#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:47:00 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269240 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108880.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_2108880
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.1521
_cell_length_b                   7.2228
_cell_length_c                   18.8440
_exptl_crystal_F_000             183.64
_reflns_d_resolution_high        0.5989
_cod_data_source_file            um5050HOTN01sup6.hkl
_cod_data_source_block           HOTN01
_shelx_title                     ' cmm190030_5k_0m_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            113.95
_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
1 1 0 12828.56 12540.98 1296.01 o
2 1 0 248.43 226.15 15.69 o
3 1 0 1696.97 1662.47 37.85 o
4 1 0 131.97 150.46 27.69 o
5 1 0 137.73 84.00 36.92 o
6 1 0 141.67 231.69 85.85 o
7 1 0 926.84 980.31 279.69 o
8 1 0 1514.86 1955.09 991.39 o
1 2 0 861.80 809.54 38.77 o
3 2 0 160.56 159.69 24.00 o
5 2 0 416.63 491.08 46.15 o
7 2 0 1974.03 1837.86 247.39 o
1 3 0 203.33 168.00 19.38 o
2 3 0 2597.07 2457.24 42.46 o
4 3 0 3542.40 3558.48 51.69 o
5 3 0 43.43 63.69 51.69 o
7 3 0 19.18 309.23 292.62 o
8 3 0 1375.78 921.24 1123.39 o
1 4 0 3.32 42.46 27.69 o
3 4 0 3621.54 3492.02 53.54 o
5 4 0 3666.37 3617.56 71.08 o
7 4 0 6.88 -257.54 318.46 o
1 5 0 118.40 92.31 37.85 o
2 5 0 3521.60 3428.32 64.62 o
3 5 0 6021.86 5917.88 71.08 o
4 5 0 1837.94 1836.93 60.00 o
6 5 0 1734.83 1512.93 147.69 o
7 5 0 4112.41 4188.02 338.77 o
1 6 0 1406.28 1471.39 52.62 o
5 6 0 256.70 503.08 96.92 o
7 6 0 212.31 47.08 396.93 o
1 7 0 474.22 502.16 66.46 o
2 7 0 152.63 188.31 64.62 o
3 7 0 2009.40 1940.32 72.00 o
4 7 0 108.27 162.46 90.46 o
5 7 0 3250.44 3011.09 141.23 o
6 7 0 1601.17 1536.01 230.77 o
1 8 0 1426.88 1368.01 84.00 o
3 8 0 63.23 -49.85 95.08 o
5 8 0 1130.07 1104.93 210.46 o
1 9 0 6.01 -112.62 112.62 o
2 9 0 1010.58 1048.62 126.46 o
4 9 0 68.85 23.08 205.85 o
5 9 0 844.33 954.47 324.00 o
1 10 0 5812.01 5505.26 192.92 o
3 10 0 13.36 -218.77 239.08 o
2 11 0 22.38 -326.77 326.77 o
3 11 0 139.55 -409.85 409.85 o
1 0 1 1259.47 1245.24 58.15 o
2 0 1 47.12 79.39 12.00 o
3 0 1 4922.61 4986.49 68.31 o
4 0 1 26.22 55.38 25.85 o
5 0 1 1339.31 1412.31 44.31 o
6 0 1 1739.84 1775.09 94.15 o
7 0 1 1.37 -60.92 224.31 o
8 0 1 331.60 1021.85 674.77 o
0 1 1 102.41 97.85 7.38 o
1 1 1 6491.96 6405.26 114.46 o
2 1 1 3132.30 3182.78 36.92 o
3 1 1 3514.93 3503.09 39.69 o
4 1 1 235.94 198.46 19.38 o
5 1 1 667.37 663.70 29.54 o
6 1 1 340.65 327.69 58.15 o
7 1 1 43.41 -139.39 139.39 o
8 1 1 64.30 -45.23 381.23 o
0 2 1 1613.71 1488.93 42.46 o
1 2 1 3151.39 2984.32 32.31 o
2 2 1 87.11 116.31 11.08 o
3 2 1 671.21 681.23 18.46 o
4 2 1 3325.28 3387.71 30.46 o
5 2 1 680.60 684.00 31.38 o
6 2 1 2820.48 2908.63 72.92 o
7 2 1 2344.09 2307.70 154.15 o
8 2 1 263.50 799.39 422.77 o
0 3 1 24.41 7.38 17.54 o
1 3 1 174.23 167.08 14.77 o
2 3 1 10675.78 10632.98 58.15 o
3 3 1 2323.39 2256.93 27.69 o
4 3 1 7997.44 7861.88 51.69 o
5 3 1 330.35 333.23 37.85 o
6 3 1 283.61 282.46 74.77 o
7 3 1 84.21 27.69 175.39 o
8 3 1 644.02 797.54 605.54 o
0 4 1 345.51 323.08 24.00 o
1 4 1 7334.64 7104.96 54.46 o
2 4 1 2807.04 2808.01 38.77 o
3 4 1 496.90 469.85 24.92 o
4 4 1 1559.91 1580.32 36.92 o
5 4 1 2769.53 2745.24 53.54 o
6 4 1 1043.57 1036.62 88.62 o
7 4 1 1576.60 1862.78 219.69 o
8 4 1 207.73 325.85 621.23 o
0 5 1 5.38 -20.31 35.08 o
1 5 1 326.04 305.54 29.54 o
2 5 1 4349.55 4310.79 47.08 o
3 5 1 4350.99 4146.48 43.38 o
4 5 1 705.85 705.23 40.62 o
5 5 1 73.65 55.38 56.31 o
6 5 1 131.41 149.54 108.00 o
7 5 1 256.64 60.00 242.77 o
0 6 1 3005.40 2984.32 60.92 o
1 6 1 668.85 642.46 36.92 o
2 6 1 7387.65 7532.34 62.77 o
3 6 1 20.14 34.15 37.85 o
4 6 1 197.14 194.77 46.15 o
5 6 1 289.44 344.31 70.15 o
6 6 1 3889.35 3969.25 141.23 o
7 6 1 672.53 975.70 321.23 o
1 7 1 149.87 158.77 47.08 o
2 7 1 338.11 326.77 46.15 o
3 7 1 3518.75 3558.48 54.46 o
4 7 1 1695.28 1583.08 67.38 o
5 7 1 1543.24 1509.24 100.62 o
6 7 1 469.96 315.69 169.85 o
0 8 1 797.20 901.85 84.92 o
1 8 1 1652.25 1721.55 60.00 o
2 8 1 1660.84 1779.70 60.00 o
3 8 1 128.97 268.62 69.23 o
4 8 1 156.46 147.69 93.23 o
5 8 1 629.15 596.31 151.39 o
6 8 1 950.81 958.16 255.69 o
0 9 1 560.98 984.93 118.15 o
1 9 1 707.28 684.93 82.15 o
2 9 1 285.06 350.77 87.69 o
3 9 1 997.22 902.77 107.08 o
4 9 1 307.78 432.00 145.85 o
5 9 1 1039.97 1332.01 236.31 o
0 10 1 348.79 872.31 233.54 o
1 10 1 332.37 426.46 128.31 o
2 10 1 36.56 -96.00 137.54 o
3 10 1 917.12 1238.78 176.31 o
4 10 1 1746.62 1524.93 242.77 o
0 11 1 658.99 691.39 426.46 o
1 11 1 57.45 274.16 211.39 o
2 11 1 751.74 1094.77 234.46 o
0 12 1 663.31 1168.62 619.39 o
1 0 2 731.24 739.39 14.77 o
3 0 2 71.53 49.85 18.46 o
5 0 2 373.01 361.85 44.31 o
7 0 2 437.55 577.85 130.15 o
0 1 2 1385.43 1545.24 84.92 o
1 1 2 476.89 480.00 6.46 o
2 1 2 1177.58 1226.78 15.69 o
3 1 2 5717.80 5925.26 46.15 o
4 1 2 3542.36 3618.48 36.92 o
5 1 2 9083.91 9485.59 64.62 o
6 1 2 789.63 854.77 55.38 o
7 1 2 892.83 857.54 120.92 o
8 1 2 1477.57 1524.93 298.16 o
1 2 2 1210.34 1209.24 16.62 o
3 2 2 1163.28 1154.77 19.38 o
5 2 2 1491.90 1445.55 36.92 o
7 2 2 1336.84 1554.47 123.69 o
0 3 2 24.82 58.15 14.77 o
1 3 2 1001.47 1008.00 17.54 o
2 3 2 1105.51 1044.93 21.23 o
3 3 2 2042.99 2046.47 26.77 o
4 3 2 3813.54 3752.33 39.69 o
5 3 2 3015.33 3144.94 47.08 o
6 3 2 3154.02 3104.32 81.23 o
7 3 2 45.92 153.23 156.00 o
8 3 2 441.17 336.00 361.85 o
1 4 2 12984.68 12464.37 72.00 o
3 4 2 80.46 103.39 24.92 o
5 4 2 71.78 -48.00 48.00 o
7 4 2 1504.52 1605.24 178.15 o
0 5 2 3513.86 3664.63 56.31 o
1 5 2 233.88 213.23 27.69 o
2 5 2 609.03 567.70 31.38 o
3 5 2 1565.01 1496.32 35.08 o
4 5 2 616.82 555.70 41.54 o
5 5 2 1911.89 1872.93 63.69 o
6 5 2 1430.62 1269.24 115.39 o
7 5 2 1717.99 1969.86 233.54 o
1 6 2 3183.46 3109.86 43.38 o
3 6 2 1349.01 1332.01 41.54 o
5 6 2 444.84 329.54 77.54 o
7 6 2 42.49 -151.39 297.23 o
0 7 2 4777.76 5016.02 191.08 o
1 7 2 1218.71 1165.85 48.92 o
2 7 2 335.75 374.77 46.15 o
3 7 2 2446.85 2368.63 52.62 o
4 7 2 568.45 608.31 65.54 o
5 7 2 1215.75 1107.70 105.23 o
6 7 2 236.14 405.23 189.23 o
1 8 2 1019.44 1063.39 59.08 o
3 8 2 881.16 764.31 70.15 o
5 8 2 1061.71 1068.93 154.15 o
0 9 2 1131.33 1046.77 112.62 o
1 9 2 318.54 168.00 82.15 o
2 9 2 39.83 77.54 85.85 o
3 9 2 1982.53 2052.01 111.69 o
4 9 2 5326.06 5325.26 156.92 o
5 9 2 181.61 160.62 238.16 o
1 10 2 68.84 -128.31 128.31 o
3 10 2 389.80 505.85 171.69 o
1 11 2 75.51 101.54 208.62 o
2 11 2 94.73 -39.69 243.69 o
3 11 2 142.13 -183.69 298.16 o
1 0 3 3554.45 3604.63 53.54 o
2 0 3 130.33 161.54 19.38 o
4 0 3 11586.37 11508.98 93.23 o
5 0 3 4277.99 4013.56 69.23 o
7 0 3 498.79 766.16 125.54 o
8 0 3 936.51 1091.08 271.39 o
0 1 3 69.61 67.38 6.46 o
1 1 3 3716.35 3597.25 28.62 o
2 1 3 2882.50 3020.32 40.62 o
3 1 3 130.27 124.62 14.77 o
4 1 3 1346.75 1353.24 30.46 o
5 1 3 557.78 605.54 35.08 o
6 1 3 543.57 505.85 49.85 o
7 1 3 974.41 963.70 92.31 o
8 1 3 954.81 885.24 214.15 o
0 2 3 527.03 555.70 17.54 o
1 2 3 5309.41 5175.72 32.31 o
2 2 3 1311.83 1395.70 19.38 o
3 2 3 3156.37 3103.40 29.54 o
4 2 3 764.18 789.23 25.85 o
5 2 3 1873.81 1867.39 40.62 o
6 2 3 1107.80 1127.08 59.08 o
7 2 3 2076.67 2000.32 115.39 o
8 2 3 560.06 1007.08 226.15 o
1 3 3 4050.76 3974.79 39.69 o
2 3 3 3122.02 3208.63 35.08 o
4 3 3 370.13 336.00 29.54 o
5 3 3 1946.97 1918.16 46.15 o
7 3 3 1322.20 1433.55 132.92 o
8 3 3 1369.19 1469.55 326.77 o
0 4 3 47.23 41.54 32.31 o
1 4 3 368.44 372.00 23.08 o
2 4 3 3304.74 3312.94 37.85 o
3 4 3 605.39 582.46 27.69 o
4 4 3 295.54 345.23 36.92 o
5 4 3 952.19 948.00 53.54 o
6 4 3 115.22 193.85 91.39 o
7 4 3 4584.04 4723.41 191.08 o
8 4 3 849.82 636.00 381.23 o
0 5 3 63.50 83.08 36.00 o
1 5 3 3470.75 3428.32 40.62 o
2 5 3 1400.42 1488.93 35.08 o
3 5 3 187.91 142.15 33.23 o
4 5 3 222.00 224.31 46.15 o
5 5 3 214.59 195.69 66.46 o
6 5 3 3561.38 3541.86 132.00 o
7 5 3 2104.08 2103.70 235.39 o
1 6 3 1424.02 1426.16 40.62 o
2 6 3 272.53 318.46 37.85 o
4 6 3 90.22 125.54 51.69 o
5 6 3 863.57 830.77 88.62 o
7 6 3 974.43 611.08 305.54 o
1 7 3 767.08 752.31 48.00 o
2 7 3 447.92 435.69 48.00 o
3 7 3 394.51 352.62 49.85 o
4 7 3 822.05 789.23 69.23 o
5 7 3 1878.15 1666.16 112.62 o
6 7 3 1313.25 1432.62 210.46 o
1 8 3 225.62 216.92 57.23 o
3 8 3 72.07 11.08 71.08 o
4 8 3 2398.47 2368.63 104.31 o
5 8 3 35.61 -165.23 165.23 o
6 8 3 175.72 281.54 260.31 o
1 9 3 244.55 174.46 82.15 o
2 9 3 739.88 768.00 92.31 o
4 9 3 1429.54 1400.31 149.54 o
5 9 3 562.49 1013.54 251.08 o
1 10 3 2236.98 2354.78 133.85 o
2 10 3 135.06 271.39 143.08 o
3 10 3 809.07 652.62 177.23 o
4 10 3 662.87 776.31 245.54 o
1 11 3 90.48 329.54 216.92 o
2 11 3 1889.45 1951.39 247.39 o
3 11 3 469.98 933.24 307.39 o
1 0 4 592.36 575.08 12.92 o
3 0 4 4643.85 4677.25 46.15 o
5 0 4 134.00 68.31 47.08 o
7 0 4 101.71 9.23 122.77 o
0 1 4 856.11 874.16 19.38 o
1 1 4 178.12 187.39 7.38 o
2 1 4 520.69 528.93 12.00 o
3 1 4 118.93 148.62 15.69 o
4 1 4 9365.81 9463.43 85.85 o
5 1 4 832.33 870.47 37.85 o
6 1 4 92.74 19.38 50.77 o
7 1 4 1433.58 1436.31 95.08 o
8 1 4 127.72 37.85 195.69 o
1 2 4 82.81 91.39 10.15 o
3 2 4 1732.70 1742.78 23.08 o
5 2 4 1862.95 1775.09 42.46 o
7 2 4 646.43 690.46 110.77 o
0 3 4 917.52 1021.85 35.08 o
1 3 4 1895.79 1837.86 27.69 o
2 3 4 536.60 538.16 19.38 o
3 3 4 578.45 554.77 24.00 o
4 3 4 1430.40 1412.31 36.92 o
5 3 4 250.72 232.62 43.38 o
6 3 4 1541.90 1617.24 76.62 o
7 3 4 820.01 977.54 147.69 o
8 3 4 1058.80 1728.93 289.85 o
1 4 4 770.61 804.00 23.08 o
3 4 4 2682.36 2581.86 37.85 o
5 4 4 908.49 831.70 55.38 o
7 4 4 192.49 97.85 183.69 o
0 5 4 19.32 6.46 36.92 o
1 5 4 1406.71 1412.31 32.31 o
2 5 4 3495.29 3400.63 41.54 o
3 5 4 2057.74 1997.55 39.69 o
4 5 4 3136.52 3110.78 60.00 o
5 5 4 751.67 770.77 70.15 o
6 5 4 1251.80 1302.47 128.31 o
7 5 4 421.81 585.23 230.77 o
1 6 4 387.28 381.23 39.69 o
3 6 4 1390.78 1489.85 47.08 o
5 6 4 219.78 253.85 92.31 o
7 6 4 1330.18 1520.32 340.62 o
0 7 4 354.26 554.77 70.15 o
1 7 4 733.22 756.93 48.00 o
2 7 4 1939.50 1887.70 50.77 o
3 7 4 1543.54 1563.70 55.38 o
4 7 4 689.32 615.70 74.77 o
5 7 4 603.50 725.54 117.23 o
6 7 4 220.36 127.39 224.31 o
1 8 4 1038.60 1119.70 59.08 o
3 8 4 76.92 193.85 74.77 o
5 8 4 1796.31 1899.70 172.62 o
0 9 4 1015.04 1328.31 128.31 o
1 9 4 215.38 213.23 83.08 o
2 9 4 191.12 216.92 94.15 o
3 9 4 911.29 821.54 115.39 o
4 9 4 3.72 -156.00 156.00 o
5 9 4 1384.16 976.62 253.85 o
1 10 4 2387.54 2229.24 132.92 o
3 10 4 345.59 31.38 184.62 o
0 11 4 5764.24 6966.50 369.23 o
1 11 4 581.43 426.46 217.85 o
2 11 4 80.02 -133.85 249.23 o
3 11 4 28.07 -87.69 311.08 o
1 0 5 2149.71 2069.55 62.77 o
3 0 5 619.80 601.85 26.77 o
4 0 5 2451.19 2448.94 57.23 o
6 0 5 19.79 -66.46 66.46 o
7 0 5 71.48 29.54 127.39 o
8 0 5 773.39 1384.62 275.08 o
0 1 5 1023.11 1085.54 23.08 o
1 1 5 1301.86 1373.55 15.69 o
2 1 5 441.97 426.46 12.00 o
3 1 5 223.05 229.85 18.46 o
4 1 5 10682.35 10669.90 83.08 o
5 1 5 905.75 931.39 41.54 o
6 1 5 897.04 781.85 54.46 o
7 1 5 615.44 600.00 97.85 o
8 1 5 755.42 882.47 196.62 o
0 2 5 129.45 157.85 16.62 o
1 2 5 1138.52 1206.47 20.31 o
2 2 5 687.23 732.93 17.54 o
3 2 5 1830.13 1854.47 27.69 o
4 2 5 1518.69 1521.24 37.85 o
5 2 5 1973.61 1890.47 46.15 o
6 2 5 91.09 130.15 58.15 o
7 2 5 360.70 386.77 116.31 o
8 2 5 115.69 329.54 249.23 o
0 3 5 82.98 112.62 25.85 o
1 3 5 699.84 700.62 19.38 o
2 3 5 430.45 362.77 19.38 o
3 3 5 266.26 263.08 24.92 o
4 3 5 1419.86 1391.08 40.62 o
5 3 5 1188.58 1141.85 48.92 o
6 3 5 1774.95 1739.09 78.46 o
7 3 5 585.85 576.00 146.77 o
8 3 5 215.78 145.85 288.92 o
0 4 5 957.26 997.85 40.62 o
1 4 5 1627.57 1632.93 28.62 o
3 4 5 6635.06 6526.19 60.00 o
4 4 5 180.52 183.69 46.15 o
5 4 5 1523.60 1413.24 60.00 o
6 4 5 450.44 671.08 96.92 o
7 4 5 655.75 635.08 193.85 o
8 4 5 91.58 188.31 464.31 o
1 5 5 2286.37 2268.01 36.92 o
2 5 5 3579.24 3593.56 45.23 o
3 5 5 1457.87 1370.78 42.46 o
4 5 5 1144.88 1154.77 59.08 o
6 5 5 159.16 39.69 126.46 o
7 5 5 862.00 836.31 248.31 o
0 6 5 734.58 846.47 55.38 o
1 6 5 5898.70 6042.49 59.08 o
2 6 5 7591.78 8035.42 65.54 o
3 6 5 1131.33 1051.39 49.85 o
4 6 5 382.42 304.62 63.69 o
5 6 5 409.91 463.39 100.62 o
6 6 5 945.30 959.08 177.23 o
7 6 5 205.89 345.23 337.85 o
1 7 5 1567.49 1618.16 50.77 o
2 7 5 1666.60 1690.16 52.62 o
3 7 5 1914.73 1965.24 60.92 o
4 7 5 471.17 533.54 84.00 o
5 7 5 1762.87 1654.16 133.85 o
6 7 5 567.32 732.93 241.85 o
0 8 5 60.53 148.62 96.00 o
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3 9 5 2175.95 2272.63 120.92 o
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5 1 6 1322.62 1258.16 46.15 o
6 1 6 781.44 765.23 56.31 o
7 1 6 340.47 214.15 103.39 o
8 1 6 614.44 232.62 200.31 o
1 2 6 3285.39 3181.86 32.31 o
3 2 6 1375.68 1343.08 28.62 o
5 2 6 657.91 609.23 44.31 o
7 2 6 3206.90 3121.86 126.46 o
1 3 6 161.61 186.46 19.38 o
2 3 6 88.66 84.00 19.38 o
4 3 6 1195.78 1246.16 43.38 o
5 3 6 438.25 382.16 48.92 o
7 3 6 2026.48 1953.24 153.23 o
8 3 6 1121.49 1175.08 296.31 o
1 4 6 421.13 388.62 25.85 o
3 4 6 1934.32 1825.86 45.23 o
5 4 6 453.71 495.69 60.00 o
7 4 6 1627.45 1691.09 199.39 o
0 5 6 200.14 216.00 45.23 o
1 5 6 631.76 623.08 32.31 o
2 5 6 978.63 978.47 36.92 o
3 5 6 1135.34 1064.31 46.15 o
4 5 6 407.24 348.92 61.85 o
5 5 6 658.68 777.23 82.15 o
6 5 6 1892.18 1996.63 133.85 o
7 5 6 918.41 1128.93 249.23 o
1 6 6 1412.41 1421.55 43.38 o
5 6 6 1144.06 1156.62 111.69 o
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0 7 6 3218.10 3373.86 80.31 o
1 7 6 2725.78 2695.40 53.54 o
2 7 6 3105.47 3110.78 56.31 o
3 7 6 387.11 439.39 63.69 o
4 7 6 1575.35 1728.93 96.92 o
5 7 6 8.20 32.31 145.85 o
6 7 6 615.81 1054.16 247.39 o
1 8 6 1370.40 1263.70 60.92 o
3 8 6 333.18 240.92 87.69 o
5 8 6 92.97 -195.69 197.54 o
1 9 6 228.42 181.85 92.31 o
2 9 6 174.28 240.00 102.46 o
4 9 6 148.87 70.15 181.85 o
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