#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016410.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_2016410_Fobs loop_ _publ_author_name 'Wang, Xin-Qiang' 'Yu, Wen-Tao' 'Xu, Dong' 'Fan, Jian-Dong' 'Zhang, Guang-Hui' 'Ren, Quan' _publ_section_title ; Tetraphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III) acetone solvate and ethyltriphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III) ; _journal_coeditor_code SK3168 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m46 _journal_page_last m49 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.772 _cell_angle_gamma 90.000 _cell_length_a 24.4198 _cell_length_b 7.4511 _cell_length_c 23.1654 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file sk3168Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TPADTA in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 729.76 _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, -y, -z' 'x, -y, 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 1 0 0 362.09 -0.80 0.80 o 2 0 0 78648.56 78553.89 1603.67 o 3 0 0 233.87 273.39 16.97 o 4 0 0 53037.70 59083.58 959.03 o 5 0 0 1164.31 1374.63 53.53 o 6 0 0 27199.44 30581.62 549.77 o 7 0 0 5447.19 5569.80 196.54 o 8 0 0 47546.32 48722.47 520.36 o 9 0 0 6474.16 6557.61 100.64 o 10 0 0 41696.63 43482.81 476.24 o 11 0 0 10059.13 10052.84 143.78 o 12 0 0 13844.29 13794.52 186.17 o 13 0 0 720.50 706.94 43.00 o 14 0 0 463.80 495.87 37.21 o 15 0 0 1887.24 2062.53 72.03 o 16 0 0 19326.32 19704.22 263.30 o 17 0 0 5720.33 5245.54 144.18 o 18 0 0 1468.84 1391.78 81.14 o 19 0 0 4689.21 4686.48 197.40 o 20 0 0 9021.98 8681.77 212.74 o 21 0 0 5320.75 5498.34 163.73 o 22 0 0 1383.49 1656.40 136.68 o 23 0 0 2625.26 2607.54 172.05 o 24 0 0 2857.89 2842.69 185.43 o 25 0 0 6072.65 6056.48 262.41 o 26 0 0 485.36 665.21 124.73 o 27 0 0 3188.99 3400.92 216.02 o 28 0 0 966.59 845.38 140.98 o 0 1 0 25941.03 28014.56 543.07 o 1 1 0 506.42 550.79 14.60 o 2 1 0 74421.72 80137.30 864.40 o 3 1 0 4536.61 4661.54 83.29 o 4 1 0 326567.88 312327.91 3294.46 o 5 1 0 2357.46 2628.85 62.99 o 6 1 0 49035.56 51047.68 615.64 o 7 1 0 4755.19 4611.44 74.35 o 8 1 0 22051.54 23503.35 211.25 o 9 1 0 1214.99 1205.57 32.16 o 10 1 0 10277.66 10211.20 118.94 o 11 1 0 5347.08 5644.30 87.35 o 12 1 0 12223.02 12953.10 163.24 o 13 1 0 4830.82 4695.27 66.21 o 14 1 0 19452.55 19709.63 224.38 o 15 1 0 11685.38 11203.78 135.08 o 16 1 0 6442.10 6203.93 95.71 o 17 1 0 5278.51 5197.01 89.93 o 18 1 0 6553.83 6731.63 139.69 o 19 1 0 2760.04 2635.12 78.26 o 20 1 0 3613.41 3630.67 92.14 o 21 1 0 7807.44 7654.75 191.31 o 22 1 0 889.79 960.05 118.99 o 23 1 0 4239.41 4472.16 154.35 o 24 1 0 1938.63 2074.67 115.05 o 25 1 0 5324.00 5324.14 174.06 o 26 1 0 504.48 625.09 89.88 o 27 1 0 1982.13 2021.36 128.85 o 28 1 0 149.22 179.48 82.77 o 0 2 0 55360.23 56857.49 724.52 o 1 2 0 1358.27 1389.89 70.70 o 2 2 0 14232.92 13916.25 137.73 o 3 2 0 1138.63 1369.61 45.21 o 4 2 0 17522.64 18376.89 217.47 o 5 2 0 10177.95 11062.78 123.09 o 6 2 0 41005.34 45445.81 425.57 o 7 2 0 2778.66 3033.99 48.79 o 8 2 0 632.46 597.31 18.45 o 9 2 0 16136.61 15855.41 149.11 o 10 2 0 24103.60 25527.24 207.96 o 11 2 0 6145.40 5716.84 63.48 o 12 2 0 2356.95 2273.43 42.10 o 13 2 0 1232.85 1152.66 31.16 o 14 2 0 6320.77 6443.93 84.96 o 15 2 0 5094.23 5182.55 95.70 o 16 2 0 2788.98 2772.89 59.36 o 17 2 0 2211.11 2135.12 60.37 o 18 2 0 2343.49 2251.70 64.07 o 19 2 0 3573.82 3608.85 81.09 o 20 2 0 2389.49 2404.57 76.89 o 21 2 0 4151.28 4143.02 116.50 o 22 2 0 3718.02 3576.48 110.39 o 23 2 0 1841.46 1923.80 106.92 o 24 2 0 435.18 427.83 78.71 o 25 2 0 901.38 1001.84 204.06 o 26 2 0 567.17 688.56 212.18 o 27 2 0 649.73 649.20 63.09 o 0 3 0 10335.84 10045.01 130.40 o 1 3 0 16530.03 17274.58 156.07 o 2 3 0 4175.07 4757.60 209.06 o 3 3 0 19314.58 20235.38 177.65 o 4 3 0 3541.09 3423.46 53.67 o 5 3 0 3887.50 3956.68 64.50 o 6 3 0 1775.07 1826.87 55.47 o 7 3 0 290.35 249.47 33.12 o 8 3 0 854.98 866.08 34.66 o 9 3 0 100.63 43.74 17.40 o 10 3 0 19.82 33.53 17.90 o 11 3 0 6478.39 6234.98 103.73 o 12 3 0 128.32 158.56 28.33 o 13 3 0 1768.71 1637.49 43.76 o 14 3 0 26.24 15.62 21.03 o 15 3 0 408.93 399.54 30.20 o 16 3 0 1126.41 961.09 40.39 o 17 3 0 34.06 17.83 25.08 o 18 3 0 201.63 135.41 29.52 o 19 3 0 656.88 496.72 53.01 o 20 3 0 973.44 859.88 63.53 o 21 3 0 30.48 75.38 47.22 o 22 3 0 32.18 -55.74 55.74 o 23 3 0 115.17 188.76 70.47 o 24 3 0 675.41 656.32 87.65 o 25 3 0 60.34 -42.54 69.39 o 26 3 0 17.54 -45.37 71.11 o 27 3 0 265.86 192.36 63.28 o 0 4 0 8786.39 8987.00 92.96 o 1 4 0 2109.03 1958.69 28.69 o 2 4 0 3285.12 3185.02 36.34 o 3 4 0 2126.55 2033.46 50.45 o 4 4 0 2597.16 2782.44 35.20 o 5 4 0 1714.42 1725.64 34.58 o 6 4 0 224.83 188.74 32.81 o 7 4 0 6.20 7.82 15.72 o 8 4 0 2192.13 2285.70 44.41 o 9 4 0 10.33 -14.55 20.08 o 10 4 0 182.62 255.70 31.78 o 11 4 0 3987.87 3814.37 70.77 o 12 4 0 237.58 228.24 35.87 o 13 4 0 2935.43 2822.28 68.68 o 14 4 0 20.56 30.57 25.71 o 15 4 0 97.19 78.55 28.38 o 16 4 0 714.91 648.34 41.25 o 17 4 0 92.32 108.89 32.90 o 18 4 0 1032.37 1084.00 56.52 o 19 4 0 71.37 30.59 39.70 o 20 4 0 341.76 346.55 54.58 o 21 4 0 745.44 734.92 65.46 o 22 4 0 198.21 223.54 67.41 o 23 4 0 110.58 278.60 108.00 o 24 4 0 444.28 383.26 114.21 o 25 4 0 40.51 -17.20 102.26 o 26 4 0 447.17 644.18 135.72 o 0 5 0 14432.59 14396.87 156.10 o 1 5 0 63.85 54.12 12.24 o 2 5 0 7958.05 8036.79 76.70 o 3 5 0 5.61 -12.18 15.11 o 4 5 0 19419.13 19056.34 199.00 o 5 5 0 40.56 78.23 18.78 o 6 5 0 7351.13 7306.75 89.43 o 7 5 0 324.42 259.73 27.66 o 8 5 0 5068.34 5245.15 94.89 o 9 5 0 3234.33 3100.21 74.44 o 10 5 0 1650.39 1698.06 59.45 o 11 5 0 1587.48 1411.73 64.08 o 12 5 0 11108.46 11177.31 160.87 o 13 5 0 1682.65 1504.65 86.56 o 14 5 0 3202.41 2890.10 82.20 o 15 5 0 1806.21 1818.20 70.33 o 16 5 0 3426.55 3328.22 169.46 o 17 5 0 2888.51 2851.48 104.91 o 18 5 0 530.74 504.39 74.28 o 19 5 0 2093.17 2147.55 95.92 o 20 5 0 1981.90 2093.46 96.61 o 21 5 0 1175.25 1199.59 101.81 o 22 5 0 1177.65 1245.39 146.71 o 23 5 0 1043.47 1398.78 158.18 o 24 5 0 1065.45 1084.33 152.45 o 0 6 0 31009.87 31191.46 698.78 o 1 6 0 5.85 11.22 36.94 o 2 6 0 31964.85 31503.75 390.35 o 3 6 0 200.60 152.13 40.62 o 4 6 0 14278.18 14147.46 317.90 o 5 6 0 192.98 281.09 45.72 o 6 6 0 21516.09 21546.10 293.73 o 7 6 0 34.05 -25.68 49.25 o 8 6 0 8599.83 8807.48 243.33 o 9 6 0 511.54 621.37 45.07 o 10 6 0 9397.89 9292.86 145.14 o 11 6 0 1264.74 1244.22 58.98 o 12 6 0 4452.96 4438.14 101.08 o 13 6 0 1550.82 1654.02 82.08 o 14 6 0 5133.06 5114.72 136.33 o 15 6 0 2654.26 2381.22 96.05 o 16 6 0 2064.52 1942.63 90.13 o 17 6 0 2164.68 2172.18 121.41 o 18 6 0 2518.70 2349.75 102.89 o 19 6 0 2343.05 2510.70 132.78 o 20 6 0 765.34 691.46 89.22 o 21 6 0 1333.90 1300.04 109.94 o 22 6 0 773.35 739.89 96.89 o 0 7 0 20572.36 19756.29 518.00 o 1 7 0 108.79 26.21 65.51 o 2 7 0 31585.01 32012.09 525.16 o 3 7 0 165.58 311.01 71.92 o 4 7 0 26132.11 26515.59 355.45 o 5 7 0 1279.16 1408.79 114.43 o 6 7 0 14546.27 13901.67 280.90 o 7 7 0 1339.54 1520.74 173.72 o 8 7 0 5604.72 5730.28 174.28 o 9 7 0 1108.24 1101.10 105.14 o 10 7 0 6365.73 6443.98 303.76 o 11 7 0 976.51 906.35 125.69 o 12 7 0 1803.90 1653.42 110.00 o 13 7 0 688.63 582.70 87.45 o 14 7 0 1726.30 1676.09 136.44 o 15 7 0 657.20 579.99 87.58 o 16 7 0 791.21 812.41 144.80 o 17 7 0 773.21 687.20 140.02 o 18 7 0 1633.07 1413.15 182.08 o 19 7 0 1089.09 665.22 155.79 o 0 8 0 17787.84 17288.99 500.68 o 1 8 0 0.60 35.66 66.13 o 2 8 0 3474.63 3706.39 436.83 o 3 8 0 7.05 27.10 64.46 o 4 8 0 6438.65 6268.41 198.39 o 5 8 0 427.42 504.16 137.15 o 6 8 0 4957.03 5171.55 278.65 o 7 8 0 910.84 925.67 157.23 o 8 8 0 8331.63 8153.12 339.87 o 9 8 0 613.34 806.67 151.49 o 10 8 0 3022.70 2655.35 214.11 o 11 8 0 405.15 191.63 127.59 o 12 8 0 2798.32 2836.93 235.14 o 13 8 0 437.69 508.46 144.32 o 14 8 0 583.43 516.59 160.09 o 15 8 0 1274.06 1199.03 179.21 o 16 8 0 2477.94 2585.02 237.04 o 0 9 0 2506.77 2497.10 205.03 o 1 9 0 154.68 160.80 89.21 o 2 9 0 1655.53 1828.31 135.97 o 3 9 0 958.69 1009.26 111.33 o 4 9 0 2393.68 2153.47 215.06 o 5 9 0 652.67 486.01 159.61 o 6 9 0 874.28 760.79 168.22 o 7 9 0 590.88 628.89 154.83 o 8 9 0 1007.81 857.81 169.17 o 9 9 0 310.40 16.25 147.66 o 10 9 0 483.52 311.58 165.82 o -28 1 1 307.54 291.61 110.63 o -27 1 1 190.44 271.54 78.05 o -26 1 1 1050.67 1161.87 127.60 o -25 1 1 630.44 733.94 87.51 o -24 1 1 1582.35 1643.69 106.92 o -23 1 1 263.46 300.05 65.85 o -22 1 1 479.38 442.63 66.57 o -21 1 1 3024.96 3130.30 86.42 o -20 1 1 2304.40 2264.87 66.84 o -19 1 1 198.75 166.60 30.81 o -18 1 1 1116.69 1063.88 45.96 o -17 1 1 4451.99 4058.86 109.00 o -16 1 1 2474.63 2515.01 60.15 o -15 1 1 43.86 17.91 17.49 o -14 1 1 3272.41 3478.98 52.74 o -13 1 1 5268.22 4973.78 61.40 o -12 1 1 1647.21 1755.38 40.72 o -11 1 1 523.38 407.33 20.39 o -10 1 1 3808.18 4053.90 57.83 o -9 1 1 2719.98 2705.96 63.54 o -8 1 1 768.20 613.68 27.32 o -7 1 1 5377.90 5631.62 58.63 o -6 1 1 45713.22 47230.74 515.22 o -5 1 1 136834.17 140105.63 1766.17 o -4 1 1 37735.20 39057.34 565.83 o -3 1 1 156.79 300.76 15.39 o -2 1 1 7263.79 7563.83 90.87 o -1 1 1 1813.12 2161.82 31.18 o 0 1 1 8143.88 8907.02 127.24 o 1 1 1 30952.91 32984.96 354.28 o 2 1 1 22367.08 23809.43 262.07 o 3 1 1 1397.17 1512.45 33.66 o 4 1 1 8678.74 9120.47 133.49 o 5 1 1 4715.73 4880.14 55.55 o 6 1 1 4062.77 4435.61 59.60 o 7 1 1 105.28 109.10 12.13 o 8 1 1 135.76 180.52 15.10 o 9 1 1 32995.01 34788.27 290.84 o 10 1 1 965.64 1041.21 30.20 o 11 1 1 342.29 381.12 19.35 o 12 1 1 3585.85 3720.18 69.92 o 13 1 1 3540.23 3752.79 67.06 o 14 1 1 2751.39 2729.47 49.87 o 15 1 1 501.27 531.17 27.91 o 16 1 1 581.54 572.58 31.62 o 17 1 1 5417.63 5491.00 131.09 o 18 1 1 1488.62 1463.29 60.02 o 19 1 1 1543.58 1578.83 63.89 o 20 1 1 3258.85 3246.39 101.66 o 21 1 1 1784.82 2005.05 88.71 o 22 1 1 1871.56 2069.93 91.33 o 23 1 1 58.18 172.67 52.37 o 24 1 1 1551.77 1533.06 71.60 o 25 1 1 1022.19 1198.47 133.09 o 26 1 1 173.18 68.67 70.66 o 27 1 1 211.02 335.24 86.31 o -28 2 1 221.39 173.49 90.56 o -27 2 1 1797.25 1725.90 160.34 o -26 2 1 241.59 316.63 79.67 o -25 2 1 1706.41 1511.00 108.56 o -24 2 1 1529.00 1247.73 95.52 o -23 2 1 3943.08 4038.62 144.31 o -22 2 1 2108.09 2143.45 77.05 o -21 2 1 4284.03 4138.24 97.72 o -20 2 1 2182.66 2185.96 73.15 o -19 2 1 5890.58 5548.06 97.76 o -18 2 1 3397.42 3299.17 73.99 o -17 2 1 2113.79 2139.32 53.28 o -16 2 1 8857.88 8867.34 107.49 o -15 2 1 6298.48 5912.62 82.17 o -14 2 1 5112.73 4850.51 71.28 o -13 2 1 6115.57 6136.49 99.88 o -12 2 1 14687.51 14241.57 131.98 o -11 2 1 7422.59 7244.46 95.60 o -10 2 1 39448.05 39718.48 307.19 o -9 2 1 499.98 539.40 19.24 o -8 2 1 39012.88 40089.96 340.37 o -7 2 1 563.33 791.86 45.21 o -6 2 1 93100.72 95342.46 702.08 o -5 2 1 1652.27 1711.40 43.11 o -4 2 1 11364.25 10612.54 135.10 o -3 2 1 6250.47 6419.77 87.80 o -2 2 1 61710.79 64015.28 576.29 o -1 2 1 1537.12 1588.34 26.23 o 0 2 1 49967.75 52043.79 470.54 o 1 2 1 438.60 466.02 18.97 o 2 2 1 21603.01 22519.78 214.71 o 3 2 1 1198.01 1571.65 38.15 o 4 2 1 29450.94 32302.04 308.65 o 5 2 1 8569.62 9824.03 113.42 o 6 2 1 17718.57 19130.42 198.06 o 7 2 1 827.29 824.04 22.15 o 8 2 1 23421.71 24140.26 199.60 o 9 2 1 91.66 99.34 12.94 o 10 2 1 24641.22 24758.75 190.56 o 11 2 1 7304.66 6924.26 72.76 o 12 2 1 5876.01 5630.97 65.77 o 13 2 1 4011.61 4188.04 57.09 o 14 2 1 8024.78 8011.02 107.56 o 15 2 1 11335.86 10822.00 158.07 o 16 2 1 6022.88 5746.04 84.80 o 17 2 1 6720.52 6383.35 125.41 o 18 2 1 8319.61 8002.84 135.55 o 19 2 1 7494.40 7527.77 134.00 o 20 2 1 4660.95 4545.72 119.60 o 21 2 1 3911.49 4132.20 125.91 o 22 2 1 1021.62 928.28 83.83 o 23 2 1 3177.52 3345.08 141.54 o 24 2 1 648.14 699.77 82.15 o 25 2 1 1263.72 1152.66 69.18 o 26 2 1 64.58 146.66 58.21 o 27 2 1 1569.31 1523.78 83.60 o -27 3 1 3153.09 3058.12 149.88 o -26 3 1 671.26 707.12 119.95 o -25 3 1 2531.55 2596.29 151.98 o -24 3 1 2069.55 2119.59 118.06 o -23 3 1 5017.97 5181.21 135.92 o -22 3 1 2158.15 2102.05 92.24 o -21 3 1 1877.39 1774.25 80.20 o -20 3 1 3481.90 3263.64 87.73 o -19 3 1 2667.23 2625.05 76.91 o -18 3 1 1452.20 1484.28 49.48 o -17 3 1 3625.70 3377.74 104.64 o -16 3 1 2982.26 2845.41 61.04 o -15 3 1 5375.04 5358.51 79.72 o -14 3 1 14116.18 14015.59 157.78 o -13 3 1 382.36 348.43 28.68 o -12 3 1 10960.08 10226.37 121.74 o -11 3 1 2774.50 2699.45 55.35 o -10 3 1 9156.75 9529.69 123.43 o -9 3 1 2836.60 2745.06 51.89 o -8 3 1 36208.00 35537.66 309.65 o -7 3 1 7274.30 7438.95 96.69 o -6 3 1 111264.16 113003.02 902.79 o -5 3 1 226.35 388.97 40.14 o -4 3 1 114030.95 116272.34 939.98 o -3 3 1 491.08 396.90 28.90 o -2 3 1 130575.39 129671.31 949.51 o -1 3 1 1235.76 1101.78 30.86 o 0 3 1 101027.52 101696.01 749.18 o 1 3 1 2055.69 1964.54 25.22 o 2 3 1 86847.40 90298.23 678.63 o 3 3 1 10848.15 11822.77 170.42 o 4 3 1 94708.30 96460.34 769.26 o 5 3 1 791.70 671.08 28.78 o 6 3 1 28440.37 28289.10 250.11 o 7 3 1 1488.21 1549.17 38.29 o 8 3 1 5922.49 5853.29 77.65 o 9 3 1 3361.52 3371.44 58.76 o 10 3 1 16568.51 16511.03 168.96 o 11 3 1 4124.80 4366.73 65.29 o 12 3 1 8443.03 8428.52 99.02 o 13 3 1 2237.58 2022.35 51.01 o 14 3 1 7546.70 7293.12 94.96 o 15 3 1 5995.81 5942.06 86.96 o 16 3 1 6374.39 6291.71 100.05 o 17 3 1 3189.96 3206.89 66.81 o 18 3 1 4325.95 4365.20 95.92 o 19 3 1 4202.37 4245.00 136.41 o 20 3 1 2909.08 2867.16 122.20 o 21 3 1 3448.03 3044.27 123.40 o 22 3 1 2246.64 2183.00 114.37 o 23 3 1 5719.61 5803.70 180.24 o 24 3 1 1194.26 1381.78 105.14 o 25 3 1 2404.75 2330.39 208.94 o 26 3 1 337.33 393.13 59.45 o -26 4 1 813.79 884.09 148.62 o -25 4 1 3236.61 3570.58 226.06 o -24 4 1 494.24 555.81 80.21 o -23 4 1 1616.13 1589.70 85.41 o -22 4 1 1636.02 1672.19 85.12 o -21 4 1 5004.54 4809.17 127.51 o -20 4 1 3284.07 3253.35 89.16 o -19 4 1 3294.48 3147.31 90.16 o -18 4 1 5506.80 5435.30 108.87 o -17 4 1 3695.81 3702.65 94.88 o -16 4 1 2738.42 2777.97 68.64 o -15 4 1 566.97 574.31 38.52 o -14 4 1 887.73 934.94 64.06 o -13 4 1 2668.15 2975.85 66.69 o -12 4 1 9949.00 10170.36 125.92 o -11 4 1 3560.22 3634.73 67.62 o -10 4 1 44129.63 43110.04 378.91 o -9 4 1 4726.55 4283.31 69.59 o -8 4 1 20909.82 20560.34 179.53 o -7 4 1 265.78 238.34 24.59 o -6 4 1 25243.07 25964.30 196.71 o -5 4 1 4920.15 4683.19 48.98 o -4 4 1 67300.65 66989.53 463.64 o -3 4 1 53.15 42.67 13.13 o -2 4 1 122680.73 123822.26 735.32 o -1 4 1 158.21 264.96 17.14 o 0 4 1 105450.64 105762.30 672.61 o 1 4 1 8.10 -18.30 19.28 o 2 4 1 34531.78 34330.51 246.53 o 3 4 1 128.76 104.85 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