#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181061 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214103.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_2214103_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; 2,4,6-Trichloroaniline ; _journal_coeditor_code BT2410 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3347 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.546 _cell_angle_gamma 90.000 _cell_length_a 13.1933 _cell_length_b 3.7913 _cell_length_c 15.7740 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file bt2410Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G65 P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 0 -2 0 319.88 325.10 7.73 o 1 -2 0 545.18 531.63 20.59 o 2 -2 0 709.67 697.00 13.94 o 3 -2 0 3567.11 3638.92 25.14 o 4 -2 0 272.44 274.24 8.75 o 5 -2 0 1414.00 1434.31 20.10 o 6 -2 0 1099.91 1149.50 19.89 o 7 -2 0 553.14 562.81 15.89 o 8 -2 0 1276.16 1321.41 24.81 o 9 -2 0 24.77 36.03 14.22 o 10 -2 0 280.05 265.20 16.38 o 11 -2 0 21.91 8.23 134.64 o 12 -2 0 327.83 337.30 21.55 o 13 -2 0 63.83 52.03 26.00 o 2 -1 0 8528.29 8844.91 31.13 o 3 -1 0 3368.57 3477.05 23.45 o 4 -1 0 78.58 87.56 5.59 o 5 -1 0 960.94 988.07 9.14 o 6 -1 0 1460.41 1506.59 28.59 o 7 -1 0 136.56 134.61 4.09 o 8 -1 0 106.31 102.93 6.99 o 9 -1 0 1229.07 1246.27 17.53 o 10 -1 0 89.84 70.00 9.48 o 11 -1 0 786.50 810.95 16.23 o 12 -1 0 185.28 177.44 12.37 o 13 -1 0 32.97 16.50 59.75 o 14 -1 0 871.19 891.28 29.54 o 2 0 0 1437.38 1578.70 16.07 o 3 0 0 21.14 21.61 2.03 o 4 0 0 16.73 15.10 2.79 o 5 0 0 34.86 29.73 2.86 o 6 0 0 207.10 228.65 8.02 o 7 0 0 72.30 74.35 3.96 o 8 0 0 492.43 487.25 8.05 o 9 0 0 493.91 487.25 8.75 o 10 0 0 858.55 867.95 10.04 o 11 0 0 1692.35 1689.37 14.57 o 12 0 0 48.81 48.79 7.69 o 13 0 0 6.31 2.03 7.59 o 14 0 0 116.59 109.60 13.19 o 15 0 0 17.49 -1.16 20.64 o 1 1 0 4231.17 4563.34 15.84 o 2 1 0 8524.36 8800.46 20.82 o 3 1 0 3358.19 3503.06 31.46 o 4 1 0 76.72 83.69 3.74 o 5 1 0 988.65 1004.19 7.25 o 6 1 0 1464.33 1503.46 22.13 o 7 1 0 138.88 142.91 4.50 o 8 1 0 110.64 105.95 4.63 o 9 1 0 1217.77 1251.47 15.22 o 10 1 0 87.24 92.10 6.45 o 11 1 0 777.98 793.11 15.21 o 12 1 0 184.43 180.15 11.72 o 13 1 0 31.89 40.36 11.59 o 14 1 0 876.76 868.77 15.44 o 0 2 0 324.27 331.85 9.59 o 1 2 0 544.60 529.97 7.09 o 2 2 0 710.67 696.61 6.87 o 3 2 0 3595.46 3662.92 19.08 o 4 2 0 271.41 271.34 7.96 o 5 2 0 1394.80 1426.77 21.03 o 6 2 0 1085.53 1097.03 19.44 o 7 2 0 539.81 525.92 10.32 o 8 2 0 1291.88 1252.95 16.17 o 9 2 0 26.14 31.22 10.51 o 10 2 0 282.65 280.17 13.36 o 11 2 0 21.00 22.51 13.57 o 12 2 0 325.37 309.86 16.60 o 13 2 0 61.59 77.93 20.37 o 1 3 0 735.21 749.99 10.22 o 2 3 0 125.23 117.48 8.05 o 3 3 0 142.89 137.82 8.37 o 4 3 0 1329.50 1324.48 17.84 o 5 3 0 533.45 536.59 12.27 o 6 3 0 1549.99 1581.12 20.53 o 7 3 0 389.59 408.01 15.11 o 8 3 0 234.24 221.64 8.87 o 9 3 0 14.78 27.29 10.14 o 10 3 0 268.21 240.25 11.76 o 11 3 0 25.44 41.42 16.25 o 0 4 0 826.98 751.18 22.16 o 1 4 0 235.86 221.47 10.86 o 2 4 0 548.62 545.11 18.41 o 3 4 0 122.34 138.16 29.87 o 4 4 0 201.33 199.21 14.91 o 5 4 0 718.14 746.34 26.01 o 6 4 0 37.69 9.39 19.41 o 7 4 0 129.50 161.63 18.25 o 8 4 0 57.71 86.53 21.70 o -14 -2 1 272.64 262.97 30.67 o -13 -2 1 741.71 811.34 27.11 o -12 -2 1 161.97 149.82 22.68 o -11 -2 1 397.30 401.42 18.85 o -10 -2 1 541.13 533.39 18.67 o -9 -2 1 10.42 22.11 18.07 o -8 -2 1 148.55 134.85 13.39 o -7 -2 1 547.24 496.28 14.79 o -6 -2 1 1082.76 1076.04 18.82 o -5 -2 1 1801.18 1854.54 22.40 o -4 -2 1 289.13 298.83 9.00 o -3 -2 1 3761.02 3874.44 25.32 o -2 -2 1 2956.88 3010.18 14.12 o -1 -2 1 242.12 248.19 15.75 o 0 -2 1 2170.99 2062.48 19.98 o 1 -2 1 186.15 185.31 3.94 o 2 -2 1 255.35 257.87 5.30 o 3 -2 1 1139.43 1223.28 15.80 o 4 -2 1 750.24 743.15 13.85 o 5 -2 1 722.67 726.08 15.27 o 6 -2 1 734.07 726.92 16.71 o 7 -2 1 90.98 79.77 12.68 o 8 -2 1 1080.69 1024.60 22.84 o 9 -2 1 420.93 403.44 16.29 o 10 -2 1 150.61 150.90 17.88 o 11 -2 1 155.08 175.00 20.28 o 12 -2 1 57.33 46.66 23.54 o 13 -2 1 199.59 209.88 27.36 o -15 -1 1 35.46 42.83 30.58 o -14 -1 1 88.96 92.69 24.34 o -13 -1 1 9.51 -1.21 6.40 o -12 -1 1 103.96 95.98 12.01 o -11 -1 1 569.48 585.95 13.38 o -10 -1 1 213.68 203.63 10.16 o -9 -1 1 1850.75 1846.35 34.27 o -8 -1 1 307.21 294.84 6.80 o -7 -1 1 92.96 79.30 6.32 o -6 -1 1 1855.45 1851.49 16.80 o -5 -1 1 683.00 693.74 9.75 o -4 -1 1 173.03 164.18 10.08 o -3 -1 1 3992.03 4054.44 18.24 o -2 -1 1 10488.64 10892.74 33.64 o -1 -1 1 636.76 712.16 9.37 o 0 -1 1 82.19 80.69 3.92 o 2 -1 1 3153.67 3241.59 20.51 o 3 -1 1 1989.54 2004.75 18.93 o 4 -1 1 184.05 184.14 5.31 o 5 -1 1 127.91 123.21 4.17 o 6 -1 1 4005.44 4093.17 21.32 o 7 -1 1 693.24 723.26 18.29 o 8 -1 1 457.55 451.74 15.39 o 9 -1 1 524.55 510.67 17.47 o 10 -1 1 51.05 50.71 14.18 o 11 -1 1 4.49 -6.01 14.03 o 12 -1 1 680.11 671.21 23.57 o 13 -1 1 124.94 120.61 24.27 o 14 -1 1 608.45 674.76 26.59 o -15 0 1 8.57 10.71 14.95 o -14 0 1 7.44 0.63 9.95 o -13 0 1 0.42 -3.48 8.82 o -12 0 1 60.54 65.49 8.15 o -11 0 1 155.52 158.59 5.74 o -10 0 1 589.68 564.18 9.71 o -9 0 1 0.20 8.56 3.23 o -8 0 1 6939.82 6956.60 27.88 o -7 0 1 1553.60 1603.96 27.84 o -6 0 1 0.09 -1.01 2.65 o -5 0 1 984.98 1018.50 8.37 o -4 0 1 2.84 4.72 2.24 o -3 0 1 10.64 14.41 1.56 o -2 0 1 31.60 33.00 1.81 o 1 0 1 1.85 0.67 1.76 o 2 0 1 0.03 9.26 1.19 o 3 0 1 11773.94 12154.81 36.27 o 4 0 1 384.62 397.89 4.39 o 5 0 1 35.83 55.29 2.94 o 6 0 1 1028.68 1131.27 11.07 o 7 0 1 414.06 465.82 6.24 o 8 0 1 383.54 357.50 5.99 o 9 0 1 0.42 -1.28 4.56 o 10 0 1 527.25 538.85 8.46 o 11 0 1 133.93 136.57 7.43 o 12 0 1 1230.22 1265.91 17.40 o 13 0 1 0.51 2.44 10.30 o 14 0 1 75.31 88.72 16.84 o -15 1 1 37.23 24.11 15.19 o -14 1 1 85.82 82.20 12.64 o -13 1 1 11.33 1.64 9.50 o -12 1 1 100.29 88.73 11.30 o -11 1 1 566.39 584.69 10.28 o -10 1 1 217.07 216.29 6.50 o -9 1 1 1861.13 1833.40 15.21 o -8 1 1 301.03 304.45 6.22 o -7 1 1 91.31 90.42 4.96 o -6 1 1 1873.13 1862.84 13.09 o -5 1 1 679.02 690.33 5.89 o -4 1 1 171.14 165.66 7.04 o -3 1 1 4020.82 4144.39 39.75 o -2 1 1 10494.11 10844.83 45.11 o -1 1 1 641.86 726.02 23.23 o 0 1 1 84.64 79.87 3.96 o 1 1 1 13921.15 14676.45 19.56 o 2 1 1 3065.16 3155.99 20.14 o 3 1 1 2014.40 2038.81 12.11 o 4 1 1 187.59 200.65 3.23 o 5 1 1 131.11 130.56 3.05 o 6 1 1 4023.82 4149.44 18.07 o 7 1 1 696.43 737.14 9.92 o 8 1 1 458.30 477.79 7.70 o 9 1 1 537.21 536.00 11.55 o 10 1 1 50.84 35.74 10.00 o 11 1 1 5.31 4.02 5.76 o 12 1 1 678.29 722.74 12.77 o 13 1 1 120.86 100.98 11.89 o 14 1 1 604.83 623.47 13.99 o -14 2 1 276.14 312.01 24.62 o -13 2 1 749.04 766.75 24.20 o -12 2 1 160.39 157.17 16.08 o -11 2 1 401.06 385.64 16.25 o -10 2 1 531.50 536.62 17.36 o -9 2 1 9.06 7.60 8.26 o -8 2 1 157.33 178.10 11.31 o -7 2 1 560.27 550.91 15.01 o -6 2 1 1078.19 1055.34 19.26 o -5 2 1 1816.32 1886.42 24.37 o -4 2 1 300.32 320.20 10.60 o -3 2 1 3712.99 3894.43 21.08 o -2 2 1 2994.40 3017.87 27.98 o -1 2 1 250.92 277.63 5.34 o 0 2 1 2162.66 2114.66 16.49 o 1 2 1 179.22 189.49 3.64 o 2 2 1 259.71 267.27 4.17 o 3 2 1 1144.05 1225.16 8.21 o 4 2 1 731.37 719.05 12.69 o 5 2 1 723.56 711.54 14.97 o 6 2 1 748.59 739.58 11.41 o 7 2 1 93.43 90.61 8.15 o 8 2 1 1085.68 1077.79 15.00 o 9 2 1 419.27 415.02 14.99 o 10 2 1 152.11 155.70 12.84 o 11 2 1 156.42 145.06 15.47 o 12 2 1 57.62 79.65 14.96 o 13 2 1 197.30 212.10 17.56 o -12 3 1 35.62 57.22 24.56 o -11 3 1 19.80 22.25 16.73 o -10 3 1 109.33 116.20 13.28 o -9 3 1 791.55 792.40 15.64 o -8 3 1 37.13 31.79 14.49 o -7 3 1 385.26 391.89 15.14 o -6 3 1 321.45 316.90 13.68 o -5 3 1 200.36 175.44 22.15 o -4 3 1 1908.49 1957.72 45.63 o -3 3 1 500.40 508.56 29.18 o -2 3 1 344.57 342.32 7.33 o -1 3 1 226.89 238.99 5.56 o 0 3 1 693.90 688.87 9.11 o 1 3 1 212.44 200.81 8.30 o 2 3 1 383.45 405.36 20.28 o 3 3 1 103.72 98.04 14.69 o 4 3 1 907.37 955.66 15.23 o 5 3 1 1025.92 1008.21 16.09 o 6 3 1 342.38 345.47 10.75 o 7 3 1 295.82 300.65 22.12 o 8 3 1 644.35 688.53 23.67 o 9 3 1 103.42 111.48 11.22 o 10 3 1 44.42 36.09 18.89 o 11 3 1 232.17 189.38 22.10 o -8 4 1 193.04 181.43 20.37 o -7 4 1 25.12 61.98 17.21 o -6 4 1 434.91 453.71 29.92 o -5 4 1 278.61 251.30 15.88 o -4 4 1 340.61 331.32 14.72 o -3 4 1 149.43 149.81 14.74 o -2 4 1 85.38 81.05 15.01 o -1 4 1 449.60 462.67 23.55 o 0 4 1 55.65 45.49 11.88 o 1 4 1 226.70 227.04 15.61 o 2 4 1 250.21 236.38 11.07 o 3 4 1 580.56 601.46 14.36 o 4 4 1 243.55 233.77 20.63 o 5 4 1 618.42 588.41 27.09 o 6 4 1 227.83 164.00 27.41 o 7 4 1 105.55 50.25 38.90 o -14 -2 2 642.74 709.31 27.93 o -13 -2 2 26.48 2.41 598.62 o -12 -2 2 427.17 444.88 20.33 o -11 -2 2 480.49 463.48 18.52 o -10 -2 2 489.13 470.76 18.16 o -9 -2 2 3.92 -9.16 10.45 o -8 -2 2 1606.36 1615.83 26.83 o -7 -2 2 173.34 155.45 11.27 o -6 -2 2 67.07 65.16 10.36 o -5 -2 2 109.30 111.41 8.81 o -4 -2 2 727.85 736.77 13.18 o -2 -2 2 1497.52 1559.40 19.38 o -1 -2 2 293.23 233.36 46.70 o 0 -2 2 216.34 217.07 7.77 o 1 -2 2 457.28 459.04 11.81 o 2 -2 2 437.21 466.62 7.37 o 3 -2 2 1581.78 1653.78 19.12 o 4 -2 2 195.37 206.38 9.25 o 5 -2 2 329.05 334.44 11.56 o 6 -2 2 220.49 214.62 12.03 o 7 -2 2 1586.39 1622.26 27.03 o 8 -2 2 886.49 886.51 21.96 o 9 -2 2 313.20 320.01 16.57 o 10 -2 2 350.48 341.22 19.12 o 11 -2 2 218.61 224.02 21.51 o 12 -2 2 485.59 500.33 24.53 o 13 -2 2 296.20 301.99 29.55 o -15 -1 2 406.36 372.17 18.20 o -14 -1 2 95.35 101.70 16.47 o -13 -1 2 79.76 67.54 10.86 o -12 -1 2 56.03 56.96 8.51 o -11 -1 2 58.58 55.43 7.69 o -10 -1 2 1856.13 1864.20 22.60 o -9 -1 2 1392.20 1383.98 14.17 o -8 -1 2 920.59 897.33 10.76 o -7 -1 2 1013.86 1035.86 17.44 o -6 -1 2 1363.29 1346.76 11.16 o -5 -1 2 1224.93 1245.74 17.59 o -4 -1 2 696.06 697.55 8.69 o -3 -1 2 111.11 99.23 2.79 o -2 -1 2 6733.98 6945.06 35.60 o -1 -1 2 4262.54 4395.13 24.75 o 0 -1 2 1494.73 1533.02 14.94 o 1 -1 2 2148.42 2195.70 13.68 o 2 -1 2 754.38 779.53 9.91 o 3 -1 2 1727.80 1807.52 17.13 o 4 -1 2 3393.70 3571.29 44.63 o 5 -1 2 889.84 945.28 10.83 o 6 -1 2 1565.27 1519.69 14.12 o 7 -1 2 30.12 31.93 5.63 o 8 -1 2 29.23 26.19 6.30 o 9 -1 2 1249.30 1224.58 25.96 o 10 -1 2 73.66 67.01 15.65 o 11 -1 2 182.52 204.29 17.42 o 12 -1 2 636.43 554.37 22.30 o 13 -1 2 48.36 51.66 25.69 o 14 -1 2 135.37 123.32 29.37 o -15 0 2 1103.13 1107.15 17.63 o -14 0 2 16.69 21.93 10.58 o -13 0 2 1626.59 1666.40 18.92 o -12 0 2 21.75 20.39 8.42 o -11 0 2 950.73 955.73 12.97 o -10 0 2 74.62 78.24 5.55 o -9 0 2 541.85 524.70 8.66 o -8 0 2 116.44 124.90 4.59 o -7 0 2 2.67 3.60 3.89 o -6 0 2 2308.51 2347.37 13.70 o -5 0 2 9086.69 9229.36 20.32 o -4 0 2 115.42 113.16 2.51 o -3 0 2 370.61 387.68 5.06 o -2 0 2 2035.04 2074.94 11.84 o -1 0 2 33.13 34.94 2.55 o 0 0 2 900.07 953.58 8.65 o 1 0 2 1130.07 1166.95 12.08 o 2 0 2 786.78 832.76 8.12 o 3 0 2 3.10 3.52 1.72 o 4 0 2 9737.16 9841.65 24.17 o 5 0 2 1609.17 1675.32 9.90 o 6 0 2 1915.49 1955.87 17.04 o 7 0 2 34.93 33.55 3.68 o 8 0 2 28.89 19.72 4.47 o 9 0 2 80.24 77.69 5.15 o 10 0 2 221.99 219.72 6.04 o 11 0 2 800.19 800.45 13.99 o 12 0 2 192.61 195.12 9.52 o 13 0 2 115.78 136.21 14.97 o 14 0 2 18.94 35.55 18.53 o -15 1 2 400.69 426.96 13.45 o -14 1 2 97.92 90.93 15.92 o -13 1 2 79.67 66.55 13.26 o -12 1 2 58.32 51.03 8.66 o -11 1 2 50.14 45.53 7.43 o -10 1 2 1859.60 1832.13 16.18 o -9 1 2 1370.90 1334.17 15.82 o -8 1 2 920.39 923.88 10.22 o -7 1 2 1011.42 1045.42 7.14 o -6 1 2 1360.70 1343.46 13.44 o -5 1 2 1221.71 1233.75 8.29 o -4 1 2 673.64 674.93 7.94 o -3 1 2 116.15 109.20 5.50 o -2 1 2 6630.39 6993.64 89.63 o -1 1 2 4266.06 4522.36 13.91 o 0 1 2 1480.37 1557.88 11.43 o 1 1 2 2178.44 2248.13 8.54 o 2 1 2 781.06 804.51 14.47 o 3 1 2 1757.43 1839.73 13.29 o 4 1 2 3368.16 3611.09 13.89 o 5 1 2 899.52 971.06 8.15 o 6 1 2 1543.78 1492.72 11.11 o 7 1 2 28.93 32.26 4.51 o 8 1 2 31.60 28.74 4.89 o 9 1 2 1243.30 1214.00 13.77 o 10 1 2 71.43 65.72 7.39 o 11 1 2 181.31 185.34 8.76 o 12 1 2 634.04 623.10 12.38 o 13 1 2 52.18 48.59 12.09 o 14 1 2 135.66 143.35 14.53 o -14 2 2 643.12 655.72 24.12 o -13 2 2 23.38 38.80 17.48 o -12 2 2 425.20 388.85 16.71 o -11 2 2 478.13 475.52 17.29 o -10 2 2 485.58 471.50 11.51 o -9 2 2 3.24 6.34 5.76 o -8 2 2 1598.16 1606.96 25.60 o -7 2 2 172.92 159.58 9.38 o -6 2 2 66.05 60.28 8.76 o -5 2 2 107.42 112.41 8.46 o -4 2 2 716.94 750.13 15.48 o -3 2 2 4824.94 5036.48 28.88 o -2 2 2 1499.98 1487.31 16.94 o -1 2 2 280.59 293.71 7.87 o 0 2 2 216.25 215.94 4.03 o 1 2 2 453.15 471.76 7.29 o 2 2 2 435.51 459.01 5.31 o 3 2 2 1609.25 1690.41 12.42 o 4 2 2 204.52 214.94 11.31 o 5 2 2 330.06 310.29 6.33 o 6 2 2 221.86 211.41 10.41 o 7 2 2 1591.83 1587.36 14.66 o 8 2 2 860.81 851.77 14.63 o 9 2 2 297.05 305.69 9.92 o 10 2 2 344.60 343.41 11.70 o 11 2 2 223.24 220.78 10.92 o 12 2 2 478.01 470.68 20.61 o 13 2 2 300.22 288.45 17.16 o -12 3 2 794.48 858.77 26.22 o -11 3 2 495.52 528.21 16.05 o -10 3 2 13.63 8.80 14.41 o -9 3 2 32.50 47.22 15.94 o -8 3 2 214.93 202.43 15.38 o -7 3 2 212.15 218.61 14.13 o -6 3 2 274.20 279.65 13.10 o -5 3 2 572.55 534.44 16.74 o -4 3 2 492.40 484.18 15.73 o -3 3 2 255.41 264.93 6.95 o -2 3 2 121.88 116.46 6.44 o -1 3 2 998.31 1022.33 14.56 o 0 3 2 1942.83 1956.73 13.95 o 1 3 2 361.74 367.37 14.61 o 2 3 2 71.79 74.28 8.24 o 3 3 2 1275.76 1273.67 26.29 o 4 3 2 131.15 111.65 9.02 o 5 3 2 41.91 45.42 10.17 o 6 3 2 203.55 202.43 20.33 o 7 3 2 243.71 242.69 15.93 o 8 3 2 10.06 20.79 10.76 o 9 3 2 595.93 609.37 14.53 o 10 3 2 273.83 280.98 25.93 o 11 3 2 265.09 303.51 19.68 o -8 4 2 142.58 115.28 32.15 o -7 4 2 158.04 122.06 18.20 o -6 4 2 161.42 169.94 19.20 o -5 4 2 206.81 210.68 19.98 o -4 4 2 62.43 63.50 17.86 o -3 4 2 74.14 78.41 11.37 o -2 4 2 169.56 155.32 13.53 o -1 4 2 43.51 25.09 16.72 o 0 4 2 29.63 18.50 15.83 o 1 4 2 106.14 108.82 23.44 o 2 4 2 441.90 466.46 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