#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224814.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_2224814_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Dibromido(1,10-phenanthroline-\k^2^N,N')palladium(II) ; _journal_coeditor_code XU2703 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m7 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.106 _cell_angle_gamma 90.000 _cell_length_a 9.9099 _cell_length_b 17.4897 _cell_length_c 7.2598 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file xu2703Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PdBr2(phen)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3199.98 3177.28 188.19 o 2 0 0 17075.50 17285.93 654.79 o 3 0 0 1133.17 1137.91 123.94 o 4 0 0 44207.83 45989.41 1332.42 o 5 0 0 23522.93 24523.95 739.40 o 6 0 0 4627.08 4431.82 437.25 o 7 0 0 13438.89 15002.76 550.54 o 8 0 0 1114.36 1348.26 357.40 o 9 0 0 3505.34 3404.74 512.00 o 10 0 0 175.91 13.43 193.30 o 11 0 0 4246.96 4232.53 640.62 o 12 0 0 1251.63 1502.29 488.94 o 1 1 0 30894.60 27412.93 2435.19 o 2 1 0 4945.51 5080.13 164.44 o 3 1 0 20952.19 22790.67 487.33 o 4 1 0 29440.23 31835.48 666.65 o 5 1 0 248.08 345.56 59.20 o 6 1 0 1219.74 1264.28 100.75 o 7 1 0 2348.67 2417.32 129.60 o 8 1 0 12201.25 12394.38 415.22 o 9 1 0 6097.93 6818.90 509.18 o 10 1 0 21.73 143.35 143.53 o 11 1 0 472.09 216.62 176.29 o 12 1 0 8.79 -146.87 167.10 o 0 2 0 5610.01 5019.00 740.70 o 1 2 0 96.79 109.30 26.15 o 2 2 0 5822.03 5675.50 265.12 o 3 2 0 7.54 13.31 29.94 o 4 2 0 6070.33 6618.36 181.02 o 5 2 0 2416.54 2314.89 119.05 o 6 2 0 4020.10 3936.36 221.67 o 7 2 0 125.37 80.10 72.77 o 8 2 0 9086.48 9158.55 365.56 o 9 2 0 325.86 153.26 141.15 o 10 2 0 2429.71 2534.42 381.70 o 11 2 0 38.88 61.41 231.55 o 12 2 0 1204.91 1558.47 376.59 o 1 3 0 6481.15 6259.10 211.25 o 2 3 0 33.94 36.24 55.77 o 3 3 0 10591.97 10547.75 818.88 o 4 3 0 860.95 685.78 170.38 o 5 3 0 121.81 121.13 47.95 o 6 3 0 327.24 478.17 108.04 o 7 3 0 3056.62 3187.03 312.30 o 8 3 0 2823.67 2795.58 206.78 o 9 3 0 38.82 27.45 107.73 o 10 3 0 4.40 20.60 132.25 o 11 3 0 133.44 195.45 175.92 o 12 3 0 176.75 138.70 276.95 o 0 4 0 22243.78 19950.47 1649.96 o 1 4 0 12844.03 12628.99 542.45 o 2 4 0 17662.15 18368.60 614.11 o 3 4 0 602.49 537.29 123.81 o 4 4 0 9.75 44.64 60.48 o 5 4 0 4524.24 4592.84 358.20 o 6 4 0 4587.64 4658.54 402.00 o 7 4 0 4217.72 4102.88 370.99 o 8 4 0 4346.15 4662.34 575.80 o 9 4 0 96.88 97.91 83.91 o 10 4 0 999.67 789.77 251.16 o 11 4 0 968.97 977.73 286.39 o 12 4 0 4734.71 6309.31 845.16 o 1 5 0 552.47 435.47 68.40 o 2 5 0 483.74 442.36 67.51 o 3 5 0 8179.45 7639.38 413.00 o 4 5 0 13821.72 13416.30 859.03 o 5 5 0 11152.87 11734.48 582.83 o 6 5 0 176.09 123.91 127.53 o 7 5 0 199.74 85.37 103.44 o 8 5 0 8770.11 10276.08 666.39 o 9 5 0 13007.67 12830.42 501.13 o 10 5 0 13.32 9.84 129.64 o 11 5 0 1712.35 1766.03 402.80 o 12 5 0 86.44 -86.57 287.32 o 0 6 0 56297.73 52089.59 1395.11 o 1 6 0 7730.29 7269.63 249.05 o 2 6 0 16917.44 16573.89 390.43 o 3 6 0 765.59 664.58 64.96 o 4 6 0 13512.52 13300.30 616.45 o 5 6 0 12838.17 12602.69 630.92 o 6 6 0 2582.85 2415.20 298.52 o 7 6 0 6923.27 7144.85 525.85 o 8 6 0 13.65 77.64 151.48 o 9 6 0 972.97 1115.00 231.89 o 10 6 0 56.48 81.67 173.73 o 11 6 0 1292.56 1279.35 313.26 o 12 6 0 918.11 1433.67 578.14 o 1 7 0 31605.17 31220.30 629.10 o 2 7 0 1517.78 1591.16 122.99 o 3 7 0 13599.98 13791.62 474.73 o 4 7 0 2528.19 2154.55 292.79 o 5 7 0 8857.25 8761.32 536.35 o 6 7 0 5082.76 5290.21 432.37 o 7 7 0 951.17 852.29 228.58 o 8 7 0 952.08 1177.90 317.98 o 9 7 0 17.35 -164.54 164.54 o 10 7 0 1375.23 1448.38 259.67 o 11 7 0 128.38 19.31 159.66 o 0 8 0 9389.34 9377.67 460.67 o 1 8 0 2339.40 2202.29 157.85 o 2 8 0 709.78 651.27 101.19 o 3 8 0 2347.40 2338.77 165.89 o 4 8 0 4043.04 4232.30 361.04 o 5 8 0 106.45 111.84 98.38 o 6 8 0 112.59 114.35 148.26 o 7 8 0 3.07 19.07 126.95 o 8 8 0 69.58 251.08 190.19 o 9 8 0 364.58 711.87 341.77 o 10 8 0 1743.34 1785.41 306.09 o 11 8 0 391.80 471.27 316.22 o 1 9 0 6573.06 6160.16 273.48 o 2 9 0 89.62 164.44 58.57 o 3 9 0 29883.40 30136.75 669.70 o 4 9 0 12873.24 11913.33 370.94 o 5 9 0 206.23 314.42 146.18 o 6 9 0 40.15 74.02 137.12 o 7 9 0 8678.82 9946.63 791.36 o 8 9 0 4437.22 5118.08 514.00 o 9 9 0 166.19 55.62 208.48 o 10 9 0 12.77 36.78 159.41 o 11 9 0 474.89 183.81 328.63 o 0 10 0 15605.56 15733.27 672.45 o 1 10 0 5462.12 5223.44 261.86 o 2 10 0 482.31 496.98 95.47 o 3 10 0 598.35 638.89 104.29 o 4 10 0 4367.47 4321.54 185.19 o 5 10 0 8202.00 7152.68 530.67 o 6 10 0 369.36 540.13 207.50 o 7 10 0 3660.79 4371.69 848.96 o 8 10 0 1840.07 2090.69 412.60 o 9 10 0 312.67 247.90 274.32 o 10 10 0 281.70 185.53 164.35 o 11 10 0 797.72 415.06 377.40 o 1 11 0 71.34 48.43 51.57 o 2 11 0 1821.64 1723.14 170.29 o 3 11 0 40.29 74.02 58.33 o 4 11 0 11815.74 12211.12 731.44 o 5 11 0 365.13 573.27 206.26 o 6 11 0 2137.87 2301.62 1225.70 o 7 11 0 1854.55 2190.96 405.57 o 8 11 0 1483.13 2265.33 453.90 o 9 11 0 5334.75 4224.07 661.36 o 10 11 0 169.53 148.32 179.83 o 11 11 0 3383.89 3409.12 463.94 o 0 12 0 2309.19 2362.01 284.40 o 1 12 0 68.78 10.41 50.45 o 2 12 0 7086.13 7023.08 327.13 o 3 12 0 4502.38 4533.36 322.22 o 4 12 0 147.49 162.22 110.41 o 5 12 0 1337.03 1285.77 306.67 o 6 12 0 1.44 -24.58 146.38 o 7 12 0 2518.05 2565.07 508.43 o 8 12 0 213.15 147.07 178.46 o 10 12 0 1461.88 1830.65 332.25 o 1 13 0 13075.70 12696.94 467.81 o 2 13 0 871.82 944.48 123.31 o 3 13 0 176.05 103.05 109.74 o 4 13 0 24.52 -47.61 99.09 o 5 13 0 12818.06 13229.14 797.66 o 6 13 0 2927.28 3957.87 483.45 o 7 13 0 64.85 73.60 145.59 o 8 13 0 48.36 178.27 214.45 o 9 13 0 1148.63 100.01 210.52 o 10 13 0 1002.08 781.96 357.40 o 0 14 0 1375.75 1639.51 286.81 o 1 14 0 2165.24 2160.09 211.08 o 2 14 0 2290.56 2315.46 228.61 o 3 14 0 19.97 -44.46 70.43 o 4 14 0 1122.30 1183.29 217.04 o 5 14 0 1247.03 1302.76 298.52 o 6 14 0 527.10 811.43 267.52 o 7 14 0 150.05 122.26 191.60 o 8 14 0 462.67 395.71 237.83 o 9 14 0 285.42 20.62 149.11 o 1 15 0 7686.59 8065.64 435.72 o 2 15 0 1230.92 1116.02 179.56 o 3 15 0 13193.34 13781.16 631.38 o 4 15 0 4704.58 5251.77 399.04 o 5 15 0 1150.47 1253.36 316.70 o 6 15 0 1036.32 1212.93 346.08 o 7 15 0 1283.03 1314.35 364.20 o 8 15 0 2375.13 2711.56 852.17 o 9 15 0 1.68 -131.28 131.28 o 0 16 0 6663.10 6807.45 544.32 o 1 16 0 501.09 375.25 124.10 o 2 16 0 8965.25 9621.02 445.14 o 3 16 0 3273.58 3584.94 350.99 o 4 16 0 2930.73 3093.41 349.57 o 5 16 0 3017.41 2901.03 476.12 o 6 16 0 299.72 437.81 239.59 o 7 16 0 3334.06 3914.85 960.21 o 8 16 0 17.25 53.14 179.72 o 9 16 0 987.62 208.16 200.35 o 1 17 0 537.04 625.66 164.89 o 2 17 0 2338.38 2104.72 313.59 o 3 17 0 105.64 167.64 145.32 o 4 17 0 567.38 402.37 180.47 o 5 17 0 24.67 28.14 164.81 o 7 17 0 2185.96 4087.85 1002.11 o 8 17 0 267.27 -105.85 209.21 o 0 18 0 1391.35 1883.68 368.46 o 1 18 0 122.99 6.75 151.56 o 2 18 0 1287.02 1212.30 253.18 o 3 18 0 1015.00 1283.14 343.49 o 4 18 0 1512.42 1742.53 306.30 o 5 18 0 386.32 216.49 190.98 o 6 18 0 398.87 201.75 148.29 o 7 18 0 484.78 18.54 184.10 o 1 19 0 1235.83 1299.13 269.88 o 2 19 0 245.02 277.91 169.65 o 3 19 0 192.49 255.98 175.51 o 4 19 0 56.25 -104.20 126.87 o 6 19 0 630.11 94.38 163.72 o 7 19 0 4.31 -72.27 226.00 o 0 20 0 226.65 688.66 356.37 o 1 20 0 195.12 292.97 193.73 o 2 20 0 286.59 244.77 192.68 o 3 20 0 6.47 145.21 175.60 o 4 20 0 435.97 249.32 186.78 o 5 20 0 129.83 -156.33 156.33 o 6 20 0 741.82 -92.27 224.25 o 1 21 0 2567.19 3217.82 510.59 o 2 21 0 497.73 798.54 301.56 o 3 21 0 1085.46 1417.19 308.26 o 4 21 0 427.26 592.30 282.07 o 5 21 0 569.42 134.75 241.33 o 0 22 0 2861.65 3391.10 445.43 o 1 22 0 7.80 121.28 166.41 o 2 22 0 8001.54 8355.07 642.02 o 3 22 0 1125.31 1459.23 284.26 o 4 22 0 1406.55 2056.61 338.96 o 1 23 0 631.55 851.85 250.28 o 2 23 0 542.14 645.07 244.33 o -11 1 1 19.73 -11.00 130.72 o -10 1 1 28.19 -29.80 108.63 o -9 1 1 1303.18 1365.79 234.67 o -8 1 1 11498.75 11921.52 474.45 o -7 1 1 168.73 204.09 74.16 o -6 1 1 3549.53 3280.43 191.61 o -5 1 1 4552.59 4347.67 194.54 o -4 1 1 38490.85 39315.04 635.14 o -3 1 1 6811.18 7094.76 190.41 o -2 1 1 16140.76 16538.49 342.52 o -1 1 1 4889.29 5027.66 89.31 o 0 1 1 12593.52 12865.16 264.24 o 1 1 1 5671.95 5827.45 179.86 o 2 1 1 30611.09 31833.90 597.73 o 3 1 1 42234.25 43829.40 809.22 o 4 1 1 98.09 134.11 45.90 o 5 1 1 2030.89 2010.25 156.24 o 6 1 1 6062.55 5834.24 253.11 o 7 1 1 6632.04 7132.09 372.59 o 8 1 1 1063.16 1092.77 245.66 o 9 1 1 334.29 231.36 168.49 o 10 1 1 94.29 12.99 151.96 o 11 1 1 242.84 178.50 198.50 o -12 2 1 2937.34 4656.21 735.81 o -11 2 1 378.43 729.83 297.68 o -10 2 1 645.27 555.88 191.10 o -9 2 1 492.56 767.97 166.53 o -8 2 1 2762.63 3510.06 336.62 o -7 2 1 1633.25 1896.87 166.28 o -6 2 1 8742.36 8556.95 299.71 o -5 2 1 35583.12 35229.75 882.57 o -4 2 1 915.67 969.46 110.96 o -3 2 1 3342.52 3146.48 123.00 o -2 2 1 8091.58 8466.35 169.92 o -1 2 1 42901.65 43607.89 465.74 o 0 2 1 32805.74 33597.70 490.86 o 1 2 1 159.26 146.49 42.18 o 2 2 1 2361.80 2112.07 104.65 o 3 2 1 6632.73 6820.95 212.65 o 4 2 1 30241.98 31453.71 650.81 o 5 2 1 1620.83 1763.61 138.17 o 6 2 1 8945.83 10184.13 542.54 o 7 2 1 1421.20 1647.03 317.74 o 8 2 1 295.70 322.72 145.37 o 9 2 1 183.42 254.68 160.43 o 10 2 1 1991.55 1845.68 358.44 o 11 2 1 5057.63 5245.99 542.56 o -12 3 1 1460.89 2135.90 580.77 o -11 3 1 863.24 574.78 322.50 o -10 3 1 7865.75 8012.96 550.69 o -9 3 1 8299.74 8599.11 441.52 o -8 3 1 1226.28 1338.50 195.13 o -7 3 1 2313.56 2558.77 215.83 o -6 3 1 2200.16 2372.47 194.18 o -5 3 1 33846.33 33949.39 731.57 o -4 3 1 7686.43 7754.61 256.79 o -3 3 1 3.65 10.19 24.86 o -2 3 1 157.82 173.75 29.98 o -1 3 1 350.74 306.31 33.75 o 0 3 1 157.76 202.77 34.64 o 1 3 1 30.48 58.20 28.59 o 2 3 1 734.43 788.81 74.26 o 3 3 1 41418.52 43455.05 708.92 o 4 3 1 16228.71 15940.83 377.71 o 5 3 1 404.63 360.39 80.20 o 6 3 1 673.29 799.13 140.74 o 7 3 1 2265.10 2537.68 320.44 o 8 3 1 17839.76 19071.42 1267.43 o 9 3 1 1067.71 1335.22 289.10 o 10 3 1 3095.97 3117.82 421.59 o 11 3 1 601.86 432.02 238.83 o -12 4 1 1373.81 1124.89 427.03 o -11 4 1 498.52 446.55 208.19 o -10 4 1 1270.05 1377.32 279.81 o -9 4 1 922.27 771.27 175.67 o -8 4 1 3325.05 3885.09 283.52 o -7 4 1 72.55 176.55 287.10 o -6 4 1 4391.37 4048.03 342.48 o -5 4 1 5449.98 5416.38 233.23 o -4 4 1 1969.04 1978.39 109.72 o -3 4 1 190.97 210.69 44.02 o -2 4 1 765.32 699.83 50.86 o -1 4 1 11966.44 12157.69 196.27 o 0 4 1 2361.13 2430.48 87.92 o 1 4 1 317.90 369.19 53.77 o 2 4 1 864.49 611.87 71.60 o 3 4 1 949.29 1069.44 111.35 o 4 4 1 8505.79 8230.85 347.36 o 5 4 1 3577.80 3460.86 240.09 o 6 4 1 2383.59 2557.03 217.09 o 7 4 1 2763.21 3022.47 382.01 o 8 4 1 115.95 173.73 99.53 o 9 4 1 2029.04 2104.63 358.76 o 10 4 1 10.18 -65.98 182.64 o 11 4 1 2744.05 2434.42 439.02 o -12 5 1 84.40 317.11 222.18 o -11 5 1 257.37 62.14 184.41 o -10 5 1 1641.30 1723.01 265.08 o -9 5 1 141.07 162.76 114.81 o -8 5 1 966.94 1024.42 246.10 o -7 5 1 492.32 288.79 135.16 o -6 5 1 10158.95 9919.04 556.33 o -5 5 1 46.58 67.44 50.60 o -4 5 1 1827.91 1454.07 169.29 o -3 5 1 571.06 618.84 63.26 o -2 5 1 11415.12 11470.47 206.67 o -1 5 1 4159.09 4272.43 124.05 o 0 5 1 14464.15 14970.05 254.00 o 1 5 1 5824.49 5768.70 201.68 o 2 5 1 2173.01 2196.50 130.12 o 3 5 1 2406.49 2230.75 177.74 o 4 5 1 7237.16 7272.29 231.51 o 5 5 1 5866.08 5405.38 603.73 o 6 5 1 110.13 61.85 68.57 o 7 5 1 452.73 526.37 142.17 o 8 5 1 1069.89 872.72 187.23 o 9 5 1 1121.06 1147.47 188.56 o 10 5 1 44.82 13.76 145.59 o 11 5 1 100.53 231.87 221.04 o -12 6 1 855.27 1165.37 331.23 o -11 6 1 37.95 0.79 177.36 o -10 6 1 122.21 89.04 112.56 o -9 6 1 2591.03 2896.08 420.84 o -8 6 1 1878.44 1814.62 329.74 o -7 6 1 1538.17 1757.53 319.27 o -6 6 1 4364.76 4375.35 372.54 o -5 6 1 760.24 748.08 145.94 o -4 6 1 74.31 63.98 39.90 o -3 6 1 6917.44 6703.53 168.51 o -2 6 1 10461.18 10314.90 207.76 o -1 6 1 7229.16 7372.43 177.73 o 0 6 1 7003.03 6671.86 165.75 o 1 6 1 13604.43 13660.03 319.49 o 2 6 1 583.16 588.19 149.24 o 3 6 1 545.09 672.36 133.00 o 4 6 1 457.70 405.94 131.43 o 5 6 1 4933.03 4459.92 302.37 o 6 6 1 20.29 61.61 76.51 o 7 6 1 4679.04 4754.70 444.48 o 8 6 1 1595.69 1717.68 260.21 o 9 6 1 133.69 177.14 134.61 o 10 6 1 21.63 13.64 152.35 o 11 6 1 3039.36 3262.28 504.62 o -12 7 1 36.71 -84.38 199.39 o -11 7 1 28.49 13.17 183.21 o -10 7 1 808.04 1001.95 239.58 o -9 7 1 7895.28 7919.06 523.71 o -8 7 1 7853.55 8192.41 449.10 o -7 7 1 33.34 156.62 94.90 o -6 7 1 498.01 664.92 158.35 o -5 7 1 7623.36 6975.70 351.70 o -4 7 1 38928.84 38989.86 976.86 o -3 7 1 968.92 937.52 78.54 o -2 7 1 19481.29 19256.43 306.24 o -1 7 1 10325.61 10728.68 252.45 o 0 7 1 22467.82 22869.88 412.34 o 1 7 1 5112.94 4900.42 238.29 o 2 7 1 17750.36 18009.18 526.41 o 3 7 1 39657.48 42082.46 898.83 o 4 7 1 1582.77 1663.90 351.41 o 5 7 1 610.56 725.29 144.16 o 6 7 1 1420.19 1646.80 236.30 o 7 7 1 11539.63 12616.12 588.70 o 8 7 1 5976.91 6050.88 426.85 o 9 7 1 2.53 36.14 121.25 o 10 7 1 113.11 411.85 303.52 o 11 7 1 35.41 -57.15 178.02 o -12 8 1 1561.01 1875.90 432.24 o -11 8 1 248.83 -22.48 262.06 o -10 8 1 1715.30 2049.47 404.86 o -9 8 1 259.76 411.15 167.50 o -8 8 1 4430.72 4472.48 336.36 o -7 8 1 5084.35 5298.69 368.73 o -6 8 1 4762.34 4690.27 288.61 o -5 8 1 26427.69 25218.88 669.55 o -4 8 1 361.64 496.61 66.67 o -3 8 1 18518.96 17958.66 315.96 o -2 8 1 451.41 529.54 69.14 o -1 8 1 88341.91 90085.09 1038.15 o 0 8 1 25931.88 25193.10 442.70 o 1 8 1 6742.51 6699.63 276.22 o 2 8 1 15159.70 14919.81 425.65 o 3 8 1 9252.17 9297.12 380.25 o 4 8 1 24330.84 23754.80 949.37 o 5 8 1 30.67 28.84 60.93 o 6 8 1 10972.55 11162.01 576.08 o 7 8 1 1553.98 1499.62 254.20 o 8 8 1 1309.11 1300.24 246.92 o 9 8 1 157.01 92.29 139.13 o 10 8 1 783.96 211.40 259.14 o 11 8 1 2029.12 2097.73 417.83 o -11 9 1 1027.21 1051.41 342.72 o -10 9 1 543.85 768.24 296.72 o -9 9 1 3595.56 4240.58 1015.39 o -8 9 1 116.61 13.86 100.12 o -7 9 1 3798.09 4054.11 290.25 o -6 9 1 1168.25 1128.79 169.53 o -5 9 1 4627.38 4471.06 252.59 o -4 9 1 3440.30 3304.15 134.82 o -3 9 1 696.70 741.76 66.62 o -2 9 1 4421.05 4331.36 164.12 o -1 9 1 2782.49 3000.77 135.25 o 0 9 1 6335.58 6366.29 308.64 o 1 9 1 3633.11 3545.63 214.12 o 2 9 1 309.62 375.27 87.27 o 3 9 1 4505.83 4140.95 265.05 o 4 9 1 2260.81 2283.13 310.30 o 5 9 1 3814.14 3937.62 514.78 o 6 9 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