#------------------------------------------------------------------------------
#$Date: 2022-04-07 04:45:56 +0300 (Thu, 07 Apr 2022) $
#$Revision: 274414 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108958.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_2108958
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 111.624(6)
_cell_angle_gamma                90.000(3)
_cell_length_a                   20.6752(12)
_cell_length_b                   3.74740(10)
_cell_length_c                   25.1061(15)
_exptl_crystal_F_000             872
_reflns_d_resolution_high        0.8923
_cod_data_source_file            aw506595Ksup3.hkl
_cod_data_source_block           95K
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            359.49
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -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
4 0 0 10734.60 10370.70 67.81 o
6 0 0 4064.99 3945.87 64.22 o
8 0 0 990.75 1037.26 57.55 o
10 0 0 821.59 949.31 63.50 o
12 0 0 670.36 691.73 63.17 o
14 0 0 1834.77 1955.31 76.44 o
16 0 0 283.07 313.89 66.50 o
18 0 0 521.12 552.64 172.38 o
1 1 0 169.71 146.35 35.25 o
2 1 0 4996.20 4823.38 28.84 o
3 1 0 193.35 177.74 23.15 o
4 1 0 4557.93 4567.96 38.52 o
5 1 0 1.82 26.94 32.89 <
6 1 0 223.62 256.93 32.70 o
7 1 0 408.51 441.08 35.57 o
8 1 0 160.98 116.14 37.54 o
9 1 0 104.69 118.43 38.32 o
10 1 0 1289.11 1248.02 45.06 o
11 1 0 6641.74 7160.26 70.49 o
12 1 0 333.51 394.52 43.88 o
13 1 0 475.07 536.09 46.36 o
14 1 0 381.86 348.09 46.04 o
15 1 0 88.89 98.29 48.52 <
16 1 0 329.30 296.10 49.44 o
17 1 0 38.73 53.82 76.12 <
19 1 0 192.65 123.20 162.50 <
0 2 0 1254.57 1476.31 72.13 o
1 2 0 42.39 43.36 43.36 <
2 2 0 3001.15 3029.72 32.24 o
3 2 0 679.09 686.17 23.02 o
4 2 0 473.50 573.17 24.20 o
5 2 0 1517.42 1483.50 29.88 o
6 2 0 2.23 11.71 38.45 <
7 2 0 1311.75 1348.14 33.68 o
8 2 0 311.88 339.00 31.06 o
9 2 0 78.80 42.96 31.06 <
10 2 0 9.80 39.30 37.01 <
11 2 0 612.18 617.31 38.45 o
12 2 0 1260.58 1203.62 43.09 o
13 2 0 5.09 44.79 50.88 <
14 2 0 719.28 673.16 43.81 o
15 2 0 893.73 944.99 50.42 o
16 2 0 19.95 70.23 63.43 <
17 2 0 293.05 341.29 91.75 o
18 2 0 656.83 664.07 159.76 o
1 3 0 109.85 106.20 42.05 <
2 3 0 5.69 17.85 82.72 <
3 3 0 64.09 55.65 44.79 <
4 3 0 1832.52 1732.32 56.43 o
5 3 0 1178.36 1191.07 32.24 o
6 3 0 182.94 169.89 23.28 o
7 3 0 111.02 150.60 26.22 o
8 3 0 26.51 48.19 51.79 <
9 3 0 625.97 527.66 47.28 o
10 3 0 94.97 112.61 41.26 <
11 3 0 29.42 34.99 68.27 <
12 3 0 353.24 368.68 73.31 o
13 3 0 85.64 127.84 84.49 <
14 3 0 9.76 50.88 88.67 <
-17 0 1 1006.18 892.29 75.92 o
-15 0 1 2.46 64.67 73.83 <
-13 0 1 1936.21 2262.27 74.48 o
-11 0 1 507.64 582.78 60.16 o
-9 0 1 7.20 34.92 72.46 <
-7 0 1 753.77 736.98 58.33 o
-5 0 1 12888.80 12283.70 82.92 o
3 0 1 667.80 668.90 48.59 o
5 0 1 1667.49 1733.30 55.71 o
7 0 1 166.83 124.83 52.31 <
9 0 1 35109.70 36812.00 163.02 o
11 0 1 1034.75 1174.59 64.22 o
13 0 1 3005.32 3102.89 83.25 o
15 0 1 276.17 346.19 63.50 o
17 0 1 127.37 199.97 133.53 <
-19 1 1 1.27 35.84 164.79 <
-18 1 1 47.20 85.08 154.65 <
-17 1 1 735.82 733.91 59.83 o
-16 1 1 2.49 66.57 97.57 <
-15 1 1 988.04 999.07 53.03 o
-14 1 1 0.15 35.38 51.46 <
-13 1 1 613.30 664.59 45.97 o
-12 1 1 515.80 555.32 44.79 o
-11 1 1 1080.61 1024.90 45.19 o
-10 1 1 129.93 125.03 38.78 o
-9 1 1 825.71 741.16 41.33 o
-8 1 1 381.12 339.45 37.86 o
-7 1 1 376.39 348.81 36.23 o
-6 1 1 1628.59 1634.43 38.52 o
-5 1 1 977.11 1025.03 32.37 o
-4 1 1 3086.08 3006.05 33.74 o
-3 1 1 3216.32 3005.59 29.10 o
-2 1 1 136464.00 129236.00 117.06 o
-1 1 1 4068.33 3879.04 60.95 o
0 1 1 1359.01 1307.66 42.83 o
1 1 1 7277.79 7022.41 36.75 o
2 1 1 435.39 441.21 21.65 o
3 1 1 10749.30 10304.90 43.03 o
4 1 1 1428.57 1375.41 32.43 o
5 1 1 488.49 511.70 31.06 o
6 1 1 1427.53 1396.66 34.79 o
7 1 1 487.19 480.64 35.51 o
8 1 1 54.21 70.56 35.31 <
9 1 1 24.82 59.90 63.10 <
10 1 1 223.04 267.72 38.12 o
11 1 1 555.41 605.02 42.90 o
12 1 1 173.24 182.97 43.36 o
13 1 1 292.66 336.12 45.45 o
14 1 1 370.05 392.82 47.21 o
15 1 1 693.79 623.26 49.57 o
16 1 1 1298.97 1261.76 57.48 o
17 1 1 745.76 751.69 110.58 o
18 1 1 1089.26 1181.26 188.72 o
-18 2 1 134.41 161.72 139.16 <
-17 2 1 311.94 345.27 95.41 o
-16 2 1 731.21 695.78 49.18 o
-15 2 1 20.10 60.75 47.28 <
-14 2 1 314.88 292.89 41.13 o
-13 2 1 1156.57 1188.91 44.79 o
-12 2 1 44.74 49.50 40.54 <
-11 2 1 4.35 121.70 34.66 o
-10 2 1 79.59 67.55 37.40 <
-9 2 1 22.89 42.18 36.75 <
-8 2 1 153.99 153.54 29.82 o
-7 2 1 1592.65 1598.73 33.94 o
-6 2 1 4254.97 4273.29 39.04 o
-5 2 1 2461.36 2508.86 31.32 o
-4 2 1 1249.86 1225.46 26.16 o
-3 2 1 1189.82 1169.68 29.49 o
-2 2 1 5558.92 5317.10 41.13 o
-1 2 1 2308.64 2135.14 56.50 o
0 2 1 21.07 31.32 41.33 <
1 2 1 621.06 589.52 41.66 o
2 2 1 2081.80 2126.05 32.30 o
3 2 1 298.75 308.98 21.45 o
4 2 1 2203.27 2155.55 28.90 o
5 2 1 9.87 16.61 31.39 <
6 2 1 5.21 20.27 33.09 <
7 2 1 1972.01 2017.50 37.34 o
8 2 1 142.48 167.21 30.54 o
9 2 1 68.82 97.83 33.02 <
10 2 1 121.21 164.01 35.12 o
11 2 1 57.19 78.80 36.16 <
12 2 1 128.92 175.51 38.65 o
13 2 1 276.82 441.92 42.96 o
14 2 1 46.17 74.87 41.39 <
15 2 1 92.06 117.58 50.16 <
16 2 1 102.18 136.67 53.82 <
17 2 1 5.33 19.55 123.27 <
-14 3 1 1568.80 1710.94 106.66 o
-13 3 1 1.08 18.64 143.21 <
-12 3 1 371.55 371.69 75.40 o
-11 3 1 0.19 101.95 60.10 <
-10 3 1 180.60 245.75 47.74 o
-9 3 1 521.71 444.08 46.17 o
-8 3 1 219.20 208.80 31.58 o
-7 3 1 130.54 129.80 23.54 o
-6 3 1 108.49 60.29 33.81 <
-5 3 1 133.10 114.04 31.19 o
-4 3 1 344.23 269.09 48.59 o
-3 3 1 345.29 357.11 48.52 o
-2 3 1 103.33 76.31 43.49 <
-1 3 1 53.49 52.77 47.41 <
0 3 1 539.28 496.33 46.76 o
1 3 1 150.85 83.51 42.77 <
2 3 1 16.87 26.81 55.00 <
3 3 1 105.20 104.43 45.45 <
4 3 1 441.50 445.33 31.72 o
5 3 1 719.47 760.26 34.33 o
6 3 1 1.04 6.67 40.35 <
7 3 1 150.70 136.87 28.84 o
8 3 1 62.72 52.71 33.28 <
9 3 1 40.73 77.43 50.09 <
10 3 1 15.89 64.02 55.65 <
11 3 1 48.16 101.36 61.93 <
12 3 1 326.65 311.47 74.61 o
13 3 1 46.70 108.16 103.06 <
-18 0 2 437.49 368.10 105.48 o
-16 0 2 117.99 95.02 66.24 <
-14 0 2 828.23 746.66 66.64 o
-12 0 2 434.94 386.34 60.95 o
-10 0 2 100.23 103.58 57.81 <
-8 0 2 99.10 88.61 52.84 <
-6 0 2 594.27 470.04 52.45 o
-4 0 2 46177.60 43320.00 126.08 o
4 0 2 714.25 556.04 53.43 o
6 0 2 32.34 32.89 73.57 <
8 0 2 4188.45 4261.00 73.96 o
10 0 2 78.54 107.90 56.83 <
12 0 2 893.92 811.79 60.82 o
14 0 2 3314.58 3270.89 81.87 o
16 0 2 2225.82 1971.66 84.95 o
-19 1 2 417.51 539.69 168.71 o
-18 1 2 265.43 200.82 105.54 <
-17 1 2 327.56 337.36 58.98 o
-16 1 2 1052.81 1021.11 52.64 o
-15 1 2 371.25 385.75 48.39 o
-14 1 2 500.62 478.94 43.88 o
-13 1 2 134.04 85.34 41.66 <
-12 1 2 258.80 311.73 40.48 o
-11 1 2 242.89 265.56 38.71 o
-10 1 2 611.44 588.01 39.24 o
-9 1 2 195.19 140.01 35.97 o
-8 1 2 3366.96 3377.67 46.23 o
-7 1 2 271.25 177.02 33.28 o
-6 1 2 354.17 356.91 34.53 o
-5 1 2 496.34 368.68 31.39 o
-4 1 2 31309.00 29564.00 76.38 o
-3 1 2 530.39 487.64 33.87 o
-2 1 2 18664.60 17621.80 54.01 o
-1 1 2 42.06 129.61 37.08 o
0 1 2 932.81 1022.22 22.50 o
1 1 2 55.03 73.04 20.93 o
2 1 2 3509.70 3342.10 30.02 o
3 1 2 6.23 141.71 26.61 o
4 1 2 28.52 43.42 34.14 <
5 1 2 846.25 906.80 34.40 o
6 1 2 115.64 58.53 32.63 <
7 1 2 10605.40 11067.10 63.82 o
8 1 2 4.49 15.56 46.36 <
9 1 2 122.00 195.39 37.40 o
10 1 2 2257.05 2269.85 47.80 o
11 1 2 365.98 443.36 41.26 o
12 1 2 1750.89 1801.25 48.91 o
13 1 2 165.72 168.26 43.88 o
14 1 2 279.42 274.78 48.52 o
15 1 2 44.11 72.19 49.57 <
16 1 2 80.44 134.77 61.08 <
17 1 2 486.78 332.85 162.24 <
18 1 2 396.89 496.20 179.50 <
-18 2 2 37.41 73.83 136.15 <
-17 2 2 595.89 629.60 61.67 o
-16 2 2 340.83 329.78 49.18 o
-15 2 2 62.57 137.98 42.90 o
-14 2 2 248.24 218.61 40.15 o
-13 2 2 435.14 365.68 39.30 o
-12 2 2 332.83 357.57 37.54 o
-11 2 2 246.09 194.22 34.66 o
-10 2 2 1.92 61.40 47.34 <
-9 2 2 739.98 720.50 33.35 o
-8 2 2 1110.85 1135.35 33.09 o
-7 2 2 874.94 876.98 29.95 o
-6 2 2 813.14 781.45 29.69 o
-5 2 2 0.30 18.18 30.54 <
-4 2 2 16798.30 16607.80 55.71 o
-3 2 2 1220.42 1194.60 35.25 o
-2 2 2 114.82 116.99 23.28 o
-1 2 2 852.16 855.99 49.04 o
0 2 2 423.03 439.96 39.89 o
1 2 2 112.73 117.90 37.40 o
2 2 2 3794.76 3721.44 28.38 o
3 2 2 244.36 272.36 21.91 o
4 2 2 519.33 522.68 24.00 o
5 2 2 2096.61 1973.03 31.91 o
6 2 2 92.23 131.70 27.86 o
7 2 2 1750.77 1835.58 35.90 o
8 2 2 460.85 462.20 32.37 o
9 2 2 3.17 35.18 35.44 <
10 2 2 173.91 223.77 36.23 o
11 2 2 2.32 26.81 52.45 <
12 2 2 89.05 71.34 40.28 <
13 2 2 28.76 52.84 41.33 <
14 2 2 4.47 27.14 75.20 <
15 2 2 48.67 46.82 58.92 <
16 2 2 350.50 338.54 76.71 o
17 2 2 109.54 183.36 142.69 <
18 2 2 49.96 75.66 146.28 <
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-14 3 2 13.81 55.58 87.43 <
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-9 3 2 361.61 357.05 45.06 o
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-7 3 2 1114.91 1124.23 31.78 o
-6 3 2 2.83 10.33 44.99 <
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-4 3 2 196.18 156.75 60.88 <
-3 3 2 537.77 563.62 64.28 o
-2 3 2 17.33 16.94 42.44 <
-1 3 2 125.60 122.35 43.49 <
0 3 2 37.08 3.27 45.64 <
1 3 2 366.43 331.48 47.02 o
2 3 2 11.96 33.22 56.70 <
3 3 2 56.71 78.01 42.37 <
4 3 2 9.46 30.34 33.15 <
5 3 2 651.08 671.00 28.32 o
6 3 2 5.29 16.74 27.53 <
7 3 2 168.92 185.78 26.88 o
8 3 2 124.18 108.29 32.11 o
9 3 2 217.85 213.05 40.94 o
10 3 2 384.60 396.15 52.58 o
11 3 2 0.17 73.44 84.68 <
12 3 2 101.10 91.29 74.61 <
13 3 2 79.52 109.53 85.01 <
-7 4 2 1240.96 1039.49 195.33 o
-19 0 3 2190.72 2262.14 222.86 o
-17 0 3 167.08 135.62 63.04 <
-15 0 3 24.63 594.55 82.20 o
-13 0 3 776.15 856.06 64.28 o
-11 0 3 1260.56 1744.81 67.09 o
-9 0 3 1087.14 1208.66 59.44 o
-7 0 3 7.21 46.10 56.56 <
-5 0 3 4180.93 3956.73 65.39 o
3 0 3 3545.84 3368.58 66.57 o
5 0 3 2034.28 2064.72 64.80 o
7 0 3 38.77 21.97 102.54 <
9 0 3 153.32 293.03 59.97 o
11 0 3 36.39 57.09 94.43 <
13 0 3 1314.25 1304.20 72.00 o
15 0 3 2300.80 2031.04 84.81 o
-20 1 3 117.90 85.14 163.02 <
-18 1 3 580.09 529.94 99.33 o
-17 1 3 27.98 70.95 52.51 <
-16 1 3 118.79 162.24 47.74 o
-15 1 3 1.14 32.04 50.29 <
-14 1 3 92.66 72.91 41.92 <
-13 1 3 229.42 239.27 41.52 o
-12 1 3 246.05 277.79 39.96 o
-11 1 3 889.22 872.99 42.11 o
-10 1 3 48.17 50.48 44.73 <
-9 1 3 2132.66 2015.80 43.68 o
-8 1 3 5.56 27.79 37.73 <
-7 1 3 2585.69 2579.55 42.44 o
-6 1 3 2991.46 2899.19 42.57 o
-5 1 3 204.79 214.42 32.37 o
-4 1 3 524.46 860.18 42.44 o
-3 1 3 713.60 764.44 32.37 o
-2 1 3 837.59 823.89 40.54 o
-1 1 3 3932.06 3815.02 36.10 o
0 1 3 1632.28 1660.72 26.68 o
1 1 3 159.90 176.04 24.52 o
2 1 3 88.74 111.50 25.96 o
3 1 3 2979.00 2901.35 35.25 o
4 1 3 6.61 27.07 44.99 <
5 1 3 10789.10 10496.10 59.70 o
6 1 3 270.23 299.37 34.92 o
7 1 3 2919.62 3034.75 44.92 o
8 1 3 2.08 27.20 56.04 <
9 1 3 155.23 176.23 37.99 o
10 1 3 1.73 60.68 39.89 <
11 1 3 1057.38 1054.46 45.78 o
12 1 3 82.83 119.80 42.51 <
13 1 3 497.76 479.72 44.73 o
14 1 3 993.12 1006.07 50.16 o
15 1 3 72.37 99.07 47.54 <
16 1 3 96.92 58.40 85.40 <
17 1 3 983.79 1087.81 178.98 o
-18 2 3 262.83 316.37 92.60 o
-17 2 3 110.73 126.54 57.68 <
-16 2 3 949.66 874.43 53.16 o
-15 2 3 129.83 190.10 42.64 o
-14 2 3 1254.43 1166.09 44.86 o
-13 2 3 96.41 100.90 37.21 <
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-11 2 3 30.97 37.34 41.59 <
-10 2 3 343.67 358.81 33.15 o
-9 2 3 0.57 31.78 48.06 <
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-7 2 3 212.43 218.35 31.91 o
-6 2 3 8325.55 8152.21 58.92 o
-5 2 3 33.59 37.27 25.96 <
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-1 2 3 2270.80 2174.12 31.72 o
0 2 3 462.14 414.33 25.90 o
1 2 3 296.92 311.40 19.81 o
2 2 3 222.87 222.99 20.27 o
3 2 3 120.32 152.69 22.17 o
4 2 3 125.64 68.79 23.15 <
5 2 3 1513.21 1592.12 31.32 o
6 2 3 731.24 757.32 31.13 o
7 2 3 222.43 224.30 30.80 o
8 2 3 90.35 92.73 32.17 <
9 2 3 910.99 908.44 37.40 o
10 2 3 342.04 460.63 37.01 o
11 2 3 147.76 140.86 36.42 o
12 2 3 1580.60 1554.72 48.00 o
13 2 3 748.75 699.25 44.34 o
14 2 3 1089.34 1147.58 50.42 o
15 2 3 241.21 339.00 54.21 o
16 2 3 174.75 230.84 75.99 o
17 2 3 99.12 199.38 148.25 <
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-14 3 3 469.97 572.58 89.85 o
-13 3 3 72.30 59.90 83.25 <
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-5 3 3 494.29 480.96 34.72 o
-4 3 3 206.47 279.75 65.20 o
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2 3 3 702.36 734.89 47.41 o
3 3 3 6.46 11.90 47.74 <
4 3 3 166.00 167.34 28.45 o
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7 3 3 0.36 42.11 34.07 <
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9 3 3 2.18 47.28 53.23 <
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0 0 4 87.00 114.04 65.00 <
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12 0 4 151.67 93.84 69.38 <
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16 0 4 414.13 171.79 99.14 <
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-17 1 4 190.64 266.93 46.30 o
-16 1 4 1260.66 1223.70 51.20 o
-15 1 4 361.10 375.75 45.12 o
-14 1 4 22.14 47.93 53.10 <
-13 1 4 581.26 448.66 42.90 o
-12 1 4 612.07 608.42 41.52 o
-11 1 4 1120.09 1139.60 42.37 o
-10 1 4 45.72 43.22 41.79 <
-9 1 4 582.95 627.05 37.40 o
-8 1 4 1637.35 1764.76 43.42 o
-7 1 4 195.55 135.43 34.59 o
-6 1 4 190.10 220.64 36.29 o
-5 1 4 1625.51 1539.74 38.78 o
-4 1 4 9168.57 9142.84 56.83 o
-3 1 4 2596.98 2518.22 48.52 o
-2 1 4 10355.10 10409.60 57.09 o
-1 1 4 116.04 131.24 31.39 o
0 1 4 3786.87 3549.59 36.16 o
1 1 4 902.60 880.52 30.47 o
2 1 4 80.76 70.23 28.05 <
3 1 4 523.28 470.31 30.67 o
4 1 4 1034.98 991.81 35.25 o
5 1 4 54.33 74.09 34.79 <
6 1 4 556.00 585.46 37.27 o
7 1 4 266.30 295.77 35.51 o
8 1 4 560.44 623.19 38.19 o
9 1 4 91.25 47.87 37.54 <
10 1 4 1384.91 1333.49 45.71 o
11 1 4 11.60 46.17 50.35 <
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13 1 4 68.82 58.20 51.33 <
14 1 4 42.42 64.54 52.12 <
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