#------------------------------------------------------------------------------ #$Date: 2019-05-25 07:29:27 +0300 (Sat, 25 May 2019) $ #$Revision: 215524 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108402.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_2108402 _cell_angle_alpha 90.000 _cell_angle_beta 117.163 _cell_angle_gamma 90.000 _cell_length_a 18.1075 _cell_length_b 14.1664 _cell_length_c 18.5436 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file bm5110Isup3.hkl _cod_data_source_block I _shelx_title ' PR3R' _shelx_refln_list_code 4 _shelx_f_calc_maximum 629.57 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 10135.75 10652.31 249.56 o 4 0 0 170.18 188.25 8.30 o 6 0 0 20220.02 20811.37 551.00 o 8 0 0 15158.17 17917.12 675.70 o 10 0 0 304.36 297.72 23.64 o 12 0 0 59.17 76.43 7.13 o 14 0 0 78.89 82.29 7.82 o 16 0 0 1271.60 1281.77 53.75 o 18 0 0 1136.33 1072.20 61.70 o 1 1 0 23664.74 22608.43 507.16 o 3 1 0 7697.25 8098.70 191.89 o 5 1 0 1711.31 1669.35 34.66 o 7 1 0 2921.83 2966.97 85.44 o 9 1 0 17059.27 19652.39 524.83 o 11 1 0 14094.69 15202.13 464.29 o 13 1 0 1160.20 1186.01 40.87 o 15 1 0 115.31 122.06 7.76 o 17 1 0 217.14 238.34 9.66 o 19 1 0 336.28 296.63 20.35 o 0 2 0 69402.48 67962.38 2514.57 o 2 2 0 14295.62 14816.43 294.81 o 4 2 0 620.50 741.26 19.26 o 6 2 0 314.90 391.01 12.15 o 8 2 0 652.46 857.95 43.39 o 10 2 0 6538.42 6530.11 156.54 o 12 2 0 3405.81 3317.96 105.75 o 14 2 0 6.49 8.80 3.03 o 16 2 0 1242.06 1330.03 56.06 o 18 2 0 480.36 554.44 20.50 o 1 3 0 31486.92 31114.43 664.13 o 3 3 0 1.07 10.01 1.41 o 5 3 0 73.39 105.32 8.88 o 7 3 0 4766.09 5159.47 170.33 o 9 3 0 1839.31 1919.04 70.35 o 11 3 0 6132.10 5862.01 210.78 o 13 3 0 2024.23 2161.69 71.43 o 15 3 0 434.48 503.22 25.43 o 17 3 0 414.29 489.74 23.74 o 0 4 0 29402.68 31105.97 943.26 o 2 4 0 1364.69 1749.10 37.59 o 4 4 0 10331.80 11111.59 209.10 o 6 4 0 2867.90 3161.40 80.45 o 8 4 0 912.36 1098.71 53.48 o 10 4 0 26.04 50.61 5.41 o 12 4 0 500.25 549.39 26.98 o 14 4 0 9.74 13.41 4.45 o 16 4 0 9.57 8.89 3.86 o 18 4 0 120.09 123.59 5.85 o 1 5 0 222.18 201.73 7.26 o 3 5 0 39.13 52.76 3.54 o 5 5 0 1134.42 1281.52 39.73 o 7 5 0 309.72 453.88 22.83 o 9 5 0 105.54 62.76 6.46 o 11 5 0 120.51 85.01 23.91 o 13 5 0 1767.18 1777.40 61.41 o 15 5 0 279.47 312.38 17.92 o 17 5 0 25.95 24.12 3.48 o 0 6 0 4494.01 4418.82 139.14 o 2 6 0 163.15 256.28 8.43 o 4 6 0 123.82 158.63 10.36 o 6 6 0 11.01 9.48 8.24 o 8 6 0 18.95 26.87 4.53 o 10 6 0 3.48 2.91 3.20 o 12 6 0 125.65 120.91 9.48 o 14 6 0 200.87 226.58 26.81 o 16 6 0 1.00 3.25 2.49 o 1 7 0 24438.46 27087.06 639.35 o 3 7 0 385.55 594.14 31.71 o 5 7 0 1206.06 1296.82 61.20 o 7 7 0 949.36 1120.61 63.96 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106.93 o 11 11 0 960.82 994.60 52.01 o 13 11 0 252.69 241.87 10.50 o 0 12 0 10.05 10.98 5.17 o 2 12 0 263.67 259.14 14.85 o 4 12 0 31.17 18.57 5.65 o 6 12 0 217.86 187.90 14.48 o 8 12 0 51.91 41.28 6.55 o 10 12 0 466.57 476.69 36.67 o 12 12 0 121.94 110.25 11.79 o 1 13 0 341.99 338.85 18.16 o 3 13 0 323.93 318.02 34.08 o 5 13 0 54.49 67.58 6.03 o 7 13 0 69.16 63.34 17.12 o 9 13 0 70.59 50.40 18.09 o 11 13 0 37.13 15.83 11.31 o 0 14 0 14.81 58.80 9.37 o 2 14 0 0.56 1.62 4.52 o 4 14 0 25.24 25.21 4.10 o 6 14 0 0.40 0.32 3.88 o 8 14 0 2.63 -0.41 3.23 o 10 14 0 22.05 10.34 10.34 o 1 15 0 218.39 282.35 15.42 o 3 15 0 60.43 69.64 10.98 o 5 15 0 10.84 7.07 2.73 o 7 15 0 35.02 38.56 10.50 o 0 16 0 3782.13 4990.16 267.49 o 2 16 0 110.10 76.89 8.72 o 4 16 0 63.70 66.38 6.78 o 6 16 0 0.70 0.97 2.58 o -18 1 1 297.81 297.73 12.90 o -16 1 1 925.60 945.78 33.66 o -14 1 1 295.25 299.69 13.59 o -12 1 1 865.93 953.32 40.43 o -10 1 1 276.80 266.11 15.41 o -8 1 1 11219.28 12871.26 399.57 o -6 1 1 1703.00 2202.32 24.89 o -4 1 1 12553.05 12442.05 248.70 o -2 1 1 51.52 35.94 1.93 o 0 1 1 16.48 2.33 0.56 o 2 1 1 305.54 240.41 8.47 o 4 1 1 6991.44 7598.41 153.67 o 6 1 1 4896.21 5153.99 141.45 o 8 1 1 2376.24 2305.20 80.69 o 10 1 1 1419.93 1409.31 42.75 o 12 1 1 4482.10 4631.58 125.53 o 14 1 1 201.77 226.43 11.90 o 16 1 1 31.08 49.15 4.77 o 18 1 1 72.89 91.78 5.57 o -19 2 1 2.92 2.42 2.06 o -17 2 1 77.64 66.78 6.98 o -15 2 1 8.67 12.64 3.65 o -13 2 1 2727.16 2682.65 75.06 o -11 2 1 1055.14 1024.34 32.70 o -9 2 1 4140.09 4645.84 132.37 o -7 2 1 213.63 400.92 14.93 o -5 2 1 71.85 84.05 4.23 o -3 2 1 11.05 12.59 1.46 o -1 2 1 4016.95 4045.18 86.99 o 1 2 1 38928.82 35914.65 715.55 o 3 2 1 29.26 38.72 2.50 o 5 2 1 19.38 37.90 3.03 o 7 2 1 286.09 319.63 20.66 o 9 2 1 177.37 168.65 13.28 o 11 2 1 283.38 334.54 16.40 o 13 2 1 1800.34 1797.50 66.39 o 15 2 1 0.41 0.19 2.52 o 17 2 1 1.87 2.23 2.37 o -18 3 1 290.71 318.26 16.66 o -16 3 1 132.16 116.48 7.65 o -14 3 1 541.40 570.65 23.00 o -12 3 1 1649.75 1583.31 48.50 o -10 3 1 1835.80 1994.07 88.27 o -8 3 1 10807.82 11762.71 366.75 o -6 3 1 646.87 828.64 27.42 o -4 3 1 39387.55 39137.68 728.02 o -2 3 1 113.03 103.91 4.20 o 0 3 1 500.10 538.14 14.68 o 2 3 1 28198.79 27401.25 508.94 o 4 3 1 2733.66 2734.22 54.12 o 6 3 1 2628.30 2886.21 82.44 o 8 3 1 2449.23 2229.27 78.16 o 10 3 1 3.75 23.55 3.84 o 12 3 1 6868.17 6993.21 230.62 o 14 3 1 1935.99 2052.56 83.13 o 16 3 1 0.74 -2.42 3.31 o 18 3 1 72.32 76.84 4.34 o -19 4 1 151.43 161.71 6.49 o -17 4 1 4.24 7.43 3.72 o -15 4 1 2178.56 2307.58 123.12 o -13 4 1 4436.42 4402.46 145.10 o -11 4 1 46.13 50.29 5.69 o -9 4 1 21018.68 24293.47 1647.56 o -7 4 1 21624.20 23863.53 730.07 o -5 4 1 3.79 16.04 2.07 o -3 4 1 11226.97 11440.37 214.25 o -1 4 1 11818.90 12255.10 263.30 o 1 4 1 70081.12 68857.88 1364.12 o 3 4 1 49782.16 50497.96 937.62 o 5 4 1 1910.17 2597.49 66.42 o 7 4 1 45.32 65.86 7.19 o 9 4 1 6925.55 6803.42 204.42 o 11 4 1 301.79 368.63 19.17 o 13 4 1 5958.72 6479.05 194.68 o 15 4 1 758.33 867.84 39.05 o 17 4 1 40.14 50.83 4.53 o -18 5 1 366.48 415.73 16.03 o -16 5 1 276.82 290.22 16.89 o -14 5 1 989.12 996.18 56.86 o -12 5 1 2.30 4.57 3.31 o -10 5 1 266.14 327.51 17.22 o -8 5 1 912.89 994.74 41.15 o -6 5 1 427.83 694.21 53.46 o -4 5 1 907.99 971.50 24.90 o -2 5 1 282.58 306.13 9.80 o 0 5 1 1010.81 982.73 22.51 o 2 5 1 265.69 168.43 7.34 o 4 5 1 481.83 447.03 17.15 o 6 5 1 17.49 5.71 3.09 o 8 5 1 46.00 34.43 5.98 o 10 5 1 578.00 610.41 111.45 o 12 5 1 6047.01 6002.18 245.74 o 14 5 1 3.69 3.11 3.49 o 16 5 1 289.13 298.00 13.30 o -17 6 1 85.06 80.29 5.57 o -15 6 1 971.33 1016.84 83.19 o -13 6 1 191.06 158.49 11.75 o -11 6 1 1324.41 1322.18 52.75 o -9 6 1 4451.75 4056.96 412.54 o -7 6 1 2422.74 2769.45 117.96 o -5 6 1 1115.00 1625.35 72.04 o -3 6 1 1037.10 1155.45 41.15 o -1 6 1 93.69 122.49 5.26 o 1 6 1 5617.37 6025.65 115.01 o 3 6 1 17781.21 19269.91 587.45 o 5 6 1 1069.18 1570.38 100.79 o 7 6 1 257.89 271.36 30.69 o 9 6 1 3063.41 3217.29 121.52 o 11 6 1 127.98 107.91 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454.56 23.53 o 13 8 1 81.52 104.86 6.14 o 15 8 1 41.15 49.49 4.66 o -16 9 1 104.43 117.39 9.09 o -14 9 1 173.37 172.70 9.06 o -12 9 1 379.30 422.76 33.60 o -10 9 1 333.17 278.60 47.49 o -8 9 1 16.37 27.82 6.23 o -6 9 1 495.67 676.02 183.82 o -4 9 1 2671.88 2823.80 100.17 o -2 9 1 48.30 57.97 6.26 o 0 9 1 6.54 3.33 2.21 o 2 9 1 15.10 17.36 3.20 o 4 9 1 5.72 11.44 2.54 o 6 9 1 273.54 314.07 16.67 o 8 9 1 60.68 51.09 8.00 o 10 9 1 0.71 -1.46 3.41 o 12 9 1 352.07 340.05 18.73 o 14 9 1 6.09 2.54 2.53 o -15 10 1 18.76 15.17 2.72 o -13 10 1 7.15 12.51 3.64 o -11 10 1 2.98 6.96 3.52 o -9 10 1 1305.79 1341.70 53.90 o -7 10 1 457.58 451.15 25.58 o -5 10 1 12.02 65.47 27.14 o -3 10 1 497.31 475.15 24.15 o -1 10 1 2.53 7.59 2.97 o 1 10 1 173.17 161.99 10.04 o 3 10 1 152.62 191.93 11.29 o 5 10 1 733.92 707.18 76.72 o 7 10 1 494.18 473.49 27.30 o 9 10 1 54.20 30.47 5.00 o 11 10 1 467.83 538.21 25.36 o 13 10 1 43.93 44.35 4.40 o -14 11 1 467.34 481.55 18.14 o -12 11 1 0.11 -0.34 2.77 o -10 11 1 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78.92 48.44 7.28 o 8 13 1 245.44 248.15 53.63 o 10 13 1 37.70 47.49 16.48 o -11 14 1 78.75 64.93 13.57 o -9 14 1 525.30 518.54 111.94 o -7 14 1 334.49 341.33 64.77 o -5 14 1 15.78 10.78 3.30 o -3 14 1 435.95 448.72 31.34 o -1 14 1 313.80 358.98 26.81 o 1 14 1 1313.96 1495.08 86.25 o 3 14 1 504.97 572.30 42.16 o 5 14 1 52.65 44.12 6.87 o 7 14 1 150.36 175.53 18.58 o 9 14 1 43.37 40.70 14.54 o -8 15 1 199.95 220.32 15.83 o -6 15 1 27.99 43.93 6.78 o -4 15 1 58.41 77.77 10.01 o -2 15 1 10.97 15.82 7.43 o 0 15 1 39.97 67.69 6.62 o 2 15 1 888.90 1028.80 37.06 o 4 15 1 170.60 193.66 10.11 o 6 15 1 102.57 97.90 26.49 o 8 15 1 36.79 14.54 8.40 o -5 16 1 3.35 0.84 1.93 o -3 16 1 0.50 -1.62 3.55 o -1 16 1 106.11 153.49 11.95 o 1 16 1 36.49 41.67 6.46 o 3 16 1 1.17 -0.02 2.16 o 5 16 1 5.91 7.75 3.23 o -18 0 2 9.67 11.51 2.75 o -16 0 2 4910.25 4776.47 184.22 o -14 0 2 5889.53 6099.26 233.11 o -12 0 2 6843.64 7320.33 1214.99 o -10 0 2 4688.80 4465.51 189.95 o -8 0 2 3788.30 4534.33 254.89 o -6 0 2 46374.22 47265.40 1902.61 o -4 0 2 85.63 76.49 5.22 o -2 0 2 16910.04 16733.58 437.73 o 0 0 2 30689.51 30143.83 1580.36 o 2 0 2 9747.34 10447.24 319.06 o 4 0 2 22633.68 22405.81 588.96 o 6 0 2 14298.91 15729.64 838.64 o 8 0 2 4053.45 4602.18 262.32 o 10 0 2 593.90 553.14 30.21 o 12 0 2 205.23 224.26 13.71 o 14 0 2 4047.43 4099.39 158.74 o 16 0 2 3473.36 3589.41 196.41 o 18 0 2 354.71 400.50 40.87 o -19 1 2 0.81 0.42 1.73 o -17 1 2 3.47 -1.47 2.45 o -15 1 2 1155.86 1080.27 40.76 o -13 1 2 374.01 437.54 15.62 o -11 1 2 7178.60 7131.82 238.56 o -9 1 2 1033.16 1192.92 41.87 o -7 1 2 1012.52 1092.65 31.51 o -5 1 2 21681.66 21842.88 382.23 o -3 1 2 13075.08 13508.34 252.20 o -1 1 2 5076.54 4861.89 180.35 o 1 1 2 461.05 399.77 12.74 o 3 1 2 14019.26 14106.66 281.39 o 5 1 2 11627.27 12126.18 306.11 o 7 1 2 5.71 8.44 3.21 o 9 1 2 1002.69 1200.55 60.42 o 11 1 2 1334.43 1348.54 46.27 o 13 1 2 1968.31 2035.08 67.37 o 15 1 2 2393.14 2426.17 78.38 o 17 1 2 39.81 28.32 2.92 o -18 2 2 40.39 32.15 5.81 o -16 2 2 1216.80 1332.82 45.49 o -14 2 2 2143.48 2231.88 72.80 o -12 2 2 917.72 1029.49 47.97 o -10 2 2 1599.08 1872.60 69.99 o -8 2 2 15.59 9.28 2.74 o -6 2 2 48.03 44.52 3.19 o -4 2 2 69.71 95.46 8.45 o -2 2 2 9827.71 9921.94 233.98 o 0 2 2 17033.32 17749.51 541.88 o 2 2 2 22634.02 22733.03 532.09 o 4 2 2 367.03 388.79 13.58 o 6 2 2 1027.69 920.50 35.45 o 8 2 2 340.73 285.93 17.17 o 10 2 2 289.09 257.99 10.06 o 12 2 2 813.50 749.67 21.68 o 14 2 2 1932.86 1909.01 64.21 o 16 2 2 1409.22 1348.86 39.19 o 18 2 2 0.07 2.26 2.06 o -19 3 2 3.65 6.42 2.08 o -17 3 2 1168.48 1188.82 40.95 o -15 3 2 193.89 201.89 11.15 o -13 3 2 184.72 203.08 13.68 o -11 3 2 95.72 69.21 6.62 o -9 3 2 2010.32 2556.53 77.57 o -7 3 2 4983.66 4810.49 133.03 o -5 3 2 12935.73 13475.08 240.46 o -3 3 2 604.05 447.48 11.59 o -1 3 2 17588.33 17833.62 466.40 o 1 3 2 9177.72 9667.25 221.76 o 3 3 2 1884.25 1722.92 34.95 o 5 3 2 12687.24 12568.12 499.53 o 7 3 2 6572.16 6970.26 268.17 o 9 3 2 339.39 283.86 11.04 o 11 3 2 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