#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:06:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181141 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222062.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_2222062_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Ashraf, Zaman' 'Batool, Mahira' 'Bolte, Michael' _publ_section_title ; 2-Chloro-5-nitroaniline ; _journal_coeditor_code HK2694 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1417 _journal_volume 65 _journal_year 2009 _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 91.768 _cell_angle_gamma 90.000 _cell_length_a 13.6233 _cell_length_b 3.7445 _cell_length_c 13.6420 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8253 _cod_data_source_file hk2694Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa22 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.43 _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 4 0 0 2201.84 2245.25 22.21 o 6 0 0 652.44 615.49 7.56 o 8 0 0 402.54 414.73 5.56 o 10 0 0 487.97 518.39 6.18 o 12 0 0 1654.47 1674.96 16.80 o 14 0 0 208.38 209.51 11.78 o 16 0 0 153.07 174.17 7.56 o 1 1 0 3394.36 3200.16 35.61 o 2 1 0 465.44 412.19 7.41 o 3 1 0 613.64 559.00 5.44 o 4 1 0 218.17 214.08 2.10 o 5 1 0 3219.72 3270.73 21.99 o 6 1 0 38.02 45.13 1.63 o 7 1 0 197.16 182.67 1.95 o 8 1 0 221.34 219.16 7.09 o 9 1 0 29.04 31.62 0.95 o 10 1 0 319.13 326.26 3.64 o 11 1 0 1269.26 1375.27 9.45 o 12 1 0 3.65 4.34 0.95 o 13 1 0 57.81 58.74 1.44 o 14 1 0 10.05 11.03 1.18 o 15 1 0 31.35 33.33 1.24 o 16 1 0 3.25 4.27 1.24 o 0 2 0 192.04 174.61 1.93 o 1 2 0 495.25 518.29 20.71 o 2 2 0 240.28 255.90 7.25 o 3 2 0 1987.33 2037.47 41.10 o 4 2 0 115.48 117.91 4.40 o 5 2 0 231.49 234.79 2.10 o 6 2 0 1224.95 1311.72 8.70 o 7 2 0 244.41 239.97 7.94 o 8 2 0 20.76 20.72 1.01 o 9 2 0 414.52 428.08 20.09 o 10 2 0 122.28 133.94 2.96 o 11 2 0 24.77 23.78 1.93 o 12 2 0 15.31 16.17 1.64 o 13 2 0 32.29 32.04 2.65 o 14 2 0 11.44 11.44 1.05 o 1 3 0 77.00 76.53 1.96 o 2 3 0 260.53 255.05 2.90 o 3 3 0 27.28 30.49 1.69 o 4 3 0 190.66 195.35 4.30 o 5 3 0 78.26 72.59 1.42 o 6 3 0 29.49 29.07 1.07 o 7 3 0 70.39 70.06 2.17 o 8 3 0 97.30 95.63 2.27 o 9 3 0 13.52 13.56 1.02 o 10 3 0 55.67 57.22 1.10 o 11 3 0 152.13 146.40 2.01 o 12 3 0 24.16 23.34 1.23 o 0 4 0 413.90 437.30 11.88 o 1 4 0 10.77 11.25 0.80 o 2 4 0 15.38 15.49 1.00 o 3 4 0 71.69 66.57 1.15 o 4 4 0 58.98 58.89 1.13 o 5 4 0 61.11 61.81 1.96 o 6 4 0 105.09 98.52 3.38 o 7 4 0 29.09 28.71 1.00 o -15 0 1 144.81 144.56 2.43 o -13 0 1 337.46 338.46 4.80 o -11 0 1 263.09 273.70 4.08 o -9 0 1 16.46 18.84 1.48 o -7 0 1 1093.34 1087.09 12.09 o -5 0 1 2115.10 2361.73 26.68 o 3 0 1 557.36 521.37 7.63 o 5 0 1 779.28 797.75 6.39 o 7 0 1 306.10 318.20 4.97 o 9 0 1 1255.17 1196.48 11.75 o 11 0 1 39.71 38.69 1.72 o 13 0 1 208.10 210.23 3.52 o 15 0 1 57.90 58.58 2.92 o -16 1 1 54.36 55.44 1.89 o -15 1 1 222.27 228.36 2.85 o -14 1 1 13.07 15.52 1.13 o -13 1 1 358.06 377.69 4.07 o -12 1 1 88.08 91.97 4.90 o -11 1 1 0.95 1.83 0.96 o -10 1 1 305.68 309.00 5.91 o -9 1 1 134.37 125.51 6.36 o -8 1 1 487.10 523.48 4.68 o -7 1 1 105.35 133.30 5.91 o -6 1 1 378.19 375.97 5.66 o -5 1 1 879.00 864.15 20.61 o -4 1 1 804.15 779.07 9.59 o -3 1 1 1532.54 1493.08 27.71 o -2 1 1 3319.61 3150.41 52.68 o -1 1 1 12639.49 13426.05 100.71 o 0 1 1 1149.58 1078.23 24.77 o 1 1 1 1771.88 1863.96 25.87 o 2 1 1 1330.43 1286.36 69.83 o 3 1 1 119.43 106.82 1.72 o 4 1 1 456.91 442.75 16.76 o 5 1 1 214.97 237.09 7.33 o 6 1 1 284.62 297.07 3.21 o 7 1 1 241.85 255.20 7.29 o 8 1 1 397.16 379.99 4.56 o 9 1 1 73.61 77.28 1.24 o 10 1 1 50.31 51.03 2.16 o 11 1 1 1012.66 1041.81 7.31 o 12 1 1 177.32 179.45 4.60 o 13 1 1 18.50 19.90 1.08 o 14 1 1 211.61 200.59 2.25 o 15 1 1 48.83 54.18 1.54 o 16 1 1 4.51 5.41 1.09 o -14 2 1 82.16 83.07 1.67 o -13 2 1 110.74 120.97 1.97 o -12 2 1 835.34 815.61 11.19 o -11 2 1 18.68 17.98 1.07 o -10 2 1 398.13 390.65 19.03 o -9 2 1 98.08 93.08 4.51 o -8 2 1 276.69 272.12 4.34 o -7 2 1 16.26 16.82 1.17 o -6 2 1 62.11 65.23 1.78 o -5 2 1 51.24 47.46 0.96 o -4 2 1 480.06 478.67 3.79 o -3 2 1 131.67 134.51 2.74 o -2 2 1 566.18 508.48 7.48 o -1 2 1 25.22 25.97 0.88 o 0 2 1 1454.77 1507.98 18.28 o 1 2 1 126.73 122.43 1.59 o 2 2 1 51.12 56.23 1.07 o 3 2 1 11.79 10.51 0.81 o 4 2 1 371.66 371.29 7.29 o 5 2 1 123.21 128.67 4.27 o 6 2 1 204.66 189.81 1.76 o 7 2 1 190.79 207.85 3.71 o 8 2 1 33.03 34.98 3.17 o 9 2 1 15.81 17.60 1.24 o 10 2 1 653.53 695.07 8.85 o 11 2 1 4.26 5.15 0.96 o 12 2 1 66.26 68.88 1.37 o 13 2 1 24.43 22.28 1.00 o 14 2 1 118.69 130.77 7.04 o -12 3 1 2.22 2.76 0.95 o -11 3 1 7.64 9.72 0.97 o -10 3 1 0.99 0.66 0.82 o -9 3 1 240.96 240.01 5.46 o -8 3 1 15.49 13.67 1.04 o -7 3 1 476.25 488.23 6.93 o -6 3 1 160.16 159.00 3.42 o -5 3 1 385.21 404.53 12.45 o -4 3 1 307.09 319.65 11.69 o -3 3 1 116.90 110.26 1.32 o -2 3 1 91.71 95.27 1.05 o -1 3 1 649.54 666.83 7.62 o 0 3 1 26.06 28.90 1.49 o 1 3 1 0.17 12.83 5.02 o 2 3 1 20.74 21.12 0.79 o 3 3 1 203.41 209.71 4.72 o 4 3 1 8.82 8.77 0.75 o 5 3 1 723.37 743.26 13.01 o 6 3 1 60.36 57.44 1.34 o 7 3 1 29.69 31.69 0.99 o 8 3 1 37.73 38.57 1.13 o 9 3 1 30.05 28.02 1.22 o 10 3 1 23.59 24.35 1.09 o 11 3 1 273.08 275.75 10.88 o 12 3 1 11.47 10.97 1.30 o -7 4 1 39.86 42.24 1.03 o -6 4 1 311.44 305.97 4.90 o -5 4 1 123.88 128.93 1.32 o -4 4 1 44.52 46.35 1.01 o -3 4 1 36.12 34.93 0.92 o -2 4 1 71.87 76.68 1.44 o -1 4 1 38.21 38.10 1.59 o 0 4 1 11.51 13.49 0.74 o 1 4 1 18.80 17.17 0.99 o 2 4 1 35.53 36.90 1.61 o 3 4 1 40.65 40.31 1.20 o 4 4 1 78.65 76.79 2.10 o 5 4 1 7.47 9.07 0.93 o 6 4 1 37.94 40.57 0.98 o 7 4 1 45.14 44.67 1.04 o -16 0 2 255.83 261.07 22.88 o -14 0 2 189.19 198.68 3.32 o -12 0 2 28.31 28.88 1.74 o -10 0 2 581.64 629.42 7.64 o -8 0 2 802.23 743.32 9.28 o -6 0 2 3166.02 3689.58 44.21 o 2 0 2 865.89 773.12 6.31 o 4 0 2 5008.69 4642.37 159.95 o 6 0 2 600.43 625.25 6.58 o 8 0 2 556.23 543.14 6.45 o 10 0 2 3943.09 3889.49 34.87 o 12 0 2 880.55 886.90 9.93 o 14 0 2 239.62 254.33 4.35 o 16 0 2 162.51 166.54 6.73 o -16 1 2 13.89 13.08 1.16 o -15 1 2 186.69 187.02 3.09 o -14 1 2 19.42 18.93 1.11 o -13 1 2 182.13 190.88 7.59 o -12 1 2 107.10 105.96 2.81 o -11 1 2 222.54 163.53 51.42 o -10 1 2 46.54 46.55 1.42 o -9 1 2 354.82 376.59 6.36 o -8 1 2 164.30 178.04 4.44 o -7 1 2 259.16 268.38 7.80 o -6 1 2 642.42 667.69 6.18 o -5 1 2 58.44 57.28 1.15 o -4 1 2 554.43 540.22 6.74 o -3 1 2 451.45 401.88 2.76 o -2 1 2 150.94 159.21 3.00 o -1 1 2 10518.09 10338.08 249.41 o 0 1 2 193.46 191.50 5.81 o 1 1 2 3609.25 3635.25 45.20 o 2 1 2 58.28 53.35 1.23 o 3 1 2 1228.10 1174.40 23.98 o 4 1 2 201.75 195.06 3.89 o 5 1 2 2653.40 2541.78 71.25 o 6 1 2 1403.47 1431.00 35.50 o 7 1 2 294.56 313.44 6.83 o 8 1 2 461.62 436.57 16.93 o 9 1 2 1221.70 1243.16 16.85 o 10 1 2 102.08 95.19 4.57 o 11 1 2 152.57 160.37 1.71 o 12 1 2 225.66 225.26 8.79 o 13 1 2 176.29 172.47 6.82 o 14 1 2 34.22 33.91 1.26 o 15 1 2 479.57 506.63 11.49 o -14 2 2 9.74 8.99 1.14 o -13 2 2 39.08 41.02 1.69 o -12 2 2 1.51 5.68 1.00 o -11 2 2 25.71 26.87 1.22 o -10 2 2 127.13 134.99 3.54 o -9 2 2 108.76 121.02 3.11 o -8 2 2 58.33 61.32 1.65 o -7 2 2 401.22 409.43 6.21 o -6 2 2 31.45 30.58 1.01 o -5 2 2 1218.70 1257.64 37.61 o -4 2 2 188.64 175.35 1.47 o -3 2 2 553.45 569.51 7.71 o -2 2 2 34.82 36.14 0.87 o -1 2 2 331.07 301.86 6.39 o 0 2 2 744.29 748.89 14.68 o 1 2 2 105.00 101.05 1.16 o 2 2 2 208.36 205.33 3.63 o 3 2 2 199.43 195.45 9.68 o 4 2 2 1204.28 1250.79 27.90 o 5 2 2 791.40 800.16 6.52 o 6 2 2 419.69 476.23 3.32 o 7 2 2 640.29 648.64 3.96 o 8 2 2 1.10 1.47 0.96 o 9 2 2 134.12 138.39 3.81 o 10 2 2 122.26 129.64 2.76 o 11 2 2 74.30 74.41 1.28 o 12 2 2 20.95 22.90 1.20 o 13 2 2 144.49 143.16 4.04 o 14 2 2 14.84 14.22 1.18 o -12 3 2 11.77 13.05 0.92 o -11 3 2 196.82 199.15 5.26 o -10 3 2 83.88 77.94 2.44 o -9 3 2 42.24 43.45 1.23 o -8 3 2 69.06 65.75 2.28 o -7 3 2 35.45 31.72 0.80 o -6 3 2 236.49 240.13 2.34 o -5 3 2 8.75 10.90 0.96 o -4 3 2 36.49 36.33 1.07 o -3 3 2 23.53 25.74 1.86 o -2 3 2 128.88 127.22 3.39 o -1 3 2 154.56 163.14 1.38 o 0 3 2 135.84 133.38 2.36 o 1 3 2 35.30 37.49 0.83 o 2 3 2 282.81 283.37 4.19 o 3 3 2 126.28 126.62 2.69 o 4 3 2 64.99 63.20 1.18 o 5 3 2 15.67 18.18 0.78 o 6 3 2 118.70 121.21 1.47 o 7 3 2 18.13 18.86 0.81 o 8 3 2 164.16 173.62 2.42 o 9 3 2 21.68 22.93 0.93 o 10 3 2 47.68 47.11 1.09 o 11 3 2 4.11 3.99 0.87 o 12 3 2 118.20 112.46 2.40 o -7 4 2 110.39 101.73 2.02 o -6 4 2 85.89 78.25 1.78 o -5 4 2 6.21 7.03 0.80 o -4 4 2 37.03 38.65 0.98 o -3 4 2 0.58 0.76 0.83 o -2 4 2 264.40 273.50 1.86 o -1 4 2 31.34 34.33 2.02 o 0 4 2 28.26 27.94 0.94 o 1 4 2 83.71 79.89 1.16 o 2 4 2 31.81 34.19 0.98 o 3 4 2 17.63 17.31 1.18 o 4 4 2 130.53 130.02 2.08 o 5 4 2 11.06 12.37 0.88 o 6 4 2 6.00 8.00 0.93 o 7 4 2 26.80 27.81 1.00 o -15 0 3 108.26 107.15 7.65 o -13 0 3 354.31 344.24 11.44 o -11 0 3 54.44 53.23 1.39 o -9 0 3 1343.10 1428.72 16.23 o -7 0 3 1515.06 1638.92 21.02 o -3 0 3 2518.89 2522.28 41.95 o -1 0 3 31.06 27.35 1.71 o 1 0 3 969.35 887.98 8.52 o 3 0 3 1396.78 1380.69 12.03 o 5 0 3 2635.15 2686.02 93.01 o 7 0 3 439.57 461.32 10.29 o 9 0 3 273.03 287.80 4.32 o 11 0 3 868.45 906.05 10.06 o 13 0 3 248.76 252.52 4.27 o 15 0 3 104.64 97.87 5.20 o -15 1 3 7.24 7.71 1.08 o -14 1 3 175.45 180.88 9.00 o -13 1 3 19.62 17.57 1.24 o -12 1 3 31.28 32.33 1.16 o -11 1 3 418.12 397.01 3.58 o -10 1 3 267.18 283.07 3.26 o -9 1 3 136.21 131.28 1.88 o -8 1 3 978.69 984.39 6.19 o -7 1 3 273.19 321.98 3.03 o -6 1 3 485.95 466.67 2.77 o -5 1 3 1294.19 1187.27 104.86 o -4 1 3 363.63 361.26 3.45 o -3 1 3 206.90 195.58 2.78 o -2 1 3 620.07 613.30 5.14 o -1 1 3 2860.53 2860.59 52.90 o 0 1 3 212.08 197.10 7.49 o 1 1 3 309.30 280.82 6.01 o 2 1 3 1545.99 1529.40 30.64 o 3 1 3 528.79 487.28 10.28 o 4 1 3 832.66 819.31 8.28 o 5 1 3 520.53 569.54 17.11 o 6 1 3 5.21 6.12 1.05 o 7 1 3 523.31 522.84 16.69 o 8 1 3 16.65 16.80 0.97 o 9 1 3 282.42 270.73 9.33 o 10 1 3 364.32 358.83 11.79 o 11 1 3 587.31 589.76 18.38 o 12 1 3 35.95 36.94 1.78 o 13 1 3 27.64 24.91 1.21 o 14 1 3 31.53 31.86 2.50 o 15 1 3 75.37 71.51 2.14 o -14 2 3 63.75 57.59 1.91 o -13 2 3 19.75 21.06 1.59 o -12 2 3 681.78 657.27 11.34 o -11 2 3 171.82 166.55 3.24 o -10 2 3 293.43 282.01 2.67 o -9 2 3 54.00 55.97 1.40 o -8 2 3 99.38 100.11 2.88 o -7 2 3 23.70 22.19 0.97 o -6 2 3 117.79 108.41 2.40 o -5 2 3 2.15 10.67 4.35 o -4 2 3 513.52 502.54 9.30 o -3 2 3 672.00 672.35 11.53 o -2 2 3 1057.20 1112.01 28.33 o -1 2 3 54.53 54.99 1.48 o 0 2 3 4522.54 4855.07 64.53 o 1 2 3 3.58 4.43 0.68 o 2 2 3 656.12 580.45 13.81 o 3 2 3 2.93 3.91 0.69 o 4 2 3 195.69 191.36 2.44 o 5 2 3 2.97 5.11 0.69 o 6 2 3 149.29 153.62 5.59 o 7 2 3 44.38 46.39 1.86 o 8 2 3 520.56 515.58 40.01 o 9 2 3 19.86 21.29 1.20 o 10 2 3 161.06 163.90 9.75 o 11 2 3 33.65 32.59 1.11 o 12 2 3 299.27 285.93 5.84 o 13 2 3 29.17 30.31 1.57 o 14 2 3 264.57 255.94 5.91 o -12 3 3 24.19 23.15 0.97 o -11 3 3 427.47 425.00 12.55 o -10 3 3 100.03 99.37 2.52 o -9 3 3 48.27 46.52 1.46 o -8 3 3 12.19 13.28 0.99 o -7 3 3 95.23 97.46 5.49 o -6 3 3 118.15 113.48 1.79 o -5 3 3 573.39 582.72 7.90 o -4 3 3 27.69 30.70 1.20 o -3 3 3 181.03 176.83 2.08 o -2 3 3 48.38 54.27 1.03 o -1 3 3 39.61 40.08 1.03 o 0 3 3 74.13 77.84 1.31 o 1 3 3 516.81 539.17 8.58 o 2 3 3 41.80 44.49 1.88 o 3 3 3 454.47 473.05 11.89 o 4 3 3 66.88 65.63 1.08 o 5 3 3 186.99 198.25 1.65 o 6 3 3 48.74 50.47 1.03 o 7 3 3 246.09 253.41 3.80 o 8 3 3 53.24 54.27 2.65 o 9 3 3 186.91 192.76 1.86 o 10 3 3 14.60 13.36 0.83 o 11 3 3 40.64 43.43 1.69 o -7 4 3 233.66 229.79 6.45 o -6 4 3 339.19 325.10 8.09 o -5 4 3 82.37 86.86 2.44 o -4 4 3 28.08 27.93 0.94 o -3 4 3 12.88 15.49 0.76 o -2 4 3 1.86 7.19 2.74 o -1 4 3 37.22 37.35 1.53 o 0 4 3 24.62 25.51 1.39 o 1 4 3 18.61 16.41 0.85 o 2 4 3 45.47 45.58 0.96 o 3 4 3 27.82 28.95 0.92 o 4 4 3 77.94 82.81 2.29 o 5 4 3 133.17 136.69 2.95 o 6 4 3 144.85 133.42 2.51 o 7 4 3 29.12 30.08 1.00 o -16 0 4 3.62 2.66 1.24 o -14 0 4 15.26 19.70 1.50 o -12 0 4 1008.06 948.57 27.66 o -10 0 4 184.76 195.23 10.48 o -8 0 4 135.89 166.32 8.62 o -6 0 4 628.95 604.85 11.30 o -4 0 4 22.28 30.55 1.74 o -2 0 4 1878.59 1635.98 20.29 o 0 0 4 5312.76 5120.64 55.61 o 2 0 4 2891.84 2748.65 12.89 o 4 0 4 5219.60 5587.00 142.54 o 6 0 4 3008.50 3067.28 39.41 o 8 0 4 541.76 523.99 13.33 o 10 0 4 924.68 866.54 9.05 o 12 0 4 289.40 259.16 4.37 o 14 0 4 741.53 721.85 9.27 o -15 1 4 15.39 18.61 1.14 o -14 1 4 56.69 48.29 4.91 o -13 1 4 457.28 442.89 4.94 o -12 1 4 74.70 74.97 1.82 o -11 1 4 95.65 106.73 1.99 o -10 1 4 110.35 116.33 2.01 o -9 1 4 77.51 78.22 1.61 o -8 1 4 132.17 139.28 2.02 o -7 1 4 51.88 61.28 3.01 o -6 1 4 30.96 32.61 1.14 o -5 1 4 1311.96 1262.16 14.47 o -4 1 4 0.50 0.40 0.76 o -3 1 4 111.28 105.87 1.66 o -2 1 4 318.61 292.60 5.81 o -1 1 4 1470.97 1448.28 14.51 o 0 1 4 75.31 73.17 4.35 o 1 1 4 1190.93 1093.69 13.63 o 2 1 4 71.75 74.70 2.44 o 3 1 4 857.06 841.05 12.17 o 4 1 4 815.75 848.72 11.02 o 5 1 4 229.00 245.75 3.20 o 6 1 4 213.01 234.28 5.91 o 7 1 4 510.23 493.93 10.07 o 8 1 4 150.38 144.39 1.51 o 9 1 4 561.87 553.50 7.30 o 10 1 4 330.25 324.24 4.69 o 11 1 4 885.86 872.46 11.91 o 12 1 4 207.38 207.93 2.83 o 13 1 4 264.29 261.87 6.06 o 14 1 4 23.82 21.42 1.26 o 15 1 4 73.94 79.03 2.72 o -14 2 4 6.54 7.13 1.23 o -13 2 4 15.48 15.75 1.72 o -12 2 4 24.49 21.98 2.72 o -11 2 4 149.73 150.43 2.18 o -10 2 4 16.12 14.75 1.25 o -9 2 4 66.34 65.29 1.12 o -8 2 4 121.93 112.38 2.05 o -7 2 4 92.39 90.15 1.70 o -6 2 4 55.25 48.85 1.17 o -5 2 4 211.57 210.93 1.52 o -4 2 4 123.15 117.75 2.10 o -3 2 4 313.15 304.07 7.96 o -2 2 4 270.20 256.69 2.64 o -1 2 4 173.86 188.10 5.96 o 0 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