#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016227.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_2016227_Fobs loop_ _publ_author_name 'Su, Tan' 'Lan, Ya-Qian' _publ_section_title ; Bis[diaquabis(2,2-bipyridine N,N'-dioxide-{\k}^2^O,O')cobalt(II)] {\xi}-octamolybdate dihydrate ; _journal_coeditor_code BG3034 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m522 _journal_page_last m524 _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 110.392 _cell_angle_gamma 90.000 _cell_length_a 12.6030 _cell_length_b 18.0140 _cell_length_c 14.6580 _exptl_crystal_F_000 2100.00 _reflns_d_resolution_high 0.7420 _[local]_cod_data_source_file bg3034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 504.12 _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 11079.16 9682.53 1385.06 o 4 0 0 30930.74 30416.21 643.66 o 6 0 0 1761.77 1826.90 61.87 o 8 0 0 52843.23 52728.52 996.85 o 10 0 0 38.76 52.62 55.03 o 12 0 0 233.96 271.95 97.34 o 14 0 0 1210.12 973.44 185.54 o 1 1 0 80298.24 80224.08 792.34 o 2 1 0 14708.46 14793.91 188.57 o 3 1 0 79718.33 79892.65 712.01 o 4 1 0 5560.91 5074.45 67.37 o 5 1 0 9799.98 9431.14 139.22 o 6 1 0 13971.34 13950.07 168.05 o 7 1 0 1147.68 1144.58 54.26 o 8 1 0 274.38 261.97 25.03 o 9 1 0 2.87 6.55 16.36 o 10 1 0 5753.75 5891.14 165.61 o 11 1 0 5530.73 5663.34 211.78 o 12 1 0 1829.55 1756.81 137.70 o 13 1 0 911.48 1172.54 129.75 o 14 1 0 510.32 675.40 117.64 o 15 1 0 3481.22 3383.07 308.81 o 0 2 0 96259.48 91974.42 1823.36 o 1 2 0 829.48 1051.12 37.75 o 2 2 0 17831.87 17343.89 192.48 o 3 2 0 54683.72 52468.75 723.57 o 4 2 0 161.21 183.82 21.73 o 5 2 0 5346.30 5008.25 71.71 o 6 2 0 17912.18 17127.13 180.67 o 7 2 0 16.08 34.31 13.69 o 8 2 0 26443.72 26583.35 272.96 o 9 2 0 2309.14 2398.18 109.25 o 10 2 0 33.86 0.04 26.81 o 11 2 0 2031.00 1942.60 105.10 o 12 2 0 620.45 792.70 106.08 o 13 2 0 7577.22 8052.95 292.94 o 14 2 0 4164.94 4728.16 234.40 o 15 2 0 107.98 81.16 81.26 o 1 3 0 26049.58 27138.77 286.49 o 2 3 0 17960.55 18275.63 183.63 o 3 3 0 62368.06 61507.95 630.25 o 4 3 0 1628.43 1451.68 32.19 o 5 3 0 1952.60 1932.46 41.55 o 6 3 0 2428.19 2227.60 49.32 o 7 3 0 4373.41 4235.11 75.17 o 8 3 0 4793.99 4708.98 84.91 o 9 3 0 10992.83 10921.91 171.40 o 10 3 0 563.96 589.77 63.28 o 11 3 0 5958.39 6171.73 181.94 o 12 3 0 694.48 726.57 162.28 o 13 3 0 4003.37 4063.51 207.86 o 14 3 0 1455.25 1373.14 147.80 o 15 3 0 37.85 -47.27 101.92 o 1 4 0 3177.42 3536.71 52.65 o 2 4 0 30977.76 31143.34 298.96 o 3 4 0 19836.61 19138.96 201.29 o 4 4 0 279.60 322.37 27.26 o 5 4 0 10621.16 9671.34 113.22 o 6 4 0 14248.05 14122.54 157.33 o 7 4 0 13420.56 12613.39 150.91 o 8 4 0 14176.51 14269.03 193.64 o 9 4 0 2346.39 2431.51 72.86 o 10 4 0 4413.79 4399.09 145.14 o 11 4 0 1.09 70.97 39.64 o 12 4 0 5221.85 5012.73 252.89 o 13 4 0 229.84 300.93 127.08 o 14 4 0 2583.86 2592.20 271.70 o 15 4 0 132.63 66.84 113.36 o 1 5 0 52098.29 53945.54 497.05 o 2 5 0 25497.13 25063.20 766.20 o 3 5 0 28369.74 26681.03 270.02 o 4 5 0 3215.25 2871.01 114.22 o 5 5 0 7582.50 7318.89 124.54 o 6 5 0 282.01 273.55 21.93 o 7 5 0 519.28 528.31 34.67 o 8 5 0 1821.76 1720.22 58.31 o 9 5 0 4510.34 4566.17 101.32 o 10 5 0 6125.11 6195.72 175.02 o 11 5 0 4131.96 4109.04 149.22 o 12 5 0 7999.73 7665.83 307.79 o 13 5 0 1919.13 2142.08 242.72 o 14 5 0 336.68 353.03 147.41 o 0 6 0 76958.33 75913.54 884.59 o 1 6 0 10192.36 9460.35 116.44 o 2 6 0 1204.87 974.97 45.81 o 4 6 0 5461.30 5551.92 141.44 o 5 6 0 116.22 141.25 27.75 o 6 6 0 24351.87 23379.38 266.52 o 7 6 0 2772.49 2658.08 69.26 o 8 6 0 1622.17 1713.96 60.18 o 9 6 0 3640.48 3819.52 93.63 o 10 6 0 1285.15 1279.19 71.45 o 11 6 0 157.34 116.47 119.96 o 12 6 0 1926.20 1867.16 149.49 o 13 6 0 1110.75 1171.72 139.03 o 14 6 0 9.84 -33.55 93.02 o 1 7 0 33549.86 33409.06 331.57 o 2 7 0 2709.28 2799.00 70.40 o 3 7 0 490.77 371.95 29.44 o 4 7 0 10563.20 10412.10 194.55 o 5 7 0 1948.34 2068.41 54.22 o 6 7 0 15243.46 14727.09 214.12 o 7 7 0 24164.85 23390.58 277.43 o 8 7 0 11051.62 11355.40 172.94 o 9 7 0 4426.67 4512.88 120.03 o 10 7 0 2520.27 2499.37 122.34 o 11 7 0 1835.60 1963.42 179.06 o 12 7 0 3044.50 3101.39 189.85 o 13 7 0 5.36 124.36 67.89 o 14 7 0 1262.20 947.26 193.93 o 0 8 0 4309.05 3953.21 83.14 o 1 8 0 2983.23 3110.15 61.47 o 2 8 0 1926.08 2057.93 60.29 o 3 8 0 14657.53 15137.02 258.53 o 4 8 0 18515.09 18517.33 252.85 o 5 8 0 390.00 427.59 41.13 o 6 8 0 15247.98 14984.00 195.21 o 7 8 0 6422.55 6461.87 166.28 o 8 8 0 4.15 11.09 20.91 o 9 8 0 8869.74 8834.30 180.28 o 10 8 0 361.41 400.04 63.62 o 11 8 0 31.31 59.51 53.62 o 12 8 0 3173.46 3041.05 198.88 o 13 8 0 1448.17 1696.58 198.25 o 14 8 0 141.01 91.03 110.56 o 1 9 0 17155.68 17885.95 207.82 o 2 9 0 21465.07 21626.77 427.06 o 3 9 0 2497.69 2451.01 71.27 o 4 9 0 43524.68 43481.10 506.55 o 5 9 0 23078.63 22757.29 309.59 o 6 9 0 32450.38 32424.57 414.89 o 7 9 0 3012.65 3149.43 139.04 o 8 9 0 9873.90 9791.82 207.81 o 9 9 0 3187.16 3130.94 126.44 o 10 9 0 1321.37 1143.95 90.18 o 11 9 0 6325.68 6331.57 257.16 o 12 9 0 232.51 182.06 104.59 o 13 9 0 1969.97 1592.15 160.48 o 14 9 0 167.41 170.03 123.52 o 0 10 0 4449.44 4450.83 96.01 o 1 10 0 11446.76 11357.57 152.47 o 2 10 0 26356.04 26466.65 346.65 o 3 10 0 2.61 37.88 18.14 o 4 10 0 2816.79 2858.62 84.24 o 5 10 0 2775.10 2933.56 89.27 o 6 10 0 8460.25 8085.33 209.14 o 7 10 0 2047.36 2121.21 98.06 o 8 10 0 694.32 660.04 67.42 o 9 10 0 4290.42 4190.31 327.10 o 10 10 0 17255.02 17404.61 357.42 o 11 10 0 157.45 157.57 69.98 o 12 10 0 2612.67 2611.68 304.11 o 13 10 0 421.72 466.47 126.95 o 14 10 0 1209.03 1070.02 224.17 o 1 11 0 5770.28 5884.34 102.34 o 2 11 0 28959.33 29084.72 365.09 o 3 11 0 477.75 450.76 39.59 o 4 11 0 43.39 68.27 21.05 o 5 11 0 6803.67 6694.49 144.98 o 6 11 0 3348.61 3249.57 129.39 o 7 11 0 5210.88 5218.78 135.66 o 8 11 0 0.03 16.15 26.07 o 9 11 0 16979.32 17526.88 352.62 o 10 11 0 3363.11 3269.72 146.81 o 11 11 0 474.87 284.12 77.72 o 12 11 0 478.84 491.30 108.73 o 13 11 0 3220.54 3057.36 214.39 o 0 12 0 30.74 27.98 23.39 o 1 12 0 839.34 782.45 39.60 o 2 12 0 19175.26 19851.22 279.15 o 3 12 0 8951.58 9266.52 170.63 o 4 12 0 2871.76 3047.13 94.25 o 5 12 0 3350.52 3361.75 103.49 o 6 12 0 3016.23 3009.39 146.33 o 7 12 0 940.85 1026.24 69.09 o 8 12 0 51.62 54.58 31.89 o 9 12 0 971.93 1030.46 91.88 o 10 12 0 2220.65 2146.72 127.31 o 11 12 0 66.65 119.16 90.99 o 12 12 0 195.40 227.70 101.16 o 13 12 0 278.18 142.54 87.11 o 1 13 0 19434.48 19731.76 286.18 o 2 13 0 1751.02 1686.41 87.02 o 3 13 0 1059.12 1232.64 63.82 o 4 13 0 4230.80 4393.10 118.35 o 5 13 0 110.55 94.65 28.01 o 6 13 0 1797.01 2007.76 97.88 o 7 13 0 3653.75 3637.15 119.62 o 8 13 0 1956.10 1782.85 92.53 o 9 13 0 2444.29 2416.02 130.28 o 10 13 0 337.44 345.91 70.96 o 11 13 0 775.48 787.03 119.39 o 12 13 0 1675.56 1786.35 211.97 o 0 14 0 8064.90 8843.44 475.16 o 1 14 0 3606.42 3651.15 104.09 o 2 14 0 1.89 44.28 29.41 o 3 14 0 121.55 185.76 42.23 o 4 14 0 279.16 210.77 37.84 o 5 14 0 96.69 73.42 30.63 o 6 14 0 3826.11 3918.39 123.85 o 7 14 0 6151.70 6195.97 162.73 o 8 14 0 125.93 67.80 37.19 o 9 14 0 3016.04 3108.79 157.23 o 10 14 0 1025.29 953.75 219.95 o 11 14 0 873.32 770.89 166.48 o 12 14 0 232.29 151.14 83.91 o 1 15 0 395.86 534.34 102.57 o 2 15 0 6112.19 6252.92 179.70 o 3 15 0 1820.91 1905.49 103.70 o 4 15 0 273.55 366.18 78.04 o 5 15 0 7663.91 7502.90 240.28 o 6 15 0 1612.34 1835.44 111.78 o 7 15 0 8653.75 8634.32 289.59 o 8 15 0 1890.86 2002.10 171.39 o 9 15 0 104.02 84.32 50.52 o 10 15 0 5699.67 5634.48 209.92 o 11 15 0 3843.78 3442.75 224.17 o 12 15 0 1783.63 1706.19 248.57 o 0 16 0 2239.86 2291.25 130.79 o 1 16 0 5418.54 5349.93 190.40 o 2 16 0 171.26 215.20 46.82 o 3 16 0 3921.25 3986.10 149.87 o 4 16 0 4305.11 4356.50 156.68 o 5 16 0 2352.03 2630.60 129.85 o 6 16 0 97.66 111.23 47.92 o 7 16 0 3109.82 3036.69 120.41 o 8 16 0 1570.67 1444.64 94.65 o 9 16 0 70.05 136.76 72.36 o 10 16 0 5161.35 5542.28 213.77 o 11 16 0 542.32 503.75 157.58 o 1 17 0 2.56 4.77 35.24 o 2 17 0 73.38 58.09 42.26 o 3 17 0 3342.75 3205.60 137.38 o 4 17 0 7392.11 7439.30 218.24 o 5 17 0 3550.08 3698.42 170.65 o 6 17 0 3578.40 3447.06 154.39 o 7 17 0 145.60 154.43 55.56 o 8 17 0 2276.81 2322.27 137.07 o 9 17 0 1000.24 1086.93 141.43 o 10 17 0 1884.21 1879.20 139.83 o 11 17 0 2469.37 2276.28 262.55 o 0 18 0 10857.03 10377.19 461.81 o 1 18 0 12602.46 12383.52 289.28 o 2 18 0 12305.77 12634.58 295.96 o 3 18 0 2297.03 2231.57 125.47 o 4 18 0 79.39 135.05 54.91 o 5 18 0 2426.46 2478.45 137.82 o 6 18 0 233.81 235.63 65.75 o 7 18 0 712.90 656.86 103.02 o 8 18 0 538.85 496.86 110.77 o 9 18 0 1848.58 1913.80 179.09 o 10 18 0 1323.11 1173.72 209.43 o 1 19 0 284.87 303.17 75.99 o 2 19 0 1689.61 1703.82 116.25 o 3 19 0 1776.59 1914.70 136.68 o 4 19 0 8211.06 7819.77 246.33 o 5 19 0 1476.17 1501.62 182.23 o 6 19 0 39.71 67.61 56.35 o 7 19 0 0.58 32.85 53.34 o 8 19 0 1228.41 1013.07 325.45 o 9 19 0 627.37 656.50 187.06 o 0 20 0 247.07 309.57 117.42 o 1 20 0 1014.47 1174.79 133.19 o 2 20 0 5226.96 5550.88 201.28 o 3 20 0 2950.15 3094.43 203.56 o 4 20 0 129.14 171.82 65.53 o 5 20 0 686.01 831.33 99.76 o 6 20 0 2303.96 2461.08 151.31 o 7 20 0 7916.51 8334.78 269.86 o 8 20 0 223.76 206.13 149.19 o 1 21 0 1667.28 1563.71 232.05 o 2 21 0 223.38 245.80 84.42 o 3 21 0 16.36 -25.31 61.67 o 4 21 0 499.15 505.13 86.74 o 5 21 0 2.97 80.85 63.10 o 6 21 0 8.36 -70.20 94.37 o 7 21 0 56.05 -73.71 73.71 o 0 22 0 3312.99 3723.22 319.74 o 1 22 0 543.51 582.16 109.85 o 2 22 0 772.48 816.40 216.29 o 3 22 0 163.87 161.38 79.50 o 4 22 0 2230.38 2296.07 152.97 o 5 22 0 111.83 161.19 86.24 o 6 22 0 448.02 357.78 130.00 o 1 23 0 1.93 -77.27 77.27 o 2 23 0 67.15 100.14 105.48 o -15 0 1 1739.37 2059.48 250.35 o -13 0 1 79.21 117.42 98.11 o -11 0 1 4370.36 4749.27 273.73 o -9 0 1 24963.51 24503.98 371.83 o -7 0 1 45234.22 42321.52 2619.60 o -5 0 1 1343.96 1242.30 174.22 o -3 0 1 5582.67 5500.65 115.46 o -1 0 1 83717.16 86273.05 1711.27 o 1 0 1 673.25 691.58 40.67 o 3 0 1 32168.55 31578.48 576.19 o 5 0 1 114590.13 115495.46 1643.10 o 7 0 1 50437.78 49622.97 675.77 o 9 0 1 14769.60 14900.13 339.73 o 11 0 1 17375.56 18228.00 613.80 o 13 0 1 3168.60 2827.30 261.02 o 15 0 1 1087.54 1033.68 208.41 o -16 1 1 1200.25 1001.65 207.40 o -15 1 1 22.47 46.84 79.75 o -14 1 1 152.06 217.38 85.58 o -13 1 1 1769.89 1883.12 148.08 o -12 1 1 6534.27 6766.26 246.93 o -11 1 1 560.84 566.23 83.39 o -10 1 1 12547.30 12564.14 187.78 o -9 1 1 2464.82 2470.76 80.90 o -8 1 1 2529.02 2429.66 58.74 o -7 1 1 5666.78 5531.80 95.46 o -6 1 1 10.75 32.98 29.61 o -5 1 1 825.43 696.30 127.55 o -4 1 1 7946.47 7286.34 92.84 o -3 1 1 14905.46 15074.62 141.85 o -2 1 1 3650.97 3768.11 44.41 o -1 1 1 34.11 45.64 9.61 o 0 1 1 58620.45 59656.21 1280.47 o 1 1 1 2726.68 2758.28 39.28 o 2 1 1 2775.81 2692.76 39.89 o 3 1 1 175553.64 176057.06 1541.22 o 4 1 1 38.97 29.81 9.22 o 5 1 1 1258.07 1207.44 33.38 o 6 1 1 57822.92 57763.31 503.49 o 7 1 1 11.64 25.75 14.02 o 8 1 1 10272.30 10493.30 150.86 o 9 1 1 182.60 170.49 43.07 o 10 1 1 278.36 305.66 54.05 o 11 1 1 586.16 487.67 84.92 o 12 1 1 1466.66 1421.94 130.38 o 13 1 1 720.72 819.38 252.89 o 14 1 1 1.60 6.51 72.43 o 15 1 1 32.06 128.58 90.39 o -15 2 1 1709.42 1792.65 166.03 o -14 2 1 812.10 766.66 119.96 o -13 2 1 1111.50 1293.41 128.27 o -12 2 1 354.85 322.66 73.37 o -11 2 1 6376.65 6467.24 183.53 o -10 2 1 2714.87 2764.23 88.56 o -9 2 1 1089.61 1176.51 56.97 o -8 2 1 6643.42 6161.67 274.19 o -7 2 1 20699.55 19859.61 230.33 o -6 2 1 34563.06 33010.39 336.34 o -5 2 1 4812.89 4623.08 96.65 o -4 2 1 28999.96 26655.22 241.00 o -3 2 1 141141.63 141059.80 1131.87 o -2 2 1 7623.59 8263.73 93.78 o -1 2 1 16100.15 16004.76 204.16 o 0 2 1 2784.47 2960.34 73.58 o 1 2 1 3350.02 3094.34 42.20 o 2 2 1 4216.35 4308.62 61.17 o 3 2 1 14478.34 14375.26 154.70 o 4 2 1 39577.44 39073.91 376.75 o 5 2 1 18246.46 17851.98 180.74 o 6 2 1 10160.90 10174.65 124.08 o 7 2 1 5984.35 6137.52 93.59 o 8 2 1 3782.71 3896.02 76.70 o 9 2 1 1929.55 2043.33 99.20 o 10 2 1 12.04 19.02 31.20 o 11 2 1 16480.39 16356.10 579.74 o 12 2 1 3921.26 3997.59 193.97 o 13 2 1 127.05 72.06 95.44 o 14 2 1 0.40 -8.26 63.99 o 15 2 1 205.51 203.31 94.37 o -15 3 1 95.31 55.15 105.73 o -14 3 1 5201.42 5508.52 431.95 o -13 3 1 73.29 48.26 97.85 o -12 3 1 1548.47 1706.96 132.49 o -11 3 1 1410.82 1488.17 94.66 o -10 3 1 1658.48 1742.07 67.54 o -9 3 1 2836.45 2645.15 74.24 o -8 3 1 2056.66 2191.20 76.54 o -7 3 1 11247.72 10941.22 148.87 o -6 3 1 43560.93 42895.48 434.23 o -5 3 1 4840.37 4437.75 72.24 o -4 3 1 19763.90 18021.86 226.28 o -3 3 1 376.84 420.07 19.63 o -2 3 1 11157.59 12307.89 131.41 o -1 3 1 3700.30 3746.87 51.88 o 0 3 1 648.22 753.13 21.95 o 1 3 1 14905.57 15455.63 173.23 o 2 3 1 20878.21 20998.42 316.70 o 3 3 1 6616.48 6373.81 86.68 o 4 3 1 595.26 700.63 27.81 o 5 3 1 8687.51 8411.09 116.12 o 6 3 1 20901.79 20041.31 206.64 o 7 3 1 142.95 140.74 18.89 o 8 3 1 18910.86 18920.78 212.20 o 9 3 1 441.81 582.08 62.33 o 10 3 1 10363.98 10738.66 242.44 o 11 3 1 349.42 451.37 77.46 o 12 3 1 2914.00 3196.54 276.27 o 13 3 1 53.38 56.67 82.98 o 14 3 1 473.70 534.25 155.29 o -15 4 1 1056.03 590.67 169.02 o -14 4 1 625.26 663.62 171.81 o -13 4 1 2051.57 2353.76 160.40 o -12 4 1 118.84 91.98 74.35 o -11 4 1 989.01 1157.30 87.01 o -10 4 1 4787.19 4696.67 107.40 o -9 4 1 7472.15 7432.14 168.91 o -8 4 1 849.11 929.69 46.13 o -7 4 1 54341.98 54245.43 529.63 o -6 4 1 89.99 69.22 13.01 o -5 4 1 743.23 759.16 29.13 o -4 4 1 3505.48 3456.81 62.43 o -3 4 1 58846.78 57450.24 531.29 o -2 4 1 50389.63 51140.58 471.50 o -1 4 1 8921.88 8890.63 90.39 o 0 4 1 5967.54 6252.44 77.56 o 1 4 1 8219.73 8184.39 119.11 o 2 4 1 66686.94 65739.70 668.41 o 3 4 1 2242.05 2218.01 47.46 o 4 4 1 244.64 262.09 19.79 o 5 4 1 1209.08 1262.21 40.44 o 6 4 1 832.37 848.84 32.76 o 7 4 1 1.34 21.31 22.79 o 8 4 1 2471.41 2331.26 67.58 o 9 4 1 9760.73 10124.51 250.06 o 10 4 1 1773.75 2005.17 126.00 o 11 4 1 388.44 435.18 64.65 o 12 4 1 2252.38 2235.13 226.44 o 13 4 1 1939.46 1970.01 235.61 o 14 4 1 86.73 47.02 101.92 o -15 5 1 48.93 66.59 116.66 o -14 5 1 4516.45 4706.83 348.71 o -13 5 1 5038.30 5134.33 335.24 o -12 5 1 6.60 69.26 62.27 o -11 5 1 5258.21 5446.89 170.59 o -10 5 1 1412.18 1381.25 70.64 o -9 5 1 168.13 163.48 25.86 o -8 5 1 418.09 413.73 33.90 o -7 5 1 4755.94 4948.49 107.79 o -6 5 1 8659.36 8443.94 125.60 o -5 5 1 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