#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218419.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_2218419_Fobs loop_ _publ_author_name 'M\"uller, Manuela' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Dichloridobis(di-tert-butylmethylphosphine oxide-\kO)diphenyltin(IV) ; _journal_coeditor_code HB2731 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m803 _journal_volume 64 _journal_year 2008 _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 111.518 _cell_angle_gamma 90.000 _cell_length_a 12.1782 _cell_length_b 9.0866 _cell_length_c 16.3390 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.8219 _[local]_cod_data_source_file hb2731Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa781 in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 152.26 _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 2 0 0 2075.13 2112.89 519.43 o 3 0 0 12538.45 13528.15 818.75 o 4 0 0 1579.33 1527.31 549.86 o 5 0 0 8967.85 8724.14 568.52 o 6 0 0 12889.26 13226.97 573.58 o 7 0 0 3389.93 3128.87 439.13 o 8 0 0 1645.06 1915.43 435.43 o 9 0 0 961.74 1206.83 409.65 o 10 0 0 500.19 348.45 254.39 o 11 0 0 1382.38 1575.74 300.50 o 12 0 0 1000.95 1247.11 385.64 o 13 0 0 2.04 43.98 386.89 o 2 1 0 28.47 78.94 638.96 o 3 1 0 725.91 559.27 415.76 o 4 1 0 2136.79 2116.15 375.97 o 5 1 0 1822.84 1743.05 349.23 o 6 1 0 735.89 527.18 292.34 o 7 1 0 1.13 -115.63 221.51 o 8 1 0 0.81 -58.97 230.77 o 9 1 0 2182.90 2213.33 288.24 o 10 1 0 1791.95 2094.08 263.31 o 11 1 0 0.39 122.59 250.32 o 12 1 0 112.68 -150.43 276.22 o 13 1 0 34.70 236.70 177.78 o 0 2 0 782.50 664.38 432.40 o 2 2 0 10422.09 7992.26 1186.76 o 3 2 0 1227.50 1127.17 440.85 o 4 2 0 1826.91 1532.00 351.79 o 5 2 0 2230.36 2211.39 335.81 o 6 2 0 801.73 816.09 404.43 o 7 2 0 2976.39 2846.49 289.16 o 8 2 0 5385.31 5778.95 320.30 o 9 2 0 1886.43 2146.32 299.67 o 10 2 0 817.86 606.48 219.49 o 11 2 0 884.01 1059.26 221.08 o 12 2 0 800.43 605.18 191.90 o 13 2 0 1478.15 1360.32 190.66 o 1 3 0 74.93 41.68 233.27 o 2 3 0 316.58 664.48 355.79 o 3 3 0 1074.78 1013.27 306.30 o 4 3 0 770.07 871.86 337.75 o 5 3 0 900.94 865.31 245.51 o 6 3 0 729.68 854.35 239.84 o 7 3 0 173.87 248.23 276.91 o 8 3 0 101.29 1.88 264.97 o 9 3 0 156.78 147.89 260.53 o 10 3 0 154.26 280.55 250.68 o 11 3 0 22.70 -105.17 185.06 o 12 3 0 31.12 160.87 205.42 o 13 3 0 27.77 -145.37 205.80 o 0 4 0 2324.47 2109.10 245.79 o 1 4 0 2307.55 1746.22 214.66 o 2 4 0 2927.39 2224.72 225.33 o 3 4 0 4363.46 4408.82 447.52 o 4 4 0 4089.99 4605.01 440.34 o 5 4 0 7158.03 7182.17 358.69 o 6 4 0 8897.72 9003.62 299.77 o 7 4 0 930.47 1041.74 250.40 o 8 4 0 3.03 198.87 241.90 o 9 4 0 852.88 1128.23 192.21 o 10 4 0 1617.01 1461.88 214.20 o 11 4 0 1775.68 1814.90 224.52 o 12 4 0 1065.06 1031.29 226.79 o 1 5 0 345.33 289.11 157.08 o 2 5 0 293.22 156.19 200.94 o 3 5 0 164.77 219.14 246.24 o 4 5 0 512.97 445.73 382.97 o 5 5 0 0.75 -145.64 373.84 o 6 5 0 768.82 784.64 306.80 o 7 5 0 593.76 551.68 218.28 o 8 5 0 31.88 199.45 241.26 o 9 5 0 10.08 -126.90 195.74 o 10 5 0 202.82 147.73 225.85 o 11 5 0 8.98 -171.06 219.49 o 12 5 0 189.62 138.39 212.01 o 0 6 0 3392.06 3330.19 242.00 o 1 6 0 2915.87 2617.41 172.29 o 2 6 0 4923.76 4921.15 240.09 o 3 6 0 6314.91 6545.11 299.88 o 4 6 0 2234.35 2197.49 180.38 o 5 6 0 1085.11 1260.30 286.77 o 6 6 0 1511.66 1425.67 277.44 o 7 6 0 1395.04 1207.73 268.11 o 8 6 0 1866.49 1855.45 269.57 o 9 6 0 1492.76 1156.11 278.33 o 10 6 0 232.16 111.18 202.09 o 11 6 0 60.62 -21.19 240.37 o 1 7 0 111.15 58.43 156.08 o 2 7 0 40.10 -2.73 149.36 o 3 7 0 40.53 -1.70 169.58 o 4 7 0 30.21 125.78 158.51 o 5 7 0 313.90 585.61 174.78 o 6 7 0 1150.04 1317.37 247.38 o 7 7 0 336.54 384.07 353.93 o 8 7 0 0.11 281.01 245.81 o 9 7 0 0.48 -12.99 342.27 o 10 7 0 2.19 954.54 335.44 o 0 8 0 806.06 826.45 280.60 o 1 8 0 662.80 828.20 182.55 o 2 8 0 292.44 436.44 170.07 o 3 8 0 51.77 105.65 148.62 o 4 8 0 142.48 214.28 135.64 o 5 8 0 557.00 941.15 173.79 o 6 8 0 472.50 682.00 147.76 o 7 8 0 724.11 889.67 160.61 o 8 8 0 900.54 581.25 235.14 o 9 8 0 331.07 328.03 265.10 o 1 9 0 78.92 61.06 172.08 o 2 9 0 175.75 254.24 169.68 o 3 9 0 223.52 234.58 144.50 o 4 9 0 0.13 70.29 148.11 o 5 9 0 0.87 169.21 144.84 o 6 9 0 142.32 47.26 167.41 o 7 9 0 99.08 76.23 150.55 o 8 9 0 99.33 63.35 380.34 o 0 10 0 2035.14 1944.82 362.04 o 1 10 0 1020.21 965.45 259.74 o 2 10 0 515.09 668.01 195.90 o 3 10 0 1071.47 1149.26 173.33 o 4 10 0 975.98 1076.13 185.03 o 5 10 0 523.44 288.85 169.45 o 1 11 0 0.93 174.31 388.40 o -13 1 1 458.65 623.25 229.05 o -12 1 1 76.77 -110.37 236.43 o -11 1 1 132.67 170.23 216.72 o -10 1 1 1440.57 1439.23 364.81 o -9 1 1 2388.23 2218.60 300.14 o -8 1 1 3786.37 4181.56 279.10 o -7 1 1 3931.37 4062.51 271.09 o -6 1 1 1330.80 1592.94 308.18 o -5 1 1 4496.34 4291.45 325.72 o -4 1 1 9714.38 9223.01 333.20 o -3 1 1 7137.48 6871.14 304.35 o -2 1 1 15018.50 14766.11 443.28 o 1 1 1 9116.00 8471.15 738.25 o 2 1 1 10638.27 9033.30 825.30 o 5 1 1 5597.57 6286.61 519.87 o 6 1 1 4311.52 4562.86 281.44 o 7 1 1 5729.77 5909.65 291.63 o 8 1 1 5364.85 5954.36 290.02 o 9 1 1 1792.72 1801.00 275.52 o 10 1 1 936.72 919.70 224.98 o 11 1 1 649.90 832.25 183.15 o 12 1 1 379.78 -73.41 192.52 o 13 1 1 491.78 409.49 175.19 o -13 2 1 220.42 404.32 255.96 o -12 2 1 90.49 348.87 366.00 o -11 2 1 93.18 -146.43 203.08 o -10 2 1 7.90 71.29 216.68 o -9 2 1 1.31 283.41 259.98 o -8 2 1 39.54 221.19 346.71 o -7 2 1 487.84 433.97 454.21 o -6 2 1 434.71 369.38 282.43 o -5 2 1 913.73 683.39 321.61 o -4 2 1 2853.06 2996.32 286.66 o -3 2 1 681.46 892.57 354.38 o -2 2 1 9922.47 9637.66 422.04 o -1 2 1 5574.81 5015.01 293.39 o 0 2 1 4377.52 4009.34 251.68 o 1 2 1 788.60 603.42 692.13 o 2 2 1 1792.15 1952.20 848.59 o 3 2 1 2314.37 2098.52 637.94 o 4 2 1 13.31 -121.55 555.23 o 5 2 1 497.12 504.45 420.32 o 6 2 1 289.72 306.75 227.70 o 7 2 1 760.18 1427.80 277.55 o 8 2 1 1057.28 688.87 274.11 o 9 2 1 366.02 174.64 213.95 o 10 2 1 109.84 29.64 207.51 o 11 2 1 148.53 -25.60 178.75 o 12 2 1 67.65 321.97 208.99 o 13 2 1 63.88 119.73 186.73 o -13 3 1 840.71 800.26 176.27 o -12 3 1 1804.83 1795.64 234.68 o -11 3 1 3019.81 3226.05 284.92 o -10 3 1 2814.25 3024.95 269.29 o -9 3 1 2216.05 2145.33 215.83 o -8 3 1 1703.63 1751.90 286.06 o -7 3 1 1444.26 1792.31 286.49 o -6 3 1 3502.67 3687.28 329.31 o -5 3 1 7335.24 7521.05 389.44 o -4 3 1 9010.24 9275.67 392.09 o -3 3 1 5126.43 4668.20 383.52 o -2 3 1 2950.65 2408.04 259.24 o -1 3 1 26.89 -74.35 242.38 o 0 3 1 43.55 25.38 184.46 o 1 3 1 8463.79 7941.68 422.45 o 3 3 1 903.80 919.22 471.29 o 4 3 1 3835.24 3862.83 409.43 o 5 3 1 928.47 821.06 303.45 o 6 3 1 2282.43 2328.75 223.69 o 7 3 1 1152.46 1427.57 222.44 o 8 3 1 7.85 -11.81 210.26 o 9 3 1 754.22 732.55 233.18 o 10 3 1 1943.26 1965.45 247.76 o 11 3 1 767.80 926.57 211.95 o 12 3 1 867.54 773.09 183.42 o -13 4 1 31.01 92.78 197.12 o -12 4 1 4.31 9.88 200.61 o -11 4 1 37.68 -47.37 214.65 o -10 4 1 108.45 8.77 202.95 o -9 4 1 291.85 127.83 250.99 o -8 4 1 15.83 -114.47 214.73 o -7 4 1 3099.77 3109.65 251.72 o -6 4 1 2641.83 2673.42 272.02 o -5 4 1 611.96 739.25 317.09 o -4 4 1 659.89 686.08 276.25 o -3 4 1 5.94 34.13 225.79 o -2 4 1 293.23 198.06 192.91 o -1 4 1 2185.26 2091.49 210.26 o 0 4 1 168.97 175.33 160.69 o 1 4 1 617.93 547.25 197.71 o 2 4 1 790.87 505.44 295.66 o 4 4 1 0.06 21.46 535.49 o 5 4 1 184.41 280.85 251.02 o 6 4 1 546.78 704.02 246.36 o 7 4 1 919.02 1131.23 232.24 o 8 4 1 128.70 28.50 208.75 o 9 4 1 116.81 374.91 174.80 o 10 4 1 30.91 18.61 181.51 o 11 4 1 29.02 88.86 179.32 o 12 4 1 197.10 93.53 182.41 o -12 5 1 213.74 374.80 186.05 o -11 5 1 305.10 350.05 187.79 o -10 5 1 465.12 556.15 212.51 o -9 5 1 240.72 284.11 235.74 o -8 5 1 576.50 541.08 202.82 o -7 5 1 2217.43 1973.38 245.23 o -6 5 1 653.41 1007.10 288.84 o -5 5 1 336.64 297.17 270.43 o -4 5 1 4098.11 4014.30 262.61 o -3 5 1 5702.80 5989.00 238.49 o -2 5 1 6074.49 5999.65 216.85 o -1 5 1 7139.56 7175.49 250.85 o 0 5 1 2005.30 2014.71 170.92 o 1 5 1 3989.08 4065.23 214.50 o 2 5 1 14110.58 14670.49 305.92 o 3 5 1 14154.80 13356.54 1530.67 o 4 5 1 11599.73 11021.75 420.56 o 5 5 1 2926.18 2809.49 415.87 o 6 5 1 99.72 272.71 278.36 o 7 5 1 1505.24 1719.81 260.77 o 8 5 1 4036.65 4310.83 239.12 o 9 5 1 2153.37 2138.26 206.87 o 10 5 1 653.99 651.18 200.16 o 11 5 1 308.73 189.47 150.70 o -11 6 1 98.32 -84.93 231.59 o -10 6 1 0.25 51.01 187.48 o -9 6 1 110.32 329.21 253.76 o -8 6 1 262.89 56.64 350.40 o -7 6 1 1836.10 1534.73 265.06 o -6 6 1 963.73 1051.27 378.11 o -5 6 1 43.89 128.95 184.92 o -4 6 1 195.58 320.09 201.90 o -3 6 1 128.13 124.13 200.06 o -2 6 1 1044.06 1024.45 164.08 o -1 6 1 1504.47 1373.70 172.25 o 0 6 1 228.56 94.54 174.12 o 1 6 1 42.91 144.54 151.75 o 2 6 1 44.14 -75.71 170.61 o 3 6 1 864.01 951.41 166.66 o 4 6 1 270.67 348.87 176.70 o 5 6 1 800.02 765.42 384.00 o 6 6 1 490.83 567.14 359.58 o 7 6 1 436.01 532.64 373.68 o 8 6 1 21.38 400.45 257.13 o 9 6 1 7.46 122.38 261.27 o 10 6 1 0.59 -19.50 200.55 o 11 6 1 121.36 246.28 184.60 o -10 7 1 1266.31 1720.13 354.26 o -9 7 1 904.20 1067.61 361.07 o -8 7 1 682.25 652.85 349.06 o -7 7 1 699.22 634.21 201.88 o -6 7 1 1425.13 1634.45 263.67 o -5 7 1 2989.97 3288.50 308.41 o -4 7 1 1163.95 1161.91 193.76 o -3 7 1 212.30 390.07 169.09 o -2 7 1 623.84 665.32 182.16 o -1 7 1 1541.68 1606.29 160.14 o 0 7 1 2923.34 2685.63 203.76 o 1 7 1 2402.44 2476.46 184.87 o 2 7 1 709.07 635.99 154.23 o 3 7 1 147.68 246.46 146.48 o 4 7 1 173.67 506.67 171.29 o 5 7 1 827.71 830.42 174.52 o 6 7 1 1372.24 1459.69 310.69 o 7 7 1 881.75 836.47 277.17 o 8 7 1 206.61 157.30 180.95 o 9 7 1 268.55 332.73 249.37 o 10 7 1 706.07 619.70 259.06 o -9 8 1 73.91 89.18 439.93 o -8 8 1 4.41 31.94 186.35 o -7 8 1 19.78 -146.21 196.22 o -6 8 1 3.73 318.66 203.32 o -5 8 1 0.33 -122.38 199.28 o -4 8 1 126.87 200.62 196.37 o -3 8 1 13.28 193.49 193.32 o -2 8 1 770.93 761.03 141.84 o -1 8 1 634.76 723.86 159.46 o 0 8 1 10.79 52.83 166.92 o 1 8 1 173.09 307.49 151.93 o 2 8 1 165.43 239.84 151.64 o 3 8 1 97.51 106.12 147.17 o 4 8 1 42.45 159.48 163.29 o 5 8 1 200.65 53.48 149.02 o 6 8 1 1.11 85.52 159.84 o 7 8 1 71.12 307.22 180.46 o 8 8 1 25.82 0.57 184.40 o 9 8 1 2.86 -14.28 202.65 o -8 9 1 990.64 744.86 168.47 o -7 9 1 829.44 487.15 162.26 o -6 9 1 218.19 196.98 153.86 o -5 9 1 253.83 53.07 176.17 o -4 9 1 657.37 552.29 177.49 o -3 9 1 1579.50 1671.40 188.82 o -2 9 1 1891.93 1832.77 175.47 o -1 9 1 595.45 723.76 207.56 o 0 9 1 119.30 124.79 207.66 o 1 9 1 185.70 141.16 185.30 o 2 9 1 449.68 419.49 163.26 o 3 9 1 924.81 956.09 183.49 o 4 9 1 896.93 747.31 167.50 o 5 9 1 295.29 324.80 181.70 o 6 9 1 150.53 151.12 181.53 o 7 9 1 464.63 601.08 178.05 o -6 10 1 6.74 255.54 190.88 o -5 10 1 0.61 146.49 137.03 o -4 10 1 276.15 243.92 160.12 o -3 10 1 354.16 371.74 179.77 o -2 10 1 18.44 140.73 276.23 o -1 10 1 87.89 214.66 247.55 o 0 10 1 16.21 -16.93 219.28 o 1 10 1 161.50 132.57 272.66 o 2 10 1 170.06 105.96 203.99 o 3 10 1 0.05 -55.97 170.78 o 4 10 1 177.65 189.42 171.12 o 5 10 1 120.13 39.38 183.84 o -1 11 1 622.59 481.03 314.48 o 0 11 1 1043.71 669.40 284.67 o -14 0 2 22.84 722.24 398.79 o -13 0 2 60.81 -124.02 384.02 o -12 0 2 304.83 645.56 346.94 o -11 0 2 669.58 550.82 331.50 o -10 0 2 1884.96 1845.27 294.79 o -9 0 2 1170.57 1248.36 307.03 o -8 0 2 880.77 853.69 420.25 o -7 0 2 1393.81 1578.48 296.38 o -6 0 2 470.87 391.72 286.31 o -5 0 2 1597.25 1126.53 329.44 o -4 0 2 1534.25 923.33 397.79 o -3 0 2 397.18 342.47 411.34 o -2 0 2 1659.30 1745.15 391.93 o 1 0 2 17856.12 17330.79 616.19 o 2 0 2 18951.55 17676.71 744.72 o 3 0 2 6202.27 5108.02 476.28 o 4 0 2 4203.27 4348.51 389.98 o 7 0 2 11873.96 13184.13 457.34 o 8 0 2 4805.43 4072.70 452.76 o 9 0 2 21.20 232.46 251.32 o 10 0 2 577.83 417.88 210.82 o 11 0 2 4968.73 5189.48 314.46 o 12 0 2 1781.99 1607.81 240.71 o 13 0 2 195.68 326.97 475.20 o -14 1 2 27.80 -2.45 275.63 o -13 1 2 17.59 -87.72 222.19 o -12 1 2 340.79 457.50 208.45 o -11 1 2 408.63 543.56 363.91 o -10 1 2 4.18 79.48 202.00 o -9 1 2 254.63 402.82 271.34 o -8 1 2 164.78 164.75 232.33 o -7 1 2 7.25 -274.11 274.11 o -6 1 2 1.02 15.64 205.61 o -5 1 2 2785.55 3113.65 231.12 o -4 1 2 7547.75 7645.07 327.95 o -3 1 2 4677.25 4831.36 301.32 o -2 1 2 6270.10 5927.08 345.74 o -1 1 2 5994.42 5818.22 406.61 o 0 1 2 6491.59 5608.53 327.89 o 1 1 2 12290.68 11921.34 396.75 o 2 1 2 9148.30 9150.98 417.89 o 3 1 2 3955.16 3775.09 484.99 o 4 1 2 28.09 234.70 307.16 o 5 1 2 617.18 837.02 384.11 o 6 1 2 0.37 104.35 241.78 o 7 1 2 2.07 155.80 247.55 o 8 1 2 0.61 45.10 266.13 o 9 1 2 13.51 0.96 174.44 o 10 1 2 197.08 203.11 161.50 o 11 1 2 484.77 545.85 161.42 o 12 1 2 0.01 369.94 249.37 o 13 1 2 32.03 291.71 177.54 o -13 2 2 1736.26 1506.00 307.88 o -12 2 2 2328.14 2036.31 334.06 o -11 2 2 1024.34 1091.03 220.51 o -10 2 2 309.99 385.55 268.78 o -9 2 2 4251.72 4464.28 313.32 o -8 2 2 10259.42 10183.50 357.05 o -7 2 2 6287.46 6197.50 282.98 o -6 2 2 6743.38 6652.53 266.80 o -5 2 2 3713.55 3898.26 261.74 o -4 2 2 1837.66 1587.25 231.95 o -3 2 2 15787.35 14915.60 372.02 o -2 2 2 13824.66 13388.62 414.85 o -1 2 2 7988.87 7424.26 261.29 o 0 2 2 12846.32 12086.25 322.45 o 1 2 2 144.74 136.08 357.06 o 2 2 2 37.82 59.29 289.24 o 3 2 2 14125.09 13116.97 736.48 o 4 2 2 4214.15 4010.07 486.14 o 5 2 2 925.82 632.74 388.36 o 6 2 2 1267.81 1296.38 220.08 o 7 2 2 147.46 27.83 177.65 o 8 2 2 564.08 636.62 209.72 o 9 2 2 2369.20 2410.60 277.51 o 10 2 2 834.41 1124.43 181.59 o 11 2 2 84.06 95.45 144.10 o 12 2 2 192.64 357.87 159.87 o -13 3 2 3.09 123.34 253.62 o -12 3 2 151.78 190.24 208.80 o -11 3 2 332.82 373.13 285.76 o -10 3 2 35.52 269.45 266.51 o -9 3 2 1140.04 1163.30 213.61 o -8 3 2 847.28 976.05 226.29 o -7 3 2 885.85 1045.66 280.51 o -6 3 2 825.96 1029.60 242.39 o -5 3 2 3.84 -12.75 261.82 o -4 3 2 202.62 222.17 261.64 o -3 3 2 2855.73 2630.47 267.77 o -2 3 2 417.70 394.82 189.69 o -1 3 2 18.53 46.56 171.73 o 0 3 2 3598.92 3021.60 237.63 o 1 3 2 3908.75 3644.19 313.06 o 2 3 2 1361.95 1206.36 277.12 o 3 3 2 10.62 103.12 267.91 o 4 3 2 798.74 833.01 479.13 o 5 3 2 384.45 447.09 309.53 o 6 3 2 16.89 -39.39 262.34 o 7 3 2 627.06 527.78 220.41 o 8 3 2 45.03 24.94 213.02 o 9 3 2 80.17 34.08 170.58 o 10 3 2 228.03 501.04 178.58 o 11 3 2 454.02 502.95 150.04 o 12 3 2 0.19 40.51 173.54 o -13 4 2 174.94 290.51 264.27 o -12 4 2 322.69 310.91 212.84 o -11 4 2 1806.77 1751.29 280.26 o -10 4 2 1941.98 1744.02 352.09 o -9 4 2 583.75 528.56 230.92 o -8 4 2 10.10 89.57 256.42 o -7 4 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