#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020402.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020402 _cell_angle_alpha 90.000 _cell_angle_beta 117.032 _cell_angle_gamma 90.000 _cell_length_a 20.8487 _cell_length_b 8.9363 _cell_length_c 20.7360 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.7714 _cod_data_source_file lf3027IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 4 0 0 662.73 688.88 29.84 o 6 0 0 1426.20 1452.49 34.71 o 8 0 0 180.10 89.52 14.34 o 10 0 0 10582.83 10318.81 500.12 o 12 0 0 6939.34 6549.12 188.76 o 14 0 0 209.47 208.87 41.51 o 16 0 0 117.67 86.92 35.03 o 18 0 0 878.72 816.02 71.35 o 20 0 0 1315.44 1227.28 85.62 o 22 0 0 366.61 478.72 66.16 o 3 1 0 8310.63 7820.19 84.61 o 5 1 0 22782.66 23630.59 261.88 o 7 1 0 3675.16 4091.91 43.70 o 9 1 0 2679.69 3077.10 43.08 o 11 1 0 1918.33 1840.51 34.66 o 13 1 0 2304.91 2237.19 51.54 o 15 1 0 359.06 335.95 33.47 o 17 1 0 1210.11 1235.94 56.88 o 19 1 0 979.03 1063.25 72.00 o 21 1 0 1121.88 1082.13 66.16 o 23 1 0 3074.41 3346.29 132.98 o 0 2 0 5763.08 6511.32 123.25 o 2 2 0 34127.32 34495.47 412.34 o 4 2 0 49477.86 48085.84 408.51 o 6 2 0 13782.50 13523.61 113.39 o 8 2 0 11640.19 12625.59 110.23 o 10 2 0 1873.24 1699.36 28.49 o 12 2 0 1688.56 1673.84 58.78 o 14 2 0 6737.76 6681.99 102.59 o 16 2 0 357.62 413.45 38.91 o 18 2 0 830.61 764.89 55.14 o 20 2 0 1852.34 1751.78 72.93 o 22 2 0 236.30 268.81 40.24 o 1 3 0 444.27 388.35 16.95 o 3 3 0 8326.59 8493.90 95.57 o 5 3 0 7199.27 7310.32 76.48 o 7 3 0 54.35 52.19 9.19 o 9 3 0 3795.19 3606.49 67.32 o 11 3 0 7596.08 7524.05 89.50 o 13 3 0 3035.47 3058.15 53.32 o 15 3 0 7013.92 6797.41 108.82 o 17 3 0 1008.37 969.14 54.53 o 19 3 0 3651.04 3601.54 101.36 o 21 3 0 2823.49 2648.90 91.72 o 23 3 0 2198.99 2079.63 120.65 o 0 4 0 1998.10 1970.87 43.12 o 2 4 0 72.81 45.61 11.01 o 4 4 0 612.77 630.94 18.10 o 6 4 0 3146.81 3094.94 44.00 o 8 4 0 1266.03 1321.89 29.19 o 10 4 0 996.05 964.95 45.32 o 12 4 0 1980.88 1939.11 44.50 o 14 4 0 1170.72 1309.27 44.93 o 16 4 0 325.29 254.50 28.15 o 18 4 0 181.15 166.50 32.48 o 20 4 0 10.27 -29.19 29.19 o 22 4 0 1.95 85.62 49.30 o 1 5 0 3335.85 3495.67 99.25 o 3 5 0 2909.62 2982.16 61.38 o 5 5 0 857.63 792.46 22.53 o 7 5 0 13.53 25.04 10.55 o 9 5 0 16.59 1.47 10.86 o 11 5 0 731.97 737.85 35.95 o 13 5 0 1895.23 1910.00 52.86 o 15 5 0 2164.91 2155.19 81.57 o 17 5 0 6879.03 6591.24 117.29 o 19 5 0 3933.29 3923.81 188.11 o 0 6 0 19655.67 19376.98 368.44 o 2 6 0 9814.13 9556.57 146.26 o 4 6 0 15678.34 16050.86 187.60 o 6 6 0 8270.32 8336.88 96.95 o 8 6 0 2861.55 2910.30 49.97 o 10 6 0 3565.91 3673.87 72.33 o 12 6 0 935.82 992.07 41.78 o 14 6 0 1026.75 1010.60 45.69 o 16 6 0 1225.14 1337.90 65.35 o 18 6 0 523.71 542.39 52.99 o 1 7 0 683.27 843.79 38.06 o 3 7 0 4.80 14.29 13.82 o 5 7 0 8.96 27.03 12.05 o 7 7 0 182.48 205.11 22.16 o 9 7 0 26.20 33.63 23.52 o 11 7 0 1213.39 1137.92 55.38 o 13 7 0 124.90 110.33 25.30 o 15 7 0 437.58 441.36 46.68 o 17 7 0 55.80 15.94 31.14 o 19 7 0 187.01 177.73 60.97 o 0 8 0 3081.66 2881.38 103.79 o 2 8 0 4724.90 4860.83 84.14 o 4 8 0 2817.49 2956.07 54.00 o 6 8 0 1863.87 1654.17 49.02 o 8 8 0 10367.16 10161.83 145.45 o 10 8 0 742.46 759.28 52.26 o 12 8 0 763.72 771.78 131.68 o 14 8 0 451.67 359.49 43.32 o 16 8 0 41.68 40.51 32.87 o 1 9 0 326.15 327.97 28.13 o 3 9 0 405.03 456.99 32.43 o 5 9 0 646.79 667.30 66.81 o 7 9 0 6.00 34.11 23.06 o 9 9 0 1382.70 1451.91 65.94 o 11 9 0 744.96 790.08 57.81 o 13 9 0 1635.22 1496.52 92.76 o 0 10 0 450.42 411.25 63.57 o 2 10 0 269.37 244.80 40.15 o 4 10 0 7.70 -8.79 26.60 o 6 10 0 221.63 158.85 25.38 o 8 10 0 512.16 537.27 49.83 o 10 10 0 44.22 38.12 29.55 o 1 11 0 148.84 123.30 36.23 o 3 11 0 538.71 475.50 52.99 o 5 11 0 210.45 321.74 68.76 o 7 11 0 838.86 997.86 68.24 o -23 1 1 1029.03 933.01 90.16 o -21 1 1 2327.64 2287.71 80.71 o -19 1 1 1884.75 2000.83 73.37 o -17 1 1 815.88 832.84 60.97 o -15 1 1 800.30 783.39 36.42 o -13 1 1 1105.95 1118.28 29.47 o -11 1 1 3053.31 3217.49 47.75 o -9 1 1 1389.84 1347.69 26.99 o -7 1 1 8.62 25.56 7.18 o -5 1 1 961.74 957.04 18.98 o -3 1 1 3665.48 3836.80 45.29 o 1 1 1 39381.24 37813.07 2852.19 o 3 1 1 70446.06 69256.16 602.91 o 5 1 1 469.24 524.65 14.95 o 7 1 1 1781.80 2107.25 27.84 o 9 1 1 27685.78 27652.15 250.79 o 11 1 1 20397.13 20140.42 192.47 o 13 1 1 12038.04 11763.29 149.94 o 15 1 1 1116.11 1026.74 52.46 o 17 1 1 3160.79 3238.68 141.41 o 19 1 1 1874.94 2038.77 76.56 o 21 1 1 3827.71 3979.58 168.00 o -24 2 1 2430.09 2394.88 129.73 o -22 2 1 2479.48 2575.52 149.84 o -20 2 1 2300.92 2333.80 155.68 o -18 2 1 2222.60 2555.20 155.68 o -16 2 1 1054.45 1070.55 41.15 o -14 2 1 8087.92 8106.96 116.58 o -12 2 1 4557.51 4405.79 60.50 o -10 2 1 9021.36 8769.51 84.17 o -8 2 1 45084.46 45874.81 356.02 o -6 2 1 19589.33 19286.94 155.38 o -4 2 1 7644.75 7273.08 63.41 o -2 2 1 75551.22 77002.21 888.55 o 0 2 1 881.08 983.40 21.96 o 2 2 1 267.00 350.92 12.47 o 4 2 1 5341.87 5296.25 56.54 o 6 2 1 117.20 67.47 6.54 o 8 2 1 12.91 26.43 6.39 o 10 2 1 1078.40 1146.16 22.96 o 12 2 1 222.50 201.03 29.37 o 14 2 1 5218.08 5107.54 118.05 o 16 2 1 8.90 6.43 20.86 o 18 2 1 770.76 820.52 54.53 o 20 2 1 743.63 775.42 57.77 o 22 2 1 2033.02 2380.68 298.39 o -23 3 1 275.84 278.93 60.97 o -21 3 1 656.29 634.69 52.27 o -19 3 1 1399.30 1322.63 62.79 o -17 3 1 1728.88 1913.56 55.65 o -15 3 1 1643.52 1755.46 96.67 o -13 3 1 1821.50 1827.53 48.18 o -11 3 1 0.66 2.66 8.18 o -9 3 1 989.89 1025.69 21.44 o -7 3 1 470.17 413.02 20.03 o -5 3 1 33115.29 34457.05 299.96 o -3 3 1 7198.97 7337.01 86.86 o -1 3 1 212.29 298.43 45.41 o 1 3 1 2237.87 2331.72 43.57 o 3 3 1 9823.61 10061.12 113.99 o 5 3 1 898.05 890.28 20.64 o 7 3 1 23331.37 24913.62 227.58 o 9 3 1 2.73 -2.79 13.91 o 11 3 1 370.50 402.56 21.80 o 13 3 1 100.46 98.77 16.35 o 15 3 1 1341.57 1231.15 46.54 o 17 3 1 39.77 49.97 26.56 o 19 3 1 0.34 22.70 38.27 o 21 3 1 40.08 75.25 30.55 o -20 4 1 2267.42 2341.75 140.76 o -18 4 1 7573.08 7145.20 121.03 o -16 4 1 14563.92 14771.21 193.37 o -14 4 1 5239.94 5401.91 143.37 o -12 4 1 5807.07 5642.25 75.48 o -10 4 1 5902.75 6170.94 76.34 o -8 4 1 1671.57 1245.44 27.49 o -6 4 1 17254.82 16753.20 158.75 o -4 4 1 17293.22 17561.14 190.46 o -2 4 1 21653.92 20939.14 266.43 o 0 4 1 8352.48 8512.65 122.00 o 2 4 1 23600.56 24439.05 308.23 o 4 4 1 2082.09 1927.21 35.89 o 6 4 1 1340.24 1261.59 27.24 o 8 4 1 498.14 409.95 25.09 o 10 4 1 7.93 15.39 11.71 o 12 4 1 7353.03 7166.83 91.95 o 14 4 1 7461.73 7510.08 99.15 o 16 4 1 1993.31 1947.89 73.86 o 18 4 1 993.34 1081.95 65.05 o 20 4 1 1751.06 1801.35 79.81 o 22 4 1 1282.03 1484.15 110.27 o -19 5 1 146.28 139.50 48.65 o -17 5 1 559.66 577.65 39.52 o -15 5 1 39.26 25.17 18.91 o -13 5 1 6.02 3.46 16.48 o -11 5 1 10.76 35.88 16.44 o -9 5 1 1603.80 1591.46 34.36 o -7 5 1 670.16 802.79 23.83 o -5 5 1 4123.14 4331.90 56.41 o -3 5 1 1705.23 1600.27 35.38 o -1 5 1 8714.73 9184.72 110.82 o 1 5 1 2106.34 2012.07 47.68 o 3 5 1 4933.03 4310.22 145.95 o 5 5 1 4443.46 4101.88 64.74 o 7 5 1 13021.97 13357.44 138.07 o 9 5 1 1687.01 1573.04 36.00 o 11 5 1 109.17 138.79 17.21 o 13 5 1 2235.15 2160.32 57.91 o 15 5 1 6559.07 6143.18 125.14 o 17 5 1 4597.01 4442.70 94.12 o 19 5 1 1347.13 1309.54 67.87 o 21 5 1 391.09 522.83 81.73 o -20 6 1 100.64 112.87 60.97 o -18 6 1 206.98 164.35 35.68 o -16 6 1 1338.52 1332.25 145.30 o -14 6 1 1069.51 1151.30 47.06 o -12 6 1 8.67 40.80 17.92 o -10 6 1 2112.22 2164.13 53.46 o -8 6 1 332.82 319.03 23.99 o -6 6 1 1276.07 1298.49 38.05 o -4 6 1 2769.38 2991.93 56.17 o -2 6 1 176.79 140.87 18.79 o 0 6 1 3648.05 3774.65 74.73 o 2 6 1 1008.02 1038.39 38.92 o 4 6 1 341.27 351.29 23.92 o 6 6 1 657.27 573.09 24.35 o 8 6 1 1289.97 1370.92 35.17 o 10 6 1 95.42 92.51 20.04 o 12 6 1 35.56 -1.87 23.99 o 14 6 1 919.24 1033.09 48.04 o 16 6 1 3130.17 2851.96 76.10 o 18 6 1 1132.85 1058.70 57.11 o -19 7 1 706.06 666.83 92.11 o -17 7 1 443.96 578.81 53.89 o -15 7 1 92.46 46.93 27.60 o -13 7 1 18.52 48.49 24.48 o -11 7 1 48.39 50.58 19.44 o -9 7 1 3054.37 3139.27 66.56 o -7 7 1 1476.29 1474.50 53.95 o -5 7 1 1981.69 2148.99 42.75 o -3 7 1 930.39 965.82 34.31 o -1 7 1 129.26 140.94 20.63 o 1 7 1 2518.35 2591.78 86.27 o 3 7 1 7104.44 7350.69 193.30 o 5 7 1 5368.23 5441.32 79.68 o 7 7 1 6510.53 6543.88 87.04 o 9 7 1 15502.31 15523.95 199.38 o 11 7 1 7730.56 7438.63 120.24 o 13 7 1 5872.05 5992.40 165.13 o 15 7 1 1192.91 1154.96 62.30 o 17 7 1 785.01 715.44 60.87 o -16 8 1 483.91 588.78 57.20 o -14 8 1 2057.48 1933.98 104.44 o -12 8 1 1829.42 1894.97 75.48 o -10 8 1 4880.93 4641.43 114.39 o -8 8 1 1413.47 1181.13 62.27 o -6 8 1 782.35 785.86 47.63 o -4 8 1 840.14 819.06 51.17 o -2 8 1 4.13 10.66 15.18 o 0 8 1 325.77 297.38 25.31 o 2 8 1 6.61 10.86 17.36 o 4 8 1 330.55 334.89 27.95 o 6 8 1 2.19 9.41 16.98 o 8 8 1 80.39 100.36 21.66 o 10 8 1 346.34 312.05 30.80 o 12 8 1 812.14 709.96 53.91 o 14 8 1 1.76 35.88 29.18 o 16 8 1 1.85 -22.05 53.19 o -15 9 1 142.72 97.30 55.79 o -13 9 1 140.54 121.48 34.90 o -11 9 1 7.88 29.35 27.43 o -9 9 1 3.45 -4.41 38.92 o -7 9 1 266.99 263.70 49.30 o -5 9 1 2498.17 2657.35 74.10 o -3 9 1 337.14 281.73 35.78 o -1 9 1 267.19 355.23 30.22 o 1 9 1 1513.72 1628.83 49.08 o 3 9 1 721.13 731.64 39.52 o 5 9 1 2070.60 2126.44 72.19 o 7 9 1 1356.33 1349.76 61.51 o 9 9 1 16.42 45.41 25.84 o 11 9 1 1298.62 1452.89 83.03 o 13 9 1 167.84 166.08 38.02 o -12 10 1 2202.06 2042.00 132.33 o -10 10 1 2530.08 2456.99 154.38 o -8 10 1 307.62 355.32 47.35 o -6 10 1 1265.46 1362.94 100.54 o -4 10 1 652.47 668.01 61.62 o -2 10 1 1552.51 1629.31 69.04 o 0 10 1 1427.94 1425.77 52.82 o 2 10 1 607.14 687.74 45.22 o 4 10 1 458.64 450.25 44.25 o 6 10 1 2.18 -19.32 24.31 o 8 10 1 246.95 251.28 45.41 o 10 10 1 0.45 27.54 27.34 o -7 11 1 329.70 335.22 46.54 o -5 11 1 137.34 126.53 34.32 o -3 11 1 38.80 78.51 33.73 o -1 11 1 21.75 23.33 27.70 o 1 11 1 48.16 13.38 27.47 o 3 11 1 13.77 -11.68 40.22 o 5 11 1 145.29 189.41 57.08 o -24 0 2 1305.25 1320.69 99.89 o -22 0 2 4468.99 4813.11 168.65 o -20 0 2 4188.97 4359.04 154.38 o -18 0 2 5547.31 5669.35 171.25 o -16 0 2 7026.04 6820.09 182.92 o -14 0 2 8172.64 8490.19 140.32 o -12 0 2 778.45 641.21 32.99 o -10 0 2 240.46 235.75 21.54 o -8 0 2 21.26 46.12 12.32 o -6 0 2 2652.32 2732.83 64.22 o -4 0 2 2884.06 2901.00 46.16 o 2 0 2 3399.01 3528.73 103.79 o 4 0 2 1023.56 1019.67 28.89 o 6 0 2 135.57 195.17 15.11 o 8 0 2 53.41 112.46 15.11 o 10 0 2 8171.06 7742.73 122.27 o 12 0 2 38403.35 35860.91 660.34 o 14 0 2 9470.45 9422.54 232.22 o 16 0 2 5702.73 5821.14 175.14 o 18 0 2 2325.37 2239.20 112.87 o 20 0 2 5023.37 4858.52 172.55 o 22 0 2 10149.07 10686.14 294.49 o -23 1 2 156.08 284.74 40.33 o -21 1 2 525.85 468.58 43.51 o -19 1 2 538.65 713.40 66.16 o -17 1 2 999.68 956.09 48.65 o -15 1 2 25.61 17.86 15.82 o -13 1 2 21.13 7.55 11.05 o -11 1 2 2128.33 1966.13 41.57 o -9 1 2 17632.34 18335.04 172.17 o -7 1 2 3734.87 3519.04 43.72 o -5 1 2 12916.73 12912.82 118.29 o -3 1 2 10478.69 10622.16 95.50 o -1 1 2 9673.25 9220.72 464.97 o 1 1 2 23311.07 24703.32 242.42 o 3 1 2 38452.36 38179.95 374.75 o 5 1 2 2237.42 2174.08 31.49 o 7 1 2 257.26 241.17 20.79 o 9 1 2 1617.64 1512.00 25.54 o 11 1 2 231.28 319.99 22.89 o 13 1 2 1695.78 1660.27 90.81 o 15 1 2 296.98 280.47 33.94 o 17 1 2 397.43 385.02 41.51 o 19 1 2 527.77 348.31 40.75 o 21 1 2 458.08 518.48 52.27 o -24 2 2 1181.36 1314.20 106.38 o -22 2 2 1423.44 1472.42 70.14 o -20 2 2 2555.72 2563.13 81.63 o -18 2 2 51.59 93.55 60.33 o -16 2 2 458.73 413.98 30.44 o -14 2 2 509.03 590.80 31.17 o -12 2 2 1376.03 1424.83 32.19 o -10 2 2 1851.08 1707.98 32.02 o -8 2 2 16978.52 17778.49 147.43 o -6 2 2 6865.99 7358.53 66.00 o -4 2 2 3958.99 4287.38 46.55 o -2 2 2 64099.90 66910.52 656.95 o 0 2 2 4895.05 5284.81 60.60 o 2 2 2 7438.33 7696.26 85.89 o 4 2 2 431.31 392.01 22.07 o 6 2 2 779.39 570.08 17.76 o 8 2 2 9613.09 9877.48 104.41 o 10 2 2 4869.00 4759.97 64.30 o 12 2 2 2625.10 2501.69 47.13 o 14 2 2 511.57 373.58 37.14 o 16 2 2 5322.27 5234.08 219.25 o 18 2 2 4614.92 4719.41 188.76 o 20 2 2 2498.15 2815.82 179.03 o 22 2 2 168.43 159.57 51.89 o -23 3 2 119.03 112.87 34.71 o -21 3 2 276.80 260.33 44.11 o -19 3 2 272.06 193.35 33.40 o -17 3 2 844.30 751.90 54.26 o -15 3 2 6960.29 6900.45 107.31 o -13 3 2 3905.59 4001.93 71.81 o -11 3 2 6211.49 6172.47 66.25 o -9 3 2 19260.04 18835.60 171.81 o -7 3 2 76034.29 77914.80 594.11 o -5 3 2 104327.26 103796.06 884.72 o -3 3 2 93777.59 95050.81 942.94 o -1 3 2 758.46 691.05 18.28 o 1 3 2 2034.94 1526.72 44.11 o 3 3 2 2656.90 2359.19 38.19 o 5 3 2 23027.26 23165.14 241.43 o 7 3 2 24819.91 24139.71 222.76 o 9 3 2 3500.28 3315.75 50.83 o 11 3 2 5052.78 4919.79 69.49 o 13 3 2 827.66 816.66 32.11 o 15 3 2 1765.11 1675.92 70.70 o 17 3 2 121.36 67.48 28.30 o 19 3 2 2.21 26.32 51.89 o 21 3 2 953.25 1292.83 96.00 o -22 4 2 15.01 58.38 40.22 o -20 4 2 62.01 87.04 28.89 o -18 4 2 466.42 434.77 35.19 o -16 4 2 1547.05 1536.70 51.11 o -14 4 2 4.91 -11.71 15.22 o -12 4 2 405.63 401.00 26.58 o -10 4 2 2397.97 2380.35 35.88 o -8 4 2 85.23 47.34 9.36 o -6 4 2 2530.21 2528.42 36.81 o -4 4 2 4972.08 6134.61 79.86 o -2 4 2 6225.64 7103.27 88.02 o 0 4 2 17363.82 18268.96 235.29 o 2 4 2 20996.00 22554.59 287.13 o 4 4 2 2763.05 3085.60 49.63 o 6 4 2 170.71 178.28 13.28 o 8 4 2 938.51 962.13 27.58 o 10 4 2 1167.91 1103.07 31.49 o 12 4 2 4.08 11.65 13.98 o 14 4 2 341.57 329.31 25.06 o 16 4 2 2491.90 2351.05 81.15 o 18 4 2 811.39 818.93 60.52 o 20 4 2 31.37 92.87 32.73 o -21 5 2 236.57 211.47 57.08 o -19 5 2 6.25 -17.73 23.52 o -17 5 2 5440.31 5353.93 101.79 o -15 5 2 2199.16 2250.02 60.52 o -13 5 2 1827.96 1919.36 71.39 o -11 5 2 6115.04 5815.13 91.64 o -9 5 2 2791.94 2587.82 61.61 o -7 5 2 16728.54 16906.31 163.99 o -5 5 2 5233.27 5218.39 76.09 o -3 5 2 4896.19 4622.97 67.91 o -1 5 2 17223.95 17652.81 194.28 o 1 5 2 9976.93 9715.24 142.63 o 3 5 2 11762.99 11683.45 136.57 o 5 5 2 13901.42 13897.25 160.00 o 7 5 2 5065.50 5452.08 71.98 o 9 5 2 110.26 115.55 15.47 o 11 5 2 179.32 126.29 32.71 o 13 5 2 66.68 66.59 20.66 o 15 5 2 1059.63 1017.91 48.61 o 17 5 2 45.26 81.26 29.90 o 19 5 2 86.60 146.30 37.14 o -20 6 2 3157.55 3122.27 106.87 o -18 6 2 5572.68 5400.53 251.03 o -16 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