#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237669.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_2237669_Fobs loop_ _publ_author_name 'Kannan, V.' 'Sugumar, P.' 'Brahadeeswaran, S.' 'Ponnuswamy, M. N.' _publ_section_title ; 2-Amino-6-methylpyridinium 4-hydroxybenzoate ; _journal_coeditor_code LX2273 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o610 _journal_volume 69 _journal_year 2013 _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 117.116 _cell_angle_gamma 90.000 _cell_length_a 11.9488 _cell_length_b 9.2952 _cell_length_c 12.4067 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7465 _cod_data_source_file lx2273Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AUTTP in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.72 _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 1039.05 963.03 19.74 o 2 0 0 68.21 57.28 0.78 o 3 0 0 3348.87 3353.53 36.49 o 4 0 0 51.50 52.32 0.85 o 5 0 0 83.35 82.89 1.40 o 6 0 0 86.34 77.25 1.25 o 7 0 0 12.33 10.93 0.59 o 8 0 0 443.77 421.19 5.17 o 9 0 0 344.46 338.97 5.00 o 10 0 0 268.46 270.21 5.20 o 11 0 0 1132.62 1136.37 18.15 o 12 0 0 33.81 33.74 1.65 o 13 0 0 0.39 1.25 0.75 o 14 0 0 30.09 33.35 1.87 o 1 1 0 14.48 30.81 0.30 o 2 1 0 5.98 10.23 0.17 o 3 1 0 238.83 225.94 2.17 o 4 1 0 236.64 227.28 1.93 o 5 1 0 98.71 101.72 1.02 o 6 1 0 3.10 3.53 0.22 o 7 1 0 408.57 445.17 3.57 o 8 1 0 349.56 345.96 3.08 o 9 1 0 98.70 96.69 1.59 o 10 1 0 10.33 12.09 0.66 o 11 1 0 19.14 17.64 1.54 o 12 1 0 0.09 -0.37 0.43 o 13 1 0 3.26 4.00 0.63 o 14 1 0 2.80 1.86 0.77 o 0 2 0 79.43 69.76 1.27 o 1 2 0 30.69 33.91 0.46 o 2 2 0 8926.23 8693.47 93.21 o 3 2 0 1000.78 1033.50 7.89 o 4 2 0 35.71 34.03 0.50 o 5 2 0 4.20 2.76 0.17 o 6 2 0 61.47 55.04 0.72 o 7 2 0 209.76 197.11 2.02 o 8 2 0 317.59 333.06 3.48 o 9 2 0 438.80 435.17 4.49 o 10 2 0 22.90 23.91 0.89 o 11 2 0 4.75 4.18 0.58 o 12 2 0 9.67 10.04 0.68 o 13 2 0 25.80 29.66 1.50 o 14 2 0 16.17 16.06 1.27 o 1 3 0 0.70 0.31 0.18 o 2 3 0 3795.68 3688.06 33.96 o 3 3 0 800.43 778.81 7.03 o 4 3 0 61.11 52.87 0.62 o 5 3 0 7.94 6.38 0.26 o 6 3 0 0.68 1.11 0.19 o 7 3 0 3.10 4.71 0.29 o 8 3 0 75.22 72.98 1.06 o 9 3 0 234.43 234.00 2.45 o 10 3 0 2.55 2.97 0.46 o 11 3 0 0.11 -0.33 0.87 o 12 3 0 2.86 1.77 0.71 o 13 3 0 48.85 52.98 1.86 o 0 4 0 878.19 921.39 14.00 o 1 4 0 533.85 560.35 6.24 o 2 4 0 77.84 77.04 3.36 o 3 4 0 99.45 113.71 1.41 o 4 4 0 32.91 41.77 0.92 o 5 4 0 172.01 184.53 2.39 o 6 4 0 143.13 135.39 1.75 o 7 4 0 85.69 80.33 1.40 o 8 4 0 243.84 234.97 4.02 o 9 4 0 47.13 46.85 1.30 o 10 4 0 8.99 7.28 0.83 o 11 4 0 11.56 10.53 1.01 o 12 4 0 0.58 -0.24 0.57 o 13 4 0 4.30 4.50 0.95 o 1 5 0 1295.02 1331.14 14.24 o 2 5 0 98.13 95.82 2.06 o 3 5 0 3.13 1.90 0.67 o 4 5 0 17.97 16.42 0.56 o 5 5 0 18.83 19.73 0.74 o 6 5 0 119.22 96.17 2.16 o 7 5 0 48.70 53.16 1.61 o 8 5 0 183.46 187.14 3.54 o 9 5 0 24.36 23.17 2.21 o 10 5 0 15.89 16.26 1.20 o 11 5 0 14.22 13.89 1.75 o 12 5 0 23.93 28.57 1.56 o 13 5 0 0.97 0.00 0.77 o 0 6 0 789.56 802.68 12.53 o 1 6 0 81.39 89.05 1.34 o 2 6 0 356.82 374.98 4.40 o 3 6 0 6.16 8.77 0.59 o 4 6 0 22.73 25.20 0.99 o 5 6 0 153.27 150.51 2.86 o 6 6 0 33.23 32.16 1.29 o 7 6 0 0.69 0.87 0.48 o 8 6 0 1.02 1.44 0.64 o 9 6 0 2.82 1.91 0.64 o 10 6 0 5.33 5.34 0.87 o 11 6 0 0.44 1.30 0.97 o 12 6 0 4.94 6.55 1.05 o 1 7 0 341.82 340.01 5.02 o 2 7 0 55.14 64.32 1.87 o 3 7 0 32.15 32.39 1.57 o 4 7 0 37.15 31.95 1.17 o 5 7 0 0.22 0.42 0.56 o 6 7 0 15.62 17.71 2.19 o 7 7 0 0.11 0.08 0.54 o 8 7 0 31.77 29.94 1.42 o 9 7 0 16.50 16.80 1.20 o 10 7 0 69.73 78.35 2.39 o 11 7 0 18.12 17.01 1.57 o 0 8 0 2.07 2.82 1.25 o 1 8 0 179.32 182.11 5.01 o 2 8 0 116.23 109.75 3.00 o 3 8 0 6.89 6.86 0.81 o 4 8 0 9.34 8.77 0.98 o 5 8 0 0.07 -0.10 1.10 o 6 8 0 19.35 18.40 1.72 o 7 8 0 21.33 15.78 2.04 o 8 8 0 7.46 8.36 2.35 o 9 8 0 32.91 38.40 1.84 o 10 8 0 4.64 7.63 1.10 o 1 9 0 14.45 13.93 2.04 o 2 9 0 1.40 1.30 1.88 o 3 9 0 1.69 1.66 0.75 o 4 9 0 0.01 -0.63 1.41 o 5 9 0 5.08 5.91 1.04 o 6 9 0 11.31 7.98 1.41 o 7 9 0 0.56 -0.63 0.81 o 8 9 0 13.85 16.91 1.56 o 9 9 0 12.10 15.24 1.56 o 0 10 0 0.73 0.00 1.25 o 1 10 0 13.40 13.64 1.33 o 2 10 0 0.32 0.31 0.89 o 3 10 0 1.88 3.45 1.57 o 4 10 0 42.81 43.86 3.45 o 5 10 0 14.10 17.54 2.51 o 6 10 0 0.07 -0.04 0.81 o 7 10 0 16.13 19.01 1.56 o 8 10 0 4.13 2.96 1.10 o 1 11 0 3.23 4.64 1.57 o 2 11 0 3.06 4.39 1.57 o 3 11 0 0.00 1.57 1.57 o 4 11 0 45.31 38.53 3.45 o 5 11 0 0.79 0.00 1.57 o 6 11 0 0.27 -1.25 1.57 o 0 12 0 1.13 -0.63 1.57 o 1 12 0 1.85 2.82 1.57 o 2 12 0 5.63 4.70 1.88 o 3 12 0 1.54 0.63 1.57 o -14 1 1 1.11 0.02 0.49 o -13 1 1 35.95 36.32 1.17 o -12 1 1 3.45 3.67 0.58 o -11 1 1 57.20 59.28 1.48 o -10 1 1 80.14 80.69 1.51 o -9 1 1 11.87 10.18 0.41 o -8 1 1 17.10 18.62 0.56 o -7 1 1 0.02 -0.03 0.14 o -6 1 1 595.64 599.49 4.89 o -5 1 1 111.79 112.18 1.20 o -4 1 1 982.19 916.74 7.67 o -3 1 1 349.52 377.95 4.70 o -2 1 1 1784.29 1754.56 19.69 o -1 1 1 345.61 292.32 3.24 o 0 1 1 119.62 147.33 3.55 o 1 1 1 9602.47 8375.01 187.90 o 2 1 1 2.33 3.93 0.15 o 3 1 1 130.14 139.72 1.27 o 4 1 1 23.55 28.58 0.49 o 5 1 1 1114.07 1256.42 9.90 o 6 1 1 8.59 12.28 0.37 o 7 1 1 31.79 31.23 0.55 o 8 1 1 7.00 6.65 0.36 o 9 1 1 19.64 18.34 0.75 o 10 1 1 59.08 59.38 1.76 o 11 1 1 112.75 111.20 2.67 o 12 1 1 40.63 43.04 1.41 o 13 1 1 1.11 1.07 0.55 o -14 2 1 2.17 1.53 0.68 o -13 2 1 136.07 140.96 3.13 o -12 2 1 13.28 14.76 0.75 o -11 2 1 179.13 180.43 2.31 o -10 2 1 623.13 627.12 6.08 o -9 2 1 255.36 250.32 2.58 o -8 2 1 1.42 0.57 0.23 o -7 2 1 0.97 -0.13 0.13 o -6 2 1 338.50 340.66 3.46 o -5 2 1 875.22 948.26 8.57 o -4 2 1 95.19 75.46 0.84 o -3 2 1 15.61 5.63 0.33 o -2 2 1 34123.29 28695.69 1327.29 o -1 2 1 1681.21 1681.83 17.74 o 0 2 1 320.14 296.00 2.85 o 1 2 1 949.55 1045.67 13.93 o 2 2 1 246.71 275.22 2.99 o 3 2 1 693.79 759.99 6.92 o 4 2 1 105.07 100.28 1.18 o 5 2 1 366.63 357.42 3.27 o 6 2 1 81.78 67.52 0.99 o 7 2 1 19.84 14.62 0.53 o 8 2 1 37.07 31.41 0.72 o 9 2 1 888.44 884.98 9.12 o 10 2 1 3.86 3.55 0.69 o 11 2 1 0.17 -0.07 0.41 o 12 2 1 67.29 72.81 2.39 o 13 2 1 2.75 2.51 0.77 o -14 3 1 25.39 32.58 1.70 o -13 3 1 0.49 0.06 0.64 o -12 3 1 1.15 0.63 0.81 o -11 3 1 0.27 0.13 0.43 o -10 3 1 108.52 103.49 1.69 o -9 3 1 16.82 17.23 0.54 o -8 3 1 229.26 208.14 2.58 o -7 3 1 174.50 189.63 2.17 o -6 3 1 64.23 75.17 1.61 o -5 3 1 317.18 353.33 4.04 o -4 3 1 330.46 329.64 2.93 o -3 3 1 8518.82 8297.65 134.05 o -2 3 1 3106.98 2948.91 27.87 o -1 3 1 839.53 762.68 8.23 o 0 3 1 5.93 9.25 0.32 o 1 3 1 0.00 -0.10 0.25 o 2 3 1 147.32 154.19 2.02 o 3 3 1 473.62 488.43 4.13 o 4 3 1 343.88 375.81 4.04 o 5 3 1 291.16 335.94 3.68 o 6 3 1 623.48 644.96 6.12 o 7 3 1 331.61 352.89 3.65 o 8 3 1 11.58 13.11 0.77 o 9 3 1 87.37 84.04 1.75 o 10 3 1 8.21 7.57 0.77 o 11 3 1 0.23 0.42 0.54 o 12 3 1 0.01 -0.67 0.67 o 13 3 1 0.09 0.31 0.72 o -13 4 1 2.12 1.25 0.72 o -12 4 1 1.70 0.21 0.94 o -11 4 1 0.66 1.16 0.64 o -10 4 1 13.21 15.41 1.64 o -9 4 1 77.52 75.23 2.37 o -8 4 1 240.77 239.04 3.27 o -7 4 1 0.21 1.42 0.32 o -6 4 1 8.66 6.38 0.35 o -5 4 1 1021.25 1039.11 8.75 o -4 4 1 3882.36 4015.67 37.97 o -3 4 1 180.20 154.74 2.03 o -2 4 1 229.70 245.94 2.95 o -1 4 1 8.12 7.77 0.37 o 0 4 1 17.74 23.10 1.47 o 1 4 1 145.81 140.69 3.45 o 2 4 1 22.14 21.64 0.68 o 3 4 1 169.50 153.02 1.88 o 4 4 1 0.80 2.43 0.27 o 5 4 1 1.26 0.81 0.23 o 6 4 1 277.99 255.10 2.89 o 7 4 1 1378.59 1338.47 15.23 o 8 4 1 16.21 17.25 1.45 o 9 4 1 58.71 54.03 1.74 o 10 4 1 7.26 7.56 0.83 o 11 4 1 1.12 0.67 0.53 o 12 4 1 0.22 0.03 0.68 o 13 4 1 4.21 4.75 0.95 o -13 5 1 10.04 8.39 1.05 o -12 5 1 79.45 87.52 2.52 o -11 5 1 18.17 16.86 1.24 o -10 5 1 1.53 1.38 0.92 o -9 5 1 96.63 91.89 2.34 o -8 5 1 12.49 10.86 1.53 o -7 5 1 0.51 0.36 0.48 o -6 5 1 78.44 83.60 1.15 o -5 5 1 539.14 507.29 5.28 o -4 5 1 371.89 360.61 3.88 o -3 5 1 314.25 324.64 3.98 o -2 5 1 9.49 8.02 0.37 o -1 5 1 947.04 890.15 9.66 o 0 5 1 1089.30 1061.25 11.43 o 1 5 1 93.54 104.69 1.89 o 2 5 1 206.18 217.32 5.78 o 3 5 1 7.67 10.75 0.59 o 4 5 1 4.04 7.26 0.42 o 5 5 1 145.69 163.70 2.99 o 6 5 1 362.61 339.44 5.28 o 7 5 1 94.07 98.23 3.58 o 8 5 1 5.33 5.95 0.62 o 9 5 1 5.18 5.41 0.77 o 10 5 1 9.05 8.70 1.01 o 11 5 1 9.83 13.01 1.20 o 12 5 1 15.71 15.18 1.14 o -12 6 1 15.15 16.61 1.33 o -11 6 1 10.31 12.55 1.20 o -10 6 1 14.05 12.52 1.18 o -9 6 1 0.02 -0.59 0.59 o -8 6 1 1.72 1.88 0.66 o -7 6 1 100.29 100.53 2.38 o -6 6 1 16.57 15.59 1.27 o -5 6 1 10.00 8.95 0.73 o -4 6 1 56.75 56.29 1.39 o -3 6 1 132.57 139.33 2.33 o -2 6 1 1.03 0.77 0.20 o -1 6 1 491.37 488.39 5.55 o 0 6 1 47.90 55.72 1.00 o 1 6 1 40.92 38.11 0.70 o 2 6 1 93.67 109.69 2.01 o 3 6 1 21.84 20.49 0.80 o 4 6 1 21.00 20.50 0.95 o 5 6 1 299.30 283.00 4.83 o 6 6 1 94.05 93.10 2.21 o 7 6 1 58.02 56.27 1.79 o 8 6 1 10.43 8.84 1.20 o 9 6 1 1.32 1.39 0.99 o 10 6 1 17.71 18.10 1.20 o 11 6 1 15.40 15.52 1.44 o 12 6 1 5.70 7.21 1.88 o -12 7 1 0.88 2.81 1.25 o -11 7 1 11.20 14.32 1.29 o -10 7 1 7.64 10.23 1.05 o -9 7 1 6.34 7.94 0.87 o -8 7 1 21.09 18.63 1.24 o -7 7 1 145.90 140.29 2.99 o -6 7 1 39.41 37.42 2.04 o -5 7 1 4.24 2.97 0.48 o -4 7 1 29.58 25.93 1.33 o -3 7 1 69.89 69.92 1.65 o -2 7 1 13.30 11.78 0.68 o -1 7 1 0.59 0.04 0.21 o 0 7 1 0.06 -0.13 0.47 o 1 7 1 38.26 37.18 1.14 o 2 7 1 53.60 47.96 1.56 o 3 7 1 223.72 222.42 3.77 o 4 7 1 111.99 113.93 2.94 o 5 7 1 8.20 8.06 1.10 o 6 7 1 34.60 34.50 1.73 o 7 7 1 1.60 2.30 0.91 o 8 7 1 1.45 0.60 0.64 o 9 7 1 23.77 24.35 1.42 o 10 7 1 28.98 32.35 1.66 o 11 7 1 0.77 -0.31 0.83 o -11 8 1 1.35 1.71 0.87 o -10 8 1 0.72 -0.45 0.93 o -9 8 1 44.21 52.39 2.03 o -8 8 1 18.88 16.69 2.04 o -7 8 1 42.79 38.83 1.96 o -6 8 1 22.42 21.30 1.50 o -5 8 1 50.06 49.56 2.04 o -4 8 1 4.72 3.83 0.94 o -3 8 1 19.31 17.83 0.87 o -2 8 1 33.02 35.77 1.19 o -1 8 1 25.00 27.18 2.51 o 0 8 1 102.50 105.96 2.88 o 1 8 1 69.95 71.24 1.70 o 2 8 1 51.38 49.84 2.96 o 3 8 1 60.62 61.71 2.03 o 4 8 1 2.39 3.09 0.75 o 5 8 1 12.38 12.88 1.25 o 6 8 1 2.63 2.27 0.81 o 7 8 1 0.10 -0.10 0.56 o 8 8 1 10.90 9.97 1.20 o 9 8 1 0.05 -0.19 1.04 o 10 8 1 10.29 13.65 1.29 o -10 9 1 0.77 2.02 1.09 o -9 9 1 0.50 1.75 1.04 o -8 9 1 3.33 2.19 0.98 o -7 9 1 1.00 0.70 0.81 o -6 9 1 9.12 7.41 1.04 o -5 9 1 4.79 1.83 0.78 o -4 9 1 14.91 14.10 2.19 o -3 9 1 30.40 30.04 1.65 o -2 9 1 8.99 11.31 2.19 o -1 9 1 64.41 67.36 2.44 o 0 9 1 13.93 12.74 1.25 o 1 9 1 3.16 5.31 0.98 o 2 9 1 2.74 4.34 0.98 o 3 9 1 0.75 0.31 0.56 o 4 9 1 0.71 0.49 1.25 o 5 9 1 43.14 40.08 3.13 o 6 9 1 7.03 4.51 0.98 o 7 9 1 0.61 1.45 1.10 o 8 9 1 35.25 44.40 2.26 o 9 9 1 8.42 8.46 1.27 o -8 10 1 0.00 0.08 0.81 o -7 10 1 8.21 6.58 2.19 o -6 10 1 5.52 4.07 1.88 o -5 10 1 9.96 10.96 2.19 o -4 10 1 0.00 1.25 1.57 o -3 10 1 64.26 68.21 2.98 o -2 10 1 5.24 3.97 0.98 o -1 10 1 9.54 9.97 1.20 o 0 10 1 1.89 2.35 1.10 o 1 10 1 15.35 15.46 2.04 o 2 10 1 5.34 5.64 1.57 o 3 10 1 0.05 -1.25 1.25 o 4 10 1 7.18 7.83 1.88 o 5 10 1 3.16 4.39 1.88 o 6 10 1 38.31 34.72 1.96 o 7 10 1 23.12 31.04 2.03 o -7 11 1 0.26 -1.25 1.57 o -6 11 1 0.05 0.31 1.57 o -5 11 1 2.83 2.19 1.57 o -4 11 1 8.14 9.40 2.19 o -3 11 1 0.00 1.57 1.57 o -2 11 1 6.21 6.65 1.20 o -1 11 1 3.91 5.80 2.19 o 0 11 1 0.95 1.22 0.98 o 1 11 1 5.98 6.27 1.88 o 2 11 1 2.84 1.25 1.57 o 3 11 1 0.94 -0.63 1.57 o 4 11 1 2.25 0.94 1.57 o 5 11 1 0.08 1.25 1.57 o 6 11 1 0.17 -0.31 1.57 o -4 12 1 2.25 0.63 1.57 o -3 12 1 2.20 1.25 1.57 o -2 12 1 0.36 0.94 1.57 o -1 12 1 0.00 -0.31 1.11 o 0 12 1 7.26 6.58 1.88 o 1 12 1 10.65 12.84 2.19 o 2 12 1 0.27 -1.25 1.57 o 3 12 1 4.10 4.07 1.88 o -15 0 2 13.49 14.10 1.43 o -14 0 2 2.13 1.88 0.74 o -13 0 2 92.31 94.22 2.29 o -12 0 2 744.98 739.92 14.93 o -11 0 2 298.56 301.24 4.11 o -10 0 2 17.28 19.31 1.01 o -9 0 2 200.88 211.59 2.97 o -8 0 2 677.65 696.45 8.13 o -7 0 2 351.97 355.92 4.38 o -6 0 2 457.08 442.94 6.02 o -5 0 2 131.05 111.08 1.55 o -4 0 2 302.82 363.52 4.13 o -3 0 2 1718.58 1820.84 17.80 o -2 0 2 33.33 38.24 0.53 o -1 0 2 3581.17 3534.85 35.18 o 0 0 2 2421.91 2431.48 37.62 o 1 0 2 2383.59 2391.33 27.72 o 2 0 2 1957.12 1873.43 18.39 o 3 0 2 4361.07 4446.79 47.58 o 4 0 2 29.48 24.54 0.56 o 5 0 2 585.66 607.38 6.29 o 6 0 2 370.97 406.33 6.11 o 7 0 2 260.55 258.16 3.71 o 8 0 2 25.07 24.06 1.20 o 9 0 2 0.74 0.38 0.52 o 10 0 2 105.66 102.47 2.88 o 11 0 2 57.41 54.67 2.10 o 12 0 2 32.03 37.00 2.35 o 13 0 2 4.00 5.21 1.11 o -14 1 2 0.59 -0.43 0.43 o -13 1 2 74.09 73.74 1.45 o -12 1 2 3.50 3.42 0.63 o -11 1 2 159.93 155.34 2.08 o -10 1 2 0.42 0.12 0.30 o -9 1 2 137.57 149.28 1.53 o -8 1 2 244.11 237.09 2.21 o -7 1 2 54.17 49.20 0.68 o -6 1 2 88.53 90.36 1.04 o -5 1 2 2740.47 2880.26 21.85 o -4 1 2 3864.56 3826.12 29.07 o -3 1 2 3259.11 3041.34 22.86 o -2 1 2 510.02 579.59 5.10 o -1 1 2 5778.32 5538.76 53.00 o 0 1 2 1782.99 1779.44 21.72 o 1 1 2 1329.00 1374.94 12.49 o 2 1 2 304.10 327.01 3.47 o 3 1 2 1386.45 1459.84 12.15 o 4 1 2 38.75 33.82 0.48 o 5 1 2 9.93 9.29 0.41 o 6 1 2 296.75 310.34 2.59 o 7 1 2 43.63 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