#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/59/2215912.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_2215912_Fobs loop_ _publ_author_name 'Robert, Kirgan' 'Moore, Curtis' 'Eichhorn, David' 'Rillema, D. Paul' _publ_section_title ; 4-Acetylresorcinol ; _journal_coeditor_code FL2166 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4252 _journal_volume 63 _journal_year 2007 _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 92.369 _cell_angle_gamma 90.000 _cell_length_a 7.1325 _cell_length_b 13.7067 _cell_length_c 7.2998 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file fl2166Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RK0016 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.78 _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 2101.06 1962.05 109.87 o 2 0 0 42.65 41.98 1.92 o 3 0 0 1967.75 2300.31 89.54 o 4 0 0 4302.74 4509.55 182.72 o 5 0 0 65.69 64.52 2.76 o 6 0 0 28.16 24.62 1.62 o 7 0 0 48.98 40.85 3.61 o 8 0 0 115.96 120.60 11.24 o 1 1 0 17.88 17.88 0.82 o 2 1 0 25.45 34.22 1.39 o 3 1 0 117.59 105.89 3.06 o 4 1 0 174.13 156.59 4.50 o 5 1 0 33.10 36.57 1.26 o 6 1 0 0.14 0.17 0.42 o 7 1 0 9.52 7.77 1.06 o 8 1 0 150.58 138.79 11.72 o 0 2 0 3754.86 3183.42 119.30 o 1 2 0 454.43 433.30 8.30 o 2 2 0 0.06 0.28 0.19 o 3 2 0 188.68 200.79 5.53 o 4 2 0 398.76 420.66 11.65 o 5 2 0 2.90 1.68 0.41 o 6 2 0 0.06 0.09 0.44 o 7 2 0 5.42 5.72 1.04 o 8 2 0 0.03 -1.60 1.06 o 1 3 0 58.14 74.52 1.30 o 2 3 0 69.03 64.14 1.39 o 3 3 0 12.92 13.57 0.68 o 4 3 0 2.12 1.94 0.34 o 5 3 0 26.22 24.92 1.10 o 6 3 0 99.53 96.94 3.27 o 7 3 0 6.69 4.90 1.48 o 8 3 0 0.87 0.10 1.31 o 0 4 0 103.04 89.73 3.51 o 1 4 0 306.72 287.75 4.83 o 2 4 0 1860.54 1957.25 36.37 o 3 4 0 121.73 112.03 2.40 o 4 4 0 36.38 38.80 1.05 o 5 4 0 8.16 7.82 0.58 o 6 4 0 258.31 266.31 11.53 o 7 4 0 0.01 -0.31 0.91 o 8 4 0 1.04 -0.29 1.76 o 1 5 0 23.03 23.56 0.63 o 2 5 0 3912.99 4063.23 75.35 o 3 5 0 201.61 213.82 4.25 o 4 5 0 36.66 38.82 1.01 o 5 5 0 679.18 716.75 18.76 o 6 5 0 1909.01 1937.60 78.55 o 7 5 0 18.95 18.93 1.89 o 8 5 0 3.22 2.08 1.20 o 0 6 0 16.59 19.33 1.01 o 1 6 0 147.52 159.06 2.98 o 2 6 0 1230.17 1269.69 23.44 o 3 6 0 0.32 0.08 0.25 o 4 6 0 40.39 42.33 1.23 o 5 6 0 263.67 262.64 6.77 o 6 6 0 228.09 226.31 10.11 o 7 6 0 17.47 14.23 1.73 o 8 6 0 43.61 40.77 3.02 o 1 7 0 18.22 18.84 0.69 o 2 7 0 262.76 284.32 4.86 o 3 7 0 194.05 213.27 4.74 o 4 7 0 6.45 6.35 0.57 o 5 7 0 156.90 159.29 4.85 o 6 7 0 187.14 188.61 7.26 o 7 7 0 37.14 39.45 2.94 o 8 7 0 3.99 3.38 1.44 o 0 8 0 55.48 50.32 2.75 o 1 8 0 533.98 540.05 9.88 o 2 8 0 5.73 5.88 0.35 o 3 8 0 56.02 53.68 2.11 o 4 8 0 13.06 10.67 0.82 o 5 8 0 171.00 176.37 5.39 o 6 8 0 0.04 0.38 0.88 o 7 8 0 1.48 1.51 1.20 o 1 9 0 10.61 10.78 0.58 o 2 9 0 24.24 27.88 0.86 o 3 9 0 48.83 57.80 2.01 o 4 9 0 1.42 2.20 0.59 o 5 9 0 0.56 0.67 0.65 o 6 9 0 22.29 21.94 1.69 o 7 9 0 35.12 35.67 4.44 o 0 10 0 2723.02 2624.74 59.23 o 1 10 0 125.00 116.69 2.63 o 2 10 0 33.72 33.48 1.05 o 3 10 0 97.53 83.05 2.73 o 4 10 0 359.91 333.75 9.02 o 5 10 0 2.74 2.35 0.78 o 6 10 0 0.93 1.65 0.91 o 7 10 0 33.31 39.11 2.83 o 1 11 0 15.76 12.88 0.85 o 2 11 0 55.13 58.19 1.93 o 3 11 0 23.50 20.49 1.52 o 4 11 0 1.24 1.60 0.71 o 5 11 0 3.89 4.48 0.83 o 6 11 0 27.95 29.35 2.38 o 0 12 0 424.94 443.91 12.66 o 1 12 0 389.87 383.36 8.23 o 2 12 0 0.23 0.26 0.52 o 3 12 0 242.59 241.33 9.50 o 4 12 0 57.88 56.66 3.51 o 5 12 0 31.72 29.63 1.86 o 6 12 0 0.09 1.96 1.06 o 1 13 0 147.35 151.74 4.06 o 2 13 0 0.12 0.29 0.59 o 3 13 0 2.33 -0.08 0.77 o 4 13 0 0.71 0.97 1.15 o 5 13 0 73.71 73.10 5.07 o 0 14 0 52.12 49.71 3.75 o 1 14 0 43.90 50.50 2.19 o 2 14 0 4.65 2.80 1.19 o 3 14 0 0.07 0.05 0.95 o 4 14 0 1.18 -0.29 1.05 o 1 15 0 5.24 5.18 1.73 o 2 15 0 49.96 61.53 3.80 o 3 15 0 7.29 6.59 1.64 o 4 15 0 7.53 8.07 1.62 o 0 16 0 60.62 65.13 5.38 o 1 16 0 2.74 0.44 2.29 o 2 16 0 0.04 0.13 1.64 o -8 1 1 0.74 1.08 1.11 o -7 1 1 61.43 53.53 3.65 o -6 1 1 28.28 32.13 2.57 o -5 1 1 5.95 4.15 0.57 o -4 1 1 216.31 236.99 19.06 o -3 1 1 64.07 68.43 13.82 o -2 1 1 765.75 722.51 26.45 o -1 1 1 211.30 201.45 4.40 o 0 1 1 821.66 788.66 12.61 o 1 1 1 144.41 141.31 2.33 o 2 1 1 49.52 41.24 0.92 o 3 1 1 421.11 405.88 7.90 o 4 1 1 42.65 42.53 1.31 o 5 1 1 130.13 133.35 3.84 o 6 1 1 35.26 34.69 1.63 o 7 1 1 9.32 10.00 1.54 o 8 1 1 0.56 -0.49 1.22 o -8 2 1 7.19 5.10 1.01 o -7 2 1 377.60 374.86 14.65 o -6 2 1 0.52 0.50 0.39 o -5 2 1 189.46 203.02 6.96 o -4 2 1 9.34 10.83 0.61 o -3 2 1 105.25 123.91 4.31 o -2 2 1 236.09 211.47 5.60 o -1 2 1 1847.65 1705.22 34.72 o 0 2 1 3195.13 3076.28 50.37 o 1 2 1 3679.53 3439.33 53.69 o 2 2 1 1930.33 1853.11 33.49 o 3 2 1 0.96 0.27 0.16 o 4 2 1 56.86 70.24 1.55 o 5 2 1 73.80 79.57 2.10 o 6 2 1 106.32 108.79 9.22 o 7 2 1 2.68 2.10 1.68 o 8 2 1 190.48 197.23 10.78 o -8 3 1 0.15 -0.26 1.08 o -7 3 1 0.04 0.47 0.70 o -6 3 1 1.03 0.58 0.44 o -5 3 1 571.93 578.55 17.74 o -4 3 1 129.79 145.25 3.93 o -3 3 1 0.90 3.11 0.27 o -2 3 1 0.18 -0.32 0.21 o -1 3 1 2428.42 2318.97 39.06 o 0 3 1 468.07 439.65 7.95 o 1 3 1 475.61 436.39 6.90 o 2 3 1 395.75 399.01 6.59 o 3 3 1 197.02 171.39 3.20 o 4 3 1 23.75 22.27 0.62 o 5 3 1 51.57 58.62 1.58 o 6 3 1 166.90 167.79 9.05 o 7 3 1 0.09 -1.21 1.10 o 8 3 1 27.84 24.46 2.75 o -8 4 1 0.09 -0.51 0.90 o -7 4 1 9.31 8.96 1.18 o -6 4 1 3.99 3.27 0.61 o -5 4 1 0.51 0.34 0.36 o -4 4 1 19.09 21.03 0.85 o -3 4 1 297.34 275.78 6.06 o -2 4 1 353.00 326.10 6.22 o -1 4 1 106.41 96.49 1.71 o 0 4 1 836.32 803.92 13.45 o 1 4 1 537.25 477.46 9.23 o 2 4 1 261.85 242.57 3.73 o 3 4 1 136.20 121.29 2.30 o 4 4 1 37.21 36.81 0.97 o 5 4 1 0.00 0.15 0.35 o 6 4 1 8.14 7.54 1.61 o 7 4 1 0.11 -1.60 1.07 o 8 4 1 0.04 -0.27 1.84 o -8 5 1 0.03 0.69 1.00 o -7 5 1 2.42 2.30 0.90 o -6 5 1 8.58 6.87 1.58 o -5 5 1 8.36 7.68 0.69 o -4 5 1 26.26 28.27 0.85 o -3 5 1 68.28 75.81 1.53 o -2 5 1 78.12 81.75 1.85 o -1 5 1 0.22 0.86 0.16 o 0 5 1 133.08 127.54 2.85 o 1 5 1 28.85 30.74 0.65 o 2 5 1 98.02 100.01 1.69 o 3 5 1 6.37 4.26 0.36 o 4 5 1 50.63 52.16 1.37 o 5 5 1 0.38 0.87 0.41 o 6 5 1 8.18 9.37 1.16 o 7 5 1 3.06 3.87 1.16 o 8 5 1 2.25 1.50 1.27 o -8 6 1 23.36 24.89 4.03 o -7 6 1 5.15 4.02 1.31 o -6 6 1 229.89 237.88 10.47 o -5 6 1 45.87 47.80 1.79 o -4 6 1 1.04 0.95 0.26 o -3 6 1 117.09 111.33 2.46 o -2 6 1 395.52 430.64 9.03 o -1 6 1 106.27 112.37 2.09 o 0 6 1 390.22 377.52 6.40 o 1 6 1 68.04 67.07 1.82 o 2 6 1 14.77 21.99 0.77 o 3 6 1 89.42 90.98 2.70 o 4 6 1 62.51 62.02 1.79 o 5 6 1 2.77 2.05 0.48 o 6 6 1 29.32 26.96 1.86 o 7 6 1 85.61 92.99 5.04 o 8 6 1 0.48 -0.29 1.28 o -7 7 1 54.75 55.41 3.46 o -6 7 1 41.48 35.33 2.51 o -5 7 1 1367.29 1350.00 45.47 o -4 7 1 32.45 32.76 1.14 o -3 7 1 3.22 1.51 0.32 o -2 7 1 279.98 347.23 7.07 o -1 7 1 1134.47 1302.43 22.90 o 0 7 1 255.36 237.90 4.57 o 1 7 1 484.30 428.11 8.22 o 2 7 1 785.27 869.95 13.98 o 3 7 1 206.60 234.50 5.17 o 4 7 1 26.52 29.14 1.26 o 5 7 1 3.76 3.48 0.61 o 6 7 1 894.60 921.07 27.88 o 7 7 1 54.84 59.78 3.95 o -7 8 1 67.51 74.49 4.42 o -6 8 1 2.03 0.32 1.07 o -5 8 1 33.85 32.02 1.75 o -4 8 1 0.01 -0.10 0.41 o -3 8 1 67.13 76.93 2.10 o -2 8 1 15.57 12.27 0.55 o -1 8 1 15.98 12.13 0.56 o 0 8 1 22.03 26.88 0.89 o 1 8 1 0.33 0.74 0.28 o 2 8 1 79.36 84.42 1.73 o 3 8 1 51.51 53.75 1.91 o 4 8 1 9.85 11.07 0.83 o 5 8 1 7.90 8.13 0.84 o 6 8 1 8.46 7.97 1.11 o 7 8 1 0.55 -1.46 0.97 o -7 9 1 0.82 2.48 1.38 o -6 9 1 14.79 13.58 1.55 o -5 9 1 0.61 0.21 0.60 o -4 9 1 0.13 0.03 0.49 o -3 9 1 25.42 21.37 1.20 o -2 9 1 32.18 35.98 1.37 o -1 9 1 1.14 1.52 0.35 o 0 9 1 55.46 55.52 1.72 o 1 9 1 0.75 -0.02 0.30 o 2 9 1 19.01 16.50 0.64 o 3 9 1 5.05 3.82 0.51 o 4 9 1 82.52 77.38 2.62 o 5 9 1 9.60 10.58 0.92 o 6 9 1 1.43 1.47 0.87 o 7 9 1 0.18 1.18 1.21 o -7 10 1 17.21 17.88 3.12 o -6 10 1 49.39 50.16 2.57 o -5 10 1 6.58 7.47 0.96 o -4 10 1 62.29 65.87 3.08 o -3 10 1 66.30 68.21 2.82 o -2 10 1 68.54 68.99 2.00 o -1 10 1 15.64 16.50 1.03 o 0 10 1 34.06 38.58 1.48 o 1 10 1 97.46 98.84 2.34 o 2 10 1 5.95 5.81 0.51 o 3 10 1 73.84 76.11 2.39 o 4 10 1 0.08 0.01 0.60 o 5 10 1 29.08 28.55 1.59 o 6 10 1 2.46 2.13 0.95 o -6 11 1 26.96 31.29 2.16 o -5 11 1 0.27 -0.36 0.77 o -4 11 1 46.32 39.77 1.87 o -3 11 1 28.95 29.88 1.89 o -2 11 1 55.41 55.39 1.95 o -1 11 1 0.10 0.23 0.40 o 0 11 1 442.99 448.96 9.21 o 1 11 1 28.96 27.51 1.13 o 2 11 1 0.20 0.33 0.46 o 3 11 1 1.50 1.58 0.68 o 4 11 1 141.95 138.37 4.69 o 5 11 1 2.79 3.57 0.92 o 6 11 1 5.17 6.19 1.28 o -6 12 1 0.97 1.76 1.09 o -5 12 1 40.01 43.47 2.35 o -4 12 1 50.92 39.22 1.96 o -3 12 1 343.03 299.08 8.56 o -2 12 1 0.48 0.21 0.57 o -1 12 1 28.48 28.32 1.31 o 0 12 1 950.26 967.45 19.99 o 1 12 1 986.12 998.03 20.48 o 2 12 1 24.67 27.94 2.07 o 3 12 1 10.90 11.41 1.12 o 4 12 1 204.22 179.65 5.40 o 5 12 1 39.25 32.47 2.29 o 6 12 1 10.60 11.46 2.20 o -5 13 1 7.71 4.93 1.33 o -4 13 1 2.02 0.55 0.82 o -3 13 1 20.92 20.94 1.48 o -2 13 1 4.09 3.51 0.81 o -1 13 1 0.06 -0.02 0.58 o 0 13 1 11.45 11.85 1.05 o 1 13 1 53.82 56.67 2.18 o 2 13 1 11.74 8.18 0.97 o 3 13 1 9.34 9.62 1.64 o 4 13 1 4.00 3.25 1.36 o 5 13 1 0.10 -0.29 1.29 o -4 14 1 0.28 0.79 1.07 o -3 14 1 12.69 6.80 1.79 o -2 14 1 23.09 27.52 2.39 o -1 14 1 15.57 15.48 1.53 o 0 14 1 49.18 46.94 2.40 o 1 14 1 11.35 10.50 1.27 o 2 14 1 6.16 3.61 1.30 o 3 14 1 10.94 16.49 3.03 o 4 14 1 25.89 23.03 2.64 o -3 15 1 18.27 14.20 1.92 o -2 15 1 23.98 25.52 2.42 o -1 15 1 0.09 0.36 0.94 o 0 15 1 44.45 40.65 2.39 o 1 15 1 49.71 49.02 4.01 o 2 15 1 11.85 12.91 2.23 o 3 15 1 1.08 1.43 1.72 o -2 16 1 137.41 171.76 12.85 o -1 16 1 29.10 26.66 3.38 o 0 16 1 2.04 3.24 1.46 o 1 16 1 0.01 0.36 1.65 o 2 16 1 3.01 2.44 1.86 o -8 0 2 0.82 1.90 3.63 o -7 0 2 0.35 1.42 3.53 o -6 0 2 12.85 5.32 3.48 o -5 0 2 25.18 36.44 7.11 o -4 0 2 200.91 266.64 29.23 o -3 0 2 6507.41 6598.69 264.29 o -2 0 2 820.03 937.16 32.88 o -1 0 2 138.28 156.32 3.93 o 0 0 2 1413.75 1371.48 30.28 o 1 0 2 33045.74 49919.66 2905.93 o 2 0 2 205.61 230.15 5.33 o 3 0 2 1.92 0.60 0.33 o 4 0 2 582.06 620.43 19.87 o 5 0 2 724.77 767.38 30.06 o 6 0 2 3.25 3.92 1.61 o 7 0 2 2.05 2.97 1.79 o 8 0 2 78.75 80.18 13.14 o -8 1 2 2.82 1.31 2.63 o -7 1 2 276.54 174.95 22.33 o -6 1 2 0.53 -0.71 1.53 o -5 1 2 8.24 6.07 2.18 o -4 1 2 18.52 26.82 4.69 o -3 1 2 481.26 547.94 18.16 o -2 1 2 1115.70 1126.76 24.21 o -1 1 2 21.76 24.44 0.55 o 0 1 2 493.79 506.98 7.63 o 1 1 2 7063.59 6996.88 107.46 o 2 1 2 232.91 240.55 3.74 o 3 1 2 1.09 1.64 0.25 o 4 1 2 73.40 70.25 1.91 o 5 1 2 453.19 457.17 12.88 o 6 1 2 25.41 27.55 3.08 o 7 1 2 2.51 2.30 1.34 o 8 1 2 0.26 -0.73 1.34 o -8 2 2 1.61 1.00 2.53 o -7 2 2 40.25 38.23 8.69 o -6 2 2 22.92 13.99 3.27 o -5 2 2 8.84 8.79 0.93 o -4 2 2 0.99 1.09 0.33 o -3 2 2 449.28 465.08 13.86 o -2 2 2 6.03 5.95 0.37 o -1 2 2 3.98 6.37 0.26 o 0 2 2 279.69 276.06 4.19 o 1 2 2 1039.57 1002.22 14.36 o 2 2 2 3.87 3.12 0.21 o 3 2 2 0.17 0.61 0.24 o 4 2 2 86.55 88.01 2.17 o 5 2 2 38.89 40.62 1.59 o 6 2 2 0.32 0.08 0.81 o 7 2 2 1.53 1.72 1.25 o 8 2 2 0.70 -1.30 1.16 o -8 3 2 18.30 10.93 6.16 o -7 3 2 0.03 -0.03 0.69 o -6 3 2 0.94 1.01 0.50 o -5 3 2 4.67 4.93 0.68 o -4 3 2 86.85 91.64 3.03 o -3 3 2 38.39 38.72 1.12 o -2 3 2 93.73 100.91 2.04 o -1 3 2 111.52 126.32 2.19 o 0 3 2 10.88 6.13 0.27 o 1 3 2 142.15 145.87 2.53 o 2 3 2 195.65 197.10 3.39 o 3 3 2 162.61 163.30 3.63 o 4 3 2 11.72 15.26 0.72 o 5 3 2 8.70 8.90 0.75 o 6 3 2 5.20 4.06 1.46 o 7 3 2 57.54 56.33 3.32 o 8 3 2 1.41 0.12 1.45 o -8 4 2 49.26 65.57 6.43 o -7 4 2 0.17 0.63 0.90 o -6 4 2 11.00 11.75 0.89 o -5 4 2 1425.00 1433.75 40.33 o -4 4 2 62.18 57.57 3.03 o -3 4 2 6.29 7.95 0.46 o -2 4 2 4.86 2.51 0.22 o -1 4 2 3144.45 3248.07 52.29 o 0 4 2 310.69 311.71 4.93 o 1 4 2 145.92 142.08 2.39 o 2 4 2 132.44 127.72 2.23 o 3 4 2 16.10 13.93 0.69 o 4 4 2 61.04 54.57 2.22 o 5 4 2 27.59 25.06 1.23 o 6 4 2 33.27 32.65 2.10 o 7 4 2 4.31 3.67 1.55 o 8 4 2 3.20 -0.08 1.26 o -8 5 2 15.54 23.79 2.38 o -7 5 2 41.19 41.93 2.54 o -6 5 2 47.60 46.00 2.69 o -5 5 2 1150.06 1159.13 30.73 o -4 5 2 185.95 184.60 4.29 o -3 5 2 152.44 172.10 3.34 o -2 5 2 224.57 220.06 4.25 o -1 5 2 625.68 692.41 10.77 o 0 5 2 4.08 5.29 0.34 o 1 5 2 2.49 0.96 0.23 o 2 5 2 105.70 112.38 2.07 o 3 5 2 2793.49 2855.81 53.21 o 4 5 2 18.38 19.56 1.00 o 5 5 2 0.00 -0.22 0.61 o 6 5 2 572.36 582.95 20.38 o 7 5 2 1100.78 1179.53 40.65 o 8 5 2 2.45 -0.74 1.35 o -8 6 2 121.03 150.53 7.06 o -7 6 2 32.77 33.73 2.39 o -6 6 2 35.38 32.42 2.42 o -5 6 2 1314.33 1327.91 43.78 o -4 6 2 729.32 729.68 15.88 o -3 6 2 8.47 12.52 0.64 o -2 6 2 93.27 110.50 3.03 o -1 6 2 2328.61 2419.32 39.22 o 0 6 2 43.62 41.61 0.99 o 1 6 2 30.73 32.29 0.97 o 2 6 2 9.24 7.43 0.40 o 3 6 2 2.26 2.18 0.31 o 4 6 2 72.26 69.54 2.30 o 5 6 2 16.60 15.11 1.19 o 6 6 2 1.08 0.17 0.80 o 7 6 2 16.21 13.42 1.70 o -7 7 2 29.26 31.58 2.42 o -6 7 2 22.75 20.27 2.58 o -5 7 2 23.88 23.07 1.59 o -4 7 2 1.10 1.32 0.44 o -3 7 2 18.94 17.87 0.80 o -2 7 2 33.04 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