#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214572.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_2214572_Fobs loop_ _publ_author_name 'Gao, Yu-Xiang' 'Wang, Li-Bin' 'Hao, Xiang-Rong' _publ_section_title ; Poly[chlorido(\m~3~-1,2,4-triazolato)manganese(II)] ; _journal_coeditor_code CF2116 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2142 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.783 _cell_angle_gamma 90.000 _cell_length_a 6.2765 _cell_length_b 9.6631 _cell_length_c 8.6724 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7959 _cod_data_source_file cf2116Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 238.59 19.06 1.67 o 4 0 0 278.10 329.69 8.67 o 6 0 0 38.69 52.30 6.91 o 1 1 0 6738.99 7305.10 242.82 o 2 1 0 88.06 138.58 2.79 o 3 1 0 2195.79 2056.44 21.01 o 4 1 0 1150.44 1079.96 15.09 o 5 1 0 87.20 76.25 4.75 o 6 1 0 72.12 60.75 5.08 o 7 1 0 1.38 0.34 3.09 o 0 2 0 1598.61 1885.37 24.50 o 1 2 0 8386.38 7746.08 99.65 o 2 2 0 1216.98 1214.24 12.74 o 3 2 0 903.35 997.87 11.81 o 4 2 0 140.25 134.88 4.53 o 5 2 0 670.32 693.54 14.03 o 6 2 0 0.24 1.33 2.59 o 7 2 0 335.52 330.34 13.02 o 1 3 0 442.30 302.10 5.40 o 2 3 0 2639.82 2642.89 21.83 o 3 3 0 921.31 764.24 14.40 o 4 3 0 2201.44 2178.23 26.30 o 5 3 0 81.12 82.14 4.98 o 6 3 0 349.29 290.69 16.61 o 7 3 0 0.11 -2.83 2.83 o 0 4 0 786.80 897.02 14.19 o 1 4 0 2461.95 2157.89 25.98 o 2 4 0 980.97 895.92 11.01 o 3 4 0 1115.57 1132.05 15.95 o 4 4 0 13.66 18.53 3.50 o 5 4 0 506.03 496.70 11.97 o 6 4 0 4.87 5.98 3.42 o 7 4 0 422.19 452.41 15.86 o 1 5 0 2536.92 2634.54 25.49 o 2 5 0 231.64 144.38 3.99 o 3 5 0 847.47 813.38 13.12 o 4 5 0 1957.40 2020.43 28.94 o 5 5 0 0.27 -1.34 1.75 o 6 5 0 42.56 28.92 4.29 o 0 6 0 5335.90 5374.89 83.74 o 1 6 0 44.98 38.31 3.44 o 2 6 0 1394.36 1489.20 18.79 o 3 6 0 26.20 20.32 2.73 o 4 6 0 103.35 116.64 5.40 o 5 6 0 32.26 30.43 3.49 o 6 6 0 2.00 9.11 2.79 o 1 7 0 1602.11 1696.05 20.87 o 2 7 0 171.28 184.93 5.23 o 3 7 0 884.10 877.84 16.43 o 4 7 0 79.99 74.39 6.14 o 5 7 0 2.27 2.49 2.02 o 6 7 0 72.82 75.31 5.64 o 0 8 0 1063.26 1115.11 24.57 o 1 8 0 36.10 31.98 3.34 o 2 8 0 208.63 212.76 7.81 o 3 8 0 729.77 743.44 15.31 o 4 8 0 93.02 97.07 6.06 o 5 8 0 320.55 307.76 12.29 o 1 9 0 0.19 -1.40 1.40 o 2 9 0 422.74 427.90 12.30 o 3 9 0 135.02 150.05 8.99 o 4 9 0 427.03 363.19 11.25 o 0 10 0 3.80 9.32 3.43 o 1 10 0 266.40 295.69 8.69 o 2 10 0 312.39 337.10 11.50 o 3 10 0 267.26 240.99 12.94 o 4 10 0 1.42 -2.40 2.40 o 1 11 0 400.00 418.85 11.13 o 2 11 0 51.46 49.14 6.09 o 3 11 0 105.57 79.52 7.00 o 0 12 0 651.72 634.75 28.18 o -7 0 1 742.43 755.59 24.47 o -5 0 1 932.01 962.94 24.28 o -3 0 1 1223.29 1194.16 19.48 o -1 0 1 2674.85 2204.82 28.95 o 1 0 1 3643.01 3993.99 55.29 o 3 0 1 867.83 1162.25 21.83 o 5 0 1 1657.21 1703.55 36.76 o 7 0 1 471.51 492.59 19.87 o -7 1 1 6.51 6.74 3.92 o -6 1 1 372.28 370.19 20.16 o -5 1 1 14.68 20.89 2.89 o -4 1 1 3495.27 3303.12 33.20 o -3 1 1 1095.37 1040.48 12.41 o -2 1 1 2210.73 1542.01 15.86 o -1 1 1 5203.51 5138.16 56.49 o 0 1 1 681.05 749.93 8.16 o 1 1 1 1.21 33.81 1.19 o 2 1 1 705.68 962.86 10.69 o 3 1 1 88.07 86.06 2.35 o 4 1 1 2853.85 2929.92 32.90 o 5 1 1 0.76 -0.02 1.79 o 6 1 1 287.93 278.00 13.18 o 7 1 1 34.56 25.93 5.15 o -7 2 1 338.70 374.85 13.74 o -6 2 1 176.21 175.24 8.76 o -5 2 1 31.13 34.66 3.40 o -4 2 1 466.81 507.35 8.24 o -3 2 1 152.93 159.94 3.74 o -2 2 1 7529.40 7686.30 114.03 o -1 2 1 1769.29 1237.73 12.37 o 0 2 1 4333.08 4759.68 44.05 o 1 2 1 9741.73 9101.25 176.12 o 2 2 1 1.08 32.20 2.18 o 3 2 1 6.66 4.55 1.20 o 4 2 1 224.61 207.65 6.27 o 5 2 1 538.94 529.30 12.11 o 6 2 1 39.49 29.78 4.71 o 7 2 1 87.27 93.80 8.18 o -7 3 1 1.70 7.26 3.82 o -6 3 1 0.86 5.80 2.98 o -5 3 1 73.69 78.46 4.91 o -4 3 1 8.35 6.08 1.55 o -3 3 1 10342.18 10374.51 125.53 o -2 3 1 51.32 35.75 1.59 o -1 3 1 501.14 977.63 11.64 o 0 3 1 398.34 291.24 4.16 o 1 3 1 2226.39 2410.31 21.12 o 2 3 1 86.61 72.74 2.80 o 3 3 1 1428.73 1335.01 17.06 o 4 3 1 122.31 108.91 5.70 o 5 3 1 190.14 223.09 13.91 o 6 3 1 29.57 34.85 6.48 o 7 3 1 141.42 114.96 8.81 o -7 4 1 80.61 80.22 6.70 o -6 4 1 131.51 129.60 7.04 o -5 4 1 72.80 87.60 4.78 o -4 4 1 1244.62 1273.50 18.39 o -3 4 1 574.14 531.93 8.27 o -2 4 1 1295.12 1513.65 16.12 o -1 4 1 526.89 428.50 6.73 o 0 4 1 7328.46 7227.68 63.95 o 1 4 1 636.91 621.63 7.67 o 2 4 1 7.25 54.12 3.86 o 3 4 1 128.66 159.16 4.23 o 4 4 1 288.28 258.40 7.70 o 5 4 1 173.53 191.42 7.43 o 6 4 1 153.39 167.05 9.30 o -6 5 1 447.37 443.71 11.10 o -5 5 1 52.21 48.12 4.18 o -4 5 1 442.46 497.43 20.40 o -3 5 1 1078.40 1053.10 12.21 o -2 5 1 24.68 33.36 2.20 o -1 5 1 488.85 569.57 8.63 o 0 5 1 920.89 920.17 11.77 o 1 5 1 1084.76 1095.53 12.35 o 2 5 1 947.51 1007.34 12.80 o 3 5 1 262.72 252.07 6.59 o 4 5 1 778.95 801.93 14.01 o 5 5 1 183.27 211.81 7.34 o 6 5 1 343.35 334.45 16.05 o -6 6 1 52.29 86.64 5.69 o -5 6 1 865.52 879.12 15.94 o -4 6 1 6.68 8.98 2.11 o -3 6 1 31.90 38.17 2.75 o -2 6 1 73.13 61.94 3.08 o -1 6 1 7.31 20.45 5.44 o 0 6 1 1165.29 1009.60 12.05 o 1 6 1 1305.78 1299.64 16.50 o 2 6 1 146.79 117.67 5.36 o 3 6 1 1040.60 1085.76 16.58 o 4 6 1 3.06 3.69 1.80 o 5 6 1 870.75 911.01 16.69 o 6 6 1 0.07 -0.04 2.49 o -6 7 1 382.89 360.61 12.22 o -5 7 1 188.54 191.34 8.21 o -4 7 1 716.74 712.74 15.13 o -3 7 1 0.37 2.22 1.78 o -2 7 1 207.17 166.10 5.01 o -1 7 1 1136.90 1119.76 21.37 o 0 7 1 29.70 38.54 2.85 o 1 7 1 33.76 46.24 2.82 o 2 7 1 676.22 732.17 13.86 o 3 7 1 0.19 0.37 1.59 o 4 7 1 1350.74 1367.14 26.86 o 5 7 1 20.03 28.99 3.66 o -5 8 1 35.25 26.42 4.15 o -4 8 1 470.16 483.32 12.45 o -3 8 1 120.46 121.79 6.05 o -2 8 1 667.80 684.63 11.77 o -1 8 1 30.18 30.66 2.65 o 0 8 1 914.50 901.22 15.08 o 1 8 1 800.07 796.93 13.95 o 2 8 1 275.39 284.92 8.39 o 3 8 1 163.68 154.65 7.24 o 4 8 1 0.36 0.81 2.16 o 5 8 1 199.67 194.16 10.19 o -5 9 1 174.59 171.13 10.83 o -4 9 1 61.20 83.46 6.49 o -3 9 1 964.59 954.51 18.52 o -2 9 1 4.39 3.46 2.04 o -1 9 1 740.17 812.98 14.90 o 0 9 1 0.31 2.57 1.72 o 1 9 1 775.46 800.02 14.74 o 2 9 1 26.16 30.35 4.07 o 3 9 1 103.55 113.54 6.39 o 4 9 1 46.74 51.93 6.74 o -4 10 1 264.35 230.32 12.00 o -3 10 1 0.89 1.20 2.44 o -2 10 1 908.98 891.44 20.02 o -1 10 1 25.80 27.81 3.45 o 0 10 1 408.12 382.58 9.98 o 1 10 1 1.17 1.33 1.85 o 2 10 1 314.96 329.13 11.38 o 3 10 1 100.48 98.84 7.26 o 4 10 1 1.25 0.53 2.94 o -3 11 1 219.48 212.83 13.70 o -2 11 1 41.31 59.25 6.76 o -1 11 1 324.67 332.97 9.88 o 0 11 1 114.19 137.88 7.03 o 1 11 1 114.46 110.40 7.51 o 2 11 1 257.90 239.62 10.44 o 0 12 1 110.75 137.04 10.09 o -6 0 2 1152.58 1154.16 29.59 o -4 0 2 659.06 834.70 16.52 o -2 0 2 4250.45 4584.34 59.60 o 0 0 2 10799.62 11509.70 166.54 o 2 0 2 258.30 132.16 4.72 o 4 0 2 11.13 8.67 2.84 o 6 0 2 909.46 956.82 27.17 o -7 1 2 41.88 34.50 5.25 o -6 1 2 260.98 268.86 10.27 o -5 1 2 603.38 612.55 11.39 o -4 1 2 81.98 89.69 3.51 o -3 1 2 5693.23 5677.52 52.65 o -2 1 2 2010.19 1752.17 16.56 o -1 1 2 35.63 231.63 4.96 o 0 1 2 257.48 75.05 1.72 o 1 1 2 4550.64 4347.65 38.74 o 2 1 2 965.09 981.51 10.39 o 3 1 2 45.86 37.04 3.36 o 4 1 2 1072.94 1045.42 20.64 o 5 1 2 979.21 991.74 18.03 o 6 1 2 40.26 34.82 4.47 o 7 1 2 160.95 132.13 9.37 o -7 2 2 374.35 349.73 13.11 o -6 2 2 313.83 320.95 11.50 o -5 2 2 126.44 149.60 5.40 o -4 2 2 301.37 362.65 6.86 o -3 2 2 36.21 44.23 2.09 o -2 2 2 729.16 783.47 10.04 o -1 2 2 124.26 216.84 3.07 o 0 2 2 2328.87 2201.67 18.98 o 1 2 2 4479.89 4597.59 38.51 o 2 2 2 18.96 1.90 0.82 o 3 2 2 1331.83 1490.27 16.77 o 4 2 2 0.12 0.25 1.33 o 5 2 2 1283.85 1283.88 22.64 o 6 2 2 192.96 198.73 9.98 o 7 2 2 3.82 2.51 3.43 o -7 3 2 1.07 1.29 2.81 o -6 3 2 266.87 260.62 12.34 o -5 3 2 23.13 24.65 3.16 o -4 3 2 374.53 374.47 7.17 o -3 3 2 311.04 260.07 4.77 o -2 3 2 956.73 795.21 8.71 o -1 3 2 262.50 180.59 3.20 o 0 3 2 637.15 943.07 9.47 o 1 3 2 351.27 281.56 3.93 o 2 3 2 4614.75 4782.57 48.83 o 3 3 2 39.82 36.82 3.45 o 4 3 2 2712.17 2746.45 32.13 o 5 3 2 8.94 8.88 3.00 o 6 3 2 52.31 38.02 5.26 o -7 4 2 555.87 638.30 27.97 o -6 4 2 3.92 0.10 2.08 o -5 4 2 24.73 33.00 3.56 o -4 4 2 1071.64 1086.11 16.69 o -3 4 2 378.51 319.08 6.14 o -2 4 2 71.48 105.52 2.96 o -1 4 2 249.23 285.55 4.56 o 0 4 2 116.48 132.77 2.98 o 1 4 2 5764.02 5731.59 47.91 o 2 4 2 495.33 436.21 5.97 o 3 4 2 1186.97 1322.91 15.70 o 4 4 2 43.84 48.05 3.96 o 5 4 2 574.37 573.31 15.88 o 6 4 2 152.65 167.54 9.48 o -6 5 2 106.82 111.44 6.09 o -5 5 2 474.11 488.39 10.87 o -4 5 2 268.51 258.84 7.14 o -3 5 2 1583.15 1590.01 18.03 o -2 5 2 1153.47 956.72 11.89 o -1 5 2 742.43 889.10 10.96 o 0 5 2 72.88 24.54 1.59 o 1 5 2 1106.22 1078.82 12.47 o 2 5 2 1954.62 1934.97 23.16 o 3 5 2 8.08 6.70 1.64 o 4 5 2 452.09 463.43 10.25 o 5 5 2 375.95 392.72 10.02 o 6 5 2 16.91 5.94 2.97 o -6 6 2 578.83 611.86 15.70 o -5 6 2 15.40 17.77 2.94 o -4 6 2 238.82 258.58 13.27 o -3 6 2 27.12 30.17 2.21 o -2 6 2 2731.65 2733.19 30.87 o -1 6 2 3.58 2.81 1.08 o 0 6 2 2084.34 2110.23 21.89 o 1 6 2 414.79 376.89 8.30 o 2 6 2 57.69 53.45 3.68 o 3 6 2 93.46 91.25 4.52 o 4 6 2 208.91 198.10 6.85 o 5 6 2 50.10 57.49 4.69 o 6 6 2 235.64 203.85 9.54 o -6 7 2 39.11 29.02 5.42 o -5 7 2 346.77 313.23 12.57 o -4 7 2 12.06 9.86 2.83 o -3 7 2 1062.97 1068.68 19.10 o -2 7 2 8.02 5.30 1.51 o -1 7 2 1054.56 1129.72 15.47 o 0 7 2 155.60 168.09 4.65 o 1 7 2 979.62 952.00 13.78 o 2 7 2 331.10 332.83 8.78 o 3 7 2 63.52 58.42 6.10 o 4 7 2 96.44 98.94 5.38 o 5 7 2 240.83 232.63 8.39 o -5 8 2 85.44 86.85 8.01 o -4 8 2 220.64 183.59 10.00 o -3 8 2 0.94 1.37 2.30 o -2 8 2 286.18 302.98 7.35 o -1 8 2 250.09 238.88 6.19 o 0 8 2 840.88 888.74 15.10 o 1 8 2 353.50 369.40 8.74 o 2 8 2 47.97 49.97 4.18 o 3 8 2 1159.71 1204.50 21.34 o 4 8 2 0.19 1.80 2.24 o 5 8 2 143.61 115.04 7.07 o -5 9 2 3.18 6.88 3.90 o -4 9 2 8.77 0.62 2.94 o -3 9 2 251.77 257.86 11.04 o -2 9 2 0.62 1.67 1.68 o -1 9 2 74.62 85.56 4.76 o 0 9 2 707.88 741.71 16.56 o 1 9 2 24.97 30.66 3.90 o 2 9 2 1014.80 1055.46 21.74 o 3 9 2 15.90 15.34 3.27 o 4 9 2 535.29 504.33 16.56 o -4 10 2 88.97 81.66 8.18 o -3 10 2 1.72 6.61 4.13 o -2 10 2 21.75 17.93 3.78 o -1 10 2 71.27 72.34 4.81 o 0 10 2 53.54 49.81 4.44 o 1 10 2 951.06 959.99 20.70 o 2 10 2 62.41 88.79 6.53 o 3 10 2 431.45 371.56 25.71 o -2 11 2 62.26 62.93 8.07 o -1 11 2 343.83 350.24 12.11 o 0 11 2 70.41 62.18 5.66 o 1 11 2 79.39 78.37 6.72 o 2 11 2 247.31 232.82 14.53 o -7 0 3 458.13 509.97 26.19 o -5 0 3 62.58 63.11 6.55 o -3 0 3 1.69 32.13 3.52 o -1 0 3 5762.99 6110.77 76.11 o 1 0 3 7864.85 8443.24 89.81 o 3 0 3 1003.14 1178.23 20.67 o 5 0 3 521.20 525.73 17.59 o -7 1 3 80.52 80.87 7.18 o -6 1 3 245.47 240.99 8.42 o -5 1 3 162.64 144.72 5.03 o -4 1 3 30.81 30.87 2.39 o -3 1 3 1207.50 1185.98 13.12 o -2 1 3 5102.13 4866.38 41.24 o -1 1 3 64.48 120.44 3.78 o 0 1 3 544.94 895.92 8.82 o 1 1 3 717.78 556.67 6.29 o 2 1 3 6355.80 6493.16 58.07 o 3 1 3 739.40 698.03 9.04 o 4 1 3 497.44 494.83 10.97 o 5 1 3 208.09 194.09 9.61 o 6 1 3 0.31 0.86 2.36 o -7 2 3 89.08 97.71 9.87 o -6 2 3 822.87 800.95 16.37 o -5 2 3 108.22 101.66 4.29 o -4 2 3 468.77 547.63 8.34 o -3 2 3 343.14 248.78 4.70 o -2 2 3 3986.94 3826.20 35.88 o -1 2 3 2021.01 1918.90 19.22 o 0 2 3 711.42 720.13 7.44 o 1 2 3 3779.94 3743.88 34.67 o 2 2 3 532.36 465.91 6.13 o 3 2 3 21.86 38.35 2.27 o 4 2 3 575.30 588.78 10.87 o 5 2 3 156.64 165.83 7.02 o 6 2 3 320.36 316.46 12.37 o -7 3 3 47.25 22.14 5.02 o -6 3 3 2.84 2.21 2.64 o -5 3 3 1470.67 1493.80 21.21 o -4 3 3 19.30 16.49 1.96 o -3 3 3 4219.02 4360.06 38.69 o -2 3 3 61.52 45.90 2.27 o -1 3 3 160.50 272.54 4.00 o 0 3 3 1.96 4.02 1.17 o 1 3 3 519.60 410.19 5.72 o 2 3 3 20.01 17.25 1.61 o 3 3 3 926.71 898.76 11.95 o 4 3 3 0.24 -0.76 1.19 o 5 3 3 760.51 758.92 18.69 o 6 3 3 0.71 2.72 3.04 o -7 4 3 15.75 7.06 4.32 o -6 4 3 556.40 581.85 17.09 o -5 4 3 6.03 6.02 2.56 o -4 4 3 593.26 653.06 10.39 o -3 4 3 20.28 27.99 2.44 o -2 4 3 3660.04 3556.59 31.42 o -1 4 3 627.54 625.51 8.08 o 0 4 3 526.39 507.43 6.55 o 1 4 3 671.22 700.10 7.97 o 2 4 3 1343.21 1230.35 16.11 o 3 4 3 705.83 682.05 10.07 o 4 4 3 29.44 27.39 3.22 o 5 4 3 10.87 12.20 3.47 o 6 4 3 616.03 622.46 18.31 o -6 5 3 73.82 67.45 7.50 o -5 5 3 140.37 136.22 7.10 o -4 5 3 4.25 6.94 3.85 o -3 5 3 1491.89 1431.65 18.81 o -2 5 3 453.41 469.75 7.42 o -1 5 3 57.76 93.89 2.54 o 0 5 3 2878.30 2934.32 26.68 o 1 5 3 90.44 64.60 3.79 o 2 5 3 1800.37 1805.67 21.25 o 3 5 3 271.41 260.73 6.94 o 4 5 3 188.19 193.33 7.80 o 5 5 3 180.91 181.06 9.49 o 6 5 3 19.37 24.22 5.06 o -6 6 3 79.09 89.91 7.93 o -5 6 3 34.59 38.73 5.48 o -4 6 3 155.68 163.34 16.87 o -3 6 3 110.07 116.66 4.51 o -2 6 3 311.30 275.87 6.25 o -1 6 3 1918.81 1952.13 22.97 o 0 6 3 30.13 29.48 2.00 o 1 6 3 3790.93 3922.26 37.90 o 2 6 3 174.13 162.92 6.14 o 3 6 3 266.04 283.89 9.96 o 4 6 3 41.82 50.17 6.79 o 5 6 3 356.28 411.76 12.31 o -6 7 3 118.69 135.56 14.98 o -5 7 3 46.34 41.18 5.83 o -4 7 3 7.75 6.34 3.06 o -3 7 3 94.43 86.22 4.31 o -2 7 3 1158.92 1142.11 16.59 o -1 7 3 685.69 703.38 11.47 o 0 7 3 1177.44 1229.78 16.33 o 1 7 3 176.20 190.64 5.33 o 2 7 3 1118.11 1163.01 19.36 o 3 7 3 38.08 34.56 5.11 o 4 7 3 391.40 389.31 10.07 o 5 7 3 33.91 27.80 3.86 o -5 8 3 18.23 24.46 5.21 o -4 8 3 471.63 443.23 14.95 o -3 8 3 41.03 53.00 3.79 o -2 8 3 724.93 733.18 18.03 o -1 8 3 761.91 778.35 12.54 o 0 8 3 156.77 154.40 5.62 o 1 8 3 578.05 599.92 14.08 o 2 8 3 197.78 190.05 7.09 o 3 8 3 155.28 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