#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:06:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181141 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222030.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_2222030_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Bhuiyan, M. Delower H.' 'Kay, Andrew J.' _publ_section_title ; 2-(4-{3-[1-(3-Bromopropyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-enyl}-3-cyano-5,5-dimethyl-2,5-dihydrofuran-2-ylidene)malononitrile ; _journal_coeditor_code HB2973 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1315 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.175 _cell_angle_gamma 90.000 _cell_length_a 10.2349 _cell_length_b 9.4017 _cell_length_c 24.4524 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file hb2973Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DRGB in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.10 _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+1/2' '-x, -y, -z' '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 40978.82 47269.46 442.55 o 3 0 0 3337.45 3754.07 42.22 o 4 0 0 1942.90 2181.17 32.36 o 5 0 0 37.88 42.64 9.27 o 6 0 0 13.01 6.47 12.07 o 7 0 0 527.24 564.85 21.30 o 8 0 0 487.29 518.20 39.17 o 9 0 0 420.35 465.93 24.79 o 10 0 0 31.75 1.54 22.70 o 11 0 0 1280.31 1368.95 54.35 o 12 0 0 2962.18 3202.84 70.36 o 13 0 0 453.75 610.33 73.07 o 14 0 0 144.96 170.87 45.12 o 1 1 0 175.84 185.46 3.59 o 2 1 0 26.16 28.53 4.01 o 3 1 0 7136.11 8237.92 56.87 o 4 1 0 7184.33 7965.88 65.06 o 5 1 0 1861.74 1951.07 19.74 o 6 1 0 7078.42 7925.00 68.16 o 7 1 0 2935.03 3049.66 28.69 o 8 1 0 2068.23 2206.96 23.56 o 9 1 0 1135.67 1139.64 16.02 o 10 1 0 57.31 42.25 10.82 o 11 1 0 9.43 1.53 12.72 o 12 1 0 15.33 19.98 20.21 o 13 1 0 9.40 25.23 27.86 o 14 1 0 125.25 131.81 34.38 o 0 2 0 31281.42 34448.22 533.23 o 1 2 0 153.67 263.34 12.20 o 2 2 0 351.19 380.23 6.33 o 3 2 0 5558.18 6067.45 43.38 o 4 2 0 495.05 573.27 8.13 o 5 2 0 272.33 243.21 7.10 o 6 2 0 60.06 66.34 7.05 o 7 2 0 313.86 401.93 11.46 o 8 2 0 831.32 885.21 13.65 o 9 2 0 386.43 444.20 15.55 o 10 2 0 66.55 61.94 11.50 o 11 2 0 2421.36 2555.62 44.97 o 12 2 0 346.54 391.56 17.06 o 13 2 0 286.03 298.43 18.80 o 14 2 0 7.67 -5.02 27.07 o 1 3 0 11878.35 13179.04 89.11 o 2 3 0 110.05 144.08 3.94 o 3 3 0 6191.59 6933.60 54.28 o 4 3 0 2000.10 2060.44 16.43 o 5 3 0 6487.97 7162.83 54.92 o 6 3 0 749.89 815.69 11.20 o 7 3 0 1960.39 2015.32 21.88 o 8 3 0 248.47 295.56 11.30 o 9 3 0 204.34 185.42 12.65 o 10 3 0 5.69 2.82 12.22 o 11 3 0 368.11 420.59 17.37 o 12 3 0 8.39 21.42 16.31 o 13 3 0 24.66 17.87 21.69 o 0 4 0 2340.74 2537.95 50.68 o 1 4 0 84.52 154.66 4.05 o 2 4 0 3009.26 3041.71 24.02 o 3 4 0 614.97 621.45 19.24 o 4 4 0 237.88 337.47 9.40 o 5 4 0 49.85 45.70 8.65 o 6 4 0 2.58 -9.81 6.54 o 7 4 0 7.77 -2.28 4.93 o 8 4 0 166.57 136.16 11.97 o 9 4 0 545.82 530.62 16.27 o 10 4 0 26.60 38.62 13.90 o 11 4 0 1132.05 1124.49 26.31 o 12 4 0 54.13 39.39 17.45 o 13 4 0 200.16 183.88 21.68 o 1 5 0 831.92 799.76 13.93 o 2 5 0 522.51 597.26 15.54 o 3 5 0 84.47 139.68 10.16 o 4 5 0 1732.93 1562.36 15.43 o 6 5 0 80.66 178.41 8.48 o 7 5 0 75.26 137.11 7.59 o 8 5 0 474.96 477.60 12.99 o 9 5 0 4.56 2.12 9.69 o 10 5 0 600.97 575.87 19.85 o 11 5 0 46.85 45.58 16.80 o 12 5 0 8.61 28.71 18.61 o 13 5 0 3.36 17.59 21.15 o 0 6 0 470.09 635.94 36.09 o 1 6 0 2309.36 2307.16 27.37 o 2 6 0 428.12 477.07 11.51 o 3 6 0 152.98 174.53 12.68 o 4 6 0 1669.90 1792.89 19.33 o 5 6 0 14.67 10.86 10.61 o 6 6 0 337.57 357.64 18.38 o 7 6 0 198.92 249.15 16.51 o 8 6 0 27.70 74.57 10.72 o 9 6 0 208.43 262.35 12.74 o 10 6 0 449.63 514.06 15.20 o 11 6 0 86.33 125.72 18.89 o 12 6 0 745.65 763.37 28.33 o 1 7 0 2.14 -8.80 10.78 o 2 7 0 2043.04 1890.67 23.57 o 3 7 0 73.40 59.93 8.79 o 4 7 0 1097.40 1167.00 17.86 o 5 7 0 2424.81 2318.75 30.45 o 6 7 0 587.19 663.57 16.71 o 7 7 0 474.74 545.66 14.77 o 8 7 0 151.50 189.08 12.87 o 9 7 0 4.90 -1.66 12.23 o 10 7 0 75.46 82.76 13.93 o 11 7 0 11.08 -19.00 20.44 o 12 7 0 70.89 39.74 23.25 o 0 8 0 1710.32 1690.39 68.71 o 1 8 0 1010.06 1032.23 20.78 o 2 8 0 855.58 804.20 15.92 o 3 8 0 418.81 486.72 16.38 o 4 8 0 193.30 213.83 13.35 o 5 8 0 120.94 90.11 11.48 o 6 8 0 71.98 105.02 18.31 o 7 8 0 251.94 213.97 14.03 o 8 8 0 219.14 216.81 14.90 o 9 8 0 6.41 -21.11 14.07 o 10 8 0 31.89 29.98 17.04 o 11 8 0 14.63 -15.17 16.07 o 1 9 0 55.66 57.62 10.66 o 2 9 0 141.05 191.61 14.06 o 3 9 0 276.35 257.28 13.64 o 4 9 0 1496.11 1317.67 26.07 o 5 9 0 1582.43 1468.16 35.34 o 6 9 0 919.27 897.00 24.78 o 7 9 0 667.53 699.23 20.14 o 8 9 0 608.89 602.01 19.83 o 9 9 0 373.65 382.68 20.97 o 10 9 0 10.36 -8.66 18.95 o 0 10 0 1338.15 1313.40 32.32 o 1 10 0 2831.82 2552.48 43.16 o 2 10 0 364.20 353.76 16.82 o 3 10 0 534.30 520.23 17.43 o 4 10 0 427.21 404.87 16.72 o 5 10 0 4.54 37.61 17.54 o 6 10 0 44.37 75.98 18.06 o 7 10 0 248.85 202.95 17.72 o 8 10 0 88.11 63.28 19.56 o 9 10 0 135.55 109.25 20.51 o 1 11 0 53.01 137.26 23.67 o 2 11 0 176.08 181.28 16.19 o 3 11 0 700.08 654.49 19.89 o 4 11 0 254.06 278.56 20.50 o 5 11 0 340.69 375.72 22.39 o 6 11 0 87.91 71.01 20.46 o 7 11 0 202.37 155.28 22.20 o 0 12 0 177.51 202.18 35.02 o 1 12 0 149.23 154.80 23.44 o 2 12 0 17.65 27.82 22.88 o 3 12 0 266.67 254.26 34.20 o 4 12 0 41.07 122.11 23.62 o 5 12 0 35.34 107.09 24.35 o 6 12 0 32.33 121.81 27.73 o 1 13 0 3.58 138.49 53.63 o 2 13 0 63.51 30.32 25.86 o -14 1 1 144.33 126.56 37.95 o -13 1 1 113.93 73.79 26.82 o -12 1 1 205.99 229.62 22.58 o -11 1 1 696.43 709.19 19.55 o -10 1 1 253.40 232.29 11.42 o -9 1 1 969.52 900.26 13.90 o -8 1 1 30.48 14.04 6.06 o -7 1 1 1073.77 956.72 12.64 o -6 1 1 863.88 791.66 20.86 o -5 1 1 89.77 85.35 6.16 o -4 1 1 208.88 208.13 8.34 o -3 1 1 2489.80 2478.47 17.97 o -2 1 1 8846.97 8325.37 54.30 o -1 1 1 1040.25 1055.22 30.78 o 1 1 1 2268.74 1886.69 32.85 o 2 1 1 2070.86 1805.05 11.99 o 3 1 1 213.42 290.25 5.08 o 4 1 1 2519.08 2292.82 19.29 o 5 1 1 201.72 250.99 5.70 o 6 1 1 1159.42 1206.06 15.10 o 7 1 1 209.25 235.50 9.38 o 8 1 1 189.41 192.27 10.61 o 9 1 1 14.56 5.78 7.18 o 10 1 1 276.33 281.91 11.99 o 11 1 1 1.27 -1.86 11.02 o 12 1 1 26.50 38.45 20.53 o 13 1 1 62.57 82.02 26.75 o 14 1 1 14.09 10.32 34.00 o -14 2 1 84.30 64.96 46.66 o -13 2 1 12.77 -6.22 16.26 o -12 2 1 46.56 52.95 14.40 o -11 2 1 485.83 531.35 17.90 o -10 2 1 110.39 115.31 11.37 o -9 2 1 621.38 591.36 14.59 o -8 2 1 983.45 887.70 13.48 o -7 2 1 1369.50 1162.58 14.53 o -6 2 1 1067.27 939.26 11.93 o -5 2 1 1702.37 1500.81 14.81 o -4 2 1 334.40 245.56 8.34 o -3 2 1 780.18 623.82 6.38 o -2 2 1 1915.43 1736.32 12.36 o -1 2 1 149.69 108.24 2.42 o 0 2 1 4907.57 4239.45 30.60 o 1 2 1 11.13 5.47 1.61 o 2 2 1 3599.29 3914.63 25.57 o 3 2 1 1387.55 1159.45 9.27 o 4 2 1 2131.77 1758.98 14.91 o 5 2 1 1244.21 958.61 11.25 o 6 2 1 1390.53 1198.24 13.65 o 7 2 1 2298.16 2002.50 23.13 o 8 2 1 1346.72 1167.33 16.61 o 9 2 1 22.85 8.41 10.67 o 10 2 1 21.77 10.47 11.53 o 11 2 1 33.68 67.22 16.65 o 12 2 1 6.78 -15.69 14.10 o 13 2 1 61.67 54.56 16.26 o 14 2 1 26.38 47.87 39.30 o -13 3 1 12.87 -2.83 18.19 o -12 3 1 71.01 83.56 16.74 o -11 3 1 1095.68 1070.78 24.33 o -10 3 1 391.51 388.02 15.44 o -9 3 1 336.16 297.86 13.34 o -8 3 1 788.64 748.45 15.17 o -7 3 1 2178.36 2011.57 21.76 o -6 3 1 972.86 880.42 13.20 o -5 3 1 328.81 370.69 13.43 o -4 3 1 390.96 341.08 5.47 o -3 3 1 5861.84 5593.10 42.89 o -2 3 1 2220.04 1855.57 14.89 o -1 3 1 3284.69 2619.67 23.91 o 0 3 1 14382.00 12813.38 93.01 o 1 3 1 21828.76 19878.34 134.15 o 2 3 1 5579.46 4871.93 38.68 o 3 3 1 914.16 578.08 6.57 o 4 3 1 598.04 440.50 6.53 o 5 3 1 2692.87 2427.35 20.18 o 6 3 1 213.48 231.17 7.62 o 7 3 1 63.71 46.48 9.97 o 8 3 1 531.69 452.37 12.06 o 9 3 1 888.68 811.54 18.14 o 10 3 1 848.48 803.47 21.70 o 11 3 1 687.93 693.17 20.23 o 12 3 1 493.59 518.16 20.31 o 13 3 1 409.40 442.31 27.16 o -13 4 1 134.46 143.11 20.90 o -12 4 1 197.34 198.29 18.89 o -11 4 1 501.17 554.80 20.61 o -10 4 1 175.87 162.19 15.21 o -9 4 1 511.93 532.88 17.81 o -8 4 1 13.66 -7.65 12.89 o -7 4 1 1342.08 1235.29 14.33 o -6 4 1 1096.45 882.91 10.96 o -5 4 1 6041.16 5785.93 45.32 o -4 4 1 7510.94 6790.40 55.57 o -3 4 1 13273.90 12925.58 97.47 o -2 4 1 2361.69 1778.43 15.46 o -1 4 1 231.65 168.37 4.18 o 0 4 1 651.74 663.13 8.35 o 1 4 1 2062.37 2212.65 21.71 o 2 4 1 2100.55 1952.86 16.19 o 3 4 1 3037.56 2907.95 23.93 o 4 4 1 1768.89 1504.48 15.79 o 5 4 1 5389.25 5128.28 40.10 o 6 4 1 458.20 380.17 10.02 o 7 4 1 1807.05 1642.53 15.78 o 8 4 1 561.50 509.08 15.51 o 9 4 1 1733.57 1598.26 25.77 o 10 4 1 102.36 101.69 14.48 o 11 4 1 126.50 175.59 16.17 o 12 4 1 78.85 70.12 17.95 o 13 4 1 0.18 -7.41 19.49 o -13 5 1 128.93 138.08 23.31 o -12 5 1 672.45 715.08 25.23 o -11 5 1 1259.55 1275.25 28.63 o -10 5 1 646.94 697.75 25.28 o -9 5 1 318.96 318.21 16.25 o -8 5 1 443.43 456.55 12.79 o -7 5 1 134.60 104.09 8.07 o -6 5 1 5.63 -2.67 6.81 o -5 5 1 31.80 29.01 4.99 o -4 5 1 1111.50 1020.56 16.77 o -3 5 1 3280.15 3035.38 27.91 o -2 5 1 1950.44 1658.79 23.86 o -1 5 1 1863.57 1441.13 17.05 o 0 5 1 12034.61 11647.36 120.78 o 1 5 1 7348.60 6739.01 59.90 o 2 5 1 9559.83 8968.04 72.63 o 3 5 1 2744.86 2283.40 21.88 o 4 5 1 2392.68 2079.59 21.64 o 5 5 1 813.58 752.67 10.20 o 6 5 1 2014.53 1976.66 18.08 o 7 5 1 178.40 160.01 8.63 o 8 5 1 155.90 149.19 9.69 o 9 5 1 1430.21 1385.77 20.87 o 10 5 1 13.16 7.66 15.41 o 11 5 1 436.52 479.77 20.76 o 12 5 1 79.46 89.59 19.08 o 13 5 1 192.23 150.41 23.15 o -12 6 1 56.12 77.30 21.48 o -11 6 1 99.54 89.12 19.36 o -10 6 1 72.67 53.22 13.26 o -9 6 1 7.33 5.17 10.93 o -8 6 1 26.12 -5.17 10.52 o -7 6 1 1652.46 1512.69 24.20 o -6 6 1 2435.70 2327.53 26.87 o -5 6 1 2259.05 2134.04 20.96 o -4 6 1 5342.44 5397.02 50.34 o -3 6 1 2388.82 2260.78 21.45 o -2 6 1 2142.42 1965.13 23.68 o -1 6 1 654.01 592.53 15.95 o 0 6 1 247.66 279.04 9.12 o 1 6 1 4.77 -6.21 7.02 o 2 6 1 906.54 805.29 13.66 o 3 6 1 696.03 722.89 12.63 o 4 6 1 305.78 304.18 16.37 o 5 6 1 5239.03 5065.65 43.68 o 6 6 1 5412.35 5043.72 48.40 o 7 6 1 814.13 766.84 17.63 o 8 6 1 2924.15 2791.56 34.08 o 9 6 1 610.13 607.29 16.74 o 10 6 1 205.93 227.82 13.33 o 11 6 1 4.64 -7.49 18.24 o 12 6 1 4.89 -8.03 19.78 o -12 7 1 19.97 -28.34 25.02 o -11 7 1 146.77 119.56 16.87 o -10 7 1 5.39 -7.33 14.90 o -9 7 1 134.48 120.09 13.26 o -8 7 1 18.62 9.51 12.30 o -7 7 1 89.20 83.33 11.62 o -6 7 1 2.06 24.54 15.00 o -5 7 1 692.64 673.70 15.95 o -4 7 1 8.50 15.59 13.28 o -3 7 1 1361.37 1385.43 16.89 o -2 7 1 951.44 895.94 20.10 o -1 7 1 1580.50 1399.47 20.04 o 0 7 1 3783.68 3665.55 44.23 o 1 7 1 1098.88 1047.67 18.15 o 2 7 1 2202.83 2120.35 25.30 o 3 7 1 202.22 187.02 11.08 o 4 7 1 245.24 263.59 9.49 o 5 7 1 506.47 489.47 12.54 o 6 7 1 30.55 35.56 11.02 o 7 7 1 147.67 104.90 11.78 o 8 7 1 220.17 223.25 13.19 o 9 7 1 309.39 291.25 14.43 o 10 7 1 58.46 49.00 13.71 o 11 7 1 188.44 196.89 17.40 o 12 7 1 182.70 180.60 23.54 o -11 8 1 44.26 49.37 16.33 o -10 8 1 0.31 30.42 17.20 o -9 8 1 7.63 4.10 16.48 o -8 8 1 33.99 75.86 16.13 o -7 8 1 172.97 216.49 14.52 o -6 8 1 715.43 715.77 23.70 o -5 8 1 789.69 765.65 19.94 o -4 8 1 16.22 31.30 12.85 o -3 8 1 2140.39 1908.31 27.23 o -2 8 1 34.13 62.49 9.21 o -1 8 1 336.45 392.36 11.87 o 0 8 1 92.55 94.29 9.83 o 1 8 1 121.30 138.82 10.05 o 2 8 1 274.71 305.45 12.25 o 3 8 1 524.68 515.18 15.64 o 4 8 1 229.69 202.51 11.18 o 5 8 1 5.90 -9.58 12.43 o 6 8 1 1756.11 1610.32 26.61 o 7 8 1 262.55 319.32 14.36 o 8 8 1 370.65 389.09 15.62 o 9 8 1 260.54 275.56 15.74 o 10 8 1 0.38 15.86 15.33 o 11 8 1 39.55 27.62 18.26 o -10 9 1 72.89 25.47 16.98 o -9 9 1 3.07 23.82 18.17 o -8 9 1 82.19 110.07 17.87 o -7 9 1 11.85 12.88 14.85 o -6 9 1 27.04 54.59 16.21 o -5 9 1 78.91 139.42 19.77 o -4 9 1 234.46 239.44 21.97 o -3 9 1 61.38 156.90 16.32 o -2 9 1 121.47 177.18 14.02 o 0 9 1 774.72 696.15 17.55 o 1 9 1 107.56 202.22 15.23 o 2 9 1 388.11 322.27 13.76 o 3 9 1 57.38 58.14 12.20 o 4 9 1 7.51 33.09 12.48 o 5 9 1 49.21 122.11 22.98 o 6 9 1 192.69 230.67 17.26 o 7 9 1 0.29 61.97 16.19 o 8 9 1 18.22 40.79 16.93 o 9 9 1 3.97 17.68 16.33 o 10 9 1 4.19 11.83 19.48 o -9 10 1 31.95 36.44 18.26 o -8 10 1 1.23 5.62 18.93 o -7 10 1 99.26 79.54 23.07 o -6 10 1 1.08 50.60 18.10 o -5 10 1 85.55 68.88 17.75 o -4 10 1 107.67 111.25 14.66 o -3 10 1 122.13 138.57 15.41 o -2 10 1 1.46 44.72 20.39 o -1 10 1 45.83 109.37 14.83 o 0 10 1 322.11 318.55 14.63 o 1 10 1 49.32 112.47 16.12 o 2 10 1 2.05 80.93 23.49 o 3 10 1 39.99 73.70 14.04 o 4 10 1 7.17 46.33 17.30 o 5 10 1 103.32 134.98 18.97 o 6 10 1 124.52 155.34 24.97 o 7 10 1 109.26 154.86 17.40 o 8 10 1 5.05 6.14 17.35 o 9 10 1 16.28 -15.81 19.72 o -7 11 1 8.56 6.55 21.33 o -6 11 1 30.65 55.54 22.50 o -5 11 1 51.45 94.53 24.70 o -4 11 1 251.67 228.82 30.05 o -3 11 1 84.03 105.70 17.02 o -2 11 1 186.55 210.96 18.95 o -1 11 1 452.13 463.08 35.02 o 0 11 1 149.24 175.22 21.89 o 1 11 1 489.41 489.09 21.53 o 2 11 1 255.16 247.72 16.67 o 3 11 1 146.41 163.82 16.48 o 4 11 1 259.45 223.06 27.50 o 5 11 1 13.62 48.93 19.54 o 6 11 1 0.48 17.88 19.75 o 7 11 1 113.09 116.29 18.66 o -6 12 1 623.69 640.19 27.17 o -5 12 1 389.78 405.18 24.48 o -4 12 1 604.65 556.09 25.04 o -3 12 1 306.89 358.65 29.67 o -2 12 1 541.78 514.38 24.55 o -1 12 1 102.94 70.80 20.69 o 0 12 1 107.02 65.94 26.96 o 1 12 1 225.91 250.46 24.31 o 2 12 1 29.10 80.01 27.06 o 3 12 1 54.88 60.47 26.65 o 4 12 1 51.55 152.82 31.30 o 5 12 1 299.53 302.84 23.40 o -2 13 1 14.35 -12.47 23.01 o -1 13 1 25.60 -7.86 23.37 o 0 13 1 540.78 504.14 24.80 o 1 13 1 864.74 859.99 34.23 o 2 13 1 112.21 117.46 28.79 o -14 0 2 315.01 391.24 48.37 o -13 0 2 230.00 138.31 42.33 o -12 0 2 27.09 23.67 31.69 o -11 0 2 2110.40 2178.10 58.94 o -10 0 2 628.96 766.90 31.72 o -9 0 2 2743.55 2765.78 89.05 o -8 0 2 3140.51 3244.59 62.50 o -7 0 2 4459.76 4596.63 73.66 o -6 0 2 1785.50 1948.60 32.27 o -5 0 2 7458.06 8656.99 117.90 o -4 0 2 122.72 171.71 8.15 o -3 0 2 1906.77 2004.49 23.76 o -2 0 2 4666.33 5312.38 45.33 o -1 0 2 844.83 626.59 19.82 o 1 0 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