#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/20/2102024.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_2102024_Fobs loop_ _publ_author_name 'O'Leary, Brian' 'Spalding, Trevor R.' 'Ferguson, George' 'Glidewell, Christopher' _publ_section_title ; Oligosiloxanediols as building blocks for supramolecular chemistry: hydrogen-bonded adducts with amines form supramolecular structures in zero, one and two dimensions ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 273 _journal_page_last 286 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.645 _cell_angle_beta 81.968 _cell_angle_gamma 85.511 _cell_length_a 6.4469 _cell_length_b 10.2837 _cell_length_c 10.6088 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7845 _[local]_cod_data_source_file cf0008sila6sup7.hkl _[local]_cod_data_source_block sila6 #BEGIN Tags that were not found in dictionaries: _shelx_title ' SI ALCOHOL + PY' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.99 _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 1327.81 1332.55 11.54 o 2 0 0 2.07 1.55 0.39 o 3 0 0 123.96 125.29 1.22 o 4 0 0 132.89 149.26 1.60 o 5 0 0 210.77 207.25 2.17 o 6 0 0 67.38 67.17 1.54 o 7 0 0 0.12 0.14 1.08 o 8 0 0 2.48 4.80 1.30 o -8 1 0 8.13 9.53 1.38 o -7 1 0 2.85 2.75 0.85 o -6 1 0 1.28 1.24 1.08 o -5 1 0 56.07 55.06 1.29 o -4 1 0 30.87 33.69 0.90 o -3 1 0 19.24 20.24 0.62 o -2 1 0 92.33 89.17 0.87 o -1 1 0 6378.87 6106.28 29.33 o 0 1 0 971.05 943.28 7.77 o 1 1 0 644.18 684.14 6.85 o 2 1 0 3.37 5.69 0.43 o 3 1 0 26.72 31.88 0.72 o 4 1 0 294.49 284.69 2.76 o 5 1 0 1.02 0.95 0.98 o 6 1 0 150.94 142.15 2.09 o 7 1 0 27.68 28.93 1.35 o 8 1 0 0.60 1.26 1.35 o -7 2 0 13.89 16.71 1.12 o -6 2 0 2.17 1.17 0.85 o -5 2 0 46.16 45.08 1.21 o -4 2 0 134.32 141.72 1.61 o -3 2 0 0.09 0.06 0.53 o -2 2 0 22.36 26.58 0.59 o -1 2 0 2219.18 2211.80 19.26 o 0 2 0 170.08 180.29 1.17 o 1 2 0 549.33 589.17 2.32 o 2 2 0 60.47 60.16 0.78 o 3 2 0 204.12 233.39 2.18 o 4 2 0 62.75 59.37 1.12 o 5 2 0 70.15 72.57 1.43 o 6 2 0 4.69 4.07 0.87 o 7 2 0 42.55 41.66 1.50 o 8 2 0 15.17 14.67 1.49 o -7 3 0 11.43 11.40 1.09 o -6 3 0 0.90 0.50 1.09 o -5 3 0 82.43 78.34 1.53 o -4 3 0 288.52 293.48 2.63 o -3 3 0 262.92 295.98 2.65 o -2 3 0 34.85 43.69 0.76 o -1 3 0 3079.40 3022.46 26.17 o 0 3 0 1033.66 998.85 10.62 o 1 3 0 20.12 20.99 0.50 o 2 3 0 14.06 9.02 0.45 o 3 3 0 250.65 272.17 2.45 o 4 3 0 98.10 96.00 1.40 o 5 3 0 82.05 75.61 1.48 o 6 3 0 22.95 25.88 1.14 o 7 3 0 0.11 0.14 1.16 o -7 4 0 0.06 0.26 1.12 o -6 4 0 34.03 28.25 1.23 o -5 4 0 56.01 63.51 1.42 o -4 4 0 2.10 0.88 0.83 o -3 4 0 83.00 90.48 1.27 o -2 4 0 1842.10 1949.45 20.36 o -1 4 0 97.07 68.42 0.89 o 0 4 0 40.59 54.62 0.75 o 1 4 0 265.53 279.98 2.14 o 2 4 0 5.32 2.77 0.42 o 3 4 0 947.85 965.14 4.86 o 4 4 0 45.60 45.77 1.13 o 5 4 0 26.16 24.49 1.07 o 6 4 0 9.35 9.32 0.97 o 7 4 0 16.59 14.16 1.20 o -7 5 0 0.79 0.89 1.27 o -6 5 0 3.06 2.82 0.85 o -5 5 0 32.73 39.58 1.26 o -4 5 0 0.01 0.10 0.83 o -3 5 0 1.92 2.65 0.54 o -2 5 0 434.44 427.30 3.25 o -1 5 0 71.19 90.93 1.14 o 0 5 0 0.32 0.71 0.50 o 1 5 0 36.23 41.86 0.80 o 2 5 0 16.61 19.29 0.65 o 3 5 0 330.98 324.79 3.08 o 4 5 0 184.24 188.00 2.07 o 5 5 0 7.32 6.99 0.82 o 6 5 0 7.45 9.30 0.91 o 7 5 0 17.17 21.45 1.43 o -6 6 0 0.06 0.15 1.02 o -5 6 0 13.28 15.89 0.97 o -4 6 0 0.66 0.36 0.82 o -3 6 0 1.95 2.33 0.60 o -2 6 0 53.99 41.50 0.98 o -1 6 0 8.71 11.22 0.62 o 0 6 0 18.57 20.16 0.65 o 1 6 0 5.62 6.74 0.51 o 2 6 0 393.44 382.62 3.30 o 3 6 0 20.17 24.51 0.89 o 4 6 0 68.51 67.19 1.43 o 5 6 0 33.37 38.14 1.22 o 6 6 0 13.41 14.97 1.08 o 7 6 0 2.22 1.95 1.35 o -6 7 0 20.60 24.93 1.57 o -5 7 0 3.98 2.43 0.85 o -4 7 0 17.64 21.20 0.98 o -3 7 0 2.70 2.77 0.66 o -2 7 0 128.74 120.13 1.64 o -1 7 0 109.68 105.60 1.48 o 0 7 0 0.59 0.08 0.65 o 1 7 0 2.47 3.74 0.53 o 2 7 0 70.07 65.78 1.24 o 3 7 0 5.24 4.73 0.73 o 4 7 0 25.94 27.64 1.06 o 5 7 0 19.01 17.96 1.04 o 6 7 0 17.78 17.78 1.18 o -6 8 0 18.80 16.97 1.46 o -5 8 0 9.09 8.87 1.00 o -4 8 0 13.30 12.89 0.94 o -3 8 0 48.93 47.03 1.29 o -2 8 0 3.29 2.32 0.63 o -1 8 0 105.84 99.31 1.60 o 0 8 0 52.57 49.29 1.16 o 1 8 0 1.85 2.36 0.60 o 2 8 0 66.51 63.54 1.34 o 3 8 0 22.27 24.22 1.00 o 4 8 0 2.90 2.68 0.74 o 5 8 0 0.01 0.67 1.01 o 6 8 0 0.38 1.72 1.06 o -5 9 0 14.49 14.73 1.24 o -4 9 0 2.97 2.95 0.82 o -3 9 0 49.84 43.95 1.33 o -2 9 0 45.33 47.23 1.27 o -1 9 0 7.21 6.11 0.74 o 0 9 0 168.59 168.93 2.11 o 1 9 0 345.73 344.05 3.30 o 2 9 0 9.29 11.20 0.84 o 3 9 0 42.44 44.94 1.33 o 4 9 0 7.27 9.37 0.94 o 5 9 0 0.31 0.15 1.06 o -4 10 0 26.24 24.37 1.41 o -3 10 0 3.89 2.56 0.78 o -2 10 0 18.68 19.07 1.04 o -1 10 0 10.12 9.03 0.86 o 0 10 0 1.72 1.15 0.84 o 1 10 0 62.34 56.56 1.47 o 2 10 0 58.91 56.54 1.53 o 3 10 0 1.38 1.67 0.74 o 4 10 0 9.11 9.95 0.95 o 5 10 0 1.18 0.17 1.19 o -3 11 0 16.56 17.42 1.32 o -2 11 0 2.95 3.86 0.83 o -1 11 0 21.93 22.14 1.14 o 0 11 0 16.42 14.87 0.99 o 1 11 0 2.14 2.29 0.72 o 2 11 0 9.26 10.56 0.97 o 3 11 0 2.97 2.30 0.93 o 4 11 0 1.64 2.36 0.98 o -2 12 0 6.91 10.32 1.19 o -1 12 0 13.78 13.29 1.26 o 0 12 0 18.42 18.99 1.34 o 1 12 0 0.30 0.27 1.03 o 2 12 0 15.32 16.93 1.38 o -2 -12 1 12.29 13.09 1.32 o -1 -12 1 0.87 0.17 1.10 o 0 -12 1 5.38 6.08 1.06 o 1 -12 1 0.68 0.17 1.09 o -3 -11 1 1.15 1.19 1.08 o -2 -11 1 5.65 6.50 0.89 o -1 -11 1 10.30 8.92 0.94 o 0 -11 1 34.39 33.07 1.28 o 1 -11 1 26.14 25.60 1.22 o 2 -11 1 6.99 5.64 1.04 o 3 -11 1 19.36 17.59 1.37 o -4 -10 1 13.45 16.51 1.27 o -3 -10 1 3.01 3.60 0.84 o -2 -10 1 95.28 91.33 1.88 o -1 -10 1 55.06 55.33 1.46 o 0 -10 1 4.45 3.22 0.73 o 1 -10 1 58.21 58.08 1.52 o 2 -10 1 67.42 63.73 1.64 o 3 -10 1 2.31 0.86 1.14 o 4 -10 1 8.48 9.49 1.14 o -5 -9 1 2.74 2.88 1.06 o -4 -9 1 2.68 3.10 0.84 o -3 -9 1 40.36 41.64 1.31 o -2 -9 1 27.22 25.47 1.08 o -1 -9 1 132.68 137.02 2.00 o 0 -9 1 89.10 88.32 1.60 o 1 -9 1 14.66 13.11 0.89 o 2 -9 1 75.36 77.56 1.61 o 3 -9 1 35.57 32.62 1.24 o 4 -9 1 5.45 6.19 0.91 o 5 -9 1 4.52 5.32 1.09 o -6 -8 1 19.63 21.38 1.47 o -5 -8 1 0.96 1.43 1.01 o -4 -8 1 5.38 5.82 0.78 o -3 -8 1 37.66 35.94 1.18 o -2 -8 1 15.11 14.70 0.82 o -1 -8 1 38.37 39.94 1.09 o 0 -8 1 132.35 126.79 1.75 o 1 -8 1 111.47 106.32 1.67 o 2 -8 1 4.75 5.47 0.68 o 3 -8 1 33.99 35.39 1.17 o 4 -8 1 0.47 0.13 0.92 o 5 -8 1 20.16 18.81 1.12 o -6 -7 1 49.63 48.41 1.62 o -5 -7 1 31.74 31.41 1.26 o -4 -7 1 36.70 34.38 1.17 o -3 -7 1 51.14 48.80 1.23 o -2 -7 1 170.57 176.23 1.99 o -1 -7 1 59.15 58.01 1.17 o 0 -7 1 48.79 47.23 1.05 o 1 -7 1 143.29 140.66 1.72 o 2 -7 1 27.60 25.84 0.94 o 3 -7 1 8.97 9.86 0.78 o 4 -7 1 17.80 15.48 0.95 o 5 -7 1 0.11 0.39 0.77 o 6 -7 1 20.88 19.63 1.39 o -7 -6 1 17.79 18.04 1.42 o -6 -6 1 1.45 0.78 1.12 o -5 -6 1 2.40 2.42 0.80 o -4 -6 1 63.59 60.55 1.37 o -3 -6 1 17.49 16.79 0.84 o -2 -6 1 36.10 32.45 0.93 o -1 -6 1 162.37 161.45 1.66 o 0 -6 1 93.81 90.88 1.24 o 1 -6 1 61.97 61.80 1.09 o 2 -6 1 100.54 91.02 1.38 o 3 -6 1 5.49 4.58 0.68 o 4 -6 1 2.05 2.59 0.69 o 5 -6 1 33.46 33.05 1.23 o 6 -6 1 0.00 0.15 1.07 o -7 -5 1 32.78 33.79 1.67 o -6 -5 1 9.12 9.78 1.02 o -5 -5 1 3.87 2.80 0.78 o -4 -5 1 44.37 43.96 1.20 o -3 -5 1 161.50 146.37 1.71 o -2 -5 1 96.40 100.17 1.30 o -1 -5 1 16.89 20.42 0.62 o 0 -5 1 2.94 5.36 0.45 o 1 -5 1 187.26 204.76 1.89 o 2 -5 1 260.69 256.98 2.26 o 3 -5 1 13.86 13.13 0.73 o 4 -5 1 7.59 9.53 0.78 o 5 -5 1 103.85 107.15 1.86 o 6 -5 1 27.93 25.57 1.21 o 7 -5 1 4.62 6.43 1.18 o -7 -4 1 15.44 17.19 1.19 o -6 -4 1 6.04 6.54 0.91 o -5 -4 1 14.80 13.56 0.88 o -4 -4 1 5.85 6.51 0.72 o -3 -4 1 61.14 51.25 1.04 o -2 -4 1 1.87 2.01 0.40 o -1 -4 1 18.76 17.55 0.56 o 0 -4 1 94.60 92.08 0.99 o 1 -4 1 4.55 1.64 0.38 o 2 -4 1 60.61 71.21 1.03 o 3 -4 1 28.88 24.86 0.81 o 4 -4 1 79.86 79.18 1.41 o 5 -4 1 5.21 4.92 0.77 o 6 -4 1 46.54 50.13 1.46 o 7 -4 1 0.03 0.42 1.08 o -7 -3 1 0.41 1.11 1.17 o -6 -3 1 0.31 0.42 1.06 o -5 -3 1 3.61 4.54 0.78 o -4 -3 1 3.24 1.06 0.81 o -3 -3 1 456.15 467.37 3.32 o -2 -3 1 475.51 467.54 2.90 o -1 -3 1 163.41 165.28 1.54 o 0 -3 1 4.13 3.73 0.36 o 1 -3 1 142.33 131.21 1.21 o 2 -3 1 122.75 144.33 1.43 o 3 -3 1 76.36 71.46 1.08 o 4 -3 1 311.64 305.42 2.70 o 5 -3 1 163.27 153.44 1.99 o 6 -3 1 6.33 7.27 0.91 o 7 -3 1 1.52 1.54 0.94 o -7 -2 1 18.24 20.90 1.27 o -6 -2 1 0.48 0.12 1.06 o -5 -2 1 1.32 1.48 0.75 o -4 -2 1 34.57 29.79 0.92 o -3 -2 1 113.35 131.91 1.34 o -2 -2 1 785.43 835.65 3.55 o -1 -2 1 467.35 490.29 2.30 o 0 -2 1 233.72 244.43 1.50 o 1 -2 1 81.28 75.46 0.76 o 2 -2 1 32.86 40.70 0.68 o 3 -2 1 207.79 245.43 2.30 o 4 -2 1 66.09 78.70 1.26 o 5 -2 1 91.80 95.20 1.59 o 6 -2 1 5.19 5.91 0.85 o 7 -2 1 0.69 0.68 1.11 o -8 -1 1 0.00 1.75 1.45 o -7 -1 1 18.46 17.60 1.21 o -6 -1 1 1.67 0.78 0.82 o -5 -1 1 17.68 20.45 0.96 o -4 -1 1 339.85 353.02 3.15 o -3 -1 1 692.00 705.73 3.74 o -2 -1 1 346.44 409.16 2.35 o -1 -1 1 1234.56 1269.61 11.68 o 0 -1 1 61.52 52.89 0.52 o 1 -1 1 310.45 293.01 1.54 o 2 -1 1 639.74 655.30 2.90 o 3 -1 1 92.91 101.03 1.14 o 4 -1 1 12.16 14.96 0.72 o 5 -1 1 83.33 94.68 1.56 o 6 -1 1 2.15 0.97 1.05 o 7 -1 1 0.17 1.19 1.09 o 8 -1 1 5.86 5.80 1.28 o -8 0 1 0.93 2.27 1.20 o -7 0 1 6.34 7.21 0.97 o -6 0 1 45.95 46.15 1.35 o -5 0 1 40.79 36.45 1.20 o -4 0 1 87.11 86.33 1.29 o -3 0 1 336.26 371.74 2.69 o -2 0 1 0.18 0.68 0.38 o -1 0 1 2971.01 2942.88 19.54 o 0 0 1 1336.56 1276.88 9.06 o 1 0 1 232.07 250.97 1.28 o 2 0 1 149.47 138.73 1.33 o 3 0 1 848.55 886.33 4.00 o 4 0 1 165.86 179.68 1.72 o 5 0 1 138.67 134.55 1.78 o 6 0 1 0.01 1.32 0.81 o 7 0 1 0.91 0.42 1.16 o 8 0 1 8.70 9.77 1.29 o -7 1 1 0.06 0.24 1.10 o -6 1 1 9.82 8.34 0.93 o -5 1 1 320.99 314.50 3.02 o -4 1 1 70.80 76.98 1.25 o -3 1 1 52.89 49.90 0.87 o -2 1 1 135.00 140.22 1.22 o -1 1 1 88.74 80.95 0.75 o 0 1 1 363.27 349.25 3.63 o 1 1 1 426.22 440.93 1.72 o 2 1 1 143.71 159.85 1.42 o 3 1 1 202.62 215.36 2.02 o 4 1 1 98.76 98.07 1.31 o 5 1 1 184.00 180.92 2.03 o 6 1 1 44.68 44.87 1.34 o 7 1 1 28.88 30.01 1.34 o 8 1 1 1.95 2.20 1.18 o -7 2 1 2.57 1.34 1.17 o -6 2 1 0.21 0.20 1.01 o -5 2 1 241.35 236.98 2.42 o -4 2 1 650.89 647.52 4.30 o -3 2 1 83.28 93.96 1.15 o -2 2 1 26.60 28.63 0.60 o -1 2 1 116.01 118.28 1.14 o 0 2 1 69.20 66.00 0.66 o 1 2 1 8157.03 8312.22 38.72 o 2 2 1 283.58 309.09 2.04 o 3 2 1 184.41 206.12 2.03 o 4 2 1 179.40 157.35 1.66 o 5 2 1 0.20 0.09 0.95 o 6 2 1 41.26 40.35 1.29 o 7 2 1 52.12 46.24 1.55 o 8 2 1 22.54 24.48 1.63 o -7 3 1 11.89 13.82 1.08 o -6 3 1 42.15 39.48 1.34 o -5 3 1 13.69 10.93 0.90 o -4 3 1 240.01 251.15 2.46 o -3 3 1 30.65 36.20 0.82 o -2 3 1 154.23 131.05 1.34 o -1 3 1 22.93 22.48 0.51 o 0 3 1 4843.35 4761.75 30.74 o 1 3 1 0.48 0.49 0.34 o 2 3 1 116.13 129.15 1.27 o 3 3 1 52.06 49.71 0.89 o 4 3 1 109.99 106.43 1.44 o 5 3 1 91.35 94.67 1.58 o 6 3 1 39.95 36.01 1.28 o 7 3 1 2.62 0.24 1.27 o 8 3 1 18.64 20.97 1.61 o -7 4 1 0.20 0.16 1.26 o -6 4 1 46.68 47.47 1.45 o -5 4 1 84.84 89.58 1.64 o -4 4 1 0.19 1.04 0.62 o -3 4 1 190.90 197.82 2.02 o -2 4 1 354.46 419.77 2.93 o -1 4 1 497.60 547.31 2.99 o 0 4 1 134.58 134.94 1.25 o 1 4 1 0.24 0.63 0.44 o 2 4 1 181.26 167.34 1.57 o 3 4 1 470.05 483.49 3.40 o 4 4 1 0.83 1.42 0.67 o 5 4 1 40.47 41.31 1.20 o 6 4 1 125.41 121.67 2.03 o 7 4 1 24.73 25.07 1.30 o -7 5 1 5.80 5.18 1.17 o -6 5 1 2.26 2.53 0.80 o -5 5 1 6.05 6.30 0.86 o -4 5 1 20.38 20.40 0.91 o -3 5 1 31.34 30.29 0.88 o -2 5 1 184.63 190.64 1.89 o -1 5 1 325.09 340.27 2.66 o 0 5 1 263.64 242.15 2.14 o 1 5 1 40.62 44.37 0.79 o 2 5 1 10.53 8.53 0.54 o 3 5 1 320.04 319.75 2.97 o 4 5 1 110.75 119.77 1.66 o 5 5 1 7.53 5.94 0.86 o 6 5 1 5.99 1.69 1.22 o 7 5 1 30.69 32.99 1.45 o -6 6 1 4.79 6.17 0.87 o -5 6 1 11.72 9.56 0.90 o -4 6 1 0.05 0.11 0.87 o -3 6 1 1.01 0.54 0.75 o -2 6 1 4.01 3.62 0.56 o -1 6 1 695.34 669.53 4.09 o 0 6 1 60.27 59.00 0.99 o 1 6 1 25.96 25.36 0.74 o 2 6 1 171.95 172.59 1.71 o 3 6 1 2.13 2.13 0.62 o 4 6 1 224.50 223.25 2.32 o 5 6 1 167.04 159.42 2.18 o 6 6 1 45.33 46.42 1.49 o 7 6 1 3.24 5.34 1.16 o -6 7 1 15.24 17.77 1.35 o -5 7 1 0.93 0.83 0.98 o -4 7 1 8.36 9.47 0.77 o -3 7 1 0.83 1.01 0.77 o -2 7 1 5.71 7.34 0.64 o -1 7 1 265.02 256.51 2.47 o 0 7 1 1.95 2.66 0.51 o 1 7 1 6.74 7.41 0.57 o 2 7 1 11.99 10.03 0.67 o 3 7 1 33.27 31.89 0.99 o 4 7 1 2.94 2.07 0.73 o 5 7 1 15.74 14.35 0.98 o 6 7 1 4.05 3.87 0.91 o 7 7 1 2.15 4.74 1.11 o -6 8 1 5.64 4.98 1.22 o -5 8 1 0.00 0.15 1.02 o -4 8 1 23.49 21.99 1.05 o -3 8 1 17.09 16.04 0.97 o -2 8 1 16.01 16.66 0.83 o -1 8 1 138.00 130.43 1.75 o 0 8 1 79.29 72.29 1.32 o 1 8 1 19.48 18.77 0.83 o 2 8 1 0.26 0.10 0.80 o 3 8 1 42.44 38.81 1.15 o 4 8 1 13.77 13.26 0.89 o 5 8 1 0.01 0.14 1.01 o 6 8 1 2.87 5.29 1.07 o -5 9 1 10.82 12.67 1.25 o -4 9 1 0.22 0.63 0.92 o -3 9 1 12.92 11.83 0.94 o -2 9 1 63.55 60.98 1.44 o -1 9 1 22.79 21.33 0.93 o 0 9 1 131.74 130.57 1.84 o 1 9 1 117.54 118.07 1.78 o 2 9 1 26.34 21.63 0.95 o 3 9 1 19.81 19.27 1.00 o 4 9 1 10.36 10.38 0.96 o 5 9 1 0.17 0.15 1.12 o 6 9 1 10.32 10.87 1.28 o -4 10 1 21.57 20.90 1.37 o -3 10 1 5.44 2.87 0.80 o -2 10 1 16.79 15.33 0.98 o -1 10 1 8.14 8.71 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