#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012951.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_2012951_Fobs loop_ _publ_author_name 'Barnett, W. Mark' 'Baughman, Russell G.' 'Secondo, Paula M.' 'Hermansen, Charles J.' _publ_section_title ; 1,1'-Di(hydrazinocarbonylmethyl)-2,2'-biimidazole monohydrate and 1,1'-di[2-(hydrazinocarbonyl)ethyl]-2,2'-biimidazole ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o565 _journal_page_last o567 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 324.00 _cod_data_source_file sk1568IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' HzPrBiim (#II) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 642.64 272.69 72.77 o 2 0 0 224.45 211.37 5.26 o 3 0 0 5670.90 5722.44 31.87 o 4 0 0 3110.45 3169.94 27.90 o 5 0 0 203.49 215.67 9.02 o 6 0 0 419.45 395.90 11.86 o 7 0 0 197.96 188.12 7.69 o 8 0 0 131.44 122.87 5.76 o 9 0 0 171.90 175.70 5.70 o 10 0 0 1.97 2.94 1.13 o 11 0 0 5.02 4.89 1.08 o 1 1 0 2815.57 2549.17 45.74 o 2 1 0 3370.28 3257.79 46.43 o 3 1 0 398.50 389.06 8.47 o 4 1 0 41.12 41.74 1.39 o 5 1 0 1.85 3.96 0.55 o 6 1 0 573.21 550.18 9.36 o 7 1 0 12.68 14.87 0.86 o 8 1 0 8.94 6.43 1.13 o 9 1 0 24.87 22.59 0.95 o 10 1 0 18.19 17.41 1.00 o 11 1 0 15.50 14.17 0.87 o 0 2 0 1414.11 1366.46 18.58 o 1 2 0 313.13 301.16 6.51 o 2 2 0 3.63 0.45 0.71 x 3 2 0 142.85 146.02 5.14 o 4 2 0 332.85 326.65 10.85 o 5 2 0 13.67 17.90 1.11 o 6 2 0 132.15 126.49 4.58 o 7 2 0 107.87 95.92 3.74 o 8 2 0 34.43 35.57 1.49 o 9 2 0 6.64 5.13 1.24 o 10 2 0 0.80 1.54 1.10 o 1 3 0 395.85 418.39 8.54 o 2 3 0 322.58 305.09 10.32 o 3 3 0 341.50 331.92 10.39 o 4 3 0 213.31 234.21 8.58 o 5 3 0 24.24 22.43 1.41 o 6 3 0 14.24 15.28 1.33 o 7 3 0 3.54 3.64 1.19 o 8 3 0 1.12 -1.34 1.19 o 9 3 0 3.75 5.83 1.19 o 0 4 0 21.58 19.57 1.30 o 1 4 0 7.09 4.12 0.81 o 2 4 0 10.78 9.68 1.23 o 3 4 0 93.29 76.27 2.90 o 4 4 0 46.80 46.38 1.95 o 5 4 0 140.22 128.68 4.92 o 6 4 0 144.30 140.31 4.32 o 7 4 0 17.21 20.92 1.37 o 8 4 0 14.02 12.94 1.27 o 1 5 0 56.11 50.43 15.11 o 2 5 0 1.92 2.66 1.25 o 3 5 0 9.27 7.22 1.27 o 4 5 0 0.01 1.95 1.13 o 5 5 0 38.08 37.42 1.53 o -11 1 1 6.36 5.97 0.86 o -10 1 1 45.82 44.86 1.94 o -9 1 1 16.12 19.31 1.74 o -8 1 1 21.10 23.02 0.95 o -7 1 1 358.91 373.72 7.29 o -6 1 1 58.23 55.72 1.68 o -5 1 1 238.83 238.17 6.64 o -4 1 1 99.93 106.04 2.77 o -3 1 1 9.03 10.99 0.68 o -2 1 1 908.01 914.49 8.73 o -1 1 1 1439.77 1464.53 8.15 o 0 1 1 154.48 152.23 2.39 o 1 1 1 16.60 17.54 0.56 o 2 1 1 97.85 85.90 2.39 o 3 1 1 282.19 279.54 6.00 o 4 1 1 205.18 188.22 5.73 o 5 1 1 2.38 1.18 0.79 o 6 1 1 0.15 0.19 0.65 o 7 1 1 103.47 106.11 2.75 o 8 1 1 102.47 106.43 2.89 o 9 1 1 21.01 19.12 1.14 o 10 1 1 3.23 3.19 0.79 o 11 1 1 0.90 0.68 1.06 o -10 2 1 16.86 16.68 1.32 o -9 2 1 1.91 2.48 1.17 o -8 2 1 12.99 12.72 1.32 o -7 2 1 48.28 46.45 2.02 o -6 2 1 15.76 17.00 1.23 o -5 2 1 79.16 84.23 3.62 o -4 2 1 281.23 285.50 10.38 o -3 2 1 3.04 2.72 0.76 o -2 2 1 1597.49 1539.02 20.69 o -1 2 1 553.65 544.08 15.86 o 0 2 1 302.97 364.65 7.01 o 1 2 1 20.62 28.67 0.92 o 2 2 1 406.19 383.69 11.04 o 3 2 1 10.91 12.08 0.90 o 4 2 1 488.41 471.77 13.11 o 5 2 1 72.35 64.60 2.93 o 6 2 1 2.39 2.24 1.17 o 7 2 1 0.88 -0.16 1.17 o 8 2 1 16.12 16.70 1.37 o 9 2 1 0.87 0.34 1.15 o 10 2 1 11.22 13.91 1.24 o -9 3 1 16.79 15.94 1.30 o -8 3 1 3.79 6.38 1.20 o -7 3 1 72.91 74.11 2.73 o -6 3 1 14.68 16.40 1.38 o -5 3 1 5.37 2.34 1.20 o -4 3 1 19.67 19.97 1.25 o -3 3 1 31.51 42.64 2.01 o -2 3 1 7.88 9.36 1.02 o -1 3 1 185.06 176.21 5.83 o 0 3 1 363.58 399.47 13.81 o 1 3 1 57.70 56.76 1.61 o 2 3 1 3.33 3.96 0.97 o 3 3 1 9.72 7.40 1.14 o 4 3 1 37.53 33.33 1.60 o 5 3 1 2.48 3.04 1.22 o 6 3 1 0.72 -1.07 1.17 o 7 3 1 2.82 3.48 1.17 o 8 3 1 12.46 11.36 1.30 o 9 3 1 9.06 6.51 1.24 o -8 4 1 26.64 30.37 1.42 o -7 4 1 0.18 0.32 1.17 o -6 4 1 29.83 28.47 1.52 o -5 4 1 11.83 13.85 1.35 o -4 4 1 15.31 12.77 1.32 o -3 4 1 0.18 -0.24 1.20 o -2 4 1 19.96 21.54 1.39 o -1 4 1 38.82 53.98 1.56 o 0 4 1 18.84 15.99 0.91 o 1 4 1 9.15 7.48 0.84 o 2 4 1 14.91 14.19 1.31 o 3 4 1 1.87 3.50 1.23 o 4 4 1 18.67 20.21 1.30 o 5 4 1 22.52 23.92 1.44 o 6 4 1 0.49 0.69 1.16 o 7 4 1 0.74 0.65 1.15 o 8 4 1 13.84 11.96 1.25 o -6 5 1 1.27 0.08 1.15 o -5 5 1 23.65 25.12 1.40 o -4 5 1 29.25 28.09 1.45 o -3 5 1 0.40 0.27 1.12 o -2 5 1 1.13 3.70 1.15 o -1 5 1 109.43 110.16 2.86 o 0 5 1 18.81 19.96 0.97 o 1 5 1 3.44 5.36 0.82 o 2 5 1 179.87 176.72 4.65 o 3 5 1 6.77 5.34 1.28 o 4 5 1 8.32 9.99 1.27 o 5 5 1 2.80 2.22 1.15 o -11 0 2 76.08 66.14 2.90 o -10 0 2 41.88 43.12 1.74 o -9 0 2 15.87 13.87 1.22 o -8 0 2 0.15 1.79 1.07 o -7 0 2 441.14 469.78 12.10 o -6 0 2 440.93 402.05 12.23 o -5 0 2 103.42 91.90 3.65 o -4 0 2 36.52 56.62 2.32 o -3 0 2 5.75 5.44 0.65 o -2 0 2 6229.61 6439.66 27.26 o -1 0 2 42.32 45.02 1.30 o 0 0 2 1402.51 1388.96 7.21 o 1 0 2 6629.51 4915.20 538.96 o 2 0 2 10782.12 10475.81 41.04 o 3 0 2 482.76 552.18 11.29 o 4 0 2 2396.13 2445.64 26.58 o 5 0 2 336.84 326.05 10.46 o 6 0 2 1576.88 1635.69 21.98 o 7 0 2 10.24 10.49 1.17 o 8 0 2 353.12 325.42 7.99 o 9 0 2 77.45 84.81 3.90 o 10 0 2 52.09 50.62 1.80 o -11 1 2 0.64 1.30 0.75 o -10 1 2 4.63 5.03 0.81 o -9 1 2 6.48 5.91 0.98 o -8 1 2 29.84 29.16 1.11 o -7 1 2 48.64 45.31 2.70 o -6 1 2 23.30 19.06 0.77 o -5 1 2 0.72 3.02 1.12 o -4 1 2 12.18 12.56 0.53 o -3 1 2 54.60 48.59 1.51 o -2 1 2 3951.25 3881.02 18.01 o -1 1 2 3052.84 2975.39 41.69 o 0 1 2 5135.10 4694.58 48.07 o 1 1 2 16.86 21.69 0.54 o 2 1 2 144.93 124.72 4.03 o 3 1 2 573.86 579.44 8.87 o 4 1 2 972.02 962.46 12.51 o 5 1 2 3.32 3.38 0.59 o 6 1 2 22.31 18.50 1.17 o 7 1 2 100.48 92.05 2.69 o 8 1 2 262.97 255.66 4.89 o 9 1 2 58.30 55.06 2.79 o 10 1 2 1.59 0.82 0.75 o -11 2 2 0.32 -0.53 1.53 o -10 2 2 15.52 17.17 1.37 o -9 2 2 0.30 1.98 1.11 o -8 2 2 121.38 114.39 5.06 o -7 2 2 67.63 73.63 3.03 o -6 2 2 0.44 -1.07 1.12 o -5 2 2 226.13 235.07 8.99 o -4 2 2 7.13 5.56 0.89 o -3 2 2 13.09 17.32 0.95 o -2 2 2 146.39 133.65 6.64 o -1 2 2 7.47 12.65 0.53 o 0 2 2 137.94 131.84 3.68 o 1 2 2 186.74 163.71 5.15 o 2 2 2 5.61 2.73 0.74 o 3 2 2 246.99 227.60 9.42 o 4 2 2 101.13 103.07 3.88 o 5 2 2 187.07 212.23 8.09 o 6 2 2 15.92 14.67 1.31 o 7 2 2 45.88 44.91 2.24 o 8 2 2 59.04 58.82 2.32 o 9 2 2 6.46 5.12 1.25 o 10 2 2 13.57 16.52 1.23 o -10 3 2 0.14 -0.44 1.07 o -9 3 2 0.46 2.14 1.14 o -8 3 2 68.07 73.69 2.51 o -7 3 2 46.86 45.14 2.08 o -6 3 2 70.13 63.89 2.73 o -5 3 2 54.44 43.23 1.83 o -4 3 2 35.95 26.34 1.35 o -3 3 2 112.57 119.01 4.40 o -2 3 2 1.71 2.18 0.93 o -1 3 2 73.37 66.90 2.13 o 0 3 2 50.64 57.95 2.89 o 1 3 2 231.21 248.58 6.55 o 2 3 2 278.09 287.26 9.69 o 3 3 2 0.07 1.34 1.07 o 4 3 2 730.68 681.68 13.23 o 5 3 2 57.55 65.13 2.68 o 6 3 2 0.13 -0.89 1.16 o 7 3 2 182.46 189.70 5.25 o 8 3 2 6.55 7.52 1.25 o 9 3 2 10.47 14.22 1.27 o -8 4 2 47.24 46.33 1.67 o -7 4 2 2.83 2.87 1.24 o -6 4 2 12.23 10.08 1.33 o -5 4 2 386.27 395.49 7.72 o -4 4 2 14.71 15.38 1.33 o -3 4 2 124.20 117.62 5.61 o -2 4 2 46.04 42.58 1.95 o -1 4 2 123.81 105.31 6.31 o 0 4 2 17.80 20.77 1.11 o 1 4 2 101.32 99.86 2.63 o 2 4 2 68.21 69.87 2.70 o 3 4 2 1.17 2.99 1.20 o 4 4 2 10.15 7.15 1.24 o 5 4 2 3.71 2.74 1.24 o 6 4 2 0.39 -0.68 1.16 o 7 4 2 0.03 -0.53 1.14 o -6 5 2 52.32 55.62 2.30 o -5 5 2 64.04 63.00 2.76 o -4 5 2 48.97 51.67 1.86 o -3 5 2 57.76 60.70 2.11 o -2 5 2 3.23 3.33 1.17 o -1 5 2 96.16 91.58 2.67 o 0 5 2 1.38 0.81 0.81 o 1 5 2 66.48 63.91 1.61 o 2 5 2 2.30 1.99 1.19 o 3 5 2 88.93 84.14 3.32 o 4 5 2 15.80 16.40 1.31 o 5 5 2 9.90 11.76 1.20 o -11 1 3 5.21 5.13 0.91 o -10 1 3 8.24 8.67 0.82 o -9 1 3 151.75 164.21 3.96 o -8 1 3 0.85 -0.06 0.79 o -7 1 3 40.87 41.11 1.48 o -6 1 3 277.66 295.38 7.11 o -5 1 3 144.81 157.41 3.80 o -4 1 3 1026.03 1027.61 12.00 o -3 1 3 3825.51 3714.23 20.47 o -2 1 3 646.45 629.54 7.80 o -1 1 3 1437.55 1395.36 7.74 o 0 1 3 7.14 11.46 0.32 o 1 1 3 467.42 489.41 6.06 o 2 1 3 421.50 408.51 7.20 o 3 1 3 198.88 241.61 10.28 o 4 1 3 4.01 1.06 0.52 o 5 1 3 174.44 156.80 5.30 o 6 1 3 70.46 68.23 4.00 o 7 1 3 4.63 6.87 0.80 o 8 1 3 13.57 12.25 0.85 o 9 1 3 5.74 5.79 0.80 o 10 1 3 18.18 19.19 0.98 o -11 2 3 9.80 9.18 1.18 o -10 2 3 16.20 18.62 1.37 o -9 2 3 8.61 10.39 1.24 o -8 2 3 41.23 35.85 1.51 o -7 2 3 2.70 1.91 1.24 o -6 2 3 129.93 152.89 7.56 o -5 2 3 3.33 3.72 0.95 o -4 2 3 3.73 7.40 0.88 o -3 2 3 20.81 26.92 1.31 o -2 2 3 96.12 101.20 3.97 o -1 2 3 446.39 453.73 8.21 o 0 2 3 110.65 116.18 2.98 o 1 2 3 367.55 389.53 11.24 o 2 2 3 263.97 270.33 9.76 o 4 2 3 12.42 15.73 1.12 o 5 2 3 9.12 6.47 1.14 o 6 2 3 238.40 240.42 7.90 o 7 2 3 21.08 20.12 1.35 o 8 2 3 0.76 0.19 1.15 o 9 2 3 0.91 2.07 1.12 o 10 2 3 0.28 1.48 1.52 o -10 3 3 12.11 13.09 1.20 o -9 3 3 16.58 17.63 1.33 o -8 3 3 8.02 10.59 1.31 o -7 3 3 75.15 66.55 2.71 o -6 3 3 170.82 158.46 6.43 o -5 3 3 36.43 38.95 1.98 o -4 3 3 113.60 122.31 4.41 o -3 3 3 41.05 41.24 1.59 o -2 3 3 36.43 35.57 1.94 o -1 3 3 72.28 75.67 3.50 o 0 3 3 50.50 66.91 2.03 o 1 3 3 0.75 0.70 1.22 o 2 3 3 145.51 155.54 7.59 o 3 3 3 3.59 3.71 1.14 o 4 3 3 11.00 11.58 1.32 o 5 3 3 10.86 9.16 1.25 o 6 3 3 0.88 1.30 1.15 o 7 3 3 4.52 4.54 1.25 o 8 3 3 8.42 7.51 1.26 o 9 3 3 5.90 4.76 1.68 o -8 4 3 14.26 14.70 1.29 o -7 4 3 51.95 55.94 2.07 o -6 4 3 4.94 5.48 1.24 o -5 4 3 1.20 1.01 1.20 o -4 4 3 84.27 95.18 4.57 o -3 4 3 95.12 88.80 3.23 o -2 4 3 29.30 25.96 1.42 o -1 4 3 25.60 31.62 1.13 o 0 4 3 306.29 319.88 6.16 o 1 4 3 8.90 5.24 0.84 o 2 4 3 2.35 4.66 1.17 o 3 4 3 9.68 8.21 1.30 o 4 4 3 22.52 21.27 1.35 o 5 4 3 3.63 2.79 1.20 o 6 4 3 3.89 4.59 1.20 o 7 4 3 6.83 9.21 1.18 o -6 5 3 6.32 4.21 1.17 o -5 5 3 9.02 10.27 1.25 o -4 5 3 0.06 -1.83 1.18 o -3 5 3 45.95 42.03 1.67 o -2 5 3 1.29 0.91 1.18 o -1 5 3 17.71 15.77 1.82 o 0 5 3 71.69 73.84 2.57 o 1 5 3 0.03 0.63 1.52 o 2 5 3 76.22 79.08 3.30 o 3 5 3 81.14 93.76 3.27 o 4 5 3 6.92 6.40 1.22 o 5 5 3 14.47 14.27 1.84 o -11 0 4 1.70 2.92 1.05 o -10 0 4 155.20 148.01 4.74 o -9 0 4 0.02 0.91 1.04 o -8 0 4 49.71 51.87 2.24 o -7 0 4 4.42 6.57 1.04 o -6 0 4 61.34 51.79 2.36 o -5 0 4 270.11 308.04 10.23 o -4 0 4 54.31 49.68 2.16 o -3 0 4 1306.51 1207.38 15.77 o -2 0 4 1266.12 1252.64 14.59 o -1 0 4 756.70 787.48 7.83 o 0 0 4 338.60 383.85 8.18 o 1 0 4 0.15 -0.61 0.41 o 2 0 4 88.81 75.37 2.96 o 3 0 4 174.31 143.05 7.15 o 4 0 4 1842.80 1926.90 25.78 o 5 0 4 125.56 148.55 7.38 o 6 0 4 290.15 292.09 8.93 o 7 0 4 11.32 15.25 1.26 o 8 0 4 440.94 426.42 8.11 o 9 0 4 98.26 92.96 3.62 o 10 0 4 30.55 31.78 1.37 o -11 1 4 0.01 0.99 0.72 o -10 1 4 0.36 -0.41 1.14 o -9 1 4 83.83 81.48 2.17 o -8 1 4 177.51 166.50 6.30 o -7 1 4 55.42 57.83 1.91 o -6 1 4 2.72 4.56 1.47 o -5 1 4 197.62 211.57 17.98 o -4 1 4 100.96 97.43 4.05 o -3 1 4 705.02 686.89 12.01 o -2 1 4 6.96 9.64 0.45 o -1 1 4 2512.00 2467.16 23.27 o 0 1 4 0.33 -0.82 0.33 x 1 1 4 295.80 293.43 5.31 o 2 1 4 119.58 131.37 5.30 o 3 1 4 8.64 9.47 0.81 o 4 1 4 87.94 84.46 2.48 o 5 1 4 14.05 20.72 0.78 o 6 1 4 23.27 27.33 0.99 o 7 1 4 6.16 5.32 0.80 o 8 1 4 34.93 32.56 2.06 o 9 1 4 27.23 25.58 0.95 o 10 1 4 30.98 30.30 0.95 o -11 2 4 21.12 23.65 1.29 o -10 2 4 1.72 3.70 1.18 o -9 2 4 7.33 5.48 1.23 o -8 2 4 9.44 11.05 1.25 o -7 2 4 0.42 -1.82 1.19 o -6 2 4 7.01 6.32 1.16 o -5 2 4 32.06 32.72 1.62 o -4 2 4 1214.97 1194.79 20.18 o -3 2 4 122.69 121.93 4.55 o -2 2 4 684.95 705.43 15.00 o -1 2 4 597.28 595.77 18.84 o 0 2 4 864.31 866.73 11.72 o 1 2 4 12.32 24.65 0.79 o 2 2 4 318.48 333.15 11.24 o 3 2 4 290.67 312.45 10.42 o 4 2 4 4.38 5.53 1.04 o 5 2 4 0.13 0.26 1.12 o 6 2 4 10.92 11.60 1.33 o 7 2 4 6.67 6.81 1.26 o 8 2 4 12.23 10.97 1.27 o 9 2 4 0.19 -0.17 1.07 o -10 3 4 0.41 -0.73 1.15 o -9 3 4 44.57 42.03 1.67 o -8 3 4 2.08 2.00 1.19 o -7 3 4 61.37 62.24 2.63 o -6 3 4 3.06 -0.76 1.26 x -5 3 4 33.84 30.60 1.44 o -4 3 4 12.71 11.25 1.23 o -3 3 4 90.81 78.58 3.48 o -2 3 4 106.42 118.52 4.54 o -1 3 4 84.84 94.87 2.58 o 0 3 4 10.06 10.41 0.71 o 1 3 4 0.25 -0.85 0.69 o 2 3 4 18.17 16.45 1.22 o 3 3 4 1.45 -0.06 1.16 o 4 3 4 5.90 7.04 1.26 o 5 3 4 71.65 70.18 2.70 o 6 3 4 5.39 5.12 1.18 o 7 3 4 34.47 33.65 1.60 o 8 3 4 76.69 81.63 3.02 o -8 4 4 4.31 4.31 1.20 o -7 4 4 1.32 1.94 1.22 o -6 4 4 35.60 41.21 1.81 o -5 4 4 0.31 -0.13 1.17 o -4 4 4 171.33 170.65 5.84 o -3 4 4 202.32 210.93 6.80 o -2 4 4 8.81 8.06 1.33 o -1 4 4 253.24 240.71 5.30 o 0 4 4 210.28 201.69 4.93 o 1 4 4 30.93 29.69 1.14 o 2 4 4 43.64 43.70 1.92 o 3 4 4 513.39 506.30 9.08 o 4 4 4 3.66 4.15 1.20 o 5 4 4 5.06 4.19 1.20 o 6 4 4 31.87 32.92 1.47 o 7 4 4 5.86 6.68 1.15 o -6 5 4 0.98 2.80 1.07 o -5 5 4 36.87 35.75 1.55 o -4 5 4 31.01 30.41 1.45 o -3 5 4 161.13 159.13 4.17 o -2 5 4 21.38 24.15 1.41 o -1 5 4 125.67 129.36 2.84 o 0 5 4 34.57 33.26 1.34 o 1 5 4 44.61 48.05 1.31 o 2 5 4 78.27 2.55 44.42 o 3 5 4 11.76 11.93 1.27 o 4 5 4 9.01 6.46 1.18 o -11 1 5 34.20 33.32 0.98 o -10 1 5 53.30 56.63 1.54 o -9 1 5 1.42 1.44 0.94 o -8 1 5 33.15 38.38 1.14 o -7 1 5 59.84 55.51 1.73 o -6 1 5 293.06 327.23 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