6 0 142.85 116.99 8.02 o
-1 6 0 510.89 499.61 14.71 o
0 6 0 1727.64 1761.82 34.78 o
1 6 0 3083.90 3095.42 56.37 o
2 6 0 894.31 1006.69 21.81 o
3 6 0 3483.81 3645.11 78.66 o
4 6 0 1149.70 1077.50 34.76 o
7 6 0 667.17 629.06 68.10 o
8 6 0 1152.66 818.08 93.42 o
9 6 0 3342.94 3105.12 250.58 o
10 6 0 9.78 20.34 21.79 o
11 6 0 787.68 691.23 56.63 o
-5 7 0 609.96 614.08 31.33 o
-4 7 0 131.00 104.46 12.23 o
-3 7 0 2751.78 2613.45 59.29 o
-2 7 0 439.24 415.43 14.49 o
-1 7 0 1024.50 982.40 22.76 o
0 7 0 3367.54 3525.64 65.68 o
1 7 0 95.61 80.01 7.65 o
2 7 0 1673.49 1731.02 35.32 o
3 7 0 320.50 357.78 12.18 o
4 7 0 1121.74 1096.27 40.32 o
5 7 0 789.14 802.30 33.27 o
6 7 0 1636.99 1823.00 110.45 o
9 7 0 1425.98 1197.00 116.99 o
10 7 0 101.17 78.58 41.47 o
-4 8 0 185.36 175.42 19.83 o
-3 8 0 921.94 962.59 55.40 o
-2 8 0 87.25 80.38 11.03 o
-1 8 0 133.12 98.41 10.49 o
0 8 0 1968.25 1875.58 40.36 o
1 8 0 0.58 -4.25 7.35 o
2 8 0 270.22 282.85 14.58 o
3 8 0 375.52 398.09 14.82 o
4 8 0 1626.99 1818.96 47.36 o
5 8 0 127.30 129.30 10.21 o
6 8 0 2511.90 2687.09 113.13 o
-3 9 0 877.52 820.26 36.48 o
-2 9 0 864.84 991.42 50.16 o
-1 9 0 309.98 236.86 15.58 o
0 9 0 4336.88 4374.92 103.29 o
1 9 0 197.09 177.88 12.24 o
2 9 0 282.47 324.37 15.68 o
3 9 0 1305.42 1360.83 38.31 o
4 9 0 1.17 -2.12 8.12 o
5 9 0 1453.24 1611.48 49.91 o
6 9 0 0.86 8.60 9.91 o
7 9 0 477.93 554.85 49.33 o
-2 10 0 213.16 182.85 27.75 o
-1 10 0 261.74 256.42 25.55 o
0 10 0 299.81 300.20 26.92 o
1 10 0 13.07 14.43 11.09 o
2 10 0 22.38 1.61 9.68 o
3 10 0 1354.49 1422.62 42.44 o
4 10 0 102.75 89.55 11.43 o
5 10 0 16.32 24.81 9.70 o
6 10 0 136.05 144.01 18.34 o
7 10 0 987.54 1121.17 48.81 o
0 11 0 1945.58 2180.20 91.23 o
1 11 0 1108.46 1256.36 61.74 o
2 11 0 562.37 613.39 34.65 o
3 11 0 2690.54 2987.64 91.54 o
4 11 0 391.34 389.00 23.75 o
5 11 0 440.73 530.48 24.09 o
6 11 0 1016.13 1056.81 46.93 o
7 11 0 87.84 92.83 27.44 o
8 11 0 106.78 101.36 40.16 o
2 12 0 63.72 72.71 21.92 o
3 12 0 669.50 660.12 40.45 o
4 12 0 68.66 69.38 18.40 o
5 12 0 103.73 116.13 22.16 o
6 12 0 142.30 127.45 26.33 o
7 12 0 316.21 326.84 31.21 o
-7 -12 1 15.32 15.84 23.28 o
-6 -12 1 51.39 45.67 19.26 o
-5 -12 1 609.36 667.73 45.54 o
-4 -12 1 121.08 117.94 23.99 o
-3 -12 1 53.92 30.21 18.18 o
-2 -12 1 20.71 1.76 19.74 o
-8 -11 1 739.54 756.31 50.57 o
-7 -11 1 220.08 236.35 21.16 o
-6 -11 1 743.23 846.03 35.19 o
-5 -11 1 2982.98 3476.42 103.03 o
-4 -11 1 258.67 259.06 28.83 o
-3 -11 1 1268.04 1471.11 58.86 o
-2 -11 1 621.05 713.18 43.01 o
-1 -11 1 2.68 -2.95 18.27 o
0 -11 1 423.79 419.86 42.44 o
-8 -10 1 117.34 82.94 39.29 o
-7 -10 1 70.27 59.13 14.01 o
-6 -10 1 48.00 43.67 10.45 o
-5 -10 1 1012.13 1108.39 37.53 o
-4 -10 1 27.96 1.37 10.07 o
-3 -10 1 136.69 149.74 13.49 o
-2 -10 1 339.80 310.33 18.95 o
-1 -10 1 145.73 167.20 18.84 o
0 -10 1 95.76 64.96 15.85 o
1 -10 1 228.02 179.59 57.19 o
2 -10 1 506.35 551.67 49.67 o
-8 -9 1 524.06 432.61 40.16 o
-7 -9 1 1759.59 1790.44 70.63 o
-6 -9 1 31.14 29.85 15.74 o
-5 -9 1 4784.32 5133.87 119.25 o
-4 -9 1 419.14 445.40 22.36 o
-3 -9 1 505.63 524.17 20.77 o
-2 -9 1 2951.90 2985.51 77.70 o
-1 -9 1 102.40 87.68 10.72 o
0 -9 1 841.45 849.51 35.29 o
1 -9 1 350.41 314.47 17.10 o
2 -9 1 10.41 13.74 14.89 o
3 -9 1 167.70 138.59 27.72 o
-7 -8 1 2.26 -11.79 15.72 o
-6 -8 1 1111.88 1082.21 36.41 o
-5 -8 1 276.61 271.21 15.87 o
-4 -8 1 136.17 152.24 10.73 o
-3 -8 1 15.87 18.27 7.08 o
-2 -8 1 4540.54 4643.42 102.98 o
-1 -8 1 0.05 0.01 7.97 o
0 -8 1 538.27 535.19 18.40 o
1 -8 1 771.57 649.09 33.75 o
2 -8 1 452.52 428.64 22.52 o
3 -8 1 42.99 30.99 12.34 o
4 -8 1 880.04 814.03 40.38 o
-7 -7 1 788.11 825.94 58.06 o
-6 -7 1 563.45 435.23 38.85 o
-5 -7 1 2491.50 2450.41 79.54 o
-4 -7 1 750.46 787.00 28.37 o
-3 -7 1 269.49 270.19 11.81 o
-2 -7 1 8129.69 8647.79 158.19 o
-1 -7 1 643.87 659.44 19.13 o
0 -7 1 1638.43 1682.74 35.88 o
1 -7 1 3894.77 3937.97 72.76 o
2 -7 1 89.23 73.26 8.97 o
3 -7 1 882.69 910.57 25.01 o
4 -7 1 316.26 307.47 19.69 o
5 -7 1 6.60 17.04 16.36 o
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-5 -6 1 20.67 18.23 6.58 o
-4 -6 1 930.77 1026.62 32.36 o
-3 -6 1 148.82 136.58 8.99 o
-2 -6 1 4437.24 4563.55 84.99 o
-1 -6 1 69.15 73.66 6.34 o
0 -6 1 86.65 98.45 7.35 o
1 -6 1 2589.51 2541.26 48.33 o
2 -6 1 207.29 160.78 9.64 o
3 -6 1 555.39 488.55 16.40 o
4 -6 1 0.81 -6.97 6.97 o
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6 -6 1 17.81 1.02 18.41 o
-11 -5 1 109.97 5.24 29.25 o
-8 -5 1 904.61 744.30 86.44 o
-7 -5 1 569.35 412.97 55.88 o
-6 -5 1 963.61 851.26 55.88 o
-5 -5 1 0.89 0.53 6.11 o
-4 -5 1 755.44 815.49 31.08 o
-3 -5 1 2282.86 2500.02 63.28 o
-2 -5 1 3664.91 3774.97 73.86 o
-1 -5 1 1941.85 1995.11 40.48 o
0 -5 1 913.21 932.04 20.15 o
1 -5 1 7984.30 7801.80 129.90 o
2 -5 1 593.85 555.00 14.89 o
3 -5 1 928.82 906.31 21.91 o
4 -5 1 1312.86 1262.27 28.87 o
5 -5 1 110.15 98.40 10.73 o
6 -5 1 1188.01 1145.97 48.77 o
7 -5 1 3.36 -13.72 21.76 o
-11 -4 1 1263.95 1374.23 111.32 o
-10 -4 1 609.28 568.81 63.74 o
-8 -4 1 2911.95 2409.28 201.25 o
-7 -4 1 665.72 663.32 51.02 o
-6 -4 1 5244.50 4982.26 372.37 o
-5 -4 1 4119.22 4057.44 163.14 o
-4 -4 1 246.01 360.49 17.62 o
-3 -4 1 999.07 1027.56 38.19 o
-2 -4 1 1535.38 1659.27 38.04 o
-1 -4 1 380.35 436.13 11.81 o
0 -4 1 1616.61 1802.09 35.44 o
1 -4 1 7423.12 7806.47 129.46 o
2 -4 1 2.45 -0.83 3.47 o
3 -4 1 53.42 47.25 5.50 o
4 -4 1 4327.55 4448.47 86.62 o
5 -4 1 148.50 146.28 11.46 o
6 -4 1 234.34 209.66 13.64 o
7 -4 1 5.42 -7.19 13.27 o
8 -4 1 485.61 453.60 37.21 o
-10 -3 1 52.17 10.48 31.43 o
-9 -3 1 59.57 88.18 29.25 o
-8 -3 1 3342.23 3004.20 143.95 o
-7 -3 1 84.96 50.23 11.51 o
-6 -3 1 301.81 292.42 19.71 o
-5 -3 1 3739.47 4224.99 288.77 o
-4 -3 1 2706.15 2607.78 83.40 o
-3 -3 1 1343.55 1395.96 67.29 o
-2 -3 1 339.84 341.91 12.31 o
-1 -3 1 7146.60 7929.35 161.06 o
0 -3 1 2662.53 2908.73 54.43 o
1 -3 1 9985.34 10441.72 177.08 o
2 -3 1 3338.53 3627.69 61.97 o
3 -3 1 1210.01 1219.02 23.14 o
4 -3 1 11005.68 11690.75 215.28 o
5 -3 1 333.06 307.59 14.00 o
6 -3 1 498.54 485.47 18.13 o
7 -3 1 657.28 647.05 24.72 o
8 -3 1 1303.07 1348.01 50.43 o
-10 -2 1 638.51 578.85 67.66 o
-9 -2 1 157.82 143.91 19.76 o
-8 -2 1 1463.14 1570.85 220.67 o
-7 -2 1 776.60 772.40 31.60 o
-6 -2 1 2694.89 2661.85 86.13 o
-5 -2 1 11518.91 12116.62 307.70 o
-4 -2 1 741.44 733.30 26.80 o
-3 -2 1 5371.09 5392.64 131.87 o
-2 -2 1 6776.05 7613.28 245.99 o
-1 -2 1 55.31 62.35 3.45 o
0 -2 1 31379.09 36706.69 663.25 o
1 -2 1 37.08 43.41 2.95 o
2 -2 1 211.45 242.41 7.15 o
3 -2 1 125.88 109.02 5.17 o
4 -2 1 4836.68 5120.95 99.69 o
5 -2 1 420.95 482.55 16.25 o
6 -2 1 5.13 10.06 7.30 o
7 -2 1 691.52 661.78 26.72 o
8 -2 1 7.79 6.11 12.67 o
9 -2 1 425.43 358.95 27.12 o
-10 -1 1 29.63 25.18 18.75 o
-9 -1 1 1027.67 980.00 63.52 o
-8 -1 1 1424.45 1529.10 58.57 o
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-6 -1 1 89.84 98.31 7.47 o
-5 -1 1 3409.04 3614.05 82.74 o
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0 -1 1 6.91 13.75 2.13 o
1 -1 1 13152.44 16829.67 329.02 o
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3 -1 1 400.09 476.55 13.98 o
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6 -1 1 1402.66 1580.22 42.31 o
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8 -1 1 156.31 147.07 12.37 o
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-10 0 1 355.27 370.25 34.49 o
-9 0 1 450.92 407.58 25.89 o
-8 0 1 231.04 186.86 12.89 o
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-5 0 1 6842.26 6924.19 151.79 o
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-2 0 1 18669.53 20855.30 512.89 o
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1 0 1 3264.30 4138.74 98.58 o
2 0 1 102.94 144.64 5.49 o
3 0 1 978.23 1080.04 25.31 o
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5 0 1 995.15 1084.20 32.20 o
6 0 1 91.60 89.90 8.48 o
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8 0 1 10.23 16.50 13.43 o
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10 0 1 336.73 339.84 36.07 o
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-8 1 1 268.00 303.83 23.49 o
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0 1 1 1868.56 1976.80 43.45 o
1 1 1 339.18 373.32 16.89 o
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6 1 1 197.33 210.54 17.25 o
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4 2 1 252.83 340.82 19.74 o
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0 3 1 620.14 629.41 11.91 o
1 3 1 6531.84 7009.74 120.53 o
2 3 1 109.68 110.82 6.80 o
4 3 1 5091.89 6117.10 296.12 o
5 3 1 3069.58 3162.19 160.79 o
6 3 1 141.11 171.85 17.48 o
7 3 1 2815.71 3032.23 122.49 o
8 3 1 2662.18 2801.64 142.93 o
9 3 1 0.67 -1.14 19.64 o
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-6 4 1 687.13 645.50 23.27 o
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2 4 1 402.63 440.49 12.02 o
5 4 1 60.16 41.23 15.31 o
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1 2 14 30.51 42.90 22.78 o
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