#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014698.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_2014698_Fobs loop_ _publ_author_name 'Filatov, Alexander S.' 'Petrukhina, Marina A.' _publ_section_title ; 1,4-Bis(p-tolylethynyl)benzene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o193 _journal_page_last o194 _journal_volume 61 _journal_year 2005 _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 100.711 _cell_angle_gamma 90.000 _cell_length_a 14.5478 _cell_length_b 4.9229 _cell_length_c 11.3006 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7508 _[local]_cod_data_source_file gg1238Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.48 _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 0 315.25 302.56 3.15 o 2 0 0 345.62 337.95 12.22 o 3 0 0 2237.85 2170.43 30.72 o 4 0 0 0.44 0.61 0.40 o 5 0 0 58.05 53.75 2.35 o 6 0 0 108.71 106.89 3.95 o 7 0 0 1.39 2.31 0.56 o 8 0 0 3.73 2.94 0.74 o 9 0 0 1.33 0.32 0.56 o 10 0 0 24.88 18.46 1.23 o 11 0 0 0.57 0.50 0.92 o 12 0 0 8.51 6.66 1.47 o 13 0 0 503.06 491.72 12.82 o 14 0 0 32.92 34.83 2.63 o 15 0 0 116.13 125.86 8.20 o 16 0 0 1195.75 1274.58 71.89 o 17 0 0 286.13 302.63 11.38 o 18 0 0 0.02 2.98 2.61 o 1 1 0 0.10 0.19 0.18 o 2 1 0 137.11 137.60 1.89 o 3 1 0 7743.27 7460.56 46.27 o 4 1 0 656.38 686.72 8.91 o 5 1 0 33.52 34.61 0.92 o 6 1 0 2.89 4.71 0.52 o 7 1 0 1.42 1.19 0.44 o 8 1 0 4.09 4.60 0.61 o 9 1 0 10.42 9.73 0.81 o 10 1 0 311.74 299.37 12.53 o 11 1 0 3.84 4.22 0.77 o 12 1 0 2.60 2.86 0.75 o 13 1 0 842.79 765.19 14.56 o 14 1 0 42.73 40.06 2.32 o 15 1 0 0.00 -0.13 0.91 o 16 1 0 6.40 5.71 1.39 o 17 1 0 14.88 15.97 1.94 o 18 1 0 16.15 18.40 2.34 o 0 2 0 26.11 26.26 1.02 o 1 2 0 6.35 6.41 0.46 o 2 2 0 8.26 8.45 0.47 o 3 2 0 11.47 15.36 0.61 o 4 2 0 53.01 63.99 1.37 o 5 2 0 0.89 1.81 0.35 o 6 2 0 257.93 269.71 2.79 o 7 2 0 349.13 391.71 7.09 o 8 2 0 21.53 21.18 1.05 o 9 2 0 8.86 8.24 1.02 o 10 2 0 177.17 155.94 3.18 o 11 2 0 20.65 20.66 1.44 o 12 2 0 6.16 6.92 1.08 o 13 2 0 0.48 0.71 0.78 o 14 2 0 0.48 0.45 0.85 o 15 2 0 0.85 0.73 1.01 o 16 2 0 0.00 0.34 1.11 o 17 2 0 0.42 0.84 1.30 o 1 3 0 67.29 65.59 1.84 o 2 3 0 84.98 83.61 1.40 o 3 3 0 278.70 264.36 4.00 o 4 3 0 9.10 10.41 0.67 o 5 3 0 19.54 17.62 0.95 o 6 3 0 181.33 165.40 4.30 o 7 3 0 199.49 175.00 4.09 o 8 3 0 2.87 4.00 0.94 o 9 3 0 14.63 15.62 1.32 o 10 3 0 7.38 7.50 1.15 o 11 3 0 1.75 1.16 0.88 o 12 3 0 0.15 0.26 0.88 o 13 3 0 223.15 209.98 4.44 o 14 3 0 0.13 0.23 0.90 o 15 3 0 3.13 5.64 1.34 o 16 3 0 0.40 2.62 1.95 o 0 4 0 1151.63 1087.40 19.70 o 1 4 0 0.18 0.19 0.53 o 2 4 0 0.74 0.71 0.52 o 3 4 0 37.34 35.05 1.49 o 4 4 0 2.77 2.01 0.83 o 5 4 0 1.73 2.61 0.86 o 6 4 0 11.18 11.58 1.23 o 7 4 0 50.07 46.50 2.04 o 8 4 0 19.45 18.41 1.50 o 9 4 0 34.62 31.78 1.89 o 10 4 0 10.96 11.23 1.43 o 11 4 0 0.59 1.41 0.98 o 12 4 0 4.72 6.11 1.35 o 13 4 0 36.87 48.05 2.92 o 14 4 0 12.83 19.23 3.20 o 1 5 0 0.70 0.89 0.82 o 2 5 0 10.01 9.29 1.25 o 3 5 0 4.35 5.43 1.14 o 4 5 0 31.15 29.39 1.80 o 5 5 0 1.42 0.77 0.89 o 6 5 0 23.98 20.42 1.66 o 7 5 0 1.12 0.30 1.02 o 8 5 0 0.52 0.70 1.17 o 9 5 0 5.65 4.63 1.46 o 10 5 0 14.58 25.11 2.37 o 11 5 0 18.20 20.82 2.96 o 1 6 0 22.37 19.58 2.73 o 2 6 0 5.81 7.48 2.07 o 3 6 0 0.16 0.32 1.46 o 4 6 0 3.93 3.13 1.82 o 5 6 0 0.01 0.17 1.64 o 6 6 0 5.29 5.26 2.05 o 7 6 0 59.85 76.42 6.52 o -18 1 1 1.67 1.51 1.41 o -17 1 1 0.53 0.58 1.18 o -16 1 1 183.73 179.40 4.84 o -15 1 1 0.31 0.24 0.96 o -14 1 1 0.81 0.98 0.84 o -13 1 1 341.78 333.23 5.19 o -12 1 1 116.91 105.91 2.32 o -11 1 1 51.30 47.97 1.56 o -10 1 1 15.23 13.22 0.94 o -9 1 1 81.90 89.12 1.84 o -8 1 1 51.02 54.43 1.40 o -7 1 1 45.89 47.96 1.24 o -6 1 1 79.31 94.61 1.55 o -5 1 1 46.38 49.13 1.21 o -4 1 1 112.29 114.94 1.46 o -3 1 1 12206.18 11819.99 163.08 o -2 1 1 948.31 990.75 9.93 o -1 1 1 441.30 446.17 10.45 o 0 1 1 1362.85 1366.95 23.84 o 1 1 1 376.08 377.62 4.29 o 2 1 1 131.32 134.42 1.63 o 3 1 1 504.50 545.18 5.48 o 4 1 1 894.55 959.72 10.03 o 5 1 1 10.44 9.41 0.47 o 6 1 1 0.00 -0.11 0.27 o 7 1 1 729.49 776.67 9.87 o 8 1 1 0.18 0.03 0.45 o 9 1 1 0.24 0.00 0.50 o 10 1 1 0.33 0.42 0.57 o 11 1 1 54.38 53.20 1.67 o 12 1 1 91.11 90.16 2.52 o 13 1 1 278.13 267.15 9.65 o 14 1 1 183.82 170.29 6.34 o 15 1 1 0.26 -0.53 0.95 o 16 1 1 0.48 0.86 1.08 o 17 1 1 0.17 0.39 1.15 o -18 2 1 8.84 9.16 3.39 o -17 2 1 0.26 1.31 1.25 o -16 2 1 9.98 7.74 1.59 o -15 2 1 0.01 -0.17 0.95 o -14 2 1 0.01 0.48 0.78 o -13 2 1 15.44 15.37 1.36 o -12 2 1 26.44 26.32 1.57 o -11 2 1 16.46 16.21 1.30 o -10 2 1 209.66 183.17 7.40 o -9 2 1 222.18 196.31 5.10 o -8 2 1 11.84 9.80 0.84 o -7 2 1 74.86 81.87 1.71 o -6 2 1 4453.74 4709.30 67.02 o -5 2 1 0.13 0.35 0.27 o -4 2 1 60.93 60.93 1.28 o -3 2 1 3238.71 3594.92 44.93 o -2 2 1 4.69 5.08 0.41 o -1 2 1 3.35 2.82 0.38 o 0 2 1 12.56 11.42 0.54 o 1 2 1 11.34 9.98 0.48 o 2 2 1 24.70 23.82 0.71 o 3 2 1 50.66 49.00 0.92 o 4 2 1 57.24 69.72 1.40 o 5 2 1 26.76 28.98 0.78 o 6 2 1 25.63 30.61 1.01 o 7 2 1 30.61 26.61 1.04 o 8 2 1 3.18 2.34 0.75 o 9 2 1 71.60 67.26 2.14 o 10 2 1 2215.31 2176.90 40.66 o 11 2 1 338.03 325.23 8.54 o 12 2 1 35.54 33.28 1.80 o 13 2 1 80.70 77.06 2.65 o 14 2 1 10.34 10.72 1.40 o 15 2 1 0.10 0.70 1.14 o 16 2 1 0.81 0.56 1.25 o 17 2 1 1.71 3.06 1.92 o -16 3 1 138.26 145.41 6.03 o -15 3 1 2.84 3.18 1.30 o -14 3 1 6.60 5.62 1.24 o -13 3 1 36.46 36.80 2.02 o -12 3 1 18.71 17.17 1.50 o -11 3 1 5.26 4.65 1.02 o -10 3 1 4.31 7.03 1.11 o -9 3 1 157.72 155.15 3.29 o -8 3 1 0.00 0.04 0.73 o -7 3 1 5.53 3.55 0.87 o -6 3 1 215.50 209.82 5.48 o -5 3 1 0.05 0.27 0.47 o -4 3 1 1.74 2.14 0.47 o -3 3 1 453.03 473.16 5.09 o -2 3 1 6.59 7.78 0.57 o -1 3 1 23.99 27.03 0.92 o 0 3 1 582.68 637.23 13.16 o 1 3 1 295.03 310.22 4.40 o 2 3 1 41.34 43.78 1.04 o 3 3 1 17.34 18.38 0.85 o 4 3 1 2.32 2.16 0.58 o 5 3 1 11.88 11.55 1.07 o 6 3 1 25.27 23.75 1.37 o 7 3 1 305.58 276.04 4.15 o 8 3 1 39.09 34.35 1.72 o 9 3 1 7.32 5.26 1.04 o 10 3 1 51.37 47.62 2.09 o 11 3 1 8.91 8.79 1.25 o 12 3 1 0.45 0.52 0.88 o 13 3 1 54.26 47.24 2.31 o 14 3 1 29.80 29.47 2.01 o 15 3 1 4.05 3.91 1.31 o 16 3 1 6.51 11.10 3.52 o -14 4 1 1.81 1.57 1.48 o -13 4 1 123.76 141.80 4.68 o -12 4 1 29.03 29.66 2.70 o -11 4 1 3.03 3.58 1.26 o -10 4 1 0.91 1.93 1.14 o -9 4 1 0.49 1.83 1.02 o -8 4 1 4.41 3.23 0.98 o -7 4 1 45.18 35.50 1.82 o -6 4 1 140.21 119.32 2.93 o -5 4 1 10.30 9.03 1.13 o -4 4 1 0.58 0.83 0.71 o -3 4 1 86.15 71.23 2.15 o -2 4 1 92.02 88.93 1.71 o -1 4 1 51.91 45.59 1.92 o 0 4 1 3.24 6.32 0.82 o 1 4 1 1.88 1.55 0.57 o 2 4 1 17.46 13.71 1.02 o 3 4 1 139.97 136.96 3.98 o 4 4 1 314.38 311.14 6.32 o 5 4 1 0.55 0.95 0.76 o 6 4 1 1.45 1.47 0.83 o 7 4 1 65.38 65.47 2.38 o 8 4 1 2.95 2.70 0.97 o 9 4 1 0.26 0.27 0.83 o 10 4 1 182.07 169.58 4.01 o 11 4 1 5.42 2.68 1.06 o 12 4 1 2.96 4.39 1.26 o 13 4 1 22.63 25.74 2.05 o 14 4 1 67.07 71.67 4.36 o -11 5 1 10.76 13.79 2.19 o -10 5 1 33.68 42.60 4.20 o -9 5 1 13.10 14.62 1.88 o -8 5 1 0.56 0.36 1.11 o -7 5 1 3.45 3.41 1.31 o -6 5 1 96.31 83.52 3.32 o -5 5 1 0.74 0.78 0.98 o -4 5 1 0.03 -0.04 1.16 o -3 5 1 626.17 631.38 14.44 o -2 5 1 17.72 17.88 1.48 o -1 5 1 0.22 0.51 0.78 o 0 5 1 30.25 26.20 1.62 o 1 5 1 24.64 23.02 1.61 o 2 5 1 0.58 0.90 0.78 o 3 5 1 1.53 2.08 0.93 o 4 5 1 69.68 67.19 2.52 o 5 5 1 4.27 5.94 1.20 o 6 5 1 4.15 4.57 1.13 o 7 5 1 0.03 -0.22 0.89 o 8 5 1 0.08 -0.16 0.94 o 9 5 1 1.14 2.21 1.17 o 10 5 1 109.97 115.82 4.90 o 11 5 1 40.94 52.38 5.76 o -6 6 1 20.00 21.47 2.86 o -5 6 1 6.03 3.96 1.99 o -4 6 1 1.67 1.72 1.59 o -3 6 1 26.32 25.99 2.79 o -2 6 1 0.57 -0.54 1.99 o -1 6 1 2.35 2.73 1.62 o 0 6 1 43.70 47.87 4.04 o 1 6 1 23.96 26.35 2.90 o 2 6 1 7.82 10.02 2.21 o 3 6 1 27.57 32.10 2.99 o 4 6 1 24.24 21.20 3.67 o 5 6 1 6.58 5.71 2.04 o 6 6 1 2.94 2.25 2.81 o 7 6 1 37.15 47.29 3.84 o -18 0 2 11.20 13.44 2.94 o -17 0 2 7.76 8.09 1.90 o -16 0 2 659.61 683.92 15.24 o -15 0 2 697.46 723.24 26.91 o -14 0 2 149.77 152.28 4.84 o -13 0 2 21.41 21.16 2.05 o -12 0 2 39.66 40.27 2.49 o -11 0 2 4.91 5.52 1.35 o -10 0 2 7.09 8.28 1.63 o -9 0 2 1074.79 1122.84 12.92 o -8 0 2 0.76 0.54 0.73 o -7 0 2 0.00 0.19 0.48 o -6 0 2 6.77 8.51 0.90 o -5 0 2 3.64 3.81 0.56 o -4 0 2 3.33 3.88 0.52 o -3 0 2 149.09 133.37 1.79 o -2 0 2 1835.05 1880.24 30.26 o -1 0 2 872.83 944.45 6.63 o 0 0 2 1541.49 1708.37 30.62 o 1 0 2 10987.56 10659.02 183.65 o 2 0 2 61.85 55.27 3.28 o 3 0 2 22.00 20.47 0.93 o 4 0 2 5424.63 5561.23 205.80 o 5 0 2 261.91 257.40 7.70 o 6 0 2 185.72 179.75 5.17 o 7 0 2 932.63 997.23 16.28 o 8 0 2 61.84 78.23 2.26 o 9 0 2 0.01 0.58 0.63 o 10 0 2 4.01 4.85 0.91 o 11 0 2 30.76 27.19 2.11 o 12 0 2 3.46 2.07 1.18 o 13 0 2 9.38 9.34 1.71 o 14 0 2 41.71 32.32 3.76 o 15 0 2 5.70 2.51 1.99 o 16 0 2 0.05 0.34 1.97 o 17 0 2 60.58 58.43 5.72 o -19 1 2 163.46 190.13 9.82 o -18 1 2 47.47 53.49 4.00 o -17 1 2 31.05 36.67 3.77 o -16 1 2 33.38 37.28 2.43 o -15 1 2 0.41 0.48 0.90 o -14 1 2 0.39 1.40 0.85 o -13 1 2 71.38 66.02 2.33 o -12 1 2 333.18 308.07 3.83 o -11 1 2 12.46 11.11 0.96 o -10 1 2 1.46 2.39 0.63 o -9 1 2 203.73 184.51 3.23 o -8 1 2 9.15 8.75 0.55 o -7 1 2 40.75 39.70 0.92 o -6 1 2 1980.38 2150.70 24.81 o -5 1 2 461.86 481.72 5.88 o -4 1 2 358.35 374.51 4.66 o -3 1 2 2401.79 2544.80 22.51 o -2 1 2 4961.36 4982.16 50.46 o -1 1 2 480.30 495.71 4.58 o 0 1 2 107.14 111.24 1.05 o 1 1 2 106.29 110.12 1.20 o 2 1 2 7.47 7.90 0.52 o 3 1 2 2.59 2.70 0.41 o 4 1 2 522.89 563.98 6.80 o 5 1 2 14.53 15.57 0.60 o 6 1 2 12.18 10.09 0.56 o 7 1 2 447.36 447.76 5.30 o 8 1 2 131.78 132.94 3.09 o 9 1 2 38.22 36.94 1.31 o 10 1 2 88.58 92.21 3.58 o 11 1 2 243.42 238.13 4.55 o 12 1 2 27.62 29.02 1.63 o 13 1 2 15.43 14.56 1.66 o 14 1 2 268.31 271.90 6.63 o 15 1 2 0.23 0.13 1.09 o 16 1 2 3.42 4.10 1.38 o 17 1 2 19.49 19.98 2.66 o -17 2 2 0.00 -1.36 1.40 o -16 2 2 0.20 -1.05 1.50 o -15 2 2 0.91 0.63 1.01 o -14 2 2 0.52 1.21 0.85 o -13 2 2 10.77 10.87 1.19 o -12 2 2 66.22 63.52 1.94 o -11 2 2 7.13 7.02 0.87 o -10 2 2 3.96 3.47 0.74 o -9 2 2 99.05 89.34 3.43 o -8 2 2 36.68 34.20 1.28 o -7 2 2 61.87 66.06 1.58 o -6 2 2 605.63 678.68 6.17 o -5 2 2 460.71 448.98 4.03 o -4 2 2 39.70 26.53 0.79 o -3 2 2 107.87 155.64 1.69 o -2 2 2 26.68 27.70 0.70 o -1 2 2 0.66 0.45 0.29 o 0 2 2 7.88 6.51 0.47 o 1 2 2 70.98 72.47 1.51 o 2 2 2 7.96 9.10 0.58 o 3 2 2 3.21 4.43 0.55 o 4 2 2 583.54 595.93 6.22 o 5 2 2 5.26 6.49 0.65 o 6 2 2 0.19 0.58 0.56 o 7 2 2 73.19 63.97 2.54 o 8 2 2 217.10 204.10 3.43 o 9 2 2 60.22 55.62 2.00 o 10 2 2 25.27 22.77 1.51 o 11 2 2 120.51 113.53 2.96 o 12 2 2 2.03 2.44 0.93 o 13 2 2 5.81 5.89 1.19 o 14 2 2 35.78 40.20 2.53 o 15 2 2 0.79 1.14 1.21 o 16 2 2 0.18 -0.16 1.31 o -16 3 2 32.46 41.24 3.52 o -15 3 2 1.32 0.94 1.02 o -14 3 2 0.47 1.10 1.00 o -13 3 2 0.08 -0.07 0.86 o -12 3 2 1.97 3.23 1.14 o -11 3 2 0.00 0.13 0.82 o -10 3 2 21.08 16.31 1.36 o -9 3 2 1731.49 1667.32 11.72 o -8 3 2 73.65 69.61 1.88 o -7 3 2 89.51 87.04 2.00 o -6 3 2 200.37 208.34 3.87 o -5 3 2 2.94 2.85 0.63 o -4 3 2 0.18 0.38 0.38 o -3 3 2 106.91 110.70 1.61 o -2 3 2 183.09 171.45 2.09 o -1 3 2 44.91 42.22 1.11 o 0 3 2 70.66 66.73 1.81 o 1 3 2 7.28 6.37 0.57 o 2 3 2 0.36 -0.10 0.41 o 3 3 2 0.58 0.59 0.50 o 4 3 2 236.09 249.44 4.55 o 5 3 2 55.40 51.48 1.92 o 6 3 2 137.70 128.16 3.04 o 7 3 2 1717.89 1729.41 33.57 o 8 3 2 667.25 649.74 6.76 o 9 3 2 18.06 17.13 1.41 o 10 3 2 0.22 0.42 0.82 o 11 3 2 0.09 -0.14 0.81 o 12 3 2 1.00 0.70 0.90 o 13 3 2 1.72 1.39 1.01 o 14 3 2 17.36 19.32 1.81 o 15 3 2 1.05 2.04 1.23 o -14 4 2 9.40 11.49 2.05 o -13 4 2 1.28 3.43 1.42 o -12 4 2 83.27 65.56 5.08 o -11 4 2 5.54 5.74 1.42 o -10 4 2 8.36 7.84 1.50 o -9 4 2 8.23 9.81 1.52 o -8 4 2 1.66 1.77 1.08 o -7 4 2 0.33 0.89 0.90 o -6 4 2 272.67 243.47 4.87 o -5 4 2 5.25 5.50 1.19 o -4 4 2 1.60 2.14 0.68 o -3 4 2 1.38 1.92 0.62 o -2 4 2 50.59 49.30 1.33 o -1 4 2 0.33 0.65 0.61 o 0 4 2 0.10 0.33 0.58 o 1 4 2 33.79 33.62 1.38 o 2 4 2 12.99 13.72 0.98 o 3 4 2 19.88 18.63 1.79 o 4 4 2 442.62 451.39 7.16 o 5 4 2 133.31 130.78 3.12 o 6 4 2 12.78 11.70 1.26 o 7 4 2 3.03 3.92 1.07 o 8 4 2 1.03 1.27 0.93 o 9 4 2 4.46 4.80 1.17 o 10 4 2 71.63 63.74 2.63 o 11 4 2 14.67 12.92 1.53 o 12 4 2 5.17 5.05 1.33 o 13 4 2 15.41 18.07 1.92 o 14 4 2 0.47 -0.89 2.51 o -11 5 2 0.39 0.06 1.35 o -10 5 2 4.65 3.85 1.48 o -9 5 2 11.01 10.42 1.82 o -8 5 2 2.13 2.03 1.18 o -7 5 2 0.77 0.39 1.04 o -6 5 2 0.01 0.03 0.98 o -5 5 2 48.46 42.56 3.02 o -4 5 2 5.30 4.23 1.55 o -3 5 2 65.69 65.79 3.53 o -2 5 2 0.13 0.00 1.03 o -1 5 2 1.48 1.15 1.51 o 0 5 2 6.47 7.07 1.18 o 1 5 2 21.44 22.80 1.44 o 2 5 2 49.09 49.54 1.96 o 3 5 2 10.61 12.96 1.44 o 4 5 2 0.00 -0.81 0.81 o 5 5 2 1.55 2.16 0.99 o 6 5 2 1.57 2.23 1.06 o 7 5 2 11.68 10.44 1.48 o 8 5 2 0.96 0.42 0.99 o 9 5 2 0.32 -0.02 1.06 o 10 5 2 7.36 6.89 1.56 o 11 5 2 23.56 27.32 3.25 o -6 6 2 79.90 73.18 4.47 o -5 6 2 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