#------------------------------------------------------------------------------
#$Date: 2019-05-17 13:38:46 +0300 (Fri, 17 May 2019) $
#$Revision: 215244 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021624.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_2021624
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.7005
_cell_length_b                   9.2774
_cell_length_c                   12.6853
_exptl_crystal_F_000             544.00
_reflns_d_resolution_high        0.7674
_cod_data_source_file            ku3242Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' sh4074_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            178.27
_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 30965.39 31464.52 1108.01 o
4 0 0 750.42 787.09 59.44 o
6 0 0 29.85 -14.57 52.01 o
8 0 0 4441.31 4624.40 331.54 o
10 0 0 2896.25 2964.36 307.36 o
1 1 0 7.25 7.95 9.09 o
2 1 0 10883.61 10691.81 275.77 o
3 1 0 1525.25 1640.82 59.60 o
4 1 0 2.88 30.21 22.77 o
5 1 0 2096.05 2115.92 115.12 o
6 1 0 5824.75 5937.27 349.43 o
7 1 0 4494.59 4361.77 217.80 o
8 1 0 1567.80 1695.96 143.59 o
9 1 0 1290.12 1333.05 139.67 o
10 1 0 76.66 72.54 104.67 o
0 2 0 3968.35 4021.95 166.04 o
1 2 0 31780.09 32280.00 809.81 o
2 2 0 3648.80 3638.02 109.30 o
3 2 0 723.72 758.76 53.11 o
4 2 0 11267.46 10812.83 340.86 o
5 2 0 1179.77 1275.89 81.05 o
6 2 0 4257.28 4215.72 228.49 o
7 2 0 380.85 294.78 98.38 o
8 2 0 381.28 405.59 81.70 o
9 2 0 3301.11 3254.29 213.87 o
1 3 0 3799.84 3929.63 123.20 o
2 3 0 1199.26 1205.36 60.28 o
3 3 0 3667.01 3678.27 183.34 o
4 3 0 226.30 260.72 44.75 o
5 3 0 286.45 283.88 46.42 o
6 3 0 1965.90 1881.11 107.16 o
7 3 0 1277.13 1210.24 174.20 o
8 3 0 640.21 813.14 159.99 o
9 3 0 385.84 673.69 159.66 o
0 4 0 8695.35 8994.43 516.02 o
1 4 0 158.85 206.37 41.94 o
2 4 0 223.94 195.32 33.63 o
3 4 0 9460.81 9500.27 312.15 o
4 4 0 10944.84 11013.30 358.85 o
5 4 0 13158.11 12910.81 418.27 o
6 4 0 3342.23 3239.61 178.51 o
7 4 0 1724.60 1485.84 198.71 o
8 4 0 20.24 162.97 100.37 o
9 4 0 169.42 372.95 128.85 o
1 5 0 151.34 176.96 44.23 o
2 5 0 10010.77 10153.87 293.65 o
3 5 0 36.27 9.59 28.55 o
4 5 0 2035.37 1940.36 113.70 o
5 5 0 610.56 653.11 71.83 o
6 5 0 482.58 393.16 118.59 o
7 5 0 249.48 271.59 115.94 o
8 5 0 70.16 62.94 101.03 o
9 5 0 3.82 -95.40 95.40 o
0 6 0 3982.01 4149.02 216.80 o
1 6 0 3236.42 3137.95 149.82 o
2 6 0 474.16 445.03 62.21 o
3 6 0 5923.97 6239.70 207.72 o
4 6 0 3519.38 3550.24 196.95 o
5 6 0 6478.87 6427.90 303.87 o
6 6 0 1285.05 998.61 172.55 o
7 6 0 1502.23 1238.40 210.31 o
8 6 0 501.21 338.83 143.76 o
1 7 0 1611.05 1662.15 240.32 o
2 7 0 18.97 40.30 44.87 o
3 7 0 1062.01 1036.99 96.61 o
4 7 0 412.88 482.03 92.03 o
5 7 0 159.64 69.90 88.61 o
6 7 0 2409.28 2196.93 278.55 o
7 7 0 385.31 363.01 149.72 o
8 7 0 946.26 1025.77 221.57 o
0 8 0 2278.61 2234.22 188.30 o
1 8 0 11599.63 12085.25 423.78 o
2 8 0 1534.02 1629.57 128.86 o
3 8 0 113.99 122.10 60.43 o
4 8 0 1776.14 1954.38 292.46 o
5 8 0 129.90 62.61 109.64 o
6 8 0 352.12 451.79 170.23 o
7 8 0 794.63 997.95 230.18 o
1 9 0 420.71 465.79 87.92 o
2 9 0 565.33 563.53 90.75 o
3 9 0 732.19 617.13 119.71 o
4 9 0 20.49 7.73 77.10 o
5 9 0 1091.69 1128.46 231.18 o
6 9 0 740.61 796.91 191.10 o
0 10 0 7973.80 9207.92 437.13 o
1 10 0 63.19 3.50 50.20 o
2 10 0 2284.93 2516.74 307.79 o
3 10 0 398.87 231.28 99.28 o
4 10 0 20.90 -65.92 109.31 o
5 10 0 887.86 977.08 227.53 o
1 11 0 4.30 -6.40 90.16 o
2 11 0 558.18 440.18 125.16 o
3 11 0 1.04 5.40 109.64 o
4 11 0 16.89 -19.87 126.54 o
0 12 0 19.14 45.05 148.07 o
1 12 0 435.94 670.22 203.19 o
1 0 1 278.88 293.23 28.67 o
2 0 1 885.78 855.17 41.67 o
3 0 1 8387.33 8301.09 258.17 o
4 0 1 383.37 440.51 34.32 o
5 0 1 11394.91 10944.69 297.32 o
6 0 1 1582.08 1519.40 88.71 o
7 0 1 198.16 181.45 58.53 o
8 0 1 726.02 673.30 91.56 o
9 0 1 311.66 290.90 79.85 o
10 0 1 63.18 103.36 76.27 o
-9 1 1 1076.64 1325.75 136.65 o
-8 1 1 542.20 509.64 136.29 o
-7 1 1 5052.73 5400.49 253.47 o
-6 1 1 400.26 425.62 87.12 o
-5 1 1 4275.18 4002.93 189.58 o
-4 1 1 1048.10 1108.25 49.76 o
-3 1 1 12215.75 12132.07 280.45 o
-2 1 1 8045.38 7803.59 180.80 o
-1 1 1 4156.09 4373.77 118.67 o
0 1 1 578.32 613.52 19.30 o
1 1 1 5899.76 5891.05 135.85 o
2 1 1 7384.42 7475.40 179.82 o
3 1 1 11794.55 11804.21 362.49 o
4 1 1 938.04 992.72 110.33 o
5 1 1 4456.20 4570.67 156.63 o
6 1 1 336.42 389.31 64.87 o
7 1 1 5301.62 5375.26 252.20 o
8 1 1 564.86 552.80 88.97 o
9 1 1 1035.10 997.48 121.38 o
-9 2 1 959.49 1225.36 166.60 o
-8 2 1 828.40 1016.75 257.18 o
-7 2 1 1024.49 1173.47 161.98 o
-6 2 1 1444.48 1498.14 126.31 o
-5 2 1 285.30 357.49 46.74 o
-4 2 1 10885.13 10980.13 353.10 o
-3 2 1 996.47 989.01 55.70 o
-2 2 1 2101.83 2069.09 82.82 o
-1 2 1 8230.45 8529.44 222.07 o
0 2 1 2391.97 2432.28 77.65 o
1 2 1 7716.85 8116.25 198.21 o
2 2 1 2198.13 2170.21 66.33 o
3 2 1 854.27 876.35 60.66 o
4 2 1 11902.37 11790.12 354.99 o
5 2 1 445.71 525.24 67.02 o
6 2 1 1678.57 1814.32 128.73 o
7 2 1 1212.94 1272.52 177.18 o
8 2 1 833.58 902.43 126.52 o
9 2 1 1069.72 1043.00 126.72 o
-9 3 1 250.23 268.59 84.70 o
-8 3 1 2095.73 2395.67 252.38 o
-7 3 1 263.28 388.52 108.65 o
-6 3 1 6196.81 6369.20 294.12 o
-5 3 1 1527.08 1569.09 90.02 o
-4 3 1 1286.65 1252.65 76.13 o
-3 3 1 4225.01 4002.92 143.33 o
-2 3 1 13853.16 14021.71 422.10 o
-1 3 1 8418.16 8425.98 264.24 o
0 3 1 8155.77 8246.90 262.87 o
1 3 1 8117.21 8219.65 230.35 o
2 3 1 13557.27 13569.05 366.17 o
3 3 1 3916.58 3701.18 145.34 o
4 3 1 1372.64 1422.83 130.05 o
5 3 1 1759.00 1742.76 99.55 o
6 3 1 6322.40 6386.03 238.27 o
7 3 1 253.91 265.63 107.99 o
8 3 1 2038.74 1933.95 251.38 o
9 3 1 254.13 273.58 125.54 o
-9 4 1 1567.44 1649.11 232.17 o
-8 4 1 1997.14 2132.37 245.09 o
-7 4 1 869.44 993.64 162.31 o
-6 4 1 97.81 138.79 86.46 o
-5 4 1 572.33 572.62 60.05 o
-4 4 1 217.86 270.28 45.18 o
-3 4 1 1870.84 1906.55 102.70 o
-2 4 1 3446.95 3485.82 149.67 o
-1 4 1 4126.59 4128.56 153.59 o
0 4 1 15320.86 15074.03 465.87 o
1 4 1 4062.63 3924.42 163.06 o
2 4 1 3719.85 3558.20 121.85 o
3 4 1 1968.69 2054.71 89.54 o
4 4 1 141.61 202.64 43.47 o
5 4 1 618.16 535.51 64.68 o
6 4 1 85.20 78.38 51.21 o
7 4 1 811.11 1050.95 180.16 o
8 4 1 2098.93 2166.45 265.96 o
9 4 1 1540.22 1928.65 268.61 o
-9 5 1 286.38 480.27 162.31 o
-8 5 1 82.86 228.53 119.25 o
-7 5 1 3448.03 3602.27 311.34 o
-6 5 1 1489.06 1263.24 181.49 o
-5 5 1 1592.49 1740.85 108.30 o
-4 5 1 4690.63 4876.74 188.03 o
-3 5 1 3617.99 3656.83 151.31 o
-2 5 1 7170.11 7002.34 270.70 o
-1 5 1 2413.12 2408.77 118.81 o
0 5 1 4357.57 4504.12 176.00 o
1 5 1 2685.48 2826.29 127.34 o
2 5 1 7481.62 7076.99 217.47 o
3 5 1 3237.25 3333.09 129.34 o
4 5 1 4607.21 4505.28 187.86 o
5 5 1 1769.85 1768.21 186.39 o
6 5 1 1554.65 1701.52 142.50 o
7 5 1 3520.63 3630.76 316.97 o
8 5 1 153.94 114.28 118.25 o
9 5 1 272.15 301.40 146.74 o
-8 6 1 972.20 1200.30 216.60 o
-7 6 1 707.16 650.50 158.34 o
-6 6 1 567.13 507.40 134.15 o
-5 6 1 1173.76 1223.36 118.96 o
-4 6 1 1102.73 1062.94 90.44 o
-3 6 1 818.91 808.91 82.27 o
-2 6 1 2553.27 2499.91 126.17 o
-1 6 1 3198.20 3425.50 166.73 o
0 6 1 6200.47 6577.31 212.50 o
1 6 1 2723.35 2787.93 144.62 o
2 6 1 2268.64 2258.08 140.86 o
3 6 1 1076.35 1134.53 112.49 o
4 6 1 972.15 870.06 87.34 o
5 6 1 1277.65 1233.15 128.74 o
6 6 1 489.97 309.02 120.57 o
7 6 1 677.37 707.81 179.17 o
8 6 1 1012.76 1131.44 220.58 o
-8 7 1 1002.79 970.12 215.94 o
-7 7 1 196.20 134.82 127.53 o
-6 7 1 2183.47 2339.69 282.52 o
-5 7 1 290.64 494.19 144.42 o
-4 7 1 1356.74 1557.09 144.47 o
-3 7 1 2132.44 2092.89 217.48 o
-2 7 1 4381.88 4296.59 189.66 o
-1 7 1 1287.40 1253.45 119.08 o
0 7 1 1917.31 2370.50 122.54 o
1 7 1 1272.45 1186.11 106.05 o
2 7 1 4354.59 4479.29 247.31 o
3 7 1 2127.93 2213.76 178.72 o
4 7 1 1317.05 1129.45 90.91 o
5 7 1 305.00 284.28 85.02 o
6 7 1 2219.77 1731.92 253.04 o
7 7 1 194.24 261.65 138.13 o
8 7 1 978.33 963.50 218.26 o
-7 8 1 564.04 496.17 163.97 o
-6 8 1 991.05 1160.89 217.60 o
-5 8 1 645.63 751.53 174.20 o
-4 8 1 4063.52 4159.57 330.88 o
-3 8 1 469.29 421.76 74.74 o
-2 8 1 451.67 600.46 85.25 o
-1 8 1 587.09 570.61 78.41 o
0 8 1 252.41 288.29 55.08 o
1 8 1 489.27 581.53 68.69 o
2 8 1 432.18 378.66 73.68 o
3 8 1 380.37 405.17 76.97 o
4 8 1 3954.84 4047.66 248.38 o
5 8 1 590.38 735.34 182.67 o
6 8 1 1123.52 831.99 193.41 o
7 8 1 575.36 567.36 176.52 o
-6 9 1 318.58 464.71 175.86 o
-5 9 1 236.04 204.68 135.81 o
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2 9 1 2722.65 2634.82 176.80 o
3 9 1 968.51 916.80 136.03 o
4 9 1 680.17 688.64 126.89 o
5 9 1 255.15 24.84 119.58 o
6 9 1 311.73 283.51 149.06 o
-5 10 1 1817.26 2095.60 322.27 o
-4 10 1 80.56 -100.70 100.70 o
-3 10 1 2011.28 2287.74 222.30 o
-2 10 1 186.74 43.89 80.80 o
-1 10 1 143.33 190.46 70.94 o
0 10 1 584.16 540.28 91.37 o
1 10 1 118.81 33.69 60.87 o
2 10 1 168.64 210.41 72.02 o
3 10 1 2295.60 2319.95 241.94 o
4 10 1 84.52 -21.08 80.71 o
5 10 1 2056.17 2816.95 363.68 o
-4 11 1 77.16 -14.57 130.18 o
-3 11 1 1571.37 1797.18 302.06 o
-2 11 1 46.23 47.49 89.92 o
-1 11 1 1900.73 1634.95 198.12 o
0 11 1 1.52 -67.62 88.33 o
1 11 1 1916.71 2185.56 590.07 o
2 11 1 52.72 -26.66 129.19 o
3 11 1 1540.74 1635.53 271.26 o
4 11 1 94.07 67.24 143.43 o
0 12 1 62.16 129.96 104.64 o
0 0 2 171.82 142.95 16.25 o
1 0 2 96.67 173.30 16.72 o
2 0 2 2268.35 2281.48 106.87 o
3 0 2 6684.73 6684.80 211.43 o
4 0 2 7037.76 6723.60 188.13 o
5 0 2 398.29 467.58 40.00 o
6 0 2 880.32 834.67 59.00 o
7 0 2 36.84 18.96 34.74 o
8 0 2 850.57 960.84 105.49 o
9 0 2 921.15 1112.79 130.66 o
-9 1 2 493.14 314.02 128.85 o
-8 1 2 805.05 803.87 101.76 o
-7 1 2 553.53 580.88 109.46 o
-6 1 2 5648.56 5544.22 200.76 o
-5 1 2 4237.29 4181.10 133.33 o
-4 1 2 12072.38 11804.00 318.04 o
-3 1 2 4510.02 4395.05 145.87 o
-2 1 2 18083.69 18532.83 559.53 o
-1 1 2 1191.38 1225.63 36.96 o
0 1 2 915.34 1050.98 41.73 o
1 1 2 1339.61 1286.75 37.68 o
2 1 2 19454.44 19366.74 431.59 o
3 1 2 4187.66 4039.97 142.33 o
4 1 2 12176.06 12036.72 368.05 o
5 1 2 4090.50 4052.85 152.64 o
6 1 2 5245.38 5095.73 380.06 o
7 1 2 639.67 661.99 67.04 o
8 1 2 654.01 645.29 93.92 o
9 1 2 494.79 457.62 88.10 o
-9 2 2 1501.97 1427.47 214.63 o
-8 2 2 394.22 529.60 89.07 o
-7 2 2 1217.82 1152.31 150.72 o
-6 2 2 161.83 161.74 52.38 o
-5 2 2 6068.51 6103.26 180.49 o
-4 2 2 1273.67 1345.10 64.55 o
-3 2 2 4458.12 4417.66 189.64 o
-2 2 2 7639.44 7795.95 245.65 o
-1 2 2 4766.69 4542.31 181.02 o
0 2 2 5868.04 5959.06 162.20 o
1 2 2 4420.87 4394.18 115.01 o
2 2 2 7851.25 7958.91 216.75 o
3 2 2 4443.58 4375.29 153.13 o
4 2 2 1327.51 1275.40 72.01 o
5 2 2 6346.67 6500.82 218.09 o
6 2 2 130.31 134.70 52.81 o
7 2 2 1205.49 1183.08 175.20 o
8 2 2 482.14 468.86 81.96 o
9 2 2 1428.00 1616.66 151.97 o
-9 3 2 141.39 201.48 77.72 o
-8 3 2 1803.55 1590.15 202.36 o
-7 3 2 4224.54 3876.84 288.48 o
-6 3 2 155.03 235.53 63.99 o
-5 3 2 3553.06 3437.05 177.57 o
-4 3 2 76.54 82.40 33.55 o
-3 3 2 9003.12 8943.04 276.44 o
-2 3 2 5820.47 5737.73 201.62 o
-1 3 2 8538.52 8446.64 265.41 o
0 3 2 19591.22 20628.23 745.41 o
1 3 2 8365.51 8327.75 339.09 o
2 3 2 6209.63 6201.90 158.75 o
3 3 2 8506.86 8341.56 217.23 o
4 3 2 31.78 29.72 23.70 o
5 3 2 3406.47 3270.97 123.45 o
6 3 2 130.69 91.58 44.22 o
7 3 2 3907.02 3945.41 317.96 o
8 3 2 1651.34 1796.85 239.46 o
9 3 2 126.64 162.31 123.89 o
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-5 4 2 994.92 966.13 72.62 o
-4 4 2 700.33 732.85 62.96 o
-3 4 2 379.65 374.53 48.75 o
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0 4 2 1794.35 1718.16 150.94 o
1 4 2 3213.86 3143.34 113.01 o
2 4 2 423.73 453.52 44.68 o
3 4 2 424.76 408.26 45.41 o
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7 4 2 1559.56 1347.71 202.69 o
8 4 2 2244.72 2141.64 265.63 o
9 4 2 1425.27 1383.48 232.50 o
-9 5 2 1782.58 1484.18 222.90 o
-8 5 2 470.17 418.66 135.81 o
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5 5 2 347.53 251.32 55.78 o
6 5 2 2436.29 2594.19 186.22 o
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2 7 2 3918.88 4001.15 184.84 o
3 7 2 6855.83 6987.10 235.44 o
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5 7 2 3710.17 3847.79 232.14 o
6 7 2 81.24 168.24 120.90 o
7 7 2 2107.46 2230.05 299.74 o
8 7 2 456.61 521.32 173.54 o
-7 8 2 268.80 255.36 137.14 o
-6 8 2 108.04 108.98 123.89 o
-5 8 2 2647.79 2255.89 285.50 o
-4 8 2 949.54 794.39 128.13 o
-3 8 2 1354.08 1631.91 345.46 o
-2 8 2 1122.21 1029.88 149.06 o
-1 8 2 792.48 811.34 87.46 o
0 8 2 99.19 103.83 46.45 o
1 8 2 875.04 807.44 77.99 o
2 8 2 1243.14 1224.29 112.39 o
3 8 2 1417.18 1361.72 121.73 o
4 8 2 992.55 935.59 131.54 o
5 8 2 2561.00 2556.59 212.53 o
6 8 2 103.86 34.78 114.61 o
7 8 2 251.63 177.18 147.07 o
-6 9 2 1834.72 1784.92 274.24 o
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-4 9 2 2473.25 2797.77 321.61 o
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0 9 2 214.15 332.01 62.74 o
1 9 2 538.69 517.34 71.29 o
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3 9 2 2160.42 2047.31 191.35 o
4 9 2 2371.55 2293.74 576.30 o
5 9 2 1138.19 1047.63 219.58 o
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