#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211122.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_2211122_Fobs loop_ _publ_author_name 'Zhu, Chun-Yuan' 'Li, Yan-Tuan' 'Wu, Zhi-Yong' 'Jiang, Man' _publ_section_title ; Tris(propane-1,3-diammonium) decavanadate 5.5-hydrate ; _journal_coeditor_code LN3021 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3092 _journal_page_last m3095 _journal_volume 62 _journal_year 2006 _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 95.609 _cell_angle_gamma 90.000 _cell_length_a 14.1206 _cell_length_b 14.4900 _cell_length_c 18.7325 _exptl_crystal_F_000 2564.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file ln3021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb5003p in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.21 _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 82.07 238.74 24.07 o 2 0 0 173736.64 160233.36 989.14 o 3 0 0 7.55 99.64 39.95 o 4 0 0 123573.36 123875.88 1019.94 o 5 0 0 1024.90 838.48 104.45 o 6 0 0 77852.88 83709.59 1012.24 o 7 0 0 66249.00 71616.09 1012.72 o 8 0 0 47.11 69.31 56.80 o 9 0 0 122.89 105.89 69.31 o 10 0 0 13.24 58.72 65.94 o 11 0 0 760.75 794.20 172.80 o 12 0 0 177.30 200.23 122.74 o 13 0 0 2823.60 2718.09 292.65 o 14 0 0 439.59 416.35 109.26 o 15 0 0 388.31 579.52 130.44 o 16 0 0 2933.20 2849.97 237.30 o 1 1 0 81.77 80.72 11.26 o 2 1 0 295.22 272.97 23.35 o 3 1 0 119.57 137.98 24.46 o 4 1 0 6802.79 7048.28 138.42 o 5 1 0 664.04 795.87 73.86 o 6 1 0 130.83 194.23 48.68 o 7 1 0 14.21 22.89 33.31 o 8 1 0 2247.63 2377.13 143.48 o 9 1 0 3125.17 3177.25 176.68 o 10 1 0 143.43 151.02 52.94 o 11 1 0 765.39 830.14 97.45 o 12 1 0 1174.33 1133.46 116.51 o 13 1 0 16.48 54.66 50.46 o 14 1 0 92.79 130.36 65.73 o 15 1 0 69.82 131.53 64.09 o 16 1 0 119.22 203.73 77.48 o 0 2 0 217507.64 198010.77 794.20 o 1 2 0 963.22 939.35 44.04 o 2 2 0 11181.08 10424.07 307.98 o 3 2 0 7501.82 7920.03 130.45 o 4 2 0 43276.87 47134.48 1339.79 o 5 2 0 7275.13 7322.31 185.55 o 6 2 0 6957.01 7374.37 425.74 o 7 2 0 1122.85 1118.22 80.07 o 8 2 0 1100.04 1101.56 86.59 o 9 2 0 71559.69 74379.84 673.08 o 10 2 0 1168.49 1099.56 102.00 o 11 2 0 11102.19 11286.42 294.78 o 12 2 0 930.09 945.95 205.05 o 13 2 0 800.00 647.94 124.18 o 14 2 0 190.73 151.46 84.23 o 15 2 0 1129.07 1160.29 169.51 o 16 2 0 147.06 227.90 107.55 o 1 3 0 95.13 113.13 19.02 o 2 3 0 125.49 160.89 23.43 o 3 3 0 14381.49 15959.71 232.84 o 4 3 0 1487.13 1439.85 67.74 o 5 3 0 6239.04 5799.45 179.78 o 6 3 0 2.27 17.71 22.33 o 7 3 0 329.95 392.41 54.30 o 8 3 0 23.79 106.41 37.47 o 9 3 0 9881.34 9602.77 246.17 o 10 3 0 4546.97 4694.77 313.59 o 11 3 0 948.03 1017.62 104.48 o 12 3 0 161.26 209.45 66.53 o 13 3 0 239.62 223.92 70.84 o 14 3 0 34.85 86.66 71.24 o 15 3 0 192.85 223.10 91.54 o 16 3 0 4290.10 4313.42 291.78 o 0 4 0 118011.17 116991.37 668.09 o 1 4 0 6.87 30.74 17.53 o 2 4 0 48211.66 51815.77 479.65 o 3 4 0 274.91 318.61 33.23 o 4 4 0 508.30 351.79 37.31 o 5 4 0 10.28 90.84 26.82 o 6 4 0 7.43 15.40 25.62 o 7 4 0 1899.73 1693.15 95.69 o 8 4 0 105.19 150.58 46.01 o 9 4 0 30673.32 31116.54 591.19 o 10 4 0 2527.50 2734.27 144.39 o 11 4 0 2360.68 2431.47 152.10 o 12 4 0 223.69 146.19 60.77 o 13 4 0 4178.34 3812.64 406.00 o 14 4 0 23.86 23.50 63.46 o 15 4 0 133.79 178.97 91.05 o 16 4 0 1011.31 991.41 173.93 o 1 5 0 2049.35 2038.62 70.98 o 2 5 0 4926.12 5292.83 112.79 o 3 5 0 6928.59 7108.33 136.08 o 4 5 0 3499.39 3350.84 99.49 o 5 5 0 892.75 744.01 55.72 o 6 5 0 696.39 739.04 76.29 o 7 5 0 2814.78 2837.02 149.21 o 8 5 0 468.27 504.15 68.91 o 9 5 0 6280.75 6354.67 205.41 o 10 5 0 3103.17 3265.67 157.03 o 11 5 0 97.12 122.94 51.87 o 12 5 0 4095.03 3422.04 231.93 o 13 5 0 1446.35 1505.05 181.78 o 14 5 0 675.87 677.32 139.60 o 15 5 0 860.53 1098.10 170.89 o 16 5 0 1833.52 2023.41 231.02 o 0 6 0 119223.39 122950.74 822.12 o 1 6 0 6168.66 6124.59 158.60 o 2 6 0 21056.23 21331.42 246.26 o 3 6 0 167.30 142.89 30.40 o 4 6 0 547.83 485.59 48.43 o 5 6 0 384.69 370.42 45.36 o 6 6 0 521.28 393.73 67.63 o 7 6 0 2743.68 2576.32 141.99 o 8 6 0 91.71 110.47 45.94 o 9 6 0 150.06 215.82 56.26 o 10 6 0 53.63 66.56 43.83 o 11 6 0 642.74 728.44 125.28 o 12 6 0 2773.75 2623.13 207.95 o 13 6 0 3217.74 3110.59 234.60 o 14 6 0 62.69 113.57 77.14 o 15 6 0 702.58 704.53 151.77 o 1 7 0 1066.08 1086.38 66.80 o 2 7 0 1701.27 1651.50 76.88 o 3 7 0 5.98 25.09 20.15 o 4 7 0 58.61 78.42 33.69 o 5 7 0 4173.90 4036.81 166.92 o 6 7 0 244.27 258.14 45.93 o 7 7 0 24718.67 24975.01 508.53 o 8 7 0 2.43 -21.70 41.39 o 9 7 0 2.06 55.95 40.67 o 10 7 0 1280.63 1305.08 158.65 o 11 7 0 393.66 373.07 103.75 o 12 7 0 11426.03 12372.82 452.73 o 13 7 0 2088.50 2252.09 226.91 o 14 7 0 9595.18 9516.49 424.95 o 15 7 0 131.87 140.46 97.14 o 0 8 0 17045.01 18058.65 362.44 o 1 8 0 12915.82 13782.43 225.28 o 2 8 0 926.47 889.88 86.88 o 3 8 0 7149.73 7026.95 166.46 o 4 8 0 3515.59 3647.03 123.68 o 5 8 0 1141.00 1123.38 101.66 o 6 8 0 8110.54 7748.95 191.97 o 7 8 0 235.09 357.68 63.37 o 8 8 0 6973.09 6815.57 293.39 o 9 8 0 209.17 208.66 81.74 o 10 8 0 138.96 86.35 72.53 o 11 8 0 5182.86 4838.87 283.99 o 12 8 0 6453.33 6608.76 341.42 o 13 8 0 42.90 21.62 71.57 o 14 8 0 3370.75 3302.98 271.84 o 1 9 0 2357.15 2270.46 99.24 o 2 9 0 948.14 915.69 72.99 o 3 9 0 13821.12 13944.47 355.22 o 4 9 0 3252.97 3142.31 122.41 o 5 9 0 1151.87 1114.84 124.93 o 6 9 0 3549.83 3624.13 139.23 o 7 9 0 1823.90 1711.00 133.30 o 8 9 0 622.96 590.90 114.42 o 9 9 0 12340.04 12339.84 625.25 o 10 9 0 579.20 529.68 116.65 o 11 9 0 37.77 57.50 71.20 o 12 9 0 1262.47 1206.95 178.21 o 13 9 0 758.55 833.78 160.06 o 14 9 0 1839.35 1772.37 224.78 o 0 10 0 0.26 32.25 36.58 o 1 10 0 24448.90 25117.73 339.57 o 2 10 0 256.12 348.06 53.42 o 3 10 0 45473.32 48081.29 1088.78 o 4 10 0 2343.97 2200.14 109.61 o 5 10 0 4729.72 4913.59 162.89 o 6 10 0 804.59 963.68 108.27 o 7 10 0 291.48 335.53 77.18 o 8 10 0 4339.34 4077.11 295.54 o 9 10 0 615.54 577.57 120.61 o 10 10 0 2740.16 2991.85 422.37 o 11 10 0 2201.50 2435.03 219.01 o 12 10 0 325.00 393.16 124.40 o 13 10 0 0.71 22.08 81.87 o 1 11 0 1896.93 1809.76 128.52 o 2 11 0 1294.08 1331.87 122.50 o 3 11 0 5274.64 5381.14 195.18 o 4 11 0 2108.69 2218.09 114.42 o 5 11 0 191.97 263.78 68.30 o 6 11 0 3215.80 3067.86 173.36 o 7 11 0 628.31 529.06 91.97 o 8 11 0 5836.74 5966.46 303.49 o 9 11 0 4113.66 4208.07 266.15 o 10 11 0 187.20 267.79 111.67 o 11 11 0 70.36 118.83 78.57 o 12 11 0 43.63 123.78 83.54 o 13 11 0 25.83 132.05 109.02 o 0 12 0 717.75 655.09 108.30 o 1 12 0 0.76 -4.45 30.58 o 2 12 0 71.83 119.96 43.39 o 3 12 0 372.20 497.67 68.32 o 4 12 0 27.35 112.61 49.50 o 5 12 0 24.31 68.59 52.49 o 6 12 0 663.05 677.74 102.55 o 7 12 0 1360.93 1272.10 135.20 o 8 12 0 895.38 994.12 155.15 o 9 12 0 21.78 47.53 65.18 o 10 12 0 10.64 47.61 69.73 o 11 12 0 112.98 175.19 89.97 o 12 12 0 1401.05 1503.55 207.26 o 1 13 0 201.27 222.13 55.58 o 2 13 0 1152.41 1333.23 103.75 o 3 13 0 1133.31 1033.70 118.05 o 4 13 0 263.21 232.91 69.27 o 5 13 0 2468.39 2411.43 162.58 o 6 13 0 8701.52 9325.23 320.13 o 7 13 0 2361.78 2238.44 168.57 o 8 13 0 6986.32 6893.41 290.31 o 9 13 0 756.09 1001.40 165.22 o 10 13 0 438.39 427.75 161.01 o 11 13 0 149.01 238.84 97.44 o 0 14 0 552.03 609.37 114.56 o 1 14 0 2092.95 2119.81 123.72 o 2 14 0 4960.93 4715.69 218.06 o 3 14 0 300.72 326.26 84.30 o 4 14 0 2473.94 2535.88 169.91 o 5 14 0 764.24 799.90 116.77 o 6 14 0 5628.72 5879.61 413.90 o 7 14 0 132.23 207.75 77.06 o 8 14 0 5550.70 6167.66 347.04 o 9 14 0 531.68 721.33 152.41 o 10 14 0 1957.77 1900.84 224.26 o 1 15 0 119.86 110.04 60.54 o 2 15 0 851.11 871.59 117.56 o 3 15 0 2611.77 2626.61 175.17 o 4 15 0 821.19 901.48 120.95 o 5 15 0 368.72 313.81 85.18 o 6 15 0 2575.73 2510.92 189.27 o 7 15 0 188.47 234.14 77.82 o 8 15 0 3111.92 3053.66 215.50 o 0 16 0 231.89 270.99 149.69 o 1 16 0 1014.09 1272.11 182.84 o 2 16 0 1548.62 1596.98 158.39 o 3 16 0 577.84 762.22 119.57 o 4 16 0 360.74 453.57 100.87 o 5 16 0 1878.45 1966.44 178.69 o 6 16 0 197.14 254.26 86.03 o 1 17 0 723.33 812.36 159.11 o 2 17 0 373.20 742.58 158.26 o 3 17 0 3511.24 4255.78 297.79 o -16 1 1 128.60 129.57 62.41 o -15 1 1 479.29 587.85 173.52 o -14 1 1 82.76 102.72 59.57 o -13 1 1 463.87 559.27 145.60 o -12 1 1 1239.56 1240.21 120.47 o -11 1 1 35.89 91.61 42.60 o -10 1 1 19957.06 20570.42 807.68 o -9 1 1 310.59 297.61 55.71 o -8 1 1 3074.45 3102.93 131.26 o -7 1 1 7043.59 7133.40 362.20 o -6 1 1 2115.90 1739.81 123.46 o -5 1 1 661.53 751.44 57.35 o -4 1 1 34030.82 37878.48 439.22 o -3 1 1 11387.27 12282.59 368.70 o -2 1 1 252.91 285.99 22.65 o -1 1 1 207004.59 186631.05 5920.40 o 0 1 1 0.33 54.14 8.42 o 1 1 1 320591.06 237116.30 3018.16 o 2 1 1 1017.29 1086.47 42.11 o 3 1 1 9035.93 9308.66 142.48 o 4 1 1 29258.31 32469.86 447.40 o 5 1 1 14634.34 13817.93 275.12 o 6 1 1 48416.40 51717.59 577.86 o 7 1 1 96875.88 105376.82 1211.28 o 8 1 1 18722.80 19298.67 407.30 o 9 1 1 1569.68 1760.27 240.43 o 10 1 1 8205.78 8409.41 245.44 o 11 1 1 461.64 519.10 85.29 o 12 1 1 3123.62 3021.11 167.50 o 13 1 1 1706.69 1735.80 154.99 o 14 1 1 2510.65 2714.93 175.50 o 15 1 1 2199.32 2343.56 176.82 o 16 1 1 2812.82 2888.73 171.25 o -16 2 1 14.05 99.74 71.50 o -15 2 1 730.60 771.19 144.46 o -14 2 1 97.78 82.57 63.74 o -13 2 1 151.76 146.79 61.95 o -12 2 1 88.07 174.43 60.99 o -11 2 1 289.68 307.23 69.79 o -10 2 1 3908.65 3858.72 164.57 o -9 2 1 253.06 246.41 54.87 o -8 2 1 2025.56 1974.10 164.13 o -7 2 1 986.54 964.19 146.57 o -6 2 1 226.00 204.94 38.97 o -5 2 1 449.22 466.82 47.49 o -4 2 1 9429.09 9387.14 172.56 o -3 2 1 10.66 -10.28 14.67 o -2 2 1 2210.92 2325.43 111.43 o -1 2 1 2428.93 2754.88 104.93 o 0 2 1 3187.28 3815.27 60.39 o 1 2 1 896.53 862.89 64.86 o 2 2 1 178.52 251.31 24.35 o 3 2 1 1133.55 1078.23 76.05 o 4 2 1 13523.56 14451.57 275.80 o 5 2 1 6530.29 6628.67 152.93 o 6 2 1 10264.13 10587.25 441.38 o 7 2 1 9707.53 10464.14 305.65 o 8 2 1 16214.36 16630.81 303.75 o 9 2 1 156.49 181.09 50.06 o 10 2 1 11005.67 10996.98 279.67 o 11 2 1 64.91 124.55 54.59 o 12 2 1 1181.51 1267.94 121.73 o 13 2 1 73.45 86.65 59.20 o 14 2 1 720.22 682.21 107.49 o 15 2 1 2.31 31.05 54.95 o 16 2 1 2298.57 2541.30 237.99 o -16 3 1 3895.89 3988.60 282.69 o -15 3 1 468.55 397.24 114.69 o -14 3 1 1290.43 1562.56 183.53 o -13 3 1 25.07 59.31 57.75 o -12 3 1 1856.96 1439.66 126.47 o -11 3 1 1343.38 1692.40 235.85 o -10 3 1 28671.64 30609.22 684.46 o -9 3 1 19887.86 19833.20 364.37 o -8 3 1 15973.71 16449.13 294.80 o -7 3 1 1565.89 1657.86 94.10 o -6 3 1 9322.38 8874.29 373.27 o -5 3 1 368.16 306.98 40.03 o -4 3 1 16214.22 15283.19 658.22 o -3 3 1 36799.27 39037.57 906.35 o -2 3 1 403.62 413.87 44.04 o -1 3 1 6477.41 7018.97 160.04 o 0 3 1 36.91 104.45 18.71 o 1 3 1 12010.93 12382.76 111.35 o 2 3 1 2826.56 2931.31 73.03 o 3 3 1 136517.41 137456.72 1184.33 o 4 3 1 5983.18 5442.55 192.05 o 5 3 1 926.64 847.28 61.54 o 6 3 1 282.55 282.32 46.00 o 7 3 1 3473.28 3287.29 130.51 o 8 3 1 6224.24 6244.93 191.03 o 9 3 1 50.18 14.87 35.84 o 10 3 1 47609.03 50465.25 595.25 o 11 3 1 638.99 668.11 129.96 o 12 3 1 49.36 40.21 50.12 o 13 3 1 983.58 1071.26 121.80 o 14 3 1 23.11 16.10 56.47 o 15 3 1 1431.99 1498.76 188.05 o 16 3 1 4784.87 4689.53 305.79 o -16 4 1 1571.81 1854.28 219.38 o -15 4 1 1631.64 1614.77 198.80 o -14 4 1 100.19 135.19 76.49 o -13 4 1 1043.38 847.86 139.39 o -12 4 1 613.82 624.01 121.19 o -11 4 1 4306.52 4744.90 297.95 o -10 4 1 5966.16 5719.52 200.18 o -9 4 1 12342.61 12342.43 276.17 o -8 4 1 1719.71 1798.25 102.78 o -7 4 1 3668.68 3660.49 134.77 o -6 4 1 1394.56 1304.05 123.46 o -5 4 1 657.14 475.90 48.12 o -4 4 1 1676.91 1091.64 155.95 o -3 4 1 20648.27 21184.31 238.50 o -2 4 1 10717.72 10571.33 141.28 o -1 4 1 21017.72 23828.83 229.72 o 0 4 1 209.09 272.13 30.08 o 1 4 1 47347.71 51386.99 258.10 o 2 4 1 1430.55 1467.75 45.76 o 3 4 1 19546.58 19238.30 278.32 o 4 4 1 26.90 21.99 18.20 o 5 4 1 400.81 332.93 44.83 o 6 4 1 2640.08 2496.13 108.73 o 7 4 1 1544.04 1506.36 92.63 o 8 4 1 625.26 539.61 79.90 o 9 4 1 0.10 9.90 33.44 o 10 4 1 4113.38 4177.46 177.97 o 11 4 1 175.23 182.62 59.91 o 12 4 1 4162.83 3499.77 210.34 o 13 4 1 774.69 920.00 115.21 o 14 4 1 1.39 46.90 65.72 o 15 4 1 205.62 233.74 101.86 o 16 4 1 526.00 746.08 158.96 o -16 5 1 1132.12 1291.44 191.72 o -15 5 1 2303.19 2361.84 236.54 o -14 5 1 1554.63 1463.38 186.52 o -13 5 1 54.81 86.42 67.72 o -12 5 1 1922.51 1752.59 183.94 o -11 5 1 1086.47 1076.19 158.60 o -10 5 1 10568.71 11114.47 278.13 o -9 5 1 7552.36 7345.14 215.17 o -8 5 1 1.01 5.46 30.42 o -7 5 1 8113.34 8099.93 198.64 o -6 5 1 32.75 22.84 24.12 o -5 5 1 1244.25 879.93 102.76 o -4 5 1 1498.77 1269.44 60.95 o -3 5 1 6967.29 6933.98 130.39 o -2 5 1 1174.89 1242.09 56.65 o -1 5 1 3028.52 2812.02 81.81 o 0 5 1 10068.74 10246.72 152.81 o 1 5 1 394.86 367.63 32.49 o 2 5 1 1778.22 1782.97 52.71 o 3 5 1 4833.23 4464.33 144.55 o 4 5 1 87.52 56.60 21.13 o 5 5 1 895.37 918.77 82.23 o 6 5 1 1471.87 1314.86 157.88 o 7 5 1 3258.50 3166.21 153.06 o 8 5 1 10.17 11.02 32.37 o 9 5 1 281.75 356.67 67.15 o 10 5 1 3595.99 3514.01 166.07 o 11 5 1 12.47 28.19 44.27 o 12 5 1 2738.91 2656.13 163.85 o 13 5 1 1763.60 2056.03 196.00 o 14 5 1 1330.33 1210.19 173.54 o 15 5 1 93.60 216.89 92.21 o 16 5 1 252.11 297.15 109.18 o -15 6 1 202.48 226.13 104.71 o -14 6 1 1355.18 1291.67 178.66 o -13 6 1 8774.19 8887.77 387.42 o -12 6 1 1661.05 1642.42 181.41 o -11 6 1 136.59 147.47 71.58 o -10 6 1 52.49 66.92 58.85 o -9 6 1 1887.71 1835.98 117.77 o -8 6 1 22017.40 23606.72 369.44 o -7 6 1 413.76 499.84 63.36 o -6 6 1 45466.44 48020.55 486.61 o -5 6 1 502.48 503.40 49.58 o -4 6 1 406.70 509.39 47.51 o -3 6 1 1478.51 1347.13 72.44 o -2 6 1 2844.97 2771.96 136.70 o -1 6 1 25578.32 27555.13 272.14 o 0 6 1 17307.99 18282.91 308.29 o 1 6 1 11209.59 12739.98 335.73 o 2 6 1 4742.36 4526.62 85.31 o 3 6 1 7644.76 7688.94 155.34 o 4 6 1 3670.27 3545.15 111.52 o 5 6 1 417.70 368.67 46.39 o 6 6 1 940.14 911.30 80.11 o 7 6 1 1833.01 1762.86 106.15 o 8 6 1 1282.36 1225.09 99.57 o 9 6 1 20.17 10.36 33.98 o 10 6 1 460.69 559.93 81.74 o 11 6 1 785.11 863.11 103.47 o 12 6 1 670.32 746.80 132.06 o 13 6 1 2582.85 2440.51 214.25 o 14 6 1 191.39 265.60 101.61 o 15 6 1 851.94 1018.07 169.48 o -15 7 1 1375.00 1136.68 184.76 o -14 7 1 639.54 724.78 150.82 o -13 7 1 684.68 796.22 151.83 o -12 7 1 40.16 97.72 68.67 o -11 7 1 3139.86 3048.34 222.09 o -10 7 1 747.95 646.07 117.24 o -9 7 1 1539.15 1531.15 172.56 o -8 7 1 8385.92 9046.80 255.11 o -7 7 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