#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/51/2225115.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_2225115_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Yeap, Chin Sing' 'Chantrapromma, Suchada' _publ_section_title ; Redetermination and absolute configuration of atalaphylline ; _journal_coeditor_code SJ2714 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o252 _journal_page_last o253 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0838 _cell_length_b 15.0262 _cell_length_c 24.6412 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8516 _[local]_cod_data_source_file sj2714Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_o1_0m in P2(1)2(1)2(1) 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.70 _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+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 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 2 0 0 659.56 683.08 13.99 o 4 0 0 4.49 3.42 1.64 o 1 1 0 13.88 14.68 0.88 o 2 1 0 4.62 4.62 0.59 o 3 1 0 67.64 60.47 3.65 o 4 1 0 125.98 124.71 6.13 o 5 1 0 0.72 0.81 0.23 o 1 2 0 400.20 469.10 9.72 o 2 2 0 170.36 184.06 5.32 o 3 2 0 1787.08 1786.85 25.94 o 4 2 0 33.34 31.73 3.65 o 5 2 0 163.04 171.54 2.40 o 1 3 0 988.25 918.80 18.03 o 2 3 0 112.62 112.83 2.78 o 3 3 0 461.99 497.39 7.30 o 4 3 0 178.65 167.16 7.47 o 5 3 0 39.36 41.40 1.11 o 1 4 0 2306.44 2128.94 30.43 o 2 4 0 1231.36 1398.79 16.74 o 3 4 0 192.51 222.77 4.35 o 4 4 0 56.62 52.91 4.22 o 5 4 0 0.99 1.31 0.27 o 1 5 0 1729.93 1709.41 19.83 o 2 5 0 5730.33 5699.31 61.01 o 3 5 0 565.27 572.42 8.51 o 4 5 0 275.92 275.37 2.89 o 5 5 0 29.24 27.56 0.61 o 0 6 0 13.31 14.03 0.75 o 1 6 0 2713.37 2842.81 32.22 o 2 6 0 588.99 607.66 8.54 o 3 6 0 1.27 1.62 0.82 o 4 6 0 18.14 16.31 0.72 o 5 6 0 5.12 6.63 0.36 o 1 7 0 1804.24 2082.93 21.38 o 2 7 0 402.82 382.14 5.64 o 3 7 0 12.95 10.24 1.55 o 4 7 0 5.24 6.79 0.42 o 5 7 0 25.93 26.41 0.59 o 0 8 0 101.87 102.05 4.77 o 1 8 0 447.91 554.30 5.51 o 2 8 0 0.36 0.22 0.51 o 3 8 0 67.31 67.16 3.23 o 4 8 0 230.23 249.78 2.59 o 5 8 0 1.34 2.03 0.25 o 1 9 0 551.79 583.34 5.00 o 2 9 0 12.50 10.38 1.21 o 3 9 0 29.95 26.77 0.72 o 4 9 0 634.78 675.81 5.77 o 5 9 0 114.04 111.72 1.79 o 0 10 0 568.20 611.85 11.39 o 1 10 0 582.96 562.56 5.81 o 2 10 0 112.50 121.88 3.59 o 3 10 0 149.11 148.75 2.12 o 4 10 0 483.33 519.93 4.83 o 1 11 0 428.13 409.97 4.27 o 2 11 0 145.78 159.46 3.42 o 3 11 0 25.64 25.74 0.75 o 4 11 0 778.02 812.58 9.57 o 0 12 0 2.88 4.37 2.49 o 1 12 0 1100.61 1128.42 11.47 o 2 12 0 931.60 895.11 6.09 o 3 12 0 53.16 55.59 0.96 o 4 12 0 16.39 16.19 0.54 o 1 13 0 843.52 848.95 6.17 o 2 13 0 17.86 16.81 0.56 o 3 13 0 73.78 74.99 1.03 o 4 13 0 1.84 3.16 0.25 o 0 14 0 5.34 4.37 0.47 o 1 14 0 45.02 48.03 0.91 o 2 14 0 58.09 47.58 0.77 o 3 14 0 60.45 58.81 0.84 o 1 15 0 106.38 104.87 1.42 o 2 15 0 206.07 192.98 2.68 o 3 15 0 316.08 322.98 6.54 o 0 16 0 142.36 146.48 3.96 o 1 16 0 6.44 7.02 0.34 o 2 16 0 28.41 25.13 0.69 o 1 17 0 8.38 7.69 1.04 o 1 0 1 221.46 225.37 3.46 o 2 0 1 611.42 581.41 8.59 o 3 0 1 54.47 63.87 3.67 o 4 0 1 156.44 163.16 7.08 o 5 0 1 203.07 195.18 2.66 o -5 1 1 224.39 224.08 2.96 o -4 1 1 117.01 118.48 6.03 o -3 1 1 1299.98 1242.10 27.66 o -2 1 1 258.68 238.94 6.26 o -1 1 1 2529.16 2414.60 33.80 o 1 1 1 2517.13 2354.74 30.58 o 2 1 1 260.63 240.55 3.48 o 3 1 1 1299.38 1238.28 27.34 o 4 1 1 117.74 117.23 5.79 o 5 1 1 222.87 231.38 3.02 o -5 2 1 169.39 188.01 2.49 o -4 2 1 76.88 71.62 4.73 o -3 2 1 185.36 188.89 3.70 o -2 2 1 191.10 204.38 5.68 o -1 2 1 1061.42 1052.99 20.05 o 0 2 1 204.72 173.63 2.70 o 1 2 1 1058.47 1033.53 19.92 o 2 2 1 187.19 193.31 3.85 o 3 2 1 184.10 188.66 3.79 o 4 2 1 77.45 70.87 3.13 o 5 2 1 170.94 191.47 2.62 o -5 3 1 222.54 241.03 2.71 o -4 3 1 36.74 36.76 4.07 o -3 3 1 1092.72 1118.17 13.89 o -2 3 1 17.89 17.83 1.33 o -1 3 1 2689.03 2648.36 48.73 o 0 3 1 1375.72 1274.23 13.53 o 1 3 1 2671.93 2637.28 48.59 o 2 3 1 17.02 17.67 1.22 o 3 3 1 1094.87 1112.28 14.01 o 4 3 1 37.48 40.05 4.18 o 5 3 1 221.79 238.84 3.13 o -5 4 1 137.97 142.88 2.25 o -4 4 1 47.71 41.75 4.38 o -3 4 1 304.76 295.89 5.19 o -2 4 1 841.05 892.21 24.14 o -1 4 1 2238.79 2179.23 24.66 o 0 4 1 10.22 14.46 0.55 o 1 4 1 2239.37 2186.57 30.22 o 2 4 1 840.44 883.67 13.44 o 3 4 1 303.61 287.32 4.40 o 5 4 1 136.28 143.05 2.11 o -5 5 1 58.66 58.11 0.84 o -4 5 1 16.03 14.94 0.48 o -3 5 1 176.53 170.71 3.84 o -2 5 1 2011.10 2025.06 23.30 o -1 5 1 176.23 161.91 3.00 o 0 5 1 2176.10 2060.31 19.37 o 1 5 1 178.89 160.38 2.93 o 2 5 1 2012.72 2059.50 29.63 o 3 5 1 176.88 171.87 3.21 o 4 5 1 15.10 14.90 0.84 o 5 5 1 56.65 55.65 0.91 o -5 6 1 38.81 44.27 0.79 o -4 6 1 359.41 339.50 3.02 o -3 6 1 111.20 108.81 3.14 o -2 6 1 117.45 122.25 2.99 o -1 6 1 176.52 185.81 3.46 o 0 6 1 538.96 486.40 4.83 o 1 6 1 181.17 183.45 3.36 o 2 6 1 119.65 126.36 2.97 o 3 6 1 111.32 104.29 2.98 o 4 6 1 357.88 340.40 3.28 o 5 6 1 38.70 45.04 0.80 o -5 7 1 94.86 91.46 1.22 o -4 7 1 143.69 147.74 1.64 o -3 7 1 97.73 90.59 3.62 o -2 7 1 5.24 7.28 0.84 o -1 7 1 370.33 356.74 4.81 o 0 7 1 585.84 627.41 10.90 o 1 7 1 363.92 354.82 4.76 o 2 7 1 5.36 8.38 0.86 o 3 7 1 99.77 101.47 6.75 o 4 7 1 144.55 148.38 1.91 o 5 7 1 95.26 94.39 1.23 o -5 8 1 12.44 12.40 0.41 o -4 8 1 328.49 328.69 2.94 o -3 8 1 31.93 30.57 2.57 o -2 8 1 431.00 418.66 6.86 o -1 8 1 343.54 352.48 4.34 o 0 8 1 0.03 0.54 0.60 o 1 8 1 342.66 346.33 4.09 o 2 8 1 435.33 427.43 6.78 o 3 8 1 32.27 34.12 2.71 o 4 8 1 326.53 325.87 3.53 o 5 8 1 12.18 12.39 0.42 o -5 9 1 35.95 37.70 0.62 o -4 9 1 241.63 263.81 2.47 o -3 9 1 174.86 159.54 2.62 o -2 9 1 334.68 325.56 5.27 o -1 9 1 311.02 313.73 3.14 o 0 9 1 77.32 79.87 1.57 o 1 9 1 309.97 311.60 3.37 o 2 9 1 341.34 335.62 5.25 o 3 9 1 177.20 162.99 2.90 o 4 9 1 240.76 265.26 2.69 o 5 9 1 35.45 36.95 0.73 o -4 10 1 119.21 122.01 1.45 o -3 10 1 0.12 0.84 0.34 o -2 10 1 213.63 216.78 5.00 o -1 10 1 518.48 518.54 7.74 o 0 10 1 568.70 554.75 8.69 o 1 10 1 518.01 518.30 5.47 o 2 10 1 212.61 217.81 5.94 o 3 10 1 0.20 0.56 0.63 o 4 10 1 119.13 121.79 1.43 o -4 11 1 11.57 11.16 0.50 o -3 11 1 10.70 11.41 0.57 o -2 11 1 1181.10 1196.27 10.24 o -1 11 1 502.58 502.70 4.93 o 0 11 1 127.37 120.52 1.98 o 1 11 1 496.18 499.50 4.96 o 2 11 1 1177.87 1183.84 11.35 o 3 11 1 10.57 12.94 0.78 o 4 11 1 11.71 12.87 1.47 o -4 12 1 25.10 26.65 0.60 o -3 12 1 8.27 8.68 0.42 o -2 12 1 122.83 130.01 1.38 o -1 12 1 244.78 232.59 4.23 o 0 12 1 154.00 168.90 3.11 o 1 12 1 245.76 238.12 3.45 o 2 12 1 124.19 131.51 1.36 o 3 12 1 8.58 8.59 0.55 o 4 12 1 25.48 26.48 1.10 o -4 13 1 28.81 30.99 0.61 o -3 13 1 198.27 194.32 1.82 o -2 13 1 36.36 35.07 0.99 o -1 13 1 137.89 133.82 1.62 o 0 13 1 2.15 1.79 0.24 o 1 13 1 139.05 135.89 1.53 o 2 13 1 36.06 37.59 1.28 o 3 13 1 199.40 198.10 2.06 o 4 13 1 29.57 31.53 0.61 o -3 14 1 28.45 31.29 0.56 o -2 14 1 30.93 30.10 0.61 o -1 14 1 93.98 80.95 1.59 o 0 14 1 2.32 2.92 0.27 o 1 14 1 92.96 81.05 1.21 o 2 14 1 30.75 29.30 1.03 o 3 14 1 28.11 30.28 0.64 o -3 15 1 10.39 9.58 0.58 o -2 15 1 12.82 14.60 1.06 o -1 15 1 60.95 57.73 0.99 o 0 15 1 105.88 103.54 1.12 o 1 15 1 62.64 58.45 0.91 o 2 15 1 12.88 13.68 0.78 o 3 15 1 10.25 9.63 0.57 o -2 16 1 49.18 43.68 0.80 o -1 16 1 9.28 13.07 0.42 o 0 16 1 457.66 474.23 6.93 o 1 16 1 9.34 12.68 0.43 o 2 16 1 49.00 44.29 0.91 o -1 17 1 36.32 37.74 1.62 o 0 17 1 1.17 0.66 0.24 o 1 17 1 37.68 40.82 0.76 o 1 0 2 851.20 830.47 11.10 o 2 0 2 1671.41 1748.89 19.40 o 3 0 2 36.47 32.67 2.69 o 4 0 2 41.31 44.66 3.72 o 5 0 2 30.58 30.01 0.86 o -5 1 2 31.56 32.92 1.41 o -4 1 2 80.91 72.66 4.71 o -3 1 2 1642.56 1590.61 34.38 o -2 1 2 63.09 71.59 2.06 o -1 1 2 1541.44 1535.83 19.68 o 1 1 2 1533.69 1502.37 16.02 o 2 1 2 63.76 71.93 1.59 o 3 1 2 1644.31 1585.96 34.07 o 4 1 2 80.48 71.11 4.56 o 5 1 2 31.62 33.60 0.92 o -5 2 2 366.29 380.02 7.64 o -4 2 2 376.47 368.03 12.06 o -3 2 2 587.91 630.65 8.58 o -2 2 2 338.47 297.14 12.24 o -1 2 2 2983.05 3010.42 53.40 o 0 2 2 395.96 401.30 4.46 o 1 2 2 2978.56 2867.78 37.30 o 2 2 2 335.57 300.40 5.30 o 3 2 2 590.92 612.81 8.70 o 4 2 2 379.11 366.78 11.24 o 5 2 2 367.74 387.72 4.63 o -5 3 2 409.68 414.63 4.91 o -4 3 2 113.87 123.49 6.35 o -3 3 2 55.52 48.60 1.85 o -2 3 2 1482.00 1550.17 22.32 o -1 3 2 354.27 356.73 8.07 o 0 3 2 495.15 504.02 5.65 o 1 3 2 355.22 355.34 5.21 o 2 3 2 1488.16 1592.17 22.10 o 3 3 2 55.46 49.22 1.84 o 4 3 2 112.61 116.86 4.08 o 5 3 2 410.29 419.18 4.95 o -5 4 2 33.98 35.61 1.06 o -4 4 2 33.88 37.20 4.12 o -3 4 2 306.68 336.40 5.75 o -2 4 2 2631.10 2772.70 31.61 o -1 4 2 1753.26 1717.96 19.72 o 0 4 2 1467.41 1387.64 14.85 o 1 4 2 1755.38 1717.01 26.94 o 2 4 2 2637.73 2787.05 38.00 o 3 4 2 308.22 340.60 4.90 o 4 4 2 32.94 36.50 0.97 o 5 4 2 34.47 37.45 0.94 o -5 5 2 40.21 42.62 1.01 o -4 5 2 81.10 83.93 1.16 o -3 5 2 249.17 253.25 5.01 o -2 5 2 165.73 174.40 3.57 o -1 5 2 466.25 461.43 6.40 o 0 5 2 95.46 91.60 1.47 o 1 5 2 461.20 453.27 5.42 o 2 5 2 165.18 172.66 4.43 o 3 5 2 246.38 251.30 4.22 o 4 5 2 81.32 84.56 1.52 o 5 5 2 39.73 42.43 0.98 o -5 6 2 28.53 27.01 0.57 o -4 6 2 161.38 154.96 1.68 o -3 6 2 48.72 52.44 1.84 o -2 6 2 282.74 310.66 5.28 o -1 6 2 726.25 691.60 10.93 o 0 6 2 715.27 774.49 7.22 o 1 6 2 719.09 672.27 8.87 o 2 6 2 284.23 309.29 6.13 o 3 6 2 49.44 49.69 1.69 o 4 6 2 161.26 154.54 1.90 o 5 6 2 28.33 27.99 0.61 o -5 7 2 18.57 18.89 0.66 o -4 7 2 38.55 38.56 0.76 o -3 7 2 4.88 6.18 1.75 o -2 7 2 117.63 107.82 2.24 o -1 7 2 2463.77 2555.16 22.30 o 0 7 2 413.07 470.76 6.57 o 1 7 2 2470.13 2570.73 24.95 o 2 7 2 118.94 103.78 2.71 o 3 7 2 5.41 5.09 1.18 o 4 7 2 38.69 39.14 0.85 o 5 7 2 19.29 20.16 0.51 o -5 8 2 52.21 48.33 1.06 o -4 8 2 15.16 14.40 0.56 o -3 8 2 49.93 44.66 5.28 o -2 8 2 43.12 48.42 1.42 o -1 8 2 2151.28 2268.55 19.98 o 0 8 2 360.38 351.68 9.73 o 1 8 2 2150.43 2231.72 19.94 o 2 8 2 44.34 48.67 1.92 o 3 8 2 50.33 50.60 2.84 o 4 8 2 15.04 13.65 0.54 o 5 8 2 53.24 49.52 0.79 o -5 9 2 18.48 18.61 0.46 o -4 9 2 528.05 524.17 4.26 o -3 9 2 342.20 327.90 2.98 o -2 9 2 356.85 361.17 4.55 o -1 9 2 302.43 288.31 3.19 o 0 9 2 132.93 113.05 2.90 o 1 9 2 303.29 295.74 4.06 o 2 9 2 356.49 357.99 6.24 o 3 9 2 342.15 333.53 4.23 o 4 9 2 524.27 522.49 4.64 o 5 9 2 19.00 18.86 0.43 o -4 10 2 643.13 687.84 5.62 o -3 10 2 102.75 104.45 1.51 o -2 10 2 746.02 724.47 11.06 o -1 10 2 125.17 122.54 2.40 o 0 10 2 276.48 264.65 3.27 o 1 10 2 125.16 126.02 1.93 o 2 10 2 745.46 721.37 13.17 o 3 10 2 103.52 105.88 1.67 o 4 10 2 642.58 690.17 6.25 o -4 11 2 221.77 228.26 2.08 o -3 11 2 130.33 126.75 1.69 o -2 11 2 1117.79 1082.05 9.39 o -1 11 2 340.77 335.98 3.91 o 0 11 2 134.03 113.68 1.69 o 1 11 2 336.75 332.62 4.09 o 2 11 2 1120.09 1070.57 8.85 o 3 11 2 129.79 127.17 1.87 o 4 11 2 222.80 231.11 2.91 o -4 12 2 111.31 116.90 1.49 o -3 12 2 21.18 19.92 0.72 o -2 12 2 69.54 74.41 1.13 o -1 12 2 603.27 608.24 8.16 o 0 12 2 3.06 3.78 0.60 o 1 12 2 606.09 610.01 6.32 o 2 12 2 70.05 74.25 0.96 o 3 12 2 21.21 20.77 0.94 o 4 12 2 110.52 112.45 2.01 o -4 13 2 2.88 3.61 0.25 o -3 13 2 17.36 18.86 0.56 o -2 13 2 114.60 116.79 1.28 o -1 13 2 1395.49 1347.22 9.29 o 0 13 2 20.80 19.75 0.90 o 1 13 2 1396.47 1345.61 9.31 o 2 13 2 114.44 115.59 1.34 o 3 13 2 17.30 18.36 0.54 o 4 13 2 2.61 3.46 0.25 o -3 14 2 55.16 59.74 0.85 o -2 14 2 34.13 30.64 0.67 o -1 14 2 15.84 15.41 0.61 o 0 14 2 85.65 86.66 1.08 o 1 14 2 15.41 14.57 0.58 o 2 14 2 32.95 28.76 0.63 o 3 14 2 54.77 57.69 0.91 o -3 15 2 12.50 12.79 0.52 o -2 15 2 322.31 302.00 3.79 o -1 15 2 65.86 69.75 1.12 o 0 15 2 84.50 79.57 0.95 o 1 15 2 67.76 70.73 1.57 o 2 15 2 321.28 302.89 4.59 o 3 15 2 12.51 12.73 0.62 o -2 16 2 10.45 8.81 0.94 o -1 16 2 47.46 47.49 0.86 o 0 16 2 14.07 14.47 0.73 o 1 16 2 46.98 47.51 1.03 o 2 16 2 10.38 9.17 0.57 o -1 17 2 10.33 13.50 1.01 o 0 17 2 68.67 70.40 1.12 o 1 17 2 10.14 12.19 0.51 o 1 0 3 3671.62 3718.86 38.66 o 2 0 3 1278.90 1287.14 12.57 o 3 0 3 223.83 209.24 7.37 o 4 0 3 37.10 44.01 3.74 o 5 0 3 22.51 25.33 0.80 o -5 1 3 228.89 231.85 4.34 o -4 1 3 45.66 39.69 4.10 o -3 1 3 292.83 261.60 5.54 o -2 1 3 1248.54 1298.73 26.00 o -1 1 3 5265.61 5346.05 96.28 o 0 1 3 2290.03 1963.61 25.03 o 2 1 3 1242.55 1290.07 14.70 o 3 1 3 295.60 270.95 8.56 o 4 1 3 45.27 45.01 3.69 o 5 1 3 227.47 235.25 4.93 o -5 2 3 641.69 647.64 7.31 o -4 2 3 34.95 30.89 3.68 o -3 2 3 336.00 346.43 4.81 o -2 2 3 182.33 222.14 6.03 o 0 2 3 1647.04 1486.56 19.16 o 2 2 3 185.33 226.25 4.32 o 3 2 3 335.41 347.27 6.75 o 4 2 3 34.77 33.89 3.51 o 5 2 3 642.67 657.80 9.11 o -5 3 3 163.20 178.12 3.52 o -4 3 3 7.07 7.21 2.10 o -3 3 3 952.87 1040.69 11.36 o -2 3 3 1218.70 1303.23 15.68 o -1 3 3 3457.66 3324.87 31.61 o 0 3 3 52.37 46.29 2.84 o 1 3 3 3456.80 3380.73 35.83 o 2 3 3 1225.00 1322.70 18.81 o 3 3 3 948.70 1029.42 14.64 o 4 3 3 7.22 7.20 1.98 o 5 3 3 160.62 177.12 2.53 o -5 4 3 33.06 31.27 1.32 o -4 4 3 144.83 140.59 1.92 o -3 4 3 287.07 319.97 4.76 o -2 4 3 654.47 706.37 9.43 o -1 4 3 1079.72 1090.34 11.14 o 0 4 3 301.44 294.95 3.27 o 1 4 3 1070.28 1089.58 10.85 o 2 4 3 656.86 711.63 11.15 o 3 4 3 284.95 300.94 4.57 o 4 4 3 144.29 142.27 2.10 o 5 4 3 32.62 31.34 0.88 o -5 5 3 8.52 9.52 0.71 o -4 5 3 26.41 25.37 0.78 o -3 5 3 105.64 113.69 2.66 o -2 5 3 355.62 357.70 4.92 o -1 5 3 432.29 430.92 5.24 o 0 5 3 1048.05 993.89 8.91 o 1 5 3 435.00 436.04 5.19 o 2 5 3 358.47 363.51 5.48 o 3 5 3 104.70 113.74 2.54 o 4 5 3 26.50 24.23 0.79 o 5 5 3 8.62 10.01 0.54 o -5 6 3 12.69 13.34 0.53 o -4 6 3 3.46 3.74 0.32 o -3 6 3 301.89 307.55 5.30 o -2 6 3 191.36 200.55 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