#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103659.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_2103659_Fobs loop_ _publ_author_name 'Burchell, Colin J.' 'Ferguson, George' 'Lough, Alan J.' 'Gregson, Richard M.' 'Glidewell, Christopher' _publ_section_title ; Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 329 _journal_page_last 338 _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 104.981 _cell_angle_beta 97.134 _cell_angle_gamma 98.066 _cell_length_a 7.7793 _cell_length_b 8.1656 _cell_length_c 9.0662 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7718 _[local]_cod_data_source_file na01152sup3.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9935-k99282-1(pip)+2(DHB)+4(H2O)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 56.85 _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 9.13 7.22 0.25 o 3 0 0 683.55 673.39 17.03 o 4 0 0 203.08 190.55 4.95 o 5 0 0 3.08 2.19 0.58 o 6 0 0 61.63 68.25 1.86 o 7 0 0 67.98 64.99 2.14 o 8 0 0 1.69 1.94 0.99 o 9 0 0 15.40 14.39 1.94 o -9 1 0 42.59 43.75 3.63 o -8 1 0 13.38 17.61 1.44 o -7 1 0 26.16 26.56 1.07 o -6 1 0 144.08 148.45 4.41 o -5 1 0 21.10 26.02 0.99 o -4 1 0 564.85 568.49 13.36 o -3 1 0 56.13 38.93 0.95 o -1 1 0 192.58 204.08 4.82 o 0 1 0 872.95 701.76 13.98 o 1 1 0 7.82 7.96 0.16 o 2 1 0 48.05 59.42 1.11 o 3 1 0 246.14 236.33 4.74 o 4 1 0 285.97 295.50 7.22 o 5 1 0 295.30 294.59 7.96 o 6 1 0 61.63 59.83 1.98 o 7 1 0 0.73 0.21 0.25 o 8 1 0 1.31 2.02 1.03 o 9 1 0 27.02 25.40 2.39 o -10 2 0 31.04 26.23 2.68 o -9 2 0 0.28 0.82 1.15 o -8 2 0 56.88 50.14 2.93 o -7 2 0 1.69 1.94 0.33 o -6 2 0 56.83 57.69 1.98 o -5 2 0 110.61 125.32 3.59 o -4 2 0 33.44 37.53 0.99 o -3 2 0 114.66 116.04 2.97 o -2 2 0 55.77 60.12 1.20 o -1 2 0 360.41 327.13 6.06 o 1 2 0 102.05 90.43 1.86 o 2 2 0 427.27 408.20 7.34 o 3 2 0 260.09 269.73 4.99 o 4 2 0 75.33 85.28 1.61 o 5 2 0 331.76 351.09 11.63 o 6 2 0 1.74 0.99 0.21 o 7 2 0 1.82 1.94 0.33 o 8 2 0 12.37 16.99 1.61 o 9 2 0 71.69 86.23 5.81 o -9 3 0 10.74 9.20 1.28 o -8 3 0 70.99 85.57 4.58 o -7 3 0 1.63 0.54 0.33 o -6 3 0 71.01 72.25 2.64 o -5 3 0 335.16 352.04 10.31 o -4 3 0 3.78 1.90 0.21 o -3 3 0 373.79 405.68 9.07 o -2 3 0 951.74 901.51 15.67 o -1 3 0 3.22 6.47 0.21 o 0 3 0 349.89 304.33 5.69 o 2 3 0 6.48 6.60 0.21 o 3 3 0 844.02 853.84 15.26 o 4 3 0 208.74 211.38 4.12 o 5 3 0 30.98 30.47 0.78 o 6 3 0 0.35 0.25 0.33 o 7 3 0 1.50 1.36 0.78 o 8 3 0 65.22 69.98 3.55 o -9 4 0 0.82 1.44 1.03 o -8 4 0 0.12 0.91 0.99 o -7 4 0 0.70 1.11 0.41 o -6 4 0 4.05 2.56 0.45 o -5 4 0 1.74 1.90 0.45 o -4 4 0 7.33 7.83 0.41 o -3 4 0 12.29 8.82 0.29 o -2 4 0 1.01 0.78 0.21 o -1 4 0 760.25 767.49 13.61 o 0 4 0 59.84 68.29 1.40 o 1 4 0 0.45 1.15 0.16 o 2 4 0 0.00 0.00 0.12 o 3 4 0 1.49 0.95 0.21 o 4 4 0 353.63 340.37 15.75 o 5 4 0 168.94 178.64 5.11 o 6 4 0 279.48 281.27 11.26 o 7 4 0 15.46 14.35 1.48 o 8 4 0 0.03 0.29 0.70 o -9 5 0 14.85 21.48 2.35 o -8 5 0 0.57 0.25 0.62 o -7 5 0 36.73 32.95 1.40 o -6 5 0 4.15 2.60 0.45 o -5 5 0 34.53 35.55 1.07 o -4 5 0 84.53 76.70 1.98 o -3 5 0 36.58 33.07 1.07 o -2 5 0 23.16 23.22 0.78 o -1 5 0 89.13 93.28 2.06 o 0 5 0 42.98 40.62 1.32 o 1 5 0 677.26 691.45 15.26 o 2 5 0 6.05 4.70 0.29 o 3 5 0 586.83 584.90 24.62 o 4 5 0 110.54 115.83 3.59 o 5 5 0 179.88 168.78 6.76 o 6 5 0 184.32 189.89 8.70 o 7 5 0 55.91 57.24 4.74 o -9 6 0 76.59 80.00 5.94 o -8 6 0 11.88 11.34 1.57 o -7 6 0 11.93 14.43 0.99 o -6 6 0 0.65 1.81 0.49 o -5 6 0 41.43 41.07 1.48 o -4 6 0 361.85 363.09 10.47 o -3 6 0 313.12 304.41 8.99 o -2 6 0 128.25 124.62 3.67 o -1 6 0 466.17 468.69 10.60 o 0 6 0 0.45 0.62 0.25 o 1 6 0 344.45 331.21 9.07 o 2 6 0 17.74 20.78 0.91 o 3 6 0 95.17 81.69 3.71 o 4 6 0 6.93 6.19 0.78 o 5 6 0 0.22 0.45 0.54 o 6 6 0 31.93 29.11 2.93 o -8 7 0 12.41 9.07 1.40 o -7 7 0 65.58 76.78 3.75 o -6 7 0 0.30 0.99 0.49 o -5 7 0 211.83 238.80 6.93 o -4 7 0 174.93 187.13 5.86 o -3 7 0 8.35 9.53 0.74 o -2 7 0 50.36 47.26 1.86 o -1 7 0 25.51 21.98 0.82 o 0 7 0 3.06 3.92 0.37 o 1 7 0 83.21 70.31 2.02 o 2 7 0 21.04 16.49 0.99 o 3 7 0 20.22 17.32 1.24 o 4 7 0 3.82 1.94 0.74 o 5 7 0 7.87 9.32 1.40 o -7 8 0 10.88 13.03 1.32 o -6 8 0 0.88 0.99 0.66 o -5 8 0 3.50 1.90 0.54 o -4 8 0 45.13 44.41 2.35 o -3 8 0 29.76 26.23 1.24 o -2 8 0 14.58 13.28 0.82 o -1 8 0 20.77 22.14 1.24 o 0 8 0 2.58 0.99 0.29 o 1 8 0 125.88 117.44 3.05 o 2 8 0 5.48 4.82 0.62 o 3 8 0 1.31 1.11 0.62 o 4 8 0 78.07 78.93 4.91 o -6 9 0 0.37 0.45 0.78 o -5 9 0 4.17 3.22 0.74 o -4 9 0 0.01 -0.74 0.74 o -3 9 0 10.75 13.90 0.99 o -2 9 0 61.12 74.84 2.76 o -1 9 0 0.02 -0.41 0.45 o 0 9 0 4.07 5.90 0.66 o 1 9 0 30.56 25.86 1.61 o 2 9 0 147.53 157.36 10.39 o 3 9 0 29.83 33.69 3.26 o -3 10 0 70.33 76.99 4.41 o -2 10 0 1.02 0.16 0.70 o -1 10 0 23.16 28.00 2.39 o 0 10 0 0.81 0.78 1.11 o -1 -10 1 3.70 4.58 1.03 o 0 -10 1 22.36 23.30 1.94 o 1 -10 1 14.02 20.74 1.90 o 2 -10 1 63.83 72.99 4.82 o 3 -10 1 99.69 113.73 6.72 o 4 -10 1 24.06 24.87 2.39 o -3 -9 1 2.06 2.76 1.48 o -2 -9 1 0.65 1.53 0.58 o -1 -9 1 1.59 1.94 0.62 o 1 -9 1 15.78 13.48 1.69 o 2 -9 1 1.75 2.72 0.58 o 3 -9 1 16.82 16.04 1.15 o 4 -9 1 1.57 2.31 0.66 o 5 -9 1 1.07 0.45 0.74 o 6 -9 1 0.21 0.45 0.95 o -5 -8 1 11.96 11.13 1.73 o -4 -8 1 1.14 0.78 0.87 o -3 -8 1 55.93 44.82 2.89 o -2 -8 1 50.35 46.43 1.77 o -1 -8 1 0.27 0.70 0.37 o 0 -8 1 40.03 37.32 1.24 o 1 -8 1 0.99 1.20 0.45 o 2 -8 1 28.81 25.69 1.28 o 3 -8 1 45.36 44.74 1.57 o 4 -8 1 46.99 48.08 2.02 o 5 -8 1 181.50 188.95 7.22 o 6 -8 1 43.03 48.21 2.31 o 7 -8 1 91.19 84.82 4.78 o -6 -7 1 10.27 10.68 1.44 o -5 -7 1 15.11 19.09 1.94 o -4 -7 1 14.45 12.33 0.66 o -3 -7 1 51.57 52.12 2.35 o -2 -7 1 65.72 53.15 1.73 o -1 -7 1 8.67 6.89 0.41 o 0 -7 1 26.08 26.68 0.95 o 1 -7 1 13.58 12.49 0.82 o 2 -7 1 96.50 92.70 2.64 o 3 -7 1 803.07 782.92 23.96 o 4 -7 1 36.17 41.90 1.69 o 5 -7 1 65.82 55.83 1.86 o 6 -7 1 26.35 30.68 1.73 o 7 -7 1 9.45 8.70 0.87 o 8 -7 1 1.83 0.91 0.70 o -6 -6 1 1.83 1.28 0.74 o -5 -6 1 28.34 27.55 1.44 o -4 -6 1 58.26 55.09 1.98 o -3 -6 1 38.78 37.03 1.32 o -2 -6 1 0.44 0.29 0.25 o -1 -6 1 58.98 61.61 1.57 o 0 -6 1 0.00 0.74 0.25 o 1 -6 1 264.84 247.13 7.05 o 2 -6 1 166.01 158.43 4.33 o 3 -6 1 34.25 34.84 1.36 o 4 -6 1 193.80 192.53 4.62 o 5 -6 1 45.25 45.73 1.81 o 6 -6 1 35.17 28.33 1.36 o 7 -6 1 329.78 326.88 11.09 o 8 -6 1 3.23 1.69 0.74 o -7 -5 1 40.89 47.38 3.46 o -6 -5 1 147.43 151.13 9.53 o -5 -5 1 14.00 16.29 0.87 o -4 -5 1 37.05 42.02 1.53 o -3 -5 1 43.94 42.27 2.06 o -2 -5 1 4.45 3.09 0.25 o -1 -5 1 9.86 10.60 0.45 o 0 -5 1 0.68 0.08 0.12 o 1 -5 1 129.64 124.91 3.38 o 2 -5 1 37.18 37.77 1.03 o 3 -5 1 99.63 96.62 2.31 o 4 -5 1 6.55 5.69 0.45 o 5 -5 1 59.88 61.44 2.23 o 6 -5 1 33.40 37.65 1.65 o 7 -5 1 5.47 3.51 0.95 o 8 -5 1 88.89 85.36 4.45 o 9 -5 1 1.57 0.95 1.32 o -8 -4 1 28.02 29.77 2.02 o -7 -4 1 49.07 49.73 3.51 o -6 -4 1 436.91 457.07 13.81 o -5 -4 1 11.42 10.72 0.45 o -4 -4 1 89.58 84.25 2.35 o -3 -4 1 2.28 3.59 0.21 o -2 -4 1 158.40 162.97 3.34 o -1 -4 1 80.94 84.45 1.44 o 0 -4 1 371.02 402.96 7.67 o 1 -4 1 91.52 96.78 1.90 o 2 -4 1 78.38 86.02 1.73 o 3 -4 1 302.87 316.86 7.55 o 4 -4 1 195.89 212.24 5.81 o 5 -4 1 1.94 2.56 0.33 o 6 -4 1 50.72 52.99 1.77 o 7 -4 1 7.99 11.34 0.78 o 8 -4 1 28.99 35.83 2.56 o 9 -4 1 0.94 0.08 0.87 o -9 -3 1 12.79 12.70 1.77 o -8 -3 1 9.32 7.38 1.11 o -7 -3 1 74.66 74.14 2.93 o -6 -3 1 6.35 8.41 0.62 o -5 -3 1 5.28 4.78 0.29 o -4 -3 1 97.98 91.42 1.98 o -3 -3 1 110.51 114.02 1.90 o -2 -3 1 789.05 777.84 12.78 o -1 -3 1 1779.56 1778.41 39.88 o 0 -3 1 18.42 19.75 0.41 o 1 -3 1 371.59 380.86 7.13 o 2 -3 1 464.77 495.17 9.53 o 3 -3 1 338.12 334.96 7.96 o 4 -3 1 36.70 39.09 1.20 o 5 -3 1 121.63 136.70 3.96 o 6 -3 1 0.84 0.37 0.33 o 7 -3 1 82.09 91.09 2.97 o 8 -3 1 510.03 513.23 25.11 o 9 -3 1 86.77 88.58 5.94 o -9 -2 1 5.99 7.67 1.53 o -8 -2 1 0.03 0.58 0.70 o -7 -2 1 10.10 10.68 0.66 o -6 -2 1 153.64 149.48 3.71 o -5 -2 1 108.73 116.70 2.80 o -4 -2 1 917.22 910.38 17.48 o -3 -2 1 0.59 0.78 0.08 o -2 -2 1 4.86 7.67 0.16 o -1 -2 1 39.90 52.74 0.91 o 0 -2 1 246.29 233.52 3.71 o 1 -2 1 669.13 636.40 14.35 o 2 -2 1 1269.44 1213.30 27.30 o 3 -2 1 59.78 57.20 1.90 o 4 -2 1 8.47 4.74 0.29 o 5 -2 1 101.63 100.04 3.59 o 6 -2 1 162.65 154.43 4.78 o 7 -2 1 12.37 12.41 0.78 o 8 -2 1 278.68 301.77 13.61 o 9 -2 1 97.81 114.27 7.63 o -9 -1 1 2.48 3.22 1.24 o -8 -1 1 30.12 34.43 1.69 o -7 -1 1 8.68 14.06 1.28 o -6 -1 1 116.84 113.61 3.46 o -5 -1 1 419.41 445.89 12.82 o -4 -1 1 0.06 0.45 0.08 o -3 -1 1 45.67 39.22 0.87 o -2 -1 1 106.92 102.97 2.06 o -1 -1 1 66.15 55.22 0.91 o 0 -1 1 269.72 231.09 5.48 o 1 -1 1 616.49 550.88 15.88 o 2 -1 1 232.33 219.58 6.72 o 3 -1 1 105.57 93.73 2.80 o 4 -1 1 0.16 0.49 0.29 o 5 -1 1 0.05 -0.21 0.37 o 6 -1 1 166.64 172.95 6.14 o 7 -1 1 44.25 52.08 2.27 o 8 -1 1 90.43 88.33 4.82 o 9 -1 1 0.49 1.03 0.87 o -9 0 1 0.29 1.73 0.78 o -8 0 1 1.27 2.56 0.70 o -7 0 1 4.36 4.21 0.87 o -6 0 1 107.15 111.34 4.45 o -5 0 1 266.74 274.59 8.08 o -4 0 1 1268.79 1304.52 28.04 o -3 0 1 158.47 180.12 4.08 o -1 0 1 1054.52 955.33 41.61 o 1 0 1 62.60 53.28 1.11 o 2 0 1 1128.22 1113.26 30.19 o 3 0 1 341.99 348.86 7.59 o 4 0 1 494.92 543.37 12.45 o 5 0 1 22.26 22.56 1.24 o 6 0 1 27.84 30.02 1.77 o 7 0 1 1.19 2.31 0.91 o 8 0 1 0.16 0.78 0.70 o 9 0 1 90.50 96.33 6.06 o -10 1 1 97.43 95.30 7.83 o -9 1 1 11.84 8.95 1.32 o -8 1 1 85.66 92.99 4.74 o -7 1 1 28.03 26.93 1.32 o -6 1 1 241.13 250.55 6.35 o -5 1 1 125.56 130.64 3.92 o -4 1 1 0.01 0.21 0.12 o -3 1 1 635.03 589.48 11.34 o -2 1 1 97.49 86.31 2.10 o -1 1 1 45.29 35.05 0.74 o 0 1 1 5.40 4.45 0.16 o 1 1 1 0.01 0.82 0.16 o 2 1 1 578.45 552.16 16.25 o 3 1 1 33.56 43.71 1.28 o 4 1 1 38.61 35.75 1.15 o 5 1 1 7.66 11.88 0.62 o 6 1 1 0.09 0.62 0.21 o 7 1 1 56.96 67.55 3.71 o 8 1 1 8.21 8.74 1.44 o 9 1 1 2.21 3.05 1.48 o -10 2 1 207.35 234.59 16.70 o -9 2 1 43.86 46.23 3.51 o -8 2 1 7.53 10.47 1.28 o -7 2 1 21.16 17.53 0.82 o -6 2 1 8.54 10.60 0.58 o -5 2 1 386.80 356.04 10.23 o -4 2 1 267.37 270.68 5.90 o -3 2 1 28.43 32.95 0.74 o -2 2 1 46.60 46.10 1.11 o -1 2 1 15.67 22.23 0.54 o 0 2 1 596.57 572.03 10.97 o 1 2 1 856.30 893.64 20.00 o 2 2 1 683.17 652.24 12.91 o 3 2 1 146.40 146.27 3.92 o 4 2 1 33.09 34.31 1.03 o 5 2 1 58.80 60.62 1.98 o 6 2 1 1.13 0.37 0.45 o 7 2 1 5.85 3.67 0.78 o 8 2 1 48.59 41.11 2.97 o 9 2 1 14.82 9.73 1.69 o -9 3 1 8.03 8.78 1.32 o -8 3 1 2.04 1.73 0.87 o -7 3 1 21.40 27.13 1.11 o -6 3 1 44.40 44.70 1.77 o -5 3 1 126.55 138.39 3.96 o -4 3 1 0.43 1.44 0.21 o -3 3 1 778.79 791.45 16.95 o -2 3 1 90.47 92.12 1.94 o -1 3 1 3231.67 3153.40 86.68 o 0 3 1 98.03 85.28 1.94 o 1 3 1 0.24 0.08 0.16 o 2 3 1 42.60 44.33 1.11 o 3 3 1 33.50 34.23 0.91 o 4 3 1 0.01 0.41 0.16 o 5 3 1 305.93 299.29 13.61 o 6 3 1 0.99 1.65 0.54 o 7 3 1 22.40 20.62 1.86 o 8 3 1 9.62 10.31 1.28 o -9 4 1 20.13 26.84 2.47 o -8 4 1 0.35 0.45 0.70 o -7 4 1 0.22 -0.08 0.41 o -6 4 1 5.44 2.47 0.37 o -5 4 1 639.03 643.00 12.87 o -4 4 1 15.96 15.67 0.66 o -3 4 1 267.77 263.38 5.81 o -2 4 1 0.02 0.66 0.21 o -1 4 1 459.69 492.36 10.89 o 0 4 1 446.03 461.56 10.06 o 1 4 1 1.59 2.23 0.33 o 2 4 1 272.02 283.13 7.34 o 3 4 1 260.13 262.55 8.21 o 4 4 1 188.15 200.00 7.55 o 5 4 1 168.34 177.32 5.32 o 6 4 1 21.42 20.66 1.53 o 7 4 1 3.77 4.21 1.11 o 8 4 1 50.78 51.55 4.95 o -9 5 1 7.73 5.57 1.32 o -8 5 1 22.06 14.19 1.65 o -7 5 1 23.26 23.63 1.28 o -6 5 1 7.58 10.35 0.70 o -5 5 1 0.00 0.78 0.37 o -4 5 1 10.82 11.18 0.70 o -3 5 1 55.42 46.76 1.69 o -2 5 1 87.67 86.72 2.35 o -1 5 1 154.32 158.80 3.59 o 0 5 1 28.74 26.14 0.87 o 1 5 1 1.89 2.60 0.49 o 2 5 1 79.70 70.80 3.26 o 3 5 1 135.03 126.43 4.95 o 4 5 1 155.55 154.14 5.77 o 5 5 1 17.40 15.67 1.28 o 6 5 1 2.27 2.47 0.74 o 7 5 1 1.69 1.40 0.78 o -8 6 1 10.17 7.26 1.57 o -7 6 1 15.52 13.24 1.15 o -6 6 1 213.86 226.97 6.76 o -5 6 1 75.79 78.35 2.85 o -4 6 1 294.02 305.89 10.68 o -3 6 1 0.78 0.00 0.37 o -2 6 1 101.35 100.74 2.68 o -1 6 1 20.47 19.71 0.74 o 0 6 1 98.05 108.20 3.01 o 1 6 1 2.19 1.77 0.58 o 2 6 1 2.11 1.57 0.45 o 3 6 1 34.76 35.46 1.86 o 4 6 1 14.73 14.76 1.20 o 5 6 1 2.21 2.68 0.95 o 6 6 1 2.47 1.81 0.82 o -8 7 1 7.50 6.68 1.57 o -7 7 1 0.22 0.08 0.54 o -6 7 1 3.83 2.43 0.66 o -5 7 1 126.95 131.59 4.37 o -4 7 1 313.22 321.56 8.21 o -3 7 1 10.19 9.94 0.70 o -2 7 1 51.83 52.25 1.90 o -1 7 1 60.32 48.62 1.57 o 0 7 1 0.54 0.33 0.29 o 1 7 1 10.23 5.61 0.58 o 3 7 1 59.09 71.55 3.18 o 4 7 1 66.95 71.67 4.04 o 5 7 1 41.14 48.00 3.05 o -7 8 1 26.28 27.26 2.47 o -6 8 1 0.10 1.28 0.70 o -5 8 1 15.62 13.36 1.07 o -4 8 1 10.67 11.88 0.91 o -3 8 1 0.84 1.11 0.45 o -2 8 1 7.69 4.70 0.58 o -1 8 1 27.81 28.99 1.20 o 0 8 1 122.42 114.55 3.96 o 1 8 1 45.74 40.00 1.86 o 2 8 1 25.52 28.62 1.32 o 3 8 1 14.16 13.36 1.61 o 4 8 1 101.79 116.29 7.63 o -5 9 1 3.11 1.61 0.91 o -4 9 1 1.34 1.48 0.78 o -3 9 1 12.13 13.48 0.99 o -2 9 1 64.15 61.94 3.83 o -1 9 1 26.55 25.44 2.47 o 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