#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202655.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_2202655_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Mockler, Garry M.' 'McKern, Owen' _publ_section_title ; catena-Poly[[(pyridine-\kN)copper(II)]-\m-N-salicylideneglycinato-\k^4^O,N,O':O'] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1104 _journal_page_last m1106 _journal_volume 59 _journal_year 2003 _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 102.929 _cell_angle_gamma 90.000 _cell_length_a 11.8517 _cell_length_b 11.7867 _cell_length_c 9.6046 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file fl6068Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gmm3a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.99 _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 5744.71 4805.94 42.35 o 3 0 0 3628.80 2999.07 24.99 o 4 0 0 4162.77 3681.70 46.13 o 5 0 0 374.69 263.15 7.35 o 6 0 0 136.69 185.83 6.04 o 7 0 0 5259.91 5562.16 106.01 o 8 0 0 4789.17 4713.16 131.86 o 9 0 0 11.62 1.92 5.26 o 10 0 0 4857.21 5035.34 63.48 o 11 0 0 516.06 544.70 16.03 o 12 0 0 14.08 19.42 13.57 o 13 0 0 1174.30 1358.07 44.87 o 14 0 0 11.54 11.34 7.65 o 15 0 0 297.28 359.26 11.96 o 2 1 0 3412.00 2756.45 81.68 o 3 1 0 3433.24 3063.87 66.95 o 4 1 0 52.70 42.45 10.26 o 5 1 0 209.43 191.89 5.67 o 6 1 0 10.22 27.54 4.44 o 7 1 0 17.38 15.89 7.51 o 8 1 0 186.68 183.43 7.70 o 9 1 0 814.77 845.63 27.56 o 10 1 0 483.87 517.14 14.91 o 11 1 0 409.00 408.38 13.11 o 12 1 0 127.70 146.77 7.59 o 13 1 0 174.82 177.65 10.92 o 14 1 0 112.10 106.14 8.29 o 0 2 0 6317.05 6988.80 40.68 o 1 2 0 193.40 227.06 19.89 o 2 2 0 146.30 106.13 11.80 o 3 2 0 93.05 71.55 3.09 o 4 2 0 1295.34 1222.66 20.25 o 5 2 0 2680.01 2450.70 31.16 o 6 2 0 1334.54 1303.44 38.59 o 7 2 0 889.59 855.21 30.63 o 8 2 0 1516.41 1491.76 32.34 o 9 2 0 280.69 269.15 9.23 o 10 2 0 522.04 543.83 15.01 o 11 2 0 105.47 116.48 6.25 o 12 2 0 146.32 147.21 6.95 o 13 2 0 41.50 61.87 11.77 o 14 2 0 36.98 29.21 7.85 o 1 3 0 130.86 175.16 19.36 o 2 3 0 5491.60 5071.75 535.07 o 3 3 0 1580.69 1477.44 85.46 o 4 3 0 8585.81 7470.11 218.48 o 5 3 0 970.59 935.39 45.84 o 6 3 0 4292.28 3749.93 43.41 o 7 3 0 3739.41 3501.05 45.37 o 8 3 0 382.60 366.83 20.34 o 9 3 0 1757.99 1857.44 71.15 o 10 3 0 350.54 348.46 11.12 o 11 3 0 1116.80 1149.69 42.88 o 12 3 0 423.29 481.13 15.62 o 13 3 0 258.80 298.14 10.41 o 14 3 0 441.96 503.89 16.03 o 0 4 0 544.50 519.91 17.93 o 1 4 0 1431.04 1591.31 80.99 o 2 4 0 459.67 397.27 30.97 o 3 4 0 5614.48 5308.92 519.07 o 4 4 0 1806.41 1726.94 109.61 o 5 4 0 2837.13 2523.81 34.98 o 6 4 0 951.52 933.31 24.27 o 7 4 0 857.41 824.74 25.00 o 8 4 0 808.64 833.22 27.32 o 9 4 0 246.44 246.48 13.41 o 10 4 0 695.62 757.97 39.15 o 11 4 0 20.75 24.81 6.01 o 12 4 0 274.70 290.29 9.71 o 13 4 0 381.79 408.05 35.73 o 14 4 0 106.44 131.97 19.10 o 1 5 0 691.42 717.06 16.23 o 2 5 0 4034.63 4150.07 379.67 o 3 5 0 6.62 19.20 2.58 o 4 5 0 1252.28 1250.43 57.95 o 5 5 0 69.22 72.94 3.61 o 6 5 0 426.00 368.47 10.51 o 7 5 0 16.17 17.98 4.07 o 8 5 0 285.64 256.17 11.66 o 9 5 0 214.30 236.57 7.59 o 10 5 0 58.18 64.92 5.95 o 11 5 0 56.82 61.46 6.64 o 12 5 0 173.83 183.53 8.10 o 13 5 0 4.46 3.91 7.64 o 14 5 0 13.86 33.52 13.01 o 0 6 0 587.52 503.83 23.70 o 1 6 0 40.53 25.82 2.65 o 2 6 0 6116.34 6073.28 310.48 o 3 6 0 4109.37 3993.63 502.59 o 4 6 0 334.69 322.51 22.46 o 5 6 0 4510.41 4264.12 272.92 o 6 6 0 269.63 245.36 7.65 o 7 6 0 462.95 416.92 12.96 o 8 6 0 210.68 219.71 7.19 o 9 6 0 173.57 174.44 16.32 o 10 6 0 425.41 435.38 30.34 o 11 6 0 176.80 208.08 17.67 o 12 6 0 226.50 228.25 16.58 o 13 6 0 385.00 386.03 41.47 o 1 7 0 2764.07 2681.54 36.80 o 2 7 0 92.41 77.79 3.52 o 3 7 0 1424.71 1480.25 155.61 o 4 7 0 3147.84 2877.42 350.68 o 5 7 0 174.81 193.02 22.48 o 6 7 0 1711.59 1713.56 124.85 o 7 7 0 1147.31 1101.78 34.08 o 8 7 0 9.18 6.69 5.46 o 9 7 0 117.25 122.43 16.29 o 10 7 0 361.87 365.67 13.07 o 11 7 0 956.30 1041.21 42.64 o 12 7 0 389.72 425.36 33.01 o 13 7 0 3.51 19.54 10.13 o 0 8 0 451.61 528.06 19.41 o 1 8 0 2.19 2.93 3.68 o 2 8 0 6.12 11.50 3.64 o 3 8 0 233.94 254.61 18.83 o 4 8 0 103.22 112.25 13.36 o 5 8 0 417.91 430.13 38.75 o 6 8 0 188.45 167.48 8.94 o 7 8 0 40.08 44.04 5.74 o 8 8 0 16.59 8.79 6.02 o 9 8 0 110.19 99.22 7.25 o 10 8 0 117.96 120.66 7.95 o 11 8 0 32.21 19.73 10.47 o 12 8 0 36.80 51.87 8.86 o 1 9 0 1652.05 1677.38 36.60 o 2 9 0 268.56 257.88 9.07 o 3 9 0 361.35 316.63 16.13 o 4 9 0 3085.60 2956.99 317.36 o 5 9 0 169.55 161.32 14.10 o 6 9 0 1797.93 1810.80 186.95 o 7 9 0 1367.04 1314.52 96.65 o 8 9 0 88.88 97.79 7.45 o 9 9 0 1238.52 1289.99 41.71 o 10 9 0 6.47 3.54 7.94 o 11 9 0 244.53 244.29 12.14 o 12 9 0 176.86 173.58 15.63 o 0 10 0 1171.53 1321.74 53.11 o 1 10 0 481.19 525.93 43.22 o 2 10 0 694.18 623.26 16.78 o 3 10 0 1102.40 1034.75 41.34 o 4 10 0 21.60 30.64 5.69 o 5 10 0 735.17 692.85 114.27 o 6 10 0 74.69 58.69 8.76 o 7 10 0 1021.54 1028.22 70.57 o 8 10 0 772.04 771.20 21.92 o 9 10 0 12.97 23.13 8.31 o 10 10 0 192.74 175.58 23.96 o 11 10 0 120.23 145.72 18.70 o 1 11 0 46.76 39.95 6.39 o 2 11 0 9.52 12.45 5.73 o 3 11 0 2.94 -2.99 5.70 o 4 11 0 13.81 22.09 6.28 o 5 11 0 2.98 11.12 6.77 o 6 11 0 75.00 86.02 29.55 o 7 11 0 11.46 4.25 7.98 o 8 11 0 35.49 21.08 8.83 o 9 11 0 2.78 -9.17 9.17 o 10 11 0 1.01 4.59 9.89 o 0 12 0 1164.37 1313.17 45.44 o 1 12 0 248.69 260.35 13.65 o 2 12 0 659.89 662.97 20.21 o 3 12 0 622.46 576.42 39.17 o 4 12 0 2.21 0.74 7.10 o 5 12 0 108.52 109.99 14.81 o 6 12 0 116.27 108.38 19.81 o 7 12 0 291.05 297.66 34.09 o 8 12 0 364.17 406.24 48.30 o 9 12 0 3.30 -13.39 20.34 o 1 13 0 835.47 905.44 27.21 o 2 13 0 685.73 701.66 47.80 o 3 13 0 5.46 1.65 11.24 o 4 13 0 347.08 356.42 14.73 o 5 13 0 1.08 5.61 8.99 o 6 13 0 306.25 351.22 42.06 o 7 13 0 46.41 44.99 11.24 o 0 14 0 93.64 91.36 16.82 o 1 14 0 108.02 106.89 14.73 o 2 14 0 195.30 187.13 16.37 o 3 14 0 3.95 18.53 9.14 o 4 14 0 2.32 -7.65 17.06 o 5 14 0 2.72 -7.14 14.31 o 6 14 0 9.81 4.50 11.70 o 1 15 0 317.61 413.04 16.16 o 2 15 0 106.45 121.20 13.09 o 3 15 0 19.22 -4.64 12.14 o -15 1 1 39.64 27.51 11.85 o -14 1 1 289.07 265.19 12.75 o -13 1 1 216.67 219.54 11.48 o -12 1 1 0.44 -2.33 8.04 o -11 1 1 865.89 891.18 30.68 o -10 1 1 1273.07 1142.09 45.87 o -9 1 1 2396.23 2380.30 57.98 o -8 1 1 3144.94 3109.49 60.62 o -7 1 1 23.08 36.40 4.50 o -6 1 1 329.10 205.57 8.20 o -5 1 1 6.46 7.51 3.02 o -4 1 1 86.52 80.67 3.54 o -3 1 1 1130.08 1053.79 21.32 o -2 1 1 5678.84 6536.60 42.22 o -1 1 1 12982.23 14756.78 51.68 o 0 1 1 10239.54 11780.34 44.01 o 1 1 1 348.95 368.14 10.42 o 2 1 1 319.91 355.02 13.07 o 3 1 1 1031.43 1072.36 23.75 o 4 1 1 2059.07 1873.18 35.02 o 5 1 1 5460.44 4911.10 61.68 o 6 1 1 72.46 60.10 4.34 o 7 1 1 2126.91 2003.74 48.30 o 8 1 1 116.57 107.18 7.19 o 9 1 1 1478.66 1549.16 51.63 o 10 1 1 569.32 617.36 23.54 o 11 1 1 0.75 4.97 7.99 o 12 1 1 536.79 628.94 27.40 o 13 1 1 126.58 130.40 11.27 o 14 1 1 287.31 314.50 14.12 o -15 2 1 328.80 337.19 16.24 o -14 2 1 100.87 106.23 11.06 o -13 2 1 3.22 20.90 9.20 o -12 2 1 1008.77 1163.35 53.11 o -11 2 1 285.75 268.95 13.60 o -10 2 1 1159.22 1113.94 46.02 o -9 2 1 2316.23 2209.80 57.50 o -8 2 1 929.67 912.02 36.34 o -7 2 1 2679.13 2323.00 49.57 o -6 2 1 423.87 406.23 14.39 o -5 2 1 5034.82 4618.29 57.56 o -4 2 1 3537.53 3295.28 44.12 o -3 2 1 7.10 10.00 2.49 o -2 2 1 11135.91 11854.08 64.33 o -1 2 1 783.12 834.36 16.19 o 0 2 1 4457.82 5263.37 36.82 o 1 2 1 32757.06 33578.02 98.29 o 2 2 1 9432.37 10537.15 65.39 o 3 2 1 5763.59 5477.56 54.49 o 4 2 1 830.21 721.79 23.91 o 5 2 1 3703.96 3312.58 53.17 o 6 2 1 320.51 249.64 11.16 o 7 2 1 2.65 1.16 4.92 o 8 2 1 2028.25 2164.99 55.81 o 9 2 1 735.59 778.02 27.46 o 10 2 1 181.65 164.63 8.99 o 11 2 1 1700.49 1852.02 65.65 o 12 2 1 33.92 34.23 9.68 o 13 2 1 502.57 554.56 23.65 o 14 2 1 252.59 238.74 13.97 o -14 3 1 5.40 3.44 10.16 o -13 3 1 76.69 85.54 10.05 o -12 3 1 18.16 26.40 8.68 o -11 3 1 204.08 207.32 9.47 o -10 3 1 30.50 26.34 6.98 o -9 3 1 22.52 18.20 6.08 o -8 3 1 8.54 9.05 5.24 o -7 3 1 144.58 138.55 6.61 o -6 3 1 70.53 53.96 4.39 o -5 3 1 17.92 17.77 3.49 o -4 3 1 0.39 1.11 2.91 o -3 3 1 149.25 157.33 6.82 o -2 3 1 138.51 164.47 6.72 o -1 3 1 2840.28 3091.93 35.13 o 0 3 1 5488.75 6315.15 46.45 o 1 3 1 7273.05 8112.48 55.39 o 2 3 1 2725.48 2874.39 38.57 o 3 3 1 1034.54 1012.90 27.24 o 4 3 1 2118.54 2018.50 40.15 o 5 3 1 324.50 351.58 13.38 o 6 3 1 330.29 303.81 12.59 o 7 3 1 732.35 744.43 34.33 o 8 3 1 1367.69 1445.26 48.56 o 9 3 1 137.17 127.17 8.04 o 10 3 1 78.22 66.44 8.36 o 11 3 1 1.41 4.02 8.57 o 12 3 1 206.33 235.52 13.07 o 13 3 1 89.94 90.67 11.59 o 14 3 1 23.91 50.68 12.17 o -14 4 1 152.57 162.25 12.01 o -13 4 1 111.21 110.83 10.79 o -12 4 1 750.19 759.72 30.21 o -11 4 1 25.91 18.41 7.99 o -10 4 1 340.10 332.91 14.60 o -9 4 1 323.75 367.03 15.34 o -8 4 1 1.66 -5.55 5.55 o -7 4 1 3903.83 3494.35 65.07 o -6 4 1 381.96 377.77 15.08 o -5 4 1 4554.31 3927.87 59.83 o -4 4 1 5649.45 5150.95 63.64 o -3 4 1 854.23 792.67 24.92 o -2 4 1 2348.58 2139.01 36.45 o -1 4 1 50.47 75.54 3.49 o 0 4 1 1662.65 1657.93 28.46 o 1 4 1 4010.38 4145.77 44.70 o 2 4 1 68.13 72.00 4.13 o 3 4 1 7432.16 7130.31 73.22 o 4 4 1 405.78 361.05 13.60 o 5 4 1 626.12 584.93 27.56 o 6 4 1 2143.06 2050.61 50.94 o 7 4 1 79.61 100.35 6.61 o 8 4 1 404.26 435.17 18.57 o 9 4 1 33.21 27.46 7.51 o 10 4 1 481.23 527.96 23.33 o 11 4 1 1017.24 1106.75 39.15 o 12 4 1 158.14 184.04 11.85 o 13 4 1 101.12 119.56 12.64 o 14 4 1 196.30 231.18 14.71 o -14 5 1 158.40 141.99 12.64 o -13 5 1 783.53 764.05 31.42 o -12 5 1 15.42 26.34 9.26 o -11 5 1 1826.60 1747.54 63.59 o -10 5 1 753.10 743.48 28.46 o -9 5 1 738.09 715.91 25.18 o -8 5 1 971.60 931.80 41.05 o -7 5 1 206.04 209.86 8.57 o -6 5 1 7111.52 5965.47 83.32 o -5 5 1 791.94 665.87 28.88 o -4 5 1 5170.86 4545.44 64.91 o -3 5 1 8957.10 7611.23 79.03 o -2 5 1 110.71 109.82 5.08 o -1 5 1 1200.14 1101.14 29.47 o 0 5 1 1203.95 1191.02 28.88 o 1 5 1 371.56 307.36 11.00 o 2 5 1 8651.09 9240.38 84.32 o 3 5 1 909.60 849.65 30.10 o 4 5 1 7305.31 6339.70 80.73 o 5 5 1 2117.88 1976.61 49.67 o 6 5 1 890.32 858.17 36.98 o 7 5 1 3890.51 3822.49 77.82 o 8 5 1 252.17 278.10 13.70 o 9 5 1 565.83 647.99 24.92 o 10 5 1 877.45 954.76 35.92 o 11 5 1 11.46 12.70 10.16 o 12 5 1 508.36 552.55 27.09 o 13 5 1 23.98 28.14 12.43 o -14 6 1 26.54 14.28 11.69 o -13 6 1 25.41 40.42 10.63 o -12 6 1 77.89 67.77 10.32 o -11 6 1 174.89 171.93 10.58 o -10 6 1 3.69 9.36 7.88 o -9 6 1 228.03 217.16 9.73 o -8 6 1 1732.39 1643.33 54.44 o -7 6 1 765.60 633.76 24.65 o -6 6 1 34.73 32.27 5.66 o -5 6 1 197.84 170.77 8.57 o -4 6 1 8.66 20.21 4.55 o -3 6 1 14.25 13.17 4.07 o -2 6 1 321.74 287.68 10.90 o -1 6 1 82.16 72.74 4.44 o 0 6 1 318.62 338.73 13.12 o 1 6 1 330.80 323.97 12.64 o 2 6 1 2023.69 2343.27 48.62 o 3 6 1 84.25 99.82 5.34 o 4 6 1 977.42 933.50 37.14 o 5 6 1 609.89 604.87 22.91 o 6 6 1 6.06 10.58 6.24 o 7 6 1 218.97 220.18 11.16 o 8 6 1 33.32 34.91 8.09 o 9 6 1 21.60 33.75 8.78 o 10 6 1 60.95 59.94 10.16 o 11 6 1 39.63 51.63 11.27 o 12 6 1 26.97 44.65 12.11 o 13 6 1 7.22 4.07 13.01 o -13 7 1 187.04 180.82 13.28 o -12 7 1 188.95 179.86 11.96 o -11 7 1 283.08 308.68 13.28 o -10 7 1 43.67 33.01 8.78 o -9 7 1 436.16 436.49 18.52 o -8 7 1 119.06 112.10 8.09 o -7 7 1 14.91 34.07 6.72 o -6 7 1 853.16 773.42 26.77 o -5 7 1 996.43 914.66 39.25 o -4 7 1 1020.75 773.05 36.13 o -3 7 1 3934.09 3103.93 62.16 o -2 7 1 243.55 259.48 10.95 o -1 7 1 1964.66 1723.74 45.87 o 0 7 1 512.98 487.70 18.57 o 1 7 1 556.11 532.29 25.82 o 2 7 1 825.35 952.38 35.81 o 3 7 1 188.81 176.74 6.88 o 4 7 1 1308.58 1135.74 44.23 o 5 7 1 2028.10 1950.31 58.61 o 6 7 1 231.23 241.12 12.80 o 7 7 1 1879.62 2010.04 66.50 o 8 7 1 143.19 180.66 10.16 o 9 7 1 585.12 595.67 25.71 o 10 7 1 569.47 661.06 28.94 o 11 7 1 161.79 170.34 13.70 o 12 7 1 153.23 181.50 14.65 o 13 7 1 0.68 -14.39 14.39 o -13 8 1 257.40 252.55 14.23 o -12 8 1 192.85 175.79 12.80 o -11 8 1 60.16 64.12 10.58 o -10 8 1 118.28 129.71 10.42 o -9 8 1 138.02 127.17 9.79 o -8 8 1 92.68 101.52 8.94 o -7 8 1 1528.06 1382.31 55.28 o -6 8 1 1216.03 1134.20 48.83 o -5 8 1 708.79 607.62 23.75 o -4 8 1 3389.18 2716.48 66.34 o -3 8 1 125.49 109.56 6.72 o -2 8 1 5496.43 4456.67 79.72 o -1 8 1 1326.90 1095.64 41.79 o 0 8 1 2948.43 2626.71 61.89 o 1 8 1 609.49 622.44 23.22 o 2 8 1 211.73 202.03 9.26 o 3 8 1 1618.12 1458.23 51.05 o 4 8 1 1647.56 1486.42 53.91 o 5 8 1 283.03 278.10 12.54 o 6 8 1 2206.97 2458.70 73.27 o 7 8 1 18.63 6.77 9.10 o 8 8 1 1795.91 2030.09 76.18 o 9 8 1 554.03 636.46 27.77 o 10 8 1 376.47 453.58 19.52 o 11 8 1 352.69 420.62 17.19 o 12 8 1 9.14 9.42 14.34 o -12 9 1 134.33 156.01 13.38 o -11 9 1 116.47 109.08 12.27 o -10 9 1 82.13 70.52 10.74 o -9 9 1 68.82 74.96 10.05 o -8 9 1 3.92 -0.26 8.94 o -7 9 1 158.05 130.61 9.63 o -6 9 1 124.66 114.00 8.94 o -5 9 1 143.25 133.58 8.46 o -4 9 1 6.38 2.38 6.93 o -3 9 1 1050.66 866.37 30.47 o -2 9 1 21.65 18.78 6.56 o -1 9 1 220.93 153.04 7.94 o 0 9 1 39.16 24.97 6.45 o 1 9 1 263.66 204.04 11.00 o 2 9 1 304.54 247.21 12.27 o 3 9 1 80.81 95.38 8.15 o 4 9 1 46.16 49.20 8.31 o 5 9 1 79.21 83.43 9.31 o 6 9 1 8.22 4.60 9.42 o 7 9 1 859.99 910.54 36.82 o 8 9 1 5.90 -0.85 11.37 o 9 9 1 298.91 366.66 19.20 o 10 9 1 29.09 18.94 14.02 o 11 9 1 142.96 167.17 16.56 o -11 10 1 60.61 36.71 12.64 o -10 10 1 224.32 200.87 13.49 o -9 10 1 374.32 372.64 17.77 o -8 10 1 61.34 58.24 10.47 o -7 10 1 443.37 462.41 19.26 o -6 10 1 1.28 16.51 8.78 o -5 10 1 422.36 381.42 16.40 o -4 10 1 22.26 11.96 7.88 o -3 10 1 168.11 120.62 9.10 o -2 10 1 724.30 553.56 24.76 o -1 10 1 682.56 552.29 23.06 o 0 10 1 214.37 171.45 9.15 o 1 10 1 301.10 237.37 13.07 o 2 10 1 0.45 10.69 6.40 o 3 10 1 282.55 302.33 15.76 o 4 10 1 5.10 -8.99 8.99 o 5 10 1 152.62 157.33 11.43 o 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