#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216681.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_2216681_Fobs loop_ _publ_author_name 'Kretz, Tonia' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; 2-(1,3-Dioxolan-2-yl)phenol ; _journal_coeditor_code NG2361 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4684 _journal_volume 63 _journal_year 2007 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4564 _cell_length_b 11.1720 _cell_length_c 19.6330 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file ng2361Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa310 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 8 1 0 59.37 61.41 44.54 o 0 2 0 5075.32 4693.86 168.88 o 8 2 0 51.72 54.97 46.84 o 2 3 0 8247.67 6884.89 416.05 o 8 3 0 52.13 49.46 50.52 o 0 4 0 643.04 570.25 96.00 o 2 4 0 282.89 287.48 39.60 o 4 4 0 4463.88 4610.42 87.62 o 6 4 0 595.27 565.12 41.38 o 8 4 0 17.15 9.98 36.20 o 2 5 0 39.00 24.79 37.76 o 4 5 0 364.41 343.94 34.17 o 6 5 0 220.35 213.94 40.56 o 8 5 0 1.24 25.84 29.07 o 0 6 0 1173.66 1229.23 83.19 o 2 6 0 30.22 38.89 36.29 o 4 6 0 1102.18 1076.67 37.36 o 6 6 0 28.26 36.24 29.89 o 2 7 0 54.00 58.85 34.00 o 4 7 0 1155.53 1161.71 44.00 o 6 7 0 15.78 35.18 38.80 o 0 8 0 500.02 480.76 65.67 o 2 8 0 267.42 261.99 37.83 o 4 8 0 99.35 79.53 39.11 o 6 8 0 620.67 564.63 37.65 o 2 9 0 299.96 280.29 28.23 o 4 9 0 395.40 380.91 36.68 o 6 9 0 130.50 143.63 36.27 o 0 10 0 179.62 191.47 53.67 o 2 10 0 149.16 141.56 28.81 o 4 10 0 2.04 7.36 34.24 o 2 11 0 227.31 243.15 36.67 o 4 11 0 79.54 106.46 32.68 o 0 12 0 9.68 23.09 46.74 o 2 12 0 80.88 107.98 37.77 o 7 1 1 165.19 133.56 51.37 o 8 1 1 10.31 22.67 30.65 o 0 2 1 2674.00 2459.26 127.13 o 1 2 1 2645.88 2522.30 81.65 o 2 2 1 6503.72 5378.35 345.47 o 6 2 1 72.24 92.59 53.10 o 7 2 1 383.63 477.69 62.15 o 8 2 1 14.16 -0.39 44.58 o 1 3 1 4357.98 4362.46 125.42 o 2 3 1 4082.42 3920.51 88.50 o 3 3 1 410.45 399.46 41.02 o 4 3 1 21.26 -3.57 57.55 o 5 3 1 316.51 229.44 50.91 o 6 3 1 313.54 335.85 51.93 o 7 3 1 1.06 -9.37 48.96 o 8 3 1 12.32 30.64 34.87 o 0 4 1 47.44 27.71 46.71 o 1 4 1 3.00 9.15 28.94 o 2 4 1 985.88 1026.14 34.19 o 3 4 1 8016.54 7832.17 275.83 o 4 4 1 361.19 352.08 36.78 o 5 4 1 7.81 6.38 30.09 o 6 4 1 527.90 599.23 31.12 o 7 4 1 58.28 80.52 26.05 o 8 4 1 61.23 76.10 21.76 o 1 5 1 2980.32 2947.64 63.86 o 2 5 1 19.33 33.87 26.25 o 3 5 1 966.47 982.52 38.31 o 4 5 1 340.10 383.56 27.16 o 5 5 1 6.36 18.37 25.23 o 6 5 1 0.58 1.05 25.49 o 7 5 1 10.32 9.57 23.94 o 8 5 1 39.00 54.66 22.40 o 0 6 1 1498.21 1529.96 42.26 o 1 6 1 1567.98 1443.90 37.90 o 2 6 1 1075.71 1034.00 43.90 o 3 6 1 23.89 20.48 27.88 o 4 6 1 507.68 507.84 28.69 o 5 6 1 369.76 334.53 23.33 o 6 6 1 66.36 56.34 21.01 o 7 6 1 1.97 4.73 19.93 o 1 7 1 36.93 48.08 22.47 o 2 7 1 101.20 92.97 23.06 o 3 7 1 345.69 371.67 24.92 o 4 7 1 144.08 141.85 28.52 o 5 7 1 286.40 293.61 24.41 o 6 7 1 105.38 74.72 24.53 o 7 7 1 18.73 8.03 23.34 o 0 8 1 1.10 17.58 29.49 o 1 8 1 23.26 18.17 23.31 o 2 8 1 312.69 296.13 25.56 o 3 8 1 25.26 41.08 23.11 o 4 8 1 319.25 285.61 29.68 o 5 8 1 8.40 -3.24 26.50 o 6 8 1 41.57 26.36 25.57 o 7 8 1 154.33 171.38 27.18 o 1 9 1 52.73 53.66 22.99 o 2 9 1 213.42 205.60 21.75 o 3 9 1 203.72 187.01 23.12 o 4 9 1 1.55 6.95 26.80 o 5 9 1 44.30 48.42 26.41 o 6 9 1 204.98 186.83 26.08 o 0 10 1 38.37 18.95 24.34 o 1 10 1 99.89 123.94 19.47 o 2 10 1 246.71 268.96 21.14 o 3 10 1 178.45 164.00 21.80 o 4 10 1 152.50 164.61 27.08 o 5 10 1 102.26 98.87 26.37 o 1 11 1 4.50 6.22 22.74 o 2 11 1 71.06 83.37 21.10 o 3 11 1 74.64 67.45 21.64 o 4 11 1 27.43 40.20 26.26 o 0 12 1 502.64 541.80 35.60 o 1 12 1 1.66 20.10 20.31 o 2 12 1 6.76 26.24 21.56 o 3 12 1 61.44 60.21 22.28 o 1 13 1 76.63 65.05 21.89 o 2 0 2 109.08 118.50 90.68 o 7 0 2 0.34 37.44 59.71 o 8 0 2 321.53 392.84 57.70 o 1 1 2 6300.14 5116.65 282.60 o 2 1 2 1060.54 981.75 97.68 o 3 1 2 67.15 108.96 74.49 o 4 1 2 87.13 46.38 63.60 o 5 1 2 315.94 219.01 68.27 o 6 1 2 151.39 181.71 51.23 o 7 1 2 383.20 421.24 48.66 o 8 1 2 173.71 204.46 35.56 o 0 2 2 37.38 -12.95 84.11 o 1 2 2 32950.00 32547.00 447.16 o 2 2 2 31.14 36.04 60.53 o 3 2 2 1289.88 1373.92 70.78 o 4 2 2 616.57 527.53 62.36 o 5 2 2 193.93 221.20 65.47 o 6 2 2 28.98 67.42 52.11 o 7 2 2 3.01 44.16 49.81 o 8 2 2 127.85 161.43 39.04 o 1 3 2 198.16 187.77 46.92 o 2 3 2 286.51 234.41 51.47 o 3 3 2 62.51 37.51 35.23 o 4 3 2 501.90 493.68 46.35 o 5 3 2 5.23 21.46 49.35 o 6 3 2 306.70 271.62 52.75 o 7 3 2 31.92 71.06 49.03 o 8 3 2 9.91 43.26 37.56 o 0 4 2 70.57 88.29 48.89 o 1 4 2 106.02 70.94 30.49 o 2 4 2 2431.63 2401.75 84.18 o 3 4 2 984.71 1062.27 41.56 o 4 4 2 101.61 116.45 31.70 o 5 4 2 69.57 87.28 31.58 o 6 4 2 144.69 162.49 27.71 o 7 4 2 332.25 330.84 26.15 o 8 4 2 20.94 29.56 20.58 o 1 5 2 263.98 291.62 27.92 o 2 5 2 36.50 50.59 25.60 o 3 5 2 2966.10 2900.29 56.77 o 4 5 2 786.59 688.09 68.49 o 5 5 2 15.62 18.31 29.08 o 6 5 2 13.15 -13.60 22.61 o 7 5 2 0.41 22.44 23.95 o 8 5 2 5.97 12.23 21.48 o 0 6 2 106.94 126.92 36.75 o 1 6 2 170.07 150.76 26.68 o 2 6 2 137.12 159.36 26.00 o 3 6 2 191.82 187.63 27.88 o 4 6 2 0.79 19.03 31.76 o 5 6 2 1201.77 1127.28 34.10 o 6 6 2 72.11 45.84 25.65 o 7 6 2 23.57 32.11 26.41 o 1 7 2 10.72 14.71 23.87 o 2 7 2 58.74 66.04 23.06 o 3 7 2 290.39 270.66 25.90 o 4 7 2 128.28 149.52 25.42 o 5 7 2 0.25 14.62 23.26 o 6 7 2 6.28 8.17 23.55 o 7 7 2 2.78 14.54 23.28 o 0 8 2 235.52 259.93 29.87 o 1 8 2 449.88 515.98 22.43 o 2 8 2 26.08 41.63 25.77 o 3 8 2 1383.89 1294.05 50.21 o 4 8 2 376.36 321.04 27.38 o 5 8 2 299.86 272.51 27.17 o 6 8 2 33.65 60.21 23.63 o 7 8 2 30.90 29.62 23.97 o 1 9 2 10.50 22.30 19.01 o 2 9 2 219.26 199.27 24.37 o 3 9 2 341.82 324.30 25.48 o 4 9 2 8.26 7.17 26.62 o 5 9 2 59.24 27.78 27.63 o 6 9 2 7.33 3.61 25.37 o 0 10 2 175.57 173.91 30.61 o 1 10 2 240.95 257.04 21.06 o 2 10 2 0.11 17.25 22.12 o 3 10 2 25.81 34.67 22.87 o 4 10 2 19.95 44.70 26.52 o 5 10 2 0.14 28.47 25.11 o 1 11 2 342.07 340.36 21.11 o 2 11 2 237.04 261.69 19.46 o 3 11 2 51.31 62.53 22.74 o 4 11 2 10.25 26.50 26.10 o 0 12 2 548.73 555.82 35.14 o 1 12 2 46.64 65.38 21.55 o 2 12 2 10.50 34.35 20.99 o 3 12 2 4.73 14.56 20.28 o 1 13 2 32.31 33.57 19.53 o 1 1 3 539.54 559.75 63.23 o 2 1 3 204.38 196.86 59.28 o 3 1 3 71.21 49.56 57.86 o 4 1 3 40.99 37.24 48.43 o 5 1 3 198.39 194.75 44.88 o 6 1 3 334.90 270.75 40.07 o 7 1 3 8.79 25.27 38.41 o 8 1 3 2.87 36.02 36.11 o 0 2 3 7904.19 7963.64 216.43 o 1 2 3 503.99 455.82 50.04 o 2 2 3 68.43 43.27 53.89 o 3 2 3 287.78 289.45 46.36 o 4 2 3 32.34 -14.39 73.68 o 5 2 3 0.49 -26.97 49.88 o 6 2 3 163.70 143.35 40.53 o 7 2 3 478.70 468.57 38.52 o 8 2 3 35.93 -2.37 39.91 o 1 3 3 83.64 100.24 39.72 o 2 3 3 1303.26 1285.91 49.34 o 3 3 3 1753.40 1874.69 104.77 o 4 3 3 353.42 326.37 40.75 o 5 3 3 324.32 357.68 39.22 o 6 3 3 14.59 14.61 35.02 o 7 3 3 185.65 180.88 29.97 o 8 3 3 0.04 2.14 29.30 o 0 4 3 455.70 419.57 47.69 o 1 4 3 4666.11 4877.80 138.50 o 2 4 3 133.48 141.12 34.20 o 3 4 3 341.02 344.90 45.82 o 4 4 3 98.56 97.28 36.93 o 5 4 3 294.13 307.27 31.65 o 6 4 3 857.18 868.50 28.26 o 7 4 3 121.14 160.29 25.59 o 8 4 3 0.00 11.40 22.69 o 1 5 3 3.57 12.39 27.89 o 2 5 3 103.56 105.88 27.85 o 3 5 3 104.81 45.88 54.37 o 4 5 3 46.10 46.39 35.21 o 5 5 3 484.26 477.05 35.84 o 6 5 3 322.98 310.39 27.34 o 7 5 3 1.57 37.57 29.67 o 8 5 3 0.09 30.68 24.34 o 0 6 3 149.82 113.24 38.30 o 1 6 3 85.50 114.55 25.03 o 2 6 3 1766.39 1841.41 39.60 o 3 6 3 95.39 90.25 32.24 o 4 6 3 1496.14 1487.93 67.70 o 5 6 3 430.43 380.92 38.23 o 6 6 3 0.95 -24.97 24.97 o 7 6 3 141.19 161.76 25.46 o 1 7 3 1839.12 1859.56 58.60 o 2 7 3 120.15 131.90 24.26 o 3 7 3 99.76 111.98 26.02 o 4 7 3 0.01 15.16 25.35 o 5 7 3 0.39 20.81 24.15 o 6 7 3 93.35 58.56 23.90 o 7 7 3 6.61 16.25 23.81 o 0 8 3 130.97 176.34 36.09 o 1 8 3 468.02 497.33 22.10 o 2 8 3 10.54 2.24 22.91 o 3 8 3 599.93 618.99 27.63 o 4 8 3 583.42 553.69 29.02 o 5 8 3 1.16 11.86 25.23 o 6 8 3 27.13 1.45 24.31 o 1 9 3 107.82 126.78 19.85 o 2 9 3 99.39 109.38 23.46 o 3 9 3 295.90 268.52 22.19 o 4 9 3 2.78 -0.87 26.30 o 5 9 3 12.38 -2.69 28.96 o 6 9 3 56.29 91.18 25.92 o 0 10 3 149.13 131.91 27.34 o 1 10 3 195.71 195.05 19.20 o 2 10 3 155.42 150.18 22.29 o 3 10 3 106.12 112.76 22.34 o 4 10 3 80.48 65.77 27.24 o 5 10 3 40.75 53.70 25.54 o 1 11 3 43.36 61.93 22.66 o 2 11 3 330.47 325.29 22.21 o 3 11 3 103.64 93.84 20.50 o 4 11 3 12.21 22.10 24.86 o 0 12 3 815.51 811.34 26.55 o 1 12 3 3.06 5.89 18.82 o 2 12 3 0.00 -7.95 21.62 o 3 12 3 21.09 11.73 22.88 o 1 13 3 96.31 113.38 21.00 o 0 0 4 33893.10 32293.58 346.90 o 1 0 4 3869.39 3640.89 244.39 o 2 0 4 1522.89 1501.15 83.06 o 3 0 4 219.05 196.88 67.45 o 4 0 4 363.08 262.99 76.86 o 5 0 4 1876.88 1781.71 73.60 o 6 0 4 23.08 9.76 63.95 o 7 0 4 0.33 23.19 44.62 o 8 0 4 89.62 98.63 46.28 o 1 1 4 81.64 59.57 50.74 o 2 1 4 2746.31 2524.00 87.37 o 3 1 4 210.01 185.23 49.56 o 4 1 4 115.54 133.70 51.53 o 5 1 4 405.89 397.58 44.54 o 6 1 4 147.75 124.07 44.43 o 7 1 4 193.97 180.89 35.30 o 8 1 4 56.43 81.31 31.12 o 0 2 4 16693.17 16766.66 132.75 o 1 2 4 197.86 154.10 44.75 o 2 2 4 14.73 8.07 41.44 o 3 2 4 856.17 919.70 67.48 o 4 2 4 3915.98 3876.94 76.98 o 5 2 4 12.53 37.31 41.82 o 6 2 4 211.26 182.85 33.68 o 7 2 4 492.71 502.68 30.26 o 8 2 4 134.04 121.64 29.63 o 1 3 4 157.22 102.20 41.16 o 2 3 4 578.56 597.69 45.59 o 3 3 4 8.57 34.21 49.40 o 4 3 4 40.33 40.98 34.76 o 5 3 4 1.30 19.91 32.82 o 6 3 4 244.74 247.68 34.13 o 7 3 4 36.70 57.36 28.69 o 8 3 4 6.43 11.55 27.40 o 0 4 4 1030.91 1098.09 51.91 o 1 4 4 3507.70 3512.87 135.76 o 2 4 4 76.67 92.24 29.20 o 3 4 4 101.91 126.15 40.69 o 4 4 4 535.02 502.81 73.98 o 5 4 4 54.85 26.30 33.85 o 6 4 4 50.85 84.93 29.61 o 7 4 4 76.33 75.41 25.65 o 8 4 4 4.69 -0.34 26.29 o 1 5 4 406.14 466.52 28.66 o 2 5 4 407.98 419.97 26.07 o 3 5 4 9.07 11.58 38.19 o 4 5 4 91.01 119.83 35.93 o 5 5 4 48.60 57.63 34.85 o 6 5 4 98.94 85.10 28.67 o 7 5 4 0.20 16.10 30.75 o 8 5 4 36.67 31.69 29.01 o 0 6 4 683.72 705.17 35.93 o 1 6 4 29.90 33.03 25.31 o 2 6 4 455.00 462.39 22.66 o 3 6 4 2.10 -14.29 41.38 o 4 6 4 449.27 447.55 40.68 o 5 6 4 403.91 386.36 65.23 o 6 6 4 162.86 126.73 28.84 o 7 6 4 5.95 2.16 30.86 o 1 7 4 31.83 44.64 22.04 o 2 7 4 5.14 44.00 21.66 o 3 7 4 403.45 384.12 24.71 o 4 7 4 1.72 3.71 30.04 o 5 7 4 193.55 143.23 26.54 o 6 7 4 15.80 50.01 27.47 o 7 7 4 1.12 35.96 26.76 o 0 8 4 178.44 205.86 33.34 o 1 8 4 24.98 30.96 22.63 o 2 8 4 58.48 41.13 19.97 o 3 8 4 534.14 550.08 26.21 o 4 8 4 1.77 28.78 22.79 o 5 8 4 3.75 18.14 23.87 o 6 8 4 19.49 45.10 26.05 o 1 9 4 50.58 58.16 21.29 o 2 9 4 495.56 502.94 23.96 o 3 9 4 131.34 149.42 23.52 o 4 9 4 19.08 30.07 26.61 o 5 9 4 29.81 23.11 26.97 o 6 9 4 0.09 -7.47 26.33 o 0 10 4 379.01 422.21 30.65 o 1 10 4 362.47 364.70 20.53 o 2 10 4 340.91 314.36 21.79 o 3 10 4 25.51 39.17 21.68 o 4 10 4 44.77 39.56 26.40 o 5 10 4 0.36 2.64 24.16 o 1 11 4 92.16 114.81 19.48 o 2 11 4 56.56 67.67 21.06 o 3 11 4 11.09 4.28 21.70 o 4 11 4 252.52 274.52 26.77 o 0 12 4 0.39 7.92 22.18 o 1 12 4 25.69 45.80 20.46 o 2 12 4 104.74 91.58 19.89 o 3 12 4 63.80 66.40 23.81 o 1 13 4 44.64 60.59 20.40 o 1 1 5 884.50 808.64 46.09 o 2 1 5 189.16 159.87 37.19 o 3 1 5 95.37 87.86 45.69 o 4 1 5 464.81 524.20 42.60 o 5 1 5 64.32 31.02 38.43 o 6 1 5 54.05 59.53 32.44 o 7 1 5 265.64 243.16 30.59 o 8 1 5 0.55 19.95 28.10 o 0 2 5 3967.28 4167.23 323.00 o 1 2 5 3886.93 4036.44 147.85 o 2 2 5 3461.04 3597.23 70.56 o 3 2 5 232.75 210.81 45.66 o 4 2 5 16.69 11.43 44.73 o 5 2 5 736.79 685.12 37.56 o 6 2 5 45.48 54.23 29.86 o 7 2 5 371.94 344.61 30.05 o 8 2 5 36.27 55.16 29.01 o 1 3 5 653.79 686.00 37.32 o 2 3 5 134.23 174.28 40.01 o 3 3 5 310.44 291.35 41.10 o 4 3 5 30.26 23.96 37.49 o 5 3 5 13.71 19.77 32.65 o 6 3 5 109.77 123.67 40.45 o 7 3 5 292.72 273.10 38.86 o 8 3 5 81.94 65.99 26.69 o 0 4 5 254.50 242.33 45.62 o 1 4 5 297.62 378.64 32.14 o 2 4 5 170.56 256.38 35.00 o 3 4 5 214.46 193.33 39.90 o 4 4 5 42.81 74.36 36.00 o 5 4 5 25.57 43.24 34.98 o 6 4 5 277.91 319.37 32.85 o 7 4 5 3.35 19.99 25.54 o 8 4 5 34.09 55.48 25.36 o 1 5 5 484.95 461.58 28.39 o 2 5 5 970.75 1061.27 28.66 o 3 5 5 13.22 15.91 31.26 o 4 5 5 16.39 41.15 38.63 o 5 5 5 294.91 274.15 34.49 o 6 5 5 257.34 312.22 32.12 o 7 5 5 31.87 37.15 34.07 o 8 5 5 81.12 101.88 37.46 o 0 6 5 1913.50 2101.03 162.01 o 1 6 5 0.47 12.62 25.93 o 2 6 5 47.47 48.88 23.65 o 3 6 5 1229.33 1239.74 34.37 o 4 6 5 522.86 483.10 39.85 o 5 6 5 227.41 249.84 59.39 o 6 6 5 165.81 141.92 37.33 o 7 6 5 75.42 107.44 35.48 o 1 7 5 39.65 50.35 22.53 o 2 7 5 62.07 40.45 20.46 o 3 7 5 335.68 372.15 32.22 o 4 7 5 502.58 484.35 33.29 o 5 7 5 0.44 -7.03 28.84 o 6 7 5 7.54 -7.62 30.79 o 7 7 5 0.03 32.12 25.40 o 0 8 5 19.05 4.18 33.87 o 1 8 5 3.87 -11.96 21.68 o 2 8 5 331.27 342.43 20.37 o 3 8 5 0.02 19.94 21.62 o 4 8 5 5.60 24.29 23.60 o 5 8 5 21.27 2.92 23.43 o 6 8 5 18.39 32.42 24.37 o 1 9 5 31.75 80.25 21.15 o 2 9 5 644.47 636.30 21.17 o 3 9 5 31.64 36.90 23.07 o 4 9 5 45.96 58.94 26.31 o 5 9 5 0.13 -13.32 22.29 o 6 9 5 3.86 16.49 23.12 o 0 10 5 360.44 406.56 29.18 o 1 10 5 31.18 43.73 20.42 o 2 10 5 0.33 9.28 20.08 o 3 10 5 513.24 516.85 28.77 o 4 10 5 62.22 61.08 30.04 o 5 10 5 38.59 36.80 26.15 o 1 11 5 53.01 64.93 17.45 o 2 11 5 2.68 10.35 22.50 o 3 11 5 0.41 33.36 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