#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219100.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_2219100_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Kia, Reza' _publ_section_title ; {4,4'-Dimethoxy-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}nickel(II) hemihydrate ; _journal_coeditor_code LH2663 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1081 _journal_page_last m1082 _journal_volume 64 _journal_year 2008 _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 101.323 _cell_angle_gamma 90.000 _cell_length_a 29.1721 _cell_length_b 7.3032 _cell_length_c 17.2833 _exptl_crystal_F_000 1768.00 _reflns_d_resolution_high 0.7068 _cod_data_source_file lh2663Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIOM_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 500.42 _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 2 0 0 143140.28 -6.02 6.02 o 4 0 0 15899.67 18353.58 364.60 o 6 0 0 5529.45 6231.80 139.97 o 8 0 0 46516.63 51199.66 1116.64 o 10 0 0 6355.87 6519.28 157.25 o 12 0 0 21280.51 24633.30 507.50 o 14 0 0 5781.79 6008.26 184.46 o 16 0 0 3133.00 3727.33 143.67 o 18 0 0 1023.15 1295.15 132.45 o 20 0 0 212.77 152.69 40.70 o 22 0 0 356.36 411.83 86.42 o 24 0 0 3079.89 3686.01 332.76 o 26 0 0 3207.50 3754.49 211.94 o 28 0 0 4844.28 4762.38 421.29 o 30 0 0 26.43 72.59 86.36 o 32 0 0 2489.75 2468.88 297.73 o 34 0 0 845.83 1199.41 249.57 o 36 0 0 3185.55 3759.70 380.92 o 38 0 0 1304.71 1309.15 279.12 o 40 0 0 4094.67 4215.60 422.52 o 1 1 0 1521.99 1395.64 24.31 o 3 1 0 478.63 508.42 13.95 o 5 1 0 14.22 -9.96 9.96 o 7 1 0 6478.10 7091.51 121.04 o 9 1 0 2825.52 3187.05 57.52 o 11 1 0 105.15 88.32 20.29 o 13 1 0 12841.94 16557.98 261.00 o 15 1 0 3124.58 3578.47 83.86 o 17 1 0 9582.96 11811.91 225.06 o 19 1 0 1364.78 1741.35 74.90 o 21 1 0 64.03 47.17 44.08 o 23 1 0 241.24 342.44 48.91 o 25 1 0 157.93 314.25 65.96 o 27 1 0 1348.15 1068.05 129.19 o 29 1 0 4358.72 4572.06 207.06 o 31 1 0 68.55 -21.86 76.24 o 33 1 0 1030.21 1375.91 221.88 o 35 1 0 384.05 306.76 133.82 o 37 1 0 165.80 176.62 139.40 o 39 1 0 86.40 245.62 186.22 o 0 2 0 21397.14 22905.22 329.85 o 2 2 0 247908.86 261659.63 2528.98 o 4 2 0 173537.52 182925.13 1825.06 o 6 2 0 35056.32 35955.50 410.81 o 8 2 0 5670.08 5583.34 81.16 o 10 2 0 23968.79 24141.90 321.82 o 12 2 0 1413.07 1317.74 35.96 o 14 2 0 888.26 960.37 29.60 o 16 2 0 4535.26 4623.53 81.52 o 18 2 0 34.30 58.20 20.18 o 20 2 0 86.92 68.14 26.87 o 22 2 0 4241.51 4157.98 103.86 o 24 2 0 516.46 571.57 50.71 o 26 2 0 1263.75 1395.34 83.25 o 28 2 0 858.73 1131.75 92.54 o 30 2 0 5946.19 6609.92 316.60 o 32 2 0 981.83 1224.62 164.03 o 34 2 0 1418.18 1604.72 240.13 o 36 2 0 1134.43 1313.10 203.05 o 38 2 0 1868.38 2109.85 321.54 o 1 3 0 3931.69 4068.53 75.84 o 3 3 0 3998.19 4067.08 60.21 o 5 3 0 252.50 281.79 16.98 o 7 3 0 1864.51 2015.61 41.24 o 9 3 0 19.42 -10.71 15.89 o 11 3 0 775.15 962.16 32.87 o 13 3 0 198.77 201.73 20.99 o 15 3 0 251.97 292.90 23.55 o 17 3 0 3.70 -3.65 20.43 o 19 3 0 4200.38 4606.69 105.60 o 21 3 0 4227.15 4260.71 103.93 o 23 3 0 43.07 27.69 39.35 o 25 3 0 4.09 43.18 34.57 o 27 3 0 1581.81 1451.02 89.39 o 29 3 0 604.49 732.34 110.24 o 31 3 0 4197.70 3834.73 294.31 o 33 3 0 2256.47 2169.78 295.27 o 35 3 0 1101.86 874.32 233.42 o 37 3 0 343.96 342.61 200.86 o 0 4 0 3570.47 3210.72 195.32 o 2 4 0 39.75 154.79 30.60 o 4 4 0 10388.66 10429.91 130.57 o 6 4 0 75125.85 75583.33 776.56 o 8 4 0 32019.27 31927.82 389.78 o 10 4 0 546.64 391.78 29.88 o 12 4 0 3179.99 2941.12 68.51 o 14 4 0 1279.13 1232.96 49.45 o 16 4 0 518.41 545.33 45.44 o 18 4 0 69.59 110.19 35.35 o 20 4 0 2375.17 2028.66 85.30 o 22 4 0 12.14 85.92 41.26 o 24 4 0 1554.49 1445.24 101.21 o 26 4 0 1391.19 1305.60 134.74 o 28 4 0 1164.78 1233.66 129.13 o 30 4 0 429.69 432.92 187.18 o 32 4 0 2507.98 2001.76 291.44 o 34 4 0 3182.68 1952.50 298.55 o 36 4 0 71.58 94.14 175.68 o 1 5 0 4245.64 3790.45 81.91 o 3 5 0 4347.34 4230.37 86.91 o 5 5 0 11885.08 11693.55 175.16 o 7 5 0 23.32 32.72 23.42 o 9 5 0 3993.92 3687.51 110.14 o 11 5 0 5397.03 5144.21 134.67 o 13 5 0 5881.39 5678.39 145.10 o 15 5 0 3594.46 3324.64 127.80 o 17 5 0 1143.03 1122.19 84.68 o 19 5 0 245.58 151.62 73.72 o 21 5 0 120.84 -7.24 56.80 o 23 5 0 723.76 534.53 95.04 o 25 5 0 37.67 6.23 85.70 o 27 5 0 1625.67 1738.64 171.56 o 29 5 0 880.98 766.50 138.48 o 31 5 0 846.58 651.29 217.83 o 33 5 0 1009.32 583.15 228.50 o 35 5 0 1951.58 1435.58 292.26 o 0 6 0 4367.12 4229.57 133.83 o 2 6 0 2071.12 1870.86 63.88 o 4 6 0 2208.15 1998.67 71.78 o 6 6 0 100.19 135.24 38.56 o 8 6 0 6859.17 6551.74 148.38 o 10 6 0 16861.46 16213.38 283.34 o 12 6 0 3288.10 3108.12 167.34 o 14 6 0 321.21 208.27 73.53 o 16 6 0 206.74 164.16 69.30 o 18 6 0 96.02 124.33 71.31 o 20 6 0 589.90 561.86 96.69 o 22 6 0 309.08 221.02 91.05 o 24 6 0 68.64 154.22 99.65 o 26 6 0 46.84 113.41 99.46 o 28 6 0 701.90 589.14 132.82 o 30 6 0 932.63 720.36 250.94 o 32 6 0 201.42 217.55 186.90 o 1 7 0 3385.82 3771.70 137.40 o 3 7 0 3491.70 3349.42 134.32 o 5 7 0 1888.46 1927.99 94.05 o 7 7 0 9538.62 9387.03 245.20 o 9 7 0 2882.68 2712.98 139.59 o 11 7 0 3675.97 3520.45 188.17 o 13 7 0 2497.78 2191.52 147.00 o 15 7 0 2139.45 1745.71 205.54 o 17 7 0 572.41 442.44 149.89 o 19 7 0 749.70 806.00 174.18 o 21 7 0 824.75 631.61 129.48 o 23 7 0 1237.20 963.37 148.99 o 25 7 0 186.11 61.59 108.36 o 27 7 0 42.82 60.98 107.30 o 29 7 0 673.87 385.03 136.14 o 0 8 0 2711.16 3257.00 298.28 o 2 8 0 2226.93 2332.13 236.30 o 4 8 0 37.37 85.00 79.48 o 6 8 0 537.79 383.17 94.82 o 8 8 0 70.97 88.68 90.94 o 10 8 0 95.87 165.52 71.39 o 12 8 0 1437.83 1279.54 175.96 o 14 8 0 1710.91 1553.96 182.25 o 16 8 0 943.92 1107.74 227.68 o 18 8 0 28.37 166.11 152.42 o 20 8 0 3.58 -55.06 99.34 o 22 8 0 228.86 69.31 157.21 o 24 8 0 57.88 78.67 117.65 o 1 9 0 2379.59 2581.55 203.86 o 3 9 0 2250.48 2191.43 192.91 o 5 9 0 2348.91 2860.75 215.82 o 7 9 0 1705.37 1459.83 168.24 o 9 9 0 2555.37 2225.88 288.70 o 11 9 0 680.38 690.15 201.95 o 13 9 0 228.62 346.72 177.05 o 15 9 0 158.59 190.46 149.41 o 17 9 0 348.67 367.51 190.19 o 19 9 0 36.85 -58.29 153.24 o 0 10 0 96.26 41.32 141.48 o 2 10 0 11.44 59.40 103.32 o 4 10 0 351.26 288.33 116.38 o 6 10 0 3.10 68.41 166.65 o 8 10 0 2.04 148.59 160.91 o -39 1 1 14.25 -94.71 126.03 o -37 1 1 23.09 57.94 126.41 o -35 1 1 1083.50 1340.53 181.08 o -33 1 1 1011.41 1148.92 132.42 o -31 1 1 6219.13 5911.73 241.53 o -29 1 1 7512.14 7289.43 261.72 o -27 1 1 12731.87 12007.41 251.26 o -25 1 1 12947.26 12793.08 257.29 o -23 1 1 15763.53 15157.33 292.85 o -21 1 1 16198.79 15472.47 291.27 o -19 1 1 10829.48 9415.60 194.06 o -17 1 1 4000.33 3557.09 98.34 o -15 1 1 8777.49 7737.73 144.18 o -13 1 1 5122.48 4737.48 97.95 o -11 1 1 12243.27 11429.42 167.73 o -9 1 1 3670.14 3432.46 55.54 o -7 1 1 4245.03 3918.12 55.46 o -5 1 1 3825.75 3445.62 39.70 o -3 1 1 263.50 157.12 7.37 o -1 1 1 6.68 2.96 7.01 o 1 1 1 15208.17 14062.04 142.60 o 3 1 1 388.49 285.98 16.38 o 5 1 1 4490.94 3749.80 65.62 o 7 1 1 13168.47 11595.34 165.69 o 9 1 1 14231.12 12334.00 189.96 o 11 1 1 15421.53 14080.77 202.63 o 13 1 1 1207.88 638.40 32.15 o 15 1 1 919.28 470.42 55.66 o 17 1 1 3721.70 2903.76 76.87 o 19 1 1 14696.47 13304.75 224.73 o 21 1 1 18540.93 18067.42 332.53 o 23 1 1 10513.67 10176.82 219.44 o 25 1 1 15708.81 14674.41 339.77 o 27 1 1 9967.08 9069.29 289.63 o 29 1 1 4499.12 4416.48 206.02 o 31 1 1 1246.68 1405.74 135.44 o 33 1 1 105.22 98.26 88.48 o 35 1 1 0.19 -84.60 106.81 o 37 1 1 103.09 235.70 137.04 o 39 1 1 22.64 71.93 144.35 o -40 2 1 242.15 387.22 231.51 o -38 2 1 262.85 315.20 151.02 o -36 2 1 85.57 147.65 146.95 o -34 2 1 479.18 483.78 152.04 o -32 2 1 284.03 216.49 93.90 o -30 2 1 574.86 553.41 106.87 o -28 2 1 238.98 93.29 51.95 o -26 2 1 267.54 307.09 43.28 o -24 2 1 1467.81 1357.86 64.29 o -22 2 1 2766.55 2778.06 86.19 o -20 2 1 35.32 9.36 27.59 o -18 2 1 1864.33 1806.32 53.58 o -16 2 1 1608.55 1533.51 47.64 o -14 2 1 5751.67 5662.88 79.73 o -12 2 1 2105.56 1885.43 40.40 o -10 2 1 1149.44 1255.77 32.17 o -8 2 1 6142.21 5510.48 72.83 o -6 2 1 5517.11 5216.40 70.71 o -4 2 1 250418.16 240430.23 2079.71 o -2 2 1 42734.79 42536.57 404.08 o 0 2 1 4753.20 4474.91 68.21 o 2 2 1 87713.92 83800.72 816.42 o 4 2 1 19863.36 19317.10 207.16 o 6 2 1 1211.40 1231.14 29.18 o 8 2 1 192.51 219.79 24.77 o 10 2 1 124.64 107.09 22.44 o 12 2 1 4391.94 4387.14 75.20 o 14 2 1 778.42 794.36 31.88 o 16 2 1 139.32 110.03 21.22 o 18 2 1 824.28 991.34 65.03 o 20 2 1 791.30 772.24 57.40 o 22 2 1 925.69 903.78 68.05 o 24 2 1 2026.51 2108.45 109.57 o 26 2 1 6.54 -58.37 58.37 o 28 2 1 159.39 195.18 78.45 o 30 2 1 1743.07 1515.95 140.83 o 32 2 1 89.39 -9.99 82.51 o 34 2 1 507.25 224.67 121.05 o 36 2 1 158.61 -16.69 168.84 o 38 2 1 19.15 -111.92 153.24 o -39 3 1 14.31 219.74 210.44 o -37 3 1 945.28 902.50 244.64 o -35 3 1 247.96 261.34 195.66 o -33 3 1 4958.95 5024.79 405.83 o -31 3 1 1405.06 1875.65 322.71 o -29 3 1 5248.39 5249.02 226.40 o -27 3 1 4015.97 4293.87 133.54 o -25 3 1 9463.17 9349.96 185.49 o -23 3 1 6438.55 6036.67 135.32 o -21 3 1 5510.88 5079.43 131.13 o -19 3 1 9524.35 9404.41 175.96 o -17 3 1 26963.13 27505.92 356.09 o -15 3 1 10059.68 10451.08 143.52 o -13 3 1 13913.80 13732.61 178.14 o -11 3 1 3722.70 3239.50 66.18 o -9 3 1 7990.87 7434.03 106.00 o -7 3 1 3358.00 3271.66 49.15 o -5 3 1 204.86 179.79 15.45 o -3 3 1 204.12 248.05 16.80 o -1 3 1 11.30 25.72 12.90 o 1 3 1 11271.59 11703.29 138.04 o 3 3 1 12411.30 11783.04 136.92 o 5 3 1 2476.50 2630.17 47.15 o 7 3 1 30.18 94.63 15.39 o 9 3 1 58.25 37.80 17.40 o 11 3 1 518.65 940.50 31.30 o 13 3 1 9805.58 9428.31 127.92 o 15 3 1 19490.59 20483.60 289.72 o 17 3 1 12645.98 12959.96 198.59 o 19 3 1 2612.32 2533.50 89.73 o 21 3 1 2672.04 2396.01 91.21 o 23 3 1 14547.89 13183.88 262.85 o 25 3 1 1916.59 2038.05 102.09 o 27 3 1 1453.25 1659.57 90.28 o 29 3 1 852.19 710.61 181.16 o 31 3 1 542.83 238.62 165.29 o 33 3 1 154.85 252.03 175.14 o 35 3 1 49.77 -131.63 131.63 o 37 3 1 1.26 182.80 184.17 o -36 4 1 408.69 544.29 216.46 o -34 4 1 226.13 8.21 155.43 o -32 4 1 499.93 747.62 216.73 o -30 4 1 108.96 -22.17 139.84 o -28 4 1 1531.75 1445.17 133.10 o -26 4 1 1591.16 1543.83 146.65 o -24 4 1 637.18 705.24 74.69 o -22 4 1 120.82 149.59 44.72 o -20 4 1 5329.07 5209.52 126.00 o -18 4 1 2838.40 2991.27 103.14 o -16 4 1 4507.60 4813.91 105.72 o -14 4 1 2498.79 2482.45 66.09 o -12 4 1 2050.32 1926.78 56.84 o -10 4 1 10245.85 10178.36 166.44 o -8 4 1 12952.08 14583.59 212.70 o -6 4 1 51578.79 56031.69 583.17 o -4 4 1 2497.69 2717.29 52.28 o -2 4 1 188.94 367.30 31.75 o 0 4 1 3.76 28.53 17.47 o 2 4 1 302.98 360.89 23.69 o 4 4 1 10776.93 10795.00 133.70 o 6 4 1 13276.64 14974.89 183.28 o 8 4 1 13034.26 13809.15 189.88 o 10 4 1 8451.31 8490.43 154.67 o 12 4 1 807.89 778.91 37.44 o 14 4 1 2450.58 2789.86 67.51 o 16 4 1 5870.43 6483.95 154.71 o 18 4 1 4814.15 4946.47 129.44 o 20 4 1 5163.01 5336.68 138.23 o 22 4 1 3209.23 3358.79 130.09 o 24 4 1 22.04 26.44 44.80 o 26 4 1 492.07 396.55 92.44 o 28 4 1 132.54 174.73 86.01 o 30 4 1 819.71 706.84 205.24 o 32 4 1 265.29 263.25 175.96 o 34 4 1 218.83 75.80 168.57 o 36 4 1 270.11 387.22 209.07 o -35 5 1 1656.56 1304.77 282.68 o -33 5 1 147.81 275.84 190.19 o -31 5 1 1407.28 1413.41 268.18 o -29 5 1 926.01 984.58 187.18 o -27 5 1 2492.79 2102.05 183.91 o -25 5 1 368.57 439.64 91.72 o -23 5 1 1917.74 1671.21 134.75 o -21 5 1 5368.57 5130.51 212.29 o -19 5 1 9848.67 10134.96 311.46 o -17 5 1 3252.21 3696.09 139.46 o -15 5 1 8259.89 9046.20 553.05 o -13 5 1 4512.92 4768.19 130.48 o -11 5 1 2973.59 3077.63 127.18 o -9 5 1 3051.93 3272.60 97.15 o -7 5 1 1443.54 1755.13 45.93 o -5 5 1 377.23 404.49 28.50 o -3 5 1 1096.00 1288.73 45.29 o -1 5 1 646.66 777.59 40.54 o 1 5 1 418.21 587.41 50.18 o 3 5 1 1496.78 1560.72 52.72 o 5 5 1 70.89 184.11 25.93 o 7 5 1 479.33 461.31 44.22 o 9 5 1 97.18 67.64 40.68 o 11 5 1 4351.81 4501.30 113.71 o 13 5 1 5851.50 6225.61 154.50 o 15 5 1 3504.20 4081.65 144.49 o 17 5 1 5687.30 5910.70 290.67 o 19 5 1 7773.70 8215.38 342.90 o 21 5 1 3056.87 2998.03 170.03 o 23 5 1 289.56 255.18 82.60 o 25 5 1 379.17 208.90 86.25 o 27 5 1 37.49 45.70 87.11 o 29 5 1 131.40 51.98 95.75 o 31 5 1 249.38 267.90 193.47 o 33 5 1 866.84 765.95 250.94 o 35 5 1 80.15 38.04 203.32 o -32 6 1 448.11 704.11 238.35 o -30 6 1 1580.34 1471.65 177.46 o -28 6 1 129.58 55.12 95.01 o -26 6 1 626.81 856.44 202.23 o -24 6 1 1678.94 1586.01 170.26 o -22 6 1 4063.95 3994.76 265.03 o -20 6 1 2026.93 1929.45 145.40 o -18 6 1 2421.06 2703.06 167.23 o -16 6 1 2014.00 2160.66 174.30 o -14 6 1 3301.05 3234.02 136.08 o -12 6 1 11661.12 12371.28 255.30 o -10 6 1 17611.66 18287.13 310.32 o -8 6 1 6254.29 6737.98 150.12 o -6 6 1 3522.87 3881.04 98.12 o -4 6 1 742.07 1067.12 52.17 o -2 6 1 359.51 343.99 36.47 o 0 6 1 108.23 67.04 28.45 o 2 6 1 284.01 231.42 44.39 o 4 6 1 26.23 -13.12 31.17 o 6 6 1 7922.30 8447.48 192.12 o 8 6 1 5575.49 6241.27 145.24 o 10 6 1 6461.00 7188.29 177.24 o 12 6 1 8130.84 8759.46 202.88 o 14 6 1 7390.41 8259.98 272.98 o 16 6 1 7951.55 9122.70 296.32 o 18 6 1 5077.25 5455.86 228.12 o 20 6 1 1980.20 2185.99 155.03 o 22 6 1 1231.70 1430.22 158.50 o 24 6 1 2438.24 2254.53 203.32 o 26 6 1 869.52 777.43 138.66 o 28 6 1 626.04 643.71 139.46 o 30 6 1 237.59 262.01 122.87 o 32 6 1 43.81 16.42 169.39 o -29 7 1 37.03 48.34 110.85 o -27 7 1 35.88 78.44 107.76 o -25 7 1 813.07 923.81 296.50 o -23 7 1 2162.37 2084.57 194.37 o -21 7 1 1510.29 1629.60 343.71 o -19 7 1 240.04 171.95 140.20 o -17 7 1 696.25 850.85 269.50 o -15 7 1 23.60 27.73 66.34 o -13 7 1 163.10 163.57 74.85 o -11 7 1 2856.37 2942.30 132.17 o -9 7 1 233.41 297.89 74.38 o -7 7 1 145.66 141.03 50.28 o -5 7 1 1658.85 1593.32 106.60 o -3 7 1 154.10 113.57 45.71 o -1 7 1 336.70 330.69 59.09 o 1 7 1 130.15 101.09 61.48 o 3 7 1 46.77 7.70 41.95 o 5 7 1 14.27 59.77 46.16 o 7 7 1 229.58 359.67 57.28 o 9 7 1 4079.46 4123.66 153.54 o 11 7 1 2709.31 2848.20 245.24 o 13 7 1 649.03 724.44 172.75 o 15 7 1 1888.09 1890.74 206.10 o 17 7 1 1258.07 1236.07 126.65 o 19 7 1 292.42 274.05 103.29 o 21 7 1 160.59 79.56 95.81 o 23 7 1 222.38 167.01 103.28 o 25 7 1 67.69 50.65 107.21 o 27 7 1 48.82 -52.28 162.00 o 29 7 1 106.10 23.79 110.97 o -24 8 1 1794.45 1596.85 186.34 o -22 8 1 1880.73 2305.24 307.86 o -20 8 1 2277.43 2183.19 291.99 o -18 8 1 2445.98 2674.94 320.17 o -16 8 1 4459.97 5000.43 399.26 o -14 8 1 7404.94 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