#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018122.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_2018122_Fobs loop_ _publ_author_name 'Rogan, Jelena' 'Poleti, Dejan' 'Karanovi\'c, Ljiljana' _publ_section_title ; catena-Poly[[[(di-2-pyridylamine-\k^2^N^2^,N^2'^)copper(II)]-\m-benzene-1,3-dicarboxylato-\k^3^O^1^,O^1'^:O^3^] monohydrate], a zigzag coordination polymer with strong \p--\p interactions ; _journal_coeditor_code BG3138 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m230 _journal_page_last m233 _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 115.285 _cell_angle_gamma 90.000 _cell_length_a 23.2351 _cell_length_b 11.7216 _cell_length_c 13.7825 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file bg3138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Jeca11' _shelx_refln_list_code 4 _shelx_f_calc_maximum 635.13 _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 4 0 0 3236.59 3471.74 45.96 o 6 0 0 11328.96 12721.40 82.43 o 8 0 0 86.19 221.00 19.73 o 10 0 0 678.37 785.44 22.00 o 12 0 0 16768.93 16417.94 108.47 o 14 0 0 3211.60 3321.56 113.06 o 16 0 0 26895.55 25917.77 168.43 o 18 0 0 172.65 224.01 76.85 o 20 0 0 4941.29 4778.11 109.09 o 22 0 0 2.15 12.42 109.12 o 24 0 0 2282.06 2357.30 193.85 o 3 1 0 405.79 497.06 24.99 o 5 1 0 2616.17 2894.21 37.50 o 7 1 0 2550.35 2652.31 42.94 o 9 1 0 1794.72 1923.49 32.01 o 11 1 0 657.14 724.45 22.69 o 13 1 0 863.85 979.43 51.43 o 15 1 0 205.83 216.10 33.77 o 17 1 0 36.03 59.94 60.57 o 19 1 0 56.57 31.00 63.06 o 21 1 0 272.51 241.26 60.33 o 23 1 0 0.83 38.72 81.77 o 25 1 0 26.77 87.67 109.56 o 0 2 0 19384.34 20886.85 244.27 o 2 2 0 9365.99 10024.91 170.39 o 4 2 0 181203.94 192073.11 1722.18 o 6 2 0 83278.23 87660.91 614.46 o 8 2 0 10992.82 10479.23 76.08 o 10 2 0 3814.18 4145.97 55.59 o 12 2 0 15287.59 13999.73 79.77 o 14 2 0 824.31 811.82 52.92 o 16 2 0 15969.60 15441.76 108.55 o 18 2 0 700.73 620.01 60.77 o 20 2 0 6217.23 6013.11 92.37 o 22 2 0 737.65 625.84 87.48 o 24 2 0 3211.90 3266.83 141.03 o 1 3 0 1519.05 1645.16 24.50 o 3 3 0 58.55 67.67 40.16 o 5 3 0 837.48 905.84 59.72 o 7 3 0 1647.19 1870.75 33.78 o 9 3 0 414.03 378.29 23.19 o 11 3 0 2222.78 2192.47 24.69 o 13 3 0 299.56 310.83 17.59 o 15 3 0 1221.28 1212.05 24.55 o 17 3 0 67.34 142.30 56.40 o 19 3 0 608.29 596.38 98.67 o 21 3 0 311.91 276.63 104.49 o 23 3 0 663.93 533.67 88.70 o 25 3 0 171.27 295.48 90.38 o 0 4 0 31712.30 30765.15 398.78 o 2 4 0 933.37 1006.54 31.53 o 4 4 0 58806.91 59745.19 708.04 o 6 4 0 4852.50 5037.15 119.24 o 8 4 0 78122.82 77396.05 595.42 o 10 4 0 6068.32 6263.52 42.47 o 12 4 0 8759.49 8589.53 76.17 o 14 4 0 5114.49 5023.18 55.18 o 16 4 0 57.61 122.61 83.46 o 18 4 0 248.42 175.19 97.47 o 20 4 0 16401.39 15574.95 256.63 o 22 4 0 196.39 258.91 102.92 o 24 4 0 3768.04 3854.61 138.98 o 1 5 0 905.26 869.17 37.09 o 3 5 0 10808.46 11915.53 148.98 o 5 5 0 3441.90 3582.76 44.90 o 7 5 0 50.93 20.70 37.00 o 9 5 0 1274.07 1175.86 43.33 o 11 5 0 4777.34 4711.53 62.61 o 13 5 0 3727.47 3767.40 58.10 o 15 5 0 60.80 63.79 40.63 o 17 5 0 2414.79 2173.15 110.52 o 19 5 0 392.66 375.72 98.32 o 21 5 0 118.74 132.07 103.77 o 23 5 0 21.00 56.44 120.54 o 0 6 0 10394.70 9400.68 113.41 o 2 6 0 5029.82 5292.78 57.64 o 4 6 0 17909.58 16662.43 76.28 o 6 6 0 939.93 967.01 32.99 o 8 6 0 27965.35 26644.89 116.12 o 10 6 0 1003.25 994.67 52.79 o 12 6 0 17244.04 16439.90 100.06 o 14 6 0 318.77 298.72 50.22 o 16 6 0 3961.01 4148.00 129.08 o 18 6 0 1649.46 1546.98 114.38 o 20 6 0 4575.36 4957.78 146.18 o 22 6 0 452.33 674.76 108.24 o 1 7 0 4295.30 4617.65 71.46 o 3 7 0 908.81 752.36 45.64 o 5 7 0 620.26 527.89 49.28 o 7 7 0 4215.23 4096.38 81.04 o 9 7 0 701.84 645.27 53.19 o 11 7 0 3211.77 3078.08 67.72 o 13 7 0 185.72 249.87 54.03 o 15 7 0 627.93 600.02 55.22 o 17 7 0 1061.53 1096.23 104.63 o 19 7 0 99.94 114.11 99.75 o 21 7 0 738.74 886.47 120.15 o 0 8 0 15610.44 15622.62 163.07 o 2 8 0 384.30 381.56 61.80 o 4 8 0 13355.29 12678.05 95.05 o 6 8 0 1185.66 1118.09 61.58 o 8 8 0 5848.55 5648.10 80.11 o 10 8 0 1068.10 1065.63 64.23 o 12 8 0 8324.93 8377.02 96.18 o 14 8 0 8.04 34.48 63.64 o 16 8 0 7049.45 6808.96 146.42 o 18 8 0 48.41 67.15 119.99 o 20 8 0 678.43 871.79 134.42 o 1 9 0 17361.54 17174.38 99.25 o 3 9 0 288.16 277.67 68.85 o 5 9 0 1526.47 1518.14 65.18 o 7 9 0 3875.10 4017.53 75.71 o 9 9 0 134.82 195.63 57.75 o 11 9 0 555.47 577.46 62.58 o 13 9 0 111.82 167.01 62.41 o 15 9 0 321.80 368.95 62.62 o 17 9 0 973.66 1083.45 128.25 o 19 9 0 206.54 178.62 113.22 o 0 10 0 8303.01 8158.57 136.16 o 2 10 0 491.40 414.68 61.78 o 4 10 0 2158.89 2193.86 82.56 o 8 10 0 2989.86 2998.29 77.88 o 10 10 0 341.69 371.68 63.70 o 12 10 0 6042.13 5688.79 91.49 o 14 10 0 699.70 693.80 70.21 o 16 10 0 3368.73 3261.95 144.47 o 18 10 0 92.18 247.37 116.85 o 1 11 0 249.04 246.16 67.74 o 3 11 0 3653.56 3642.68 83.47 o 5 11 0 204.00 205.35 69.46 o 7 11 0 2325.46 2184.07 85.57 o 9 11 0 1562.20 1393.37 83.08 o 11 11 0 603.48 672.59 68.68 o 13 11 0 672.46 782.82 74.84 o 15 11 0 83.30 298.80 116.28 o 0 12 0 1977.16 2042.16 166.75 o 2 12 0 54.10 41.62 82.73 o 4 12 0 2917.29 2788.97 87.89 o 6 12 0 7.59 4.32 72.22 o 8 12 0 1305.88 1470.29 90.29 o 10 12 0 440.62 463.54 85.10 o 12 12 0 1077.24 1197.42 93.86 o 1 13 0 1468.33 1500.46 117.78 o 3 13 0 1796.87 1933.75 121.04 o 5 13 0 319.15 437.06 111.97 o 7 13 0 553.06 635.23 114.61 o 9 13 0 777.84 920.65 101.29 o 0 14 0 1128.12 1226.26 166.16 o 2 14 0 0.68 123.84 115.69 o 4 14 0 481.13 613.86 109.24 o -25 1 1 317.39 407.74 84.10 o -23 1 1 1268.06 1290.27 83.93 o -21 1 1 581.35 529.77 59.57 o -19 1 1 6658.01 6511.31 80.70 o -17 1 1 2641.73 2641.76 45.91 o -15 1 1 23404.36 22977.85 230.80 o -13 1 1 1836.63 1648.28 23.15 o -11 1 1 13932.28 12703.91 71.77 o -9 1 1 6976.94 7216.91 85.83 o -7 1 1 45334.02 45653.05 365.12 o -5 1 1 28.52 34.09 10.82 o -3 1 1 37388.43 42403.29 1202.90 o 3 1 1 7832.30 9246.05 165.78 o 5 1 1 21126.16 21018.63 197.06 o 7 1 1 15.73 63.98 29.98 o 9 1 1 9141.73 8036.80 111.53 o 11 1 1 8.13 15.41 48.10 o 13 1 1 33408.37 32196.75 161.94 o 15 1 1 1985.50 1877.75 66.84 o 17 1 1 15167.69 14406.96 116.76 o 19 1 1 166.49 132.93 64.76 o 21 1 1 2950.54 3058.17 75.95 o 23 1 1 4.78 18.91 98.54 o -26 2 1 761.02 754.96 90.06 o -24 2 1 816.35 674.05 90.35 o -22 2 1 3.97 26.59 74.18 o -20 2 1 1087.87 1009.53 59.64 o -18 2 1 1506.37 1426.18 64.97 o -16 2 1 165.30 154.79 54.17 o -14 2 1 76.01 71.52 20.43 o -12 2 1 726.55 739.29 18.48 o -10 2 1 11.55 11.18 18.86 o -8 2 1 497.84 571.56 19.92 o -6 2 1 29339.58 31783.27 365.74 o -4 2 1 39677.02 44134.82 381.67 o -2 2 1 5160.84 5738.06 58.89 o 0 2 1 3509.01 3915.43 41.39 o 2 2 1 43268.74 47820.20 408.75 o 4 2 1 28713.14 32367.68 355.63 o 6 2 1 11532.66 12600.91 62.96 o 8 2 1 3094.33 3242.44 55.08 o 10 2 1 4671.76 5094.24 35.57 o 12 2 1 1813.42 1867.04 29.78 o 14 2 1 287.39 339.98 56.11 o 16 2 1 181.78 210.88 60.90 o 18 2 1 489.91 559.18 64.48 o 20 2 1 112.26 102.30 94.99 o 22 2 1 537.82 460.06 100.88 o 24 2 1 520.43 588.69 93.80 o -25 3 1 566.42 731.82 96.55 o -23 3 1 425.45 484.78 84.74 o -21 3 1 1039.84 1127.89 103.08 o -19 3 1 4575.51 4457.22 116.18 o -17 3 1 573.48 639.01 56.65 o -15 3 1 9247.39 8881.50 94.86 o -13 3 1 2746.85 2721.33 29.29 o -11 3 1 24339.14 23936.53 116.19 o -9 3 1 7859.71 7450.20 50.88 o -7 3 1 70849.16 70605.09 581.50 o -5 3 1 2184.96 1924.91 46.32 o -3 3 1 23073.70 23186.79 193.20 o -1 3 1 13589.33 13677.52 96.88 o 1 3 1 21889.05 21503.63 177.45 o 3 3 1 30.84 46.79 35.26 o 5 3 1 17397.99 15514.72 145.46 o 7 3 1 1128.48 967.00 36.75 o 9 3 1 46670.44 47401.93 626.35 o 11 3 1 6420.92 6040.02 31.60 o 13 3 1 22761.23 21853.79 87.58 o 15 3 1 1334.95 1207.53 61.17 o 17 3 1 2191.58 2218.69 71.92 o 19 3 1 1149.87 1071.73 98.59 o 21 3 1 8145.29 7732.81 153.10 o 23 3 1 571.79 635.20 116.04 o -24 4 1 239.96 240.97 85.72 o -22 4 1 371.84 533.34 104.54 o -20 4 1 337.05 331.83 97.71 o -18 4 1 1393.53 1356.88 96.58 o -16 4 1 1346.63 1333.67 39.26 o -14 4 1 0.53 12.29 28.16 o -12 4 1 549.96 521.76 28.13 o -10 4 1 7955.24 8215.15 53.45 o -8 4 1 13726.25 14359.01 90.90 o -6 4 1 240.04 242.51 40.83 o -4 4 1 11581.90 11901.54 62.36 o -2 4 1 807.69 839.47 23.23 o 0 4 1 2189.79 2149.64 41.48 o 2 4 1 4456.19 4764.30 76.15 o 4 4 1 1661.98 1655.68 42.40 o 6 4 1 992.02 1021.13 43.66 o 8 4 1 3346.06 3745.05 57.22 o 10 4 1 6151.39 6117.32 75.75 o 12 4 1 6808.48 6784.54 56.05 o 14 4 1 275.01 274.27 30.70 o 16 4 1 556.63 570.59 58.61 o 18 4 1 100.08 70.06 98.97 o 20 4 1 372.84 334.05 106.89 o 22 4 1 261.36 346.21 109.24 o -23 5 1 1146.30 1334.69 118.70 o -21 5 1 3262.22 3318.16 129.23 o -19 5 1 3315.03 3169.40 115.78 o -17 5 1 441.53 422.48 86.65 o -15 5 1 1523.61 1593.18 49.64 o -13 5 1 560.52 526.45 21.27 o -11 5 1 28240.38 27694.06 132.74 o -9 5 1 7125.68 6948.75 55.00 o -7 5 1 35640.23 35592.19 175.38 o -5 5 1 19583.62 19009.41 110.54 o -3 5 1 11533.85 11725.02 387.10 o -1 5 1 850.11 828.50 34.00 o 1 5 1 868.78 636.48 36.38 o 3 5 1 114.50 107.99 39.63 o 5 5 1 88729.98 91204.58 1132.68 o 7 5 1 41.24 137.89 46.18 o 9 5 1 18552.78 16888.05 105.97 o 11 5 1 2472.27 2539.75 53.59 o 13 5 1 6187.53 6241.16 53.17 o 15 5 1 990.09 1038.43 142.64 o 17 5 1 6220.29 6411.59 133.70 o 19 5 1 162.68 162.95 99.25 o 21 5 1 4364.56 4462.80 144.39 o 23 5 1 168.85 188.58 125.35 o -22 6 1 48.52 83.68 117.69 o -20 6 1 1147.46 1114.88 116.10 o -18 6 1 240.43 215.28 100.15 o -16 6 1 3801.55 3522.53 62.26 o -14 6 1 3043.15 2980.89 62.82 o -12 6 1 12262.79 11873.08 94.65 o -10 6 1 1136.44 1225.41 62.29 o -8 6 1 6247.94 6026.38 115.56 o -6 6 1 2599.91 2720.14 46.79 o -4 6 1 426.90 291.57 39.98 o -2 6 1 1775.54 1894.13 41.37 o 0 6 1 4274.50 4253.70 52.02 o 2 6 1 1017.40 1013.99 56.20 o 4 6 1 4816.33 5110.27 69.20 o 6 6 1 164.03 142.74 49.04 o 8 6 1 1471.90 1439.28 64.68 o 10 6 1 1177.31 1158.08 53.13 o 12 6 1 702.99 716.34 52.28 o 14 6 1 10649.28 9727.11 115.05 o 16 6 1 420.05 439.97 104.36 o 18 6 1 73.57 111.09 93.47 o 20 6 1 634.21 597.99 117.25 o 22 6 1 10.57 37.30 114.01 o -23 7 1 647.40 737.52 127.63 o -21 7 1 3226.86 3289.63 137.59 o -19 7 1 571.18 626.80 121.91 o -17 7 1 58.24 132.31 98.58 o -15 7 1 1941.70 1970.91 63.41 o -13 7 1 267.17 271.26 54.30 o -11 7 1 19120.03 18180.59 242.30 o -9 7 1 2877.81 2865.94 73.12 o -7 7 1 16232.64 14775.27 238.20 o -5 7 1 7947.24 7374.18 103.53 o -3 7 1 927.01 641.51 101.30 o -1 7 1 50.34 31.52 40.32 o 1 7 1 13675.11 13463.45 86.45 o 3 7 1 8.57 2.01 52.79 o 5 7 1 17506.91 16041.24 111.64 o 7 7 1 781.62 836.86 64.93 o 9 7 1 14896.65 14138.87 132.99 o 11 7 1 1352.19 1307.03 59.62 o 13 7 1 8352.58 8444.59 92.06 o 15 7 1 587.87 665.29 108.98 o 17 7 1 3429.85 3397.31 134.70 o 19 7 1 196.64 191.10 113.47 o 21 7 1 1675.77 1856.93 192.93 o -20 8 1 256.50 337.39 122.07 o -18 8 1 185.83 174.14 102.51 o -16 8 1 2766.42 2540.52 89.14 o -14 8 1 1312.38 1150.13 60.91 o -12 8 1 98.12 112.02 58.98 o -10 8 1 1619.47 1514.13 64.33 o -8 8 1 5916.60 5657.78 90.74 o -6 8 1 1051.68 983.85 89.96 o -4 8 1 3151.93 3086.82 89.23 o -2 8 1 2439.58 2582.80 67.33 o 0 8 1 5401.11 5580.86 82.48 o 2 8 1 3868.35 3881.71 72.67 o 4 8 1 3869.34 3886.00 78.84 o 6 8 1 6.31 7.84 83.63 o 8 8 1 1827.55 1795.78 65.69 o 10 8 1 9.44 11.55 65.39 o 12 8 1 302.89 339.75 59.41 o 14 8 1 223.28 233.86 56.54 o 16 8 1 587.55 699.53 157.63 o 18 8 1 2434.48 2212.99 133.60 o 20 8 1 3426.52 3149.72 152.57 o -19 9 1 840.12 911.18 136.14 o -17 9 1 2098.63 1797.11 114.49 o -15 9 1 3668.59 3341.67 76.46 o -13 9 1 14.51 58.05 60.84 o -11 9 1 2159.25 2215.26 71.87 o -9 9 1 1019.94 1013.40 74.41 o -7 9 1 2009.31 2025.10 75.98 o -5 9 1 2138.49 2156.09 99.80 o -3 9 1 7722.11 7646.77 118.82 o -1 9 1 3122.88 3114.15 67.42 o 1 9 1 12599.87 12783.17 102.42 o 3 9 1 505.64 470.96 63.15 o 5 9 1 4319.67 4198.09 74.57 o 7 9 1 22.70 30.75 57.24 o 9 9 1 5222.92 5404.47 81.32 o 11 9 1 857.31 831.30 64.94 o 13 9 1 5813.38 5575.26 117.65 o 15 9 1 588.04 515.10 111.91 o 17 9 1 2603.05 2517.70 140.12 o 19 9 1 197.17 340.97 125.42 o -18 10 1 11.30 50.10 127.11 o -16 10 1 1274.39 1247.54 124.54 o -14 10 1 88.16 150.99 66.42 o -12 10 1 662.50 817.06 74.75 o -10 10 1 449.12 288.31 73.68 o -8 10 1 1844.33 1742.97 80.81 o -6 10 1 8625.87 8464.06 111.98 o -4 10 1 291.36 364.30 71.96 o -2 10 1 1014.70 1014.22 68.12 o 0 10 1 8096.94 8251.92 102.70 o 2 10 1 2734.91 2814.81 77.98 o 4 10 1 3175.97 3248.66 72.26 o 6 10 1 613.84 561.69 63.26 o 8 10 1 800.31 887.35 66.52 o 10 10 1 35.74 47.02 61.65 o 12 10 1 1994.12 1889.71 75.77 o 14 10 1 701.00 625.26 68.75 o 16 10 1 766.81 804.42 129.50 o -17 11 1 1180.22 1504.41 222.11 o -15 11 1 950.24 1027.21 86.14 o -13 11 1 2677.75 2337.95 100.17 o -11 11 1 403.75 409.75 80.38 o -9 11 1 5.93 28.00 99.55 o -7 11 1 2691.84 2580.90 87.91 o -5 11 1 20.28 37.76 64.77 o -3 11 1 4990.51 4847.23 97.03 o -1 11 1 398.58 334.08 52.13 o 1 11 1 864.09 913.17 67.75 o 3 11 1 921.72 933.50 71.27 o 5 11 1 2465.08 2522.11 85.50 o 7 11 1 62.91 109.32 62.94 o 9 11 1 3554.28 3387.31 82.74 o 11 11 1 67.00 116.44 68.29 o 13 11 1 3211.37 3109.37 84.51 o 15 11 1 284.67 478.96 116.06 o -14 12 1 101.36 21.64 84.71 o -12 12 1 674.80 632.77 87.27 o -10 12 1 70.63 41.10 82.21 o -8 12 1 620.67 649.07 78.56 o -6 12 1 575.42 556.15 76.81 o -4 12 1 956.20 1058.67 74.51 o -2 12 1 2334.01 2396.90 96.40 o 0 12 1 3230.60 3311.44 127.40 o 2 12 1 4.15 116.13 92.68 o 4 12 1 1027.15 1037.66 112.50 o 6 12 1 137.25 95.86 99.53 o 8 12 1 2742.08 2784.41 95.37 o 10 12 1 1012.23 999.07 72.86 o 12 12 1 1257.06 1308.52 80.04 o -11 13 1 152.10 129.93 88.80 o -9 13 1 192.12 194.03 86.95 o -7 13 1 477.95 481.81 81.54 o -5 13 1 29.60 106.52 75.79 o -3 13 1 1167.11 1152.18 113.56 o -1 13 1 38.39 64.74 97.13 o 1 13 1 2244.31 2503.53 129.00 o 3 13 1 476.20 506.39 157.81 o 5 13 1 711.28 778.45 111.27 o 7 13 1 17.53 144.24 152.44 o 9 13 1 1599.59 1615.61 114.97 o -4 14 1 951.40 1191.27 118.50 o -2 14 1 647.11 738.80 114.86 o 0 14 1 227.31 298.04 134.87 o 2 14 1 31.38 58.60 98.44 o 4 14 1 3650.34 3738.43 146.44 o -26 0 2 664.29 558.89 151.84 o -24 0 2 252.69 562.56 160.51 o -22 0 2 2531.01 2576.07 99.61 o -20 0 2 8173.35 7800.78 134.12 o -18 0 2 7772.36 7928.47 73.28 o -16 0 2 34886.92 34830.83 336.12 o -14 0 2 5936.44 5924.88 59.17 o -12 0 2 159.30 81.72 17.76 o -10 0 2 14271.12 16115.11 70.74 o -8 0 2 8348.45 7507.84 57.60 o -6 0 2 28272.50 28765.56 358.73 o -4 0 2 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