#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201974.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_2201974_Fobs loop_ _publ_author_name 'Blake, Alexander J.' 'McNab, Hamish' 'Withell, Kirsti' _publ_section_title ; 2,2-Dimethyl-5-(N-methyl-N-methoxyaminomethylene)-1,3-dioxane-4,6-dione ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o841 _journal_page_last o842 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.040 _cell_angle_beta 100.500 _cell_angle_gamma 112.710 _cell_length_a 6.4770 _cell_length_b 7.7690 _cell_length_c 11.6750 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file dn60721sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' MELNOM #1162 for KW/HMN AT 150K in P-1.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.39 _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, -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 1 0 0 3012.34 3091.71 12.98 o 2 0 0 92.83 88.49 1.72 o 3 0 0 135.42 144.16 3.85 o 4 0 0 30.63 27.56 1.83 o 5 0 0 1.65 1.81 1.56 o 6 0 0 27.94 31.05 2.51 o -7 1 0 9.84 5.10 1.01 o -6 1 0 2.82 2.48 1.74 o -5 1 0 1.14 0.79 1.94 o -4 1 0 3.46 1.41 2.78 o -3 1 0 6.49 3.78 2.38 o -2 1 0 3249.85 3258.14 23.39 o -1 1 0 565.38 564.73 3.46 o 0 1 0 1679.57 1687.16 5.53 o 1 1 0 2511.17 2370.07 10.07 o 2 1 0 391.86 342.55 3.57 o 3 1 0 14.98 11.99 1.33 o 4 1 0 3.79 6.64 1.60 o 5 1 0 12.29 12.56 1.98 o -7 2 0 0.06 -2.47 1.39 o -6 2 0 219.48 220.35 9.96 o -5 2 0 531.33 539.79 13.69 o -4 2 0 92.75 89.62 1.96 o -3 2 0 2.95 2.20 0.61 o -2 2 0 158.30 160.25 2.15 o 0 2 0 3492.63 3611.03 14.17 o 1 2 0 7.92 7.65 0.97 o 2 2 0 148.96 153.98 4.22 o 3 2 0 124.17 112.73 2.72 o 4 2 0 72.66 68.63 2.70 o 5 2 0 5.27 9.55 1.94 o -7 3 0 2.64 2.72 0.84 o -6 3 0 52.91 53.28 1.81 o -5 3 0 75.48 79.53 2.48 o -4 3 0 164.48 168.51 2.49 o -3 3 0 77.82 78.05 4.92 o -2 3 0 470.60 477.74 12.55 o -1 3 0 311.09 266.19 3.79 o 0 3 0 16.13 13.11 1.54 o 1 3 0 4.90 7.61 1.16 o 2 3 0 0.26 2.77 0.82 o 3 3 0 132.25 144.29 4.73 o 4 3 0 14.94 11.61 1.88 o -7 4 0 12.71 12.20 1.03 o -6 4 0 61.37 63.48 3.60 o -5 4 0 138.53 138.30 2.64 o -4 4 0 33.02 29.12 1.05 o -3 4 0 56.68 54.89 1.22 o -2 4 0 22.48 32.56 3.36 o -1 4 0 61.73 68.55 3.12 o 0 4 0 559.33 551.06 3.80 o 1 4 0 4.97 5.82 1.22 o 2 4 0 13.11 12.69 1.14 o 3 4 0 84.49 90.12 3.04 o 4 4 0 31.35 33.86 2.49 o -7 5 0 18.06 19.08 1.29 o -6 5 0 212.92 232.20 9.66 o -5 5 0 22.83 24.22 1.03 o -4 5 0 1.79 2.77 1.00 o -3 5 0 11.70 10.71 1.31 o -2 5 0 30.18 34.20 1.72 o -1 5 0 3.44 5.35 0.72 o 0 5 0 161.11 155.75 4.33 o 1 5 0 28.80 25.32 1.83 o 2 5 0 3.62 3.49 1.20 o 3 5 0 1.76 1.71 1.60 o -7 6 0 31.28 33.25 1.67 o -6 6 0 8.76 9.47 3.17 o -5 6 0 52.61 52.60 1.85 o -4 6 0 227.86 225.90 7.64 o -3 6 0 1.47 3.65 0.88 o -2 6 0 47.72 48.00 2.17 o -1 6 0 0.04 0.42 1.33 o 1 6 0 154.87 152.89 3.74 o 2 6 0 16.94 16.05 1.96 o -6 7 0 122.79 115.01 3.78 o -5 7 0 3.60 4.22 0.86 o -4 7 0 10.06 10.06 1.39 o -3 7 0 0.55 0.97 0.91 o -2 7 0 21.77 22.85 1.16 o -1 7 0 119.45 100.35 3.21 o -6 8 0 22.77 25.57 1.43 o -5 8 0 23.41 25.49 1.41 o -4 8 0 15.96 17.15 1.45 o -3 8 0 3.52 2.82 1.02 o -2 8 0 5.17 4.97 0.99 o -1 8 0 36.01 32.93 1.67 o -4 9 0 30.94 30.40 1.20 o -3 9 0 0.28 -0.93 2.00 o -2 9 0 1.18 0.82 1.79 o 0 -8 1 0.50 -3.08 1.54 o 1 -8 1 126.31 113.71 3.78 o 3 -8 1 0.13 1.96 1.58 o 4 -8 1 12.07 2.74 1.83 o -2 -7 1 73.57 94.39 4.01 o -1 -7 1 1.93 1.43 1.52 o 0 -7 1 103.54 101.89 2.27 o 1 -7 1 15.30 15.11 1.85 o 3 -7 1 11.40 14.37 1.83 o 4 -7 1 141.88 140.72 3.78 o 5 -7 1 58.98 58.65 2.91 o -3 -6 1 72.86 86.23 3.80 o -2 -6 1 2.38 0.11 1.26 o -1 -6 1 72.92 68.90 2.70 o 0 -6 1 0.72 0.34 1.04 o 1 -6 1 161.71 155.88 3.44 o 3 -6 1 0.09 3.50 1.54 o 4 -6 1 0.53 2.04 1.52 o 5 -6 1 441.81 449.99 6.36 o 6 -6 1 115.66 111.10 3.61 o -4 -5 1 3.19 2.51 1.07 o -3 -5 1 36.95 42.34 2.00 o -2 -5 1 11.69 12.75 1.04 o -1 -5 1 30.88 31.25 1.37 o 0 -5 1 0.92 -0.72 0.82 o 1 -5 1 82.85 87.98 2.47 o 2 -5 1 48.32 54.35 1.72 o 3 -5 1 62.86 56.76 2.24 o 4 -5 1 5.96 6.55 1.54 o 5 -5 1 52.87 42.84 2.45 o 6 -5 1 263.37 278.59 5.12 o -4 -4 1 40.59 40.65 1.31 o -3 -4 1 103.70 109.46 3.44 o -2 -4 1 1.45 0.85 1.05 o -1 -4 1 278.68 278.19 4.62 o 0 -4 1 1089.18 1113.68 5.36 o 1 -4 1 1990.01 2170.95 11.39 o 2 -4 1 56.51 82.20 5.49 o 3 -4 1 31.23 26.59 1.60 o 4 -4 1 86.21 83.75 2.60 o 5 -4 1 20.68 23.02 2.00 o 6 -4 1 21.35 24.18 2.28 o -5 -3 1 42.62 47.16 2.89 o -4 -3 1 35.35 38.23 1.86 o -3 -3 1 7.29 12.41 1.16 o -2 -3 1 7.80 11.66 1.80 o -1 -3 1 207.63 213.86 3.56 o 0 -3 1 595.02 589.91 3.95 o 1 -3 1 1181.62 1238.68 7.33 o 2 -3 1 18.11 17.83 0.92 o 3 -3 1 808.51 857.61 6.92 o 4 -3 1 0.16 2.42 1.29 o 5 -3 1 17.56 16.70 1.94 o 6 -3 1 0.02 -3.08 1.54 o -6 -2 1 0.65 0.57 1.60 o -5 -2 1 102.93 92.72 4.70 o -4 -2 1 2.44 1.26 1.52 o -3 -2 1 4.95 4.57 0.91 o -2 -2 1 12.97 32.55 1.37 o -1 -2 1 0.01 5.08 1.43 o 1 -2 1 1710.80 1790.35 8.34 o 2 -2 1 326.39 323.26 4.84 o 3 -2 1 137.10 134.48 2.60 o 4 -2 1 27.12 23.13 1.67 o 5 -2 1 0.02 2.32 1.45 o 6 -2 1 8.53 8.83 1.75 o -6 -1 1 25.43 22.09 1.35 o -5 -1 1 76.71 73.35 3.68 o -4 -1 1 25.81 22.83 1.12 o -3 -1 1 362.67 380.02 5.18 o -2 -1 1 781.25 777.56 57.65 o -1 -1 1 1922.28 1721.36 7.88 o 0 -1 1 17.69 14.93 0.43 o 1 -1 1 9.72 8.06 0.74 o 2 -1 1 128.95 100.85 1.46 o 3 -1 1 151.46 140.51 2.52 o 4 -1 1 2.78 3.73 1.26 o 5 -1 1 0.11 -1.29 1.43 o 6 -1 1 17.64 19.41 2.13 o -6 0 1 10.29 9.55 1.05 o -5 0 1 307.02 256.48 4.62 o -4 0 1 149.13 144.13 3.17 o -3 0 1 122.52 133.01 3.91 o -2 0 1 431.26 361.38 3.75 o -1 0 1 2.34 2.23 0.34 o 1 0 1 3034.90 2966.31 13.22 o 2 0 1 143.99 143.66 1.54 o 3 0 1 10.02 6.45 1.22 o 4 0 1 2.52 4.36 1.37 o 5 0 1 0.29 1.56 1.56 o 6 0 1 50.20 63.20 3.02 o -7 1 1 19.15 10.62 1.12 o -6 1 1 14.55 16.72 1.07 o -5 1 1 180.04 142.94 5.31 o -4 1 1 83.41 72.47 2.77 o -3 1 1 9.11 11.36 1.92 o -2 1 1 875.55 903.28 5.63 o -1 1 1 1000.38 920.07 4.67 o 0 1 1 6.99 7.20 0.33 o 1 1 1 571.97 535.55 4.38 o 2 1 1 613.18 632.55 3.99 o 3 1 1 14.79 13.24 1.41 o 4 1 1 6.62 9.97 1.69 o 5 1 1 13.24 18.57 2.07 o -7 2 1 24.32 17.50 1.16 o -6 2 1 0.76 1.12 1.37 o -5 2 1 102.04 96.20 2.79 o -4 2 1 193.98 182.51 4.30 o -3 2 1 0.47 -0.82 1.16 o -2 2 1 134.29 127.82 2.82 o 0 2 1 107.53 99.02 2.90 o 1 2 1 9.45 12.33 1.10 o 2 2 1 1097.79 1052.46 10.22 o 3 2 1 17.08 18.66 1.75 o 4 2 1 50.26 51.10 2.57 o 5 2 1 2.38 1.62 1.73 o -7 3 1 81.58 81.51 3.19 o -6 3 1 58.35 53.91 2.47 o -5 3 1 193.76 199.18 5.12 o -4 3 1 25.16 30.21 1.16 o -3 3 1 6.61 21.33 1.81 o -2 3 1 610.34 615.77 5.23 o -1 3 1 8.36 7.44 0.59 o 0 3 1 7.92 7.24 0.56 o 1 3 1 508.93 488.26 4.63 o 2 3 1 118.59 120.82 1.97 o 3 3 1 4.03 -0.44 1.48 o 4 3 1 120.97 125.00 5.78 o -7 4 1 97.51 109.06 3.50 o -6 4 1 0.17 -0.61 1.39 o -5 4 1 31.00 37.80 1.45 o -4 4 1 3.51 2.04 0.76 o -3 4 1 0.09 -0.53 0.75 o -2 4 1 17.71 29.41 1.71 o -1 4 1 15.14 24.16 1.67 o 0 4 1 626.30 628.43 6.34 o 1 4 1 341.74 340.63 4.39 o 2 4 1 811.32 826.02 10.99 o 3 4 1 15.57 21.10 1.94 o -7 5 1 11.60 15.70 1.16 o -6 5 1 0.04 0.82 1.37 o -5 5 1 472.99 472.92 7.28 o -4 5 1 155.08 158.24 5.01 o -3 5 1 50.46 51.08 1.64 o -2 5 1 6.23 6.77 0.74 o -1 5 1 40.42 43.51 1.96 o 0 5 1 276.56 271.70 4.98 o 1 5 1 25.85 28.04 1.98 o 2 5 1 1.71 0.13 1.31 o -7 6 1 43.37 44.07 1.77 o -6 6 1 3.29 4.34 0.99 o -5 6 1 242.79 239.53 5.82 o -4 6 1 621.53 641.12 5.89 o -3 6 1 279.72 286.78 4.46 o -2 6 1 22.95 21.15 1.05 o -1 6 1 23.61 23.82 1.16 o 1 6 1 24.71 21.33 1.98 o -6 7 1 35.52 33.27 1.62 o -5 7 1 13.44 12.86 1.07 o -4 7 1 241.04 247.20 6.22 o -3 7 1 32.41 30.62 1.72 o -2 7 1 31.89 32.55 1.54 o -1 7 1 1.24 -0.27 1.43 o -6 8 1 1.61 -0.59 1.69 o -5 8 1 36.56 38.10 1.77 o -4 8 1 8.35 7.52 2.11 o -3 8 1 4.64 5.02 0.80 o -2 8 1 33.39 28.10 1.43 o -1 8 1 4.60 3.44 0.97 o -3 9 1 17.35 17.51 1.24 o 0 -8 2 44.68 44.45 1.96 o 1 -8 2 84.32 71.24 3.14 o 3 -8 2 1.03 -0.78 1.58 o 4 -8 2 26.24 27.19 2.36 o -2 -7 2 0.27 -1.05 1.96 o -1 -7 2 188.18 180.09 4.31 o 0 -7 2 19.09 15.49 1.25 o 1 -7 2 40.54 44.39 2.42 o 3 -7 2 63.31 61.49 2.76 o 4 -7 2 4.06 9.04 1.77 o 5 -7 2 16.54 21.39 2.26 o -3 -6 2 1.05 2.82 1.41 o -2 -6 2 47.37 47.94 2.58 o -1 -6 2 2.19 2.07 1.50 o 0 -6 2 113.34 107.90 2.15 o 1 -6 2 24.40 20.20 1.77 o 3 -6 2 9.17 11.02 1.69 o 4 -6 2 0.01 1.79 1.56 o 5 -6 2 33.62 33.71 2.38 o 6 -6 2 6.55 5.75 1.96 o -4 -5 2 5.41 8.26 0.94 o -3 -5 2 102.08 114.50 3.80 o -2 -5 2 33.17 35.10 3.64 o -1 -5 2 51.25 47.65 2.15 o 0 -5 2 0.04 -1.55 0.81 o 1 -5 2 16.42 17.58 1.48 o 2 -5 2 11.81 10.92 1.43 o 3 -5 2 1.61 0.91 1.26 o 4 -5 2 3.73 5.77 1.52 o 5 -5 2 2.90 3.25 1.62 o 6 -5 2 0.38 -1.26 1.64 o -5 -4 2 6.46 9.49 0.98 o -4 -4 2 21.86 21.65 1.96 o -3 -4 2 85.14 96.58 3.29 o -2 -4 2 332.29 318.83 26.24 o -1 -4 2 0.36 1.29 0.70 o 0 -4 2 0.80 -1.37 0.69 o 1 -4 2 238.90 255.05 4.22 o 2 -4 2 0.61 -0.89 0.74 o 3 -4 2 145.56 134.63 2.79 o 4 -4 2 4.92 4.62 1.43 o 5 -4 2 7.98 12.50 1.83 o 6 -4 2 2.20 5.35 1.88 o -5 -3 2 0.00 -0.97 1.20 o -4 -3 2 118.41 133.72 2.56 o -3 -3 2 63.14 70.97 2.66 o -2 -3 2 42.43 50.67 2.85 o -1 -3 2 24.78 29.63 1.43 o 0 -3 2 88.78 67.87 1.48 o 1 -3 2 3.79 -1.16 0.91 o 2 -3 2 13.72 16.74 1.94 o 3 -3 2 114.20 114.18 2.49 o 4 -3 2 0.41 -1.54 1.24 o 5 -3 2 36.41 40.42 2.26 o 6 -3 2 9.34 10.39 1.88 o -6 -2 2 0.01 -1.35 1.58 o -5 -2 2 18.07 20.61 2.47 o -4 -2 2 0.68 -0.32 1.41 o -3 -2 2 142.53 153.48 3.25 o -2 -2 2 357.25 369.22 24.07 o -1 -2 2 109.82 105.22 1.86 o 0 -2 2 30.26 70.44 5.56 o 1 -2 2 1150.20 1138.99 6.44 o 2 -2 2 206.37 203.65 2.51 o 3 -2 2 482.75 470.45 5.22 o 4 -2 2 9.06 7.08 1.35 o 5 -2 2 0.03 -2.74 1.37 o 6 -2 2 2.70 -1.24 1.54 o -6 -1 2 73.58 63.62 2.85 o -5 -1 2 23.67 23.23 0.92 o -4 -1 2 3.74 2.38 0.89 o -3 -1 2 42.03 42.93 1.92 o -2 -1 2 545.39 544.74 34.89 o -1 -1 2 794.78 763.26 4.89 o 0 -1 2 2500.77 2448.15 7.48 o 1 -1 2 329.84 290.26 3.19 o 2 -1 2 57.96 49.51 1.67 o 3 -1 2 302.13 291.16 3.57 o 4 -1 2 188.41 177.31 3.30 o 5 -1 2 57.74 66.46 2.62 o 6 -1 2 17.26 17.54 2.02 o -7 0 2 0.11 1.39 1.75 o -6 0 2 24.80 25.93 1.31 o -5 0 2 20.12 19.86 1.16 o -4 0 2 13.00 19.16 1.05 o -3 0 2 57.11 56.20 1.96 o -2 0 2 110.92 91.34 2.71 o -1 0 2 1.24 -1.26 0.67 o 0 0 2 1148.77 1062.98 3.61 o 2 0 2 2797.33 2766.57 12.10 o 3 0 2 1291.48 1344.28 8.86 o 4 0 2 0.93 2.47 1.39 o 5 0 2 9.18 7.04 1.71 o -7 1 2 90.53 52.83 2.07 o -6 1 2 8.07 9.08 1.05 o -5 1 2 0.91 3.10 0.86 o -4 1 2 206.94 201.68 4.36 o -3 1 2 13.66 14.21 1.69 o -2 1 2 18.75 9.60 1.20 o 0 1 2 75.64 103.01 3.33 o 1 1 2 4954.23 5320.47 23.31 o 2 1 2 291.41 300.23 8.71 o 3 1 2 0.47 1.18 1.18 o 4 1 2 7.17 3.20 1.50 o 5 1 2 51.39 49.79 2.74 o -7 2 2 11.81 1.03 1.56 o -6 2 2 19.22 15.70 1.12 o -5 2 2 150.46 156.74 3.40 o -4 2 2 682.22 783.51 7.22 o -3 2 2 1754.08 2106.19 11.47 o -2 2 2 366.78 385.03 3.82 o -1 2 2 71.41 52.49 2.54 o 0 2 2 45.79 44.85 1.41 o 1 2 2 29.79 30.83 1.50 o 2 2 2 2.04 0.56 0.76 o 3 2 2 589.90 606.30 7.17 o 4 2 2 3.22 4.15 1.62 o -7 3 2 28.05 32.57 1.62 o -6 3 2 8.82 9.91 1.01 o -5 3 2 244.03 269.22 5.63 o -4 3 2 180.49 220.32 4.63 o -3 3 2 476.70 562.92 6.10 o -2 3 2 22.41 33.68 1.64 o -1 3 2 11.42 18.66 1.62 o 0 3 2 222.87 232.77 2.51 o 1 3 2 514.81 494.46 5.28 o 2 3 2 28.72 28.52 1.30 o 3 3 2 2.64 4.07 1.56 o 4 3 2 55.56 62.59 3.04 o -7 4 2 22.88 29.36 1.43 o -6 4 2 72.86 70.29 2.78 o -5 4 2 29.02 27.62 1.24 o -4 4 2 19.31 18.99 0.97 o -3 4 2 283.47 303.27 3.59 o -2 4 2 324.95 316.78 4.44 o -1 4 2 28.95 32.39 2.11 o 0 4 2 3.92 3.22 0.72 o 1 4 2 276.23 278.05 4.11 o 2 4 2 22.24 22.12 1.51 o 3 4 2 88.79 84.63 3.14 o -7 5 2 4.01 6.93 1.05 o -6 5 2 1.12 1.83 1.56 o -5 5 2 198.33 211.78 5.58 o -4 5 2 25.00 27.64 1.26 o -3 5 2 1.98 1.96 0.70 o -2 5 2 42.24 41.93 1.96 o -1 5 2 1.00 3.06 0.74 o 0 5 2 103.93 109.90 2.83 o 1 5 2 190.51 188.20 3.89 o 2 5 2 77.29 78.67 2.32 o -7 6 2 0.77 0.44 1.43 o -6 6 2 9.64 7.14 0.99 o -5 6 2 1.08 1.85 1.50 o -4 6 2 230.56 246.17 4.38 o -3 6 2 435.96 439.26 5.06 o -2 6 2 287.42 275.19 5.99 o -1 6 2 1.37 0.91 1.37 o 1 6 2 12.10 13.76 1.79 o -6 7 2 6.96 5.77 1.10 o -5 7 2 41.21 41.24 1.79 o -4 7 2 132.98 133.87 2.78 o -3 7 2 375.53 386.03 8.56 o -2 7 2 0.01 0.08 1.41 o -1 7 2 3.02 6.11 1.01 o -5 8 2 31.06 29.14 1.45 o -4 8 2 81.67 86.57 2.57 o -3 8 2 2.09 2.67 1.20 o -2 8 2 8.07 4.87 1.05 o -1 8 2 12.83 11.15 1.22 o 0 -8 3 58.15 57.89 2.05 o 1 -8 3 2.75 2.85 1.73 o 3 -8 3 116.70 99.77 3.48 o 4 -8 3 34.48 23.76 2.38 o -2 -7 3 0.53 4.30 1.31 o -1 -7 3 48.43 49.53 1.90 o 0 -7 3 45.15 36.78 2.13 o 1 -7 3 31.03 23.53 2.11 o 3 -7 3 205.96 188.47 4.16 o 4 -7 3 5.06 3.16 1.62 o 5 -7 3 25.04 25.25 2.42 o -3 -6 3 79.14 88.36 3.82 o -2 -6 3 88.97 90.01 5.25 o -1 -6 3 44.78 43.19 1.56 o 0 -6 3 46.57 42.00 1.26 o 1 -6 3 72.43 74.12 2.64 o 3 -6 3 0.04 -0.59 1.45 o 4 -6 3 6.61 7.42 1.75 o 5 -6 3 22.43 23.29 2.19 o -4 -5 3 45.01 51.89 1.52 o -3 -5 3 46.59 58.56 2.15 o -2 -5 3 304.24 313.85 25.06 o -1 -5 3 18.31 20.03 1.08 o 0 -5 3 1.58 0.33 0.85 o 1 -5 3 189.76 216.33 4.61 o 3 -5 3 82.77 82.86 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