#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/38/2013855.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_2013855_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Hydrogen-bonded chains of rings in 3-iodobenzaldehyde 2,4-dinitrophenylhydrazone and 4-iodobenzaldehyde 2,4-dinitrophenylhydrazone, and a three-dimensional framework in 4-iodobenzaldehyde 4-nitrophenylhydrazone generated by the combination of N---H···O and C---H···O hydrogen bonds with iodo--nitro interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o19 _journal_page_last o23 _journal_volume 60 _journal_year 2004 _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 97.631 _cell_angle_gamma 90.000 _cell_length_a 32.3590 _cell_length_b 4.6293 _cell_length_c 18.4169 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7675 _[local]_cod_data_source_file sk1680IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 570.02 _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 6 0 0 80117.06 73295.34 1609.13 o 8 0 0 17154.67 16836.42 474.25 o 10 0 0 12392.16 12327.86 473.17 o 12 0 0 20698.85 20575.49 600.69 o 14 0 0 18807.77 18558.35 865.68 o 16 0 0 54214.36 57082.13 1585.05 o 18 0 0 99234.22 104975.88 2378.74 o 20 0 0 61395.71 62918.76 1898.86 o 22 0 0 37700.61 40650.95 1427.00 o 24 0 0 31043.46 32911.71 1244.76 o 26 0 0 72796.84 77393.44 2707.93 o 28 0 0 20176.61 20543.64 1116.58 o 30 0 0 1017.98 712.95 475.28 o 32 0 0 873.90 788.53 597.31 o 34 0 0 11578.96 12004.02 1020.81 o 36 0 0 11944.10 10964.82 1358.57 o 38 0 0 7530.69 6924.20 1760.63 o 40 0 0 6831.89 5746.56 1918.36 o 1 1 0 7985.74 7683.04 426.28 o 3 1 0 14360.33 13790.85 427.79 o 5 1 0 134239.19 114237.83 8311.17 o 7 1 0 5080.94 5952.94 552.55 o 9 1 0 39420.48 38093.88 777.92 o 11 1 0 59072.35 58140.77 1007.90 o 13 1 0 32876.71 32105.54 671.81 o 15 1 0 15916.89 16083.01 553.43 o 17 1 0 647.91 477.46 388.67 o 19 1 0 1285.22 1584.42 388.09 o 21 1 0 342.75 952.07 389.26 o 23 1 0 5922.32 5662.16 406.34 o 25 1 0 7432.74 7309.69 475.98 o 27 1 0 15681.94 15646.11 750.08 o 29 1 0 6670.80 6977.34 603.40 o 31 1 0 13541.58 13169.23 751.27 o 33 1 0 77.25 595.15 549.46 o 35 1 0 3915.68 3655.02 778.51 o 37 1 0 1360.05 832.08 941.78 o 39 1 0 1.65 -649.67 1274.49 o 41 1 0 21.36 -1884.26 1884.26 o 0 2 0 2359.94 1909.84 954.92 o 2 2 0 7998.04 7341.87 551.32 o 4 2 0 17447.29 16564.14 462.19 o 6 2 0 240.53 0.00 549.67 o 8 2 0 3639.03 4092.73 476.38 o 10 2 0 17.02 636.61 551.32 o 12 2 0 15.49 238.19 476.38 o 14 2 0 9152.19 9357.11 447.24 o 16 2 0 498.43 569.87 424.75 o 18 2 0 698.21 946.39 474.25 o 20 2 0 7986.95 8049.50 433.61 o 22 2 0 6295.02 5717.97 403.61 o 24 2 0 323.01 799.62 378.07 o 26 2 0 36.81 -291.20 403.35 o 28 2 0 123.47 -173.20 528.05 o 30 2 0 692.46 713.12 548.64 o 32 2 0 1835.20 1056.26 461.12 o 34 2 0 2083.19 1065.49 1211.29 o 36 2 0 123.96 949.23 1094.43 o 38 2 0 1220.24 1778.81 1213.51 o 1 3 0 3125.56 4042.95 950.65 o 3 3 0 22452.18 22764.77 969.74 o 5 3 0 9452.86 8873.78 476.38 o 7 3 0 31527.24 31100.35 1026.37 o 9 3 0 33537.20 33377.40 1219.55 o 11 3 0 17011.62 17683.75 851.04 o 13 3 0 10126.59 9973.38 573.48 o 15 3 0 13846.65 14590.36 473.83 o 17 3 0 4538.21 4767.41 449.03 o 19 3 0 1133.60 472.48 385.78 o 21 3 0 2429.22 1746.33 378.54 o 23 3 0 700.13 633.13 789.29 o 25 3 0 13846.18 16094.92 3012.43 o 27 3 0 15429.13 15906.73 1373.38 o 29 3 0 8468.99 8228.61 1092.78 o 31 3 0 5364.03 5678.26 1379.47 o 33 3 0 4556.11 4842.54 1209.30 o 35 3 0 1734.00 1701.95 1257.08 o 0 4 0 6765.69 10435.88 1901.31 o 2 4 0 10293.45 11001.38 603.40 o 4 4 0 5041.20 5267.93 474.25 o 6 4 0 4301.29 4509.44 526.59 o 8 4 0 10.72 318.31 746.23 o 10 4 0 1110.58 1424.90 474.25 o 12 4 0 1492.80 1425.97 550.09 o 14 4 0 280.69 237.66 475.31 o 16 4 0 4037.07 3720.11 680.54 o 18 4 0 2717.65 1709.47 1150.64 o 20 4 0 6851.24 5946.95 777.35 o 22 4 0 4378.48 4215.10 596.38 o 24 4 0 5266.26 4980.48 886.42 o 26 4 0 1348.63 472.13 1335.38 o 28 4 0 1410.51 1418.52 1335.38 o 30 4 0 23.38 -2.14 1335.38 o 1 5 0 107.97 0.00 1338.40 o 3 5 0 2.25 946.39 1341.40 o 5 5 0 4220.74 3343.84 605.26 o 7 5 0 199.06 -189.96 633.44 o 9 5 0 1640.08 708.46 834.17 o 11 5 0 1043.86 -1.06 773.30 o 13 5 0 175.40 1259.94 1091.13 o 15 5 0 155.13 -946.39 1901.31 o 17 5 0 1652.24 471.06 1338.36 o 19 5 0 6.76 0.00 1884.26 o 21 5 0 102.16 0.00 2830.65 o 0 6 0 6482.18 5686.88 1892.78 o 2 6 0 2018.60 0.00 1579.79 o -41 1 1 3306.72 1884.26 1884.26 o -39 1 1 2062.96 1583.91 1099.33 o -37 1 1 61.30 0.00 952.76 o -35 1 1 59.74 635.66 778.51 o -33 1 1 2711.67 1903.18 491.93 o -31 1 1 3745.93 2966.25 443.83 o -29 1 1 20847.51 20909.04 927.59 o -27 1 1 8322.75 9359.73 719.54 o -25 1 1 24519.59 25271.67 925.32 o -23 1 1 10316.22 9700.43 560.27 o -21 1 1 18381.22 17950.28 671.83 o -19 1 1 17293.47 17339.62 614.30 o -17 1 1 9.22 191.33 494.03 o -15 1 1 10.89 315.46 546.40 o -13 1 1 9101.44 8868.65 357.21 o -11 1 1 51967.23 51509.04 1076.28 o -9 1 1 41960.82 40463.12 777.94 o -7 1 1 57324.79 54723.31 1147.89 o -5 1 1 103172.80 99054.80 1665.13 o -3 1 1 50955.09 47885.64 858.66 o -1 1 1 24725.26 22942.86 429.33 o 1 1 1 12715.95 12287.45 359.52 o 5 1 1 746.60 1432.38 675.23 o 7 1 1 9810.78 8546.21 560.97 o 9 1 1 71573.59 69159.67 1246.54 o 11 1 1 34071.93 33295.79 719.95 o 13 1 1 85672.20 84963.08 1663.36 o 15 1 1 41946.24 42019.93 823.79 o 17 1 1 32030.69 31225.13 755.48 o 19 1 1 4397.13 4755.72 359.53 o 21 1 1 15427.22 15995.96 624.00 o 23 1 1 2538.47 3318.97 380.80 o 25 1 1 510.78 1088.72 360.46 o 27 1 1 8572.46 8126.17 692.12 o 29 1 1 7079.79 7344.35 528.96 o 31 1 1 10377.77 10923.32 784.86 o 33 1 1 13209.51 12986.79 861.97 o 35 1 1 12615.65 11930.11 1141.87 o 37 1 1 2581.36 2237.31 963.58 o 39 1 1 3390.10 315.46 1097.70 o -38 2 1 3438.22 4607.37 1596.86 o -36 2 1 7071.77 4861.71 1211.29 o -34 2 1 8039.36 7540.37 2020.88 o -32 2 1 6154.87 5571.16 694.26 o -30 2 1 3020.11 2213.40 489.15 o -28 2 1 3.56 -528.88 856.05 o -26 2 1 123.65 78.89 403.61 o -24 2 1 7194.63 7800.52 482.19 o -22 2 1 4933.65 5094.42 413.47 o -20 2 1 20216.53 20369.73 715.37 o -18 2 1 26827.11 28991.72 994.68 o -16 2 1 36166.09 37334.95 991.11 o -14 2 1 66127.13 68072.08 1433.58 o -12 2 1 2493.91 2616.56 475.31 o -10 2 1 39253.64 38776.77 967.00 o -8 2 1 2216.03 2715.97 475.31 o -6 2 1 283.60 634.71 549.67 o -4 2 1 9742.33 9604.81 479.58 o -2 2 1 32864.26 30901.84 807.33 o 0 2 1 18536.37 16966.63 388.66 o 2 2 1 84966.45 80612.74 2372.35 o 4 2 1 38216.70 34374.91 1050.96 o 6 2 1 58375.32 58360.04 2136.37 o 8 2 1 44786.14 43408.38 823.42 o 10 2 1 20419.15 18995.31 661.55 o 12 2 1 8751.49 8815.14 447.46 o 14 2 1 7788.93 8167.97 448.13 o 16 2 1 18.98 -1.70 425.51 o 18 2 1 17011.37 17015.29 597.70 o 20 2 1 24672.65 25936.78 781.51 o 22 2 1 22739.28 22723.18 746.42 o 24 2 1 21014.51 22472.29 837.01 o 26 2 1 17006.23 18483.14 781.94 o 28 2 1 10277.85 10010.85 634.70 o 30 2 1 4898.88 4923.66 634.70 o 32 2 1 1267.31 1636.08 811.39 o 34 2 1 83.88 0.00 894.28 o 36 2 1 1000.25 444.95 999.15 o 38 2 1 3746.69 2723.92 1214.41 o -35 3 1 393.73 1889.92 1091.13 o -33 3 1 1463.18 2972.60 1751.07 o -31 3 1 2134.31 0.00 811.46 o -29 3 1 201.09 1419.58 772.72 o -27 3 1 1724.69 1484.55 523.49 o -25 3 1 605.04 2232.97 2456.10 o -23 3 1 113.18 -257.67 412.30 o -21 3 1 10.32 363.28 378.06 o -19 3 1 6.70 0.00 458.20 o -17 3 1 1351.25 790.55 599.09 o -15 3 1 459.50 542.53 526.59 o -13 3 1 1473.44 1766.78 526.77 o -11 3 1 1287.04 2381.22 475.31 o -9 3 1 1580.86 570.89 425.51 o -7 3 1 2491.84 2739.22 426.28 o -5 3 1 4554.73 4761.04 476.38 o -3 3 1 166.04 0.00 672.19 o -1 3 1 4614.72 5107.10 548.03 o 1 3 1 209.56 475.32 672.19 o 3 3 1 149.72 -950.65 950.65 o 5 3 1 755.04 634.71 549.67 o 7 3 1 2441.68 2378.73 475.31 o 9 3 1 12.65 0.00 549.67 o 11 3 1 1879.45 2614.42 475.31 o 13 3 1 463.95 237.66 475.31 o 15 3 1 3118.56 3010.71 461.24 o 17 3 1 1838.76 2168.37 732.11 o 19 3 1 1705.04 1262.20 351.52 o 21 3 1 2729.27 2834.64 401.23 o 23 3 1 12.86 0.78 413.02 o 25 3 1 1994.03 1830.10 950.95 o 27 3 1 0.34 1186.95 837.58 o 29 3 1 52.91 712.17 837.06 o 31 3 1 5.64 2127.60 1381.69 o 33 3 1 1470.97 1893.15 1378.50 o 35 3 1 17.77 -708.18 771.55 o -30 4 1 1614.31 -568.86 1888.52 o -28 4 1 755.53 0.00 1888.52 o -26 4 1 284.90 -477.42 781.92 o -24 4 1 12.17 -237.66 777.35 o -22 4 1 17.68 788.62 598.49 o -20 4 1 101.74 -475.32 777.35 o -18 4 1 4257.53 3154.18 910.53 o -16 4 1 5828.79 4988.09 829.44 o -14 4 1 5243.54 4537.85 600.96 o -12 4 1 2983.79 2682.58 546.40 o -10 4 1 1758.15 815.88 528.04 o -8 4 1 2071.80 1905.09 601.23 o -6 4 1 6.06 473.20 669.20 o -4 4 1 80.47 946.39 669.20 o -2 4 1 3464.83 2847.70 669.20 o 0 4 1 2445.85 2533.81 847.24 o 2 4 1 6078.40 6041.85 529.29 o 4 4 1 3385.87 2806.25 524.96 o 6 4 1 5071.77 4884.40 599.09 o 8 4 1 6821.04 6464.32 526.59 o 10 4 1 2303.86 1765.05 526.59 o 12 4 1 12.28 271.26 526.59 o 14 4 1 766.47 2475.49 4554.18 o 16 4 1 2024.99 1577.08 598.82 o 18 4 1 956.93 2847.70 846.48 o 20 4 1 6010.23 4058.56 852.56 o 22 4 1 2754.09 2134.69 777.35 o 24 4 1 4949.45 3790.44 893.13 o 26 4 1 549.10 0.00 1888.52 o 28 4 1 1157.22 1886.39 1335.38 o 30 4 1 16.93 374.81 1888.52 o -21 5 1 2936.33 3777.04 1884.26 o -19 5 1 1156.21 -633.74 851.78 o -17 5 1 0.08 -714.04 3308.11 o -15 5 1 235.05 633.74 942.13 o -13 5 1 1961.36 2856.15 1406.80 o -11 5 1 3850.61 3315.51 1007.08 o -9 5 1 203.48 1657.75 773.87 o -7 5 1 6261.44 3599.28 778.51 o -5 5 1 6312.56 4527.73 889.63 o -3 5 1 2772.22 2369.17 1419.59 o -1 5 1 4402.98 3315.56 1341.40 o 1 5 1 224.29 946.39 1338.40 o 3 5 1 3.30 630.93 846.48 o 5 5 1 2282.46 1897.03 777.35 o 7 5 1 2913.05 1656.19 772.73 o 9 5 1 1387.46 473.20 772.73 o 11 5 1 4720.53 4792.94 1139.75 o 13 5 1 5747.86 3783.68 1428.11 o 15 5 1 5246.16 3794.09 1892.78 o 17 5 1 481.21 1262.81 1888.52 o 19 5 1 5803.55 3777.04 2830.65 o 21 5 1 736.98 1884.26 1884.26 o 0 6 1 34.07 -566.81 1579.79 o -40 0 2 1163.94 0.00 1331.72 o -38 0 2 7359.00 5284.84 1407.04 o -36 0 2 4316.32 5255.29 1674.89 o -34 0 2 33431.63 35956.39 1900.98 o -32 0 2 21695.02 22600.67 1424.73 o -30 0 2 7866.71 9052.40 950.55 o -28 0 2 5039.83 6152.51 817.42 o -26 0 2 5656.73 5737.55 565.23 o -24 0 2 345.82 1185.59 474.22 o -22 0 2 99.03 711.35 474.22 o -20 0 2 10417.45 10704.38 597.17 o -18 0 2 28400.38 28211.85 947.41 o -16 0 2 97590.44 97475.41 2468.09 o -14 0 2 27003.33 26836.39 1096.03 o -12 0 2 145943.81 144132.67 3418.75 o -10 0 2 17993.12 17021.48 523.63 o -8 0 2 175753.48 169700.77 4357.66 o -4 0 2 20962.87 19959.68 473.14 o 4 0 2 6834.58 7124.67 669.20 o 6 0 2 157510.17 145713.30 3650.71 o 8 0 2 102504.98 95010.65 2011.23 o 10 0 2 89890.16 86289.80 1917.27 o 12 0 2 20304.79 19188.14 605.81 o 14 0 2 19659.09 19061.01 603.67 o 16 0 2 174.96 632.81 548.03 o 18 0 2 26.34 0.00 548.03 o 20 0 2 14732.93 14639.32 658.39 o 22 0 2 38230.81 40598.50 1428.08 o 24 0 2 8642.42 8796.94 528.22 o 26 0 2 23647.04 23702.45 1117.86 o 28 0 2 20470.73 20578.38 1116.07 o 30 0 2 11846.45 12163.19 989.65 o 32 0 2 21400.73 20400.87 1237.40 o 34 0 2 3062.37 3644.10 739.62 o 36 0 2 120.80 -234.39 837.02 o 38 0 2 145.92 -954.92 1909.84 o -41 1 2 93.57 -1884.26 1884.26 o -39 1 2 976.16 953.46 1099.27 o -37 1 2 781.82 1191.23 953.82 o -35 1 2 148.84 -136.33 636.29 o -33 1 2 507.59 951.11 490.75 o -31 1 2 5031.16 4249.22 603.39 o -29 1 2 4415.20 4348.50 483.39 o -27 1 2 4019.76 4204.71 474.78 o -25 1 2 12153.83 12229.12 633.76 o -23 1 2 3041.89 2851.52 385.15 o -21 1 2 12397.40 12431.84 525.65 o -19 1 2 10659.85 10946.10 557.96 o -17 1 2 7785.89 7760.35 357.69 o -15 1 2 3054.92 3633.86 386.94 o -13 1 2 3.55 0.00 669.20 o -11 1 2 8.60 0.00 946.39 o -9 1 2 11286.63 11327.90 387.51 o -7 1 2 35640.39 36442.98 778.51 o -5 1 2 24349.54 23774.93 492.67 o -3 1 2 14503.73 14342.30 420.06 o 1 1 2 35850.14 33903.29 778.47 o 5 1 2 22780.74 22332.00 450.13 o 7 1 2 13865.97 13842.75 389.23 o 9 1 2 11317.03 10498.97 335.71 o 11 1 2 13684.72 14490.59 380.80 o 13 1 2 3994.42 3508.23 388.67 o 15 1 2 2590.97 2380.39 388.67 o 17 1 2 33572.86 35236.54 867.11 o 19 1 2 15606.24 16012.59 602.59 o 21 1 2 4169.76 4557.90 510.38 o 23 1 2 5206.77 5827.50 507.94 o 25 1 2 1900.59 1977.57 381.35 o 27 1 2 881.23 805.63 381.35 o 29 1 2 417.48 79.43 406.43 o 31 1 2 138.08 530.14 528.78 o 33 1 2 1727.48 572.35 448.24 o 35 1 2 8818.02 7383.38 1116.04 o 37 1 2 2351.59 2245.38 1233.09 o 39 1 2 1138.62 -711.52 1213.51 o -38 2 2 1110.49 1580.16 1097.72 o -36 2 2 413.84 -1216.41 1216.41 o -34 2 2 1028.16 1189.65 773.30 o -32 2 2 4130.04 5236.69 669.95 o -30 2 2 1932.93 1473.00 458.08 o -28 2 2 1733.91 1203.88 433.61 o -26 2 2 3190.47 3315.02 402.96 o -24 2 2 824.73 581.58 378.00 o -22 2 2 143.33 238.37 334.22 o -20 2 2 312.28 269.69 356.76 o -18 2 2 756.06 540.09 357.24 o -16 2 2 2903.58 2676.49 357.24 o -14 2 2 5862.29 6397.41 492.51 o -12 2 2 33471.03 36277.18 1242.98 o -10 2 2 1417.43 381.28 426.28 o -8 2 2 6152.30 5307.59 680.54 o -6 2 2 1415.63 1589.60 549.67 o -4 2 2 2149.52 2153.81 477.43 o -2 2 2 1182.34 954.92 954.92 o 0 2 2 54.30 0.00 672.19 o 2 2 2 15904.25 14945.37 420.06 o 4 2 2 9763.25 9490.79 387.51 o 6 2 2 7703.08 7748.20 546.40 o 8 2 2 5876.48 5707.23 425.51 o 10 2 2 7540.73 7876.71 414.60 o 12 2 2 2268.22 2277.70 424.73 o 14 2 2 1677.31 1521.33 424.73 o 16 2 2 5153.90 5279.48 388.67 o 18 2 2 2166.76 2597.43 388.09 o 20 2 2 4048.76 3821.13 447.13 o 22 2 2 6100.77 6301.33 475.58 o 24 2 2 1467.31 1926.81 498.85 o 26 2 2 2282.87 2077.40 498.38 o 28 2 2 1746.05 1777.78 507.48 o 30 2 2 519.54 502.04 697.18 o 32 2 2 0.40 -235.53 772.72 o 34 2 2 81.65 -1182.58 1209.04 o 36 2 2 691.81 1719.01 810.72 o 38 2 2 434.86 1134.46 1262.14 o -35 3 2 1354.89 708.71 1390.40 o -33 3 2 358.70 -314.04 1092.78 o -31 3 2 1576.90 2460.61 856.04 o -29 3 2 905.69 1729.09 596.37 o -27 3 2 12086.54 12515.30 1111.82 o -25 3 2 8048.52 8497.11 1324.43 o -23 3 2 13006.04 13067.66 962.14 o -21 3 2 14491.02 15647.45 715.38 o -19 3 2 15863.54 15222.39 899.22 o -17 3 2 7013.20 7671.30 672.95 o -15 3 2 3497.19 4139.34 388.09 o -13 3 2 73.61 712.98 475.31 o -11 3 2 1380.90 1429.16 476.38 o -9 3 2 19672.44 21459.36 954.90 o -7 3 2 46392.07 47814.09 2499.41 o -5 3 2 16037.21 15273.37 510.55 o -3 3 2 23523.09 23420.31 628.48 o -1 3 2 34420.27 34837.31 817.75 o 1 3 2 11184.01 11264.59 549.70 o 3 3 2 7188.04 7317.69 526.41 o 5 3 2 3958.90 3915.22 474.25 o 7 3 2 4.41 317.35 549.67 o 9 3 2 8465.14 7780.37 537.79 o 11 3 2 5261.30 5382.15 676.85 o 13 3 2 28312.15 29258.29 1194.26 o 15 3 2 19435.29 20231.04 632.18 o 17 3 2 22900.62 23661.60 929.52 o 19 3 2 18358.20 18043.98 738.08 o 21 3 2 1023.81 1742.87 600.42 o 23 3 2 2913.94 3370.81 600.69 o 25 3 2 459.17 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