#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:13:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181152 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223150.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_2223150_Fobs loop_ _publ_author_name 'Kim, Nam-Ho' 'Hwang, In-Chul' 'Ha, Kwang' _publ_section_title ; 4,11-Diaza-1,8-diazoniacyclotetradecane dichloride hemihydrate ; _journal_coeditor_code LH2872 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2128 _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 97.840 _cell_angle_gamma 90.000 _cell_length_a 6.8275 _cell_length_b 14.0709 _cell_length_c 16.0548 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7984 _cod_data_source_file lh2872Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (H2-cyclam)Cl2.0.5H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.69 _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 1 0 0 1.15 -8.35 8.35 o 2 0 0 19782.24 19063.08 307.26 o 3 0 0 68.95 78.97 32.11 o 4 0 0 34.03 42.81 19.64 o 5 0 0 252.91 173.84 39.52 o 6 0 0 142.36 112.75 36.41 o 7 0 0 0.01 -23.79 23.79 o 8 0 0 55.25 88.63 52.94 o 1 1 0 2310.08 2019.97 42.60 o 2 1 0 1562.79 1569.44 52.56 o 3 1 0 2261.80 2097.35 72.83 o 4 1 0 413.41 375.48 38.04 o 5 1 0 340.04 308.35 38.83 o 6 1 0 45.49 6.65 15.72 o 7 1 0 44.38 20.62 16.17 o 8 1 0 46.17 101.75 26.73 o 0 2 0 9458.67 9698.23 125.60 o 1 2 0 665.17 753.05 29.39 o 2 2 0 7892.37 7911.25 119.66 o 3 2 0 969.67 934.98 54.64 o 4 2 0 183.32 198.84 30.99 o 5 2 0 5.52 17.26 13.65 o 6 2 0 53.52 48.80 17.57 o 7 2 0 11.14 10.74 18.15 o 8 2 0 16.54 14.22 29.72 o 1 3 0 7688.66 7823.16 119.20 o 2 3 0 2630.57 2578.28 68.35 o 3 3 0 356.74 344.02 34.71 o 4 3 0 3347.63 3399.71 108.35 o 5 3 0 19.64 27.48 19.53 o 6 3 0 115.00 101.45 20.38 o 7 3 0 157.63 137.83 37.64 o 8 3 0 0.01 14.92 42.10 o 0 4 0 911.36 901.29 58.01 o 1 4 0 4636.53 4824.71 103.40 o 2 4 0 59.75 68.87 10.06 o 3 4 0 140.19 140.85 22.14 o 4 4 0 289.97 301.80 38.44 o 5 4 0 751.38 759.11 59.44 o 6 4 0 121.42 118.91 25.21 o 7 4 0 195.62 193.62 52.13 o 8 4 0 1.99 23.98 80.62 o 1 5 0 1.15 12.95 7.98 o 2 5 0 3176.30 3122.95 100.24 o 3 5 0 43.02 35.95 13.10 o 4 5 0 289.70 327.32 40.18 o 5 5 0 336.74 283.55 49.65 o 6 5 0 471.44 394.08 54.89 o 7 5 0 141.94 151.41 45.40 o 8 5 0 10.69 14.61 32.93 o 0 6 0 0.44 -2.68 25.03 o 1 6 0 596.59 607.23 51.70 o 2 6 0 67.94 68.23 15.67 o 3 6 0 73.99 72.21 12.00 o 4 6 0 38.82 35.29 20.95 o 5 6 0 681.60 594.16 77.96 o 6 6 0 123.89 96.49 42.09 o 7 6 0 76.90 104.68 111.22 o 1 7 0 175.69 158.64 26.59 o 2 7 0 1894.49 1824.96 89.59 o 3 7 0 120.98 109.45 18.08 o 4 7 0 219.19 232.10 45.19 o 5 7 0 0.51 -25.71 25.71 o 6 7 0 29.14 61.07 33.66 o 7 7 0 20.77 -12.92 27.42 o 0 8 0 958.03 977.69 90.45 o 1 8 0 2186.06 2348.40 85.76 o 2 8 0 758.58 685.31 66.76 o 3 8 0 456.92 562.58 44.73 o 4 8 0 131.55 118.38 30.60 o 5 8 0 18.54 18.71 20.08 o 6 8 0 62.67 43.54 29.75 o 7 8 0 0.98 32.98 32.22 o 1 9 0 21.74 1.24 9.76 o 2 9 0 101.37 112.75 28.22 o 3 9 0 13.37 -16.65 19.39 o 4 9 0 3.12 -5.76 10.16 o 5 9 0 62.49 43.32 34.74 o 6 9 0 27.24 -4.46 29.06 o 7 9 0 0.26 58.48 35.86 o 0 10 0 1188.00 1401.46 128.20 o 1 10 0 1.56 -11.23 11.23 o 2 10 0 276.67 265.91 43.60 o 3 10 0 203.19 263.09 47.56 o 4 10 0 0.02 -11.01 11.01 o 5 10 0 5.74 22.21 31.67 o 6 10 0 14.35 -30.01 30.01 o 1 11 0 46.07 41.47 15.07 o 2 11 0 14.60 0.53 19.19 o 3 11 0 104.06 86.50 26.23 o 4 11 0 2.30 33.35 25.51 o 5 11 0 2.04 5.63 28.54 o 6 11 0 8.56 12.10 32.49 o 0 12 0 0.00 17.58 52.08 o 1 12 0 1.16 -9.78 14.77 o 2 12 0 144.49 193.17 31.79 o 3 12 0 2.40 -18.54 18.54 o 4 12 0 43.42 113.26 48.05 o 5 12 0 0.01 25.67 32.30 o 6 12 0 11.61 -1.63 34.73 o 1 13 0 13.44 17.52 20.18 o 2 13 0 2.45 -3.86 17.65 o 3 13 0 0.60 -15.11 30.22 o 4 13 0 17.43 55.34 31.79 o 5 13 0 3.46 -35.14 35.14 o 0 14 0 32.89 39.53 43.64 o 1 14 0 12.26 3.66 22.75 o 2 14 0 4.71 -20.44 20.44 o 3 14 0 0.77 -44.41 66.97 o 4 14 0 5.51 -10.32 40.03 o 5 14 0 0.25 -11.68 43.74 o 1 15 0 0.03 6.88 24.81 o 2 15 0 5.59 8.83 50.34 o 3 15 0 45.56 4.20 37.75 o 4 15 0 0.35 -43.15 43.15 o 0 16 0 7.89 -3.52 38.28 o 1 16 0 39.09 46.80 30.44 o 2 16 0 0.51 -29.67 45.06 o 3 16 0 9.86 -6.87 45.25 o 1 17 0 0.04 41.22 33.59 o 2 17 0 0.82 15.09 54.38 o -8 1 1 3.12 35.33 20.32 o -7 1 1 1.06 -11.75 16.35 o -6 1 1 75.82 76.78 19.53 o -5 1 1 65.93 65.70 20.04 o -4 1 1 1563.60 1492.01 95.76 o -3 1 1 1.28 5.25 11.21 o -2 1 1 6422.53 6568.39 133.56 o -1 1 1 396.24 333.07 22.83 o 1 1 1 29.07 33.68 6.64 o 2 1 1 49.61 44.20 11.23 o 3 1 1 586.85 512.47 37.52 o 4 1 1 1580.75 1659.72 69.32 o 5 1 1 39.62 42.39 15.72 o 6 1 1 39.02 30.17 14.52 o 7 1 1 55.04 30.18 21.61 o 8 1 1 17.63 1.25 50.69 o -8 2 1 46.68 40.16 29.00 o -7 2 1 226.33 229.11 34.18 o -6 2 1 207.60 192.08 31.80 o -5 2 1 15.53 35.76 15.61 o -4 2 1 111.20 93.44 22.44 o -3 2 1 388.56 458.75 51.30 o -2 2 1 942.67 818.17 65.53 o -1 2 1 936.64 780.63 35.54 o 0 2 1 1376.51 1435.81 25.12 o 1 2 1 3014.58 3381.36 40.50 o 2 2 1 2386.15 2452.28 65.83 o 3 2 1 6.53 3.42 8.37 o 4 2 1 2430.12 2447.49 81.58 o 5 2 1 154.26 115.90 23.17 o 6 2 1 155.62 146.44 24.85 o 7 2 1 57.59 37.39 21.77 o 8 2 1 8.60 -14.77 51.99 o -8 3 1 0.12 -14.72 29.25 o -7 3 1 8.86 -16.86 29.48 o -6 3 1 1.57 0.76 21.31 o -5 3 1 6.92 -9.22 14.22 o -4 3 1 1636.73 1642.05 81.59 o -3 3 1 108.59 81.84 16.80 o -2 3 1 2867.49 2703.76 51.71 o -1 3 1 4468.20 4358.21 91.70 o 0 3 1 53.22 55.28 7.44 o 1 3 1 2942.97 2790.91 55.25 o 2 3 1 163.36 130.89 19.08 o 3 3 1 961.50 1066.28 58.13 o 4 3 1 679.53 609.79 48.09 o 5 3 1 74.24 99.95 21.22 o 6 3 1 167.74 205.21 33.50 o 7 3 1 136.59 113.69 34.27 o 8 3 1 19.38 -22.48 30.31 o -8 4 1 1.44 3.83 53.16 o -7 4 1 39.17 57.36 21.73 o -6 4 1 37.40 46.97 21.56 o -5 4 1 362.13 303.00 43.64 o -4 4 1 24.70 68.09 18.34 o -3 4 1 278.08 303.27 32.84 o -2 4 1 1395.86 1390.17 45.53 o -1 4 1 1144.23 1126.20 54.65 o 0 4 1 4489.03 4382.53 69.26 o 1 4 1 1785.01 1860.76 49.16 o 2 4 1 241.42 250.68 21.90 o 3 4 1 120.11 98.80 18.04 o 4 4 1 378.67 345.34 41.32 o 5 4 1 57.71 48.93 15.90 o 6 4 1 198.59 117.45 53.35 o 7 4 1 48.85 51.96 47.92 o 8 4 1 62.44 88.57 44.34 o -8 5 1 0.86 20.29 30.57 o -7 5 1 72.57 106.87 36.69 o -6 5 1 13.61 11.07 22.33 o -5 5 1 93.65 88.89 32.89 o -4 5 1 25.01 11.00 13.66 o -3 5 1 2274.59 2421.21 61.63 o -2 5 1 166.53 184.46 31.55 o -1 5 1 222.89 182.20 27.09 o 0 5 1 1012.62 997.28 46.59 o 1 5 1 72.49 66.86 13.37 o 2 5 1 23.37 19.16 9.44 o 3 5 1 1368.35 1355.69 62.55 o 4 5 1 63.83 96.32 25.17 o 5 5 1 58.04 45.94 15.81 o 6 5 1 0.10 -20.21 21.69 o 7 5 1 5.53 16.26 43.13 o 8 5 1 33.75 106.67 41.09 o -7 6 1 30.18 59.76 32.87 o -6 6 1 37.19 58.30 23.88 o -5 6 1 0.55 1.99 26.72 o -4 6 1 1.78 5.11 15.21 o -3 6 1 40.55 45.28 10.41 o -2 6 1 689.36 745.04 62.08 o -1 6 1 0.44 -4.87 7.87 o 0 6 1 0.65 12.18 10.80 o 1 6 1 55.69 41.20 9.08 o 2 6 1 369.11 367.32 35.94 o 3 6 1 395.32 416.21 33.42 o 4 6 1 389.13 357.70 42.51 o 5 6 1 119.66 110.45 28.41 o 6 6 1 17.63 -1.94 43.91 o 7 6 1 14.46 -6.08 34.33 o -7 7 1 51.59 73.49 37.77 o -6 7 1 46.02 15.40 25.41 o -5 7 1 62.50 92.64 28.65 o -4 7 1 74.08 103.01 29.03 o -3 7 1 220.59 142.59 22.67 o -2 7 1 91.40 69.59 25.61 o -1 7 1 5464.04 5881.37 128.96 o 0 7 1 443.03 457.12 41.97 o 1 7 1 478.08 438.87 46.30 o 2 7 1 56.99 41.13 18.89 o 3 7 1 1373.89 1384.63 57.29 o 4 7 1 32.72 33.61 18.53 o 5 7 1 418.19 458.83 83.43 o 6 7 1 19.97 13.21 26.95 o 7 7 1 48.16 2.27 29.05 o -7 8 1 0.83 13.03 31.00 o -6 8 1 90.87 199.09 78.67 o -5 8 1 103.18 36.24 39.18 o -4 8 1 420.27 392.32 84.12 o -3 8 1 0.10 28.80 11.09 o -2 8 1 1416.57 1563.52 95.00 o -1 8 1 263.95 235.10 32.26 o 0 8 1 1224.86 1194.16 69.15 o 1 8 1 260.17 291.40 36.36 o 2 8 1 2036.55 2226.01 103.23 o 3 8 1 27.70 23.64 9.90 o 4 8 1 44.28 17.79 25.71 o 5 8 1 111.61 120.88 43.23 o 6 8 1 21.57 7.14 40.20 o 7 8 1 49.46 41.06 46.19 o -7 9 1 6.98 -33.20 33.20 o -6 9 1 41.49 -25.60 36.39 o -5 9 1 2.13 -4.02 19.55 o -4 9 1 156.24 130.11 24.83 o -3 9 1 7.76 -17.57 17.57 o -2 9 1 30.36 40.14 17.44 o -1 9 1 83.28 91.34 20.83 o 0 9 1 0.07 17.37 11.46 o 1 9 1 0.02 -9.84 9.84 o 2 9 1 1448.97 1678.58 100.41 o 3 9 1 3.70 -10.06 27.11 o 4 9 1 65.22 70.88 21.62 o 5 9 1 39.57 22.79 67.42 o 6 9 1 2.75 37.89 30.49 o 7 9 1 0.06 -23.86 33.80 o -7 10 1 0.22 32.32 47.18 o -6 10 1 10.22 34.84 31.20 o -5 10 1 84.56 92.42 31.29 o -4 10 1 18.79 29.48 13.34 o -3 10 1 1.97 -17.51 17.51 o -2 10 1 5.07 15.20 17.29 o -1 10 1 16.59 27.21 15.39 o 0 10 1 406.94 412.72 48.38 o 1 10 1 1.78 27.33 14.01 o 2 10 1 89.71 70.84 26.43 o 3 10 1 511.63 558.53 68.23 o 4 10 1 5.01 -21.29 36.77 o 5 10 1 5.71 8.09 29.58 o 6 10 1 33.92 7.83 37.84 o -6 11 1 0.62 -2.32 29.56 o -5 11 1 11.61 -15.15 30.69 o -4 11 1 201.41 228.24 33.11 o -3 11 1 22.33 10.40 25.87 o -2 11 1 712.12 700.06 67.46 o -1 11 1 5.33 -12.72 14.23 o 0 11 1 123.67 149.04 25.03 o 1 11 1 0.03 -10.65 16.22 o 2 11 1 261.47 265.57 38.96 o 3 11 1 34.22 53.11 19.77 o 4 11 1 320.49 350.57 72.76 o 5 11 1 2.77 0.10 28.02 o 6 11 1 151.75 177.02 67.52 o -6 12 1 2.62 -2.66 51.05 o -5 12 1 57.44 131.70 51.58 o -4 12 1 30.18 23.44 12.81 o -3 12 1 208.46 213.43 64.77 o -2 12 1 0.21 -23.33 23.33 o -1 12 1 17.78 23.11 15.57 o 0 12 1 6.49 -16.16 16.16 o 1 12 1 401.47 428.43 51.03 o 2 12 1 10.17 -15.71 20.91 o 3 12 1 7.81 1.20 18.39 o 4 12 1 37.41 42.20 68.17 o 5 12 1 23.70 60.42 27.84 o 6 12 1 73.85 197.00 43.67 o -5 13 1 9.10 28.57 51.94 o -4 13 1 103.51 123.30 45.09 o -3 13 1 0.09 -20.89 20.89 o -2 13 1 25.93 16.95 20.59 o -1 13 1 8.56 9.25 19.87 o 0 13 1 29.95 44.60 22.72 o 1 13 1 28.00 20.31 19.66 o 2 13 1 134.25 185.12 33.05 o 3 13 1 1.49 -20.63 30.96 o 4 13 1 61.16 95.13 35.68 o 5 13 1 0.22 -4.22 36.09 o -5 14 1 30.19 38.53 59.43 o -4 14 1 5.02 -22.75 32.88 o -3 14 1 61.99 39.75 24.77 o -2 14 1 6.22 60.77 23.03 o -1 14 1 1.22 31.42 21.88 o 0 14 1 30.82 40.35 21.41 o 1 14 1 78.81 61.50 22.97 o 2 14 1 53.16 78.05 29.65 o 3 14 1 0.00 -28.16 28.16 o 4 14 1 0.42 29.97 43.21 o 5 14 1 0.13 54.68 49.21 o -4 15 1 2.10 -23.27 41.79 o -3 15 1 85.80 113.22 43.27 o -2 15 1 29.21 18.15 46.29 o -1 15 1 12.75 -15.49 22.87 o 0 15 1 4.02 5.26 25.55 o 1 15 1 8.24 4.72 26.91 o 2 15 1 7.92 -6.85 44.29 o 3 15 1 51.40 32.21 42.09 o 4 15 1 1.54 35.48 50.16 o -3 16 1 1.07 31.51 48.91 o -2 16 1 2.86 -3.69 28.65 o -1 16 1 4.10 -39.22 39.22 o 0 16 1 75.85 117.47 33.45 o 1 16 1 2.19 -13.80 30.22 o 2 16 1 0.01 61.80 45.84 o 3 16 1 0.08 -43.85 44.42 o -2 17 1 2.20 54.66 35.01 o -1 17 1 4.82 -21.86 33.10 o 0 17 1 0.11 13.71 39.22 o 1 17 1 25.34 109.55 63.39 o 2 17 1 0.94 -49.72 50.57 o -8 0 2 11.72 -29.48 29.48 o -7 0 2 92.04 70.62 32.33 o -6 0 2 2357.89 2550.36 182.76 o -5 0 2 110.21 105.88 52.24 o -4 0 2 4545.84 5030.81 228.68 o -3 0 2 78.85 49.87 26.34 o -2 0 2 20935.58 21188.75 353.93 o -1 0 2 0.08 -6.39 6.39 o 0 0 2 9761.08 9891.05 111.03 o 1 0 2 28.22 45.74 11.06 o 2 0 2 13639.48 14087.43 203.24 o 3 0 2 65.53 54.59 17.27 o 4 0 2 724.27 736.52 72.64 o 5 0 2 937.51 903.46 89.98 o 6 0 2 34.21 2.99 21.11 o 7 0 2 348.88 422.40 117.58 o 8 0 2 14.56 84.16 51.78 o -8 1 2 17.38 20.53 33.49 o -7 1 2 348.32 405.85 50.11 o -6 1 2 474.63 396.48 53.34 o -5 1 2 1161.82 1282.07 104.44 o -4 1 2 41.83 -1.48 18.33 o -3 1 2 27.87 9.62 19.99 o -2 1 2 706.04 702.95 51.72 o -1 1 2 5780.31 4724.19 50.55 o 0 1 2 60.19 66.67 8.38 o 1 1 2 833.66 663.98 21.92 o 2 1 2 846.92 818.81 34.41 o 3 1 2 454.92 437.32 42.88 o 4 1 2 567.25 576.20 46.60 o 5 1 2 1187.46 1266.31 76.00 o 6 1 2 45.71 49.28 23.27 o 7 1 2 110.84 145.76 48.22 o 8 1 2 15.77 -4.47 66.97 o -8 2 2 5.19 13.83 21.48 o -7 2 2 11.87 -15.80 15.80 o -6 2 2 144.86 136.24 31.01 o -5 2 2 23.90 10.51 15.08 o -4 2 2 1789.56 1746.02 101.28 o -3 2 2 78.50 65.76 34.10 o -2 2 2 1962.83 2026.37 70.00 o -1 2 2 3606.90 3661.71 61.59 o 0 2 2 108.91 98.48 10.23 o 1 2 2 2.67 6.68 4.58 o 2 2 2 1255.38 1278.20 43.17 o 3 2 2 260.27 315.86 35.32 o 4 2 2 366.37 397.05 39.81 o 5 2 2 183.76 207.93 30.97 o 6 2 2 0.03 -12.68 12.68 o 7 2 2 278.22 305.06 51.75 o 8 2 2 23.58 28.55 39.39 o -8 3 2 83.88 120.61 40.20 o -7 3 2 194.86 213.55 40.16 o -6 3 2 265.75 255.98 39.30 o -5 3 2 62.71 17.88 18.40 o -4 3 2 60.76 74.88 26.94 o -3 3 2 112.38 138.21 31.58 o -2 3 2 3682.42 3590.53 71.64 o -1 3 2 4089.12 4114.64 91.86 o 0 3 2 4975.21 5151.59 59.66 o 1 3 2 816.21 784.93 40.78 o 2 3 2 2392.44 2460.16 61.70 o 3 3 2 1463.58 1522.75 57.25 o 4 3 2 1061.43 1199.76 64.51 o 5 3 2 149.64 118.09 24.76 o 6 3 2 243.42 288.47 46.86 o 7 3 2 8.23 27.73 21.60 o 8 3 2 22.14 -27.45 57.96 o -8 4 2 18.67 11.68 29.91 o -7 4 2 0.02 1.79 18.39 o -6 4 2 13.09 -8.15 16.31 o -5 4 2 1666.79 1712.09 93.16 o -4 4 2 89.53 88.33 21.15 o -3 4 2 3376.70 3384.96 94.71 o -2 4 2 430.36 349.70 27.79 o -1 4 2 940.63 917.63 53.94 o 0 4 2 121.47 115.88 12.52 o 1 4 2 2847.76 3079.57 59.89 o 2 4 2 241.73 236.15 18.35 o 3 4 2 112.74 121.59 16.86 o 4 4 2 0.52 -8.55 11.08 o 5 4 2 7.58 4.46 12.70 o 6 4 2 144.38 173.08 56.51 o 7 4 2 122.00 121.21 29.03 o 8 4 2 14.40 17.68 58.81 o -8 5 2 62.54 103.31 39.60 o -7 5 2 9.71 -17.69 18.64 o -6 5 2 28.01 9.65 17.94 o -5 5 2 48.86 48.46 23.12 o -4 5 2 52.94 28.77 16.72 o -3 5 2 107.99 114.35 14.59 o -2 5 2 1729.83 1520.95 73.46 o -1 5 2 20.03 20.30 9.48 o 0 5 2 15131.36 15088.28 142.17 o 1 5 2 178.84 192.86 18.86 o 2 5 2 590.75 596.43 27.55 o 3 5 2 448.52 457.72 38.00 o 4 5 2 23.90 43.15 12.63 o 5 5 2 5.27 14.79 17.22 o 6 5 2 98.39 32.04 53.16 o 7 5 2 52.50 86.40 29.40 o -8 6 2 30.43 110.13 39.78 o -7 6 2 16.92 19.20 20.69 o -6 6 2 1.55 0.92 19.32 o -5 6 2 366.88 450.54 68.94 o -4 6 2 62.94 63.65 31.45 o -3 6 2 242.33 204.41 25.29 o -2 6 2 14.47 30.27 12.52 o -1 6 2 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