#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221825.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_2221825_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Terao, Hiromitsu' 'Fuess, Hartmut' _publ_section_title ; 2-Chloro-N-(3-chlorophenyl)acetamide ; _journal_coeditor_code TK2407 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o949 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.8970 _cell_length_b 17.3790 _cell_length_c 21.4840 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8304 _[local]_cod_data_source_file tk2407Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GA4 P212121' _shelx_refln_list_code 4 _shelx_F_calc_maximum 158.32 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 1006.45 1042.85 46.91 o 4 0 0 263.13 286.45 45.17 o 1 1 0 1285.72 1237.11 15.14 o 2 1 0 962.14 961.65 16.07 o 3 1 0 100.33 106.70 14.52 o 4 1 0 88.20 75.80 21.85 o 5 1 0 20.55 -7.38 39.63 o 1 2 0 1.49 6.90 9.13 o 2 2 0 273.49 278.69 11.28 o 3 2 0 751.37 783.17 17.87 o 4 2 0 9.96 -4.64 20.66 o 5 2 0 20.91 -36.63 36.63 o 1 3 0 18.25 17.21 11.86 o 2 3 0 166.83 167.09 11.24 o 3 3 0 11.10 -11.54 12.35 o 4 3 0 7.10 -14.11 38.15 o 5 3 0 0.27 14.00 42.87 o 0 4 0 6205.48 6216.31 24.41 o 1 4 0 913.44 1027.49 15.82 o 2 4 0 43.25 22.98 10.34 o 3 4 0 2043.86 2144.11 22.51 o 4 4 0 103.78 81.32 39.12 o 5 4 0 20.08 60.19 56.78 o 1 5 0 1535.19 1478.18 18.25 o 2 5 0 1907.11 1848.38 12.97 o 3 5 0 9.12 15.93 17.28 o 4 5 0 127.25 132.89 41.18 o 5 5 0 0.28 32.09 95.28 o 0 6 0 6000.26 5794.51 54.82 o 1 6 0 4835.12 5015.91 35.29 o 2 6 0 57.59 54.57 8.91 o 3 6 0 10.28 25.89 17.80 o 4 6 0 80.55 125.16 31.74 o 5 6 0 42.28 33.73 42.96 o 1 7 0 269.56 287.43 12.87 o 2 7 0 601.06 657.05 20.10 o 3 7 0 106.35 99.29 18.64 o 4 7 0 13.77 18.93 30.03 o 5 7 0 0.10 -42.10 42.10 o 0 8 0 5070.32 5173.65 59.04 o 1 8 0 1.13 -0.46 11.73 o 2 8 0 120.06 161.51 17.83 o 3 8 0 221.43 258.74 24.05 o 4 8 0 4.47 54.26 38.09 o 5 8 0 9.31 -22.65 83.04 o 1 9 0 637.13 605.11 18.45 o 2 9 0 1.31 -7.12 20.17 o 3 9 0 180.28 209.62 35.93 o 4 9 0 1.10 82.37 39.95 o 5 9 0 21.23 30.07 94.67 o 0 10 0 1567.32 1611.78 26.12 o 1 10 0 1.29 14.55 15.38 o 2 10 0 281.44 330.32 25.88 o 3 10 0 2002.02 2074.07 46.34 o 4 10 0 24.63 67.39 43.00 o 5 10 0 22.22 18.82 97.52 o 1 11 0 546.65 495.32 20.50 o 2 11 0 7.90 -24.89 24.89 o 3 11 0 133.31 186.66 47.68 o 4 11 0 27.39 121.46 89.19 o 5 11 0 0.40 18.69 46.88 o 0 12 0 28.53 43.33 27.26 o 1 12 0 500.26 472.12 21.35 o 2 12 0 793.16 770.68 31.46 o 3 12 0 81.84 157.91 30.77 o 4 12 0 4.24 94.87 88.72 o 1 13 0 279.99 303.80 29.19 o 2 13 0 381.19 425.61 43.87 o 3 13 0 11.69 80.93 31.37 o 4 13 0 10.37 -7.61 38.98 o 0 14 0 356.76 401.38 73.54 o 1 14 0 47.23 23.82 26.80 o 2 14 0 19.71 21.73 27.39 o 3 14 0 0.29 -56.45 93.43 o 4 14 0 162.82 177.36 85.51 o 1 15 0 188.45 236.95 34.68 o 2 15 0 217.82 215.89 69.32 o 3 15 0 5.90 -31.25 69.33 o 4 15 0 11.93 51.39 89.00 o 0 16 0 98.28 83.88 34.91 o 1 16 0 247.07 244.52 35.88 o 2 16 0 29.98 91.45 44.73 o 3 16 0 275.74 260.22 70.03 o 1 17 0 5.38 34.43 81.11 o 2 17 0 2.66 102.59 190.71 o 3 17 0 3.60 142.89 60.96 o 0 18 0 1563.10 1525.14 52.19 o 1 18 0 114.30 81.45 79.98 o 2 18 0 0.01 -50.04 53.92 o 3 18 0 0.15 60.53 75.07 o 1 19 0 5.37 177.65 45.06 o 2 19 0 0.32 161.76 64.68 o 0 20 0 280.83 478.58 241.58 o 1 0 1 87.72 111.63 13.45 o 2 0 1 1477.96 1499.21 18.06 o 3 0 1 2934.58 2809.34 31.66 o 4 0 1 3.01 2.54 21.47 o 5 0 1 6.35 -40.21 52.20 o -5 1 1 25.16 -18.78 46.62 o -4 1 1 34.80 38.92 22.00 o -3 1 1 2.51 8.64 15.67 o -2 1 1 535.43 604.44 15.09 o -1 1 1 1420.33 1342.00 26.70 o 1 1 1 1401.42 1342.82 13.61 o 2 1 1 548.52 603.62 14.67 o 3 1 1 1.36 5.21 18.13 o 4 1 1 36.05 74.19 24.27 o 5 1 1 25.18 97.32 128.03 o -5 2 1 144.36 103.88 37.23 o -4 2 1 12.74 2.57 23.79 o -3 2 1 61.67 65.39 15.39 o -2 2 1 886.48 875.53 14.35 o -1 2 1 9538.37 9500.10 76.19 o 0 2 1 43.31 47.11 9.49 o 1 2 1 9397.90 9541.76 53.87 o 2 2 1 891.81 851.48 13.04 o 3 2 1 65.33 33.75 14.43 o 4 2 1 13.76 18.28 21.17 o 5 2 1 143.70 161.01 42.49 o -5 3 1 113.72 146.85 50.62 o -4 3 1 83.29 62.84 29.68 o -3 3 1 352.11 349.95 15.51 o -2 3 1 585.38 591.63 13.67 o -1 3 1 8978.76 9162.76 27.46 o 0 3 1 4640.34 4715.79 34.86 o 1 3 1 9047.69 9230.68 22.14 o 2 3 1 586.71 599.72 12.24 o 3 3 1 367.10 382.06 15.75 o 4 3 1 82.63 28.86 38.19 o 5 3 1 113.20 78.22 101.70 o -5 4 1 22.45 28.62 35.92 o -4 4 1 193.20 212.22 49.16 o -3 4 1 855.26 804.74 31.35 o -2 4 1 751.21 796.71 12.77 o -1 4 1 5716.39 5820.87 27.45 o 0 4 1 14520.27 14700.56 70.36 o 1 4 1 5716.08 5730.95 23.88 o 2 4 1 761.17 797.32 10.42 o 3 4 1 854.86 869.33 17.75 o 4 4 1 190.41 291.83 41.15 o 5 4 1 20.60 -22.51 41.33 o -5 5 1 10.90 42.66 61.42 o -4 5 1 120.68 140.17 32.81 o -3 5 1 76.94 123.76 22.33 o -2 5 1 1055.96 1053.39 18.06 o -1 5 1 92.65 98.18 12.20 o 0 5 1 1100.82 1080.42 11.20 o 1 5 1 82.35 75.58 12.55 o 2 5 1 1080.86 1116.61 11.63 o 3 5 1 76.02 82.97 19.64 o 4 5 1 115.44 169.96 40.61 o 5 5 1 10.63 47.72 113.96 o -5 6 1 3.21 1.19 39.32 o -4 6 1 81.67 82.38 26.85 o -3 6 1 217.22 226.44 24.33 o -2 6 1 1135.08 1125.66 15.89 o -1 6 1 48.69 35.61 10.96 o 0 6 1 454.47 496.29 10.13 o 1 6 1 49.68 38.91 11.66 o 2 6 1 1139.39 1133.94 17.15 o 3 6 1 224.23 232.94 21.51 o 4 6 1 81.95 65.99 56.83 o -5 7 1 25.16 65.06 57.06 o -4 7 1 28.31 41.02 26.70 o -3 7 1 206.41 202.44 24.23 o -2 7 1 863.55 904.50 20.72 o -1 7 1 922.67 911.80 13.85 o 0 7 1 5539.86 5583.60 39.10 o 1 7 1 941.59 938.27 19.59 o 2 7 1 840.36 839.24 16.73 o 3 7 1 200.51 246.56 34.61 o 4 7 1 29.08 -34.98 59.70 o 5 7 1 25.44 204.92 59.55 o -5 8 1 20.13 -2.60 43.78 o -4 8 1 189.03 203.20 40.07 o -3 8 1 228.06 271.06 30.06 o -2 8 1 2382.36 2467.23 28.63 o -1 8 1 1271.35 1271.47 16.82 o 0 8 1 51.78 74.76 10.15 o 1 8 1 1223.50 1160.20 16.34 o 2 8 1 2385.38 2402.62 29.09 o 3 8 1 230.39 296.16 52.73 o 4 8 1 193.22 273.81 122.61 o 5 8 1 20.76 79.14 54.94 o -5 9 1 6.04 120.80 61.43 o -4 9 1 129.71 148.04 32.76 o -3 9 1 78.29 74.61 29.99 o -2 9 1 68.30 80.05 17.51 o -1 9 1 197.36 223.38 15.09 o 0 9 1 1064.85 1103.55 22.26 o 1 9 1 193.27 198.74 15.51 o 2 9 1 72.40 64.54 16.99 o 3 9 1 76.03 49.94 42.55 o 4 9 1 126.44 83.71 46.34 o 5 9 1 5.98 137.66 140.97 o -5 10 1 2.89 79.25 58.83 o -4 10 1 336.99 363.25 37.11 o -3 10 1 53.47 53.93 31.16 o -2 10 1 285.53 282.31 31.38 o -1 10 1 207.59 169.40 15.99 o 0 10 1 3105.48 3037.78 27.86 o 1 10 1 201.20 188.91 18.62 o 2 10 1 289.78 266.69 25.30 o 3 10 1 52.03 11.43 38.92 o 4 10 1 330.95 286.92 46.16 o 5 10 1 3.06 72.53 65.27 o -5 11 1 6.31 -35.10 46.43 o -4 11 1 19.49 32.43 35.46 o -3 11 1 184.59 166.59 31.99 o -2 11 1 7.40 -3.41 21.69 o -1 11 1 380.05 381.66 18.45 o 0 11 1 350.25 356.45 19.99 o 1 11 1 385.36 388.88 21.12 o 2 11 1 10.03 30.06 23.79 o 3 11 1 189.09 160.51 72.16 o 4 11 1 19.04 -41.27 41.27 o 5 11 1 6.31 15.90 62.80 o -4 12 1 20.91 64.13 47.82 o -3 12 1 139.82 199.82 54.90 o -2 12 1 379.72 385.61 28.91 o -1 12 1 61.37 83.69 17.38 o 0 12 1 47.52 58.27 18.95 o 1 12 1 58.92 50.91 20.13 o 2 12 1 391.22 436.90 29.82 o 3 12 1 134.09 118.10 29.32 o 4 12 1 21.04 -7.29 42.67 o -4 13 1 36.43 220.43 69.80 o -3 13 1 25.57 3.16 41.37 o -2 13 1 609.70 653.10 38.95 o -1 13 1 258.44 220.02 21.01 o 0 13 1 1245.57 1301.03 28.37 o 1 13 1 249.59 242.86 25.32 o 2 13 1 607.45 629.30 67.87 o 3 13 1 24.03 63.06 47.82 o 4 13 1 37.30 134.14 46.74 o -4 14 1 4.95 14.05 59.84 o -3 14 1 232.29 207.38 53.14 o -2 14 1 348.91 334.76 38.99 o -1 14 1 743.22 754.83 26.51 o 0 14 1 4.09 44.89 22.17 o 1 14 1 744.59 729.91 32.91 o 2 14 1 338.52 279.63 29.30 o 3 14 1 229.51 284.78 66.31 o 4 14 1 5.21 193.46 67.32 o -4 15 1 12.17 56.55 61.75 o -3 15 1 3.89 109.75 61.83 o -2 15 1 37.74 110.92 37.45 o -1 15 1 65.06 37.37 43.66 o 0 15 1 185.77 147.22 24.06 o 1 15 1 59.37 64.17 25.85 o 2 15 1 36.40 -3.85 35.90 o 3 15 1 4.16 6.47 56.03 o 4 15 1 12.11 73.94 39.30 o -3 16 1 25.33 62.37 73.28 o -2 16 1 42.93 99.65 41.55 o -1 16 1 347.92 331.51 36.56 o 0 16 1 365.30 381.82 27.89 o 1 16 1 346.73 450.85 39.71 o 2 16 1 40.12 77.53 40.09 o 3 16 1 26.36 149.32 74.03 o -3 17 1 30.46 83.97 138.12 o -2 17 1 7.59 -58.53 58.53 o -1 17 1 51.49 19.62 35.87 o 0 17 1 93.30 187.82 32.57 o 1 17 1 54.36 46.15 37.98 o 2 17 1 6.44 -53.93 53.93 o 3 17 1 30.40 249.16 72.18 o -3 18 1 24.20 211.25 46.85 o -2 18 1 106.33 373.45 66.19 o -1 18 1 43.72 180.67 39.25 o 0 18 1 16.44 -30.05 30.05 o 1 18 1 47.15 77.32 57.96 o 2 18 1 107.35 208.12 43.72 o 3 18 1 24.92 135.80 66.92 o -2 19 1 9.91 6.23 56.37 o -1 19 1 183.45 -40.39 40.39 o 0 19 1 12.65 -55.86 55.86 o 1 19 1 184.75 190.61 41.39 o 2 19 1 9.91 180.38 59.58 o -1 20 1 156.16 291.21 66.29 o 0 20 1 49.42 32.27 42.43 o 1 20 1 153.71 388.30 57.44 o 1 0 2 416.58 442.37 16.41 o 2 0 2 1.14 4.16 13.27 o 3 0 2 1517.14 1616.42 30.07 o 4 0 2 498.98 585.95 28.81 o 5 0 2 0.02 -29.71 29.71 o -5 1 2 69.44 114.40 33.04 o -4 1 2 85.02 65.51 26.34 o -3 1 2 101.70 80.57 19.21 o -2 1 2 556.12 547.44 13.11 o -1 1 2 9700.40 9993.60 86.55 o 0 1 2 1206.26 1086.05 20.79 o 1 1 2 9729.99 9884.61 73.35 o 2 1 2 541.08 516.27 11.45 o 3 1 2 100.29 96.29 18.30 o 4 1 2 83.54 67.97 25.20 o 5 1 2 69.83 49.81 38.86 o -5 2 2 22.18 45.36 43.47 o -4 2 2 60.08 48.19 25.95 o -3 2 2 260.87 274.76 19.36 o -2 2 2 6185.95 6257.45 42.56 o -1 2 2 3413.84 3636.90 33.80 o 0 2 2 70.83 82.94 9.23 o 1 2 2 3309.61 3442.82 18.95 o 2 2 2 6154.52 6241.04 24.89 o 3 2 2 262.28 275.28 17.40 o 4 2 2 60.39 79.54 24.47 o 5 2 2 21.45 128.37 41.00 o -5 3 2 14.83 -17.78 40.35 o -4 3 2 19.29 7.19 31.14 o -3 3 2 188.91 196.69 19.60 o -2 3 2 3096.56 3048.06 18.43 o -1 3 2 2826.16 2875.39 17.75 o 0 3 2 3320.70 3012.26 27.14 o 1 3 2 2971.08 3085.95 31.98 o 2 3 2 3053.95 3018.99 20.87 o 3 3 2 205.18 228.15 15.39 o 4 3 2 21.30 -28.30 28.30 o 5 3 2 14.40 84.12 42.08 o -5 4 2 49.08 -16.02 31.72 o -4 4 2 70.47 93.81 31.57 o -3 4 2 1078.26 1112.03 25.29 o -2 4 2 324.67 305.16 11.74 o -1 4 2 7720.80 7843.96 101.51 o 0 4 2 144.84 177.32 9.83 o 1 4 2 7751.68 7597.61 67.37 o 2 4 2 318.31 306.08 8.96 o 3 4 2 1077.90 1158.76 26.06 o 5 4 2 50.22 -75.57 80.33 o -5 5 2 86.85 166.63 55.52 o -4 5 2 90.74 125.59 32.33 o -3 5 2 51.26 63.93 20.04 o -2 5 2 871.82 893.20 12.39 o -1 5 2 374.82 368.66 11.46 o 0 5 2 1206.83 1077.40 13.39 o 1 5 2 394.99 368.40 12.33 o 2 5 2 861.17 908.73 12.50 o 3 5 2 48.76 54.96 18.42 o 4 5 2 87.71 14.23 56.82 o 5 5 2 87.61 92.37 81.72 o -5 6 2 51.79 111.06 72.22 o -4 6 2 52.83 53.01 31.39 o -3 6 2 316.31 337.40 22.92 o -2 6 2 1356.68 1336.04 16.11 o -1 6 2 3749.66 3773.80 32.90 o 0 6 2 68.08 71.59 8.68 o 1 6 2 3698.12 3679.63 23.91 o 2 6 2 1353.40 1326.92 19.54 o 3 6 2 321.45 331.51 22.57 o 4 6 2 53.46 34.15 56.41 o -5 7 2 101.13 181.70 43.61 o -4 7 2 99.50 68.17 27.09 o -3 7 2 15.21 -6.43 21.21 o -2 7 2 493.88 488.73 19.51 o -1 7 2 4.84 -0.12 11.62 o 0 7 2 165.25 131.37 8.94 o 1 7 2 6.89 3.35 11.29 o 2 7 2 511.87 464.73 15.14 o 3 7 2 14.15 14.73 20.65 o 4 7 2 100.94 2.89 57.64 o -5 8 2 10.89 71.35 51.35 o -4 8 2 31.94 -0.21 32.98 o -3 8 2 43.78 31.60 24.61 o -2 8 2 259.71 274.77 19.10 o -1 8 2 2932.40 2970.29 29.77 o 0 8 2 147.03 118.75 9.23 o 1 8 2 2971.96 3004.25 23.44 o 2 8 2 252.87 247.53 14.96 o 3 8 2 45.28 36.10 35.94 o 4 8 2 32.08 -5.56 58.26 o -5 9 2 25.67 120.43 46.98 o -4 9 2 17.64 -29.97 32.86 o -3 9 2 299.50 316.66 28.61 o -2 9 2 124.11 114.49 20.12 o -1 9 2 543.13 556.56 15.43 o 0 9 2 275.29 246.11 9.99 o 1 9 2 570.16 590.61 14.90 o 2 9 2 124.35 139.81 20.39 o 3 9 2 296.91 334.10 44.35 o 4 9 2 18.81 -54.53 58.73 o -5 10 2 12.25 99.34 140.64 o -4 10 2 51.01 -11.45 33.39 o -3 10 2 218.91 241.15 38.68 o -2 10 2 63.09 79.68 21.81 o -1 10 2 465.54 444.30 16.95 o 0 10 2 309.01 377.37 14.44 o 1 10 2 460.51 443.44 25.09 o 2 10 2 62.05 49.70 24.81 o 3 10 2 218.83 134.45 40.88 o 4 10 2 52.91 73.96 44.94 o -4 11 2 5.70 -40.43 40.43 o -3 11 2 7.98 11.10 26.35 o -2 11 2 45.61 46.88 21.65 o -1 11 2 294.60 293.38 17.42 o 0 11 2 234.69 237.57 15.93 o 1 11 2 295.01 282.43 20.67 o 2 11 2 44.95 70.67 26.01 o 3 11 2 9.32 -61.88 61.88 o 4 11 2 6.25 -33.27 59.92 o -4 12 2 36.71 59.13 36.61 o -3 12 2 37.35 33.43 28.10 o -2 12 2 915.22 854.10 28.84 o -1 12 2 1041.73 971.84 29.53 o 0 12 2 279.83 294.23 30.40 o 1 12 2 1043.49 1002.17 26.09 o 2 12 2 910.97 860.90 32.66 o 3 12 2 39.74 26.80 41.35 o 4 12 2 36.03 191.06 71.17 o -4 13 2 9.34 151.13 49.75 o -3 13 2 34.18 -24.79 28.02 o -2 13 2 65.81 73.11 23.33 o -1 13 2 196.86 185.97 18.33 o 0 13 2 138.35 125.11 22.36 o 1 13 2 193.54 195.99 25.96 o 2 13 2 63.85 46.82 27.74 o 3 13 2 35.87 -20.34 30.44 o 4 13 2 10.54 144.94 66.79 o -4 14 2 51.89 115.58 46.18 o -3 14 2 23.31 27.56 38.27 o -2 14 2 118.34 125.21 24.47 o -1 14 2 241.17 266.39 26.87 o 0 14 2 1301.20 1300.33 34.09 o 1 14 2 243.19 220.93 27.29 o 2 14 2 123.38 148.39 37.34 o 3 14 2 22.95 53.66 45.94 o 4 14 2 51.16 81.41 117.60 o -4 15 2 57.33 -32.54 43.13 o -3 15 2 45.27 90.93 51.60 o -2 15 2 82.82 21.14 42.09 o -1 15 2 35.61 38.23 25.99 o 0 15 2 385.53 383.27 40.97 o 1 15 2 37.05 58.51 31.43 o 2 15 2 82.89 93.80 61.37 o 3 15 2 44.54 126.84 71.28 o -3 16 2 15.94 129.88 51.97 o -2 16 2 106.84 103.61 40.82 o -1 16 2 169.23 156.76 32.69 o 0 16 2 77.28 53.43 26.28 o 1 16 2 171.93 132.38 36.53 o 2 16 2 111.88 8.80 38.30 o 3 16 2 15.76 117.61 61.21 o -3 17 2 14.13 10.00 44.73 o -2 17 2 143.16 259.94 65.73 o -1 17 2 255.02 263.01 64.09 o 0 17 2 3.26 -30.61 30.61 o 1 17 2 245.66 265.86 38.71 o 2 17 2 145.52 140.14 81.76 o 3 17 2 13.29 -2.48 69.11 o -2 18 2 48.02 -50.78 62.62 o -1 18 2 16.69 -36.44 36.44 o 0 18 2 3.21 87.20 24.92 o 1 18 2 16.81 49.19 36.55 o 2 18 2 46.35 218.67 44.00 o -2 19 2 32.35 -57.70 57.70 o -1 19 2 24.71 167.57 39.31 o 0 19 2 0.32 115.97 43.10 o 1 19 2 25.60 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