#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/11/2011186.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_2011186_Fobs loop_ _publ_author_name 'Vasiliev, Alexander D.' 'Astachov, Alexander M.' 'Golubtsova, Oksana A.' 'Kruglyakova, Ludmila A.' 'Stepanov, Rudolf S.' _publ_section_title ; 3-Nitro-1-nitromethyl-1H-1,2,4-triazole ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 999 _journal_page_last 1000 _journal_volume 56 _journal_year 2000 _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 104.837 _cell_angle_gamma 90.000 _cell_length_a 6.6305 _cell_length_b 9.2888 _cell_length_c 10.9828 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8198 _[local]_cod_data_source_file av1037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nitro1 (C3N5O4H2) in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.05 _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 50.67 55.37 1.15 o 2 0 0 123.20 150.48 1.81 o 3 0 0 111.03 126.43 2.15 o 4 0 0 806.15 826.77 9.00 o 5 0 0 191.11 205.22 4.75 o 6 0 0 114.14 121.83 3.34 o 7 0 0 2.28 1.68 0.85 o 1 1 0 112.76 116.07 0.99 o 2 1 0 585.73 568.51 3.28 o 3 1 0 443.07 452.05 4.34 o 4 1 0 388.13 422.86 9.20 o 5 1 0 89.30 92.08 2.54 o 6 1 0 122.27 128.27 2.43 o 7 1 0 4.78 4.83 0.51 o 0 2 0 965.61 827.11 4.21 o 1 2 0 3332.82 3302.96 16.81 o 2 2 0 3063.42 3278.70 6.94 o 3 2 0 405.36 426.64 8.27 o 4 2 0 21.87 19.54 0.41 o 5 2 0 40.38 42.71 1.76 o 6 2 0 47.20 46.51 2.26 o 7 2 0 0.11 0.47 0.53 o 1 3 0 29.01 26.25 0.59 o 2 3 0 179.94 171.85 3.21 o 3 3 0 1.36 1.77 0.48 o 4 3 0 61.70 65.14 1.53 o 5 3 0 0.23 1.28 0.70 o 6 3 0 19.15 19.37 0.99 o 7 3 0 15.75 14.51 0.38 o 0 4 0 613.87 556.81 4.21 o 1 4 0 718.95 716.97 3.52 o 2 4 0 75.85 82.26 1.35 o 3 4 0 160.36 155.71 2.24 o 4 4 0 117.55 116.67 4.76 o 5 4 0 94.97 99.66 4.76 o 6 4 0 26.23 20.58 1.21 o 7 4 0 0.06 0.35 0.45 o 1 5 0 202.51 191.70 2.11 o 2 5 0 4.92 5.97 0.83 o 3 5 0 50.32 48.84 1.14 o 4 5 0 15.55 12.75 0.30 o 5 5 0 100.30 93.31 1.85 o 6 5 0 8.88 7.60 0.29 o 7 5 0 0.31 0.03 0.39 o 0 6 0 998.45 966.73 9.41 o 1 6 0 333.60 343.14 3.19 o 2 6 0 116.08 111.28 1.97 o 3 6 0 576.68 558.38 4.67 o 4 6 0 2.15 1.39 0.65 o 5 6 0 78.28 65.00 1.40 o 6 6 0 0.32 0.39 0.48 o 1 7 0 2.08 3.63 0.45 o 2 7 0 3.15 3.63 0.23 o 3 7 0 75.95 74.27 1.43 o 4 7 0 13.07 10.33 0.28 o 5 7 0 3.08 3.87 0.22 o 6 7 0 6.90 5.84 0.25 o 0 8 0 39.04 44.39 1.22 o 1 8 0 59.24 58.00 1.54 o 2 8 0 96.00 97.92 1.99 o 3 8 0 129.93 133.52 2.41 o 4 8 0 1.82 0.46 0.56 o 5 8 0 3.72 3.41 0.23 o 1 9 0 35.54 33.02 0.90 o 2 9 0 37.11 35.53 0.89 o 3 9 0 8.28 8.53 0.23 o 4 9 0 9.51 9.95 0.22 o 0 10 0 15.10 12.90 0.38 o 1 10 0 27.41 26.85 0.53 o 2 10 0 13.64 12.00 0.25 o 3 10 0 5.59 6.48 0.24 o 1 11 0 41.27 44.44 0.90 o -7 1 1 45.70 39.70 1.15 o -6 1 1 4.42 4.63 2.44 o -5 1 1 34.85 39.49 1.83 o -4 1 1 97.41 89.45 2.25 o -3 1 1 73.87 74.73 2.23 o -2 1 1 4624.18 5018.80 51.99 o -1 1 1 114.94 123.95 3.78 o 0 1 1 0.06 4.83 2.40 o 1 1 1 1428.95 1350.90 9.36 o 2 1 1 528.71 493.96 3.55 o 3 1 1 6.80 7.02 0.25 o 4 1 1 255.05 270.87 4.03 o 5 1 1 9.72 11.06 0.78 o 6 1 1 237.68 258.98 4.78 o 7 1 1 20.81 22.73 0.64 o -7 2 1 5.65 5.21 0.31 o -6 2 1 47.74 42.30 1.22 o -5 2 1 478.58 491.18 6.22 o -4 2 1 27.97 29.89 0.86 o -3 2 1 327.99 365.94 8.02 o -2 2 1 776.97 817.16 25.74 o -1 2 1 7363.06 7568.85 42.32 o 0 2 1 2052.25 1726.84 83.48 o 1 2 1 270.64 240.41 2.97 o 2 2 1 9.77 14.44 0.42 o 3 2 1 364.11 386.92 11.85 o 4 2 1 3.85 2.81 0.35 o 5 2 1 4.58 4.10 1.67 o 6 2 1 36.85 39.25 1.43 o 7 2 1 20.06 19.18 0.56 o -7 3 1 40.72 34.18 0.93 o -6 3 1 199.24 185.92 4.33 o -5 3 1 16.05 16.46 1.82 o -4 3 1 37.07 37.46 1.32 o -3 3 1 223.89 245.97 3.36 o -2 3 1 1248.32 1215.58 51.50 o -1 3 1 96.40 95.28 2.50 o 0 3 1 10.64 7.68 2.05 o 1 3 1 11.31 10.11 0.30 o 2 3 1 3.27 5.47 0.21 o 3 3 1 1482.31 1586.85 13.98 o 4 3 1 327.51 338.48 13.00 o 5 3 1 0.31 1.33 1.47 o 6 3 1 1.91 1.74 0.86 o 7 3 1 25.34 25.40 0.89 o -7 4 1 0.60 0.50 0.65 o -6 4 1 8.10 6.18 1.13 o -5 4 1 6.02 7.09 0.37 o -4 4 1 181.09 178.34 4.71 o -3 4 1 414.74 417.33 19.03 o -2 4 1 278.56 278.53 8.29 o -1 4 1 447.25 461.89 28.30 o 0 4 1 6.68 6.15 0.20 o 1 4 1 266.20 248.10 3.00 o 2 4 1 0.34 0.00 0.51 o 3 4 1 0.38 0.68 0.59 o 4 4 1 31.89 33.68 0.97 o 5 4 1 14.07 13.41 0.54 o 6 4 1 25.71 27.27 1.40 o 7 4 1 18.23 18.41 0.46 o -7 5 1 3.15 2.18 0.26 o -6 5 1 20.34 15.26 0.46 o -5 5 1 313.16 284.62 5.02 o -4 5 1 14.67 15.66 0.85 o -3 5 1 4.22 4.53 0.27 o -2 5 1 851.91 820.88 7.79 o -1 5 1 7.93 9.41 0.29 o 0 5 1 9.74 10.04 0.28 o 1 5 1 36.54 34.16 0.96 o 2 5 1 1.73 3.07 0.23 o 3 5 1 3.05 2.78 0.34 o 4 5 1 7.74 8.48 0.97 o 5 5 1 89.32 87.03 3.43 o 6 5 1 8.51 8.98 0.44 o -6 6 1 49.30 45.73 1.82 o -5 6 1 18.95 14.84 0.44 o -4 6 1 59.92 63.34 3.40 o -3 6 1 18.13 19.13 0.55 o -2 6 1 2.44 2.05 0.76 o -1 6 1 30.75 34.64 0.96 o 0 6 1 151.80 139.73 3.43 o 1 6 1 59.19 58.99 4.54 o 2 6 1 35.46 32.82 0.90 o 3 6 1 424.76 412.17 5.76 o 4 6 1 241.89 227.75 5.75 o 5 6 1 0.74 1.10 1.04 o 6 6 1 0.43 1.40 1.13 o -6 7 1 4.05 2.81 0.22 o -5 7 1 8.62 8.35 0.51 o -4 7 1 285.55 271.72 9.84 o -3 7 1 0.01 0.76 0.71 o -2 7 1 95.60 90.59 2.69 o -1 7 1 44.20 41.94 1.26 o 0 7 1 126.03 131.95 3.36 o 1 7 1 23.77 28.14 0.76 o 2 7 1 13.03 12.77 0.95 o 3 7 1 16.86 20.08 0.60 o 4 7 1 238.56 242.50 5.54 o 5 7 1 20.13 16.21 0.80 o -5 8 1 1.52 0.44 0.29 o -4 8 1 95.47 95.78 4.64 o -3 8 1 32.48 31.55 0.83 o -2 8 1 212.06 212.36 4.35 o -1 8 1 5.06 5.72 0.69 o 0 8 1 0.07 0.00 0.80 o 1 8 1 32.23 33.85 0.97 o 2 8 1 112.77 113.05 4.08 o 3 8 1 2.24 2.34 1.28 o 4 8 1 47.21 46.44 1.28 o 5 8 1 15.84 15.97 0.41 o -4 9 1 8.13 9.19 0.30 o -3 9 1 21.36 21.50 1.31 o -2 9 1 87.91 84.45 2.36 o -1 9 1 162.31 163.81 3.78 o 0 9 1 37.96 36.92 1.22 o 1 9 1 15.63 14.21 0.44 o 2 9 1 93.06 91.91 5.24 o 3 9 1 5.85 6.84 0.61 o 4 9 1 0.18 0.53 0.57 o -3 10 1 10.99 13.15 0.54 o -2 10 1 0.48 0.51 0.68 o -1 10 1 17.76 18.69 0.56 o 0 10 1 9.19 8.96 0.34 o 1 10 1 0.07 0.84 0.76 o 2 10 1 0.11 0.35 0.69 o 3 10 1 8.16 9.02 0.26 o -1 11 1 1.05 0.35 0.54 o 0 11 1 1.52 2.47 0.28 o 1 11 1 38.39 39.41 0.94 o -8 0 2 0.04 0.23 0.54 o -7 0 2 4.16 4.08 0.59 o -6 0 2 774.37 781.03 8.27 o -5 0 2 25.87 27.11 0.67 o -4 0 2 745.06 773.92 6.31 o -3 0 2 334.40 361.94 4.11 o -2 0 2 400.38 378.78 3.34 o -1 0 2 746.19 706.52 4.26 o 0 0 2 354.25 349.18 2.07 o 1 0 2 1862.92 1999.63 6.25 o 2 0 2 369.44 359.35 4.42 o 3 0 2 670.22 758.87 5.78 o 4 0 2 618.49 675.60 6.61 o 5 0 2 14.24 15.25 0.45 o 6 0 2 65.10 68.01 1.99 o 7 0 2 179.59 185.52 6.09 o -8 1 2 0.08 0.29 0.51 o -7 1 2 78.12 79.58 3.02 o -6 1 2 8.50 6.28 0.72 o -5 1 2 148.35 152.15 6.84 o -4 1 2 93.34 81.76 2.15 o -3 1 2 742.72 723.51 22.36 o -2 1 2 8659.22 9282.92 49.56 o -1 1 2 3190.61 3104.89 21.75 o 0 1 2 4761.24 4408.63 58.04 o 1 1 2 667.34 566.10 22.55 o 2 1 2 1572.56 1653.30 24.24 o 3 1 2 290.45 279.21 4.29 o 4 1 2 165.71 173.45 3.42 o 5 1 2 4.00 3.15 1.09 o 6 1 2 157.76 164.06 3.75 o 7 1 2 12.26 11.31 0.47 o -7 2 2 26.28 21.65 0.62 o -6 2 2 38.33 40.98 2.90 o -5 2 2 31.34 32.35 0.87 o -4 2 2 7.24 10.25 0.53 o -3 2 2 446.17 467.26 9.61 o -2 2 2 6.19 4.63 0.20 o -1 2 2 39.98 50.93 1.47 o 0 2 2 100.63 88.80 1.59 o 1 2 2 874.40 806.15 6.52 o 2 2 2 1950.75 2079.15 20.66 o 3 2 2 14.65 20.48 0.81 o 4 2 2 52.95 60.80 1.80 o 5 2 2 74.89 81.43 2.20 o 6 2 2 0.27 0.16 0.98 o 7 2 2 3.66 4.93 0.26 o -7 3 2 30.76 26.14 0.81 o -6 3 2 57.83 63.23 1.74 o -5 3 2 4.73 5.36 0.33 o -4 3 2 56.79 55.63 1.49 o -3 3 2 60.33 55.30 1.51 o -2 3 2 790.81 773.92 18.98 o -1 3 2 11.30 9.45 1.58 o 0 3 2 171.70 140.54 6.03 o 1 3 2 311.00 260.59 2.84 o 2 3 2 1.96 1.91 0.64 o 3 3 2 337.48 348.98 5.76 o 4 3 2 0.00 0.00 0.89 o 5 3 2 59.75 60.44 1.69 o 6 3 2 10.82 10.16 0.37 o 7 3 2 0.07 0.33 0.57 o -7 4 2 34.84 29.11 0.91 o -6 4 2 0.49 0.48 0.89 o -5 4 2 10.12 9.25 0.37 o -4 4 2 238.43 249.04 4.42 o -3 4 2 2.24 2.63 0.30 o -2 4 2 73.97 67.57 1.76 o -1 4 2 328.13 314.60 4.14 o 0 4 2 12.61 16.37 0.53 o 1 4 2 266.86 260.96 3.23 o 2 4 2 76.32 77.31 2.12 o 3 4 2 211.23 232.43 3.89 o 4 4 2 0.88 1.17 0.78 o 5 4 2 19.72 20.69 0.57 o 6 4 2 16.98 17.46 0.57 o -7 5 2 5.08 3.64 0.96 o -6 5 2 14.75 14.24 0.40 o -5 5 2 83.74 76.31 2.11 o -4 5 2 267.64 238.80 4.39 o -3 5 2 135.32 140.70 4.07 o -2 5 2 45.98 55.88 1.57 o -1 5 2 743.08 751.82 13.89 o 0 5 2 12.82 13.03 0.39 o 1 5 2 679.22 689.94 7.70 o 2 5 2 42.89 38.67 1.15 o 3 5 2 11.74 9.87 0.36 o 4 5 2 17.90 17.94 0.77 o 5 5 2 59.94 53.72 2.22 o 6 5 2 0.52 1.20 0.64 o -6 6 2 39.97 36.77 1.25 o -5 6 2 97.67 88.57 2.40 o -4 6 2 31.89 33.88 0.88 o -3 6 2 56.95 57.29 1.59 o -2 6 2 10.51 9.59 0.32 o -1 6 2 28.21 30.14 3.48 o 0 6 2 171.93 185.21 8.45 o 1 6 2 4.47 4.46 0.78 o 2 6 2 254.02 250.15 5.27 o 3 6 2 70.81 66.17 3.59 o 4 6 2 0.44 1.22 0.73 o 5 6 2 0.41 0.89 0.81 o 6 6 2 0.00 0.85 0.81 o -6 7 2 22.57 21.88 1.32 o -5 7 2 1.75 1.17 1.12 o -4 7 2 2.12 3.22 0.41 o -3 7 2 68.32 74.98 2.00 o -2 7 2 98.65 86.18 2.51 o -1 7 2 176.80 185.86 4.01 o 0 7 2 22.26 31.39 10.96 o 1 7 2 316.29 331.45 7.66 o 2 7 2 29.60 28.36 0.75 o 3 7 2 110.22 112.42 3.08 o 4 7 2 57.22 62.88 1.82 o 5 7 2 34.80 36.23 1.93 o -5 8 2 1.59 3.07 0.46 o -4 8 2 18.00 14.87 0.42 o -3 8 2 1.29 0.36 0.90 o -2 8 2 45.20 44.44 1.59 o -1 8 2 176.46 166.28 3.84 o 0 8 2 0.10 0.05 0.76 o 1 8 2 5.53 6.87 0.35 o 2 8 2 499.82 503.49 11.37 o 3 8 2 4.76 4.61 0.32 o 4 8 2 57.54 65.82 1.79 o 5 8 2 0.26 0.92 0.64 o -4 9 2 17.59 16.92 0.45 o -3 9 2 1.72 3.23 0.26 o -2 9 2 35.40 33.81 2.06 o -1 9 2 16.81 15.64 0.49 o 0 9 2 3.99 3.02 1.02 o 1 9 2 76.65 82.29 2.35 o 2 9 2 90.41 97.65 2.66 o 3 9 2 18.68 21.69 0.97 o 4 9 2 10.10 10.17 0.35 o -3 10 2 0.18 0.07 0.57 o -2 10 2 10.91 12.60 0.62 o -1 10 2 2.41 2.43 0.90 o 0 10 2 211.95 212.54 3.84 o 1 10 2 127.92 124.77 2.86 o 2 10 2 8.12 9.13 0.44 o 3 10 2 13.57 14.00 0.35 o -1 11 2 0.65 1.55 0.50 o 0 11 2 0.88 0.52 0.58 o 1 11 2 6.53 4.76 0.21 o -8 1 3 14.25 12.68 0.40 o -7 1 3 12.55 12.77 0.50 o -6 1 3 2.47 1.59 0.97 o -5 1 3 202.30 206.25 3.97 o -4 1 3 20.29 19.40 0.81 o -3 1 3 126.72 131.77 2.25 o -2 1 3 3244.98 3472.47 29.91 o -1 1 3 493.35 478.94 13.75 o 0 1 3 6163.44 5924.17 88.16 o 1 1 3 2170.08 2173.76 24.36 o 2 1 3 237.11 246.09 3.03 o 3 1 3 35.23 37.93 1.12 o 4 1 3 0.02 0.39 0.89 o 5 1 3 4.46 5.59 0.36 o 6 1 3 6.27 6.83 0.42 o 7 1 3 0.95 1.40 0.96 o -7 2 3 45.65 42.63 1.16 o -6 2 3 0.50 1.01 0.90 o -5 2 3 21.62 18.26 0.51 o -4 2 3 498.37 518.03 5.47 o -3 2 3 321.09 312.91 8.28 o -2 2 3 371.18 353.32 7.91 o 0 2 3 2096.56 1971.38 70.37 o 1 2 3 202.43 206.62 2.88 o 2 2 3 63.73 60.44 1.64 o 3 2 3 16.99 18.06 0.52 o 4 2 3 156.41 162.18 3.57 o 5 2 3 36.80 34.87 1.03 o 6 2 3 230.20 224.70 6.24 o 7 2 3 6.01 7.11 0.26 o -7 3 3 19.67 17.85 0.61 o -6 3 3 13.46 11.97 0.42 o -5 3 3 17.80 18.68 0.94 o -4 3 3 122.66 123.62 2.98 o -3 3 3 4878.20 5262.05 166.11 o -2 3 3 0.48 1.27 0.55 o -1 3 3 45.32 42.98 3.33 o 0 3 3 1472.48 1460.54 38.61 o 1 3 3 5.95 6.98 0.77 o 2 3 3 20.93 15.15 1.24 o 3 3 3 363.17 377.69 5.99 o 4 3 3 89.43 86.81 3.88 o 5 3 3 0.04 0.81 0.94 o 6 3 3 10.75 10.40 0.71 o -7 4 3 23.67 23.83 0.67 o -6 4 3 90.76 91.51 4.51 o -5 4 3 18.95 22.28 2.67 o -4 4 3 174.40 167.52 8.26 o -3 4 3 178.75 167.18 5.31 o -2 4 3 52.89 53.57 1.58 o -1 4 3 47.55 44.89 1.34 o 0 4 3 530.37 505.09 4.52 o 1 4 3 65.64 65.14 1.80 o 2 4 3 0.86 1.09 0.65 o 3 4 3 87.44 85.38 2.41 o 4 4 3 114.24 117.76 3.24 o 5 4 3 71.94 69.65 2.59 o 6 4 3 31.14 27.79 1.97 o -7 5 3 1.30 1.72 0.65 o -6 5 3 54.07 48.93 2.29 o -5 5 3 88.72 96.10 3.92 o -4 5 3 144.76 138.83 3.41 o -3 5 3 3.35 1.75 0.73 o -2 5 3 791.48 819.80 18.45 o -1 5 3 6.18 9.12 0.35 o 0 5 3 4.16 4.63 0.23 o 1 5 3 98.26 92.17 2.33 o 2 5 3 22.78 21.46 0.63 o 3 5 3 69.04 74.36 2.03 o 4 5 3 26.90 28.21 0.86 o 5 5 3 29.04 29.17 0.84 o 6 5 3 1.20 0.38 0.65 o -6 6 3 28.41 25.82 0.75 o -5 6 3 27.65 25.42 0.61 o -4 6 3 15.40 15.44 0.44 o -3 6 3 114.31 115.56 3.06 o -2 6 3 3.50 3.06 0.76 o -1 6 3 4.15 4.52 0.26 o 0 6 3 10.80 10.92 0.38 o 1 6 3 279.46 272.86 4.40 o 2 6 3 49.14 47.36 1.40 o 3 6 3 165.11 166.94 3.85 o 4 6 3 1.06 2.52 1.24 o 5 6 3 6.15 5.72 0.30 o -6 7 3 0.01 0.00 0.59 o -5 7 3 56.53 45.35 1.34 o -4 7 3 17.12 19.12 1.18 o -3 7 3 29.77 29.71 0.77 o -2 7 3 198.24 200.56 4.11 o -1 7 3 14.89 17.34 0.65 o 0 7 3 200.33 189.32 3.91 o 1 7 3 3.04 3.13 0.84 o 2 7 3 239.90 248.35 4.66 o 3 7 3 68.24 66.47 1.77 o 4 7 3 17.23 18.23 0.51 o 5 7 3 8.79 11.73 0.76 o -5 8 3 6.25 6.96 0.27 o -4 8 3 6.34 5.63 0.30 o -3 8 3 45.27 45.52 1.52 o -2 8 3 27.28 26.27 0.78 o -1 8 3 327.32 307.48 5.21 o 0 8 3 0.03 0.38 0.65 o 1 8 3 31.80 36.16 1.62 o 2 8 3 66.48 68.01 1.87 o 3 8 3 46.09 44.77 1.32 o 4 8 3 7.90 7.62 0.29 o -4 9 3 47.99 57.42 1.62 o -3 9 3 1.65 1.87 0.79 o -2 9 3 5.04 6.40 0.31 o -1 9 3 10.97 9.15 0.36 o 0 9 3 80.86 78.04 2.23 o 1 9 3 2.39 3.06 0.91 o 2 9 3 6.75 6.91 0.31 o 3 9 3 0.68 0.71 0.67 o -3 10 3 9.66 10.09 0.27 o -2 10 3 1.53 1.89 0.39 o -1 10 3 67.39 63.44 1.83 o 0 10 3 1.34 1.76 0.74 o 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