#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200954.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_2200954_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Spek, Anthony L.' _publ_section_title ; (1S,3R,4R,4aS,8aS)-4-[(3S)-3-Hydroxy-3-methyl-4-pentenyl]-3,4a,8,8-tetramethyldecahydro-1,3-naphthalenediol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o172 _journal_page_last o174 _journal_volume 58 _journal_year 2002 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.546 _cell_angle_gamma 90.000 _cell_length_a 24.7674 _cell_length_b 6.2051 _cell_length_c 14.1446 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file ob6108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1971Z 211098 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.46 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 2 0 0 4010.66 3367.08 64.23 o 4 0 0 17.94 8.79 0.74 o 6 0 0 2496.89 2353.23 31.63 o 8 0 0 11169.06 11568.82 170.40 o 10 0 0 0.79 3.56 0.53 o 12 0 0 119.58 98.56 1.63 o 14 0 0 63.46 78.09 1.46 o 16 0 0 1459.43 1511.66 22.53 o 18 0 0 483.54 489.06 8.02 o 20 0 0 21.47 31.16 1.27 o 22 0 0 211.51 224.63 5.34 o 24 0 0 267.30 294.27 7.12 o 26 0 0 12.74 18.20 1.57 o 28 0 0 0.49 -2.21 4.42 o 1 1 0 9112.79 8423.40 125.63 o 3 1 0 2898.17 2546.95 23.17 o 5 1 0 110.93 104.37 1.30 o 7 1 0 1373.35 1496.94 14.25 o 9 1 0 1080.27 1171.87 10.54 o 11 1 0 36.38 33.68 0.56 o 13 1 0 681.34 642.39 5.77 o 15 1 0 69.13 58.99 1.14 o 17 1 0 915.30 918.38 9.30 o 19 1 0 269.50 293.28 3.56 o 21 1 0 64.02 74.42 1.67 o 23 1 0 101.32 101.71 2.33 o 25 1 0 16.82 23.64 1.14 o 27 1 0 34.73 26.46 1.41 o 0 2 0 14975.57 13669.56 301.70 o 2 2 0 2327.84 2211.01 20.76 o 4 2 0 1584.33 1348.65 11.36 o 6 2 0 2349.07 2486.27 27.65 o 8 2 0 834.59 850.85 7.23 o 10 2 0 186.58 176.26 1.82 o 12 2 0 600.40 502.99 4.62 o 14 2 0 74.77 73.84 0.91 o 16 2 0 2343.83 2232.36 22.61 o 18 2 0 172.27 165.51 2.02 o 20 2 0 162.71 142.59 2.05 o 22 2 0 216.55 231.27 3.78 o 24 2 0 105.28 128.40 2.98 o 26 2 0 51.87 45.97 1.64 o 1 3 0 830.44 866.72 10.87 o 3 3 0 666.96 668.37 6.74 o 5 3 0 952.83 1064.01 10.07 o 7 3 0 1324.40 1341.47 13.04 o 9 3 0 5.24 2.77 0.35 o 11 3 0 102.45 87.73 1.19 o 13 3 0 295.80 315.51 3.08 o 15 3 0 932.49 857.73 8.39 o 17 3 0 108.87 102.66 1.77 o 19 3 0 43.16 45.04 1.26 o 21 3 0 5.44 15.30 1.15 o 23 3 0 9.18 10.37 1.01 o 25 3 0 3.86 3.20 1.16 o 0 4 0 1736.70 1755.10 44.08 o 2 4 0 77.89 77.81 1.66 o 4 4 0 184.25 145.62 2.36 o 6 4 0 3.95 2.93 0.36 o 8 4 0 143.87 143.37 1.79 o 10 4 0 161.52 150.49 1.75 o 12 4 0 16.97 18.67 0.51 o 14 4 0 204.38 178.15 2.35 o 16 4 0 59.71 53.08 1.01 o 18 4 0 54.38 48.52 1.43 o 20 4 0 41.87 41.20 1.68 o 22 4 0 28.02 31.22 1.46 o 24 4 0 83.98 73.50 2.41 o 1 5 0 18.86 20.45 1.09 o 3 5 0 54.45 67.25 2.10 o 5 5 0 73.14 56.58 0.98 o 7 5 0 13.37 12.54 0.58 o 9 5 0 15.63 14.34 0.40 o 11 5 0 80.73 93.97 1.81 o 13 5 0 164.03 121.68 1.88 o 15 5 0 4.00 7.31 0.76 o 17 5 0 5.19 3.26 1.01 o 19 5 0 5.41 4.83 1.14 o 21 5 0 27.80 32.75 1.56 o 0 6 0 15.03 7.48 1.15 o 2 6 0 96.24 110.71 3.22 o 4 6 0 43.90 33.87 1.48 o 6 6 0 157.68 156.61 4.50 o 8 6 0 62.29 53.46 2.16 o 10 6 0 28.32 16.06 1.07 o 12 6 0 19.63 16.33 1.13 o 14 6 0 26.58 31.99 1.96 o 16 6 0 28.57 37.77 2.28 o 18 6 0 2.75 8.05 1.81 o 1 7 0 7.68 12.60 1.60 o 3 7 0 23.34 26.47 1.81 o 5 7 0 6.23 9.30 1.20 o 7 7 0 32.87 39.68 1.67 o 9 7 0 2.88 5.91 2.02 o 11 7 0 38.13 48.04 2.79 o 13 7 0 54.57 65.51 5.49 o 0 8 0 13.12 8.17 2.83 o 2 8 0 41.85 47.70 5.00 o -28 0 1 0.23 0.58 1.24 o -26 0 1 22.55 27.96 2.13 o -24 0 1 15.02 13.04 2.28 o -22 0 1 121.42 134.44 3.22 o -20 0 1 154.87 147.66 3.83 o -18 0 1 675.83 717.75 10.37 o -16 0 1 2109.34 2160.51 28.79 o -14 0 1 1240.51 1269.23 14.29 o -12 0 1 955.82 997.07 11.79 o -10 0 1 751.37 899.43 11.93 o -8 0 1 2156.98 2391.12 27.12 o -6 0 1 15243.14 15522.58 274.86 o -4 0 1 2854.46 2722.81 48.72 o -2 0 1 94.98 107.98 1.98 o 0 0 1 4217.78 3731.86 85.68 o 2 0 1 181.95 256.55 8.39 o 4 0 1 717.00 738.58 9.59 o 6 0 1 1606.87 1434.05 22.78 o 8 0 1 6.32 24.38 1.48 o 10 0 1 427.28 342.06 4.99 o 12 0 1 60.77 75.64 1.37 o 14 0 1 79.57 65.79 1.79 o 16 0 1 227.53 257.88 4.37 o 18 0 1 0.27 1.64 0.79 o 20 0 1 565.74 626.95 11.44 o 22 0 1 0.19 0.07 0.95 o 24 0 1 70.91 83.40 2.65 o 26 0 1 36.44 55.21 2.61 o -27 1 1 47.78 61.49 1.92 o -25 1 1 28.32 26.96 1.22 o -23 1 1 51.20 53.81 1.70 o -21 1 1 130.25 121.01 1.90 o -19 1 1 2705.92 2662.80 34.59 o -17 1 1 1998.77 1990.35 20.15 o -15 1 1 9.58 10.01 0.70 o -13 1 1 357.38 389.58 3.48 o -11 1 1 352.12 392.14 3.40 o -9 1 1 332.98 354.99 3.40 o -7 1 1 941.18 983.90 8.58 o -5 1 1 3015.62 2907.85 24.96 o -3 1 1 13026.01 12039.13 204.31 o 1 1 1 9693.46 8945.46 105.91 o 3 1 1 5333.28 5149.15 46.62 o 5 1 1 23.43 25.62 0.52 o 7 1 1 75.18 51.40 0.58 o 9 1 1 809.62 750.79 6.71 o 11 1 1 124.66 109.65 1.34 o 13 1 1 6.90 12.96 0.50 o 15 1 1 625.77 661.66 6.37 o 17 1 1 56.02 44.26 1.36 o 19 1 1 300.18 307.87 3.54 o 21 1 1 296.14 305.50 4.93 o 23 1 1 380.05 421.79 6.43 o 25 1 1 52.56 48.49 2.50 o -26 2 1 29.30 37.35 1.44 o -24 2 1 56.80 77.90 2.08 o -22 2 1 22.27 18.57 0.85 o -20 2 1 60.73 49.75 1.20 o -18 2 1 1736.42 1708.51 17.42 o -16 2 1 132.94 106.49 1.32 o -14 2 1 88.43 74.05 1.01 o -12 2 1 373.26 330.24 3.07 o -10 2 1 479.53 494.49 4.41 o -8 2 1 1515.19 1582.01 12.96 o -6 2 1 2806.89 2793.58 26.69 o -4 2 1 493.71 368.72 3.19 o -2 2 1 2858.99 2838.17 31.49 o 0 2 1 660.14 838.51 8.03 o 2 2 1 309.34 421.94 3.83 o 4 2 1 2345.22 2223.07 19.13 o 6 2 1 132.24 141.17 1.71 o 8 2 1 85.07 62.29 0.81 o 10 2 1 87.66 86.07 1.05 o 12 2 1 2.23 2.18 0.38 o 14 2 1 325.50 322.76 3.49 o 16 2 1 276.65 262.31 3.72 o 18 2 1 137.61 119.96 2.14 o 20 2 1 168.47 203.19 3.13 o 22 2 1 122.34 136.41 2.97 o 24 2 1 88.69 68.57 2.21 o 26 2 1 13.11 12.27 1.29 o -25 3 1 1.95 2.57 0.97 o -23 3 1 16.17 21.83 1.57 o -21 3 1 64.88 59.53 1.44 o -19 3 1 101.44 102.83 1.42 o -17 3 1 978.70 951.86 9.60 o -15 3 1 552.86 489.34 4.99 o -13 3 1 89.52 98.63 1.31 o -11 3 1 11.25 8.73 0.41 o -9 3 1 61.91 56.63 0.67 o -7 3 1 1861.64 1684.62 16.36 o -5 3 1 133.02 121.53 1.40 o -3 3 1 2856.29 2846.42 31.01 o -1 3 1 2977.91 2924.80 40.68 o 1 3 1 3865.05 3905.26 43.05 o 3 3 1 545.66 578.94 5.18 o 5 3 1 65.88 46.77 0.77 o 7 3 1 697.85 676.56 6.71 o 9 3 1 513.39 514.88 4.33 o 11 3 1 13.74 14.62 0.46 o 13 3 1 293.79 295.29 2.69 o 15 3 1 356.75 338.45 4.22 o 17 3 1 178.17 167.50 3.02 o 19 3 1 119.02 118.09 1.89 o 21 3 1 71.26 77.89 3.15 o 23 3 1 11.56 14.25 1.26 o 25 3 1 75.94 80.14 2.33 o -24 4 1 3.55 4.02 1.29 o -22 4 1 20.86 21.99 1.85 o -20 4 1 17.78 16.29 1.09 o -18 4 1 2.32 3.01 0.96 o -16 4 1 118.34 106.40 1.40 o -14 4 1 430.91 438.96 4.35 o -12 4 1 18.40 15.62 0.50 o -10 4 1 7.75 10.85 0.44 o -8 4 1 78.81 63.01 0.82 o -6 4 1 299.27 247.39 3.18 o -4 4 1 171.38 136.69 1.70 o -2 4 1 427.12 399.41 6.04 o 0 4 1 91.59 113.27 2.55 o 2 4 1 238.16 249.16 3.33 o 4 4 1 109.36 130.51 2.17 o 6 4 1 186.41 187.81 1.68 o 8 4 1 50.85 59.27 0.82 o 10 4 1 351.28 314.48 3.16 o 12 4 1 189.77 136.58 1.53 o 14 4 1 559.25 532.99 5.36 o 16 4 1 73.50 63.34 1.20 o 18 4 1 61.11 58.13 1.47 o 20 4 1 18.67 18.79 1.73 o 22 4 1 5.73 12.81 1.20 o -21 5 1 3.17 6.28 1.28 o -19 5 1 13.93 15.15 1.15 o -17 5 1 22.45 32.12 1.25 o -15 5 1 49.58 52.55 1.45 o -13 5 1 9.76 11.99 0.61 o -11 5 1 104.79 83.65 1.15 o -9 5 1 241.75 217.29 2.32 o -7 5 1 28.81 40.38 0.73 o -5 5 1 2.16 9.26 0.58 o -3 5 1 144.80 169.68 4.35 o -1 5 1 82.30 61.21 2.59 o 1 5 1 3.29 7.35 1.21 o 3 5 1 213.04 256.14 5.19 o 5 5 1 178.74 177.59 2.25 o 7 5 1 274.96 293.45 2.51 o 9 5 1 42.00 48.93 0.98 o 11 5 1 64.87 67.77 1.37 o 13 5 1 24.82 25.31 0.94 o 15 5 1 30.08 34.16 1.14 o 17 5 1 39.91 31.70 1.23 o 19 5 1 30.18 34.12 1.49 o 21 5 1 23.73 27.70 2.05 o -18 6 1 18.44 30.27 5.24 o -16 6 1 18.75 14.64 1.87 o -14 6 1 25.77 21.33 1.50 o -12 6 1 27.96 28.36 1.88 o -10 6 1 1.95 2.19 1.16 o -8 6 1 100.73 80.91 3.27 o -6 6 1 46.33 33.29 1.96 o -4 6 1 41.25 41.77 2.59 o -2 6 1 16.68 20.21 1.23 o 0 6 1 41.96 41.22 1.29 o 2 6 1 30.86 47.24 1.47 o 4 6 1 24.00 28.89 1.21 o 6 6 1 21.19 22.46 1.05 o 8 6 1 21.79 31.13 1.41 o 10 6 1 34.39 47.98 1.46 o 12 6 1 49.93 45.86 1.85 o 14 6 1 43.27 36.83 2.79 o 16 6 1 17.05 24.14 2.31 o -13 7 1 29.45 23.53 2.04 o -11 7 1 73.41 66.04 2.75 o -9 7 1 26.59 23.48 1.44 o -7 7 1 21.62 19.75 2.14 o -5 7 1 11.67 14.26 1.11 o -3 7 1 0.67 6.51 1.24 o -1 7 1 8.51 9.04 1.15 o 1 7 1 3.38 2.78 1.04 o 3 7 1 2.53 15.16 1.34 o 5 7 1 18.99 14.78 2.09 o 7 7 1 24.92 20.70 1.89 o 9 7 1 8.14 7.76 1.52 o 11 7 1 4.74 2.74 1.50 o -2 8 1 5.27 12.32 2.29 o 0 8 1 30.38 48.42 2.49 o 2 8 1 30.52 57.32 6.81 o -28 0 2 4.21 2.52 1.22 o -26 0 2 160.32 163.57 3.92 o -24 0 2 19.97 23.67 1.36 o -22 0 2 14.38 23.74 1.60 o -20 0 2 2554.33 2637.44 57.60 o -18 0 2 1461.48 1611.40 24.58 o -16 0 2 2.12 7.38 0.68 o -14 0 2 0.56 3.81 0.53 o -12 0 2 1054.34 1181.51 13.88 o -10 0 2 323.41 290.67 3.99 o -8 0 2 151.74 120.87 2.01 o -6 0 2 159.67 144.06 2.01 o -4 0 2 6197.48 5803.94 90.71 o -2 0 2 5999.47 6185.84 216.53 o 0 0 2 2411.56 2528.32 46.89 o 2 0 2 14238.31 12941.60 288.99 o 4 0 2 11789.71 11402.88 166.25 o 6 0 2 3982.23 3399.09 45.47 o 8 0 2 2067.00 2359.48 33.72 o 10 0 2 459.22 484.33 6.44 o 12 0 2 197.31 165.11 3.07 o 14 0 2 766.20 757.66 12.05 o 16 0 2 322.58 333.57 4.95 o 18 0 2 104.42 113.14 2.13 o 20 0 2 60.64 60.44 2.00 o 22 0 2 205.27 224.94 5.60 o 24 0 2 24.41 33.96 1.87 o 26 0 2 11.46 14.45 2.05 o -29 1 2 43.23 46.25 1.67 o -27 1 2 111.09 120.53 2.62 o -25 1 2 106.40 109.43 2.21 o -23 1 2 69.35 64.64 1.39 o -21 1 2 58.02 43.13 1.38 o -19 1 2 189.66 169.36 2.51 o -17 1 2 1658.81 1640.66 14.96 o -15 1 2 178.62 138.33 1.41 o -13 1 2 1078.97 1039.19 9.19 o -11 1 2 1123.99 1240.22 10.72 o -9 1 2 687.19 668.10 5.68 o -7 1 2 1231.88 1290.49 10.84 o -5 1 2 2235.70 2201.95 20.16 o -3 1 2 2863.20 2805.86 26.73 o -1 1 2 1571.30 1725.68 15.99 o 1 1 2 1569.07 1253.88 12.83 o 3 1 2 526.05 541.21 5.38 o 5 1 2 2728.48 2437.23 20.43 o 7 1 2 1692.37 1876.30 16.01 o 9 1 2 1090.33 1345.78 11.12 o 11 1 2 166.25 147.87 1.62 o 13 1 2 332.58 350.30 3.57 o 15 1 2 609.94 593.74 6.05 o 17 1 2 459.30 429.80 5.11 o 19 1 2 17.38 20.24 1.12 o 21 1 2 5.62 14.02 0.96 o 23 1 2 33.43 20.05 1.19 o 25 1 2 177.08 175.14 3.69 o -28 2 2 1.85 0.78 1.12 o -26 2 2 61.55 63.36 1.79 o -24 2 2 35.90 43.38 2.07 o -22 2 2 68.41 73.30 1.34 o -20 2 2 771.60 752.61 8.05 o -18 2 2 1881.72 1714.84 16.90 o -16 2 2 430.04 389.42 3.69 o -14 2 2 1646.42 1656.39 14.01 o -12 2 2 164.64 207.79 2.13 o -10 2 2 156.79 160.39 1.46 o -8 2 2 1791.25 1733.50 16.96 o -6 2 2 515.05 446.03 4.04 o -4 2 2 2226.45 2156.65 18.22 o -2 2 2 1030.76 1020.02 9.49 o 0 2 2 1296.90 1240.21 10.83 o 2 2 2 1443.83 1419.23 12.27 o 4 2 2 1060.25 948.43 7.48 o 6 2 2 1184.35 1136.38 9.09 o 8 2 2 1629.54 1603.04 12.87 o 10 2 2 69.05 68.74 0.78 o 12 2 2 152.05 145.07 1.63 o 14 2 2 297.54 323.66 3.64 o 16 2 2 320.72 296.24 3.40 o 18 2 2 221.36 188.24 2.67 o 20 2 2 4.98 4.09 0.90 o 22 2 2 112.03 115.30 2.97 o 24 2 2 171.74 182.44 3.84 o -27 3 2 3.12 2.86 1.42 o -25 3 2 0.79 3.45 1.21 o -23 3 2 31.35 27.92 1.96 o -21 3 2 114.70 113.35 1.93 o -19 3 2 103.04 99.15 1.36 o -17 3 2 287.03 282.31 3.48 o -15 3 2 522.93 479.91 4.67 o -13 3 2 74.41 99.13 1.10 o -11 3 2 6.42 5.65 0.36 o -9 3 2 776.29 742.88 6.61 o -7 3 2 246.55 209.41 2.41 o -5 3 2 868.17 821.96 7.67 o -3 3 2 499.72 546.93 6.18 o -1 3 2 933.71 1036.69 11.95 o 1 3 2 1124.09 1130.13 9.60 o 3 3 2 960.42 1015.63 9.87 o 5 3 2 110.13 122.22 1.44 o 7 3 2 914.74 926.44 8.01 o 9 3 2 65.53 56.78 0.98 o 11 3 2 32.45 21.54 0.64 o 13 3 2 396.01 401.51 7.09 o 15 3 2 52.38 57.89 1.33 o 17 3 2 290.55 327.86 3.61 o 19 3 2 28.52 28.01 1.87 o 21 3 2 67.78 70.02 2.20 o 23 3 2 117.73 135.91 2.95 o -24 4 2 10.04 7.61 1.19 o -22 4 2 0.89 -0.99 1.10 o -20 4 2 7.69 8.04 1.02 o -18 4 2 17.53 16.71 0.85 o -16 4 2 118.71 100.46 1.61 o -14 4 2 36.82 31.88 0.73 o -12 4 2 200.63 188.86 2.40 o -10 4 2 183.73 170.39 2.06 o -8 4 2 173.86 149.69 1.57 o -6 4 2 15.39 25.73 0.52 o -4 4 2 258.55 276.28 3.22 o -2 4 2 267.76 282.72 3.04 o 0 4 2 717.02 724.30 8.40 o 2 4 2 1598.84 1647.83 16.29 o 4 4 2 311.36 384.20 3.72 o 6 4 2 241.15 257.33 2.72 o 8 4 2 512.33 443.07 4.19 o 10 4 2 382.12 345.80 3.53 o 12 4 2 96.42 106.89 1.59 o 14 4 2 68.45 69.41 1.73 o 16 4 2 45.50 36.86 1.37 o 18 4 2 36.25 33.54 1.19 o 20 4 2 121.51 145.31 2.99 o 22 4 2 13.40 11.97 1.24 o -23 5 2 29.38 25.64 2.02 o -21 5 2 15.45 19.47 1.22 o -19 5 2 21.35 25.72 1.13 o -17 5 2 16.39 21.26 1.08 o -15 5 2 274.60 267.29 3.40 o -13 5 2 46.73 64.63 1.13 o -11 5 2 216.07 209.16 2.15 o -9 5 2 53.29 54.83 1.01 o -7 5 2 324.15 293.73 4.69 o -5 5 2 31.73 32.81 0.95 o -3 5 2 615.96 678.60 11.99 o -1 5 2 56.33 52.48 1.61 o 1 5 2 361.02 368.42 5.23 o 3 5 2 79.55 93.30 1.63 o 5 5 2 9.89 16.60 0.50 o 7 5 2 119.29 128.26 1.37 o 9 5 2 39.23 38.04 0.79 o 11 5 2 219.17 167.88 3.52 o 13 5 2 34.58 30.06 0.96 o 15 5 2 11.25 15.89 1.04 o 17 5 2 3.74 2.36 0.98 o 19 5 2 47.60 48.52 1.57 o -20 6 2 20.93 26.33 2.44 o -18 6 2 13.84 14.17 2.08 o -16 6 2 2.66 2.60 1.63 o -14 6 2 88.23 80.55 4.04 o -12 6 2 79.20 85.48 2.64 o -10 6 2 18.77 16.87 1.82 o -8 6 2 1.97 4.95 1.14 o -6 6 2 24.38 18.57 2.03 o -4 6 2 102.95 136.40 2.63 o -2 6 2 59.05 55.05 2.55 o 0 6 2 10.17 5.11 0.75 o 2 6 2 0.26 4.90 1.14 o 4 6 2 53.55 47.89 1.80 o 6 6 2 40.14 38.86 1.19 o 8 6 2 15.56 12.96 1.04 o 10 6 2 2.52 4.89 1.33 o 12 6 2 38.14 36.01 1.77 o 14 6 2 11.88 15.06 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