#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203152.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_2203152_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Hotze, Anna C. G.' 'Caspers, Sabrine E.' 'Haasnoot, Jaap G.' 'Reedijk, Jan' 'Spek, Anthony L.' _publ_section_title ; \a-Dichlorobis(2-phenylazo-4,6-dimethylpyridine)ruthenium(II) chloroform solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m247 _journal_page_last m249 _journal_volume 60 _journal_year 2004 _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 107.295 _cell_angle_gamma 90.000 _cell_length_a 26.9860 _cell_length_b 18.4120 _cell_length_c 17.3650 _exptl_crystal_F_000 3624.00 _reflns_d_resolution_high 0.7711 _[local]_cod_data_source_file bt6402Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S2438C 200601 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 777.68 _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 2 0 0 55.48 17861.96 4989.44 o 4 0 0 2210.47 1330.26 66.12 o 6 0 0 2137.76 1631.82 50.61 o 8 0 0 4105.44 3591.20 144.62 o 10 0 0 3985.77 4351.15 115.58 o 12 0 0 142692.33 138407.28 1814.36 o 14 0 0 295.14 904.20 76.27 o 16 0 0 176408.63 174997.88 4678.85 o 18 0 0 22759.34 23512.38 401.22 o 20 0 0 31796.18 31378.10 644.82 o 22 0 0 10006.44 9929.28 419.89 o 24 0 0 5143.41 5060.43 302.10 o 26 0 0 4129.64 4144.95 309.62 o 28 0 0 12687.66 14050.05 686.52 o 30 0 0 90.09 225.86 345.52 o 32 0 0 331.36 676.81 400.40 o 1 1 0 1116.74 314.86 80.00 o 3 1 0 111528.62 104603.13 1299.64 o 5 1 0 79446.48 75262.02 921.13 o 7 1 0 720.27 1106.93 35.18 o 9 1 0 776.54 547.77 30.93 o 11 1 0 837.95 1026.20 35.34 o 13 1 0 10356.67 10241.17 136.70 o 15 1 0 24158.95 25613.03 321.61 o 17 1 0 16822.12 15707.56 217.44 o 19 1 0 14731.94 14259.47 294.95 o 21 1 0 6350.75 6043.13 167.26 o 23 1 0 2124.13 2068.10 134.81 o 25 1 0 1132.60 1198.16 145.20 o 27 1 0 145.53 512.07 186.46 o 29 1 0 1427.48 866.27 234.93 o 31 1 0 2686.93 3035.29 317.73 o 33 1 0 1867.00 2022.52 381.22 o 0 2 0 174819.59 177621.53 14054.88 o 2 2 0 15084.58 14205.17 295.68 o 4 2 0 34466.68 34632.13 709.47 o 6 2 0 16680.44 15144.27 156.45 o 8 2 0 6507.06 6167.29 137.98 o 10 2 0 47977.81 47485.54 720.01 o 12 2 0 37725.42 37019.23 334.53 o 14 2 0 23042.79 23936.86 290.41 o 16 2 0 52739.84 53313.56 601.21 o 18 2 0 18587.82 18255.82 236.05 o 20 2 0 6213.88 6019.60 131.95 o 22 2 0 12305.06 11362.24 261.13 o 24 2 0 4833.80 4839.08 215.24 o 26 2 0 646.58 387.53 144.53 o 28 2 0 3399.85 3337.37 241.63 o 30 2 0 2752.02 2483.45 269.37 o 32 2 0 471.16 483.00 314.70 o 1 3 0 18705.61 19417.16 190.15 o 3 3 0 414849.13 408494.56 4707.44 o 5 3 0 13053.54 15315.47 121.89 o 7 3 0 40.43 26.35 26.92 o 9 3 0 74430.01 70985.10 798.18 o 11 3 0 228.01 127.63 32.96 o 13 3 0 51565.03 50362.01 556.70 o 15 3 0 1705.43 1475.15 52.58 o 17 3 0 9497.60 8240.05 157.55 o 19 3 0 29903.91 29585.25 453.99 o 21 3 0 25838.21 25780.69 439.64 o 23 3 0 6187.17 6332.19 220.42 o 25 3 0 17923.33 18255.79 471.44 o 27 3 0 3.69 153.32 155.56 o 29 3 0 1235.38 1495.37 385.77 o 31 3 0 4571.56 5256.77 354.05 o 33 3 0 334.93 186.56 342.52 o 0 4 0 15232.94 15559.62 105.32 o 2 4 0 38687.01 39730.06 248.43 o 4 4 0 89630.98 96742.60 1195.13 o 6 4 0 7.51 18.60 25.28 o 8 4 0 42137.75 41121.79 359.76 o 10 4 0 1846.44 2106.15 77.85 o 12 4 0 393.93 328.28 48.26 o 14 4 0 16474.25 15066.08 189.14 o 16 4 0 51.13 175.62 52.35 o 18 4 0 1364.80 1449.94 99.92 o 20 4 0 12656.82 11812.94 227.90 o 22 4 0 3625.40 3059.73 167.14 o 24 4 0 1243.85 899.02 147.79 o 26 4 0 7580.11 7989.29 310.98 o 28 4 0 234.38 507.80 190.41 o 30 4 0 3032.43 3138.37 317.74 o 32 4 0 968.10 730.30 320.00 o 1 5 0 2.54 354.31 45.78 o 3 5 0 104947.06 105911.20 1102.59 o 5 5 0 78707.22 83433.34 847.76 o 7 5 0 74377.94 78626.90 750.84 o 9 5 0 167717.52 175283.61 1825.74 o 11 5 0 492.43 552.46 54.81 o 13 5 0 21541.56 21248.91 271.94 o 15 5 0 6369.32 5675.86 111.18 o 17 5 0 552.10 676.53 97.51 o 19 5 0 17324.04 17056.64 322.98 o 21 5 0 13228.26 13085.86 274.61 o 23 5 0 4.15 72.70 120.38 o 25 5 0 16412.25 17371.84 467.73 o 27 5 0 151.54 184.40 168.75 o 29 5 0 747.09 483.96 261.57 o 31 5 0 388.79 644.00 285.99 o 0 6 0 257211.70 256875.70 3254.01 o 2 6 0 1539.72 2123.26 52.94 o 4 6 0 18166.65 17802.89 193.32 o 6 6 0 57473.47 53703.36 552.27 o 8 6 0 110732.70 111703.46 1258.27 o 10 6 0 12593.30 12421.81 142.92 o 12 6 0 137.20 54.66 39.04 o 14 6 0 4226.57 3368.86 80.21 o 16 6 0 18135.26 17933.67 245.55 o 18 6 0 16756.50 15966.95 315.92 o 20 6 0 30063.60 29701.03 512.23 o 22 6 0 20504.23 19941.74 418.56 o 24 6 0 178.36 217.46 123.94 o 26 6 0 4345.58 4378.52 253.95 o 28 6 0 3501.83 3555.08 296.59 o 30 6 0 0.97 114.19 264.67 o 32 6 0 48.17 33.34 351.33 o 1 7 0 48095.73 48496.96 505.20 o 3 7 0 12958.20 12151.86 154.71 o 5 7 0 200247.33 206251.22 2143.50 o 7 7 0 97944.48 99158.20 872.30 o 9 7 0 25712.74 29656.56 360.29 o 11 7 0 47699.71 44543.31 455.18 o 13 7 0 3867.96 3653.59 89.88 o 15 7 0 497.75 585.29 70.99 o 17 7 0 13657.04 13485.47 202.11 o 19 7 0 90.94 145.18 81.40 o 21 7 0 1743.17 2027.15 146.69 o 23 7 0 39555.74 41228.24 865.50 o 25 7 0 3192.33 2887.81 202.68 o 27 7 0 9278.19 8883.13 361.99 o 29 7 0 1027.99 1100.18 264.16 o 31 7 0 77.13 522.38 306.91 o 0 8 0 68857.30 72778.69 1089.05 o 2 8 0 39.22 49.20 36.06 o 4 8 0 18798.07 19307.04 233.10 o 6 8 0 21087.58 22341.41 249.36 o 8 8 0 11644.44 13214.54 182.95 o 10 8 0 74.60 44.79 39.75 o 12 8 0 13975.67 13503.17 198.17 o 14 8 0 2400.26 2438.76 92.70 o 16 8 0 16822.54 16276.21 270.71 o 18 8 0 2665.46 2341.95 114.30 o 20 8 0 7873.09 7153.19 197.22 o 22 8 0 1668.84 1486.55 129.87 o 24 8 0 2679.66 2214.64 230.13 o 26 8 0 22.41 276.51 239.53 o 28 8 0 1687.36 1107.52 250.73 o 30 8 0 1055.55 1188.98 296.76 o 1 9 0 601.47 259.39 43.67 o 3 9 0 30318.89 28746.05 329.24 o 5 9 0 45365.90 48074.23 546.11 o 7 9 0 35905.51 37748.62 415.00 o 9 9 0 3009.09 3785.59 101.27 o 11 9 0 44302.89 43275.47 599.20 o 13 9 0 1408.74 1318.67 77.75 o 15 9 0 5.43 70.77 69.50 o 17 9 0 20490.85 20006.04 311.28 o 19 9 0 6535.52 6369.58 241.04 o 21 9 0 1215.03 1342.43 134.41 o 23 9 0 25569.08 24377.51 510.90 o 25 9 0 3078.08 2794.88 219.39 o 27 9 0 1094.24 542.44 266.70 o 29 9 0 1455.87 1547.28 354.07 o 0 10 0 1109.01 2034.63 98.05 o 2 10 0 69195.84 69309.56 663.66 o 4 10 0 65367.80 65968.00 734.43 o 6 10 0 1103.98 788.26 57.01 o 8 10 0 34273.93 34066.57 545.83 o 10 10 0 10090.68 10447.00 182.48 o 12 10 0 1375.33 1467.01 65.76 o 14 10 0 44496.95 44214.57 753.35 o 16 10 0 1828.41 2090.77 106.23 o 18 10 0 1401.31 1390.78 100.57 o 20 10 0 21043.56 20458.05 441.13 o 22 10 0 8904.26 8460.24 290.69 o 24 10 0 2514.29 2403.97 230.22 o 26 10 0 8464.51 8433.70 351.40 o 28 10 0 80.11 410.46 262.91 o 30 10 0 6551.13 6418.16 480.93 o 1 11 0 1130.09 1399.31 75.24 o 3 11 0 49.63 88.92 52.94 o 5 11 0 755.11 862.07 69.07 o 7 11 0 1153.95 1169.75 79.32 o 9 11 0 154.36 397.31 68.73 o 11 11 0 311.24 344.37 61.24 o 13 11 0 731.35 626.14 59.19 o 15 11 0 2714.16 2438.76 87.22 o 17 11 0 199.90 186.84 86.61 o 19 11 0 421.94 373.63 126.84 o 21 11 0 60.09 317.19 133.45 o 23 11 0 500.32 457.53 160.70 o 25 11 0 168.08 230.43 261.25 o 27 11 0 36.62 227.77 240.98 o 29 11 0 43.20 237.41 355.97 o 0 12 0 33379.63 33137.78 498.88 o 2 12 0 120356.25 124184.40 1330.96 o 4 12 0 24737.77 26209.90 334.11 o 6 12 0 382.21 286.87 65.28 o 8 12 0 19850.52 19110.80 291.43 o 10 12 0 4799.98 4661.72 128.61 o 12 12 0 1536.50 1663.20 87.66 o 14 12 0 92095.69 92145.46 1308.73 o 16 12 0 1053.06 946.75 89.88 o 18 12 0 784.61 1137.15 127.57 o 20 12 0 31383.60 31341.86 630.91 o 22 12 0 5158.12 5345.08 328.01 o 24 12 0 1198.91 783.05 205.10 o 26 12 0 9728.47 8834.94 463.09 o 28 12 0 496.03 467.96 344.30 o 1 13 0 19477.13 19245.05 291.56 o 3 13 0 26760.27 26304.07 350.33 o 5 13 0 28863.82 29300.98 380.90 o 7 13 0 20339.53 19966.34 317.94 o 9 13 0 8684.31 8573.89 178.35 o 11 13 0 1072.99 928.77 76.77 o 13 13 0 1788.73 1509.91 91.43 o 15 13 0 20.01 86.28 100.60 o 17 13 0 36452.06 36198.72 720.01 o 19 13 0 14302.51 14398.37 351.91 o 21 13 0 6378.34 6690.24 280.79 o 23 13 0 13692.11 13050.63 425.21 o 25 13 0 12.41 152.95 204.32 o 27 13 0 907.96 1107.58 406.33 o 0 14 0 13123.76 13455.71 389.65 o 2 14 0 6034.14 6363.28 149.15 o 4 14 0 5757.70 5612.69 142.17 o 6 14 0 5570.08 5389.93 137.25 o 8 14 0 6480.10 6538.32 161.72 o 10 14 0 310.60 307.74 83.52 o 12 14 0 6581.73 5940.36 150.98 o 14 14 0 2227.51 2092.79 146.47 o 16 14 0 4990.51 4842.02 181.89 o 18 14 0 438.72 436.80 157.14 o 20 14 0 1331.47 1050.60 179.90 o 22 14 0 801.65 927.32 220.96 o 24 14 0 65.36 286.43 262.32 o 26 14 0 1096.43 804.47 318.12 o 1 15 0 20589.61 20867.27 371.72 o 3 15 0 8346.02 8526.58 205.92 o 5 15 0 37811.46 39066.31 618.90 o 7 15 0 38317.18 38903.15 556.21 o 9 15 0 8685.53 8861.15 221.71 o 11 15 0 29813.44 29808.64 462.68 o 13 15 0 3847.09 4043.63 167.36 o 15 15 0 34.87 413.66 155.85 o 17 15 0 14719.93 14589.60 414.05 o 19 15 0 4.07 135.35 182.46 o 21 15 0 1682.48 1499.95 217.84 o 23 15 0 16803.18 16212.82 543.46 o 25 15 0 26.34 284.50 288.94 o 0 16 0 45015.89 44848.61 1176.98 o 2 16 0 7858.55 7855.49 227.01 o 4 16 0 6490.14 6292.64 214.54 o 6 16 0 8884.72 8333.50 231.34 o 8 16 0 181.01 232.55 126.07 o 10 16 0 2249.81 2053.83 142.87 o 12 16 0 3163.75 3042.96 158.39 o 14 16 0 10446.65 9931.41 288.76 o 16 16 0 8455.87 8226.85 337.62 o 18 16 0 6.65 97.69 198.55 o 20 16 0 19076.88 18608.78 529.45 o 22 16 0 4197.62 3849.99 299.37 o 24 16 0 71.15 298.44 408.86 o 1 17 0 602.38 474.02 151.24 o 3 17 0 4020.53 3771.57 183.64 o 5 17 0 8454.17 8599.05 274.06 o 7 17 0 10520.72 10306.74 312.11 o 9 17 0 8699.96 8679.09 279.09 o 11 17 0 10453.61 10713.48 280.58 o 13 17 0 1296.80 891.73 188.79 o 15 17 0 2070.42 1930.66 215.93 o 17 17 0 98.52 232.02 183.20 o 19 17 0 1769.24 1335.14 246.29 o 21 17 0 2901.44 1985.87 290.24 o 23 17 0 4806.39 4415.55 423.29 o 0 18 0 672.08 695.42 215.42 o 2 18 0 12251.15 12158.32 391.14 o 4 18 0 4591.66 4863.41 222.07 o 6 18 0 8100.67 7910.06 279.25 o 8 18 0 10251.22 9970.69 356.11 o 10 18 0 239.32 267.22 185.63 o 12 18 0 1486.26 1577.24 201.07 o 14 18 0 11959.33 12054.06 364.20 o 16 18 0 205.37 250.50 196.15 o 18 18 0 12.50 209.82 223.53 o 20 18 0 9950.46 9520.37 471.98 o 1 19 0 1107.66 1215.66 171.80 o 3 19 0 21155.64 21907.87 541.10 o 5 19 0 1.92 158.60 192.59 o 7 19 0 4284.29 4126.81 270.94 o 9 19 0 9358.65 8948.06 354.33 o 11 19 0 1024.76 958.03 197.05 o 13 19 0 9133.00 9437.67 403.94 o 15 19 0 445.57 297.18 216.00 o 17 19 0 1615.98 1260.85 248.69 o 19 19 0 6977.79 6534.18 411.82 o 0 20 0 10976.72 10725.18 478.30 o 2 20 0 6994.37 6650.39 324.71 o 4 20 0 557.67 502.06 215.96 o 6 20 0 6027.97 5983.70 357.41 o 8 20 0 22.67 89.90 235.07 o 10 20 0 3177.06 3230.01 315.42 o 12 20 0 765.88 453.19 235.82 o 14 20 0 4641.19 4156.64 296.59 o 16 20 0 4514.12 3632.00 353.13 o 18 20 0 1592.61 1156.30 306.94 o 1 21 0 2135.51 1961.05 284.24 o 3 21 0 9947.95 9034.24 376.00 o 5 21 0 853.95 893.82 259.72 o 7 21 0 1028.82 908.33 298.99 o 9 21 0 3706.73 4172.62 371.32 o 11 21 0 3135.16 2941.36 315.03 o 13 21 0 940.53 544.45 326.58 o 15 21 0 10.89 430.23 280.43 o 0 22 0 31870.89 33736.13 1451.37 o 2 22 0 1281.41 1660.00 392.23 o 4 22 0 366.56 205.76 275.59 o 6 22 0 18182.13 17939.89 655.32 o 8 22 0 2578.59 2468.36 346.79 o 10 22 0 3427.40 2890.24 343.64 o 12 22 0 12045.14 11252.73 568.75 o 1 23 0 934.96 622.39 327.90 o 3 23 0 5139.05 6464.09 427.71 o 5 23 0 80.52 175.68 322.03 o 7 23 0 443.11 3.76 389.20 o -33 1 1 0.84 300.05 340.16 o -31 1 1 12110.03 13421.61 503.47 o -29 1 1 284.56 193.62 170.08 o -27 1 1 3313.73 3660.49 227.11 o -25 1 1 755.48 1343.16 265.74 o -23 1 1 5616.12 6076.59 209.57 o -21 1 1 8054.83 7813.26 218.44 o -19 1 1 68307.87 68975.99 866.04 o -17 1 1 3970.73 3921.95 108.27 o -15 1 1 103270.09 106449.38 1111.56 o -13 1 1 52257.55 53480.89 426.51 o -11 1 1 3554.50 3692.74 84.63 o -9 1 1 8080.89 8095.40 77.50 o -7 1 1 753.14 698.61 34.78 o -5 1 1 815.43 759.91 45.39 o -3 1 1 604780.56 608530.13 15546.57 o -1 1 1 25445.02 25831.89 473.59 o 1 1 1 102669.19 97267.59 408.56 o 3 1 1 304260.09 293022.09 7588.34 o 5 1 1 2025.42 1588.43 49.95 o 7 1 1 4449.44 4720.84 103.77 o 9 1 1 6514.49 6076.25 125.48 o 11 1 1 414.68 420.97 46.35 o 13 1 1 84002.33 84803.71 933.36 o 15 1 1 9260.54 8832.40 138.92 o 17 1 1 90.41 99.60 52.70 o 19 1 1 67347.27 70665.91 1041.55 o 21 1 1 1954.09 1911.04 102.58 o 23 1 1 6441.39 6506.85 226.70 o 25 1 1 17447.22 19370.70 496.37 o 27 1 1 1380.74 1170.05 191.52 o 29 1 1 0.45 119.25 215.82 o 31 1 1 12976.69 14415.24 676.26 o -32 2 1 502.73 374.48 279.80 o -30 2 1 895.84 1280.59 237.24 o -28 2 1 1870.50 2283.30 222.67 o -26 2 1 56.97 58.73 128.81 o -24 2 1 7384.17 7091.35 258.46 o -22 2 1 13721.86 14136.14 288.44 o -20 2 1 42672.58 44161.37 600.02 o -18 2 1 18270.29 18232.38 225.44 o -16 2 1 11232.89 10898.93 159.80 o -14 2 1 12374.71 11590.61 167.15 o -12 2 1 45787.70 45079.95 476.13 o -10 2 1 10887.89 10801.65 123.73 o -8 2 1 7865.50 7596.17 116.59 o -6 2 1 4290.04 4720.48 74.67 o -4 2 1 1.44 17.30 15.46 o -2 2 1 1012.07 1073.16 56.79 o 2 2 1 29981.52 33597.22 252.77 o 4 2 1 134096.59 131152.19 1193.03 o 6 2 1 75107.13 76800.87 834.18 o 8 2 1 665.99 713.38 40.14 o 10 2 1 389.08 400.67 40.11 o 12 2 1 15365.08 14232.84 178.12 o 14 2 1 181.56 91.39 39.83 o 16 2 1 63027.18 63392.23 693.95 o 18 2 1 687.52 622.33 63.86 o 20 2 1 4772.11 4647.51 132.70 o 22 2 1 24522.96 25525.16 520.17 o 24 2 1 556.61 595.66 147.42 o 26 2 1 924.18 976.02 177.14 o 28 2 1 10163.28 11116.15 369.90 o 30 2 1 3891.53 3776.20 315.42 o 32 2 1 1.62 130.10 281.52 o -33 3 1 2048.82 2283.25 364.05 o -31 3 1 150.64 465.68 288.65 o -29 3 1 4339.47 4297.72 263.81 o -27 3 1 443.71 340.11 171.73 o -25 3 1 628.33 503.97 157.73 o -23 3 1 5.26 86.38 138.94 o -21 3 1 122.15 137.40 74.98 o -19 3 1 3058.48 3059.69 84.72 o -17 3 1 34562.49 34232.86 474.53 o -15 3 1 3718.88 4506.30 82.48 o -13 3 1 8450.02 7792.82 85.17 o -11 3 1 11945.94 13224.78 234.24 o -9 3 1 6785.53 6635.40 93.42 o -7 3 1 7052.92 8026.91 78.46 o -5 3 1 169454.30 171654.88 2105.44 o -3 3 1 24.15 2.71 92.91 o -1 3 1 217.07 367.03 176.76 o 1 3 1 177167.13 174187.95 1307.49 o 3 3 1 5.03 28.68 53.10 o 5 3 1 18481.45 18097.23 155.94 o 7 3 1 31226.83 32238.83 334.59 o 9 3 1 25132.92 28039.10 360.02 o 11 3 1 20477.24 21001.40 198.56 o 13 3 1 5366.32 5196.31 101.95 o 15 3 1 1665.33 1361.24 67.04 o 17 3 1 7208.45 6751.46 121.92 o 19 3 1 1236.14 1125.01 92.34 o 21 3 1 592.77 613.53 122.77 o 23 3 1 15.20 106.28 120.67 o 25 3 1 284.89 130.07 154.59 o 27 3 1 1333.16 1312.78 249.31 o 29 3 1 4898.17 4547.98 335.69 o 31 3 1 73.75 218.48 274.95 o -32 4 1 90.23 266.45 356.26 o -30 4 1 260.68 56.15 234.39 o -28 4 1 5233.00 5710.79 266.53 o -26 4 1 44.12 46.64 146.22 o -24 4 1 3594.50 3385.39 337.45 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