#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199049 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108069.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_2108069
_cell_angle_alpha                86.014
_cell_angle_beta                 89.423
_cell_angle_gamma                65.463
_cell_length_a                   8.9788
_cell_length_b                   10.1598
_cell_length_c                   11.6606
_exptl_crystal_F_000             487.00
_reflns_d_resolution_high        0.8401
_cod_data_source_file            ps50561_200Ksup4.hkl
_cod_data_source_block           1_200K
_shelx_title                     ' Br2Py_poly200K_0m in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            191.51
_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
2 0 0 5819.89 7372.04 147.11 o
3 0 0 7630.60 9199.44 184.18 o
4 0 0 497.77 659.49 19.54 o
5 0 0 3507.00 3658.31 77.53 o
6 0 0 35.65 35.05 10.33 o
7 0 0 19.92 122.83 29.07 o
8 0 0 4.29 18.07 13.39 o
9 0 0 1616.79 1661.07 63.30 o
-9 1 0 1287.11 1594.08 83.42 o
-8 1 0 134.98 104.99 17.19 o
-7 1 0 216.55 274.74 34.08 o
-6 1 0 2934.46 3178.59 63.94 o
-5 1 0 2.79 7.06 8.31 o
-4 1 0 2175.15 2199.02 44.67 o
-3 1 0 141.81 173.63 8.30 o
-2 1 0 2291.64 2572.30 42.47 o
-1 1 0 1441.00 1581.36 29.23 o
0 1 0 770.57 -1.11 1.11 o
4 1 0 2057.34 2548.06 115.66 o
5 1 0 1161.93 1325.79 47.85 o
6 1 0 16.74 2.76 11.42 o
7 1 0 2022.88 2124.09 157.56 o
8 1 0 90.66 60.19 52.32 o
9 1 0 1099.34 1090.90 110.94 o
10 1 0 109.42 122.74 63.73 o
-8 2 0 29.45 3.32 20.77 o
-7 2 0 200.07 194.69 18.19 o
-6 2 0 692.59 690.51 27.83 o
-5 2 0 1483.46 1499.00 39.28 o
-4 2 0 425.17 520.27 17.77 o
-3 2 0 553.89 567.05 15.64 o
-2 2 0 2580.86 2666.73 50.71 o
-1 2 0 833.59 810.96 18.94 o
0 2 0 11459.32 11209.94 238.19 o
1 2 0 1493.91 1365.02 38.87 o
7 2 0 72.21 -47.60 47.60 o
8 2 0 627.17 739.20 90.88 o
9 2 0 119.13 155.79 66.48 o
10 2 0 0.76 46.03 65.30 o
-8 3 0 514.25 523.83 35.69 o
-7 3 0 4.32 -22.16 22.16 o
-6 3 0 2773.39 3013.40 76.30 o
-5 3 0 412.86 477.16 18.85 o
-4 3 0 1700.54 1789.40 42.64 o
-3 3 0 1632.19 1674.14 38.87 o
-2 3 0 284.42 265.86 12.38 o
-1 3 0 3459.70 3429.65 77.83 o
0 3 0 6331.45 6237.67 134.80 o
1 3 0 1690.59 1531.59 35.40 o
2 3 0 334.94 277.92 15.02 o
9 3 0 223.72 325.34 73.57 o
10 3 0 786.59 965.01 117.63 o
-7 4 0 137.11 138.89 27.23 o
-6 4 0 591.55 604.93 29.60 o
-5 4 0 0.34 -11.71 11.71 o
-4 4 0 75.40 160.56 17.53 o
-3 4 0 1354.89 1428.44 32.90 o
-2 4 0 957.68 895.09 25.74 o
-1 4 0 772.01 882.20 47.75 o
0 4 0 1383.71 1301.34 42.98 o
1 4 0 5778.05 5788.63 125.56 o
2 4 0 418.98 451.11 15.29 o
3 4 0 7851.28 7013.04 216.98 o
10 4 0 146.28 52.72 76.71 o
-7 5 0 14.88 33.86 34.46 o
-6 5 0 2202.79 2311.84 58.51 o
-5 5 0 893.28 941.53 33.89 o
-4 5 0 673.24 669.39 28.15 o
-3 5 0 3049.02 3236.21 64.14 o
-2 5 0 153.37 169.12 12.64 o
-1 5 0 1021.68 1027.26 39.09 o
0 5 0 365.57 324.58 16.67 o
1 5 0 6.23 17.71 7.78 o
2 5 0 110.02 91.28 8.53 o
3 5 0 5391.19 5708.05 179.56 o
-6 6 0 67.69 58.22 28.18 o
-5 6 0 57.27 59.84 18.21 o
-4 6 0 383.90 343.46 35.41 o
-3 6 0 1554.21 1624.83 39.73 o
-2 6 0 117.33 79.70 13.08 o
-1 6 0 90.55 74.60 11.64 o
0 6 0 1049.29 1107.04 30.77 o
1 6 0 3259.34 3175.26 66.06 o
2 6 0 313.75 365.58 27.39 o
3 6 0 3349.47 3469.07 78.96 o
4 6 0 1103.28 995.28 42.00 o
-5 7 0 544.71 462.21 44.63 o
-4 7 0 89.67 62.39 18.92 o
-3 7 0 1565.98 1606.01 41.72 o
-2 7 0 357.15 352.82 19.03 o
-1 7 0 451.35 471.72 20.43 o
0 7 0 2190.70 2574.02 57.97 o
1 7 0 38.14 -6.56 12.10 o
2 7 0 807.77 1007.48 35.56 o
3 7 0 128.87 129.39 14.56 o
4 7 0 1013.31 966.78 47.80 o
5 7 0 347.71 378.07 25.98 o
6 7 0 1340.01 1390.67 75.93 o
-4 8 0 79.73 102.28 57.44 o
-3 8 0 385.94 371.14 26.99 o
-2 8 0 119.72 110.39 16.69 o
-1 8 0 24.22 -2.78 14.14 o
0 8 0 1047.62 1188.31 41.73 o
1 8 0 14.61 -9.63 13.91 o
2 8 0 13.00 63.19 24.76 o
3 8 0 511.01 536.45 36.11 o
4 8 0 1636.28 1838.15 62.63 o
5 8 0 269.57 249.68 26.28 o
6 8 0 2189.98 2612.19 129.04 o
-3 9 0 427.84 408.35 69.63 o
-2 9 0 713.89 598.45 37.90 o
-1 9 0 189.56 156.13 31.63 o
0 9 0 2388.19 2639.66 73.48 o
1 9 0 144.15 122.69 17.38 o
2 9 0 65.41 84.78 16.18 o
3 9 0 726.51 751.12 28.69 o
4 9 0 1.45 5.45 16.20 o
5 9 0 684.50 835.58 36.17 o
6 9 0 1.04 10.28 20.77 o
7 9 0 319.19 385.93 42.09 o
-1 10 0 126.46 157.36 59.80 o
0 10 0 81.35 73.35 22.77 o
1 10 0 3.89 -12.31 16.15 o
2 10 0 49.52 56.47 19.89 o
3 10 0 576.02 595.67 29.04 o
4 10 0 125.32 160.30 24.78 o
5 10 0 9.78 13.89 19.16 o
6 10 0 223.31 223.34 29.90 o
7 10 0 747.88 827.72 69.24 o
1 11 0 759.91 844.60 74.65 o
2 11 0 328.33 347.17 27.13 o
3 11 0 1375.61 1503.02 65.64 o
4 11 0 224.13 183.83 30.66 o
5 11 0 195.89 286.67 34.93 o
6 11 0 423.88 484.54 87.14 o
7 11 0 70.88 150.67 43.27 o
8 11 0 15.44 -26.36 39.34 o
4 12 0 40.49 84.54 35.86 o
5 12 0 9.66 70.50 28.99 o
-7 -11 1 144.19 201.42 46.03 o
-6 -11 1 564.74 608.58 37.26 o
-5 -11 1 1715.54 2098.45 77.06 o
-4 -11 1 338.82 347.47 35.96 o
-3 -11 1 1016.69 1130.15 46.56 o
-2 -11 1 464.39 512.38 34.10 o
-1 -11 1 63.85 78.93 27.48 o
-8 -10 1 11.66 -18.10 34.23 o
-7 -10 1 32.29 64.02 44.45 o
-6 -10 1 21.89 -0.79 27.79 o
-5 -10 1 486.73 576.66 33.59 o
-4 -10 1 45.54 28.93 22.87 o
-3 -10 1 160.29 207.39 21.13 o
-2 -10 1 171.28 176.45 21.92 o
-1 -10 1 11.34 8.72 25.04 o
0 -10 1 117.57 73.93 22.69 o
1 -10 1 97.46 -12.20 52.72 o
-7 -9 1 1065.49 1261.82 100.71 o
-6 -9 1 28.13 13.17 22.38 o
-5 -9 1 2952.76 3362.57 81.57 o
-4 -9 1 373.47 377.11 24.19 o
-3 -9 1 432.22 452.08 30.68 o
-2 -9 1 1856.28 2033.28 57.85 o
-1 -9 1 214.91 181.44 18.55 o
0 -9 1 898.23 996.69 39.39 o
1 -9 1 286.95 275.86 24.39 o
2 -9 1 41.71 29.39 33.61 o
3 -9 1 191.50 117.63 58.22 o
-6 -8 1 959.56 980.62 47.84 o
-5 -8 1 63.01 38.54 16.93 o
-4 -8 1 58.18 85.54 15.77 o
-3 -8 1 29.70 36.94 12.76 o
-2 -8 1 2854.58 3018.52 65.75 o
-1 -8 1 16.88 -4.72 13.60 o
0 -8 1 513.20 518.62 23.34 o
1 -8 1 472.86 357.73 19.93 o
2 -8 1 85.31 60.48 18.69 o
3 -8 1 88.63 80.81 21.77 o
4 -8 1 457.88 358.39 65.30 o
-6 -7 1 386.76 453.88 31.12 o
-5 -7 1 1593.76 1490.05 58.68 o
-4 -7 1 460.93 455.68 21.17 o
-3 -7 1 224.29 223.07 16.57 o
-2 -7 1 6103.85 6406.23 126.74 o
-1 -7 1 574.55 607.92 23.24 o
0 -7 1 1637.30 1725.27 43.30 o
1 -7 1 2764.47 2885.97 72.90 o
2 -7 1 0.07 7.41 13.03 o
3 -7 1 930.10 1031.07 36.41 o
4 -7 1 244.15 165.52 20.00 o
5 -7 1 76.84 36.92 27.20 o
-5 -6 1 92.35 114.87 24.39 o
-4 -6 1 643.73 764.49 29.16 o
-3 -6 1 206.21 199.48 13.75 o
-2 -6 1 3313.25 3366.49 69.00 o
-1 -6 1 14.62 18.74 10.22 o
0 -6 1 146.98 155.04 13.37 o
1 -6 1 1982.79 1958.45 52.37 o
2 -6 1 111.23 62.14 13.14 o
3 -6 1 756.41 753.81 27.05 o
4 -6 1 5.58 -15.57 15.57 o
5 -6 1 657.70 594.44 34.78 o
6 -6 1 1.25 -10.45 22.05 o
-6 -5 1 647.29 613.71 45.63 o
-5 -5 1 16.19 65.30 18.10 o
-4 -5 1 442.44 453.65 26.56 o
-3 -5 1 2346.53 2536.32 68.07 o
-2 -5 1 2684.63 2634.81 54.23 o
-1 -5 1 1523.86 1542.42 35.05 o
0 -5 1 786.92 738.79 22.99 o
1 -5 1 5963.07 5854.31 130.69 o
2 -5 1 414.66 411.90 16.87 o
3 -5 1 1098.86 1119.36 30.12 o
4 -5 1 825.05 791.99 25.29 o
5 -5 1 220.91 175.64 17.26 o
6 -5 1 1225.97 1258.38 57.01 o
-5 -4 1 4081.22 4389.58 196.31 o
-4 -4 1 289.68 449.57 28.72 o
-3 -4 1 1026.46 988.62 43.47 o
-2 -4 1 1134.24 1154.23 25.94 o
-1 -4 1 108.79 136.69 9.10 o
0 -4 1 1839.90 1831.32 39.51 o
1 -4 1 5667.39 6075.19 133.85 o
2 -4 1 15.10 14.93 8.20 o
3 -4 1 131.86 147.26 11.09 o
4 -4 1 2691.03 2825.92 53.76 o
5 -4 1 63.74 35.21 12.24 o
6 -4 1 410.43 369.08 41.51 o
7 -4 1 12.65 11.68 24.81 o
-10 -3 1 112.63 53.90 75.93 o
-4 -3 1 2310.43 2397.20 77.19 o
-3 -3 1 1315.98 1464.65 65.89 o
-2 -3 1 237.88 213.13 9.83 o
-1 -3 1 6172.34 6343.03 110.82 o
0 -3 1 2072.89 2002.11 41.22 o
1 -3 1 9141.47 8986.08 172.39 o
2 -3 1 2304.79 2286.09 48.34 o
3 -3 1 1169.29 1197.65 25.98 o
4 -3 1 8443.13 8901.82 150.47 o
5 -3 1 284.17 201.18 14.91 o
6 -3 1 778.47 864.61 35.40 o
7 -3 1 324.69 312.36 29.65 o
8 -3 1 542.90 488.08 34.97 o
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-9 -2 1 104.81 79.84 32.85 o
-8 -2 1 896.21 1025.60 64.91 o
-6 -2 1 1756.90 1774.46 62.31 o
-5 -2 1 10251.83 10900.77 473.26 o
-4 -2 1 773.89 799.76 21.34 o
-3 -2 1 4396.01 4437.13 97.22 o
-2 -2 1 6991.97 7247.09 221.99 o
-1 -2 1 24.34 23.35 3.26 o
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1 -2 1 19.60 28.11 4.54 o
2 -2 1 44.63 37.43 6.04 o
3 -2 1 144.11 126.50 8.06 o
4 -2 1 3869.99 4230.80 89.44 o
5 -2 1 537.42 581.63 23.15 o
6 -2 1 18.66 24.47 14.27 o
7 -2 1 294.02 278.33 21.12 o
8 -2 1 3.04 -4.09 31.77 o
-10 -1 1 63.41 46.83 31.26 o
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-7 -1 1 1217.69 1243.14 41.00 o
-6 -1 1 205.55 224.77 16.30 o
-5 -1 1 2616.65 2924.38 67.81 o
-4 -1 1 1245.22 1389.21 34.32 o
-3 -1 1 715.19 795.31 23.70 o
-2 -1 1 2047.84 2339.59 51.98 o
-1 -1 1 810.31 778.47 20.72 o
0 -1 1 8.28 4.85 2.57 o
1 -1 1 12498.02 14296.92 245.95 o
2 -1 1 5921.42 6757.45 135.34 o
3 -1 1 459.68 533.49 17.24 o
4 -1 1 9256.17 10557.50 219.74 o
5 -1 1 469.81 491.87 22.30 o
6 -1 1 1451.67 1599.84 46.18 o
7 -1 1 4208.57 4389.94 108.04 o
8 -1 1 98.05 87.57 18.04 o
9 -1 1 566.58 598.76 78.68 o
-9 0 1 92.05 123.03 22.20 o
-8 0 1 108.86 82.45 14.63 o
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-6 0 1 8.61 -1.00 9.88 o
-5 0 1 5559.21 5989.85 123.02 o
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-3 0 1 3041.73 3152.63 68.71 o
-2 0 1 18179.43 20433.77 505.46 o
-1 0 1 17.95 15.97 2.67 o
0 0 1 11871.98 -0.46 0.46 o
1 0 1 3180.48 3743.17 137.56 o
2 0 1 54.13 81.84 8.81 o
3 0 1 1227.74 1340.25 43.64 o
4 0 1 3832.22 4344.21 101.10 o
5 0 1 361.36 373.52 19.82 o
6 0 1 44.49 35.11 23.76 o
7 0 1 1431.95 1552.97 70.40 o
8 0 1 81.23 106.33 27.80 o
9 0 1 346.54 310.17 51.73 o
-9 1 1 485.82 525.38 27.29 o
-8 1 1 239.13 289.42 23.54 o
-7 1 1 585.18 645.29 24.85 o
-6 1 1 743.70 760.42 30.44 o
-5 1 1 556.17 493.45 18.55 o
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-3 1 1 482.21 466.83 15.54 o
-2 1 1 8763.45 9296.61 163.39 o
-1 1 1 2.89 15.43 2.76 o
0 1 1 1589.15 477.59 24.39 o
1 1 1 347.19 96.38 10.62 o
2 1 1 1515.37 1764.01 98.74 o
3 1 1 822.02 948.49 64.12 o
4 1 1 4488.94 5504.48 295.44 o
5 1 1 1945.13 2066.54 129.82 o
6 1 1 177.67 202.60 46.03 o
7 1 1 4969.07 5452.55 306.07 o
8 1 1 692.57 690.78 58.81 o
9 1 1 478.90 499.04 42.88 o
10 1 1 977.59 1139.29 119.59 o
-8 2 1 2.66 8.30 20.79 o
-7 2 1 1200.81 1304.01 36.47 o
-6 2 1 22.69 12.08 11.56 o
-5 2 1 3080.92 3116.15 63.32 o
-4 2 1 4490.36 4748.28 82.28 o
-3 2 1 109.64 88.79 7.92 o
-2 2 1 9487.28 9504.87 167.82 o
-1 2 1 2441.69 2553.07 51.89 o
0 2 1 1187.73 1091.86 24.20 o
1 2 1 18570.34 18291.66 555.80 o
5 2 1 72.82 56.65 32.65 o
6 2 1 1744.03 1742.38 121.56 o
7 2 1 2042.51 2146.01 148.31 o
8 2 1 32.56 2.36 52.72 o
9 2 1 4.70 -13.38 49.57 o
10 2 1 397.70 391.83 77.50 o
-8 3 1 1033.29 1285.48 79.04 o
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-6 3 1 1062.21 1192.84 38.45 o
-5 3 1 1132.33 1150.77 30.81 o
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-3 3 1 1122.79 1154.98 27.33 o
-2 3 1 5279.86 5423.47 98.39 o
-1 3 1 587.23 635.81 20.81 o
0 3 1 391.88 364.87 14.03 o
1 3 1 5933.11 5794.51 124.73 o
7 3 1 2603.47 2493.77 166.02 o
8 3 1 1477.97 1703.82 142.41 o
9 3 1 5.49 24.78 57.44 o
10 3 1 2530.83 2506.36 185.69 o
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-5 4 1 30.04 35.05 14.13 o
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-1 4 1 4151.02 4255.27 85.83 o
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1 4 1 11967.08 11672.98 249.48 o
2 4 1 371.60 348.94 19.89 o
9 4 1 38.36 112.12 62.55 o
10 4 1 717.27 688.85 103.86 o
-7 5 1 39.03 16.34 23.24 o
-6 5 1 489.15 490.80 26.33 o
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-1 5 1 500.74 482.33 19.73 o
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2 5 1 282.98 295.51 31.88 o
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-6 6 1 20.76 -14.47 31.45 o
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3 9 1 235.33 234.86 19.32 o
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0 10 1 23.73 15.28 18.48 o
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5 10 1 829.62 962.82 41.34 o
6 10 1 254.82 218.27 29.73 o
7 10 1 1876.23 1893.44 106.22 o
0 11 1 177.48 105.83 61.37 o
1 11 1 602.39 697.62 119.83 o
2 11 1 0.23 -14.68 17.08 o
3 11 1 120.88 142.93 24.76 o
4 11 1 4.31 -26.57 26.57 o
5 11 1 35.79 64.04 28.17 o
6 11 1 34.08 2.62 31.76 o
7 11 1 668.95 575.55 56.65 o
4 12 1 16.78 32.45 22.20 o
5 12 1 570.95 643.20 71.22 o
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-4 -11 2 122.06 110.11 22.47 o
-3 -11 2 36.17 34.57 22.13 o
-2 -11 2 152.02 142.77 26.22 o
-1 -11 2 109.12 92.45 51.93 o
-8 -10 2 61.95 69.63 38.55 o
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-5 -10 2 329.64 344.81 29.20 o
-4 -10 2 69.02 60.39 19.33 o
-3 -10 2 151.94 171.54 21.29 o
-2 -10 2 43.17 33.57 19.38 o
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0 -10 2 157.09 107.66 26.18 o
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