#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235021.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_2235021_Fobs loop_ _publ_author_name 'Sun, Su-Wen' _publ_section_title ; 1,4-Dimethylpiperazine-1,4-diium dibromide dihydrate ; _journal_coeditor_code HB6759 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1703 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.540 _cell_angle_beta 86.620 _cell_angle_gamma 85.540 _cell_length_a 6.2975 _cell_length_b 7.0180 _cell_length_c 7.2143 _exptl_crystal_F_000 156.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file hb6759Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.85 _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, -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 0 117.12 149.38 3.28 o 2 0 0 37.88 52.37 1.85 o 3 0 0 336.62 379.89 32.05 o 4 0 0 930.12 1093.15 91.99 o 5 0 0 593.78 640.51 31.07 o 6 0 0 32.46 30.93 3.48 o 7 0 0 45.37 42.38 8.10 o 8 0 0 60.35 60.65 21.26 o -8 1 0 0.51 -4.86 9.65 o -7 1 0 115.10 140.96 20.11 o -6 1 0 236.13 269.19 53.81 o -5 1 0 325.28 288.80 33.30 o -4 1 0 8.13 19.17 1.63 o -3 1 0 391.64 442.07 15.86 o -2 1 0 2987.86 3358.97 109.92 o -1 1 0 2628.57 2901.85 98.47 o 0 1 0 3.63 14.35 1.87 o 1 1 0 5.19 21.94 1.57 o 2 1 0 5134.46 4697.04 139.37 o 3 1 0 1047.86 1157.31 36.11 o 4 1 0 183.06 230.75 24.11 o 5 1 0 38.87 51.40 5.66 o 6 1 0 248.34 299.97 18.28 o 7 1 0 193.33 171.54 15.63 o 8 1 0 21.56 56.07 19.14 o -7 2 0 33.46 44.37 9.54 o -6 2 0 51.80 41.97 8.63 o -5 2 0 184.92 178.17 17.32 o -4 2 0 740.20 808.83 77.42 o -3 2 0 1215.96 1335.94 72.46 o -2 2 0 22.67 22.03 2.68 o -1 2 0 39.15 76.35 7.18 o 0 2 0 1894.28 1931.64 102.42 o 1 2 0 5162.78 4429.06 75.25 o 2 2 0 471.73 525.73 21.81 o 3 2 0 161.82 134.32 4.79 o 4 2 0 573.00 587.06 59.97 o 5 2 0 434.07 464.69 29.32 o 6 2 0 233.85 245.49 25.49 o 7 2 0 0.26 -3.75 3.75 o 8 2 0 35.34 40.77 16.70 o -7 3 0 12.82 12.48 11.73 o -6 3 0 191.78 199.38 25.27 o -5 3 0 133.00 140.59 16.83 o -4 3 0 207.40 252.59 21.99 o -3 3 0 89.63 79.11 8.23 o -2 3 0 654.81 610.61 32.19 o -1 3 0 1797.46 1806.91 59.56 o 0 3 0 420.49 428.51 12.62 o 1 3 0 101.71 144.25 8.86 o 2 3 0 909.93 995.88 89.72 o 3 3 0 1351.27 1470.35 91.76 o 4 3 0 530.71 612.02 53.60 o 5 3 0 1.67 21.63 6.63 o 6 3 0 72.25 78.29 11.67 o 7 3 0 112.39 110.38 14.97 o -6 4 0 32.09 28.91 8.63 o -5 4 0 4.50 2.35 4.19 o -4 4 0 228.27 236.00 23.15 o -3 4 0 535.84 533.88 40.28 o -2 4 0 475.75 451.10 14.49 o -1 4 0 5.40 4.90 2.16 o 0 4 0 332.69 292.08 10.71 o 1 4 0 768.61 770.15 28.35 o 2 4 0 866.58 966.98 65.49 o 3 4 0 245.27 251.69 26.09 o 4 4 0 358.62 398.29 33.94 o 5 4 0 193.98 196.82 20.60 o 6 4 0 169.84 178.21 21.62 o 7 4 0 33.06 32.55 8.55 o -6 5 0 44.17 48.18 11.74 o -5 5 0 84.08 79.69 13.75 o -4 5 0 93.50 80.16 15.06 o -3 5 0 27.31 26.09 6.30 o -2 5 0 87.58 76.22 9.14 o -1 5 0 555.44 529.62 64.96 o 0 5 0 424.34 443.74 20.59 o 1 5 0 135.06 135.95 6.50 o 2 5 0 47.11 42.46 6.76 o 3 5 0 318.99 308.63 26.53 o 4 5 0 297.41 330.80 33.10 o 5 5 0 197.19 216.13 25.93 o 6 5 0 27.96 57.39 19.34 o -5 6 0 11.85 11.08 6.00 o -4 6 0 9.25 20.67 6.83 o -3 6 0 88.52 86.43 12.58 o -2 6 0 241.58 218.71 22.33 o -1 6 0 77.52 84.21 19.91 o 0 6 0 9.78 10.43 5.43 o 1 6 0 280.23 272.41 14.30 o 2 6 0 139.92 145.12 36.17 o 3 6 0 255.31 282.38 48.65 o 4 6 0 2.56 10.85 14.20 o 5 6 0 112.90 142.03 21.90 o 6 6 0 56.15 65.22 13.26 o -4 7 0 45.21 50.04 11.20 o -3 7 0 24.09 22.69 7.12 o -2 7 0 1.21 2.19 8.07 o -1 7 0 30.93 27.18 14.30 o 0 7 0 190.15 177.15 11.34 o 1 7 0 89.63 96.08 12.31 o 2 7 0 11.88 6.59 4.77 o 3 7 0 81.11 67.12 12.46 o 4 7 0 37.97 44.61 11.63 o 5 7 0 88.39 114.05 20.88 o -2 8 0 40.80 64.85 15.64 o -1 8 0 56.39 64.12 32.55 o 0 8 0 3.11 7.77 12.49 o 1 8 0 12.35 13.03 6.33 o 2 8 0 66.22 57.07 11.28 o 3 8 0 30.81 35.15 10.47 o -2 -8 1 0.85 10.48 6.70 o -1 -8 1 25.60 57.15 27.91 o 1 -8 1 27.49 22.47 22.06 o -4 -7 1 4.30 11.71 8.26 o -3 -7 1 52.87 61.07 12.76 o -2 -7 1 131.40 155.05 20.63 o -1 -7 1 91.71 111.69 15.77 o 0 -7 1 0.15 1.10 3.09 o 1 -7 1 3.87 3.65 11.94 o 2 -7 1 59.69 50.92 10.01 o 3 -7 1 91.56 101.60 36.67 o -5 -6 1 23.53 35.29 10.32 o -4 -6 1 150.34 159.61 24.30 o -3 -6 1 146.04 156.58 21.29 o -2 -6 1 67.33 66.08 10.11 o -1 -6 1 57.24 70.45 27.38 o 0 -6 1 145.90 141.48 13.81 o 1 -6 1 314.23 288.69 43.26 o 2 -6 1 12.21 22.56 11.82 o 3 -6 1 1.65 -2.51 4.95 o 4 -6 1 14.19 10.48 5.95 o 5 -6 1 71.04 55.53 15.24 o -6 -5 1 150.63 171.06 75.91 o -5 -5 1 101.74 105.59 15.82 o -4 -5 1 48.22 54.21 15.41 o -3 -5 1 1.98 3.65 4.34 o -2 -5 1 396.72 342.75 26.24 o -1 -5 1 578.89 507.92 66.14 o 0 -5 1 242.44 230.59 11.87 o 1 -5 1 25.98 22.74 3.97 o 2 -5 1 42.85 41.56 6.76 o 3 -5 1 330.85 326.46 38.75 o 4 -5 1 92.69 101.03 15.87 o 5 -5 1 0.25 -1.69 5.79 o 6 -5 1 9.98 6.50 6.94 o -7 -4 1 102.24 105.11 16.18 o -6 -4 1 48.46 47.69 18.60 o -5 -4 1 4.98 7.42 4.66 o -4 -4 1 458.66 427.87 41.60 o -3 -4 1 465.29 423.37 31.67 o -2 -4 1 373.75 332.55 41.05 o -1 -4 1 112.41 99.40 13.19 o 0 -4 1 437.71 410.75 61.60 o 1 -4 1 818.46 775.06 35.81 o 2 -4 1 512.75 457.35 17.10 o 3 -4 1 7.42 13.52 4.35 o 4 -4 1 20.84 22.18 6.00 o 5 -4 1 119.24 118.84 16.51 o 6 -4 1 60.12 63.04 14.96 o -7 -3 1 7.60 5.79 5.10 o -6 -3 1 81.67 102.09 21.80 o -5 -3 1 757.29 835.05 262.06 o -4 -3 1 148.73 151.72 13.73 o -3 -3 1 131.57 116.34 10.85 o -2 -3 1 199.22 252.52 16.92 o -1 -3 1 1243.77 1166.17 42.30 o 0 -3 1 1626.86 1554.97 141.48 o 1 -3 1 331.94 280.66 11.00 o 2 -3 1 157.20 186.32 13.05 o 3 -3 1 493.24 523.07 36.32 o 4 -3 1 338.71 356.97 29.60 o 5 -3 1 147.31 150.67 18.41 o 6 -3 1 1.64 -5.70 5.70 o 7 -3 1 53.96 52.20 12.43 o -7 -2 1 161.70 158.96 18.55 o -6 -2 1 170.28 168.10 25.52 o -5 -2 1 133.32 117.77 10.00 o -4 -2 1 36.78 46.14 10.98 o -3 -2 1 2261.41 1972.88 65.92 o -2 -2 1 608.17 616.07 52.71 o -1 -2 1 760.34 759.92 44.33 o 0 -2 1 37.35 70.31 18.21 o 1 -2 1 1383.56 1471.96 44.98 o 2 -2 1 2201.39 2078.88 58.38 o 3 -2 1 449.27 418.96 36.19 o 4 -2 1 8.78 9.76 3.58 o 5 -2 1 262.90 239.78 21.20 o 6 -2 1 94.83 127.78 17.79 o 7 -2 1 82.50 95.61 17.04 o -8 -1 1 71.27 88.43 26.03 o -7 -1 1 19.71 15.54 6.01 o -6 -1 1 1.02 19.64 3.92 o -5 -1 1 466.54 436.13 18.99 o -4 -1 1 1216.67 1166.81 45.05 o -3 -1 1 557.30 582.54 86.05 o -2 -1 1 0.15 27.43 4.33 o -1 -1 1 1687.44 1814.71 50.81 o 0 -1 1 1914.50 2015.40 62.11 o 1 -1 1 3050.51 3016.71 95.50 o 2 -1 1 238.64 232.61 6.07 o 3 -1 1 640.76 645.73 30.79 o 4 -1 1 927.46 1030.30 41.27 o 5 -1 1 235.80 296.28 24.80 o 6 -1 1 144.61 175.80 19.45 o 7 -1 1 51.59 56.29 14.04 o -8 0 1 1.58 6.20 9.83 o -7 0 1 73.38 78.79 16.17 o -6 0 1 343.82 370.02 20.27 o -5 0 1 214.64 219.91 35.27 o -4 0 1 152.82 147.31 10.96 o -3 0 1 678.13 718.10 23.80 o -2 0 1 3578.51 3588.33 116.73 o -1 0 1 2776.35 2386.28 127.44 o 1 0 1 107.97 107.64 2.63 o 2 0 1 1505.53 2193.33 60.33 o 3 0 1 2147.51 2114.72 70.93 o 4 0 1 353.45 358.75 13.34 o 5 0 1 47.90 49.73 3.65 o 6 0 1 293.61 305.06 16.80 o 7 0 1 64.84 73.23 11.36 o 8 0 1 67.32 112.31 35.29 o -7 1 1 99.10 130.94 37.92 o -6 1 1 11.99 15.04 5.33 o -5 1 1 70.46 66.35 5.49 o -4 1 1 762.80 821.09 32.19 o -3 1 1 1577.07 1832.02 65.08 o -2 1 1 810.79 762.60 19.58 o -1 1 1 1757.26 1114.03 94.88 o 0 1 1 576.78 603.69 10.98 o 1 1 1 4517.16 4509.49 144.14 o 2 1 1 1002.74 1099.43 36.13 o 3 1 1 13.77 12.39 2.30 o 4 1 1 805.50 869.90 33.82 o 5 1 1 650.13 660.92 58.52 o 6 1 1 180.37 178.43 26.24 o 7 1 1 13.42 15.60 4.29 o 8 1 1 45.04 43.96 16.19 o -7 2 1 9.28 9.63 5.74 o -6 2 1 185.79 221.24 23.95 o -5 2 1 354.77 429.03 32.56 o -4 2 1 232.73 204.99 12.53 o -3 2 1 30.59 34.24 1.89 o -2 2 1 405.99 357.32 10.82 o -1 2 1 4478.14 3789.00 111.48 o 0 2 1 3317.65 2828.71 76.84 o 1 2 1 1445.63 1374.05 33.58 o 2 2 1 99.97 245.55 10.74 o 3 2 1 1274.95 1808.52 238.67 o 4 2 1 996.32 1006.59 69.87 o 5 2 1 92.60 83.48 5.43 o 6 2 1 138.28 143.32 9.81 o 7 2 1 147.42 148.60 35.60 o 8 2 1 52.96 51.48 18.48 o -7 3 1 70.51 66.70 14.33 o -6 3 1 50.51 77.08 12.61 o -5 3 1 0.76 3.14 3.62 o -4 3 1 244.65 251.46 18.71 o -3 3 1 453.65 461.89 27.06 o -2 3 1 1980.51 1952.22 88.62 o -1 3 1 3.76 14.84 2.69 o 0 3 1 425.06 397.77 16.28 o 1 3 1 1586.75 1464.44 90.86 o 2 3 1 1969.21 1879.90 52.70 o 3 3 1 40.49 202.21 13.69 o 4 3 1 19.95 13.71 2.19 o 5 3 1 445.85 453.08 41.65 o 6 3 1 300.67 303.39 24.70 o 7 3 1 51.20 54.90 9.01 o -7 4 1 3.29 0.18 4.65 o -6 4 1 16.81 22.38 8.59 o -5 4 1 225.53 213.65 20.34 o -4 4 1 250.76 250.80 23.18 o -3 4 1 43.60 49.23 6.68 o -2 4 1 231.57 208.88 14.36 o -1 4 1 180.94 146.87 21.11 o 0 4 1 2433.00 2055.28 77.14 o 1 4 1 284.93 276.05 26.46 o 2 4 1 213.09 229.78 7.15 o 3 4 1 364.95 424.97 29.14 o 4 4 1 487.54 565.13 41.52 o 5 4 1 236.45 261.90 44.69 o 6 4 1 3.56 8.68 4.51 o 7 4 1 74.44 71.59 14.70 o -6 5 1 33.66 30.26 9.33 o -5 5 1 14.05 11.86 6.34 o -4 5 1 7.02 10.36 8.37 o -3 5 1 178.79 166.06 14.70 o -2 5 1 392.02 355.25 24.26 o -1 5 1 356.57 331.47 26.18 o 0 5 1 17.87 17.82 2.08 o 1 5 1 212.02 176.42 11.94 o 2 5 1 954.53 872.62 56.54 o 3 5 1 261.99 253.99 20.60 o 4 5 1 4.84 0.33 8.10 o 5 5 1 73.61 77.84 12.27 o 6 5 1 125.45 161.98 41.63 o 7 5 1 90.36 100.14 15.87 o -5 6 1 35.14 41.21 10.39 o -4 6 1 109.15 93.59 14.27 o -3 6 1 85.56 82.22 9.98 o -2 6 1 0.28 0.25 2.42 o -1 6 1 99.72 102.91 7.98 o 0 6 1 253.05 211.00 10.33 o 1 6 1 364.22 323.04 14.51 o 2 6 1 46.95 40.34 7.55 o 3 6 1 84.25 81.66 10.40 o 4 6 1 265.41 263.97 27.03 o 5 6 1 64.37 61.90 11.75 o 6 6 1 42.02 71.22 16.32 o -4 7 1 4.61 16.33 8.49 o -3 7 1 15.54 22.50 9.86 o -2 7 1 93.43 136.46 22.30 o -1 7 1 131.32 172.69 21.25 o 0 7 1 20.87 28.61 5.25 o 1 7 1 6.58 2.60 5.03 o 2 7 1 174.66 167.00 24.85 o 3 7 1 129.63 127.75 16.01 o 4 7 1 51.16 51.02 11.63 o 5 7 1 0.95 3.69 5.38 o -3 8 1 26.24 43.88 14.36 o -2 8 1 15.58 31.87 10.52 o -1 8 1 3.83 6.18 8.65 o 0 8 1 46.04 36.40 16.74 o 1 8 1 77.84 79.72 11.47 o 2 8 1 24.29 32.65 7.41 o 3 8 1 15.42 23.09 12.52 o 4 8 1 63.91 81.21 16.56 o -3 -7 2 56.81 70.18 16.36 o -2 -7 2 8.49 10.55 6.58 o -1 -7 2 0.14 0.15 3.62 o 0 -7 2 75.52 67.97 27.10 o 1 -7 2 64.40 105.93 41.10 o 2 -7 2 28.53 23.42 10.47 o 3 -7 2 3.53 6.83 6.94 o -5 -6 2 87.35 78.02 15.73 o -4 -6 2 43.44 68.65 16.14 o -3 -6 2 4.91 10.87 6.64 o -2 -6 2 97.56 93.10 15.02 o -1 -6 2 164.72 163.88 80.57 o 0 -6 2 121.96 122.81 9.92 o 1 -6 2 0.11 -0.65 9.21 o 2 -6 2 46.48 58.54 22.20 o 3 -6 2 44.32 38.89 11.25 o 4 -6 2 79.87 89.98 16.76 o -6 -5 2 57.63 58.93 20.18 o -5 -5 2 1.66 2.70 4.78 o -4 -5 2 85.30 68.67 10.98 o -3 -5 2 371.47 384.89 39.99 o -2 -5 2 186.13 197.60 19.74 o -1 -5 2 13.25 17.33 3.69 o 0 -5 2 95.09 89.06 11.74 o 1 -5 2 150.30 163.65 22.78 o 2 -5 2 395.75 390.74 37.87 o 3 -5 2 19.13 21.93 7.25 o 4 -5 2 41.36 39.32 10.42 o 5 -5 2 11.31 25.95 9.02 o -6 -4 2 50.50 53.13 25.41 o -5 -4 2 158.88 136.41 16.37 o -4 -4 2 329.16 292.02 29.41 o -3 -4 2 73.61 72.70 10.04 o -2 -4 2 113.54 114.08 13.32 o -1 -4 2 577.78 607.64 39.61 o 0 -4 2 456.73 454.67 24.08 o 1 -4 2 331.63 377.11 77.34 o 2 -4 2 118.84 111.74 6.17 o 3 -4 2 54.84 69.75 11.56 o 4 -4 2 255.38 257.79 40.48 o 5 -4 2 91.73 80.85 14.47 o 6 -4 2 3.08 -0.61 4.86 o -7 -3 2 96.12 102.60 16.45 o -6 -3 2 143.56 123.42 14.69 o -5 -3 2 30.38 37.14 15.82 o -4 -3 2 0.57 2.74 8.27 o -3 -3 2 460.60 440.68 33.46 o -2 -3 2 1438.22 1234.85 103.12 o -1 -3 2 420.38 469.80 23.48 o 0 -3 2 60.52 82.09 12.33 o 1 -3 2 406.13 399.06 27.01 o 2 -3 2 368.91 348.92 18.53 o 3 -3 2 913.32 875.59 62.65 o 4 -3 2 9.36 18.50 5.89 o 5 -3 2 51.30 41.73 10.56 o 6 -3 2 78.61 65.50 13.24 o 7 -3 2 39.89 41.67 11.74 o -7 -2 2 42.48 51.22 10.65 o -6 -2 2 3.19 2.78 3.84 o -5 -2 2 177.23 134.31 13.10 o -4 -2 2 904.20 721.62 43.19 o -3 -2 2 268.94 257.21 8.42 o -2 -2 2 136.52 131.56 6.37 o -1 -2 2 666.11 768.85 34.23 o 0 -2 2 1850.83 1903.87 89.52 o 1 -2 2 1280.58 977.13 101.28 o 2 -2 2 64.42 68.77 4.01 o 3 -2 2 204.98 214.06 15.87 o 4 -2 2 267.67 332.65 27.56 o 5 -2 2 390.26 364.56 33.92 o 6 -2 2 34.78 34.09 8.58 o 7 -2 2 4.17 12.96 7.56 o -7 -1 2 30.58 34.48 7.87 o -6 -1 2 403.00 389.71 32.32 o -5 -1 2 281.56 248.10 12.54 o -4 -1 2 3.69 4.65 1.48 o -3 -1 2 3.02 38.76 17.13 o -2 -1 2 2450.50 2196.42 78.97 o -1 -1 2 2472.26 2346.63 96.16 o 0 -1 2 608.98 626.15 31.41 o 1 -1 2 973.17 1046.97 48.20 o 2 -1 2 815.81 752.98 71.40 o 3 -1 2 960.42 1104.54 43.88 o 4 -1 2 328.96 297.92 11.30 o 5 -1 2 0.31 9.96 4.34 o 6 -1 2 177.85 172.79 19.10 o 7 -1 2 96.72 101.72 15.71 o -7 0 2 128.24 133.98 32.05 o -6 0 2 6.83 5.61 2.18 o -5 0 2 6.16 8.27 3.00 o -4 0 2 936.53 928.72 52.22 o -3 0 2 1585.30 1587.65 61.34 o -2 0 2 14.34 13.07 1.02 o -1 0 2 329.72 350.00 13.72 o 0 0 2 2218.55 2154.49 82.66 o 1 0 2 3997.73 4718.51 188.55 o 2 0 2 992.28 1140.38 92.34 o 3 0 2 12.04 35.43 3.97 o 4 0 2 266.45 326.37 19.12 o 5 0 2 592.21 612.84 28.37 o 6 0 2 138.66 141.79 23.76 o 7 0 2 35.30 30.33 7.54 o 8 0 2 26.28 19.14 10.50 o -7 1 2 3.95 8.97 14.97 o -6 1 2 83.01 89.30 7.70 o -5 1 2 854.60 930.30 49.31 o -4 1 2 118.24 131.73 13.25 o -3 1 2 1.02 1.53 1.32 o -2 1 2 497.00 409.58 21.68 o -1 1 2 2982.24 2811.71 87.88 o 0 1 2 2050.18 2206.80 88.16 o 1 1 2 420.41 559.94 23.60 o 2 1 2 1074.20 1102.70 36.55 o 3 1 2 1867.06 2357.40 105.40 o 4 1 2 489.99 616.96 40.11 o 5 1 2 99.07 104.22 6.56 o 6 1 2 6.98 24.04 4.95 o 7 1 2 254.98 259.25 26.63 o 8 1 2 31.89 29.75 13.29 o -7 2 2 91.91 107.83 18.13 o -6 2 2 102.41 116.79 28.47 o -5 2 2 0.19 -0.17 1.80 o -4 2 2 45.74 55.06 8.12 o -3 2 2 1871.36 1749.50 70.84 o -2 2 2 826.72 757.93 33.88 o -1 2 2 70.71 81.60 11.91 o 0 2 2 172.40 177.92 9.37 o 1 2 2 1450.55 1459.60 43.60 o 2 2 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