#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018836.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_2018836_Fobs loop_ _publ_author_name 'Motswainyana, William M.' 'Onani, Martin O.' 'Jacobs, Jeroen' 'Van Meervelt, Luc' _publ_section_title ; Dichlorido{N-[2-(diphenylphosphanyl)benzylidene]-2-methylaniline}palladium(II) acetonitrile monosolvate ; _journal_coeditor_code SK3474 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 209 _journal_page_last 211 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 128.423 _cell_angle_gamma 90.000 _cell_length_a 32.3498 _cell_length_b 9.9963 _cell_length_c 20.8851 _exptl_crystal_F_000 2416.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file sk3474Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WI_Jeroen3 in C2/c No.15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 627.77 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 44370.27 49627.95 902.66 o 6 0 0 27558.77 26294.34 330.90 o 8 0 0 24901.60 25001.89 305.40 o 10 0 0 12476.90 12253.89 204.31 o 12 0 0 3940.12 4013.17 139.73 o 14 0 0 51975.76 55609.76 838.34 o 16 0 0 19392.61 18723.68 461.25 o 18 0 0 15847.81 15902.62 440.24 o 20 0 0 3425.87 3551.08 204.64 o 22 0 0 33516.54 34978.12 773.98 o 24 0 0 8060.91 8210.75 349.31 o 26 0 0 11891.45 12800.06 795.28 o 28 0 0 19400.45 21859.38 1112.61 o 30 0 0 5233.85 5679.00 582.21 o 3 1 0 193813.38 196694.80 3363.77 o 5 1 0 5251.62 6745.50 238.20 o 7 1 0 97497.41 92474.65 842.45 o 9 1 0 488.13 492.58 32.61 o 11 1 0 40410.47 41264.98 400.17 o 13 1 0 772.95 895.97 53.43 o 15 1 0 14010.21 13737.28 248.29 o 17 1 0 6662.57 7047.51 206.22 o 19 1 0 6550.56 6483.75 257.31 o 21 1 0 32136.25 33039.98 513.80 o 23 1 0 4074.46 4327.66 222.78 o 25 1 0 18764.69 19269.76 510.89 o 27 1 0 564.11 407.09 121.30 o 29 1 0 16742.06 18299.94 731.88 o 31 1 0 686.33 514.44 353.18 o 0 2 0 86383.90 89453.73 1147.62 o 2 2 0 25853.61 24971.97 275.65 o 4 2 0 93756.68 94390.19 1259.30 o 6 2 0 33661.85 33007.74 424.64 o 8 2 0 103541.81 105387.00 1046.31 o 10 2 0 1033.64 1157.99 112.74 o 12 2 0 30377.56 29822.34 524.45 o 14 2 0 1233.27 1087.13 85.45 o 16 2 0 2804.91 2453.90 86.28 o 18 2 0 7012.89 6146.38 153.34 o 20 2 0 18447.87 16877.81 339.16 o 22 2 0 14379.33 14489.66 509.66 o 24 2 0 5651.24 5400.42 264.64 o 26 2 0 3546.13 3474.73 223.07 o 28 2 0 158.20 90.88 297.07 o 30 2 0 2979.48 2801.37 427.39 o 1 3 0 2784.61 2574.17 100.58 o 3 3 0 2287.19 2701.27 75.95 o 5 3 0 3805.55 3364.23 106.51 o 7 3 0 39910.74 41297.75 879.91 o 9 3 0 24139.47 24313.06 765.21 o 11 3 0 8319.92 7711.33 407.59 o 13 3 0 1862.93 1670.09 95.06 o 15 3 0 140.40 192.28 81.21 o 17 3 0 10279.00 9311.51 275.06 o 19 3 0 5296.75 5030.40 381.50 o 21 3 0 10729.29 10087.11 571.09 o 23 3 0 549.91 812.57 168.11 o 25 3 0 524.17 721.16 173.02 o 27 3 0 471.08 492.55 115.19 o 29 3 0 1276.64 1524.62 317.71 o 0 4 0 37564.92 38388.28 650.88 o 2 4 0 31919.30 33259.34 444.23 o 4 4 0 12803.07 15158.27 235.09 o 6 4 0 5085.66 4818.46 168.28 o 8 4 0 1.01 129.31 56.23 o 10 4 0 8354.35 8787.92 462.82 o 12 4 0 8851.68 9916.64 513.43 o 14 4 0 18.62 60.82 74.48 o 16 4 0 235.82 56.79 70.74 o 18 4 0 77.18 91.71 82.65 o 20 4 0 7340.92 7586.09 513.72 o 22 4 0 5251.72 6598.06 494.04 o 24 4 0 1423.48 1847.30 275.51 o 26 4 0 1986.07 2068.75 303.89 o 28 4 0 309.49 24.13 96.41 o 30 4 0 2276.65 2677.27 423.97 o 1 5 0 10535.18 12103.04 234.30 o 3 5 0 14990.14 14199.56 285.74 o 5 5 0 4716.22 5020.38 145.88 o 7 5 0 17349.52 16724.93 624.46 o 9 5 0 13694.81 14015.58 333.25 o 11 5 0 33701.66 30258.35 433.11 o 13 5 0 760.35 813.04 167.61 o 15 5 0 9119.11 9221.78 553.65 o 17 5 0 6930.77 7228.55 506.20 o 19 5 0 2360.94 1664.20 253.16 o 21 5 0 1871.33 1694.45 261.86 o 23 5 0 2429.62 2248.44 314.49 o 25 5 0 511.75 221.27 113.34 o 27 5 0 3967.89 4253.86 452.86 o 29 5 0 389.93 265.47 133.67 o 0 6 0 26096.89 28763.24 888.18 o 2 6 0 1112.85 1252.75 89.06 o 4 6 0 1154.44 832.45 97.90 o 6 6 0 2302.35 2567.47 110.33 o 8 6 0 23508.79 22370.21 508.60 o 10 6 0 31251.82 30537.95 600.79 o 12 6 0 10798.34 9311.02 197.17 o 14 6 0 49144.45 50804.48 1542.48 o 16 6 0 2314.46 2155.06 293.88 o 18 6 0 25204.03 26240.01 1090.96 o 20 6 0 103.33 50.14 104.80 o 22 6 0 2826.86 2622.25 349.82 o 24 6 0 78.59 147.86 99.94 o 26 6 0 1478.13 1404.40 278.95 o 1 7 0 21275.66 20942.89 550.99 o 3 7 0 8273.45 7793.02 336.08 o 5 7 0 3335.58 3249.87 142.54 o 7 7 0 4548.11 4671.46 158.24 o 9 7 0 4156.05 4208.16 210.23 o 11 7 0 71774.16 70767.87 1157.40 o 13 7 0 531.44 879.00 198.47 o 15 7 0 52392.84 50675.84 1629.71 o 17 7 0 5843.30 5062.07 478.88 o 19 7 0 9736.84 10332.27 699.82 o 21 7 0 3347.93 4239.44 458.97 o 23 7 0 129.17 75.08 129.39 o 25 7 0 901.55 777.51 206.77 o 0 8 0 21786.82 22727.33 871.49 o 2 8 0 14.08 -14.55 61.21 o 4 8 0 19601.54 19028.30 550.24 o 6 8 0 2849.12 2768.68 195.39 o 8 8 0 1826.61 1833.54 155.34 o 10 8 0 26222.22 27120.94 696.11 o 12 8 0 12465.65 12650.97 744.80 o 14 8 0 10215.16 10917.88 703.30 o 16 8 0 1900.57 2202.73 328.50 o 18 8 0 21381.32 19515.15 1017.22 o 20 8 0 68.41 -50.62 129.21 o 22 8 0 12526.63 14076.03 901.24 o 24 8 0 16.62 -33.43 151.83 o 1 9 0 1218.73 1257.46 146.93 o 3 9 0 16240.71 15914.57 767.45 o 5 9 0 1132.60 810.83 179.07 o 7 9 0 16604.87 16600.06 531.56 o 9 9 0 206.94 305.24 77.32 o 11 9 0 9838.73 9135.45 651.43 o 13 9 0 1364.13 1536.13 274.03 o 15 9 0 2748.82 2374.47 343.92 o 17 9 0 1560.72 1324.48 276.20 o 19 9 0 6905.59 6368.50 605.06 o 21 9 0 9195.26 10194.45 790.59 o 0 10 0 578.84 501.90 149.62 o 2 10 0 1480.05 1964.21 221.90 o 4 10 0 957.78 762.20 125.30 o 6 10 0 6699.10 6560.56 345.93 o 8 10 0 424.62 712.06 199.00 o 10 10 0 2265.43 2428.13 352.77 o 12 10 0 1452.63 1585.23 292.51 o 14 10 0 497.35 367.63 149.31 o 16 10 0 1027.44 999.10 249.72 o 18 10 0 741.83 891.03 260.98 o 1 11 0 662.40 523.49 153.48 o 3 11 0 0.27 57.88 121.37 o 5 11 0 57.74 84.55 92.11 o 7 11 0 525.45 457.36 170.36 o 9 11 0 630.22 597.30 172.32 o 11 11 0 71.48 57.32 150.86 o 13 11 0 538.72 319.80 179.84 o 15 11 0 259.33 241.91 169.71 o 0 12 0 5863.27 5993.56 538.37 o 2 12 0 2239.94 2193.94 233.24 o 4 12 0 1446.76 2101.00 343.72 o 6 12 0 4517.96 4253.94 487.55 o 8 12 0 3479.06 4025.95 491.68 o -31 1 1 5302.68 5296.78 397.72 o -29 1 1 2138.56 2580.23 268.72 o -27 1 1 3339.99 3538.27 297.11 o -25 1 1 3859.42 3741.75 210.86 o -23 1 1 145.03 183.30 38.91 o -21 1 1 115.47 59.16 31.33 o -19 1 1 19371.13 19518.92 383.74 o -17 1 1 3923.03 3629.94 120.76 o -15 1 1 136.64 208.17 28.38 o -13 1 1 41807.94 41030.15 694.74 o -11 1 1 1407.53 2089.22 96.87 o -9 1 1 38041.91 36597.71 388.42 o -7 1 1 1834.70 1558.73 44.17 o -5 1 1 12623.76 12061.84 208.68 o 3 1 1 32670.27 33272.52 444.91 o 5 1 1 46618.38 46026.47 424.58 o 7 1 1 8212.81 8510.81 119.95 o 9 1 1 981.64 1193.51 70.62 o 11 1 1 30.61 68.31 16.12 o 13 1 1 1069.01 830.61 43.48 o 15 1 1 3820.31 3628.02 123.03 o 17 1 1 9212.53 9327.89 228.45 o 19 1 1 11728.94 13245.29 370.97 o 21 1 1 183.25 246.40 47.30 o 23 1 1 319.22 453.81 84.93 o 25 1 1 6752.00 6670.44 404.92 o 27 1 1 1137.29 1529.21 212.83 o 29 1 1 5804.41 6489.71 443.11 o -32 2 1 5839.97 7578.15 686.34 o -30 2 1 29.92 -195.89 195.89 o -28 2 1 11764.67 12796.24 673.08 o -26 2 1 2110.69 2280.93 174.66 o -24 2 1 15270.13 15654.32 451.77 o -22 2 1 7066.33 6676.34 326.85 o -20 2 1 422.17 449.56 66.77 o -18 2 1 17400.93 16030.01 595.40 o -16 2 1 4.20 5.47 15.24 o -14 2 1 19769.96 19603.78 359.51 o -12 2 1 32644.49 33894.86 1162.13 o -10 2 1 8989.89 9059.17 207.56 o -8 2 1 3364.44 3661.37 131.09 o -6 2 1 176019.27 174386.86 2229.00 o -4 2 1 252075.67 256730.00 1945.15 o -2 2 1 22208.53 20495.31 243.41 o 0 2 1 151.62 351.39 24.74 o 2 2 1 24490.04 24178.53 431.17 o 4 2 1 12079.94 11071.90 211.71 o 6 2 1 8474.56 8961.56 171.66 o 8 2 1 78694.88 79151.26 2041.78 o 10 2 1 6969.83 7273.07 214.05 o 12 2 1 13740.34 12163.31 231.78 o 14 2 1 2024.08 2005.56 93.35 o 16 2 1 37496.05 37093.82 479.28 o 18 2 1 4297.23 4125.73 135.06 o 20 2 1 12440.22 12280.50 456.52 o 22 2 1 9235.04 9549.79 352.43 o 24 2 1 463.52 470.97 108.60 o 26 2 1 11944.78 11978.09 426.31 o 28 2 1 1499.08 1432.52 212.46 o 30 2 1 3293.61 4747.23 550.87 o -31 3 1 2337.29 2203.76 368.49 o -29 3 1 5867.02 4763.27 599.22 o -27 3 1 1683.07 1941.72 206.03 o -25 3 1 20326.35 21066.81 896.51 o -23 3 1 749.76 956.64 184.79 o -21 3 1 47279.02 50304.00 1439.45 o -19 3 1 288.89 326.21 54.65 o -17 3 1 15289.12 14171.95 730.87 o -15 3 1 3263.40 3537.55 287.52 o -13 3 1 28941.72 29588.03 912.68 o -11 3 1 22482.62 19506.47 680.57 o -9 3 1 34642.39 33425.28 925.21 o -7 3 1 91350.93 90839.45 1017.60 o -5 3 1 75262.09 76977.14 1176.88 o -3 3 1 99625.39 102427.95 965.08 o -1 3 1 36331.94 38362.59 433.07 o 1 3 1 4335.73 4875.00 129.72 o 3 3 1 2389.04 2145.94 76.93 o 5 3 1 119920.95 123285.40 1709.46 o 7 3 1 57313.98 58144.74 922.97 o 9 3 1 45753.86 45171.66 1170.11 o 11 3 1 4349.66 3522.96 290.61 o 13 3 1 3329.32 2501.37 115.00 o 15 3 1 24792.67 22261.59 1982.46 o 17 3 1 53.27 63.76 113.47 o 19 3 1 32481.93 33241.70 1115.24 o 21 3 1 1.44 298.04 128.08 o 23 3 1 22722.74 24745.39 989.83 o 25 3 1 1626.51 1806.56 203.29 o 27 3 1 4276.12 3826.94 574.18 o 29 3 1 3595.39 3669.67 478.50 o -30 4 1 4.75 27.48 129.75 o -28 4 1 4777.49 4930.11 462.42 o -26 4 1 2358.68 2775.48 338.42 o -24 4 1 20242.05 22709.74 974.19 o -22 4 1 11415.36 10919.33 634.18 o -20 4 1 22536.31 21261.96 886.61 o -18 4 1 16784.17 17171.85 758.56 o -16 4 1 15320.55 15649.05 695.52 o -14 4 1 45087.16 44815.85 1287.26 o -12 4 1 174.17 334.50 103.18 o -8 4 1 4244.84 4444.26 154.98 o -6 4 1 52957.05 52823.53 808.19 o -4 4 1 28395.75 31050.83 772.83 o -2 4 1 7767.44 7316.81 163.63 o 0 4 1 6461.74 5471.54 137.63 o 2 4 1 21233.82 19796.26 397.33 o 4 4 1 45586.92 42139.07 538.18 o 6 4 1 9045.01 8521.01 237.96 o 8 4 1 127440.48 123576.87 1976.34 o 10 4 1 5262.33 5884.71 382.65 o 12 4 1 50803.40 50632.84 1383.58 o 14 4 1 6338.96 5750.16 403.90 o 16 4 1 18351.82 18132.16 786.41 o 18 4 1 10956.31 10729.85 610.27 o 20 4 1 6333.61 6229.03 472.28 o 22 4 1 3659.52 4065.63 394.64 o 24 4 1 5856.69 5480.02 473.00 o 26 4 1 6287.27 6450.61 532.86 o 28 4 1 2.49 -69.30 87.16 o -29 5 1 221.29 231.63 123.70 o -27 5 1 951.48 897.50 206.83 o -25 5 1 7422.45 7020.38 556.24 o -23 5 1 1072.87 914.37 193.92 o -21 5 1 18909.64 17706.32 854.71 o -19 5 1 401.34 472.23 142.15 o -17 5 1 44279.45 44847.91 1400.89 o -15 5 1 4976.04 5050.38 401.55 o -13 5 1 49920.61 48089.34 1393.87 o -11 5 1 22304.30 21311.24 414.58 o -9 5 1 13237.16 13085.01 326.08 o -7 5 1 18430.24 17174.96 292.86 o -5 5 1 3492.34 3905.93 183.35 o -3 5 1 13314.86 13138.23 244.39 o -1 5 1 144.37 185.96 30.45 o 1 5 1 6489.94 6045.84 157.71 o 3 5 1 330.40 404.87 77.93 o 5 5 1 69600.41 70299.59 1056.80 o 7 5 1 16216.83 15885.19 472.63 o 9 5 1 41772.61 40893.04 542.63 o 11 5 1 50379.26 42423.26 569.99 o 13 5 1 188.02 -49.94 87.15 o 15 5 1 14300.84 15269.26 741.12 o 17 5 1 75.43 57.75 93.99 o 19 5 1 9779.51 9222.68 602.22 o 21 5 1 597.20 130.27 102.01 o 23 5 1 3120.29 2834.60 356.72 o 25 5 1 481.44 332.70 148.39 o 27 5 1 3113.26 3151.98 399.38 o -28 6 1 4927.91 4722.72 509.88 o -26 6 1 13.50 70.84 131.15 o -24 6 1 3383.95 3154.36 396.64 o -22 6 1 1133.75 1257.75 244.16 o -20 6 1 57.52 194.37 125.79 o -18 6 1 9245.47 9018.81 605.20 o -16 6 1 9420.77 9625.73 608.52 o -14 6 1 35984.04 34269.46 1200.07 o -12 6 1 7594.76 7320.52 226.52 o -10 6 1 1435.66 1334.62 103.33 o -8 6 1 3527.01 3507.21 203.28 o -6 6 1 240.33 241.57 38.27 o -4 6 1 8619.36 8751.66 235.45 o -2 6 1 14698.99 15178.33 335.43 o 0 6 1 4219.78 3360.15 147.98 o 2 6 1 584.88 424.80 69.97 o 4 6 1 1132.44 1172.06 77.92 o 6 6 1 511.47 472.64 71.50 o 8 6 1 26324.51 26188.91 587.23 o 10 6 1 1354.67 1280.00 73.76 o 12 6 1 21638.86 18861.01 306.74 o 14 6 1 7799.19 7761.57 538.20 o 16 6 1 7346.61 6991.41 525.10 o 18 6 1 68.32 -40.90 88.24 o 20 6 1 4474.35 3483.02 399.56 o 22 6 1 172.73 55.21 104.15 o 24 6 1 91.08 135.88 116.98 o 26 6 1 3646.32 2643.54 381.17 o -27 7 1 378.14 311.73 163.98 o -25 7 1 3752.99 3259.05 428.94 o -23 7 1 1094.43 847.79 220.69 o -21 7 1 137.17 168.05 123.29 o -19 7 1 286.54 53.40 118.46 o -17 7 1 283.34 180.81 104.36 o -15 7 1 536.37 718.65 196.04 o -13 7 1 8300.60 7566.10 321.78 o -11 7 1 1137.46 850.33 93.12 o -9 7 1 1761.44 1587.21 83.21 o -7 7 1 284.23 197.99 37.11 o -5 7 1 3443.94 3273.21 148.56 o -3 7 1 2125.54 2395.84 172.73 o -1 7 1 1811.17 1663.08 143.15 o 1 7 1 19.67 8.56 46.89 o 3 7 1 6107.99 5737.64 201.21 o 5 7 1 3496.57 3624.41 147.78 o 7 7 1 1807.97 1814.75 146.57 o 9 7 1 1327.22 1105.75 109.36 o 11 7 1 58.08 23.42 43.10 o 13 7 1 2250.34 2442.42 320.64 o 15 7 1 480.39 990.40 224.99 o 17 7 1 1423.31 904.21 214.29 o 19 7 1 128.90 37.40 106.09 o 21 7 1 824.87 778.42 210.37 o 23 7 1 432.82 134.11 114.38 o 25 7 1 897.11 860.56 242.79 o -24 8 1 3.35 12.67 108.78 o -22 8 1 892.41 504.51 197.49 o -20 8 1 750.04 497.65 187.22 o -18 8 1 871.37 1134.86 250.29 o -16 8 1 1726.42 1168.53 239.47 o -14 8 1 8409.67 8504.36 616.03 o -12 8 1 2350.86 2342.39 174.15 o -10 8 1 23.72 -129.41 199.34 o -8 8 1 6980.72 7163.85 312.72 o -6 8 1 757.86 809.54 106.33 o -4 8 1 7283.95 6819.27 315.74 o -2 8 1 3828.37 3436.33 221.80 o 0 8 1 1403.41 1299.43 140.29 o 2 8 1 31762.98 31028.45 741.86 o 4 8 1 130.89 121.31 44.18 o 6 8 1 7592.63 7491.73 325.26 o 8 8 1 1540.43 1701.83 183.80 o 10 8 1 3725.49 3402.95 198.85 o 12 8 1 911.15 1295.15 249.31 o 14 8 1 12267.41 11305.72 736.46 o 16 8 1 380.51 420.63 172.48 o 18 8 1 1212.04 829.45 215.37 o 20 8 1 303.10 143.89 166.71 o 22 8 1 1110.41 822.80 237.99 o -21 9 1 49.03 -152.57 187.67 o -19 9 1 400.78 467.16 192.17 o -17 9 1 1156.12 1458.50 288.87 o -15 9 1 6447.38 7105.39 595.10 o -13 9 1 16774.32 17548.82 936.94 o -11 9 1 3910.46 5578.51 504.97 o -9 9 1 83.02 256.62 81.21 o -7 9 1 5940.10 5790.13 304.49 o -5 9 1 41.32 16.59 70.14 o -3 9 1 21284.92 20621.43 615.14 o -1 9 1 38.01 18.28 53.50 o 1 9 1 11191.04 11383.27 444.57 o 3 9 1 4199.62 4655.62 898.98 o 5 9 1 17132.58 16896.35 543.34 o 7 9 1 5797.73 5267.54 287.23 o 9 9 1 10850.52 10023.85 679.83 o 11 9 1 7879.64 6515.05 554.26 o 13 9 1 36.02 -18.65 103.18 o 15 9 1 2244.31 2220.91 346.73 o 17 9 1 1245.13 977.47 249.38 o 19 9 1 927.21 677.40 204.99 o -18 10 1 725.77 1160.89 274.22 o -16 10 1 208.94 223.21 141.45 o -14 10 1 3502.71 3595.78 447.38 o -12 10 1 274.28 426.03 188.01 o -10 10 1 20425.52 22123.97 1076.12 o -8 10 1 1480.37 1687.88 176.56 o -6 10 1 36209.43 37162.09 909.82 o -4 10 1 3943.13 4032.51 276.25 o -2 10 1 21813.03 21185.36 661.50 o 0 10 1 5807.81 5704.20 329.93 o 2 10 1 1935.03 2244.56 206.89 o 4 10 1 16787.13 17569.29 590.33 o 6 10 1 2239.63 2209.07 536.39 o 8 10 1 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