#------------------------------------------------------------------------------
#$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 288434 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022970.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_2022970
_cell_angle_alpha                90.000
_cell_angle_beta                 90.495
_cell_angle_gamma                90.000
_cell_length_a                   7.6451
_cell_length_b                   14.6437
_cell_length_c                   13.7211
_exptl_crystal_F_000             944.00
_reflns_d_resolution_high        0.6923
_cod_data_source_file            yz20447asup7.hkl
_cod_data_source_block           7a
_shelx_title                     ' Jens in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            434.67
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 78752.59 80163.05 840.02 o
2 0 0 28.34 115.92 18.30 o
3 0 0 40826.57 41552.06 409.81 o
4 0 0 56372.77 54282.69 529.66 o
5 0 0 51321.89 49943.22 466.60 o
6 0 0 1483.83 1556.01 50.10 o
7 0 0 5683.32 5770.94 152.47 o
8 0 0 13546.87 14095.24 324.38 o
9 0 0 1629.75 1658.10 113.29 o
10 0 0 107.22 154.57 48.90 o
1 1 0 12778.42 13396.45 70.31 o
2 1 0 36155.40 36545.43 183.88 o
3 1 0 14399.23 14438.97 111.42 o
4 1 0 2817.28 2744.85 41.95 o
5 1 0 23809.55 23351.50 192.55 o
6 1 0 12120.53 12008.79 149.52 o
7 1 0 2145.77 2026.23 67.78 o
8 1 0 836.47 892.71 53.41 o
9 1 0 5580.93 5876.61 150.90 o
10 1 0 5011.05 5211.86 147.13 o
0 2 0 20505.74 20907.87 147.96 o
1 2 0 1356.89 1462.85 13.29 o
2 2 0 3774.02 3943.11 29.12 o
3 2 0 3129.31 3182.88 36.21 o
4 2 0 490.45 560.67 17.09 o
5 2 0 5925.15 5864.21 72.17 o
6 2 0 8991.88 9159.15 125.87 o
7 2 0 2714.32 2712.88 80.11 o
8 2 0 24.51 65.55 26.99 o
9 2 0 56.51 40.56 28.26 o
10 2 0 136.37 112.55 31.13 o
1 3 0 6949.48 7162.15 38.99 o
2 3 0 8657.16 8687.45 57.66 o
3 3 0 11667.94 11737.15 87.28 o
4 3 0 682.24 681.16 18.72 o
5 3 0 20379.65 20241.20 177.70 o
6 3 0 7560.53 7692.52 100.91 o
7 3 0 1530.86 1617.33 60.86 o
8 3 0 33.00 33.09 25.34 o
9 3 0 4109.56 4267.99 121.95 o
10 3 0 8791.46 9269.76 197.72 o
0 4 0 15292.26 15362.29 101.26 o
1 4 0 3836.45 3726.14 27.93 o
2 4 0 1462.67 1497.63 19.71 o
3 4 0 19900.12 19982.10 126.45 o
4 4 0 26505.07 26127.53 182.35 o
5 4 0 7315.99 7000.97 79.43 o
6 4 0 1453.13 1482.76 46.74 o
7 4 0 14163.76 14189.95 198.35 o
8 4 0 20820.26 21056.78 272.60 o
9 4 0 3255.32 3332.74 108.10 o
10 4 0 105.66 79.36 30.64 o
1 5 0 37334.70 38144.48 182.33 o
2 5 0 32254.97 31859.04 161.01 o
3 5 0 19563.33 19395.30 129.45 o
4 5 0 7325.42 7214.16 75.76 o
5 5 0 466.68 503.76 15.77 o
6 5 0 12380.96 12189.17 137.31 o
7 5 0 8126.21 8089.00 137.12 o
8 5 0 693.40 697.75 45.09 o
9 5 0 181.97 128.46 29.65 o
10 5 0 392.38 344.84 54.35 o
0 6 0 8400.52 8849.30 94.33 o
1 6 0 127.36 111.73 7.66 o
2 6 0 3754.12 3658.77 37.31 o
3 6 0 29.07 38.75 8.84 o
4 6 0 1053.22 1113.26 27.69 o
5 6 0 1675.03 1691.69 33.06 o
6 6 0 9.82 18.32 11.85 o
7 6 0 1278.65 1410.22 54.72 o
8 6 0 1587.73 1700.79 67.58 o
9 6 0 12.33 82.43 38.44 o
10 6 0 2.08 -22.69 46.54 o
1 7 0 38455.20 38879.76 229.39 o
2 7 0 63051.10 62468.21 331.58 o
3 7 0 37460.50 36990.77 221.11 o
4 7 0 1479.38 1422.28 33.24 o
5 7 0 8125.13 8291.29 94.79 o
6 7 0 13557.97 13783.88 148.47 o
7 7 0 6947.71 7085.55 129.91 o
8 7 0 918.02 932.17 51.25 o
9 7 0 487.48 470.60 45.64 o
10 7 0 1302.16 1414.30 253.82 o
0 8 0 37442.60 38898.67 627.26 o
1 8 0 19163.34 19121.45 137.94 o
2 8 0 4.94 37.72 11.26 o
3 8 0 19945.80 19821.43 146.12 o
4 8 0 32752.19 32383.81 217.92 o
5 8 0 6110.28 6069.69 85.88 o
6 8 0 1097.68 1143.67 38.93 o
7 8 0 9541.26 9744.51 155.56 o
8 8 0 9266.42 9478.22 171.97 o
9 8 0 3648.94 3769.81 119.10 o
1 9 0 4849.56 4864.34 60.13 o
2 9 0 4769.94 4854.00 58.91 o
3 9 0 564.35 609.93 22.60 o
4 9 0 5050.97 5081.59 73.65 o
5 9 0 4762.13 4789.94 74.23 o
6 9 0 5876.51 5786.35 92.18 o
7 9 0 609.33 688.82 41.24 o
8 9 0 3979.46 4019.23 111.72 o
9 9 0 6666.65 6800.52 156.65 o
0 10 0 20.25 25.79 19.37 o
1 10 0 298.19 295.84 13.01 o
2 10 0 649.92 655.61 21.55 o
3 10 0 457.14 486.05 23.17 o
4 10 0 14.65 23.21 14.43 o
5 10 0 432.06 445.84 24.18 o
6 10 0 300.73 300.16 25.25 o
7 10 0 600.69 669.82 42.45 o
8 10 0 1150.87 1255.01 60.78 o
9 10 0 252.27 300.44 44.94 o
1 11 0 12963.29 13221.57 171.61 o
2 11 0 10750.86 10547.49 118.00 o
3 11 0 2222.77 2280.24 47.42 o
4 11 0 35.86 30.42 18.64 o
5 11 0 5774.98 5831.76 91.62 o
6 11 0 11736.25 11790.30 147.78 o
7 11 0 3762.20 3810.77 99.20 o
8 11 0 588.89 575.43 45.63 o
9 11 0 4351.59 4214.16 309.06 o
0 12 0 22206.82 23414.30 715.89 o
1 12 0 28040.84 27714.57 264.32 o
2 12 0 1009.11 980.51 37.45 o
3 12 0 11003.32 10738.93 152.71 o
4 12 0 31003.85 30187.35 346.62 o
5 12 0 7302.84 7168.46 123.20 o
6 12 0 167.80 156.42 27.09 o
7 12 0 2218.90 2112.49 93.00 o
8 12 0 2396.57 2488.88 124.77 o
1 13 0 3450.12 3509.86 87.81 o
2 13 0 6211.26 6245.26 116.36 o
3 13 0 1588.24 1501.08 52.63 o
4 13 0 271.28 235.49 30.65 o
5 13 0 1625.03 1523.54 57.86 o
6 13 0 2664.48 2633.19 93.29 o
7 13 0 248.83 217.69 38.79 o
8 13 0 172.90 97.76 59.66 o
0 14 0 3584.99 3507.35 159.42 o
1 14 0 5859.62 5691.41 129.92 o
2 14 0 1862.75 1925.24 66.43 o
3 14 0 114.89 86.23 27.68 o
4 14 0 6206.53 5903.85 127.10 o
5 14 0 3538.85 3662.06 100.43 o
6 14 0 1202.92 1145.24 63.91 o
7 14 0 435.89 389.76 58.72 o
8 14 0 17.14 6.53 81.13 o
1 15 0 3768.57 3724.57 132.90 o
2 15 0 5544.35 5431.61 119.61 o
3 15 0 1283.72 1204.90 57.77 o
4 15 0 102.42 35.01 26.10 o
5 15 0 1301.41 1217.43 62.28 o
6 15 0 6500.87 6357.64 175.99 o
7 15 0 3693.18 3094.27 342.65 o
0 16 0 4708.19 4837.34 178.82 o
1 16 0 1874.76 1990.42 76.38 o
2 16 0 696.76 725.86 48.14 o
3 16 0 3952.03 4015.73 108.32 o
4 16 0 4546.44 4529.99 120.72 o
5 16 0 841.79 807.96 54.88 o
6 16 0 397.08 293.22 59.60 o
1 17 0 69.62 94.57 36.48 o
2 17 0 2368.98 2365.40 85.40 o
3 17 0 3054.99 3119.57 102.16 o
4 17 0 172.05 161.39 32.58 o
5 17 0 490.24 453.74 52.70 o
6 17 0 287.91 302.06 122.26 o
0 18 0 146.85 73.30 45.46 o
1 18 0 278.70 243.10 37.13 o
2 18 0 30.46 74.61 32.08 o
3 18 0 1234.27 1198.90 69.80 o
4 18 0 1394.03 1365.64 74.08 o
5 18 0 60.82 43.33 46.27 o
1 19 0 5756.71 5745.85 153.99 o
2 19 0 12409.64 12293.02 239.24 o
3 19 0 6145.95 6215.88 210.91 o
4 19 0 192.15 254.17 84.73 o
0 20 0 6050.82 6648.21 389.46 o
1 20 0 2555.83 2655.75 323.66 o
-10 1 1 358.28 325.00 37.74 o
-9 1 1 2849.92 2961.66 101.03 o
-8 1 1 2822.28 2778.32 94.78 o
-7 1 1 1459.44 1454.73 46.61 o
-6 1 1 13756.35 13646.47 141.46 o
-5 1 1 16949.45 16717.27 166.20 o
-4 1 1 7859.92 8090.96 100.20 o
-3 1 1 4465.12 4925.58 58.05 o
-2 1 1 66914.23 69162.20 328.58 o
-1 1 1 130563.54 136956.17 575.70 o
1 1 1 1601.38 1588.11 14.49 o
2 1 1 11009.03 11284.79 69.00 o
3 1 1 49771.50 50051.25 325.19 o
4 1 1 54039.46 53587.55 355.70 o
5 1 1 18279.28 17940.62 140.50 o
6 1 1 839.54 932.00 38.76 o
7 1 1 8510.72 8585.39 142.73 o
8 1 1 5313.92 5476.67 135.48 o
9 1 1 682.39 724.99 54.96 o
10 1 1 16.33 -11.36 32.64 o
-10 2 1 8506.06 8508.56 183.06 o
-9 2 1 447.70 432.76 41.36 o
-8 2 1 755.61 721.66 46.90 o
-7 2 1 19586.94 19903.38 248.58 o
-6 2 1 30172.59 30450.29 253.85 o
-5 2 1 8091.49 8068.18 101.72 o
-4 2 1 9770.33 9753.18 91.71 o
-3 2 1 30994.24 30624.38 193.95 o
-2 2 1 34954.44 35231.41 160.86 o
-1 2 1 1011.86 1112.94 11.72 o
0 2 1 598.81 692.46 12.56 o
1 2 1 60334.03 61279.02 250.13 o
2 2 1 36594.93 36670.43 183.58 o
3 2 1 481.33 516.24 17.47 o
4 2 1 24458.03 24328.14 193.10 o
5 2 1 27656.95 27327.95 212.22 o
6 2 1 9590.49 9391.21 118.48 o
7 2 1 1.03 28.03 20.35 o
8 2 1 5223.34 5455.03 135.48 o
9 2 1 16415.02 17044.30 268.03 o
10 2 1 5605.01 5847.03 159.86 o
-10 3 1 745.83 836.87 58.14 o
-9 3 1 5787.10 5805.60 145.92 o
-8 3 1 10215.20 10310.50 167.17 o
-7 3 1 5559.78 5685.57 120.09 o
-6 3 1 655.80 668.51 30.79 o
-5 3 1 12647.08 12471.18 116.17 o
-4 3 1 16619.72 16824.47 135.53 o
-3 3 1 3220.78 3247.83 36.86 o
-2 3 1 219.13 247.34 7.73 o
-1 3 1 4935.54 4962.35 32.10 o
0 3 1 10714.23 10677.02 75.82 o
1 3 1 458.66 516.19 9.73 o
2 3 1 5085.61 5187.23 47.83 o
3 3 1 7944.77 7854.14 70.37 o
4 3 1 241.57 229.30 15.49 o
5 3 1 1944.91 2010.42 46.40 o
6 3 1 10869.02 10719.57 132.62 o
7 3 1 7410.58 7311.31 135.05 o
8 3 1 3824.98 3866.08 111.42 o
9 3 1 103.22 141.20 40.26 o
10 3 1 2868.31 2946.89 109.90 o
-10 4 1 631.31 679.26 61.66 o
-9 4 1 44.71 42.83 31.42 o
-8 4 1 1163.31 1229.68 56.53 o
-7 4 1 50.27 56.87 21.01 o
-6 4 1 6465.87 6674.21 93.38 o
-5 4 1 7496.76 7256.16 79.91 o
-4 4 1 726.60 722.81 19.26 o
-3 4 1 240.44 290.97 11.12 o
-2 4 1 908.50 1171.02 32.28 o
-1 4 1 533.06 573.61 10.32 o
0 4 1 3907.01 4123.28 31.24 o
1 4 1 207.61 258.05 9.36 o
2 4 1 38.18 73.57 6.33 o
3 4 1 5128.76 5204.10 59.04 o
4 4 1 4618.98 4635.76 57.86 o
5 4 1 14.77 59.62 11.37 o
6 4 1 1415.30 1391.36 42.91 o
7 4 1 875.74 869.55 46.54 o
8 4 1 505.05 485.99 41.85 o
9 4 1 1710.11 1786.51 82.81 o
10 4 1 436.42 486.53 48.84 o
-10 5 1 548.39 585.89 63.65 o
-9 5 1 6921.94 7406.58 160.55 o
-8 5 1 11273.61 11508.44 174.94 o
-7 5 1 2502.87 2670.24 78.81 o
-6 5 1 4874.14 4870.47 75.45 o
-5 5 1 11486.14 11579.48 101.48 o
-4 5 1 19723.62 19381.72 140.20 o
-3 5 1 11643.25 11431.19 86.26 o
-2 5 1 646.39 588.31 13.75 o
-1 5 1 46898.17 47683.46 215.16 o
0 5 1 28103.11 28748.08 143.61 o
1 5 1 2421.66 2457.76 26.20 o
2 5 1 8833.93 8768.65 65.49 o
3 5 1 21313.66 21626.23 139.76 o
4 5 1 12792.14 12559.21 111.21 o
5 5 1 43.24 62.54 11.75 o
6 5 1 15474.75 15211.33 171.12 o
7 5 1 14991.82 15482.13 202.80 o
8 5 1 4769.35 5057.76 123.23 o
9 5 1 201.74 195.20 35.81 o
10 5 1 2066.76 2174.18 131.04 o
-10 6 1 1803.81 1667.22 164.17 o
-9 6 1 301.21 338.94 38.40 o
-8 6 1 2472.58 2566.92 79.96 o
-7 6 1 13099.33 13164.15 186.90 o
-6 6 1 9602.88 9750.10 124.30 o
-5 6 1 49.57 63.05 12.04 o
-4 6 1 21310.25 20997.26 154.86 o
-3 6 1 80996.72 81453.27 422.68 o
-2 6 1 81181.80 81537.09 389.90 o
-1 6 1 1522.51 1566.71 20.63 o
0 6 1 45035.33 46225.54 330.95 o
1 6 1 120531.30 121900.79 620.05 o
2 6 1 79054.32 78703.46 375.63 o
3 6 1 9876.79 9647.80 80.55 o
4 6 1 10732.23 10409.92 97.92 o
5 6 1 37416.10 37114.23 262.96 o
6 6 1 23610.04 23571.05 217.46 o
7 6 1 2560.30 2494.23 81.27 o
8 6 1 1087.45 1086.58 55.92 o
9 6 1 5075.04 5269.75 137.62 o
10 6 1 2238.21 2294.87 152.67 o
-10 7 1 380.77 501.50 149.76 o
-9 7 1 1476.24 1472.23 73.91 o
-8 7 1 2939.31 2891.05 83.80 o
-7 7 1 2875.41 3001.15 82.57 o
-6 7 1 226.98 248.45 20.93 o
-5 7 1 11504.38 11116.79 114.49 o
-4 7 1 15651.70 15699.61 128.27 o
-3 7 1 1582.87 1646.78 30.23 o
-2 7 1 6131.43 6257.92 56.22 o
-1 7 1 8539.46 8349.52 59.92 o
0 7 1 22150.57 22349.39 211.81 o
1 7 1 2079.72 1924.55 23.58 o
2 7 1 9153.93 9287.48 74.42 o
3 7 1 25116.97 24796.98 159.49 o
4 7 1 8568.75 8393.31 85.31 o
5 7 1 331.16 311.60 18.23 o
6 7 1 3804.01 3930.77 68.86 o
7 7 1 5358.14 5399.36 110.93 o
8 7 1 1482.60 1557.68 63.70 o
9 7 1 7.13 57.44 30.59 o
10 7 1 2980.90 2867.41 456.28 o
-9 8 1 2083.97 2065.75 83.39 o
-8 8 1 646.99 672.25 44.53 o
-7 8 1 160.74 205.71 28.19 o
-6 8 1 407.50 446.76 26.26 o
-5 8 1 5878.35 5853.32 83.48 o
-4 8 1 11609.83 11386.41 113.06 o
-3 8 1 6374.24 6173.30 63.64 o
-2 8 1 499.70 550.05 16.46 o
-1 8 1 1320.70 1419.37 26.23 o
0 8 1 1213.33 1225.00 25.98 o
1 8 1 4795.10 4611.78 45.58 o
2 8 1 9963.85 9856.29 82.95 o
3 8 1 5808.13 5767.64 61.07 o
4 8 1 40.93 50.81 11.07 o
5 8 1 200.20 234.21 16.90 o
6 8 1 1563.94 1576.48 44.53 o
7 8 1 4444.10 4623.70 104.39 o
8 8 1 3381.25 3412.25 100.68 o
9 8 1 4.01 69.44 40.56 o
-9 9 1 6288.21 6587.71 153.73 o
-8 9 1 5245.88 5495.70 121.21 o
-7 9 1 1497.26 1528.57 57.49 o
-6 9 1 1312.67 1368.00 44.97 o
-5 9 1 11064.54 11233.50 127.22 o
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-3 9 1 633.00 651.97 23.06 o
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0 9 1 6025.97 6005.99 86.67 o
1 9 1 557.29 584.35 20.70 o
2 9 1 4240.71 4229.83 50.02 o
3 9 1 8073.53 7980.05 76.31 o
4 9 1 6106.33 6092.82 77.01 o
5 9 1 84.70 92.41 17.17 o
6 9 1 2554.57 2548.82 59.44 o
7 9 1 7804.75 8075.34 146.52 o
8 9 1 3565.18 3827.38 108.57 o
9 9 1 208.57 188.69 45.66 o
-9 10 1 2691.35 2493.75 115.80 o
-8 10 1 3190.35 3303.91 94.81 o
-7 10 1 14624.30 15049.40 196.63 o
-6 10 1 12024.99 12017.46 149.51 o
-5 10 1 2053.32 2104.71 55.24 o
-4 10 1 67.77 111.83 18.24 o
-3 10 1 11141.13 10786.58 110.51 o
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-1 10 1 1974.74 2011.76 44.65 o
0 10 1 9177.01 9244.19 91.81 o
1 10 1 8641.64 8694.85 88.39 o
2 10 1 2367.26 2312.30 38.94 o
3 10 1 306.45 302.87 17.47 o
4 10 1 2602.51 2673.72 50.95 o
5 10 1 14956.47 14856.43 153.44 o
6 10 1 6681.45 6714.26 108.22 o
7 10 1 145.34 131.40 30.24 o
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-9 11 1 381.37 282.96 86.06 o
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0 11 1 7153.01 7330.17 125.97 o
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0 12 1 724.30 779.60 33.63 o
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3 12 1 15.42 17.31 15.69 o
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6 12 1 1137.66 1180.40 55.30 o
7 12 1 4.92 -6.73 29.05 o
8 12 1 664.62 717.32 62.34 o
-8 13 1 980.85 959.75 132.01 o
-7 13 1 269.18 296.01 45.01 o
-6 13 1 3967.49 3990.68 106.12 o
-5 13 1 15316.79 15018.70 194.06 o
-4 13 1 13944.29 13373.34 222.51 o
-3 13 1 272.78 237.99 23.42 o
-2 13 1 12485.43 12209.40 216.24 o
-1 13 1 29814.55 30096.73 384.29 o
0 13 1 24492.34 25816.07 551.18 o
1 13 1 6749.72 6801.44 117.18 o
2 13 1 9988.59 9698.48 151.44 o
3 13 1 31018.81 30294.90 381.59 o
4 13 1 17444.04 16972.15 223.51 o
5 13 1 708.51 692.34 42.83 o
6 13 1 673.74 669.07 47.52 o
7 13 1 2956.62 2855.02 117.60 o
8 13 1 4650.64 4775.33 256.24 o
-8 14 1 907.68 827.33 203.55 o
-7 14 1 3809.54 3889.73 146.00 o
-6 14 1 6154.23 5873.87 147.22 o
-5 14 1 1189.72 1097.70 52.43 o
-4 14 1 900.70 848.32 43.78 o
-3 14 1 13562.86 13524.22 220.25 o
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0 14 1 5405.50 5847.07 146.61 o
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3 14 1 195.80 173.92 24.54 o
4 14 1 3097.42 2989.89 90.26 o
5 14 1 11921.78 11527.62 187.06 o
6 14 1 5872.72 5730.12 145.62 o
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