#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108822.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_2108822
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9717
_cell_length_b                   13.2990
_cell_length_c                   31.8100
_exptl_crystal_F_000             1024.00
_reflns_d_resolution_high        0.8516
_cod_data_source_file            eb5068270minUV_1GPasup19.hkl
_cod_data_source_block           270minUV_1GPa
_shelx_title                     ' 270minUV.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            92.09
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0 145.33 171.48 20.23 o
4 0 0 681.59 805.72 65.37 o
6 0 0 12.95 37.59 55.48 o
2 1 0 1242.92 1195.27 51.41 o
3 1 0 1187.49 1201.65 41.50 o
4 1 0 7.00 2.39 7.61 o
5 1 0 205.36 284.72 41.63 o
6 1 0 9.47 10.66 65.02 o
2 2 0 482.20 486.80 28.12 o
3 2 0 4707.75 4870.40 86.05 o
4 2 0 245.49 268.90 36.62 o
5 2 0 1.25 -3.38 9.02 o
6 2 0 30.45 26.70 11.40 o
1 3 0 2166.82 1926.67 96.86 o
2 3 0 73.24 89.30 12.57 o
4 3 0 23.04 10.30 9.00 o
5 3 0 9.04 -10.44 15.81 o
6 3 0 5.09 -9.62 15.22 o
0 4 0 51.33 94.10 28.88 o
1 4 0 756.75 751.35 43.18 o
2 4 0 17.80 14.00 4.63 o
3 4 0 1138.96 1149.56 57.41 o
4 4 0 7.03 1.82 10.41 o
5 4 0 2.78 18.65 12.94 o
6 4 0 5.99 -1.12 19.72 o
1 5 0 300.41 286.11 29.84 o
2 5 0 653.81 657.52 43.61 o
3 5 0 29.82 62.46 12.52 o
4 5 0 242.11 230.30 29.00 o
5 5 0 13.39 51.84 24.41 o
6 5 0 0.02 29.97 17.32 o
3 6 0 316.60 344.34 36.97 o
4 6 0 42.63 66.99 20.43 o
5 6 0 0.90 32.25 22.98 o
6 6 0 0.07 24.87 15.06 o
2 7 0 105.39 121.64 26.84 o
3 7 0 1.22 -2.54 13.44 o
4 7 0 107.39 156.73 38.86 o
5 7 0 3.86 -4.75 30.26 o
1 8 0 434.05 395.38 61.35 o
2 8 0 2.66 6.23 19.13 o
4 8 0 84.75 44.49 50.69 o
5 8 0 0.94 4.82 18.85 o
2 9 0 382.10 402.16 106.00 o
3 9 0 250.77 270.44 106.64 o
5 9 0 0.72 -84.02 84.02 o
2 0 1 8.75 5.39 3.52 o
3 0 1 176.72 172.79 17.93 o
4 0 1 1808.84 2153.42 75.90 o
5 0 1 2.34 4.06 9.12 o
6 0 1 0.11 4.64 22.21 o
-6 1 1 14.17 36.86 36.97 o
-5 1 1 103.24 82.01 18.88 o
-4 1 1 22.69 19.86 6.82 o
-3 1 1 73.59 78.31 10.11 o
-2 1 1 1007.03 937.53 41.38 o
2 1 1 1007.57 934.66 45.34 o
3 1 1 73.78 75.40 10.15 o
4 1 1 22.65 22.17 7.96 o
5 1 1 103.28 80.51 21.60 o
6 1 1 14.17 38.40 28.66 o
-6 2 1 24.47 28.40 17.17 o
-5 2 1 2.37 5.20 11.12 o
-4 2 1 55.30 57.46 16.29 o
-3 2 1 163.16 164.99 15.34 o
-2 2 1 305.11 311.75 22.73 o
2 2 1 305.15 297.27 21.97 o
3 2 1 163.26 163.51 15.04 o
4 2 1 55.39 66.99 18.10 o
5 2 1 2.34 2.83 22.17 o
6 2 1 24.43 34.75 21.34 o
-6 3 1 27.88 29.31 19.29 o
-5 3 1 13.96 11.30 13.36 o
-4 3 1 121.14 124.57 22.69 o
-2 3 1 4810.15 4692.90 96.58 o
-1 3 1 3447.17 3193.27 103.81 o
1 3 1 3448.11 3275.71 104.33 o
2 3 1 4809.15 4715.84 93.89 o
4 3 1 121.35 138.99 26.17 o
5 3 1 13.98 19.53 10.24 o
6 3 1 27.88 39.00 16.42 o
-6 4 1 6.05 10.06 16.84 o
-5 4 1 45.62 64.49 22.01 o
-4 4 1 53.90 25.43 12.65 o
-3 4 1 144.70 147.32 20.67 o
-2 4 1 89.97 82.17 13.84 o
-1 4 1 918.87 924.43 67.48 o
1 4 1 918.47 922.07 47.52 o
2 4 1 89.77 84.80 13.00 o
3 4 1 144.44 136.78 20.04 o
4 4 1 53.98 28.83 14.43 o
5 4 1 45.64 84.63 24.75 o
6 4 1 6.02 13.35 10.45 o
-6 5 1 1.80 33.45 28.30 o
-5 5 1 42.30 41.46 28.36 o
-4 5 1 78.66 75.21 16.53 o
-3 5 1 735.08 805.17 51.71 o
-2 5 1 1360.69 1481.88 66.59 o
-1 5 1 583.51 659.66 54.77 o
0 5 1 2491.30 2469.53 123.48 o
1 5 1 583.63 620.52 48.27 o
2 5 1 1361.06 1416.24 59.08 o
3 5 1 734.01 864.04 51.68 o
4 5 1 78.64 48.23 13.94 o
5 5 1 42.30 2.52 17.95 o
6 5 1 1.80 -13.25 23.42 o
-6 6 1 9.62 -6.12 28.99 o
-5 6 1 15.05 5.33 9.03 o
-4 6 1 34.02 14.97 18.03 o
-3 6 1 114.74 107.49 22.70 o
0 6 1 1175.92 1085.24 79.44 o
3 6 1 114.66 137.10 21.46 o
4 6 1 33.99 27.31 11.79 o
5 6 1 15.02 6.50 19.44 o
6 6 1 9.60 -6.84 29.03 o
-6 7 1 15.78 153.23 134.89 o
-5 7 1 20.00 0.22 42.70 o
-4 7 1 96.94 96.05 36.65 o
-3 7 1 30.65 34.72 22.54 o
-2 7 1 402.14 330.90 49.31 o
0 7 1 1014.57 902.98 124.34 o
2 7 1 401.97 381.45 47.79 o
3 7 1 30.75 54.90 17.23 o
4 7 1 96.94 50.78 28.95 o
5 7 1 20.00 4.90 19.29 o
-5 8 1 13.81 50.98 38.43 o
-4 8 1 44.08 47.23 28.00 o
-2 8 1 124.58 165.67 66.11 o
-1 8 1 4.88 9.62 18.11 o
1 8 1 4.91 37.80 31.20 o
2 8 1 124.57 119.71 42.47 o
4 8 1 44.07 29.81 37.26 o
5 8 1 13.83 10.26 16.52 o
-5 9 1 23.12 45.59 48.94 o
-4 9 1 18.28 29.23 17.66 o
-3 9 1 191.26 53.84 103.47 o
-2 9 1 76.94 10.71 62.60 o
-1 9 1 147.42 170.76 67.50 o
2 9 1 77.02 145.83 56.97 o
3 9 1 191.38 214.99 107.82 o
4 9 1 18.25 7.77 65.38 o
5 9 1 23.13 -5.59 37.28 o
-2 10 1 100.39 12.50 70.08 o
2 10 1 100.36 150.01 60.88 o
3 10 1 65.82 185.49 83.81 o
4 10 1 6.09 44.46 37.25 o
5 10 1 8.85 56.54 53.43 o
2 0 2 733.97 638.40 28.62 o
3 0 2 546.72 590.62 33.81 o
4 0 2 321.51 283.97 27.65 o
5 0 2 35.63 13.04 12.09 o
6 0 2 0.10 21.29 62.97 o
-6 1 2 4.62 0.63 25.52 o
-5 1 2 129.65 160.39 35.92 o
-4 1 2 280.79 324.44 29.00 o
-3 1 2 149.66 149.10 15.30 o
-2 1 2 1280.69 1303.61 45.74 o
2 1 2 1278.91 1315.35 49.00 o
3 1 2 149.39 149.62 14.92 o
4 1 2 280.66 321.67 29.35 o
5 1 2 129.70 142.87 30.53 o
6 1 2 4.62 10.10 19.14 o
-6 2 2 9.92 21.78 12.83 o
-5 2 2 206.25 227.77 40.08 o
-4 2 2 327.10 358.54 34.01 o
-3 2 2 226.96 236.30 20.07 o
-2 2 2 1502.82 1443.11 55.41 o
2 2 2 1503.02 1494.09 50.22 o
3 2 2 227.62 234.59 18.47 o
4 2 2 326.70 353.01 40.60 o
5 2 2 206.15 192.23 34.52 o
6 2 2 9.90 25.97 17.20 o
-6 3 2 33.06 33.82 19.50 o
-5 3 2 97.17 101.73 26.77 o
-4 3 2 275.48 326.38 40.96 o
-2 3 2 2031.62 2174.74 72.89 o
-1 3 2 2096.15 1776.29 130.26 o
1 3 2 2096.41 1718.06 129.69 o
2 3 2 2032.36 2132.27 63.07 o
4 3 2 275.55 354.74 41.52 o
5 3 2 97.27 81.05 22.03 o
6 3 2 33.15 50.36 19.88 o
-6 4 2 13.37 -0.32 31.25 o
-5 4 2 3.75 1.14 14.00 o
-4 4 2 46.25 46.61 13.68 o
-3 4 2 804.74 835.83 54.94 o
-2 4 2 1055.89 1100.84 60.15 o
-1 4 2 2693.56 2522.31 118.45 o
0 4 2 5514.68 5048.02 213.13 o
1 4 2 2693.57 2515.78 97.50 o
2 4 2 1056.05 1154.08 49.19 o
3 4 2 803.75 861.04 49.24 o
4 4 2 46.25 39.96 14.79 o
5 4 2 3.75 9.97 13.48 o
6 4 2 13.39 22.78 23.87 o
-6 5 2 15.98 26.66 24.14 o
-5 5 2 83.86 90.77 56.73 o
-4 5 2 149.10 141.33 25.85 o
-3 5 2 827.86 880.40 64.32 o
-2 5 2 289.36 288.42 33.05 o
-1 5 2 561.27 527.31 57.60 o
0 5 2 926.82 847.60 70.74 o
1 5 2 561.63 532.82 49.93 o
2 5 2 289.38 291.60 26.27 o
3 5 2 828.44 852.55 51.54 o
4 5 2 148.90 135.71 22.91 o
5 5 2 83.81 102.38 58.30 o
6 5 2 15.98 26.80 16.58 o
-6 6 2 14.01 16.85 17.41 o
-5 6 2 31.41 37.00 20.17 o
-4 6 2 41.49 50.40 11.63 o
-3 6 2 682.11 704.28 60.64 o
-2 6 2 29.94 5.60 14.09 o
0 6 2 1323.07 1227.13 95.02 o
2 6 2 29.79 9.10 15.40 o
3 6 2 681.70 723.36 60.24 o
4 6 2 41.48 32.56 17.87 o
5 6 2 31.44 44.83 17.85 o
6 6 2 14.00 43.32 51.08 o
-5 7 2 55.18 71.32 38.96 o
-4 7 2 83.81 79.01 30.34 o
-3 7 2 31.18 66.16 26.21 o
-2 7 2 22.99 -19.56 19.56 o
0 7 2 180.19 150.26 49.75 o
2 7 2 22.99 10.84 17.91 o
3 7 2 31.16 1.47 14.99 o
4 7 2 83.84 91.73 26.93 o
5 7 2 55.18 107.15 42.47 o
-5 8 2 3.35 -7.44 18.80 o
-4 8 2 433.39 569.53 89.95 o
-2 8 2 20.41 19.79 18.83 o
-1 8 2 26.60 74.12 41.24 o
0 8 2 418.52 464.64 97.13 o
1 8 2 26.51 24.19 42.38 o
2 8 2 20.40 34.04 21.84 o
4 8 2 433.52 518.01 97.93 o
5 8 2 3.34 19.24 34.44 o
-5 9 2 16.30 45.82 59.87 o
-4 9 2 47.32 167.08 61.49 o
-3 9 2 67.37 93.07 88.45 o
-2 9 2 111.91 17.85 63.09 o
-1 9 2 86.58 63.51 42.90 o
2 9 2 111.81 101.35 36.21 o
3 9 2 67.17 112.87 41.65 o
4 9 2 47.33 65.23 37.78 o
5 9 2 16.33 -42.53 42.53 o
-4 10 2 24.92 32.89 22.55 o
-3 10 2 209.02 53.52 119.72 o
-2 10 2 31.51 19.32 91.61 o
-1 10 2 163.64 190.94 72.01 o
3 10 2 208.92 208.59 83.84 o
4 10 2 24.87 -12.19 41.45 o
5 10 2 24.22 -42.96 48.05 o
3 11 2 12.88 53.78 50.92 o
4 11 2 3.16 -24.26 26.68 o
2 0 3 499.25 492.04 25.85 o
3 0 3 1164.08 1119.21 40.22 o
4 0 3 8.82 16.15 6.52 o
5 0 3 40.55 67.09 21.26 o
6 0 3 4.62 -16.26 17.48 o
-6 1 3 61.80 29.80 26.22 o
-5 1 3 164.22 162.07 34.06 o
-4 1 3 80.89 80.80 15.49 o
-3 1 3 673.05 744.53 35.98 o
-2 1 3 2564.28 2436.27 64.86 o
2 1 3 2565.46 2443.84 62.27 o
3 1 3 673.84 739.33 35.43 o
4 1 3 81.02 69.27 12.65 o
5 1 3 164.09 161.62 33.42 o
6 1 3 61.79 74.28 26.21 o
-6 2 3 6.37 30.73 19.35 o
-5 2 3 15.99 6.50 11.58 o
-4 2 3 100.40 77.17 16.59 o
-3 2 3 7.59 5.56 3.79 o
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2 2 3 483.18 564.80 30.95 o
3 2 3 7.52 6.22 5.25 o
4 2 3 100.51 94.05 19.50 o
5 2 3 15.96 33.45 15.80 o
6 2 3 6.36 -3.61 20.10 o
-6 3 3 6.92 17.57 24.07 o
-5 3 3 6.12 5.86 14.03 o
-4 3 3 155.16 138.59 26.15 o
-2 3 3 833.33 891.78 51.79 o
-1 3 3 6707.06 5984.97 165.92 o
1 3 3 6705.54 6103.59 169.60 o
2 3 3 833.65 881.32 43.75 o
4 3 3 155.02 184.46 29.62 o
5 3 3 6.14 0.41 15.25 o
6 3 3 6.94 8.90 22.62 o
-6 4 3 3.32 11.01 17.73 o
-5 4 3 13.96 15.65 25.44 o
-4 4 3 23.60 30.74 7.26 o
-3 4 3 33.94 27.88 7.75 o
-2 4 3 960.72 1040.74 61.18 o
-1 4 3 186.39 165.36 29.33 o
0 4 3 232.94 210.78 43.66 o
1 4 3 187.10 193.61 26.64 o
2 4 3 962.45 1117.58 51.37 o
3 4 3 33.81 40.07 12.22 o
4 4 3 23.51 24.32 9.12 o
5 4 3 13.98 15.24 5.06 o
6 4 3 3.31 22.38 8.86 o
-6 5 3 10.53 25.80 17.29 o
-4 5 3 24.27 4.20 17.96 o
-3 5 3 53.06 78.69 19.15 o
-2 5 3 1755.68 1795.78 124.02 o
-1 5 3 2169.68 2161.50 118.30 o
0 5 3 1059.52 990.63 76.50 o
1 5 3 2167.90 2142.21 97.15 o
2 5 3 1755.93 1784.04 73.94 o
3 5 3 53.10 53.34 12.19 o
4 5 3 24.28 17.17 9.32 o
6 5 3 10.53 4.95 18.10 o
-6 6 3 35.22 15.03 23.67 o
-5 6 3 55.32 103.68 35.20 o
-4 6 3 308.95 428.38 51.82 o
-3 6 3 10.36 12.65 12.46 o
-2 6 3 519.13 534.52 71.56 o
0 6 3 14.05 14.80 4.38 o
2 6 3 519.05 555.98 59.80 o
3 6 3 10.41 48.96 19.46 o
4 6 3 308.71 452.92 59.67 o
5 6 3 55.39 70.24 69.91 o
6 6 3 35.21 -22.53 38.65 o
-5 7 3 0.47 36.18 32.29 o
-4 7 3 148.01 188.78 37.44 o
-3 7 3 273.72 372.58 71.61 o
-2 7 3 21.51 19.64 11.73 o
0 7 3 733.73 911.18 87.20 o
2 7 3 21.58 30.36 21.28 o
3 7 3 273.98 313.79 50.96 o
4 7 3 148.20 203.77 49.40 o
5 7 3 0.46 -43.40 43.84 o
-5 8 3 2.24 -21.92 21.92 o
-4 8 3 90.44 65.01 29.81 o
-2 8 3 38.37 61.74 28.69 o
-1 8 3 112.84 112.06 46.72 o
0 8 3 1100.74 1169.57 109.49 o
1 8 3 112.76 124.28 35.69 o
2 8 3 38.34 31.96 16.99 o
4 8 3 90.37 87.69 33.49 o
5 8 3 2.24 -4.20 31.22 o
-5 9 3 7.60 21.50 14.24 o
-4 9 3 35.87 114.01 51.49 o
-3 9 3 49.68 21.91 27.96 o
-2 9 3 35.81 15.98 11.35 o
-1 9 3 47.92 84.11 47.30 o
0 9 3 7.09 -0.27 7.85 o
1 9 3 48.01 98.30 49.93 o
2 9 3 35.83 30.16 29.60 o
3 9 3 49.75 17.83 22.87 o
4 9 3 35.99 70.41 33.42 o
5 9 3 7.60 13.35 28.48 o
-5 10 3 2.28 35.77 53.62 o
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-3 10 3 29.71 1.08 49.07 o
-2 10 3 119.38 9.69 83.18 o
-1 10 3 254.05 361.26 105.61 o
3 10 3 29.76 -30.44 34.82 o
4 10 3 8.70 19.55 36.40 o
5 10 3 2.30 8.72 51.25 o
-4 11 3 1.63 5.62 31.49 o
-3 11 3 3.20 2.50 31.18 o
-1 11 3 59.53 15.40 62.11 o
3 11 3 3.21 -74.91 74.91 o
4 11 3 1.64 -37.66 50.54 o
2 0 4 4.11 2.96 3.06 o
3 0 4 125.86 114.71 12.73 o
4 0 4 1.87 11.81 9.18 o
5 0 4 83.43 119.52 27.25 o
6 0 4 11.85 19.30 20.96 o
-6 1 4 21.06 -4.42 24.44 o
-5 1 4 38.31 19.58 10.11 o
-4 1 4 315.94 328.04 32.53 o
-3 1 4 143.69 139.67 15.63 o
-2 1 4 401.07 382.20 26.10 o
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3 1 4 143.96 158.75 16.34 o
4 1 4 316.00 302.69 34.01 o
5 1 4 38.37 51.44 20.52 o
6 1 4 21.06 -1.94 9.58 o
-6 2 4 27.29 34.78 21.56 o
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-3 2 4 338.91 356.89 27.38 o
-2 2 4 47.72 64.69 12.20 o
2 2 4 47.86 44.57 11.71 o
3 2 4 338.24 380.33 25.57 o
4 2 4 1.72 0.46 5.05 o
5 2 4 13.82 27.64 18.80 o
6 2 4 27.38 33.58 27.31 o
-6 3 4 2.86 -10.14 17.85 o
-5 3 4 96.54 97.49 26.51 o
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-3 3 4 473.68 571.12 49.37 o
-2 3 4 260.16 227.23 32.31 o
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2 3 4 260.40 230.30 24.00 o
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4 3 4 9.45 -1.18 10.86 o
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6 3 4 2.87 6.21 15.94 o
-6 4 4 0.07 -27.57 27.57 o
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3 6 4 4.11 -13.92 18.10 o
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5 6 4 60.88 135.73 59.14 o
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2 7 4 61.20 85.17 26.09 o
3 7 4 36.68 84.87 30.37 o
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5 7 4 14.59 -5.61 19.30 o
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2 8 4 1.96 2.06 12.24 o
4 8 4 73.07 26.39 31.30 o
5 8 4 18.74 33.15 31.75 o
-5 9 4 34.75 58.35 36.80 o
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-3 9 4 30.40 31.68 34.71 o
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0 9 4 28.58 -32.42 32.42 o
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2 9 4 51.63 24.93 20.70 o
3 9 4 30.44 -4.69 16.76 o
4 9 4 24.81 10.11 39.30 o
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-5 10 4 18.19 105.70 50.81 o
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3 10 4 85.65 172.83 50.85 o
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