#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204084.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_2204084_Fobs loop_ _publ_author_name 'Liu, Zhao-Di' 'Qu, Yang' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; 5-Bromosalicylic acid ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1310 _journal_page_last o1311 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.060 _cell_angle_beta 90.400 _cell_angle_gamma 101.190 _cell_length_a 4.8050 _cell_length_b 12.0470 _cell_length_c 14.6660 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file su6123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sxz20 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.63 _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 91.99 92.82 13.44 o 2 0 0 7315.88 7628.49 120.50 o 3 0 0 749.81 738.30 31.94 o 4 0 0 250.85 281.31 40.44 o 5 0 0 121.83 194.71 25.26 o -5 1 0 89.47 51.29 17.51 o -4 1 0 127.23 151.69 26.48 o -3 1 0 370.83 353.94 23.41 o -2 1 0 1.06 -0.59 2.80 o -1 1 0 37.71 27.61 3.57 o 0 1 0 70.84 88.02 10.22 o 1 1 0 3717.24 3987.65 63.95 o 2 1 0 9189.53 9792.39 153.01 o 3 1 0 748.82 682.01 28.91 o 4 1 0 960.17 941.28 71.76 o 5 1 0 0.73 -0.65 17.89 o -5 2 0 19.81 11.55 14.03 o -4 2 0 757.95 749.98 60.78 o -3 2 0 210.77 198.20 16.02 o -2 2 0 4005.51 4055.70 96.19 o -1 2 0 2192.87 2335.69 39.94 o 0 2 0 541.77 597.34 17.98 o 1 2 0 6687.08 7559.78 118.29 o 2 2 0 33.48 42.90 10.15 o 3 2 0 18.74 9.99 10.98 o 4 2 0 54.67 50.28 28.03 o 5 2 0 89.80 121.66 47.29 o -5 3 0 78.91 97.09 27.25 o -4 3 0 289.01 312.85 23.94 o -3 3 0 496.73 489.77 23.26 o -2 3 0 3072.08 3033.75 65.52 o -1 3 0 4638.06 4869.47 78.71 o 0 3 0 14177.55 15580.46 235.73 o 1 3 0 174.51 186.18 11.24 o 2 3 0 777.88 735.93 21.18 o 3 3 0 353.24 355.61 23.50 o 4 3 0 50.11 46.37 14.45 o 5 3 0 28.59 52.53 19.06 o -5 4 0 48.96 56.01 16.68 o -4 4 0 5.21 5.51 11.86 o -3 4 0 12.72 5.13 5.53 o -2 4 0 74.00 79.61 9.93 o -1 4 0 310.04 305.87 12.89 o 0 4 0 203.10 193.64 12.32 o 1 4 0 1991.77 2207.63 81.26 o 2 4 0 1325.01 1280.41 31.46 o 3 4 0 193.72 196.36 23.23 o 4 4 0 226.08 241.85 24.91 o 5 4 0 1.36 -5.94 16.45 o -5 5 0 48.30 52.25 16.03 o -4 5 0 393.25 398.74 26.85 o -3 5 0 476.53 449.66 17.74 o -2 5 0 346.57 327.91 13.59 o -1 5 0 1592.01 1655.74 34.22 o 0 5 0 4.18 4.55 3.95 o 1 5 0 385.10 406.60 15.33 o 2 5 0 136.80 139.08 27.07 o 3 5 0 18.92 13.35 12.18 o 4 5 0 0.09 3.41 16.21 o -5 6 0 70.08 95.74 18.83 o -4 6 0 283.86 346.62 31.62 o -3 6 0 37.64 32.50 8.09 o -2 6 0 2346.38 2246.60 46.38 o -1 6 0 156.77 163.40 10.23 o 0 6 0 2706.74 2836.03 62.70 o 1 6 0 743.18 737.82 34.17 o 2 6 0 236.07 235.92 18.41 o 3 6 0 217.24 245.08 39.40 o 4 6 0 11.33 1.07 25.84 o -5 7 0 15.67 4.13 13.74 o -4 7 0 0.95 2.98 10.92 o -3 7 0 13.23 16.69 8.06 o -2 7 0 21.52 22.87 6.94 o -1 7 0 13.66 13.56 8.72 o 0 7 0 833.47 785.55 34.31 o 1 7 0 131.96 128.23 17.43 o 2 7 0 480.26 493.29 39.27 o 3 7 0 16.39 25.31 23.83 o 4 7 0 35.50 29.60 31.78 o -5 8 0 23.82 23.19 14.95 o -4 8 0 23.66 42.07 14.89 o -3 8 0 467.33 459.33 33.90 o -2 8 0 417.82 371.59 25.55 o -1 8 0 278.64 268.68 23.05 o 0 8 0 1.18 9.28 11.28 o 1 8 0 154.76 155.38 21.08 o 2 8 0 1.41 -2.61 13.71 o 3 8 0 26.10 36.18 28.76 o -5 9 0 6.65 -30.41 20.27 o -4 9 0 81.34 64.58 26.99 o -3 9 0 0.61 9.84 12.03 o -2 9 0 475.99 414.37 29.39 o -1 9 0 324.73 348.25 44.05 o 0 9 0 593.90 584.36 34.44 o 1 9 0 70.05 65.52 23.49 o 2 9 0 37.31 38.09 16.07 o 3 9 0 48.13 48.26 31.75 o -4 10 0 0.97 -21.18 21.28 o -3 10 0 0.68 -7.77 11.65 o -2 10 0 1.45 14.54 13.53 o -1 10 0 1.92 5.13 13.24 o 0 10 0 474.26 488.68 35.05 o 1 10 0 0.08 0.68 13.93 o 2 10 0 29.37 43.09 18.02 o -4 11 0 0.29 18.56 26.38 o -3 11 0 48.91 58.55 21.80 o -2 11 0 2.21 -5.63 13.82 o -1 11 0 1.81 -11.99 13.35 o 0 11 0 201.58 225.98 30.07 o 1 11 0 3.32 -7.87 19.13 o 2 11 0 0.05 -0.47 16.28 o -3 12 0 0.55 15.65 16.78 o -2 12 0 78.83 81.53 22.05 o -1 12 0 31.59 29.00 18.86 o 0 12 0 8.90 -6.87 14.96 o 1 12 0 34.16 35.62 19.30 o -2 13 0 5.76 10.51 18.72 o -1 13 0 23.27 20.34 19.26 o 0 13 0 97.53 89.66 24.44 o 0 -13 1 13.51 -5.24 16.68 o 1 -13 1 233.45 263.48 33.20 o 2 -13 1 19.06 37.53 19.91 o 3 -13 1 6.90 -5.63 16.31 o -1 -12 1 0.53 -3.79 15.31 o 0 -12 1 19.25 12.02 16.29 o 1 -12 1 63.02 79.18 21.48 o 2 -12 1 39.04 25.69 16.33 o 3 -12 1 195.88 192.33 26.40 o 4 -12 1 0.27 -15.07 26.28 o -2 -11 1 21.53 13.07 16.30 o -1 -11 1 6.57 18.79 14.84 o 0 -11 1 0.98 3.42 13.91 o 1 -11 1 105.26 110.82 27.29 o 2 -11 1 4.01 4.34 14.32 o 3 -11 1 0.13 -13.59 13.88 o 4 -11 1 54.13 39.81 27.99 o -3 -10 1 87.90 59.94 37.02 o -2 -10 1 22.87 0.72 17.65 o -1 -10 1 438.53 404.44 67.08 o 0 -10 1 2.54 -0.21 11.47 o 1 -10 1 1035.44 1038.47 46.66 o 2 -10 1 6.85 10.87 13.51 o 3 -10 1 18.62 25.48 19.74 o 4 -10 1 39.84 69.54 27.66 o -3 -9 1 23.51 -7.25 25.88 o -2 -9 1 31.05 37.55 15.89 o -1 -9 1 86.06 101.87 19.97 o 0 -9 1 432.64 460.01 30.88 o 1 -9 1 651.23 639.15 34.65 o 2 -9 1 621.53 665.50 36.15 o 3 -9 1 461.42 432.54 29.01 o 4 -9 1 8.85 9.18 9.70 o 5 -9 1 109.49 135.05 22.35 o -4 -8 1 63.86 52.59 38.43 o -3 -8 1 4.71 26.88 26.65 o -2 -8 1 226.32 245.19 24.31 o -1 -8 1 3.43 -11.12 10.20 o 0 -8 1 67.61 66.13 14.48 o 1 -8 1 0.30 -1.30 9.09 o 2 -8 1 6.26 9.92 9.75 o 3 -8 1 5.32 8.50 10.04 o 4 -8 1 47.83 53.49 14.64 o 5 -8 1 6.47 -4.80 21.68 o -4 -7 1 26.08 40.85 28.86 o -3 -7 1 381.54 405.85 49.77 o -2 -7 1 16.18 5.89 10.14 o -1 -7 1 1975.37 1940.51 60.08 o 0 -7 1 624.43 632.03 24.20 o 1 -7 1 1218.88 1124.89 29.48 o 2 -7 1 569.07 506.68 22.62 o 3 -7 1 192.00 193.98 21.20 o 4 -7 1 82.20 142.35 18.90 o 5 -7 1 0.81 -3.38 12.96 o -4 -6 1 2.25 7.95 21.75 o -3 -6 1 18.84 22.37 12.82 o -2 -6 1 140.96 170.97 13.31 o -1 -6 1 80.85 77.02 8.90 o 0 -6 1 260.29 293.83 13.74 o 1 -6 1 3574.98 3583.64 82.25 o 2 -6 1 49.41 61.66 7.92 o 3 -6 1 1600.68 1525.30 37.52 o 4 -6 1 1.00 0.97 9.74 o 5 -6 1 89.39 88.79 31.58 o -4 -5 1 288.51 264.57 26.41 o -3 -5 1 44.79 73.44 15.58 o -2 -5 1 965.27 946.84 54.24 o -1 -5 1 76.72 77.22 7.96 o 0 -5 1 961.33 916.00 28.58 o 1 -5 1 383.42 389.73 26.53 o 2 -5 1 6.04 2.45 2.92 o 3 -5 1 94.51 99.09 10.09 o 4 -5 1 96.26 107.93 17.92 o 5 -5 1 84.57 74.92 17.25 o -5 -4 1 22.40 47.01 18.78 o -4 -4 1 95.49 89.90 19.31 o -3 -4 1 1647.74 1473.13 113.04 o -2 -4 1 95.54 102.10 29.60 o -1 -4 1 10746.09 11850.64 184.81 o 0 -4 1 1066.36 1084.44 50.63 o 1 -4 1 3729.48 3858.94 65.35 o 2 -4 1 1529.34 1447.50 31.55 o 3 -4 1 151.14 145.61 14.84 o 4 -4 1 166.53 223.82 20.69 o 5 -4 1 11.96 5.73 15.12 o -5 -3 1 3.22 28.32 16.30 o -4 -3 1 50.07 42.00 14.87 o -3 -3 1 140.99 149.80 23.58 o -2 -3 1 206.44 172.82 10.23 o -1 -3 1 2004.83 2172.02 54.71 o 0 -3 1 1707.83 1916.70 35.66 o 1 -3 1 31199.05 33560.25 497.45 o 2 -3 1 1028.59 1103.45 25.22 o 3 -3 1 1790.21 1741.37 50.73 o 4 -3 1 38.12 46.14 12.77 o 5 -3 1 132.74 142.96 21.69 o -5 -2 1 111.99 87.56 20.06 o -4 -2 1 220.68 185.99 21.19 o -3 -2 1 45.67 53.42 11.89 o -2 -2 1 1808.88 1736.39 41.92 o 0 -2 1 119.90 134.25 7.94 o 3 -2 1 1105.58 1054.18 34.99 o 4 -2 1 261.06 223.06 21.62 o 5 -2 1 38.86 54.39 22.92 o -5 -1 1 12.27 30.88 16.28 o -4 -1 1 78.12 98.74 17.62 o -3 -1 1 2164.80 2009.32 68.45 o -2 -1 1 117.57 78.50 25.06 o -1 -1 1 6575.32 7260.39 111.85 o 0 -1 1 595.75 608.91 31.31 o 1 -1 1 849.64 803.99 16.33 o 2 -1 1 1306.93 1258.47 26.34 o 3 -1 1 105.41 110.87 13.48 o 4 -1 1 2.32 15.66 11.19 o 5 -1 1 50.70 40.31 18.69 o -5 0 1 39.71 23.44 21.16 o -4 0 1 120.20 138.69 18.54 o -3 0 1 488.12 460.50 22.86 o -2 0 1 351.82 439.29 55.77 o -1 0 1 2973.48 3040.82 60.43 o 0 0 1 71.70 77.70 4.83 o 1 0 1 20064.65 21740.61 323.47 o 2 0 1 36.57 41.32 10.47 o 3 0 1 387.59 371.71 21.22 o 4 0 1 245.84 262.27 23.28 o 5 0 1 85.63 78.78 20.74 o -5 1 1 34.64 57.58 16.90 o -4 1 1 220.26 242.45 21.72 o -3 1 1 293.97 302.95 19.43 o -2 1 1 154.27 182.11 16.45 o -1 1 1 2.46 0.85 2.37 o 0 1 1 194.65 232.99 8.97 o 1 1 1 57.20 63.55 4.90 o 2 1 1 1273.37 1343.89 28.82 o 3 1 1 627.09 611.06 27.42 o 4 1 1 157.75 147.29 27.35 o 5 1 1 114.84 107.88 23.39 o -5 2 1 307.01 318.96 28.30 o -4 2 1 67.61 71.30 14.64 o -3 2 1 2209.69 1995.23 53.41 o -2 2 1 1623.37 1635.71 32.22 o -1 2 1 274.29 287.00 11.96 o 0 2 1 7429.15 8227.46 161.05 o 1 2 1 328.93 326.07 23.19 o 2 2 1 2284.03 2273.04 44.29 o 3 2 1 343.79 305.37 20.96 o 4 2 1 8.55 23.67 13.60 o 5 2 1 76.55 79.58 21.27 o -5 3 1 1.32 11.87 12.13 o -4 3 1 162.59 187.80 19.81 o -3 3 1 389.44 385.47 23.39 o -2 3 1 95.38 95.00 7.51 o -1 3 1 4915.68 4778.79 77.60 o 0 3 1 4.05 6.48 6.48 o 1 3 1 3361.85 3413.32 67.63 o 2 3 1 958.84 965.89 53.53 o 3 3 1 653.22 680.00 52.91 o 4 3 1 151.14 174.29 22.31 o 5 3 1 2.28 -0.09 25.11 o -5 4 1 2.42 13.20 14.06 o -4 4 1 228.43 216.46 20.92 o -3 4 1 36.72 22.57 9.12 o -2 4 1 232.44 281.12 27.84 o -1 4 1 86.60 87.74 6.46 o 0 4 1 46.57 61.49 10.98 o 1 4 1 115.35 117.58 14.90 o 2 4 1 134.21 129.52 14.35 o 3 4 1 135.25 147.54 17.65 o 4 4 1 75.96 94.81 19.47 o 5 4 1 21.93 35.34 28.39 o -5 5 1 136.10 181.90 26.95 o -4 5 1 230.66 228.96 21.64 o -3 5 1 765.98 722.54 23.22 o -2 5 1 2043.54 2103.58 42.86 o -1 5 1 673.89 642.98 17.84 o 0 5 1 2237.98 2290.84 61.63 o 1 5 1 1.28 -1.72 8.06 o 2 5 1 493.40 461.54 49.77 o 3 5 1 108.88 86.99 34.86 o 4 5 1 47.30 22.02 23.29 o -5 6 1 6.66 3.61 13.01 o -4 6 1 50.89 69.25 15.03 o -3 6 1 699.81 641.06 41.57 o -2 6 1 3.10 12.79 7.30 o -1 6 1 4458.73 4400.79 122.41 o 0 6 1 536.82 628.64 29.80 o 1 6 1 1900.82 1959.74 59.88 o 2 6 1 173.74 212.61 31.47 o 3 6 1 68.17 40.51 26.28 o 4 6 1 74.27 87.97 35.17 o -5 7 1 10.77 24.43 15.79 o -4 7 1 108.75 113.28 22.07 o -3 7 1 307.68 315.33 17.16 o -2 7 1 333.08 327.06 15.73 o -1 7 1 49.21 69.39 15.15 o 0 7 1 23.44 20.09 10.68 o 1 7 1 674.13 570.91 32.61 o 2 7 1 51.43 44.81 14.44 o 3 7 1 56.91 77.90 29.00 o 4 7 1 8.86 -25.34 25.37 o -5 8 1 68.64 65.01 18.27 o -3 8 1 45.87 24.70 13.14 o -2 8 1 1435.22 1377.89 50.38 o -1 8 1 1.10 13.34 15.22 o 0 8 1 1037.42 1026.70 44.35 o 1 8 1 536.63 463.96 42.88 o 2 8 1 218.72 202.63 24.43 o 3 8 1 3.83 -17.86 24.37 o -5 9 1 26.19 -22.52 22.79 o -4 9 1 7.43 12.08 22.49 o -3 9 1 120.63 119.84 19.80 o -2 9 1 283.54 251.51 25.06 o -1 9 1 152.05 154.38 21.82 o 0 9 1 88.63 68.44 16.94 o 1 9 1 28.06 39.10 16.16 o 2 9 1 135.37 122.87 22.67 o 3 9 1 0.39 10.30 27.35 o -4 10 1 25.39 70.32 31.52 o -3 10 1 13.51 12.87 14.30 o -2 10 1 65.08 88.18 18.92 o -1 10 1 77.43 113.44 24.65 o 0 10 1 66.48 69.88 18.44 o 1 10 1 28.63 10.15 14.61 o 2 10 1 12.00 7.77 15.85 o -4 11 1 42.29 83.51 35.64 o -3 11 1 12.09 25.58 18.28 o -2 11 1 319.66 300.09 30.59 o -1 11 1 22.18 15.75 15.24 o 0 11 1 352.13 329.17 32.51 o 1 11 1 25.52 16.90 16.83 o 2 11 1 12.96 8.11 30.58 o -3 12 1 2.80 0.59 16.27 o -2 12 1 17.47 20.94 17.73 o -1 12 1 8.31 33.98 18.96 o 0 12 1 140.09 141.49 32.94 o 1 12 1 6.00 31.25 19.25 o -2 13 1 19.65 35.90 21.39 o -1 13 1 3.87 15.49 20.48 o 1 -14 2 32.95 15.88 31.25 o 2 -14 2 1.63 -4.05 29.08 o -1 -13 2 30.38 28.76 34.22 o 0 -13 2 10.57 23.21 18.27 o 1 -13 2 15.13 11.43 18.15 o 2 -13 2 90.13 96.26 23.52 o 3 -13 2 1.31 2.53 28.48 o -2 -12 2 4.32 -5.21 16.21 o -1 -12 2 0.05 5.77 16.47 o 0 -12 2 90.34 81.52 34.00 o 1 -12 2 94.11 98.04 28.76 o 2 -12 2 17.50 29.01 22.07 o 3 -12 2 48.34 50.58 18.72 o -2 -11 2 49.86 49.68 19.53 o -1 -11 2 86.67 105.54 23.63 o 0 -11 2 72.26 61.20 18.18 o 1 -11 2 4.93 19.94 15.17 o 2 -11 2 5.13 5.50 13.54 o 3 -11 2 0.13 -3.28 13.17 o 4 -11 2 1.57 -21.41 20.61 o -3 -10 2 4.47 4.63 29.17 o -2 -10 2 214.42 209.85 25.95 o -1 -10 2 5.24 19.29 24.30 o 0 -10 2 573.46 623.51 43.53 o 1 -10 2 177.06 157.28 22.07 o 2 -10 2 440.73 460.79 31.26 o 3 -10 2 104.19 130.65 20.16 o -3 -9 2 20.41 -22.62 23.46 o -2 -9 2 25.35 22.05 18.86 o -1 -9 2 0.38 -1.35 13.98 o 0 -9 2 3.17 -3.76 10.63 o 1 -9 2 54.64 59.41 14.72 o 2 -9 2 402.83 378.26 37.46 o 3 -9 2 1.19 -0.84 10.69 o 4 -9 2 187.44 192.47 22.46 o 5 -9 2 1.33 -7.51 31.40 o -4 -8 2 84.13 72.03 35.91 o -3 -8 2 154.61 202.49 39.97 o -2 -8 2 148.78 85.79 54.78 o -1 -8 2 738.83 700.12 41.17 o 0 -8 2 4.32 8.97 9.37 o 1 -8 2 789.67 718.37 24.96 o 2 -8 2 23.65 32.20 13.43 o 3 -8 2 3.66 6.95 5.54 o 4 -8 2 11.61 -0.30 10.73 o 5 -8 2 0.92 2.79 13.54 o -4 -7 2 9.11 16.95 25.88 o -3 -7 2 81.67 85.96 28.39 o -2 -7 2 933.74 934.26 78.09 o -1 -7 2 9.90 10.13 6.67 o 0 -7 2 4735.66 4913.98 88.10 o 1 -7 2 665.32 669.66 21.93 o 2 -7 2 1194.56 1167.41 30.71 o 3 -7 2 406.44 396.45 18.63 o 4 -7 2 100.94 111.71 17.27 o 5 -7 2 23.69 47.59 16.49 o -4 -6 2 2.78 -1.62 14.11 o -3 -6 2 54.28 48.70 14.23 o -2 -6 2 5.02 0.72 6.73 o -1 -6 2 22.71 22.31 7.74 o 0 -6 2 1020.87 1091.79 28.06 o 1 -6 2 377.10 369.89 14.71 o 2 -6 2 5268.63 5168.69 89.75 o 3 -6 2 10.50 3.22 6.73 o 4 -6 2 532.55 547.92 32.86 o 5 -6 2 11.15 -4.31 11.67 o -5 -5 2 12.34 34.03 20.13 o -4 -5 2 345.65 336.25 42.83 o -3 -5 2 427.77 438.79 27.45 o -2 -5 2 57.59 68.93 19.23 o -1 -5 2 2005.32 2058.46 51.19 o 0 -5 2 0.34 17.28 14.55 o 2 -5 2 255.31 292.61 15.37 o 3 -5 2 41.18 58.04 12.50 o 4 -5 2 26.69 35.30 11.46 o 5 -5 2 11.99 14.08 13.28 o -5 -4 2 52.26 57.13 32.44 o -4 -4 2 22.99 39.49 15.54 o -3 -4 2 7.90 8.11 10.66 o -2 -4 2 8308.80 8619.11 140.82 o 1 -4 2 1644.20 1596.18 31.78 o 2 -4 2 491.73 485.53 16.13 o 3 -4 2 1279.25 1177.41 30.12 o 4 -4 2 12.96 29.52 17.96 o 5 -4 2 81.76 99.44 18.99 o -5 -3 2 41.17 43.43 17.83 o -4 -3 2 201.06 181.31 21.49 o -3 -3 2 2.76 7.03 9.14 o -2 -3 2 13.13 9.55 4.74 o -1 -3 2 1539.35 1606.38 32.13 o 0 -3 2 1764.43 1911.30 44.74 o 1 -3 2 12242.59 13528.62 205.17 o 2 -3 2 8168.93 8720.89 138.18 o 3 -3 2 640.81 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