#------------------------------------------------------------------------------ #$Date: 2017-06-05 17:53:23 +0300 (Mon, 05 Jun 2017) $ #$Revision: 197525 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500069.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500069 _cell_angle_alpha 90.000 _cell_angle_beta 91.721 _cell_angle_gamma 90.000 _cell_length_a 15.1054 _cell_length_b 5.0745 _cell_length_c 10.7172 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file bentet2.fcf _cod_data_source_block bentet2 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 1 0 0 750.99 636.77 17.66 o 2 0 0 94.80 112.38 3.18 o 3 0 0 477.35 477.46 15.41 o 4 0 0 1859.68 1796.83 92.31 o 5 0 0 1835.99 1834.17 58.89 o 6 0 0 1204.70 1189.49 39.94 o 7 0 0 286.68 303.28 9.95 o 8 0 0 322.00 296.99 14.26 o 9 0 0 5584.31 5549.86 180.37 o 10 0 0 1663.88 1614.95 38.40 o 11 0 0 513.63 506.82 14.17 o 12 0 0 4.97 5.27 0.50 o 13 0 0 172.27 156.36 4.27 o 14 0 0 447.37 405.46 10.45 o 15 0 0 360.77 340.89 11.14 o 16 0 0 38.40 47.41 2.27 o 17 0 0 77.60 72.64 5.11 o 18 0 0 30.42 37.21 2.95 o 19 0 0 412.62 460.69 26.22 o 0 1 0 20.56 9.89 0.64 o 1 1 0 132.84 112.13 3.66 o 2 1 0 3238.66 2966.47 82.17 o 3 1 0 493.54 543.92 13.59 o 4 1 0 635.13 723.89 18.07 o 5 1 0 551.04 609.90 13.95 o 6 1 0 160.19 170.39 3.74 o 7 1 0 0.85 1.25 0.25 o 8 1 0 55.78 53.06 1.18 o 9 1 0 9.56 8.28 0.36 o 10 1 0 2.44 1.73 0.25 o 11 1 0 538.65 510.34 10.29 o 12 1 0 26.74 22.88 0.81 o 13 1 0 60.94 54.82 1.31 o 14 1 0 53.87 53.23 1.43 o 15 1 0 27.71 30.33 1.14 o 16 1 0 197.99 193.04 4.76 o 17 1 0 9.67 9.80 0.99 o 18 1 0 3.18 2.61 0.86 o 19 1 0 18.70 14.56 1.93 o 0 2 0 552.12 563.38 31.37 o 1 2 0 412.51 430.43 13.92 o 2 2 0 117.80 128.42 3.72 o 3 2 0 3.83 3.51 0.44 o 4 2 0 124.00 166.48 5.56 o 5 2 0 588.66 637.71 17.42 o 6 2 0 55.01 52.30 1.06 o 7 2 0 5.96 5.97 0.37 o 8 2 0 62.98 59.08 1.26 o 9 2 0 82.56 77.59 1.82 o 10 2 0 92.72 90.62 2.05 o 11 2 0 98.22 94.25 2.30 o 12 2 0 56.90 54.56 1.51 o 13 2 0 329.30 320.67 7.10 o 14 2 0 228.48 211.77 4.59 o 15 2 0 26.10 28.70 1.05 o 16 2 0 0.40 0.02 0.61 o 17 2 0 2.88 2.70 0.65 o 18 2 0 1.56 0.79 0.73 o 0 3 0 199.04 198.41 9.34 o 1 3 0 88.45 83.98 1.73 o 2 3 0 0.73 0.86 0.18 o 3 3 0 211.37 234.53 4.37 o 4 3 0 1429.32 1409.08 23.72 o 5 3 0 1051.80 1034.84 20.48 o 6 3 0 175.80 204.94 4.51 o 7 3 0 36.31 33.87 0.92 o 8 3 0 32.48 29.52 0.87 o 9 3 0 107.29 106.22 2.14 o 10 3 0 65.37 63.24 1.49 o 11 3 0 15.34 15.74 0.73 o 12 3 0 107.53 100.25 2.35 o 13 3 0 123.97 115.70 2.85 o 14 3 0 58.84 60.29 1.86 o 15 3 0 386.88 388.93 9.23 o 16 3 0 32.21 34.30 1.46 o 17 3 0 1.47 1.47 0.75 o 0 4 0 614.86 639.09 20.88 o 1 4 0 1269.84 1311.62 32.78 o 2 4 0 38.97 41.03 1.27 o 3 4 0 261.59 268.51 5.89 o 4 4 0 577.89 599.86 11.31 o 5 4 0 677.84 711.21 14.20 o 6 4 0 459.74 476.23 8.63 o 7 4 0 179.69 173.99 3.37 o 8 4 0 305.24 303.55 5.94 o 9 4 0 300.79 307.28 6.03 o 10 4 0 629.40 615.35 14.38 o 11 4 0 62.56 70.50 1.95 o 12 4 0 4.97 4.21 0.56 o 13 4 0 133.85 131.60 3.96 o 14 4 0 258.79 260.01 7.08 o 15 4 0 204.03 203.00 6.93 o 0 5 0 19.14 23.76 1.64 o 1 5 0 202.62 207.84 6.17 o 2 5 0 12.32 12.18 1.08 o 3 5 0 0.04 0.42 0.48 o 4 5 0 3.90 6.61 1.04 o 5 5 0 3.35 3.38 0.59 o 6 5 0 2.81 1.78 0.69 o 7 5 0 25.16 24.40 1.31 o 8 5 0 0.34 -0.35 0.63 o 9 5 0 0.33 -0.72 0.72 o 10 5 0 221.55 229.27 7.98 o 11 5 0 5.60 5.66 0.81 o 12 5 0 0.72 1.15 0.76 o 0 6 0 104.13 107.82 5.63 o 1 6 0 67.84 69.97 2.38 o 2 6 0 14.82 17.01 1.53 o 3 6 0 40.24 41.58 1.86 o 4 6 0 76.79 84.69 4.24 o 5 6 0 72.93 80.31 4.93 o 6 6 0 4.67 3.03 1.28 o 7 6 0 41.50 46.03 3.03 o 8 6 0 6.42 9.56 1.99 o -19 1 1 53.84 63.24 4.93 o -18 1 1 40.93 42.39 1.86 o -17 1 1 19.73 20.20 1.01 o -16 1 1 3.50 3.01 0.56 o -15 1 1 5.33 4.74 0.56 o -14 1 1 654.87 609.89 12.29 o -13 1 1 604.29 552.67 11.18 o -12 1 1 239.42 218.42 4.61 o -11 1 1 11.42 8.28 0.46 o -10 1 1 735.66 713.91 11.62 o -9 1 1 1.25 1.82 0.19 o -8 1 1 102.23 91.68 1.43 o -7 1 1 45.30 40.47 0.88 o -6 1 1 50.73 56.37 1.47 o -5 1 1 1266.62 1314.07 30.16 o -4 1 1 2729.92 2895.47 71.90 o -3 1 1 2995.40 2992.49 78.15 o -2 1 1 1088.72 1253.52 32.95 o -1 1 1 2444.76 2139.46 130.59 o 0 1 1 185.82 199.17 6.45 o 1 1 1 826.33 903.63 29.01 o 2 1 1 630.68 734.35 23.60 o 3 1 1 1924.01 1897.02 81.80 o 4 1 1 5.56 2.58 0.28 o 5 1 1 1372.98 1311.47 42.23 o 6 1 1 1703.28 1711.70 47.70 o 7 1 1 905.99 868.85 15.36 o 8 1 1 176.41 171.09 3.18 o 9 1 1 31.12 29.37 0.77 o 10 1 1 301.42 272.56 4.98 o 11 1 1 212.75 200.29 3.97 o 12 1 1 73.41 67.91 1.57 o 13 1 1 22.16 22.80 0.86 o 14 1 1 39.57 38.92 1.19 o 15 1 1 67.79 65.18 2.41 o 16 1 1 118.84 120.22 3.83 o 17 1 1 293.11 299.35 10.33 o 18 1 1 6.43 5.59 1.06 o 19 1 1 11.46 10.66 1.28 o -18 2 1 292.98 313.85 11.49 o -17 2 1 252.64 259.06 8.85 o -16 2 1 60.75 60.67 2.38 o -15 2 1 4.59 5.26 0.91 o -14 2 1 199.85 198.27 4.91 o -13 2 1 52.47 50.99 1.58 o -12 2 1 204.56 189.53 4.06 o -11 2 1 788.00 758.70 14.31 o -10 2 1 53.41 52.94 1.55 o -9 2 1 1032.31 1041.13 23.90 o -8 2 1 1657.53 1683.89 31.33 o -7 2 1 1195.17 1181.98 19.08 o -6 2 1 219.38 212.45 3.57 o -5 2 1 191.95 195.73 4.73 o -4 2 1 15.79 8.00 0.71 o -3 2 1 3139.02 3298.05 278.28 o -2 2 1 2222.12 2439.17 107.78 o -1 2 1 213.32 247.92 9.33 o 0 2 1 522.97 555.03 22.01 o 1 2 1 2512.80 2565.35 107.40 o 2 2 1 3077.80 3197.09 79.22 o 3 2 1 1698.98 1864.41 66.83 o 4 2 1 326.57 372.56 12.14 o 5 2 1 443.19 483.49 11.10 o 6 2 1 1475.24 1420.80 27.99 o 7 2 1 630.41 611.68 11.49 o 8 2 1 358.82 352.39 7.15 o 9 2 1 0.23 0.81 0.39 o 10 2 1 246.09 223.97 5.01 o 11 2 1 685.91 651.18 13.97 o 12 2 1 969.83 918.30 21.18 o 13 2 1 481.09 459.26 10.12 o 14 2 1 169.71 156.51 5.76 o 15 2 1 267.18 266.08 6.46 o 16 2 1 78.90 82.60 3.09 o 17 2 1 132.98 138.06 5.08 o 18 2 1 20.23 23.54 1.45 o -17 3 1 23.71 20.34 1.32 o -16 3 1 8.57 8.03 0.72 o -15 3 1 12.48 11.69 0.92 o -14 3 1 0.28 0.33 0.56 o -13 3 1 263.01 261.84 5.50 o -12 3 1 40.53 37.70 1.07 o -11 3 1 280.25 264.76 4.95 o -10 3 1 7.02 8.87 0.55 o -9 3 1 102.12 103.70 2.11 o -8 3 1 248.17 250.60 4.66 o -7 3 1 176.19 174.19 3.52 o -6 3 1 9.56 8.13 0.48 o -5 3 1 148.43 140.15 3.00 o -4 3 1 91.07 114.81 2.22 o -3 3 1 289.90 295.19 5.65 o -2 3 1 533.37 577.21 9.78 o -1 3 1 18.87 19.76 0.56 o 0 3 1 193.45 185.01 3.79 o 1 3 1 565.31 568.38 10.63 o 2 3 1 566.33 588.65 10.46 o 3 3 1 140.42 146.14 2.88 o 4 3 1 383.40 389.46 7.36 o 5 3 1 30.83 33.80 0.89 o 6 3 1 116.64 102.57 2.56 o 7 3 1 7.11 12.17 0.65 o 8 3 1 6.22 4.60 0.43 o 9 3 1 18.42 17.99 0.88 o 10 3 1 155.19 143.20 3.68 o 11 3 1 218.88 202.71 5.02 o 12 3 1 44.64 42.16 1.33 o 13 3 1 53.47 50.82 1.42 o 14 3 1 44.74 45.75 1.42 o 15 3 1 0.97 1.01 0.57 o 16 3 1 97.72 100.94 3.99 o 17 3 1 0.51 -0.78 0.78 o -15 4 1 8.46 6.89 0.90 o -14 4 1 1.75 2.21 0.63 o -13 4 1 7.07 7.33 0.62 o -12 4 1 4.11 3.57 0.59 o -11 4 1 0.04 -0.18 0.43 o -10 4 1 19.58 18.69 0.93 o -9 4 1 4.88 9.11 0.55 o -8 4 1 170.02 166.68 3.25 o -7 4 1 374.12 365.39 6.72 o -6 4 1 12.09 11.88 0.73 o -5 4 1 1.21 0.95 0.35 o -4 4 1 5.03 5.46 0.44 o -3 4 1 7.78 8.07 0.59 o -2 4 1 0.17 0.06 0.33 o -1 4 1 27.30 28.03 1.06 o 0 4 1 111.12 119.45 5.20 o 1 4 1 426.81 430.03 12.23 o 2 4 1 933.70 981.62 26.68 o 3 4 1 14.98 15.73 0.76 o 4 4 1 6.68 5.99 0.48 o 5 4 1 5.20 5.94 0.47 o 6 4 1 17.53 18.11 0.79 o 7 4 1 0.74 0.22 0.40 o 8 4 1 1.43 0.70 0.46 o 9 4 1 91.63 87.15 2.29 o 10 4 1 133.90 126.76 3.09 o 11 4 1 225.05 214.52 4.91 o 12 4 1 23.63 31.29 1.77 o 13 4 1 17.79 15.90 0.90 o 14 4 1 0.00 -0.63 0.63 o 15 4 1 4.71 6.77 1.25 o -12 5 1 61.39 53.26 2.41 o -11 5 1 0.08 0.20 0.71 o -10 5 1 88.00 93.10 3.58 o -9 5 1 514.74 533.02 15.20 o -8 5 1 12.20 11.77 0.87 o -7 5 1 190.87 217.83 5.83 o -6 5 1 2.23 2.83 0.68 o -5 5 1 94.76 105.74 3.41 o -4 5 1 329.37 339.79 14.65 o -3 5 1 353.90 368.29 12.25 o -2 5 1 110.14 109.69 3.45 o -1 5 1 20.50 19.51 1.04 o 0 5 1 566.30 586.30 16.67 o 1 5 1 194.14 201.02 5.99 o 2 5 1 47.06 48.91 1.81 o 3 5 1 146.41 152.61 4.66 o 4 5 1 0.93 -0.29 0.77 o 5 5 1 121.63 122.54 4.54 o 6 5 1 262.95 262.64 6.95 o 7 5 1 197.08 198.19 6.04 o 8 5 1 20.49 22.66 1.23 o 9 5 1 43.62 40.37 1.61 o 10 5 1 310.81 328.28 10.19 o 11 5 1 1.69 2.32 0.93 o 12 5 1 112.31 98.78 3.69 o -8 6 1 182.79 182.62 11.71 o -7 6 1 74.47 71.35 3.21 o -6 6 1 3.16 6.62 0.98 o -5 6 1 2.33 4.48 0.71 o -4 6 1 289.08 290.89 9.62 o -3 6 1 355.06 369.22 12.25 o -2 6 1 160.12 159.79 5.54 o -1 6 1 62.38 65.11 2.54 o 0 6 1 19.71 20.19 1.71 o 1 6 1 135.99 138.90 4.24 o 2 6 1 179.40 184.44 5.47 o 3 6 1 93.22 95.93 3.53 o 4 6 1 1.30 0.19 0.76 o 5 6 1 55.41 53.05 5.06 o 6 6 1 230.62 232.89 14.87 o 7 6 1 400.45 435.09 49.26 o -19 0 2 3.87 12.91 2.31 o -18 0 2 29.88 31.02 1.92 o -17 0 2 127.73 130.50 6.77 o -16 0 2 723.94 666.86 27.47 o -15 0 2 10.55 12.45 1.47 o -14 0 2 67.74 64.89 2.73 o -13 0 2 5.56 6.14 0.76 o -12 0 2 181.28 183.33 6.46 o -11 0 2 254.67 236.27 6.20 o -10 0 2 92.55 88.68 2.39 o -9 0 2 1.69 1.56 0.31 o -8 0 2 170.10 147.57 4.44 o -7 0 2 4.38 5.18 0.67 o -6 0 2 9422.06 8898.40 394.84 o -5 0 2 1665.37 1755.18 48.92 o -4 0 2 49.56 49.84 1.62 o -3 0 2 203.35 248.58 8.13 o -2 0 2 472.20 594.76 16.61 o -1 0 2 120.81 153.44 4.35 o 0 0 2 46.84 52.94 1.56 o 4 0 2 2844.28 2761.31 76.71 o 5 0 2 836.51 805.57 24.11 o 6 0 2 3.96 5.12 0.89 o 7 0 2 200.13 197.90 6.53 o 8 0 2 187.89 188.05 5.15 o 9 0 2 105.21 100.48 2.22 o 10 0 2 89.53 84.97 1.94 o 11 0 2 35.35 34.27 1.15 o 12 0 2 843.47 816.29 17.47 o 13 0 2 568.51 533.57 13.89 o 14 0 2 323.46 301.46 8.32 o 15 0 2 49.62 49.87 2.05 o 16 0 2 9.39 6.91 2.06 o 17 0 2 75.97 73.75 6.74 o -19 1 2 0.15 1.31 2.62 o -18 1 2 16.62 19.41 1.21 o -17 1 2 122.22 130.64 5.86 o -16 1 2 136.35 129.60 3.05 o -15 1 2 30.60 27.35 1.33 o -14 1 2 54.99 42.53 1.25 o -13 1 2 542.92 496.79 10.08 o -12 1 2 381.88 352.49 6.84 o -11 1 2 265.78 252.34 4.69 o -10 1 2 111.10 108.50 2.06 o -9 1 2 142.98 138.41 2.33 o -8 1 2 1954.68 1966.83 27.34 o -7 1 2 656.62 661.45 12.46 o -6 1 2 221.79 232.22 5.47 o -5 1 2 38.09 43.07 1.17 o -4 1 2 424.32 451.32 10.38 o -3 1 2 1201.28 1241.90 26.15 o -2 1 2 1813.32 1885.70 48.82 o -1 1 2 1809.20 2007.51 49.83 o 0 1 2 2116.98 2310.54 57.44 o 1 1 2 4416.37 3647.64 153.43 o 2 1 2 1865.93 1876.42 52.00 o 3 1 2 1095.40 1144.06 28.44 o 4 1 2 87.10 109.18 2.79 o 5 1 2 413.83 464.68 11.63 o 6 1 2 352.41 364.50 9.21 o 7 1 2 773.94 762.54 14.24 o 8 1 2 759.73 721.00 15.30 o 9 1 2 282.73 271.12 6.56 o 10 1 2 8.83 9.33 0.59 o 11 1 2 276.30 267.23 5.59 o 12 1 2 196.74 187.07 3.80 o 13 1 2 0.89 1.33 0.39 o 14 1 2 179.42 170.45 3.75 o 15 1 2 15.33 16.64 1.19 o 16 1 2 101.21 102.81 3.87 o 17 1 2 98.42 104.38 4.20 o 18 1 2 9.06 8.08 1.28 o 19 1 2 50.63 49.11 8.57 o -18 2 2 2.32 3.94 0.67 o -17 2 2 27.71 30.60 1.22 o -16 2 2 34.05 35.26 1.30 o -15 2 2 12.31 9.95 0.70 o -14 2 2 5.79 5.02 1.16 o -13 2 2 0.30 0.48 0.42 o -12 2 2 171.06 160.93 3.76 o -11 2 2 684.08 659.19 12.47 o -10 2 2 170.73 167.76 3.20 o -9 2 2 7.12 7.13 0.41 o -8 2 2 67.17 66.37 1.39 o -7 2 2 151.93 152.16 2.36 o -6 2 2 182.91 192.96 3.03 o -5 2 2 171.04 182.68 3.29 o -4 2 2 52.76 59.38 1.45 o -3 2 2 476.58 586.38 18.98 o -2 2 2 1089.76 1342.02 33.43 o -1 2 2 9.03 12.85 0.49 o 0 2 2 5.17 4.18 0.41 o 1 2 2 60.66 64.23 1.74 o 2 2 2 156.58 156.86 4.01 o 3 2 2 252.73 262.13 10.56 o 4 2 2 193.91 183.49 10.21 o 5 2 2 81.82 80.94 2.11 o 6 2 2 153.32 188.89 4.17 o 7 2 2 120.06 135.01 2.45 o 8 2 2 86.72 82.31 1.89 o 9 2 2 0.06 0.05 0.34 o 10 2 2 4.50 5.04 0.48 o 11 2 2 23.79 19.73 0.87 o 12 2 2 11.82 11.08 0.77 o 13 2 2 8.92 8.92 0.79 o 14 2 2 43.04 45.42 1.50 o 15 2 2 118.45 116.61 3.36 o 16 2 2 176.51 181.13 5.06 o 17 2 2 51.93 56.02 2.36 o 18 2 2 5.58 4.72 1.20 o -17 3 2 100.89 101.70 4.56 o -16 3 2 136.06 138.04 3.54 o -15 3 2 55.05 54.72 1.71 o -14 3 2 1.90 2.96 0.50 o -13 3 2 47.43 52.20 1.51 o -12 3 2 996.71 1024.26 18.27 o -11 3 2 436.87 444.08 8.10 o -10 3 2 575.77 562.16 10.17 o -9 3 2 153.62 141.49 2.77 o -8 3 2 330.31 330.98 6.07 o -7 3 2 475.33 502.88 9.08 o -6 3 2 335.77 371.22 7.53 o -5 3 2 40.07 49.46 1.24 o -4 3 2 190.32 168.90 3.01 o -3 3 2 390.46 423.58 7.62 o -2 3 2 1580.71 1559.86 27.45 o -1 3 2 3311.41 3388.37 66.41 o 0 3 2 19.84 23.85 0.84 o 1 3 2 142.57 148.05 2.77 o 2 3 2 695.98 699.11 13.88 o 3 3 2 759.95 771.56 15.30 o 4 3 2 164.85 165.44 3.50 o 5 3 2 124.62 133.16 3.34 o 6 3 2 2.33 1.68 0.60 o 7 3 2 886.36 859.17 18.33 o 8 3 2 969.08 897.37 20.71 o 9 3 2 232.92 238.98 5.82 o 10 3 2 3.90 5.32 0.77 o 11 3 2 134.39 127.64 3.35 o 12 3 2 281.36 279.40 6.93 o 13 3 2 109.62 111.86 2.78 o 14 3 2 3.24 1.51 0.72 o 15 3 2 4.58 5.25 0.66 o 16 3 2 118.91 123.58 6.39 o 17 3 2 41.68 41.05 2.20 o -15 4 2 53.76 51.53 2.92 o -14 4 2 0.14 0.48 0.87 o -13 4 2 27.01 27.38 1.13 o -12 4 2 142.07 144.21 3.01 o -11 4 2 204.09 207.38 3.97 o -10 4 2 109.12 109.16 2.27 o -9 4 2 7.13 6.08 0.45 o -8 4 2 9.15 15.92 0.70 o -7 4 2 264.43 256.12 5.05 o -6 4 2 141.13 142.56 3.12 o -5 4 2 374.66 371.23 8.75 o -4 4 2 29.81 30.74 1.10 o -3 4 2 307.71 313.98 7.43 o -2 4 2 430.43 448.71 10.46 o -1 4 2 252.80 266.83 6.33 o 0 4 2 64.74 65.76 2.62 o 1 4 2 196.65 197.08 7.81 o 2 4 2 301.75 314.01 8.09 o 3 4 2 62.26 63.16 1.86 o 4 4 2 1056.64 1081.14 22.93 o 5 4 2 5.45 5.63 0.50 o 6 4 2 85.50 79.39 1.96 o 7 4 2 231.17 225.15 5.15 o 8 4 2 206.31 207.73 4.78 o 9 4 2 115.81 125.92 3.26 o 10 4 2 224.48 222.09 5.08 o 11 4 2 30.82 28.99 1.53 o 12 4 2 36.16 42.58 1.42 o 13 4 2 256.74 248.43 8.14 o 14 4 2 65.78 70.38 2.86 o 15 4 2 2.45 3.32 0.69 o -12 5 2 1.62 1.15 1.29 o -11 5 2 1.09 0.24 0.78 o -10 5 2 0.07 0.93 1.02 o -9 5 2 4.34 3.57 0.68 o -8 5 2 1.76 2.64 0.69 o -7 5 2 429.32 457.02 10.75 o -6 5 2 96.11 108.31 2.90 o -5 5 2 0.46 1.74 0.53 o -4 5 2 1.45 1.32 0.50 o -3 5 2 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