#------------------------------------------------------------------------------ #$Date: 2025-03-14 05:04:30 +0200 (Fri, 14 Mar 2025) $ #$Revision: 298434 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/34/2023438.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_2023438 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.74259(8) _cell_length_b 8.74259(8) _cell_length_c 8.74259(8) _exptl_crystal_F_000 1316 _reflns_d_resolution_high 0.3790 _cod_data_source_file dk5135320Ksup14.hkl _cod_data_source_block 320K _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 988.12 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' 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 1 1 1 2388.01 2293.64 12.47 o 0 0 2 19849.50 22065.70 66.95 o 0 2 2 88236.50 98159.60 105.47 o 2 2 2 760022.00 976383.00 923.10 o 1 1 3 6651.97 8439.22 16.76 o 1 3 3 32759.90 34722.70 44.15 o 3 3 3 67685.10 65707.80 143.90 o 0 0 4 831338.00 772941.00 1089.18 o 0 2 4 28249.70 30433.60 39.88 o 2 2 4 37794.10 41301.00 54.87 o 0 4 4 496877.00 469787.00 487.51 o 2 4 4 34006.10 35188.10 49.67 o 4 4 4 315617.00 285720.00 412.75 o 1 1 5 13180.80 12786.50 24.80 o 1 3 5 233.02 219.90 3.04 o 3 3 5 4473.81 5169.38 17.60 o 1 5 5 21590.70 21622.70 41.14 o 3 5 5 4486.99 4444.36 18.18 o 5 5 5 26049.90 25611.50 97.18 o 0 0 6 1027.43 1138.59 18.66 o 0 2 6 75378.50 73978.40 88.44 o 2 2 6 279071.00 254493.00 218.48 o 0 4 6 4651.17 4897.10 17.17 o 2 4 6 42796.50 43137.00 46.12 o 4 4 6 8803.28 9173.95 29.06 o 0 6 6 67957.00 68639.80 142.53 o 2 6 6 122228.00 123048.00 156.72 o 4 6 6 43451.90 43172.40 84.89 o 6 6 6 57710.40 56157.40 207.27 o 1 1 7 7111.61 7171.43 22.78 o 1 3 7 21038.20 20874.20 29.58 o 3 3 7 38392.40 36669.80 65.51 o 1 5 7 351.65 364.62 5.91 o 3 5 7 5019.92 5090.67 17.67 o 5 5 7 502.18 573.66 11.56 o 1 7 7 14813.50 14845.00 47.94 o 3 7 7 24630.20 24618.80 67.77 o 5 7 7 4786.55 4636.09 28.73 o 7 7 7 17145.30 15517.10 100.47 o 0 0 8 223888.00 218353.00 437.46 o 0 2 8 33917.80 33774.60 63.06 o 2 2 8 4885.71 4989.27 22.07 o 0 4 8 151713.00 140911.00 195.66 o 2 4 8 35719.80 35609.00 52.30 o 4 4 8 104719.00 103034.00 166.99 o 0 6 8 12160.60 12458.30 44.67 o 2 6 8 10439.70 10470.40 29.48 o 4 6 8 14324.60 14459.10 37.06 o 6 6 8 13785.40 13274.90 50.86 o 0 8 8 56656.40 57898.60 170.14 o 2 8 8 31569.80 31238.90 85.11 o 4 8 8 40554.70 39394.40 107.49 o 6 8 8 15254.20 14632.00 59.95 o 8 8 8 16899.80 15770.70 117.25 o 1 1 9 4141.67 4037.04 23.58 o 1 3 9 100.16 123.44 5.48 o 3 3 9 1383.17 1560.00 16.63 o 1 5 9 7479.56 7535.43 25.63 o 3 5 9 1625.25 1650.33 13.51 o 5 5 9 9965.16 9777.33 43.43 o 1 7 9 123.28 162.00 7.42 o 3 7 9 1957.37 2034.01 14.94 o 5 7 9 215.17 249.42 8.52 o 7 7 9 2175.77 2150.80 23.98 o 1 9 9 3193.36 3273.83 26.52 o 3 9 9 699.06 706.52 16.29 o 5 9 9 4623.38 4674.98 36.25 o 7 9 9 104.28 138.71 13.08 o 9 9 9 2483.02 2454.79 52.02 o 0 0 10 169.83 248.99 19.58 o 0 2 10 48690.60 46045.60 106.51 o 2 2 10 68940.50 64763.70 131.99 o 0 4 10 139.37 190.43 10.29 o 2 4 10 32789.10 30992.00 57.95 o 4 4 10 938.57 950.41 15.70 o 0 6 10 43776.10 44019.70 107.71 o 2 6 10 34589.10 34681.20 67.09 o 4 6 10 31042.00 29432.20 62.99 o 6 6 10 17661.50 17310.30 68.65 o 0 8 10 2253.96 2280.64 23.89 o 2 8 10 11666.80 11664.10 37.43 o 4 8 10 3224.33 3213.46 21.62 o 6 8 10 12582.30 12009.10 40.41 o 8 8 10 4666.61 4505.98 39.04 o 0 10 10 29780.60 30414.30 123.53 o 2 10 10 11443.40 12035.70 54.37 o 4 10 10 22470.90 22275.90 84.32 o 6 10 10 5909.22 5595.02 41.17 o 8 10 10 10650.00 10264.20 66.81 o 10 10 10 1948.55 1964.28 58.09 o 1 1 11 785.54 725.28 13.50 o 1 3 11 3845.16 3741.48 19.35 o 3 3 11 8476.56 8166.15 42.05 o 1 5 11 5.41 88.08 8.69 o 3 5 11 785.63 753.38 11.14 o 5 5 11 558.55 606.07 15.86 o 1 7 11 3604.19 3566.36 21.62 o 3 7 11 6856.66 6761.70 29.85 o 5 7 11 1088.70 1046.15 14.01 o 7 7 11 5694.21 5425.04 39.31 o 1 9 11 3.74 76.44 10.38 o 3 9 11 388.57 382.17 10.97 o 5 9 11 300.19 300.64 10.89 o 7 9 11 588.92 558.48 13.00 o 9 9 11 180.17 185.29 16.45 o 1 11 11 1037.34 1083.87 21.78 o 3 11 11 2334.38 2360.61 30.23 o 5 11 11 244.13 257.77 17.89 o 7 11 11 2196.51 2192.67 29.72 o 9 11 11 142.63 174.07 15.95 o 11 11 11 897.25 876.37 38.74 o 0 0 12 54418.70 50448.70 233.23 o 0 2 12 20443.80 19541.30 65.58 o 2 2 12 676.46 607.36 14.68 o 0 4 12 39843.40 37921.60 102.57 o 2 4 12 20647.30 19894.90 50.63 o 4 4 12 29299.50 28328.30 91.48 o 0 6 12 9687.75 9754.40 49.17 o 2 6 12 2238.99 2156.76 17.90 o 4 6 12 10354.70 10102.90 38.26 o 6 6 12 3656.81 3571.01 33.79 o 0 8 12 17582.40 18078.50 70.26 o 2 8 12 18247.30 18769.40 52.37 o 4 8 12 13013.90 12680.40 45.84 o 6 8 12 10245.90 9898.92 39.62 o 8 8 12 5797.43 5544.61 52.58 o 0 10 12 2815.26 2897.76 30.57 o 2 10 12 3416.48 3398.31 24.33 o 4 10 12 3327.54 3336.49 26.10 o 6 10 12 4216.99 4185.74 30.50 o 8 10 12 3983.18 3932.30 30.33 o 10 10 12 4216.02 4258.02 45.96 o 0 12 12 6407.95 6807.11 65.45 o 2 12 12 11816.30 12928.90 68.53 o 4 12 12 4763.23 4811.30 44.54 o 6 12 12 7332.50 7483.76 51.09 o 8 12 12 2108.16 2175.20 34.70 o 10 12 12 3340.74 3356.86 35.73 o 12 12 12 751.75 775.31 39.83 o 1 1 13 68.61 119.05 11.56 o 1 3 13 320.80 343.01 10.21 o 3 3 13 1727.95 1729.49 23.89 o 1 5 13 657.41 701.53 12.57 o 3 5 13 5.26 91.12 11.56 o 5 5 13 1495.36 1505.33 24.48 o 1 7 13 589.26 608.86 12.15 o 3 7 13 1838.88 1825.64 18.24 o 5 7 13 50.11 107.49 11.56 o 7 7 13 1849.38 1801.35 30.90 o 1 9 13 356.29 400.81 11.56 o 3 9 13 2.54 74.16 14.09 o 5 9 13 858.75 878.22 17.05 o 7 9 13 30.46 82.09 13.33 o 9 9 13 537.27 502.94 19.66 o 1 11 13 123.46 143.77 10.55 o 3 11 13 610.69 630.38 14.94 o 5 11 13 0.75 57.37 13.84 o 7 11 13 702.78 733.53 16.71 o 9 11 13 0.70 48.01 13.50 o 11 11 13 258.62 255.58 17.55 o 1 13 13 7.38 69.52 17.21 o 3 13 13 81.04 102.43 15.52 o 5 13 13 124.89 138.46 14.85 o 7 13 13 153.13 156.77 15.02 o 9 13 13 84.90 106.06 14.43 o 11 13 13 36.86 71.46 14.93 o 13 13 13 1.58 15.61 31.05 < 0 0 14 78.40 138.88 26.32 o 0 2 14 19921.00 19058.50 76.34 o 2 2 14 18413.30 17911.00 75.12 o 0 4 14 13.19 92.81 14.68 o 2 4 14 14656.20 14260.90 46.71 o 4 4 14 178.95 201.07 14.68 o 0 6 14 18875.70 18740.90 80.99 o 2 6 14 10283.70 10333.70 40.04 o 4 6 14 14342.90 14269.70 50.70 o 6 6 14 5660.54 5614.75 50.47 o 0 8 14 553.59 576.53 19.92 o 2 8 14 6456.26 6516.17 36.36 o 4 8 14 890.59 912.08 16.79 o 6 8 14 6888.74 6769.25 37.04 o 8 8 14 1585.92 1523.21 25.83 o 0 10 14 14532.50 15738.90 79.45 o 2 10 14 3937.80 4064.29 28.64 o 4 10 14 11491.40 11773.40 48.87 o 6 10 14 2089.68 2134.16 23.89 o 8 10 14 6121.03 6079.57 31.87 o 10 10 14 704.49 730.49 20.51 o 0 12 14 935.83 963.06 23.72 o 2 12 14 2352.46 2484.00 23.56 o 4 12 14 1188.72 1238.13 16.71 o 6 12 14 2765.64 2808.85 22.04 o 8 12 14 1631.85 1588.80 18.32 o 10 12 14 2750.91 2745.13 22.13 o 12 12 14 1540.54 1424.79 27.35 o 0 14 14 8224.53 8345.08 73.26 o 2 14 14 1564.38 1602.19 24.65 o 4 14 14 6690.57 6951.60 48.03 o 6 14 14 824.34 810.43 19.24 o 8 14 14 3829.30 3837.70 37.09 o 10 14 14 270.74 267.31 16.12 o 1 1 15 33.15 104.62 15.52 o 1 3 15 174.49 175.92 10.04 o 3 3 15 937.58 957.24 21.27 o 1 5 15 362.65 389.17 12.32 o 3 5 15 3.51 69.94 13.25 o 5 5 15 876.33 900.42 23.97 o 1 7 15 325.39 342.42 12.91 o 3 7 15 1043.42 1042.27 15.95 o 5 7 15 24.31 79.90 12.91 o 7 7 15 1089.73 1069.55 22.11 o 1 9 15 230.25 244.61 12.15 o 3 9 15 3.19 68.51 14.17 o 5 9 15 565.99 558.81 13.92 o 7 9 15 12.89 64.29 12.07 o 9 9 15 386.62 356.35 16.79 o 1 11 15 63.07 101.25 11.14 o 3 11 15 353.78 369.76 11.73 o 5 11 15 2.36 59.31 12.23 o 7 11 15 418.55 429.85 11.90 o 9 11 15 2.66 40.08 11.81 o 11 11 15 147.72 162.00 14.68 o 1 13 15 9.47 50.12 11.90 o 3 13 15 41.20 79.14 9.79 o 5 13 15 101.51 108.67 9.87 o 7 13 15 84.24 89.52 9.03 o 9 13 15 74.17 68.17 9.28 o 11 13 15 16.19 33.75 14.01 < 1 15 15 13.64 43.28 16.20 < 3 15 15 16.99 53.91 14.68 o 5 15 15 90.09 88.25 13.92 o 7 15 15 41.64 65.22 15.52 o 9 15 15 68.36 25.06 23.46 < 0 0 16 16674.30 15081.90 166.29 o 0 2 16 7081.22 7038.22 55.23 o 2 2 16 386.05 394.74 20.00 o 0 4 16 12919.40 12591.20 76.44 o 2 4 16 7394.19 7629.37 41.19 o 4 4 16 9987.61 10008.90 56.72 o 0 6 16 3836.48 4004.42 37.51 o 2 6 16 928.32 902.89 16.54 o 4 6 16 4182.15 4272.22 30.33 o 6 6 16 1473.15 1480.36 25.66 o 0 8 16 6511.57 6791.11 48.79 o 2 8 16 7276.55 7566.00 35.52 o 4 8 16 4990.31 5268.08 34.40 o 6 8 16 4471.77 4628.71 29.91 o 8 8 16 2415.48 2450.58 30.57 o 0 10 16 1379.46 1477.60 25.07 o 2 10 16 1423.66 1482.77 17.30 o 4 10 16 1625.17 1669.09 17.81 o 6 10 16 1819.56 1794.72 18.66 o 8 10 16 1999.61 2004.11 19.50 o 10 10 16 1953.06 1927.87 26.34 o 0 12 16 2728.87 2834.29 32.01 o 2 12 16 5459.89 5680.90 30.34 o 4 12 16 2070.16 2109.44 19.25 o 6 12 16 3586.51 3572.17 23.74 o 8 12 16 965.65 1007.72 15.11 o 10 12 16 1782.02 1675.37 22.04 o 0 14 16 557.49 552.14 16.03 o 2 14 16 1100.31 1136.14 15.02 o 4 14 16 689.71 658.84 13.59 o 6 14 16 1326.00 1286.93 19.75 o 8 14 16 925.45 833.64 24.14 o 0 16 16 1303.72 1435.46 68.04 o 2 16 16 2842.72 2971.28 63.01 o 4 16 16 1002.46 999.04 80.27 o 1 1 17 140.30 151.45 14.68 o 1 3 17 639.73 613.09 14.94 o 3 3 17 1434.60 1416.02 26.00 o 1 5 17 0.52 63.87 14.09 o 3 5 17 165.41 189.09 10.55 o 5 5 17 85.88 119.30 16.03 o 1 7 17 732.34 770.08 15.78 o 3 7 17 1422.59 1473.32 20.43 o 5 7 17 257.86 270.43 11.14 o 7 7 17 1382.89 1455.14 24.39 o 1 9 17 0.38 59.90 12.40 o 3 9 17 108.61 125.89 9.62 o 5 9 17 57.10 77.79 10.12 o 7 9 17 173.35 178.96 9.96 o 9 9 17 38.91 71.38 13.75 o 1 11 17 281.21 292.71 10.80 o 3 11 17 633.13 643.55 12.91 o 5 11 17 75.77 87.92 9.37 o 7 11 17 653.18 643.98 13.08 o 9 11 17 51.92 75.94 11.14 o 11 11 17 302.55 278.04 29.53 o 1 13 17 47.02 59.57 9.87 o 3 13 17 201.61 196.85 9.87 o 5 13 17 0.52 33.58 11.98 < 7 13 17 241.41 213.90 12.99 o 1 15 17 23.36 49.53 17.89 < 3 15 17 119.48 148.50 23.71 o 0 0 18 14.39 77.71 31.81 < 0 2 18 5932.71 5608.54 44.47 o 2 2 18 6771.98 6527.14 56.07 o 0 4 18 90.00 124.37 16.45 o 2 4 18 4541.23 4591.00 32.11 o 4 4 18 213.82 228.66 14.93 o 0 6 18 6092.01 6261.87 44.13 o 2 6 18 4197.10 4228.79 26.61 o 4 6 18 4782.41 4921.07 28.22 o 6 6 18 2545.91 2606.30 29.64 o 0 8 18 402.74 403.01 16.54 o 2 8 18 2195.23 2356.59 21.11 o 4 8 18 566.39 562.69 12.66 o 6 8 18 2481.67 2594.07 20.94 o 8 8 18 903.20 856.46 19.75 o 0 10 18 5305.96 5531.00 43.19 o 2 10 18 1894.08 1927.13 19.76 o 4 10 18 4284.95 4447.55 27.12 o 6 10 18 1105.52 1103.39 15.78 o 8 10 18 2400.95 2412.20 24.91 o 10 10 18 447.59 383.20 24.73 o 0 12 18 589.71 541.60 18.99 o 2 12 18 885.50 924.40 16.04 o 4 12 18 716.68 675.31 15.61 o 6 12 18 1085.25 1126.14 21.19 o 8 12 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