#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241610.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_2241610 _cell_angle_alpha 90.000 _cell_angle_beta 95.004 _cell_angle_gamma 90.000 _cell_length_a 20.7896 _cell_length_b 4.6965 _cell_length_c 32.5217 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file hb7572Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Enis' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 3947.48 4364.64 101.95 o 6 0 0 17558.49 18734.07 468.51 o 8 0 0 945.87 835.44 63.49 o 10 0 0 119.10 106.64 31.88 o 12 0 0 597.32 512.13 63.39 o 14 0 0 1037.64 881.35 86.33 o 16 0 0 2273.61 2006.34 137.32 o 18 0 0 7035.66 7032.63 275.68 o 20 0 0 792.48 716.98 75.11 o 22 0 0 9675.03 9951.87 274.41 o 24 0 0 6626.25 6894.92 371.34 o 1 1 0 3182.21 3334.41 44.01 o 3 1 0 89821.95 91893.77 591.60 o 5 1 0 21988.92 22331.48 305.86 o 7 1 0 151.63 195.15 38.89 o 9 1 0 9100.48 9025.63 174.37 o 11 1 0 12724.56 12827.00 207.45 o 13 1 0 2032.69 2083.97 91.43 o 15 1 0 2026.70 1967.59 96.60 o 17 1 0 4993.90 4883.60 135.29 o 19 1 0 595.37 590.64 52.90 o 21 1 0 1423.47 1259.71 83.80 o 23 1 0 16.91 58.75 40.44 o 25 1 0 1152.01 1483.75 141.78 o 0 2 0 3659.32 3752.81 105.90 o 2 2 0 220.68 163.09 17.56 o 4 2 0 4174.01 4155.67 70.53 o 6 2 0 16420.58 17487.96 233.45 o 8 2 0 24213.37 23995.25 203.26 o 10 2 0 60.01 74.60 20.24 o 12 2 0 2717.56 2631.35 90.40 o 14 2 0 15875.61 15856.15 197.66 o 16 2 0 6999.54 7194.44 142.10 o 18 2 0 530.95 529.97 44.91 o 20 2 0 67.03 58.04 30.58 o 22 2 0 341.24 400.85 50.24 o 24 2 0 985.42 1052.11 89.73 o 1 3 0 614.11 617.45 43.05 o 3 3 0 1604.59 1447.57 76.96 o 5 3 0 4803.47 4854.55 96.40 o 7 3 0 376.77 368.25 36.90 o 9 3 0 185.85 148.86 21.17 o 11 3 0 16.17 71.84 22.91 o 13 3 0 193.58 213.00 32.60 o 15 3 0 314.26 457.68 41.01 o 17 3 0 1784.25 1851.88 83.72 o 19 3 0 918.39 999.05 79.34 o 21 3 0 374.48 438.18 77.51 o 0 4 0 65.44 56.76 38.45 o 2 4 0 5661.78 6046.12 142.74 o 4 4 0 575.50 620.72 54.40 o 6 4 0 64.35 129.41 52.33 o 8 4 0 78.57 27.40 31.66 o 10 4 0 156.84 99.07 36.21 o 12 4 0 22.41 -39.75 48.59 o 14 4 0 9.06 26.27 49.92 o 16 4 0 0.11 -49.87 92.58 o 18 4 0 1.58 -61.24 73.26 o 1 5 0 0.59 -2.20 37.00 o 3 5 0 1634.82 1412.72 170.81 o 5 5 0 117.48 27.39 56.03 o 7 5 0 47.34 79.76 46.90 o 9 5 0 171.41 302.88 62.82 o 11 5 0 1385.52 1473.23 135.45 o 13 5 0 64.37 127.77 139.99 o -25 1 1 762.84 641.94 90.92 o -23 1 1 219.19 227.41 44.86 o -21 1 1 49.97 7.63 27.08 o -19 1 1 5131.02 5168.17 129.03 o -17 1 1 540.29 566.65 53.74 o -15 1 1 501.08 457.74 40.33 o -13 1 1 3815.08 3785.99 101.88 o -11 1 1 7108.26 7325.90 152.81 o -9 1 1 2077.61 2160.44 76.18 o -7 1 1 177.71 233.38 29.17 o -5 1 1 28880.67 28150.36 168.76 o -3 1 1 47760.16 49213.55 331.60 o -1 1 1 11005.77 11803.46 81.39 o 1 1 1 6114.49 6232.53 51.39 o 3 1 1 3330.44 3629.31 53.41 o 5 1 1 27283.68 27689.35 262.54 o 7 1 1 21463.83 21242.65 354.99 o 9 1 1 6266.56 6424.09 212.74 o 11 1 1 801.83 769.00 55.61 o 13 1 1 998.66 989.11 65.10 o 15 1 1 1702.70 1434.75 112.64 o 17 1 1 1640.33 1606.86 96.10 o 19 1 1 158.58 219.59 35.26 o 21 1 1 31.97 17.44 24.85 o 23 1 1 76.08 37.03 32.38 o 25 1 1 1055.87 1209.94 96.91 o -24 2 1 742.69 776.07 82.73 o -22 2 1 1110.73 1143.59 75.14 o -20 2 1 1650.29 1640.94 83.70 o -18 2 1 1821.63 1674.39 107.47 o -16 2 1 1386.55 1298.68 56.67 o -14 2 1 1342.90 1442.09 61.42 o -12 2 1 512.54 535.61 52.85 o -10 2 1 10960.89 10670.55 149.64 o -8 2 1 18.42 54.64 19.00 o -6 2 1 5085.42 5252.43 86.23 o -4 2 1 967.86 910.82 42.41 o -2 2 1 833.90 665.49 31.66 o 0 2 1 755.88 705.36 24.89 o 2 2 1 0.16 2.86 7.32 o 4 2 1 1454.52 1539.76 42.45 o 6 2 1 32.79 41.30 15.88 o 8 2 1 3523.83 3646.22 79.80 o 10 2 1 1138.53 1164.75 50.50 o 12 2 1 14.43 41.87 19.84 o 14 2 1 3843.84 3826.26 99.89 o 16 2 1 1629.67 1548.65 78.19 o 18 2 1 2975.39 2949.97 112.51 o 20 2 1 0.04 -28.15 29.95 o 22 2 1 149.02 211.78 38.51 o 24 2 1 758.85 770.91 68.31 o -21 3 1 898.37 920.20 115.25 o -19 3 1 389.89 357.82 52.49 o -17 3 1 2695.09 2764.22 100.73 o -15 3 1 5.60 -14.46 22.72 o -13 3 1 19.47 17.77 22.49 o -11 3 1 872.04 972.59 53.71 o -9 3 1 172.68 144.09 22.51 o -7 3 1 2487.15 2536.61 72.25 o -5 3 1 59.64 23.81 21.34 o -3 3 1 425.62 444.53 23.96 o -1 3 1 2666.63 2903.48 87.12 o 1 3 1 3696.04 3632.90 78.35 o 3 3 1 6991.27 7285.63 130.15 o 5 3 1 63.80 43.60 17.81 o 7 3 1 1375.25 1487.47 67.66 o 9 3 1 62.40 42.03 14.58 o 11 3 1 775.60 753.20 47.18 o 13 3 1 122.50 97.16 25.07 o 15 3 1 0.44 7.49 20.66 o 17 3 1 46.27 141.42 34.51 o 19 3 1 1353.03 1295.21 111.64 o 21 3 1 577.32 519.41 80.05 o -18 4 1 448.98 482.53 108.25 o -16 4 1 2029.53 2260.73 222.55 o -14 4 1 849.31 922.48 108.29 o -12 4 1 58.64 38.45 37.80 o -10 4 1 827.30 834.01 86.23 o -8 4 1 1256.20 1439.60 110.68 o -6 4 1 1411.51 1545.23 123.25 o -4 4 1 1470.47 1503.80 72.57 o -2 4 1 38.07 62.58 19.98 o 0 4 1 219.07 240.87 46.19 o 2 4 1 4122.53 4187.68 115.79 o 4 4 1 1416.81 1432.60 148.42 o 6 4 1 65.79 166.27 66.68 o 8 4 1 118.42 120.27 41.94 o 10 4 1 1258.32 1426.43 114.70 o 12 4 1 721.56 898.86 94.31 o 14 4 1 17.70 124.05 43.05 o 16 4 1 16.11 203.11 76.62 o 18 4 1 113.76 228.44 81.58 o -13 5 1 950.55 971.29 160.73 o -11 5 1 356.15 392.17 77.35 o -9 5 1 1047.82 1153.68 116.84 o -7 5 1 23.78 32.84 38.77 o -5 5 1 44.67 100.15 58.98 o -3 5 1 233.37 204.78 59.93 o -1 5 1 333.24 271.91 56.79 o 1 5 1 1788.72 1901.64 133.25 o 3 5 1 1050.19 1094.65 146.83 o 5 5 1 1122.39 1236.32 159.99 o 7 5 1 469.12 369.26 72.21 o 9 5 1 34.51 -19.33 47.30 o 11 5 1 209.67 224.47 80.91 o 13 5 1 296.19 244.80 76.76 o -26 0 2 1885.79 2167.49 232.99 o -24 0 2 47.66 298.43 96.24 o -22 0 2 180.18 242.16 51.23 o -20 0 2 775.21 854.96 76.36 o -18 0 2 3438.38 3641.04 147.95 o -16 0 2 3503.67 3120.89 126.19 o -14 0 2 1939.36 2079.90 95.81 o -12 0 2 22.95 -32.10 26.66 o -10 0 2 945.37 1176.80 79.15 o -8 0 2 12348.86 11362.46 210.51 o -6 0 2 3402.98 3396.25 133.99 o -4 0 2 22084.72 23398.20 231.88 o 2 0 2 519.37 473.25 30.04 o 4 0 2 154309.77 155497.19 676.87 o 6 0 2 607.48 579.55 51.88 o 8 0 2 5466.28 4992.27 163.73 o 10 0 2 515.09 456.65 58.53 o 12 0 2 5251.65 5036.96 196.58 o 14 0 2 7246.46 6966.67 251.33 o 16 0 2 3228.73 3031.89 177.28 o 18 0 2 3662.86 3606.39 203.86 o 20 0 2 2744.43 2921.36 195.47 o 22 0 2 14793.13 15593.25 349.35 o 24 0 2 303.81 354.19 98.21 o -25 1 2 323.15 408.85 84.22 o -23 1 2 301.33 324.04 53.93 o -21 1 2 237.22 197.93 39.24 o -19 1 2 7915.89 7951.04 157.63 o -17 1 2 2734.24 2699.52 92.62 o -15 1 2 3647.27 3560.93 104.15 o -13 1 2 3713.16 3703.32 98.63 o -11 1 2 78.93 103.65 25.42 o -9 1 2 125.12 72.90 16.46 o -7 1 2 5817.18 5639.14 142.33 o -5 1 2 21994.55 21367.58 148.92 o -3 1 2 34.04 71.78 8.36 o -1 1 2 7298.28 7755.39 123.27 o 1 1 2 27143.20 26242.25 284.20 o 3 1 2 39971.33 39095.15 295.34 o 5 1 2 46833.71 46365.77 344.65 o 7 1 2 3516.46 3756.50 152.82 o 9 1 2 495.60 580.44 69.63 o 11 1 2 2596.19 2307.32 93.50 o 13 1 2 1472.76 1359.92 79.04 o 15 1 2 3013.91 2751.54 118.63 o 17 1 2 691.95 688.93 65.54 o 19 1 2 5860.54 5937.96 192.62 o 21 1 2 36.96 81.48 37.64 o 23 1 2 872.01 1051.53 91.09 o 25 1 2 538.08 563.91 84.27 o -24 2 2 11.90 25.98 32.15 o -22 2 2 354.24 475.19 77.13 o -20 2 2 0.18 -32.37 25.45 o -18 2 2 5.10 -7.32 22.76 o -16 2 2 2492.81 2560.78 76.23 o -14 2 2 365.51 343.11 30.11 o -12 2 2 2534.58 2321.05 86.33 o -10 2 2 11662.08 11263.71 154.21 o -8 2 2 3202.48 3108.93 76.45 o -6 2 2 46.93 78.49 16.00 o -4 2 2 6062.37 6204.80 92.23 o -2 2 2 2678.13 2655.01 49.11 o 0 2 2 668.67 791.83 25.61 o 2 2 2 379.67 349.05 17.53 o 4 2 2 8340.34 8864.74 97.98 o 6 2 2 18202.27 18344.17 196.55 o 8 2 2 11282.50 10729.51 164.91 o 10 2 2 226.31 259.57 37.82 o 12 2 2 50.08 30.21 21.22 o 14 2 2 323.52 283.97 45.45 o 16 2 2 2.94 1.83 23.06 o 18 2 2 84.77 44.81 22.55 o 20 2 2 16.44 28.14 82.18 o 22 2 2 43.24 31.46 38.98 o 24 2 2 382.92 549.50 72.01 o -21 3 2 3104.70 3232.60 211.36 o -19 3 2 1362.89 1505.70 94.70 o -17 3 2 34.11 44.06 22.41 o -15 3 2 463.49 406.18 39.43 o -13 3 2 0.49 -3.17 17.39 o -11 3 2 10864.61 11013.82 167.45 o -9 3 2 2564.30 2651.17 93.30 o -7 3 2 587.90 683.30 43.46 o -5 3 2 4233.54 4436.31 217.18 o -3 3 2 12695.91 12775.89 185.30 o -1 3 2 1719.48 1777.45 69.32 o 1 3 2 2272.36 2307.70 61.98 o 3 3 2 322.91 317.31 27.81 o 5 3 2 36.75 64.66 26.10 o 7 3 2 255.44 265.63 22.67 o 9 3 2 2.03 -19.49 17.49 o 11 3 2 3451.55 3354.70 113.74 o 13 3 2 646.09 643.40 48.88 o 15 3 2 1158.26 1120.34 68.95 o 17 3 2 4786.20 5123.91 196.46 o 19 3 2 2343.10 2714.55 160.81 o 21 3 2 810.63 813.69 98.59 o -18 4 2 350.39 229.73 84.57 o -16 4 2 1376.00 1847.20 202.01 o -14 4 2 40.38 55.84 67.49 o -12 4 2 9.03 20.49 29.22 o -10 4 2 180.57 184.83 81.45 o -8 4 2 1064.32 1109.25 70.72 o -6 4 2 808.58 813.78 104.22 o -4 4 2 1017.12 1003.32 70.69 o -2 4 2 0.74 3.79 22.02 o 0 4 2 127.52 141.44 24.04 o 2 4 2 10.37 8.31 28.09 o 4 4 2 586.98 523.73 94.33 o 6 4 2 2219.25 2402.71 139.37 o 8 4 2 320.62 308.02 57.76 o 10 4 2 98.50 118.62 45.06 o 12 4 2 185.48 216.62 53.18 o 14 4 2 314.82 299.23 83.18 o 16 4 2 21.80 -26.47 55.30 o 18 4 2 31.18 20.75 72.63 o -13 5 2 13.05 91.28 51.78 o -11 5 2 17.31 -25.42 44.32 o -9 5 2 199.57 147.51 99.06 o -7 5 2 147.74 148.95 49.11 o -5 5 2 139.28 106.52 62.16 o -3 5 2 154.85 245.57 85.08 o -1 5 2 550.45 474.40 70.97 o 1 5 2 3.71 -1.76 31.63 o 3 5 2 2939.28 2764.39 227.62 o 5 5 2 1707.39 1730.03 187.33 o 7 5 2 627.58 552.46 84.66 o 9 5 2 585.49 570.49 83.79 o 11 5 2 880.11 1006.04 112.58 o 13 5 2 0.32 -74.95 49.97 o -25 1 3 1143.80 1114.20 177.42 o -23 1 3 387.64 383.15 55.05 o -21 1 3 206.85 258.07 43.93 o -19 1 3 5656.80 5781.97 132.99 o -17 1 3 2030.56 2016.24 74.24 o -15 1 3 30.92 54.95 18.13 o -13 1 3 3678.87 3653.21 85.70 o -11 1 3 111.55 216.62 21.80 o -9 1 3 664.93 518.18 28.08 o -7 1 3 361.53 410.02 22.75 o -5 1 3 2582.55 2485.03 38.84 o -3 1 3 15153.13 15557.66 204.05 o -1 1 3 283.15 286.41 12.85 o 1 1 3 4005.16 4238.84 81.81 o 3 1 3 28202.60 29245.99 251.05 o 5 1 3 1730.28 1802.38 71.43 o 7 1 3 3774.61 3559.68 152.00 o 9 1 3 3624.08 3727.80 169.28 o 11 1 3 3679.99 3755.93 121.81 o 13 1 3 4175.73 3848.24 131.51 o 15 1 3 2544.94 2477.25 114.14 o 17 1 3 11.98 9.14 27.32 o 19 1 3 32.86 60.44 34.71 o 21 1 3 2562.71 2599.16 138.22 o 23 1 3 1.07 -65.10 43.40 o 25 1 3 378.91 359.58 99.68 o -24 2 3 14.65 43.06 35.95 o -22 2 3 357.13 319.79 64.96 o -20 2 3 0.12 -1.33 31.32 o -18 2 3 162.58 194.96 31.70 o -16 2 3 2267.38 2268.50 71.05 o -14 2 3 5124.02 5140.42 99.10 o -12 2 3 635.08 611.70 40.34 o -10 2 3 514.57 501.80 30.91 o -8 2 3 27205.54 27561.25 290.44 o -6 2 3 5468.54 5435.03 92.45 o -4 2 3 5768.69 6073.85 84.82 o -2 2 3 10793.42 11499.08 129.06 o 0 2 3 379.68 318.18 32.09 o 2 2 3 3594.00 3684.14 69.07 o 4 2 3 15490.20 17247.24 164.90 o 6 2 3 6514.62 7070.67 170.25 o 8 2 3 924.72 934.41 50.33 o 10 2 3 17.27 6.61 18.65 o 12 2 3 1515.70 1518.85 136.15 o 14 2 3 52.33 20.70 31.25 o 16 2 3 107.26 54.71 71.15 o 18 2 3 76.22 136.15 34.75 o 20 2 3 1766.74 1839.45 225.01 o 22 2 3 453.95 622.64 87.06 o 24 2 3 62.47 173.48 59.32 o -21 3 3 187.36 282.15 47.99 o -19 3 3 271.79 331.30 52.52 o -17 3 3 74.60 91.67 25.31 o -15 3 3 4.25 -21.13 17.48 o -13 3 3 871.05 838.27 45.38 o -11 3 3 6442.42 6366.07 133.56 o -9 3 3 385.10 341.76 30.51 o -7 3 3 180.96 207.21 24.48 o -5 3 3 2728.26 2702.61 66.25 o -3 3 3 2596.24 2291.29 80.69 o -1 3 3 1307.24 1332.15 61.04 o 1 3 3 3093.77 3278.63 73.19 o 3 3 3 901.96 879.92 36.30 o 5 3 3 38.07 41.98 14.59 o 7 3 3 1633.81 1644.06 75.96 o 9 3 3 589.26 563.59 35.84 o 11 3 3 1178.44 1230.36 57.24 o 13 3 3 2.16 10.04 22.13 o 15 3 3 48.39 84.80 25.28 o 17 3 3 103.09 241.90 52.42 o 19 3 3 133.28 211.62 91.15 o 21 3 3 102.18 61.71 43.82 o -18 4 3 169.16 161.07 80.46 o -16 4 3 3976.32 3819.53 288.21 o -14 4 3 7435.88 8290.42 546.91 o -12 4 3 723.34 644.05 80.14 o -10 4 3 336.96 290.58 55.97 o -8 4 3 205.10 206.57 33.15 o -6 4 3 170.89 156.52 32.73 o -4 4 3 1254.11 1179.20 67.15 o -2 4 3 935.37 960.98 61.09 o 0 4 3 4.53 19.13 25.11 o 2 4 3 2761.72 2677.32 135.19 o 4 4 3 1184.00 1284.33 138.18 o 6 4 3 5266.44 5434.36 272.69 o 8 4 3 3469.68 3254.85 166.09 o 10 4 3 89.83 56.87 57.89 o 12 4 3 1363.34 1344.56 117.67 o 14 4 3 260.88 314.36 98.06 o 16 4 3 294.83 432.25 110.34 o 18 4 3 406.37 550.33 114.61 o -13 5 3 10.52 32.26 49.47 o -11 5 3 177.27 223.46 61.03 o -9 5 3 168.71 262.46 63.38 o -7 5 3 157.45 154.46 51.44 o -5 5 3 103.78 227.89 87.98 o -3 5 3 1061.55 1239.42 107.43 o -1 5 3 287.52 320.13 59.94 o 1 5 3 7.57 38.18 62.83 o 3 5 3 594.39 458.82 117.61 o 5 5 3 49.00 98.39 66.98 o 7 5 3 1125.14 1030.40 110.78 o 9 5 3 194.35 133.83 63.03 o 11 5 3 0.33 31.47 99.38 o 13 5 3 951.61 1199.55 126.66 o -26 0 4 452.51 605.81 130.75 o -24 0 4 1103.29 1107.55 156.02 o -22 0 4 5267.41 5677.33 317.60 o -20 0 4 124.27 70.93 53.51 o -18 0 4 101.45 94.61 28.73 o -16 0 4 933.10 896.12 68.85 o -14 0 4 9341.67 9334.97 438.78 o -12 0 4 312.50 471.98 49.10 o -10 0 4 0.49 27.88 17.33 o -8 0 4 33.44 33.30 12.33 o -6 0 4 25325.83 26015.35 346.06 o -4 0 4 8878.09 9954.22 132.13 o -2 0 4 32288.80 32885.82 266.57 o 0 0 4 15962.17 17228.02 166.62 o 2 0 4 8968.94 8574.34 131.28 o 4 0 4 2580.56 2718.26 101.89 o 6 0 4 209.46 205.19 36.64 o 8 0 4 17389.81 17202.52 325.98 o 10 0 4 5380.08 5511.88 204.23 o 12 0 4 3637.68 3756.80 180.37 o 14 0 4 12788.23 12942.67 354.46 o 16 0 4 8708.07 8694.37 310.13 o 18 0 4 8197.20 8418.97 323.94 o 20 0 4 996.03 781.20 108.50 o 22 0 4 5073.33 5351.72 286.58 o 24 0 4 1177.61 1152.99 146.49 o -25 1 4 447.59 484.42 80.81 o -23 1 4 261.54 353.90 55.87 o -21 1 4 67.95 37.70 26.50 o -19 1 4 1389.60 1336.51 81.89 o -17 1 4 107.96 117.44 23.70 o -15 1 4 9784.89 9916.09 170.57 o -13 1 4 9860.97 10065.18 138.60 o -11 1 4 9095.95 8897.77 118.95 o -9 1 4 1740.65 1654.46 42.78 o -7 1 4 585.78 581.39 26.85 o -5 1 4 499.35 474.41 17.53 o -3 1 4 3601.95 3877.79 64.09 o -1 1 4 227.98 207.18 14.05 o 1 1 4 2820.71 3079.96 72.59 o 3 1 4 130669.66 128077.62 431.07 o 5 1 4 14121.08 13421.12 194.02 o 7 1 4 5935.50 5772.43 198.50 o 9 1 4 12981.57 13492.77 326.48 o 11 1 4 1532.29 1325.32 108.09 o 13 1 4 363.89 407.59 47.65 o 15 1 4 220.33 176.22 37.14 o 17 1 4 110.20 55.92 56.01 o 19 1 4 1423.21 1479.00 102.91 o 21 1 4 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