#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228096.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_2228096_Fobs loop_ _publ_author_name 'Shi, Yang' 'Zhang, Ru-Fen' 'Ma, Chun-Lin' _publ_section_title ; Bis(4,6-dimethylpyrimidine-2-thiolato)dimethyltin(IV) ; _journal_coeditor_code XU5005 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1174 _journal_volume 66 _journal_year 2010 _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 91.001 _cell_angle_gamma 90.000 _cell_length_a 10.5787 _cell_length_b 26.7307 _cell_length_c 13.3933 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file xu5005Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040726b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 550.31 _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 0 470.50 498.02 34.81 o 4 0 0 37641.27 36973.38 844.14 o 6 0 0 6607.00 6625.37 224.36 o 8 0 0 8447.81 8339.34 284.85 o 10 0 0 855.27 805.97 74.68 o 12 0 0 1998.23 2050.25 173.65 o 1 1 0 133.97 158.57 9.76 o 2 1 0 5423.45 6021.81 170.12 o 3 1 0 8038.49 8497.89 353.41 o 4 1 0 5199.12 5828.87 128.25 o 5 1 0 8268.22 8861.50 224.04 o 6 1 0 13821.39 14818.36 285.30 o 7 1 0 3199.89 3417.01 112.87 o 8 1 0 2402.22 2252.18 74.94 o 9 1 0 827.90 874.72 80.18 o 10 1 0 903.76 996.72 82.11 o 1 2 0 4240.14 4636.53 80.70 o 2 2 0 18187.93 19202.34 246.39 o 3 2 0 5035.96 5017.98 84.47 o 4 2 0 823.13 856.58 62.19 o 5 2 0 8617.62 9560.67 280.18 o 6 2 0 30.49 16.06 21.63 o 7 2 0 859.08 911.46 52.20 o 8 2 0 709.68 758.10 56.01 o 9 2 0 1745.37 1692.37 70.88 o 10 2 0 1079.98 1143.06 72.28 o 11 2 0 221.09 188.52 60.35 o 1 3 0 16973.96 17414.67 228.16 o 2 3 0 2205.45 2411.84 59.70 o 3 3 0 16.67 7.01 10.35 o 4 3 0 34826.62 37143.41 474.39 o 5 3 0 8105.51 8638.81 144.61 o 6 3 0 5313.03 5160.28 106.66 o 7 3 0 159.36 131.20 33.88 o 8 3 0 863.35 945.67 78.78 o 9 3 0 27.26 21.97 32.80 o 10 3 0 110.35 88.80 37.26 o 11 3 0 54.46 153.87 52.50 o 0 4 0 61963.69 53159.63 1150.85 o 1 4 0 12504.28 12994.45 175.16 o 2 4 0 114.07 111.42 11.27 o 3 4 0 71.76 68.67 19.14 o 4 4 0 36.37 62.47 37.39 o 5 4 0 16142.66 18086.47 259.55 o 6 4 0 1827.84 2019.91 64.01 o 7 4 0 10960.83 11282.91 192.32 o 8 4 0 470.49 458.95 49.32 o 9 4 0 40.49 35.51 33.61 o 10 4 0 156.67 121.87 36.91 o 11 4 0 3095.95 3097.88 139.03 o 12 4 0 155.79 263.24 109.55 o 1 5 0 6149.96 6810.56 176.92 o 2 5 0 8607.17 8913.35 133.03 o 3 5 0 7649.58 8191.29 124.35 o 4 5 0 35763.77 34909.03 784.14 o 5 5 0 15630.60 16729.93 480.23 o 6 5 0 359.23 265.78 33.57 o 7 5 0 964.37 969.72 54.25 o 8 5 0 8650.26 8531.62 164.98 o 9 5 0 1.52 -0.01 35.20 o 10 5 0 1233.01 1155.92 76.70 o 11 5 0 180.29 159.91 82.69 o 12 5 0 9.70 -2.12 86.61 o 0 6 0 0.34 2.57 12.50 o 1 6 0 2536.43 2734.03 65.83 o 2 6 0 80531.72 73681.77 1090.61 o 3 6 0 15200.57 15229.26 184.34 o 4 6 0 4824.69 4848.52 119.87 o 5 6 0 51.36 37.30 25.86 o 6 6 0 580.18 562.22 34.43 o 7 6 0 31.84 50.41 23.73 o 8 6 0 1850.24 1868.18 63.61 o 9 6 0 6664.98 6211.05 220.73 o 10 6 0 3063.27 3111.07 108.34 o 11 6 0 12.10 4.40 58.39 o 12 6 0 19.85 -40.54 84.92 o 1 7 0 11.91 -11.86 11.86 o 2 7 0 2004.56 1962.90 58.57 o 3 7 0 12295.84 11358.06 144.32 o 4 7 0 6795.40 6790.94 102.02 o 5 7 0 5877.56 5831.12 96.21 o 6 7 0 375.66 418.50 31.77 o 7 7 0 4417.32 4190.32 87.05 o 8 7 0 4206.52 4238.38 93.40 o 9 7 0 120.33 196.56 46.93 o 10 7 0 352.64 492.39 75.79 o 11 7 0 92.91 146.88 61.30 o 12 7 0 53.16 42.25 100.84 o 0 8 0 15680.25 15571.14 266.71 o 1 8 0 836.75 1017.81 72.44 o 2 8 0 548.74 541.61 27.73 o 3 8 0 7.80 1.48 11.88 o 4 8 0 33059.05 33319.91 517.39 o 5 8 0 3327.16 3301.05 99.66 o 6 8 0 515.78 548.77 34.98 o 7 8 0 960.38 875.73 43.45 o 8 8 0 412.82 434.42 85.13 o 9 8 0 13.86 8.35 40.54 o 10 8 0 22.87 4.25 54.28 o 11 8 0 622.89 836.23 96.50 o 12 8 0 759.99 976.93 157.30 o 1 9 0 3400.94 3408.23 70.29 o 2 9 0 8202.66 8111.66 133.83 o 3 9 0 25593.91 25488.62 298.22 o 4 9 0 5209.34 5024.56 83.08 o 5 9 0 2260.36 2305.64 54.26 o 6 9 0 3995.62 3751.68 141.07 o 7 9 0 1962.59 1866.60 84.20 o 8 9 0 119.58 86.95 38.28 o 9 9 0 1046.01 1175.32 74.01 o 10 9 0 33.83 -11.47 48.51 o 11 9 0 436.44 463.54 145.95 o 12 9 0 356.07 410.78 123.98 o 0 10 0 44.94 15.97 18.92 o 1 10 0 6729.04 6656.03 115.07 o 2 10 0 49.14 36.34 17.75 o 3 10 0 30881.77 30831.08 496.44 o 4 10 0 21.70 20.91 17.21 o 5 10 0 3352.03 2876.58 61.73 o 6 10 0 718.07 778.23 69.90 o 7 10 0 945.59 928.95 60.61 o 8 10 0 4.77 -34.33 34.33 o 9 10 0 9044.46 8815.46 189.69 o 10 10 0 85.55 45.07 55.52 o 11 10 0 4.24 -25.92 73.45 o 1 11 0 13726.81 14128.64 211.84 o 2 11 0 12417.95 13028.81 211.49 o 3 11 0 30225.05 29955.23 413.18 o 4 11 0 4624.13 4879.67 91.57 o 5 11 0 2164.24 2133.45 53.36 o 6 11 0 3332.12 3168.61 119.98 o 7 11 0 1809.29 1680.33 111.41 o 8 11 0 755.81 750.22 66.05 o 9 11 0 0.54 32.92 41.22 o 10 11 0 175.24 137.79 62.74 o 11 11 0 419.37 542.45 87.36 o 0 12 0 48.08 39.26 23.95 o 1 12 0 40650.40 40172.99 536.50 o 2 12 0 70.78 126.84 26.12 o 3 12 0 461.28 388.67 38.20 o 4 12 0 1545.12 1742.20 54.88 o 5 12 0 3490.50 3428.46 92.75 o 6 12 0 157.10 157.23 37.41 o 7 12 0 10420.04 10481.46 335.85 o 8 12 0 578.32 692.58 63.85 o 9 12 0 218.72 154.07 47.96 o 10 12 0 6.61 -36.98 62.31 o 11 12 0 1303.06 1329.73 107.44 o 1 13 0 11281.36 11877.32 332.21 o 2 13 0 4180.25 4238.49 129.99 o 3 13 0 5186.61 5073.09 228.42 o 4 13 0 3048.98 2830.26 109.76 o 5 13 0 6414.59 6174.93 180.80 o 6 13 0 28.43 33.73 33.09 o 7 13 0 1663.75 1755.11 78.85 o 8 13 0 1935.08 1793.08 84.43 o 9 13 0 36.85 -8.46 40.74 o 10 13 0 107.58 62.35 62.14 o 11 13 0 11.52 -44.21 51.63 o 0 14 0 629.59 619.00 51.23 o 1 14 0 355.54 549.65 51.27 o 2 14 0 37241.88 37560.12 511.70 o 3 14 0 2441.76 2435.89 73.08 o 4 14 0 1357.22 1489.35 60.65 o 5 14 0 0.02 -21.61 27.42 o 6 14 0 0.34 19.46 35.26 o 7 14 0 45.77 28.91 49.32 o 8 14 0 415.19 440.91 59.71 o 9 14 0 4.59 -44.07 44.07 o 10 14 0 1160.33 1325.27 111.94 o 11 14 0 83.41 104.98 60.27 o 1 15 0 7168.49 7357.86 140.16 o 2 15 0 467.92 548.70 54.64 o 3 15 0 242.87 200.64 33.90 o 4 15 0 2405.12 2210.50 75.10 o 5 15 0 5995.28 6072.17 137.73 o 6 15 0 3217.08 3149.85 108.17 o 7 15 0 1799.68 1830.07 84.42 o 8 15 0 1377.41 1293.05 76.74 o 9 15 0 27.82 -74.63 81.09 o 10 15 0 53.29 71.27 60.17 o 11 15 0 151.49 126.58 67.45 o 0 16 0 20476.65 20437.04 375.44 o 1 16 0 8957.24 8490.44 158.20 o 2 16 0 363.89 406.07 41.86 o 3 16 0 4.11 -22.30 22.30 o 4 16 0 1643.37 1547.31 67.29 o 5 16 0 648.36 802.76 62.52 o 6 16 0 11.53 68.40 41.67 o 7 16 0 6815.85 7029.44 333.11 o 8 16 0 387.76 363.25 60.33 o 9 16 0 2.79 -47.27 47.27 o 10 16 0 215.59 188.82 100.41 o 1 17 0 8062.46 8074.84 155.50 o 2 17 0 1157.64 1076.29 77.41 o 3 17 0 4809.14 4808.60 126.09 o 4 17 0 237.01 195.88 50.12 o 5 17 0 191.31 135.99 41.14 o 6 17 0 5050.32 5196.92 165.34 o 7 17 0 142.66 172.87 50.97 o 8 17 0 3.95 -40.71 40.71 o 9 17 0 20.79 -24.27 50.13 o 10 17 0 251.59 154.91 68.89 o 0 18 0 1.70 17.44 35.42 o 1 18 0 5010.78 4977.03 116.27 o 2 18 0 10.48 46.58 31.08 o 3 18 0 4417.73 4291.98 111.34 o 4 18 0 6.05 -22.68 30.10 o 5 18 0 3533.66 3352.33 105.97 o 6 18 0 102.20 145.26 47.70 o 7 18 0 304.28 317.21 56.91 o 8 18 0 18.81 24.87 43.70 o 9 18 0 1744.34 1722.96 126.00 o 10 18 0 2.51 -46.13 57.64 o 1 19 0 1277.46 1352.62 77.60 o 2 19 0 1786.37 1813.88 72.89 o 3 19 0 2568.13 2628.05 96.63 o 4 19 0 611.59 652.11 60.35 o 5 19 0 409.76 440.73 55.70 o 6 19 0 7390.17 7337.36 171.82 o 7 19 0 1702.88 1684.34 85.76 o 8 19 0 51.76 -5.44 42.20 o 9 19 0 176.29 242.67 67.64 o 10 19 0 93.05 71.76 62.89 o 0 20 0 15609.59 15315.84 317.54 o 1 20 0 136.11 191.92 41.06 o 2 20 0 488.74 540.59 54.65 o 3 20 0 24.92 107.33 40.15 o 4 20 0 967.26 1082.76 74.33 o 5 20 0 97.56 62.95 41.45 o 6 20 0 26.52 116.26 47.11 o 7 20 0 0.81 -38.15 38.15 o 8 20 0 112.24 100.49 59.33 o 9 20 0 40.81 39.12 54.90 o 1 21 0 55.19 14.47 34.64 o 2 21 0 35.66 107.50 48.14 o 3 21 0 1516.78 1437.48 73.44 o 4 21 0 3125.25 3042.44 102.05 o 5 21 0 1053.62 1124.76 80.57 o 6 21 0 1506.65 1433.06 83.93 o 7 21 0 76.32 106.09 48.52 o 8 21 0 1008.90 989.90 101.31 o 9 21 0 0.40 -55.15 55.15 o 0 22 0 96.85 -6.61 53.07 o 1 22 0 418.32 352.17 50.18 o 2 22 0 12074.48 11838.81 248.65 o 3 22 0 524.99 574.77 61.21 o 4 22 0 136.86 137.47 45.79 o 5 22 0 283.56 269.80 51.28 o 6 22 0 126.64 98.47 48.06 o 7 22 0 184.16 63.46 47.97 o 8 22 0 159.16 129.45 60.42 o 9 22 0 153.40 235.54 76.18 o 1 23 0 1334.48 1301.19 69.24 o 2 23 0 198.50 418.84 68.66 o 3 23 0 537.46 550.42 65.57 o 4 23 0 3022.67 2956.46 105.15 o 5 23 0 1209.40 1289.10 79.17 o 6 23 0 200.07 215.64 55.55 o 7 23 0 122.39 115.69 51.59 o 8 23 0 231.84 246.41 99.56 o 0 24 0 67.51 -27.17 62.40 o 1 24 0 891.28 913.73 71.12 o 2 24 0 280.31 246.08 51.08 o 3 24 0 148.88 192.38 49.36 o 4 24 0 73.92 147.52 46.69 o 5 24 0 379.89 464.78 97.94 o 6 24 0 62.61 -15.55 43.45 o 7 24 0 503.99 456.36 69.05 o 8 24 0 165.09 119.68 84.70 o 1 25 0 1454.00 1467.68 76.80 o 2 25 0 841.04 884.19 76.20 o 3 25 0 1001.95 1194.40 83.57 o 4 25 0 1020.11 1232.70 86.59 o 5 25 0 616.95 619.36 68.77 o 6 25 0 234.38 232.31 54.89 o 7 25 0 2.82 -48.76 48.76 o 0 26 0 55.26 -58.80 58.80 o 1 26 0 30.02 66.51 43.45 o 2 26 0 1245.41 1365.34 80.90 o 3 26 0 543.83 678.30 70.36 o 4 26 0 143.50 72.56 45.12 o 5 26 0 128.04 91.05 47.82 o 6 26 0 9.23 -40.20 40.20 o 7 26 0 29.44 -12.87 57.78 o 1 27 0 39.97 69.18 44.30 o 2 27 0 288.34 378.81 58.93 o 3 27 0 715.10 746.93 79.64 o 4 27 0 253.74 161.67 51.31 o 5 27 0 32.46 -0.37 43.50 o 6 27 0 559.05 544.51 101.32 o 0 28 0 1863.75 1874.27 160.27 o 1 28 0 336.07 287.41 88.94 o 2 28 0 25.14 9.13 45.11 o 3 28 0 39.00 48.01 43.80 o 4 28 0 880.87 883.25 110.75 o 5 28 0 12.39 36.75 43.49 o 1 29 0 10.92 23.40 56.02 o 2 29 0 222.76 288.95 76.91 o 3 29 0 292.03 267.59 54.26 o 4 29 0 7.03 -41.30 41.30 o 5 29 0 66.19 0.28 48.90 o 0 30 0 8.32 -15.07 82.37 o 1 30 0 29.89 35.42 60.77 o 2 30 0 295.46 336.34 63.85 o 3 30 0 487.04 399.73 63.25 o 4 30 0 1.49 -38.72 38.72 o 1 31 0 568.05 595.59 88.49 o 2 31 0 85.70 111.94 50.22 o -11 0 1 2699.07 2335.11 178.19 o -9 0 1 2141.51 1712.08 135.87 o -7 0 1 28103.31 28157.94 714.24 o -5 0 1 13106.53 13710.28 377.82 o -3 0 1 12520.56 13346.68 340.88 o -1 0 1 25290.31 23938.90 1068.61 o 1 0 1 50741.41 46901.88 995.27 o 3 0 1 249.86 299.32 33.54 o 5 0 1 8191.33 8332.55 239.21 o 7 0 1 30541.40 30472.60 739.71 o 9 0 1 3465.85 3010.96 107.27 o 11 0 1 4856.23 5001.40 242.61 o -11 1 1 751.40 647.65 79.62 o -10 1 1 3.87 -32.75 32.75 o -9 1 1 4.28 -42.29 42.29 o -8 1 1 6104.54 5983.29 480.12 o -7 1 1 4021.36 4178.74 310.00 o -6 1 1 2083.99 1934.28 105.18 o -5 1 1 7413.34 7706.68 173.27 o -4 1 1 9743.24 9363.20 190.09 o -3 1 1 7846.53 8729.09 170.95 o -2 1 1 2205.72 2458.13 63.26 o -1 1 1 36356.83 35203.98 1315.56 o 1 1 1 10094.36 10627.13 350.01 o 2 1 1 3533.84 3563.59 48.46 o 3 1 1 22552.04 25308.56 334.16 o 4 1 1 9819.88 10160.70 148.39 o 5 1 1 15164.73 16096.63 226.44 o 6 1 1 204.80 248.87 28.71 o 7 1 1 434.97 466.63 42.43 o 8 1 1 1306.63 1310.22 58.99 o 9 1 1 219.33 167.65 30.97 o 10 1 1 72.23 26.54 69.20 o 11 1 1 57.37 92.75 62.40 o 12 1 1 1.45 -53.74 53.74 o -11 2 1 157.94 96.11 48.08 o -10 2 1 236.35 152.06 46.36 o -9 2 1 4082.67 3804.30 154.78 o -8 2 1 270.55 243.08 77.26 o -7 2 1 1292.89 1359.27 80.76 o -6 2 1 2451.22 2419.62 91.18 o -5 2 1 5478.31 6122.18 149.41 o -4 2 1 9.12 0.33 17.94 o -3 2 1 44900.89 42561.85 874.60 o -2 2 1 38514.46 35414.33 1238.18 o -1 2 1 205.18 213.47 15.49 o 0 2 1 22.62 42.49 28.87 o 1 2 1 21556.73 21578.44 1039.95 o 2 2 1 30230.72 30803.79 715.64 o 3 2 1 12068.11 13092.37 153.55 o 4 2 1 167.89 149.13 16.20 o 5 2 1 1707.09 1625.57 73.23 o 6 2 1 48.18 12.29 21.52 o 7 2 1 333.13 444.49 41.22 o 8 2 1 5505.84 5435.00 103.15 o 9 2 1 5165.42 4840.54 101.08 o 10 2 1 374.10 432.60 51.15 o 11 2 1 7.98 -14.59 63.36 o 12 2 1 3.21 -80.25 80.25 o -12 3 1 12.32 -33.50 59.23 o -11 3 1 36.26 8.57 42.11 o -10 3 1 4.68 -34.02 34.02 o -9 3 1 2275.66 2070.70 101.02 o -8 3 1 2746.39 2720.35 104.39 o -7 3 1 10193.94 9874.36 177.20 o -6 3 1 4663.51 4557.09 101.77 o -5 3 1 18795.72 19633.64 358.31 o -4 3 1 572.93 752.30 45.40 o -3 3 1 15482.55 16136.41 278.85 o -2 3 1 9395.18 9990.90 250.67 o -1 3 1 459.87 434.20 15.10 o 0 3 1 4318.40 4448.89 77.82 o 1 3 1 15945.23 16673.32 198.98 o 2 3 1 2751.18 2788.69 58.05 o 3 3 1 38470.56 38701.81 491.82 o 4 3 1 834.06 863.32 36.39 o 5 3 1 19172.81 20660.67 245.34 o 6 3 1 8230.33 8549.02 182.50 o 7 3 1 2728.53 2828.31 67.75 o 8 3 1 4428.28 4652.19 94.23 o 9 3 1 370.29 479.06 57.48 o 10 3 1 309.03 318.66 58.84 o 11 3 1 361.31 340.29 97.45 o 12 3 1 441.55 410.14 119.52 o -12 4 1 1524.96 1348.66 135.44 o -11 4 1 435.89 565.74 63.33 o -10 4 1 191.56 147.28 39.33 o -9 4 1 329.26 306.26 52.89 o -8 4 1 4137.72 3985.08 107.30 o -7 4 1 5818.96 5512.23 123.32 o -6 4 1 22.85 18.07 22.37 o -5 4 1 3610.83 3720.53 74.10 o -4 4 1 32725.58 34085.70 658.04 o -3 4 1 11.16 31.65 12.04 o -2 4 1 3668.47 3879.05 81.98 o -1 4 1 21078.80 21496.32 241.60 o 0 4 1 302836.53 202472.56 6971.27 o 1 4 1 3161.28 3457.31 62.18 o 2 4 1 9036.82 9026.73 127.51 o 3 4 1 2606.33 2527.00 52.03 o 4 4 1 17690.51 19188.93 264.20 o 5 4 1 7787.21 8094.35 135.98 o 6 4 1 5772.14 5692.91 128.02 o 7 4 1 9853.01 9898.38 172.26 o 8 4 1 925.70 925.01 57.75 o 9 4 1 2374.55 2245.67 90.64 o 10 4 1 222.42 185.99 73.24 o 12 4 1 820.44 802.86 149.66 o -12 5 1 284.58 308.66 109.33 o -11 5 1 740.43 809.55 73.25 o -10 5 1 482.68 436.36 49.13 o -9 5 1 629.23 677.35 52.53 o -8 5 1 48.03 82.21 29.41 o -7 5 1 172.63 156.70 28.84 o -6 5 1 3997.49 3803.05 80.39 o -5 5 1 1375.97 1210.85 41.45 o -4 5 1 14339.48 14960.59 320.98 o -3 5 1 30593.20 30670.11 762.79 o -2 5 1 5446.73 5579.87 93.48 o -1 5 1 10197.28 10580.38 128.93 o 0 5 1 9943.97 10504.42 125.30 o 1 5 1 4584.19 4855.24 65.97 o 2 5 1 3390.06 3433.40 53.42 o 3 5 1 29158.39 29674.60 522.90 o 4 5 1 2142.08 2435.90 73.88 o 5 5 1 3062.74 3231.35 74.27 o 6 5 1 5380.25 5480.59 139.86 o 7 5 1 7093.70 7445.19 157.37 o 8 5 1 2865.25 2799.60 129.31 o 9 5 1 99.85 86.82 39.32 o 10 5 1 1265.35 1259.70 121.01 o 11 5 1 865.44 948.28 150.72 o 12 5 1 387.73 469.89 91.85 o -12 6 1 8.69 -46.27 80.04 o -11 6 1 160.92 174.39 50.91 o -10 6 1 2947.72 2784.37 102.39 o 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