#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:48:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181195 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/74/2227492.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227492_Fobs loop_ _publ_author_name 'Carvalho, Samir A.' 'da Silva, Edson F.' 'Fraga, Carlos A. M.' 'Wardell, Solange M. S. V.' 'Wardell, James L.' 'Tiekink, Edward R. T.' _publ_section_title ; (2E)-N'-[(E)-4-Chlorobenzylidene]-3-phenylprop-2-enohydrazide monohydrate ; _journal_coeditor_code HB5594 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2410 _journal_page_last o2411 _journal_volume 66 _journal_year 2010 _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 95.674 _cell_angle_gamma 90.000 _cell_length_a 34.0780 _cell_length_b 5.9824 _cell_length_c 7.2912 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hb5594Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1698 R = New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.18 _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 5 0 0 848.79 784.68 33.11 o 6 0 0 8515.54 8368.39 335.87 o 7 0 0 1017.73 918.75 39.74 o 8 0 0 158.63 187.15 11.53 o 9 0 0 186.11 168.73 15.83 o 10 0 0 743.85 572.34 35.87 o 11 0 0 158.91 175.39 16.80 o 12 0 0 2079.00 2126.18 95.84 o 13 0 0 96.00 81.98 9.84 o 14 0 0 62.23 69.66 16.03 o 15 0 0 2410.63 2485.71 140.05 o 16 0 0 2586.70 2431.21 115.15 o 17 0 0 97.91 108.90 14.58 o 18 0 0 259.51 323.97 37.70 o 19 0 0 2969.13 2968.13 125.12 o 20 0 0 1595.35 1652.96 79.10 o 21 0 0 142.42 147.03 23.96 o 22 0 0 106.47 212.25 46.00 o 23 0 0 4169.91 4102.62 190.04 o 24 0 0 601.07 556.17 37.00 o 25 0 0 1339.96 1142.69 68.80 o 26 0 0 13.17 39.58 9.93 o 27 0 0 230.61 346.19 54.62 o 28 0 0 323.90 668.29 117.19 o 29 0 0 10048.14 9861.00 442.68 o 30 0 0 3.78 16.70 16.18 o 31 0 0 171.50 191.42 21.72 o 32 0 0 17.97 18.94 13.42 o 33 0 0 7.42 -0.86 12.07 o 34 0 0 195.12 273.59 27.54 o 35 0 0 205.81 226.06 41.18 o 36 0 0 269.53 326.67 39.17 o 37 0 0 71.24 70.31 16.17 o 38 0 0 165.72 240.33 24.72 o 39 0 0 235.71 216.84 29.93 o 40 0 0 186.93 117.17 24.79 o 1 1 0 4025.78 3806.53 83.62 o 2 1 0 898.01 870.65 19.49 o 3 1 0 4277.23 4252.48 106.42 o 4 1 0 500.30 466.54 16.35 o 5 1 0 4687.98 4523.63 157.73 o 6 1 0 2154.14 2064.68 65.95 o 7 1 0 85.41 84.37 9.36 o 8 1 0 1828.28 1784.60 60.07 o 9 1 0 4447.34 4281.62 140.67 o 10 1 0 3577.71 3316.93 128.89 o 11 1 0 2153.56 2077.07 69.69 o 12 1 0 43.43 31.52 7.48 o 13 1 0 558.26 529.76 25.59 o 14 1 0 1855.76 1649.34 56.45 o 15 1 0 266.45 249.37 14.72 o 16 1 0 194.96 181.01 10.85 o 17 1 0 1.36 29.10 24.09 o 18 1 0 158.48 135.80 14.40 o 19 1 0 11.87 19.13 9.51 o 20 1 0 103.40 91.82 10.90 o 21 1 0 522.86 495.30 22.67 o 22 1 0 134.55 150.47 10.45 o 23 1 0 95.05 126.92 19.18 o 24 1 0 2163.19 2054.52 64.01 o 25 1 0 814.83 940.05 39.10 o 26 1 0 2088.76 2007.01 68.30 o 27 1 0 274.00 230.82 16.13 o 28 1 0 261.95 266.28 30.27 o 29 1 0 964.91 1076.38 42.12 o 30 1 0 1076.75 982.23 40.22 o 31 1 0 143.51 137.44 13.21 o 32 1 0 35.75 5.85 13.22 o 33 1 0 152.76 189.65 16.71 o 34 1 0 280.02 295.04 30.55 o 35 1 0 18.39 24.96 9.82 o 36 1 0 3.21 18.17 10.26 o 37 1 0 62.45 93.12 18.32 o 38 1 0 26.02 28.97 11.44 o 39 1 0 69.03 121.40 18.03 o 0 2 0 18741.86 17917.83 656.51 o 1 2 0 1801.53 1767.05 49.07 o 2 2 0 3.54 19.66 3.74 o 3 2 0 65.02 84.99 5.46 o 4 2 0 336.38 298.82 10.66 o 5 2 0 3105.56 3156.71 88.03 o 6 2 0 251.12 249.52 11.01 o 7 2 0 233.80 212.69 10.28 o 8 2 0 361.17 333.75 18.91 o 9 2 0 3317.01 3359.88 117.51 o 10 2 0 31.59 82.71 17.52 o 11 2 0 1244.68 1169.11 43.04 o 12 2 0 1846.78 2017.98 69.29 o 13 2 0 1852.28 1992.35 78.68 o 14 2 0 3100.96 3167.98 94.60 o 15 2 0 4362.60 4369.55 132.68 o 16 2 0 1733.96 1793.86 56.41 o 17 2 0 208.33 302.19 19.57 o 18 2 0 1037.55 1075.48 53.83 o 19 2 0 83.83 59.49 8.17 o 20 2 0 223.82 176.45 11.55 o 21 2 0 428.23 376.34 23.85 o 22 2 0 177.79 147.08 12.72 o 23 2 0 197.71 131.87 17.99 o 24 2 0 398.66 440.33 22.15 o 25 2 0 147.58 169.21 19.09 o 26 2 0 20.63 46.82 12.32 o 27 2 0 37.69 51.09 20.61 o 28 2 0 8.13 91.09 14.88 o 29 2 0 732.79 639.01 35.61 o 30 2 0 202.86 220.14 15.66 o 31 2 0 0.05 7.68 7.68 o 32 2 0 5.42 39.93 8.94 o 33 2 0 64.43 83.50 17.10 o 34 2 0 377.33 388.72 21.99 o 35 2 0 46.31 106.07 19.75 o 36 2 0 124.92 159.59 22.97 o 37 2 0 162.84 181.78 20.09 o 38 2 0 518.35 556.61 27.97 o 1 3 0 77.36 94.79 6.19 o 2 3 0 138.69 179.61 8.69 o 3 3 0 694.47 760.71 24.63 o 4 3 0 36.09 35.07 4.45 o 5 3 0 1263.10 1217.06 35.47 o 6 3 0 556.51 615.77 37.18 o 7 3 0 151.32 137.36 10.28 o 8 3 0 48.56 40.29 4.67 o 9 3 0 136.07 129.08 14.99 o 10 3 0 1260.90 1240.69 52.12 o 11 3 0 1257.80 1201.61 38.39 o 12 3 0 58.26 62.34 9.62 o 13 3 0 43.31 48.89 8.86 o 14 3 0 161.45 182.22 14.18 o 15 3 0 32.18 21.20 8.54 o 16 3 0 183.87 137.09 11.82 o 17 3 0 5.08 2.85 7.03 o 18 3 0 4.78 16.19 9.76 o 19 3 0 9.90 3.47 6.33 o 20 3 0 128.36 126.28 16.85 o 21 3 0 30.09 27.62 6.80 o 22 3 0 110.45 115.15 11.23 o 23 3 0 48.46 37.55 14.93 o 24 3 0 263.81 233.44 28.49 o 25 3 0 231.10 270.28 18.86 o 26 3 0 499.71 507.88 32.48 o 27 3 0 59.68 58.55 11.69 o 28 3 0 6.74 19.80 12.41 o 29 3 0 270.12 276.43 19.87 o 30 3 0 363.83 373.42 55.32 o 31 3 0 15.42 14.02 15.22 o 32 3 0 0.26 4.72 17.18 o 33 3 0 42.65 38.48 14.49 o 34 3 0 4.64 5.18 8.42 o 35 3 0 15.09 35.43 11.85 o 36 3 0 19.40 40.38 19.55 o 0 4 0 1.45 17.11 7.21 o 1 4 0 28.65 21.61 5.51 o 2 4 0 152.82 153.36 13.10 o 3 4 0 231.90 299.42 21.66 o 4 4 0 695.11 848.95 28.84 o 5 4 0 0.79 30.73 8.61 o 6 4 0 1.46 2.67 11.55 o 7 4 0 138.61 150.83 9.88 o 8 4 0 37.77 47.46 12.16 o 9 4 0 27.86 70.42 11.73 o 10 4 0 81.05 56.93 9.86 o 11 4 0 110.00 136.86 14.02 o 12 4 0 656.79 715.28 28.55 o 13 4 0 1503.20 1592.44 66.75 o 14 4 0 549.58 594.38 29.20 o 15 4 0 843.35 869.26 48.97 o 16 4 0 1153.20 1289.50 114.92 o 17 4 0 887.33 1016.37 55.95 o 18 4 0 26.04 38.84 14.78 o 19 4 0 76.50 61.07 14.67 o 20 4 0 47.47 49.38 12.25 o 21 4 0 0.05 1.55 8.58 o 22 4 0 3.34 12.27 7.75 o 23 4 0 114.34 76.68 11.84 o 24 4 0 44.81 44.26 8.43 o 25 4 0 89.90 61.89 11.82 o 26 4 0 14.34 3.99 15.58 o 27 4 0 84.03 59.67 13.12 o 28 4 0 0.13 -28.96 22.22 o 29 4 0 84.91 64.76 25.29 o 30 4 0 1.07 43.04 15.10 o 31 4 0 5.97 17.86 12.97 o 32 4 0 59.89 73.51 17.42 o 33 4 0 19.58 23.29 27.40 o 1 5 0 19.10 28.69 27.09 o 2 5 0 15.47 29.87 17.71 o 3 5 0 96.21 94.76 12.63 o 4 5 0 9.57 38.22 26.12 o 5 5 0 7.64 -0.33 22.06 o 6 5 0 76.47 87.68 12.13 o 7 5 0 74.39 100.51 10.37 o 8 5 0 157.24 154.11 16.32 o 9 5 0 109.69 188.60 22.89 o 10 5 0 215.99 295.98 50.55 o 11 5 0 887.17 617.64 46.38 o 12 5 0 0.01 5.54 7.74 o 13 5 0 7.77 20.87 8.86 o 14 5 0 43.51 61.50 18.79 o 15 5 0 184.49 152.88 19.89 o 16 5 0 2.48 53.32 33.97 o 17 5 0 2.65 13.19 9.62 o 18 5 0 405.96 199.27 38.64 o 19 5 0 43.51 60.53 20.49 o 20 5 0 31.28 29.76 18.55 o 21 5 0 6.03 15.15 23.76 o 22 5 0 56.56 80.55 23.09 o 23 5 0 7.24 -17.48 26.09 o 24 5 0 3.60 3.88 18.02 o 25 5 0 0.96 1.96 11.02 o 26 5 0 40.34 41.52 17.23 o 27 5 0 1.16 -8.94 14.22 o 28 5 0 0.08 18.40 30.97 o 0 6 0 3.03 37.10 10.21 o 1 6 0 0.48 5.25 9.67 o 2 6 0 61.09 35.50 9.94 o 3 6 0 99.00 276.75 66.54 o 4 6 0 436.70 497.74 53.22 o 5 6 0 30.97 39.24 8.44 o 6 6 0 29.06 27.05 11.63 o 7 6 0 25.93 57.03 11.98 o 8 6 0 62.00 48.14 8.34 o 9 6 0 11.48 89.43 28.03 o 10 6 0 167.44 86.06 12.29 o 11 6 0 5.10 62.26 24.69 o 12 6 0 62.91 79.82 26.83 o 13 6 0 57.96 30.39 9.69 o 14 6 0 12.75 61.33 31.70 o 15 6 0 47.24 117.66 30.97 o 16 6 0 109.34 73.41 16.35 o 17 6 0 43.95 30.03 25.23 o 18 6 0 2.49 36.24 22.89 o 19 6 0 37.06 21.29 33.90 o 20 6 0 12.22 -9.44 13.05 o 21 6 0 7.90 32.40 34.87 o 1 7 0 3.61 -1.63 6.55 o 2 7 0 9.22 9.65 5.64 o 3 7 0 14.28 10.18 5.77 o 4 7 0 0.19 0.64 6.28 o 5 7 0 0.78 97.43 52.59 o 6 7 0 94.44 75.89 10.29 o 7 7 0 60.61 43.45 10.74 o -40 1 1 151.54 218.85 23.30 o -39 1 1 32.60 35.89 43.98 o -38 1 1 106.15 100.49 13.50 o -37 1 1 5.23 18.63 10.43 o -36 1 1 4.78 4.89 9.00 o -35 1 1 41.93 81.66 28.69 o -34 1 1 172.40 151.53 24.16 o -33 1 1 89.76 139.16 15.40 o -32 1 1 37.08 94.84 19.69 o -31 1 1 49.97 86.77 43.32 o -30 1 1 961.35 967.27 54.49 o -29 1 1 50.20 86.63 20.35 o -28 1 1 437.35 461.80 22.40 o -27 1 1 783.78 716.26 28.68 o -26 1 1 5.30 46.06 24.05 o -25 1 1 93.07 68.69 10.98 o -24 1 1 147.67 143.44 10.64 o -23 1 1 197.98 194.39 12.97 o -22 1 1 166.57 155.43 11.05 o -21 1 1 0.56 15.22 5.88 o -20 1 1 26.38 26.70 6.54 o -19 1 1 598.20 552.05 26.41 o -18 1 1 10.20 9.12 10.48 o -17 1 1 48.42 50.58 7.01 o -16 1 1 57.50 76.10 9.05 o -15 1 1 7418.01 7634.29 224.19 o -14 1 1 106.93 174.21 13.36 o -13 1 1 6182.54 6534.23 195.12 o -12 1 1 64.29 58.85 9.01 o -11 1 1 679.02 669.48 21.07 o -10 1 1 541.76 532.71 17.36 o -9 1 1 1448.28 1495.91 43.47 o -8 1 1 0.29 -3.92 7.18 o -7 1 1 1170.44 1169.49 31.95 o -6 1 1 1179.59 1221.32 36.75 o -5 1 1 3047.87 2961.86 80.81 o -4 1 1 883.31 906.05 27.75 o -3 1 1 1590.76 1597.80 49.29 o -2 1 1 4594.50 4782.11 122.10 o -1 1 1 12132.12 12909.59 427.13 o 0 1 1 1394.88 1385.32 31.38 o 1 1 1 416.36 414.73 12.65 o 2 1 1 6315.55 6328.13 171.45 o 3 1 1 276.59 311.08 14.17 o 4 1 1 1172.03 1098.23 28.99 o 5 1 1 624.86 654.49 17.41 o 6 1 1 724.63 691.51 19.21 o 7 1 1 442.36 441.21 18.23 o 8 1 1 1189.97 1259.53 40.04 o 9 1 1 0.64 1.37 3.85 o 10 1 1 1404.88 1342.31 63.96 o 11 1 1 76.34 49.67 7.01 o 12 1 1 858.06 869.13 35.45 o 13 1 1 622.27 636.87 25.83 o 14 1 1 6436.50 6637.80 222.44 o 15 1 1 328.17 341.00 20.69 o 16 1 1 558.76 758.66 30.41 o 17 1 1 234.36 243.14 15.36 o 18 1 1 86.14 115.40 10.59 o 19 1 1 41.74 36.80 5.52 o 20 1 1 49.14 62.47 10.83 o 21 1 1 7.80 10.33 7.65 o 22 1 1 526.97 433.71 27.18 o 23 1 1 132.60 155.71 16.59 o 24 1 1 61.05 52.41 8.17 o 25 1 1 22.18 27.25 8.75 o 26 1 1 539.06 456.68 28.65 o 27 1 1 753.39 739.14 31.15 o 28 1 1 298.12 314.04 21.46 o 29 1 1 208.93 274.10 16.77 o 30 1 1 23.02 -16.32 23.49 o 31 1 1 354.23 351.68 31.88 o 32 1 1 15.89 16.65 14.04 o 33 1 1 138.09 186.00 16.00 o 34 1 1 10.52 6.92 16.05 o 35 1 1 6.58 4.59 16.61 o 36 1 1 18.50 5.48 10.42 o 37 1 1 86.21 93.41 15.51 o 38 1 1 16.03 24.06 13.74 o 39 1 1 0.79 13.47 17.11 o -38 2 1 31.27 22.96 11.64 o -37 2 1 101.31 76.07 18.16 o -36 2 1 18.10 44.72 16.46 o -35 2 1 27.35 55.58 11.03 o -34 2 1 216.79 255.72 30.54 o -33 2 1 283.96 330.96 21.93 o -32 2 1 34.01 96.90 24.80 o -31 2 1 6.27 15.60 8.32 o -30 2 1 115.55 152.14 12.92 o -29 2 1 114.89 131.84 20.58 o -28 2 1 130.08 123.27 15.52 o -27 2 1 57.51 56.58 20.67 o -26 2 1 12.25 -1.41 17.73 o -25 2 1 11.20 40.31 12.14 o -24 2 1 45.31 58.80 7.73 o -23 2 1 36.86 35.53 10.27 o -22 2 1 97.13 67.13 15.57 o -21 2 1 77.71 60.94 9.62 o -20 2 1 13.12 17.32 5.90 o -19 2 1 101.23 112.13 23.65 o -18 2 1 13.80 7.69 5.18 o -17 2 1 426.98 407.65 15.46 o -16 2 1 1629.71 1639.05 52.86 o -15 2 1 133.19 142.99 8.20 o -14 2 1 57.73 41.51 4.48 o -13 2 1 708.35 714.64 23.29 o -12 2 1 1331.15 1390.49 44.40 o -11 2 1 16.64 20.13 5.93 o -10 2 1 36.83 36.23 19.49 o -9 2 1 262.55 249.57 16.08 o -8 2 1 76.15 72.06 7.05 o -7 2 1 16.18 17.67 5.18 o -6 2 1 13.70 26.01 10.15 o -5 2 1 53.23 49.56 4.06 o -4 2 1 1164.11 1135.86 33.80 o -3 2 1 18.91 55.09 6.26 o -2 2 1 23.82 55.73 16.69 o -1 2 1 124.19 124.02 6.64 o 0 2 1 0.39 22.80 12.53 o 1 2 1 4380.60 4516.96 132.60 o 2 2 1 1073.35 1103.14 36.74 o 3 2 1 381.92 315.26 11.35 o 4 2 1 373.99 390.99 13.23 o 5 2 1 2060.48 1987.46 57.34 o 6 2 1 1171.53 1189.45 34.84 o 7 2 1 27.62 17.65 5.20 o 8 2 1 4.05 4.82 3.10 o 9 2 1 818.14 837.01 27.99 o 10 2 1 322.45 332.48 13.11 o 11 2 1 142.55 106.17 9.41 o 12 2 1 405.56 451.09 20.34 o 13 2 1 2903.88 3021.95 97.90 o 14 2 1 61.98 76.66 6.25 o 15 2 1 58.07 62.37 10.19 o 16 2 1 640.49 708.65 26.73 o 17 2 1 1482.39 1502.06 50.53 o 18 2 1 36.86 31.73 6.02 o 19 2 1 1.97 10.06 4.77 o 20 2 1 267.47 300.22 14.73 o 21 2 1 458.07 407.96 20.57 o 22 2 1 42.95 50.15 9.38 o 23 2 1 4.74 5.11 7.46 o 24 2 1 90.39 74.80 17.30 o 25 2 1 4.90 21.85 10.16 o 26 2 1 861.40 762.26 31.55 o 27 2 1 84.10 77.17 11.49 o 28 2 1 9.16 -28.36 28.96 o 29 2 1 77.38 93.40 18.40 o 30 2 1 153.44 78.73 18.64 o 31 2 1 7.76 0.26 13.13 o 32 2 1 218.72 259.44 19.15 o 33 2 1 66.09 92.06 12.20 o 34 2 1 105.71 112.78 13.20 o 35 2 1 85.82 89.38 17.51 o 36 2 1 48.61 58.92 13.66 o 37 2 1 73.53 61.86 13.64 o -36 3 1 230.77 271.05 38.14 o -35 3 1 23.69 31.58 16.12 o -34 3 1 82.63 40.38 14.50 o -33 3 1 1.32 -1.95 7.50 o -32 3 1 2.83 -14.11 10.28 o -31 3 1 312.41 312.74 28.67 o -30 3 1 467.80 422.76 30.08 o -29 3 1 26.04 23.16 8.80 o -28 3 1 810.55 762.55 40.35 o -27 3 1 8.65 33.62 13.33 o -26 3 1 22.20 34.74 8.73 o -25 3 1 217.71 190.43 18.47 o -24 3 1 387.31 463.72 34.14 o -23 3 1 535.57 527.03 45.95 o -22 3 1 10.00 -15.99 10.66 o -21 3 1 369.50 403.42 22.13 o -20 3 1 822.00 791.87 34.65 o -19 3 1 354.06 279.64 26.19 o -18 3 1 0.17 5.41 9.14 o -17 3 1 128.96 132.07 15.35 o -16 3 1 189.38 83.22 18.55 o -15 3 1 495.34 487.25 28.99 o -14 3 1 105.06 157.77 13.22 o -13 3 1 1309.59 1356.82 70.17 o -12 3 1 231.73 261.37 15.76 o -11 3 1 0.10 1.35 8.00 o -10 3 1 85.03 77.12 5.00 o -9 3 1 947.30 909.35 25.74 o -8 3 1 2362.56 2380.56 64.62 o -7 3 1 758.49 775.36 22.19 o -6 3 1 18.32 40.03 6.41 o -5 3 1 2599.41 2651.85 90.60 o -4 3 1 1611.36 1548.68 44.90 o -3 3 1 316.57 326.14 14.55 o -2 3 1 1509.10 1620.00 41.78 o -1 3 1 232.34 341.60 14.65 o 0 3 1 1224.98 1161.68 30.11 o 1 3 1 441.26 521.21 20.12 o 2 3 1 1458.98 1595.62 75.85 o 3 3 1 195.61 285.62 12.76 o 4 3 1 23.27 39.24 5.05 o 5 3 1 7.43 13.49 6.29 o 6 3 1 259.74 275.17 19.17 o 7 3 1 485.95 456.50 18.67 o 8 3 1 1256.22 1381.59 41.11 o 9 3 1 154.62 152.48 9.72 o 10 3 1 1095.75 1071.49 35.06 o 11 3 1 1147.14 1177.75 36.99 o 12 3 1 246.82 177.17 11.72 o 13 3 1 124.15 93.22 8.18 o 14 3 1 1008.95 955.21 35.94 o 15 3 1 662.44 538.29 22.35 o 16 3 1 143.34 139.28 10.25 o 17 3 1 9.02 10.84 5.21 o 18 3 1 217.23 249.93 18.63 o 19 3 1 131.49 157.54 20.57 o 20 3 1 3.91 50.05 23.69 o 22 3 1 63.33 40.80 7.09 o 23 3 1 44.52 58.01 15.90 o 24 3 1 187.13 190.43 15.20 o 25 3 1 141.82 122.03 14.80 o 26 3 1 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