#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017573.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_2017573_Fobs loop_ _publ_author_name 'Sun, Di' 'Zhang, Na' 'Luo, Geng-Geng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' _publ_section_title ; Ammine(2,2'-bipyridine-\k^2^N,N')silver(I) nitrate: a dimer formed by \p--\p stacking and ligand-unsupported Ag···Ag interactions ; _journal_coeditor_code MX3026 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m75 _journal_page_last m78 _journal_volume 66 _journal_year 2010 _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 94.457 _cell_angle_gamma 90.000 _cell_length_a 17.6846 _cell_length_b 10.6901 _cell_length_c 12.7485 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file mx3026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 462.82 _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 152759.45 118118.98 4567.32 o 4 0 0 1316.37 1519.96 83.82 o 6 0 0 27143.99 28197.45 1121.34 o 8 0 0 2791.56 3647.15 193.72 o 10 0 0 5580.43 5943.85 298.03 o 12 0 0 621.45 610.96 68.92 o 14 0 0 8.34 39.12 18.63 o 16 0 0 687.29 771.16 89.41 o 18 0 0 1562.86 1547.90 143.43 o 20 0 0 1258.44 1346.73 132.25 o 1 1 0 51385.80 52621.28 1957.69 o 3 1 0 20785.93 23311.64 512.57 o 5 1 0 10172.73 11711.14 512.01 o 9 1 0 1185.88 1059.41 59.83 o 11 1 0 1463.72 1510.38 82.70 o 13 1 0 426.49 462.04 46.57 o 15 1 0 1.78 32.73 13.41 o 17 1 0 1037.86 1199.01 85.34 o 19 1 0 29.46 40.98 26.08 o 21 1 0 185.79 210.48 52.16 o 0 2 0 1374.82 1637.56 97.79 o 2 2 0 45586.07 48344.22 1255.74 o 4 2 0 41744.86 43774.36 952.53 o 6 2 0 12170.89 13416.99 316.83 o 8 2 0 15899.37 18464.95 435.49 o 10 2 0 431.07 518.30 40.73 o 12 2 0 3671.78 3740.81 161.12 o 14 2 0 9241.07 9184.92 320.72 o 16 2 0 1739.19 1817.99 162.05 o 18 2 0 2.40 -27.94 18.63 o 20 2 0 32.32 48.43 26.08 o 1 3 0 99625.89 100668.13 1832.82 o 3 3 0 28771.56 29531.89 1003.06 o 5 3 0 43698.93 45151.08 988.72 o 7 3 0 23255.17 24820.70 566.48 o 9 3 0 0.24 44.58 8.59 o 11 3 0 1088.52 1055.09 53.96 o 13 3 0 5087.01 5029.03 195.17 o 15 3 0 3462.37 3459.02 244.01 o 17 3 0 962.99 1063.60 121.08 o 19 3 0 1479.95 1642.90 162.05 o 21 3 0 85.11 55.88 26.08 o 0 4 0 1057.64 1106.22 50.56 o 2 4 0 2850.05 3145.81 88.18 o 4 4 0 2896.39 2968.32 117.14 o 6 4 0 4909.39 5730.82 200.78 o 8 4 0 104.21 171.18 14.94 o 10 4 0 679.80 671.11 57.28 o 12 4 0 108.59 179.48 43.77 o 14 4 0 520.17 555.08 83.82 o 16 4 0 221.92 270.09 63.33 o 18 4 0 5.37 16.76 22.35 o 20 4 0 21.79 33.53 22.35 o 1 5 0 25519.38 27261.17 522.34 o 3 5 0 24192.82 24739.63 550.40 o 5 5 0 15202.50 15524.03 459.22 o 7 5 0 1144.51 968.23 65.70 o 9 5 0 2.49 9.31 13.17 o 11 5 0 117.27 144.50 32.85 o 13 5 0 475.68 460.60 54.90 o 15 5 0 2626.69 2360.03 197.45 o 17 5 0 354.84 279.40 70.78 o 19 5 0 35.32 95.00 27.94 o 0 6 0 44031.20 45075.64 1201.50 o 2 6 0 25841.66 26920.96 539.60 o 4 6 0 16286.23 16789.64 397.78 o 6 6 0 2977.42 3027.63 108.40 o 8 6 0 99.46 134.14 27.66 o 10 6 0 169.01 197.85 34.74 o 12 6 0 1986.36 1916.89 117.61 o 14 6 0 999.95 909.77 77.68 o 16 6 0 428.05 468.13 67.75 o 18 6 0 579.48 657.53 93.13 o 1 7 0 1011.29 1110.37 43.42 o 3 7 0 3.04 73.05 22.49 o 5 7 0 377.18 418.81 34.91 o 7 7 0 192.88 179.27 26.11 o 9 7 0 376.03 441.10 39.43 o 11 7 0 39.82 101.86 60.54 o 13 7 0 2401.05 2135.33 131.71 o 15 7 0 671.29 752.02 79.19 o 17 7 0 8.07 19.50 48.43 o 0 8 0 11966.48 11748.01 529.00 o 2 8 0 15279.29 15827.22 390.32 o 4 8 0 8432.57 8288.31 234.68 o 6 8 0 4670.61 4379.28 151.67 o 8 8 0 1125.57 996.27 64.60 o 10 8 0 15.59 52.67 14.75 o 12 8 0 69.17 84.34 16.76 o 14 8 0 738.45 808.56 71.09 o 16 8 0 913.23 731.28 66.56 o 1 9 0 21747.20 21601.97 632.88 o 3 9 0 4102.66 3992.66 180.39 o 5 9 0 113.26 161.60 29.75 o 7 9 0 1109.69 1041.53 62.99 o 9 9 0 743.71 660.38 49.06 o 11 9 0 1750.14 1708.22 89.40 o 13 9 0 469.24 556.39 45.84 o 15 9 0 688.28 626.06 61.90 o 0 10 0 223.48 232.84 57.74 o 2 10 0 3.15 104.68 47.50 o 4 10 0 1216.92 1246.25 90.77 o 6 10 0 2880.84 2581.66 121.62 o 8 10 0 1026.06 1007.41 63.39 o 10 10 0 493.66 506.21 42.82 o 12 10 0 246.05 298.23 35.42 o 14 10 0 216.24 215.27 66.13 o 1 11 0 11364.98 11259.77 401.72 o 3 11 0 6150.61 5791.29 251.48 o 5 11 0 4400.52 3875.72 194.25 o 7 11 0 851.58 758.34 67.55 o 9 11 0 78.21 135.22 26.24 o 11 11 0 29.94 42.58 14.51 o 0 12 0 4075.81 4187.33 299.89 o 2 12 0 2532.15 2632.97 156.72 o 4 12 0 1145.97 1248.13 96.15 o 6 12 0 645.85 635.59 59.05 o 8 12 0 15.08 72.81 21.46 o 1 13 0 750.46 827.22 90.34 o 3 13 0 1064.48 976.24 81.00 o -21 1 1 104.17 111.76 35.39 o -19 1 1 137.76 156.47 40.98 o -17 1 1 107.54 155.58 29.61 o -15 1 1 577.02 519.30 48.52 o -13 1 1 336.88 380.98 38.70 o -11 1 1 2462.70 2463.11 111.15 o -9 1 1 917.53 740.15 47.20 o -7 1 1 22640.65 23703.03 674.33 o -5 1 1 72855.55 77810.63 1672.46 o -3 1 1 64089.05 71209.49 2179.98 o -1 1 1 26068.39 28824.39 828.29 o 1 1 1 31530.95 30433.90 716.36 o 3 1 1 13146.30 14439.24 329.29 o 5 1 1 3238.76 3527.81 125.04 o 7 1 1 2140.89 2207.07 94.00 o 9 1 1 7303.05 7671.72 258.69 o 11 1 1 8297.29 8574.14 293.64 o 13 1 1 802.23 869.63 65.50 o 15 1 1 1492.95 1424.22 92.09 o 17 1 1 2596.68 2559.48 140.16 o 19 1 1 180.12 178.82 44.70 o 21 1 1 1.85 -11.18 24.22 o -20 2 1 204.63 320.38 70.78 o -18 2 1 855.87 899.68 108.04 o -16 2 1 1523.91 1382.12 135.98 o -14 2 1 1778.00 1712.69 95.68 o -12 2 1 643.82 698.62 122.94 o -10 2 1 11231.34 11555.92 361.75 o -8 2 1 13001.75 12590.08 305.69 o -6 2 1 13856.20 13857.05 323.18 o -4 2 1 40388.54 44311.96 1322.04 o -2 2 1 29320.21 32842.69 690.73 o 0 2 1 1223.23 1410.19 38.72 o 2 2 1 22799.33 24437.17 541.27 o 4 2 1 5848.04 6234.36 159.72 o 6 2 1 1498.94 1685.38 62.59 o 8 2 1 1472.14 1225.98 55.30 o 10 2 1 10202.15 10309.63 335.49 o 12 2 1 6577.72 7115.57 256.34 o 14 2 1 1314.18 1400.23 87.51 o 16 2 1 1182.17 1078.39 78.21 o 18 2 1 294.53 331.56 70.78 o 20 2 1 5.23 67.06 29.80 o -21 3 1 1.87 -14.90 22.35 o -19 3 1 216.95 201.17 55.88 o -17 3 1 178.20 154.60 42.84 o -15 3 1 3432.51 3518.63 244.01 o -13 3 1 29.88 50.29 27.94 o -11 3 1 350.41 297.44 29.12 o -9 3 1 7928.06 8479.96 223.11 o -7 3 1 60.11 119.65 15.47 o -5 3 1 399.82 413.20 31.54 o -3 3 1 6577.66 6719.65 163.78 o -1 3 1 46.88 91.61 8.87 o 1 3 1 266.34 346.88 41.91 o 3 3 1 6834.63 7373.75 183.73 o 5 3 1 7623.75 7801.44 198.27 o 7 3 1 135.11 189.42 18.37 o 9 3 1 757.46 850.01 67.32 o 11 3 1 244.01 332.32 42.84 o 13 3 1 314.19 408.47 39.20 o 15 3 1 592.63 504.79 78.23 o 17 3 1 147.52 195.58 48.43 o 19 3 1 71.99 87.55 33.53 o 21 3 1 22.51 59.61 26.08 o -20 4 1 186.14 221.66 55.88 o -18 4 1 47.45 102.45 31.67 o -16 4 1 0.64 22.35 18.63 o -14 4 1 0.88 52.16 29.80 o -12 4 1 400.13 399.04 47.95 o -10 4 1 3960.81 3388.92 537.39 o -8 4 1 17488.12 17373.18 411.73 o -6 4 1 37903.54 38602.59 1042.00 o -4 4 1 68729.67 73441.72 1539.51 o -2 4 1 103051.88 107993.55 1969.69 o 0 4 1 34384.53 34815.37 652.86 o 2 4 1 5579.62 5848.99 174.76 o 4 4 1 767.41 882.69 43.08 o 6 4 1 71.60 149.67 14.47 o 8 4 1 2199.96 2222.49 159.88 o 10 4 1 9066.89 8701.80 278.08 o 12 4 1 9105.50 8309.93 322.25 o 14 4 1 3051.23 2922.57 221.66 o 16 4 1 2338.90 2473.66 206.76 o 18 4 1 844.33 1020.76 122.94 o 20 4 1 2.54 5.59 27.94 o -19 5 1 561.09 622.14 89.41 o -17 5 1 43.24 122.94 35.39 o -15 5 1 228.70 291.16 48.68 o -13 5 1 933.50 857.94 144.36 o -11 5 1 388.56 342.12 68.92 o -9 5 1 1963.46 1997.62 107.29 o -7 5 1 985.01 910.83 103.38 o -5 5 1 15142.74 15703.94 368.72 o -3 5 1 53537.52 58146.04 1232.27 o -1 5 1 41399.07 44679.95 836.80 o 1 5 1 11080.30 11388.48 273.13 o 3 5 1 73.67 103.94 11.18 o 5 5 1 2515.31 2883.49 144.36 o 7 5 1 2537.90 2593.36 124.21 o 11 5 1 5856.96 5622.42 231.80 o 13 5 1 212.00 258.85 43.41 o 15 5 1 1028.59 1039.38 122.94 o 17 5 1 347.68 415.38 89.41 o 19 5 1 18.26 98.72 26.08 o -18 6 1 2.48 16.76 24.22 o -16 6 1 16.23 45.22 18.63 o -14 6 1 142.72 215.12 39.82 o -12 6 1 2056.35 2016.28 119.77 o -10 6 1 9985.24 9994.00 345.52 o -8 6 1 925.95 852.91 59.61 o -6 6 1 1693.69 1633.20 71.91 o -4 6 1 11120.32 11212.08 281.13 o -2 6 1 1269.75 1246.64 43.19 o 0 6 1 18165.72 20500.40 406.70 o 2 6 1 11561.63 12832.69 268.63 o 4 6 1 1.05 27.26 5.31 o 6 6 1 217.15 185.75 32.61 o 8 6 1 1150.64 1079.43 77.41 o 10 6 1 1127.61 961.26 75.52 o 12 6 1 184.63 146.06 28.62 o 14 6 1 350.10 432.84 65.11 o 16 6 1 95.92 83.82 31.67 o 18 6 1 150.67 229.11 65.19 o -17 7 1 996.00 953.70 119.21 o -15 7 1 211.16 210.96 40.26 o -13 7 1 33.91 48.18 31.67 o -11 7 1 2746.94 2519.00 106.21 o -9 7 1 15462.32 14649.23 387.03 o -7 7 1 17579.96 16627.96 409.92 o -5 7 1 30673.14 30457.64 688.67 o -1 7 1 23162.79 24250.54 481.69 o 1 7 1 10974.80 11613.99 342.52 o 3 7 1 8241.82 6979.51 352.05 o 5 7 1 471.59 531.72 64.30 o 7 7 1 4235.74 4268.91 146.94 o 9 7 1 3294.30 3432.42 165.71 o 11 7 1 7765.35 7408.41 291.74 o 13 7 1 10100.38 9063.51 349.69 o 15 7 1 1164.83 1092.99 91.48 o 17 7 1 917.18 974.19 121.08 o -16 8 1 614.15 615.24 62.55 o -14 8 1 512.95 581.95 57.77 o -12 8 1 39.24 52.13 15.25 o -10 8 1 3609.51 3274.09 167.40 o -8 8 1 580.48 598.92 47.41 o -6 8 1 1414.56 1446.19 72.95 o -4 8 1 7827.74 7482.95 216.10 o -2 8 1 2145.11 2350.24 132.48 o 0 8 1 5208.56 5130.75 203.49 o 2 8 1 4537.60 4423.01 144.68 o 4 8 1 1118.04 1051.47 59.62 o 6 8 1 50.65 70.59 15.48 o 8 8 1 8595.66 7781.25 235.91 o 10 8 1 6163.52 5788.82 195.25 o 12 8 1 753.18 764.73 69.66 o 14 8 1 710.82 748.18 70.38 o 16 8 1 389.29 451.95 53.70 o -15 9 1 4.39 8.35 59.61 o -13 9 1 50.99 113.62 27.66 o -11 9 1 2269.60 2059.82 218.87 o -9 9 1 3379.37 3203.50 130.34 o -7 9 1 4163.63 4032.75 149.02 o -5 9 1 8852.89 8414.81 246.07 o -3 9 1 6414.76 6443.23 198.79 o -1 9 1 4506.77 4226.20 303.62 o 1 9 1 5596.98 5061.86 212.04 o 3 9 1 398.18 475.73 62.06 o 5 9 1 13.32 56.08 14.98 o 7 9 1 148.31 164.20 26.70 o 9 9 1 766.86 801.65 56.39 o 11 9 1 1004.78 1022.31 66.62 o 13 9 1 382.60 397.71 37.54 o 15 9 1 961.82 930.20 81.63 o -14 10 1 14.88 43.37 19.98 o -12 10 1 31.47 37.45 32.60 o -10 10 1 236.18 262.37 30.18 o -8 10 1 4125.49 3958.56 153.44 o -6 10 1 19511.70 18414.44 471.48 o -4 10 1 24929.98 23458.80 695.35 o -2 10 1 16360.75 15384.90 493.25 o 0 10 1 10025.20 9607.05 345.73 o 2 10 1 3337.01 3314.82 168.53 o 4 10 1 206.46 249.13 55.88 o 6 10 1 1801.60 1692.84 113.24 o 8 10 1 1310.72 1337.94 78.20 o 10 10 1 2385.60 2365.62 113.93 o 12 10 1 2672.23 2363.38 134.70 o 14 10 1 1066.46 822.08 73.02 o -11 11 1 53.54 94.85 59.61 o -9 11 1 86.95 79.47 21.80 o -7 11 1 60.68 54.89 19.24 o -5 11 1 1093.42 964.72 80.31 o -3 11 1 3127.43 2966.51 161.34 o -1 11 1 825.35 824.89 73.99 o 1 11 1 186.29 144.58 31.67 o 3 11 1 16.47 93.55 25.46 o 5 11 1 113.97 98.65 23.02 o 7 11 1 1139.84 909.55 123.87 o 9 11 1 1320.57 1386.75 102.33 o 11 11 1 97.17 148.08 21.16 o -8 12 1 2691.61 2351.21 144.18 o -6 12 1 2255.56 1932.84 146.22 o -4 12 1 3210.62 3251.19 178.47 o -2 12 1 3298.16 3283.11 179.11 o 0 12 1 2155.67 1945.55 177.89 o 2 12 1 2077.26 1776.61 122.15 o 4 12 1 921.76 943.44 81.53 o 6 12 1 1.96 58.40 20.13 o 8 12 1 516.16 537.48 51.32 o -3 13 1 2696.41 2765.28 164.62 o -1 13 1 2644.16 2239.32 144.18 o 1 13 1 1957.77 1739.47 123.62 o 3 13 1 75.01 87.39 39.12 o -20 0 2 59.85 91.27 29.80 o -18 0 2 28.73 37.25 18.63 o -16 0 2 545.77 525.28 68.92 o -14 0 2 6951.35 6834.22 355.77 o -12 0 2 15645.95 15663.39 685.47 o -10 0 2 33099.18 36410.07 1462.21 o -8 0 2 57321.72 62027.68 2423.36 o -6 0 2 52831.77 54306.82 2116.02 o -4 0 2 126691.59 121050.86 4653.01 o -2 0 2 32.16 31.67 9.31 o 4 0 2 73152.05 70406.08 2740.02 o 6 0 2 57072.30 58611.51 2302.29 o 8 0 2 42614.92 46630.66 1860.83 o 10 0 2 31729.43 35990.96 1469.66 o 12 0 2 14354.37 15424.96 700.37 o 14 0 2 2585.44 2680.42 195.58 o 16 0 2 85.06 191.86 48.43 o 18 0 2 87.02 178.82 50.29 o 20 0 2 0.80 52.16 22.35 o -21 1 2 167.42 134.11 35.39 o -19 1 2 10.33 24.22 20.49 o -17 1 2 144.64 172.68 32.09 o -15 1 2 754.10 702.77 57.77 o -13 1 2 1709.23 1610.82 89.30 o -11 1 2 478.67 617.33 70.78 o -9 1 2 13978.80 14469.09 436.55 o -7 1 2 15468.55 16080.79 372.25 o -5 1 2 1257.98 1375.64 73.97 o -3 1 2 7418.66 8091.54 296.17 o 1 1 2 352.49 523.35 34.46 o 3 1 2 15904.35 18056.29 527.48 o 5 1 2 971.41 1108.82 58.60 o 7 1 2 21580.20 23214.91 678.28 o 9 1 2 12848.32 14401.46 449.76 o 11 1 2 37.86 83.67 20.13 o 13 1 2 3861.64 3838.83 171.79 o 15 1 2 456.19 466.91 52.75 o 17 1 2 86.54 138.82 25.95 o 19 1 2 15.82 11.18 20.49 o 21 1 2 124.53 165.78 46.57 o -20 2 2 24.32 1.86 22.35 o -18 2 2 17.99 83.82 29.80 o -16 2 2 895.83 1002.13 111.76 o -14 2 2 1030.90 1110.41 72.50 o -12 2 2 3398.08 3358.63 140.82 o -10 2 2 3622.65 3647.24 116.69 o -8 2 2 9983.10 9963.45 248.31 o -6 2 2 37163.91 43112.63 1238.84 o -4 2 2 13166.21 15059.73 289.44 o -2 2 2 57627.95 63057.80 1153.49 o 0 2 2 56.27 121.26 27.01 o 2 2 2 44978.30 45021.70 980.27 o 4 2 2 8291.08 9092.82 231.63 o 6 2 2 15104.66 16203.84 389.85 o 8 2 2 14659.64 15103.19 463.43 o 10 2 2 4605.31 4675.02 184.46 o 12 2 2 1906.57 2471.79 165.78 o 14 2 2 1601.33 1771.51 104.56 o 16 2 2 91.67 171.84 30.67 o 18 2 2 9.79 31.67 22.35 o 20 2 2 8.90 102.45 39.12 o -21 3 2 3.89 40.98 26.08 o -19 3 2 67.29 27.94 27.94 o -17 3 2 1057.85 1058.01 119.21 o -15 3 2 2236.20 2235.23 182.54 o -13 3 2 9276.61 9227.78 467.54 o -11 3 2 13885.81 13452.57 338.86 o -9 3 2 34123.96 35012.72 788.16 o -7 3 2 54263.38 59187.31 2008.12 o -5 3 2 33616.51 33886.40 634.59 o -3 3 2 5654.99 5822.81 125.36 o -1 3 2 853.04 859.25 32.37 o 1 3 2 1188.81 1316.70 47.88 o 3 3 2 2405.43 2743.09 86.19 o 5 3 2 41539.72 40722.09 910.67 o 7 3 2 37715.08 38242.64 864.47 o 9 3 2 17033.09 17063.63 424.43 o 11 3 2 17679.50 18882.12 800.96 o 13 3 2 10630.02 11450.20 388.17 o 15 3 2 2013.19 2278.07 191.86 o 17 3 2 257.12 251.46 57.74 o 19 3 2 1.60 35.39 29.80 o -20 4 2 9.19 -1.86 22.35 o -18 4 2 36.05 26.08 22.35 o -16 4 2 415.61 422.83 87.55 o -14 4 2 65.71 64.54 35.39 o -12 4 2 44.93 80.76 24.22 o -10 4 2 1.01 14.46 11.14 o -8 4 2 78.96 158.70 14.14 o -6 4 2 10290.49 10492.41 284.09 o -4 4 2 3271.40 3193.82 96.22 o -2 4 2 659.86 545.45 23.20 o 0 4 2 4932.99 5104.22 135.13 o 2 4 2 495.03 462.86 25.85 o 4 4 2 10816.99 11167.97 278.04 o 6 4 2 2456.16 2291.98 84.04 o 8 4 2 1472.98 1287.21 60.71 o 10 4 2 1003.09 718.13 153.67 o 12 4 2 2.69 1.86 18.63 o 14 4 2 510.42 488.03 74.51 o 16 4 2 195.52 219.80 57.74 o 18 4 2 14.78 35.39 26.08 o 20 4 2 2.81 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