#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210421.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_2210421_Fobs loop_ _publ_author_name 'Kan, Jian' 'Zhang, Li-Yi' 'Gao, Li-Bin' 'Shi, Lin-Xi' 'Chen, Zhong-Ning' _publ_section_title ; (Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-n-butylphosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate ; _journal_coeditor_code WW2042 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2255 _journal_page_last m2256 _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 95.120 _cell_angle_gamma 90.000 _cell_length_a 18.9433 _cell_length_b 20.9992 _cell_length_c 15.4852 _exptl_crystal_F_000 2544.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ww2042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.59 _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 4 0 0 127402.77 114980.47 541.12 o 6 0 0 21775.98 15588.20 118.64 o 8 0 0 26661.46 26411.91 145.20 o 10 0 0 7566.07 7114.58 95.32 o 12 0 0 11320.03 12099.49 119.96 o 14 0 0 10075.37 12138.87 185.47 o 16 0 0 4449.51 4112.75 126.56 o 18 0 0 7481.87 7991.72 211.96 o 20 0 0 898.27 920.24 96.32 o 22 0 0 468.53 389.65 94.29 o 3 1 0 10220.71 12604.50 60.18 o 5 1 0 144.55 89.34 10.26 o 7 1 0 1033.51 1561.29 21.42 o 9 1 0 11788.04 12182.35 90.16 o 11 1 0 179.90 92.37 9.87 o 13 1 0 772.40 567.79 19.51 o 15 1 0 2476.99 2228.56 29.76 o 17 1 0 3660.93 3347.27 86.96 o 19 1 0 367.49 296.59 28.42 o 21 1 0 378.80 379.35 61.55 o 4 2 0 671.60 164.14 10.61 o 6 2 0 2632.87 4085.04 40.49 o 8 2 0 6927.03 7835.70 54.63 o 10 2 0 1653.77 1237.75 23.58 o 12 2 0 9578.78 8886.10 66.65 o 14 2 0 889.21 754.06 21.73 o 16 2 0 536.62 661.87 39.15 o 18 2 0 176.84 191.10 21.94 o 20 2 0 102.06 98.74 26.11 o 22 2 0 77.08 148.41 58.41 o 1 3 0 64795.52 76616.35 719.16 o 3 3 0 222705.55 212973.72 7239.07 o 5 3 0 6291.40 3952.75 36.53 o 7 3 0 5637.18 4257.96 37.87 o 9 3 0 15640.57 17112.02 115.12 o 11 3 0 8030.08 8741.45 88.24 o 13 3 0 1532.28 1626.64 32.63 o 15 3 0 213.46 224.74 14.68 o 17 3 0 607.17 692.82 31.14 o 19 3 0 596.08 488.66 39.13 o 21 3 0 386.71 403.57 46.85 o 0 4 0 40763.43 40091.48 345.23 o 2 4 0 29120.37 31387.54 267.27 o 4 4 0 64831.08 69767.35 294.36 o 6 4 0 13144.37 15444.32 94.17 o 8 4 0 28301.02 29468.02 149.06 o 10 4 0 6101.98 6029.24 64.72 o 12 4 0 346.33 263.66 13.32 o 14 4 0 752.97 699.33 20.38 o 16 4 0 1.14 28.20 17.96 o 18 4 0 1614.57 1624.50 77.97 o 20 4 0 39.07 58.78 19.64 o 22 4 0 193.69 150.85 43.13 o 1 5 0 4585.75 4653.14 72.59 o 3 5 0 549.84 646.29 24.37 o 5 5 0 98.31 227.18 13.29 o 7 5 0 1436.29 1461.18 26.85 o 9 5 0 184.21 618.96 16.74 o 11 5 0 0.75 39.98 10.50 o 13 5 0 1939.36 1962.40 41.53 o 15 5 0 1.96 35.13 8.80 o 17 5 0 24.55 29.27 13.32 o 19 5 0 184.20 239.21 46.07 o 21 5 0 44.28 39.06 19.55 o 0 6 0 44086.33 44690.36 395.12 o 2 6 0 19469.99 18832.84 146.31 o 4 6 0 27826.11 27104.63 130.98 o 6 6 0 24253.30 23761.41 183.54 o 8 6 0 8601.94 8675.68 86.57 o 10 6 0 595.56 689.50 18.72 o 12 6 0 4955.81 5494.19 69.98 o 14 6 0 1665.75 1950.00 31.90 o 16 6 0 101.92 141.97 14.74 o 18 6 0 1582.05 1541.20 76.05 o 20 6 0 179.93 36.42 120.65 o 1 7 0 2328.34 2661.37 125.42 o 3 7 0 28346.17 31666.19 174.16 o 5 7 0 15951.56 16886.58 119.36 o 7 7 0 9480.42 7197.52 112.88 o 9 7 0 4294.63 3858.35 51.20 o 11 7 0 8764.32 7710.15 93.65 o 13 7 0 483.27 463.64 18.67 o 15 7 0 1532.32 1450.08 40.11 o 17 7 0 269.50 334.10 36.25 o 19 7 0 538.66 520.82 55.45 o 21 7 0 180.24 130.81 32.22 o 0 8 0 2276.44 3410.27 84.20 o 2 8 0 593.06 919.83 34.10 o 4 8 0 2857.14 3956.25 56.30 o 6 8 0 8112.72 9344.51 109.64 o 8 8 0 0.34 68.07 11.19 o 10 8 0 15.76 50.08 25.86 o 12 8 0 138.94 152.30 15.53 o 14 8 0 545.88 571.65 38.02 o 16 8 0 2000.96 1997.76 92.49 o 18 8 0 21.61 89.48 27.55 o 20 8 0 15.69 53.56 24.83 o 1 9 0 48136.05 49592.48 321.07 o 3 9 0 64761.89 66779.26 552.94 o 5 9 0 28068.10 27495.09 205.31 o 7 9 0 16794.81 17961.87 220.28 o 9 9 0 12283.00 13785.66 107.51 o 11 9 0 2499.86 2509.38 63.09 o 13 9 0 4255.76 4516.35 110.81 o 15 9 0 2678.20 2533.36 59.16 o 17 9 0 1998.54 1972.97 83.54 o 19 9 0 828.07 693.51 48.24 o 0 10 0 33119.94 44090.61 540.59 o 2 10 0 43538.39 53638.96 457.43 o 4 10 0 1801.50 1790.66 49.08 o 6 10 0 19017.51 19507.26 273.60 o 8 10 0 2355.52 2410.22 63.22 o 10 10 0 10252.33 10848.37 132.20 o 12 10 0 5981.03 5800.75 138.10 o 14 10 0 1443.38 1589.13 44.84 o 16 10 0 1563.49 1594.03 73.88 o 18 10 0 1198.20 1156.09 68.87 o 20 10 0 269.43 215.21 37.74 o 1 11 0 939.57 1420.47 51.25 o 3 11 0 1279.78 854.20 129.99 o 5 11 0 6299.13 7542.27 116.50 o 7 11 0 138.18 141.82 23.87 o 9 11 0 320.53 296.56 21.35 o 11 11 0 6973.42 7500.26 123.45 o 13 11 0 1623.41 1574.43 71.74 o 15 11 0 464.14 313.10 29.93 o 17 11 0 0.39 33.74 26.87 o 19 11 0 65.79 41.58 18.68 o 0 12 0 36005.61 38532.53 582.93 o 2 12 0 19791.10 17216.57 295.78 o 4 12 0 7436.16 6778.93 186.91 o 6 12 0 12642.74 13351.39 156.45 o 8 12 0 8708.90 9112.73 153.32 o 10 12 0 797.15 1067.69 36.39 o 12 12 0 3801.68 3972.10 100.64 o 14 12 0 412.10 400.62 29.84 o 16 12 0 1143.26 1169.74 107.19 o 18 12 0 136.89 138.22 27.29 o 1 13 0 18592.20 20969.31 339.89 o 3 13 0 11825.50 13216.90 173.43 o 5 13 0 4970.48 5086.21 123.29 o 7 13 0 6415.10 6386.39 116.82 o 9 13 0 21298.70 23618.66 315.74 o 11 13 0 2380.65 2218.63 64.05 o 13 13 0 1548.29 1441.19 65.13 o 15 13 0 810.60 781.31 52.71 o 17 13 0 694.56 658.20 54.81 o 19 13 0 318.75 316.87 49.41 o 0 14 0 169.63 432.98 60.51 o 2 14 0 74.66 224.43 42.48 o 4 14 0 3595.75 4005.88 106.23 o 6 14 0 411.56 333.72 51.93 o 8 14 0 5523.32 6299.89 129.90 o 10 14 0 1689.42 1727.02 67.97 o 12 14 0 4.77 32.50 13.35 o 14 14 0 66.10 62.87 34.01 o 16 14 0 21.42 65.77 30.33 o 18 14 0 1.53 77.35 30.48 o 1 15 0 11826.27 11814.24 231.68 o 3 15 0 7427.62 7284.61 157.98 o 5 15 0 7373.30 7762.60 206.04 o 7 15 0 1234.55 1152.08 51.68 o 9 15 0 1024.40 1037.19 49.21 o 11 15 0 46.10 43.92 15.28 o 13 15 0 2419.82 2557.87 100.99 o 15 15 0 102.13 157.32 28.85 o 17 15 0 537.81 541.19 52.44 o 0 16 0 1781.95 2005.21 95.79 o 2 16 0 13958.78 14541.78 256.83 o 4 16 0 1750.31 1614.69 61.73 o 6 16 0 1079.42 1046.72 66.88 o 8 16 0 989.49 809.04 64.91 o 10 16 0 301.07 307.60 63.91 o 12 16 0 1470.94 1450.62 57.86 o 14 16 0 324.01 368.61 46.24 o 16 16 0 801.05 817.86 60.80 o 1 17 0 350.03 391.86 52.47 o 3 17 0 300.57 343.59 49.75 o 5 17 0 601.62 639.83 53.34 o 7 17 0 155.01 120.70 32.48 o 9 17 0 1053.75 964.02 56.69 o 11 17 0 9.43 54.26 15.24 o 13 17 0 155.91 145.60 26.61 o 15 17 0 167.26 110.47 28.44 o 0 18 0 2965.42 2903.17 174.36 o 2 18 0 2744.70 2801.21 117.96 o 4 18 0 3298.53 3292.07 229.45 o 6 18 0 5467.14 5653.36 170.07 o 8 18 0 460.20 416.45 48.16 o 10 18 0 2293.61 2309.34 134.22 o 12 18 0 673.95 653.76 53.12 o 14 18 0 346.49 337.07 37.31 o 1 19 0 2481.84 2646.46 115.23 o 3 19 0 4420.66 4531.63 141.77 o 5 19 0 10423.67 11405.52 295.17 o 7 19 0 1789.12 1874.89 102.73 o 9 19 0 6376.32 7558.02 3984.07 o 11 19 0 1336.39 1506.54 91.04 o 13 19 0 2078.64 2160.53 106.66 o 0 20 0 557.63 609.49 124.07 o 2 20 0 25.06 75.14 26.76 o 4 20 0 101.14 88.01 35.19 o 6 20 0 460.41 454.22 52.91 o 8 20 0 472.98 405.16 49.41 o 10 20 0 135.33 152.50 35.14 o 12 20 0 445.90 555.04 65.54 o 1 21 0 2534.56 2280.80 134.75 o 3 21 0 3946.98 4123.86 167.35 o 5 21 0 1186.95 999.67 93.22 o 7 21 0 2071.58 2083.54 148.29 o 9 21 0 649.09 719.35 66.73 o 11 21 0 642.45 665.29 79.02 o 0 22 0 1766.72 1456.90 126.85 o 2 22 0 3325.85 3266.53 136.16 o 4 22 0 2901.45 2579.68 190.33 o 6 22 0 3491.92 3418.59 212.79 o 8 22 0 1419.68 1262.01 98.87 o 10 22 0 1917.54 1853.44 122.40 o 1 23 0 62.10 103.26 29.58 o 3 23 0 100.34 157.92 65.44 o 5 23 0 594.24 806.74 167.49 o 7 23 0 22.48 73.72 37.52 o 0 24 0 616.63 625.21 84.36 o 2 24 0 454.44 422.09 59.16 o 4 24 0 738.91 948.25 92.44 o 6 24 0 163.76 88.80 67.10 o -21 1 1 360.77 371.64 49.72 o -19 1 1 1166.20 1108.98 53.36 o -17 1 1 2776.27 2341.19 73.95 o -15 1 1 1155.35 1110.09 34.98 o -13 1 1 13147.50 13551.85 92.52 o -11 1 1 29732.76 30070.47 203.46 o -9 1 1 23522.54 27367.96 138.06 o -7 1 1 26498.74 30878.83 114.29 o -5 1 1 56715.92 58842.34 222.38 o -3 1 1 1039.93 1272.23 20.74 o 3 1 1 1100.64 1027.43 12.71 o 5 1 1 49252.98 52272.05 236.00 o 7 1 1 28479.84 29791.36 119.93 o 9 1 1 11994.50 12229.51 90.97 o 11 1 1 58.94 91.50 14.44 o 13 1 1 2996.54 2932.22 50.27 o 15 1 1 42.91 64.58 25.40 o 17 1 1 1075.28 940.64 35.21 o 19 1 1 753.68 787.37 62.10 o 21 1 1 442.55 498.27 53.36 o -22 2 1 60.32 56.26 34.06 o -20 2 1 1095.29 1250.91 64.52 o -18 2 1 445.88 386.06 27.45 o -16 2 1 6744.19 7202.58 126.60 o -14 2 1 475.44 358.61 17.42 o -12 2 1 8837.67 9592.75 96.09 o -10 2 1 17101.13 16338.20 148.13 o -8 2 1 59671.23 54594.88 294.91 o -6 2 1 18707.10 14569.06 79.17 o -4 2 1 1523.29 1178.85 27.38 o -2 2 1 178721.17 170132.69 5780.73 o 2 2 1 96877.96 106048.26 610.41 o 4 2 1 11078.91 12868.06 77.37 o 6 2 1 11529.67 9928.98 74.22 o 8 2 1 7320.39 6494.44 65.55 o 10 2 1 1900.88 1861.72 32.15 o 12 2 1 1117.69 1007.28 27.71 o 14 2 1 623.98 557.98 19.68 o 16 2 1 1455.53 1537.91 40.01 o 18 2 1 228.18 184.03 31.86 o 20 2 1 633.79 723.88 92.75 o 22 2 1 141.46 137.66 33.89 o -21 3 1 4.17 58.31 19.37 o -19 3 1 2.51 0.00 19.81 o -17 3 1 777.92 722.19 31.56 o -15 3 1 10.95 19.72 17.34 o -13 3 1 1526.82 1322.87 28.23 o -11 3 1 342.16 315.41 11.85 o -9 3 1 1403.73 1863.83 33.46 o -7 3 1 2945.45 4961.08 46.83 o -5 3 1 1711.81 3501.46 34.83 o -3 3 1 7390.77 7478.10 89.99 o -1 3 1 27186.49 26236.98 133.03 o 1 3 1 11223.02 8072.83 43.73 o 3 3 1 27085.82 30444.45 156.03 o 5 3 1 1487.05 1614.94 20.80 o 7 3 1 4035.89 3493.35 35.80 o 9 3 1 27.79 34.31 7.70 o 11 3 1 1.67 27.70 7.20 o 13 3 1 226.54 246.10 15.71 o 15 3 1 1.10 33.24 12.66 o 17 3 1 719.25 715.87 30.37 o 19 3 1 28.91 82.93 36.81 o 21 3 1 5.15 73.53 48.09 o -22 4 1 177.15 124.46 25.43 o -20 4 1 258.27 258.20 37.08 o -18 4 1 1407.37 1164.83 46.65 o -16 4 1 157.29 123.31 15.00 o -14 4 1 7583.36 6852.64 72.94 o -12 4 1 10823.65 11446.45 82.24 o -10 4 1 12009.51 13620.26 91.69 o -8 4 1 6768.97 7732.09 62.13 o -6 4 1 17049.38 24333.56 152.69 o -4 4 1 3892.00 6127.98 70.48 o -2 4 1 1636.38 1549.72 54.29 o 0 4 1 4837.82 3507.99 53.19 o 2 4 1 15273.68 12007.82 75.68 o 4 4 1 17174.91 14801.65 81.66 o 6 4 1 18705.03 20471.86 443.24 o 8 4 1 4289.45 5383.38 62.01 o 10 4 1 6907.02 6622.60 70.01 o 12 4 1 18.50 1.75 12.27 o 14 4 1 52.48 36.87 10.84 o 16 4 1 717.82 602.39 23.00 o 18 4 1 344.96 351.34 50.78 o 20 4 1 344.35 340.40 37.09 o 22 4 1 197.21 137.06 35.08 o -21 5 1 245.61 240.73 30.43 o -19 5 1 1993.92 2401.02 111.89 o -17 5 1 2900.46 2796.35 82.34 o -15 5 1 506.77 701.57 37.93 o -13 5 1 15935.79 17006.19 179.00 o -11 5 1 4651.94 3646.71 45.54 o -9 5 1 23603.86 22409.55 119.65 o -7 5 1 28510.80 25926.62 151.51 o -5 5 1 46602.36 37434.05 198.94 o -3 5 1 12011.61 10888.37 90.08 o -1 5 1 58346.92 68045.61 344.67 o 1 5 1 44519.02 53876.55 421.58 o 3 5 1 24564.98 29373.63 157.63 o 5 5 1 11201.82 11481.88 73.57 o 7 5 1 2895.75 2456.70 41.85 o 9 5 1 10512.53 9494.85 82.87 o 11 5 1 56.89 70.39 14.23 o 13 5 1 6833.62 7309.48 85.96 o 15 5 1 1120.45 832.74 30.53 o 17 5 1 240.58 196.66 28.18 o 19 5 1 1097.54 1121.29 92.37 o 21 5 1 243.26 193.24 49.32 o -20 6 1 457.12 389.55 41.17 o -18 6 1 3.87 47.61 47.22 o -16 6 1 1461.18 1377.08 86.99 o -14 6 1 1329.17 1482.71 54.82 o -12 6 1 958.67 979.24 28.21 o -10 6 1 35.83 137.09 16.81 o -8 6 1 4214.26 5122.69 61.78 o -6 6 1 22.12 37.04 15.33 o -4 6 1 4849.40 3586.14 49.54 o -2 6 1 4902.65 4117.33 64.31 o 0 6 1 11140.64 16341.99 197.28 o 2 6 1 13392.62 10014.10 85.02 o 4 6 1 3490.46 2509.09 38.30 o 6 6 1 11151.69 11751.47 77.76 o 8 6 1 196.63 195.63 12.82 o 10 6 1 539.35 605.10 21.07 o 12 6 1 1632.80 1533.08 33.55 o 14 6 1 172.96 229.26 16.39 o 16 6 1 996.99 910.20 28.27 o 18 6 1 1.50 19.09 53.55 o 20 6 1 231.12 116.99 65.77 o -21 7 1 235.95 236.47 39.19 o -19 7 1 454.10 482.94 46.14 o -17 7 1 1524.55 1331.37 60.47 o -15 7 1 2541.94 2782.92 67.48 o -13 7 1 3864.70 3619.68 63.70 o -11 7 1 9435.15 10204.64 86.01 o -9 7 1 5016.69 6108.54 84.60 o -7 7 1 6950.69 8904.94 105.68 o -5 7 1 17739.72 21459.77 131.22 o -3 7 1 1187.06 1189.51 37.03 o -1 7 1 7188.70 5450.83 80.30 o 1 7 1 22019.61 17114.01 235.12 o 3 7 1 1694.67 983.54 23.08 o 5 7 1 31504.83 33152.22 234.09 o 7 7 1 7578.72 7449.31 68.49 o 9 7 1 195.41 122.57 11.81 o 11 7 1 3063.45 3739.88 64.94 o 13 7 1 35.22 63.13 15.83 o 15 7 1 9.68 81.15 20.85 o 17 7 1 1.16 11.91 40.48 o 19 7 1 265.33 215.10 32.81 o 21 7 1 200.77 126.16 52.84 o -20 8 1 854.08 998.38 73.53 o -18 8 1 2405.65 2668.57 101.85 o -16 8 1 1568.00 1643.83 57.94 o -14 8 1 7025.20 6789.55 105.54 o -12 8 1 5610.62 5565.60 80.41 o -10 8 1 19902.10 20260.67 165.32 o -8 8 1 27413.87 24395.64 229.74 o -6 8 1 12926.73 10874.50 122.16 o -4 8 1 28258.14 25890.09 190.83 o -2 8 1 5567.40 5266.77 117.19 o 0 8 1 25051.31 31453.06 213.99 o 2 8 1 39323.28 48176.47 742.24 o 4 8 1 38687.77 44558.55 296.07 o 6 8 1 4465.93 4606.74 57.27 o 8 8 1 450.92 308.95 35.65 o 10 8 1 8629.54 8239.47 134.58 o 12 8 1 478.88 464.52 20.77 o 14 8 1 664.77 702.80 29.01 o 16 8 1 139.94 145.95 18.05 o 18 8 1 664.97 751.51 75.22 o 20 8 1 312.20 266.86 33.54 o -21 9 1 191.20 162.10 39.17 o -19 9 1 312.69 361.01 50.14 o -17 9 1 213.76 203.13 31.73 o -15 9 1 188.29 141.47 17.53 o -13 9 1 3730.95 3708.79 81.31 o -11 9 1 17.43 35.87 13.17 o -9 9 1 7585.87 8223.55 127.12 o -7 9 1 372.99 291.74 22.10 o -5 9 1 6640.51 7156.13 191.43 o -3 9 1 638.40 506.36 34.18 o -1 9 1 264.40 398.82 24.59 o 1 9 1 5298.07 2922.98 52.32 o 3 9 1 1535.22 1232.27 35.54 o 5 9 1 2150.23 1468.99 38.11 o 7 9 1 39.03 60.72 15.45 o 9 9 1 6029.63 6298.95 102.19 o 11 9 1 2.22 48.47 12.61 o 13 9 1 1437.51 1318.64 61.23 o 15 9 1 26.53 0.00 15.54 o 17 9 1 204.98 280.41 57.15 o 19 9 1 79.72 76.07 27.65 o -20 10 1 1.22 0.00 29.01 o -18 10 1 1551.26 1543.13 73.44 o -16 10 1 219.75 217.58 23.40 o -14 10 1 4923.80 4893.18 84.55 o -12 10 1 745.25 748.51 35.50 o -10 10 1 8363.11 9008.52 129.27 o -8 10 1 11844.90 11948.26 127.69 o -6 10 1 9463.63 10710.36 155.61 o -4 10 1 5804.23 6703.56 127.17 o -2 10 1 3102.83 3602.61 78.61 o 0 10 1 23096.59 23669.69 254.36 o 2 10 1 7474.48 7245.67 126.28 o 4 10 1 10424.83 9427.86 95.51 o 6 10 1 3041.00 3201.20 53.03 o 8 10 1 1117.93 1303.81 39.36 o 10 10 1 138.04 132.91 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