#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229918.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_2229918_Fobs loop_ _publ_author_name 'Zhang, Jing' 'Li, Ping' 'Liu, Zhi-Hong' 'Ng, Seik Weng' _publ_section_title ; Hemipotassium hemirubidium digallium(III) manganese(II) tris(phosphate) dihydrate ; _journal_coeditor_code BR2164 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i30 _journal_volume 67 _journal_year 2011 _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 108.527 _cell_angle_gamma 90.000 _cell_length_a 13.5504 _cell_length_b 10.2965 _cell_length_c 8.9072 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file br2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 573.95 _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 1364.12 1207.51 169.99 o 4 0 0 33224.32 36156.29 907.00 o 6 0 0 37570.20 35932.00 1597.46 o 8 0 0 26.12 107.02 24.15 o 10 0 0 16358.69 17040.09 516.11 o 12 0 0 18282.95 18776.61 1364.28 o 14 0 0 2166.50 2096.91 325.92 o 16 0 0 453.57 337.94 63.60 o 1 1 0 9123.68 7811.35 165.22 o 3 1 0 17866.58 17730.88 391.00 o 5 1 0 2867.88 3038.46 71.82 o 7 1 0 1117.32 1020.43 33.02 o 9 1 0 48412.05 49438.34 1016.18 o 11 1 0 5808.25 5861.76 209.78 o 13 1 0 636.10 652.94 47.34 o 15 1 0 1669.31 1561.31 99.00 o 0 2 0 12997.14 12461.59 298.11 o 2 2 0 9872.10 9313.23 165.47 o 4 2 0 4408.21 4505.73 86.90 o 6 2 0 3192.41 3064.09 62.58 o 8 2 0 17369.13 17803.86 393.27 o 10 2 0 1398.51 1437.34 45.20 o 12 2 0 1620.40 1536.72 62.06 o 14 2 0 920.47 936.33 57.76 o 16 2 0 248.02 230.88 46.56 o 1 3 0 50769.27 48454.92 852.19 o 3 3 0 4854.90 4974.67 91.13 o 5 3 0 20357.51 18711.27 405.68 o 7 3 0 11670.15 11228.76 212.40 o 9 3 0 11371.50 11089.91 234.94 o 11 3 0 8224.69 8012.26 208.90 o 13 3 0 1087.00 1065.88 59.74 o 15 3 0 1972.69 1956.64 126.86 o 0 4 0 34311.59 34026.80 812.24 o 2 4 0 1659.76 1231.50 28.47 o 4 4 0 2749.85 2768.85 54.85 o 6 4 0 79.33 122.58 18.11 o 8 4 0 14639.27 13887.75 283.40 o 10 4 0 586.93 639.44 39.86 o 12 4 0 1161.96 1088.14 68.72 o 14 4 0 13.54 -7.34 33.27 o 1 5 0 12756.80 12947.60 232.17 o 3 5 0 8674.99 8263.59 151.16 o 5 5 0 437.87 439.71 18.08 o 7 5 0 635.88 592.32 27.47 o 9 5 0 17479.91 16789.56 364.96 o 11 5 0 2209.67 2127.62 105.90 o 13 5 0 138.10 170.01 38.45 o 15 5 0 796.01 894.11 57.42 o 0 6 0 56239.58 58015.06 1381.20 o 2 6 0 17242.85 17168.09 307.47 o 4 6 0 5644.17 5438.69 104.83 o 6 6 0 1830.39 1725.35 41.74 o 8 6 0 17972.93 17532.58 380.10 o 10 6 0 2869.07 2813.05 99.74 o 12 6 0 3595.35 3754.65 115.29 o 14 6 0 2629.64 2814.70 105.21 o 1 7 0 4964.19 5130.45 98.55 o 3 7 0 37054.54 35126.52 624.55 o 5 7 0 12611.57 12105.32 221.72 o 7 7 0 3142.18 2945.12 68.99 o 9 7 0 13030.18 12887.05 285.77 o 11 7 0 253.74 222.22 37.32 o 13 7 0 5.67 -31.01 59.75 o 0 8 0 204.84 210.03 40.36 o 2 8 0 6776.13 6490.40 130.39 o 4 8 0 16090.21 15621.41 284.84 o 6 8 0 1392.30 1374.07 43.96 o 8 8 0 5841.88 5805.39 139.19 o 10 8 0 6447.82 6506.19 155.56 o 12 8 0 2345.60 2334.20 107.72 o 1 9 0 1579.56 1674.16 48.15 o 3 9 0 2911.56 2883.42 68.57 o 5 9 0 2187.41 2252.51 62.51 o 7 9 0 972.23 996.60 45.39 o 9 9 0 174.15 192.36 31.20 o 11 9 0 2302.87 2294.74 260.70 o 0 10 0 2289.59 2263.14 85.01 o 2 10 0 1944.81 1825.29 62.55 o 4 10 0 660.05 615.24 36.41 o 6 10 0 84.33 67.16 29.00 o 8 10 0 44.28 59.51 40.30 o 10 10 0 439.71 514.22 51.02 o 1 11 0 14741.13 14305.92 343.05 o 3 11 0 297.28 304.95 36.41 o 5 11 0 18147.26 17419.80 404.93 o 7 11 0 466.56 472.24 52.85 o 9 11 0 657.45 543.04 57.48 o 0 12 0 773.92 676.64 68.10 o 2 12 0 200.99 261.51 42.35 o 4 12 0 3815.82 3699.31 124.82 o 6 12 0 1802.28 1837.96 109.96 o 1 13 0 2503.57 2604.25 113.35 o 3 13 0 10114.50 10258.53 290.33 o -17 1 1 1027.86 1015.53 91.64 o -15 1 1 42.41 20.36 47.37 o -13 1 1 58.47 78.85 28.49 o -11 1 1 4594.53 4417.36 126.71 o -9 1 1 3631.38 3761.93 86.99 o -7 1 1 11533.61 11823.12 210.74 o -5 1 1 1291.90 984.71 33.37 o -3 1 1 287.10 419.25 19.20 o -1 1 1 1724.91 2229.42 45.67 o 1 1 1 45399.95 45607.29 900.24 o 3 1 1 18037.43 18877.32 389.27 o 5 1 1 4080.93 4155.07 90.98 o 7 1 1 1764.22 1697.45 45.29 o 9 1 1 228.34 258.68 22.07 o 11 1 1 529.23 589.13 36.03 o 13 1 1 2590.83 2597.87 143.80 o 15 1 1 8.70 30.03 46.03 o -16 2 1 8316.37 8561.37 375.66 o -14 2 1 5139.29 5079.08 163.68 o -12 2 1 8581.17 8389.89 384.53 o -10 2 1 4433.15 4490.56 98.82 o -8 2 1 13973.86 14228.80 288.14 o -6 2 1 19721.37 19984.33 371.82 o -4 2 1 518.30 549.18 15.82 o -2 2 1 1065.61 860.97 26.36 o 0 2 1 508.03 568.21 24.04 o 2 2 1 61002.67 60855.55 1173.89 o 4 2 1 2302.01 1868.49 39.95 o 6 2 1 5600.58 6051.15 131.01 o 8 2 1 18353.18 18851.33 396.12 o 10 2 1 27861.25 27778.51 574.01 o 12 2 1 13083.00 12457.94 402.14 o 14 2 1 53.59 90.17 34.85 o -15 3 1 1000.10 1069.22 64.31 o -13 3 1 9096.32 9339.92 390.11 o -11 3 1 5356.42 5172.78 181.29 o -9 3 1 3223.15 3218.15 74.42 o -7 3 1 36388.55 35641.13 605.82 o -5 3 1 74.01 60.37 8.10 o -3 3 1 69060.69 65059.55 1096.46 o -1 3 1 64028.98 60235.18 1091.14 o 1 3 1 40950.46 39321.47 690.58 o 3 3 1 21090.50 19087.56 371.32 o 5 3 1 27619.84 27928.92 614.58 o 7 3 1 2084.72 2009.30 55.72 o 9 3 1 16860.38 16701.03 348.71 o 11 3 1 2627.41 2602.44 87.80 o 13 3 1 1207.39 1277.15 65.17 o 15 3 1 4550.71 4507.62 180.85 o -16 4 1 3208.12 3292.93 122.76 o -14 4 1 1648.57 1727.14 70.02 o -12 4 1 2332.29 2329.03 79.07 o -10 4 1 18222.79 17766.62 384.40 o -8 4 1 26825.52 25685.57 479.46 o -6 4 1 6186.17 5652.17 100.21 o -4 4 1 3733.50 3052.22 59.87 o -2 4 1 4164.78 3381.78 61.02 o 0 4 1 1576.73 1408.70 30.79 o 2 4 1 13563.25 13493.04 240.80 o 4 4 1 14930.91 13928.09 249.82 o 6 4 1 16526.95 16059.86 318.82 o 8 4 1 10959.90 10373.81 236.55 o 10 4 1 17116.61 16274.18 406.58 o 12 4 1 5861.06 5371.03 170.19 o 14 4 1 515.12 487.00 55.85 o -15 5 1 93.38 72.01 38.66 o -13 5 1 79.45 88.41 34.84 o -11 5 1 19162.71 19072.61 479.23 o -9 5 1 13.42 32.51 19.89 o -7 5 1 3201.94 3107.26 68.57 o -5 5 1 17254.28 15875.28 271.17 o -3 5 1 7964.78 7970.21 138.31 o -1 5 1 111.14 214.56 13.50 o 1 5 1 55522.43 53919.32 948.21 o 3 5 1 2364.15 2470.53 51.44 o 5 5 1 479.84 568.21 20.76 o 7 5 1 27936.89 26587.34 523.59 o 9 5 1 23.84 16.36 22.71 o 11 5 1 10.82 25.73 30.55 o 13 5 1 11353.05 10778.37 289.04 o -14 6 1 952.67 997.77 58.32 o -12 6 1 9078.06 9423.06 249.41 o -10 6 1 229.15 281.21 29.37 o -8 6 1 8762.37 8708.45 173.81 o -6 6 1 6768.51 6903.26 139.59 o -4 6 1 655.12 762.71 25.23 o -2 6 1 63657.40 62661.71 1049.78 o 0 6 1 81.10 110.48 14.21 o 2 6 1 12107.20 11545.92 209.80 o 4 6 1 14403.03 14016.46 253.70 o 6 6 1 5909.99 5887.52 112.80 o 8 6 1 7125.70 6971.31 146.72 o 10 6 1 1383.78 1324.83 59.68 o 12 6 1 1394.92 1341.12 63.70 o 14 6 1 426.11 449.31 48.88 o -13 7 1 12.28 -29.26 57.16 o -11 7 1 99.62 111.03 28.42 o -9 7 1 1308.07 1314.10 50.06 o -7 7 1 1486.53 1562.94 45.04 o -5 7 1 69.12 107.37 19.08 o -3 7 1 5653.03 5609.10 106.48 o -1 7 1 41.08 71.20 16.09 o 1 7 1 4782.60 4823.72 102.63 o 3 7 1 86.50 84.82 16.22 o 5 7 1 24.11 58.84 16.21 o 7 7 1 472.31 439.32 27.05 o 9 7 1 9.32 19.44 30.09 o 11 7 1 32.59 35.40 37.37 o 13 7 1 146.45 99.81 40.33 o -12 8 1 48.20 69.13 74.58 o -10 8 1 1035.11 1001.12 56.11 o -8 8 1 10097.04 10156.73 249.57 o -6 8 1 5159.20 4859.73 104.76 o -4 8 1 469.56 562.56 27.00 o -2 8 1 31504.38 30725.23 572.37 o 0 8 1 2243.39 2362.76 68.51 o 2 8 1 899.85 890.21 41.52 o 4 8 1 11694.57 11631.15 214.09 o 6 8 1 356.14 396.15 30.49 o 8 8 1 715.99 788.62 49.48 o 10 8 1 10495.77 9937.88 376.73 o 12 8 1 173.10 118.80 40.44 o -11 9 1 20275.29 20818.89 728.96 o -9 9 1 228.75 265.38 39.89 o -7 9 1 32.32 17.99 29.28 o -5 9 1 6626.69 6332.93 157.29 o -3 9 1 99.29 144.76 34.34 o -1 9 1 599.99 603.99 29.57 o 1 9 1 13558.28 13718.39 263.76 o 3 9 1 3595.76 3354.95 76.89 o 5 9 1 2765.12 2654.32 62.51 o 7 9 1 28952.36 28657.62 617.23 o 9 9 1 1291.03 1390.13 57.69 o 11 9 1 5.98 -31.05 36.80 o -10 10 1 7396.63 7755.93 433.81 o -8 10 1 6112.90 6133.81 188.46 o -6 10 1 852.19 881.66 61.73 o -4 10 1 5571.66 5414.39 139.30 o -2 10 1 15647.45 15429.78 412.14 o 0 10 1 4941.57 5038.36 119.01 o 2 10 1 3701.65 3644.95 92.84 o 4 10 1 7792.71 8003.90 194.77 o 6 10 1 5794.68 6043.93 183.00 o 8 10 1 253.33 269.55 34.90 o 10 10 1 1263.70 1260.59 147.14 o -9 11 1 3256.52 3431.99 216.34 o -7 11 1 1478.64 1421.40 61.00 o -5 11 1 2096.16 2056.52 74.01 o -3 11 1 2124.13 1999.59 70.04 o -1 11 1 6409.82 6107.07 179.96 o 1 11 1 1401.91 1402.25 64.80 o 3 11 1 1363.95 1320.39 65.88 o 5 11 1 5256.10 5448.26 213.21 o 7 11 1 4266.35 4567.15 149.07 o -6 12 1 149.19 138.02 35.19 o -4 12 1 1907.41 1760.55 69.62 o -2 12 1 1666.21 1750.34 106.33 o 0 12 1 1551.51 1501.85 110.58 o 2 12 1 257.06 260.54 42.40 o 4 12 1 2002.69 2229.91 90.46 o 6 12 1 433.72 438.38 65.74 o -3 13 1 37.46 14.67 47.36 o -1 13 1 668.56 696.55 56.92 o 1 13 1 507.90 541.34 57.57 o 3 13 1 2985.34 3061.10 146.31 o -16 0 2 8136.04 8375.48 702.99 o -14 0 2 7105.31 7017.97 276.23 o -12 0 2 10.22 10.84 36.78 o -10 0 2 46917.58 43291.11 1174.47 o -8 0 2 35278.80 36400.18 877.40 o -6 0 2 4964.67 4733.55 177.39 o -4 0 2 329423.75 284899.50 9838.78 o -2 0 2 605.84 933.38 67.71 o 0 0 2 24225.99 30338.42 1252.85 o 2 0 2 240921.98 247231.48 7135.20 o 4 0 2 333.94 337.21 22.34 o 6 0 2 14454.03 15716.96 463.65 o 8 0 2 10780.31 10792.86 325.05 o 10 0 2 9646.56 9539.88 290.68 o 12 0 2 529.12 478.74 49.02 o 14 0 2 28926.94 27032.57 1510.42 o -17 1 2 4.28 -10.98 38.44 o -15 1 2 4081.25 4280.18 139.68 o -13 1 2 6132.98 6210.15 174.74 o -11 1 2 167.90 206.45 25.65 o -9 1 2 5747.29 5563.55 106.70 o -7 1 2 37925.79 38461.11 893.24 o -5 1 2 3386.44 3499.16 79.04 o -3 1 2 12078.93 12108.95 306.15 o -1 1 2 20105.42 22142.15 405.10 o 1 1 2 438.48 485.36 13.36 o 3 1 2 3001.28 2433.09 54.77 o 5 1 2 40195.71 40322.34 828.65 o 7 1 2 2858.77 2807.87 67.46 o 9 1 2 2766.43 2789.39 74.18 o 11 1 2 13662.12 13131.16 296.78 o 13 1 2 6667.66 6251.15 319.07 o 15 1 2 177.74 204.30 40.13 o -16 2 2 568.54 658.71 54.99 o -14 2 2 295.35 323.23 38.20 o -12 2 2 7686.15 7620.59 265.86 o -10 2 2 5449.75 5323.57 103.34 o -8 2 2 1731.26 1820.74 46.52 o -6 2 2 9225.50 9133.63 176.37 o -4 2 2 35.52 122.95 12.50 o -2 2 2 1484.95 1451.28 30.65 o 0 2 2 10768.07 11743.42 214.52 o 2 2 2 20116.10 21007.50 386.47 o 4 2 2 26653.36 27591.67 566.34 o 6 2 2 6027.60 6134.90 142.38 o 8 2 2 1900.33 1862.36 54.24 o 10 2 2 1513.63 1561.02 51.81 o 12 2 2 523.67 523.76 35.42 o 14 2 2 854.15 915.80 85.89 o -15 3 2 2240.01 2367.50 94.82 o -13 3 2 5971.78 6118.47 315.13 o -11 3 2 1113.48 1107.57 43.45 o -9 3 2 24571.15 24314.29 439.11 o -7 3 2 1387.27 1542.58 41.11 o -5 3 2 42832.45 43473.51 785.43 o -3 3 2 24308.04 23565.87 466.89 o -1 3 2 7193.38 7858.12 146.86 o 1 3 2 26986.27 27302.32 523.29 o 3 3 2 18364.70 19214.79 354.92 o 5 3 2 19262.93 19514.66 381.83 o 7 3 2 7157.94 7329.39 169.68 o 9 3 2 5257.45 4947.85 120.62 o 11 3 2 3445.60 3258.14 116.32 o 13 3 2 1940.35 1799.06 177.73 o 15 3 2 3053.58 2780.01 264.45 o -16 4 2 1878.71 2025.54 89.77 o -14 4 2 286.14 214.24 37.57 o -12 4 2 8074.53 7969.90 278.99 o -10 4 2 1849.37 1846.31 51.53 o -8 4 2 42.99 66.30 19.07 o -6 4 2 12069.82 12253.80 224.48 o -4 4 2 6131.10 5948.64 122.53 o -2 4 2 13312.66 12773.02 235.63 o 0 4 2 2056.48 2345.16 51.40 o 2 4 2 3519.69 3751.31 78.00 o 4 4 2 6866.56 6969.13 141.79 o 6 4 2 1439.90 1370.11 39.31 o 8 4 2 2743.61 2641.25 72.21 o 10 4 2 24.53 38.36 23.42 o 12 4 2 1247.22 1224.82 111.24 o 14 4 2 131.68 159.57 40.28 o -15 5 2 2807.51 3041.06 120.31 o -13 5 2 2456.49 2749.08 91.31 o -11 5 2 621.88 637.23 34.85 o -9 5 2 229.17 250.81 20.50 o -7 5 2 13166.86 12690.40 233.03 o -5 5 2 4397.22 4155.40 90.93 o -3 5 2 14239.82 13845.49 255.05 o -1 5 2 9647.58 9444.09 176.32 o 1 5 2 547.09 638.07 28.53 o 3 5 2 6840.90 6610.12 122.89 o 5 5 2 15015.04 14403.37 287.46 o 7 5 2 3503.26 3201.11 74.88 o 9 5 2 32.20 46.47 29.64 o 11 5 2 5251.27 4853.85 217.00 o 13 5 2 2906.70 2916.93 231.28 o -14 6 2 1073.45 1211.87 82.24 o -12 6 2 8565.42 8735.11 229.87 o -10 6 2 4750.24 4737.54 115.76 o -8 6 2 315.51 333.41 22.35 o -6 6 2 26427.84 25201.29 478.39 o -4 6 2 12391.46 11765.86 202.46 o -2 6 2 12703.59 12734.49 237.45 o 0 6 2 6029.52 6000.79 122.88 o 2 6 2 18047.46 17589.29 343.26 o 4 6 2 18430.10 17749.72 319.05 o 6 6 2 11283.71 11198.20 227.72 o 8 6 2 1934.72 1888.46 60.68 o 10 6 2 2468.29 2430.63 82.40 o 12 6 2 1344.46 1228.40 62.07 o -13 7 2 4283.78 4908.23 179.90 o -11 7 2 3198.91 3327.96 104.95 o -9 7 2 11278.91 11107.13 244.89 o -7 7 2 31157.47 29915.57 629.85 o -5 7 2 370.95 447.58 30.37 o -3 7 2 8040.41 7512.14 139.53 o -1 7 2 40491.37 38817.98 748.69 o 1 7 2 12100.09 11883.34 236.36 o 3 7 2 1690.77 1538.90 41.53 o 5 7 2 12040.92 11737.70 238.67 o 7 7 2 174.20 161.46 30.89 o 9 7 2 792.47 798.99 57.35 o 11 7 2 8674.26 8144.97 219.31 o -14 8 2 2027.56 2270.23 225.89 o -12 8 2 4211.75 4509.10 136.07 o -10 8 2 501.09 578.37 45.32 o -8 8 2 9685.10 9344.96 209.88 o -6 8 2 4306.45 4200.25 102.64 o -4 8 2 32.47 19.43 22.42 o -2 8 2 1178.26 1136.59 42.04 o 0 8 2 35114.79 33923.77 657.60 o 2 8 2 2451.83 2426.93 61.11 o 4 8 2 7094.30 6957.69 134.20 o 6 8 2 9920.45 9726.37 201.88 o 8 8 2 3944.58 3770.27 114.75 o 10 8 2 11068.71 10508.70 330.32 o 12 8 2 567.34 543.08 50.73 o -11 9 2 292.20 319.59 45.25 o -9 9 2 7136.64 7248.44 309.77 o -7 9 2 3069.61 2900.51 85.72 o -5 9 2 2739.64 2783.87 218.16 o -3 9 2 368.10 357.70 31.88 o -1 9 2 1470.03 1515.56 50.72 o 1 9 2 1940.73 2019.50 60.56 o 3 9 2 1258.03 1310.29 45.29 o 5 9 2 604.03 621.31 37.70 o 7 9 2 748.96 751.68 54.89 o 9 9 2 555.95 520.71 56.19 o 11 9 2 104.34 164.80 50.47 o -10 10 2 348.42 349.04 66.34 o -8 10 2 54.34 47.61 30.84 o -6 10 2 36.79 17.47 28.10 o -4 10 2 322.51 394.11 35.51 o -2 10 2 40.50 43.20 32.20 o 0 10 2 819.63 859.65 41.26 o 2 10 2 112.64 104.25 28.36 o 4 10 2 532.16 544.08 40.58 o 6 10 2 139.13 153.11 34.28 o 8 10 2 12.86 24.97 33.17 o -9 11 2 10640.43 10166.44 666.14 o -7 11 2 16.62 9.56 30.35 o -5 11 2 7850.89 7422.43 185.91 o -3 11 2 14410.00 13317.37 313.94 o -1 11 2 533.65 498.11 39.45 o 1 11 2 15675.20 15203.31 368.56 o 3 11 2 3034.31 2941.43 83.37 o 5 11 2 1059.95 1146.59 63.85 o 7 11 2 4809.28 4997.43 160.12 o -6 12 2 1797.92 1693.69 69.99 o -4 12 2 534.64 488.41 46.55 o -2 12 2 443.71 458.07 42.43 o 0 12 2 2842.54 2960.84 177.46 o 2 12 2 2107.77 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