#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105193.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_2105193_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 105.410 _cell_angle_gamma 90.000 _cell_length_a 12.1740 _cell_length_b 12.2520 _cell_length_c 16.1820 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file hw5021215K_III_2sup23.hkl _cod_data_source_block 215K_III_2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06108 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.42 _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 6096.74 5763.30 88.57 o 2 0 0 25138.99 25529.05 407.84 o 3 0 0 723.71 834.22 14.42 o 4 0 0 1298.87 1139.06 20.60 o 5 0 0 41041.84 44549.17 673.55 o 6 0 0 1560.28 1917.67 35.02 o 7 0 0 8739.33 8937.43 189.50 o 8 0 0 6531.28 6640.77 166.84 o 9 0 0 417.71 469.63 28.84 o 10 0 0 413.50 350.16 30.90 o 11 0 0 969.46 1013.42 55.61 o 12 0 0 1406.38 1565.44 82.39 o 13 0 0 937.66 990.76 67.97 o 14 0 0 23.25 70.03 32.96 o 15 0 0 172.25 115.35 61.79 o 1 1 0 45848.84 46020.33 1286.56 o 2 1 0 1122.23 1246.74 15.24 o 3 1 0 9526.16 8713.48 102.61 o 4 1 0 16932.70 17375.98 188.74 o 5 1 0 1346.44 1248.99 15.82 o 6 1 0 12222.39 12663.50 138.07 o 7 1 0 2469.25 2426.78 33.12 o 8 1 0 127.10 123.44 8.73 o 9 1 0 722.18 767.06 20.57 o 10 1 0 203.41 193.59 16.70 o 11 1 0 2573.91 2814.86 78.57 o 12 1 0 1109.11 1238.48 47.80 o 13 1 0 165.49 135.78 24.63 o 14 1 0 177.90 117.05 28.15 o 15 1 0 2.72 -31.60 31.60 o 0 2 0 12379.91 11735.18 222.79 o 1 2 0 1045.96 1095.06 17.51 o 2 2 0 3050.80 3248.26 41.49 o 3 2 0 9394.78 8796.40 103.29 o 4 2 0 692.84 805.46 11.65 o 5 2 0 18506.13 19236.18 210.57 o 6 2 0 70.51 55.11 4.94 o 7 2 0 4556.62 4914.86 91.66 o 8 2 0 3427.18 3673.46 50.68 o 9 2 0 981.04 1023.41 33.99 o 10 2 0 2592.86 2873.83 64.34 o 11 2 0 0.92 -1.03 13.11 o 12 2 0 737.49 699.04 37.12 o 13 2 0 315.72 314.04 29.83 o 14 2 0 19.48 37.32 27.81 o 15 2 0 364.98 437.98 58.70 o 1 3 0 4981.26 5276.16 64.09 o 2 3 0 5101.13 5392.55 67.00 o 3 3 0 8751.37 9122.48 111.24 o 4 3 0 17635.91 17786.45 201.00 o 5 3 0 1322.03 1100.67 15.24 o 6 3 0 980.45 981.68 15.82 o 7 3 0 824.61 879.71 17.30 o 8 3 0 1229.55 1310.15 23.74 o 9 3 0 3370.48 3510.02 54.38 o 10 3 0 578.71 546.60 39.14 o 11 3 0 1895.68 2078.13 59.66 o 12 3 0 46.71 45.24 20.24 o 13 3 0 1.88 6.18 28.84 o 14 3 0 280.27 287.99 45.67 o 0 4 0 44095.15 44936.35 958.34 o 1 4 0 2126.86 2290.98 27.22 o 2 4 0 12860.12 12990.13 153.61 o 3 4 0 8555.71 8420.43 95.83 o 4 4 0 809.16 676.25 25.75 o 5 4 0 9587.09 10296.31 120.47 o 6 4 0 828.27 808.65 15.24 o 7 4 0 3476.51 3643.29 53.15 o 8 4 0 3117.81 3295.43 50.91 o 9 4 0 80.38 66.83 10.30 o 10 4 0 2317.94 2614.41 82.39 o 11 4 0 96.70 68.05 19.62 o 12 4 0 127.19 99.51 23.17 o 13 4 0 84.08 35.73 30.92 o 14 4 0 9.18 78.01 34.53 o 1 5 0 12478.76 12266.05 139.73 o 2 5 0 10479.67 12093.64 159.63 o 3 5 0 8702.64 8888.60 104.13 o 4 5 0 6916.85 7323.56 85.90 o 5 5 0 5.20 11.18 4.94 o 6 5 0 4079.35 4127.90 52.43 o 7 5 0 31.58 41.30 7.28 o 8 5 0 32.07 24.16 7.91 o 9 5 0 1351.45 1367.03 30.09 o 10 5 0 288.02 233.38 19.57 o 11 5 0 1030.61 1183.56 43.62 o 12 5 0 18.16 17.16 23.95 o 13 5 0 29.20 24.72 30.12 o 14 5 0 399.30 359.13 53.24 o 0 6 0 18432.44 18852.80 303.21 o 1 6 0 55.15 63.83 5.15 o 2 6 0 9728.64 10224.54 123.39 o 3 6 0 364.29 389.47 10.20 o 4 6 0 440.08 426.28 9.89 o 5 6 0 5154.81 5305.45 70.09 o 6 6 0 28.65 28.67 5.30 o 7 6 0 2397.82 2281.77 39.24 o 8 6 0 203.29 192.66 11.38 o 9 6 0 42.03 28.06 22.66 o 10 6 0 1459.26 1647.83 50.11 o 11 6 0 93.74 60.94 27.81 o 12 6 0 275.68 234.50 36.96 o 13 6 0 200.65 118.72 44.29 o 14 6 0 8.94 -21.47 33.95 o 1 7 0 1993.09 1946.50 29.02 o 2 7 0 415.40 487.14 13.11 o 3 7 0 1072.43 1088.11 19.62 o 4 7 0 1263.07 1266.83 22.26 o 5 7 0 5.54 8.93 7.21 o 6 7 0 2761.03 2922.11 45.04 o 7 7 0 393.53 482.41 14.35 o 8 7 0 53.75 42.46 10.20 o 9 7 0 353.05 277.90 20.39 o 10 7 0 62.91 52.82 22.66 o 11 7 0 726.62 678.31 49.15 o 12 7 0 151.38 152.09 73.12 o 13 7 0 6.76 19.25 34.20 o 0 8 0 2920.79 3135.06 68.55 o 1 8 0 435.65 347.58 23.69 o 2 8 0 51.72 66.96 7.28 o 3 8 0 999.24 966.77 22.54 o 4 8 0 69.24 63.77 9.27 o 5 8 0 4287.00 4752.90 83.64 o 6 8 0 569.08 628.04 25.75 o 7 8 0 157.30 132.17 15.45 o 8 8 0 301.59 297.66 25.75 o 9 8 0 12.58 15.45 14.56 o 10 8 0 527.62 531.89 30.17 o 11 8 0 37.56 65.30 27.81 o 12 8 0 26.41 57.15 36.66 o 13 8 0 75.24 56.31 44.52 o 1 9 0 852.74 797.82 19.62 o 2 9 0 1359.34 1336.92 32.96 o 3 9 0 98.86 148.19 13.39 o 4 9 0 166.26 123.02 22.66 o 5 9 0 267.98 278.42 19.57 o 6 9 0 516.22 568.87 37.08 o 7 9 0 1027.18 1116.87 35.63 o 8 9 0 137.37 130.41 29.87 o 9 9 0 152.03 175.47 62.82 o 10 9 0 19.13 6.77 19.77 o 11 9 0 83.37 100.89 26.65 o 12 9 0 75.45 39.72 40.14 o 0 10 0 6770.90 7056.22 209.61 o 1 10 0 56.28 50.65 10.20 o 2 10 0 73.19 58.71 12.36 o 3 10 0 584.95 717.90 24.00 o 4 10 0 1.90 19.57 15.45 o 5 10 0 234.70 220.80 17.82 o 6 10 0 50.59 76.18 16.70 o 7 10 0 35.89 5.98 17.51 o 8 10 0 182.29 132.63 33.99 o 9 10 0 0.21 18.92 53.55 o 10 10 0 48.31 64.41 25.53 o 11 10 0 27.98 43.79 75.18 o 1 11 0 519.69 504.46 24.63 o 2 11 0 39.39 18.02 11.38 o 3 11 0 10.89 18.54 14.56 o 4 11 0 90.90 18.44 14.35 o 5 11 0 28.20 12.36 16.70 o 6 11 0 299.51 283.04 24.00 o 7 11 0 138.27 126.55 24.72 o 8 11 0 1.20 -10.99 21.27 o 9 11 0 12.66 15.45 23.30 o 10 11 0 0.17 13.18 45.32 o 0 12 0 15.34 12.36 20.39 o 1 12 0 18.78 5.79 15.24 o 2 12 0 4.65 9.44 16.76 o 3 12 0 513.62 477.47 28.70 o 4 12 0 24.02 46.82 23.69 o 5 12 0 594.88 615.64 41.55 o 6 12 0 0.36 -49.22 64.88 o 7 12 0 0.04 25.15 22.45 o 8 12 0 0.20 -6.79 28.84 o 9 12 0 4.23 6.99 31.29 o 1 13 0 11.28 22.58 18.16 o 2 13 0 148.09 121.54 29.62 o 3 13 0 31.50 17.36 19.77 o 4 13 0 223.74 192.31 28.07 o 5 13 0 4.71 18.98 22.28 o 6 13 0 48.14 58.13 25.73 o 7 13 0 1.29 9.48 25.39 o 8 13 0 1.08 -18.78 29.31 o 0 14 0 0.01 6.18 57.67 o 1 14 0 6.57 -30.90 43.26 o 2 14 0 0.01 18.54 49.43 o 3 14 0 10.83 24.72 35.02 o 4 14 0 33.78 2.06 28.84 o 5 14 0 11.93 32.96 32.96 o 6 14 0 1.42 -6.18 35.02 o 7 14 0 3.65 8.24 28.84 o 1 15 0 5.85 -6.18 49.43 o 2 15 0 0.53 14.42 49.43 o 3 15 0 1.40 20.60 47.38 o 4 15 0 11.93 -10.30 74.15 o 5 15 0 0.64 -18.54 41.20 o -15 1 1 0.21 25.75 30.21 o -14 1 1 37.52 28.67 25.14 o -13 1 1 1.33 2.06 20.39 o -12 1 1 32.38 22.66 20.60 o -11 1 1 105.40 89.55 16.70 o -10 1 1 14.93 -4.12 13.11 o -9 1 1 959.79 923.15 29.02 o -8 1 1 250.70 250.08 9.21 o -7 1 1 1096.57 1162.49 21.71 o -6 1 1 4.70 6.18 3.43 o -5 1 1 762.91 793.36 16.48 o -4 1 1 55.15 40.19 2.91 o -3 1 1 11.82 17.16 5.15 o -2 1 1 6.15 7.36 1.46 o -1 1 1 11.95 10.30 1.46 o 0 1 1 25.91 27.85 1.46 o 1 1 1 1.97 3.09 1.46 o 2 1 1 111.79 106.09 2.91 o 3 1 1 184.40 158.63 4.37 o 4 1 1 629.22 656.47 9.38 o 5 1 1 111.98 108.84 10.30 o 6 1 1 1780.67 1824.06 24.00 o 7 1 1 113.43 101.97 7.21 o 8 1 1 411.09 364.58 12.36 o 9 1 1 0.96 -7.06 8.24 o 10 1 1 6.03 20.01 9.00 o 11 1 1 25.13 14.68 17.30 o 12 1 1 16.57 29.75 19.30 o 13 1 1 32.25 42.23 24.76 o 14 1 1 0.64 5.05 28.70 o -15 2 1 30.48 25.32 36.17 o -14 2 1 0.74 14.61 23.74 o -13 2 1 41.88 36.39 19.62 o -12 2 1 19.55 14.26 18.27 o -11 2 1 74.92 57.27 15.24 o -10 2 1 414.69 380.15 28.84 o -9 2 1 24.86 16.14 8.38 o -8 2 1 485.54 519.27 16.02 o -7 2 1 4.07 7.36 4.94 o -6 2 1 1254.79 1118.81 17.30 o -5 2 1 60.00 62.44 3.43 o -4 2 1 206.42 217.60 4.94 o -3 2 1 217.95 202.94 4.37 o -2 2 1 6.72 16.07 3.09 o -1 2 1 557.31 466.32 6.43 o 0 2 1 231.20 214.24 4.37 o 1 2 1 884.55 844.51 10.85 o 2 2 1 259.15 281.20 5.83 o 3 2 1 170.52 133.06 5.15 o 4 2 1 332.53 355.39 7.28 o 5 2 1 33.56 28.17 3.43 o 6 2 1 197.97 139.64 6.43 o 7 2 1 642.11 668.75 14.35 o 8 2 1 7.48 -2.06 4.94 o 9 2 1 31.27 29.84 6.18 o 10 2 1 4.30 -10.60 10.60 o 11 2 1 2.77 18.54 16.70 o 12 2 1 152.69 139.70 24.63 o 13 2 1 1.19 1.11 39.14 o 14 2 1 22.23 -11.72 37.53 o -15 3 1 12.32 -31.73 35.80 o -14 3 1 76.81 37.08 55.61 o -13 3 1 1.91 -24.00 24.00 o -12 3 1 2.09 -2.23 17.51 o -11 3 1 14.00 -6.87 12.87 o -10 3 1 87.54 80.20 11.38 o -9 3 1 117.67 73.12 17.51 o -8 3 1 80.28 83.95 7.15 o -7 3 1 964.42 974.00 17.82 o -6 3 1 222.50 224.08 6.43 o -5 3 1 816.39 798.82 30.90 o -4 3 1 1240.55 1288.14 16.70 o -3 3 1 7.10 6.87 1.84 o -2 3 1 4202.73 4139.54 54.60 o -1 3 1 195.47 250.37 5.15 o 0 3 1 1780.58 1553.09 20.39 o 1 3 1 2434.51 2268.10 35.02 o 2 3 1 42.46 38.13 2.91 o 3 3 1 919.39 800.60 17.51 o 4 3 1 656.37 654.02 10.20 o 5 3 1 1.80 4.94 6.18 o 6 3 1 82.11 85.54 6.43 o 7 3 1 47.98 52.31 19.57 o 8 3 1 83.20 66.40 7.91 o 9 3 1 7.88 -3.71 7.21 o 10 3 1 12.92 3.93 7.15 o 11 3 1 78.82 52.75 18.54 o 12 3 1 18.91 10.66 16.70 o 13 3 1 21.41 38.78 25.46 o 14 3 1 7.77 -27.35 35.18 o -14 4 1 13.38 35.41 80.33 o -13 4 1 147.56 168.15 34.93 o -12 4 1 0.08 -5.49 21.70 o -11 4 1 45.65 40.21 16.33 o -10 4 1 14.99 2.06 10.85 o -9 4 1 121.94 98.97 14.42 o -8 4 1 12.33 11.90 6.43 o -7 4 1 805.45 796.44 15.24 o -6 4 1 1957.18 1794.12 26.22 o -5 4 1 1301.47 1361.52 18.93 o -4 4 1 1165.39 1235.12 33.99 o -3 4 1 163.35 150.19 11.33 o -2 4 1 129.17 132.93 4.37 o -1 4 1 1616.57 1405.12 24.72 o 0 4 1 1205.66 1090.56 15.24 o 1 4 1 522.70 493.14 7.91 o 2 4 1 72.37 74.67 6.18 o 3 4 1 53.34 49.45 4.94 o 4 4 1 567.87 527.34 10.20 o 5 4 1 1111.69 1012.51 14.56 o 6 4 1 226.16 194.84 22.66 o 7 4 1 629.24 644.71 15.82 o 8 4 1 118.40 119.47 10.30 o 9 4 1 63.54 43.41 9.89 o 10 4 1 19.90 26.65 11.38 o 11 4 1 49.03 40.40 18.77 o 12 4 1 191.25 144.88 22.26 o 13 4 1 0.06 46.05 27.01 o 14 4 1 35.14 40.09 52.52 o -14 5 1 178.41 172.22 52.52 o -13 5 1 9.45 -17.40 46.35 o -12 5 1 208.23 180.71 75.18 o -11 5 1 50.05 47.53 24.72 o -10 5 1 628.43 674.43 27.22 o -9 5 1 555.50 537.84 28.84 o -8 5 1 57.65 58.81 7.91 o -7 5 1 688.76 641.17 29.87 o -6 5 1 1066.07 1030.81 18.54 o -5 5 1 198.39 187.49 11.33 o -4 5 1 859.53 892.75 15.24 o -3 5 1 34.98 30.90 4.37 o -2 5 1 3949.39 3793.85 88.57 o -1 5 1 2410.68 2362.25 40.17 o 0 5 1 983.99 1059.72 14.42 o 1 5 1 3218.16 2984.21 35.66 o 2 5 1 86.53 75.31 4.37 o 3 5 1 2370.43 2227.72 27.67 o 4 5 1 1225.55 1129.61 30.90 o 5 5 1 859.94 802.78 15.82 o 6 5 1 1688.85 1739.66 26.92 o 7 5 1 169.68 142.79 35.02 o 8 5 1 658.94 671.82 26.78 o 9 5 1 129.98 138.94 13.78 o 10 5 1 123.82 136.84 15.24 o 11 5 1 314.89 308.02 26.10 o 12 5 1 1.88 13.77 28.57 o 13 5 1 42.37 19.10 46.35 o 14 5 1 0.11 1.20 37.60 o -14 6 1 24.68 32.84 34.62 o -13 6 1 249.20 208.54 39.71 o -12 6 1 118.09 70.63 28.86 o -11 6 1 487.76 434.94 35.51 o -10 6 1 1407.90 1406.95 77.24 o -9 6 1 444.44 465.65 20.78 o -8 6 1 580.54 524.60 18.54 o -7 6 1 123.94 112.08 7.91 o -6 6 1 352.54 308.46 12.36 o -5 6 1 1522.17 1438.18 24.63 o -4 6 1 58.71 49.07 6.43 o -3 6 1 2843.23 2843.59 33.50 o -2 6 1 714.91 736.41 11.65 o -1 6 1 1923.46 1983.42 26.10 o 0 6 1 2664.04 2562.78 31.94 o 1 6 1 453.44 495.55 10.20 o 2 6 1 6236.05 6376.59 72.09 o 3 6 1 83.49 76.27 5.83 o 4 6 1 4379.15 4461.00 113.29 o 5 6 1 145.85 111.23 7.28 o 6 6 1 199.26 203.74 13.39 o 7 6 1 1718.75 1761.99 35.13 o 8 6 1 303.19 284.36 25.75 o 9 6 1 787.66 823.53 29.02 o 10 6 1 294.00 273.90 24.72 o 11 6 1 285.61 279.19 32.65 o 12 6 1 214.09 131.09 35.77 o 13 6 1 4.86 -6.69 34.14 o -13 7 1 0.76 24.31 30.85 o -12 7 1 137.85 128.13 33.91 o -11 7 1 312.53 310.85 53.55 o -10 7 1 372.24 347.65 31.19 o -9 7 1 1740.20 1733.80 85.48 o -8 7 1 343.63 305.03 17.14 o -7 7 1 1708.25 1858.46 44.29 o -6 7 1 142.24 165.22 29.87 o -5 7 1 423.81 399.20 14.35 o -4 7 1 3273.28 3446.01 55.72 o -3 7 1 0.26 -0.82 4.12 o -2 7 1 5274.18 5447.50 69.29 o -1 7 1 310.99 369.87 10.20 o 0 7 1 1467.91 1530.47 24.72 o 1 7 1 4436.23 4447.03 61.37 o 2 7 1 1.32 -1.03 5.83 o 3 7 1 3942.63 4116.71 56.80 o 4 7 1 726.23 660.26 15.24 o 5 7 1 248.28 275.29 11.65 o 6 7 1 659.40 692.39 32.96 o 7 7 1 39.90 35.02 8.38 o 8 7 1 1122.79 1128.63 32.96 o 9 7 1 449.81 365.50 22.54 o 10 7 1 192.50 212.88 25.73 o 11 7 1 173.81 162.61 47.38 o 12 7 1 10.30 -8.93 31.93 o 13 7 1 51.53 26.56 36.28 o -13 8 1 194.46 190.77 37.12 o -12 8 1 15.62 18.16 23.74 o -11 8 1 49.32 58.24 24.00 o -10 8 1 282.38 334.03 26.68 o -9 8 1 1.48 -11.71 13.33 o -8 8 1 464.46 564.87 24.25 o -7 8 1 8.34 11.33 10.20 o -6 8 1 1092.66 1136.82 29.87 o -5 8 1 2030.64 2040.71 41.94 o -4 8 1 586.98 585.47 17.82 o -3 8 1 2458.92 2549.06 43.69 o -2 8 1 4.23 -2.06 8.24 o -1 8 1 1460.39 1486.25 24.63 o 0 8 1 427.51 444.37 31.93 o 1 8 1 531.97 553.68 21.63 o 2 8 1 2004.35 2075.08 38.41 o 3 8 1 89.41 80.33 15.45 o 4 8 1 946.05 973.32 22.54 o 5 8 1 163.10 168.34 10.85 o 6 8 1 45.01 39.18 13.39 o 7 8 1 197.61 206.97 26.78 o 8 8 1 1.14 22.44 13.78 o 9 8 1 269.58 244.58 22.26 o 10 8 1 127.88 152.25 26.21 o 11 8 1 40.88 55.61 26.68 o 12 8 1 94.10 60.86 34.62 o -12 9 1 110.24 95.59 39.24 o -11 9 1 43.48 16.03 29.83 o -10 9 1 96.93 52.33 19.62 o -9 9 1 409.00 438.00 27.56 o -8 9 1 32.30 43.67 14.35 o -7 9 1 653.84 724.43 29.02 o -6 9 1 675.22 672.08 26.92 o -5 9 1 60.78 65.51 16.48 o -4 9 1 1276.46 1459.42 63.85 o -3 9 1 65.61 63.26 10.30 o -2 9 1 2553.62 2719.38 49.43 o -1 9 1 242.62 255.59 17.51 o 0 9 1 414.67 410.84 24.72 o 1 9 1 823.70 846.57 20.24 o 2 9 1 16.83 4.12 7.28 o 3 9 1 712.68 715.05 21.08 o 4 9 1 169.26 178.13 15.45 o 5 9 1 329.41 375.13 21.63 o 6 9 1 273.07 280.53 20.60 o 7 9 1 0.06 4.60 12.32 o 8 9 1 88.03 104.29 16.33 o 9 9 1 196.02 214.94 32.96 o 10 9 1 105.51 109.39 29.87 o 11 9 1 154.59 112.02 37.12 o 12 9 1 0.06 2.49 39.98 o -12 10 1 30.20 81.60 43.67 o -11 10 1 147.46 113.92 35.23 o -10 10 1 191.92 149.63 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