#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201294.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_2201294_Fobs loop_ _publ_author_name 'Nockemann, Peter' 'Meyer, Gerd' _publ_section_title ; Bis(tetraethylammonium) di-\m-bromo-bis[dibromomercurate(II)], (Et~4~N)~2~[Hg~2~Br~6~] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m529 _journal_page_last m530 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.377 _cell_angle_gamma 90.000 _cell_length_a 9.1148 _cell_length_b 10.8302 _cell_length_c 16.1400 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt6182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M11BR P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.60 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 52050.31 53053.77 1924.56 o 2 0 0 129616.48 113340.30 29894.59 o 3 0 0 101340.91 109651.18 2164.42 o 4 0 0 13177.63 14596.77 602.58 o 5 0 0 1319.25 1274.67 405.95 o 6 0 0 10036.26 10292.99 426.16 o 7 0 0 10297.58 10147.23 456.71 o 8 0 0 242.66 377.67 493.63 o 9 0 0 1767.82 1503.25 352.59 o 10 0 0 687.10 732.76 432.09 o 1 1 0 52143.96 53415.43 724.08 o 2 1 0 26296.70 25985.04 449.65 o 3 1 0 3850.36 4025.87 323.79 o 4 1 0 2376.46 2698.89 321.64 o 5 1 0 165.44 56.58 282.68 o 6 1 0 1869.14 1623.17 307.62 o 7 1 0 690.74 795.56 256.61 o 8 1 0 260.20 295.46 241.98 o 9 1 0 575.76 503.73 266.40 o 10 1 0 262.62 -193.01 236.31 o 0 2 0 1295.31 1133.25 254.76 o 1 2 0 2.82 35.97 175.34 o 2 2 0 17548.94 16997.36 330.62 o 3 2 0 612.35 670.37 315.79 o 4 2 0 4553.14 5041.99 315.88 o 5 2 0 1115.24 1347.82 288.16 o 6 2 0 610.72 710.10 256.24 o 7 2 0 25.60 28.34 279.93 o 8 2 0 99.57 -1.88 237.96 o 9 2 0 23.64 -44.48 300.99 o 10 2 0 6.17 -141.96 248.08 o 1 3 0 181.43 187.21 177.42 o 2 3 0 20069.03 20948.36 432.37 o 3 3 0 8775.13 8737.39 303.72 o 4 3 0 4113.22 4585.10 279.32 o 5 3 0 8599.11 8906.33 342.80 o 6 3 0 66.27 -39.49 275.84 o 7 3 0 249.64 242.78 271.28 o 8 3 0 68.90 -97.17 252.45 o 9 3 0 292.54 896.12 258.84 o 10 3 0 754.95 585.97 277.37 o 0 4 0 77462.34 72646.11 1453.20 o 1 4 0 57408.45 56479.28 1181.03 o 2 4 0 6304.40 5919.34 285.78 o 3 4 0 108293.23 109358.22 2956.38 o 4 4 0 38794.96 39428.24 969.69 o 5 4 0 4706.93 4672.86 261.78 o 6 4 0 19266.61 18613.57 921.62 o 7 4 0 2549.40 2912.98 352.73 o 8 4 0 53.37 296.08 231.03 o 9 4 0 258.62 25.33 274.07 o 1 5 0 5822.07 5788.53 261.84 o 2 5 0 12570.40 12568.41 504.38 o 3 5 0 2651.51 2550.70 274.20 o 4 5 0 4623.78 4805.96 289.43 o 5 5 0 4940.45 4830.58 244.72 o 6 5 0 15.86 -7.92 273.96 o 7 5 0 1.97 197.07 251.87 o 8 5 0 97.48 -62.75 257.85 o 9 5 0 46.73 266.82 262.47 o 0 6 0 4829.73 4549.32 267.49 o 1 6 0 56.30 34.93 207.06 o 2 6 0 3669.29 3931.61 206.36 o 3 6 0 0.70 -139.87 182.34 o 4 6 0 374.22 357.78 230.68 o 5 6 0 341.53 186.22 198.39 o 6 6 0 0.82 -318.69 296.49 o 7 6 0 464.63 426.06 258.12 o 8 6 0 0.17 30.99 261.84 o 9 6 0 282.85 281.17 299.32 o 1 7 0 6590.82 6567.37 231.69 o 2 7 0 1535.55 1368.47 210.45 o 3 7 0 56.79 19.12 190.37 o 4 7 0 22.74 55.89 192.30 o 5 7 0 254.26 235.16 264.05 o 6 7 0 1031.46 1014.10 258.94 o 7 7 0 388.75 166.92 211.79 o 8 7 0 121.68 284.91 259.18 o 0 8 0 47188.33 46672.94 2396.91 o 1 8 0 8350.83 8134.12 255.90 o 2 8 0 9000.89 8760.49 233.38 o 3 8 0 17623.63 17901.12 833.24 o 4 8 0 3357.71 3526.24 235.50 o 5 8 0 257.30 9.53 203.55 o 6 8 0 2682.32 2167.44 351.23 o 7 8 0 2152.92 2014.50 323.49 o 8 8 0 42.55 41.10 225.86 o 1 9 0 6946.92 7597.75 302.04 o 2 9 0 1947.58 2274.23 278.11 o 3 9 0 135.91 76.00 211.06 o 4 9 0 141.03 173.17 206.55 o 5 9 0 52.44 96.43 204.26 o 6 9 0 232.27 261.44 236.70 o 7 9 0 57.11 34.11 245.60 o 0 10 0 24.89 -143.09 230.95 o 1 10 0 6.95 -98.38 197.63 o 2 10 0 30.91 13.99 250.75 o 3 10 0 125.13 100.83 198.41 o 4 10 0 384.35 402.82 196.15 o 5 10 0 53.46 15.71 211.49 o 6 10 0 352.29 431.68 212.39 o 1 11 0 17.08 58.00 167.70 o 2 11 0 332.61 266.40 217.59 o 3 11 0 331.88 327.49 252.04 o 4 11 0 1.75 -54.09 259.44 o 5 11 0 123.36 164.40 219.33 o 0 12 0 2472.83 2635.32 323.62 o 1 12 0 1127.36 995.83 203.42 o 2 12 0 164.65 270.50 201.60 o 3 12 0 2291.26 2170.00 498.41 o -10 1 1 338.43 529.07 237.09 o -9 1 1 733.04 481.45 240.79 o -8 1 1 23.01 -104.93 248.70 o -7 1 1 9350.76 9255.97 407.65 o -6 1 1 13329.48 14179.55 381.41 o -5 1 1 955.04 1226.94 304.71 o -4 1 1 50318.86 55570.45 734.13 o -3 1 1 82972.01 84708.93 1466.90 o -2 1 1 2580.06 2236.85 264.59 o -1 1 1 42023.64 41970.14 1784.92 o 0 1 1 63945.68 68490.22 12761.80 o 1 1 1 7992.57 7767.85 320.75 o 2 1 1 56633.80 60226.98 1071.98 o 3 1 1 39786.88 44965.53 1220.30 o 4 1 1 1813.10 2134.02 357.44 o 5 1 1 4553.88 4874.81 341.06 o 6 1 1 6543.65 6693.00 299.17 o 7 1 1 2161.26 2093.45 308.32 o 8 1 1 26.89 110.76 296.48 o 9 1 1 456.78 470.18 294.60 o 10 1 1 824.21 983.18 258.77 o -10 2 1 570.32 446.27 237.82 o -9 2 1 1042.82 827.49 238.40 o -8 2 1 243.18 406.80 276.95 o -7 2 1 1282.06 1051.55 271.39 o -6 2 1 10469.47 10645.69 395.05 o -5 2 1 16676.95 16877.10 673.28 o -4 2 1 77.82 185.05 290.63 o -3 2 1 55321.23 59783.03 727.06 o -2 2 1 66326.84 64123.98 610.48 o -1 2 1 1217.39 1009.60 195.81 o 0 2 1 67654.98 60775.48 1434.11 o 1 2 1 37691.68 35161.00 986.37 o 2 2 1 503.32 434.36 233.78 o 3 2 1 877.31 971.90 304.83 o 4 2 1 3723.64 3901.32 308.67 o 5 2 1 2147.20 2452.42 291.01 o 6 2 1 1757.24 1580.41 254.09 o 7 2 1 843.00 585.63 292.24 o 8 2 1 227.52 -71.20 250.97 o 9 2 1 1563.95 1721.48 282.15 o 10 2 1 839.88 896.83 261.08 o -10 3 1 344.27 99.37 270.27 o -9 3 1 335.03 523.31 299.91 o -8 3 1 293.45 160.41 276.98 o -7 3 1 3538.22 3438.50 307.24 o -6 3 1 10558.29 10506.39 354.02 o -5 3 1 25.06 34.81 302.98 o -4 3 1 45635.09 46219.76 819.15 o -3 3 1 42516.79 42577.50 477.22 o -2 3 1 2368.63 1962.26 204.27 o -1 3 1 106240.46 94791.77 2863.79 o 0 3 1 43853.52 38089.90 756.84 o 1 3 1 309.24 251.99 161.30 o 2 3 1 15259.44 15369.77 351.99 o 3 3 1 21149.34 21281.55 371.60 o 4 3 1 3311.12 3390.67 296.27 o 5 3 1 1000.64 930.48 263.30 o 6 3 1 4414.32 4538.31 288.53 o 7 3 1 1647.39 1551.87 313.94 o 8 3 1 50.50 -39.34 232.22 o 9 3 1 287.92 285.60 273.36 o -9 4 1 162.37 333.71 277.49 o -8 4 1 1.24 21.93 234.55 o -7 4 1 778.59 856.86 278.78 o -6 4 1 48.52 -122.85 234.99 o -5 4 1 716.15 514.76 245.98 o -4 4 1 438.19 502.15 265.15 o -3 4 1 499.01 341.47 246.71 o -2 4 1 779.44 630.48 226.36 o -1 4 1 1360.19 1254.19 303.31 o 0 4 1 86.06 65.08 248.03 o 1 4 1 521.66 557.44 222.07 o 2 4 1 739.90 772.61 238.73 o 3 4 1 100.02 96.95 222.65 o 4 4 1 40.07 0.91 238.66 o 5 4 1 9.67 -24.22 241.32 o 6 4 1 355.23 279.08 235.42 o 7 4 1 0.55 186.90 266.71 o 8 4 1 137.86 399.47 287.09 o 9 4 1 16.71 -1.41 283.42 o -9 5 1 752.08 398.11 296.41 o -8 5 1 127.69 72.75 262.15 o -7 5 1 5928.91 6175.70 371.09 o -6 5 1 6510.75 6446.58 282.10 o -5 5 1 736.31 831.17 213.31 o -4 5 1 14904.70 15035.51 613.45 o -3 5 1 19207.78 18687.29 461.81 o -2 5 1 3214.94 3074.93 213.03 o -1 5 1 34232.84 35188.21 1499.67 o 0 5 1 54699.93 50762.74 1409.03 o 1 5 1 1797.49 1821.35 215.20 o 2 5 1 20290.94 20430.59 824.94 o 3 5 1 24234.13 24265.24 355.70 o 4 5 1 822.19 1069.90 227.75 o 5 5 1 2379.65 2170.88 232.58 o 6 5 1 4188.16 4102.10 308.80 o 7 5 1 1304.06 1482.23 273.21 o 8 5 1 5.47 -438.75 292.50 o 9 5 1 970.83 805.60 318.18 o -9 6 1 662.65 200.52 245.56 o -8 6 1 369.65 832.14 305.96 o -7 6 1 958.52 971.77 228.39 o -6 6 1 5901.13 5879.49 320.36 o -5 6 1 3009.89 2895.16 210.01 o -4 6 1 459.20 462.06 203.48 o -3 6 1 10649.48 10861.76 437.73 o -2 6 1 15765.24 15968.88 519.38 o -1 6 1 1371.13 1104.72 187.71 o 0 6 1 10876.08 9936.43 440.48 o 1 6 1 25175.30 24497.65 534.00 o 2 6 1 1332.02 1282.41 207.60 o 3 6 1 3462.50 3762.88 212.51 o 4 6 1 191.63 19.72 199.36 o 5 6 1 79.60 14.52 227.18 o 6 6 1 1196.73 1287.07 233.71 o 7 6 1 320.66 151.51 277.38 o 8 6 1 176.08 451.51 300.69 o -8 7 1 117.92 -344.23 283.99 o -7 7 1 2932.55 2467.97 239.56 o -6 7 1 833.18 905.75 238.95 o -5 7 1 1425.14 1466.44 252.32 o -4 7 1 5996.82 6163.14 311.68 o -3 7 1 7067.02 7158.51 327.83 o -2 7 1 160.32 163.65 241.45 o -1 7 1 16062.19 15578.59 789.94 o 0 7 1 25490.06 24215.66 886.19 o 1 7 1 34.79 274.97 239.04 o 2 7 1 13229.15 13454.60 443.06 o 3 7 1 4547.68 4538.06 232.09 o 4 7 1 172.77 121.24 178.60 o 5 7 1 34.60 34.46 283.97 o 6 7 1 311.23 167.82 232.05 o 7 7 1 1187.76 1290.00 304.53 o 8 7 1 324.29 420.68 254.91 o -8 8 1 8.89 34.16 321.62 o -7 8 1 63.83 408.64 394.29 o -6 8 1 0.66 -81.24 200.35 o -5 8 1 35.95 46.03 193.96 o -4 8 1 52.94 29.06 239.67 o -3 8 1 137.56 23.55 203.64 o -2 8 1 121.06 269.84 180.94 o -1 8 1 1302.66 1353.91 165.35 o 0 8 1 21.91 -3.92 149.97 o 1 8 1 1768.99 1713.50 198.09 o 2 8 1 88.47 139.73 193.11 o 3 8 1 1389.24 1369.42 234.24 o 4 8 1 20.61 86.29 221.01 o 5 8 1 522.66 557.64 192.45 o 6 8 1 30.59 -328.27 238.81 o 7 8 1 108.01 -33.56 280.68 o -7 9 1 776.73 615.99 245.91 o -6 9 1 2146.87 1958.58 276.13 o -5 9 1 80.99 -93.86 219.25 o -4 9 1 6569.92 6901.04 306.94 o -3 9 1 7828.45 8212.49 325.93 o -2 9 1 432.48 358.47 230.11 o -1 9 1 6407.34 6182.54 293.74 o 0 9 1 5039.86 5219.64 264.38 o 1 9 1 931.10 971.86 202.13 o 2 9 1 1679.52 1731.00 218.81 o 3 9 1 7045.25 7576.75 349.80 o 4 9 1 1996.72 2126.37 190.92 o 5 9 1 969.36 901.51 237.55 o 6 9 1 2597.79 2912.80 437.00 o 7 9 1 341.57 169.79 216.76 o -6 10 1 657.78 563.81 206.80 o -5 10 1 1418.08 1537.87 229.24 o -4 10 1 17.39 113.61 248.24 o -3 10 1 3842.36 3614.62 294.27 o -2 10 1 2442.97 2542.48 222.09 o -1 10 1 242.19 148.87 211.47 o 0 10 1 1166.91 1115.92 202.57 o 1 10 1 268.72 337.07 209.33 o 2 10 1 360.16 254.20 199.18 o 3 10 1 76.41 49.89 210.44 o 4 10 1 539.54 579.79 257.29 o 5 10 1 368.71 650.27 209.43 o 6 10 1 11.95 66.91 222.07 o -5 11 1 9.80 -85.94 276.77 o -4 11 1 2317.87 2378.14 256.28 o -3 11 1 1610.88 1730.54 258.32 o -2 11 1 585.51 759.92 206.67 o -1 11 1 3140.01 2844.49 263.82 o 0 11 1 382.85 526.26 239.05 o 1 11 1 27.10 179.49 176.81 o 2 11 1 51.39 140.24 218.22 o 3 11 1 767.39 989.95 250.62 o 4 11 1 695.26 691.53 245.25 o 5 11 1 10.60 103.89 231.88 o -3 12 1 129.39 80.32 199.92 o -2 12 1 228.03 229.36 194.36 o -1 12 1 80.85 17.65 218.73 o 0 12 1 34.34 247.78 218.02 o 1 12 1 17.66 -250.77 254.65 o 2 12 1 15.03 105.55 227.10 o 3 12 1 27.78 132.33 228.70 o -10 0 2 1712.67 1654.99 421.74 o -9 0 2 849.33 786.41 320.86 o -8 0 2 5218.13 4366.99 394.79 o -7 0 2 25683.04 24574.04 1196.93 o -6 0 2 2534.00 2763.36 443.89 o -5 0 2 41703.74 42763.49 706.03 o -4 0 2 55603.66 58185.07 997.35 o -3 0 2 4608.78 4387.34 422.64 o -2 0 2 28248.04 26582.51 796.32 o -1 0 2 131293.19 147726.50 7523.19 o 0 0 2 54388.87 50793.32 1815.45 o 1 0 2 1352.53 1718.45 367.35 o 2 0 2 75593.52 78541.89 2289.06 o 3 0 2 69672.52 75544.34 2744.44 o 4 0 2 3475.11 4434.75 465.29 o 5 0 2 5414.15 5762.78 481.49 o 6 0 2 10355.88 10472.70 665.99 o 7 0 2 10101.53 9845.37 465.60 o 8 0 2 1.58 53.06 331.65 o 9 0 2 4570.65 4264.06 468.22 o -10 1 2 388.63 248.61 270.50 o -9 1 2 2053.05 2026.70 288.29 o -8 1 2 857.55 1061.36 255.03 o -7 1 2 7557.44 7619.30 440.23 o -6 1 2 28114.29 28653.23 638.11 o -5 1 2 20.94 -195.56 301.90 o -4 1 2 33879.89 35704.33 680.56 o -3 1 2 13195.86 12385.83 327.36 o -2 1 2 175.67 243.31 306.59 o -1 1 2 662.88 693.31 252.72 o 0 1 2 13673.64 11838.32 465.19 o 1 1 2 43611.21 42110.88 2281.82 o 2 1 2 1649.08 1602.03 297.44 o 3 1 2 9392.76 10461.86 392.49 o 4 1 2 511.16 364.04 334.18 o 5 1 2 20.28 240.24 288.24 o 6 1 2 3142.88 2987.89 330.39 o 7 1 2 381.85 366.46 286.36 o 8 1 2 1415.44 1043.88 255.59 o 9 1 2 1187.58 891.73 277.59 o -10 2 2 8.47 211.24 265.80 o -9 2 2 462.60 479.85 260.49 o -8 2 2 195.20 464.81 308.53 o -7 2 2 1345.81 1155.31 235.46 o -6 2 2 2620.12 2752.27 307.87 o -5 2 2 2863.55 2604.98 278.26 o -4 2 2 2329.94 2658.08 303.77 o -3 2 2 3521.91 3615.59 317.36 o -2 2 2 6535.30 5981.14 314.26 o -1 2 2 4991.21 4091.07 207.61 o 0 2 2 6988.21 5898.91 416.61 o 1 2 2 738.67 718.89 230.27 o 2 2 2 4689.14 4581.07 278.57 o 3 2 2 807.22 962.92 296.79 o 4 2 2 4722.57 5191.42 327.42 o 5 2 2 1066.24 1092.64 279.39 o 6 2 2 894.03 850.85 277.95 o 7 2 2 264.00 244.46 302.31 o 8 2 2 438.67 182.87 246.87 o 9 2 2 14.96 355.82 314.15 o -10 3 2 1338.56 714.94 256.83 o -9 3 2 1118.97 451.89 272.57 o -8 3 2 23.56 102.32 261.87 o -7 3 2 3192.00 3309.41 307.86 o -6 3 2 7961.63 8103.19 287.96 o -5 3 2 3951.37 3872.92 275.45 o -4 3 2 3563.80 3515.48 281.09 o -3 3 2 52501.75 53405.61 490.81 o -2 3 2 11376.51 11214.51 342.94 o -1 3 2 45732.71 43268.47 1657.57 o 0 3 2 14641.82 13496.53 468.43 o 1 3 2 976.20 1023.31 178.90 o 2 3 2 22.81 21.32 276.43 o 3 3 2 1758.98 1812.73 281.32 o 4 3 2 324.63 272.64 310.21 o 5 3 2 3318.95 3285.38 256.45 o 6 3 2 337.20 451.27 267.18 o 7 3 2 57.11 203.84 270.32 o 8 3 2 344.42 645.65 227.33 o 9 3 2 336.22 319.34 288.80 o -10 4 2 887.80 779.00 234.08 o -9 4 2 107.31 225.55 305.73 o -8 4 2 2404.48 2139.01 282.11 o -7 4 2 7098.00 7470.81 606.97 o -6 4 2 3385.46 3517.45 252.10 o -5 4 2 6791.30 6703.74 297.53 o -4 4 2 77222.16 77973.59 1737.89 o -3 4 2 20201.50 20543.35 386.53 o -2 4 2 41246.83 42296.55 1435.86 o -1 4 2 96181.06 96547.07 2892.34 o 0 4 2 13015.97 12238.27 349.09 o 1 4 2 7024.50 7097.20 275.57 o 2 4 2 12642.17 12692.57 280.40 o 3 4 2 26224.65 25631.42 819.18 o 4 4 2 11696.71 12298.63 343.54 o 5 4 2 3118.92 3031.17 244.24 o 6 4 2 20237.86 21172.27 1185.43 o 7 4 2 4585.60 4894.22 298.76 o 8 4 2 244.75 290.86 240.28 o 9 4 2 1957.51 1574.77 266.29 o -9 5 2 517.62 139.81 258.73 o -8 5 2 126.88 408.94 240.58 o -7 5 2 1377.28 1281.87 281.22 o -6 5 2 3223.60 3152.49 286.06 o -5 5 2 3713.50 3978.12 228.69 o -4 5 2 3671.01 3575.95 231.58 o -3 5 2 38537.73 39089.23 1571.97 o -2 5 2 7475.78 7312.97 313.30 o -1 5 2 20500.96 20654.69 864.47 o 0 5 2 15478.93 15050.30 540.48 o 1 5 2 3655.96 3778.84 199.67 o 2 5 2 259.82 317.86 187.55 o 3 5 2 1994.44 2026.97 231.88 o 4 5 2 622.18 597.53 228.40 o 5 5 2 3427.07 3336.82 238.04 o 6 5 2 653.03 737.42 290.75 o 7 5 2 146.58 273.63 230.05 o 8 5 2 469.50 362.64 308.57 o 9 5 2 295.59 124.68 253.62 o -9 6 2 232.23 -142.76 277.63 o -8 6 2 1.83 -125.14 284.85 o -7 6 2 59.18 82.17 263.88 o -6 6 2 33.97 -24.46 257.18 o -5 6 2 72.93 -31.90 230.63 o -4 6 2 604.40 490.30 187.37 o -3 6 2 7.30 67.68 231.67 o -2 6 2 4905.05 4790.88 234.24 o -1 6 2 0.20 -6.54 189.91 o 0 6 2 8905.13 8701.50 359.79 o 1 6 2 33.02 -5.45 203.80 o 2 6 2 5087.36 5077.21 225.34 o 3 6 2 1242.64 1222.18 216.69 o 4 6 2 911.93 935.61 212.46 o 5 6 2 788.26 1075.88 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