#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/20/2102025.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_2102025_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 76.000 _cell_angle_beta 84.438 _cell_angle_gamma 86.372 _cell_length_a 6.4358 _cell_length_b 10.2497 _cell_length_c 10.4056 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file cf0008sila7sup8.hkl _[local]_cod_data_source_block sila7 #BEGIN Tags that were not found in dictionaries: _shelx_title ' SIDIOL PYRIMIDINE COMPLEX 1:1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.58 _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 1055.35 1039.21 9.49 o 2 0 0 1.96 3.33 0.25 o 3 0 0 173.95 167.11 1.64 o 4 0 0 108.57 123.11 1.20 o 5 0 0 139.45 135.46 1.36 o 6 0 0 19.80 17.88 0.70 o 7 0 0 0.23 0.12 0.93 o 8 0 0 3.58 3.69 0.70 o -8 1 0 5.73 6.67 0.77 o -7 1 0 1.12 1.25 0.96 o -6 1 0 0.63 0.61 0.45 o -5 1 0 16.63 15.94 0.64 o -4 1 0 17.90 19.07 0.52 o -3 1 0 39.36 39.97 0.58 o -2 1 0 4.71 2.29 0.25 o -1 1 0 5646.55 4618.10 28.69 o 0 1 0 1181.24 1220.17 10.22 o 1 1 0 594.48 635.77 6.17 o 2 1 0 10.12 9.90 0.30 o 3 1 0 113.10 133.63 1.29 o 4 1 0 181.99 170.00 1.71 o 5 1 0 25.81 26.70 0.71 o 6 1 0 121.40 113.84 1.41 o 7 1 0 20.04 22.58 0.85 o 8 1 0 1.59 2.53 0.67 o -8 2 0 3.76 0.38 1.30 o -7 2 0 6.33 6.02 0.59 o -6 2 0 2.53 1.99 0.44 o -5 2 0 41.93 38.16 0.81 o -4 2 0 122.26 132.09 1.28 o -3 2 0 9.41 13.78 0.41 o -2 2 0 113.72 143.37 1.36 o -1 2 0 1681.81 1618.85 15.32 o 0 2 0 162.56 182.47 1.35 o 1 2 0 292.34 321.16 1.98 o 2 2 0 91.75 94.12 0.95 o 3 2 0 246.08 271.31 2.64 o 4 2 0 67.19 62.34 0.84 o 5 2 0 62.46 62.34 0.98 o 6 2 0 24.20 19.20 0.72 o 7 2 0 36.33 34.97 0.99 o 8 2 0 13.53 14.78 0.93 o -7 3 0 5.14 5.87 0.58 o -6 3 0 0.19 0.11 0.90 o -5 3 0 97.40 92.61 1.22 o -4 3 0 322.86 327.59 2.95 o -3 3 0 349.94 387.74 3.37 o -2 3 0 0.00 0.04 0.49 o -1 3 0 2328.18 2232.78 20.98 o 0 3 0 1172.19 1231.95 12.51 o 1 3 0 94.43 115.42 1.16 o 2 3 0 4.64 2.33 0.26 o 3 3 0 122.38 129.25 1.24 o 4 3 0 82.38 82.88 0.99 o 5 3 0 121.65 110.99 1.27 o 6 3 0 36.39 40.70 0.94 o 7 3 0 0.00 0.13 0.88 o 8 3 0 8.87 10.72 0.88 o -7 4 0 0.00 0.55 1.03 o -6 4 0 27.85 25.79 0.84 o -5 4 0 50.03 53.82 1.00 o -4 4 0 5.39 6.69 0.51 o -3 4 0 123.20 129.38 1.35 o -2 4 0 1339.60 1415.71 14.60 o -1 4 0 51.21 35.61 0.53 o 0 4 0 250.60 297.68 2.44 o 1 4 0 140.08 138.45 1.43 o 2 4 0 33.04 25.42 0.50 o 3 4 0 876.32 898.02 5.32 o 4 4 0 16.37 15.85 0.55 o 5 4 0 28.06 22.58 0.71 o 6 4 0 33.04 35.21 0.93 o 7 4 0 19.48 18.48 0.82 o -7 5 0 0.48 0.14 1.16 o -6 5 0 6.49 7.64 0.63 o -5 5 0 41.84 47.85 0.99 o -4 5 0 0.02 0.08 0.85 o -3 5 0 1.43 0.14 0.68 o -2 5 0 258.15 253.75 2.34 o -1 5 0 80.38 98.20 0.98 o 0 5 0 5.73 9.04 0.38 o 1 5 0 4.69 6.85 0.35 o 2 5 0 18.88 19.47 0.50 o 3 5 0 383.61 380.75 3.74 o 4 5 0 159.76 157.24 1.58 o 5 5 0 1.09 0.10 0.88 o 6 5 0 0.33 1.04 0.85 o 7 5 0 14.99 16.42 0.92 o -7 6 0 2.97 2.96 0.72 o -6 6 0 0.06 0.50 0.50 o -5 6 0 20.65 22.91 0.78 o -4 6 0 0.51 0.46 0.81 o -3 6 0 14.03 13.76 0.56 o -2 6 0 9.60 5.36 0.46 o -1 6 0 1.31 2.80 0.39 o 0 6 0 0.92 0.15 0.66 o 1 6 0 66.32 69.64 0.86 o 2 6 0 448.82 435.21 3.96 o 3 6 0 19.96 22.26 0.64 o 4 6 0 129.28 120.49 1.36 o 5 6 0 61.88 63.03 1.13 o 6 6 0 28.75 28.60 0.91 o 7 6 0 1.21 1.71 0.65 o -6 7 0 20.55 24.66 1.03 o -5 7 0 6.26 4.74 0.58 o -4 7 0 20.05 19.48 0.74 o -3 7 0 0.77 0.46 0.46 o -2 7 0 82.86 74.44 1.07 o -1 7 0 83.73 83.11 1.04 o 0 7 0 18.22 17.17 0.59 o 1 7 0 1.42 1.00 0.79 o 2 7 0 39.23 34.03 0.76 o 3 7 0 9.22 8.61 0.53 o 4 7 0 5.34 5.03 0.51 o 5 7 0 5.08 5.73 0.58 o 6 7 0 4.99 3.46 0.62 o -6 8 0 21.05 18.59 1.07 o -5 8 0 7.91 8.61 0.67 o -4 8 0 18.82 16.12 0.73 o -3 8 0 30.71 31.52 0.85 o -2 8 0 0.53 0.09 0.96 o -1 8 0 99.87 98.88 1.24 o 0 8 0 78.28 71.95 1.06 o 1 8 0 0.90 1.09 0.48 o 2 8 0 23.97 25.21 0.72 o 3 8 0 13.94 13.54 0.64 o 4 8 0 0.87 1.70 0.48 o 5 8 0 2.04 0.12 1.07 o 6 8 0 0.58 2.62 0.61 o -5 9 0 14.01 12.88 0.88 o -4 9 0 1.32 0.98 0.59 o -3 9 0 37.75 34.86 0.96 o -2 9 0 52.00 51.16 1.05 o -1 9 0 6.28 6.43 0.57 o 0 9 0 236.84 227.19 2.27 o 1 9 0 223.54 224.23 2.26 o 2 9 0 3.62 4.18 0.55 o 3 9 0 24.75 26.05 0.84 o 4 9 0 3.33 5.06 0.58 o 5 9 0 0.25 0.14 1.00 o -4 10 0 26.14 24.47 1.01 o -3 10 0 4.89 5.95 0.61 o -2 10 0 18.41 17.17 0.82 o -1 10 0 20.59 18.20 0.82 o 0 10 0 2.90 2.87 0.61 o 1 10 0 28.63 26.70 0.88 o 2 10 0 19.41 18.60 0.80 o 3 10 0 1.70 0.80 1.07 o 4 10 0 3.15 2.62 0.68 o 5 10 0 0.45 0.15 1.20 o -3 11 0 18.05 16.24 0.99 o -2 11 0 6.50 6.06 0.74 o -1 11 0 16.97 13.52 0.80 o 0 11 0 6.94 5.80 0.70 o 1 11 0 0.17 2.07 0.54 o 2 11 0 24.37 24.63 0.91 o 3 11 0 3.97 3.22 0.70 o 4 11 0 0.87 0.52 1.05 o -2 12 0 4.46 6.03 0.83 o -1 12 0 16.62 17.39 0.98 o 0 12 0 6.78 8.42 0.84 o 1 12 0 0.07 0.14 1.16 o 2 12 0 15.02 16.17 0.92 o -2 -12 1 13.20 13.93 0.96 o -1 -12 1 0.05 0.84 0.66 o 0 -12 1 6.88 5.22 0.83 o 1 -12 1 0.07 0.22 1.29 o -3 -11 1 1.28 0.50 1.20 o -2 -11 1 5.62 7.28 0.75 o -1 -11 1 12.67 13.54 0.75 o 0 -11 1 28.94 25.18 0.93 o 1 -11 1 34.96 33.29 1.13 o 2 -11 1 2.48 3.70 0.70 o 3 -11 1 21.94 19.73 1.06 o -5 -10 1 3.65 6.19 0.77 o -4 -10 1 6.42 6.15 0.70 o -3 -10 1 2.46 0.77 1.07 o -2 -10 1 74.70 68.26 1.28 o -1 -10 1 40.75 38.47 1.03 o 0 -10 1 0.23 0.74 0.99 o 1 -10 1 31.78 31.00 0.97 o 2 -10 1 64.90 63.09 1.27 o 3 -10 1 1.58 0.66 1.15 o 4 -10 1 11.21 10.55 0.88 o -5 -9 1 0.40 1.12 1.09 o -4 -9 1 4.77 6.19 0.61 o -3 -9 1 36.15 33.40 0.92 o -2 -9 1 23.88 22.54 0.79 o -1 -9 1 205.16 199.51 2.00 o 0 -9 1 89.10 92.68 1.31 o 1 -9 1 15.42 13.69 0.69 o 2 -9 1 55.27 56.49 1.11 o 3 -9 1 52.32 50.46 1.13 o 4 -9 1 4.73 4.77 0.61 o 5 -9 1 5.04 6.77 0.78 o -6 -8 1 2.75 4.53 0.69 o -5 -8 1 0.13 0.13 0.98 o -4 -8 1 1.07 0.58 0.51 o -3 -8 1 31.16 29.82 0.85 o -2 -8 1 18.97 19.49 0.70 o -1 -8 1 21.16 19.87 0.68 o 0 -8 1 116.76 114.74 1.34 o 1 -8 1 105.84 98.70 1.27 o 2 -8 1 8.88 9.70 0.58 o 3 -8 1 43.08 41.53 0.97 o 4 -8 1 0.06 0.12 0.91 o 5 -8 1 19.60 19.65 0.93 o 6 -8 1 20.67 23.90 1.13 o -6 -7 1 23.91 23.45 1.01 o -5 -7 1 21.80 17.57 0.77 o -4 -7 1 28.10 26.03 0.78 o -3 -7 1 23.08 19.02 0.67 o -2 -7 1 96.57 99.10 1.19 o -1 -7 1 40.51 41.16 0.78 o 0 -7 1 15.71 15.24 0.59 o 1 -7 1 185.60 174.29 1.77 o 2 -7 1 48.94 46.90 0.87 o 3 -7 1 13.77 14.35 0.65 o 4 -7 1 16.52 15.88 0.70 o 5 -7 1 1.15 0.12 1.06 o 6 -7 1 15.08 13.14 0.91 o -7 -6 1 4.87 4.61 0.73 o -6 -6 1 7.52 9.81 0.67 o -5 -6 1 14.47 14.41 0.67 o -4 -6 1 36.04 34.94 0.83 o -3 -6 1 0.18 0.08 0.80 o -2 -6 1 63.83 57.05 0.87 o -1 -6 1 69.88 69.34 0.89 o 0 -6 1 162.90 158.21 1.50 o 1 -6 1 37.64 34.65 0.69 o 2 -6 1 141.57 139.59 1.40 o 3 -6 1 0.76 0.81 0.43 o 4 -6 1 3.87 4.50 0.51 o 5 -6 1 24.16 25.34 0.81 o 6 -6 1 0.01 0.13 1.04 o -7 -5 1 18.33 17.28 0.98 o -6 -5 1 5.32 5.19 0.61 o -5 -5 1 1.58 2.33 0.46 o -4 -5 1 65.58 72.11 1.05 o -3 -5 1 97.75 89.91 1.05 o -2 -5 1 37.34 35.73 0.65 o -1 -5 1 36.65 46.70 0.67 o 0 -5 1 0.17 1.29 0.29 o 1 -5 1 163.14 177.52 1.88 o 2 -5 1 383.81 378.60 3.57 o 3 -5 1 9.09 9.00 0.49 o 4 -5 1 8.68 11.84 0.57 o 5 -5 1 96.83 96.30 1.34 o 6 -5 1 31.47 25.96 0.90 o 7 -5 1 3.12 3.16 0.71 o -7 -4 1 16.12 18.45 0.86 o -6 -4 1 5.75 4.93 0.56 o -5 -4 1 9.03 10.52 0.55 o -4 -4 1 22.45 24.85 0.66 o -3 -4 1 185.82 173.18 1.74 o -2 -4 1 0.11 0.08 0.27 o -1 -4 1 1.26 0.33 0.25 o 0 -4 1 200.25 195.68 1.71 o 1 -4 1 6.85 3.97 0.31 o 2 -4 1 137.37 159.62 1.52 o 3 -4 1 19.58 16.32 0.53 o 4 -4 1 91.49 86.94 1.09 o 5 -4 1 0.01 0.09 0.83 o 6 -4 1 50.44 47.62 1.07 o 7 -4 1 1.35 1.17 1.10 o -7 -3 1 0.28 0.13 0.94 o -6 -3 1 8.44 9.34 0.58 o -5 -3 1 6.68 7.49 0.53 o -4 -3 1 26.40 17.62 0.56 o -3 -3 1 403.25 396.63 3.47 o -2 -3 1 499.33 476.36 3.32 o -1 -3 1 407.29 431.44 2.81 o 0 -3 1 7.33 8.02 0.31 o 1 -3 1 243.73 242.44 2.13 o 2 -3 1 210.57 249.91 2.43 o 3 -3 1 25.85 23.05 0.52 o 4 -3 1 237.57 217.46 2.09 o 5 -3 1 177.56 159.40 1.55 o 6 -3 1 3.26 3.31 0.54 o 7 -3 1 5.76 6.42 0.64 o -8 -2 1 12.22 12.10 0.92 o -7 -2 1 19.64 21.50 0.84 o -6 -2 1 2.71 0.99 0.84 o -5 -2 1 2.83 4.15 0.46 o -4 -2 1 29.30 24.46 0.58 o -3 -2 1 83.10 91.53 0.95 o -2 -2 1 677.48 674.16 3.64 o -1 -2 1 390.67 390.19 2.35 o 0 -2 1 366.54 403.05 2.19 o 1 -2 1 180.16 184.41 1.65 o 2 -2 1 152.84 191.67 1.60 o 3 -2 1 177.88 218.69 2.01 o 4 -2 1 24.16 26.23 0.61 o 5 -2 1 85.77 85.46 1.15 o 6 -2 1 2.04 1.83 0.48 o 7 -2 1 0.82 0.32 0.97 o 8 -2 1 0.62 0.25 0.63 o -8 -1 1 0.39 1.08 0.62 o -7 -1 1 20.28 19.67 0.80 o -6 -1 1 22.74 21.53 0.73 o -5 -1 1 13.83 18.00 0.62 o -4 -1 1 349.33 330.82 2.77 o -3 -1 1 432.14 448.40 3.37 o -2 -1 1 191.70 226.02 1.99 o -1 -1 1 1122.71 1231.77 12.32 o 0 -1 1 11.70 8.09 0.19 o 1 -1 1 252.43 236.80 1.61 o 2 -1 1 528.08 503.92 2.92 o 3 -1 1 43.46 47.81 0.63 o 4 -1 1 5.38 5.65 0.39 o 5 -1 1 102.60 104.53 1.22 o 6 -1 1 0.44 0.61 0.79 o 7 -1 1 1.08 0.62 0.96 o 8 -1 1 1.23 2.38 0.63 o -8 0 1 0.33 0.60 1.07 o -7 0 1 3.06 4.41 0.55 o -6 0 1 58.11 59.76 1.09 o -5 0 1 111.30 99.15 1.20 o -4 0 1 140.16 138.75 1.40 o -3 0 1 269.66 294.54 2.70 o -2 0 1 10.99 10.97 0.31 o -1 0 1 3320.17 3285.58 23.56 o 0 0 1 1195.71 1179.79 10.01 o 1 0 1 230.80 229.03 1.40 o 2 0 1 169.27 140.07 1.24 o 3 0 1 832.54 877.14 4.55 o 4 0 1 136.71 143.34 1.40 o 5 0 1 88.22 78.62 1.06 o 6 0 1 6.50 6.53 0.56 o 7 0 1 0.25 0.86 0.86 o 8 0 1 3.90 4.71 0.69 o -8 1 1 4.25 5.30 0.71 o -7 1 1 0.09 0.13 0.92 o -6 1 1 0.08 0.10 0.88 o -5 1 1 257.70 246.11 2.43 o -4 1 1 47.81 49.85 0.76 o -3 1 1 50.22 46.55 0.62 o -2 1 1 268.60 264.18 2.13 o -1 1 1 168.64 149.78 1.26 o 0 1 1 276.10 278.74 2.85 o 1 1 1 208.88 188.76 1.33 o 2 1 1 198.38 234.16 1.93 o 3 1 1 141.05 149.76 1.57 o 4 1 1 92.87 92.66 0.97 o 5 1 1 91.51 86.00 1.10 o 6 1 1 25.76 26.80 0.79 o 7 1 1 17.48 18.68 0.74 o 8 1 1 0.97 0.15 1.12 o -7 2 1 4.61 5.71 0.60 o -6 2 1 0.08 0.10 0.85 o -5 2 1 162.80 152.58 1.50 o -4 2 1 435.34 421.56 3.92 o -3 2 1 101.77 116.98 1.15 o -2 2 1 1.06 1.37 0.25 o -1 2 1 299.52 305.96 2.00 o 0 2 1 1.29 0.68 0.21 o 1 2 1 9522.46 9930.91 49.04 o 2 2 1 117.82 142.36 1.32 o 3 2 1 160.98 174.62 1.74 o 4 2 1 180.65 166.43 1.71 o 5 2 1 0.06 0.47 0.38 o 6 2 1 30.57 31.03 0.85 o 7 2 1 11.92 11.54 0.69 o 8 2 1 12.35 13.35 0.91 o -7 3 1 11.47 13.44 0.83 o -6 3 1 18.95 17.21 0.72 o -5 3 1 0.48 0.89 0.84 o -4 3 1 190.43 194.38 1.97 o -3 3 1 15.72 21.11 0.50 o -2 3 1 49.85 36.27 0.54 o -1 3 1 96.28 92.17 0.93 o 0 3 1 6069.86 5550.03 38.64 o 1 3 1 410.50 426.00 2.61 o 2 3 1 164.01 200.21 1.68 o 3 3 1 89.24 79.45 0.82 o 4 3 1 41.68 38.46 0.70 o 5 3 1 102.56 101.07 1.23 o 6 3 1 2.96 2.29 0.51 o 7 3 1 1.48 1.98 0.50 o 8 3 1 12.27 13.27 0.93 o -7 4 1 0.04 0.28 1.01 o -6 4 1 44.73 42.04 1.02 o -5 4 1 44.29 45.86 0.94 o -4 4 1 0.64 1.15 0.79 o -3 4 1 164.32 180.45 1.76 o -2 4 1 619.13 709.29 4.33 o -1 4 1 388.75 437.51 3.07 o 0 4 1 504.03 511.70 3.15 o 1 4 1 0.00 0.43 0.25 o 2 4 1 243.82 255.18 2.52 o 3 4 1 264.34 274.55 2.39 o 4 4 1 1.82 1.07 0.71 o 5 4 1 94.43 101.29 1.26 o 6 4 1 80.63 77.37 1.28 o 7 4 1 3.39 3.91 0.61 o -7 5 1 2.77 2.16 0.65 o -6 5 1 3.90 2.07 0.57 o -5 5 1 4.15 4.51 0.55 o -4 5 1 14.19 13.19 0.59 o -3 5 1 10.43 11.02 0.48 o -2 5 1 346.11 356.70 3.36 o -1 5 1 180.37 192.22 1.88 o 0 5 1 376.12 356.74 2.98 o 1 5 1 19.96 19.81 0.48 o 2 5 1 103.63 101.43 1.04 o 3 5 1 133.43 128.12 1.27 o 4 5 1 128.79 125.88 1.30 o 5 5 1 12.52 11.62 0.62 o 6 5 1 6.69 4.25 0.60 o 7 5 1 23.15 23.47 0.97 o -7 6 1 6.69 6.89 0.80 o -6 6 1 1.04 1.10 1.09 o -5 6 1 7.34 5.54 0.57 o -4 6 1 0.08 0.09 0.84 o -3 6 1 2.53 4.05 0.45 o -2 6 1 61.69 57.99 0.85 o -1 6 1 694.35 683.24 4.71 o 0 6 1 167.58 164.43 1.62 o 1 6 1 11.03 10.82 0.44 o 2 6 1 108.08 113.85 1.19 o 3 6 1 0.10 0.11 0.72 o 4 6 1 263.04 250.37 2.51 o 5 6 1 104.66 99.54 1.35 o 6 6 1 24.10 24.97 0.86 o 7 6 1 8.90 9.36 0.79 o -6 7 1 9.89 11.94 0.84 o -5 7 1 0.95 0.12 0.96 o -4 7 1 6.06 8.55 0.58 o -3 7 1 1.72 3.36 0.47 o -2 7 1 0.14 0.08 0.86 o -1 7 1 308.64 295.75 2.82 o 0 7 1 8.12 6.89 0.47 o 1 7 1 0.06 0.07 0.72 o 2 7 1 2.27 2.25 0.40 o 3 7 1 54.03 48.66 0.90 o 4 7 1 13.73 12.46 0.63 o 5 7 1 2.59 1.58 0.50 o 6 7 1 1.53 1.55 1.07 o 7 7 1 0.10 0.15 1.30 o -6 8 1 6.01 6.73 0.82 o -5 8 1 0.01 0.37 0.54 o -4 8 1 21.74 22.45 0.82 o -3 8 1 34.47 31.29 0.86 o -2 8 1 5.73 4.41 0.54 o -1 8 1 141.43 137.23 1.41 o 0 8 1 80.32 77.22 1.07 o 1 8 1 67.70 66.01 1.02 o 2 8 1 0.14 0.47 0.86 o 3 8 1 110.50 105.04 1.33 o 4 8 1 11.64 12.01 0.62 o 5 8 1 2.70 3.73 0.56 o 6 8 1 6.48 8.61 0.78 o -5 9 1 12.59 15.20 0.93 o -4 9 1 0.00 1.20 0.91 o -3 9 1 20.17 19.76 0.80 o -2 9 1 32.56 33.61 0.88 o -1 9 1 20.16 18.49 0.71 o 0 9 1 40.36 41.71 0.93 o 1 9 1 95.70 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