#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018690.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_2018690_Fobs loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Ivashkevich, Ludmila S.' 'Survilo, Vladimir L.' 'Kipnis, Alexander M.' 'Trukhachova, Tatjana V.' _publ_section_title ; 2-Ethyl-6-methylpyridin-3-ol and its salt bis(2-ethyl-3-hydroxy-6-methylpyridinium) succinate ; _journal_coeditor_code YF3016 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o365 _journal_page_last o368 _journal_volume 68 _journal_year 2012 _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 95.347 _cell_angle_gamma 90.000 _cell_length_a 8.8445 _cell_length_b 13.4026 _cell_length_c 8.4848 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file yf3016IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.40 _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 0 623.92 608.65 11.64 o 2 0 0 1040.79 1017.58 19.34 o 3 0 0 1066.70 1040.65 19.63 o 4 0 0 952.42 957.28 10.40 o 5 0 0 123.93 177.74 1.86 o 6 0 0 1.02 3.73 0.21 o 7 0 0 10.65 8.63 0.36 o 8 0 0 65.56 60.89 1.10 o 9 0 0 70.90 66.90 1.24 o 10 0 0 0.00 0.49 0.49 o 11 0 0 62.94 66.51 1.97 o 1 1 0 180.04 180.53 1.45 o 2 1 0 99.35 101.03 0.79 o 3 1 0 51.60 50.36 0.41 o 4 1 0 390.37 396.40 2.52 o 5 1 0 127.76 135.19 1.05 o 6 1 0 1.18 0.49 0.14 o 7 1 0 4.00 5.22 0.21 o 8 1 0 0.05 0.37 0.18 o 9 1 0 35.08 37.61 0.61 o 10 1 0 44.30 44.15 1.05 o 11 1 0 4.92 5.14 0.49 o 0 2 0 13810.36 11545.33 368.91 o 1 2 0 9.74 12.30 0.12 o 2 2 0 1298.65 1293.50 9.81 o 3 2 0 5.83 7.67 0.11 o 4 2 0 337.32 386.02 2.06 o 5 2 0 569.04 576.57 3.33 o 6 2 0 172.23 181.52 1.37 o 7 2 0 38.05 35.13 0.45 o 8 2 0 198.91 187.12 1.69 o 9 2 0 213.86 208.88 1.92 o 10 2 0 27.41 27.42 0.78 o 11 2 0 11.23 13.05 0.60 o 1 3 0 1206.47 1193.67 6.55 o 2 3 0 109.86 107.40 0.70 o 3 3 0 589.35 619.86 3.15 o 4 3 0 511.56 530.86 2.81 o 5 3 0 857.84 890.75 4.63 o 6 3 0 6.78 10.17 0.24 o 7 3 0 3.89 4.03 0.21 o 8 3 0 4.67 4.65 0.47 o 9 3 0 40.95 45.34 0.76 o 10 3 0 39.37 38.56 1.01 o 11 3 0 27.15 27.32 0.81 o 0 4 0 980.05 1048.66 9.24 o 1 4 0 4316.27 4289.82 26.28 o 2 4 0 89.46 96.50 0.62 o 3 4 0 160.76 164.91 0.98 o 4 4 0 58.10 49.31 0.35 o 5 4 0 33.31 38.61 0.36 o 6 4 0 104.42 105.85 0.85 o 7 4 0 12.20 12.25 0.33 o 8 4 0 21.63 23.93 0.48 o 9 4 0 146.77 153.57 2.19 o 10 4 0 4.59 5.43 0.43 o 11 4 0 1.02 1.17 0.70 o 1 5 0 5.08 3.77 0.11 o 2 5 0 70.75 83.41 0.55 o 3 5 0 1576.88 1627.46 9.80 o 4 5 0 1.72 2.92 0.15 o 5 5 0 315.92 335.89 2.01 o 6 5 0 1.19 2.43 0.15 o 7 5 0 3.71 2.91 0.21 o 8 5 0 3.07 2.83 0.28 o 9 5 0 0.14 -0.25 0.21 o 10 5 0 0.96 0.88 0.37 o 0 6 0 1098.57 1086.63 10.64 o 1 6 0 1257.26 1270.85 7.32 o 2 6 0 391.59 397.06 2.32 o 3 6 0 161.37 176.43 1.01 o 4 6 0 291.40 279.91 1.56 o 5 6 0 10.75 7.89 0.22 o 6 6 0 49.65 51.57 0.53 o 7 6 0 130.26 124.74 1.15 o 8 6 0 8.18 8.56 0.33 o 9 6 0 2.02 1.25 0.40 o 10 6 0 9.10 8.70 0.55 o 1 7 0 82.92 108.23 0.71 o 2 7 0 252.94 278.34 1.60 o 3 7 0 609.97 643.02 3.40 o 4 7 0 15.44 14.38 0.21 o 5 7 0 0.12 0.18 0.11 o 6 7 0 257.45 249.44 1.75 o 7 7 0 104.61 105.30 1.10 o 8 7 0 31.58 31.33 0.70 o 9 7 0 2.19 3.12 0.47 o 10 7 0 0.47 0.34 0.47 o 0 8 0 0.11 0.20 0.14 o 1 8 0 6.78 6.70 0.16 o 2 8 0 61.86 56.50 0.45 o 3 8 0 76.21 90.38 0.63 o 4 8 0 0.35 0.68 0.15 o 5 8 0 165.68 167.34 1.31 o 6 8 0 138.32 141.13 1.51 o 7 8 0 95.18 101.73 1.32 o 8 8 0 67.83 66.56 1.06 o 9 8 0 19.80 17.90 0.80 o 10 8 0 6.77 6.69 0.62 o 1 9 0 18.06 14.77 0.28 o 2 9 0 29.85 34.40 0.41 o 3 9 0 259.74 273.17 1.78 o 4 9 0 41.61 40.70 0.45 o 5 9 0 0.56 0.84 0.18 o 6 9 0 89.94 93.82 1.24 o 7 9 0 136.45 136.55 1.69 o 8 9 0 54.78 54.20 1.45 o 9 9 0 10.03 10.36 0.99 o 0 10 0 6.78 4.42 0.30 o 1 10 0 86.02 71.24 0.68 o 2 10 0 31.21 30.33 0.39 o 3 10 0 424.03 394.53 2.61 o 4 10 0 7.99 9.30 0.34 o 5 10 0 1.30 1.01 0.31 o 6 10 0 0.09 0.37 0.29 o 7 10 0 6.81 7.48 0.45 o 8 10 0 0.44 0.43 0.50 o 9 10 0 11.34 10.97 0.57 o 1 11 0 89.23 67.50 0.78 o 2 11 0 42.61 48.49 0.57 o 3 11 0 211.45 188.78 1.48 o 4 11 0 160.15 153.04 1.36 o 5 11 0 1.50 1.87 0.28 o 6 11 0 30.23 33.78 0.81 o 7 11 0 0.65 0.45 0.29 o 8 11 0 36.05 37.06 0.93 o 0 12 0 103.60 97.62 1.47 o 1 12 0 4.82 4.79 0.31 o 2 12 0 25.98 21.00 0.46 o 3 12 0 0.94 1.13 0.24 o 4 12 0 29.04 23.31 0.60 o 5 12 0 36.85 33.64 1.14 o 6 12 0 0.02 0.03 0.29 o 7 12 0 1.24 0.54 0.29 o 8 12 0 0.07 -0.38 0.38 o 1 13 0 8.20 4.50 0.28 o 2 13 0 2.68 2.33 0.26 o 3 13 0 36.21 27.62 0.66 o 4 13 0 4.63 3.65 0.41 o 5 13 0 1.68 1.33 0.37 o 6 13 0 0.23 0.17 0.29 o 7 13 0 3.05 2.72 0.41 o 0 14 0 3.00 3.50 0.89 o 1 14 0 0.29 0.24 0.20 o 2 14 0 8.79 11.72 0.44 o 3 14 0 0.29 0.46 0.34 o 4 14 0 54.93 41.33 1.42 o 5 14 0 4.98 6.15 0.46 o 6 14 0 0.71 0.11 0.31 o 1 15 0 2.36 2.19 0.26 o 2 15 0 12.88 13.18 0.51 o 3 15 0 11.45 13.24 0.64 o 4 15 0 4.40 4.14 0.46 o 5 15 0 13.46 13.58 0.80 o 0 16 0 1.49 0.72 0.34 o 1 16 0 4.37 4.14 0.35 o 2 16 0 4.53 6.54 0.52 o 3 16 0 10.52 13.35 0.64 o 4 16 0 17.87 13.06 0.75 o 1 17 0 38.19 49.75 0.97 o 2 17 0 4.79 5.09 0.71 o -11 1 1 60.31 58.45 3.16 o -10 1 1 1.49 1.62 0.34 o -9 1 1 66.48 70.39 1.26 o -8 1 1 173.79 166.62 1.51 o -7 1 1 101.66 104.10 0.89 o -6 1 1 62.11 50.16 0.54 o -5 1 1 594.68 618.29 4.31 o -4 1 1 122.46 138.92 1.25 o -3 1 1 515.55 519.24 3.62 o -2 1 1 382.06 479.77 4.08 o -1 1 1 1300.02 1187.10 7.79 o 0 1 1 1417.03 1256.38 30.52 o 1 1 1 320.02 344.31 2.17 o 2 1 1 14109.18 11678.97 195.66 o 3 1 1 37.96 57.16 0.41 o 4 1 1 127.65 155.95 0.97 o 5 1 1 245.16 255.64 1.47 o 6 1 1 26.73 23.97 0.37 o 7 1 1 184.83 204.49 2.63 o 8 1 1 0.26 0.13 0.16 o 9 1 1 47.28 41.48 0.69 o 10 1 1 57.04 51.81 0.93 o 11 1 1 0.24 -0.34 0.43 o -11 2 1 6.12 5.83 1.09 o -10 2 1 15.38 15.95 0.60 o -9 2 1 25.69 24.59 0.55 o -8 2 1 230.90 221.82 1.92 o -7 2 1 10.87 7.49 0.23 o -6 2 1 68.77 73.88 0.70 o -5 2 1 15.71 25.60 0.27 o -4 2 1 473.75 475.24 2.82 o -3 2 1 317.17 361.85 2.28 o -2 2 1 332.10 303.69 2.11 o -1 2 1 68.79 69.15 0.47 o 0 2 1 188.69 185.21 1.65 o 1 2 1 282.79 287.61 1.73 o 2 2 1 34.40 48.27 0.34 o 3 2 1 553.56 571.73 3.37 o 4 2 1 105.67 106.39 0.67 o 5 2 1 1.22 1.44 0.10 o 6 2 1 74.47 77.70 0.71 o 7 2 1 104.39 106.06 1.10 o 8 2 1 6.89 7.12 0.30 o 9 2 1 32.55 33.80 0.73 o 10 2 1 39.69 41.67 0.83 o 11 2 1 6.27 6.34 0.46 o -11 3 1 27.42 25.53 0.78 o -10 3 1 21.32 22.07 0.72 o -9 3 1 23.18 25.91 0.57 o -8 3 1 12.05 10.60 0.37 o -7 3 1 492.28 492.11 3.61 o -6 3 1 11.37 9.35 0.25 o -5 3 1 721.08 746.66 4.22 o -4 3 1 73.25 74.44 0.51 o -3 3 1 5.08 1.72 0.07 o -2 3 1 2177.11 2312.36 14.68 o -1 3 1 953.24 1034.54 6.63 o 0 3 1 2293.78 2321.21 16.93 o 1 3 1 4376.70 4359.77 29.54 o 2 3 1 647.29 674.93 3.64 o 3 3 1 44.27 47.29 0.32 o 4 3 1 208.73 250.84 1.44 o 5 3 1 24.57 20.32 0.27 o 6 3 1 207.67 208.43 1.59 o 7 3 1 83.21 92.32 0.97 o 8 3 1 4.06 3.41 0.24 o 9 3 1 12.15 14.12 0.47 o 10 3 1 38.91 35.80 0.76 o 11 3 1 16.99 16.50 1.28 o -11 4 1 11.05 11.08 0.55 o -10 4 1 5.11 4.99 0.43 o -9 4 1 18.14 19.26 0.58 o -8 4 1 66.96 65.63 0.85 o -7 4 1 16.79 15.67 0.40 o -6 4 1 70.53 79.28 0.73 o -5 4 1 3.13 2.19 0.11 o -4 4 1 232.89 262.66 1.64 o -3 4 1 293.07 309.64 1.81 o -2 4 1 154.30 152.03 1.11 o -1 4 1 134.16 128.01 0.94 o 0 4 1 10.92 10.59 0.16 o 1 4 1 2355.22 2360.80 13.45 o 2 4 1 261.58 278.78 1.49 o 3 4 1 1.26 0.58 0.07 o 4 4 1 112.81 114.38 0.67 o 5 4 1 194.16 199.96 1.26 o 6 4 1 79.66 73.54 0.71 o 7 4 1 99.25 97.91 1.04 o 8 4 1 62.45 61.89 1.09 o 9 4 1 2.34 3.21 0.28 o 10 4 1 29.17 29.26 0.83 o -11 5 1 2.10 1.15 0.61 o -10 5 1 1.82 1.57 0.37 o -9 5 1 8.12 9.07 0.44 o -8 5 1 9.97 11.93 0.38 o -7 5 1 350.18 355.49 2.71 o -6 5 1 21.21 22.10 0.37 o -5 5 1 64.43 73.56 0.58 o -4 5 1 575.81 578.67 3.50 o -3 5 1 108.76 141.04 0.97 o -2 5 1 15.49 23.70 0.28 o -1 5 1 85.91 75.71 0.60 o 0 5 1 727.23 719.71 4.85 o 1 5 1 0.19 0.01 0.07 o 2 5 1 700.72 715.78 3.43 o 3 5 1 600.08 664.54 3.48 o 4 5 1 315.89 395.16 2.14 o 5 5 1 159.07 141.09 0.94 o 6 5 1 16.33 13.45 0.31 o 7 5 1 45.67 47.02 0.65 o 8 5 1 44.67 42.60 0.65 o 9 5 1 5.97 5.40 0.35 o 10 5 1 6.99 6.48 0.62 o -10 6 1 0.02 -0.25 0.29 o -9 6 1 7.22 7.32 0.38 o -8 6 1 86.81 89.36 1.00 o -7 6 1 32.10 29.93 0.45 o -6 6 1 6.17 4.57 0.21 o -5 6 1 269.48 261.49 1.66 o -4 6 1 1.07 0.18 0.08 o -3 6 1 218.65 252.77 1.71 o -2 6 1 1378.13 1479.32 9.07 o -1 6 1 0.21 -0.02 0.08 o 0 6 1 97.41 110.53 0.84 o 1 6 1 409.19 434.88 2.27 o 2 6 1 493.08 482.15 2.49 o 3 6 1 23.67 28.46 0.28 o 4 6 1 81.17 85.51 0.55 o 5 6 1 237.52 253.13 1.52 o 6 6 1 23.29 24.65 0.40 o 7 6 1 0.02 -0.25 0.19 o 8 6 1 0.05 0.14 0.25 o 9 6 1 0.24 0.23 0.29 o 10 6 1 25.86 26.78 1.04 o -10 7 1 3.14 2.96 0.37 o -9 7 1 6.21 5.42 0.33 o -8 7 1 50.65 55.60 0.76 o -7 7 1 46.25 40.47 0.59 o -6 7 1 234.72 234.98 1.87 o -5 7 1 92.01 104.48 0.83 o -4 7 1 75.54 84.92 0.63 o -3 7 1 237.76 243.45 1.55 o -2 7 1 16.43 18.61 0.21 o -1 7 1 74.27 77.01 0.57 o 0 7 1 152.23 170.17 1.19 o 1 7 1 78.94 82.90 0.49 o 2 7 1 821.69 881.85 4.62 o 3 7 1 18.88 26.14 0.28 o 4 7 1 208.55 182.58 1.09 o 5 7 1 7.37 9.36 0.23 o 6 7 1 6.27 6.25 0.28 o 7 7 1 5.22 4.90 0.37 o 8 7 1 51.89 51.32 0.90 o 9 7 1 20.61 21.68 0.95 o 10 7 1 0.56 0.17 0.47 o -10 8 1 3.51 3.11 0.47 o -9 8 1 0.46 0.49 0.30 o -8 8 1 91.49 92.61 1.15 o -7 8 1 87.20 86.85 1.06 o -6 8 1 27.76 29.91 0.49 o -5 8 1 18.45 21.97 0.36 o -4 8 1 70.60 54.70 0.46 o -3 8 1 47.05 48.16 0.42 o -2 8 1 28.20 30.41 0.29 o -1 8 1 2.14 1.79 0.10 o 0 8 1 165.09 143.46 1.03 o 1 8 1 243.89 229.25 1.36 o 2 8 1 32.22 23.55 0.30 o 3 8 1 12.55 12.66 0.25 o 4 8 1 24.29 25.15 0.31 o 5 8 1 1.23 1.73 0.24 o 6 8 1 2.12 2.22 0.31 o 7 8 1 3.43 2.89 0.30 o 8 8 1 30.38 29.16 0.81 o 9 8 1 37.45 40.43 1.68 o 10 8 1 45.93 43.71 1.23 o -9 9 1 3.43 4.02 0.54 o -8 9 1 29.17 33.60 0.81 o -7 9 1 45.20 40.68 0.86 o -6 9 1 370.20 349.64 4.00 o -5 9 1 5.11 4.62 0.23 o -4 9 1 133.41 130.74 1.16 o -3 9 1 192.15 184.94 1.27 o -2 9 1 169.08 150.58 1.11 o -1 9 1 20.15 16.78 0.31 o 0 9 1 13.79 14.10 0.29 o 1 9 1 0.51 0.52 0.11 o 2 9 1 0.10 0.91 0.13 o 3 9 1 445.64 441.97 2.75 o 4 9 1 86.42 82.37 0.74 o 5 9 1 52.14 46.08 0.63 o 6 9 1 1.68 1.88 0.25 o 7 9 1 29.06 26.70 0.66 o 8 9 1 57.16 60.28 1.28 o 9 9 1 41.44 42.10 1.23 o -9 10 1 7.41 6.69 0.79 o -8 10 1 58.70 54.81 1.07 o -7 10 1 4.85 5.20 0.41 o -6 10 1 19.18 16.54 0.69 o -5 10 1 14.48 18.58 0.42 o -4 10 1 0.20 0.31 0.18 o -3 10 1 3.14 1.49 0.19 o -2 10 1 411.78 400.04 2.80 o -1 10 1 521.63 522.98 3.58 o 0 10 1 14.11 20.63 0.34 o 1 10 1 27.74 19.70 0.33 o 2 10 1 5.30 8.84 0.41 o 3 10 1 481.20 439.60 3.06 o 4 10 1 106.90 104.81 0.94 o 5 10 1 23.03 22.25 0.51 o 6 10 1 3.84 3.40 0.31 o 7 10 1 10.40 11.78 0.60 o 8 10 1 3.86 5.50 0.52 o 9 10 1 19.82 18.47 0.95 o -8 11 1 14.32 14.56 0.57 o -7 11 1 0.03 0.11 0.29 o -6 11 1 6.48 5.57 0.47 o -5 11 1 17.24 17.39 0.50 o -4 11 1 18.75 18.33 0.44 o -3 11 1 9.74 11.12 0.47 o -2 11 1 77.56 87.64 0.88 o -1 11 1 145.89 134.59 1.20 o 0 11 1 6.91 7.96 0.33 o 1 11 1 3.41 3.12 0.22 o 2 11 1 32.57 36.90 0.63 o 3 11 1 129.60 128.10 1.17 o 4 11 1 11.61 9.93 0.36 o 5 11 1 42.69 37.48 0.67 o 6 11 1 4.66 6.14 0.49 o 7 11 1 0.08 -0.03 0.37 o 8 11 1 2.77 3.40 0.41 o -8 12 1 3.00 3.10 0.41 o -7 12 1 1.52 0.54 0.29 o -6 12 1 9.47 9.25 0.52 o -5 12 1 0.01 0.59 0.29 o -4 12 1 3.31 3.71 0.30 o -3 12 1 0.13 0.50 0.23 o -2 12 1 194.06 173.78 1.58 o -1 12 1 701.79 671.13 5.19 o 0 12 1 23.09 22.79 0.42 o 1 12 1 4.71 2.73 0.21 o 2 12 1 115.43 126.26 1.18 o 3 12 1 370.07 361.45 2.97 o 4 12 1 1.60 0.63 0.24 o 5 12 1 3.93 3.82 0.35 o 6 12 1 0.00 -0.06 0.29 o 7 12 1 0.18 -0.20 0.34 o 8 12 1 0.16 -0.41 0.41 o -7 13 1 0.94 0.20 0.29 o -6 13 1 0.13 -0.06 0.57 o -5 13 1 2.48 3.43 0.41 o -4 13 1 5.56 4.67 0.41 o -3 13 1 16.03 15.17 0.64 o -2 13 1 73.98 68.37 1.60 o -1 13 1 0.88 1.64 0.30 o 0 13 1 16.15 20.13 0.51 o 1 13 1 15.18 17.11 0.53 o 2 13 1 1.64 1.18 0.24 o 3 13 1 47.06 54.39 1.13 o 4 13 1 4.38 6.23 0.46 o 5 13 1 6.17 5.29 0.46 o 6 13 1 2.89 1.08 0.37 o 7 13 1 0.00 0.33 0.34 o -6 14 1 10.39 12.85 0.64 o -5 14 1 6.63 9.79 0.52 o -4 14 1 4.20 4.09 0.41 o -3 14 1 0.78 0.66 0.34 o -2 14 1 16.55 14.43 0.69 o -1 14 1 6.28 5.54 0.41 o 0 14 1 2.57 3.25 0.26 o 1 14 1 22.74 18.23 0.66 o 2 14 1 0.04 -0.08 0.20 o 3 14 1 2.39 1.32 0.26 o 4 14 1 1.65 0.92 0.34 o 5 14 1 6.45 8.15 0.52 o 6 14 1 0.23 0.07 0.34 o -5 15 1 18.66 19.72 0.79 o -4 15 1 10.28 7.46 0.52 o -3 15 1 0.74 1.32 0.34 o -2 15 1 12.00 12.33 0.63 o -1 15 1 0.14 -0.23 0.29 o 0 15 1 0.34 0.15 0.24 o 1 15 1 5.07 4.44 0.35 o 2 15 1 0.00 0.71 0.26 o 3 15 1 0.52 1.69 0.30 o 4 15 1 2.70 2.64 0.41 o 5 15 1 12.63 9.76 0.57 o -4 16 1 0.04 0.65 0.37 o -3 16 1 0.16 0.66 0.34 o -2 16 1 1.10 1.18 0.34 o -1 16 1 5.29 6.16 0.49 o 0 16 1 33.08 34.13 0.87 o 1 16 1 63.96 81.36 1.11 o 2 16 1 27.95 30.69 0.67 o 3 16 1 7.48 7.08 0.52 o 4 16 1 0.04 0.16 0.37 o -2 17 1 1.92 2.38 0.41 o -1 17 1 10.22 10.11 0.64 o 0 17 1 0.75 0.83 0.61 o 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