#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015600.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_2015600_Fobs loop_ _publ_author_name 'Li, Zhi-Feng' 'Xie, Hong-Zhen' 'Zheng, Yue-Qing' _publ_section_title ; catena-Poly[bis[(1,10-phenanthroline)nickel(II)]-\m-3,6-dicarboxycyclohexane-1,2,4,5-tetracarboxylato] ; _journal_coeditor_code GD3041 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m455 _journal_page_last m457 _journal_volume 62 _journal_year 2006 _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 92.492 _cell_angle_gamma 90.000 _cell_length_a 22.0180 _cell_length_b 8.9600 _cell_length_c 16.3710 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file gd3041Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ni2(C12H8N2)2(C12H7O12) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.22 _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 33441.48 33349.93 398.11 o 4 0 0 10896.10 9510.09 312.56 o 6 0 0 12624.71 12409.34 436.22 o 8 0 0 8605.96 8969.87 399.58 o 10 0 0 89046.84 89169.44 1232.59 o 12 0 0 526.46 967.84 51.18 o 14 0 0 3844.50 3441.49 143.85 o 16 0 0 12423.13 11634.01 401.62 o 18 0 0 227.18 271.79 59.94 o 20 0 0 5453.73 5038.28 213.85 o 22 0 0 11671.47 10699.50 249.97 o 24 0 0 1037.74 931.17 109.96 o 26 0 0 2003.25 2119.00 125.77 o 28 0 0 54.28 141.09 87.04 o 1 1 0 15892.27 16181.23 416.29 o 3 1 0 42991.08 44133.20 1458.53 o 5 1 0 42502.71 41429.95 605.83 o 7 1 0 496.27 438.04 23.60 o 9 1 0 40783.09 42175.06 710.01 o 11 1 0 6553.65 6486.79 164.65 o 13 1 0 94.47 70.26 25.44 o 15 1 0 7569.29 7424.69 342.98 o 17 1 0 1428.77 1593.07 51.36 o 19 1 0 67.17 100.46 40.60 o 21 1 0 5665.35 5317.15 137.66 o 23 1 0 161.90 134.39 30.79 o 25 1 0 2698.15 2720.05 93.50 o 27 1 0 1165.62 1140.78 83.10 o 0 2 0 44.97 77.57 24.62 o 2 2 0 15.14 44.08 24.99 o 4 2 0 267.02 252.90 30.62 o 6 2 0 6429.68 6742.96 234.49 o 8 2 0 14924.00 15458.50 541.49 o 10 2 0 250.60 336.11 39.01 o 12 2 0 703.49 836.96 52.67 o 14 2 0 108.95 140.29 41.21 o 16 2 0 53.78 96.58 43.28 o 18 2 0 110.05 64.80 47.30 o 20 2 0 2.34 5.03 45.23 o 22 2 0 30.66 18.31 37.60 o 24 2 0 27.32 -11.64 91.18 o 26 2 0 47.63 73.55 70.06 o 28 2 0 215.53 232.40 96.73 o 1 3 0 17953.12 19344.47 876.76 o 3 3 0 24600.45 22188.25 701.89 o 5 3 0 6260.57 5467.05 219.03 o 7 3 0 225.97 332.88 37.48 o 9 3 0 22054.87 21186.24 625.35 o 11 3 0 24729.34 24541.39 648.82 o 13 3 0 684.75 847.79 60.41 o 15 3 0 3112.23 3095.11 137.27 o 17 3 0 44.00 111.88 42.03 o 19 3 0 3725.97 3750.96 127.02 o 21 3 0 5995.10 5905.51 183.77 o 23 3 0 106.29 193.94 79.73 o 25 3 0 1396.52 1545.48 127.45 o 27 3 0 234.35 232.70 94.42 o 0 4 0 21512.15 20655.72 683.48 o 2 4 0 9166.59 8722.62 313.19 o 4 4 0 10184.26 10186.52 490.84 o 6 4 0 20380.61 19852.08 651.68 o 8 4 0 536.74 493.03 52.24 o 10 4 0 328.06 363.15 48.97 o 12 4 0 208.43 83.50 45.41 o 14 4 0 9590.99 8887.77 360.58 o 16 4 0 14434.25 15157.29 397.45 o 18 4 0 220.93 234.56 51.81 o 20 4 0 2184.24 2174.73 84.45 o 22 4 0 1787.31 1649.60 125.13 o 24 4 0 11.13 4.84 83.61 o 26 4 0 1367.12 1355.15 118.55 o 1 5 0 1677.81 1798.12 55.60 o 3 5 0 886.47 866.87 57.99 o 5 5 0 3532.99 3481.55 128.27 o 7 5 0 3441.86 3554.32 132.27 o 9 5 0 89.54 80.30 45.80 o 11 5 0 0.92 0.27 46.79 o 13 5 0 11.69 -22.91 47.60 o 15 5 0 855.07 889.02 68.84 o 17 5 0 852.59 943.40 69.40 o 19 5 0 173.99 130.66 45.96 o 21 5 0 0.60 -9.35 87.42 o 23 5 0 68.14 105.75 87.98 o 25 5 0 68.42 172.54 84.69 o 0 6 0 28522.19 29849.32 728.76 o 2 6 0 10145.08 11695.20 461.39 o 4 6 0 562.51 695.53 68.24 o 6 6 0 7621.06 8078.53 392.09 o 8 6 0 645.00 662.55 65.95 o 10 6 0 5055.54 4919.57 189.98 o 12 6 0 1277.14 1280.08 78.38 o 14 6 0 419.99 465.66 59.46 o 16 6 0 6065.11 6283.30 216.53 o 18 6 0 447.91 416.15 52.97 o 20 6 0 1195.93 1144.31 110.12 o 22 6 0 305.91 329.85 86.86 o 24 6 0 142.14 197.47 90.57 o 1 7 0 369.46 426.79 45.92 o 3 7 0 5134.65 4787.88 174.77 o 5 7 0 20388.12 20719.32 508.85 o 7 7 0 3892.48 3494.26 127.15 o 9 7 0 4791.83 5202.44 251.69 o 11 7 0 6915.77 7276.45 279.29 o 13 7 0 1642.32 1593.74 84.21 o 15 7 0 5484.23 5276.29 194.89 o 17 7 0 255.46 361.86 86.29 o 19 7 0 533.36 490.78 94.23 o 21 7 0 126.77 149.79 88.41 o 0 8 0 1226.79 1228.18 88.30 o 2 8 0 1079.41 1169.16 79.89 o 4 8 0 143.30 114.32 55.37 o 6 8 0 521.85 596.11 61.84 o 8 8 0 795.65 648.38 67.27 o 10 8 0 842.40 918.26 72.74 o 12 8 0 115.13 187.10 50.19 o 14 8 0 422.44 479.13 120.78 o 16 8 0 1703.73 1508.06 125.94 o 18 8 0 527.48 402.66 104.84 o 20 8 0 531.25 506.41 107.32 o 1 9 0 555.35 559.12 66.12 o 3 9 0 543.00 568.19 72.59 o 5 9 0 1348.20 1189.59 75.44 o 7 9 0 213.00 193.10 49.46 o 9 9 0 652.18 452.89 87.74 o 11 9 0 583.93 836.98 114.87 o 13 9 0 0.75 81.84 102.25 o 15 9 0 18.62 89.03 93.59 o 17 9 0 243.59 178.08 110.03 o 0 10 0 6695.27 6582.72 210.53 o 2 10 0 1304.32 1310.04 117.68 o 4 10 0 2742.66 2985.04 168.18 o 6 10 0 4455.42 4490.05 177.15 o 8 10 0 21.46 -26.30 73.58 o 10 10 0 714.65 631.34 117.61 o 12 10 0 71.95 13.92 85.42 o 14 10 0 3128.66 3274.40 174.53 o 1 11 0 859.73 728.35 79.49 o 3 11 0 458.14 489.10 103.13 o 5 11 0 1907.61 2062.88 167.16 o 7 11 0 16.54 213.26 84.05 o 9 11 0 2636.60 2347.35 155.68 o -27 1 1 89.96 33.44 55.23 o -25 1 1 3785.78 3768.55 158.75 o -23 1 1 5055.30 5052.35 324.68 o -21 1 1 146.38 141.09 30.25 o -19 1 1 1728.29 1729.62 77.68 o -17 1 1 332.86 323.27 41.64 o -15 1 1 899.49 892.65 41.59 o -13 1 1 3791.31 3317.76 95.56 o -11 1 1 176.15 134.29 24.96 o -9 1 1 2467.54 2153.49 67.61 o -7 1 1 15548.32 15865.92 617.43 o -5 1 1 33081.07 32170.37 720.87 o -3 1 1 12660.95 12211.10 558.74 o -1 1 1 3996.78 4138.97 88.83 o 1 1 1 52031.18 52018.71 525.78 o 3 1 1 8009.86 8051.81 245.24 o 5 1 1 22765.19 22397.23 747.82 o 7 1 1 14595.63 14448.61 605.31 o 9 1 1 1705.85 2235.44 153.56 o 11 1 1 13697.47 14404.81 589.12 o 13 1 1 1367.44 1337.69 84.32 o 15 1 1 636.48 557.11 37.84 o 17 1 1 2124.09 2051.26 57.83 o 19 1 1 653.13 589.25 61.68 o 21 1 1 2710.08 2677.20 67.96 o 23 1 1 2019.13 1838.93 50.81 o 25 1 1 933.14 870.67 76.41 o 27 1 1 2762.74 3048.20 112.86 o -28 2 1 331.51 74.16 74.60 o -26 2 1 960.45 985.95 101.03 o -24 2 1 2165.45 2213.85 118.01 o -22 2 1 99.79 106.68 65.03 o -20 2 1 4261.54 4176.69 188.89 o -18 2 1 585.09 584.95 57.97 o -16 2 1 4383.68 4109.42 159.44 o -14 2 1 17244.60 15641.85 473.29 o -12 2 1 205.71 254.37 41.09 o -10 2 1 32667.72 32774.72 752.01 o -8 2 1 33952.95 34789.27 786.47 o -6 2 1 3588.40 3948.14 181.96 o -4 2 1 36104.38 36330.39 795.07 o -2 2 1 12621.60 13221.54 500.18 o 0 2 1 27166.02 29696.21 497.11 o 2 2 1 1519.14 1535.42 61.16 o 4 2 1 936.33 963.00 41.38 o 6 2 1 15125.44 14961.30 562.85 o 8 2 1 8229.37 7739.46 283.57 o 10 2 1 13015.60 14003.25 516.02 o 12 2 1 8827.59 7536.41 380.90 o 14 2 1 39.10 23.80 40.84 o 16 2 1 7219.69 7007.81 309.62 o 18 2 1 6688.41 7106.87 267.07 o 20 2 1 316.73 243.88 49.25 o 22 2 1 1566.09 1404.97 69.55 o 24 2 1 337.51 309.40 87.99 o 26 2 1 2078.75 1917.52 125.87 o 28 2 1 376.83 287.58 95.69 o -27 3 1 3.26 -59.07 119.20 o -25 3 1 613.83 688.70 95.09 o -23 3 1 529.74 470.20 93.42 o -21 3 1 555.95 469.30 52.34 o -19 3 1 69.57 139.50 43.27 o -17 3 1 1.91 38.29 46.41 o -15 3 1 228.09 85.64 45.44 o -13 3 1 952.00 908.29 60.78 o -11 3 1 32.16 5.67 37.88 o -9 3 1 3849.83 3969.05 171.11 o -7 3 1 4066.98 4455.11 187.81 o -5 3 1 184.21 281.19 35.65 o -3 3 1 3740.65 3661.88 161.66 o -1 3 1 1.82 5.30 21.45 o 1 3 1 1057.29 990.31 34.26 o 3 3 1 201.43 262.29 38.67 o 5 3 1 72.01 153.79 33.04 o 7 3 1 1073.09 1280.90 53.73 o 9 3 1 4112.21 4289.55 178.12 o 11 3 1 1503.23 1514.12 67.08 o 13 3 1 1013.53 1035.52 60.90 o 15 3 1 157.17 153.39 44.47 o 17 3 1 65.36 52.81 45.74 o 19 3 1 290.81 286.16 50.53 o 21 3 1 1161.79 1096.26 62.50 o 23 3 1 332.57 387.35 77.80 o 25 3 1 15.73 -64.79 82.14 o 27 3 1 230.68 368.02 93.79 o -26 4 1 2.89 109.35 76.81 o -24 4 1 202.75 310.21 108.04 o -22 4 1 1105.94 839.69 91.83 o -20 4 1 4492.99 4514.15 179.92 o -18 4 1 212.17 318.76 50.51 o -16 4 1 2022.21 2093.54 91.97 o -14 4 1 18538.07 17681.98 467.79 o -12 4 1 355.79 418.34 51.84 o -10 4 1 10657.30 11065.07 443.64 o -8 4 1 4267.40 4014.60 165.45 o -6 4 1 2649.31 3019.22 138.87 o -4 4 1 17596.53 20115.48 642.20 o -2 4 1 3348.97 3661.38 146.30 o 0 4 1 749.42 663.53 70.39 o 2 4 1 11507.99 10586.50 506.72 o 4 4 1 1946.49 2038.46 87.01 o 6 4 1 8554.94 9375.67 468.80 o 8 4 1 7434.91 7481.88 271.33 o 10 4 1 119.36 149.19 47.92 o 12 4 1 3755.69 3616.77 137.81 o 14 4 1 2068.39 2070.83 91.39 o 16 4 1 12215.84 12958.58 354.59 o 18 4 1 4586.26 4876.49 213.09 o 20 4 1 14.42 20.18 42.67 o 22 4 1 1039.76 829.92 96.22 o 24 4 1 2.46 54.34 80.07 o 26 4 1 817.91 1005.09 121.58 o -25 5 1 3022.25 2756.55 175.42 o -23 5 1 731.04 887.81 104.96 o -21 5 1 2430.09 2409.04 134.65 o -19 5 1 4854.97 4717.14 175.05 o -17 5 1 3785.42 3827.17 127.54 o -15 5 1 11998.56 11738.98 350.11 o -13 5 1 3664.88 3411.82 131.78 o -11 5 1 3337.56 3213.92 119.06 o -9 5 1 9023.00 8946.59 400.59 o -7 5 1 493.13 575.97 55.11 o -5 5 1 36555.46 38600.35 852.66 o -3 5 1 11110.90 9801.68 464.63 o -1 5 1 2447.73 2269.84 151.22 o 1 5 1 20294.24 20703.98 463.57 o 3 5 1 821.98 743.03 55.90 o 5 5 1 5720.80 5698.05 226.51 o 7 5 1 21353.22 20719.06 629.42 o 9 5 1 102.99 91.13 47.54 o 11 5 1 14919.20 15864.59 489.46 o 13 5 1 1069.59 1108.24 70.41 o 15 5 1 2173.40 2008.84 86.01 o 17 5 1 11636.76 11445.59 298.84 o 19 5 1 1249.05 1320.58 70.52 o 21 5 1 11602.12 11033.95 234.61 o 23 5 1 3670.29 3774.01 162.89 o 25 5 1 115.07 110.40 95.54 o -24 6 1 268.86 384.32 95.97 o -22 6 1 49.62 84.88 96.44 o -20 6 1 1691.99 1937.83 143.95 o -18 6 1 4208.16 4178.37 156.62 o -16 6 1 743.63 769.15 65.55 o -14 6 1 2289.37 2330.50 90.14 o -12 6 1 60.69 58.36 49.03 o -10 6 1 7456.25 7608.90 339.60 o -8 6 1 8923.57 8879.43 372.68 o -6 6 1 4020.02 4430.54 163.25 o -4 6 1 6883.08 6229.68 221.60 o -2 6 1 107.91 168.70 57.46 o 0 6 1 13956.23 14016.98 372.66 o 2 6 1 4045.24 4032.92 172.06 o 4 6 1 52.35 58.97 50.01 o 6 6 1 18703.46 18478.61 557.41 o 8 6 1 3473.12 3228.48 133.12 o 10 6 1 2937.66 3184.06 121.70 o 12 6 1 2570.74 2438.21 97.65 o 14 6 1 2571.56 2491.31 96.04 o 16 6 1 11979.83 12506.46 290.09 o 18 6 1 1198.10 1275.36 100.23 o 20 6 1 391.72 543.06 107.99 o 22 6 1 728.00 647.77 113.80 o 24 6 1 165.43 349.77 119.80 o -21 7 1 91.44 78.87 85.83 o -19 7 1 12.98 26.63 65.28 o -17 7 1 623.45 628.21 91.00 o -15 7 1 363.31 382.65 55.20 o -13 7 1 6.47 101.43 42.49 o -11 7 1 3.98 9.14 43.71 o -9 7 1 219.53 227.49 56.13 o -7 7 1 110.01 103.68 64.24 o -5 7 1 724.36 886.01 73.27 o -3 7 1 5.87 30.05 47.84 o -1 7 1 35.66 118.89 39.88 o 1 7 1 213.45 209.57 39.20 o 3 7 1 35.94 84.37 48.89 o 5 7 1 175.40 168.99 53.68 o 7 7 1 390.92 465.43 59.00 o 9 7 1 67.39 35.71 49.43 o 11 7 1 1058.79 1144.84 76.11 o 13 7 1 251.07 229.56 54.99 o 15 7 1 19.13 -9.51 45.69 o 17 7 1 459.50 258.11 77.84 o 19 7 1 25.02 46.41 83.96 o 21 7 1 52.21 44.44 76.08 o -20 8 1 2117.06 2116.59 170.25 o -18 8 1 931.34 897.43 113.81 o -16 8 1 3378.84 2969.77 152.93 o -14 8 1 1130.63 1269.38 125.11 o -12 8 1 377.25 348.17 54.99 o -10 8 1 3269.74 3093.46 110.18 o -8 8 1 2912.46 2846.78 102.28 o -6 8 1 725.37 716.49 67.90 o -4 8 1 1042.25 1178.84 80.42 o -2 8 1 7.83 2.52 49.83 o 0 8 1 12273.73 12741.14 262.83 o 2 8 1 13863.85 13591.83 373.58 o 4 8 1 700.87 618.57 66.11 o 6 8 1 4125.72 4101.21 138.40 o 8 8 1 24.17 21.45 48.64 o 10 8 1 4044.37 3703.77 112.51 o 12 8 1 3553.00 3504.89 103.43 o 14 8 1 573.35 712.54 98.41 o 16 8 1 2494.67 2470.14 139.18 o 18 8 1 320.61 434.15 86.77 o 20 8 1 4.54 185.94 127.06 o -17 9 1 7.64 50.78 98.32 o -15 9 1 4715.03 4858.84 199.50 o -13 9 1 468.92 424.70 86.59 o -11 9 1 118.51 -41.38 90.95 o -9 9 1 3572.90 3384.49 156.38 o -7 9 1 169.36 87.87 43.24 o -5 9 1 4080.10 4203.36 180.72 o -3 9 1 1629.88 1748.29 86.56 o -1 9 1 712.01 720.48 48.05 o 1 9 1 7777.04 8148.02 177.39 o 3 9 1 3197.45 3053.86 114.78 o 5 9 1 1474.27 1469.33 80.71 o 7 9 1 1834.14 1794.66 79.72 o 9 9 1 710.78 619.74 92.43 o 11 9 1 2800.50 2912.05 153.72 o 13 9 1 1165.42 1407.74 128.86 o 15 9 1 1020.14 930.29 127.76 o 17 9 1 531.81 674.04 136.32 o -14 10 1 838.35 876.96 116.18 o -12 10 1 1.14 -5.39 109.93 o -10 10 1 163.21 26.39 79.10 o -8 10 1 93.41 162.11 84.28 o -6 10 1 35.24 -6.49 74.07 o -4 10 1 98.24 102.74 81.75 o -2 10 1 9.37 -81.74 88.94 o 0 10 1 340.52 385.95 63.92 o 2 10 1 230.72 206.85 105.58 o 4 10 1 17.97 100.55 73.93 o 6 10 1 49.77 -78.24 103.41 o 8 10 1 141.30 155.25 81.37 o 10 10 1 491.83 453.14 95.43 o 12 10 1 386.72 348.15 93.62 o 14 10 1 199.19 34.83 106.83 o -9 11 1 2227.12 2295.73 182.06 o -7 11 1 1307.52 1297.17 131.79 o -5 11 1 231.97 344.91 101.24 o -3 11 1 434.74 366.47 101.95 o -1 11 1 422.39 444.16 82.93 o 1 11 1 173.24 243.56 74.98 o 3 11 1 4.00 143.71 123.71 o 5 11 1 945.61 854.46 142.70 o 7 11 1 553.66 449.14 118.96 o 9 11 1 42.81 122.22 112.71 o -28 0 2 1629.56 1771.80 129.08 o -26 0 2 0.22 -64.76 78.55 o -24 0 2 3000.01 3097.82 133.79 o -22 0 2 740.56 745.61 57.81 o -20 0 2 9498.74 8967.06 272.04 o -18 0 2 21402.54 20452.83 458.24 o -16 0 2 846.11 537.53 54.22 o -14 0 2 12417.14 12856.03 440.40 o -12 0 2 4790.38 4704.91 180.11 o -10 0 2 724.07 597.96 54.71 o -8 0 2 5417.22 5006.56 194.08 o -6 0 2 13407.43 12640.82 449.81 o -4 0 2 85254.19 82518.83 973.26 o -2 0 2 21253.05 20280.88 408.70 o 0 0 2 305.60 470.27 13.65 o 2 0 2 206316.95 201437.23 1361.95 o 4 0 2 195411.34 190120.13 1571.41 o 6 0 2 265.46 253.87 25.72 o 8 0 2 14590.59 13659.82 502.39 o 10 0 2 664.47 714.12 41.93 o 12 0 2 31055.85 33950.30 741.27 o 14 0 2 8592.84 8727.09 366.88 o 16 0 2 5529.36 5472.30 192.97 o 18 0 2 5385.38 5709.19 249.78 o 20 0 2 5.26 31.91 48.82 o 22 0 2 6735.40 6560.33 203.41 o 24 0 2 4929.41 4578.27 162.99 o 26 0 2 218.50 73.32 80.91 o 28 0 2 83.70 80.70 79.55 o -27 1 2 154.81 233.03 59.21 o -25 1 2 1117.31 1215.46 76.92 o -23 1 2 2410.48 2396.07 58.46 o -21 1 2 182.92 179.20 71.18 o -19 1 2 984.99 968.77 46.02 o -17 1 2 176.25 162.20 33.22 o -15 1 2 10861.99 10423.60 289.51 o -13 1 2 16673.50 15494.38 356.37 o -11 1 2 380.71 332.88 27.92 o -9 1 2 2445.15 2241.15 75.99 o -7 1 2 1221.56 1086.23 61.89 o -5 1 2 6.53 4.60 17.85 o -3 1 2 363.36 515.31 68.15 o -1 1 2 7744.85 8392.96 259.77 o 1 1 2 14214.32 15634.08 220.18 o 3 1 2 11104.67 11322.53 299.02 o 5 1 2 676.77 774.73 90.55 o 7 1 2 15086.52 15706.08 976.83 o 9 1 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