#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017725.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_2017725_Fobs loop_ _publ_author_name 'Payne, Thomas J.' 'Thurman, Chad R.' 'Yu, Hao' 'Sun, Qian' 'Mohanty, Dillip K.' 'Squattrito, Philip J.' 'Giolando, Mark-Robin' 'Brue, Christopher R.' 'Kirschbaum, Kristin' _publ_section_title ; N,N'-Diethyl-4-nitrobenzene-1,3-diamine, 2,6-bis(ethylamino)-3-nitrobenzonitrile and bis(4-ethylamino-3-nitrophenyl) sulfone ; _journal_coeditor_code SK3377 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o369 _journal_page_last o373 _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 91.617 _cell_angle_gamma 90.000 _cell_length_a 10.9884 _cell_length_b 4.8646 _cell_length_c 21.2204 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file sk3377IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.84 _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 1 0 0 995.33 1004.16 13.69 o 2 0 0 982.74 892.57 18.54 o 3 0 0 1165.88 1007.98 13.49 o 4 0 0 4334.49 4493.26 59.75 o 5 0 0 85.54 78.09 2.63 o 6 0 0 1.72 3.56 0.54 o 7 0 0 120.53 127.30 3.29 o 8 0 0 32.53 45.27 0.96 o 9 0 0 9.37 8.26 0.47 o 10 0 0 2334.69 2504.29 33.62 o 11 0 0 600.46 608.44 8.56 o 12 0 0 86.63 88.36 1.74 o 13 0 0 133.00 144.10 2.67 o 14 0 0 0.23 1.35 0.61 o 1 1 0 1433.91 1518.68 14.38 o 2 1 0 4.38 3.98 0.14 o 3 1 0 581.48 588.32 5.63 o 4 1 0 1155.22 1248.86 11.84 o 5 1 0 80.84 72.30 0.84 o 6 1 0 112.28 113.08 1.37 o 7 1 0 21.14 20.59 0.43 o 8 1 0 26.58 25.63 0.50 o 9 1 0 152.71 142.87 1.63 o 10 1 0 82.81 78.74 1.07 o 11 1 0 211.74 210.58 2.34 o 12 1 0 2.72 2.55 0.39 o 13 1 0 12.20 14.61 0.68 o 14 1 0 5.51 7.29 0.73 o 0 2 0 2113.24 2101.91 28.08 o 1 2 0 315.08 335.69 3.30 o 2 2 0 260.60 224.96 2.52 o 3 2 0 150.51 170.29 1.77 o 4 2 0 270.71 299.01 2.99 o 5 2 0 233.11 224.08 2.30 o 6 2 0 419.86 422.67 4.18 o 7 2 0 24.36 29.50 0.82 o 8 2 0 0.01 -0.02 0.20 o 9 2 0 0.00 -0.28 0.26 o 10 2 0 44.69 43.91 0.92 o 11 2 0 59.62 56.63 1.03 o 12 2 0 0.82 0.99 0.41 o 13 2 0 21.26 22.65 1.11 o 1 3 0 23.94 26.55 0.48 o 2 3 0 72.86 71.43 0.90 o 3 3 0 534.80 518.00 5.09 o 4 3 0 0.61 0.90 0.27 o 5 3 0 127.77 126.98 1.95 o 6 3 0 74.74 70.66 1.09 o 7 3 0 0.01 0.35 0.28 o 8 3 0 38.99 30.25 0.86 o 9 3 0 48.78 43.99 0.88 o 10 3 0 20.89 22.22 0.75 o 11 3 0 0.03 -0.48 0.39 o 12 3 0 0.61 0.14 0.51 o 0 4 0 18.48 17.10 0.65 o 1 4 0 196.60 197.07 2.16 o 2 4 0 27.02 28.56 0.57 o 3 4 0 80.43 77.49 1.19 o 4 4 0 38.52 36.56 1.04 o 5 4 0 6.04 6.34 0.41 o 6 4 0 8.88 6.99 0.48 o 7 4 0 142.84 123.27 2.04 o 8 4 0 7.42 5.41 0.58 o 9 4 0 13.84 18.08 0.73 o 10 4 0 12.62 13.41 0.84 o 11 4 0 7.76 9.23 0.79 o 1 5 0 5.95 4.75 0.73 o 2 5 0 0.00 -0.35 0.35 o 3 5 0 10.63 11.40 0.54 o 4 5 0 30.10 29.41 0.80 o 5 5 0 19.03 16.38 0.64 o 6 5 0 7.15 7.49 0.51 o 7 5 0 1.30 0.18 0.40 o 8 5 0 0.28 0.40 0.45 o 9 5 0 5.48 8.88 0.82 o 0 6 0 7.34 9.62 1.08 o 1 6 0 20.94 22.55 0.96 o 2 6 0 21.83 26.32 1.02 o 3 6 0 0.77 0.18 0.54 o 4 6 0 1.99 2.22 0.49 o 5 6 0 0.04 -0.39 0.45 o -14 1 1 13.17 19.24 0.89 o -13 1 1 15.68 16.45 0.71 o -12 1 1 17.08 16.91 0.59 o -11 1 1 1.44 2.35 0.33 o -10 1 1 35.52 32.56 0.65 o -9 1 1 412.62 399.37 4.02 o -8 1 1 212.49 223.74 2.34 o -7 1 1 104.04 106.39 1.36 o -6 1 1 0.69 2.07 0.17 o -5 1 1 169.59 218.67 2.21 o -4 1 1 5932.99 6393.84 65.38 o -3 1 1 0.04 -0.15 0.10 o -2 1 1 4.63 3.19 0.21 o -1 1 1 1885.45 1930.45 18.23 o 0 1 1 240.07 265.53 2.58 o 1 1 1 1261.15 1169.53 12.19 o 2 1 1 0.11 0.13 0.10 o 3 1 1 110.19 131.01 1.92 o 4 1 1 638.82 684.34 6.55 o 5 1 1 127.86 104.62 1.14 o 6 1 1 378.01 379.69 3.74 o 7 1 1 413.01 421.74 4.16 o 8 1 1 46.70 46.91 0.85 o 9 1 1 571.66 532.43 5.26 o 10 1 1 167.84 172.52 1.94 o 11 1 1 7.31 6.37 0.38 o 12 1 1 11.86 12.17 0.56 o 13 1 1 6.17 5.28 0.52 o 14 1 1 9.90 8.52 0.73 o -13 2 1 69.68 82.55 2.61 o -12 2 1 48.92 44.10 1.05 o -11 2 1 0.66 0.48 0.40 o -10 2 1 8.40 8.60 0.45 o -9 2 1 16.33 18.79 0.49 o -8 2 1 7.21 7.55 0.31 o -7 2 1 166.73 166.84 1.82 o -6 2 1 9.29 11.80 0.60 o -5 2 1 61.32 59.06 0.76 o -4 2 1 310.72 384.02 3.79 o -3 2 1 397.99 423.09 4.13 o -2 2 1 35.57 29.12 0.51 o -1 2 1 62.59 52.25 0.65 o 0 2 1 53.13 64.38 1.15 o 1 2 1 55.21 58.87 0.71 o 2 2 1 59.23 71.33 0.94 o 3 2 1 861.68 886.81 9.36 o 4 2 1 54.70 79.80 1.42 o 5 2 1 73.07 68.72 1.06 o 6 2 1 245.07 250.34 2.87 o 7 2 1 519.64 518.74 5.89 o 8 2 1 42.05 43.74 0.69 o 9 2 1 0.05 0.09 0.26 o 10 2 1 6.93 7.99 0.53 o 11 2 1 19.25 19.14 0.63 o 12 2 1 8.10 9.15 0.57 o 13 2 1 4.72 6.94 0.70 o -12 3 1 0.12 0.07 0.53 o -11 3 1 51.66 53.44 1.18 o -10 3 1 14.76 14.42 0.64 o -9 3 1 0.45 0.11 0.31 o -8 3 1 141.96 138.77 1.85 o -7 3 1 1.51 1.53 0.40 o -6 3 1 11.20 9.60 0.42 o -5 3 1 2.83 3.36 0.33 o -4 3 1 5.19 4.72 0.43 o -3 3 1 6.79 6.12 0.36 o -2 3 1 24.00 19.45 0.42 o -1 3 1 0.70 0.73 0.17 o 0 3 1 21.37 18.84 0.40 o 1 3 1 7.78 8.61 0.30 o 2 3 1 515.30 519.21 5.10 o 3 3 1 143.61 145.73 2.03 o 4 3 1 81.49 85.73 1.21 o 5 3 1 6.43 5.21 0.33 o 6 3 1 0.02 0.29 0.25 o 7 3 1 0.30 2.31 0.31 o 8 3 1 12.93 13.45 0.80 o 9 3 1 3.33 4.00 0.38 o 10 3 1 0.04 -0.09 0.32 o 11 3 1 64.31 60.14 1.50 o 12 3 1 31.48 35.91 1.22 o -11 4 1 1.78 2.31 0.64 o -10 4 1 1.79 1.07 0.44 o -9 4 1 14.85 16.21 0.70 o -8 4 1 8.43 9.38 0.51 o -7 4 1 34.09 24.94 0.79 o -6 4 1 17.19 17.37 0.59 o -5 4 1 6.45 6.87 0.43 o -4 4 1 202.89 199.96 2.48 o -3 4 1 0.00 0.06 0.21 o -2 4 1 21.26 17.84 0.52 o -1 4 1 130.13 124.07 1.47 o 0 4 1 35.04 32.05 0.60 o 1 4 1 7.79 8.20 0.63 o 2 4 1 19.78 17.21 0.56 o 3 4 1 17.12 16.54 0.88 o 4 4 1 8.51 7.93 0.43 o 5 4 1 2.32 3.17 0.36 o 6 4 1 201.87 168.01 2.19 o 7 4 1 1.24 1.33 0.40 o 8 4 1 12.70 12.11 0.55 o 9 4 1 12.33 15.24 0.62 o 10 4 1 35.26 30.00 1.11 o 11 4 1 15.09 17.01 1.22 o -9 5 1 7.03 7.70 0.79 o -8 5 1 2.83 3.97 0.54 o -7 5 1 1.35 -0.20 0.51 o -6 5 1 19.04 21.32 0.71 o -5 5 1 3.78 2.35 0.41 o -4 5 1 0.31 1.10 0.38 o -3 5 1 0.04 -0.49 0.33 o -2 5 1 0.66 0.47 0.37 o -1 5 1 324.01 349.16 4.09 o 0 5 1 90.38 91.39 1.42 o 1 5 1 48.10 53.16 1.32 o 2 5 1 24.85 25.45 0.78 o 3 5 1 0.49 0.61 0.36 o 4 5 1 29.47 32.57 0.83 o 5 5 1 0.39 1.12 0.39 o 6 5 1 2.08 4.40 0.47 o 7 5 1 0.12 0.05 0.40 o 8 5 1 1.49 1.34 0.60 o 9 5 1 91.13 92.13 2.10 o -5 6 1 0.65 0.21 0.47 o -4 6 1 0.04 -0.02 0.44 o -3 6 1 1.59 1.24 0.55 o -2 6 1 28.58 31.56 1.07 o -1 6 1 10.13 12.06 0.84 o 0 6 1 210.57 219.73 3.30 o 1 6 1 54.02 57.17 1.38 o 2 6 1 6.05 7.68 0.70 o 3 6 1 0.11 -0.65 0.48 o 4 6 1 0.06 -0.57 0.44 o 5 6 1 0.57 0.79 0.48 o -14 0 2 13.42 12.32 0.90 o -13 0 2 21.48 19.64 1.05 o -12 0 2 151.00 148.72 2.54 o -11 0 2 56.47 51.06 1.21 o -10 0 2 838.59 813.52 11.21 o -9 0 2 34.38 37.46 1.48 o -8 0 2 257.69 249.11 3.63 o -7 0 2 92.01 94.82 1.57 o -6 0 2 324.24 257.80 3.69 o -5 0 2 374.06 407.93 5.62 o -4 0 2 141.80 161.54 2.30 o -3 0 2 1.51 -0.21 0.14 o -2 0 2 737.31 814.49 12.90 o -1 0 2 6168.10 5402.57 125.57 o 0 0 2 5809.76 5326.17 63.38 o 1 0 2 54.82 40.44 0.54 o 2 0 2 493.68 418.15 5.69 o 3 0 2 7049.65 6951.10 181.76 o 4 0 2 42.71 34.88 0.65 o 5 0 2 71.88 70.12 1.56 o 6 0 2 477.54 465.74 6.42 o 7 0 2 863.40 914.79 12.41 o 8 0 2 100.66 94.58 1.60 o 9 0 2 617.64 607.79 8.44 o 10 0 2 164.95 173.49 3.41 o 11 0 2 10.33 7.55 0.56 o 12 0 2 83.47 87.52 1.73 o 13 0 2 17.06 22.57 1.58 o 14 0 2 6.63 5.48 1.36 o -14 1 2 11.27 14.29 0.82 o -13 1 2 16.76 18.45 0.75 o -12 1 2 18.65 19.48 0.64 o -11 1 2 245.97 248.60 2.69 o -10 1 2 18.33 19.11 0.52 o -9 1 2 41.98 44.20 0.71 o -8 1 2 8.81 6.15 0.28 o -7 1 2 188.03 202.07 2.11 o -6 1 2 16.52 16.19 0.37 o -5 1 2 301.80 366.09 3.59 o -4 1 2 205.58 194.73 2.99 o -3 1 2 295.02 300.72 2.94 o -2 1 2 1263.35 1326.31 12.56 o -1 1 2 7285.43 6763.71 82.44 o 0 1 2 256.87 299.56 2.90 o 1 1 2 0.42 0.99 0.12 o 2 1 2 339.70 310.96 3.33 o 3 1 2 298.67 274.83 3.78 o 4 1 2 1093.79 1110.53 10.55 o 5 1 2 1327.70 1418.94 13.45 o 6 1 2 0.46 -0.03 0.13 o 7 1 2 66.80 55.74 0.75 o 8 1 2 15.39 15.35 0.42 o 9 1 2 46.12 47.68 0.77 o 10 1 2 368.35 362.75 3.72 o 11 1 2 2.58 1.44 0.29 o 12 1 2 47.82 49.29 1.08 o 13 1 2 2.57 2.05 0.48 o 14 1 2 1.81 2.92 0.58 o -13 2 2 40.03 38.65 1.04 o -12 2 2 6.01 6.35 0.76 o -11 2 2 42.09 43.77 1.01 o -10 2 2 73.31 71.25 1.14 o -9 2 2 23.42 19.76 0.51 o -8 2 2 20.58 29.66 0.56 o -7 2 2 359.85 380.98 3.82 o -6 2 2 612.48 629.85 6.13 o -5 2 2 122.34 123.09 1.48 o -4 2 2 130.45 159.70 1.69 o -3 2 2 28.11 30.45 0.47 o -2 2 2 1.06 2.78 0.46 o -1 2 2 732.88 760.47 7.28 o 0 2 2 177.65 188.66 1.92 o 1 2 2 23.75 26.15 0.41 o 2 2 2 50.91 49.82 0.80 o 3 2 2 2442.73 2587.63 26.89 o 4 2 2 57.88 49.04 0.75 o 5 2 2 21.36 28.48 0.55 o 6 2 2 681.86 676.94 7.26 o 7 2 2 203.76 195.09 2.07 o 8 2 2 77.22 72.21 1.09 o 9 2 2 109.53 109.25 1.50 o 10 2 2 53.53 50.69 0.93 o 11 2 2 13.28 13.31 0.54 o 12 2 2 0.01 -0.10 0.42 o 13 2 2 0.02 -0.01 0.52 o -12 3 2 2.25 3.07 0.63 o -11 3 2 8.10 9.06 0.59 o -10 3 2 0.37 0.24 0.37 o -9 3 2 0.16 -0.25 0.34 o -8 3 2 192.46 167.13 2.14 o -7 3 2 252.98 208.22 2.53 o -6 3 2 3.05 4.11 0.26 o -5 3 2 1.68 1.69 0.21 o -4 3 2 193.34 209.78 2.22 o -3 3 2 204.45 217.81 2.28 o -2 3 2 98.18 87.51 1.06 o -1 3 2 59.41 54.23 0.74 o 0 3 2 11.10 13.62 0.35 o 1 3 2 0.69 0.13 0.16 o 2 3 2 99.24 121.85 1.37 o 3 3 2 718.76 738.91 7.92 o 4 3 2 21.07 24.44 0.58 o 5 3 2 1.01 0.81 0.24 o 6 3 2 26.15 22.19 1.04 o 7 3 2 20.94 16.96 0.54 o 8 3 2 18.66 17.48 0.56 o 9 3 2 0.36 1.17 0.32 o 10 3 2 0.99 0.13 0.33 o 11 3 2 19.62 21.91 0.84 o 12 3 2 78.67 89.39 1.95 o -11 4 2 7.54 8.86 0.68 o -10 4 2 2.80 2.44 0.48 o -9 4 2 0.62 -0.41 0.40 o -8 4 2 25.95 25.35 0.91 o -7 4 2 0.15 0.78 0.34 o -6 4 2 5.17 4.45 0.39 o -5 4 2 109.94 105.13 1.51 o -4 4 2 54.55 53.66 0.97 o -3 4 2 65.61 60.37 0.88 o -2 4 2 88.90 86.78 1.13 o -1 4 2 15.21 15.74 0.46 o 0 4 2 4.65 3.56 0.28 o 1 4 2 10.59 11.18 0.37 o 2 4 2 110.08 110.76 1.53 o 3 4 2 3.19 1.82 0.30 o 4 4 2 27.57 24.24 0.64 o 5 4 2 92.24 84.84 1.30 o 6 4 2 2.46 2.59 0.41 o 7 4 2 33.11 35.12 1.05 o 8 4 2 48.57 47.25 1.19 o 9 4 2 2.59 2.93 0.50 o 10 4 2 40.12 40.45 1.27 o 11 4 2 1.12 2.34 0.63 o -9 5 2 1.25 2.58 0.58 o -8 5 2 6.69 6.42 0.59 o -7 5 2 0.08 -0.58 0.41 o -6 5 2 6.30 4.24 0.45 o -5 5 2 0.63 0.91 0.37 o -4 5 2 73.48 73.49 1.26 o -3 5 2 6.73 5.34 0.45 o -2 5 2 70.82 69.15 1.20 o -1 5 2 188.75 186.32 2.41 o 0 5 2 24.21 24.70 0.74 o 1 5 2 3.67 4.80 0.44 o 2 5 2 15.29 15.83 0.60 o 3 5 2 0.22 -0.49 0.34 o 4 5 2 2.01 1.58 0.39 o 5 5 2 8.01 10.26 0.55 o 6 5 2 27.83 24.46 0.76 o 7 5 2 0.15 0.04 0.48 o 8 5 2 25.69 24.90 0.97 o 9 5 2 109.50 110.90 2.36 o -5 6 2 11.13 16.77 1.08 o -4 6 2 4.95 4.97 0.62 o -3 6 2 1.11 0.14 0.52 o -2 6 2 0.13 -0.78 0.52 o -1 6 2 16.05 21.28 0.94 o 0 6 2 5.82 7.76 0.70 o 1 6 2 16.23 21.40 0.93 o 2 6 2 5.36 6.53 0.66 o 3 6 2 0.09 -0.21 0.44 o 4 6 2 0.58 -0.08 0.44 o 5 6 2 15.06 21.20 0.81 o -14 1 3 28.76 32.57 1.13 o -13 1 3 1.67 1.13 0.49 o -12 1 3 228.91 236.12 2.87 o -11 1 3 362.42 363.36 4.13 o -10 1 3 60.71 63.72 0.92 o -9 1 3 7.42 9.00 0.35 o -8 1 3 16.14 12.99 0.42 o -7 1 3 68.24 67.71 0.86 o -6 1 3 994.35 1057.66 12.18 o -5 1 3 71.86 87.14 0.99 o -4 1 3 219.51 226.81 2.27 o -3 1 3 364.68 369.89 3.59 o -2 1 3 7468.58 7587.45 108.41 o -1 1 3 31984.21 25106.97 236.79 o 0 1 3 2.04 0.43 0.09 o 1 1 3 1346.17 1366.88 14.24 o 2 1 3 524.53 483.50 5.12 o 3 1 3 4651.55 4758.67 49.28 o 4 1 3 4.00 5.73 0.21 o 5 1 3 571.65 558.41 5.39 o 6 1 3 202.05 198.83 2.05 o 7 1 3 221.67 224.72 2.32 o 8 1 3 178.73 183.46 1.97 o 9 1 3 1135.10 1163.67 11.18 o 10 1 3 22.82 20.89 0.85 o 11 1 3 41.57 41.71 0.85 o 12 1 3 33.66 33.84 0.80 o 13 1 3 3.37 2.44 0.49 o 14 1 3 18.59 18.16 0.89 o -13 2 3 29.09 28.11 0.93 o -12 2 3 81.37 73.43 1.42 o -11 2 3 0.09 0.62 0.39 o -10 2 3 0.03 -0.46 0.31 o -9 2 3 86.72 72.55 0.99 o -8 2 3 101.10 88.01 1.11 o -7 2 3 30.81 27.79 0.53 o -6 2 3 32.46 33.73 0.55 o -5 2 3 6.77 3.11 0.21 o -4 2 3 1.76 1.76 0.17 o -3 2 3 0.20 1.26 0.24 o -2 2 3 498.27 512.66 4.97 o -1 2 3 231.13 208.83 2.12 o 0 2 3 137.48 129.14 1.37 o 1 2 3 1043.21 1108.77 10.56 o 2 2 3 2866.81 3035.77 31.52 o 3 2 3 329.41 379.06 4.12 o 4 2 3 0.16 0.42 0.17 o 5 2 3 0.95 0.07 0.18 o 6 2 3 330.19 336.59 4.03 o 7 2 3 151.78 148.41 1.84 o 8 2 3 224.51 210.36 2.52 o 9 2 3 28.46 27.42 0.66 o 10 2 3 8.68 9.09 0.45 o 11 2 3 8.51 7.91 0.54 o 12 2 3 71.57 77.13 1.46 o 13 2 3 31.18 36.24 1.74 o -12 3 3 2.95 3.79 0.53 o -11 3 3 1.13 0.69 0.42 o -10 3 3 1.31 1.49 0.54 o -9 3 3 30.58 32.49 1.43 o -8 3 3 250.98 213.06 3.23 o -7 3 3 6.48 4.05 0.35 o -6 3 3 59.50 57.25 0.82 o -5 3 3 44.07 46.94 0.71 o -4 3 3 149.48 146.28 1.63 o -3 3 3 109.10 103.85 1.22 o -2 3 3 3.33 2.10 0.20 o -1 3 3 50.05 51.54 0.72 o 0 3 3 25.51 16.73 0.39 o 1 3 3 3.82 3.59 0.22 o 2 3 3 55.62 64.46 0.96 o 3 3 3 286.49 306.98 3.47 o 4 3 3 121.89 121.27 1.57 o 5 3 3 0.00 0.09 0.23 o 6 3 3 65.18 57.04 1.46 o 7 3 3 64.15 64.18 1.04 o 8 3 3 10.74 7.87 0.43 o 9 3 3 3.13 3.04 0.37 o 10 3 3 30.14 26.38 0.84 o 11 3 3 0.33 0.27 0.45 o 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