#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228442.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228442_Fobs loop_ _publ_author_name 'Paton, Andrew S.' 'Morse, Graham E.' 'Maka, Jozef F.' 'Lough, Alan J.' 'Bender, Timothy P.' _publ_section_title ; (Dodecafluorosubphthalocyaninato)(4-methylphenolato)boron(III) ; _journal_coeditor_code JJ2067 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3059 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.663 _cell_angle_gamma 90.000 _cell_length_a 14.6522 _cell_length_b 10.5510 _cell_length_c 18.0010 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file jj2067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k1030 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.01 _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+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 6139.45 5623.23 132.06 o 4 0 0 23082.03 21117.63 484.81 o 6 0 0 10065.53 10828.57 221.19 o 8 0 0 10626.12 12453.65 252.03 o 10 0 0 712.29 810.60 26.07 o 12 0 0 885.72 851.02 52.14 o 14 0 0 275.06 268.76 50.44 o 16 0 0 4.69 -3.73 17.10 o 18 0 0 26.34 30.53 33.95 o 2 1 0 3276.08 2992.58 62.74 o 3 1 0 29.48 24.01 2.82 o 4 1 0 2586.74 2343.95 36.32 o 5 1 0 12.05 10.99 3.16 o 6 1 0 5.92 -3.53 3.53 o 7 1 0 2964.17 2964.87 53.60 o 8 1 0 1897.10 2291.27 66.99 o 9 1 0 4.45 0.01 5.80 o 10 1 0 79.60 58.27 7.24 o 11 1 0 885.39 901.03 22.56 o 12 1 0 1433.00 1599.49 50.98 o 13 1 0 218.98 206.46 13.49 o 14 1 0 557.50 747.42 25.72 o 15 1 0 515.84 603.16 55.94 o 16 1 0 3.82 -7.91 13.93 o 17 1 0 38.36 28.91 17.75 o 18 1 0 7.14 -26.50 26.50 o 0 2 0 1929.11 1743.11 59.03 o 1 2 0 2156.88 2163.61 40.15 o 2 2 0 22149.00 21491.65 498.07 o 3 2 0 10624.53 10088.97 171.74 o 4 2 0 258.81 219.35 6.91 o 5 2 0 85.16 62.19 8.31 o 6 2 0 3326.72 3689.73 76.09 o 7 2 0 708.63 737.01 19.61 o 8 2 0 788.37 830.34 21.37 o 9 2 0 491.37 459.78 31.90 o 10 2 0 0.83 10.69 7.19 o 11 2 0 10.24 11.86 8.45 o 12 2 0 363.04 390.68 24.67 o 13 2 0 74.86 77.50 13.54 o 14 2 0 105.40 73.30 12.49 o 15 2 0 84.49 90.58 31.33 o 16 2 0 17.83 -3.68 19.11 o 17 2 0 0.20 20.53 16.08 o 18 2 0 0.09 11.74 27.88 o 1 3 0 2170.38 2070.18 39.86 o 2 3 0 2507.87 2666.32 52.75 o 3 3 0 12.57 9.65 3.87 o 4 3 0 3674.00 3647.58 71.46 o 5 3 0 726.31 625.95 31.80 o 6 3 0 3793.92 4025.74 68.18 o 7 3 0 343.15 397.39 11.08 o 8 3 0 1862.15 2050.33 37.72 o 9 3 0 1025.24 1137.58 26.72 o 10 3 0 83.29 78.64 9.11 o 11 3 0 43.24 5.57 9.62 o 12 3 0 652.26 653.50 61.61 o 13 3 0 201.81 172.69 17.28 o 14 3 0 3.46 -1.97 11.24 o 15 3 0 12.71 50.11 23.74 o 16 3 0 96.57 153.57 28.14 o 17 3 0 61.95 67.63 27.01 o 18 3 0 29.68 44.84 44.84 o 0 4 0 9804.49 10484.07 253.34 o 1 4 0 41620.23 44442.93 1462.09 o 2 4 0 269.75 200.33 19.14 o 3 4 0 4872.98 5219.89 94.50 o 4 4 0 877.93 764.87 21.63 o 5 4 0 1335.62 1520.80 33.59 o 6 4 0 0.01 10.62 5.03 o 7 4 0 34.28 34.58 5.93 o 8 4 0 14.45 7.75 5.48 o 9 4 0 176.35 167.62 9.51 o 10 4 0 13.01 16.92 6.64 o 11 4 0 34.33 15.45 10.27 o 12 4 0 70.82 38.68 11.35 o 13 4 0 0.62 5.94 10.89 o 15 4 0 0.19 4.19 23.43 o 16 4 0 11.41 35.87 26.58 o 17 4 0 211.56 222.54 36.46 o 1 5 0 547.10 591.19 16.43 o 2 5 0 2224.10 2198.20 47.04 o 3 5 0 3563.17 3854.63 100.63 o 4 5 0 1447.05 1518.23 41.08 o 5 5 0 2049.83 2199.16 61.26 o 6 5 0 551.85 520.17 20.11 o 7 5 0 286.81 258.87 10.42 o 8 5 0 1045.81 1061.96 31.46 o 9 5 0 186.64 171.50 9.99 o 10 5 0 332.80 292.25 19.62 o 11 5 0 92.81 102.41 14.79 o 12 5 0 47.29 21.53 9.71 o 13 5 0 13.88 17.36 9.77 o 14 5 0 124.30 175.40 42.38 o 15 5 0 10.04 3.52 36.30 o 16 5 0 138.20 146.89 47.83 o 17 5 0 162.54 172.62 51.03 o 0 6 0 27879.41 31380.27 1061.88 o 1 6 0 4336.82 4383.94 85.20 o 2 6 0 5790.51 6529.97 123.57 o 3 6 0 1884.09 2123.56 46.84 o 4 6 0 732.37 740.06 27.95 o 5 6 0 226.26 261.70 13.21 o 6 6 0 1.54 5.24 8.38 o 7 6 0 22.83 17.89 9.06 o 8 6 0 110.92 126.51 16.30 o 9 6 0 150.94 144.83 10.82 o 10 6 0 46.46 58.53 9.37 o 11 6 0 50.39 47.12 9.17 o 12 6 0 17.21 21.46 9.38 o 13 6 0 4.08 19.47 13.94 o 14 6 0 4.06 15.48 28.50 o 15 6 0 67.55 67.25 43.66 o 16 6 0 11.97 37.58 32.88 o 1 7 0 3185.40 3547.35 77.05 o 2 7 0 614.65 614.62 21.77 o 3 7 0 176.03 180.84 14.24 o 4 7 0 126.83 128.00 11.96 o 5 7 0 633.42 670.04 23.19 o 6 7 0 500.35 521.22 20.34 o 7 7 0 149.47 113.72 19.41 o 8 7 0 771.50 825.41 40.26 o 9 7 0 1363.32 1450.01 63.04 o 10 7 0 145.61 141.48 12.52 o 11 7 0 88.99 100.78 16.65 o 12 7 0 5.36 10.62 13.45 o 13 7 0 10.82 20.50 32.45 o 14 7 0 40.88 27.54 44.30 o 15 7 0 240.59 341.40 52.42 o 16 7 0 50.99 23.70 50.81 o 0 8 0 51.90 58.42 16.87 o 1 8 0 323.71 308.58 17.24 o 2 8 0 322.95 290.88 15.40 o 3 8 0 1723.03 2019.60 52.08 o 4 8 0 757.46 821.24 31.50 o 5 8 0 66.47 47.85 13.28 o 6 8 0 774.17 870.89 57.77 o 7 8 0 62.67 38.62 17.80 o 8 8 0 75.47 85.72 12.91 o 9 8 0 83.61 74.25 12.01 o 10 8 0 5.32 -12.31 12.33 o 11 8 0 8.83 23.50 12.55 o 12 8 0 37.40 69.39 31.71 o 13 8 0 63.78 14.52 33.95 o 14 8 0 82.49 16.87 49.43 o 1 9 0 1348.45 1502.34 43.52 o 2 9 0 111.20 128.35 13.12 o 3 9 0 25.49 44.10 21.57 o 4 9 0 52.41 69.75 13.79 o 5 9 0 354.72 384.96 22.83 o 6 9 0 1844.35 2022.81 62.22 o 7 9 0 1690.22 2037.29 60.46 o 8 9 0 97.23 92.61 28.24 o 9 9 0 38.26 14.61 15.01 o 10 9 0 30.75 20.23 14.64 o 11 9 0 24.71 52.95 35.66 o 12 9 0 88.33 154.37 41.63 o 13 9 0 20.04 49.96 38.96 o 14 9 0 66.51 78.78 38.75 o 0 10 0 1721.41 1810.77 77.68 o 1 10 0 1524.19 1682.62 57.90 o 2 10 0 223.46 236.64 21.40 o 3 10 0 59.87 55.86 15.34 o 4 10 0 57.11 42.16 19.30 o 5 10 0 497.86 548.61 32.46 o 6 10 0 29.59 20.33 31.60 o 7 10 0 533.40 530.95 35.42 o 8 10 0 7.64 -11.89 23.24 o 9 10 0 171.48 159.76 29.28 o 10 10 0 1.40 7.00 23.65 o 11 10 0 2.17 72.91 51.99 o 12 10 0 0.49 -50.49 50.49 o 1 11 0 93.66 52.53 34.27 o 2 11 0 0.88 -12.02 26.80 o 3 11 0 7.33 -8.54 40.67 o 4 11 0 29.24 8.96 20.57 o 5 11 0 180.28 180.93 26.15 o 6 11 0 207.44 212.57 27.28 o 7 11 0 44.01 47.75 22.85 o 8 11 0 29.03 60.91 25.42 o 9 11 0 109.68 88.71 39.93 o 10 11 0 3.63 -41.10 41.10 o 0 12 0 173.71 205.50 51.35 o 1 12 0 28.74 45.30 24.55 o 2 12 0 118.84 85.81 27.43 o 3 12 0 4.68 -22.65 29.29 o 4 12 0 129.13 79.46 28.84 o 5 12 0 0.81 8.21 47.83 o 6 12 0 14.42 11.06 29.32 o 7 12 0 15.90 -6.30 42.70 o 8 12 0 13.47 42.59 62.66 o 1 13 0 0.24 10.12 34.35 o 2 13 0 72.42 123.95 30.92 o 3 13 0 5.72 37.02 34.54 o 4 13 0 27.13 55.72 37.90 o 5 13 0 19.40 67.75 33.04 o -17 0 1 89.08 47.18 25.30 o -15 0 1 243.90 271.29 25.07 o -13 0 1 104.55 117.62 20.18 o -11 0 1 42.53 53.18 10.85 o -9 0 1 4324.92 4791.57 111.30 o -7 0 1 5009.74 5071.48 107.37 o -5 0 1 4191.61 3916.59 83.52 o -3 0 1 7625.10 7228.68 144.45 o 3 0 1 8845.26 8119.12 192.59 o 5 0 1 2965.97 3047.69 79.43 o 7 0 1 4363.70 4553.58 120.27 o 9 0 1 1392.80 1476.10 50.75 o 11 0 1 2178.39 2333.58 71.11 o 13 0 1 742.67 778.89 55.60 o 15 0 1 193.55 236.00 36.03 o 17 0 1 13.76 7.76 17.48 o -18 1 1 26.41 56.88 16.97 o -17 1 1 17.23 -2.25 18.11 o -16 1 1 31.44 68.90 20.64 o -15 1 1 36.94 31.39 17.31 o -14 1 1 580.27 612.52 44.35 o -13 1 1 1654.25 1789.17 86.92 o -12 1 1 19.52 20.00 8.40 o -11 1 1 410.53 415.49 23.46 o -10 1 1 228.63 276.20 18.34 o -9 1 1 306.90 351.33 14.28 o -8 1 1 89.32 138.67 7.79 o -7 1 1 60.93 50.91 5.48 o -6 1 1 4729.58 4824.68 78.57 o -5 1 1 1370.80 1399.54 25.95 o -4 1 1 416.48 418.00 9.88 o -3 1 1 210.40 197.11 5.86 o -2 1 1 22655.64 20545.26 381.77 o -1 1 1 4432.80 4278.96 73.84 o 1 1 1 10337.23 9911.46 233.00 o 2 1 1 25392.14 24163.22 458.49 o 3 1 1 394.53 393.02 9.84 o 4 1 1 1553.47 1458.56 23.84 o 5 1 1 1505.42 1565.73 28.14 o 6 1 1 9701.19 9764.12 150.84 o 7 1 1 460.75 477.86 19.82 o 8 1 1 4281.37 4907.07 101.81 o 9 1 1 296.31 274.14 9.89 o 10 1 1 934.65 902.78 25.98 o 11 1 1 1289.43 1355.16 38.76 o 12 1 1 557.40 604.18 29.06 o 13 1 1 2537.61 2749.43 73.58 o 14 1 1 685.05 673.32 38.81 o 15 1 1 8.04 20.42 17.43 o 16 1 1 277.35 284.45 21.51 o 17 1 1 0.13 22.79 19.09 o 18 1 1 0.10 30.92 45.48 o -18 2 1 0.39 4.85 23.11 o -17 2 1 48.47 74.50 23.07 o -16 2 1 87.91 71.59 18.11 o -15 2 1 215.57 248.61 60.10 o -14 2 1 23.80 18.51 12.12 o -13 2 1 4.43 3.21 9.39 o -12 2 1 1.72 1.07 9.03 o -11 2 1 1108.32 1263.13 41.29 o -10 2 1 135.11 133.58 12.88 o -9 2 1 60.65 58.81 7.33 o -8 2 1 13.05 2.88 4.98 o -7 2 1 1598.70 1707.56 41.17 o -6 2 1 451.82 452.15 19.37 o -5 2 1 3150.64 2972.33 56.15 o -4 2 1 152.02 116.68 7.12 o -3 2 1 299.88 312.05 8.98 o -2 2 1 6301.28 5985.77 102.92 o -1 2 1 8807.07 8420.94 141.88 o 0 2 1 7767.86 7758.41 132.97 o 1 2 1 9138.04 8915.44 133.26 o 2 2 1 19400.96 19767.62 420.76 o 3 2 1 8379.44 8110.39 154.29 o 4 2 1 6382.01 6200.48 111.29 o 5 2 1 507.99 556.45 21.84 o 6 2 1 501.47 470.05 13.21 o 7 2 1 1416.95 1383.44 27.68 o 8 2 1 84.78 110.92 6.38 o 9 2 1 2477.29 2757.73 72.33 o 10 2 1 97.42 99.04 7.68 o 11 2 1 416.19 403.78 26.96 o 12 2 1 254.07 228.52 26.41 o 13 2 1 89.18 59.95 18.73 o 14 2 1 127.16 116.67 14.58 o 15 2 1 0.15 25.51 21.06 o 16 2 1 1.46 7.19 15.07 o 17 2 1 49.45 117.22 42.59 o 18 2 1 20.99 8.56 30.48 o -18 3 1 0.71 65.48 30.08 o -17 3 1 253.51 288.84 30.88 o -16 3 1 219.55 232.29 19.59 o -15 3 1 277.30 282.57 22.57 o -14 3 1 172.61 174.51 36.58 o -13 3 1 188.19 164.08 14.36 o -12 3 1 603.98 586.69 37.09 o -11 3 1 270.74 348.15 31.29 o -10 3 1 97.50 89.03 8.97 o -9 3 1 2847.55 3213.20 63.56 o -8 3 1 374.44 429.44 18.70 o -7 3 1 132.73 130.01 14.51 o -6 3 1 139.58 99.77 7.59 o -5 3 1 61.95 55.87 5.80 o -4 3 1 5167.81 5221.26 119.63 o -3 3 1 760.69 761.76 19.07 o -2 3 1 5318.00 5356.53 95.06 o 0 3 1 26068.97 26144.27 496.20 o 2 3 1 431.26 434.45 11.95 o 3 3 1 40.38 54.04 6.26 o 4 3 1 894.03 836.32 19.07 o 5 3 1 82.56 63.14 5.70 o 6 3 1 2423.39 2606.30 59.17 o 7 3 1 2514.41 2692.76 52.96 o 8 3 1 595.07 640.37 21.42 o 9 3 1 958.18 1040.61 36.43 o 10 3 1 22.61 18.73 9.23 o 11 3 1 0.11 -0.18 6.69 o 12 3 1 650.97 644.45 39.52 o 13 3 1 12.84 10.53 19.60 o 14 3 1 18.48 16.65 14.16 o 15 3 1 0.86 -6.54 10.78 o 16 3 1 149.69 172.73 39.07 o 17 3 1 43.31 15.10 21.94 o 18 3 1 10.23 26.93 23.32 o -18 4 1 0.89 -19.03 19.03 o -17 4 1 0.01 -21.78 21.78 o -16 4 1 0.01 -6.12 31.12 o -15 4 1 85.49 94.22 17.89 o -14 4 1 335.28 347.62 58.24 o -13 4 1 220.98 236.83 27.39 o -12 4 1 36.52 19.59 9.73 o -11 4 1 118.50 96.39 12.18 o -10 4 1 325.21 324.83 14.18 o -9 4 1 139.68 149.21 13.51 o -8 4 1 910.92 906.17 22.01 o -7 4 1 225.61 203.96 9.35 o -6 4 1 20.14 18.75 6.19 o -5 4 1 867.63 727.25 21.65 o -4 4 1 2733.92 2732.60 54.54 o -3 4 1 141.08 130.40 8.89 o -2 4 1 2966.55 2969.55 58.32 o -1 4 1 7874.25 7976.54 142.97 o 0 4 1 467.91 469.39 13.43 o 1 4 1 2961.37 2873.61 54.62 o 2 4 1 53.06 29.15 4.99 o 3 4 1 292.21 342.69 10.81 o 4 4 1 300.83 252.17 8.87 o 5 4 1 199.85 196.99 11.13 o 6 4 1 146.20 187.40 7.61 o 7 4 1 28.74 18.91 5.11 o 8 4 1 2589.41 2874.08 53.31 o 9 4 1 856.84 940.75 30.85 o 10 4 1 481.73 517.88 33.75 o 11 4 1 37.44 39.19 11.20 o 12 4 1 407.61 420.79 21.26 o 13 4 1 21.88 23.11 9.68 o 14 4 1 99.34 123.52 15.54 o 15 4 1 6.66 15.74 12.75 o 16 4 1 32.91 -11.53 24.13 o 17 4 1 6.11 2.56 22.00 o -17 5 1 203.67 245.75 58.50 o -16 5 1 137.31 149.35 48.25 o -15 5 1 71.05 118.48 21.94 o -14 5 1 38.18 52.93 22.79 o -13 5 1 255.77 249.33 51.57 o -12 5 1 2.86 3.70 15.45 o -11 5 1 0.13 5.04 8.77 o -10 5 1 609.48 627.95 46.91 o -9 5 1 16.53 19.87 7.48 o -8 5 1 86.72 85.92 10.91 o -7 5 1 225.09 179.64 11.05 o -6 5 1 937.86 971.11 34.09 o -5 5 1 26.27 8.99 5.94 o -4 5 1 159.35 145.50 10.60 o -3 5 1 67.75 56.99 9.22 o -2 5 1 113.17 123.35 8.53 o -1 5 1 7413.93 7828.42 160.63 o 0 5 1 824.05 813.98 20.66 o 1 5 1 1950.17 1875.02 38.97 o 2 5 1 523.54 515.82 15.06 o 3 5 1 1361.13 1486.74 43.78 o 4 5 1 1723.83 1555.78 34.85 o 5 5 1 112.83 65.39 9.32 o 6 5 1 983.23 987.44 49.20 o 7 5 1 663.94 732.46 21.92 o 8 5 1 121.42 152.69 17.12 o 9 5 1 419.68 455.03 27.95 o 10 5 1 763.22 803.10 37.33 o 11 5 1 21.93 3.99 7.70 o 12 5 1 9.72 0.38 7.69 o 13 5 1 1.15 -8.33 10.68 o 14 5 1 70.91 64.05 12.60 o 15 5 1 45.66 41.95 27.97 o 16 5 1 33.70 -40.46 40.46 o 17 5 1 6.52 -26.47 43.66 o -17 6 1 54.81 34.16 37.68 o -16 6 1 320.44 356.45 52.20 o -15 6 1 252.50 236.78 54.76 o -14 6 1 24.92 -5.00 29.41 o -13 6 1 89.74 132.54 18.95 o -12 6 1 37.53 28.52 10.87 o -11 6 1 109.34 88.93 11.98 o -10 6 1 3.40 -0.50 9.04 o -9 6 1 14.44 10.75 7.66 o -8 6 1 250.22 300.76 16.16 o -7 6 1 1545.02 1852.39 51.39 o -6 6 1 34.10 3.43 8.23 o -5 6 1 429.15 514.90 23.38 o -4 6 1 16.42 8.02 10.74 o -3 6 1 1364.08 1425.51 34.33 o -2 6 1 413.22 375.07 14.46 o -1 6 1 2768.77 2948.52 60.42 o 0 6 1 552.58 535.80 17.34 o 1 6 1 2214.08 2569.20 55.48 o 2 6 1 85.97 53.33 9.60 o 3 6 1 2832.64 3361.18 61.45 o 4 6 1 1108.32 1208.84 29.38 o 5 6 1 25.09 29.97 8.82 o 6 6 1 179.64 188.00 10.93 o 7 6 1 1029.20 1092.11 53.71 o 8 6 1 1136.67 1187.41 28.84 o 9 6 1 168.13 149.45 13.91 o 10 6 1 20.00 15.70 6.75 o 11 6 1 312.45 328.26 21.52 o 12 6 1 0.10 -1.17 23.91 o 13 6 1 183.47 143.80 41.63 o 14 6 1 90.17 99.17 33.09 o 15 6 1 16.77 -9.39 39.93 o 16 6 1 122.98 174.76 40.78 o -16 7 1 143.33 150.31 47.72 o -14 7 1 177.24 183.08 39.82 o -13 7 1 9.27 39.61 15.54 o -12 7 1 50.34 55.22 32.88 o -11 7 1 8.50 -11.39 11.39 o -10 7 1 445.97 491.60 22.77 o -9 7 1 1119.23 1257.38 69.00 o -8 7 1 312.74 342.39 22.68 o -7 7 1 33.69 38.81 11.17 o -6 7 1 50.70 54.74 7.91 o -5 7 1 96.79 91.71 9.82 o -4 7 1 1670.03 1921.68 49.65 o -3 7 1 13.57 -3.29 8.62 o -2 7 1 72.35 79.22 9.15 o -1 7 1 156.11 162.92 12.28 o 0 7 1 8397.58 9533.08 212.41 o 1 7 1 15.33 39.18 16.17 o 2 7 1 1448.33 1663.08 42.47 o 3 7 1 263.35 266.08 13.51 o 4 7 1 1.04 27.25 10.27 o 5 7 1 309.20 281.79 13.48 o 6 7 1 1057.80 1226.39 43.59 o 7 7 1 289.05 326.92 14.47 o 8 7 1 156.82 141.46 18.38 o 9 7 1 366.88 347.10 15.80 o 10 7 1 340.19 403.32 21.59 o 11 7 1 96.50 103.55 8.97 o 12 7 1 145.25 132.48 32.56 o 13 7 1 42.72 33.52 27.54 o 14 7 1 67.11 111.77 47.61 o 15 7 1 63.84 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