#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180759 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/80/2008088.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_2008088_Fobs loop_ _publ_author_name 'Rei\&s, G. J.' 'Hegetschweiler, K.' 'Sander, J.' _publ_section_title ; 1,3-Diamino-5-ammonio-1,3,5-trideoxy-cis-inositol iodide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 123 _journal_page_last 126 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.338 _cell_angle_gamma 90.000 _cell_length_a 10.2987 _cell_length_b 10.1307 _cell_length_c 11.1151 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file jz1311sup2.hkl _cod_data_source_block jz1311 #BEGIN Tags that were not found in dictionaries: _shelx_title ' kaspark in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 4529.20 4237.61 34.89 o 6 0 0 13325.25 13198.27 221.36 o 8 0 0 1989.55 1989.76 90.78 o 10 0 0 7.47 7.63 5.17 o 3 1 0 222.89 302.88 7.31 o 4 1 0 9189.63 9172.25 54.58 o 5 1 0 2883.31 2676.01 33.46 o 6 1 0 2.92 13.90 5.28 o 7 1 0 4415.17 4526.97 78.18 o 8 1 0 365.76 360.46 5.87 o 9 1 0 50.19 42.39 3.75 o 10 1 0 474.93 451.65 5.21 o 11 1 0 485.12 426.64 5.60 o 2 2 0 1268.38 1362.42 13.23 o 3 2 0 23715.98 24763.46 524.83 o 4 2 0 2418.75 2452.94 20.64 o 5 2 0 5481.10 5424.65 55.35 o 6 2 0 85.21 85.71 5.23 o 7 2 0 1380.80 1275.40 14.32 o 8 2 0 240.88 270.29 5.87 o 9 2 0 3506.61 3372.31 53.50 o 10 2 0 19.64 20.03 4.00 o 1 3 0 6800.66 6782.00 150.46 o 2 3 0 7570.15 7277.81 152.44 o 3 3 0 3154.16 3589.96 77.70 o 4 3 0 3567.31 3235.13 61.08 o 5 3 0 1668.73 1699.46 19.22 o 6 3 0 5.19 12.11 5.02 o 7 3 0 1306.63 1283.54 29.27 o 8 3 0 1323.92 1348.25 23.61 o 9 3 0 11.46 11.96 4.72 o 10 3 0 1022.20 1080.21 16.27 o 0 4 0 9105.87 8636.73 407.75 o 1 4 0 273.84 299.71 11.20 o 2 4 0 6195.48 6282.64 96.95 o 3 4 0 5855.24 6337.55 137.40 o 4 4 0 265.70 163.32 6.96 o 5 4 0 5043.27 5688.30 131.32 o 6 4 0 6681.69 6816.98 128.04 o 7 4 0 6.63 11.67 4.32 o 8 4 0 1805.24 1897.97 30.85 o 9 4 0 663.63 730.91 9.33 o 10 4 0 197.59 178.59 7.24 o 1 5 0 13496.08 13511.48 286.36 o 2 5 0 102.83 72.52 7.12 o 3 5 0 268.00 280.83 9.13 o 4 5 0 3548.09 3583.50 168.10 o 5 5 0 6351.48 6377.55 145.40 o 6 5 0 736.77 796.73 15.57 o 7 5 0 2194.06 2337.14 43.81 o 8 5 0 353.02 310.17 12.53 o 9 5 0 375.70 396.76 11.85 o 10 5 0 160.49 126.92 7.83 o 0 6 0 3272.70 3332.31 180.22 o 1 6 0 3510.20 3527.42 124.38 o 2 6 0 2223.35 2367.67 97.39 o 3 6 0 6805.22 6658.33 264.80 o 4 6 0 1013.58 1072.14 46.29 o 5 6 0 608.07 624.92 19.06 o 6 6 0 1131.68 1279.20 41.98 o 7 6 0 145.40 120.42 5.00 o 8 6 0 257.51 284.77 7.06 o 9 6 0 678.28 698.99 14.56 o 1 7 0 78.99 79.80 6.35 o 2 7 0 4942.97 4954.87 239.64 o 3 7 0 151.44 153.25 9.97 o 4 7 0 5704.45 5944.00 194.09 o 5 7 0 1.63 3.34 5.09 o 6 7 0 102.28 122.96 7.44 o 7 7 0 0.06 2.90 6.91 o 8 7 0 1734.53 1748.16 70.17 o 9 7 0 4.51 2.88 6.76 o 0 8 0 2096.29 2041.14 82.93 o 1 8 0 2265.06 2200.89 69.27 o 2 8 0 1576.68 1550.06 99.89 o 3 8 0 4043.09 4078.30 222.26 o 4 8 0 1395.97 1379.55 69.08 o 5 8 0 242.97 304.90 7.96 o 6 8 0 1186.25 1221.60 81.99 o 7 8 0 148.44 119.77 5.44 o 8 8 0 309.68 257.40 6.40 o 1 9 0 4444.79 4502.27 146.98 o 2 9 0 126.94 123.13 11.68 o 3 9 0 36.39 33.88 7.46 o 4 9 0 166.57 202.76 8.04 o 5 9 0 2379.68 2325.50 98.61 o 6 9 0 60.11 57.69 5.94 o 7 9 0 779.31 759.89 65.59 o 0 10 0 2893.22 2869.21 179.97 o 1 10 0 274.08 246.61 9.59 o 2 10 0 730.64 808.10 26.06 o 3 10 0 926.64 944.05 20.56 o 4 10 0 5.57 6.69 6.51 o 5 10 0 177.64 155.90 6.11 o 6 10 0 2006.84 2034.81 24.75 o 1 11 0 108.10 131.12 6.55 o 2 11 0 1434.20 1339.27 70.65 o 3 11 0 2.47 5.09 7.08 o 4 11 0 1222.11 1277.01 12.29 o 0 12 0 388.36 352.52 22.30 o 1 12 0 186.18 175.75 9.21 o -11 0 1 674.73 683.20 23.78 o -9 0 1 4232.26 4101.40 129.55 o -7 0 1 26.54 42.98 5.92 o -5 0 1 7935.96 8038.44 104.81 o 3 0 1 11536.36 10681.24 502.76 o 5 0 1 1029.10 1062.41 22.75 o 7 0 1 2233.84 2247.03 14.88 o 9 0 1 2114.30 2176.71 23.63 o -11 1 1 159.96 145.86 4.65 o -10 1 1 2239.42 2168.33 59.08 o -9 1 1 403.54 420.23 7.90 o -8 1 1 141.16 135.07 5.25 o -7 1 1 4165.56 4138.51 50.07 o -6 1 1 3857.39 3904.70 40.96 o -5 1 1 2012.71 2005.30 24.88 o -4 1 1 7472.81 7475.94 98.75 o -3 1 1 2061.99 2221.13 22.11 o 2 1 1 20080.91 20146.01 2009.77 o 3 1 1 1080.50 1020.12 8.20 o 4 1 1 8580.33 8760.04 102.98 o 5 1 1 3539.17 3308.66 40.49 o 6 1 1 1722.82 1693.86 30.28 o 7 1 1 1440.55 1446.15 7.21 o 8 1 1 2206.00 2256.87 17.25 o 9 1 1 34.19 35.86 4.33 o 10 1 1 410.16 382.78 7.91 o -11 2 1 10.34 8.04 3.71 o -10 2 1 240.75 254.83 9.34 o -9 2 1 99.09 92.73 5.61 o -8 2 1 5324.28 5397.99 107.58 o -7 2 1 745.38 773.79 12.91 o -6 2 1 6832.02 6707.32 146.25 o -5 2 1 1181.79 1315.34 16.26 o -4 2 1 287.36 414.54 7.57 o -3 2 1 1314.35 1400.09 21.18 o 1 2 1 8802.92 8986.11 317.31 o 2 2 1 3931.66 4183.06 48.27 o 3 2 1 5.70 11.68 4.96 o 4 2 1 10073.96 9770.00 194.63 o 5 2 1 95.60 115.66 9.17 o 6 2 1 5548.63 5636.71 37.63 o 7 2 1 63.74 69.46 6.72 o 8 2 1 208.16 221.70 4.56 o 9 2 1 104.07 115.89 4.32 o 10 2 1 726.78 689.08 11.04 o -11 3 1 141.83 134.72 4.95 o -10 3 1 210.63 196.26 7.03 o -9 3 1 103.16 132.36 4.94 o -8 3 1 74.67 76.44 4.66 o -7 3 1 3331.73 3439.54 59.43 o -6 3 1 412.61 406.27 9.83 o -5 3 1 3188.50 3332.16 50.49 o -4 3 1 4105.04 4022.98 79.08 o -3 3 1 4995.58 5013.87 95.94 o -2 3 1 1857.25 1743.05 51.05 o 0 3 1 6976.39 7511.87 75.40 o 1 3 1 2754.22 2579.40 54.59 o 2 3 1 106.40 66.82 5.71 o 3 3 1 4485.44 4533.88 21.03 o 4 3 1 2047.23 2073.57 39.60 o 5 3 1 8544.99 8531.17 219.15 o 6 3 1 94.99 107.74 4.97 o 7 3 1 2683.92 2837.53 31.24 o 8 3 1 53.46 51.19 4.11 o 9 3 1 11.69 18.93 4.15 o 10 3 1 132.62 121.71 4.78 o -10 4 1 26.73 26.70 4.60 o -9 4 1 1456.71 1509.44 24.24 o -8 4 1 997.79 1087.37 20.88 o -7 4 1 48.24 83.44 5.31 o -6 4 1 807.41 867.31 15.62 o -5 4 1 7128.14 7529.01 222.60 o -4 4 1 578.27 593.10 11.63 o -3 4 1 12875.72 12507.45 454.52 o -2 4 1 50.60 50.49 8.42 o -1 4 1 176.80 159.92 6.76 o 0 4 1 6819.09 7297.41 73.55 o 1 4 1 23463.14 25392.02 1382.83 o 2 4 1 1120.92 1255.42 23.45 o 3 4 1 21505.94 22768.11 597.22 o 4 4 1 520.00 518.49 6.35 o 5 4 1 204.45 245.36 9.33 o 6 4 1 1113.08 1165.89 17.00 o 7 4 1 3478.20 3576.72 29.35 o 8 4 1 34.51 30.75 4.98 o 9 4 1 1970.17 1952.32 17.06 o 10 4 1 21.22 19.26 4.09 o -10 5 1 728.43 765.14 12.56 o -9 5 1 17.02 15.26 5.25 o -8 5 1 1331.33 1318.25 32.11 o -7 5 1 29.42 22.46 4.83 o -6 5 1 350.30 362.96 8.94 o -5 5 1 96.59 115.46 6.62 o -4 5 1 9088.82 8777.60 357.56 o -3 5 1 47.04 76.43 8.92 o -2 5 1 4937.21 4696.04 178.03 o -1 5 1 688.02 606.16 11.27 o 0 5 1 180.44 173.03 17.87 o 1 5 1 2696.39 2703.82 74.90 o 2 5 1 10785.25 10593.98 309.15 o 3 5 1 419.15 468.12 8.52 o 4 5 1 625.81 576.53 6.78 o 5 5 1 1178.75 1171.60 13.04 o 6 5 1 16.60 26.66 4.72 o 7 5 1 25.60 48.24 12.18 o 8 5 1 1909.30 1917.59 40.77 o 9 5 1 30.60 26.08 4.50 o -9 6 1 359.66 375.64 8.85 o -8 6 1 1896.66 1918.70 51.28 o -7 6 1 226.31 264.26 6.31 o -6 6 1 6343.55 6280.55 248.30 o -5 6 1 6976.41 7749.05 313.56 o -4 6 1 381.14 352.66 8.76 o -3 6 1 2405.95 2464.03 121.49 o -2 6 1 9491.45 9539.74 238.06 o -1 6 1 171.08 170.61 6.75 o 0 6 1 10122.30 10290.18 213.04 o 1 6 1 2895.68 3018.85 68.01 o 2 6 1 0.32 17.44 5.75 o 3 6 1 3866.33 4054.54 177.58 o 4 6 1 1806.07 1665.39 48.17 o 5 6 1 343.76 397.27 7.33 o 6 6 1 2891.22 2774.92 59.96 o 7 6 1 510.38 510.07 11.56 o 8 6 1 89.47 94.28 5.08 o 9 6 1 540.47 597.91 12.00 o -9 7 1 635.62 618.09 34.34 o -8 7 1 33.21 28.96 5.86 o -7 7 1 2412.46 2459.52 76.38 o -6 7 1 112.83 103.80 7.76 o -5 7 1 118.47 101.71 5.95 o -4 7 1 1260.48 1219.42 58.08 o -3 7 1 998.90 1029.56 65.67 o -2 7 1 647.11 646.72 25.09 o -1 7 1 5498.72 5290.74 151.12 o 0 7 1 114.45 146.53 6.75 o 1 7 1 2801.83 2872.14 83.63 o 2 7 1 283.94 282.12 8.91 o 3 7 1 499.81 466.33 17.17 o 4 7 1 3.19 24.44 6.05 o 5 7 1 4581.29 4833.99 47.48 o 6 7 1 0.77 1.90 6.11 o 7 7 1 798.39 873.96 9.05 o 8 7 1 86.24 62.80 6.33 o -8 8 1 894.06 913.25 49.89 o -7 8 1 9.35 0.90 5.84 o -6 8 1 1354.80 1405.87 65.88 o -5 8 1 1838.47 1769.89 92.89 o -4 8 1 179.58 213.30 13.84 o -3 8 1 237.15 231.92 16.71 o -2 8 1 6042.45 6470.83 360.03 o -1 8 1 6.43 13.06 6.14 o 0 8 1 3460.56 3572.11 123.23 o 1 8 1 3105.50 3022.45 94.71 o 2 8 1 11.78 26.24 6.50 o 3 8 1 1947.61 2071.26 13.63 o 4 8 1 1238.23 1287.14 10.75 o 5 8 1 4.92 12.56 5.45 o 6 8 1 1588.67 1692.25 12.36 o 7 8 1 574.25 527.15 18.81 o -7 9 1 1.71 1.69 5.83 o -6 9 1 1012.81 1053.41 26.57 o -5 9 1 86.61 79.33 8.73 o -4 9 1 3916.95 3798.35 164.43 o -3 9 1 299.55 282.14 28.49 o -2 9 1 683.04 688.29 44.17 o -1 9 1 107.58 87.06 6.45 o 0 9 1 1036.39 1047.40 40.70 o 1 9 1 214.26 232.19 6.56 o 2 9 1 3796.78 3815.04 61.62 o 3 9 1 26.57 28.29 5.96 o 4 9 1 1392.90 1593.25 14.20 o 5 9 1 4.57 3.07 6.84 o 6 9 1 6.03 7.14 5.09 o -6 10 1 104.09 86.14 9.07 o -5 10 1 758.67 850.67 40.42 o -4 10 1 17.51 23.99 6.10 o -3 10 1 3553.38 3470.19 241.01 o -2 10 1 149.68 144.60 8.42 o -1 10 1 251.08 232.76 10.95 o 0 10 1 287.52 276.89 10.69 o 1 10 1 1111.37 1114.70 41.66 o 2 10 1 78.65 82.12 7.40 o 3 10 1 2278.02 2393.03 82.46 o 4 10 1 154.78 148.01 7.58 o 5 10 1 17.96 25.52 6.24 o -4 11 1 89.35 105.71 7.95 o -3 11 1 385.72 398.94 18.49 o -2 11 1 55.82 56.03 8.66 o -1 11 1 3446.70 3226.75 126.30 o 0 11 1 325.63 292.62 12.18 o 1 11 1 954.06 933.17 37.43 o 2 11 1 40.54 46.87 7.27 o 3 11 1 327.85 273.16 12.18 o 4 11 1 55.80 51.94 6.17 o 0 12 1 1023.84 964.86 39.87 o -10 0 2 1807.95 1744.05 30.34 o -8 0 2 5161.89 5240.24 251.03 o -6 0 2 7507.27 7604.23 121.12 o -4 0 2 5046.96 4855.07 52.09 o 2 0 2 2545.67 2536.85 21.20 o 4 0 2 18380.45 18999.13 231.82 o 6 0 2 2478.34 2506.89 15.92 o 8 0 2 111.10 123.82 6.18 o 10 0 2 1902.65 1618.54 11.74 o -11 1 2 25.69 22.54 4.60 o -10 1 2 363.96 374.99 7.63 o -9 1 2 726.51 764.35 14.42 o -8 1 2 348.95 378.28 6.27 o -7 1 2 2109.08 2124.87 30.83 o -6 1 2 1109.80 1048.77 17.61 o -5 1 2 1070.62 1135.58 14.59 o -4 1 2 2619.04 2496.41 18.82 o -3 1 2 8077.92 7893.88 47.35 o 1 1 2 2168.35 2079.64 11.56 o 2 1 2 7027.42 6965.84 60.02 o 3 1 2 4687.61 4557.16 54.16 o 4 1 2 88.81 79.79 4.48 o 5 1 2 3923.93 3910.20 60.81 o 6 1 2 563.29 585.99 5.52 o 7 1 2 811.08 814.28 6.17 o 8 1 2 1278.78 1265.19 12.90 o 9 1 2 86.24 87.20 5.85 o 10 1 2 15.32 11.41 3.57 o -11 2 2 1388.17 1326.43 29.48 o -10 2 2 203.24 206.79 6.10 o -9 2 2 554.51 564.11 12.57 o -8 2 2 2681.91 2812.51 47.30 o -7 2 2 2386.45 2527.41 45.08 o -6 2 2 4.63 8.73 6.28 o -5 2 2 23349.11 24429.02 451.78 o -4 2 2 2133.65 2318.09 24.30 o -3 2 2 13010.16 13742.61 121.62 o -2 2 2 5600.23 5607.53 42.70 o -1 2 2 2299.73 2199.51 15.59 o 0 2 2 1023.41 1016.37 9.85 o 2 2 2 62.06 73.42 5.66 o 3 2 2 7388.45 7707.86 173.60 o 4 2 2 859.11 830.40 8.33 o 5 2 2 79.41 65.12 4.17 o 6 2 2 487.41 531.89 5.78 o 7 2 2 4901.15 5117.97 15.84 o 8 2 2 214.81 206.51 4.46 o 9 2 2 1371.49 1363.15 18.60 o -11 3 2 32.82 29.52 4.31 o -10 3 2 2008.62 1999.19 50.95 o -9 3 2 1000.59 996.01 27.02 o -8 3 2 0.42 16.93 5.30 o -7 3 2 984.02 937.75 20.10 o -6 3 2 6493.07 6643.75 101.90 o -5 3 2 160.70 133.46 7.09 o -4 3 2 8853.01 8736.56 119.28 o -3 3 2 11547.21 12384.21 160.75 o -2 3 2 234.85 217.34 8.74 o -1 3 2 5319.06 5380.80 42.67 o 0 3 2 4737.16 4416.80 100.07 o 1 3 2 2398.93 2616.12 26.90 o 2 3 2 8421.00 7875.55 34.34 o 3 3 2 4730.85 4725.83 77.56 o 4 3 2 996.41 1051.82 13.09 o 5 3 2 2178.12 2159.17 18.07 o 6 3 2 2136.43 2126.39 18.29 o 7 3 2 206.18 206.79 4.63 o 8 3 2 1226.93 1247.82 16.64 o 9 3 2 194.51 183.92 5.05 o -11 4 2 346.92 349.03 14.86 o -10 4 2 753.15 731.80 28.27 o -9 4 2 69.32 75.83 4.48 o -8 4 2 6272.92 6344.90 186.47 o -7 4 2 500.68 574.07 15.20 o -6 4 2 3324.80 3286.48 78.24 o -5 4 2 1735.64 1805.29 32.12 o -4 4 2 1929.67 2071.32 39.26 o -3 4 2 1546.36 1647.07 26.05 o -2 4 2 13645.56 13963.08 170.68 o -1 4 2 2695.65 2759.14 26.30 o 0 4 2 6774.54 6860.68 84.20 o 1 4 2 1218.51 1212.51 17.74 o 2 4 2 164.43 110.96 5.21 o 3 4 2 1747.78 1952.61 17.18 o 4 4 2 5383.26 5082.74 42.22 o 5 4 2 306.03 280.50 5.93 o 6 4 2 1484.14 1550.89 16.09 o 7 4 2 261.98 276.33 4.66 o 8 4 2 219.01 199.60 5.13 o 9 4 2 175.57 180.03 4.91 o -10 5 2 203.34 161.71 6.70 o -9 5 2 973.94 1034.72 26.92 o -8 5 2 19.18 26.35 5.14 o -7 5 2 2967.72 3143.19 60.63 o -6 5 2 1858.95 1877.22 53.11 o -5 5 2 371.42 448.93 14.08 o -4 5 2 1511.57 1450.06 41.37 o -3 5 2 5947.88 6116.63 197.59 o -2 5 2 57.49 65.56 6.83 o -1 5 2 13000.79 13451.26 252.15 o 0 5 2 478.08 447.93 7.59 o 1 5 2 418.21 519.15 15.20 o 2 5 2 257.30 224.96 5.97 o 3 5 2 4515.63 4440.24 31.16 o 4 5 2 23.22 26.17 5.29 o 5 5 2 6773.86 7086.74 65.16 o 6 5 2 235.63 218.78 5.16 o 7 5 2 393.32 423.35 5.61 o 8 5 2 166.57 149.08 4.40 o 9 5 2 218.90 210.38 5.50 o -10 6 2 75.29 75.43 5.30 o -9 6 2 582.70 565.13 16.06 o -8 6 2 1352.31 1441.62 40.34 o -7 6 2 636.17 670.87 9.46 o -6 6 2 502.96 505.63 19.75 o -5 6 2 2869.38 2753.83 73.50 o -4 6 2 60.97 73.62 7.50 o -3 6 2 1153.18 1009.14 257.63 o -2 6 2 5159.31 5399.09 114.53 o -1 6 2 2848.76 2961.36 61.12 o 0 6 2 4763.11 5291.92 96.32 o 1 6 2 5806.23 5701.48 126.27 o 2 6 2 73.38 61.59 5.15 o 3 6 2 3957.13 4024.20 83.41 o 4 6 2 1588.08 1641.72 22.19 o 5 6 2 325.98 289.36 6.53 o 6 6 2 1140.11 1197.49 10.26 o 7 6 2 1077.36 1075.30 7.74 o 8 6 2 10.87 10.91 4.31 o -9 7 2 12.71 4.32 5.83 o -8 7 2 10.69 16.62 5.31 o -7 7 2 21.88 18.91 5.34 o -6 7 2 2030.84 2101.79 78.06 o -5 7 2 348.46 356.72 23.10 o -4 7 2 8365.88 8201.77 340.40 o -3 7 2 23.00 24.41 7.25 o -2 7 2 274.38 281.29 8.66 o -1 7 2 86.18 77.61 6.19 o 0 7 2 6747.66 6971.39 164.45 o 1 7 2 30.01 36.59 4.70 o 2 7 2 7793.43 8182.10 200.64 o 3 7 2 22.11 23.11 6.46 o 4 7 2 500.73 531.06 7.78 o 5 7 2 169.78 171.31 6.22 o 6 7 2 1345.72 1321.16 16.67 o 7 7 2 16.54 14.44 4.38 o 8 7 2 1165.64 1190.69 30.10 o -8 8 2 1150.55 1002.63 51.11 o -7 8 2 203.00 233.94 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