#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206675.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_2206675_Fobs loop_ _publ_author_name 'He, Long' _publ_section_title ; Aqua(2,2'-bipyridine-\k^2^N,N')(L-malato-\k^3^O,O',O'')copper(II) ; _journal_coeditor_code CV6564 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1752 _journal_page_last m1754 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.570 _cell_angle_gamma 90.000 _cell_length_a 10.4874 _cell_length_b 6.5998 _cell_length_c 10.7986 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file cv6564Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.08 _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' 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 0 -8 0 2.75 2.56 1.70 o 1 -8 0 41.60 38.23 2.06 o 2 -8 0 28.79 28.67 1.27 o 3 -8 0 16.72 23.18 1.86 o 4 -8 0 13.05 13.54 1.48 o 1 -7 0 9.67 13.36 1.43 o 2 -7 0 35.14 36.83 1.11 o 3 -7 0 25.39 26.29 2.75 o 4 -7 0 110.79 107.97 4.52 o 5 -7 0 94.86 84.64 2.20 o 6 -7 0 273.50 249.14 13.29 o 7 -7 0 97.65 89.09 5.17 o 0 -6 0 504.44 458.47 9.21 o 1 -6 0 182.74 190.85 11.84 o 2 -6 0 279.11 269.30 10.47 o 3 -6 0 113.40 111.60 4.37 o 4 -6 0 45.88 44.19 2.45 o 5 -6 0 345.12 326.28 15.38 o 6 -6 0 117.28 119.36 9.05 o 7 -6 0 24.05 23.85 2.47 o 8 -6 0 75.00 80.58 16.25 o 9 -6 0 19.01 13.16 3.52 o 1 -5 0 255.51 253.85 7.72 o 2 -5 0 451.58 438.22 20.33 o 3 -5 0 305.45 282.75 11.50 o 4 -5 0 339.64 350.37 14.34 o 5 -5 0 70.35 69.05 2.69 o 6 -5 0 605.52 602.15 28.95 o 7 -5 0 197.39 189.58 17.92 o 8 -5 0 47.36 51.32 2.27 o 9 -5 0 217.27 233.58 4.31 o 10 -5 0 30.40 27.66 3.15 o 0 -4 0 3534.22 3884.43 50.30 o 1 -4 0 581.80 616.08 17.85 o 2 -4 0 15.13 17.22 1.08 o 3 -4 0 44.21 33.81 1.76 o 4 -4 0 143.62 145.48 8.56 o 5 -4 0 1438.61 1379.03 99.61 o 6 -4 0 249.89 244.30 8.92 o 7 -4 0 100.19 92.75 6.93 o 8 -4 0 238.66 243.28 21.62 o 9 -4 0 221.61 206.28 4.96 o 10 -4 0 198.28 196.11 5.87 o 11 -4 0 52.05 50.84 3.18 o 1 -3 0 3363.69 3295.40 56.07 o 2 -3 0 998.54 1070.99 7.12 o 3 -3 0 625.63 607.55 6.34 o 4 -3 0 1766.95 1808.47 57.20 o 5 -3 0 232.58 259.41 4.64 o 6 -3 0 485.90 477.97 40.48 o 7 -3 0 176.86 176.80 6.55 o 8 -3 0 14.06 11.55 3.12 o 9 -3 0 226.97 225.05 15.27 o 10 -3 0 54.03 56.47 6.37 o 11 -3 0 183.67 176.35 17.30 o 12 -3 0 105.42 97.91 9.35 o 0 -2 0 30930.87 25709.95 209.87 o 1 -2 0 1974.28 2074.34 43.07 o 2 -2 0 40.00 31.19 0.72 o 3 -2 0 671.11 627.49 10.03 o 4 -2 0 891.96 942.92 32.93 o 5 -2 0 2736.95 2947.27 154.97 o 6 -2 0 95.76 96.21 9.94 o 7 -2 0 338.48 313.48 14.53 o 8 -2 0 531.32 520.53 33.54 o 9 -2 0 70.52 65.17 2.40 o 10 -2 0 468.68 459.77 21.22 o 11 -2 0 90.19 88.12 5.10 o 12 -2 0 104.62 95.82 3.35 o 1 -1 0 3136.78 3194.66 6.00 o 2 -1 0 46.69 50.89 0.66 o 3 -1 0 742.77 753.74 18.48 o 4 -1 0 4104.23 4340.20 135.07 o 5 -1 0 0.47 4.05 1.23 o 6 -1 0 149.01 113.32 12.34 o 7 -1 0 47.16 39.57 1.77 o 8 -1 0 120.43 126.64 6.29 o 9 -1 0 356.45 358.45 18.25 o 10 -1 0 13.80 15.85 5.28 o 11 -1 0 775.38 742.63 21.53 o 12 -1 0 150.54 155.48 4.34 o 2 0 0 5.20 4.31 0.73 o 3 0 0 852.73 829.75 38.78 o 4 0 0 481.96 515.72 10.78 o 5 0 0 4321.34 4794.79 220.64 o 6 0 0 38.71 28.53 1.42 o 7 0 0 79.25 70.49 3.36 o 8 0 0 382.31 376.77 13.79 o 9 0 0 21.14 16.92 2.12 o 10 0 0 630.50 584.32 43.00 o 11 0 0 216.76 201.04 8.56 o 12 0 0 38.26 31.77 3.36 o 13 0 0 160.32 172.47 17.56 o 1 1 0 3143.11 3149.09 58.49 o 2 1 0 16.54 22.06 0.65 o 3 1 0 713.71 732.29 17.48 o 4 1 0 4205.79 4484.39 21.33 o 5 1 0 0.05 5.56 1.21 o 6 1 0 112.66 78.85 3.93 o 7 1 0 63.56 63.19 5.43 o 8 1 0 114.92 134.89 3.07 o 9 1 0 375.98 389.93 16.27 o 10 1 0 19.48 25.24 2.49 o 11 1 0 771.29 711.45 31.58 o 12 1 0 130.18 133.86 3.34 o 0 2 0 31710.98 25267.42 367.03 o 1 2 0 1837.71 1994.26 19.61 o 2 2 0 85.46 74.75 1.89 o 3 2 0 557.03 504.37 12.27 o 4 2 0 949.18 1011.73 17.82 o 5 2 0 2892.47 3097.21 129.62 o 6 2 0 68.45 61.52 1.56 o 7 2 0 331.57 309.31 18.02 o 8 2 0 533.55 528.34 31.08 o 9 2 0 63.22 55.86 2.46 o 10 2 0 491.42 462.71 6.45 o 11 2 0 97.28 91.63 2.65 o 12 2 0 104.42 100.61 2.90 o 1 3 0 3370.26 3453.17 29.51 o 2 3 0 886.64 973.25 3.11 o 3 3 0 650.03 648.82 26.70 o 4 3 0 1836.73 1930.13 68.00 o 5 3 0 220.37 234.34 6.62 o 6 3 0 435.20 416.09 1.98 o 7 3 0 158.49 164.73 8.84 o 8 3 0 10.35 12.27 1.84 o 9 3 0 236.60 247.82 11.31 o 10 3 0 58.52 63.11 3.72 o 11 3 0 201.10 201.63 5.85 o 12 3 0 90.56 93.17 5.47 o 1 4 0 533.48 559.88 26.30 o 2 4 0 0.92 -0.62 1.39 o 3 4 0 70.93 71.00 1.44 o 4 4 0 141.18 156.24 7.41 o 5 4 0 1507.10 1539.49 69.91 o 6 4 0 239.71 245.78 11.34 o 7 4 0 111.56 108.44 2.78 o 8 4 0 282.91 298.04 9.78 o 9 4 0 213.79 211.37 9.28 o 10 4 0 198.89 218.06 10.36 o 11 4 0 51.51 56.17 2.90 o 1 5 0 268.23 259.19 2.90 o 2 5 0 380.73 398.28 22.70 o 3 5 0 352.86 362.74 2.14 o 4 5 0 391.65 442.92 8.52 o 5 5 0 66.14 67.91 2.08 o 6 5 0 569.14 592.64 9.81 o 7 5 0 170.91 176.49 3.59 o 8 5 0 44.40 47.74 2.89 o 9 5 0 212.05 222.35 7.56 o 10 5 0 32.07 36.04 3.13 o 1 6 0 186.55 186.01 3.31 o 2 6 0 226.41 221.14 2.02 o 3 6 0 84.80 89.39 1.98 o 4 6 0 46.74 49.87 2.01 o 5 6 0 363.35 343.00 4.67 o 6 6 0 109.72 104.05 6.14 o 7 6 0 33.41 40.09 9.70 o 8 6 0 85.08 102.80 8.99 o 9 6 0 18.40 30.54 5.84 o 2 7 0 31.72 40.51 7.02 o 4 7 0 139.49 143.42 13.16 o 5 7 0 97.44 99.86 2.56 o 6 7 0 261.07 268.55 20.58 o 7 7 0 92.14 109.86 5.96 o 3 8 0 10.59 15.92 4.42 o 4 8 0 11.58 27.00 4.72 o -4 -8 1 35.15 38.57 1.94 o -3 -8 1 48.59 52.32 4.98 o -2 -8 1 26.42 27.44 2.30 o -1 -8 1 193.67 181.21 9.81 o 0 -8 1 26.48 25.85 2.43 o 1 -8 1 6.07 8.84 1.45 o 2 -8 1 17.99 18.08 1.48 o 3 -8 1 31.81 30.49 3.89 o 4 -8 1 27.90 29.65 1.95 o -7 -7 1 87.20 85.13 5.12 o -6 -7 1 3.20 4.58 1.95 o -5 -7 1 327.14 306.76 9.36 o -4 -7 1 101.04 96.92 2.43 o -3 -7 1 6.52 11.91 1.57 o -2 -7 1 237.44 227.31 6.38 o -1 -7 1 52.70 47.34 1.85 o 0 -7 1 87.00 80.81 3.25 o 1 -7 1 23.63 27.12 2.66 o 2 -7 1 8.51 7.87 1.10 o 3 -7 1 38.05 34.14 3.36 o 4 -7 1 12.11 11.50 2.75 o 5 -7 1 53.90 52.70 3.61 o 6 -7 1 59.12 55.70 4.98 o 7 -7 1 33.17 30.29 3.94 o -9 -6 1 58.30 53.47 3.04 o -8 -6 1 1.69 2.27 2.27 o -7 -6 1 3.08 7.19 1.68 o -6 -6 1 304.78 297.30 14.39 o -5 -6 1 6.07 6.52 1.21 o -4 -6 1 395.55 391.69 16.98 o -3 -6 1 144.52 145.40 6.92 o -2 -6 1 67.23 68.09 1.71 o -1 -6 1 1157.26 1163.69 45.40 o 0 -6 1 42.66 39.61 1.47 o 1 -6 1 109.69 106.83 4.62 o 2 -6 1 81.12 77.74 3.35 o 3 -6 1 263.63 247.72 9.36 o 4 -6 1 332.76 304.23 15.52 o 5 -6 1 56.61 56.17 3.17 o 6 -6 1 82.30 84.70 4.71 o 7 -6 1 115.67 111.00 7.63 o 8 -6 1 0.31 -1.29 3.45 o -10 -5 1 99.02 93.65 2.91 o -9 -5 1 38.78 37.80 2.98 o -8 -5 1 105.63 109.21 6.78 o -7 -5 1 263.95 271.66 28.24 o -6 -5 1 0.68 1.89 1.75 o -5 -5 1 827.57 807.45 25.86 o -4 -5 1 449.65 435.19 13.38 o -3 -5 1 46.54 45.15 3.46 o -2 -5 1 428.68 444.78 13.50 o -1 -5 1 746.36 775.67 28.27 o 0 -5 1 848.47 814.70 8.25 o 1 -5 1 229.01 201.53 11.81 o 2 -5 1 34.49 32.57 2.60 o 3 -5 1 147.05 144.10 4.86 o 4 -5 1 91.97 83.68 3.15 o 5 -5 1 330.12 319.31 11.83 o 6 -5 1 136.61 132.77 12.84 o 7 -5 1 1.91 5.65 4.13 o 8 -5 1 171.09 161.31 4.96 o 9 -5 1 0.08 0.18 2.59 o 10 -5 1 158.87 164.33 14.07 o -11 -4 1 207.53 208.20 10.39 o -10 -4 1 30.82 33.55 3.48 o -9 -4 1 224.70 219.80 16.03 o -8 -4 1 135.39 129.16 13.69 o -7 -4 1 115.48 112.94 2.04 o -6 -4 1 838.46 836.35 47.65 o -5 -4 1 0.09 -0.38 1.46 o -4 -4 1 1040.66 1064.32 78.94 o -3 -4 1 328.29 330.45 10.34 o -2 -4 1 37.36 45.06 1.20 o -1 -4 1 1874.18 1935.60 44.50 o 0 -4 1 207.76 226.40 4.62 o 1 -4 1 118.33 109.60 2.71 o 2 -4 1 71.60 63.43 2.80 o 3 -4 1 261.06 270.04 6.89 o 4 -4 1 1059.22 1026.57 22.61 o 5 -4 1 79.69 77.09 1.51 o 6 -4 1 217.88 204.55 8.92 o 7 -4 1 426.07 421.33 24.05 o 8 -4 1 6.19 8.88 2.21 o 9 -4 1 275.17 276.37 22.74 o 10 -4 1 115.49 119.48 3.16 o 11 -4 1 90.89 82.64 4.93 o -12 -3 1 143.00 142.74 15.43 o -11 -3 1 10.53 10.34 6.13 o -10 -3 1 183.80 181.11 7.79 o -9 -3 1 107.17 101.35 5.25 o -8 -3 1 203.11 204.75 19.34 o -7 -3 1 417.69 397.01 26.20 o -6 -3 1 70.84 78.05 1.65 o -5 -3 1 780.30 735.36 49.71 o -4 -3 1 301.96 280.23 14.09 o -3 -3 1 218.68 225.44 1.80 o -2 -3 1 1433.16 1416.26 24.00 o -1 -3 1 1414.18 1607.96 36.65 o 0 -3 1 5844.33 5709.15 60.09 o 1 -3 1 1214.88 1178.55 33.62 o 2 -3 1 384.50 372.95 7.77 o 3 -3 1 1460.44 1471.58 44.73 o 4 -3 1 56.66 65.42 1.95 o 5 -3 1 1409.91 1446.85 45.82 o 6 -3 1 333.19 313.28 19.08 o 7 -3 1 102.51 98.07 8.50 o 8 -3 1 190.72 205.79 19.01 o 9 -3 1 21.51 25.85 2.65 o 10 -3 1 201.77 198.02 19.01 o 11 -3 1 229.46 208.85 9.92 o -12 -2 1 57.01 55.05 10.29 o -11 -2 1 536.95 540.89 13.50 o -10 -2 1 175.67 165.79 4.34 o -9 -2 1 362.19 352.01 22.00 o -8 -2 1 250.41 251.46 11.44 o -7 -2 1 133.81 126.98 7.05 o -6 -2 1 1539.38 1478.78 85.50 o -5 -2 1 483.06 478.31 18.20 o -4 -2 1 314.82 318.28 12.36 o -3 -2 1 1576.99 1637.47 75.16 o -2 -2 1 1580.91 1712.06 37.72 o -1 -2 1 4376.02 4347.71 47.49 o 0 -2 1 2655.10 2671.53 27.15 o 1 -2 1 549.66 532.97 9.46 o 2 -2 1 1039.32 1007.03 20.12 o 3 -2 1 87.55 92.53 2.01 o 4 -2 1 2786.75 3014.52 35.25 o 5 -2 1 570.00 575.20 27.03 o 6 -2 1 141.56 132.07 7.97 o 7 -2 1 412.61 391.44 11.69 o 8 -2 1 23.12 21.67 2.89 o 9 -2 1 286.02 287.62 11.79 o 10 -2 1 234.29 218.15 14.91 o 11 -2 1 124.60 130.49 12.69 o 12 -2 1 110.08 116.28 3.71 o -13 -1 1 106.75 102.03 6.55 o -12 -1 1 233.42 220.18 20.61 o -11 -1 1 11.00 15.72 5.90 o -10 -1 1 684.37 671.59 33.42 o -9 -1 1 165.85 160.25 4.10 o -8 -1 1 176.72 165.70 2.15 o -7 -1 1 985.45 928.37 49.75 o -6 -1 1 370.63 434.20 24.53 o -5 -1 1 1184.97 1142.01 47.29 o -4 -1 1 170.07 177.02 4.50 o -3 -1 1 770.09 830.76 24.16 o -2 -1 1 1094.29 1191.46 16.45 o -1 -1 1 1335.23 1404.51 42.90 o 0 -1 1 8549.42 7940.27 192.92 o 1 -1 1 2212.28 2197.58 68.81 o 2 -1 1 215.25 204.03 3.41 o 3 -1 1 759.39 680.11 5.42 o 4 -1 1 256.81 262.99 2.49 o 5 -1 1 4024.85 4501.08 105.92 o 6 -1 1 1234.89 1205.07 64.94 o 7 -1 1 18.10 16.93 1.77 o 8 -1 1 157.12 156.63 8.59 o 9 -1 1 7.80 1.90 2.34 o 10 -1 1 578.97 590.41 19.46 o 11 -1 1 353.27 326.49 12.53 o 12 -1 1 24.80 23.06 4.48 o -13 0 1 112.19 106.84 6.46 o -12 0 1 24.08 29.65 6.28 o -11 0 1 366.96 379.13 28.62 o -10 0 1 97.33 96.55 10.18 o -9 0 1 498.55 475.77 18.01 o -8 0 1 281.83 296.13 10.23 o -7 0 1 88.27 97.30 1.77 o -6 0 1 600.39 518.58 2.79 o -5 0 1 361.08 388.23 19.04 o -4 0 1 4.23 5.76 1.50 o -3 0 1 1567.42 1544.10 42.62 o -2 0 1 0.96 3.58 1.44 o -1 0 1 4194.94 3831.44 359.38 o 1 0 1 4253.54 4401.73 90.00 o 2 0 1 9417.99 10866.03 134.53 o 3 0 1 684.96 761.98 27.95 o 4 0 1 5123.78 5402.28 123.62 o 5 0 1 256.66 241.59 11.13 o 6 0 1 95.33 88.48 3.81 o 7 0 1 435.87 413.70 22.90 o 8 0 1 1.00 2.88 2.02 o 9 0 1 25.21 35.64 2.39 o 10 0 1 386.52 361.75 3.28 o 11 0 1 65.53 59.74 2.98 o 12 0 1 91.69 82.66 3.38 o -13 1 1 88.58 82.06 16.99 o -12 1 1 217.78 231.26 4.46 o -11 1 1 9.51 16.36 3.42 o -10 1 1 670.73 657.79 28.20 o -9 1 1 146.06 125.44 3.39 o -8 1 1 195.46 182.47 18.93 o -7 1 1 977.78 903.81 64.00 o -6 1 1 378.44 407.72 27.91 o -5 1 1 1258.06 1189.02 24.91 o -4 1 1 109.19 110.53 1.11 o -3 1 1 840.87 917.35 41.32 o -2 1 1 820.58 859.36 27.72 o -1 1 1 1336.29 1399.81 50.78 o 0 1 1 8693.15 8204.77 108.15 o 1 1 1 2300.74 2308.47 41.14 o 2 1 1 189.25 187.28 9.08 o 3 1 1 702.41 639.60 17.35 o 4 1 1 269.40 275.38 21.44 o 5 1 1 4118.89 4625.33 250.29 o 6 1 1 1285.11 1261.34 82.87 o 7 1 1 24.50 23.71 1.77 o 8 1 1 179.32 175.88 14.79 o 9 1 1 10.25 11.71 2.25 o 10 1 1 598.46 577.33 51.07 o 11 1 1 378.11 381.86 24.80 o 12 1 1 19.47 24.32 2.71 o -12 2 1 57.44 58.54 5.57 o -11 2 1 547.96 541.58 41.47 o -10 2 1 182.39 179.55 24.24 o -9 2 1 366.90 354.49 28.30 o -8 2 1 257.33 254.22 22.43 o -7 2 1 138.87 143.74 9.89 o -6 2 1 1476.95 1486.61 83.42 o -5 2 1 508.62 503.40 41.18 o -4 2 1 223.54 198.77 11.06 o -3 2 1 1845.02 1884.51 39.60 o -2 2 1 1477.93 1591.63 25.30 o -1 2 1 4119.43 4108.07 84.54 o 0 2 1 2800.26 2855.33 25.45 o 1 2 1 405.32 402.39 25.80 o 2 2 1 1001.62 1044.30 36.89 o 3 2 1 78.53 89.44 4.42 o 4 2 1 2786.91 2994.10 57.64 o 5 2 1 496.97 508.82 14.03 o 6 2 1 173.60 165.82 4.93 o 7 2 1 405.51 400.37 14.34 o 8 2 1 23.22 25.40 1.75 o 9 2 1 219.60 231.99 6.11 o 10 2 1 250.44 232.33 7.97 o 11 2 1 124.14 113.30 5.57 o 12 2 1 104.82 104.28 3.15 o -12 3 1 132.26 132.14 5.05 o -11 3 1 9.09 11.65 5.62 o -10 3 1 172.36 170.96 7.02 o -9 3 1 76.65 74.66 3.34 o -8 3 1 226.29 221.97 6.82 o -7 3 1 444.93 415.58 9.54 o -6 3 1 74.58 78.28 3.29 o -5 3 1 775.83 772.70 19.49 o -4 3 1 265.12 245.71 6.05 o -3 3 1 252.46 264.75 2.25 o -2 3 1 1284.20 1337.40 59.48 o -1 3 1 1428.87 1651.36 41.05 o 0 3 1 5835.85 5624.58 32.20 o 1 3 1 1197.91 1257.95 14.77 o 2 3 1 418.95 405.78 15.22 o 3 3 1 1415.68 1417.56 10.95 o 4 3 1 65.37 70.07 1.30 o 5 3 1 1499.13 1572.37 56.82 o 6 3 1 315.90 324.37 9.41 o 7 3 1 131.51 132.23 6.24 o 8 3 1 210.58 224.00 8.15 o 9 3 1 25.73 24.78 2.12 o 10 3 1 214.11 225.28 9.34 o 11 3 1 250.59 253.71 14.65 o -11 4 1 211.72 211.94 7.07 o -10 4 1 36.21 37.35 2.38 o -9 4 1 218.06 226.28 7.19 o -8 4 1 113.99 109.13 3.57 o -7 4 1 141.96 149.08 6.52 o -6 4 1 835.93 824.39 36.64 o -5 4 1 0.69 6.45 1.74 o -4 4 1 1018.11 1078.90 3.32 o -3 4 1 341.66 359.68 10.48 o -2 4 1 28.44 32.44 2.98 o -1 4 1 1832.44 1837.35 69.21 o 0 4 1 250.76 274.03 2.01 o 1 4 1 72.09 70.86 2.27 o 2 4 1 87.63 83.97 2.42 o 3 4 1 243.17 264.69 13.54 o 4 4 1 1115.42 1209.39 18.53 o 5 4 1 72.99 73.83 2.12 o 6 4 1 218.78 218.45 2.72 o 7 4 1 450.80 454.60 9.56 o 8 4 1 5.24 0.83 1.83 o 9 4 1 243.18 247.46 7.52 o 10 4 1 140.69 142.34 2.65 o 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