#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200485.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_2200485_Fobs loop_ _publ_author_name 'Wang, Ruihu' 'Hong, Maochun' 'Liang, Yucang' 'Cao, Rong' _publ_section_title ; Tris(\m-1,4-benzenedicarboxylate)tetrakis(dimethyl sulfoxide)di-\m~3~-hydroxo-tetrazinc dihydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m277 _journal_page_last m279 _journal_volume 57 _journal_year 2001 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.4988 _cell_length_b 17.1659 _cell_length_c 18.1536 _exptl_crystal_F_000 2312.00 _reflns_d_resolution_high 0.8395 _[local]_cod_data_source_file na6080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zn in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 486.03 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, 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 2 0 0 43622.72 43762.47 1555.94 o 4 0 0 6870.26 7110.38 348.14 o 6 0 0 6439.08 8561.13 427.26 o 8 0 0 11957.31 10649.06 537.61 o 10 0 0 52519.59 57315.81 2191.83 o 12 0 0 589.90 602.03 241.60 o 14 0 0 3307.80 3114.34 354.93 o 16 0 0 354.43 -150.50 244.77 o 2 1 0 9245.98 8621.54 260.96 o 4 1 0 7958.82 7870.20 293.07 o 6 1 0 28220.06 28290.74 780.87 o 8 1 0 3780.33 3709.67 212.47 o 10 1 0 300.27 150.84 128.72 o 12 1 0 51.56 148.20 128.79 o 14 1 0 2453.87 2470.11 253.14 o 16 1 0 91.62 -47.91 149.45 o 0 2 0 236220.75 224462.59 7732.62 o 2 2 0 680.83 530.02 97.45 o 4 2 0 3043.59 2538.36 194.16 o 6 2 0 463.80 379.49 107.34 o 8 2 0 16617.71 18252.75 568.48 o 10 2 0 22565.77 21006.38 668.16 o 12 2 0 1573.65 1608.12 189.39 o 14 2 0 1130.81 1040.61 207.47 o 16 2 0 1033.28 913.59 296.27 o 2 3 0 15.88 211.50 90.30 o 4 3 0 24443.20 21775.47 604.22 o 6 3 0 160190.42 161289.13 3341.04 o 8 3 0 16057.02 17442.40 780.47 o 10 3 0 1.92 45.83 160.01 o 12 3 0 1109.33 865.18 466.19 o 14 3 0 7654.53 7376.45 389.36 o 16 3 0 3098.72 3400.02 412.36 o 0 4 0 27617.54 24180.46 904.81 o 2 4 0 777.59 1180.41 143.39 o 4 4 0 877.59 1509.95 160.82 o 6 4 0 3784.32 3447.19 180.77 o 8 4 0 391.72 -49.07 267.36 o 10 4 0 3544.76 4001.29 423.09 o 12 4 0 335.10 657.15 163.99 o 14 4 0 1045.08 855.64 209.53 o 16 4 0 1104.12 1432.28 607.58 o 2 5 0 67.53 141.00 107.73 o 4 5 0 22957.45 19323.94 793.45 o 8 5 0 17885.67 17312.94 440.93 o 10 5 0 1371.73 954.70 154.53 o 12 5 0 162.90 385.37 159.63 o 14 5 0 12270.40 13349.44 554.84 o 16 5 0 3797.72 3512.61 483.67 o 0 6 0 22395.28 21989.14 865.20 o 2 6 0 1109.68 1111.50 156.86 o 4 6 0 24.83 236.05 124.36 o 6 6 0 6702.98 7008.01 410.56 o 8 6 0 9645.08 8750.36 499.39 o 10 6 0 8487.03 8276.90 365.01 o 12 6 0 98.26 20.96 172.29 o 14 6 0 35.43 14.83 537.45 o 16 6 0 42.16 -126.23 288.73 o 2 7 0 8654.67 9992.50 473.34 o 4 7 0 7590.85 7824.68 421.71 o 6 7 0 9398.72 9062.45 485.94 o 8 7 0 3396.51 3151.79 308.21 o 10 7 0 2239.23 1753.19 269.36 o 12 7 0 583.56 466.57 199.62 o 14 7 0 710.30 1042.46 279.63 o 16 7 0 740.25 689.16 310.52 o 0 8 0 125884.19 119239.32 4233.68 o 2 8 0 28.24 230.51 132.28 o 6 8 0 5081.92 5963.00 396.21 o 8 8 0 4836.96 6148.81 432.64 o 10 8 0 45267.03 43024.78 1740.12 o 12 8 0 170.23 -171.10 171.10 o 14 8 0 550.44 -86.34 240.81 o 2 9 0 4945.69 4878.76 229.85 o 4 9 0 3.87 -107.73 128.32 o 6 9 0 350.19 363.59 191.70 o 8 9 0 7305.97 7634.01 504.02 o 10 9 0 20.48 223.38 187.73 o 12 9 0 564.70 324.78 240.02 o 14 9 0 1694.95 1927.37 332.72 o 0 10 0 84407.45 91437.66 3307.45 o 2 10 0 4591.69 5654.80 263.30 o 4 10 0 704.51 565.60 190.91 o 6 10 0 178.14 61.79 170.31 o 8 10 0 5889.39 5567.40 429.48 o 10 10 0 25358.87 23968.40 1102.56 o 12 10 0 2271.83 1979.72 351.74 o 14 10 0 1354.42 594.92 277.26 o 2 11 0 5829.95 6486.25 291.30 o 4 11 0 28382.16 31313.95 1301.61 o 6 11 0 29234.35 26939.74 1172.12 o 8 11 0 264.75 -30.10 168.72 o 10 11 0 2560.13 2320.42 318.47 o 12 11 0 57.13 213.08 217.04 o 14 11 0 3271.00 3123.77 416.71 o 0 12 0 44897.39 46854.11 1819.53 o 2 12 0 306.32 606.43 332.30 o 4 12 0 6998.68 6798.63 463.60 o 6 12 0 667.65 1055.14 259.83 o 8 12 0 33.66 4.75 186.94 o 10 12 0 3947.29 3662.69 400.10 o 12 12 0 947.87 895.13 298.64 o 2 13 0 406.27 72.57 143.29 o 4 13 0 36206.30 37972.24 1101.83 o 8 13 0 95.64 67.33 202.78 o 10 13 0 52.82 -54.66 216.25 o 12 13 0 487.31 -14.26 255.07 o 0 14 0 3726.00 3090.74 366.83 o 2 14 0 3439.62 4087.68 272.84 o 4 14 0 3774.32 4369.02 278.66 o 6 14 0 563.01 377.06 247.94 o 8 14 0 1619.23 1281.75 270.13 o 10 14 0 725.68 682.83 301.81 o 12 14 0 1266.78 1220.72 336.67 o 2 15 0 5262.99 5123.19 532.85 o 4 15 0 4442.32 4434.13 331.18 o 6 15 0 6033.49 6178.84 496.81 o 8 15 0 2896.05 3168.92 384.23 o 10 15 0 0.95 264.57 312.09 o 0 16 0 8205.88 8393.75 565.02 o 2 16 0 1496.43 1293.64 419.86 o 4 16 0 3.75 87.48 203.31 o 6 16 0 36.28 134.42 242.78 o 8 16 0 7273.07 6969.82 549.92 o 10 16 0 9166.37 9532.23 709.23 o 2 17 0 4528.04 4040.90 479.34 o 4 17 0 175.95 -10.19 315.27 o 6 17 0 1329.96 1186.56 249.15 o 8 17 0 325.40 234.47 283.58 o 0 18 0 11057.57 11843.66 740.23 o 2 18 0 27.17 238.03 192.68 o 4 18 0 288.82 175.96 199.40 o 6 18 0 1928.82 2957.19 985.08 o 8 18 0 39.02 609.93 278.83 o 2 19 0 1337.64 1874.99 283.20 o 4 19 0 3211.71 3082.17 290.00 o 6 19 0 869.09 504.60 323.20 o 0 20 0 9699.02 8572.77 635.55 o 2 20 0 34.23 405.06 222.07 o 1 1 1 142489.58 145602.59 2562.48 o 2 1 1 9999.10 10358.37 231.40 o 3 1 1 2079.72 1942.68 66.18 o 4 1 1 836.68 869.95 55.81 o 5 1 1 6071.38 6124.96 141.59 o 6 1 1 49531.93 50886.00 846.74 o 7 1 1 624.60 650.23 100.28 o 8 1 1 11531.28 12493.62 301.32 o 9 1 1 27282.98 27466.21 570.51 o 10 1 1 254.52 315.70 85.16 o 11 1 1 7081.28 7302.01 274.48 o 12 1 1 351.96 234.19 99.26 o 13 1 1 3386.80 3806.56 220.01 o 14 1 1 1702.72 1736.79 161.43 o 15 1 1 509.56 482.94 136.37 o 16 1 1 1002.59 1025.19 253.41 o 17 1 1 111.92 420.24 156.75 o 0 2 1 17854.73 18911.35 690.38 o 1 2 1 99.77 -22.42 46.74 o 2 2 1 37068.38 38158.23 792.83 o 3 2 1 6383.93 5875.08 229.01 o 4 2 1 1312.39 1161.29 66.30 o 5 2 1 37056.04 37176.29 627.34 o 6 2 1 11100.02 11577.51 234.50 o 7 2 1 299.11 18.83 67.00 o 8 2 1 1.15 8.48 61.24 o 9 2 1 170.57 246.71 102.33 o 10 2 1 6728.39 6908.22 225.78 o 11 2 1 4.09 164.56 92.14 o 12 2 1 42.83 99.85 104.50 o 13 2 1 1036.11 1095.77 131.58 o 14 2 1 156.88 291.77 174.36 o 15 2 1 4522.59 4984.22 245.05 o 16 2 1 82.13 -182.13 182.13 o 17 2 1 216.63 74.92 149.55 o 1 3 1 56.41 57.54 88.32 o 2 3 1 5.06 12.70 170.70 o 3 3 1 541.92 609.85 86.85 o 4 3 1 3317.53 3345.10 111.55 o 5 3 1 29.48 201.83 45.91 o 6 3 1 14320.40 14261.12 279.63 o 7 3 1 931.28 939.29 67.70 o 8 3 1 481.51 392.82 147.65 o 9 3 1 9491.45 10020.06 270.67 o 10 3 1 535.83 529.18 106.79 o 11 3 1 962.02 879.75 118.92 o 12 3 1 2683.77 2567.80 165.89 o 13 3 1 1099.35 994.30 137.32 o 14 3 1 2573.50 2621.56 174.32 o 15 3 1 95.79 -108.23 108.23 o 16 3 1 395.90 116.26 220.78 o 17 3 1 5.76 -82.70 194.59 o 0 4 1 118138.91 112567.90 2780.88 o 1 4 1 10047.34 11450.05 338.62 o 2 4 1 46620.65 42811.29 1104.09 o 3 4 1 2291.22 2936.66 146.77 o 4 4 1 5939.98 6414.88 243.74 o 5 4 1 99936.09 93429.64 1667.59 o 6 4 1 251.51 267.45 53.48 o 7 4 1 3094.93 3202.63 121.69 o 8 4 1 1555.63 1429.90 97.55 o 9 4 1 3088.70 2760.78 136.53 o 10 4 1 9610.41 10037.37 280.31 o 11 4 1 7.91 -92.58 92.58 o 12 4 1 1020.38 904.77 160.22 o 13 4 1 4540.35 4203.14 202.85 o 14 4 1 674.31 695.96 129.18 o 15 4 1 12816.91 13440.29 395.06 o 16 4 1 353.38 169.59 132.98 o 1 5 1 784.48 788.90 73.29 o 2 5 1 962.09 1020.67 142.60 o 3 5 1 5849.10 5824.90 226.73 o 4 5 1 11.96 -18.92 63.24 o 5 5 1 96.12 106.87 83.70 o 6 5 1 69.44 6.43 75.55 o 7 5 1 5972.84 7014.59 223.01 o 8 5 1 163.57 249.04 61.87 o 9 5 1 4074.83 3601.73 164.43 o 10 5 1 143.05 37.46 81.38 o 11 5 1 457.79 528.20 123.03 o 12 5 1 64.46 171.30 99.52 o 13 5 1 48.55 264.91 118.19 o 14 5 1 808.82 804.77 159.84 o 15 5 1 7.44 100.46 116.60 o 16 5 1 8.19 -32.38 286.61 o 0 6 1 18340.12 15556.02 635.23 o 1 6 1 138.37 506.60 67.94 o 2 6 1 6503.77 4992.29 396.77 o 3 6 1 516.97 439.25 88.50 o 4 6 1 10.76 76.63 75.46 o 5 6 1 28581.43 25283.33 725.45 o 6 6 1 48.09 -35.57 96.24 o 7 6 1 1768.22 1296.77 139.62 o 8 6 1 404.51 589.40 88.54 o 9 6 1 564.27 306.26 105.11 o 10 6 1 6952.50 6457.07 225.05 o 11 6 1 2339.77 2538.75 160.44 o 12 6 1 3750.11 3152.66 176.68 o 13 6 1 4631.08 4439.99 213.79 o 14 6 1 2665.84 2267.77 183.75 o 15 6 1 7776.98 7645.79 297.03 o 16 6 1 34.25 -124.91 152.86 o 1 7 1 17032.70 15830.32 385.43 o 2 7 1 23.17 -13.22 69.05 o 3 7 1 18621.86 17828.79 749.18 o 4 7 1 3132.18 3019.38 178.56 o 5 7 1 14.46 24.27 84.67 o 6 7 1 573.55 432.67 112.58 o 7 7 1 499.82 585.05 138.88 o 8 7 1 6985.74 6528.09 333.64 o 9 7 1 8285.98 7751.22 347.32 o 10 7 1 162.16 52.19 129.38 o 11 7 1 8049.76 7625.69 688.66 o 12 7 1 424.19 192.13 138.83 o 13 7 1 1192.50 745.79 497.08 o 14 7 1 1529.31 2085.37 429.76 o 15 7 1 740.58 1028.75 234.97 o 16 7 1 301.41 244.53 396.46 o 0 8 1 11339.33 11742.60 386.41 o 1 8 1 10242.19 11921.91 277.31 o 2 8 1 1737.22 1596.09 112.56 o 3 8 1 6490.04 6102.02 261.41 o 4 8 1 16.73 97.86 172.68 o 5 8 1 23564.21 25725.37 754.38 o 6 8 1 921.53 797.14 196.46 o 7 8 1 50.91 152.96 156.05 o 8 8 1 4509.39 4319.93 597.83 o 9 8 1 12.14 -85.66 107.14 o 10 8 1 1101.01 1198.29 186.28 o 11 8 1 223.65 466.16 164.38 o 12 8 1 81.47 273.61 152.34 o 13 8 1 124.64 127.39 143.79 o 14 8 1 283.40 227.92 170.53 o 15 8 1 791.08 1139.80 224.51 o 1 9 1 42380.65 41871.90 798.10 o 2 9 1 4860.20 5033.52 192.64 o 3 9 1 961.64 1081.32 181.81 o 4 9 1 6136.54 7212.60 429.54 o 5 9 1 1018.38 846.82 147.93 o 6 9 1 4050.07 4120.13 245.28 o 7 9 1 1242.04 1504.75 181.77 o 8 9 1 6744.15 5713.61 438.23 o 9 9 1 13655.95 12839.42 524.81 o 10 9 1 16.37 79.07 190.90 o 11 9 1 7816.85 7396.11 371.82 o 12 9 1 193.80 239.46 162.71 o 13 9 1 5638.63 5751.51 361.55 o 14 9 1 1107.70 1022.50 210.04 o 15 9 1 208.68 645.27 210.59 o 0 10 1 28929.38 28880.28 825.85 o 1 10 1 1023.81 957.63 101.92 o 2 10 1 9404.97 11002.83 280.31 o 3 10 1 352.77 515.10 122.05 o 4 10 1 1245.71 1008.46 210.72 o 5 10 1 11757.61 12084.39 495.09 o 6 10 1 122.67 62.72 116.05 o 7 10 1 2674.72 2859.72 221.48 o 8 10 1 468.92 582.02 164.65 o 9 10 1 1810.82 1550.26 192.98 o 10 10 1 363.58 201.31 140.05 o 11 10 1 311.00 435.08 158.91 o 12 10 1 165.49 334.68 203.58 o 13 10 1 1106.52 1274.37 224.45 o 14 10 1 20.04 -149.08 149.08 o 15 10 1 59.34 53.97 609.93 o 1 11 1 13272.81 13565.12 410.33 o 2 11 1 1186.57 1167.60 114.99 o 3 11 1 4153.26 4430.16 201.66 o 4 11 1 3650.86 3660.33 318.91 o 5 11 1 1711.27 1264.69 168.96 o 6 11 1 1677.45 1798.55 197.17 o 7 11 1 150.35 -88.28 200.41 o 8 11 1 3869.31 4585.69 284.32 o 9 11 1 2446.31 2451.36 240.72 o 10 11 1 85.35 -111.80 239.22 o 11 11 1 1812.34 1655.85 209.98 o 12 11 1 110.69 292.41 166.68 o 13 11 1 4651.05 5056.37 509.44 o 14 11 1 280.94 224.81 546.96 o 0 12 1 14110.83 13161.04 467.81 o 1 12 1 19.13 -43.12 88.15 o 2 12 1 168.04 99.01 98.67 o 3 12 1 5032.71 5430.41 205.25 o 4 12 1 762.54 718.95 130.76 o 5 12 1 46101.24 44680.57 1475.95 o 6 12 1 2773.72 2605.52 230.52 o 7 12 1 1080.33 1029.05 291.52 o 8 12 1 600.51 460.51 151.67 o 9 12 1 2002.82 1873.38 354.51 o 10 12 1 1804.36 1584.38 324.01 o 11 12 1 22.87 58.18 171.89 o 12 12 1 16.17 -84.04 157.71 o 13 12 1 2475.29 2525.55 409.57 o 1 13 1 42.37 198.39 99.10 o 2 13 1 1179.81 1405.34 139.38 o 3 13 1 1685.56 1870.25 229.37 o 4 13 1 547.43 747.90 137.62 o 5 13 1 579.21 448.75 311.31 o 6 13 1 1043.78 986.24 270.52 o 7 13 1 1234.23 1323.67 239.63 o 8 13 1 2509.95 2440.19 234.37 o 9 13 1 37.13 224.80 173.87 o 10 13 1 0.67 119.25 166.31 o 11 13 1 5.54 72.90 214.27 o 12 13 1 7.33 209.26 175.59 o 13 13 1 1586.75 1841.04 405.59 o 0 14 1 5364.92 6015.62 318.03 o 1 14 1 122.55 195.76 101.33 o 2 14 1 95.85 291.05 155.51 o 3 14 1 2947.26 2566.92 170.73 o 4 14 1 394.44 10.32 96.36 o 5 14 1 18067.80 18892.40 525.17 o 6 14 1 188.90 94.62 240.01 o 7 14 1 556.67 402.26 251.50 o 8 14 1 171.46 132.16 338.63 o 9 14 1 434.22 479.96 179.52 o 10 14 1 3251.43 3112.54 288.13 o 11 14 1 18.72 114.85 175.91 o 12 14 1 161.15 18.61 189.32 o 1 15 1 8549.95 8545.05 300.27 o 2 15 1 101.77 125.29 110.66 o 3 15 1 110.74 71.77 135.69 o 4 15 1 237.01 367.81 238.39 o 5 15 1 473.87 430.59 128.05 o 6 15 1 13.34 214.35 143.41 o 7 15 1 765.87 226.21 162.51 o 8 15 1 125.29 -133.85 133.85 o 9 15 1 3272.50 3218.88 383.44 o 10 15 1 1.15 56.76 288.73 o 11 15 1 2583.34 3104.48 385.41 o 0 16 1 8979.32 9797.64 433.44 o 1 16 1 4653.28 4663.91 211.63 o 2 16 1 159.10 266.55 117.42 o 3 16 1 695.80 557.17 259.00 o 4 16 1 3015.70 2499.64 201.83 o 5 16 1 10301.39 10113.96 319.15 o 6 16 1 453.02 369.37 148.41 o 7 16 1 1.97 -96.96 163.88 o 8 16 1 32.79 -116.05 116.05 o 9 16 1 286.31 710.50 203.24 o 10 16 1 1395.38 1266.68 241.60 o 1 17 1 3891.22 4126.99 238.89 o 2 17 1 108.64 -10.45 177.22 o 3 17 1 192.23 -16.02 113.14 o 4 17 1 1866.43 1723.71 174.19 o 5 17 1 19.88 130.63 154.01 o 6 17 1 1042.88 1261.56 199.14 o 7 17 1 601.86 369.95 207.25 o 8 17 1 41.04 106.18 343.38 o 9 17 1 6167.75 6292.77 394.91 o 0 18 1 60.61 -58.84 253.87 o 1 18 1 38.19 -112.00 112.00 o 2 18 1 516.38 503.18 151.87 o 3 18 1 813.46 644.85 144.57 o 4 18 1 22.87 -117.59 117.59 o 5 18 1 215.91 202.67 164.79 o 6 18 1 82.98 -142.76 142.76 o 7 18 1 247.53 202.08 171.39 o 8 18 1 280.37 -179.21 183.47 o 1 19 1 5602.82 6182.91 271.21 o 2 19 1 930.61 950.10 161.06 o 3 19 1 1374.74 1369.82 200.94 o 4 19 1 1195.63 822.82 286.85 o 5 19 1 222.28 303.09 170.35 o 6 19 1 715.42 889.44 649.72 o 0 20 1 308.74 22.20 186.16 o 1 20 1 16.50 275.03 138.92 o 2 20 1 90.18 446.59 185.20 o 3 20 1 3438.29 3460.37 277.95 o 0 0 2 137698.59 139192.86 5238.14 o 1 0 2 23241.56 23331.91 440.43 o 2 0 2 79.93 94.01 32.70 o 3 0 2 17266.16 17962.29 355.94 o 4 0 2 3191.00 2905.92 101.46 o 5 0 2 113174.50 113966.34 2075.35 o 6 0 2 4211.64 4406.98 124.96 o 7 0 2 2732.42 1732.85 320.27 o 8 0 2 22745.53 22626.94 674.21 o 9 0 2 3468.71 3176.59 205.88 o 10 0 2 13839.33 14363.58 503.05 o 11 0 2 374.85 546.25 264.18 o 12 0 2 1619.26 1557.92 268.16 o 13 0 2 106.95 371.81 150.47 o 14 0 2 1677.19 1329.57 224.40 o 15 0 2 9132.96 9396.67 565.42 o 16 0 2 167.28 358.30 261.00 o 17 0 2 700.65 497.33 250.32 o 1 1 2 18710.91 19123.99 305.28 o 2 1 2 41167.67 41341.38 577.18 o 3 1 2 6207.10 7042.28 124.14 o 4 1 2 8178.38 8497.55 146.81 o 5 1 2 1871.46 1917.89 63.31 o 6 1 2 30.46 -25.23 75.32 o 7 1 2 319.74 377.88 46.98 o 8 1 2 87.49 -20.43 65.37 o 9 1 2 5383.46 5099.10 181.40 o 10 1 2 949.52 702.14 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