#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224270.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_2224270_Fobs loop_ _publ_author_name 'Raza, Abdul Rauf' 'Tahir, M. Nawaz' 'Nisar, Bushra' 'Danish, Mohammad' 'Iqbal, Mohammad S.' _publ_section_title ; 2-Hydroxy-5-nitrobenzamide ; _journal_coeditor_code HB5244 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3260 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.642 _cell_angle_gamma 90.000 _cell_length_a 5.1803 _cell_length_b 11.1037 _cell_length_c 13.7214 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7627 _[local]_cod_data_source_file hb5244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TESTN in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 7.19 3.98 0.53 o 4 0 0 3.53 2.72 0.83 o 6 0 0 0.53 0.05 1.08 o 1 1 0 1239.87 1241.16 8.17 o 2 1 0 873.87 845.30 9.51 o 3 1 0 156.84 154.17 2.18 o 4 1 0 185.55 191.84 2.73 o 5 1 0 4.06 2.53 0.89 o 6 1 0 4.90 4.23 0.90 o 0 2 0 39.14 42.59 0.61 o 1 2 0 2946.83 2854.06 17.86 o 2 2 0 377.45 387.38 2.93 o 3 2 0 94.55 102.40 1.14 o 4 2 0 7.86 9.82 0.61 o 5 2 0 2.44 1.61 0.69 o 6 2 0 18.04 20.57 2.01 o 1 3 0 494.85 506.69 3.69 o 2 3 0 194.71 185.62 1.83 o 3 3 0 11.78 10.55 0.34 o 4 3 0 3.31 2.69 0.24 o 5 3 0 0.13 -0.10 0.81 o 6 3 0 53.28 60.96 3.27 o 0 4 0 2466.61 2347.03 21.49 o 1 4 0 77.82 62.47 0.84 o 2 4 0 138.91 150.63 1.48 o 3 4 0 538.16 569.03 5.08 o 4 4 0 0.27 0.36 0.27 o 5 4 0 1.31 0.42 0.39 o 6 4 0 17.88 19.73 2.11 o 1 5 0 287.04 281.99 2.75 o 2 5 0 385.68 431.50 3.66 o 3 5 0 36.29 38.47 1.00 o 4 5 0 7.12 6.60 0.89 o 5 5 0 57.77 61.71 3.31 o 6 5 0 1.82 1.47 1.18 o 0 6 0 310.83 341.39 7.48 o 1 6 0 327.47 375.01 4.64 o 2 6 0 0.31 -0.19 0.19 o 3 6 0 77.15 71.88 1.11 o 4 6 0 57.03 55.90 1.77 o 5 6 0 8.35 11.40 0.95 o 6 6 0 5.00 6.14 1.46 o 1 7 0 286.85 289.15 4.80 o 2 7 0 91.58 90.00 1.45 o 3 7 0 49.18 48.63 1.46 o 4 7 0 26.30 24.56 1.74 o 5 7 0 45.78 47.73 1.68 o 0 8 0 66.98 61.06 2.53 o 1 8 0 0.03 -0.34 0.34 o 2 8 0 128.60 119.79 3.06 o 3 8 0 4.13 4.03 0.63 o 4 8 0 24.28 22.95 1.26 o 5 8 0 38.85 44.42 1.72 o 1 9 0 708.92 676.90 14.51 o 2 9 0 26.27 21.64 1.26 o 3 9 0 5.80 5.61 0.72 o 4 9 0 0.68 0.26 0.62 o 5 9 0 0.15 -0.14 0.97 o 0 10 0 72.63 74.69 3.23 o 1 10 0 1.13 0.06 0.61 o 2 10 0 79.24 70.39 2.25 o 3 10 0 46.52 40.78 1.64 o 4 10 0 6.54 6.41 0.88 o 1 11 0 26.14 25.73 1.49 o 2 11 0 4.78 4.52 0.87 o 3 11 0 11.73 9.46 1.52 o 4 11 0 9.56 9.05 1.52 o 0 12 0 20.95 19.29 1.96 o 1 12 0 0.52 0.18 0.65 o 2 12 0 29.80 28.22 2.35 o 3 12 0 7.39 7.42 1.51 o 1 13 0 19.55 18.16 1.47 o 2 13 0 0.00 -0.40 1.08 o 3 13 0 4.34 5.42 1.55 o 0 14 0 8.88 15.38 2.22 o 1 14 0 39.32 48.67 2.36 o -5 0 1 13.12 14.45 1.65 o -3 0 1 326.15 340.01 5.10 o -1 0 1 4217.21 4326.01 43.48 o 1 0 1 657.35 661.17 7.92 o 3 0 1 398.20 400.76 9.09 o 5 0 1 8.84 7.67 1.20 o -6 1 1 1.73 1.35 1.25 o -5 1 1 7.04 7.54 1.23 o -4 1 1 164.11 169.79 2.82 o -3 1 1 161.91 165.86 1.93 o -2 1 1 214.22 233.63 2.00 o -1 1 1 326.94 318.24 3.80 o 0 1 1 199.04 195.65 4.29 o 1 1 1 4608.60 4519.21 42.85 o 2 1 1 177.30 145.26 1.45 o 3 1 1 213.84 226.34 2.50 o 4 1 1 64.18 62.08 1.82 o 5 1 1 0.26 -0.64 0.77 o 6 1 1 1.22 -0.15 1.12 o -6 2 1 20.22 23.65 3.23 o -5 2 1 60.38 64.26 2.95 o -4 2 1 5.33 4.89 0.25 o -3 2 1 1.83 2.51 0.24 o -2 2 1 1073.37 1139.36 9.82 o -1 2 1 434.06 409.56 3.06 o 0 2 1 1721.40 1752.76 13.17 o 1 2 1 227.14 250.58 1.80 o 2 2 1 64.66 75.62 0.85 o 3 2 1 60.12 53.02 0.79 o 4 2 1 30.63 31.37 0.99 o 5 2 1 0.15 -0.77 0.86 o 6 2 1 3.20 2.57 1.31 o -6 3 1 0.32 -0.24 1.14 o -5 3 1 145.35 150.14 2.37 o -4 3 1 75.45 72.84 1.05 o -3 3 1 429.58 418.09 3.51 o -2 3 1 541.49 588.39 5.25 o -1 3 1 789.00 781.10 5.25 o 0 3 1 3.97 1.41 0.13 o 1 3 1 21.32 25.17 0.37 o 2 3 1 213.22 213.31 2.33 o 3 3 1 22.92 21.02 0.40 o 4 3 1 0.03 -0.10 0.17 o 5 3 1 23.36 20.91 1.84 o 6 3 1 38.23 48.00 2.89 o -6 4 1 13.10 11.94 1.73 o -5 4 1 4.10 4.04 0.54 o -4 4 1 0.62 0.44 0.27 o -3 4 1 53.51 54.29 0.83 o -2 4 1 146.30 155.05 1.67 o -1 4 1 60.60 81.71 0.91 o 0 4 1 108.13 101.97 0.99 o 1 4 1 269.34 264.60 2.52 o 2 4 1 752.05 775.25 6.14 o 3 4 1 174.18 188.90 1.79 o 4 4 1 12.88 14.30 0.57 o 5 4 1 5.67 6.29 0.70 o 6 4 1 7.79 8.62 1.56 o -6 5 1 0.53 0.40 1.11 o -5 5 1 1.40 0.87 0.49 o -4 5 1 1.86 1.30 0.83 o -3 5 1 8.87 6.95 0.40 o -2 5 1 7.29 8.93 0.38 o -1 5 1 1017.16 1072.71 9.11 o 0 5 1 1438.45 1528.54 16.51 o 1 5 1 613.31 668.89 5.87 o 2 5 1 262.70 273.01 2.48 o 3 5 1 33.62 36.81 0.72 o 4 5 1 13.72 14.64 1.50 o 5 5 1 16.87 19.52 1.00 o 6 5 1 2.91 1.66 1.24 o -6 6 1 0.03 -0.23 0.84 o -5 6 1 34.41 33.18 1.35 o -4 6 1 245.89 246.78 4.40 o -3 6 1 113.44 111.91 1.49 o -2 6 1 230.89 247.20 2.89 o -1 6 1 181.31 216.97 2.58 o 0 6 1 84.43 78.94 1.47 o 1 6 1 63.76 74.24 1.23 o 2 6 1 1.81 2.11 0.24 o 3 6 1 14.41 14.16 0.52 o 4 6 1 25.27 25.05 1.98 o 5 6 1 116.18 132.81 2.86 o -5 7 1 12.76 13.21 1.01 o -4 7 1 88.02 88.47 2.27 o -3 7 1 12.39 10.67 0.66 o -2 7 1 150.73 158.93 2.49 o -1 7 1 625.82 620.20 9.07 o 0 7 1 108.74 106.70 1.90 o 1 7 1 23.98 25.25 0.88 o 2 7 1 0.18 -0.29 0.32 o 3 7 1 10.45 10.48 0.65 o 4 7 1 16.12 13.56 0.98 o 5 7 1 2.35 1.66 0.68 o -5 8 1 5.08 4.62 0.80 o -4 8 1 26.21 25.97 1.34 o -3 8 1 10.20 10.12 0.81 o -2 8 1 2.10 1.80 0.56 o -1 8 1 0.44 3.14 0.66 o 0 8 1 42.16 41.43 1.45 o 1 8 1 43.10 37.82 1.14 o 2 8 1 23.19 24.85 0.80 o 3 8 1 17.42 15.86 0.99 o 4 8 1 20.56 21.83 1.21 o 5 8 1 0.66 0.51 0.65 o -5 9 1 1.62 0.70 0.67 o -4 9 1 17.04 16.35 1.21 o -3 9 1 0.04 -0.57 0.86 o -2 9 1 68.96 76.11 2.23 o -1 9 1 1850.52 1767.65 24.06 o 0 9 1 4.03 2.73 0.70 o 1 9 1 127.46 119.57 3.95 o 2 9 1 34.92 34.01 1.16 o 3 9 1 115.47 116.04 2.72 o 4 9 1 1.00 0.05 0.60 o 5 9 1 4.58 5.25 1.11 o -4 10 1 4.73 5.30 0.86 o -3 10 1 1.02 0.83 0.68 o -2 10 1 10.31 7.55 1.92 o -1 10 1 183.29 168.62 3.71 o 0 10 1 9.24 8.27 0.92 o 1 10 1 110.37 102.51 2.76 o 2 10 1 2.53 3.84 0.58 o 3 10 1 79.19 75.95 2.21 o 4 10 1 17.27 18.66 1.88 o -4 11 1 1.98 1.39 1.08 o -3 11 1 13.53 13.74 1.15 o -2 11 1 117.93 109.22 4.88 o -1 11 1 34.43 26.48 3.98 o 0 11 1 31.72 36.94 1.70 o 1 11 1 29.83 28.46 1.56 o 2 11 1 6.98 9.21 1.26 o 3 11 1 4.48 4.80 1.29 o 4 11 1 0.20 0.16 0.99 o -3 12 1 15.05 15.55 1.93 o -2 12 1 3.61 2.50 1.15 o -1 12 1 9.64 8.84 1.05 o 0 12 1 0.85 0.41 0.67 o 1 12 1 7.30 6.93 1.02 o 2 12 1 5.45 5.51 1.34 o 3 12 1 9.09 8.03 1.54 o -3 13 1 2.25 4.25 1.46 o -2 13 1 2.08 1.21 1.14 o -1 13 1 25.67 26.00 1.69 o 0 13 1 6.52 8.99 1.17 o 1 13 1 10.11 12.97 2.02 o 2 13 1 6.49 6.87 1.53 o -1 14 1 14.28 15.41 1.95 o 0 14 1 50.41 58.84 2.55 o 1 14 1 5.22 6.00 1.20 o -6 0 2 1.36 -0.48 1.08 o -4 0 2 0.10 -0.07 0.26 o -2 0 2 1441.48 1521.53 28.22 o 0 0 2 265.32 279.16 10.70 o 2 0 2 1358.99 1469.75 20.28 o 4 0 2 126.74 132.15 3.10 o -6 1 2 9.14 10.00 1.16 o -5 1 2 5.44 3.68 0.78 o -4 1 2 7.37 7.40 0.41 o -3 1 2 680.98 667.02 6.78 o -2 1 2 858.77 940.32 7.42 o -1 1 2 992.01 918.72 7.93 o 0 1 2 2601.33 2583.99 23.92 o 1 1 2 708.75 730.21 5.78 o 2 1 2 18.30 19.90 0.42 o 3 1 2 137.44 135.41 2.29 o 4 1 2 42.53 44.58 1.12 o 5 1 2 31.86 30.18 2.04 o -6 2 2 13.38 14.37 1.25 o -5 2 2 7.17 7.13 0.49 o -4 2 2 0.12 0.08 0.21 o -3 2 2 286.55 313.30 2.97 o -2 2 2 450.07 457.10 4.11 o -1 2 2 9.73 5.74 0.20 o 0 2 2 19.44 27.60 0.43 o 1 2 2 1254.20 1284.41 8.59 o 2 2 2 27.03 23.23 0.42 o 3 2 2 236.13 237.55 2.77 o 4 2 2 0.59 0.46 0.21 o 5 2 2 3.07 3.35 1.06 o 6 2 2 12.44 11.77 1.68 o -6 3 2 99.29 105.74 3.09 o -5 3 2 175.40 183.23 2.82 o -4 3 2 37.98 37.19 0.73 o -3 3 2 16.99 16.15 0.68 o -2 3 2 14.78 14.38 0.34 o -1 3 2 1057.71 1132.04 8.74 o 0 3 2 41.62 35.30 0.51 o 1 3 2 15.13 16.01 0.36 o 2 3 2 155.33 142.00 1.69 o 3 3 2 49.24 51.17 0.79 o 4 3 2 99.00 94.07 1.26 o 5 3 2 15.14 16.73 1.70 o 6 3 2 28.57 31.11 2.37 o -6 4 2 4.38 5.28 1.43 o -5 4 2 29.60 29.71 1.14 o -4 4 2 7.39 7.90 0.74 o -3 4 2 16.27 18.10 0.45 o -2 4 2 529.15 597.55 5.87 o -1 4 2 1716.95 1845.69 14.09 o 0 4 2 174.65 171.03 1.77 o 1 4 2 44.67 54.77 0.80 o 2 4 2 47.15 55.61 0.83 o 3 4 2 52.41 54.37 0.84 o 4 4 2 6.58 6.71 0.46 o 5 4 2 0.03 0.02 0.36 o 6 4 2 0.01 0.02 1.13 o -6 5 2 4.97 5.95 0.86 o -5 5 2 15.16 14.63 0.93 o -4 5 2 11.98 10.32 2.08 o -3 5 2 14.33 14.57 0.49 o -2 5 2 79.93 85.19 1.14 o -1 5 2 881.77 908.44 7.89 o 0 5 2 1018.38 1112.10 12.21 o 1 5 2 1161.34 1218.70 10.45 o 2 5 2 587.06 617.88 5.58 o 3 5 2 21.01 20.28 0.50 o 4 5 2 2.84 2.70 0.43 o 5 5 2 0.00 -1.16 1.19 o 6 5 2 3.29 1.44 1.32 o -6 6 2 3.03 3.02 0.69 o -5 6 2 26.70 25.53 1.24 o -4 6 2 449.02 460.74 7.33 o -3 6 2 49.21 43.08 0.87 o -2 6 2 204.91 191.52 3.34 o -1 6 2 4.53 7.51 0.47 o 0 6 2 253.23 277.96 3.67 o 1 6 2 40.38 38.52 0.85 o 2 6 2 5.17 7.36 0.34 o 3 6 2 46.21 52.06 1.05 o 4 6 2 66.27 70.55 1.52 o 5 6 2 71.00 77.51 4.18 o -5 7 2 15.23 15.15 1.09 o -4 7 2 6.52 6.87 0.81 o -3 7 2 63.12 58.76 1.75 o -2 7 2 0.04 -0.27 0.27 o -1 7 2 1.08 1.20 0.36 o 0 7 2 32.17 31.54 0.96 o 1 7 2 120.98 121.02 2.10 o 2 7 2 261.09 266.89 2.84 o 3 7 2 62.45 67.95 1.71 o 4 7 2 8.35 9.51 0.81 o 5 7 2 20.70 19.47 1.90 o -5 8 2 53.55 50.95 1.89 o -4 8 2 0.00 -0.58 0.58 o -3 8 2 32.55 29.36 1.06 o -2 8 2 74.88 68.93 1.95 o -1 8 2 25.64 31.36 1.05 o 0 8 2 114.28 107.65 2.03 o 1 8 2 6.07 5.46 0.55 o 2 8 2 0.01 0.18 0.32 o 3 8 2 6.03 5.52 0.57 o 4 8 2 1.53 2.15 0.61 o 5 8 2 13.78 13.70 1.43 o -5 9 2 2.96 2.86 0.80 o -4 9 2 4.44 2.03 0.70 o -3 9 2 0.13 -0.14 0.52 o -2 9 2 217.35 221.58 4.32 o -1 9 2 31.64 26.14 1.44 o 0 9 2 173.56 157.49 2.99 o 1 9 2 6.73 6.08 1.05 o 2 9 2 983.10 980.83 10.03 o 3 9 2 26.58 27.47 1.34 o 4 9 2 0.07 0.14 0.79 o 5 9 2 3.82 4.39 1.15 o -4 10 2 22.83 23.46 1.43 o -3 10 2 41.70 39.43 1.62 o -2 10 2 228.09 204.43 4.25 o -1 10 2 5.75 1.89 0.67 o 0 10 2 159.44 150.55 4.13 o 1 10 2 14.89 14.17 0.91 o 2 10 2 207.24 199.25 5.61 o 3 10 2 2.89 1.82 1.08 o 4 10 2 0.95 1.35 0.97 o -4 11 2 1.48 2.65 0.87 o -3 11 2 8.10 8.89 0.95 o -2 11 2 0.89 1.07 0.67 o -1 11 2 33.65 36.75 1.98 o 0 11 2 72.85 70.61 2.38 o 1 11 2 27.64 31.59 1.60 o 2 11 2 26.42 21.70 2.06 o 3 11 2 28.30 25.08 2.16 o 4 11 2 6.90 7.02 1.48 o -3 12 2 2.20 2.78 0.78 o -2 12 2 22.93 17.92 1.94 o -1 12 2 10.37 9.74 1.19 o 0 12 2 2.54 2.89 0.79 o 1 12 2 2.16 2.04 1.26 o 2 12 2 5.50 4.96 1.38 o 3 12 2 2.06 3.38 1.32 o -3 13 2 5.09 6.90 1.65 o -2 13 2 4.10 2.42 1.29 o -1 13 2 17.42 19.51 1.54 o 0 13 2 29.27 36.34 2.35 o 1 13 2 10.80 11.71 1.28 o 2 13 2 6.19 6.92 1.57 o -1 14 2 1.06 -0.75 0.75 o 0 14 2 6.47 5.59 1.18 o 1 14 2 40.98 47.47 3.38 o -5 0 3 0.07 -0.77 0.77 o -3 0 3 80.89 77.07 1.58 o -1 0 3 14.53 10.33 0.43 o 3 0 3 5.17 6.05 0.59 o -6 1 3 18.42 15.53 1.27 o -5 1 3 21.76 22.88 1.44 o -4 1 3 7.47 7.10 0.40 o -3 1 3 692.30 766.75 10.80 o -2 1 3 282.17 267.33 2.55 o -1 1 3 1108.81 1081.09 8.44 o 0 1 3 2634.81 2664.86 40.25 o 1 1 3 585.56 554.99 7.30 o 2 1 3 65.36 64.10 1.21 o 3 1 3 178.47 163.96 2.19 o 4 1 3 56.80 55.45 1.31 o 5 1 3 28.42 29.46 1.05 o -6 2 3 49.46 49.70 2.07 o -5 2 3 65.68 62.83 2.12 o -4 2 3 41.26 40.41 0.85 o -3 2 3 51.11 64.93 0.78 o -2 2 3 68.72 78.62 1.09 o -1 2 3 811.37 871.58 6.88 o 0 2 3 2197.32 2212.09 20.27 o 1 2 3 27.22 22.70 0.44 o 2 2 3 565.57 559.96 5.52 o 3 2 3 42.93 44.39 0.90 o 4 2 3 15.47 15.99 0.56 o 5 2 3 0.81 0.69 0.40 o -6 3 3 9.24 10.53 1.14 o -5 3 3 189.06 186.73 2.94 o -4 3 3 0.75 0.73 0.23 o -3 3 3 15.58 14.38 0.37 o -2 3 3 147.29 159.03 1.90 o -1 3 3 603.64 603.46 4.88 o 0 3 3 662.58 687.59 5.92 o 1 3 3 144.53 141.46 1.65 o 2 3 3 28.28 24.74 0.57 o 3 3 3 42.79 41.66 0.76 o 4 3 3 1.87 1.81 0.44 o 5 3 3 5.26 4.07 0.78 o 6 3 3 0.10 -1.08 1.08 o -6 4 3 0.59 0.28 1.17 o -5 4 3 20.78 17.90 0.86 o -4 4 3 10.25 10.26 0.58 o -3 4 3 0.16 0.12 0.15 o -2 4 3 1279.45 1436.01 11.08 o -1 4 3 273.08 333.55 2.87 o 0 4 3 470.39 441.33 5.19 o 1 4 3 956.40 930.67 8.05 o 2 4 3 14.19 16.60 0.46 o 3 4 3 6.04 5.64 0.38 o 4 4 3 105.61 111.84 1.86 o 5 4 3 3.91 3.18 0.41 o 6 4 3 4.66 3.67 1.32 o -6 5 3 0.16 -0.34 1.08 o -5 5 3 0.36 -0.17 0.84 o -4 5 3 73.41 73.36 1.89 o -3 5 3 43.05 47.80 0.91 o -2 5 3 56.31 62.04 0.95 o -1 5 3 307.31 370.45 3.52 o 0 5 3 50.85 51.63 1.40 o 1 5 3 26.47 27.87 0.57 o 2 5 3 97.45 95.32 1.25 o 3 5 3 134.99 143.06 2.28 o 4 5 3 9.86 9.23 0.59 o 5 5 3 0.15 -0.69 0.69 o -6 6 3 5.63 5.97 0.78 o -5 6 3 14.05 13.46 0.99 o -4 6 3 38.78 43.02 1.54 o -3 6 3 235.30 216.89 2.44 o -2 6 3 148.18 145.59 1.95 o -1 6 3 79.83 75.32 1.57 o 0 6 3 360.47 394.98 4.93 o 1 6 3 166.73 170.69 2.13 o 2 6 3 110.69 117.20 1.50 o 3 6 3 13.90 14.62 0.70 o 4 6 3 15.40 14.74 0.78 o 5 6 3 6.61 5.66 0.78 o -5 7 3 3.42 3.99 0.91 o -4 7 3 178.32 167.84 3.50 o -3 7 3 143.15 132.50 2.33 o -2 7 3 135.31 129.96 2.19 o -1 7 3 46.96 47.97 1.21 o 0 7 3 192.16 199.05 2.97 o 1 7 3 10.97 9.72 0.45 o 2 7 3 85.15 90.41 1.31 o 3 7 3 25.89 28.55 1.32 o 4 7 3 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