#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216252.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_2216252_Fobs loop_ _publ_author_name 'Zhou, Jing' 'Zhou, Hui' 'Chen, Chun-Ling' 'Li, Ming-Xue' _publ_section_title ; 1,5:1',5'-Bis[1,1'-(ferrocene-1,1'-diyl)diethylidyne]dicarbonohydrazide dihydrate ; _journal_coeditor_code BH2142 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2961 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.576 _cell_angle_gamma 90.000 _cell_length_a 28.7077 _cell_length_b 7.9756 _cell_length_c 15.3051 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bh2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tmp in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.38 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 729.95 756.92 50.22 o 4 0 0 3779.64 4066.81 162.62 o 6 0 0 65193.46 69606.98 865.74 o 8 0 0 5662.77 5876.34 125.78 o 10 0 0 143.51 130.63 45.44 o 12 0 0 3160.03 3031.28 254.70 o 14 0 0 19590.54 19750.54 662.46 o 16 0 0 7179.71 6794.37 431.67 o 18 0 0 6781.77 4435.11 377.86 o 20 0 0 2149.41 1898.88 290.57 o 22 0 0 4071.17 3843.21 406.56 o 24 0 0 799.45 703.18 158.81 o 26 0 0 1503.79 1406.23 326.45 o 28 0 0 862.11 1082.17 340.79 o 1 1 0 4713.46 4615.92 107.29 o 3 1 0 53225.08 61278.70 743.19 o 5 1 0 13606.47 14216.65 249.23 o 7 1 0 45.06 32.35 41.07 o 9 1 0 863.20 794.43 70.15 o 11 1 0 6116.10 5763.90 149.12 o 13 1 0 1332.37 1357.64 78.51 o 15 1 0 2047.40 2246.08 103.00 o 17 1 0 2353.63 1980.17 145.79 o 19 1 0 3159.36 3196.03 228.52 o 21 1 0 1824.55 1801.28 162.08 o 23 1 0 1254.99 998.90 182.18 o 25 1 0 2019.11 2226.75 258.78 o 27 1 0 93.78 102.94 143.22 o 0 2 0 58478.49 63873.26 823.89 o 2 2 0 25694.57 27911.05 388.80 o 4 2 0 31592.67 34035.89 390.76 o 6 2 0 618.43 608.52 50.25 o 8 2 0 7.14 8.74 29.30 o 10 2 0 4655.44 5091.49 130.43 o 12 2 0 34.31 22.90 45.69 o 14 2 0 296.96 313.83 52.68 o 16 2 0 6549.77 7005.81 204.82 o 18 2 0 634.02 647.37 134.37 o 20 2 0 396.59 318.87 144.89 o 22 2 0 1585.00 1436.84 203.19 o 24 2 0 50.81 0.00 134.52 o 26 2 0 400.93 348.43 189.75 o 28 2 0 5.72 0.00 152.13 o 1 3 0 4096.72 3873.17 167.84 o 3 3 0 13652.27 13401.95 295.60 o 5 3 0 5278.14 5206.43 161.26 o 7 3 0 1053.19 1091.39 73.42 o 9 3 0 8143.68 7762.26 176.07 o 11 3 0 7596.36 7222.51 122.97 o 13 3 0 1443.32 1375.23 117.50 o 15 3 0 1945.85 1957.63 119.66 o 17 3 0 390.45 388.90 76.37 o 19 3 0 12092.98 11477.48 454.68 o 21 3 0 737.96 729.28 170.37 o 23 3 0 1636.18 1573.95 226.74 o 25 3 0 2136.16 2344.39 285.76 o 27 3 0 0.78 0.00 198.00 o 0 4 0 8311.31 7926.76 389.82 o 2 4 0 3016.71 2878.29 172.05 o 4 4 0 928.29 1092.87 97.01 o 6 4 0 19027.08 19785.14 358.71 o 8 4 0 9780.05 9396.45 218.89 o 10 4 0 808.58 845.93 99.16 o 12 4 0 1814.84 1944.34 141.74 o 14 4 0 3848.40 3886.22 200.15 o 16 4 0 997.00 989.61 105.31 o 18 4 0 1120.94 1128.41 114.54 o 20 4 0 318.32 312.51 141.86 o 22 4 0 725.30 599.73 182.09 o 24 4 0 65.94 0.00 158.63 o 26 4 0 59.82 79.11 202.04 o 1 5 0 595.95 513.77 130.94 o 3 5 0 1067.99 949.28 125.30 o 5 5 0 100.25 87.96 68.63 o 7 5 0 645.09 653.14 97.65 o 9 5 0 9.13 11.08 54.12 o 11 5 0 361.24 325.58 89.54 o 13 5 0 204.25 300.12 96.55 o 15 5 0 407.75 395.17 87.55 o 17 5 0 713.80 692.28 106.97 o 19 5 0 259.46 234.96 93.02 o 21 5 0 10.03 20.53 132.45 o 23 5 0 0.04 0.00 146.00 o 0 6 0 2705.34 2307.84 282.20 o 2 6 0 17.57 99.08 80.07 o 4 6 0 3.01 17.35 93.41 o 6 6 0 3799.24 3819.86 252.99 o 8 6 0 1066.96 956.68 126.19 o 10 6 0 75.22 88.75 66.20 o 12 6 0 773.11 643.20 126.29 o 14 6 0 3347.41 3402.42 193.08 o 16 6 0 1181.15 1204.72 137.40 o 18 6 0 719.89 788.24 127.62 o 20 6 0 342.67 279.60 112.71 o 22 6 0 441.97 797.24 228.99 o 1 7 0 473.36 620.05 140.93 o 3 7 0 1346.23 1548.37 188.12 o 5 7 0 1674.95 1765.15 199.74 o 7 7 0 19.90 0.00 94.62 o 9 7 0 2492.14 2353.79 164.90 o 11 7 0 3275.62 3383.90 201.06 o 13 7 0 432.31 524.32 114.86 o 15 7 0 1041.46 1055.50 142.96 o 17 7 0 876.03 986.33 148.75 o 19 7 0 431.01 518.01 140.45 o 0 8 0 14.17 0.00 114.92 o 2 8 0 12.49 0.00 84.51 o 4 8 0 138.27 63.58 93.00 o 6 8 0 257.99 241.19 104.24 o 8 8 0 223.38 156.36 98.95 o 10 8 0 9.14 6.77 108.07 o 12 8 0 470.97 408.33 121.24 o 14 8 0 38.38 71.72 113.78 o 1 9 0 5.69 13.62 112.61 o 3 9 0 572.42 575.10 139.76 o 5 9 0 724.68 742.63 150.47 o 7 9 0 5.73 0.00 181.47 o 9 9 0 9.89 25.09 151.76 o -29 1 1 399.36 456.02 231.49 o -27 1 1 2.59 0.00 154.66 o -25 1 1 3520.69 3760.40 308.12 o -23 1 1 766.91 797.69 245.73 o -21 1 1 3882.75 3949.23 277.73 o -19 1 1 920.14 882.25 150.07 o -17 1 1 7330.50 7026.44 313.26 o -15 1 1 6859.31 6718.88 215.01 o -13 1 1 42.19 39.81 54.46 o -11 1 1 19399.69 19033.71 581.03 o -9 1 1 37402.82 37479.33 1245.83 o -7 1 1 3064.18 2764.21 99.12 o -5 1 1 1112.82 1095.09 47.06 o -3 1 1 50534.56 53017.92 5625.67 o -1 1 1 11403.99 12651.17 109.25 o 1 1 1 1189.84 817.05 164.56 o 3 1 1 19922.71 21533.21 223.98 o 5 1 1 53821.23 58699.29 900.45 o 7 1 1 204.97 222.82 35.21 o 9 1 1 11.78 41.32 35.01 o 11 1 1 6154.91 5933.92 148.84 o 13 1 1 15085.65 16027.58 431.10 o 15 1 1 272.11 195.41 74.86 o 17 1 1 7828.22 7466.19 261.73 o 19 1 1 636.49 652.11 110.21 o 21 1 1 38.00 9.79 96.22 o 23 1 1 41.23 25.83 107.41 o 25 1 1 1312.62 1383.72 187.82 o 27 1 1 288.80 257.53 158.41 o -28 2 1 2264.32 2335.74 302.86 o -26 2 1 857.01 853.32 205.15 o -24 2 1 640.62 500.06 168.99 o -22 2 1 3421.61 3331.26 271.34 o -20 2 1 2429.61 2569.48 233.19 o -18 2 1 414.03 342.69 188.93 o -16 2 1 919.45 904.43 84.20 o -14 2 1 11256.37 11450.89 309.79 o -12 2 1 799.11 718.80 83.12 o -10 2 1 461.35 474.19 50.21 o -8 2 1 18.07 51.90 36.46 o -6 2 1 18309.44 19609.60 248.79 o -4 2 1 28772.31 31980.79 350.88 o -2 2 1 367.14 388.45 55.63 o 0 2 1 17263.48 17553.04 293.37 o 2 2 1 4478.52 2774.91 1155.68 o 4 2 1 6384.64 6167.82 105.81 o 6 2 1 2099.36 1923.02 60.19 o 8 2 1 20217.41 15893.67 3632.73 o 10 2 1 7822.49 8240.60 156.98 o 12 2 1 2587.23 2338.00 96.83 o 14 2 1 7398.40 6887.98 240.25 o 16 2 1 4709.56 4622.32 167.90 o 18 2 1 25.19 63.03 122.76 o 20 2 1 862.89 818.10 171.94 o 22 2 1 2536.66 2653.98 261.69 o 24 2 1 218.36 280.42 136.09 o 26 2 1 582.67 800.49 176.95 o -27 3 1 63.88 0.00 189.39 o -25 3 1 1.28 66.36 152.93 o -23 3 1 148.20 164.49 142.47 o -21 3 1 1447.24 1452.95 287.58 o -19 3 1 726.20 840.21 119.00 o -17 3 1 76.71 87.05 75.09 o -15 3 1 22.06 44.07 65.52 o -13 3 1 1.34 12.05 58.75 o -11 3 1 505.79 559.24 64.06 o -9 3 1 62.52 70.84 40.65 o -7 3 1 424.11 370.59 53.06 o -5 3 1 63.30 63.65 42.24 o -3 3 1 5174.86 5389.98 159.83 o -1 3 1 2.27 8.03 50.73 o 1 3 1 0.08 32.42 52.77 o 3 3 1 3171.78 1968.28 985.89 o 5 3 1 2422.97 2231.33 112.90 o 7 3 1 46.65 71.96 35.35 o 9 3 1 34.04 12.85 33.02 o 11 3 1 3733.60 3509.59 101.54 o 13 3 1 353.68 325.24 66.58 o 15 3 1 588.31 535.99 78.92 o 17 3 1 3372.20 3284.86 190.14 o 19 3 1 634.15 615.33 157.61 o 21 3 1 1.29 0.00 124.29 o 23 3 1 56.38 32.02 160.59 o 25 3 1 21.94 9.02 136.47 o -26 4 1 29.06 0.00 151.32 o -24 4 1 101.09 174.24 152.48 o -22 4 1 1728.81 1431.75 213.84 o -20 4 1 308.54 514.37 149.63 o -18 4 1 2425.40 2345.29 206.78 o -16 4 1 39.56 0.00 71.29 o -14 4 1 908.38 820.64 109.28 o -12 4 1 2118.31 2137.57 117.06 o -10 4 1 273.36 264.13 54.48 o -8 4 1 7265.21 7463.69 190.03 o -6 4 1 20860.09 22513.54 324.94 o -4 4 1 324.65 250.84 63.16 o -2 4 1 3219.00 3177.24 179.25 o 0 4 1 2485.13 2435.49 160.33 o 2 4 1 435.27 535.53 91.09 o 4 4 1 374.88 230.80 136.41 o 6 4 1 3327.48 3443.80 158.60 o 8 4 1 2723.52 2543.60 108.36 o 10 4 1 893.83 821.69 72.72 o 12 4 1 6118.82 6070.26 204.24 o 14 4 1 1376.07 1488.62 116.65 o 16 4 1 15.18 0.00 58.87 o 18 4 1 192.44 236.29 63.13 o 20 4 1 1604.29 1537.19 216.02 o 22 4 1 332.83 439.32 179.81 o 24 4 1 494.70 627.78 218.75 o -25 5 1 1740.33 2091.65 285.88 o -23 5 1 1315.30 1505.36 233.74 o -21 5 1 767.52 737.06 180.27 o -19 5 1 1866.23 1963.31 154.23 o -17 5 1 196.71 192.41 102.21 o -15 5 1 5722.96 5423.88 256.58 o -13 5 1 59.50 38.91 75.82 o -11 5 1 8740.09 8687.00 209.55 o -9 5 1 7222.87 7287.96 212.05 o -7 5 1 581.56 677.32 82.29 o -5 5 1 2948.41 3068.83 141.16 o -3 5 1 9457.54 9258.48 336.27 o -1 5 1 6995.45 7147.60 297.20 o 1 5 1 153.94 125.50 74.56 o 3 5 1 8548.16 8768.12 352.75 o 5 5 1 7019.18 6729.32 307.16 o 7 5 1 619.08 585.80 76.10 o 9 5 1 2922.03 2874.37 131.19 o 11 5 1 4527.41 4652.34 194.47 o 13 5 1 224.41 277.16 80.46 o 15 5 1 1108.80 1044.59 116.74 o 17 5 1 1066.03 1014.98 121.85 o 19 5 1 2468.71 2499.84 260.47 o 21 5 1 157.36 131.08 169.49 o 23 5 1 408.34 367.97 208.89 o -22 6 1 367.98 388.62 173.95 o -20 6 1 1653.43 1756.86 165.52 o -18 6 1 813.52 854.84 129.18 o -16 6 1 219.63 120.09 112.10 o -14 6 1 342.32 400.03 118.26 o -12 6 1 240.25 270.21 103.90 o -10 6 1 36.91 47.12 71.25 o -8 6 1 411.26 464.29 85.55 o -6 6 1 385.62 425.58 90.13 o -4 6 1 3484.11 3494.05 194.10 o -2 6 1 1.36 0.00 56.19 o 0 6 1 2637.68 2339.52 142.12 o 2 6 1 356.33 348.39 56.86 o 4 6 1 21.04 19.78 68.87 o 6 6 1 1339.76 1150.01 137.56 o 8 6 1 22.51 13.90 59.20 o 10 6 1 1056.55 1042.06 117.96 o 12 6 1 273.94 270.23 91.76 o 14 6 1 204.88 144.24 87.30 o 16 6 1 1515.50 1592.66 153.63 o 18 6 1 106.05 58.19 96.90 o 20 6 1 445.21 405.37 246.33 o -19 7 1 42.85 19.03 113.35 o -17 7 1 76.16 98.20 106.19 o -15 7 1 630.88 494.99 142.11 o -13 7 1 331.22 304.14 124.04 o -11 7 1 940.75 909.08 145.51 o -9 7 1 80.91 69.96 101.18 o -7 7 1 36.89 35.80 91.76 o -5 7 1 38.64 38.81 88.83 o -3 7 1 287.45 263.81 90.63 o -1 7 1 15.96 63.60 84.93 o 1 7 1 105.31 73.76 83.16 o 3 7 1 136.97 54.89 83.31 o 5 7 1 456.25 495.78 111.08 o 7 7 1 21.24 61.16 80.64 o 9 7 1 4.00 9.19 80.85 o 11 7 1 2857.97 2640.04 186.13 o 13 7 1 10.11 3.72 93.17 o 15 7 1 27.29 16.85 111.82 o 17 7 1 254.09 272.97 139.70 o -16 8 1 91.33 178.90 117.99 o -14 8 1 1419.53 1583.87 176.06 o -12 8 1 656.88 575.90 200.26 o -10 8 1 157.55 286.98 267.85 o -8 8 1 344.64 335.58 126.97 o -6 8 1 2075.92 2353.04 205.95 o -4 8 1 980.98 848.64 146.44 o -2 8 1 26.47 56.79 97.31 o 0 8 1 5083.40 4944.82 277.39 o 2 8 1 1186.50 1091.29 157.06 o 4 8 1 38.82 0.00 101.85 o 6 8 1 783.81 844.65 150.42 o 8 8 1 1512.48 1478.59 219.28 o 10 8 1 331.25 161.43 144.19 o 12 8 1 258.31 259.05 137.82 o 14 8 1 807.02 1018.53 177.99 o -9 9 1 371.04 267.95 187.81 o -7 9 1 2.84 0.00 117.54 o -5 9 1 83.71 97.73 105.15 o -3 9 1 509.81 695.28 127.19 o -1 9 1 240.86 223.28 103.34 o 1 9 1 0.50 25.71 115.04 o 3 9 1 307.45 262.19 130.10 o 5 9 1 490.40 528.76 144.21 o 7 9 1 11.65 40.82 195.14 o -30 0 2 42.20 0.00 266.66 o -28 0 2 662.56 711.48 285.79 o -26 0 2 3706.87 3922.13 448.41 o -24 0 2 3327.64 3324.24 392.21 o -22 0 2 387.95 624.19 212.85 o -20 0 2 20464.20 20452.45 795.19 o -18 0 2 7774.85 7548.90 466.35 o -16 0 2 2148.10 2259.86 231.98 o -14 0 2 15402.12 16044.49 287.18 o -12 0 2 23089.58 24590.03 1058.26 o -10 0 2 3687.01 3035.06 142.30 o -8 0 2 11241.65 10566.91 200.16 o -6 0 2 18553.95 20363.33 297.75 o -4 0 2 187814.47 197799.52 1554.50 o -2 0 2 7087.03 7037.89 134.00 o 0 0 2 139103.13 148055.77 4228.85 o 2 0 2 115081.10 123412.90 2309.41 o 4 0 2 17659.26 18416.23 578.11 o 6 0 2 9267.34 9667.89 345.00 o 8 0 2 34475.20 32402.88 1186.83 o 10 0 2 462.88 573.86 67.57 o 12 0 2 53.94 42.22 53.65 o 14 0 2 8132.80 7608.69 515.97 o 16 0 2 1742.28 1691.51 171.78 o 18 0 2 2556.35 2336.69 204.72 o 20 0 2 48.56 140.99 113.87 o 22 0 2 3887.76 3830.77 324.05 o 24 0 2 23.73 120.43 154.86 o 26 0 2 21.61 43.05 328.84 o -29 1 2 1127.20 1129.43 243.44 o -27 1 2 695.62 580.58 186.77 o -25 1 2 226.93 361.18 154.31 o -23 1 2 4080.14 4174.85 298.05 o -21 1 2 1735.91 1664.00 195.74 o -19 1 2 119.63 128.10 90.69 o -17 1 2 4322.10 4166.68 169.58 o -15 1 2 8200.93 7692.25 238.69 o -13 1 2 2.49 0.15 50.13 o -11 1 2 99.50 91.80 38.76 o -9 1 2 3563.01 3414.88 90.66 o -7 1 2 7630.09 8202.59 130.36 o -5 1 2 8727.66 7448.66 1767.65 o -3 1 2 34464.76 39310.80 354.34 o -1 1 2 29761.29 32078.78 279.33 o 1 1 2 649.84 532.73 46.08 o 3 1 2 5914.63 5981.17 90.06 o 5 1 2 11896.22 12205.50 210.92 o 7 1 2 2333.43 2362.80 69.35 o 9 1 2 25.06 38.85 33.67 o 11 1 2 14023.21 14574.99 259.06 o 13 1 2 852.67 832.04 73.13 o 15 1 2 402.65 422.72 78.32 o 17 1 2 2958.07 3043.44 159.49 o 19 1 2 2361.09 2268.19 151.94 o 21 1 2 14.52 0.00 93.48 o 23 1 2 180.06 248.01 128.29 o 25 1 2 917.68 1137.31 184.41 o -30 2 2 19.62 30.84 208.14 o -28 2 2 40.62 59.45 180.00 o -26 2 2 1.81 0.00 147.50 o -24 2 2 239.43 101.39 134.62 o -22 2 2 64.86 5.42 123.43 o -20 2 2 1205.68 1118.92 182.95 o -18 2 2 590.87 545.36 93.51 o -16 2 2 818.57 801.56 95.11 o -14 2 2 2251.50 2287.31 133.14 o -12 2 2 97.64 57.68 44.50 o -10 2 2 112.92 48.17 41.73 o -8 2 2 369.11 422.18 48.41 o -6 2 2 34276.46 37193.52 477.51 o -4 2 2 69594.25 78188.52 444.39 o -2 2 2 7533.11 8316.25 186.31 o 0 2 2 26.13 13.72 29.97 o 2 2 2 250.60 229.45 40.90 o 4 2 2 4603.33 4659.22 92.13 o 6 2 2 4787.81 4855.30 98.98 o 8 2 2 4029.09 3156.45 497.32 o 10 2 2 773.73 751.35 56.18 o 12 2 2 1296.80 1482.64 94.76 o 14 2 2 672.22 673.64 79.71 o 16 2 2 3.84 0.00 104.30 o 18 2 2 1842.81 1700.08 164.09 o 20 2 2 769.71 758.54 135.07 o 22 2 2 1367.82 1169.36 164.37 o 24 2 2 93.45 85.79 128.26 o 26 2 2 19.77 9.58 148.09 o -29 3 2 515.65 632.37 237.93 o -27 3 2 221.56 168.94 158.50 o -25 3 2 1218.83 1271.84 212.95 o -23 3 2 2769.82 2520.47 251.24 o -21 3 2 1738.21 1473.68 195.90 o -19 3 2 928.23 962.77 119.44 o -17 3 2 3238.05 3044.93 229.30 o -15 3 2 7131.87 7005.71 264.30 o -13 3 2 562.14 620.14 71.30 o -11 3 2 8977.99 8755.48 192.44 o -9 3 2 2737.18 2452.20 105.83 o -7 3 2 12177.76 12481.74 249.37 o -5 3 2 415.00 473.99 45.68 o -3 3 2 28.50 27.46 33.05 o -1 3 2 30084.52 29965.10 365.56 o 1 3 2 45.77 36.45 38.24 o 3 3 2 27530.92 27601.45 333.56 o 5 3 2 12429.71 12166.82 196.49 o 7 3 2 1583.72 1571.64 79.70 o 9 3 2 392.46 460.40 48.78 o 11 3 2 13239.72 12002.04 576.29 o 13 3 2 1135.45 1171.59 114.49 o 15 3 2 3005.86 2940.84 174.67 o 17 3 2 9092.80 8780.44 393.79 o 19 3 2 3324.75 3549.01 234.50 o 21 3 2 861.18 861.51 155.23 o 23 3 2 883.91 898.17 168.99 o 25 3 2 1579.96 1718.98 219.49 o -28 4 2 440.33 363.66 200.61 o -26 4 2 578.27 531.55 191.19 o -24 4 2 32.54 0.00 129.77 o -22 4 2 592.29 538.63 158.72 o -20 4 2 1159.80 1290.58 174.95 o -18 4 2 869.74 983.18 124.65 o -16 4 2 90.87 33.55 72.86 o -14 4 2 1791.89 1847.43 207.17 o -12 4 2 5500.31 5544.50 176.79 o -10 4 2 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