#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/20/2012014.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_2012014_Fobs loop_ _publ_author_name 'Jene, Paul G.' 'Pernin, Christopher G.' 'Ibers, James A.' _publ_section_title ; Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene--2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 730 _journal_page_last 734 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.780 _cell_angle_gamma 90.000 _cell_length_a 7.3869 _cell_length_b 6.0597 _cell_length_c 12.1976 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8655 _[local]_cod_data_source_file da1173IIasup3.hkl _[local]_cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' tetrahydroxybenze/dihydroxyquinone in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.94 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 7609.28 5485.73 98.85 o 4 0 0 25.75 17.98 0.66 o 6 0 0 382.89 371.86 5.35 o 8 0 0 62.25 68.63 1.54 o 1 1 0 5.08 9.43 0.43 o 2 1 0 7909.57 7050.31 88.54 o 3 1 0 4.17 5.60 0.95 o 4 1 0 6.27 13.79 3.90 o 5 1 0 30.15 30.15 0.71 o 6 1 0 92.34 92.01 1.45 o 7 1 0 0.03 -0.15 0.45 o 8 1 0 131.01 120.33 1.69 o 0 2 0 242.20 225.30 2.90 o 1 2 0 3.43 1.42 0.15 o 2 2 0 2918.84 2910.18 30.43 o 3 2 0 7.17 5.79 0.75 o 4 2 0 2647.61 2626.96 18.97 o 5 2 0 39.82 41.41 0.88 o 6 2 0 632.01 630.06 5.87 o 7 2 0 20.43 21.48 0.68 o 1 3 0 0.02 -0.19 0.19 o 2 3 0 2.16 3.68 1.58 o 3 3 0 2.61 3.90 0.65 o 4 3 0 102.92 100.89 1.78 o 5 3 0 10.93 10.99 0.55 o 6 3 0 47.82 62.51 1.18 o 7 3 0 17.99 18.04 0.58 o 0 4 0 202.52 232.77 3.45 o 1 4 0 0.09 0.19 0.16 o 2 4 0 333.95 295.49 23.29 o 3 4 0 12.88 12.44 1.86 o 4 4 0 678.15 703.70 6.42 o 5 4 0 4.59 5.02 0.45 o 6 4 0 71.75 64.07 1.11 o 1 5 0 1.20 1.13 0.48 o 2 5 0 1218.60 1275.49 10.88 o 3 5 0 8.09 8.30 0.52 o 4 5 0 23.30 23.70 0.72 o 5 5 0 3.75 3.62 0.32 o 0 6 0 1033.73 1098.93 13.47 o 1 6 0 14.53 14.59 0.59 o 2 6 0 0.59 1.91 0.56 o 3 6 0 23.84 23.38 0.66 o 4 6 0 248.31 253.79 2.62 o -7 0 1 0.61 0.26 0.43 o -5 0 1 55.94 52.05 1.30 o -3 0 1 26.41 26.25 8.51 o -1 0 1 7.85 7.19 0.28 o 1 0 1 4.28 4.26 0.24 o 3 0 1 77.73 66.60 1.22 o 5 0 1 0.16 0.24 0.32 o 7 0 1 27.04 27.94 1.80 o -8 1 1 314.41 324.97 4.67 o -7 1 1 4.28 4.31 0.45 o -6 1 1 0.76 0.65 0.26 o -5 1 1 1.54 0.90 0.52 o -4 1 1 531.22 531.26 4.75 o -3 1 1 56.46 57.13 0.78 o -2 1 1 7391.16 6750.04 120.27 o -1 1 1 6.28 5.32 0.19 o 0 1 1 1816.93 1708.06 19.23 o 1 1 1 1.49 0.47 0.12 o 2 1 1 626.39 633.72 5.32 o 3 1 1 10.45 11.53 0.34 o 4 1 1 14.03 20.94 2.63 o 5 1 1 0.21 0.01 0.16 o 6 1 1 287.26 274.90 3.74 o 7 1 1 11.95 10.06 0.73 o -8 2 1 244.80 232.98 2.47 o -7 2 1 8.62 8.04 0.50 o -6 2 1 0.06 -0.03 0.37 o -5 2 1 1.04 -0.30 0.57 o -4 2 1 4452.44 4560.72 38.36 o -3 2 1 15.04 12.69 0.42 o -2 2 1 1661.13 1802.46 14.61 o -1 2 1 27.47 27.20 0.46 o 0 2 1 30.55 33.98 0.51 o 1 2 1 0.59 0.92 0.20 o 2 2 1 886.96 888.02 7.42 o 3 2 1 12.38 12.71 0.73 o 4 2 1 80.54 111.72 18.73 o 5 2 1 38.76 37.97 5.54 o 6 2 1 180.55 186.41 2.30 o 7 2 1 13.17 13.68 0.55 o -7 3 1 21.34 20.64 1.18 o -6 3 1 2255.95 2213.23 18.33 o -5 3 1 0.52 0.73 0.28 o -4 3 1 979.51 1032.50 15.32 o -3 3 1 0.00 0.12 0.18 o -2 3 1 639.51 721.41 6.24 o -1 3 1 0.09 0.11 0.14 o 0 3 1 94.99 90.05 1.11 o 1 3 1 4.69 3.69 0.51 o 2 3 1 0.06 1.38 0.35 o 3 3 1 2.39 3.46 0.83 o 4 3 1 47.57 47.52 0.95 o 5 3 1 4.49 3.89 0.88 o 6 3 1 990.72 967.62 8.48 o 7 3 1 0.04 -0.02 0.47 o -6 4 1 384.30 372.72 3.76 o -5 4 1 8.08 7.78 0.61 o -4 4 1 131.10 137.98 2.36 o -3 4 1 0.00 0.07 0.26 o -2 4 1 157.31 164.35 5.19 o -1 4 1 0.13 -0.13 0.20 o 0 4 1 1560.59 1616.51 13.25 o 1 4 1 3.00 3.37 0.29 o 2 4 1 1072.64 1108.43 9.41 o 3 4 1 0.25 -0.16 0.48 o 4 4 1 1692.92 1704.00 14.22 o 5 4 1 0.22 0.95 0.54 o 6 4 1 145.80 154.76 1.89 o -5 5 1 7.52 9.33 0.49 o -4 5 1 7.64 7.68 0.65 o -3 5 1 0.41 -0.35 0.35 o -2 5 1 207.77 223.94 3.52 o -1 5 1 0.49 0.98 0.34 o 0 5 1 301.81 306.68 3.24 o 1 5 1 1.67 1.36 0.29 o 2 5 1 203.29 195.34 2.35 o 3 5 1 3.50 3.04 0.32 o 4 5 1 1.61 2.83 0.92 o 5 5 1 0.40 0.70 0.25 o -4 6 1 39.66 46.51 0.92 o -3 6 1 3.25 2.41 0.25 o -2 6 1 417.45 425.31 4.17 o -1 6 1 0.66 1.34 0.75 o 0 6 1 458.56 476.12 4.61 o 1 6 1 5.42 4.96 0.45 o 2 6 1 75.82 77.76 1.36 o 3 6 1 0.09 -0.24 0.31 o 4 6 1 115.24 116.69 1.44 o -8 0 2 245.26 233.90 5.19 o -6 0 2 320.38 316.53 4.68 o -4 0 2 450.77 442.35 5.67 o 0 0 2 1477.69 1262.28 17.94 o 2 0 2 922.54 766.79 9.03 o 4 0 2 5608.65 5066.91 89.52 o 6 0 2 431.41 436.42 11.74 o -8 1 2 96.74 89.00 1.86 o -7 1 2 36.85 39.75 0.93 o -6 1 2 230.77 227.75 2.61 o -5 1 2 2.50 2.93 0.54 o -4 1 2 126.47 159.92 1.76 o -3 1 2 3.34 5.01 0.66 o -2 1 2 2537.61 2498.22 31.11 o -1 1 2 34.71 33.65 0.70 o 0 1 2 905.35 894.83 10.13 o 1 1 2 0.00 0.37 0.19 o 2 1 2 3405.32 3223.76 32.46 o 3 1 2 0.99 0.28 0.44 o 4 1 2 24.63 34.70 0.83 o 5 1 2 2.12 2.03 0.25 o 6 1 2 284.44 273.52 3.02 o 7 1 2 2.05 1.83 0.36 o -8 2 2 52.29 53.42 1.41 o -7 2 2 1.20 1.58 0.30 o -6 2 2 38.07 36.26 0.89 o -5 2 2 23.98 25.06 0.94 o -4 2 2 14.44 19.91 1.01 o -3 2 2 77.95 79.59 1.94 o -2 2 2 522.65 529.47 4.57 o -1 2 2 20.99 28.42 0.75 o 0 2 2 4097.90 3883.26 37.45 o 1 2 2 3.74 5.96 0.85 o 2 2 2 1455.58 1468.22 12.05 o 3 2 2 21.04 20.17 0.51 o 4 2 2 12.75 14.64 0.51 o 5 2 2 11.14 10.09 1.50 o 6 2 2 80.76 77.95 1.48 o 7 2 2 0.80 1.05 0.45 o -7 3 2 8.08 8.50 0.70 o -6 3 2 306.38 298.12 3.92 o -5 3 2 11.76 13.72 0.58 o -4 3 2 102.18 117.97 1.58 o -3 3 2 40.22 40.60 0.77 o -2 3 2 200.11 239.71 2.41 o -1 3 2 27.49 33.89 0.62 o 0 3 2 422.32 442.15 3.97 o 1 3 2 6.11 4.94 0.30 o 2 3 2 24.50 21.00 0.53 o 3 3 2 8.27 8.80 0.48 o 4 3 2 81.98 84.33 1.33 o 5 3 2 0.13 -0.25 0.38 o 6 3 2 52.10 51.97 1.03 o 7 3 2 1.84 1.52 0.32 o -6 4 2 28.05 24.52 0.71 o -5 4 2 41.44 39.71 0.93 o -4 4 2 4.25 5.26 0.37 o -3 4 2 0.19 0.11 0.35 o -2 4 2 90.27 81.88 1.23 o -1 4 2 0.03 -0.14 0.14 o 0 4 2 395.84 470.14 4.35 o 1 4 2 0.69 1.55 0.29 o 2 4 2 38.99 54.81 3.86 o 3 4 2 17.61 18.42 0.84 o 4 4 2 294.73 296.04 3.19 o 5 4 2 3.42 3.08 0.29 o 6 4 2 41.37 43.88 0.84 o -5 5 2 1.51 1.70 0.37 o -4 5 2 161.00 169.40 2.12 o -3 5 2 2.14 2.16 0.28 o -2 5 2 7.72 8.43 0.50 o -1 5 2 3.63 2.90 0.64 o 0 5 2 14.27 17.01 0.61 o 1 5 2 18.40 17.02 2.37 o 2 5 2 1509.11 1544.62 12.99 o 3 5 2 0.00 0.98 0.32 o 4 5 2 71.59 64.83 1.14 o 5 5 2 0.02 0.33 0.26 o -4 6 2 65.70 54.98 0.93 o -3 6 2 0.03 -0.16 0.32 o -2 6 2 41.68 41.32 0.93 o -1 6 2 4.68 5.81 0.44 o 0 6 2 984.30 966.93 8.74 o 1 6 2 4.03 3.74 0.28 o 2 6 2 214.34 197.91 2.30 o 3 6 2 4.06 4.16 0.31 o -7 0 3 29.38 24.91 1.05 o -5 0 3 61.01 54.82 1.58 o -3 0 3 28.54 28.72 1.05 o -1 0 3 21.20 18.87 0.77 o 1 0 3 31.26 26.65 0.70 o 3 0 3 31.57 31.54 0.86 o 5 0 3 59.09 54.14 1.47 o 7 0 3 21.85 22.93 1.16 o -8 1 3 47.52 51.37 1.98 o -7 1 3 16.15 15.28 0.95 o -6 1 3 616.76 655.88 12.90 o -5 1 3 57.37 55.52 0.97 o -4 1 3 1835.31 1925.19 15.79 o -3 1 3 4.89 6.78 0.27 o -2 1 3 3.60 1.40 0.17 o -1 1 3 0.59 0.91 0.18 o 0 1 3 1151.31 1073.05 10.05 o 1 1 3 14.98 17.05 0.36 o 2 1 3 1957.62 1992.77 16.14 o 3 1 3 0.85 1.03 0.25 o 4 1 3 58.93 72.64 1.13 o 5 1 3 1.38 1.14 0.33 o 6 1 3 144.52 145.56 2.42 o 7 1 3 4.88 4.75 0.38 o -8 2 3 38.38 36.22 1.08 o -7 2 3 0.03 -0.02 1.09 o -6 2 3 252.64 264.15 3.08 o -5 2 3 0.18 0.04 0.33 o -4 2 3 508.76 577.26 5.18 o -3 2 3 18.27 23.04 0.51 o -2 2 3 87.46 105.55 1.20 o -1 2 3 4.16 2.87 0.50 o 0 2 3 4844.88 4817.49 45.92 o 1 2 3 8.22 6.99 0.28 o 2 2 3 128.33 160.79 1.97 o 3 2 3 6.15 5.92 0.73 o 4 2 3 39.25 36.46 0.91 o 5 2 3 5.94 5.96 1.16 o 6 2 3 218.50 228.86 3.41 o 7 2 3 1.95 1.82 0.33 o -7 3 3 0.83 0.60 0.48 o -6 3 3 71.02 65.52 1.08 o -5 3 3 23.69 23.15 0.63 o -4 3 3 103.37 106.73 1.58 o -3 3 3 21.66 22.80 0.69 o -2 3 3 3187.30 3372.36 27.20 o -1 3 3 7.57 7.72 0.35 o 0 3 3 844.24 987.02 8.32 o 1 3 3 0.49 0.17 0.21 o 2 3 3 51.19 44.04 0.73 o 3 3 3 0.03 0.28 0.63 o 4 3 3 396.35 393.63 3.53 o 5 3 3 0.48 0.31 0.32 o 6 3 3 6.84 6.57 0.44 o -7 4 3 5.83 6.35 1.64 o -6 4 3 51.83 49.76 1.20 o -5 4 3 17.74 16.52 0.58 o -4 4 3 578.93 614.76 5.45 o -3 4 3 8.11 8.50 0.37 o -2 4 3 878.28 933.06 7.21 o -1 4 3 1.54 1.69 0.15 o 0 4 3 10.45 14.07 0.63 o 1 4 3 1.83 2.26 0.19 o 2 4 3 184.59 172.82 1.87 o 3 4 3 1.70 1.51 0.34 o 4 4 3 94.96 97.56 1.38 o 5 4 3 0.01 0.17 0.34 o 6 4 3 2.80 5.08 0.34 o -5 5 3 0.70 0.67 0.27 o -4 5 3 94.23 97.66 1.33 o -3 5 3 1.20 0.28 0.44 o -2 5 3 2.31 2.32 0.22 o -1 5 3 0.34 0.53 0.22 o 0 5 3 24.26 27.10 0.68 o 1 5 3 5.40 5.15 0.34 o 2 5 3 3.57 4.22 0.30 o 3 5 3 0.47 0.32 0.31 o 4 5 3 42.18 38.47 0.84 o -4 6 3 38.54 33.13 0.84 o -3 6 3 2.06 2.45 0.47 o -2 6 3 9.51 8.26 0.48 o -1 6 3 2.04 2.44 0.44 o 0 6 3 77.53 79.81 1.66 o 1 6 3 1.14 1.71 0.44 o 2 6 3 78.18 86.06 1.29 o 3 6 3 0.06 -0.25 0.25 o -8 0 4 202.04 203.08 4.70 o -6 0 4 271.64 318.43 4.53 o -4 0 4 1059.28 913.26 10.99 o -2 0 4 180.18 172.21 2.36 o 2 0 4 2245.47 2075.02 23.79 o 4 0 4 85.71 93.89 1.58 o 6 0 4 7.58 7.27 0.86 o -8 1 4 221.85 224.22 5.33 o -7 1 4 10.14 10.19 0.42 o -6 1 4 86.85 92.49 1.72 o -5 1 4 1.23 0.89 0.21 o -4 1 4 13.72 9.35 0.36 o -3 1 4 62.34 66.72 0.80 o -2 1 4 1141.01 1186.08 9.73 o -1 1 4 11.22 9.54 0.95 o 0 1 4 688.71 681.56 8.49 o 1 1 4 18.07 23.88 0.57 o 2 1 4 154.97 148.23 2.11 o 3 1 4 6.85 5.42 0.38 o 4 1 4 320.87 327.61 2.71 o 5 1 4 0.45 0.63 0.25 o 6 1 4 80.18 79.90 1.80 o 7 1 4 0.01 0.17 0.32 o -8 2 4 5.97 6.57 0.81 o -7 2 4 14.23 14.17 0.57 o -6 2 4 10.64 10.46 0.45 o -5 2 4 18.88 20.19 0.47 o -4 2 4 53.18 69.91 0.90 o -3 2 4 0.32 0.14 0.12 o -2 2 4 58.48 37.36 0.64 o -1 2 4 80.13 97.73 1.02 o 0 2 4 37.02 25.92 0.62 o 1 2 4 0.57 0.60 0.17 o 2 2 4 234.90 291.94 2.86 o 3 2 4 5.03 5.29 0.28 o 4 2 4 17.69 17.57 0.55 o 5 2 4 4.35 3.70 0.28 o 6 2 4 2.38 2.88 0.25 o -7 3 4 0.04 -0.23 0.45 o -6 3 4 0.71 1.66 0.41 o -5 3 4 8.93 10.14 0.51 o -4 3 4 219.45 245.18 2.18 o -3 3 4 57.83 60.11 0.75 o -2 3 4 603.45 616.17 4.44 o -1 3 4 1.24 1.39 0.14 o 0 3 4 247.94 273.55 7.34 o 1 3 4 2.29 2.19 0.15 o 2 3 4 124.21 117.70 1.25 o 3 3 4 5.65 5.84 0.33 o 4 3 4 1.52 0.03 0.41 o 5 3 4 0.33 0.16 0.40 o 6 3 4 6.29 4.51 0.37 o -6 4 4 14.49 14.09 0.57 o -5 4 4 2.57 2.56 0.31 o -4 4 4 646.57 635.76 4.83 o -3 4 4 0.07 -0.22 0.22 o -2 4 4 20.92 20.94 0.52 o -1 4 4 12.70 12.27 0.37 o 0 4 4 18.74 21.37 0.57 o 1 4 4 17.89 15.01 0.57 o 2 4 4 291.18 272.28 2.41 o 3 4 4 3.71 3.40 0.23 o 4 4 4 2.37 1.32 0.35 o 5 4 4 17.89 17.66 0.58 o -5 5 4 6.49 5.08 0.42 o -4 5 4 69.55 85.74 1.12 o -3 5 4 0.53 0.60 0.29 o -2 5 4 25.17 19.02 0.55 o -1 5 4 6.48 6.48 0.35 o 0 5 4 393.18 399.47 3.28 o 1 5 4 0.00 0.02 0.50 o 2 5 4 13.32 13.03 0.63 o 3 5 4 1.38 1.76 0.39 o 4 5 4 0.79 0.36 0.39 o -4 6 4 0.05 -0.34 0.34 o -3 6 4 0.73 0.97 0.28 o -2 6 4 340.22 303.19 3.17 o -1 6 4 10.04 9.64 0.50 o 0 6 4 322.46 305.32 3.53 o 1 6 4 0.24 -0.18 0.37 o 2 6 4 19.71 19.89 0.58 o -7 0 5 0.00 0.62 0.37 o -5 0 5 82.05 75.31 1.84 o -3 0 5 164.11 110.73 34.27 o -1 0 5 4.02 6.22 1.14 o 1 0 5 88.62 97.71 2.98 o 3 0 5 15.66 15.40 0.70 o 5 0 5 7.46 7.65 0.59 o -8 1 5 0.73 1.57 0.85 o -7 1 5 48.12 48.77 0.83 o -6 1 5 122.12 117.16 1.36 o -5 1 5 10.26 8.61 0.32 o -4 1 5 40.51 57.64 0.75 o -3 1 5 35.19 42.13 0.63 o -2 1 5 130.36 103.78 1.35 o -1 1 5 104.79 101.26 1.07 o 0 1 5 115.36 96.10 1.12 o 1 1 5 1.55 1.81 0.21 o 2 1 5 298.78 319.22 3.63 o 3 1 5 5.55 4.97 0.28 o 4 1 5 27.79 26.48 0.60 o 5 1 5 0.12 -0.21 0.27 o 6 1 5 33.92 34.17 0.81 o -8 2 5 107.01 117.45 2.15 o -7 2 5 1.54 1.34 0.26 o -6 2 5 52.71 55.57 0.90 o -5 2 5 20.91 22.52 0.51 o -4 2 5 11.96 12.56 0.38 o -3 2 5 10.15 10.72 0.35 o -2 2 5 1143.84 1214.30 10.12 o -1 2 5 0.20 0.07 0.12 o 0 2 5 42.15 35.48 1.44 o 1 2 5 3.93 2.61 0.24 o 2 2 5 257.43 263.87 2.45 o 3 2 5 11.95 11.09 0.39 o 4 2 5 808.64 799.37 7.35 o 5 2 5 5.58 4.75 0.32 o 6 2 5 55.60 56.04 1.16 o -7 3 5 17.71 18.82 0.66 o -6 3 5 252.97 238.91 2.79 o -5 3 5 7.36 8.40 0.38 o -4 3 5 200.69 220.02 2.04 o -3 3 5 0.03 0.02 0.23 o -2 3 5 33.79 40.47 0.64 o -1 3 5 0.40 -0.10 0.18 o 0 3 5 344.44 374.61 3.34 o 1 3 5 0.07 0.13 0.19 o 2 3 5 200.34 202.63 2.82 o 3 3 5 3.05 3.18 0.26 o 4 3 5 286.57 272.20 3.52 o 5 3 5 0.11 -0.13 0.79 o 6 3 5 238.15 227.21 3.35 o -6 4 5 136.56 125.85 1.68 o -5 4 5 45.47 46.72 1.12 o -4 4 5 158.10 140.57 1.64 o -3 4 5 0.20 0.21 0.36 o -2 4 5 40.16 47.81 0.82 o -1 4 5 1.30 1.49 0.23 o 0 4 5 233.37 238.64 2.36 o 1 4 5 8.08 7.46 0.38 o 2 4 5 92.10 100.50 1.30 o 3 4 5 0.20 -0.15 0.30 o 4 4 5 0.35 1.20 0.43 o 5 4 5 0.13 0.07 0.30 o -5 5 5 7.19 9.87 0.53 o -4 5 5 447.53 394.87 3.76 o -3 5 5 36.00 36.24 0.79 o -2 5 5 333.78 314.77 3.00 o -1 5 5 11.45 11.08 0.49 o 0 5 5 47.10 42.42 1.25 o 1 5 5 0.10 0.53 0.29 o 2 5 5 30.89 26.69 0.99 o 3 5 5 0.85 1.16 0.25 o 4 5 5 1.33 1.55 0.27 o -3 6 5 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