#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214276.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_2214276_Fobs loop_ _publ_author_name 'Kotera, Mai' 'Suzuki, Takayoshi' _publ_section_title ; Dibromido(\h^5^-pentamethylcyclopentadienyl)(5-phenyldibenzophosphole-\kP)iridium(III) dichloromethane solvate ; _journal_coeditor_code IS2170 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1818 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.746 _cell_angle_gamma 90.000 _cell_length_a 11.0793 _cell_length_b 23.3836 _cell_length_c 12.8133 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file is2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title Cp*IrBr2(5-Phphosphole).CH2Cl2 _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.38 _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, -z' '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 2 0 0 8037.23 14906.84 471.42 o 4 0 0 68697.79 64680.06 3046.91 o 6 0 0 6388.44 9363.55 341.45 o 8 0 0 872.14 773.31 44.03 o 10 0 0 10560.16 9862.88 394.24 o 12 0 0 8027.18 8462.33 618.48 o 2 1 0 34247.63 41837.17 946.47 o 3 1 0 6210.35 5474.31 130.01 o 4 1 0 27485.52 27099.97 607.22 o 5 1 0 10654.21 12239.31 274.10 o 6 1 0 3458.95 3724.51 154.67 o 7 1 0 10802.87 11352.41 457.77 o 8 1 0 15526.12 15164.87 312.43 o 9 1 0 3160.80 2891.16 74.38 o 10 1 0 1163.80 1097.86 70.66 o 11 1 0 7104.83 6963.14 363.40 o 12 1 0 805.64 748.05 61.00 o 2 2 0 19932.47 21940.15 458.39 o 3 2 0 76150.50 81986.55 2782.56 o 4 2 0 6548.08 6732.81 177.78 o 5 2 0 1123.77 526.24 29.61 o 6 2 0 36.48 105.31 26.90 o 7 2 0 5218.57 6557.58 200.56 o 8 2 0 7.80 -2.97 15.16 o 9 2 0 18784.33 18477.15 578.72 o 10 2 0 343.34 333.31 44.29 o 11 2 0 910.27 976.68 117.07 o 12 2 0 314.82 255.57 35.47 o 1 3 0 34075.78 44002.42 1017.31 o 2 3 0 30699.82 30216.37 748.57 o 3 3 0 31805.75 25975.42 1213.52 o 4 3 0 33.75 452.77 23.82 o 5 3 0 30698.68 29530.73 777.06 o 6 3 0 2069.86 2263.70 86.89 o 7 3 0 12211.58 11558.00 285.45 o 8 3 0 5021.33 5293.72 243.39 o 9 3 0 8199.04 7531.37 222.61 o 10 3 0 3614.21 3500.17 157.81 o 11 3 0 4942.59 4138.37 192.89 o 12 3 0 1517.71 1453.59 111.44 o 0 4 0 81897.54 90609.81 2697.04 o 1 4 0 741.36 961.53 27.02 o 2 4 0 16616.73 18988.22 520.53 o 3 4 0 14076.45 15164.01 642.37 o 4 4 0 44570.99 48624.75 2534.96 o 5 4 0 2144.64 2669.13 105.77 o 6 4 0 20445.37 21297.50 1006.03 o 7 4 0 62.02 64.87 21.34 o 8 4 0 1055.33 1102.23 47.11 o 9 4 0 1527.54 1389.30 67.27 o 10 4 0 10714.06 9964.65 374.11 o 11 4 0 627.55 611.51 61.10 o 12 4 0 4892.60 4860.24 235.18 o 1 5 0 33133.95 32801.09 463.56 o 2 5 0 1640.58 5068.65 62.85 o 3 5 0 15205.19 12548.55 471.43 o 4 5 0 75163.61 72235.13 3220.32 o 5 5 0 4122.67 5347.43 191.13 o 6 5 0 5414.66 5590.20 223.36 o 7 5 0 196.21 378.57 37.28 o 8 5 0 32601.27 32192.54 1061.50 o 9 5 0 4.45 47.65 20.56 o 10 5 0 304.67 255.63 45.73 o 11 5 0 1831.36 1823.84 108.02 o 12 5 0 654.46 537.22 68.35 o 0 6 0 125342.61 140771.61 5860.50 o 1 6 0 456.94 1307.29 13.57 o 2 6 0 911.97 1021.97 35.54 o 3 6 0 66421.43 73358.08 2477.21 o 4 6 0 12583.26 12208.61 437.67 o 5 6 0 8178.12 7158.57 152.16 o 6 6 0 6978.68 7895.29 232.19 o 7 6 0 16969.44 16990.62 468.70 o 8 6 0 12.54 66.89 46.57 o 9 6 0 7445.17 7173.47 262.09 o 10 6 0 1528.48 1352.45 108.35 o 11 6 0 117.59 170.18 28.42 o 12 6 0 1860.15 1924.26 111.50 o 1 7 0 23577.30 29396.58 436.20 o 2 7 0 13848.29 13886.79 292.17 o 3 7 0 280.72 70.23 8.66 o 4 7 0 110.22 330.60 18.42 o 5 7 0 54232.97 56984.55 1935.66 o 6 7 0 80.98 152.62 27.55 o 7 7 0 11959.55 12171.85 331.66 o 8 7 0 137.74 170.60 33.27 o 9 7 0 5819.97 5567.92 137.80 o 10 7 0 293.55 259.07 21.48 o 11 7 0 4039.88 3593.09 167.13 o 12 7 0 210.35 254.89 47.82 o 0 8 0 11453.07 6039.64 74.19 o 1 8 0 31341.15 29617.88 445.27 o 2 8 0 19721.49 16647.60 237.28 o 3 8 0 13634.30 13922.59 453.55 o 4 8 0 2114.14 1516.04 42.33 o 5 8 0 16.83 98.08 17.00 o 6 8 0 39096.10 37765.52 1181.27 o 7 8 0 594.03 710.47 45.30 o 8 8 0 158.72 131.44 19.73 o 9 8 0 3952.61 4029.50 143.79 o 10 8 0 3077.70 2820.85 179.36 o 11 8 0 896.01 1003.94 84.86 o 12 8 0 416.48 309.28 55.17 o 1 9 0 35.74 31.30 6.63 o 2 9 0 25568.88 26785.21 417.09 o 3 9 0 76.26 87.75 9.10 o 4 9 0 23161.65 24559.76 522.72 o 5 9 0 39.73 52.85 19.17 o 6 9 0 757.58 900.73 44.74 o 7 9 0 816.78 777.67 51.23 o 8 9 0 11450.26 10680.23 590.05 o 9 9 0 118.45 93.24 21.96 o 10 9 0 3629.21 3568.25 158.60 o 11 9 0 318.37 342.26 58.79 o 12 9 0 1080.76 1080.71 86.14 o 0 10 0 85859.16 85794.47 3443.98 o 1 10 0 6672.93 4047.92 60.78 o 2 10 0 1482.38 1995.39 26.97 o 3 10 0 6892.76 6753.03 118.04 o 4 10 0 17081.65 17917.16 602.22 o 5 10 0 10498.04 9427.37 178.68 o 6 10 0 5367.65 5729.51 203.87 o 7 10 0 14480.13 13076.16 626.46 o 8 10 0 2394.43 2403.96 98.47 o 9 10 0 1043.95 1179.77 100.85 o 10 10 0 2025.87 2112.39 110.79 o 11 10 0 239.76 378.70 56.66 o 12 10 0 4024.36 3874.58 371.70 o 1 11 0 39293.23 37793.12 688.09 o 2 11 0 10362.08 10727.60 137.17 o 3 11 0 10278.61 7868.63 120.73 o 4 11 0 586.70 772.36 19.56 o 5 11 0 15452.67 18017.45 486.62 o 6 11 0 116.64 67.05 22.99 o 7 11 0 6513.91 6211.40 234.22 o 8 11 0 1526.58 1572.37 106.40 o 9 11 0 11.85 14.98 10.39 o 10 11 0 237.57 234.36 41.04 o 11 11 0 7007.13 7156.07 313.49 o 0 12 0 5229.21 3787.36 85.82 o 1 12 0 23961.61 22968.67 382.56 o 2 12 0 1772.09 1503.50 45.23 o 3 12 0 30908.53 31437.97 695.01 o 4 12 0 926.78 822.32 23.77 o 5 12 0 1079.44 1282.88 25.11 o 6 12 0 6868.60 6803.76 95.64 o 7 12 0 4034.34 3997.16 128.91 o 8 12 0 1.75 -7.42 24.95 o 9 12 0 10151.60 9931.83 344.26 o 10 12 0 44.78 11.44 34.60 o 11 12 0 25.18 12.40 37.60 o 1 13 0 14296.38 15229.29 238.88 o 2 13 0 66600.23 61137.77 1601.00 o 3 13 0 1665.54 1727.13 35.80 o 4 13 0 26.33 196.39 14.52 o 5 13 0 12552.99 13263.61 278.25 o 6 13 0 143.48 199.76 23.84 o 7 13 0 1866.28 2021.87 80.94 o 8 13 0 3028.69 3061.82 105.87 o 9 13 0 1880.58 1922.24 102.12 o 10 13 0 5456.03 5996.61 231.19 o 11 13 0 3091.78 3119.95 143.49 o 0 14 0 10776.90 11433.52 242.25 o 1 14 0 221.13 181.82 12.76 o 2 14 0 7988.85 8359.59 138.72 o 3 14 0 641.08 567.78 45.64 o 4 14 0 11736.04 11858.06 205.96 o 5 14 0 301.85 327.82 24.55 o 6 14 0 21234.51 21291.02 561.21 o 7 14 0 3.32 24.85 21.24 o 8 14 0 400.02 511.21 52.40 o 9 14 0 67.10 93.94 42.88 o 10 14 0 7135.99 7319.40 272.05 o 11 14 0 10.63 1.21 32.21 o 1 15 0 20106.91 18486.49 357.13 o 2 15 0 17533.20 18069.93 337.93 o 3 15 0 14519.73 12777.79 328.17 o 4 15 0 13071.28 13146.15 321.48 o 5 15 0 7581.42 8168.31 182.90 o 6 15 0 1391.55 1564.50 60.86 o 7 15 0 1022.43 1111.14 58.87 o 8 15 0 8725.79 8882.65 260.36 o 9 15 0 158.83 306.06 50.62 o 10 15 0 1481.90 1426.33 90.60 o 11 15 0 4854.71 5324.06 235.68 o 0 16 0 113.44 9.06 15.91 o 1 16 0 3698.19 4634.52 87.58 o 2 16 0 1309.70 1217.14 37.01 o 3 16 0 37076.25 38141.75 1116.55 o 4 16 0 1702.38 1711.01 75.66 o 5 16 0 7776.13 7367.76 179.41 o 6 16 0 2388.36 2397.94 84.26 o 7 16 0 15049.94 15347.17 440.37 o 8 16 0 271.58 350.49 40.39 o 9 16 0 6906.31 6856.52 264.00 o 10 16 0 27.54 1.79 32.67 o 1 17 0 18776.55 19442.07 382.93 o 2 17 0 16860.63 16631.72 325.02 o 3 17 0 1833.91 2098.55 74.35 o 4 17 0 1284.40 1398.75 50.41 o 5 17 0 17685.53 18471.28 499.28 o 6 17 0 978.64 1020.69 65.37 o 7 17 0 3336.54 3282.58 137.39 o 8 17 0 3029.60 2958.75 126.93 o 9 17 0 1574.78 1578.15 87.52 o 10 17 0 1185.47 1418.35 91.13 o 0 18 0 3084.49 3981.61 122.94 o 1 18 0 110.10 86.33 13.80 o 2 18 0 7035.88 6508.70 131.83 o 3 18 0 1893.50 1816.93 60.03 o 4 18 0 3268.26 3352.15 94.12 o 5 18 0 725.33 808.84 44.88 o 6 18 0 34458.82 35324.34 1099.69 o 7 18 0 3099.49 3394.57 116.18 o 8 18 0 529.16 629.96 64.93 o 9 18 0 129.61 134.76 38.01 o 10 18 0 5699.50 5619.75 296.87 o 1 19 0 1161.23 1201.92 35.40 o 2 19 0 17549.80 18025.94 412.25 o 3 19 0 111.70 111.55 20.42 o 4 19 0 7810.38 8238.60 241.78 o 5 19 0 3595.12 3595.83 103.38 o 6 19 0 1060.65 1104.51 59.51 o 7 19 0 803.78 763.07 55.76 o 8 19 0 8538.63 8547.77 273.63 o 9 19 0 631.12 577.77 57.04 o 0 20 0 149.30 400.35 94.69 o 1 20 0 871.65 1088.14 47.74 o 2 20 0 2459.22 2526.81 72.49 o 3 20 0 12282.20 12211.51 305.38 o 4 20 0 1907.83 1684.19 70.50 o 5 20 0 2790.42 2857.07 95.76 o 6 20 0 4445.42 4558.88 145.19 o 7 20 0 13821.51 14874.98 493.13 o 8 20 0 6.13 -29.55 29.55 o 9 20 0 4401.79 4186.85 192.70 o 1 21 0 13477.65 13509.63 276.81 o 2 21 0 7.86 15.17 15.97 o 3 21 0 1102.64 1119.99 58.23 o 4 21 0 3956.23 4123.17 131.91 o 5 21 0 13363.06 13455.28 377.39 o 6 21 0 304.13 312.04 40.44 o 7 21 0 2487.16 2291.97 117.49 o 8 21 0 1833.90 2066.88 100.09 o 9 21 0 485.10 401.69 53.67 o 0 22 0 12347.95 12578.49 429.25 o 1 22 0 354.81 429.82 32.29 o 2 22 0 6166.23 6041.73 140.16 o 3 22 0 4650.25 4459.41 127.94 o 4 22 0 5476.46 5391.44 184.35 o 5 22 0 785.37 821.80 47.19 o 6 22 0 5859.01 5917.47 181.95 o 7 22 0 976.15 1003.47 77.01 o 8 22 0 59.11 81.44 37.90 o 1 23 0 88.03 109.78 21.41 o 2 23 0 14391.78 14601.80 338.52 o 3 23 0 3014.03 3290.29 115.77 o 4 23 0 3427.56 3318.25 118.83 o 5 23 0 768.75 973.36 53.68 o 6 23 0 571.92 504.12 54.72 o 7 23 0 6.55 -15.51 25.83 o 8 23 0 2610.92 2478.07 118.24 o 0 24 0 9589.75 9828.28 303.43 o 1 24 0 2272.36 2521.83 84.37 o 2 24 0 519.64 551.54 38.64 o 3 24 0 3812.16 3845.39 129.43 o 4 24 0 1337.56 1301.48 63.65 o 5 24 0 1.96 31.94 25.72 o 6 24 0 3322.75 3147.86 141.01 o 7 24 0 297.53 184.24 38.33 o 1 25 0 7612.93 7252.93 194.97 o 2 25 0 2592.61 2944.39 89.08 o 3 25 0 288.74 365.42 38.78 o 4 25 0 18.05 86.69 30.85 o 5 25 0 2852.88 2561.01 96.87 o 6 25 0 34.38 21.81 29.81 o 7 25 0 1633.49 1660.23 85.73 o 0 26 0 4471.14 5147.74 199.61 o 1 26 0 2117.71 2190.12 78.73 o 2 26 0 459.28 441.58 37.11 o 3 26 0 4806.37 4716.70 154.15 o 4 26 0 941.90 951.56 84.37 o 5 26 0 961.72 900.80 57.43 o 6 26 0 33.06 142.10 41.14 o 1 27 0 2954.87 2982.63 100.04 o 2 27 0 3796.72 3673.32 120.03 o 3 27 0 46.91 68.34 37.05 o 4 27 0 2157.51 1914.55 98.39 o 5 27 0 1595.97 1541.90 75.33 o 0 28 0 6351.21 6124.21 264.82 o 1 28 0 919.37 1148.36 73.51 o 2 28 0 1160.72 1054.74 64.70 o 3 28 0 40.63 22.55 35.08 o 4 28 0 2116.99 2069.59 101.57 o 1 29 0 1101.19 949.58 50.81 o 2 29 0 1226.49 973.37 69.34 o 3 29 0 4.70 -8.23 25.51 o 0 30 0 16.09 215.87 51.90 o 1 30 0 1535.58 1346.19 88.75 o -12 0 1 4095.38 4455.11 201.01 o -10 0 1 8612.32 8244.70 461.45 o -8 0 1 3207.09 3417.34 197.77 o -6 0 1 2174.01 1200.64 97.70 o -4 0 1 129096.64 119338.42 7386.16 o -2 0 1 1408.11 1026.28 112.80 o 2 0 1 1968.02 5230.89 163.27 o 4 0 1 196.35 464.80 103.14 o 6 0 1 1446.70 2653.21 82.92 o 8 0 1 30954.37 29226.62 1259.53 o 10 0 1 359.50 368.56 43.62 o 12 0 1 10750.91 11082.72 806.30 o -13 1 1 361.43 290.46 41.92 o -12 1 1 4018.94 3904.35 179.74 o -11 1 1 3943.05 3884.65 116.23 o -10 1 1 869.53 834.51 40.49 o -9 1 1 3911.56 3856.84 190.32 o -8 1 1 19546.01 18804.02 849.15 o -7 1 1 226.21 298.44 33.12 o -6 1 1 9478.78 9449.86 223.63 o -5 1 1 12031.60 13389.34 344.52 o -4 1 1 17368.48 16014.79 308.68 o -3 1 1 35893.91 34112.22 762.02 o -2 1 1 21479.85 25731.62 443.75 o 1 1 1 26290.94 29087.33 457.70 o 2 1 1 7527.69 9380.22 173.45 o 3 1 1 1469.46 2297.09 48.52 o 4 1 1 45627.86 46688.63 1049.80 o 5 1 1 6517.60 6925.58 135.95 o 6 1 1 2863.98 3105.83 81.83 o 7 1 1 15608.11 14684.95 441.05 o 8 1 1 9195.75 8575.96 220.88 o 9 1 1 26.73 42.68 17.20 o 10 1 1 5610.45 4957.21 222.13 o 11 1 1 2699.68 2670.67 103.81 o 12 1 1 73.10 94.95 32.03 o -13 2 1 5642.65 5975.37 424.48 o -12 2 1 182.74 121.36 28.25 o -11 2 1 1496.32 1330.41 70.96 o -10 2 1 557.01 607.62 45.63 o -9 2 1 1161.56 1200.97 69.87 o -8 2 1 97.17 115.75 29.17 o -7 2 1 10274.71 11998.89 438.60 o -6 2 1 3772.41 3754.01 97.88 o -5 2 1 57642.88 50394.63 1532.29 o -4 2 1 484.13 591.84 35.06 o -3 2 1 14430.49 14688.77 239.60 o -2 2 1 189.77 401.05 17.62 o 1 2 1 858.85 3395.95 33.40 o 2 2 1 10349.68 10380.10 192.56 o 3 2 1 47519.26 54162.77 1306.38 o 4 2 1 2393.97 2876.70 61.27 o 5 2 1 22720.65 26262.88 677.59 o 6 2 1 187.96 255.66 21.70 o 7 2 1 2312.03 1766.80 82.62 o 8 2 1 61.67 83.28 21.67 o 9 2 1 25628.21 24607.46 828.87 o 10 2 1 138.46 109.54 22.12 o 11 2 1 5330.39 5043.44 301.18 o 12 2 1 209.09 238.86 30.09 o -13 3 1 610.90 558.01 43.80 o -12 3 1 1925.63 1901.78 129.66 o -11 3 1 4522.86 4104.75 139.25 o -10 3 1 10.77 15.80 20.26 o -9 3 1 33200.13 33161.54 1697.14 o -8 3 1 71.99 160.03 28.51 o -7 3 1 3367.36 2837.31 92.15 o -6 3 1 11207.75 11042.97 277.62 o -5 3 1 46408.53 46293.24 1374.09 o -4 3 1 12491.75 10532.29 194.79 o -3 3 1 262.90 313.88 16.44 o -2 3 1 43590.17 41613.35 930.80 o -1 3 1 14384.56 22094.36 557.07 o 0 3 1 9290.93 11440.44 302.91 o 1 3 1 70929.60 85249.67 3085.33 o 2 3 1 24329.46 20429.77 365.67 o 3 3 1 66492.23 61973.21 1594.75 o 4 3 1 9985.99 13107.41 294.05 o 5 3 1 57803.85 54315.57 1515.93 o 6 3 1 9505.78 8968.23 296.93 o 7 3 1 20563.53 20180.93 588.54 o 8 3 1 1857.91 1691.83 109.87 o 9 3 1 1150.07 1069.66 49.39 o 10 3 1 5769.19 5641.61 218.51 o 11 3 1 1541.07 1129.43 109.38 o 12 3 1 163.66 207.14 48.91 o -12 4 1 582.44 582.50 42.16 o -11 4 1 10.62 6.63 23.38 o -10 4 1 12367.88 12918.17 472.57 o -9 4 1 160.73 178.76 30.50 o -8 4 1 3586.25 3309.83 128.56 o -7 4 1 2709.51 2459.39 98.53 o -6 4 1 7743.84 9185.67 298.65 o -5 4 1 2445.09 2519.57 90.39 o -4 4 1 77356.09 83645.90 3097.37 o -3 4 1 5183.51 6222.80 118.27 o -2 4 1 38604.06 42692.60 1769.48 o -1 4 1 10655.97 11804.91 143.58 o 0 4 1 35701.26 37258.89 868.37 o 1 4 1 5028.22 5094.62 49.03 o 2 4 1 22746.37 24596.31 504.43 o 3 4 1 11686.35 10538.76 212.93 o 4 4 1 59.44 71.17 17.33 o 5 4 1 3533.84 3885.06 157.17 o 6 4 1 23512.69 24267.76 797.39 o 7 4 1 474.91 520.03 45.17 o 8 4 1 9583.35 9147.94 359.16 o 9 4 1 2170.54 1885.29 83.49 o 10 4 1 2112.76 1856.90 100.48 o 11 4 1 782.92 607.71 52.36 o 12 4 1 5891.89 5787.92 317.58 o -12 5 1 5391.55 4739.47 213.51 o -11 5 1 267.08 309.64 30.42 o -10 5 1 1785.74 2048.65 119.91 o -9 5 1 0.86 12.62 24.36 o -8 5 1 52673.34 52327.14 2329.04 o -7 5 1 2036.96 1903.27 75.10 o -6 5 1 15043.33 15730.35 396.40 o -5 5 1 14.11 100.05 16.97 o -4 5 1 29188.89 23421.02 717.40 o -3 5 1 80946.23 85047.61 3408.88 o -2 5 1 18979.21 13740.24 484.41 o -1 5 1 156.97 165.76 11.75 o 0 5 1 12947.61 12368.10 127.93 o 1 5 1 2296.91 2267.11 25.06 o 2 5 1 1122.15 2738.84 77.16 o 3 5 1 381.92 56.89 8.87 o 4 5 1 108899.71 101243.62 3532.51 o 5 5 1 1211.51 734.69 39.71 o 6 5 1 22.60 117.19 18.93 o 7 5 1 5016.21 5216.62 230.41 o 8 5 1 14824.43 13754.76 551.84 o 9 5 1 3218.09 2893.41 135.56 o 10 5 1 2911.89 2370.65 169.15 o 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