#------------------------------------------------------------------------------
#$Date: 2020-01-31 07:51:43 +0200 (Fri, 31 Jan 2020) $
#$Revision: 247406 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021967.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_2021967
_cell_angle_alpha                101.579
_cell_angle_beta                 106.761
_cell_angle_gamma                95.588
_cell_length_a                   6.9610
_cell_length_b                   7.9482
_cell_length_c                   10.9901
_exptl_crystal_F_000             432.00
_reflns_d_resolution_high        0.8202
_cod_data_source_file            jx30522sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' P-1_a.res in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            205.87
_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 4011.46 4206.78 87.44 o
2 0 0 21632.59 22321.22 383.38 o
3 0 0 9578.58 10405.32 370.85 o
4 0 0 1152.26 1158.90 59.18 o
5 0 0 8.92 18.03 14.65 o
6 0 0 3073.24 3182.16 115.50 o
7 0 0 1661.34 1791.55 103.47 o
8 0 0 318.83 283.29 53.11 o
-8 1 0 1337.22 1438.07 148.77 o
-7 1 0 32.03 145.96 53.43 o
-6 1 0 370.82 463.09 62.16 o
-5 1 0 2563.79 2655.32 115.71 o
-4 1 0 3812.61 3971.31 170.51 o
-3 1 0 1851.43 1840.19 65.43 o
-2 1 0 15286.33 14828.41 270.57 o
-1 1 0 1618.31 1722.65 47.34 o
0 1 0 1692.69 1820.89 78.37 o
1 1 0 5032.06 4972.69 83.48 o
2 1 0 392.52 399.99 17.81 o
3 1 0 438.52 427.69 20.81 o
4 1 0 2765.22 2629.44 107.48 o
5 1 0 4377.51 4158.41 122.52 o
6 1 0 1072.75 1015.30 70.76 o
7 1 0 4339.22 4414.56 171.51 o
-8 2 0 756.58 639.14 78.10 o
-7 2 0 2923.76 2929.54 125.36 o
-6 2 0 2234.60 2312.15 116.82 o
-5 2 0 1877.39 1801.97 94.51 o
-4 2 0 7257.77 7090.17 215.31 o
-3 2 0 3942.39 4105.45 104.10 o
-2 2 0 2308.78 2419.62 66.23 o
-1 2 0 925.53 907.44 24.29 o
0 2 0 822.20 763.04 29.24 o
1 2 0 326.20 372.32 19.73 o
2 2 0 1922.42 1666.04 48.61 o
3 2 0 7232.62 7345.80 125.57 o
4 2 0 436.99 446.72 26.61 o
5 2 0 5277.87 5198.76 178.35 o
6 2 0 1916.83 1892.26 121.81 o
7 2 0 329.63 342.52 52.06 o
-8 3 0 663.62 747.01 82.09 o
-7 3 0 764.88 818.33 74.47 o
-6 3 0 5376.79 5658.64 208.55 o
-5 3 0 1255.86 1321.02 112.69 o
-4 3 0 4294.18 4409.64 177.08 o
-3 3 0 9595.18 9528.30 253.72 o
-2 3 0 64.73 25.67 16.43 o
-1 3 0 2653.50 2902.93 70.61 o
0 3 0 9314.95 9112.32 181.38 o
1 3 0 6793.92 6710.42 134.23 o
2 3 0 224.45 244.51 19.99 o
3 3 0 10603.34 11151.49 196.41 o
4 3 0 2995.99 3134.24 84.10 o
5 3 0 4.17 41.58 18.47 o
6 3 0 1447.97 1447.61 60.71 o
7 3 0 1315.30 1087.26 92.47 o
-7 4 0 343.42 356.16 61.83 o
-6 4 0 205.22 152.26 44.46 o
-5 4 0 2417.17 2406.31 107.27 o
-4 4 0 1490.86 1484.97 76.20 o
-3 4 0 37.76 9.62 10.23 o
-2 4 0 10067.76 10281.08 224.20 o
-1 4 0 3318.94 3242.50 67.71 o
0 4 0 1113.30 1088.21 40.55 o
1 4 0 8134.02 8321.83 170.96 o
2 4 0 2738.02 2880.60 88.56 o
3 4 0 823.22 867.86 42.59 o
4 4 0 3312.31 3351.65 89.61 o
5 4 0 409.59 478.58 36.35 o
6 4 0 69.12 19.20 31.30 o
-7 5 0 1256.91 1365.72 132.33 o
-6 5 0 1598.73 1557.71 118.65 o
-5 5 0 78.01 92.66 28.13 o
-4 5 0 5448.33 5379.11 147.92 o
-3 5 0 4501.29 4421.53 128.86 o
-2 5 0 249.79 241.75 21.32 o
-1 5 0 6102.79 6185.04 116.70 o
0 5 0 4997.79 5288.08 117.06 o
1 5 0 400.90 433.55 34.28 o
2 5 0 2171.08 2344.95 79.75 o
3 5 0 3151.63 3175.60 95.12 o
4 5 0 62.85 46.63 22.11 o
5 5 0 2734.14 2652.30 122.94 o
6 5 0 1136.88 1028.57 90.88 o
-7 6 0 80.07 82.87 48.66 o
-6 6 0 2047.83 2155.19 116.82 o
-5 6 0 1997.65 1957.13 135.43 o
-4 6 0 425.37 380.65 37.23 o
-3 6 0 3682.23 3591.01 95.01 o
-2 6 0 1684.56 1777.25 76.39 o
-1 6 0 18.91 19.82 15.56 o
0 6 0 1975.18 2163.69 74.86 o
1 6 0 5950.10 6194.52 143.15 o
2 6 0 4.80 67.33 25.17 o
3 6 0 3878.11 3835.55 118.41 o
4 6 0 2513.46 2428.73 99.80 o
5 6 0 13.89 -7.82 31.59 o
-6 7 0 715.07 736.02 115.48 o
-5 7 0 2213.02 2195.05 148.13 o
-4 7 0 409.49 381.94 51.15 o
-3 7 0 29.43 40.28 35.17 o
-2 7 0 2785.05 2778.45 81.41 o
-1 7 0 1785.21 1829.26 67.96 o
0 7 0 312.81 333.10 39.24 o
1 7 0 2692.53 2791.58 102.27 o
2 7 0 361.30 414.02 46.55 o
3 7 0 27.85 44.33 29.31 o
4 7 0 336.88 273.73 41.60 o
-5 8 0 35.05 -9.28 34.90 o
-4 8 0 1646.27 1402.18 83.30 o
-3 8 0 1082.84 1146.25 65.02 o
-2 8 0 22.73 23.68 26.00 o
-1 8 0 2648.31 2705.72 100.53 o
0 8 0 1532.92 1633.09 115.44 o
1 8 0 151.50 107.02 53.84 o
2 8 0 1085.78 872.65 117.66 o
3 8 0 1055.33 888.53 139.36 o
-3 9 0 1676.87 1612.24 83.57 o
-2 9 0 1820.70 1815.89 114.28 o
-1 9 0 0.04 29.12 60.67 o
0 9 0 929.94 770.35 96.37 o
1 9 0 1781.54 1605.13 161.41 o
-1 -9 1 1776.63 1811.15 135.52 o
0 -9 1 170.19 80.52 91.48 o
1 -9 1 253.39 266.55 65.93 o
2 -9 1 1616.87 1691.18 83.66 o
3 -9 1 886.99 952.76 88.22 o
-3 -8 1 1919.67 1758.02 179.55 o
-2 -8 1 370.22 344.53 53.80 o
-1 -8 1 2.79 15.60 26.93 o
0 -8 1 813.32 961.46 67.08 o
1 -8 1 3727.38 3651.82 129.99 o
2 -8 1 35.46 37.66 25.60 o
3 -8 1 3058.38 3191.47 99.80 o
4 -8 1 533.52 531.73 47.97 o
5 -8 1 528.09 376.73 65.10 o
-4 -7 1 896.48 952.72 67.40 o
-3 -7 1 19.56 31.55 26.75 o
-2 -7 1 2226.77 2340.91 98.85 o
-1 -7 1 3429.81 3546.87 101.87 o
0 -7 1 342.48 396.02 34.72 o
1 -7 1 4343.70 4586.79 101.69 o
2 -7 1 2294.36 2252.49 71.24 o
3 -7 1 799.55 694.56 61.47 o
4 -7 1 2990.45 2946.67 213.90 o
5 -7 1 1063.68 996.40 86.77 o
6 -7 1 54.45 91.89 41.51 o
-5 -6 1 110.68 147.25 34.99 o
-4 -6 1 1103.62 1207.73 58.17 o
-3 -6 1 648.13 659.38 43.13 o
-2 -6 1 51.68 45.70 30.64 o
-1 -6 1 5110.65 5389.61 129.52 o
0 -6 1 1215.36 1259.20 51.83 o
1 -6 1 1998.12 2115.44 59.00 o
2 -6 1 2533.06 2550.24 78.69 o
3 -6 1 587.75 588.45 42.82 o
4 -6 1 524.76 415.68 63.68 o
5 -6 1 1435.00 1479.91 103.47 o
6 -6 1 2487.61 2306.04 135.78 o
-6 -5 1 1166.26 1043.01 74.47 o
-5 -5 1 1250.28 1305.41 67.43 o
-4 -5 1 1.54 -7.84 19.16 o
-3 -5 1 7624.92 7716.47 194.54 o
-2 -5 1 2953.31 2948.95 75.03 o
-1 -5 1 1281.68 1390.57 51.82 o
0 -5 1 4286.28 4525.76 106.64 o
1 -5 1 2800.97 2878.84 70.75 o
2 -5 1 396.33 375.97 23.62 o
3 -5 1 2097.80 2090.61 84.56 o
4 -5 1 5647.69 5669.69 138.57 o
5 -5 1 15.51 20.92 23.57 o
6 -5 1 3868.41 3678.48 310.15 o
7 -5 1 899.32 750.98 181.17 o
-6 -4 1 115.15 46.08 22.88 o
-5 -4 1 3552.87 3766.89 96.65 o
-4 -4 1 2954.74 2973.90 80.33 o
-3 -4 1 216.73 189.47 19.77 o
-2 -4 1 4818.42 4826.13 104.40 o
-1 -4 1 6293.53 6547.54 130.24 o
0 -4 1 0.12 11.82 8.44 o
1 -4 1 2133.22 1901.23 49.62 o
2 -4 1 9944.25 10054.00 196.63 o
3 -4 1 10.40 27.80 11.38 o
4 -4 1 6426.76 6399.59 161.25 o
5 -4 1 3536.09 3561.96 170.84 o
6 -4 1 551.46 582.42 90.10 o
7 -4 1 1311.25 1267.93 111.11 o
-7 -3 1 1795.62 1710.56 111.39 o
-6 -3 1 1442.12 1403.87 82.68 o
-5 -3 1 112.74 79.34 17.87 o
-4 -3 1 2756.53 2789.61 77.59 o
-3 -3 1 5364.53 5708.31 123.12 o
-2 -3 1 379.76 371.05 24.63 o
-1 -3 1 7833.37 7519.54 130.54 o
0 -3 1 14581.16 14729.99 292.39 o
1 -3 1 103.80 105.31 10.28 o
2 -3 1 14095.25 14622.43 329.01 o
3 -3 1 3841.12 3664.38 92.38 o
4 -3 1 80.60 101.18 21.62 o
5 -3 1 2193.82 2221.18 151.23 o
6 -3 1 2548.31 2666.92 131.70 o
7 -3 1 365.55 419.36 70.09 o
-7 -2 1 39.47 25.47 29.34 o
-6 -2 1 2715.27 2750.61 98.86 o
-5 -2 1 2676.86 2656.87 79.90 o
-4 -2 1 19.27 45.33 12.93 o
-3 -2 1 6937.14 7036.89 128.24 o
-2 -2 1 5098.64 4745.66 97.42 o
-1 -2 1 171.65 164.88 12.09 o
0 -2 1 11227.92 11020.97 182.12 o
1 -2 1 3156.77 3057.73 124.87 o
2 -2 1 679.28 691.69 27.35 o
3 -2 1 5875.50 5989.08 104.69 o
4 -2 1 5541.20 5623.16 153.59 o
5 -2 1 1002.30 971.15 56.08 o
6 -2 1 1808.32 1848.16 105.91 o
7 -2 1 3957.59 4221.25 178.42 o
-8 -1 1 995.53 1035.88 120.64 o
-7 -1 1 2289.48 2608.85 159.28 o
-6 -1 1 376.04 379.05 80.27 o
-5 -1 1 4837.47 5216.39 277.90 o
-4 -1 1 4211.86 3981.79 121.18 o
-3 -1 1 903.88 939.96 32.97 o
-2 -1 1 145.28 133.87 10.43 o
-1 -1 1 6221.24 6097.03 140.54 o
0 -1 1 4760.79 4651.43 132.06 o
1 -1 1 5157.25 5167.06 85.63 o
2 -1 1 10085.84 9796.44 157.04 o
3 -1 1 505.76 522.72 25.16 o
4 -1 1 2209.02 2101.64 60.51 o
5 -1 1 4011.16 4023.57 112.35 o
6 -1 1 47.28 79.18 28.93 o
7 -1 1 559.59 562.88 63.62 o
-8 0 1 43.57 30.84 41.62 o
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-5 0 1 475.48 512.95 52.82 o
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-2 0 1 6254.64 6448.83 112.66 o
-1 0 1 6771.40 6803.18 90.19 o
1 0 1 3165.82 3091.70 58.77 o
2 0 1 10126.81 9664.39 165.64 o
3 0 1 8474.64 8462.10 171.31 o
4 0 1 15.70 6.52 10.86 o
5 0 1 1122.72 1100.97 45.07 o
6 0 1 1751.77 1921.02 80.76 o
7 0 1 228.37 231.13 33.55 o
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-7 1 1 104.83 75.14 31.06 o
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-3 1 1 1553.24 1514.66 51.99 o
-2 1 1 22158.88 21289.12 312.96 o
-1 1 1 3581.82 3558.24 53.91 o
0 1 1 16572.95 15665.98 308.18 o
1 1 1 9049.13 8807.82 152.43 o
2 1 1 278.22 297.54 15.44 o
3 1 1 7437.91 7468.03 149.15 o
4 1 1 4193.53 4170.15 110.35 o
5 1 1 995.48 992.58 60.54 o
6 1 1 1864.29 1951.65 82.63 o
7 1 1 4720.03 4784.94 162.90 o
-8 2 1 1476.66 1495.46 105.34 o
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-5 2 1 632.83 582.29 45.50 o
-4 2 1 9237.26 9103.55 221.64 o
-3 2 1 6582.40 6767.48 122.80 o
-2 2 1 3635.71 3424.64 69.90 o
-1 2 1 7912.78 7807.41 298.10 o
0 2 1 295.76 312.54 17.80 o
1 2 1 2334.60 2313.24 59.56 o
2 2 1 3372.91 3240.93 78.79 o
3 2 1 2121.33 2092.86 55.18 o
4 2 1 1729.91 1667.17 52.45 o
5 2 1 5537.43 5597.34 162.26 o
6 2 1 300.83 242.08 41.68 o
7 2 1 948.94 925.87 66.77 o
-8 3 1 172.82 200.29 52.91 o
-7 3 1 1798.65 1801.94 98.74 o
-6 3 1 4470.35 4436.75 149.91 o
-5 3 1 30.76 4.77 16.28 o
-4 3 1 5003.03 5126.67 154.59 o
-3 3 1 6725.04 6687.28 137.29 o
-2 3 1 107.46 102.82 14.49 o
-1 3 1 6683.13 6730.73 192.03 o
0 3 1 12307.32 12515.71 245.05 o
1 3 1 2698.81 2631.28 71.04 o
2 3 1 1119.68 1132.60 41.89 o
3 3 1 13146.81 13641.17 270.89 o
4 3 1 1799.18 1756.21 59.21 o
5 3 1 940.33 992.29 55.31 o
6 3 1 1983.16 1967.90 83.67 o
-7 4 1 62.33 60.26 47.26 o
-6 4 1 2639.16 2530.74 133.71 o
-5 4 1 3321.31 3333.24 134.75 o
-4 4 1 118.05 62.29 34.76 o
-3 4 1 2550.78 2652.49 76.29 o
-2 4 1 5274.41 5321.44 113.36 o
-1 4 1 1507.84 1465.78 47.72 o
0 4 1 4354.80 4480.02 120.82 o
1 4 1 5617.88 5432.40 131.43 o
2 4 1 80.59 80.38 17.27 o
3 4 1 662.20 685.08 38.96 o
4 4 1 1434.79 1573.85 61.08 o
5 4 1 643.39 601.43 71.21 o
6 4 1 161.20 163.06 38.28 o
-7 5 1 1565.23 1797.01 127.92 o
-6 5 1 297.01 227.58 62.01 o
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-4 5 1 5088.50 5253.29 168.06 o
-3 5 1 4507.60 4467.15 96.01 o
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-1 5 1 3744.11 3719.53 89.96 o
0 5 1 1810.16 1862.67 77.58 o
1 5 1 863.13 893.24 48.32 o
2 5 1 1417.15 1458.57 55.95 o
3 5 1 522.56 594.90 70.97 o
4 5 1 177.21 190.76 54.93 o
5 5 1 2101.66 2164.90 94.98 o
-7 6 1 230.18 127.92 63.90 o
-6 6 1 2531.86 2815.10 133.97 o
-5 6 1 1354.95 1439.84 115.05 o
-4 6 1 879.37 859.51 53.28 o
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-2 6 1 1332.90 1296.32 51.77 o
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1 6 1 1331.00 1325.22 81.18 o
2 6 1 871.30 932.23 82.07 o
3 6 1 5776.53 5402.13 220.13 o
4 6 1 1051.40 980.14 81.16 o
5 6 1 310.39 202.69 83.64 o
-6 7 1 215.40 163.63 78.97 o
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-3 7 1 973.30 910.97 72.59 o
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-1 7 1 624.40 562.96 42.28 o
0 7 1 29.70 47.99 49.63 o
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3 7 1 350.39 287.90 41.94 o
4 7 1 2308.43 2217.47 140.90 o
-5 8 1 571.65 582.11 84.53 o
-4 8 1 1415.67 1552.33 118.69 o
-3 8 1 803.38 775.72 56.00 o
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-1 8 1 1940.91 1914.06 88.07 o
0 8 1 1560.02 1340.43 116.39 o
1 8 1 302.13 322.16 58.42 o
2 8 1 1136.93 1025.93 85.17 o
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-2 -9 2 899.23 602.56 171.00 o
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0 -9 2 50.34 100.90 38.67 o
1 -9 2 898.39 1064.01 68.86 o
2 -9 2 1872.30 1968.73 107.79 o
3 -9 2 109.47 79.73 44.23 o
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0 -8 2 1262.95 1390.11 107.79 o
1 -8 2 638.13 659.61 43.95 o
2 -8 2 75.79 85.53 25.99 o
3 -8 2 2016.49 2274.33 103.28 o
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4 -7 2 4119.43 3937.12 249.50 o
5 -7 2 335.68 204.36 41.13 o
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3 -6 2 169.56 151.49 24.88 o
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0 -5 2 6558.05 6754.46 139.03 o
1 -5 2 563.63 553.30 29.79 o
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3 -5 2 740.71 765.30 42.43 o
4 -5 2 1615.68 1743.11 91.81 o
5 -5 2 11.46 6.52 19.30 o
6 -5 2 2329.30 2422.48 107.04 o
7 -5 2 949.30 1116.06 195.09 o
-7 -4 2 451.38 538.12 79.60 o
-6 -4 2 822.81 820.73 48.83 o
-5 -4 2 5506.43 5599.99 124.06 o
-4 -4 2 2229.29 2176.03 62.05 o
-3 -4 2 3497.83 3518.27 79.88 o
-2 -4 2 6557.01 6668.24 140.33 o
-1 -4 2 3897.76 4097.67 97.21 o
0 -4 2 717.16 672.57 28.98 o
1 -4 2 6084.17 6344.21 117.58 o
2 -4 2 5407.08 5643.49 127.46 o
3 -4 2 1034.82 1106.51 45.81 o
4 -4 2 6658.95 6436.27 160.51 o
5 -4 2 2239.94 2203.27 93.64 o
6 -4 2 633.72 692.64 78.59 o
7 -4 2 2320.90 2319.48 190.37 o
-7 -3 2 2832.64 2730.21 92.13 o
-6 -3 2 1065.51 1090.76 52.32 o
-5 -3 2 946.94 1003.98 45.58 o
-4 -3 2 2922.09 2940.86 70.45 o
-3 -3 2 352.99 346.30 21.51 o
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-1 -3 2 2617.41 2497.18 54.70 o
0 -3 2 1704.96 1592.82 40.58 o
1 -3 2 97.14 93.43 9.57 o
2 -3 2 14649.28 14691.55 238.61 o
3 -3 2 4360.70 4368.47 108.49 o
4 -3 2 1758.44 1770.46 68.50 o
5 -3 2 5043.06 4982.49 152.52 o
6 -3 2 784.83 838.81 61.99 o
7 -3 2 50.73 -5.78 48.24 o
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