#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105192.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_2105192_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 389 _journal_page_last 400 _journal_volume 68 _journal_year 2012 _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 105.420 _cell_angle_gamma 90.000 _cell_length_a 12.1760 _cell_length_b 12.2440 _cell_length_c 16.1720 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file hw5021210K_III_2sup22.hkl _cod_data_source_block 210K_III_2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06107 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.54 _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 6087.02 5708.41 86.65 o 2 0 0 25157.96 25133.90 400.23 o 3 0 0 743.68 802.52 14.44 o 4 0 0 1287.98 1186.24 20.63 o 5 0 0 41525.82 44753.32 680.80 o 6 0 0 1515.83 1693.75 30.95 o 7 0 0 8889.62 9190.80 193.92 o 8 0 0 6634.72 6673.90 171.23 o 9 0 0 429.72 509.57 30.95 o 10 0 0 397.62 396.10 30.95 o 11 0 0 971.29 969.62 47.45 o 12 0 0 1496.54 1631.86 90.77 o 13 0 0 1022.28 1107.85 76.33 o 14 0 0 26.83 14.44 30.95 o 15 0 0 183.55 146.48 57.76 o 1 1 0 45878.86 44821.40 2178.56 o 2 1 0 1101.48 1180.11 14.59 o 3 1 0 9548.57 8842.46 105.39 o 4 1 0 16938.28 17228.20 188.57 o 5 1 0 1462.54 1381.76 15.85 o 6 1 0 12509.94 12845.92 138.79 o 7 1 0 2450.82 2380.70 38.17 o 8 1 0 126.63 117.88 8.75 o 9 1 0 741.73 763.65 28.88 o 10 1 0 232.62 204.00 18.19 o 11 1 0 2765.26 2911.82 84.58 o 12 1 0 1115.93 1226.26 44.94 o 13 1 0 195.33 195.18 25.50 o 14 1 0 178.78 154.24 31.34 o 15 1 0 4.65 5.36 31.65 o 0 2 0 12285.94 11550.31 219.37 o 1 2 0 1041.70 1086.30 14.59 o 2 2 0 2988.01 3170.86 40.77 o 3 2 0 9344.84 8666.08 99.85 o 4 2 0 716.94 813.75 12.34 o 5 2 0 18796.20 19125.14 204.93 o 6 2 0 75.49 55.05 8.25 o 7 2 0 4724.53 5011.77 67.91 o 8 2 0 3543.45 3795.47 52.67 o 9 2 0 1057.24 1098.72 29.88 o 10 2 0 2751.09 2896.86 65.92 o 11 2 0 0.77 9.28 21.66 o 12 2 0 824.66 788.13 37.01 o 13 2 0 339.02 369.46 29.07 o 14 2 0 21.64 -12.93 21.74 o 15 2 0 378.53 434.32 121.72 o 1 3 0 5002.77 5200.32 61.27 o 2 3 0 5181.34 5287.58 65.65 o 3 3 0 8861.42 9065.26 110.41 o 4 3 0 17796.49 17908.86 201.56 o 5 3 0 1324.09 1179.69 16.73 o 6 3 0 1030.64 974.50 15.85 o 7 3 0 810.88 842.24 24.76 o 8 3 0 1285.38 1405.27 41.26 o 9 3 0 3427.08 3657.24 54.90 o 10 3 0 605.24 567.07 22.30 o 11 3 0 2009.60 2163.96 57.61 o 12 3 0 45.01 42.93 18.30 o 13 3 0 2.40 22.69 21.88 o 14 3 0 300.20 354.86 61.89 o 0 4 0 44433.14 44610.25 964.91 o 1 4 0 2206.47 2263.24 27.60 o 2 4 0 12901.54 13065.26 152.40 o 3 4 0 8560.17 8467.78 96.94 o 4 4 0 828.29 749.79 12.34 o 5 4 0 9691.06 10297.43 120.18 o 6 4 0 826.20 813.02 14.59 o 7 4 0 3642.71 3784.68 55.43 o 8 4 0 3168.59 3328.51 51.77 o 9 4 0 80.31 69.21 9.02 o 10 4 0 2366.79 2678.95 64.61 o 11 4 0 93.73 83.76 18.70 o 12 4 0 126.51 108.38 25.50 o 13 4 0 84.51 96.49 30.53 o 14 4 0 11.34 5.38 34.04 o 1 5 0 12332.06 12140.32 139.84 o 2 5 0 10266.87 11653.76 134.93 o 3 5 0 8812.33 8953.62 103.57 o 4 5 0 6833.02 7240.61 85.11 o 5 5 0 8.24 4.13 4.38 o 6 5 0 4114.51 4158.19 53.23 o 7 5 0 21.08 24.19 6.44 o 8 5 0 39.62 13.32 12.38 o 9 5 0 1369.88 1420.86 38.17 o 10 5 0 276.75 210.15 16.73 o 11 5 0 1113.00 1268.64 50.81 o 12 5 0 11.09 8.25 23.66 o 13 5 0 32.21 -26.82 30.16 o 14 5 0 419.16 420.05 118.62 o 0 6 0 18157.85 18658.20 293.44 o 1 6 0 40.39 48.50 4.38 o 2 6 0 9684.40 10175.57 190.83 o 3 6 0 318.38 322.95 8.75 o 4 6 0 467.85 439.51 10.21 o 5 6 0 5145.48 5404.91 71.32 o 6 6 0 40.41 39.81 5.31 o 7 6 0 2418.59 2405.87 54.67 o 8 6 0 175.32 168.84 11.40 o 9 6 0 35.40 22.99 12.38 o 10 6 0 1522.98 1624.73 46.99 o 11 6 0 88.12 90.77 27.75 o 12 6 0 284.96 294.28 59.83 o 13 6 0 207.15 197.77 60.86 o 14 6 0 9.72 28.32 37.84 o 1 7 0 1946.65 1868.48 28.19 o 2 7 0 410.51 473.85 13.41 o 3 7 0 1061.61 1020.18 17.51 o 4 7 0 1212.95 1206.17 21.11 o 5 7 0 2.39 5.50 3.69 o 6 7 0 2742.72 2852.93 46.59 o 7 7 0 394.00 458.61 13.35 o 8 7 0 45.34 29.91 10.21 o 9 7 0 324.24 247.70 18.80 o 10 7 0 78.30 73.10 18.30 o 11 7 0 762.08 740.96 59.83 o 12 7 0 152.89 71.79 35.41 o 13 7 0 10.83 8.79 29.13 o 0 8 0 2943.74 3049.94 65.23 o 1 8 0 447.88 357.72 35.07 o 2 8 0 66.12 68.34 12.38 o 3 8 0 979.03 922.04 21.11 o 4 8 0 71.96 81.82 8.39 o 5 8 0 4316.39 4761.87 83.26 o 6 8 0 592.91 609.48 27.85 o 7 8 0 141.39 123.63 12.89 o 8 8 0 308.05 328.86 19.65 o 9 8 0 12.04 -3.73 15.27 o 10 8 0 533.84 521.07 30.22 o 11 8 0 33.68 46.69 21.30 o 12 8 0 25.64 -33.70 33.70 o 13 8 0 73.68 93.54 43.90 o 1 9 0 813.83 742.82 44.36 o 2 9 0 1358.69 1381.81 31.14 o 3 9 0 132.94 180.11 28.88 o 4 9 0 121.58 92.84 8.39 o 5 9 0 315.39 302.91 22.69 o 6 9 0 530.93 560.46 24.67 o 7 9 0 1079.27 1165.80 36.38 o 8 9 0 159.07 125.48 17.54 o 9 9 0 141.76 143.21 21.11 o 10 9 0 21.16 11.72 20.27 o 11 9 0 86.13 79.48 28.20 o 12 9 0 78.97 93.81 44.04 o 0 10 0 6559.05 6970.90 199.53 o 1 10 0 81.40 72.67 15.47 o 2 10 0 62.91 54.57 14.44 o 3 10 0 670.24 805.50 43.32 o 4 10 0 1.12 2.91 11.83 o 5 10 0 210.14 204.78 27.85 o 6 10 0 42.52 53.34 15.27 o 7 10 0 28.69 21.57 23.72 o 8 10 0 160.66 102.13 19.33 o 9 10 0 0.24 15.27 17.84 o 10 10 0 47.60 24.15 25.64 o 11 10 0 29.15 1.43 27.75 o 1 11 0 495.88 465.48 25.79 o 2 11 0 50.65 34.95 12.34 o 3 11 0 17.59 16.94 13.80 o 4 11 0 66.81 11.35 14.59 o 5 11 0 29.51 38.37 17.84 o 6 11 0 276.75 224.10 24.67 o 7 11 0 137.42 139.01 20.81 o 8 11 0 0.39 -8.18 21.30 o 9 11 0 10.11 -21.88 21.88 o 10 11 0 0.19 -13.85 24.76 o 11 11 0 42.82 9.64 54.67 o 0 12 0 6.47 3.70 21.11 o 1 12 0 26.31 44.11 15.27 o 2 12 0 3.02 -0.88 14.85 o 3 12 0 508.81 464.99 26.96 o 4 12 0 35.25 38.70 18.26 o 5 12 0 586.75 600.71 39.77 o 6 12 0 0.27 -6.19 23.58 o 7 12 0 0.85 -1.83 24.37 o 8 12 0 0.98 30.70 23.66 o 9 12 0 6.26 -12.91 31.34 o 10 12 0 37.79 61.43 53.35 o 1 13 0 21.70 17.50 22.49 o 2 13 0 154.86 118.58 28.62 o 3 13 0 21.47 10.71 18.30 o 4 13 0 197.99 171.84 27.10 o 5 13 0 2.22 10.65 22.32 o 6 13 0 55.05 2.66 25.92 o 7 13 0 0.18 -1.52 26.82 o 8 13 0 1.78 -3.79 32.01 o 0 14 0 2.83 175.36 68.08 o 1 14 0 8.15 53.64 49.51 o 2 14 0 1.30 -22.69 45.39 o 3 14 0 21.37 57.76 28.88 o 4 14 0 33.73 45.39 30.95 o 5 14 0 18.95 72.21 39.20 o 6 14 0 3.29 -22.69 28.88 o 7 14 0 1.92 2.06 35.07 o 1 15 0 11.55 18.57 49.51 o 2 15 0 1.58 -6.19 49.51 o 3 15 0 2.42 94.90 51.58 o 4 15 0 18.99 30.95 51.58 o 5 15 0 1.43 -33.01 43.32 o -15 1 1 0.55 27.51 59.83 o -14 1 1 42.23 31.95 25.25 o -13 1 1 2.80 -18.80 18.80 o -12 1 1 35.65 24.56 15.27 o -11 1 1 122.64 90.66 16.73 o -10 1 1 15.85 27.28 12.89 o -9 1 1 1063.06 1082.80 30.22 o -8 1 1 291.06 281.37 21.66 o -7 1 1 1219.42 1225.97 22.30 o -6 1 1 2.76 6.19 2.92 o -5 1 1 843.92 841.74 13.13 o -4 1 1 57.28 49.51 2.92 o -3 1 1 16.74 21.71 1.46 o -2 1 1 5.59 6.19 1.46 o -1 1 1 12.21 8.25 1.46 o 0 1 1 29.45 29.95 1.46 o 1 1 1 2.67 3.09 1.46 o 2 1 1 119.52 112.52 3.09 o 3 1 1 198.47 178.46 4.38 o 4 1 1 695.41 713.60 12.38 o 5 1 1 130.86 118.20 4.95 o 6 1 1 1932.09 1929.31 25.50 o 7 1 1 135.69 129.04 6.87 o 8 1 1 434.84 430.16 11.40 o 9 1 1 1.28 -5.80 5.80 o 10 1 1 8.04 21.40 10.61 o 11 1 1 30.62 17.22 30.95 o 12 1 1 17.30 2.14 20.27 o 13 1 1 37.85 20.44 24.04 o 14 1 1 0.58 -12.49 27.26 o -15 2 1 37.30 8.35 36.23 o -14 2 1 0.77 20.33 24.29 o -13 2 1 45.55 1.33 20.27 o -12 2 1 21.84 18.83 17.32 o -11 2 1 82.89 41.26 21.66 o -10 2 1 466.72 478.94 17.17 o -9 2 1 31.92 30.21 9.28 o -8 2 1 541.26 594.93 16.73 o -7 2 1 2.82 9.28 5.84 o -6 2 1 1385.30 1231.99 18.19 o -5 2 1 67.38 73.63 5.16 o -4 2 1 223.22 235.06 4.95 o -3 2 1 231.75 210.61 6.19 o -2 2 1 6.57 18.08 3.09 o -1 2 1 586.77 503.39 7.29 o 0 2 1 244.34 231.08 4.38 o 1 2 1 944.10 894.38 11.67 o 2 2 1 277.00 291.95 5.84 o 3 2 1 180.84 145.51 4.38 o 4 2 1 362.53 393.34 7.92 o 5 2 1 36.79 27.47 8.25 o 6 2 1 212.41 181.59 6.44 o 7 2 1 694.16 730.65 17.54 o 8 2 1 7.71 5.93 5.31 o 9 2 1 32.72 31.13 6.87 o 10 2 1 5.55 10.32 10.61 o 11 2 1 2.45 -10.90 15.27 o 12 2 1 174.66 133.16 28.88 o 13 2 1 2.48 0.66 18.19 o 14 2 1 23.05 -0.88 36.10 o -15 3 1 16.38 21.46 40.87 o -14 3 1 88.92 78.60 48.48 o -13 3 1 1.71 -21.88 21.88 o -12 3 1 1.97 -24.76 24.76 o -11 3 1 13.43 6.80 11.83 o -10 3 1 92.80 71.40 12.34 o -9 3 1 129.64 110.61 10.21 o -8 3 1 83.97 79.04 6.87 o -7 3 1 1068.56 1069.12 18.80 o -6 3 1 255.71 249.64 7.29 o -5 3 1 864.73 836.38 25.79 o -4 3 1 1354.73 1362.23 18.80 o -3 3 1 9.84 12.26 6.19 o -2 3 1 4479.87 4404.10 56.15 o -1 3 1 193.56 258.29 10.32 o 0 3 1 1894.94 1684.46 25.79 o 1 3 1 2530.87 2373.70 29.67 o 2 3 1 40.38 40.89 5.16 o 3 3 1 961.72 861.88 12.34 o 4 3 1 707.80 680.96 10.32 o 5 3 1 1.44 1.03 5.16 o 6 3 1 87.82 79.21 6.44 o 7 3 1 49.28 62.28 9.28 o 8 3 1 95.83 86.21 9.28 o 9 3 1 7.52 4.13 6.87 o 10 3 1 13.70 2.06 7.16 o 11 3 1 85.43 73.58 18.19 o 12 3 1 22.60 14.44 17.32 o 13 3 1 24.15 0.83 25.50 o 14 3 1 8.08 1.80 33.39 o -14 4 1 12.87 3.85 31.65 o -13 4 1 163.80 196.20 33.70 o -12 4 1 0.13 -13.26 19.81 o -11 4 1 55.81 31.14 15.27 o -10 4 1 15.16 8.25 9.40 o -9 4 1 131.64 120.09 13.41 o -8 4 1 8.82 11.69 6.44 o -7 4 1 900.60 890.59 16.73 o -6 4 1 2089.47 1923.55 39.20 o -5 4 1 1482.19 1462.70 18.96 o -4 4 1 1270.18 1294.74 18.96 o -3 4 1 184.50 173.52 6.19 o -2 4 1 138.28 142.38 4.38 o -1 4 1 1706.44 1542.87 34.04 o 0 4 1 1288.81 1203.34 24.76 o 1 4 1 500.74 489.32 7.92 o 2 4 1 75.35 81.82 5.16 o 3 4 1 62.68 69.46 4.95 o 4 4 1 601.91 569.40 10.87 o 5 4 1 1170.44 1109.61 15.27 o 6 4 1 232.71 199.69 11.35 o 7 4 1 694.82 719.56 15.85 o 8 4 1 116.81 120.01 9.40 o 9 4 1 73.84 56.02 9.90 o 10 4 1 20.90 10.70 11.40 o 11 4 1 63.30 73.07 18.80 o 12 4 1 222.36 207.13 24.04 o 13 4 1 0.04 6.19 23.99 o 14 4 1 41.24 49.51 75.30 o -14 5 1 203.52 135.79 60.86 o -13 5 1 11.09 59.51 51.58 o -12 5 1 230.97 231.43 33.97 o -11 5 1 59.08 58.38 46.42 o -10 5 1 703.87 696.80 26.96 o -9 5 1 593.24 577.49 27.85 o -8 5 1 57.98 49.11 7.92 o -7 5 1 696.79 671.78 13.80 o -6 5 1 1165.35 1096.28 19.65 o -5 5 1 201.11 198.14 7.29 o -4 5 1 925.47 951.07 16.05 o -3 5 1 37.66 26.98 4.38 o -2 5 1 4230.60 4110.09 45.93 o -1 5 1 2618.56 2598.30 45.39 o 0 5 1 1035.56 1139.64 15.85 o 1 5 1 3446.40 3235.54 38.47 o 2 5 1 84.30 75.65 5.16 o 3 5 1 2520.25 2427.47 29.18 o 4 5 1 1325.24 1229.69 43.32 o 5 5 1 904.19 882.70 25.79 o 6 5 1 1859.12 1853.53 29.07 o 7 5 1 185.17 162.92 17.54 o 8 5 1 718.81 693.01 20.27 o 9 5 1 147.15 143.51 12.34 o 10 5 1 131.97 148.65 16.05 o 11 5 1 356.43 323.96 24.04 o 12 5 1 3.40 -4.95 55.70 o 13 5 1 50.44 30.43 37.56 o 14 5 1 0.26 -11.49 38.11 o -14 6 1 27.59 11.00 66.02 o -13 6 1 279.03 235.43 37.97 o -12 6 1 132.36 89.66 28.19 o -11 6 1 519.53 432.67 37.42 o -10 6 1 1571.94 1504.67 59.05 o -9 6 1 485.64 503.94 29.91 o -8 6 1 626.00 620.14 16.73 o -7 6 1 135.09 116.96 7.92 o -6 6 1 361.01 333.07 7.38 o -5 6 1 1619.69 1608.24 27.72 o -4 6 1 62.80 58.92 13.41 o -3 6 1 2980.30 3026.88 35.72 o -2 6 1 775.55 783.68 28.88 o -1 6 1 2101.78 2114.82 27.60 o 0 6 1 2921.64 2795.50 33.46 o 1 6 1 492.12 506.48 10.21 o 2 6 1 6776.74 7015.78 81.07 o 3 6 1 96.97 75.69 13.41 o 4 6 1 4731.67 4883.56 65.60 o 5 6 1 158.68 126.72 7.92 o 6 6 1 215.01 208.07 9.90 o 7 6 1 1923.32 1917.88 39.62 o 8 6 1 326.17 323.45 15.85 o 9 6 1 865.24 971.24 30.63 o 10 6 1 314.85 292.07 20.27 o 11 6 1 318.80 327.76 34.65 o 12 6 1 232.62 156.75 35.56 o 13 6 1 5.69 17.33 34.33 o -13 7 1 0.87 -46.83 59.83 o -12 7 1 151.78 115.74 31.65 o -11 7 1 362.84 357.80 36.90 o -10 7 1 395.28 368.32 29.98 o -9 7 1 1970.43 1938.50 61.80 o -8 7 1 388.91 338.72 33.01 o -7 7 1 1942.41 2030.49 44.59 o -6 7 1 159.10 170.75 14.44 o -5 7 1 460.98 451.64 15.85 o -4 7 1 3543.09 3610.69 56.67 o -3 7 1 0.40 7.66 4.95 o -2 7 1 5701.48 5747.90 72.37 o -1 7 1 332.57 399.52 11.35 o 0 7 1 1599.24 1643.34 24.29 o 1 7 1 4722.18 4657.56 64.87 o 2 7 1 0.35 6.19 5.84 o 3 7 1 4308.63 4342.89 58.30 o 4 7 1 794.96 742.18 19.60 o 5 7 1 267.27 280.68 10.87 o 6 7 1 723.48 753.01 17.84 o 7 7 1 52.66 64.84 9.40 o 8 7 1 1218.88 1191.64 36.10 o 9 7 1 481.55 408.74 23.20 o 10 7 1 215.41 207.66 25.78 o 11 7 1 201.94 189.19 30.14 o 12 7 1 11.20 48.81 30.30 o 13 7 1 53.72 55.70 62.92 o -13 8 1 233.75 223.44 41.56 o -12 8 1 21.26 72.99 24.29 o -11 8 1 54.32 36.42 21.11 o -10 8 1 308.07 367.22 26.72 o -9 8 1 1.76 -11.55 13.73 o -8 8 1 530.76 611.16 26.14 o -7 8 1 13.02 20.77 13.41 o -6 8 1 1220.69 1251.12 29.71 o -5 8 1 2247.13 2253.72 45.52 o -4 8 1 659.15 623.00 29.91 o -3 8 1 2643.52 2728.53 45.93 o -2 8 1 2.83 4.13 6.19 o -1 8 1 1569.83 1555.22 44.36 o 0 8 1 440.61 466.68 26.82 o 1 8 1 572.67 555.29 29.91 o 2 8 1 2104.96 2177.17 38.47 o 3 8 1 82.49 60.88 8.75 o 4 8 1 1029.02 1014.08 22.58 o 5 8 1 154.97 169.19 10.21 o 6 8 1 49.91 36.72 13.41 o 7 8 1 201.82 197.27 13.80 o 8 8 1 0.74 0.54 13.80 o 9 8 1 307.47 296.92 23.77 o 10 8 1 146.91 132.61 25.25 o 11 8 1 46.45 34.53 27.60 o 12 8 1 106.86 97.88 32.22 o -12 9 1 129.38 207.90 41.40 o -11 9 1 50.13 23.24 27.60 o -10 9 1 105.75 92.14 22.58 o -9 9 1 451.34 486.55 29.91 o -8 9 1 41.56 34.48 14.85 o -7 9 1 710.80 781.41 33.01 o -6 9 1 742.23 772.44 26.72 o -5 9 1 66.50 78.13 12.34 o -4 9 1 1414.12 1560.95 38.53 o -3 9 1 71.73 75.81 8.39 o -2 9 1 2788.55 2908.59 54.46 o -1 9 1 256.27 251.87 12.38 o 0 9 1 459.33 458.50 24.76 o 1 9 1 872.69 880.33 26.82 o 2 9 1 23.91 19.60 8.75 o 3 9 1 745.18 770.74 24.04 o 4 9 1 170.65 175.11 12.34 o 5 9 1 354.14 377.39 14.85 o 6 9 1 300.05 327.66 19.65 o 7 9 1 0.11 3.88 21.66 o 8 9 1 90.73 60.97 45.39 o 9 9 1 209.90 229.93 23.20 o 10 9 1 120.18 152.80 33.01 o 11 9 1 179.89 153.12 38.14 o 12 9 1 0.33 -33.46 33.46 o -12 10 1 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