#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/54/2215492.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_2215492_Fobs loop_ _publ_author_name 'Yao, Hua-Gang' 'Ji, Min' 'Zou, Long-Jiang' 'An, Yong-Lin' _publ_section_title ; catena-Poly[\m~2~-oxalato-\k^4^O,O':O'',O'''-bis(pyridine-\kN)zinc(II)] ; _journal_coeditor_code GW2024 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2535 _journal_volume 63 _journal_year 2007 _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 94.402 _cell_angle_gamma 90.000 _cell_length_a 9.4780 _cell_length_b 9.2118 _cell_length_c 15.0863 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7713 _[local]_cod_data_source_file gw2024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.69 _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 1432.39 1706.16 122.43 o 4 0 0 1158.19 1039.73 58.92 o 6 0 0 2310.67 2099.36 62.41 o 8 0 0 1988.83 1860.70 111.16 o 10 0 0 1899.90 2012.09 76.74 o 12 0 0 654.61 714.97 85.27 o 1 1 0 38.71 39.63 2.07 o 2 1 0 44.60 26.98 4.56 o 3 1 0 1649.92 1711.23 63.14 o 4 1 0 129.42 85.90 5.75 o 5 1 0 1259.19 1240.72 47.19 o 6 1 0 141.30 144.86 9.22 o 7 1 0 1.25 -0.73 6.04 o 8 1 0 41.43 34.71 10.33 o 9 1 0 60.35 69.98 13.30 o 10 1 0 7.45 0.03 13.49 o 11 1 0 3.50 10.02 15.62 o 12 1 0 12.13 35.68 29.42 o 0 2 0 7625.19 7474.15 421.20 o 1 2 0 1246.30 1347.41 36.59 o 2 2 0 13363.35 14001.59 588.13 o 3 2 0 3093.27 2974.07 123.73 o 4 2 0 1742.48 1773.63 55.46 o 5 2 0 12404.02 12495.63 438.78 o 6 2 0 441.24 445.64 22.01 o 7 2 0 4336.67 4624.42 141.10 o 8 2 0 104.85 108.36 12.83 o 9 2 0 415.08 440.67 23.20 o 10 2 0 110.00 124.45 16.79 o 11 2 0 920.87 1067.08 44.34 o 12 2 0 152.35 140.28 37.03 o 1 3 0 65.22 73.82 5.00 o 2 3 0 234.49 220.42 7.61 o 3 3 0 44.15 29.79 4.69 o 4 3 0 2.54 -3.30 4.04 o 5 3 0 110.74 121.84 8.54 o 6 3 0 84.90 87.96 11.01 o 7 3 0 51.28 46.56 9.95 o 8 3 0 1.32 2.87 7.56 o 9 3 0 3.75 11.54 10.48 o 10 3 0 25.44 14.02 12.66 o 11 3 0 5.03 4.80 24.97 o 0 4 0 1936.14 1918.06 138.38 o 1 4 0 1283.46 1315.35 42.54 o 2 4 0 3503.14 3424.83 118.55 o 3 4 0 617.02 629.03 23.42 o 4 4 0 4259.17 4570.40 202.57 o 5 4 0 1882.22 2071.04 81.23 o 6 4 0 4938.98 5118.41 174.92 o 7 4 0 762.81 764.50 34.81 o 8 4 0 151.01 156.84 15.39 o 9 4 0 928.85 906.07 37.05 o 10 4 0 548.04 595.08 47.28 o 11 4 0 77.68 81.85 44.23 o 1 5 0 4.57 -2.65 3.95 o 2 5 0 4.40 5.52 3.85 o 3 5 0 28.28 42.72 5.75 o 4 5 0 5.23 6.78 5.69 o 5 5 0 9.92 5.61 7.80 o 6 5 0 29.56 27.56 9.28 o 7 5 0 19.69 24.84 10.39 o 8 5 0 2.06 -3.10 9.91 o 9 5 0 64.96 69.38 17.49 o 10 5 0 33.60 18.52 17.62 o 11 5 0 5.97 -8.66 37.62 o 0 6 0 8145.18 7915.39 192.63 o 1 6 0 4454.98 4051.61 90.77 o 2 6 0 1786.08 1738.00 60.51 o 3 6 0 449.79 413.84 26.83 o 4 6 0 1311.09 1372.85 69.90 o 5 6 0 291.06 279.71 27.70 o 6 6 0 1053.74 1071.64 48.25 o 7 6 0 40.30 45.44 12.12 o 8 6 0 563.58 616.33 31.63 o 9 6 0 389.42 337.35 24.13 o 10 6 0 458.84 443.41 45.29 o 1 7 0 71.48 73.62 9.32 o 2 7 0 4.62 1.96 7.87 o 3 7 0 33.51 24.97 9.73 o 4 7 0 0.17 1.33 8.91 o 5 7 0 1.44 -2.75 8.45 o 6 7 0 0.78 -2.47 9.48 o 7 7 0 16.36 19.64 11.69 o 8 7 0 34.33 36.30 14.36 o 9 7 0 0.16 -3.51 14.47 o 0 8 0 307.95 299.02 22.69 o 1 8 0 1612.85 1493.12 37.86 o 2 8 0 13.89 23.77 10.54 o 3 8 0 760.08 675.16 28.66 o 4 8 0 31.55 33.52 12.14 o 5 8 0 1251.48 1201.05 48.59 o 6 8 0 522.20 458.57 33.67 o 7 8 0 514.09 519.79 37.01 o 8 8 0 28.26 32.24 24.01 o 9 8 0 67.02 16.19 36.02 o 1 9 0 49.01 40.54 13.74 o 2 9 0 3.69 -3.54 10.11 o 3 9 0 18.29 12.72 11.82 o 4 9 0 4.60 -0.42 11.54 o 5 9 0 5.18 -12.36 14.90 o 6 9 0 1.69 2.07 16.06 o 7 9 0 0.80 -28.73 28.73 o 8 9 0 5.77 4.33 36.02 o 0 10 0 677.01 771.20 107.50 o 1 10 0 0.74 -4.83 12.03 o 2 10 0 253.49 263.39 24.13 o 3 10 0 0.40 -5.64 12.64 o 4 10 0 870.15 831.85 37.03 o 5 10 0 37.65 62.24 38.53 o 6 10 0 484.45 502.71 67.94 o 1 11 0 13.08 15.16 17.96 o 2 11 0 1.99 -14.99 19.60 o 3 11 0 9.00 12.10 21.12 o 4 11 0 0.59 -13.22 28.04 o -11 0 1 0.01 8.80 21.28 o -9 0 1 5.44 1.90 11.49 o -7 0 1 272.76 305.98 22.90 o -5 0 1 88.44 103.74 7.86 o -3 0 1 6545.12 6981.13 155.19 o -1 0 1 103.31 64.98 6.38 o 1 0 1 14.70 7.70 2.11 o 3 0 1 3.13 3.29 3.15 o 5 0 1 1097.02 1142.24 30.41 o 7 0 1 5.18 35.34 18.24 o 9 0 1 47.29 30.94 18.41 o 11 0 1 18.64 21.38 21.81 o -12 1 1 47.13 40.46 28.92 o -11 1 1 1058.17 1181.60 45.91 o -10 1 1 1058.34 1037.34 39.24 o -9 1 1 468.34 483.31 23.92 o -8 1 1 1082.12 1137.21 37.28 o -7 1 1 569.41 538.56 15.86 o -6 1 1 622.00 586.37 13.23 o -5 1 1 7510.64 7717.42 203.63 o -4 1 1 4060.67 4009.05 76.81 o -3 1 1 12061.13 11855.55 197.46 o -2 1 1 2064.85 2171.10 57.43 o -1 1 1 32375.98 30350.72 455.22 o 0 1 1 9630.70 9631.76 342.66 o 1 1 1 19786.71 19659.22 496.57 o 2 1 1 11190.78 11076.53 337.37 o 3 1 1 19.19 39.38 3.49 o 4 1 1 624.12 554.78 27.58 o 5 1 1 1843.84 1712.43 57.64 o 6 1 1 2754.93 2695.72 83.53 o 7 1 1 1700.64 1661.11 53.82 o 8 1 1 1793.32 1867.53 58.68 o 9 1 1 704.44 749.29 29.01 o 10 1 1 107.34 109.16 18.79 o 11 1 1 995.63 1098.42 44.95 o 12 1 1 148.19 184.07 39.52 o -12 2 1 0.27 -17.13 25.25 o -11 2 1 23.39 28.07 16.21 o -10 2 1 0.02 -0.76 11.05 o -9 2 1 0.09 -5.02 9.84 o -8 2 1 23.27 20.84 9.27 o -7 2 1 117.36 111.02 11.22 o -6 2 1 15.86 20.51 6.08 o -5 2 1 195.95 189.97 10.60 o -4 2 1 723.94 625.11 16.55 o -3 2 1 509.23 440.05 11.22 o -2 2 1 1.97 6.73 2.06 o -1 2 1 0.74 1.06 1.61 o 0 2 1 482.74 461.20 12.22 o 1 2 1 32.45 43.86 3.53 o 2 2 1 54.31 60.06 3.82 o 3 2 1 109.92 100.72 6.09 o 4 2 1 17.41 17.05 4.77 o 5 2 1 22.61 27.15 5.43 o 6 2 1 38.31 43.17 6.77 o 7 2 1 126.85 144.07 11.84 o 8 2 1 22.15 16.79 9.45 o 9 2 1 0.22 -0.26 9.84 o 10 2 1 3.75 2.53 13.41 o 11 2 1 2.49 12.18 16.43 o 12 2 1 0.25 0.46 40.13 o -11 3 1 255.81 202.84 33.85 o -10 3 1 538.66 569.04 28.11 o -9 3 1 13.86 16.74 11.25 o -8 3 1 1010.79 1026.40 40.16 o -7 3 1 379.15 349.77 18.63 o -6 3 1 8584.09 8242.99 225.06 o -5 3 1 1542.70 1709.43 51.36 o -4 3 1 4577.10 4405.92 142.29 o -3 3 1 260.05 212.85 10.27 o -2 3 1 321.60 205.25 8.19 o -1 3 1 5.55 6.39 2.96 o 0 3 1 2406.79 2115.90 42.17 o 1 3 1 1254.61 1430.66 51.51 o 2 3 1 8820.25 8972.46 296.62 o 3 3 1 143.90 157.77 9.32 o 4 3 1 10159.25 10504.71 407.78 o 5 3 1 1035.75 1057.72 26.34 o 6 3 1 7241.45 7158.58 220.20 o 7 3 1 689.40 665.42 32.24 o 8 3 1 362.24 358.75 16.80 o 9 3 1 1.14 -2.42 9.89 o 10 3 1 796.90 919.74 39.07 o 11 3 1 138.67 151.37 34.17 o -11 4 1 0.30 -3.42 21.41 o -10 4 1 10.24 0.34 14.82 o -9 4 1 3.27 2.80 12.03 o -8 4 1 35.19 23.49 10.46 o -7 4 1 29.96 33.39 9.75 o -6 4 1 24.90 17.11 6.79 o -5 4 1 12.92 6.38 5.06 o -4 4 1 3.84 -1.45 3.95 o -3 4 1 2.60 5.51 3.70 o -2 4 1 29.69 17.38 3.81 o -1 4 1 0.01 -0.39 2.95 o 0 4 1 212.85 261.00 6.91 o 1 4 1 193.08 203.91 8.17 o 2 4 1 2.67 -0.20 3.01 o 3 4 1 115.14 120.92 6.59 o 4 4 1 141.43 154.16 12.19 o 5 4 1 9.97 12.03 5.58 o 6 4 1 4.10 -1.46 6.13 o 7 4 1 9.43 4.45 7.39 o 8 4 1 3.27 -0.98 9.11 o 9 4 1 4.89 7.63 12.29 o 10 4 1 20.76 31.88 17.98 o 11 4 1 34.00 91.65 43.32 o -11 5 1 456.56 395.33 66.57 o -10 5 1 48.53 51.62 19.98 o -9 5 1 1483.40 1488.47 62.49 o -8 5 1 216.11 199.71 17.83 o -7 5 1 896.23 936.77 30.22 o -6 5 1 56.59 50.08 9.32 o -5 5 1 5032.67 4976.95 140.41 o -4 5 1 263.61 236.00 12.70 o -3 5 1 1362.04 1320.50 51.79 o -2 5 1 3.91 22.08 4.61 o -1 5 1 10365.53 10357.52 341.78 o 0 5 1 46.04 66.44 4.58 o 1 5 1 7606.68 7721.30 333.37 o 2 5 1 86.43 147.31 9.17 o 3 5 1 1048.78 1016.19 49.02 o 4 5 1 3.18 0.29 5.89 o 5 5 1 5380.45 5336.90 293.61 o 6 5 1 224.95 221.20 15.88 o 7 5 1 1065.70 1043.54 38.73 o 8 5 1 161.97 154.17 16.26 o 9 5 1 677.94 724.62 35.01 o 10 5 1 11.50 17.62 18.36 o 11 5 1 324.31 360.68 65.89 o -10 6 1 9.28 13.30 23.71 o -9 6 1 3.66 -1.48 12.32 o -8 6 1 19.70 28.68 14.08 o -7 6 1 11.95 8.37 10.27 o -6 6 1 32.15 38.75 10.84 o -5 6 1 28.65 20.00 8.23 o -4 6 1 12.05 10.34 6.99 o -3 6 1 6.51 4.49 5.41 o -2 6 1 16.10 17.00 5.82 o -1 6 1 2.21 -5.31 5.31 o 0 6 1 96.78 89.17 8.82 o 1 6 1 60.96 52.23 7.83 o 2 6 1 17.80 16.94 5.91 o 3 6 1 0.69 1.04 5.59 o 4 6 1 0.21 -4.43 6.26 o 5 6 1 23.93 24.83 8.61 o 6 6 1 0.63 6.60 8.76 o 7 6 1 9.44 -2.78 9.90 o 8 6 1 88.44 91.40 17.81 o 9 6 1 60.33 53.36 14.97 o 10 6 1 8.62 26.75 24.70 o -9 7 1 0.63 5.11 15.05 o -8 7 1 312.73 360.16 24.23 o -7 7 1 123.14 129.07 16.28 o -6 7 1 738.04 753.79 30.41 o -5 7 1 99.65 85.44 11.56 o -4 7 1 1276.85 1180.99 37.25 o -3 7 1 1243.18 1183.35 33.86 o -2 7 1 2898.14 2751.36 74.21 o -1 7 1 72.66 65.25 8.99 o 0 7 1 5688.29 5412.66 100.97 o 1 7 1 494.07 494.06 18.20 o 2 7 1 1747.04 1707.55 58.60 o 3 7 1 737.04 661.18 31.03 o 4 7 1 13.61 9.42 10.99 o 5 7 1 83.48 76.22 13.22 o 6 7 1 2150.40 2203.69 122.07 o 7 7 1 61.22 54.08 13.28 o 8 7 1 600.72 680.20 35.03 o 9 7 1 5.81 7.37 15.02 o -9 8 1 0.31 19.15 35.79 o -8 8 1 1.44 31.46 35.34 o -7 8 1 0.34 -7.26 14.88 o -6 8 1 4.94 -7.19 13.22 o -5 8 1 25.90 23.13 13.24 o -4 8 1 0.31 3.46 11.16 o -3 8 1 19.44 20.26 10.97 o -2 8 1 0.45 2.73 8.64 o -1 8 1 58.26 57.02 10.06 o 0 8 1 19.63 13.63 7.87 o 1 8 1 11.81 6.12 7.68 o 2 8 1 17.48 16.72 10.22 o 3 8 1 19.73 12.20 13.25 o 4 8 1 0.26 1.24 9.82 o 5 8 1 12.43 19.00 14.41 o 6 8 1 0.47 -4.63 13.36 o 7 8 1 0.87 -10.76 14.35 o 8 8 1 10.75 3.07 20.85 o 9 8 1 7.23 36.02 39.44 o -8 9 1 44.98 31.01 40.13 o -7 9 1 330.06 254.43 56.08 o -6 9 1 173.46 178.49 27.30 o -5 9 1 953.10 902.80 39.31 o -4 9 1 562.23 554.46 30.95 o -3 9 1 223.45 231.74 20.25 o -2 9 1 111.12 121.10 17.59 o -1 9 1 84.48 94.27 16.13 o 0 9 1 304.21 313.13 18.02 o 1 9 1 834.62 891.52 56.44 o 2 9 1 79.87 84.04 14.95 o 3 9 1 798.18 768.47 63.34 o 4 9 1 1144.27 1033.46 53.14 o 5 9 1 778.66 728.54 39.34 o 6 9 1 34.88 11.70 18.11 o 7 9 1 477.28 412.43 64.52 o -6 10 1 0.29 8.21 33.51 o -5 10 1 4.73 1.72 20.03 o -4 10 1 19.04 8.06 14.78 o -3 10 1 17.22 20.96 14.79 o -2 10 1 17.91 15.66 13.49 o -1 10 1 6.78 10.31 13.17 o 0 10 1 11.83 0.28 12.80 o 1 10 1 8.21 4.00 12.54 o 2 10 1 10.90 11.15 12.65 o 3 10 1 12.90 8.05 12.46 o 4 10 1 0.58 13.30 16.20 o 5 10 1 0.41 -22.11 28.27 o 6 10 1 0.95 28.27 36.71 o -4 11 1 312.70 250.79 53.35 o -3 11 1 180.02 167.89 31.54 o -2 11 1 10.66 3.30 16.50 o -1 11 1 262.10 311.38 31.97 o 0 11 1 405.01 563.36 72.04 o 1 11 1 289.63 284.64 37.25 o 2 11 1 39.99 35.86 23.28 o 3 11 1 179.21 164.16 28.54 o 4 11 1 192.85 113.68 35.91 o -12 0 2 399.37 450.05 68.85 o -10 0 2 2400.94 2183.99 133.67 o -8 0 2 1193.85 1265.03 41.92 o -6 0 2 1649.01 1502.19 26.69 o -4 0 2 16913.35 17086.58 197.48 o -2 0 2 31419.03 31112.83 443.52 o 0 0 2 20723.28 22612.06 1873.42 o 2 0 2 3009.03 2955.44 265.58 o 4 0 2 1033.80 913.78 36.99 o 6 0 2 5168.76 5012.36 210.04 o 8 0 2 5033.18 5287.13 107.67 o 10 0 2 706.71 760.04 52.67 o 12 0 2 516.32 489.26 71.36 o -12 1 2 2.13 10.24 26.39 o -11 1 2 4.11 -0.17 12.88 o -10 1 2 5.38 7.04 11.16 o -9 1 2 0.46 -4.29 8.33 o -8 1 2 10.42 5.37 7.34 o -7 1 2 98.38 95.53 8.75 o -6 1 2 180.96 155.76 8.28 o -5 1 2 578.12 642.04 16.74 o -4 1 2 493.82 463.97 11.21 o -3 1 2 774.24 807.82 16.37 o -2 1 2 266.83 325.57 8.83 o -1 1 2 183.27 167.36 6.12 o 0 1 2 611.13 488.05 18.00 o 1 1 2 799.71 751.44 12.74 o 2 1 2 43.63 29.26 3.17 o 3 1 2 71.00 75.47 4.01 o 4 1 2 72.02 71.58 5.26 o 5 1 2 101.65 99.98 7.02 o 6 1 2 71.59 74.85 6.93 o 7 1 2 57.86 54.93 7.68 o 8 1 2 1.28 1.17 8.73 o 9 1 2 0.36 -4.42 12.11 o 10 1 2 11.27 9.52 14.83 o 11 1 2 0.11 -7.29 14.91 o 12 1 2 0.28 2.94 27.10 o -12 2 2 86.62 103.87 33.69 o -11 2 2 867.64 871.68 35.60 o -10 2 2 3.29 6.58 11.04 o -9 2 2 1548.61 1495.66 34.65 o -8 2 2 22.87 21.29 8.46 o -7 2 2 2695.07 2624.94 78.59 o -6 2 2 2777.44 2677.19 79.53 o -5 2 2 4672.22 4259.98 119.55 o -4 2 2 4462.89 4444.62 114.79 o -3 2 2 4461.86 4217.33 72.76 o -2 2 2 183.69 228.12 6.50 o -1 2 2 1899.63 1821.85 26.08 o 0 2 2 146.56 192.79 8.47 o 1 2 2 38015.47 38460.23 934.34 o 2 2 2 3015.56 3507.30 81.52 o 3 2 2 7498.22 7928.79 219.04 o 4 2 2 9.94 11.11 3.42 o 5 2 2 6360.17 6260.84 198.32 o 6 2 2 340.42 374.52 12.77 o 7 2 2 3723.94 3949.58 120.45 o 8 2 2 19.64 25.24 10.33 o 9 2 2 239.68 282.85 23.27 o 10 2 2 393.25 423.19 29.12 o 11 2 2 904.63 1053.14 56.78 o -11 3 2 6.40 32.98 22.79 o -10 3 2 3.57 -5.16 11.30 o -9 3 2 9.34 9.75 10.39 o -8 3 2 61.97 54.47 9.64 o -7 3 2 117.21 112.15 11.19 o -6 3 2 1.16 -5.17 5.83 o -5 3 2 26.11 26.03 5.52 o -4 3 2 293.31 321.41 10.39 o -3 3 2 63.92 41.92 3.97 o -2 3 2 0.78 5.24 2.53 o -1 3 2 49.56 39.99 3.35 o 0 3 2 560.33 649.26 14.97 o 1 3 2 924.02 1018.83 43.61 o 2 3 2 597.10 554.89 18.44 o 3 3 2 249.21 257.60 10.31 o 4 3 2 96.70 102.38 6.07 o 5 3 2 3.97 0.28 4.93 o 6 3 2 41.31 31.67 7.61 o 7 3 2 28.47 30.89 8.34 o 8 3 2 0.06 2.37 7.29 o 9 3 2 36.74 32.78 12.45 o 10 3 2 14.59 22.27 16.29 o 11 3 2 3.94 15.39 26.02 o -11 4 2 173.11 139.70 31.00 o -10 4 2 600.33 621.72 58.63 o -9 4 2 1255.71 1219.52 49.13 o -8 4 2 214.29 237.54 20.49 o -7 4 2 267.34 248.19 15.34 o -6 4 2 4868.06 5026.16 157.66 o -5 4 2 2143.32 2137.04 65.49 o -4 4 2 6329.33 6633.03 219.55 o -3 4 2 16.14 34.78 5.01 o -2 4 2 116.62 177.72 9.05 o -1 4 2 2718.94 2663.95 53.02 o 0 4 2 5033.80 4710.78 116.22 o 1 4 2 4296.15 4559.71 133.69 o 2 4 2 7666.95 8041.58 314.96 o 3 4 2 2288.71 2291.99 69.34 o 4 4 2 3000.72 2879.10 118.88 o 5 4 2 2454.85 2561.69 99.48 o 6 4 2 2727.81 2908.18 104.84 o 7 4 2 1404.51 1398.82 49.16 o 8 4 2 56.91 61.91 12.52 o 9 4 2 308.26 302.59 23.83 o 10 4 2 394.07 401.32 41.91 o 11 4 2 20.64 12.77 40.81 o -11 5 2 0.51 -29.41 33.51 o -10 5 2 15.65 -4.82 16.39 o 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