#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011969.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_2011969_Fobs loop_ _publ_author_name 'Zaman, Md. Badruz' 'Tomura, Masaaki' 'Yamashita, Yoshiro' _publ_section_title ; Linear hydrogen-bonded molecular tapes in the cocrystals of squaric acid with 4,4'-dipyridylacetylene and 1,2-bis(4-pyridyl)ethylene ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 621 _journal_page_last 624 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.845 _cell_angle_beta 98.444 _cell_angle_gamma 67.259 _cell_length_a 10.2606 _cell_length_b 12.2942 _cell_length_c 3.7749 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file gd1134IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ; 1,2-bis(4-pyridinium)ethylene bis(hydrogen squarate) ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.26 _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, -z' 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 53.35 60.80 1.47 o 2 0 0 6.76 6.69 0.17 o 3 0 0 323.47 361.82 2.71 o 4 0 0 27.53 30.01 0.69 o 5 0 0 68.21 80.55 1.26 o 6 0 0 97.94 114.24 2.41 o 7 0 0 148.87 150.20 3.08 o 8 0 0 38.23 37.87 1.07 o 9 0 0 5.56 4.03 0.38 o 10 0 0 10.71 10.30 0.44 o 11 0 0 0.06 -0.10 0.36 o -11 1 0 12.16 11.53 0.49 o -10 1 0 0.01 -0.42 0.42 o -9 1 0 42.16 37.96 0.83 o -8 1 0 1.03 1.13 0.36 o -7 1 0 28.61 31.65 0.67 o -6 1 0 24.54 26.56 0.57 o -5 1 0 153.10 182.88 2.84 o -4 1 0 16.88 21.28 0.45 o -3 1 0 890.56 1057.27 5.04 o -2 1 0 126.49 156.18 1.62 o -1 1 0 7.24 10.18 0.38 o 0 1 0 1.27 1.49 0.08 o 1 1 0 43.41 40.31 0.49 o 2 1 0 3033.94 2801.53 10.88 o 3 1 0 304.44 324.48 3.97 o 4 1 0 120.73 132.22 5.83 o 5 1 0 125.69 152.59 2.31 o 6 1 0 407.27 450.67 4.54 o 7 1 0 78.92 83.15 1.58 o 8 1 0 52.82 52.07 1.12 o 9 1 0 8.18 5.57 0.41 o 10 1 0 15.35 13.49 0.56 o 11 1 0 1.46 1.36 0.35 o 12 1 0 2.23 2.41 0.19 o -11 2 0 4.86 4.20 0.22 o -10 2 0 0.07 -0.10 0.22 o -9 2 0 9.07 8.78 0.69 o -8 2 0 138.75 134.27 2.21 o -7 2 0 62.07 58.38 1.52 o -6 2 0 10.33 9.04 0.54 o -5 2 0 1.40 0.52 0.26 o -4 2 0 715.10 769.76 5.43 o -3 2 0 886.44 1021.52 5.43 o -2 2 0 9.25 9.50 0.22 o -1 2 0 43.47 40.16 0.82 o 0 2 0 1127.47 948.87 2.91 o 1 2 0 0.07 -0.15 0.21 o 2 2 0 11.33 12.08 0.71 o 3 2 0 646.07 615.20 3.17 o 4 2 0 2099.36 1999.47 7.10 o 5 2 0 18.40 18.15 0.38 o 6 2 0 71.77 78.78 1.36 o 7 2 0 13.47 11.11 0.40 o 8 2 0 158.30 181.24 3.52 o 9 2 0 14.77 13.90 0.58 o 10 2 0 7.36 6.12 0.91 o 11 2 0 87.49 79.45 2.55 o 12 2 0 0.28 0.18 0.19 o -10 3 0 24.50 25.93 0.54 o -9 3 0 21.71 19.65 0.55 o -8 3 0 82.17 80.36 1.68 o -7 3 0 452.50 457.87 5.70 o -6 3 0 60.09 56.47 1.25 o -5 3 0 16.11 19.95 0.51 o -4 3 0 5.43 5.85 0.28 o -3 3 0 24.04 23.96 0.51 o -2 3 0 4.23 5.46 0.22 o -1 3 0 152.58 168.53 1.81 o 0 3 0 161.55 143.79 1.69 o 1 3 0 13.82 8.81 0.18 o 2 3 0 379.12 312.19 2.01 o 3 3 0 17.84 17.08 0.34 o 4 3 0 24.35 22.22 0.45 o 5 3 0 138.00 125.52 2.01 o 6 3 0 4.08 4.94 0.25 o 7 3 0 12.09 12.46 0.40 o 8 3 0 0.15 -0.06 0.83 o 9 3 0 33.06 34.99 0.82 o 10 3 0 0.30 0.26 0.52 o 11 3 0 0.54 0.06 0.43 o 12 3 0 1.69 1.59 0.28 o -10 4 0 2.90 3.30 0.30 o -9 4 0 1.57 1.56 0.20 o -8 4 0 100.05 95.77 1.72 o -7 4 0 72.63 71.35 1.67 o -6 4 0 319.28 313.41 4.66 o -5 4 0 129.78 115.39 6.06 o -4 4 0 326.86 353.41 7.58 o -3 4 0 12.63 16.51 0.83 o -2 4 0 320.43 345.77 3.32 o -1 4 0 763.86 799.33 5.30 o 0 4 0 2225.08 2015.24 8.43 o 1 4 0 92.89 85.46 1.21 o 2 4 0 2.37 2.30 0.14 o 3 4 0 711.03 614.75 3.46 o 4 4 0 60.38 56.14 0.98 o 5 4 0 15.05 14.10 0.39 o 6 4 0 0.00 0.00 0.29 o 7 4 0 0.92 0.60 0.20 o 8 4 0 42.31 39.33 0.77 o 9 4 0 5.16 5.82 0.37 o 10 4 0 0.02 -0.49 0.49 o 11 4 0 0.01 -0.10 0.38 o 12 4 0 0.27 0.81 0.27 o -9 5 0 13.56 14.18 1.02 o -8 5 0 0.13 -0.29 0.37 o -7 5 0 84.51 79.30 1.64 o -6 5 0 16.46 15.22 0.59 o -5 5 0 105.16 109.35 1.95 o -4 5 0 159.12 155.31 3.03 o -3 5 0 204.64 210.25 3.21 o -2 5 0 227.20 230.46 3.01 o -1 5 0 176.89 201.29 2.55 o 0 5 0 302.42 297.50 2.81 o 1 5 0 384.77 329.33 2.73 o 2 5 0 9.21 6.93 0.21 o 3 5 0 1080.61 962.43 4.74 o 4 5 0 182.82 166.74 2.42 o 5 5 0 27.62 25.30 0.57 o 6 5 0 18.41 20.89 0.45 o 7 5 0 52.19 53.71 1.23 o 8 5 0 0.91 0.70 0.31 o 9 5 0 218.31 220.66 6.47 o 10 5 0 40.25 40.85 0.88 o 11 5 0 0.15 0.10 0.24 o 12 5 0 1.57 1.54 0.19 o -8 6 0 9.94 9.43 0.33 o -7 6 0 2.64 2.59 0.28 o -6 6 0 26.54 27.69 0.72 o -5 6 0 106.79 101.36 3.51 o -4 6 0 147.95 157.53 3.20 o -3 6 0 345.81 355.35 5.79 o -2 6 0 6.84 8.48 0.34 o -1 6 0 35.95 34.84 0.70 o 0 6 0 0.06 -0.18 0.34 o 1 6 0 10.46 10.68 0.28 o 2 6 0 29.41 29.61 0.67 o 3 6 0 360.95 323.90 3.07 o 4 6 0 81.17 63.12 1.03 o 5 6 0 243.55 250.09 3.10 o 6 6 0 0.08 0.07 0.43 o 7 6 0 293.24 282.52 4.30 o 8 6 0 54.65 53.89 1.93 o 9 6 0 79.62 81.39 1.82 o 10 6 0 20.32 20.23 0.56 o 11 6 0 95.56 93.92 1.91 o 12 6 0 19.54 19.94 0.45 o -8 7 0 0.30 0.12 0.20 o -7 7 0 17.75 17.01 1.11 o -6 7 0 17.53 19.52 0.62 o -5 7 0 33.49 30.26 0.76 o -4 7 0 19.78 20.12 0.61 o -3 7 0 20.58 24.33 1.06 o -2 7 0 62.12 63.12 1.36 o -1 7 0 7.97 7.13 0.46 o 0 7 0 90.67 95.86 2.54 o 1 7 0 12.31 13.42 0.56 o 2 7 0 73.55 70.32 1.14 o 3 7 0 2.05 2.11 0.17 o 4 7 0 30.58 32.17 0.67 o 5 7 0 66.18 58.53 1.15 o 6 7 0 247.85 241.59 3.50 o 7 7 0 31.32 29.55 0.63 o 8 7 0 27.85 29.28 0.65 o 9 7 0 235.17 238.69 4.45 o 10 7 0 50.13 51.06 1.12 o 11 7 0 19.04 19.15 0.56 o 12 7 0 3.29 3.44 0.23 o -7 8 0 17.17 17.40 0.39 o -6 8 0 0.00 0.18 0.34 o -5 8 0 15.62 14.35 0.51 o -4 8 0 84.41 77.30 1.66 o -3 8 0 5.22 3.56 0.34 o -2 8 0 3.14 2.64 0.27 o -1 8 0 60.11 58.41 1.85 o 0 8 0 3.81 4.93 0.28 o 1 8 0 0.18 -0.01 0.30 o 2 8 0 38.12 37.76 0.78 o 3 8 0 305.06 293.40 3.64 o 4 8 0 27.99 31.35 0.62 o 5 8 0 45.04 40.35 1.24 o 6 8 0 0.09 -0.28 0.49 o 7 8 0 40.70 42.26 0.84 o 8 8 0 41.97 44.80 0.98 o 9 8 0 17.68 17.59 0.61 o 10 8 0 0.10 -0.05 0.47 o 11 8 0 18.83 18.63 0.53 o 12 8 0 1.20 1.14 0.18 o -6 9 0 3.56 4.78 0.25 o -5 9 0 1.43 1.00 0.21 o -4 9 0 3.60 3.03 0.62 o -3 9 0 2.25 4.03 0.35 o -2 9 0 0.07 -0.51 0.57 o -1 9 0 75.82 72.68 4.43 o 0 9 0 12.14 12.30 0.43 o 1 9 0 1.47 1.24 0.23 o 2 9 0 173.08 173.20 3.14 o 3 9 0 191.96 182.44 3.36 o 4 9 0 64.81 58.41 1.31 o 5 9 0 14.57 17.52 0.83 o 6 9 0 42.13 37.55 0.80 o 7 9 0 9.89 9.50 0.74 o 8 9 0 0.06 -0.07 0.33 o 9 9 0 5.38 4.87 0.40 o 10 9 0 31.89 32.24 0.74 o 11 9 0 0.03 0.00 0.39 o 12 9 0 3.51 3.85 0.26 o -5 10 0 12.42 14.84 0.45 o -4 10 0 17.83 19.76 0.52 o -3 10 0 17.13 19.30 0.58 o -2 10 0 11.48 9.25 0.46 o -1 10 0 294.32 250.35 4.21 o 0 10 0 173.95 166.01 3.45 o 1 10 0 76.56 79.63 2.55 o 2 10 0 269.20 259.51 4.17 o 3 10 0 16.37 15.13 0.48 o 4 10 0 114.70 117.67 2.61 o 5 10 0 6.07 5.91 0.36 o 6 10 0 65.54 58.68 1.98 o 7 10 0 87.45 85.57 2.04 o 8 10 0 24.26 24.13 0.71 o 9 10 0 0.00 0.02 0.36 o 10 10 0 5.02 4.91 0.32 o 11 10 0 26.73 28.77 0.61 o -4 11 0 2.93 2.61 0.21 o -3 11 0 4.25 3.72 0.28 o -2 11 0 13.47 13.03 1.28 o -1 11 0 0.66 0.41 0.29 o 0 11 0 1.12 1.11 0.84 o 1 11 0 87.94 79.01 1.71 o 2 11 0 7.70 6.35 0.41 o 3 11 0 41.24 46.14 1.09 o 4 11 0 186.32 183.91 3.63 o 5 11 0 105.36 97.19 2.16 o 6 11 0 56.39 57.00 1.50 o 7 11 0 56.29 56.34 1.19 o 8 11 0 133.98 128.64 2.11 o 9 11 0 15.15 14.92 0.76 o 10 11 0 0.22 0.45 0.27 o 11 11 0 2.71 3.31 0.24 o -3 12 0 4.52 4.15 0.22 o -2 12 0 1.41 1.37 0.20 o -1 12 0 0.42 0.13 0.28 o 0 12 0 0.89 0.40 0.49 o 1 12 0 0.64 0.37 0.84 o 2 12 0 0.46 -0.61 0.61 o 3 12 0 171.68 174.69 3.51 o 4 12 0 12.06 11.14 0.52 o 5 12 0 31.98 34.61 1.81 o 6 12 0 1.09 0.80 0.25 o 7 12 0 87.66 97.41 1.82 o 8 12 0 43.26 49.24 1.21 o 9 12 0 22.68 21.67 1.23 o 10 12 0 10.00 8.24 0.34 o -2 13 0 8.28 8.26 0.29 o -1 13 0 5.99 7.94 0.30 o 0 13 0 2.94 3.20 0.26 o 1 13 0 0.82 1.84 0.38 o 2 13 0 0.46 -0.57 0.57 o 3 13 0 6.49 7.33 0.39 o 4 13 0 0.00 -0.34 0.48 o 5 13 0 53.67 54.03 1.21 o 6 13 0 0.38 -0.45 0.45 o 7 13 0 0.05 -0.16 0.43 o 8 13 0 29.62 31.18 0.66 o 9 13 0 3.89 4.67 0.29 o 10 13 0 0.59 0.41 0.17 o 0 14 0 124.71 139.65 3.19 o 1 14 0 0.05 -0.47 0.47 o 2 14 0 4.67 5.88 0.29 o 3 14 0 2.47 3.05 0.25 o 4 14 0 0.06 -0.18 0.25 o 5 14 0 1.83 2.39 0.31 o 6 14 0 0.43 0.42 0.75 o 7 14 0 12.37 13.95 0.53 o 8 14 0 2.40 2.34 0.23 o 3 15 0 7.83 8.51 0.32 o 4 15 0 0.11 0.14 0.27 o 5 15 0 4.28 5.60 0.29 o 6 15 0 0.31 0.15 0.29 o -7 -15 1 8.96 8.47 0.48 o -6 -15 1 0.17 0.23 0.25 o -5 -15 1 2.12 2.76 0.33 o -4 -15 1 0.15 -0.42 0.46 o -3 -15 1 3.33 4.02 0.34 o -9 -14 1 10.08 9.81 0.53 o -8 -14 1 1.62 2.15 0.31 o -7 -14 1 2.68 2.72 0.37 o -6 -14 1 2.46 3.09 0.36 o -5 -14 1 64.47 68.52 1.84 o -4 -14 1 0.00 0.22 0.27 o -3 -14 1 0.01 0.06 0.26 o -2 -14 1 2.73 2.65 0.33 o -1 -14 1 0.32 0.36 0.57 o 0 -14 1 1.80 1.94 0.28 o -10 -13 1 32.29 29.67 0.86 o -9 -13 1 29.61 29.72 0.85 o -8 -13 1 15.62 16.53 0.72 o -7 -13 1 38.72 38.64 1.09 o -6 -13 1 47.18 51.95 1.52 o -5 -13 1 8.33 8.77 0.59 o -4 -13 1 9.88 10.63 0.68 o -3 -13 1 8.30 7.88 0.60 o -2 -13 1 2.34 2.95 0.38 o -1 -13 1 0.03 -0.29 0.72 o 0 -13 1 10.70 10.33 0.54 o 1 -13 1 5.48 5.04 0.37 o -11 -12 1 0.80 0.58 0.28 o -10 -12 1 16.68 17.08 0.65 o -9 -12 1 23.00 23.20 0.84 o -8 -12 1 24.51 25.06 0.91 o -7 -12 1 0.06 0.00 0.52 o -6 -12 1 24.15 26.36 0.89 o -5 -12 1 41.46 44.21 1.27 o -4 -12 1 129.65 138.54 3.15 o -3 -12 1 58.65 57.28 1.70 o -2 -12 1 84.07 85.13 2.49 o -1 -12 1 110.32 102.99 2.64 o 0 -12 1 4.98 4.55 0.47 o 1 -12 1 6.05 6.49 0.49 o 2 -12 1 2.31 2.49 0.29 o 3 -12 1 7.75 8.33 0.46 o -11 -11 1 4.32 3.81 0.38 o -10 -11 1 0.49 0.09 0.61 o -9 -11 1 8.69 10.19 0.64 o -8 -11 1 23.25 24.58 0.84 o -7 -11 1 3.37 3.74 0.53 o -6 -11 1 5.97 5.17 0.58 o -5 -11 1 60.97 64.25 2.18 o -4 -11 1 97.13 102.49 2.72 o -3 -11 1 0.56 1.53 0.40 o -2 -11 1 12.41 12.47 0.78 o -1 -11 1 79.24 69.19 2.28 o 0 -11 1 3.13 0.53 1.11 o 1 -11 1 1.90 1.01 0.36 o 2 -11 1 0.87 0.31 0.65 o 3 -11 1 0.01 -0.24 0.26 o 4 -11 1 2.37 3.27 0.33 o -12 -10 1 0.00 0.05 0.35 o -11 -10 1 7.87 7.62 0.47 o -10 -10 1 1.24 1.47 0.39 o -9 -10 1 0.33 -0.23 0.33 o -8 -10 1 0.03 -0.90 0.90 o -7 -10 1 11.94 12.27 0.72 o -6 -10 1 19.65 20.49 0.81 o -5 -10 1 82.09 82.60 2.33 o -4 -10 1 17.69 17.18 0.73 o -3 -10 1 5.54 5.66 0.52 o -2 -10 1 18.83 16.51 0.73 o -1 -10 1 33.12 35.00 1.03 o 0 -10 1 4.86 4.51 0.51 o 1 -10 1 7.43 7.27 0.60 o 2 -10 1 87.31 81.79 2.38 o 3 -10 1 2.17 1.60 0.40 o 4 -10 1 0.39 0.31 0.28 o 5 -10 1 11.85 14.40 0.48 o -12 -9 1 14.29 15.32 0.54 o -11 -9 1 62.42 63.04 1.82 o -10 -9 1 4.93 4.86 0.46 o -9 -9 1 18.68 19.33 0.88 o -8 -9 1 33.07 34.79 1.17 o -7 -9 1 4.92 4.60 0.44 o -6 -9 1 4.49 4.45 0.44 o -5 -9 1 9.03 9.26 0.53 o -4 -9 1 32.98 32.95 1.00 o -3 -9 1 5.59 5.42 0.42 o -2 -9 1 15.44 16.00 0.68 o -1 -9 1 0.18 -0.73 0.73 o 0 -9 1 28.91 29.46 0.93 o 1 -9 1 4.93 5.75 0.50 o 2 -9 1 12.06 11.39 0.71 o 3 -9 1 39.25 37.16 1.16 o 4 -9 1 19.49 21.39 0.85 o 5 -9 1 10.90 9.70 0.52 o 6 -9 1 0.63 1.01 0.23 o -12 -8 1 6.04 6.29 0.42 o -11 -8 1 49.29 48.57 1.35 o -10 -8 1 18.96 21.46 0.80 o -9 -8 1 114.73 117.20 2.93 o -8 -8 1 0.48 0.53 0.90 o -7 -8 1 70.55 69.01 2.14 o -6 -8 1 2.31 1.24 0.31 o -5 -8 1 29.34 24.78 0.75 o -4 -8 1 13.91 13.41 0.55 o -3 -8 1 0.05 0.18 0.56 o -2 -8 1 12.99 11.72 0.52 o -1 -8 1 38.12 40.30 1.23 o 0 -8 1 39.19 44.09 1.35 o 1 -8 1 166.66 165.57 4.66 o 2 -8 1 38.86 40.31 1.23 o 3 -8 1 70.07 63.79 2.18 o 4 -8 1 27.46 28.48 1.06 o 5 -8 1 0.06 -0.11 0.59 o 6 -8 1 23.18 22.22 0.72 o 7 -8 1 1.52 1.51 0.26 o -12 -7 1 16.08 17.49 0.63 o -11 -7 1 71.59 75.77 2.09 o -10 -7 1 5.44 6.75 0.52 o -9 -7 1 71.24 79.95 2.43 o -8 -7 1 0.30 0.52 0.89 o -7 -7 1 2.66 2.36 0.35 o -6 -7 1 41.94 38.40 1.19 o -5 -7 1 411.72 390.48 5.86 o -4 -7 1 22.30 23.93 0.71 o -3 -7 1 49.46 44.79 1.33 o -2 -7 1 118.62 101.77 2.85 o -1 -7 1 80.77 77.11 1.85 o 0 -7 1 123.33 120.92 3.46 o 1 -7 1 166.65 169.55 4.35 o 2 -7 1 22.83 22.45 0.81 o 3 -7 1 32.65 33.77 1.03 o 4 -7 1 0.34 0.81 0.37 o 5 -7 1 66.89 68.61 1.76 o 6 -7 1 0.00 0.21 0.28 o 7 -7 1 10.16 11.48 0.49 o -12 -6 1 0.02 -0.07 0.25 o -11 -6 1 5.07 5.84 0.49 o -10 -6 1 7.68 7.48 0.65 o -9 -6 1 12.72 12.13 0.78 o -8 -6 1 0.14 0.39 0.67 o -7 -6 1 7.26 7.23 0.49 o -6 -6 1 1.87 0.94 0.28 o -5 -6 1 161.76 171.98 3.72 o -4 -6 1 7.64 8.34 0.38 o -3 -6 1 27.35 22.04 0.71 o -2 -6 1 690.79 594.94 6.09 o -1 -6 1 271.37 259.53 4.26 o 0 -6 1 252.68 269.69 4.65 o 1 -6 1 37.11 37.23 1.13 o 2 -6 1 379.08 419.48 6.78 o 3 -6 1 100.77 96.32 2.53 o 4 -6 1 356.91 359.44 7.14 o 5 -6 1 86.45 83.61 2.53 o 6 -6 1 27.25 26.80 0.88 o 7 -6 1 0.27 -0.63 0.63 o 8 -6 1 0.42 0.21 0.23 o -12 -5 1 3.85 3.38 0.34 o -11 -5 1 12.59 12.59 0.68 o -10 -5 1 0.36 -0.81 1.04 o -9 -5 1 0.25 0.14 0.50 o -8 -5 1 1.57 2.09 0.36 o -7 -5 1 17.96 13.93 0.63 o -6 -5 1 0.24 -0.18 0.65 o -5 -5 1 60.61 56.81 1.51 o -4 -5 1 40.14 38.80 1.11 o -3 -5 1 6.24 5.36 0.28 o -2 -5 1 5.94 5.34 0.27 o -1 -5 1 118.68 107.45 2.45 o 0 -5 1 1.14 0.94 0.23 o 1 -5 1 18.07 21.52 0.63 o 2 -5 1 37.48 42.34 1.20 o 3 -5 1 20.12 25.46 0.83 o 4 -5 1 57.94 53.80 1.60 o 5 -5 1 502.75 497.87 8.45 o 6 -5 1 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