#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:26:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181167 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224638.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_2224638_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Quah, Ching Kheng' 'Isloor, Arun M.' 'Sunil, Dhanya' 'Shetty, Prakash' _publ_section_title ; 2-Phenoxyacetohydrazide ; _journal_coeditor_code HB5256 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o53 _journal_page_last o54 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.218 _cell_angle_gamma 90.000 _cell_length_a 6.3397 _cell_length_b 4.0590 _cell_length_c 15.9480 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file hb5256Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vh01bm in P2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.78 _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' 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 0 446.19 588.16 17.02 o 2 0 0 99.65 104.75 2.81 o 3 0 0 16.64 23.51 0.89 o 4 0 0 185.50 237.16 6.25 o 5 0 0 12.93 12.17 0.91 o 6 0 0 0.36 0.41 0.68 o 7 0 0 0.35 -0.24 1.23 o 8 0 0 2.58 3.13 1.63 o 1 1 0 2551.07 2243.44 48.59 o 2 1 0 177.09 197.84 4.12 o 3 1 0 41.71 47.98 0.98 o 4 1 0 159.96 183.05 3.71 o 5 1 0 17.64 20.93 0.80 o 6 1 0 51.67 51.87 2.18 o 7 1 0 8.46 9.65 1.16 o 0 2 0 148.09 135.63 3.56 o 1 2 0 425.57 387.28 8.19 o 2 2 0 451.53 419.97 10.49 o 3 2 0 35.29 35.45 1.75 o 4 2 0 36.52 31.47 1.36 o 5 2 0 26.69 26.01 4.03 o 6 2 0 13.20 10.85 2.58 o 7 2 0 16.37 17.83 3.18 o 1 3 0 1.62 2.24 0.37 o 2 3 0 104.59 102.75 2.17 o 3 3 0 74.07 76.74 2.75 o 4 3 0 89.79 97.82 5.25 o 5 3 0 34.27 43.42 3.82 o 6 3 0 6.10 3.00 2.31 o 0 4 0 6.41 6.40 0.89 o 1 4 0 11.82 13.22 0.86 o 2 4 0 5.65 7.11 1.06 o 3 4 0 51.45 53.19 2.29 o 4 4 0 62.91 59.06 2.90 o 5 4 0 10.42 10.33 2.38 o 1 5 0 24.18 22.57 1.61 o 2 5 0 1.80 2.03 1.36 o -8 0 1 28.24 23.34 2.43 o -7 0 1 108.91 108.39 6.76 o -6 0 1 0.76 0.09 0.70 o -5 0 1 4.61 4.89 0.94 o -4 0 1 395.91 524.53 13.48 o -3 0 1 216.00 292.23 7.57 o -2 0 1 400.75 493.29 12.56 o -1 0 1 9.56 11.47 0.43 o 1 0 1 79.95 105.43 3.13 o 2 0 1 48.95 56.47 1.59 o 3 0 1 269.68 362.13 9.30 o 4 0 1 33.10 37.69 1.27 o 5 0 1 97.75 103.28 3.46 o 6 0 1 0.15 -0.24 0.68 o 7 0 1 36.64 33.16 2.87 o 8 0 1 27.03 21.23 2.35 o -8 1 1 8.48 7.50 1.31 o -7 1 1 25.15 26.64 1.52 o -6 1 1 20.81 20.44 1.29 o -5 1 1 18.83 24.12 0.86 o -4 1 1 184.90 206.02 3.95 o -3 1 1 424.23 503.71 8.82 o -2 1 1 592.44 605.44 11.96 o -1 1 1 188.02 169.70 4.84 o 0 1 1 245.91 197.18 6.42 o 1 1 1 4068.51 3889.63 90.58 o 2 1 1 146.68 152.19 3.12 o 3 1 1 13.58 17.35 0.57 o 4 1 1 40.01 48.27 1.16 o 5 1 1 38.63 38.85 1.28 o 6 1 1 7.70 7.44 1.00 o 7 1 1 9.80 11.66 1.16 o -7 2 1 16.29 20.45 3.36 o -6 2 1 23.80 27.11 3.15 o -5 2 1 60.85 54.67 2.68 o -4 2 1 20.81 20.31 1.20 o -3 2 1 195.71 191.20 4.87 o -2 2 1 4.36 6.43 0.61 o -1 2 1 151.66 139.56 2.68 o 0 2 1 136.61 123.02 2.50 o 1 2 1 0.63 1.60 0.39 o 2 2 1 416.95 395.03 7.91 o 3 2 1 3.55 4.83 0.59 o 4 2 1 55.56 51.70 2.05 o 5 2 1 56.63 52.61 4.15 o 6 2 1 30.88 29.62 3.21 o 7 2 1 2.30 -0.90 2.16 o -6 3 1 8.36 2.37 3.26 o -5 3 1 36.37 39.86 3.12 o -4 3 1 60.11 59.99 3.70 o -3 3 1 53.22 53.93 2.35 o -2 3 1 35.92 35.10 1.09 o -1 3 1 30.86 30.30 0.88 o 0 3 1 68.37 62.40 1.44 o 1 3 1 7.53 7.47 0.46 o 2 3 1 102.97 104.13 2.60 o 3 3 1 75.62 81.56 5.05 o 5 3 1 21.11 29.35 2.84 o 6 3 1 10.74 6.35 2.65 o -5 4 1 0.51 1.78 2.43 o -4 4 1 5.77 5.75 2.65 o -3 4 1 35.19 38.79 8.63 o -2 4 1 2.62 4.41 0.94 o -1 4 1 1.55 1.47 0.52 o 0 4 1 29.01 28.81 1.08 o 1 4 1 0.83 0.88 0.60 o 2 4 1 5.91 5.97 1.00 o 3 4 1 57.10 64.29 4.64 o 4 4 1 36.79 35.02 2.47 o 5 4 1 26.84 26.13 2.03 o -2 5 1 7.37 9.35 3.48 o -1 5 1 2.82 4.26 1.09 o 0 5 1 11.02 12.70 1.21 o 1 5 1 12.77 18.44 1.92 o 2 5 1 1.80 0.56 0.96 o -8 0 2 20.38 17.46 2.12 o -7 0 2 13.44 13.23 1.87 o -6 0 2 89.16 95.61 3.38 o -5 0 2 27.35 30.01 1.42 o -4 0 2 86.80 122.01 3.40 o -3 0 2 845.41 1113.41 28.19 o -2 0 2 121.07 135.01 3.24 o -1 0 2 3847.08 3852.27 97.24 o 0 0 2 99.71 86.69 2.54 o 1 0 2 1058.49 1149.64 41.05 o 2 0 2 356.58 409.17 9.37 o 3 0 2 35.00 41.80 1.30 o 4 0 2 32.01 35.28 1.21 o 5 0 2 15.38 15.44 0.97 o 6 0 2 17.49 17.86 1.98 o 7 0 2 74.74 64.66 4.51 o -8 1 2 10.72 9.26 1.88 o -7 1 2 90.97 90.75 3.41 o -6 1 2 60.36 58.38 2.02 o -5 1 2 81.33 84.20 2.11 o -4 1 2 9.61 9.60 0.76 o -3 1 2 297.10 337.70 6.39 o -2 1 2 244.09 260.84 5.92 o -1 1 2 386.57 318.34 9.61 o 0 1 2 1547.62 1259.15 22.61 o 1 1 2 644.09 575.65 16.64 o 2 1 2 258.78 275.03 6.11 o 3 1 2 35.70 39.55 0.90 o 4 1 2 93.21 100.89 2.31 o 5 1 2 134.49 150.08 4.29 o 6 1 2 34.53 33.58 1.66 o 7 1 2 28.45 29.94 1.91 o -7 2 2 48.62 47.08 4.21 o -6 2 2 43.61 40.57 2.73 o -5 2 2 40.72 34.94 2.31 o -4 2 2 38.71 35.16 1.05 o -3 2 2 238.34 229.89 5.10 o -2 2 2 459.92 429.90 8.50 o -1 2 2 25.58 23.76 0.61 o 0 2 2 11.60 9.62 0.50 o 1 2 2 239.20 220.83 3.77 o 2 2 2 504.94 480.82 13.50 o 3 2 2 67.84 57.07 2.06 o 4 2 2 59.61 59.78 2.59 o 5 2 2 44.87 48.05 3.88 o 6 2 2 26.98 31.14 3.31 o 7 2 2 10.49 10.84 2.85 o -6 3 2 4.28 1.82 2.15 o -5 3 2 20.77 21.09 5.35 o -4 3 2 42.61 46.00 3.21 o -3 3 2 20.08 17.48 1.01 o -2 3 2 9.13 11.92 0.73 o -1 3 2 125.38 116.98 2.43 o 0 3 2 25.10 24.48 0.95 o 1 3 2 48.59 46.17 1.05 o 2 3 2 13.55 16.55 1.23 o 3 3 2 249.72 238.04 8.51 o 4 3 2 7.16 8.68 1.94 o 5 3 2 16.28 20.69 2.55 o 6 3 2 26.70 27.90 3.38 o -5 4 2 15.62 16.71 2.33 o -4 4 2 28.10 25.41 1.91 o -3 4 2 72.78 67.61 3.66 o -2 4 2 8.94 12.19 2.43 o -1 4 2 22.33 19.96 0.94 o 0 4 2 55.21 53.43 1.57 o 1 4 2 46.92 43.19 1.76 o 2 4 2 25.72 24.34 1.60 o 4 4 2 14.41 19.28 5.07 o 5 4 2 10.53 17.18 3.02 o -2 5 2 23.04 25.94 1.99 o -1 5 2 7.08 8.52 1.46 o 0 5 2 16.01 18.88 1.64 o 1 5 2 102.96 108.03 3.92 o 2 5 2 17.03 21.09 4.42 o -8 0 3 5.21 4.96 1.69 o -7 0 3 17.13 19.11 1.67 o -6 0 3 68.87 68.61 2.64 o -5 0 3 0.51 -0.09 0.58 o -4 0 3 0.75 0.63 0.43 o -3 0 3 11.27 11.22 0.76 o -2 0 3 27.64 27.72 0.99 o -1 0 3 8.57 9.47 0.49 o 0 0 3 115.57 103.80 2.70 o 1 0 3 29.94 32.79 1.78 o 2 0 3 67.83 81.52 2.00 o 3 0 3 0.02 -0.18 0.30 o 4 0 3 72.42 80.15 2.31 o 5 0 3 173.57 205.33 6.44 o 6 0 3 27.92 28.47 2.55 o 7 0 3 0.23 -0.20 1.30 o -8 1 3 32.59 34.55 1.82 o -7 1 3 6.67 8.02 1.11 o -6 1 3 89.14 95.13 2.97 o -5 1 3 12.26 12.88 0.68 o -4 1 3 28.34 30.50 0.82 o -3 1 3 73.48 83.48 1.63 o -2 1 3 684.28 716.81 14.01 o -1 1 3 7.47 8.28 0.39 o 0 1 3 734.67 611.63 11.36 o 1 1 3 250.28 234.83 6.92 o 2 1 3 62.21 61.74 2.35 o 3 1 3 85.23 92.80 2.18 o 4 1 3 22.34 22.50 0.71 o 5 1 3 84.85 89.38 3.40 o 6 1 3 48.37 49.39 2.11 o 7 1 3 6.44 6.68 1.17 o -7 2 3 22.74 22.28 3.00 o -6 2 3 13.32 11.69 1.96 o -5 2 3 47.38 44.72 1.91 o -4 2 3 27.15 26.25 0.90 o -3 2 3 74.30 69.37 1.82 o -2 2 3 90.76 90.69 2.05 o -1 2 3 22.55 21.77 0.70 o 0 2 3 19.10 15.21 0.47 o 1 2 3 325.30 305.06 6.04 o 2 2 3 142.75 145.70 5.72 o 3 2 3 48.24 46.60 2.15 o 4 2 3 99.83 97.06 3.52 o 5 2 3 9.27 10.31 2.34 o 6 2 3 49.19 54.19 4.49 o 7 2 3 13.68 9.74 2.85 o -6 3 3 2.27 0.42 1.96 o -5 3 3 2.76 2.28 1.71 o -4 3 3 42.63 34.65 2.74 o -3 3 3 11.13 11.35 0.92 o -2 3 3 88.74 89.31 3.34 o -1 3 3 62.13 56.74 1.61 o 0 3 3 6.99 8.14 0.47 o 1 3 3 24.40 23.19 0.71 o 2 3 3 81.35 73.47 2.23 o 3 3 3 40.47 41.87 3.83 o 4 3 3 15.75 16.21 1.91 o 5 3 3 12.23 15.30 2.15 o 6 3 3 24.67 24.18 3.16 o -5 4 3 1.76 4.32 3.70 o -4 4 3 11.59 13.68 1.64 o -3 4 3 5.18 4.93 1.15 o -2 4 3 12.97 13.81 1.46 o -1 4 3 4.20 5.00 0.68 o 0 4 3 7.72 7.73 1.06 o 1 4 3 14.75 14.23 1.25 o 2 4 3 167.18 161.31 5.49 o 3 4 3 17.97 18.70 1.59 o 4 4 3 28.93 27.32 2.08 o -2 5 3 18.42 21.74 2.69 o -1 5 3 7.91 8.46 2.50 o 0 5 3 13.79 15.84 2.36 o 1 5 3 19.70 24.92 2.08 o 2 5 3 6.12 16.42 3.41 o -8 0 4 2.07 3.39 1.58 o -7 0 4 171.06 175.51 7.35 o -6 0 4 32.86 31.59 2.03 o -5 0 4 291.58 325.85 10.11 o -4 0 4 118.34 135.25 4.41 o -3 0 4 57.55 64.61 1.75 o -2 0 4 504.91 505.35 12.90 o -1 0 4 485.72 456.29 12.11 o 0 0 4 9.62 11.73 0.50 o 1 0 4 368.17 366.69 37.61 o 2 0 4 245.21 293.68 7.51 o 3 0 4 13.15 18.00 0.68 o 4 0 4 9.76 10.74 0.65 o 5 0 4 63.61 67.49 2.93 o 6 0 4 397.84 388.88 21.63 o 7 0 4 7.95 6.49 1.76 o -8 1 4 29.08 22.99 1.48 o -7 1 4 22.06 19.05 1.35 o -6 1 4 144.07 152.97 4.02 o -5 1 4 6.90 7.23 0.62 o -4 1 4 118.52 122.15 3.22 o -3 1 4 81.58 85.55 1.68 o -2 1 4 287.23 293.44 5.88 o -1 1 4 72.65 63.47 1.31 o 0 1 4 220.63 186.84 3.32 o 1 1 4 25.86 23.55 1.30 o 2 1 4 81.23 86.26 2.43 o 3 1 4 23.65 25.40 0.82 o 4 1 4 17.58 19.01 0.84 o 5 1 4 118.00 124.81 3.63 o 6 1 4 59.60 65.20 2.59 o 7 1 4 42.06 38.05 2.23 o -7 2 4 7.14 6.16 2.53 o -6 2 4 30.55 22.61 2.00 o -5 2 4 10.12 12.26 1.21 o -4 2 4 1.44 1.44 0.54 o -3 2 4 45.46 43.28 1.28 o -2 2 4 10.43 9.93 0.50 o -1 2 4 283.14 258.29 5.67 o 0 2 4 47.70 39.66 0.89 o 1 2 4 19.40 18.03 0.83 o 2 2 4 273.23 251.66 9.46 o 3 2 4 54.95 53.27 2.00 o 4 2 4 228.94 224.15 7.23 o 5 2 4 15.56 16.75 2.02 o 6 2 4 16.10 13.43 2.71 o -6 3 4 4.10 1.31 2.02 o -5 3 4 16.53 13.98 5.70 o -4 3 4 2.74 3.78 1.09 o -3 3 4 21.72 19.19 0.94 o -2 3 4 143.14 134.14 3.23 o -1 3 4 49.89 47.49 1.33 o 0 3 4 20.27 21.11 0.71 o 1 3 4 41.52 36.97 1.08 o 2 3 4 174.84 158.83 4.48 o 3 3 4 335.96 305.31 10.79 o 4 3 4 18.77 20.42 2.25 o 5 3 4 26.02 22.12 3.08 o 6 3 4 0.09 -0.76 2.21 o -5 4 4 5.49 6.22 1.94 o -4 4 4 22.48 24.25 1.86 o -3 4 4 5.84 6.84 1.28 o -2 4 4 44.08 43.57 2.29 o -1 4 4 11.71 13.42 1.66 o 0 4 4 30.75 31.20 2.07 o 1 4 4 81.38 76.28 3.08 o 2 4 4 93.51 98.03 6.87 o 3 4 4 53.20 46.17 2.98 o 4 4 4 8.74 11.31 2.88 o -2 5 4 5.38 6.24 1.94 o -1 5 4 11.24 13.53 1.52 o 0 5 4 45.74 48.67 2.37 o 1 5 4 30.79 37.16 4.69 o -8 0 5 0.44 1.58 1.57 o -7 0 5 41.24 42.05 2.49 o -6 0 5 18.19 20.39 1.70 o -5 0 5 320.51 362.73 11.23 o -4 0 5 140.95 153.61 4.35 o -3 0 5 0.34 -0.25 0.34 o -2 0 5 111.14 102.83 2.83 o -1 0 5 1493.25 1500.59 37.81 o 0 0 5 88.88 81.06 2.19 o 1 0 5 57.85 60.93 4.11 o 2 0 5 134.66 169.65 4.43 o 3 0 5 66.90 78.45 2.00 o 4 0 5 36.61 42.36 1.38 o 5 0 5 2.62 2.50 1.27 o 6 0 5 51.51 50.34 3.75 o 7 0 5 6.77 7.39 1.88 o -8 1 5 16.65 17.07 1.37 o -7 1 5 12.57 12.53 1.18 o -6 1 5 104.73 112.89 3.50 o -5 1 5 92.84 93.29 2.11 o -4 1 5 70.42 73.74 1.81 o -3 1 5 85.63 89.06 1.76 o -2 1 5 69.53 67.26 1.44 o -1 1 5 15.07 14.93 0.52 o 0 1 5 48.34 40.20 1.15 o 1 1 5 261.72 268.91 10.37 o 2 1 5 14.58 16.38 0.75 o 3 1 5 140.94 149.72 3.38 o 4 1 5 89.23 99.76 2.67 o 5 1 5 182.24 187.10 6.02 o 6 1 5 24.60 20.89 1.56 o 7 1 5 128.92 123.75 5.41 o -7 2 5 13.76 10.09 2.71 o -6 2 5 2.93 1.97 1.48 o -5 2 5 25.48 22.55 1.21 o -4 2 5 7.64 7.97 0.74 o -3 2 5 68.75 65.27 1.77 o -2 2 5 37.22 32.55 0.89 o -1 2 5 164.32 141.85 3.01 o 0 2 5 78.13 77.63 2.02 o 1 2 5 126.37 118.13 3.21 o 2 2 5 121.06 109.66 4.49 o 3 2 5 165.02 152.93 5.06 o 4 2 5 107.83 99.81 4.77 o 5 2 5 7.13 5.36 1.62 o 6 2 5 7.64 7.51 2.38 o -6 3 5 3.82 2.81 3.23 o -5 3 5 48.88 41.23 3.16 o -4 3 5 5.98 8.08 0.94 o -3 3 5 21.33 21.11 0.99 o -2 3 5 30.46 28.04 1.21 o -1 3 5 73.88 70.21 1.89 o 0 3 5 41.40 39.43 1.04 o 1 3 5 18.50 17.50 0.93 o 2 3 5 59.88 56.81 2.77 o 3 3 5 153.90 165.17 16.16 o 4 3 5 15.34 14.59 2.00 o 5 3 5 15.97 17.11 3.32 o 6 3 5 17.81 13.86 3.05 o -5 4 5 1.63 2.39 1.33 o -4 4 5 17.07 15.63 1.77 o -3 4 5 4.07 4.32 1.20 o -2 4 5 1.20 1.60 0.86 o -1 4 5 62.35 62.98 2.50 o 0 4 5 30.68 29.80 2.14 o 1 4 5 43.73 44.92 2.69 o 2 4 5 1.40 3.91 2.24 o 3 4 5 7.14 16.27 7.75 o 4 4 5 35.07 31.55 2.57 o -2 5 5 1.76 2.04 1.20 o -1 5 5 0.70 -0.17 1.11 o 0 5 5 5.62 7.73 1.53 o 1 5 5 6.60 11.13 3.60 o -8 0 6 3.20 2.99 1.68 o -7 0 6 14.61 15.82 2.62 o -6 0 6 84.57 93.12 4.28 o -5 0 6 145.59 169.50 5.57 o -4 0 6 0.21 -0.76 0.51 o -3 0 6 15.29 18.73 0.87 o -2 0 6 189.55 181.84 4.83 o -1 0 6 15.92 14.41 0.84 o 0 0 6 110.06 100.05 2.68 o 1 0 6 126.56 124.04 5.31 o 2 0 6 665.64 718.51 24.28 o 3 0 6 108.93 133.29 3.25 o 4 0 6 47.39 48.34 1.41 o 5 0 6 146.49 160.74 9.42 o 6 0 6 50.00 50.53 3.76 o 7 0 6 8.91 7.39 1.91 o -8 1 6 7.79 7.82 1.22 o -7 1 6 27.70 26.42 1.56 o -6 1 6 3.02 3.28 0.77 o -5 1 6 29.48 29.19 0.99 o -4 1 6 153.64 155.22 3.43 o -3 1 6 357.67 364.60 6.97 o -2 1 6 189.23 193.22 4.31 o -1 1 6 85.41 73.20 1.52 o 0 1 6 806.58 759.21 13.38 o 1 1 6 396.58 399.01 10.24 o 2 1 6 16.52 15.72 0.87 o 3 1 6 177.06 194.20 4.32 o 4 1 6 152.00 161.71 4.11 o 5 1 6 5.03 5.45 0.74 o 6 1 6 28.76 27.93 1.86 o 7 1 6 3.49 1.53 1.11 o -7 2 6 0.62 0.03 2.16 o -6 2 6 2.54 2.50 1.50 o -5 2 6 23.76 21.99 1.26 o -4 2 6 183.65 168.85 4.17 o -3 2 6 31.40 26.08 1.26 o -2 2 6 26.97 24.70 0.84 o -1 2 6 344.22 311.75 6.26 o 0 2 6 193.48 176.54 3.75 o 1 2 6 11.73 11.79 0.73 o 2 2 6 69.10 63.83 2.92 o 3 2 6 193.05 176.19 5.76 o 4 2 6 98.26 98.29 4.60 o 5 2 6 8.93 9.61 1.83 o 6 2 6 16.85 17.15 3.05 o -6 3 6 2.30 3.48 1.94 o -5 3 6 30.86 29.34 2.68 o -4 3 6 32.87 30.45 1.61 o -3 3 6 7.72 9.36 0.92 o -2 3 6 7.87 6.64 0.75 o -1 3 6 2.12 2.16 0.50 o 0 3 6 70.47 68.82 1.94 o 1 3 6 60.47 51.60 2.12 o 2 3 6 186.31 178.43 10.73 o 3 3 6 36.43 38.73 5.43 o 4 3 6 18.12 20.80 3.24 o 5 3 6 0.85 1.35 1.78 o 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