#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/92/2009206.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_2009206_Fobs loop_ _publ_author_name 'Baldwin, M. J.' 'Krause Bauer, J. A.' _publ_section_title ; cis-Bis(ethylenediamine)bis(pyridine)nickel(II) dinitrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1772 _journal_page_last 1773 _journal_volume 55 _journal_year 1999 _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 94.680 _cell_angle_gamma 90.000 _cell_length_a 8.8890 _cell_length_b 8.1070 _cell_length_c 28.7150 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file sx1089sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' SX1089 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.29 _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 2 0 0 1026.20 1039.02 60.71 o 3 0 0 7248.66 6939.24 310.48 o 4 0 0 451.31 375.42 46.49 o 5 0 0 244.94 305.48 46.49 o 6 0 0 8242.82 8327.55 392.71 o 7 0 0 2463.02 2215.22 139.10 o 8 0 0 388.78 209.03 58.41 o 9 0 0 993.39 965.63 105.29 o 1 1 0 8383.19 8323.50 213.04 o 2 1 0 4.31 11.22 18.52 o 3 1 0 2391.11 2682.80 70.26 o 4 1 0 1901.43 1975.33 106.81 o 5 1 0 2598.24 2659.14 121.79 o 6 1 0 97.75 95.86 23.24 o 7 1 0 319.54 257.65 62.00 o 8 1 0 840.24 809.57 50.16 o 9 1 0 0.00 -31.47 31.47 o 10 1 0 79.02 124.50 70.70 o 11 1 0 1.66 280.12 101.83 o 0 2 0 27.69 46.26 17.29 o 1 2 0 12812.14 12049.94 240.50 o 2 2 0 1144.20 1095.90 40.32 o 3 2 0 3687.28 3676.23 180.07 o 4 2 0 2342.29 2500.46 70.44 o 5 2 0 32.41 48.25 16.34 o 6 2 0 471.93 503.30 31.66 o 7 2 0 142.87 82.45 26.95 o 8 2 0 666.69 708.54 41.40 o 9 2 0 305.77 494.53 84.15 o 10 2 0 27.60 -29.26 81.08 o 1 3 0 7360.81 7503.95 157.53 o 2 3 0 5581.51 5749.52 124.23 o 3 3 0 138.85 139.73 15.88 o 4 3 0 7589.20 7236.49 201.87 o 5 3 0 2674.07 2682.92 137.59 o 6 3 0 161.49 179.45 28.86 o 7 3 0 835.50 809.38 58.68 o 8 3 0 651.57 788.67 64.26 o 9 3 0 13.52 57.75 58.41 o 10 3 0 652.00 680.00 83.00 o 0 4 0 1382.91 1315.06 64.31 o 1 4 0 2391.25 2537.62 71.33 o 2 4 0 66.23 49.34 14.16 o 3 4 0 189.43 192.66 17.97 o 4 4 0 345.24 313.16 27.95 o 5 4 0 1331.28 1351.10 56.46 o 6 4 0 8.71 6.81 22.02 o 7 4 0 32.12 1.69 21.48 o 8 4 0 0.47 17.59 65.90 o 9 4 0 156.79 116.14 50.46 o 10 4 0 110.36 158.37 178.87 o 1 5 0 186.23 155.81 20.29 o 2 5 0 1691.74 1767.58 73.40 o 3 5 0 498.31 517.99 35.94 o 4 5 0 729.57 747.63 41.86 o 5 5 0 189.64 170.09 28.19 o 6 5 0 386.43 466.40 53.69 o 7 5 0 507.94 565.02 68.43 o 8 5 0 77.57 95.77 47.20 o 9 5 0 1.22 14.99 67.63 o 0 6 0 55.07 114.66 44.38 o 1 6 0 618.10 732.33 47.78 o 2 6 0 1238.07 1288.02 70.19 o 3 6 0 1853.88 2007.14 125.67 o 4 6 0 232.77 256.76 33.78 o 5 6 0 472.21 497.55 41.57 o 6 6 0 989.77 967.49 64.07 o 7 6 0 318.36 286.04 59.10 o 8 6 0 201.98 204.01 55.47 o 1 7 0 5.23 -4.86 26.08 o 2 7 0 54.51 41.89 28.43 o 3 7 0 26.68 32.48 56.56 o 4 7 0 6.01 -1.95 38.99 o 5 7 0 51.04 19.23 52.98 o 6 7 0 2.33 -5.98 100.87 o 7 7 0 203.95 82.97 57.55 o 8 7 0 7.26 -49.61 49.61 o 0 8 0 551.08 554.09 92.99 o 1 8 0 5.58 -21.11 37.17 o 2 8 0 68.76 68.99 72.43 o 3 8 0 321.61 445.85 84.80 o 4 8 0 201.64 163.22 40.88 o 5 8 0 1.79 -45.32 45.32 o 6 8 0 357.91 489.67 77.62 o 1 9 0 818.69 947.13 84.40 o 2 9 0 534.57 537.43 132.18 o 3 9 0 2.62 68.40 73.39 o 4 9 0 228.63 103.42 55.23 o 5 9 0 84.24 116.32 65.61 o 0 10 0 1.48 92.61 74.93 o 1 10 0 14.89 98.82 74.93 o -11 1 1 14.61 10.37 77.24 o -10 1 1 255.06 180.22 93.76 o -9 1 1 218.02 177.40 42.63 o -8 1 1 1.25 17.60 24.33 o -7 1 1 4267.31 4278.60 183.51 o -6 1 1 1092.71 1051.06 57.93 o -5 1 1 35.90 44.24 18.69 o -4 1 1 1175.00 1135.45 45.17 o -3 1 1 5.63 9.54 11.73 o -2 1 1 2337.64 2184.03 56.47 o -1 1 1 8442.60 7571.69 169.38 o 0 1 1 8486.30 7687.57 386.18 o 1 1 1 602.41 635.68 20.92 o 2 1 1 14609.33 14639.47 289.33 o 3 1 1 27.36 31.79 16.42 o 4 1 1 1075.06 1163.59 47.84 o 5 1 1 583.47 573.96 36.06 o 6 1 1 855.61 934.41 48.92 o 7 1 1 87.30 110.14 29.21 o 8 1 1 823.00 920.27 55.58 o 9 1 1 131.43 203.00 34.07 o 10 1 1 17.51 11.91 58.02 o -10 2 1 24.22 -40.74 40.74 o -9 2 1 11.87 -6.72 51.30 o -8 2 1 696.73 683.78 40.25 o -7 2 1 2.76 -21.24 21.24 o -6 2 1 1683.12 1739.08 59.55 o -5 2 1 1620.14 1713.34 56.34 o -4 2 1 600.35 646.97 29.50 o -3 2 1 4072.27 3925.87 183.03 o -2 2 1 3979.11 3715.25 103.27 o -1 2 1 12645.37 12170.05 272.31 o 0 2 1 5651.08 5558.58 127.79 o 1 2 1 1063.09 1118.96 35.28 o 2 2 1 1681.11 1727.45 48.14 o 3 2 1 1556.10 1528.74 41.80 o 4 2 1 3368.21 3287.80 87.82 o 5 2 1 16.58 16.30 17.66 o 6 2 1 1437.50 1490.80 55.13 o 7 2 1 1237.92 1355.22 55.15 o 8 2 1 369.46 418.07 40.26 o 9 2 1 119.50 -12.30 53.03 o 10 2 1 183.63 280.89 79.92 o -10 3 1 28.50 -3.18 70.32 o -9 3 1 192.76 323.59 73.39 o -8 3 1 49.09 95.60 34.53 o -7 3 1 75.30 139.70 31.50 o -6 3 1 246.43 229.95 30.92 o -5 3 1 1032.33 1019.03 50.45 o -4 3 1 3090.00 2969.70 95.73 o -3 3 1 710.93 724.11 44.49 o -2 3 1 12832.67 12350.69 250.57 o -1 3 1 1064.74 1127.54 34.33 o 0 3 1 538.26 572.43 25.61 o 1 3 1 775.97 798.66 31.04 o 2 3 1 213.57 136.41 18.97 o 3 3 1 74.45 75.40 13.79 o 4 3 1 215.43 227.13 33.97 o 5 3 1 175.17 176.76 29.89 o 6 3 1 194.14 206.14 24.74 o 7 3 1 0.68 27.58 20.86 o 8 3 1 305.55 241.67 34.33 o 9 3 1 7.33 -28.05 54.18 o 10 3 1 51.41 -42.07 64.17 o -10 4 1 8.95 62.57 55.07 o -9 4 1 562.89 642.27 75.30 o -8 4 1 980.52 953.94 80.50 o -7 4 1 186.91 215.37 28.61 o -6 4 1 454.98 469.76 36.05 o -5 4 1 4058.35 4191.76 117.14 o -4 4 1 239.11 227.45 25.62 o -3 4 1 597.28 518.52 30.87 o -2 4 1 4344.83 4009.69 93.67 o -1 4 1 686.19 659.55 39.10 o 0 4 1 4140.03 3950.57 100.91 o 1 4 1 2418.71 2406.48 69.07 o 2 4 1 364.71 339.01 21.43 o 3 4 1 623.70 594.92 37.61 o 4 4 1 3271.57 3157.70 105.94 o 5 4 1 304.81 284.19 31.17 o 6 4 1 413.56 385.21 36.72 o 7 4 1 294.39 234.98 40.07 o 8 4 1 1.25 55.48 43.75 o 9 4 1 369.57 333.80 76.08 o 10 4 1 257.50 300.72 63.06 o -9 5 1 130.81 207.54 59.32 o -8 5 1 2.17 14.53 41.19 o -7 5 1 355.55 443.06 59.93 o -6 5 1 628.33 706.86 72.38 o -5 5 1 373.29 390.79 58.62 o -4 5 1 1237.66 1224.59 52.92 o -3 5 1 1017.45 1098.66 50.21 o -2 5 1 181.11 146.03 40.40 o -1 5 1 1301.08 1153.00 44.56 o 0 5 1 588.50 565.57 31.66 o 1 5 1 431.59 399.35 28.42 o 2 5 1 1993.58 1899.39 63.33 o 3 5 1 479.48 453.99 34.68 o 4 5 1 185.45 182.57 35.05 o 5 5 1 1416.74 1392.77 60.09 o 6 5 1 29.72 29.90 26.71 o 7 5 1 19.50 -21.72 28.33 o 8 5 1 443.91 466.73 66.06 o 9 5 1 68.97 -23.35 51.87 o -8 6 1 24.78 7.57 64.55 o -7 6 1 209.27 189.58 55.08 o -6 6 1 365.01 345.12 58.96 o -5 6 1 197.65 202.44 53.47 o -4 6 1 3.48 -22.47 22.47 o -3 6 1 2.19 27.52 61.67 o -2 6 1 789.09 888.33 53.42 o -1 6 1 717.53 620.38 44.93 o 0 6 1 162.62 114.86 22.77 o 1 6 1 82.56 45.47 25.56 o 2 6 1 165.29 211.06 34.57 o 3 6 1 6.70 21.42 54.56 o 4 6 1 0.84 6.07 27.42 o 5 6 1 214.04 147.71 32.33 o 6 6 1 222.10 201.62 52.50 o 7 6 1 137.45 166.43 51.62 o 8 6 1 19.58 76.02 48.93 o -8 7 1 34.38 -31.95 51.87 o -7 7 1 183.81 130.54 59.91 o -6 7 1 450.07 508.63 75.92 o -5 7 1 397.13 369.89 41.46 o -4 7 1 2043.95 2151.62 94.47 o -3 7 1 200.18 267.83 41.42 o -2 7 1 305.85 301.19 40.62 o -1 7 1 298.21 177.96 34.35 o 0 7 1 462.23 487.90 54.74 o 1 7 1 61.11 104.25 39.05 o 2 7 1 451.44 442.48 44.55 o 3 7 1 381.14 442.84 52.40 o 4 7 1 13.10 -34.60 35.83 o 5 7 1 801.28 764.76 62.97 o 6 7 1 106.86 88.50 50.28 o 7 7 1 25.25 97.49 90.11 o -6 8 1 161.91 174.75 67.82 o -5 8 1 127.69 192.82 55.01 o -4 8 1 72.12 125.45 52.57 o -3 8 1 423.13 378.94 47.63 o -2 8 1 14.64 10.39 31.93 o -1 8 1 48.36 66.56 53.22 o 0 8 1 515.90 479.13 61.02 o 1 8 1 498.17 438.17 60.72 o 2 8 1 76.34 139.86 50.26 o 3 8 1 65.69 41.28 35.50 o 4 8 1 329.08 297.41 74.36 o 5 8 1 67.76 135.61 44.51 o 6 8 1 24.35 3.09 56.05 o -5 9 1 9.94 34.66 57.60 o -4 9 1 0.68 -54.56 59.18 o -3 9 1 8.57 18.69 47.16 o -2 9 1 19.66 -22.14 64.17 o -1 9 1 4.18 96.10 51.78 o 0 9 1 0.14 -44.22 44.22 o 1 9 1 24.83 54.38 58.02 o 2 9 1 65.04 61.62 72.82 o 3 9 1 0.10 -42.27 45.46 o 4 9 1 8.04 41.56 51.82 o 5 9 1 2.96 27.33 65.13 o -1 10 1 43.91 110.67 89.15 o 0 10 1 136.91 160.80 66.43 o 1 10 1 185.76 123.04 73.97 o -8 0 2 2659.83 2475.75 153.70 o -7 0 2 2684.85 2398.90 141.79 o -5 0 2 6351.97 6458.54 303.94 o -4 0 2 673.20 599.05 52.26 o -3 0 2 6216.47 5854.49 262.83 o -2 0 2 2833.30 3173.94 146.40 o -1 0 2 15123.86 15474.68 682.82 o 1 0 2 20472.57 19352.64 589.73 o 2 0 2 3457.41 3702.29 174.84 o 3 0 2 35.74 51.49 24.98 o 4 0 2 502.30 439.59 51.11 o 5 0 2 374.49 334.30 51.49 o 6 0 2 542.64 511.83 62.25 o 7 0 2 5689.35 5882.54 300.49 o 8 0 2 437.82 416.92 71.47 o 9 0 2 676.81 635.94 93.76 o 10 0 2 186.67 326.16 89.53 o -10 1 2 15.08 -65.32 65.32 o -9 1 2 129.67 230.00 39.97 o -8 1 2 60.43 54.09 28.03 o -7 1 2 340.60 349.91 33.54 o -6 1 2 2722.22 2833.81 93.09 o -5 1 2 386.50 386.38 28.15 o -4 1 2 41.22 29.91 22.54 o -3 1 2 72.93 76.60 12.36 o -2 1 2 5728.80 6153.87 181.40 o -1 1 2 1215.67 1316.00 69.27 o 0 1 2 2815.55 2660.95 64.06 o 1 1 2 1388.46 1195.90 38.72 o 2 1 2 7608.14 7501.88 153.20 o 3 1 2 2089.40 2347.86 130.86 o 4 1 2 43.93 41.91 16.57 o 5 1 2 560.30 565.55 43.13 o 6 1 2 935.61 934.01 49.30 o 7 1 2 9.47 87.61 51.49 o 8 1 2 234.17 229.83 78.87 o 9 1 2 32.16 -24.85 24.85 o 10 1 2 105.38 73.01 67.24 o -10 2 2 220.41 242.46 89.53 o -9 2 2 9.40 -16.02 32.00 o -8 2 2 43.09 5.91 31.65 o -7 2 2 6.62 6.70 19.28 o -6 2 2 520.55 660.78 34.67 o -5 2 2 54.56 57.52 14.85 o -4 2 2 924.52 874.21 33.81 o -3 2 2 284.59 281.18 20.38 o -2 2 2 9179.63 8672.83 198.38 o -1 2 2 1440.98 1415.98 57.24 o 0 2 2 2080.62 1937.89 59.85 o 1 2 2 667.15 605.83 25.00 o 2 2 2 1453.02 1463.84 43.17 o 3 2 2 233.85 276.74 16.49 o 4 2 2 2989.54 2932.86 80.27 o 5 2 2 5788.15 5664.94 142.78 o 6 2 2 4.30 2.45 19.54 o 7 2 2 370.51 332.01 29.90 o 8 2 2 303.13 321.71 58.67 o 9 2 2 63.45 18.84 30.79 o 10 2 2 116.63 163.69 74.16 o -10 3 2 316.84 390.50 150.82 o -9 3 2 1102.21 1105.09 85.83 o -8 3 2 104.76 95.02 33.28 o -7 3 2 94.64 155.10 26.69 o -6 3 2 1489.81 1407.30 56.98 o -5 3 2 412.29 327.16 28.18 o -4 3 2 1839.54 1794.69 58.40 o -3 3 2 9633.52 9567.03 355.57 o -2 3 2 85.81 96.38 23.18 o -1 3 2 1404.12 1321.50 37.58 o 0 3 2 1358.58 1228.57 39.35 o 1 3 2 514.37 495.57 33.03 o 2 3 2 2523.07 2501.58 68.98 o 3 3 2 6830.89 6487.89 226.41 o 4 3 2 1314.17 1367.82 47.34 o 5 3 2 3688.97 3993.84 126.86 o 6 3 2 4780.21 4903.01 132.21 o 7 3 2 163.69 137.90 39.68 o 8 3 2 508.33 540.61 43.86 o 9 3 2 1059.69 995.99 116.43 o 10 3 2 8.71 -6.15 59.94 o -10 4 2 25.72 -1.54 79.92 o -9 4 2 100.73 132.99 52.07 o -8 4 2 116.31 198.95 51.25 o -7 4 2 12.37 37.44 50.14 o -6 4 2 285.82 304.04 30.74 o -5 4 2 531.28 477.08 35.35 o -4 4 2 71.58 60.26 18.78 o -3 4 2 31.17 24.00 17.47 o -2 4 2 685.09 695.40 28.10 o -1 4 2 432.02 420.23 26.57 o 0 4 2 197.09 233.73 21.05 o 1 4 2 102.22 149.45 20.57 o 2 4 2 253.94 256.37 23.97 o 3 4 2 18.85 20.85 14.90 o 4 4 2 1362.10 1443.09 97.96 o 5 4 2 33.12 61.89 23.10 o 6 4 2 92.84 104.43 33.85 o 7 4 2 42.16 86.98 37.72 o 8 4 2 4.45 -47.65 47.65 o 9 4 2 15.12 -40.87 40.87 o 10 4 2 61.38 136.23 62.44 o -9 5 2 178.53 106.61 55.44 o -8 5 2 15.27 -33.85 33.85 o -7 5 2 97.41 108.00 33.11 o -6 5 2 137.97 128.05 27.43 o -5 5 2 1.54 20.75 23.31 o -4 5 2 40.48 8.63 22.40 o -3 5 2 1449.09 1562.68 61.61 o -2 5 2 175.57 208.68 25.31 o -1 5 2 1129.28 1262.76 51.80 o 0 5 2 1868.63 1784.77 59.09 o 1 5 2 711.69 652.22 34.93 o 2 5 2 1155.87 1163.60 70.16 o 3 5 2 2667.36 2625.27 84.14 o 4 5 2 395.38 337.50 32.02 o 5 5 2 17.01 37.19 25.06 o 6 5 2 235.30 266.90 38.87 o 7 5 2 0.16 -25.04 37.31 o 8 5 2 12.54 61.10 48.68 o 9 5 2 195.54 221.46 64.49 o -8 6 2 155.82 225.09 62.09 o -7 6 2 279.00 217.62 56.44 o -6 6 2 333.77 329.48 46.66 o -5 6 2 604.43 637.00 109.04 o -4 6 2 582.11 572.55 42.57 o -3 6 2 340.05 411.65 37.77 o -2 6 2 2459.68 2668.82 99.67 o -1 6 2 253.03 226.10 32.62 o 0 6 2 79.19 117.50 37.22 o 1 6 2 3059.31 3126.15 92.63 o 2 6 2 2481.73 2497.79 96.00 o 3 6 2 66.02 28.96 33.91 o 4 6 2 2128.48 2153.08 118.08 o 5 6 2 955.99 1017.65 64.00 o 6 6 2 149.42 211.06 43.03 o 7 6 2 798.29 848.98 89.34 o 8 6 2 649.17 548.59 72.38 o -8 7 2 4.61 -4.37 53.35 o -7 7 2 13.92 -27.67 65.52 o -6 7 2 11.15 33.71 47.26 o -5 7 2 9.34 25.64 44.77 o -4 7 2 14.29 -24.35 28.79 o -3 7 2 166.67 102.76 32.87 o -2 7 2 89.49 115.91 35.63 o -1 7 2 136.79 221.21 34.03 o 0 7 2 87.75 22.59 34.03 o 1 7 2 1.28 8.45 37.31 o 2 7 2 288.71 328.05 42.30 o 3 7 2 131.44 104.63 35.33 o 4 7 2 270.02 330.52 51.00 o 5 7 2 45.91 4.77 36.68 o 6 7 2 76.84 40.68 39.28 o 7 7 2 120.70 2.72 60.33 o -6 8 2 0.97 110.28 89.92 o -5 8 2 259.00 331.24 181.37 o -4 8 2 166.94 250.35 44.37 o -3 8 2 13.50 16.39 32.03 o -2 8 2 40.15 63.27 39.83 o -1 8 2 111.59 118.21 52.26 o 0 8 2 268.99 264.06 73.39 o 1 8 2 249.93 269.93 74.93 o 2 8 2 68.01 37.19 41.80 o 3 8 2 7.31 52.89 37.39 o 4 8 2 189.50 220.48 44.36 o 5 8 2 10.14 47.14 49.57 o 6 8 2 112.20 58.56 56.69 o -5 9 2 2.03 25.03 90.68 o -4 9 2 35.39 40.34 80.69 o -3 9 2 372.28 485.44 67.13 o -2 9 2 114.18 14.19 85.30 o -1 9 2 219.96 252.85 60.62 o 0 9 2 404.25 370.10 108.74 o 1 9 2 87.61 79.11 51.84 o 2 9 2 201.16 215.52 70.89 o 3 9 2 303.44 312.74 63.03 o 4 9 2 45.32 90.62 67.24 o 5 9 2 77.01 64.02 196.93 o -1 10 2 1.72 -9.38 76.47 o 0 10 2 0.21 30.76 59.89 o 1 10 2 0.08 -42.27 68.40 o -10 1 3 22.84 16.91 73.39 o -9 1 3 805.92 815.46 59.66 o -8 1 3 2347.43 2351.79 72.54 o -7 1 3 110.47 60.41 23.63 o -6 1 3 2351.51 2228.15 126.83 o -5 1 3 2148.78 2236.14 74.50 o -4 1 3 11.45 26.61 14.06 o -3 1 3 1715.09 1744.23 44.64 o -2 1 3 28037.61 26504.24 471.69 o -1 1 3 81.76 74.09 13.56 o 0 1 3 15515.22 16128.47 969.92 o 1 1 3 31907.54 32503.79 696.51 o 2 1 3 4155.85 4073.81 114.12 o 3 1 3 867.07 846.20 32.08 o 4 1 3 1065.45 1005.28 45.34 o 5 1 3 70.56 85.11 25.86 o 6 1 3 855.19 887.02 49.87 o 7 1 3 2637.92 2819.69 140.28 o 8 1 3 19.64 47.39 28.67 o 9 1 3 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