#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015662.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_2015662_Fobs loop_ _publ_author_name 'Wardell, Solange M. S. V.' 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 3-Nitrophenylacetic acid: a three-dimensional hydrogen-bonded framework structure containing substructures in zero, one and two dimensions ; _journal_coeditor_code SK3059 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o647 _journal_page_last o649 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.216 _cell_angle_gamma 90.000 _cell_length_a 21.9690 _cell_length_b 9.2901 _cell_length_c 7.9642 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7677 _[local]_cod_data_source_file sk3059IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1045 R = 0.05 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.66 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 914.30 840.01 12.67 o 6 0 0 12784.49 11733.14 148.30 o 8 0 0 1475.49 1327.21 21.06 o 10 0 0 699.50 672.36 12.63 o 12 0 0 981.27 912.21 20.30 o 14 0 0 3105.28 3145.55 48.68 o 16 0 0 51.26 52.02 4.93 o 18 0 0 129.85 129.58 6.76 o 20 0 0 12927.25 14242.14 301.25 o 22 0 0 282.92 251.84 20.90 o 24 0 0 224.18 185.08 19.85 o 26 0 0 1.94 15.95 21.01 o 1 1 0 1.66 0.22 0.41 o 5 1 0 9.86 24.05 1.12 o 7 1 0 1477.62 1451.98 16.05 o 9 1 0 53.99 91.07 2.68 o 11 1 0 4419.14 4541.10 43.17 o 13 1 0 103.93 104.15 3.40 o 15 1 0 146.59 152.19 3.98 o 17 1 0 4.92 3.46 2.26 o 19 1 0 273.89 302.54 8.32 o 21 1 0 9.86 14.44 8.75 o 23 1 0 1845.28 2030.79 45.28 o 25 1 0 44.95 49.55 13.19 o 27 1 0 28.12 47.82 14.69 o 0 2 0 3607.79 3262.36 46.64 o 2 2 0 1094.01 957.49 9.15 o 4 2 0 188.21 214.02 3.04 o 6 2 0 3498.98 3342.18 28.73 o 8 2 0 9134.00 9180.83 77.59 o 10 2 0 481.28 471.02 6.27 o 12 2 0 7819.19 8639.00 78.70 o 14 2 0 62.89 62.66 2.78 o 16 2 0 425.43 431.85 8.52 o 18 2 0 23.55 20.81 3.28 o 20 2 0 191.96 197.16 9.82 o 22 2 0 8.14 4.44 10.60 o 24 2 0 113.39 127.50 12.55 o 26 2 0 73.76 55.15 14.88 o 1 3 0 121.06 132.48 2.37 o 3 3 0 2639.34 2511.01 25.22 o 5 3 0 306.74 333.77 4.92 o 7 3 0 1928.66 1809.92 17.85 o 9 3 0 865.71 896.52 9.85 o 11 3 0 1318.43 1505.26 16.54 o 13 3 0 1108.55 1128.54 13.19 o 15 3 0 496.47 522.09 8.59 o 17 3 0 828.07 881.89 14.86 o 19 3 0 21.15 22.50 4.16 o 21 3 0 41.36 30.70 6.78 o 23 3 0 25.94 20.20 8.73 o 25 3 0 31.69 35.50 12.76 o 0 4 0 10526.15 10741.42 131.18 o 2 4 0 859.33 927.00 10.49 o 4 4 0 1374.29 1574.61 15.72 o 6 4 0 45.70 56.97 2.24 o 8 4 0 712.94 788.95 9.99 o 10 4 0 366.09 331.93 5.65 o 12 4 0 110.08 120.25 3.78 o 14 4 0 157.56 143.00 4.31 o 16 4 0 242.13 215.82 6.22 o 18 4 0 181.45 174.82 7.49 o 20 4 0 1105.13 1051.74 23.40 o 22 4 0 52.48 51.06 10.07 o 24 4 0 65.89 50.97 11.72 o 1 5 0 727.15 735.24 10.29 o 3 5 0 253.45 283.61 5.17 o 5 5 0 442.11 425.39 6.05 o 7 5 0 50.37 53.74 2.70 o 9 5 0 7.09 8.14 2.18 o 11 5 0 36.64 28.83 3.36 o 13 5 0 2.55 3.43 3.46 o 15 5 0 272.80 263.11 7.84 o 17 5 0 17.51 19.31 5.10 o 19 5 0 130.30 141.62 8.43 o 21 5 0 24.76 8.70 9.71 o 23 5 0 293.08 276.03 17.12 o 0 6 0 1205.88 1370.12 24.49 o 2 6 0 2155.61 2248.90 22.64 o 4 6 0 572.35 561.36 8.50 o 6 6 0 1846.98 1808.14 18.77 o 8 6 0 3117.13 3174.16 31.62 o 10 6 0 106.06 102.28 5.34 o 12 6 0 2051.46 2098.66 27.30 o 14 6 0 1035.46 1079.11 17.74 o 16 6 0 113.67 103.51 6.66 o 18 6 0 427.01 444.46 14.27 o 20 6 0 61.10 39.80 10.74 o 22 6 0 29.35 23.87 11.94 o 1 7 0 39.57 44.40 3.78 o 3 7 0 162.20 161.77 4.23 o 5 7 0 128.65 135.22 4.86 o 7 7 0 1396.78 1433.66 18.54 o 9 7 0 728.57 709.00 13.05 o 11 7 0 1087.19 1143.51 17.38 o 13 7 0 684.73 731.59 13.65 o 15 7 0 46.63 42.74 7.15 o 17 7 0 174.36 158.06 9.11 o 19 7 0 69.92 70.07 8.56 o 21 7 0 2.34 12.75 11.15 o 0 8 0 67.78 47.60 8.20 o 2 8 0 696.70 671.75 15.93 o 4 8 0 72.13 45.15 6.14 o 6 8 0 18.18 18.94 4.02 o 8 8 0 103.48 103.04 6.05 o 10 8 0 86.24 99.92 7.02 o 12 8 0 251.10 251.72 10.30 o 14 8 0 82.75 89.25 8.49 o 16 8 0 132.71 131.99 10.61 o 18 8 0 70.52 72.49 9.44 o 20 8 0 29.83 36.28 11.22 o 1 9 0 636.10 591.14 15.57 o 3 9 0 16.06 17.74 6.00 o 5 9 0 50.09 55.45 5.76 o 7 9 0 14.71 8.84 6.21 o 9 9 0 123.17 107.95 8.47 o 11 9 0 542.86 569.96 20.06 o 13 9 0 1.06 2.87 5.91 o 15 9 0 97.80 101.69 8.84 o 17 9 0 34.81 29.33 10.38 o 0 10 0 1323.83 1427.26 44.30 o 2 10 0 65.11 54.78 8.59 o 4 10 0 173.54 139.60 9.34 o 6 10 0 35.50 26.41 7.77 o 8 10 0 37.56 43.37 7.95 o 10 10 0 0.19 -5.74 7.79 o 12 10 0 276.44 281.64 13.23 o 14 10 0 28.24 31.98 8.61 o 1 11 0 1.71 -3.97 10.02 o 3 11 0 0.04 3.04 8.36 o 5 11 0 2.62 -5.17 7.44 o 7 11 0 12.29 2.23 9.94 o 9 11 0 0.16 -5.24 9.20 o 11 11 0 6.57 -9.70 10.86 o 0 12 0 0.95 -19.67 29.12 o 2 12 0 44.61 21.20 11.68 o -27 1 1 0.62 5.08 13.30 o -25 1 1 0.14 7.41 11.25 o -23 1 1 36.76 22.37 10.59 o -21 1 1 524.71 525.29 10.90 o -19 1 1 68.41 68.83 4.69 o -17 1 1 552.75 547.63 8.98 o -15 1 1 312.75 344.96 6.33 o -13 1 1 1301.10 1228.55 13.96 o -11 1 1 113.78 92.37 2.94 o -9 1 1 6223.91 6472.46 57.74 o -7 1 1 249.86 272.38 3.72 o -5 1 1 217.21 173.40 2.84 o -3 1 1 4435.86 4041.32 36.72 o -1 1 1 1004.21 870.82 10.56 o 1 1 1 3412.47 3048.69 38.26 o 3 1 1 17703.96 16365.08 139.17 o 5 1 1 1267.36 1090.62 11.14 o 7 1 1 4510.37 4162.92 42.23 o 9 1 1 0.76 1.65 1.64 o 11 1 1 1100.23 1097.14 13.94 o 13 1 1 447.47 441.48 7.54 o 15 1 1 637.69 611.64 13.52 o 17 1 1 643.66 674.04 17.45 o 19 1 1 6.12 11.54 9.58 o 21 1 1 76.53 72.24 12.91 o 23 1 1 656.97 681.20 26.29 o 25 1 1 0.78 -1.36 13.12 o -26 2 1 268.95 293.49 16.67 o -24 2 1 14.96 13.99 9.62 o -22 2 1 618.64 661.13 16.63 o -20 2 1 12.34 14.12 4.14 o -18 2 1 100.70 104.94 4.96 o -16 2 1 878.78 923.79 13.68 o -14 2 1 61.59 62.15 3.17 o -12 2 1 251.52 265.71 5.24 o -10 2 1 3941.64 4027.46 37.89 o -8 2 1 1098.05 1212.11 12.56 o -6 2 1 4069.63 3917.09 36.03 o -4 2 1 1939.97 1647.52 16.99 o -2 2 1 9492.14 8541.84 78.82 o 0 2 1 1193.21 1121.55 11.03 o 2 2 1 10.76 11.93 0.88 o 4 2 1 9285.15 8853.32 68.08 o 6 2 1 1239.41 1219.95 11.49 o 8 2 1 85.61 87.74 2.20 o 10 2 1 2245.74 2330.41 23.29 o 12 2 1 201.35 181.77 3.81 o 14 2 1 320.52 322.32 6.68 o 16 2 1 201.74 166.70 6.68 o 18 2 1 404.25 385.99 9.60 o 20 2 1 143.20 147.18 19.90 o 22 2 1 0.14 -0.81 8.80 o 24 2 1 347.62 355.14 18.23 o 26 2 1 28.29 29.28 37.07 o -27 3 1 33.39 -2.90 16.41 o -25 3 1 48.93 47.62 10.83 o -23 3 1 226.51 197.18 17.36 o -21 3 1 99.46 117.40 6.87 o -19 3 1 23.44 23.86 4.24 o -17 3 1 130.83 141.06 6.19 o -15 3 1 125.26 131.14 4.18 o -13 3 1 65.98 44.92 2.51 o -11 3 1 2089.77 2039.43 20.61 o -9 3 1 3299.19 3326.61 32.32 o -7 3 1 3386.43 3476.67 30.60 o -5 3 1 1655.44 1572.53 15.84 o -3 3 1 560.98 532.55 6.69 o -1 3 1 680.77 641.77 7.83 o 1 3 1 377.57 439.92 4.91 o 3 3 1 1486.40 1569.05 15.75 o 5 3 1 861.46 909.82 8.81 o 7 3 1 287.56 232.12 3.71 o 9 3 1 228.76 230.84 3.90 o 11 3 1 875.24 1000.73 11.72 o 13 3 1 240.32 220.81 4.98 o 15 3 1 1.41 -0.09 2.42 o 17 3 1 20.77 21.24 4.73 o 19 3 1 3.14 6.21 6.92 o 21 3 1 6.56 10.04 9.77 o 23 3 1 1.26 9.10 11.56 o 25 3 1 26.62 14.82 17.52 o -26 4 1 19.13 9.98 10.70 o -24 4 1 455.22 414.84 19.14 o -22 4 1 9.12 6.11 8.75 o -20 4 1 131.52 139.11 7.39 o -18 4 1 237.87 199.78 6.55 o -16 4 1 26.16 35.12 4.17 o -14 4 1 300.35 280.42 5.92 o -12 4 1 75.70 68.68 3.21 o -10 4 1 244.05 250.53 5.21 o -8 4 1 561.22 498.19 6.87 o -6 4 1 336.66 340.35 5.15 o -4 4 1 7041.32 7385.18 64.86 o -2 4 1 288.72 347.72 5.10 o 0 4 1 1669.74 1546.63 14.76 o 2 4 1 2331.88 2179.53 20.75 o 4 4 1 37.41 36.70 2.11 o 6 4 1 2938.06 3096.88 30.33 o 8 4 1 54.97 51.21 2.44 o 10 4 1 744.33 754.56 10.45 o 12 4 1 38.58 30.94 2.65 o 14 4 1 0.91 2.97 3.09 o 16 4 1 62.94 46.18 4.16 o 18 4 1 176.71 132.20 9.16 o 20 4 1 18.11 17.70 9.10 o 22 4 1 11.60 16.34 10.21 o 24 4 1 11.78 11.31 11.42 o -25 5 1 59.92 38.79 11.96 o -23 5 1 143.04 133.63 13.34 o -21 5 1 310.63 301.60 12.72 o -19 5 1 13.20 15.30 5.48 o -17 5 1 446.70 420.69 9.19 o -15 5 1 24.68 27.35 3.84 o -13 5 1 619.16 623.05 10.44 o -11 5 1 18.23 11.07 2.93 o -9 5 1 135.64 136.61 3.92 o -7 5 1 91.28 97.77 3.32 o -5 5 1 1.22 -0.06 2.01 o -3 5 1 1072.91 1125.46 13.39 o -1 5 1 11837.80 12749.26 105.13 o 1 5 1 246.03 288.53 4.80 o 3 5 1 1247.98 1364.04 14.71 o 5 5 1 1841.32 1894.72 18.08 o 7 5 1 3379.83 3266.24 30.14 o 9 5 1 0.32 -0.22 2.20 o 11 5 1 376.82 378.17 7.76 o 13 5 1 439.09 425.63 11.12 o 15 5 1 0.96 7.71 3.62 o 17 5 1 49.16 48.35 5.17 o 19 5 1 1396.95 1467.12 33.99 o 21 5 1 86.85 66.53 10.57 o 23 5 1 163.67 116.37 11.94 o -24 6 1 280.14 254.63 15.92 o -22 6 1 12.57 -0.47 11.70 o -20 6 1 22.69 19.71 7.80 o -18 6 1 434.85 441.83 14.70 o -16 6 1 1681.63 1688.79 30.26 o -14 6 1 228.53 214.42 7.61 o -12 6 1 4400.72 4566.91 53.91 o -10 6 1 296.27 297.62 6.41 o -8 6 1 116.54 130.91 4.11 o -6 6 1 412.29 424.52 7.26 o -4 6 1 754.63 836.35 10.44 o -2 6 1 710.99 751.57 10.60 o 0 6 1 101.38 95.25 3.74 o 2 6 1 817.67 817.28 10.61 o 4 6 1 1790.39 1873.77 20.12 o 6 6 1 0.00 2.33 2.42 o 8 6 1 1902.08 1937.36 23.07 o 10 6 1 2448.58 2431.83 27.05 o 12 6 1 322.12 328.66 7.64 o 14 6 1 60.00 56.22 4.83 o 16 6 1 16.39 19.27 5.16 o 18 6 1 0.17 -2.35 7.27 o 20 6 1 44.87 47.28 9.70 o 22 6 1 3.57 -12.44 12.44 o -21 7 1 6.02 15.45 12.88 o -19 7 1 144.26 141.97 10.47 o -17 7 1 6.91 1.17 7.56 o -15 7 1 329.81 346.79 11.97 o -13 7 1 4785.43 5169.03 78.80 o -11 7 1 2642.68 2795.46 39.02 o -9 7 1 2752.82 2793.91 34.69 o -7 7 1 1645.48 1671.72 23.18 o -5 7 1 144.44 150.10 5.64 o -3 7 1 295.16 330.75 7.13 o -1 7 1 295.96 288.98 6.24 o 1 7 1 563.98 572.32 9.84 o 3 7 1 115.14 140.75 4.66 o 5 7 1 47.90 49.43 3.05 o 7 7 1 9018.54 9391.03 101.59 o 9 7 1 2366.85 2481.08 29.69 o 11 7 1 3679.80 3813.62 46.58 o 13 7 1 518.87 544.86 12.90 o 15 7 1 34.17 33.18 6.56 o 17 7 1 171.29 168.45 10.22 o 19 7 1 205.67 219.26 13.19 o 21 7 1 249.87 235.91 14.26 o -20 8 1 332.63 324.93 14.95 o -18 8 1 282.77 280.45 12.90 o -16 8 1 381.13 377.95 13.97 o -14 8 1 84.19 77.95 7.15 o -12 8 1 1739.36 1865.88 29.73 o -10 8 1 649.81 647.64 14.36 o -8 8 1 834.32 820.66 14.24 o -6 8 1 19.15 24.32 4.17 o -4 8 1 1568.78 1396.09 25.81 o -2 8 1 320.29 250.79 9.55 o 0 8 1 9.42 6.80 7.57 o 2 8 1 19.79 9.76 4.44 o 4 8 1 269.97 274.72 7.47 o 6 8 1 134.59 137.64 5.01 o 8 8 1 357.35 353.93 9.87 o 10 8 1 101.90 107.01 6.33 o 12 8 1 360.07 371.62 13.33 o 14 8 1 119.96 114.72 8.10 o 16 8 1 127.14 125.72 10.71 o 18 8 1 141.63 174.01 14.48 o -17 9 1 21.90 20.62 8.66 o -15 9 1 325.39 355.55 16.31 o -13 9 1 202.00 203.70 10.68 o -11 9 1 19.72 21.75 7.04 o -9 9 1 858.91 924.21 23.84 o -7 9 1 64.75 54.65 6.71 o -5 9 1 512.92 417.43 13.39 o -3 9 1 115.49 101.49 7.63 o -1 9 1 1980.49 1615.24 33.83 o 1 9 1 281.93 252.22 10.69 o 3 9 1 6.87 14.64 6.02 o 5 9 1 1022.01 984.11 19.79 o 7 9 1 34.45 42.62 5.89 o 9 9 1 51.02 42.40 7.83 o 11 9 1 414.59 424.23 18.25 o 13 9 1 122.85 106.26 11.40 o 15 9 1 229.02 190.57 14.29 o 17 9 1 21.63 25.38 13.28 o -16 10 1 0.27 32.46 23.81 o -14 10 1 2.94 -9.16 10.26 o -12 10 1 279.24 349.49 15.75 o -10 10 1 89.45 94.36 10.52 o -8 10 1 0.79 1.74 7.13 o -6 10 1 158.38 136.00 10.17 o -4 10 1 469.09 392.63 21.66 o -2 10 1 0.87 2.13 8.46 o 0 10 1 60.63 59.31 8.63 o 2 10 1 75.18 75.79 8.12 o 4 10 1 40.91 31.16 7.28 o 6 10 1 243.20 281.49 11.33 o 8 10 1 311.04 333.72 16.97 o 10 10 1 77.48 83.31 9.74 o 12 10 1 0.04 14.65 10.87 o 14 10 1 32.45 4.27 10.20 o -11 11 1 72.69 65.82 10.57 o -9 11 1 729.11 806.02 25.33 o -7 11 1 99.73 108.00 10.11 o -5 11 1 4.44 6.54 8.88 o -3 11 1 43.85 33.58 10.26 o -1 11 1 4.59 -5.95 8.77 o 1 11 1 8.65 -3.72 8.34 o 3 11 1 356.05 371.70 17.06 o 5 11 1 0.89 -8.50 8.50 o 7 11 1 337.34 434.97 21.14 o 9 11 1 293.18 316.99 15.74 o -2 12 1 175.15 168.41 18.77 o 0 12 1 44.98 77.85 14.40 o -28 0 2 1417.45 1478.08 64.59 o -26 0 2 2188.15 2376.95 81.66 o -24 0 2 61.90 76.55 11.33 o -22 0 2 2.49 -1.44 8.47 o -20 0 2 87.09 69.69 8.05 o -18 0 2 3660.77 3803.08 57.95 o -16 0 2 0.46 0.10 3.52 o -14 0 2 17.33 19.21 3.27 o -12 0 2 40.12 36.67 4.24 o -10 0 2 347.49 469.82 8.17 o -8 0 2 10947.97 10092.77 130.31 o -4 0 2 18531.85 17080.24 197.90 o -2 0 2 12765.77 11664.83 136.95 o 0 0 2 3793.76 3485.22 48.21 o 2 0 2 31208.08 29616.44 471.08 o 4 0 2 8523.30 7559.68 83.46 o 6 0 2 374.27 374.71 7.51 o 8 0 2 1.34 6.78 3.14 o 10 0 2 1039.41 1056.39 18.75 o 12 0 2 305.98 284.60 8.43 o 14 0 2 7816.51 7899.88 139.60 o 16 0 2 1541.71 1638.18 34.73 o 18 0 2 3190.94 3335.85 63.16 o 20 0 2 316.83 305.37 18.79 o 22 0 2 666.73 705.06 34.03 o 24 0 2 275.46 263.98 29.43 o -27 1 2 202.27 233.97 18.46 o -25 1 2 2292.90 2548.71 54.55 o -23 1 2 673.89 727.45 17.27 o -21 1 2 321.30 340.85 8.70 o -19 1 2 1903.12 1949.40 25.47 o -17 1 2 1441.31 1480.22 18.06 o -15 1 2 834.09 869.97 11.05 o -13 1 2 1849.66 1917.52 19.56 o -11 1 2 1887.18 1869.62 18.57 o -9 1 2 142.99 100.92 2.49 o -7 1 2 4219.01 4000.23 35.85 o -3 1 2 15144.07 14424.07 130.14 o -1 1 2 729.35 751.74 8.24 o 1 1 2 22258.56 20192.72 147.83 o 3 1 2 9973.35 9459.50 68.77 o 5 1 2 7.72 34.35 1.46 o 7 1 2 1114.42 1207.72 11.83 o 9 1 2 1323.57 1164.69 13.94 o 11 1 2 220.62 210.35 5.59 o 13 1 2 4.78 2.89 4.15 o 15 1 2 2013.13 2107.36 37.74 o 17 1 2 1874.47 1923.18 36.07 o 19 1 2 127.12 119.73 10.12 o 21 1 2 98.45 103.46 12.42 o 23 1 2 39.95 42.30 14.04 o 25 1 2 4.76 11.51 13.92 o -28 2 2 71.74 54.38 16.28 o -26 2 2 1.66 6.09 12.12 o -24 2 2 29.79 15.15 9.34 o -22 2 2 15.76 16.35 5.64 o -20 2 2 235.24 238.14 8.30 o -18 2 2 659.10 701.35 13.93 o -16 2 2 512.14 526.00 9.91 o -14 2 2 1072.90 1168.44 14.51 o -12 2 2 3688.14 3764.56 34.22 o -10 2 2 98.94 133.10 3.06 o -8 2 2 608.58 569.29 7.73 o -6 2 2 3719.32 3508.11 32.94 o -4 2 2 649.13 577.15 6.82 o -2 2 2 1842.16 1893.61 17.84 o 0 2 2 313.90 328.84 4.04 o 2 2 2 20.79 9.82 1.05 o 4 2 2 531.38 551.15 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