#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:26:34 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/14/2011463.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_2011463_Fobs loop_ _publ_author_name 'Emge, T. J.' 'Agrawal, A.' 'Dalessio, J. P.' 'Dukovic, G.' 'Inghrim, J. A.' 'Janjua, K.' 'Macaluso, M.' 'Robertson, L. L.' 'Stiglic, T. J.' 'Volovik, Y.' 'Georgiadis, M. M.' _publ_section_title ; Alaninyltryptophan hydrate, glycyltryptophan dihydrate and tryptophylglycine hydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e469 _journal_page_last e471 _journal_volume 56 _journal_year 2000 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.178 _cell_angle_gamma 90.000 _cell_length_a 5.8404 _cell_length_b 8.2429 _cell_length_c 14.8299 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8212 _cod_data_source_file qd0019IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' GLYTRP 1X12X14 HALFCRESNT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 62.98 _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' 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 0 351.33 352.46 1.36 o 2 0 0 135.47 128.00 1.20 o 3 0 0 35.24 37.20 0.90 o 4 0 0 1.45 0.83 0.26 o 5 0 0 273.23 252.50 3.25 o 6 0 0 67.15 61.04 1.59 o 7 0 0 20.35 20.16 0.61 o 2 1 0 458.20 497.32 2.42 o 3 1 0 474.43 512.33 3.18 o 4 1 0 272.95 267.21 2.87 o 5 1 0 35.97 36.43 1.14 o 6 1 0 62.10 65.33 1.61 o 7 1 0 3.33 2.74 0.26 o 0 2 0 3965.87 4302.83 26.03 o 1 2 0 2578.89 2691.26 21.74 o 2 2 0 634.32 652.41 3.06 o 3 2 0 316.18 327.30 2.69 o 4 2 0 79.86 81.88 1.68 o 5 2 0 33.27 30.23 0.95 o 6 2 0 18.68 18.19 0.54 o 1 3 0 2510.59 2608.29 25.30 o 2 3 0 426.49 424.48 2.76 o 3 3 0 68.09 73.02 1.40 o 4 3 0 10.46 10.88 0.45 o 5 3 0 103.31 100.87 2.07 o 6 3 0 54.39 53.83 1.37 o 0 4 0 4.68 4.58 0.19 o 1 4 0 34.07 33.47 0.82 o 2 4 0 282.98 269.39 2.52 o 3 4 0 28.17 23.95 0.72 o 4 4 0 64.85 64.84 1.65 o 5 4 0 63.56 64.13 1.65 o 6 4 0 14.62 16.45 0.48 o 1 5 0 187.68 184.19 2.17 o 2 5 0 80.88 84.85 1.62 o 3 5 0 7.93 8.10 0.39 o 4 5 0 57.69 56.01 1.57 o 5 5 0 18.07 18.25 0.58 o 6 5 0 5.64 5.93 0.31 o 0 6 0 322.02 331.92 3.28 o 1 6 0 40.49 36.43 1.00 o 2 6 0 17.30 15.66 0.50 o 3 6 0 32.49 30.15 0.91 o 4 6 0 46.96 46.79 1.22 o 5 6 0 7.70 9.58 0.40 o 1 7 0 19.83 18.28 0.61 o 2 7 0 20.08 22.51 0.68 o 3 7 0 9.65 10.87 0.46 o 4 7 0 10.05 10.25 0.41 o 5 7 0 3.01 4.06 0.26 o 0 8 0 16.56 18.93 0.57 o 1 8 0 11.64 12.24 0.48 o 2 8 0 78.10 77.26 1.74 o 3 8 0 43.76 39.97 1.17 o 4 8 0 6.29 4.92 0.30 o 1 9 0 20.16 20.62 0.63 o 2 9 0 39.23 38.33 1.04 o 3 9 0 12.59 11.33 0.36 o 0 10 0 20.43 18.85 0.52 o -7 0 1 1.10 0.80 0.22 o -6 0 1 0.02 0.72 0.30 o -5 0 1 248.39 223.38 3.09 o -4 0 1 289.02 288.59 3.04 o -3 0 1 2.94 3.16 0.23 o -2 0 1 178.85 166.23 1.44 o -1 0 1 203.51 189.38 1.09 o 0 0 1 21.60 15.42 0.28 o 1 0 1 17.93 13.81 0.36 o 2 0 1 212.20 224.45 1.76 o 3 0 1 144.98 143.00 1.83 o 4 0 1 23.15 23.43 0.68 o 5 0 1 79.25 79.16 2.01 o 6 0 1 18.06 19.66 0.63 o 7 0 1 1.01 1.31 0.24 o -7 1 1 11.90 10.60 0.38 o -6 1 1 14.94 15.00 0.53 o -5 1 1 31.91 33.18 0.98 o -4 1 1 334.43 342.88 3.22 o -3 1 1 227.60 254.96 2.23 o -2 1 1 343.89 348.54 2.03 o -1 1 1 2241.38 2347.55 17.22 o 0 1 1 832.57 791.43 5.73 o 1 1 1 1088.12 1155.35 11.78 o 2 1 1 804.88 855.40 3.28 o 3 1 1 310.68 331.86 2.60 o 4 1 1 102.69 105.23 1.85 o 5 1 1 202.57 198.97 2.87 o 6 1 1 15.63 14.95 0.54 o -6 2 1 19.61 19.95 0.57 o -5 2 1 23.22 21.32 0.66 o -4 2 1 52.35 56.13 1.41 o -3 2 1 181.51 186.10 2.03 o -2 2 1 246.41 265.92 1.93 o -1 2 1 2970.27 3059.26 23.60 o 0 2 1 2824.32 3014.71 15.13 o 1 2 1 1236.21 1192.47 3.50 o 2 2 1 443.14 461.35 2.60 o 3 2 1 14.88 14.12 0.42 o 4 2 1 103.86 108.83 1.96 o 5 2 1 151.27 151.65 2.52 o 6 2 1 0.75 1.12 0.26 o -6 3 1 7.68 8.07 0.39 o -5 3 1 22.69 21.05 0.64 o -4 3 1 102.31 110.79 2.01 o -3 3 1 11.30 10.60 0.37 o -2 3 1 121.48 134.52 1.56 o -1 3 1 268.77 262.29 1.87 o 0 3 1 392.61 409.95 2.09 o 1 3 1 264.19 269.11 1.91 o 2 3 1 205.80 208.71 1.96 o 3 3 1 389.58 415.34 3.31 o 4 3 1 236.82 229.36 2.88 o 5 3 1 6.39 6.11 0.43 o 6 3 1 3.52 4.48 0.35 o -6 4 1 28.07 29.66 0.81 o -5 4 1 31.31 31.20 0.91 o -4 4 1 130.01 132.91 2.31 o -3 4 1 19.29 18.75 0.57 o -2 4 1 56.87 59.85 1.20 o -1 4 1 688.70 689.79 3.63 o 0 4 1 43.77 38.30 0.59 o 1 4 1 590.30 599.55 3.39 o 2 4 1 284.52 269.82 2.53 o 3 4 1 46.87 47.99 1.29 o 4 4 1 140.54 140.62 2.39 o 5 4 1 8.18 10.13 0.48 o 6 4 1 6.63 6.62 0.35 o -6 5 1 2.84 3.39 0.27 o -5 5 1 29.20 27.28 0.82 o -4 5 1 176.37 174.30 2.68 o -3 5 1 45.21 52.28 1.43 o -2 5 1 15.06 18.61 0.57 o -1 5 1 3.67 2.67 0.21 o 0 5 1 199.59 186.62 3.48 o 1 5 1 115.48 118.92 1.76 o 2 5 1 209.10 209.39 2.53 o 3 5 1 109.05 108.11 2.03 o 4 5 1 35.05 36.38 1.11 o 5 5 1 7.80 6.33 0.37 o 6 5 1 2.10 2.56 0.24 o -5 6 1 27.20 31.66 0.87 o -4 6 1 42.51 42.44 1.15 o -3 6 1 63.51 65.87 1.66 o -2 6 1 43.37 44.71 1.32 o -1 6 1 8.66 8.10 0.39 o 0 6 1 54.28 55.35 0.98 o 1 6 1 20.35 20.31 0.62 o 2 6 1 219.64 228.09 2.93 o 3 6 1 50.01 47.77 1.27 o 4 6 1 19.82 18.62 0.58 o 5 6 1 7.92 9.27 0.39 o -5 7 1 10.73 10.79 0.36 o -4 7 1 0.90 0.91 0.24 o -3 7 1 59.70 65.06 1.63 o -2 7 1 176.63 186.07 2.75 o -1 7 1 8.66 7.75 0.38 o 0 7 1 1.58 2.36 0.20 o 1 7 1 17.54 16.65 0.52 o 2 7 1 94.30 96.89 2.01 o 3 7 1 168.52 180.62 2.67 o 4 7 1 29.51 30.18 0.89 o 5 7 1 8.37 9.30 0.33 o -4 8 1 7.92 10.21 0.34 o -3 8 1 21.44 23.48 0.72 o -2 8 1 4.06 4.10 0.33 o -1 8 1 49.84 52.55 1.48 o 0 8 1 8.46 9.11 0.31 o 1 8 1 15.23 13.97 0.51 o 2 8 1 18.81 19.76 0.60 o 3 8 1 48.04 46.09 1.25 o 4 8 1 16.31 16.70 0.49 o -3 9 1 7.83 7.24 0.31 o -2 9 1 2.89 3.65 0.28 o -1 9 1 14.32 15.97 0.49 o 0 9 1 0.40 0.65 0.14 o 1 9 1 1.48 1.00 0.24 o 2 9 1 1.62 2.17 0.24 o 3 9 1 0.30 0.88 0.20 o 0 10 1 4.14 3.50 0.38 o -7 0 2 5.72 4.01 0.31 o -6 0 2 43.74 42.65 1.24 o -5 0 2 3.41 4.08 0.42 o -4 0 2 0.11 0.10 0.52 o -3 0 2 81.98 80.90 1.38 o -2 0 2 564.02 549.81 2.71 o -1 0 2 204.09 188.16 1.17 o 0 0 2 255.10 219.84 4.99 o 1 0 2 2022.32 1762.61 16.53 o 2 0 2 1433.52 1385.45 4.62 o 3 0 2 18.80 20.29 0.61 o 4 0 2 29.82 31.46 0.90 o 5 0 2 10.03 9.21 0.51 o 6 0 2 53.08 54.42 1.52 o -7 1 2 26.02 22.06 0.61 o -6 1 2 24.27 24.07 0.69 o -5 1 2 132.82 129.33 2.33 o -4 1 2 27.09 25.29 0.76 o -3 1 2 246.20 266.38 2.31 o -2 1 2 10.60 10.55 0.33 o -1 1 2 76.82 64.13 0.70 o 0 1 2 483.81 426.80 2.16 o 1 1 2 969.97 999.60 2.90 o 2 1 2 4.10 5.98 0.19 o 3 1 2 9.54 13.33 0.41 o 4 1 2 103.33 106.58 1.91 o 5 1 2 82.18 76.33 1.85 o 6 1 2 47.86 43.78 1.27 o -6 2 2 18.30 19.80 0.61 o -5 2 2 170.44 178.40 2.71 o -4 2 2 32.80 36.99 1.04 o -3 2 2 164.26 163.37 1.91 o -2 2 2 158.98 164.19 1.55 o -1 2 2 947.08 928.19 3.11 o 0 2 2 44.34 43.70 0.44 o 1 2 2 2407.77 2511.08 22.24 o 2 2 2 71.78 80.94 1.13 o 3 2 2 99.28 99.36 1.54 o 4 2 2 127.33 128.59 2.13 o 5 2 2 36.03 37.97 1.16 o 6 2 2 4.91 4.33 0.33 o -6 3 2 12.12 11.57 0.44 o -5 3 2 43.03 40.21 1.20 o -4 3 2 68.83 70.52 1.66 o -3 3 2 162.71 182.99 2.18 o -2 3 2 297.27 312.17 2.40 o -1 3 2 582.33 568.34 2.84 o 0 3 2 374.46 357.53 1.51 o 1 3 2 605.93 609.70 2.99 o 2 3 2 465.56 489.47 3.09 o 3 3 2 101.52 98.19 1.66 o 4 3 2 127.39 136.49 2.27 o 5 3 2 19.38 19.76 0.63 o 6 3 2 26.84 28.18 0.84 o -6 4 2 10.07 10.32 0.41 o -5 4 2 28.00 27.24 0.87 o -4 4 2 37.25 34.02 0.99 o -3 4 2 17.18 16.06 0.49 o -2 4 2 116.58 122.63 1.71 o -1 4 2 84.31 80.55 1.27 o 0 4 2 9.51 9.33 0.19 o 1 4 2 241.71 260.97 2.28 o 2 4 2 466.93 485.67 3.48 o 3 4 2 194.24 206.61 2.60 o 4 4 2 118.99 110.57 2.12 o 5 4 2 3.43 3.30 0.34 o 6 4 2 0.59 0.36 0.37 o -6 5 2 8.92 10.24 0.37 o -5 5 2 18.81 20.08 0.62 o -4 5 2 0.62 0.94 0.30 o -3 5 2 99.09 106.12 1.99 o -2 5 2 31.97 29.64 0.87 o -1 5 2 117.43 114.87 1.76 o 0 5 2 333.91 328.80 2.03 o 1 5 2 39.55 39.27 1.07 o 2 5 2 27.52 27.46 0.77 o 3 5 2 167.03 172.37 2.57 o 4 5 2 50.91 50.79 1.48 o 5 5 2 1.87 2.42 0.29 o -5 6 2 20.94 19.41 0.62 o -4 6 2 22.13 21.99 0.66 o -3 6 2 10.41 8.86 0.44 o -2 6 2 52.98 53.05 1.45 o -1 6 2 16.14 20.61 0.62 o 0 6 2 8.13 6.63 0.24 o 1 6 2 57.26 58.00 1.44 o 2 6 2 207.50 196.88 2.75 o 3 6 2 132.21 127.48 2.32 o 4 6 2 20.06 22.69 0.69 o 5 6 2 22.97 24.73 0.73 o -5 7 2 16.93 16.42 0.52 o -4 7 2 14.01 15.33 0.48 o -3 7 2 34.58 37.89 1.12 o -2 7 2 22.03 22.79 0.70 o -1 7 2 14.51 15.28 0.51 o 0 7 2 4.62 4.24 0.23 o 1 7 2 6.82 5.03 0.36 o 2 7 2 58.33 60.13 1.61 o 3 7 2 10.13 7.87 0.42 o 4 7 2 8.01 7.60 0.38 o -4 8 2 14.01 14.22 0.46 o -3 8 2 0.79 0.71 0.26 o -2 8 2 7.78 7.50 0.40 o -1 8 2 12.78 12.36 0.50 o 0 8 2 8.62 9.19 0.31 o 1 8 2 3.36 3.22 0.33 o 2 8 2 2.69 2.74 0.28 o 3 8 2 4.15 5.74 0.33 o 4 8 2 10.07 9.88 0.34 o -3 9 2 1.29 1.43 0.21 o -2 9 2 2.68 3.16 0.28 o -1 9 2 24.31 27.06 0.81 o 0 9 2 7.81 7.49 0.40 o 1 9 2 4.28 6.13 0.34 o 2 9 2 2.96 3.14 0.26 o -7 0 3 3.35 3.47 0.29 o -6 0 3 72.10 66.01 1.72 o -5 0 3 26.91 26.50 0.81 o -4 0 3 116.91 111.80 2.01 o -3 0 3 0.07 0.08 0.20 o -2 0 3 1414.69 1376.36 4.57 o -1 0 3 403.84 379.88 1.84 o 0 0 3 1948.70 1804.44 36.33 o 1 0 3 89.56 88.08 0.94 o 2 0 3 388.34 400.84 2.54 o 3 0 3 19.98 22.49 0.72 o 4 0 3 0.54 1.25 0.31 o 5 0 3 3.44 4.42 0.40 o 6 0 3 6.60 6.72 0.43 o -7 1 3 18.95 19.72 0.57 o -6 1 3 28.77 25.35 0.77 o -5 1 3 89.02 87.12 1.96 o -4 1 3 6.20 6.09 0.38 o -3 1 3 941.98 1076.46 4.82 o -2 1 3 1307.04 1392.30 4.45 o -1 1 3 1048.63 1036.15 3.10 o 0 1 3 1412.33 1282.79 16.43 o 1 1 3 574.40 539.96 2.30 o 2 1 3 27.74 21.73 0.60 o 3 1 3 87.92 91.51 1.48 o 4 1 3 53.59 56.09 1.43 o 5 1 3 144.50 140.24 2.46 o 6 1 3 99.51 83.51 1.70 o -6 2 3 28.88 30.16 0.88 o -5 2 3 58.81 59.70 1.64 o -4 2 3 2.20 1.42 0.31 o -3 2 3 182.17 194.17 2.12 o -2 2 3 331.51 333.93 2.28 o -1 2 3 1.80 2.56 0.14 o 0 2 3 898.81 825.71 2.09 o 1 2 3 842.25 833.52 3.21 o 2 2 3 114.00 103.11 1.33 o 3 2 3 28.09 29.50 0.79 o 4 2 3 102.47 108.35 2.00 o 5 2 3 4.58 5.41 0.43 o 6 2 3 45.95 42.75 1.18 o -6 3 3 4.02 3.77 0.35 o -5 3 3 48.38 55.21 1.55 o -4 3 3 78.89 72.00 1.67 o -3 3 3 97.51 97.07 1.63 o -2 3 3 259.97 283.26 2.35 o -1 3 3 242.20 217.10 1.82 o 0 3 3 12.28 14.35 0.29 o 1 3 3 246.23 232.21 1.91 o 2 3 3 22.62 23.55 0.65 o 3 3 3 51.45 52.68 1.27 o 4 3 3 143.73 134.15 2.29 o 5 3 3 10.23 9.45 0.47 o 6 3 3 17.32 16.29 0.49 o -6 4 3 0.98 0.85 0.26 o -5 4 3 43.05 44.78 1.22 o -4 4 3 75.20 74.46 1.77 o -3 4 3 33.89 35.84 0.97 o -2 4 3 104.32 104.08 1.62 o -1 4 3 690.18 692.29 3.80 o 0 4 3 36.79 34.15 0.75 o 1 4 3 218.61 223.33 2.18 o 2 4 3 391.55 404.14 3.26 o 3 4 3 46.69 47.15 1.31 o 4 4 3 24.16 24.88 0.78 o 5 4 3 46.01 44.34 1.17 o 6 4 3 85.66 84.47 1.36 o -6 5 3 7.14 6.78 0.33 o -5 5 3 12.66 16.16 0.53 o -4 5 3 0.59 0.19 0.46 o -3 5 3 0.18 0.89 0.28 o -2 5 3 35.74 39.48 1.17 o -1 5 3 18.20 19.27 0.56 o 0 5 3 31.93 31.10 0.58 o 1 5 3 7.01 7.37 0.31 o 2 5 3 222.42 217.82 2.67 o 3 5 3 22.74 20.07 0.60 o 4 5 3 0.54 1.32 0.28 o 5 5 3 28.01 26.47 0.76 o -5 6 3 13.17 14.29 0.46 o -4 6 3 5.71 4.86 0.37 o -3 6 3 132.28 130.90 2.34 o -2 6 3 5.83 5.70 0.35 o -1 6 3 8.99 10.79 0.40 o 0 6 3 91.50 87.97 1.23 o 1 6 3 15.19 18.01 0.56 o 2 6 3 98.77 93.54 1.94 o 3 6 3 10.58 11.11 0.49 o 4 6 3 3.62 3.50 0.34 o 5 6 3 12.34 15.93 0.44 o -5 7 3 2.10 2.59 0.23 o -4 7 3 6.90 6.33 0.38 o -3 7 3 61.70 60.72 1.66 o -2 7 3 58.61 59.59 1.61 o -1 7 3 22.30 21.87 0.66 o 0 7 3 167.51 172.87 1.88 o 1 7 3 28.27 28.06 0.88 o 2 7 3 7.72 8.94 0.45 o 3 7 3 34.10 34.26 1.02 o 4 7 3 15.74 14.78 0.46 o -4 8 3 21.99 24.94 0.73 o -3 8 3 24.16 23.20 0.68 o -2 8 3 49.73 49.78 1.42 o -1 8 3 12.11 13.98 0.50 o 0 8 3 28.35 24.66 0.76 o 1 8 3 5.33 6.68 0.38 o 2 8 3 6.05 5.94 0.35 o 3 8 3 49.24 51.58 1.23 o -3 9 3 7.71 9.60 0.33 o -2 9 3 44.65 45.54 1.08 o -1 9 3 52.46 51.71 1.25 o 0 9 3 15.89 16.38 0.35 o 1 9 3 1.50 1.95 0.25 o 2 9 3 11.64 13.23 0.39 o -7 0 4 17.16 16.53 0.51 o -6 0 4 14.75 12.76 0.55 o -5 0 4 110.94 113.36 2.33 o -4 0 4 221.57 235.22 2.90 o -3 0 4 10.96 13.65 0.41 o -2 0 4 1515.77 1500.94 5.05 o -1 0 4 91.27 93.74 1.02 o 0 0 4 593.54 593.08 7.68 o 1 0 4 2.10 1.44 0.14 o 2 0 4 139.39 151.58 1.66 o 3 0 4 931.92 1001.61 5.30 o 4 0 4 34.19 39.22 1.14 o 5 0 4 217.99 216.22 3.18 o 6 0 4 60.02 64.11 1.51 o -7 1 4 7.61 7.68 0.35 o -6 1 4 49.11 49.16 1.44 o -5 1 4 91.19 86.72 1.98 o -4 1 4 109.67 111.64 1.97 o -3 1 4 381.03 405.47 3.05 o -2 1 4 76.38 79.10 1.11 o -1 1 4 246.62 245.00 1.62 o 0 1 4 2257.48 2030.19 35.67 o 1 1 4 943.42 870.57 3.25 o 2 1 4 1719.34 1697.55 5.56 o 3 1 4 110.35 108.27 1.68 o 4 1 4 16.04 16.94 0.52 o 5 1 4 87.54 74.45 1.82 o 6 1 4 6.77 6.29 0.39 o -6 2 4 40.65 40.48 1.09 o -5 2 4 23.62 18.05 0.77 o -4 2 4 286.88 285.91 3.17 o -3 2 4 173.77 175.04 2.08 o -2 2 4 320.05 319.04 2.34 o -1 2 4 46.41 44.10 0.78 o 0 2 4 1886.62 1922.01 31.27 o 1 2 4 2477.88 2503.78 25.32 o 2 2 4 212.02 238.61 2.13 o 3 2 4 33.28 34.71 1.04 o 4 2 4 9.23 9.13 0.43 o 5 2 4 186.91 175.94 2.71 o 6 2 4 13.44 12.33 0.46 o -6 3 4 5.10 6.64 0.39 o -5 3 4 14.82 15.95 0.60 o -4 3 4 70.41 70.17 1.68 o -3 3 4 294.77 295.88 2.90 o -2 3 4 80.93 88.63 1.36 o -1 3 4 520.56 483.16 2.86 o 0 3 4 307.96 317.04 1.57 o 1 3 4 185.94 192.29 1.85 o 2 3 4 53.53 60.37 1.20 o 3 3 4 19.47 18.70 0.56 o 4 3 4 229.85 229.35 3.03 o 5 3 4 20.45 19.97 0.59 o 6 3 4 47.99 44.86 1.10 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