#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225221.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_2225221_Fobs loop_ _publ_author_name 'Yang, Li-Qing' 'Li, Xin-Hua' _publ_section_title ; Poly[[(2,2'-bipyridine)(\m~3~-2-sulfonatobenzoato)lead(II)] dihydrate] ; _journal_coeditor_code DN2537 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m310 _journal_page_last m311 _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 96.629 _cell_angle_gamma 90.000 _cell_length_a 15.3464 _cell_length_b 6.9951 _cell_length_c 17.2844 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file dn2537Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l040822m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.43 _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 2 0 0 537.84 683.31 80.20 o 3 0 0 884.81 910.93 35.74 o 4 0 0 36434.46 38553.69 1138.27 o 5 0 0 47263.93 48327.77 1427.65 o 6 0 0 80132.05 84365.47 2485.93 o 7 0 0 26296.16 27523.19 820.01 o 8 0 0 298.62 274.28 22.09 o 9 0 0 28388.60 30052.50 897.61 o 10 0 0 29366.10 31212.02 933.91 o 11 0 0 20717.93 22216.38 671.93 o 12 0 0 12963.96 13656.82 423.49 o 13 0 0 1821.30 1735.67 76.60 o 14 0 0 8100.21 8279.05 270.49 o 15 0 0 9458.13 9940.70 321.16 o 16 0 0 4433.93 4388.34 160.91 o 17 0 0 2184.19 2281.30 147.63 o 18 0 0 60.46 39.84 46.48 o 1 1 0 10530.11 10345.42 260.74 o 2 1 0 63749.88 62663.57 1334.57 o 3 1 0 114433.38 107857.88 2278.89 o 4 1 0 19526.56 20174.34 490.54 o 5 1 0 225.38 247.81 16.84 o 6 1 0 26511.92 28154.25 591.87 o 7 1 0 38199.89 40439.09 848.04 o 8 1 0 27410.57 28141.85 593.79 o 9 1 0 18787.16 19956.33 425.54 o 10 1 0 769.41 808.78 31.13 o 11 1 0 6029.56 5966.48 159.98 o 12 1 0 10333.68 10697.68 238.01 o 13 1 0 18096.02 18627.67 403.67 o 14 1 0 12150.86 12352.48 320.10 o 15 1 0 1361.32 1361.33 58.47 o 16 1 0 575.48 536.41 38.79 o 17 1 0 6093.16 6234.81 179.99 o 18 1 0 6009.40 5793.68 211.58 o 0 2 0 190466.98 170229.14 7119.42 o 1 2 0 42376.75 42082.42 1041.10 o 2 2 0 6915.93 7014.35 185.27 o 3 2 0 1562.26 1484.57 36.87 o 4 2 0 28865.81 29740.73 634.69 o 5 2 0 62720.41 61994.70 1317.11 o 6 2 0 34965.63 35477.63 756.08 o 7 2 0 10321.14 10550.54 229.03 o 8 2 0 4010.60 4080.96 96.32 o 9 2 0 20996.79 21422.48 457.16 o 10 2 0 22651.81 23166.54 494.48 o 11 2 0 11986.19 12355.51 315.98 o 12 2 0 6834.21 6783.67 184.33 o 13 2 0 44.31 37.84 20.08 o 14 2 0 9808.75 9819.76 260.83 o 15 2 0 12768.07 12412.18 400.67 o 16 2 0 5499.54 5735.46 207.39 o 17 2 0 1883.62 1953.97 99.02 o 1 3 0 12084.87 11998.75 312.63 o 2 3 0 46524.55 47356.42 1179.12 o 3 3 0 42182.20 39960.96 1324.09 o 4 3 0 32722.22 33565.25 728.53 o 5 3 0 784.19 862.28 38.35 o 6 3 0 6269.58 6211.34 145.74 o 7 3 0 30071.79 30255.79 758.80 o 8 3 0 24693.85 24134.37 523.97 o 9 3 0 11646.90 11523.83 295.55 o 10 3 0 1498.77 1537.48 57.29 o 11 3 0 704.26 706.57 37.27 o 12 3 0 7914.16 7736.76 209.22 o 13 3 0 13168.60 13128.30 526.06 o 14 3 0 6833.00 7208.50 249.83 o 15 3 0 557.46 568.16 53.79 o 16 3 0 837.05 880.82 105.99 o 17 3 0 2152.41 2276.41 112.42 o 0 4 0 29717.01 28597.47 903.24 o 1 4 0 16988.07 16973.67 442.35 o 2 4 0 105.53 211.72 26.59 o 3 4 0 4751.45 4984.05 147.91 o 4 4 0 11393.58 10962.24 357.92 o 5 4 0 24841.08 24770.71 547.00 o 6 4 0 18601.74 18848.50 484.81 o 7 4 0 4160.31 4123.80 105.08 o 8 4 0 239.88 259.52 21.58 o 9 4 0 14310.59 14384.00 322.89 o 10 4 0 17656.49 17648.74 550.35 o 11 4 0 5621.15 5517.42 196.82 o 12 4 0 1498.11 1398.89 77.39 o 13 4 0 394.03 387.54 46.94 o 14 4 0 3895.79 3837.08 155.08 o 15 4 0 7053.47 7300.81 259.97 o 16 4 0 4641.22 4707.35 186.49 o 1 5 0 10494.09 9738.27 288.51 o 2 5 0 12100.35 11882.94 324.61 o 3 5 0 10203.48 9808.22 273.46 o 4 5 0 6538.72 5975.33 177.70 o 5 5 0 1364.28 1311.39 54.03 o 6 5 0 2293.12 2270.01 63.81 o 7 5 0 12879.42 13048.68 297.99 o 8 5 0 13175.56 13016.79 344.53 o 9 5 0 2401.59 2545.42 89.89 o 10 5 0 194.90 210.93 30.63 o 11 5 0 183.40 177.41 43.42 o 12 5 0 4846.56 4541.74 175.60 o 13 5 0 6132.36 6161.09 226.27 o 14 5 0 2322.07 2376.19 116.94 o 0 6 0 8232.00 7999.38 397.76 o 1 6 0 10471.34 10424.81 298.37 o 2 6 0 2563.87 2506.23 176.36 o 3 6 0 989.07 987.14 75.92 o 4 6 0 3677.11 3573.62 102.69 o 5 6 0 10843.15 10401.87 283.12 o 6 6 0 6666.89 6316.90 183.86 o 7 6 0 1615.61 1638.68 69.44 o 8 6 0 41.35 65.13 26.52 o 9 6 0 5247.92 5075.27 156.56 o 10 6 0 6084.56 6335.42 189.09 o 11 6 0 2978.94 3153.22 136.80 o 12 6 0 626.46 559.66 91.61 o 1 7 0 2348.23 2294.34 94.25 o 2 7 0 3389.66 3483.52 173.49 o 3 7 0 2022.23 1933.62 98.24 o 4 7 0 1833.21 2108.65 155.12 o 5 7 0 200.56 196.07 38.18 o 6 7 0 1188.19 1016.86 68.08 o 7 7 0 4240.05 4166.44 190.53 o 8 7 0 3489.20 3657.30 268.52 o 9 7 0 238.93 286.72 47.05 o 10 7 0 28.00 0.00 36.67 o 1 8 0 1942.73 2191.06 183.04 o 2 8 0 215.77 387.54 87.18 o 3 8 0 441.38 525.29 96.54 o 4 8 0 1042.08 1186.97 130.77 o 5 8 0 1536.56 1777.13 158.18 o -18 1 1 5.94 0.00 44.53 o -17 1 1 24.92 27.63 24.71 o -16 1 1 34.01 8.00 22.32 o -15 1 1 287.09 256.27 29.06 o -14 1 1 1.92 0.00 18.20 o -13 1 1 15.71 3.20 18.51 o -12 1 1 72.69 62.32 15.85 o -11 1 1 700.11 738.79 33.50 o -10 1 1 16.31 14.52 11.21 o -9 1 1 1516.35 1450.44 42.37 o -8 1 1 181.04 150.36 14.71 o -7 1 1 536.39 521.90 23.56 o -6 1 1 229.86 233.93 19.42 o -5 1 1 176.32 166.50 15.62 o -4 1 1 278.97 283.16 16.61 o -3 1 1 2821.40 2822.01 67.10 o -2 1 1 1874.26 1935.65 49.15 o -1 1 1 1881.34 1859.52 44.77 o 0 1 1 6074.10 6466.35 141.35 o 1 1 1 750.30 713.29 16.95 o 2 1 1 11.76 22.49 15.84 o 3 1 1 1823.43 1779.11 61.00 o 4 1 1 379.35 366.90 14.03 o 5 1 1 1707.31 1736.92 56.40 o 6 1 1 243.81 242.06 12.77 o 7 1 1 660.65 642.97 35.93 o 8 1 1 2421.48 2527.97 63.69 o 9 1 1 170.85 165.21 14.75 o 10 1 1 62.86 66.98 13.48 o 11 1 1 194.94 215.93 27.28 o 12 1 1 108.01 107.10 17.48 o 13 1 1 31.84 8.74 16.78 o 14 1 1 6.38 0.00 20.00 o 15 1 1 4.31 0.00 21.03 o 16 1 1 85.88 46.31 32.63 o 17 1 1 3.41 7.24 31.07 o 18 1 1 30.50 73.14 37.67 o -17 2 1 171.07 230.98 42.24 o -16 2 1 11.68 0.00 22.28 o -15 2 1 641.27 603.83 39.72 o -14 2 1 691.74 700.63 40.42 o -13 2 1 1007.48 961.16 45.66 o -12 2 1 5027.63 4810.51 137.14 o -11 2 1 78.28 74.70 18.42 o -10 2 1 758.35 708.69 45.59 o -9 2 1 1766.99 1741.72 55.87 o -8 2 1 456.66 442.96 22.93 o -7 2 1 120.21 141.84 12.34 o -6 2 1 2132.65 2003.78 52.21 o -5 2 1 25.76 35.41 8.28 o -4 2 1 300.23 284.92 26.72 o -3 2 1 7262.67 7147.29 165.52 o -2 2 1 20114.02 20964.64 452.29 o -1 2 1 1296.66 1314.21 45.44 o 0 2 1 5035.15 5035.91 161.48 o 1 2 1 19384.85 19908.43 498.55 o 2 2 1 20903.13 20641.80 394.59 o 3 2 1 852.66 814.71 30.38 o 4 2 1 685.81 684.18 24.01 o 5 2 1 4.21 0.00 8.90 o 6 2 1 1461.05 1552.42 42.73 o 7 2 1 166.39 217.16 25.85 o 8 2 1 4220.88 4411.90 103.67 o 9 2 1 2809.94 2810.62 79.65 o 10 2 1 21.05 28.69 13.31 o 11 2 1 949.45 980.77 44.20 o 12 2 1 35.33 19.85 18.06 o 13 2 1 74.43 72.46 21.84 o 14 2 1 84.93 93.20 31.60 o 15 2 1 383.00 409.84 47.37 o 16 2 1 43.14 41.25 35.59 o 17 2 1 449.36 497.17 53.06 o -17 3 1 154.89 184.89 42.62 o -16 3 1 680.33 678.97 57.73 o -15 3 1 1533.66 1432.24 120.64 o -14 3 1 16.79 16.57 31.30 o -13 3 1 489.36 431.14 34.36 o -12 3 1 1429.13 1472.71 59.86 o -11 3 1 1223.68 1126.47 94.41 o -10 3 1 354.39 353.22 27.30 o -9 3 1 1798.76 1781.75 76.19 o -8 3 1 245.80 252.75 25.22 o -7 3 1 4895.43 4751.25 135.62 o -6 3 1 8179.80 8422.99 224.90 o -5 3 1 2250.52 2331.83 66.69 o -4 3 1 139.72 138.81 16.99 o -3 3 1 108.08 121.28 20.62 o -2 3 1 1073.01 1142.24 63.26 o -1 3 1 6246.57 6197.79 171.56 o 0 3 1 13926.64 14059.72 349.53 o 1 3 1 4304.21 4509.43 127.51 o 2 3 1 6343.82 6535.65 178.03 o 3 3 1 305.49 322.08 35.66 o 4 3 1 2055.03 2083.44 45.47 o 5 3 1 13165.23 13556.67 264.54 o 6 3 1 4678.73 4849.90 101.41 o 7 3 1 88.64 116.52 20.86 o 8 3 1 1296.84 1303.64 59.41 o 9 3 1 405.36 398.73 27.04 o 10 3 1 339.80 299.35 24.37 o 11 3 1 3201.70 3114.08 170.78 o 12 3 1 2260.84 2184.51 115.36 o 13 3 1 75.63 97.15 33.17 o 14 3 1 42.65 93.81 35.55 o 15 3 1 198.93 155.22 39.42 o 16 3 1 195.75 240.73 44.81 o -16 4 1 179.04 142.11 42.80 o -15 4 1 353.48 335.74 49.24 o -14 4 1 452.60 383.47 46.22 o -13 4 1 1422.79 1364.49 77.06 o -12 4 1 2772.83 2826.52 119.10 o -11 4 1 106.81 115.13 24.04 o -10 4 1 1599.95 1624.45 58.85 o -9 4 1 1670.01 1655.39 64.15 o -8 4 1 1283.36 1350.35 56.63 o -7 4 1 1353.06 1323.17 56.12 o -6 4 1 1485.52 1420.39 84.60 o -5 4 1 348.24 406.89 28.77 o -4 4 1 1801.64 1654.51 99.95 o -3 4 1 4174.53 4138.71 104.79 o -2 4 1 6409.41 6591.45 188.25 o -1 4 1 639.43 724.92 63.43 o 0 4 1 5.66 2.76 15.95 o 1 4 1 110.52 114.80 22.09 o 2 4 1 19917.70 20303.73 522.15 o 3 4 1 11225.75 11036.03 250.24 o 4 4 1 43.26 41.15 15.14 o 5 4 1 4.23 15.65 11.70 o 6 4 1 1473.53 1382.21 49.16 o 7 4 1 1177.25 1225.63 42.96 o 8 4 1 3243.21 3295.05 87.36 o 9 4 1 3490.57 3433.82 131.44 o 10 4 1 175.79 184.43 36.52 o 11 4 1 873.96 920.82 60.56 o 12 4 1 1774.75 1756.12 88.71 o 13 4 1 835.83 732.30 59.18 o 14 4 1 755.82 736.00 61.08 o 15 4 1 525.60 503.07 65.98 o -14 5 1 210.31 247.42 47.00 o -13 5 1 50.24 83.32 37.53 o -12 5 1 774.50 840.09 62.33 o -11 5 1 2385.15 2423.85 90.23 o -10 5 1 2218.54 2151.84 82.76 o -9 5 1 954.24 956.92 50.76 o -8 5 1 11.80 39.52 22.71 o -7 5 1 2779.88 2756.59 99.84 o -6 5 1 3507.69 3470.33 101.59 o -5 5 1 3848.28 3755.51 109.51 o -4 5 1 895.58 941.80 53.33 o -3 5 1 865.05 974.49 55.35 o -2 5 1 144.67 163.66 30.46 o -1 5 1 6016.77 6028.49 161.74 o 0 5 1 7170.86 7224.45 161.03 o 1 5 1 2606.44 2671.97 102.80 o 2 5 1 10.16 21.91 20.96 o 3 5 1 94.94 96.88 23.67 o 4 5 1 3015.40 2950.05 83.69 o 5 5 1 4493.41 4616.27 107.90 o 6 5 1 4893.83 4736.70 139.63 o 7 5 1 586.30 559.73 38.34 o 8 5 1 434.88 461.62 35.75 o 9 5 1 1080.53 1057.58 52.85 o 10 5 1 913.72 863.34 181.68 o 11 5 1 2002.76 2019.74 198.54 o 12 5 1 871.87 801.33 62.61 o 13 5 1 48.02 115.21 56.27 o 14 5 1 200.20 164.74 43.14 o -12 6 1 1135.08 1143.74 78.92 o -11 6 1 47.56 42.28 28.69 o -10 6 1 1004.94 1012.84 57.75 o -9 6 1 2055.25 2187.52 86.71 o -8 6 1 3729.22 3750.89 123.77 o -7 6 1 3044.76 3056.12 105.49 o -6 6 1 582.63 553.05 54.61 o -5 6 1 170.42 202.14 37.97 o -4 6 1 2068.98 1917.00 91.88 o -3 6 1 6756.03 6942.78 212.50 o -2 6 1 6675.41 6680.64 206.58 o -1 6 1 656.60 697.65 82.20 o 0 6 1 32.36 78.72 28.46 o 1 6 1 1704.67 1741.30 140.41 o 2 6 1 6049.70 5910.99 154.79 o 3 6 1 7259.59 7114.76 177.51 o 4 6 1 1754.94 1732.11 68.53 o 5 6 1 9.13 5.26 21.53 o 6 6 1 205.35 209.61 29.68 o 7 6 1 2752.15 2992.35 123.94 o 8 6 1 3056.58 3148.09 130.70 o 9 6 1 1204.04 1314.74 78.93 o 10 6 1 170.22 207.87 42.50 o 11 6 1 198.63 222.67 45.27 o 12 6 1 1036.44 998.82 108.21 o -10 7 1 2144.82 2355.95 136.81 o -9 7 1 608.23 606.61 59.36 o -8 7 1 1.60 8.13 40.52 o -7 7 1 266.41 287.57 37.52 o -6 7 1 2137.94 2308.01 91.97 o -5 7 1 2343.89 2499.70 95.27 o -4 7 1 1372.81 1432.43 116.64 o -3 7 1 76.81 108.03 33.76 o -2 7 1 488.44 587.63 51.43 o -1 7 1 1550.41 1602.05 101.97 o 0 7 1 2035.34 1996.46 98.48 o 1 7 1 1250.17 1478.96 107.61 o 2 7 1 127.97 132.86 50.04 o 3 7 1 770.22 742.30 112.46 o 4 7 1 1851.82 1835.53 144.90 o 5 7 1 1988.09 1958.62 113.49 o 6 7 1 1067.25 1136.96 71.51 o 7 7 1 188.23 139.11 39.54 o 8 7 1 98.68 89.43 38.40 o 9 7 1 816.25 914.72 124.04 o -5 8 1 224.49 317.90 84.80 o -4 8 1 1157.41 1353.49 141.33 o -3 8 1 3101.77 3582.01 238.38 o 0 8 1 74.47 2.72 73.05 o 1 8 1 1032.99 1171.12 149.58 o 2 8 1 1519.86 1660.47 127.16 o 3 8 1 2821.86 3035.62 366.77 o 4 8 1 954.04 915.19 99.75 o 5 8 1 8.65 31.86 53.41 o -18 0 2 186.82 205.18 54.32 o -17 0 2 3402.51 3339.04 190.70 o -16 0 2 9029.81 9241.18 432.49 o -15 0 2 12817.90 12681.64 400.59 o -14 0 2 6308.90 6011.54 202.73 o -13 0 2 661.53 728.04 77.05 o -12 0 2 13865.99 14248.34 440.13 o -11 0 2 22260.35 22188.27 669.99 o -10 0 2 32148.93 32469.48 969.89 o -9 0 2 9673.31 9476.73 362.51 o -8 0 2 4.17 17.88 19.24 o -7 0 2 35180.18 35967.76 1520.02 o -6 0 2 101809.94 101143.48 4236.54 o -5 0 2 53400.73 55291.93 2323.02 o -4 0 2 68893.85 69922.39 2930.21 o -3 0 2 1823.16 1920.84 96.37 o -2 0 2 3545.63 3882.95 100.40 o -1 0 2 69865.32 75198.25 1849.97 o 0 0 2 136565.53 103528.59 2547.95 o 1 0 2 48111.65 49234.21 1452.62 o 2 0 2 1557.85 1412.98 51.44 o 3 0 2 1810.14 1920.28 63.26 o 4 0 2 35346.54 37480.13 1107.89 o 5 0 2 99986.33 105994.20 3120.48 o 6 0 2 63189.34 69836.32 2060.16 o 7 0 2 23266.34 26383.80 787.46 o 8 0 2 10406.51 10962.35 337.12 o 9 0 2 15759.23 17225.51 522.52 o 10 0 2 28095.18 29745.62 891.96 o 11 0 2 21409.56 23200.92 702.22 o 12 0 2 397.07 369.15 32.89 o 13 0 2 2322.40 2353.76 96.86 o 14 0 2 5414.65 5751.80 198.35 o 15 0 2 8391.35 8885.20 292.75 o 16 0 2 4505.27 4616.60 170.66 o -18 1 2 6179.37 6028.98 175.47 o -17 1 2 2867.95 2754.21 168.05 o -16 1 2 31.00 9.51 21.26 o -15 1 2 1203.05 1174.67 71.57 o -14 1 2 8198.54 7606.88 205.44 o -13 1 2 26765.49 26951.94 667.86 o -12 1 2 18704.39 18868.53 407.13 o -11 1 2 1214.08 1288.80 57.86 o -10 1 2 3722.86 3727.57 104.09 o -9 1 2 26954.58 28088.28 686.47 o -8 1 2 27305.96 28218.22 688.63 o -7 1 2 28656.84 29775.23 724.48 o -6 1 2 7087.23 7360.26 231.35 o -5 1 2 6786.25 6583.09 172.93 o -4 1 2 57361.75 57978.29 1429.79 o -3 1 2 53569.32 54037.07 1335.74 o -2 1 2 10255.41 10310.61 263.21 o -1 1 2 7753.39 7858.43 153.24 o 0 1 2 3926.60 4082.67 89.75 o 1 1 2 16531.50 16971.65 361.66 o 2 1 2 78286.81 77775.18 1877.00 o 3 1 2 30407.90 31899.73 667.98 o 4 1 2 7758.09 8245.02 177.37 o 5 1 2 3658.93 3995.85 91.03 o 6 1 2 21533.73 23194.41 489.49 o 7 1 2 43825.67 47079.01 986.46 o 8 1 2 41597.82 45526.98 955.47 o 9 1 2 10836.84 11368.57 248.43 o 10 1 2 2828.58 2785.47 72.33 o 11 1 2 11643.24 12501.40 274.78 o 12 1 2 5841.47 6115.31 144.39 o 13 1 2 15728.47 16860.85 368.72 o 14 1 2 10242.64 10660.59 280.29 o 15 1 2 7.64 41.29 29.50 o 16 1 2 3845.65 3969.08 154.47 o 17 1 2 6563.94 6760.47 374.77 o -17 2 2 2585.66 2649.70 94.59 o -16 2 2 7749.46 7781.70 215.66 o -15 2 2 8878.70 8826.62 238.69 o -14 2 2 4294.14 4091.06 123.24 o -13 2 2 418.66 421.65 31.30 o -12 2 2 9414.48 9335.45 245.42 o -11 2 2 16058.06 16100.18 497.59 o -10 2 2 20216.51 19608.32 600.67 o -9 2 2 15263.56 15521.30 385.80 o -8 2 2 835.97 907.26 33.97 o -7 2 2 14564.14 14834.48 323.83 o -6 2 2 64315.65 68171.34 1447.29 o -5 2 2 40698.49 42439.77 1055.93 o -4 2 2 9882.51 9798.28 222.40 o -3 2 2 490.78 427.25 39.44 o -2 2 2 17103.20 16292.33 354.40 o -1 2 2 20283.80 19328.62 591.68 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