#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200373.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_2200373_Fobs loop_ _publ_author_name 'Salami, Tolulope O.' 'Zavalij, Peter Y.' 'Oliver, Scott R. J.' _publ_section_title ; BING-2: a layered tin--oxalate potassium fluoride, KSn(C~2~O~4~)F ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i49 _journal_page_last i51 _journal_volume 57 _journal_year 2001 _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 111.600 _cell_angle_gamma 90.000 _cell_length_a 8.0692 _cell_length_b 9.5398 _cell_length_c 7.7245 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7002 _[local]_cod_data_source_file br6015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.07 _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 4357.14 4509.66 37.06 o 2 0 0 13497.82 14470.25 299.63 o 3 0 0 19233.88 19846.84 134.67 o 4 0 0 15615.01 16051.84 212.85 o 5 0 0 854.19 818.93 22.65 o 6 0 0 11.43 6.83 11.59 o 7 0 0 2596.21 2482.08 91.66 o 8 0 0 2116.39 2061.51 105.88 o 9 0 0 0.77 17.16 23.79 o 10 0 0 34.87 31.99 28.32 o 2 1 0 38682.48 39805.37 219.55 o 3 1 0 2185.87 2219.41 29.42 o 4 1 0 1098.70 1063.91 17.23 o 5 1 0 6990.55 6987.98 64.39 o 6 1 0 4632.93 4593.96 58.55 o 7 1 0 48.92 53.09 9.98 o 8 1 0 229.59 267.42 25.45 o 9 1 0 1294.09 1319.71 55.85 o 10 1 0 436.81 442.55 47.29 o 1 2 0 1647.90 1687.33 23.30 o 2 2 0 1213.16 1289.71 20.28 o 3 2 0 3919.26 3917.88 43.44 o 4 2 0 13219.24 13213.88 90.98 o 5 2 0 296.80 335.01 11.23 o 6 2 0 213.98 252.47 20.04 o 7 2 0 2425.11 2355.62 66.66 o 8 2 0 954.56 1024.34 50.94 o 9 2 0 12.15 7.44 14.46 o 10 2 0 71.95 42.79 20.66 o 1 3 0 1513.91 1580.08 21.88 o 2 3 0 3742.75 3643.40 40.08 o 3 3 0 6.21 11.89 3.82 o 4 3 0 132.87 157.25 8.57 o 5 3 0 666.93 644.08 19.49 o 6 3 0 1353.03 1399.68 31.26 o 7 3 0 11.63 18.08 13.12 o 8 3 0 23.69 17.33 12.93 o 9 3 0 227.63 265.08 43.15 o 10 3 0 70.97 64.98 21.72 o 1 4 0 195.65 203.13 6.66 o 2 4 0 663.61 692.48 16.66 o 3 4 0 83.70 96.52 6.71 o 4 4 0 134.45 160.21 9.03 o 5 4 0 647.53 648.29 18.69 o 6 4 0 0.01 -3.79 6.90 o 7 4 0 0.00 -9.24 9.24 o 8 4 0 2.53 3.29 12.20 o 9 4 0 64.09 88.16 19.98 o 10 4 0 16.31 4.60 21.21 o 1 5 0 2617.71 2877.24 40.19 o 2 5 0 3811.97 3892.33 47.46 o 3 5 0 37.50 48.19 5.70 o 4 5 0 242.46 276.35 12.11 o 5 5 0 764.27 737.29 19.90 o 6 5 0 546.13 586.25 27.84 o 7 5 0 6.94 -1.24 9.57 o 8 5 0 51.00 36.72 14.17 o 9 5 0 123.61 140.98 29.00 o 0 6 0 14223.63 15183.27 158.45 o 1 6 0 730.95 715.45 14.63 o 2 6 0 10.07 22.13 5.17 o 3 6 0 3118.01 3173.05 48.83 o 4 6 0 5626.09 5425.27 75.54 o 5 6 0 71.54 91.03 9.83 o 6 6 0 12.90 11.29 9.18 o 7 6 0 859.99 911.99 46.10 o 8 6 0 790.42 755.53 41.22 o 9 6 0 0.26 -13.72 20.56 o 1 7 0 3987.31 3943.78 48.93 o 2 7 0 11997.73 12344.79 136.80 o 3 7 0 81.87 89.02 9.82 o 4 7 0 42.27 40.68 9.27 o 5 7 0 2078.75 2019.23 57.37 o 6 7 0 2966.61 3001.73 58.41 o 7 7 0 11.48 13.11 23.17 o 8 7 0 76.26 66.10 20.72 o 9 7 0 852.13 934.97 58.95 o 0 8 0 5458.27 5489.30 125.70 o 1 8 0 1214.95 1251.29 27.53 o 2 8 0 276.79 282.89 15.94 o 3 8 0 1643.85 1597.68 40.57 o 4 8 0 6800.86 6752.72 119.27 o 5 8 0 886.00 865.87 26.86 o 6 8 0 171.85 177.67 20.32 o 7 8 0 2390.07 2355.33 97.62 o 8 8 0 919.07 922.15 51.03 o 1 9 0 358.60 410.31 36.76 o 2 9 0 5541.51 5382.71 124.89 o 3 9 0 1086.49 1082.46 44.27 o 4 9 0 0.40 10.22 13.72 o 5 9 0 2171.07 2196.34 61.05 o 6 9 0 2015.25 2064.56 131.62 o 7 9 0 15.25 45.47 41.56 o 8 9 0 87.97 72.18 37.25 o 0 10 0 3317.19 3222.46 100.83 o 1 10 0 858.42 885.62 41.54 o 2 10 0 184.48 166.34 22.34 o 3 10 0 1222.62 1232.34 43.23 o 4 10 0 781.42 803.62 36.20 o 5 10 0 126.71 96.80 21.83 o 6 10 0 27.01 47.58 39.64 o 7 10 0 369.52 278.28 72.62 o 1 11 0 387.50 425.95 41.17 o 2 11 0 269.45 301.54 40.15 o 3 11 0 135.17 142.47 23.71 o 4 11 0 7.33 -10.08 18.39 o 5 11 0 178.31 144.52 35.25 o 6 11 0 83.06 95.01 64.87 o 0 12 0 58.78 61.92 40.24 o 1 12 0 49.99 16.75 26.36 o 2 12 0 1.06 -4.72 16.35 o 3 12 0 30.18 35.46 20.86 o 4 12 0 8.00 13.65 22.63 o 5 12 0 7.76 36.10 48.18 o 1 13 0 0.54 4.51 26.54 o 2 13 0 502.10 440.13 53.70 o 3 13 0 4.35 14.23 29.31 o -11 1 1 106.08 133.96 40.00 o -10 1 1 38.59 20.51 18.30 o -9 1 1 16.46 24.49 14.24 o -8 1 1 978.85 895.90 28.16 o -7 1 1 469.65 470.95 22.72 o -6 1 1 3.81 0.86 6.11 o -5 1 1 85.16 92.74 6.88 o -4 1 1 6147.88 6220.55 63.03 o -3 1 1 22.17 42.80 3.43 o -2 1 1 215.00 211.97 6.01 o -1 1 1 119.51 118.80 3.78 o 0 1 1 1175.18 1209.26 18.79 o 1 1 1 6.38 9.40 2.52 o 3 1 1 1541.20 1500.66 22.65 o 4 1 1 7262.75 7470.35 73.85 o 5 1 1 83.57 106.94 8.36 o 6 1 1 163.81 181.69 17.30 o 7 1 1 1369.43 1196.26 47.91 o 8 1 1 79.57 60.70 16.66 o 9 1 1 55.15 39.14 18.00 o 10 1 1 9.73 -7.20 19.49 o -10 2 1 334.17 353.29 33.97 o -9 2 1 652.21 740.57 35.79 o -8 2 1 312.26 313.10 19.05 o -7 2 1 16.16 9.09 8.13 o -6 2 1 4531.77 4560.67 68.69 o -5 2 1 4736.24 4652.87 58.29 o -4 2 1 92.49 93.34 5.61 o -3 2 1 3873.10 4087.50 60.47 o -2 2 1 14262.99 14349.17 89.55 o -1 2 1 3575.75 3934.26 47.97 o 0 2 1 0.05 2.26 1.88 o 1 2 1 7945.57 8456.36 50.33 o 2 2 1 9163.04 9449.11 56.91 o 3 2 1 503.34 503.18 12.05 o 4 2 1 2.36 6.48 4.70 o 5 2 1 2584.51 2605.07 42.88 o 6 2 1 2657.96 2524.79 66.23 o 7 2 1 115.98 101.03 16.78 o 8 2 1 242.23 199.40 23.54 o 9 2 1 751.69 762.43 42.90 o 10 2 1 135.82 97.08 24.79 o -10 3 1 106.09 138.90 35.17 o -9 3 1 11.46 41.57 15.58 o -8 3 1 3228.13 3173.34 64.86 o -7 3 1 2007.29 1965.88 45.74 o -6 3 1 234.06 254.78 17.00 o -5 3 1 129.76 127.11 10.25 o -4 3 1 21182.97 21842.94 131.31 o -3 3 1 2260.48 2194.31 29.18 o -2 3 1 1518.18 1456.30 22.91 o -1 3 1 5097.21 5370.26 52.06 o 0 3 1 43293.30 46461.41 230.75 o 1 3 1 241.56 244.67 7.48 o 2 3 1 626.21 619.43 13.58 o 3 3 1 10562.80 10633.15 94.26 o 4 3 1 10043.61 9834.92 80.71 o 5 3 1 15.10 19.55 6.23 o 6 3 1 1.34 4.03 8.42 o 7 3 1 3293.56 3143.53 147.64 o 8 3 1 1014.27 1000.67 47.46 o 9 3 1 2.24 -1.75 16.11 o 10 3 1 104.04 90.78 34.05 o -10 4 1 727.49 614.27 52.63 o -9 4 1 1446.47 1394.61 51.63 o -8 4 1 293.09 304.89 24.39 o -7 4 1 138.77 153.21 14.31 o -6 4 1 7186.23 7047.30 93.43 o -5 4 1 3998.08 3838.81 53.52 o -4 4 1 789.53 853.14 18.72 o -3 4 1 2765.17 2696.35 35.18 o -2 4 1 31084.89 32495.68 154.58 o -1 4 1 3262.56 3338.66 37.80 o 0 4 1 57.49 60.03 4.36 o 1 4 1 8343.70 8656.70 72.82 o 2 4 1 19707.27 20305.88 114.93 o 3 4 1 1423.36 1404.09 23.53 o 4 4 1 99.24 116.01 8.19 o 5 4 1 6887.68 6864.75 116.81 o 6 4 1 3148.73 3109.28 63.08 o 7 4 1 18.95 52.63 14.17 o 8 4 1 172.97 178.94 23.00 o 9 4 1 1184.53 1253.49 57.43 o -10 5 1 98.26 72.51 27.24 o -9 5 1 0.27 -10.76 16.89 o -8 5 1 1458.28 1487.00 61.56 o -7 5 1 2576.80 2502.42 48.82 o -6 5 1 676.64 606.04 19.53 o -5 5 1 800.89 849.22 21.13 o -4 5 1 13821.25 13825.52 124.50 o -3 5 1 4250.11 4300.48 53.19 o -2 5 1 90.86 94.78 6.16 o -1 5 1 5851.88 6229.31 61.42 o 0 5 1 21366.92 22517.07 130.42 o 1 5 1 1639.81 1620.48 25.27 o 2 5 1 228.39 217.54 9.30 o 3 5 1 6577.38 6451.04 66.21 o 4 5 1 5055.39 5195.38 77.92 o 5 5 1 318.29 336.92 15.16 o 6 5 1 144.05 148.68 17.18 o 7 5 1 2430.71 2372.86 78.99 o 8 5 1 624.73 734.11 40.05 o 9 5 1 0.05 11.57 19.89 o -9 6 1 519.64 546.40 41.24 o -8 6 1 46.51 51.63 17.57 o -7 6 1 35.49 50.19 12.86 o -6 6 1 2682.62 2616.46 67.95 o -5 6 1 1293.51 1225.87 29.85 o -4 6 1 168.72 175.06 11.95 o -3 6 1 723.73 700.49 18.52 o -2 6 1 9404.89 9624.01 88.94 o -1 6 1 1181.37 1182.17 19.88 o 0 6 1 227.29 249.72 8.71 o 1 6 1 3410.38 3459.48 59.52 o 2 6 1 7688.20 7754.69 76.86 o 3 6 1 373.48 384.28 12.73 o 4 6 1 32.58 29.94 7.46 o 5 6 1 2902.11 2831.38 49.48 o 6 6 1 1028.43 1086.88 34.54 o 7 6 1 0.44 15.15 14.46 o 8 6 1 53.40 69.72 22.36 o 9 6 1 384.27 357.12 42.93 o -9 7 1 63.80 61.00 30.81 o -8 7 1 108.67 105.26 41.49 o -7 7 1 198.33 195.89 20.64 o -6 7 1 3.58 -3.99 14.12 o -5 7 1 59.68 80.48 11.05 o -4 7 1 237.93 246.52 13.98 o -3 7 1 2111.85 2135.66 39.56 o -2 7 1 84.30 92.53 8.51 o -1 7 1 1528.66 1605.38 30.64 o 0 7 1 1773.51 1844.20 55.06 o 1 7 1 907.75 883.96 21.73 o 2 7 1 444.06 455.41 14.15 o 3 7 1 993.26 916.87 26.58 o 4 7 1 207.59 232.02 15.14 o 5 7 1 33.74 24.29 9.36 o 6 7 1 43.00 37.93 14.55 o 7 7 1 25.02 56.99 22.17 o 8 7 1 96.98 129.22 29.34 o -9 8 1 0.04 24.45 26.58 o -8 8 1 6.56 -7.83 21.42 o -7 8 1 14.81 -1.67 14.62 o -6 8 1 12.80 18.51 14.23 o -5 8 1 0.53 -1.44 8.79 o -4 8 1 29.87 33.38 10.33 o -3 8 1 6.35 1.86 7.14 o -2 8 1 101.51 119.78 11.75 o -1 8 1 283.02 309.88 16.47 o 0 8 1 2.29 4.09 10.23 o 1 8 1 224.05 293.12 21.07 o 2 8 1 4.73 11.19 9.17 o 3 8 1 31.67 37.93 9.62 o 4 8 1 13.27 5.62 12.45 o 5 8 1 88.11 121.59 17.21 o 6 8 1 20.70 10.89 17.88 o 7 8 1 74.10 67.07 30.90 o 8 8 1 5.20 10.24 32.60 o -8 9 1 137.81 170.22 49.93 o -7 9 1 112.80 110.12 30.60 o -6 9 1 132.39 178.73 25.36 o -5 9 1 30.20 30.10 12.75 o -4 9 1 1429.51 1399.06 61.46 o -3 9 1 446.39 448.87 19.71 o -2 9 1 154.53 180.25 14.10 o -1 9 1 699.37 725.39 61.57 o 0 9 1 3006.54 3105.57 61.11 o 1 9 1 22.28 18.63 10.74 o 2 9 1 137.91 193.73 19.17 o 3 9 1 615.20 552.61 28.46 o 4 9 1 157.11 152.62 29.61 o 5 9 1 67.87 61.83 20.18 o 6 9 1 19.59 41.78 29.43 o 7 9 1 134.53 97.70 44.60 o -7 10 1 1.03 -1.51 246.48 o -6 10 1 1358.96 1383.98 64.38 o -5 10 1 419.21 441.86 41.85 o -4 10 1 104.63 117.04 22.43 o -3 10 1 92.02 83.73 16.49 o -2 10 1 3499.28 3609.07 76.54 o -1 10 1 556.72 564.85 30.86 o 0 10 1 131.30 166.11 22.16 o 1 10 1 1889.39 1761.18 54.16 o 2 10 1 3194.69 3401.97 132.38 o 3 10 1 13.79 10.02 15.71 o 4 10 1 24.15 10.33 17.39 o 5 10 1 888.43 848.46 57.65 o 6 10 1 404.74 449.96 65.25 o -6 11 1 67.59 80.92 37.42 o -5 11 1 93.18 137.77 33.09 o -4 11 1 2382.27 2265.80 69.96 o -3 11 1 953.22 1021.01 48.97 o -2 11 1 46.32 66.29 22.28 o -1 11 1 981.79 996.30 47.79 o 0 11 1 3192.85 3085.35 76.14 o 1 11 1 428.91 422.43 31.29 o 2 11 1 17.63 16.71 16.35 o 3 11 1 1728.51 1781.84 84.17 o 4 11 1 1963.22 1954.83 78.43 o 5 11 1 25.35 49.74 55.56 o -5 12 1 783.35 862.42 60.46 o -4 12 1 70.94 47.62 24.54 o -3 12 1 369.24 418.95 41.10 o -2 12 1 3003.27 3048.40 103.35 o -1 12 1 596.56 649.58 42.50 o 0 12 1 12.56 27.98 18.79 o 1 12 1 1345.28 1324.35 70.86 o 2 12 1 2241.15 2150.25 64.53 o 3 12 1 118.38 137.45 36.39 o 4 12 1 15.77 2.54 27.29 o -3 13 1 442.89 462.71 40.27 o -2 13 1 42.59 17.20 22.45 o -1 13 1 357.05 334.86 33.71 o 0 13 1 1675.90 1767.14 62.15 o 1 13 1 502.66 446.22 38.56 o 2 13 1 11.95 52.66 25.28 o -11 0 2 436.95 481.32 107.29 o -10 0 2 368.66 378.82 46.99 o -9 0 2 25.74 4.97 13.97 o -8 0 2 5613.11 5434.57 122.46 o -7 0 2 3017.09 2863.77 81.06 o -6 0 2 2220.35 2127.36 71.73 o -5 0 2 4691.11 4514.22 114.52 o -4 0 2 40888.65 40617.68 363.85 o -3 0 2 9.55 26.30 4.22 o -2 0 2 882.21 803.57 19.78 o -1 0 2 14974.20 15080.22 206.16 o 0 0 2 26584.99 26802.50 235.94 o 1 0 2 473.36 456.62 19.74 o 2 0 2 1364.74 1424.34 41.74 o 3 0 2 17661.89 18064.99 162.14 o 4 0 2 4664.46 4586.44 106.05 o 5 0 2 252.24 254.79 21.40 o 6 0 2 2.85 18.21 12.88 o 7 0 2 3764.85 3690.09 157.52 o 8 0 2 730.26 715.33 62.65 o 9 0 2 35.56 26.79 37.11 o -11 1 2 0.83 2.96 20.02 o -10 1 2 1048.42 1093.11 40.15 o -9 1 2 1579.83 1536.60 36.63 o -8 1 2 460.09 460.98 19.64 o -7 1 2 732.91 781.15 35.66 o -6 1 2 8866.79 8724.41 121.19 o -5 1 2 3016.76 2896.90 48.62 o -4 1 2 595.99 564.13 13.89 o -3 1 2 4415.91 4373.63 43.43 o -2 1 2 25440.64 25463.39 173.71 o -1 1 2 5775.22 6202.55 45.19 o 0 1 2 296.93 307.01 8.70 o 1 1 2 13950.54 14336.19 126.47 o 2 1 2 15073.43 15413.87 90.55 o 3 1 2 1740.24 1723.85 23.08 o 4 1 2 278.23 282.89 9.92 o 5 1 2 6385.12 6342.07 117.11 o 6 1 2 1969.12 1863.38 83.22 o 7 1 2 33.87 44.64 13.69 o 8 1 2 253.56 302.79 29.36 o 9 1 2 783.77 829.92 46.46 o -11 2 2 356.06 365.94 36.62 o -10 2 2 120.56 121.01 21.10 o -9 2 2 25.30 11.49 11.46 o -8 2 2 2297.46 2214.82 75.12 o -7 2 2 1036.11 1015.35 27.41 o -6 2 2 306.47 310.54 15.26 o -5 2 2 819.34 761.92 17.35 o -4 2 2 9871.00 9964.58 84.65 o -3 2 2 1964.12 1956.82 26.52 o -2 2 2 1452.12 1507.87 19.80 o -1 2 2 8269.12 8615.07 65.19 o 0 2 2 13430.47 14108.64 101.59 o 1 2 2 907.55 864.56 15.94 o 2 2 2 449.30 471.08 11.13 o 3 2 2 7167.58 7325.28 55.59 o 4 2 2 4450.50 4385.22 82.07 o 5 2 2 227.95 251.24 14.68 o 6 2 2 330.71 315.54 22.65 o 7 2 2 1798.86 1747.32 99.83 o 8 2 2 143.64 116.38 20.30 o 9 2 2 0.15 10.20 18.10 o -11 3 2 0.82 4.82 42.95 o -10 3 2 171.41 181.29 23.80 o -9 3 2 80.43 88.54 14.75 o -8 3 2 72.62 66.81 11.51 o -7 3 2 5.85 16.01 7.67 o -6 3 2 1607.90 1493.62 35.74 o -5 3 2 1264.35 1276.89 24.42 o -4 3 2 231.91 214.99 9.42 o -3 3 2 2610.39 2602.96 41.39 o -2 3 2 3943.88 3900.90 67.71 o -1 3 2 25.94 24.55 4.18 o 0 3 2 491.49 498.89 13.21 o 1 3 2 2849.86 2893.10 43.81 o 2 3 2 2345.56 2319.00 30.00 o 3 3 2 32.13 41.62 6.83 o 4 3 2 0.41 4.84 5.69 o 5 3 2 807.57 839.27 21.81 o 6 3 2 290.53 266.83 21.36 o 7 3 2 43.55 38.64 13.68 o 8 3 2 38.53 51.54 22.11 o 9 3 2 172.22 150.29 26.27 o -10 4 2 10.78 9.81 19.71 o -9 4 2 28.51 43.92 16.11 o -8 4 2 94.00 88.62 13.31 o -7 4 2 1.91 6.94 8.34 o -6 4 2 100.55 99.51 12.17 o -5 4 2 200.41 242.46 13.05 o -4 4 2 941.64 915.51 20.87 o -3 4 2 2359.03 2434.24 40.28 o -2 4 2 102.18 140.12 8.32 o -1 4 2 80.32 106.93 7.31 o 0 4 2 600.23 624.92 12.82 o 1 4 2 463.84 449.36 10.98 o 2 4 2 1493.17 1602.54 25.27 o 3 4 2 27.34 34.66 6.16 o 4 4 2 21.49 30.61 7.15 o 5 4 2 0.03 -3.94 6.41 o 6 4 2 20.14 11.20 10.07 o 7 4 2 123.15 114.61 19.35 o 8 4 2 11.58 2.87 16.69 o 9 4 2 21.04 19.24 20.24 o -10 5 2 156.54 172.20 30.47 o -9 5 2 193.97 233.62 24.97 o -8 5 2 94.25 129.71 15.91 o -7 5 2 50.24 40.99 11.40 o -6 5 2 1170.30 1135.44 34.06 o -5 5 2 476.02 488.87 16.24 o -4 5 2 10.33 9.03 4.84 o -3 5 2 786.02 765.42 20.12 o -2 5 2 1455.67 1380.58 29.75 o -1 5 2 169.38 176.34 11.42 o 0 5 2 216.41 225.63 10.01 o 1 5 2 860.11 837.72 16.15 o 2 5 2 2079.16 2046.69 30.55 o 3 5 2 174.85 197.92 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