#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013081.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_2013081_Fobs loop_ _publ_author_name 'Paix\~ao, Jos\'e Ant\'onio' 'Ramos Silva, Manuela' 'Matos Beja, Ana' 'Sobral, Ab\'ilio J. F. N.' 'Lopes, Susana H.' 'd Rocha Gonsalves, A. M.' _publ_section_title ; Ethyl 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o721 _journal_page_last o723 _journal_volume 58 _journal_year 2002 _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 102.887 _cell_angle_gamma 90.000 _cell_length_a 11.3160 _cell_length_b 6.7439 _cell_length_c 18.4091 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8086 _[local]_cod_data_source_file ln1155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as1138' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.40 _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 1 0 0 3625.07 3374.90 22.49 o 2 0 0 9681.72 8710.58 98.39 o 3 0 0 0.59 1.60 0.27 o 4 0 0 99.83 114.97 0.76 o 5 0 0 579.41 606.57 14.83 o 6 0 0 804.94 794.50 18.30 o 7 0 0 647.28 712.18 16.70 o 8 0 0 37.72 34.32 0.58 o 9 0 0 0.22 0.11 0.58 o 10 0 0 63.96 63.49 2.26 o 11 0 0 85.53 83.49 2.84 o 12 0 0 220.02 204.85 9.29 o 13 0 0 25.42 28.51 1.21 o 1 1 0 600.14 484.69 1.02 o 2 1 0 245.21 172.63 1.10 o 3 1 0 798.49 631.99 7.38 o 4 1 0 418.98 431.21 7.74 o 5 1 0 1.20 4.33 0.31 o 6 1 0 588.70 575.50 12.45 o 7 1 0 26.06 29.04 1.38 o 8 1 0 46.04 48.63 0.67 o 9 1 0 14.95 19.32 0.55 o 10 1 0 13.48 12.77 0.52 o 11 1 0 37.87 38.32 0.66 o 12 1 0 75.41 70.61 3.65 o 13 1 0 0.48 0.02 0.40 o 0 2 0 44.70 26.93 0.51 o 1 2 0 400.31 458.96 3.20 o 2 2 0 43.73 46.89 1.16 o 3 2 0 26.78 38.50 0.43 o 4 2 0 886.46 837.04 11.81 o 5 2 0 604.43 613.14 9.77 o 6 2 0 9.24 19.54 0.46 o 7 2 0 5.85 4.61 0.47 o 8 2 0 13.88 10.84 0.49 o 9 2 0 10.45 10.50 0.90 o 10 2 0 31.84 34.81 2.53 o 11 2 0 52.39 49.95 1.99 o 12 2 0 2.09 2.34 0.39 o 13 2 0 0.39 -0.01 0.35 o 1 3 0 2.90 0.87 0.36 o 2 3 0 243.34 238.11 1.30 o 3 3 0 1018.02 1041.23 9.41 o 4 3 0 81.89 81.34 0.68 o 5 3 0 60.51 71.18 2.84 o 6 3 0 15.03 15.78 0.76 o 7 3 0 108.91 98.81 3.39 o 8 3 0 11.12 10.83 1.16 o 9 3 0 88.83 89.45 1.33 o 10 3 0 1.45 1.63 0.43 o 11 3 0 0.10 -0.63 0.63 o 12 3 0 3.54 2.91 0.33 o 0 4 0 83.47 102.74 1.06 o 1 4 0 17.18 14.69 0.43 o 2 4 0 148.52 172.90 1.86 o 3 4 0 12.71 8.61 0.46 o 4 4 0 0.78 -0.44 0.63 o 5 4 0 89.25 98.17 3.94 o 6 4 0 219.71 207.67 4.88 o 7 4 0 20.20 24.62 0.63 o 8 4 0 135.62 138.08 4.59 o 9 4 0 0.28 -0.94 3.15 o 10 4 0 19.06 16.45 0.49 o 11 4 0 1.14 2.75 0.34 o 1 5 0 0.12 -1.63 1.63 o 2 5 0 214.96 215.18 1.76 o 3 5 0 26.79 32.34 1.57 o 4 5 0 150.48 148.91 1.95 o 5 5 0 171.94 171.27 3.84 o 6 5 0 5.74 8.08 0.54 o 7 5 0 119.21 116.95 1.82 o 8 5 0 20.21 14.57 0.53 o 9 5 0 21.82 22.35 0.86 o 10 5 0 33.50 32.96 0.50 o 0 6 0 0.86 1.65 0.74 o 1 6 0 105.39 106.27 1.48 o 3 6 0 0.80 0.97 1.01 o 4 6 0 45.32 38.69 0.72 o 5 6 0 12.16 9.89 0.73 o 6 6 0 20.51 22.88 0.78 o 7 6 0 5.08 5.18 0.81 o 8 6 0 1.21 1.10 0.37 o 9 6 0 0.84 0.70 0.35 o 6 7 0 3.03 2.21 0.48 o 7 7 0 6.27 5.67 0.42 o -13 1 1 8.51 10.09 0.90 o -12 1 1 2.80 5.62 0.42 o -11 1 1 0.79 1.46 0.42 o -10 1 1 3.73 3.05 0.43 o -9 1 1 71.25 76.77 2.03 o -8 1 1 292.28 283.29 8.32 o -7 1 1 8.47 9.93 1.83 o -6 1 1 14.84 15.35 0.40 o -5 1 1 36.56 33.40 1.07 o -4 1 1 868.07 787.11 10.80 o -3 1 1 1123.19 1075.73 12.40 o -2 1 1 2226.48 2011.44 14.62 o 0 1 1 1952.27 1759.01 7.11 o 1 1 1 132.93 115.65 2.23 o 2 1 1 969.42 879.11 6.85 o 3 1 1 637.68 667.74 9.03 o 4 1 1 1271.69 1124.40 19.99 o 5 1 1 168.56 172.33 3.03 o 6 1 1 56.72 52.92 1.39 o 7 1 1 192.45 189.08 7.39 o 8 1 1 10.44 9.09 0.45 o 9 1 1 57.50 50.94 1.54 o 10 1 1 3.06 4.20 0.49 o 11 1 1 8.03 8.10 0.48 o 12 1 1 60.87 59.01 2.60 o 13 1 1 3.63 4.14 0.37 o -13 2 1 3.28 3.18 0.30 o -12 2 1 7.37 5.13 3.32 o -11 2 1 36.83 36.74 1.88 o -10 2 1 30.19 27.99 1.82 o -9 2 1 14.96 21.63 1.27 o -8 2 1 12.15 12.25 0.82 o -7 2 1 0.00 -0.22 0.51 o -6 2 1 413.50 449.60 9.74 o -5 2 1 1643.75 1671.81 21.66 o -4 2 1 137.78 120.94 0.85 o -3 2 1 36.33 41.25 1.50 o -2 2 1 63.64 53.65 0.44 o -1 2 1 2.24 2.08 0.30 o 0 2 1 2778.30 2744.09 20.95 o 1 2 1 1337.23 1458.65 2.35 o 2 2 1 3.17 -0.05 0.43 o 3 2 1 778.30 777.33 7.79 o 4 2 1 117.69 135.87 0.95 o 5 2 1 87.02 80.00 2.46 o 6 2 1 368.07 337.62 9.70 o 7 2 1 314.34 318.44 8.06 o 8 2 1 40.79 44.19 1.22 o 9 2 1 34.66 34.91 0.66 o 10 2 1 13.70 14.54 1.08 o 11 2 1 0.17 -0.59 0.59 o 12 2 1 0.06 -0.68 0.68 o 13 2 1 0.82 0.77 0.26 o -12 3 1 6.69 6.79 0.67 o -11 3 1 33.29 30.44 1.35 o -10 3 1 21.19 22.40 0.57 o -9 3 1 190.78 192.01 7.65 o -8 3 1 104.93 114.81 3.57 o -7 3 1 194.32 207.25 5.65 o -6 3 1 29.19 26.10 0.91 o -5 3 1 207.94 224.02 2.52 o -4 3 1 2.59 3.50 1.03 o -3 3 1 1.57 0.79 1.04 o -2 3 1 343.35 368.84 3.72 o -1 3 1 290.61 272.67 1.93 o 0 3 1 0.47 9.26 0.35 o 1 3 1 435.11 447.55 1.69 o 2 3 1 155.66 135.00 1.98 o 3 3 1 566.17 606.01 4.31 o 4 3 1 373.47 441.44 8.75 o 5 3 1 0.96 2.60 0.37 o 6 3 1 5.35 11.29 0.46 o 7 3 1 31.86 31.10 1.25 o 8 3 1 14.55 17.70 1.46 o 9 3 1 21.79 20.40 2.10 o 10 3 1 13.47 12.01 0.49 o 11 3 1 0.70 0.62 0.40 o 12 3 1 1.98 0.98 0.40 o -12 4 1 0.33 0.53 0.44 o -11 4 1 4.48 4.55 0.36 o -10 4 1 2.40 2.65 0.88 o -9 4 1 12.32 10.24 0.81 o -8 4 1 14.51 12.35 1.12 o -7 4 1 16.72 19.56 1.80 o -6 4 1 29.52 31.18 4.40 o -5 4 1 132.30 149.43 1.77 o -4 4 1 296.78 324.01 8.58 o -3 4 1 0.24 1.15 0.64 o -2 4 1 13.80 11.41 3.54 o -1 4 1 13.19 16.69 0.45 o 0 4 1 101.81 129.38 0.87 o 1 4 1 126.37 129.42 0.90 o 2 4 1 52.82 56.55 0.65 o 3 4 1 524.51 586.18 2.51 o 4 4 1 21.67 21.67 0.84 o 5 4 1 68.46 69.13 0.79 o 6 4 1 2.15 1.31 0.66 o 7 4 1 8.18 9.37 1.11 o 8 4 1 15.35 15.13 0.59 o 9 4 1 63.67 63.49 2.57 o 10 4 1 0.47 0.62 0.36 o 11 4 1 1.74 2.33 0.33 o -11 5 1 7.59 7.26 0.36 o -10 5 1 20.76 23.84 1.15 o -9 5 1 4.61 6.35 0.53 o -8 5 1 27.83 28.39 0.96 o -7 5 1 0.52 1.34 0.53 o -6 5 1 21.44 16.25 1.38 o -5 5 1 21.34 18.72 4.01 o -4 5 1 185.91 203.59 1.43 o -3 5 1 4.31 3.68 0.74 o -2 5 1 32.92 37.31 0.69 o -1 5 1 10.29 12.50 0.53 o 0 5 1 82.84 74.74 0.80 o 1 5 1 20.27 25.79 0.82 o 2 5 1 30.72 35.62 1.68 o 3 5 1 0.74 1.11 0.53 o 4 5 1 2.30 2.84 1.63 o 5 5 1 5.82 6.27 0.52 o 6 5 1 45.27 52.25 1.48 o 7 5 1 78.35 70.15 0.91 o 8 5 1 5.58 8.58 0.48 o 9 5 1 19.53 18.97 0.70 o 10 5 1 23.39 21.05 0.51 o -9 6 1 0.00 -0.19 0.63 o -8 6 1 0.96 -0.84 1.30 o -7 6 1 18.31 17.08 0.86 o -6 6 1 1.67 2.71 0.46 o -5 6 1 20.00 17.16 0.81 o -4 6 1 47.03 49.50 1.11 o -3 6 1 50.28 49.97 1.15 o -2 6 1 351.24 347.83 3.36 o -1 6 1 18.39 16.67 0.90 o 0 6 1 69.77 61.52 1.18 o 1 6 1 38.18 37.66 2.38 o 2 6 1 5.00 6.54 0.56 o 3 6 1 1.92 1.42 0.72 o 4 6 1 0.13 -5.06 5.06 o 5 6 1 13.14 16.28 0.76 o 6 6 1 9.33 9.02 0.65 o 7 6 1 0.02 0.31 0.44 o 8 6 1 18.05 14.63 0.44 o 9 6 1 9.88 9.14 1.37 o -7 7 1 0.27 0.85 0.39 o -6 7 1 47.41 39.63 0.73 o 6 7 1 0.01 -0.41 0.44 o 7 7 1 0.66 0.42 0.48 o -13 0 2 44.22 41.59 3.91 o -12 0 2 1.05 0.30 0.49 o -11 0 2 5.23 5.85 0.49 o -10 0 2 112.57 123.11 4.27 o -9 0 2 32.73 24.26 0.91 o -8 0 2 26.21 23.25 1.02 o -7 0 2 0.90 0.34 0.67 o -6 0 2 648.98 590.93 8.45 o -5 0 2 35.78 48.72 0.68 o -4 0 2 563.72 405.64 6.96 o -3 0 2 117.85 126.66 1.15 o -2 0 2 12957.53 11656.81 30.46 o -1 0 2 2727.56 2247.05 5.39 o 0 0 2 625.65 452.81 4.63 o 1 0 2 1875.82 1508.37 15.27 o 2 0 2 4343.16 4225.79 58.15 o 3 0 2 134.68 75.57 1.43 o 4 0 2 1770.60 1744.58 29.31 o 5 0 2 1068.91 1187.41 26.66 o 6 0 2 78.50 43.52 2.01 o 7 0 2 25.53 22.53 0.50 o 8 0 2 16.82 16.83 0.50 o 9 0 2 55.31 64.33 0.79 o 10 0 2 0.03 -0.31 0.66 o 11 0 2 18.26 24.71 0.58 o 12 0 2 11.48 9.94 0.70 o 13 0 2 21.36 23.72 0.99 o -13 1 2 2.31 2.90 0.86 o -12 1 2 3.03 2.40 0.40 o -11 1 2 1.74 5.53 2.33 o -10 1 2 5.51 5.32 0.47 o -9 1 2 55.51 45.40 1.14 o -8 1 2 68.80 75.10 1.38 o -7 1 2 525.36 499.44 8.89 o -6 1 2 99.54 86.24 0.66 o -5 1 2 31.04 35.88 0.81 o -4 1 2 575.09 495.46 1.95 o -3 1 2 2673.56 2331.57 13.64 o -2 1 2 14255.88 12908.19 158.29 o -1 1 2 5971.51 6011.74 87.22 o 0 1 2 2175.36 2319.82 7.77 o 1 1 2 709.69 687.79 7.02 o 2 1 2 30.23 26.32 0.62 o 3 1 2 376.38 308.07 6.51 o 4 1 2 0.37 1.93 0.28 o 5 1 2 988.29 1047.19 26.20 o 6 1 2 39.66 41.72 1.29 o 7 1 2 9.50 7.84 0.41 o 8 1 2 11.21 10.05 0.56 o 9 1 2 63.19 66.70 0.83 o 10 1 2 379.17 353.00 8.72 o 11 1 2 8.79 9.82 0.53 o 12 1 2 43.38 40.37 2.36 o 13 1 2 13.39 14.47 0.79 o -13 2 2 8.86 6.03 0.49 o -12 2 2 10.32 11.94 0.99 o -11 2 2 13.91 11.56 0.49 o -10 2 2 1.82 1.43 0.45 o -9 2 2 21.86 22.03 1.05 o -8 2 2 143.16 138.66 5.29 o -7 2 2 4.38 4.10 0.80 o -6 2 2 54.98 66.28 0.83 o -5 2 2 139.86 159.30 4.40 o -4 2 2 0.20 2.95 0.31 o -3 2 2 40.19 44.20 0.48 o -2 2 2 935.67 990.26 17.54 o -1 2 2 1689.91 1711.49 42.49 o 0 2 2 815.50 937.05 2.56 o 1 2 2 678.93 759.92 3.57 o 2 2 2 861.87 965.21 9.24 o 3 2 2 496.60 541.31 9.65 o 4 2 2 31.91 26.38 0.42 o 5 2 2 0.54 -0.52 0.52 o 6 2 2 29.36 20.88 0.78 o 7 2 2 13.21 14.19 0.49 o 8 2 2 0.06 -0.58 0.58 o 9 2 2 18.95 16.94 0.55 o 10 2 2 2.13 2.26 0.42 o 11 2 2 9.02 8.66 0.52 o 12 2 2 4.13 4.95 0.36 o -12 3 2 0.28 0.77 0.37 o -11 3 2 50.91 46.53 2.26 o -10 3 2 2.79 3.44 0.73 o -9 3 2 31.62 28.76 0.95 o -8 3 2 166.50 163.90 5.49 o -7 3 2 31.34 29.35 1.49 o -6 3 2 5.19 5.47 0.42 o -5 3 2 37.30 48.83 1.43 o -4 3 2 59.78 54.64 2.32 o -3 3 2 139.64 181.48 3.29 o -2 3 2 16.80 17.51 2.31 o -1 3 2 226.38 242.03 3.97 o 0 3 2 134.27 118.61 0.85 o 1 3 2 2317.07 2363.40 7.95 o 2 3 2 673.10 809.69 8.75 o 3 3 2 1424.89 1489.77 18.01 o 4 3 2 54.58 56.95 1.11 o 5 3 2 1.27 2.11 0.37 o 6 3 2 12.25 10.03 2.48 o 7 3 2 292.46 307.24 6.94 o 8 3 2 16.60 14.88 0.87 o 9 3 2 12.92 13.62 0.82 o 10 3 2 10.61 11.97 0.48 o 11 3 2 2.40 2.32 0.46 o 12 3 2 5.71 6.28 0.38 o -12 4 2 2.13 2.54 0.27 o -11 4 2 7.99 8.65 0.40 o -10 4 2 3.12 5.32 0.42 o -9 4 2 99.76 96.53 6.31 o -8 4 2 11.46 12.45 1.46 o -7 4 2 37.73 35.71 0.86 o -6 4 2 0.19 0.14 0.50 o -5 4 2 27.62 30.71 0.60 o -4 4 2 248.97 288.96 1.87 o -3 4 2 35.41 51.66 0.74 o -2 4 2 226.27 220.23 2.67 o -1 4 2 0.54 0.93 0.38 o 0 4 2 159.89 181.71 5.48 o 1 4 2 196.01 181.18 1.23 o 2 4 2 107.58 112.11 0.83 o 3 4 2 19.26 21.69 0.53 o 4 4 2 12.24 12.78 0.49 o 5 4 2 5.02 4.61 0.46 o 6 4 2 351.37 353.49 9.12 o 7 4 2 11.73 17.66 2.20 o 8 4 2 130.97 133.75 2.52 o 9 4 2 15.56 15.68 0.62 o 10 4 2 1.91 0.92 0.35 o 11 4 2 6.13 7.34 0.59 o -11 5 2 0.00 -0.35 0.46 o -10 5 2 10.18 9.71 0.40 o -9 5 2 2.33 1.72 0.50 o -8 5 2 0.40 0.58 0.49 o -7 5 2 8.83 6.06 0.77 o -6 5 2 119.19 107.93 2.29 o -5 5 2 15.81 13.64 0.74 o -4 5 2 296.28 319.60 3.62 o -3 5 2 180.39 182.43 1.28 o -2 5 2 1.18 1.11 0.54 o -1 5 2 18.66 15.03 0.56 o 0 5 2 9.04 11.53 0.59 o 1 5 2 4.29 6.17 0.90 o 2 5 2 43.16 48.65 0.73 o 3 5 2 36.17 37.53 0.71 o 4 5 2 102.33 111.66 2.22 o 5 5 2 13.99 14.57 0.58 o 6 5 2 0.06 -0.59 0.67 o 7 5 2 0.42 1.52 0.59 o 8 5 2 1.65 1.62 0.45 o 9 5 2 0.01 0.01 0.52 o 10 5 2 3.67 3.20 0.31 o -9 6 2 2.74 3.19 0.32 o -8 6 2 41.29 40.09 0.91 o -7 6 2 0.33 1.61 1.28 o -6 6 2 35.09 31.32 0.90 o -5 6 2 27.17 28.85 0.65 o -4 6 2 0.31 -0.72 0.72 o -3 6 2 91.50 81.20 0.93 o -2 6 2 64.46 69.46 0.89 o -1 6 2 2.31 3.86 0.57 o 0 6 2 5.40 6.33 0.54 o 1 6 2 0.82 2.35 0.53 o 2 6 2 65.80 67.31 0.88 o 3 6 2 230.62 227.36 2.22 o 4 6 2 95.73 88.39 3.28 o 5 6 2 49.72 46.32 0.99 o 6 6 2 3.18 2.64 0.60 o 7 6 2 39.22 36.74 0.70 o 8 6 2 30.73 35.38 1.66 o 9 6 2 1.37 0.32 0.31 o -7 7 2 9.50 7.98 0.44 o -6 7 2 1.57 2.47 0.50 o 5 7 2 15.42 13.08 0.63 o 6 7 2 0.14 0.41 0.56 o 7 7 2 0.04 0.01 0.46 o -13 1 3 6.19 6.12 0.36 o -12 1 3 33.96 37.06 1.89 o -11 1 3 0.24 0.34 0.46 o -10 1 3 29.20 28.59 2.14 o -9 1 3 16.41 18.84 0.65 o -8 1 3 148.98 161.89 6.42 o -7 1 3 252.90 273.90 4.33 o -6 1 3 40.95 52.43 1.14 o -5 1 3 396.75 378.33 4.23 o -4 1 3 572.66 611.87 5.21 o -3 1 3 6969.57 6406.61 51.51 o -2 1 3 11996.98 11147.21 107.37 o -1 1 3 6335.12 5641.87 90.15 o 0 1 3 4232.75 4556.41 95.56 o 1 1 3 8556.73 7994.74 27.31 o 2 1 3 97.68 51.19 0.59 o 3 1 3 0.30 1.15 0.78 o 4 1 3 98.72 96.16 1.08 o 5 1 3 17.63 16.40 0.39 o 6 1 3 562.47 539.35 7.53 o 7 1 3 21.88 19.11 0.49 o 8 1 3 15.63 16.52 1.12 o 9 1 3 79.06 75.37 0.88 o 10 1 3 105.81 98.62 3.49 o 11 1 3 4.13 3.87 0.42 o 12 1 3 4.66 3.51 0.37 o 13 1 3 2.91 4.43 0.27 o -13 2 3 12.69 12.34 0.97 o -12 2 3 23.78 25.27 0.91 o -11 2 3 22.89 26.57 1.38 o -10 2 3 90.63 91.96 4.35 o -9 2 3 39.02 39.90 1.63 o -8 2 3 2.51 3.84 0.95 o -7 2 3 177.00 202.33 3.44 o -6 2 3 213.79 175.75 3.25 o -5 2 3 406.84 397.49 6.24 o -4 2 3 193.67 170.98 2.64 o -3 2 3 2040.31 2220.55 47.92 o -2 2 3 9.35 11.69 0.33 o -1 2 3 2156.23 1957.26 56.54 o 0 2 3 7.23 7.15 2.78 o 1 2 3 744.09 747.16 12.28 o 2 2 3 229.95 218.36 1.11 o 3 2 3 102.60 115.75 0.82 o 4 2 3 417.83 395.19 4.84 o 5 2 3 520.55 530.65 12.73 o 6 2 3 358.21 380.39 3.80 o 7 2 3 0.42 -0.48 0.56 o 8 2 3 167.75 163.25 6.15 o 9 2 3 155.12 154.42 5.34 o 10 2 3 17.54 18.02 0.55 o 11 2 3 0.25 -0.22 0.51 o 12 2 3 0.24 0.15 0.42 o -13 3 3 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