#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200453.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_2200453_Fobs loop_ _publ_author_name 'Ramaswamy, S.' 'Sridhar, B.' 'Ramakrishnan, V.' 'Rajaram, R. K.' _publ_section_title ; L-Argininium dinitrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o872 _journal_page_last o874 _journal_volume 57 _journal_year 2001 _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 92.600 _cell_angle_gamma 90.000 _cell_length_a 7.7440 _cell_length_b 7.2840 _cell_length_c 11.6530 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8314 _[local]_cod_data_source_file ci6051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l- arginine dinitrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.99 _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 31.62 39.15 0.49 o 2 0 0 1046.75 1063.56 3.24 o 3 0 0 37.30 27.89 0.71 o 4 0 0 285.01 290.46 2.53 o 5 0 0 138.72 140.22 2.15 o 6 0 0 635.78 615.74 5.36 o 7 0 0 114.75 114.18 2.73 o 8 0 0 10.40 56.96 1.64 o 9 0 0 5.06 4.19 1.31 o 1 1 0 388.37 323.53 1.57 o 2 1 0 1159.00 1253.64 4.18 o 3 1 0 46.55 48.65 1.03 o 4 1 0 164.30 175.36 2.22 o 5 1 0 14.68 18.52 0.66 o 6 1 0 300.45 321.37 4.26 o 7 1 0 37.41 54.38 1.63 o 8 1 0 25.03 26.55 1.13 o 9 1 0 12.53 21.17 0.87 o 0 2 0 6280.55 5878.43 35.08 o 2 2 0 699.42 691.27 3.49 o 3 2 0 791.85 784.46 4.45 o 4 2 0 214.66 210.24 2.82 o 5 2 0 79.40 83.79 2.13 o 6 2 0 147.46 157.41 3.28 o 7 2 0 117.37 116.74 2.97 o 8 2 0 24.56 43.64 1.37 o 9 2 0 1.85 1.84 0.54 o 2 3 0 211.59 173.97 2.09 o 3 3 0 124.31 126.83 2.17 o 4 3 0 244.52 284.50 3.76 o 5 3 0 0.66 1.35 0.71 o 6 3 0 21.55 22.46 1.07 o 7 3 0 20.97 25.13 1.11 o 8 3 0 45.40 41.18 1.30 o 0 4 0 456.35 431.77 2.85 o 1 4 0 42.71 27.92 0.78 o 2 4 0 108.00 90.42 1.82 o 3 4 0 52.67 51.65 1.51 o 4 4 0 31.56 43.68 1.32 o 5 4 0 21.39 23.48 1.06 o 6 4 0 100.73 120.06 3.09 o 7 4 0 23.92 32.64 1.11 o 8 4 0 11.51 12.97 0.79 o 2 5 0 25.97 20.83 0.75 o 3 5 0 31.88 28.22 1.03 o 4 5 0 3.03 2.74 1.00 o 5 5 0 41.07 43.41 1.38 o 6 5 0 36.64 29.83 1.07 o 7 5 0 20.12 21.50 0.84 o 0 6 0 44.04 44.16 1.37 o 1 6 0 92.04 46.89 1.24 o 2 6 0 21.24 17.53 0.74 o 3 6 0 46.85 46.24 1.34 o 4 6 0 9.72 9.99 0.83 o 5 6 0 4.22 6.07 0.65 o 6 6 0 11.56 8.44 0.60 o 1 7 0 63.46 38.87 1.03 o 2 7 0 2.00 1.54 0.50 o 3 7 0 12.22 9.26 0.65 o 4 7 0 0.92 1.74 0.54 o 5 7 0 4.48 3.13 0.44 o 0 8 0 6.47 5.32 0.52 o 1 8 0 15.35 10.81 0.48 o 2 8 0 1.66 0.56 0.34 o 3 8 0 4.54 4.22 0.42 o -9 0 1 3.84 3.31 0.42 o -8 0 1 135.50 104.49 1.99 o -7 0 1 22.95 52.03 1.44 o -6 0 1 97.20 62.84 1.80 o -5 0 1 30.82 31.41 0.99 o -4 0 1 618.19 610.54 3.67 o -3 0 1 14.02 10.10 0.34 o -2 0 1 1710.86 1669.06 21.98 o -1 0 1 606.83 603.13 2.01 o 0 0 1 24.02 27.43 0.42 o 1 0 1 0.82 3.17 0.24 o 2 0 1 5090.92 5285.54 45.38 o 3 0 1 1364.17 1456.95 5.41 o 4 0 1 1.87 1.00 0.42 o 5 0 1 47.53 50.01 1.33 o 6 0 1 41.29 35.16 1.09 o 7 0 1 326.13 290.12 4.31 o 8 0 1 26.12 29.19 1.13 o 9 0 1 3.21 3.69 1.08 o -9 1 1 13.11 10.75 0.48 o -8 1 1 2.41 4.34 0.36 o -7 1 1 64.03 44.52 1.19 o -6 1 1 24.29 28.44 0.81 o -5 1 1 23.38 16.43 0.60 o -4 1 1 273.77 242.48 2.49 o -3 1 1 1806.49 1857.97 5.94 o -2 1 1 2994.07 3007.53 33.81 o -1 1 1 1559.31 1550.81 3.82 o 0 1 1 134.00 167.43 4.18 o 1 1 1 900.22 968.31 3.15 o 2 1 1 963.60 1159.98 4.28 o 3 1 1 438.59 525.25 3.41 o 4 1 1 1.31 1.51 0.51 o 5 1 1 249.72 263.98 3.40 o 6 1 1 107.89 110.12 2.56 o 7 1 1 29.75 33.78 1.14 o 8 1 1 185.97 167.89 3.23 o 9 1 1 0.59 0.88 0.78 o -9 2 1 2.67 1.35 0.22 o -8 2 1 58.51 36.61 1.02 o -7 2 1 2.43 29.94 0.89 o -6 2 1 117.84 95.14 2.14 o -5 2 1 143.48 136.53 2.40 o -4 2 1 37.70 42.99 1.24 o -3 2 1 477.32 470.85 3.38 o -2 2 1 1648.58 1605.58 5.37 o -1 2 1 588.96 548.93 2.62 o 0 2 1 6559.44 6462.60 27.60 o 1 2 1 2103.33 1791.32 4.88 o 2 2 1 671.72 737.58 3.86 o 3 2 1 0.87 1.39 0.48 o 4 2 1 103.30 106.82 2.07 o 5 2 1 5.34 4.35 0.52 o 6 2 1 282.07 273.53 4.19 o 7 2 1 24.01 24.26 1.08 o 8 2 1 1.29 12.85 0.82 o 9 2 1 6.59 5.38 0.48 o -8 3 1 1.94 17.60 0.87 o -7 3 1 2.02 10.36 0.83 o -6 3 1 47.36 49.25 1.54 o -5 3 1 43.21 48.72 1.45 o -4 3 1 218.12 227.26 3.22 o -3 3 1 312.58 333.27 3.31 o -2 3 1 79.20 80.82 1.48 o -1 3 1 30.26 27.04 0.79 o 0 3 1 483.48 425.20 3.17 o 2 3 1 709.82 676.57 4.20 o 3 3 1 117.37 123.90 2.15 o 4 3 1 361.16 398.24 4.41 o 5 3 1 54.36 59.48 1.80 o 6 3 1 97.53 107.57 2.89 o 7 3 1 25.04 62.11 1.88 o 8 3 1 16.54 28.14 1.06 o -8 4 1 10.49 14.15 0.77 o -7 4 1 33.40 36.98 1.13 o -6 4 1 46.53 45.12 1.40 o -5 4 1 18.30 18.09 0.91 o -4 4 1 56.07 64.40 1.77 o -3 4 1 140.50 148.97 2.70 o -2 4 1 238.74 227.55 2.87 o -1 4 1 492.53 424.40 3.39 o 0 4 1 548.47 549.76 2.25 o 1 4 1 79.98 61.52 1.17 o 2 4 1 387.08 360.33 3.61 o 3 4 1 197.59 223.75 3.46 o 4 4 1 39.92 45.33 1.38 o 5 4 1 2.94 1.83 1.08 o 6 4 1 34.60 30.34 1.20 o 7 4 1 32.80 32.80 1.04 o 8 4 1 8.80 11.95 0.74 o -7 5 1 2.41 13.83 0.73 o -6 5 1 25.98 19.05 0.86 o -5 5 1 1.99 1.68 0.81 o -4 5 1 13.96 17.50 0.89 o -3 5 1 10.94 7.99 0.69 o -2 5 1 11.82 19.27 0.79 o -1 5 1 10.24 6.38 0.50 o 0 5 1 32.07 32.96 0.67 o 1 5 1 10.57 9.04 0.39 o 2 5 1 28.53 23.28 0.81 o 3 5 1 17.41 15.60 0.88 o 4 5 1 68.04 67.68 1.95 o 5 5 1 40.64 46.66 1.47 o 6 5 1 1.72 3.30 0.63 o 7 5 1 0.63 15.72 0.80 o -6 6 1 16.46 12.74 0.67 o -5 6 1 24.43 21.13 0.88 o -4 6 1 10.60 10.09 0.75 o -3 6 1 50.28 52.68 1.57 o -2 6 1 112.11 119.14 2.96 o -1 6 1 114.66 127.63 2.80 o 0 6 1 160.19 205.69 2.41 o 1 6 1 3.68 4.40 0.38 o 2 6 1 6.64 8.41 0.64 o 3 6 1 8.59 16.46 0.91 o 4 6 1 74.91 86.90 2.24 o 5 6 1 8.06 7.66 0.69 o 6 6 1 25.34 25.54 0.88 o -5 7 1 4.65 3.59 0.48 o -4 7 1 2.72 3.28 0.48 o -3 7 1 2.61 1.73 0.78 o -2 7 1 5.43 7.48 0.70 o -1 7 1 6.47 6.23 0.70 o 0 7 1 23.01 34.82 0.74 o 1 7 1 8.11 5.34 0.42 o 2 7 1 0.38 0.47 0.47 o 3 7 1 6.49 4.57 0.59 o 4 7 1 1.59 2.03 0.58 o 5 7 1 7.31 6.11 0.52 o -3 8 1 8.97 9.22 0.63 o -2 8 1 6.55 5.29 0.62 o -1 8 1 3.12 4.57 0.56 o 0 8 1 3.10 5.70 0.38 o 1 8 1 13.30 6.64 0.43 o 2 8 1 5.30 3.22 0.32 o 3 8 1 7.17 5.49 0.47 o -9 0 2 6.87 4.96 0.40 o -8 0 2 29.32 16.18 0.51 o -6 0 2 32.79 23.79 0.70 o -5 0 2 0.40 0.16 0.29 o -4 0 2 139.74 138.85 1.81 o -3 0 2 299.50 301.88 2.42 o -2 0 2 505.31 602.68 3.01 o -1 0 2 393.75 373.53 3.08 o 0 0 2 146.57 128.28 1.14 o 1 0 2 2145.88 1903.96 4.18 o 2 0 2 353.98 329.19 2.17 o 3 0 2 7.88 7.90 0.35 o 4 0 2 201.65 152.82 1.92 o 5 0 2 13.17 11.79 0.52 o 6 0 2 41.08 23.36 0.81 o 7 0 2 141.95 106.88 2.47 o 8 0 2 0.35 1.96 0.82 o 9 0 2 5.88 4.69 0.91 o -9 1 2 0.11 0.29 0.29 o -8 1 2 0.70 40.91 1.21 o -7 1 2 12.77 17.04 0.71 o -6 1 2 25.07 20.31 0.74 o -5 1 2 93.61 94.17 1.99 o -4 1 2 200.03 212.75 2.54 o -3 1 2 214.73 251.74 2.42 o -2 1 2 273.30 296.44 2.28 o -1 1 2 1506.38 1533.75 4.17 o 0 1 2 1158.62 1277.27 44.21 o 1 1 2 806.74 865.71 3.38 o 2 1 2 581.76 628.52 3.39 o 3 1 2 10.75 12.85 0.48 o 4 1 2 319.61 345.94 3.39 o 5 1 2 7.24 8.18 0.58 o 6 1 2 91.44 90.26 2.33 o 7 1 2 26.21 26.04 1.05 o 9 1 2 3.32 2.75 0.78 o -9 2 2 1.75 0.22 0.20 o -8 2 2 21.49 14.66 0.55 o -7 2 2 11.50 12.87 0.62 o -6 2 2 14.81 7.97 0.55 o -5 2 2 86.79 78.13 1.75 o -4 2 2 424.55 395.18 3.50 o -3 2 2 99.68 86.17 1.50 o -2 2 2 56.30 52.17 1.08 o -1 2 2 350.63 313.17 2.18 o 0 2 2 904.42 1041.26 33.14 o 1 2 2 894.55 782.10 3.44 o 2 2 2 1133.62 1254.40 5.28 o 3 2 2 14.71 17.84 0.58 o 4 2 2 322.68 367.21 3.80 o 5 2 2 14.07 18.54 0.78 o 6 2 2 34.93 36.42 1.07 o 7 2 2 188.01 186.06 3.45 o 8 2 2 25.74 37.81 1.12 o -8 3 2 11.23 16.85 0.74 o -7 3 2 84.44 81.44 2.06 o -6 3 2 92.53 83.25 2.20 o -5 3 2 136.79 126.16 2.61 o -4 3 2 43.88 43.49 1.24 o -3 3 2 20.51 24.94 0.77 o -2 3 2 201.08 179.58 2.18 o -1 3 2 299.70 278.10 2.38 o 0 3 2 904.75 978.48 18.11 o 1 3 2 109.12 111.16 1.46 o 2 3 2 290.71 300.18 2.92 o 3 3 2 25.97 39.15 1.17 o 4 3 2 112.19 119.96 2.50 o 5 3 2 22.68 26.04 0.95 o 6 3 2 35.93 40.48 1.30 o 7 3 2 33.82 29.04 1.08 o 8 3 2 3.28 9.12 0.74 o -8 4 2 8.79 11.32 0.68 o -7 4 2 8.88 16.05 0.75 o -6 4 2 0.15 0.05 0.31 o -5 4 2 64.07 59.21 1.79 o -4 4 2 47.68 58.65 1.64 o -3 4 2 106.87 95.65 2.15 o -2 4 2 330.46 308.30 3.38 o -1 4 2 185.83 163.02 2.15 o 0 4 2 466.53 508.26 3.74 o 1 4 2 228.32 189.27 2.21 o 2 4 2 166.99 169.95 2.65 o 3 4 2 73.64 86.03 2.24 o 4 4 2 7.28 8.73 0.72 o 5 4 2 1.14 4.28 0.67 o 6 4 2 111.40 111.59 2.77 o 7 4 2 30.49 28.40 1.01 o 8 4 2 0.82 10.57 0.73 o -7 5 2 25.24 25.71 0.87 o -6 5 2 10.26 8.24 0.63 o -5 5 2 62.68 63.39 1.83 o -4 5 2 59.34 65.96 1.85 o -3 5 2 142.00 153.43 3.08 o -2 5 2 21.79 19.57 0.83 o -1 5 2 38.44 38.90 1.21 o 0 5 2 247.23 261.43 2.07 o 1 5 2 154.99 111.94 1.93 o 2 5 2 37.72 43.55 1.21 o 3 5 2 67.88 80.81 2.21 o 4 5 2 24.26 28.66 1.15 o 5 5 2 38.01 36.66 1.33 o 6 5 2 52.88 58.59 1.70 o 7 5 2 16.22 13.34 0.75 o -6 6 2 0.59 0.83 0.50 o -5 6 2 14.01 11.27 0.67 o -4 6 2 0.30 0.05 0.33 o -3 6 2 32.98 35.55 1.24 o -2 6 2 26.50 25.64 0.98 o -1 6 2 23.10 29.85 0.98 o 0 6 2 37.60 52.91 1.00 o 1 6 2 62.25 42.78 1.09 o 2 6 2 86.53 91.99 2.49 o 3 6 2 24.24 21.03 1.06 o 4 6 2 1.93 2.85 0.84 o 5 6 2 6.51 4.66 0.59 o 6 6 2 25.11 22.29 0.83 o -5 7 2 2.47 4.42 0.48 o -4 7 2 9.40 9.50 0.66 o -3 7 2 12.36 11.97 0.76 o -2 7 2 4.92 2.74 0.90 o -1 7 2 2.45 2.39 0.59 o 0 7 2 24.95 27.60 0.65 o 1 7 2 13.08 9.51 0.48 o 2 7 2 9.96 6.11 0.54 o 3 7 2 12.40 12.86 0.74 o 4 7 2 5.01 3.41 0.54 o 5 7 2 4.71 3.03 0.49 o -3 8 2 2.09 2.22 0.49 o -2 8 2 2.62 3.63 0.56 o -1 8 2 21.24 24.03 0.93 o 0 8 2 18.09 21.53 0.56 o 1 8 2 7.54 5.88 0.40 o 2 8 2 6.72 6.54 0.41 o 3 8 2 2.14 3.16 0.40 o -9 0 3 0.61 0.47 0.47 o -8 0 3 2.56 1.56 0.35 o -6 0 3 17.64 16.89 0.67 o -5 0 3 139.72 138.08 2.29 o -4 0 3 278.68 309.47 3.05 o -3 0 3 9.45 8.67 0.40 o -2 0 3 34.86 41.08 0.95 o -1 0 3 1143.81 1013.39 3.83 o 0 0 3 165.11 159.37 1.92 o 2 0 3 46.75 29.42 0.74 o 3 0 3 226.57 197.66 1.90 o 4 0 3 6.73 5.26 0.34 o 5 0 3 8.94 4.53 0.38 o 6 0 3 73.35 44.71 1.27 o 7 0 3 109.10 85.79 2.10 o 8 0 3 1.37 3.73 0.62 o -9 1 3 8.22 5.44 0.39 o -8 1 3 27.68 28.82 0.81 o -7 1 3 12.94 15.87 0.72 o -6 1 3 12.36 11.23 0.59 o -5 1 3 24.28 21.31 0.70 o -4 1 3 56.95 61.01 1.52 o -3 1 3 135.94 161.08 2.11 o -2 1 3 512.71 543.33 3.39 o -1 1 3 105.15 85.87 1.17 o 0 1 3 411.08 428.28 12.61 o 1 1 3 170.21 144.35 1.51 o 2 1 3 274.94 285.07 2.45 o 3 1 3 146.73 175.03 2.17 o 4 1 3 632.45 678.79 4.88 o 5 1 3 13.94 8.71 0.57 o 6 1 3 2.39 1.45 0.69 o 7 1 3 41.29 47.38 1.43 o -8 2 3 48.33 33.62 0.91 o -7 2 3 20.49 68.25 1.69 o -6 2 3 4.33 4.88 0.46 o -5 2 3 104.92 85.71 1.92 o -4 2 3 177.83 182.17 2.58 o -3 2 3 169.78 168.65 2.22 o -2 2 3 557.84 566.25 3.59 o -1 2 3 2083.59 1838.61 5.73 o 0 2 3 186.82 197.90 4.66 o 1 2 3 423.93 398.69 2.75 o 2 2 3 39.58 40.47 1.13 o 3 2 3 295.32 336.14 3.34 o 4 2 3 19.59 22.31 0.75 o 5 2 3 64.31 63.98 1.67 o 6 2 3 42.01 31.94 1.03 o 7 2 3 29.20 26.91 1.00 o 8 2 3 4.44 8.22 0.69 o -8 3 3 15.67 11.08 0.63 o -7 3 3 7.00 16.02 0.75 o -6 3 3 0.58 1.93 0.71 o -5 3 3 27.86 29.62 0.93 o -4 3 3 91.27 79.71 1.91 o -3 3 3 156.31 161.96 2.49 o -2 3 3 490.72 468.32 3.71 o -1 3 3 98.87 80.51 1.40 o 0 3 3 371.14 436.30 15.53 o 1 3 3 315.14 278.77 2.53 o 2 3 3 202.51 227.20 2.72 o 3 3 3 164.63 202.83 2.96 o 4 3 3 301.52 296.89 3.96 o 5 3 3 36.12 37.04 1.09 o 6 3 3 6.87 6.90 0.76 o 7 3 3 4.96 6.72 0.67 o 8 3 3 29.60 27.97 1.02 o -8 4 3 13.56 13.57 0.71 o -7 4 3 1.73 13.39 0.66 o -6 4 3 15.90 9.95 0.77 o -5 4 3 35.59 31.16 1.01 o -4 4 3 46.32 47.33 1.35 o -3 4 3 55.00 51.27 1.50 o -2 4 3 69.14 65.61 1.71 o -1 4 3 107.95 93.36 1.81 o 0 4 3 19.94 23.73 0.80 o 1 4 3 413.86 338.89 3.16 o 2 4 3 190.14 199.32 2.97 o 3 4 3 139.13 153.25 3.02 o 4 4 3 55.57 56.44 1.60 o 5 4 3 75.80 79.82 2.10 o 6 4 3 19.20 18.45 0.90 o 7 4 3 13.14 19.40 0.90 o -7 5 3 17.14 12.51 0.69 o -6 5 3 29.19 21.44 0.83 o -5 5 3 94.64 87.97 2.33 o -4 5 3 24.59 24.91 1.04 o -3 5 3 9.18 9.99 0.75 o -2 5 3 295.86 263.83 3.90 o -1 5 3 30.01 37.11 1.13 o 0 5 3 55.43 68.18 1.13 o 1 5 3 21.44 18.51 0.61 o 2 5 3 8.48 13.53 0.79 o 3 5 3 16.85 21.82 0.97 o 4 5 3 41.90 44.35 1.45 o 5 5 3 24.59 25.14 1.09 o 6 5 3 1.75 1.99 0.49 o 7 5 3 13.37 17.26 0.79 o -6 6 3 34.11 22.42 0.81 o -5 6 3 14.62 11.50 0.70 o -4 6 3 0.68 0.69 0.69 o -3 6 3 3.38 2.36 0.78 o -2 6 3 64.99 68.23 1.98 o -1 6 3 11.10 14.89 0.78 o 0 6 3 54.81 69.32 1.62 o 1 6 3 51.69 28.17 0.86 o 2 6 3 0.35 2.19 0.67 o 3 6 3 28.86 30.29 1.20 o 4 6 3 14.92 16.74 0.90 o 5 6 3 27.26 28.08 0.96 o 6 6 3 2.87 3.52 0.50 o -5 7 3 11.89 9.83 0.60 o -4 7 3 10.09 8.19 0.65 o -3 7 3 11.71 13.75 0.81 o -2 7 3 41.35 46.09 1.28 o -1 7 3 2.06 2.77 0.87 o 0 7 3 28.06 35.97 0.76 o 1 7 3 5.32 4.47 0.38 o 2 7 3 13.50 11.79 0.69 o 3 7 3 5.06 6.82 0.59 o 4 7 3 2.16 2.53 0.48 o 5 7 3 2.54 1.29 0.60 o -3 8 3 1.72 2.36 0.47 o -2 8 3 27.12 24.28 0.92 o -1 8 3 2.65 1.68 0.69 o 0 8 3 0.43 0.03 0.17 o 1 8 3 6.66 6.05 0.38 o 2 8 3 14.53 8.46 0.46 o 3 8 3 1.54 0.79 0.44 o -9 0 4 2.87 1.84 0.48 o -8 0 4 14.27 5.79 0.47 o -7 0 4 46.19 76.92 1.94 o -6 0 4 0.78 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