#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208667.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_2208667_Fobs loop_ _publ_author_name 'Thanikasalam, Kanagasabapathy' 'Jeyaraman, Ramasubbu' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Conformational isomers in (2RS,3SR,6SR)-3-ethyl-2,6-diphenyl-1-phenylacetyl-4-piperidone determined from synchrotron data at 120 K ; _journal_coeditor_code LH2021 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1452 _journal_page_last o1454 _journal_volume 62 _journal_year 2006 _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 97.905 _cell_angle_gamma 90.000 _cell_length_a 19.3550 _cell_length_b 22.9440 _cell_length_c 9.9590 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.9500 _[local]_cod_data_source_file lh2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sse0987 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.86 _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 3 0 0 687.10 732.36 60.90 o 4 0 0 3497.28 4531.12 342.14 o 5 0 0 134.11 18.79 39.67 o 6 0 0 4793.43 4085.27 127.30 o 7 0 0 401.13 929.06 118.93 o 8 0 0 103.72 54.93 40.83 o 9 0 0 2609.91 3220.30 115.53 o 10 0 0 523.57 429.12 67.86 o 11 0 0 1819.15 1985.91 119.68 o 12 0 0 119.96 152.37 47.96 o 13 0 0 1349.84 1592.90 83.01 o 14 0 0 23.03 -6.80 64.13 o 15 0 0 645.42 526.07 140.38 o 16 0 0 260.15 471.05 101.09 o 17 0 0 524.75 652.59 108.50 o 18 0 0 1379.68 1361.06 97.43 o 19 0 0 371.75 660.50 124.97 o 20 0 0 34.30 104.93 104.93 o 3 1 0 8630.40 8091.06 184.65 o 4 1 0 17809.87 16847.33 642.65 o 5 1 0 6788.95 7041.21 143.13 o 6 1 0 11072.54 13663.31 401.94 o 7 1 0 353.69 528.85 37.33 o 8 1 0 0.04 8.84 29.41 o 9 1 0 1.18 6.20 37.77 o 10 1 0 20.01 -4.46 33.37 o 11 1 0 44.51 91.25 47.09 o 12 1 0 43.20 47.24 33.34 o 13 1 0 142.54 204.56 34.63 o 14 1 0 135.79 138.33 39.63 o 15 1 0 555.51 604.01 53.37 o 16 1 0 4271.68 4607.53 165.16 o 17 1 0 6.67 -19.16 45.71 o 18 1 0 375.72 703.92 75.28 o 19 1 0 1.86 -9.68 55.97 o 20 1 0 11.16 94.08 70.80 o 2 2 0 2618.73 2787.86 84.04 o 3 2 0 279.69 511.62 31.02 o 4 2 0 1811.47 1176.41 79.15 o 5 2 0 131.63 145.72 25.34 o 6 2 0 45.36 44.24 43.79 o 7 2 0 515.89 331.12 32.44 o 8 2 0 882.66 929.11 65.22 o 9 2 0 19.99 40.83 31.00 o 10 2 0 571.08 846.55 40.15 o 11 2 0 1124.33 1154.49 73.26 o 12 2 0 218.88 258.61 36.03 o 13 2 0 34.07 66.22 50.23 o 14 2 0 0.23 -14.87 49.22 o 15 2 0 20.16 116.72 40.26 o 16 2 0 426.61 470.51 50.89 o 17 2 0 21.37 47.91 51.07 o 18 2 0 1920.07 2144.63 105.26 o 19 2 0 52.91 15.21 58.34 o 20 2 0 20.64 -69.04 69.04 o 1 3 0 12.80 55.25 19.32 o 2 3 0 105.28 195.84 24.31 o 3 3 0 3376.18 3286.99 84.38 o 4 3 0 3584.86 3385.23 126.11 o 5 3 0 7.03 37.16 31.09 o 6 3 0 11262.84 11269.59 223.99 o 7 3 0 93.41 132.63 28.49 o 8 3 0 549.48 810.49 40.90 o 9 3 0 1220.45 1099.71 44.66 o 10 3 0 29.99 44.87 29.80 o 11 3 0 180.75 130.88 30.75 o 12 3 0 412.90 417.26 47.49 o 13 3 0 1217.15 1224.68 51.38 o 14 3 0 82.12 109.32 37.54 o 15 3 0 73.90 79.43 39.42 o 16 3 0 158.09 335.67 53.79 o 17 3 0 6.27 10.61 54.48 o 18 3 0 0.20 104.91 58.01 o 19 3 0 20.42 27.97 55.29 o 20 3 0 8.37 37.44 72.27 o 0 4 0 16721.59 17590.33 695.67 o 1 4 0 3461.73 3535.52 85.58 o 2 4 0 674.08 700.48 34.50 o 3 4 0 23423.57 30440.30 1198.27 o 4 4 0 6420.30 4837.65 120.34 o 5 4 0 342.05 241.73 34.82 o 6 4 0 79.29 14.97 26.59 o 7 4 0 1965.67 1589.45 47.92 o 8 4 0 2357.14 2505.09 68.84 o 9 4 0 747.77 728.08 37.34 o 10 4 0 332.04 440.64 56.46 o 11 4 0 2296.07 2143.24 61.00 o 12 4 0 2.76 47.84 33.75 o 13 4 0 437.25 535.43 41.56 o 14 4 0 119.69 145.77 38.00 o 15 4 0 120.88 167.38 49.88 o 16 4 0 306.06 340.56 54.75 o 17 4 0 25.21 -24.27 52.30 o 18 4 0 657.84 724.88 78.83 o 19 4 0 323.88 455.97 62.40 o 1 5 0 404.78 529.32 31.00 o 2 5 0 518.56 782.28 36.94 o 3 5 0 26252.24 30269.90 1244.95 o 4 5 0 9614.94 10403.67 238.11 o 5 5 0 6844.88 6292.41 151.01 o 6 5 0 812.35 727.25 39.78 o 7 5 0 804.37 1160.23 40.77 o 8 5 0 316.73 306.14 30.60 o 9 5 0 600.18 724.20 49.56 o 10 5 0 1.30 7.40 28.50 o 11 5 0 291.51 292.98 33.73 o 12 5 0 40.61 18.19 30.45 o 13 5 0 639.81 620.43 54.95 o 14 5 0 2.80 42.47 37.22 o 15 5 0 157.96 145.43 49.52 o 16 5 0 345.15 345.57 54.23 o 17 5 0 5.44 -51.26 51.26 o 18 5 0 15.92 40.51 54.53 o 19 5 0 57.67 15.22 63.22 o 0 6 0 8371.98 6074.99 176.22 o 1 6 0 530.63 380.01 27.39 o 2 6 0 5243.48 4265.15 90.87 o 3 6 0 519.54 555.05 30.50 o 4 6 0 78.61 43.37 30.15 o 5 6 0 4.01 60.85 35.34 o 6 6 0 44.64 32.50 34.82 o 7 6 0 592.86 737.58 35.17 o 8 6 0 1986.04 1926.84 53.24 o 9 6 0 320.98 375.08 33.19 o 10 6 0 355.61 493.50 33.88 o 11 6 0 2898.06 2863.07 74.98 o 12 6 0 26.31 37.99 43.40 o 13 6 0 805.43 875.73 55.85 o 14 6 0 8.83 32.14 56.39 o 15 6 0 419.28 419.34 64.63 o 16 6 0 183.21 101.87 86.66 o 17 6 0 182.62 175.66 78.27 o 18 6 0 64.73 10.65 71.53 o 19 6 0 199.39 247.39 76.40 o 1 7 0 55.82 5.07 27.22 o 2 7 0 1459.54 1003.96 39.72 o 3 7 0 20.46 2.09 25.89 o 4 7 0 5559.99 5450.12 114.73 o 5 7 0 7908.24 8309.70 168.00 o 6 7 0 2331.35 2202.71 68.83 o 7 7 0 4470.93 4974.72 106.01 o 8 7 0 675.85 591.80 49.23 o 9 7 0 665.06 561.08 38.92 o 10 7 0 105.82 112.38 46.65 o 11 7 0 426.69 442.09 34.58 o 12 7 0 47.29 34.90 37.46 o 13 7 0 2119.65 2387.72 83.82 o 14 7 0 245.09 325.40 52.15 o 15 7 0 292.30 279.16 53.01 o 16 7 0 339.51 414.80 109.28 o 17 7 0 27.59 -49.94 49.94 o 18 7 0 75.17 -54.42 54.42 o 19 7 0 19.03 25.48 60.85 o 0 8 0 138.27 182.61 37.28 o 1 8 0 1053.84 910.11 39.64 o 2 8 0 80.01 69.14 27.03 o 3 8 0 1388.81 832.12 51.97 o 4 8 0 17.77 56.32 39.14 o 5 8 0 2574.58 1910.28 53.73 o 6 8 0 245.75 350.96 31.46 o 7 8 0 4208.21 4001.97 89.10 o 8 8 0 922.06 993.57 40.76 o 9 8 0 67.87 44.37 36.68 o 10 8 0 556.96 489.13 31.77 o 11 8 0 58.66 53.37 28.88 o 12 8 0 48.61 123.41 40.18 o 13 8 0 770.25 887.45 55.06 o 14 8 0 2.32 -29.42 44.06 o 15 8 0 207.51 230.53 53.06 o 16 8 0 72.06 25.06 50.26 o 17 8 0 80.12 95.54 55.16 o 18 8 0 20.93 39.26 52.85 o 19 8 0 70.45 106.28 59.41 o 1 9 0 833.36 529.19 33.73 o 2 9 0 87.91 46.64 27.65 o 3 9 0 737.14 530.12 31.08 o 4 9 0 89.48 120.46 28.97 o 5 9 0 124.37 152.24 27.89 o 6 9 0 84.52 111.61 29.52 o 7 9 0 544.00 543.79 40.49 o 8 9 0 1413.25 1240.59 41.61 o 9 9 0 179.89 168.84 38.31 o 10 9 0 30.77 30.02 27.20 o 11 9 0 49.91 117.37 54.52 o 12 9 0 1.44 26.31 42.13 o 13 9 0 141.01 211.66 46.22 o 14 9 0 0.05 -6.00 43.90 o 15 9 0 123.05 63.91 46.15 o 16 9 0 25.42 25.45 50.21 o 17 9 0 0.88 46.57 51.56 o 18 9 0 41.25 -50.77 50.77 o 0 10 0 1351.85 1232.67 75.67 o 1 10 0 40.89 70.61 30.67 o 2 10 0 15.79 -16.90 35.30 o 3 10 0 4.25 46.81 30.93 o 4 10 0 39.75 32.36 32.49 o 5 10 0 1944.21 1856.66 53.57 o 6 10 0 36.02 23.32 26.88 o 7 10 0 208.62 164.97 35.12 o 8 10 0 958.80 895.46 53.55 o 9 10 0 18.66 48.76 35.06 o 10 10 0 6.60 15.48 37.53 o 11 10 0 2.46 76.53 55.93 o 12 10 0 193.70 87.92 42.04 o 13 10 0 17.62 51.19 41.85 o 14 10 0 21.54 22.91 43.17 o 15 10 0 79.35 65.16 47.87 o 16 10 0 5.47 -45.79 45.79 o 17 10 0 27.02 27.47 50.50 o 18 10 0 64.02 129.44 72.18 o 1 11 0 45.68 25.98 31.09 o 2 11 0 130.37 122.97 31.01 o 3 11 0 11.42 59.41 30.13 o 4 11 0 1485.19 1425.37 48.63 o 5 11 0 369.92 421.29 32.69 o 6 11 0 0.52 48.12 28.49 o 7 11 0 4.38 -15.91 27.64 o 8 11 0 17.08 -33.38 33.38 o 9 11 0 89.17 113.81 45.72 o 10 11 0 93.05 78.49 39.56 o 11 11 0 32.63 41.30 37.00 o 12 11 0 0.64 37.01 42.46 o 13 11 0 9.88 7.53 85.12 o 14 11 0 25.24 30.00 46.21 o 15 11 0 11.64 25.89 45.88 o 16 11 0 4.70 -32.49 56.66 o 17 11 0 0.00 -44.16 51.03 o 0 12 0 1996.67 1656.19 74.37 o 1 12 0 22.36 10.37 29.78 o 2 12 0 1121.75 1293.98 45.61 o 3 12 0 53.24 65.06 30.23 o 4 12 0 126.92 136.66 31.75 o 5 12 0 91.31 114.99 30.64 o 6 12 0 109.44 136.55 28.62 o 7 12 0 4.39 -0.86 29.90 o 8 12 0 422.28 418.55 40.67 o 9 12 0 6.81 51.62 54.58 o 10 12 0 88.85 149.31 40.98 o 11 12 0 35.42 19.25 38.83 o 12 12 0 9.14 -1.35 40.54 o 13 12 0 123.75 81.88 46.57 o 14 12 0 46.17 -66.07 75.97 o 15 12 0 43.75 11.75 45.77 o 16 12 0 18.63 -48.78 48.78 o 17 12 0 15.54 32.67 50.22 o 1 13 0 152.44 191.89 32.53 o 2 13 0 878.73 1005.83 43.60 o 3 13 0 63.77 75.62 33.98 o 4 13 0 1.73 -20.99 29.63 o 5 13 0 20.24 -18.59 29.27 o 6 13 0 565.09 808.59 38.49 o 7 13 0 276.00 199.90 36.83 o 8 13 0 171.31 245.77 66.68 o 9 13 0 4.97 -12.36 38.01 o 10 13 0 325.40 302.37 43.38 o 11 13 0 21.10 14.14 47.19 o 12 13 0 0.13 -39.11 41.29 o 13 13 0 61.61 73.45 44.58 o 14 13 0 14.72 9.05 44.92 o 15 13 0 30.50 76.60 47.88 o 16 13 0 111.35 -3.95 47.36 o 17 13 0 1.24 6.44 58.86 o 0 14 0 182.22 247.33 53.76 o 1 14 0 7.15 -36.59 36.59 o 2 14 0 168.69 168.50 34.37 o 3 14 0 31.49 38.55 30.83 o 4 14 0 123.70 99.16 33.09 o 5 14 0 5.20 -29.65 29.65 o 6 14 0 6.91 25.43 39.46 o 7 14 0 83.87 84.56 38.11 o 8 14 0 3.11 17.40 40.78 o 9 14 0 0.75 -39.37 39.37 o 10 14 0 0.02 -27.44 39.86 o 11 14 0 74.40 66.08 48.78 o 12 14 0 80.81 148.33 45.00 o 13 14 0 1.51 13.01 55.12 o 14 14 0 190.40 149.71 52.15 o 15 14 0 0.28 13.05 64.44 o 16 14 0 3.94 -22.60 49.07 o 1 15 0 10.68 -19.37 32.04 o 2 15 0 321.36 264.02 36.51 o 3 15 0 57.41 35.15 31.68 o 4 15 0 0.00 -14.63 43.14 o 5 15 0 11.78 40.72 52.59 o 6 15 0 74.59 46.78 39.18 o 7 15 0 0.05 -43.73 43.73 o 8 15 0 3.56 70.69 44.25 o 9 15 0 193.36 129.32 43.12 o 10 15 0 258.46 287.48 45.76 o 11 15 0 59.13 124.02 46.45 o 12 15 0 101.89 95.59 45.93 o 13 15 0 3.74 34.91 43.87 o 14 15 0 39.76 95.75 47.45 o 15 15 0 0.13 24.56 70.79 o 0 16 0 1.81 -49.62 49.62 o 1 16 0 250.01 359.58 38.02 o 2 16 0 515.29 677.70 46.13 o 3 16 0 218.56 303.73 62.17 o 4 16 0 55.45 54.97 32.56 o 5 16 0 2.74 -26.90 39.29 o 6 16 0 82.49 124.35 40.39 o 7 16 0 0.64 10.73 41.35 o 8 16 0 1.55 -40.30 40.30 o 9 16 0 11.92 -24.36 40.99 o 10 16 0 60.39 37.26 42.62 o 11 16 0 14.20 23.95 57.85 o 12 16 0 167.77 246.59 74.84 o 13 16 0 31.49 -27.85 46.26 o 14 16 0 0.16 -47.19 47.19 o 15 16 0 8.10 38.27 49.44 o 1 17 0 74.18 43.41 36.86 o 2 17 0 3.11 85.77 37.04 o 3 17 0 12.20 -28.64 35.47 o 4 17 0 0.55 -16.36 41.52 o 5 17 0 0.00 78.09 42.96 o 6 17 0 287.04 287.77 68.26 o 7 17 0 1.00 8.45 68.53 o 8 17 0 0.24 21.85 44.29 o 9 17 0 8.03 4.90 42.45 o 10 17 0 16.21 3.47 45.44 o 11 17 0 13.01 24.25 43.27 o 12 17 0 31.48 -12.52 47.62 o 13 17 0 47.58 90.56 50.02 o 14 17 0 0.07 -23.05 47.81 o 0 18 0 76.04 63.63 52.13 o 1 18 0 264.94 396.75 42.19 o 2 18 0 94.71 216.63 39.62 o 3 18 0 10.19 -16.40 37.43 o 4 18 0 8.73 -2.37 51.35 o 5 18 0 2.39 -22.73 41.91 o 6 18 0 8.00 -1.32 42.91 o 7 18 0 27.71 35.86 45.03 o 8 18 0 2.09 -44.59 44.72 o 9 18 0 113.66 78.71 46.19 o 10 18 0 28.44 4.02 46.51 o 11 18 0 0.88 -20.96 41.79 o 12 18 0 61.24 -8.62 45.66 o 13 18 0 1.11 -23.03 46.30 o 1 19 0 0.45 -3.93 59.88 o 2 19 0 39.02 76.84 43.63 o 3 19 0 0.85 -40.99 40.99 o 4 19 0 0.63 -9.21 45.62 o 5 19 0 163.82 303.08 49.91 o 6 19 0 3.20 29.37 43.50 o 7 19 0 173.76 219.97 44.86 o 8 19 0 2.91 -44.84 44.84 o 9 19 0 0.40 -45.76 45.76 o 10 19 0 6.47 -1.25 68.33 o 11 19 0 15.77 -42.88 45.40 o 12 19 0 18.87 11.22 47.30 o 0 20 0 208.15 239.02 55.23 o 1 20 0 146.87 134.04 42.97 o 2 20 0 20.26 66.71 45.24 o 3 20 0 74.96 126.83 55.33 o 4 20 0 294.55 268.82 54.25 o 5 20 0 6.25 45.17 59.96 o 6 20 0 39.78 -22.12 44.70 o 7 20 0 74.36 126.25 48.63 o 8 20 0 86.88 37.06 57.53 o 9 20 0 69.70 197.95 60.82 o 10 20 0 0.85 6.62 44.85 o 11 20 0 5.60 33.29 46.97 o 1 21 0 122.71 196.09 45.93 o 2 21 0 85.90 67.04 51.36 o 3 21 0 5.73 83.25 48.00 o 4 21 0 0.16 18.12 49.55 o 5 21 0 0.09 -64.03 64.03 o 6 21 0 23.32 42.09 62.16 o 7 21 0 7.36 -23.55 47.78 o 8 21 0 10.20 22.11 49.64 o 9 21 0 66.31 173.64 87.87 o 0 22 0 8.09 -20.05 61.31 o 1 22 0 16.72 35.54 49.97 o 2 22 0 2.76 58.25 47.07 o 3 22 0 16.16 22.59 54.35 o 4 22 0 86.16 84.73 54.26 o 5 22 0 0.33 61.62 51.04 o 6 22 0 84.35 178.69 51.87 o 7 22 0 17.60 -50.26 50.26 o 8 22 0 2.83 12.42 50.03 o 1 23 0 118.10 77.50 80.45 o 2 23 0 53.87 204.14 55.65 o 3 23 0 16.85 62.22 53.33 o 4 23 0 30.22 180.82 54.78 o 5 23 0 0.71 84.89 53.59 o 6 23 0 4.04 41.73 52.64 o 0 24 0 19.46 -89.68 89.68 o 1 24 0 10.23 45.21 59.33 o 2 24 0 1.33 -16.88 50.17 o -20 1 1 0.51 70.84 95.64 o -19 1 1 10.23 139.06 128.23 o -18 1 1 352.56 421.57 62.42 o -17 1 1 65.88 156.73 45.56 o -16 1 1 473.03 591.30 99.06 o -15 1 1 95.62 147.36 40.51 o -14 1 1 99.91 121.15 36.74 o -13 1 1 284.98 273.32 35.18 o -12 1 1 446.25 579.02 41.21 o -11 1 1 207.50 173.62 34.29 o -10 1 1 252.18 327.82 33.77 o -9 1 1 3.91 7.57 29.89 o -8 1 1 608.93 555.06 35.76 o -7 1 1 98.04 189.18 29.51 o -6 1 1 1012.23 873.83 36.40 o -5 1 1 8141.41 8634.65 172.86 o -4 1 1 6368.98 4772.26 116.43 o -3 1 1 4347.16 2888.95 94.41 o -2 1 1 48.05 233.57 28.91 o 1 1 1 414.29 645.84 29.70 o 2 1 1 742.10 496.30 38.28 o 4 1 1 4627.68 5868.58 121.11 o 5 1 1 694.67 923.33 37.55 o 6 1 1 234.33 291.17 30.26 o 7 1 1 1718.08 1726.94 53.77 o 8 1 1 58.94 73.54 30.92 o 9 1 1 76.70 92.44 32.40 o 10 1 1 19.63 -17.18 32.35 o 11 1 1 142.25 60.07 34.16 o 12 1 1 17.54 27.45 36.00 o 13 1 1 25.02 26.03 43.76 o 14 1 1 2167.20 2278.98 73.33 o 15 1 1 629.21 839.43 55.85 o 16 1 1 220.73 242.90 49.01 o 17 1 1 505.84 621.94 62.73 o 18 1 1 367.61 467.09 65.72 o 19 1 1 13.69 58.79 68.98 o -20 2 1 14.94 -98.34 98.34 o -19 2 1 40.75 47.23 65.24 o -18 2 1 940.17 1048.13 86.05 o -17 2 1 13.67 101.37 43.16 o -16 2 1 76.80 174.18 53.22 o -15 2 1 38.41 21.38 36.52 o -14 2 1 98.74 113.91 37.34 o -13 2 1 10.14 -21.57 32.91 o -12 2 1 64.64 26.24 31.45 o -11 2 1 389.77 472.08 39.06 o -10 2 1 322.39 334.56 44.20 o -9 2 1 1051.48 942.28 42.09 o -8 2 1 682.51 733.21 36.68 o -7 2 1 2439.73 2240.95 59.14 o -6 2 1 673.76 560.55 41.99 o -5 2 1 9900.51 8262.52 165.89 o -4 2 1 48.41 154.92 29.34 o -3 2 1 1009.50 653.03 32.94 o -2 2 1 916.17 677.77 54.43 o -1 2 1 14623.54 18676.31 742.68 o 0 2 1 9197.20 13695.69 376.80 o 1 2 1 11883.03 16084.90 639.93 o 4 2 1 2948.43 2630.02 128.41 o 5 2 1 17.30 23.40 33.96 o 6 2 1 445.23 359.42 30.31 o 7 2 1 132.63 122.27 28.90 o 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