#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228857.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_2228857_Fobs loop_ _publ_author_name 'Sung, Hui-Ling' 'Hsu, Hsiu-Ling' 'Kuo, Ting-Shen' _publ_section_title ; Azido[1,2-bis(diphenylphosphanyl)ethane-\k^2^P,P'](\h^5^-indenyl)ruthenium(II) ; _journal_coeditor_code RN2075 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m124 _journal_volume 67 _journal_year 2011 _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 96.015 _cell_angle_gamma 90.000 _cell_length_a 11.3307 _cell_length_b 14.5672 _cell_length_c 17.8731 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file rn2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a11385_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.28 _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 2303.31 2506.61 283.08 o 3 0 0 53467.64 57256.86 1172.73 o 4 0 0 397.35 738.00 289.81 o 5 0 0 4948.75 5917.50 580.32 o 6 0 0 1490.19 2038.92 469.79 o 7 0 0 711.05 964.19 420.79 o 8 0 0 510.86 334.17 415.68 o 9 0 0 14.05 -65.72 383.40 o 10 0 0 1087.01 1133.25 540.61 o 11 0 0 6152.92 6198.49 922.85 o 12 0 0 5523.79 4748.03 883.14 o 13 0 0 1259.41 1574.24 652.31 o 1 1 0 725.84 542.70 334.52 o 2 1 0 7748.27 7814.92 194.64 o 3 1 0 5668.59 6258.10 342.66 o 4 1 0 3294.00 3575.91 325.82 o 5 1 0 38.20 55.02 179.24 o 6 1 0 123.78 164.07 185.86 o 7 1 0 2416.36 2622.80 372.07 o 8 1 0 558.97 355.42 279.44 o 9 1 0 0.24 305.28 302.59 o 10 1 0 43.28 219.45 303.19 o 11 1 0 104.08 57.53 276.36 o 12 1 0 0.60 110.70 354.49 o 13 1 0 36.09 202.14 321.28 o 0 2 0 55638.12 65924.75 5881.04 o 1 2 0 40091.64 45574.42 2597.41 o 2 2 0 9212.07 8562.97 230.33 o 3 2 0 2586.78 2794.37 184.29 o 4 2 0 233.06 222.06 98.82 o 5 2 0 1395.81 1388.69 197.32 o 6 2 0 211.26 59.07 174.75 o 7 2 0 46.62 126.86 205.80 o 8 2 0 125.78 20.43 264.37 o 9 2 0 14.35 -116.71 272.42 o 10 2 0 2470.03 2539.36 852.14 o 11 2 0 4600.80 4154.17 566.35 o 12 2 0 2570.81 2345.93 468.90 o 13 2 0 1676.64 1831.95 442.29 o 1 3 0 20845.75 22378.83 855.39 o 2 3 0 982.86 1221.23 134.48 o 3 3 0 14762.68 15358.62 551.63 o 4 3 0 8744.24 8405.79 277.92 o 5 3 0 2520.66 2446.81 170.67 o 6 3 0 11215.38 10622.61 351.50 o 7 3 0 3530.89 3466.15 323.42 o 8 3 0 2469.98 2614.17 414.35 o 9 3 0 1287.05 774.00 564.30 o 10 3 0 10.17 -249.33 249.33 o 11 3 0 10.69 -139.43 264.72 o 12 3 0 103.58 52.96 287.05 o 13 3 0 141.27 144.08 292.19 o 0 4 0 295.45 548.58 183.49 o 1 4 0 1528.30 1617.94 161.58 o 2 4 0 469.69 590.12 122.74 o 3 4 0 2015.93 2066.00 151.94 o 4 4 0 3368.64 3544.68 190.18 o 5 4 0 8255.28 8506.41 324.35 o 6 4 0 468.71 453.85 134.37 o 7 4 0 188.26 166.31 160.04 o 8 4 0 1078.77 1319.27 336.25 o 9 4 0 1007.33 1236.29 350.60 o 10 4 0 405.72 318.96 281.27 o 11 4 0 53.71 -107.13 257.90 o 12 4 0 0.30 172.40 261.86 o 13 4 0 442.49 437.28 634.20 o 1 5 0 3.60 41.79 102.31 o 2 5 0 4181.65 4031.28 244.78 o 3 5 0 3578.43 3755.42 231.70 o 4 5 0 2661.61 2474.69 186.59 o 5 5 0 15901.79 15594.63 395.12 o 6 5 0 12755.59 12190.54 429.34 o 7 5 0 3369.92 3264.87 252.14 o 8 5 0 1193.16 1317.13 317.43 o 9 5 0 13.14 12.93 248.84 o 10 5 0 112.52 -35.51 219.25 o 11 5 0 114.54 -275.18 511.59 o 12 5 0 165.50 -126.10 553.62 o 0 6 0 8796.29 9262.64 446.73 o 1 6 0 905.69 732.16 153.31 o 2 6 0 2787.30 2690.43 216.25 o 3 6 0 12863.53 12434.03 616.49 o 4 6 0 8464.49 8687.58 294.62 o 5 6 0 2451.07 2446.09 206.48 o 6 6 0 39.20 -7.53 140.54 o 7 6 0 1870.12 1615.52 220.07 o 8 6 0 3273.90 2953.71 316.35 o 9 6 0 2689.75 2703.27 688.72 o 10 6 0 606.20 840.88 674.84 o 11 6 0 493.55 344.62 666.48 o 12 6 0 458.69 254.05 590.31 o 1 7 0 664.40 596.49 156.14 o 2 7 0 258.34 265.41 144.01 o 3 7 0 1.74 -17.51 126.29 o 4 7 0 6234.41 6115.20 293.57 o 5 7 0 7636.27 7241.11 318.60 o 6 7 0 3785.44 3158.26 254.69 o 7 7 0 3069.41 2659.79 312.29 o 8 7 0 11.54 23.11 227.86 o 9 7 0 19.12 -47.80 264.14 o 10 7 0 678.50 236.38 554.48 o 11 7 0 6.32 -153.96 542.70 o 12 7 0 8.08 -71.06 590.77 o 0 8 0 3165.60 3339.09 239.84 o 1 8 0 8831.93 9066.49 374.30 o 2 8 0 7784.09 7923.91 344.41 o 3 8 0 4673.54 4554.59 319.53 o 4 8 0 5517.18 5333.78 348.43 o 5 8 0 1540.44 1490.84 249.64 o 6 8 0 4.12 -58.36 202.54 o 7 8 0 1819.81 1528.40 293.52 o 8 8 0 5096.63 4666.19 383.55 o 9 8 0 2826.87 2762.03 467.11 o 10 8 0 1236.32 1630.00 669.11 o 11 8 0 822.84 956.53 766.80 o 1 9 0 582.29 486.44 176.86 o 2 9 0 429.67 358.20 168.74 o 3 9 0 848.52 604.85 200.41 o 4 9 0 4.09 -132.28 175.53 o 5 9 0 39.32 -70.25 192.66 o 6 9 0 834.01 756.07 252.86 o 7 9 0 815.74 743.19 275.48 o 8 9 0 183.22 121.76 239.37 o 9 9 0 0.38 -24.33 313.94 o 10 9 0 1.19 33.71 342.00 o 11 9 0 74.46 -374.81 536.43 o 0 10 0 435.11 406.05 251.54 o 1 10 0 985.27 1162.32 234.61 o 2 10 0 2003.19 1896.68 258.72 o 3 10 0 3555.88 3622.34 330.82 o 4 10 0 2141.21 2106.26 292.55 o 5 10 0 546.01 541.85 233.13 o 6 10 0 13.75 -5.84 206.71 o 7 10 0 1313.27 1187.55 290.21 o 8 10 0 1871.26 1576.36 320.08 o 9 10 0 2493.21 2233.17 734.75 o 10 10 0 2781.40 1945.53 479.02 o 1 11 0 1170.55 1229.37 349.98 o 2 11 0 4682.19 4712.69 404.31 o 3 11 0 2177.05 1889.80 288.33 o 4 11 0 809.36 798.35 251.94 o 5 11 0 793.60 644.61 248.36 o 6 11 0 838.08 839.42 252.40 o 7 11 0 1492.71 1535.43 318.58 o 8 11 0 906.85 779.32 293.94 o 9 11 0 475.86 393.42 399.63 o 10 11 0 449.57 681.25 456.58 o 0 12 0 102.35 485.81 522.50 o 1 12 0 57.38 -126.28 237.50 o 2 12 0 626.89 494.31 273.90 o 3 12 0 917.90 827.18 269.38 o 4 12 0 761.56 533.16 256.07 o 5 12 0 75.64 193.49 213.37 o 6 12 0 56.08 173.73 227.34 o 7 12 0 20.15 270.04 263.40 o 8 12 0 324.03 -5.50 260.28 o 9 12 0 530.63 181.47 639.31 o 1 13 0 4334.67 3825.66 414.89 o 2 13 0 2536.52 2002.28 354.59 o 3 13 0 1739.62 1727.19 313.63 o 4 13 0 3665.96 3546.15 412.62 o 5 13 0 2132.42 2259.31 359.06 o 6 13 0 2290.90 2013.86 353.73 o 7 13 0 1710.06 1596.94 363.80 o 8 13 0 504.90 518.06 311.28 o 0 14 0 1530.70 1580.51 721.52 o 1 14 0 1095.53 1210.28 290.38 o 2 14 0 829.50 741.44 285.49 o 3 14 0 72.27 388.87 277.12 o 4 14 0 403.01 802.24 282.79 o 5 14 0 131.19 109.92 247.81 o 6 14 0 22.24 -45.98 301.40 o 7 14 0 356.39 641.77 336.68 o 1 15 0 85.51 51.30 300.85 o 2 15 0 418.44 898.50 301.15 o 3 15 0 1592.61 1608.22 369.40 o 4 15 0 1716.01 1784.43 382.00 o 5 15 0 371.13 444.25 314.70 o 6 15 0 149.48 508.70 347.18 o 0 16 0 1590.02 1290.23 738.24 o 1 16 0 1690.59 2126.02 791.76 o 2 16 0 1841.29 1985.79 399.77 o 3 16 0 956.00 941.01 362.90 o 4 16 0 6.57 256.90 317.10 o 5 16 0 174.72 587.77 326.56 o 1 17 0 0.12 327.13 447.32 o 2 17 0 126.82 349.03 432.93 o -13 1 1 103.27 -161.99 319.35 o -12 1 1 187.84 -88.40 316.01 o -11 1 1 366.36 75.54 333.93 o -10 1 1 147.41 -44.06 302.45 o -9 1 1 31.81 -260.06 327.78 o -8 1 1 2222.55 2529.32 454.61 o -7 1 1 8254.97 8089.18 570.27 o -6 1 1 16701.21 16260.66 697.20 o -5 1 1 26965.22 26628.48 789.13 o -4 1 1 30251.24 29815.29 491.17 o -3 1 1 37564.65 38337.02 647.50 o -2 1 1 19322.35 20300.47 697.50 o 0 1 1 1406.43 1501.25 95.30 o 1 1 1 3702.01 3453.77 130.80 o 2 1 1 2496.11 2557.50 117.56 o 3 1 1 2379.35 2615.62 211.10 o 4 1 1 4960.24 4943.03 255.71 o 5 1 1 7372.64 6517.39 313.96 o 6 1 1 15139.88 16444.21 705.15 o 7 1 1 11200.38 11448.37 586.45 o 8 1 1 2854.15 2566.83 402.92 o 9 1 1 1595.97 1405.98 362.00 o 10 1 1 1505.69 1139.91 345.51 o 11 1 1 318.60 393.35 292.73 o 12 1 1 132.65 -43.66 271.89 o 13 1 1 348.58 263.44 301.17 o -13 2 1 468.90 508.28 360.58 o -12 2 1 63.11 297.08 343.25 o -11 2 1 2302.32 2504.66 497.36 o -10 2 1 1817.12 1633.83 425.93 o -9 2 1 1091.79 989.87 398.11 o -8 2 1 1779.13 1859.01 422.82 o -7 2 1 310.13 345.45 233.50 o -6 2 1 456.56 456.63 214.33 o -5 2 1 175.70 128.10 126.42 o -4 2 1 380.08 343.14 141.39 o -3 2 1 19.15 -21.71 114.97 o -2 2 1 9072.12 9087.11 271.47 o -1 2 1 2447.39 2592.57 206.78 o 0 2 1 24002.87 28471.79 1608.89 o 1 2 1 25192.13 25864.69 819.49 o 2 2 1 134.51 -58.65 143.15 o 3 2 1 6.39 36.63 75.73 o 4 2 1 1285.50 1307.96 128.00 o 5 2 1 1025.64 1289.24 182.36 o 6 2 1 2501.45 2707.47 257.82 o 7 2 1 2236.95 2333.25 275.06 o 8 2 1 1676.04 1773.44 345.11 o 9 2 1 489.06 351.02 286.88 o 10 2 1 1491.34 1554.99 373.43 o 11 2 1 2141.32 2418.92 436.86 o 12 2 1 877.86 1085.31 376.39 o 13 2 1 432.38 556.71 312.04 o -13 3 1 3.71 108.22 319.96 o -12 3 1 223.86 151.10 312.89 o -11 3 1 1.61 40.60 317.03 o -10 3 1 478.95 618.55 511.47 o -9 3 1 524.11 694.56 364.83 o -8 3 1 26.93 -7.99 306.74 o -7 3 1 16.34 23.44 201.54 o -6 3 1 1651.65 1602.92 166.19 o -5 3 1 4956.98 5258.10 248.61 o -4 3 1 2251.45 2150.33 189.55 o -3 3 1 3540.95 3233.41 198.75 o -2 3 1 8998.28 9493.02 553.83 o -1 3 1 20285.25 20840.24 806.98 o 0 3 1 2882.30 3438.52 175.85 o 1 3 1 573.51 533.44 108.74 o 2 3 1 10412.74 10617.65 361.60 o 3 3 1 3620.27 3886.01 148.95 o 4 3 1 2710.82 2886.09 152.70 o 5 3 1 1342.64 1336.77 130.90 o 6 3 1 2403.74 2625.58 216.51 o 7 3 1 3936.02 3730.14 287.50 o 8 3 1 995.29 951.72 279.11 o 9 3 1 28.81 -63.95 243.94 o 10 3 1 63.58 160.71 300.61 o 11 3 1 196.42 -143.73 226.46 o 12 3 1 0.33 -135.33 232.54 o 13 3 1 106.50 25.34 244.31 o -13 4 1 611.41 1238.63 396.39 o -12 4 1 1015.80 912.78 371.10 o -11 4 1 3251.59 3242.25 518.70 o -10 4 1 6937.31 7241.37 1155.66 o -9 4 1 3573.84 3743.84 529.57 o -8 4 1 1141.84 1327.39 376.47 o -7 4 1 2170.01 2240.89 218.70 o -6 4 1 280.73 313.06 144.59 o -5 4 1 86.35 -28.37 117.80 o -4 4 1 5.66 -48.24 103.66 o -3 4 1 4515.06 4572.56 237.77 o -2 4 1 3193.49 3411.16 204.00 o -1 4 1 560.19 497.20 98.31 o 0 4 1 10868.99 11215.74 296.00 o 1 4 1 1596.68 1511.96 148.14 o 2 4 1 1980.79 2076.21 183.37 o 3 4 1 3799.33 3670.73 166.29 o 4 4 1 1.66 20.84 80.93 o 5 4 1 5.86 -24.08 87.57 o 6 4 1 424.24 404.03 108.99 o 7 4 1 2668.57 2881.57 230.20 o 8 4 1 2011.20 2081.90 234.07 o 9 4 1 2703.49 2807.34 354.18 o 10 4 1 4644.97 4504.91 399.05 o 11 4 1 5581.74 5194.59 1069.39 o 12 4 1 3736.37 3188.42 928.19 o -12 5 1 875.79 801.09 335.73 o -11 5 1 245.13 207.68 311.06 o -10 5 1 209.54 205.24 295.55 o -9 5 1 854.98 1016.36 378.95 o -8 5 1 4379.51 3958.74 351.89 o -7 5 1 5344.37 5121.79 380.17 o -6 5 1 2288.34 2625.48 227.01 o -5 5 1 1285.71 1242.08 174.69 o -4 5 1 128.23 282.13 128.44 o -3 5 1 6.02 -70.21 111.87 o -2 5 1 4537.44 5220.51 245.58 o -1 5 1 7018.25 6747.52 248.68 o 0 5 1 6147.14 6047.12 230.13 o 1 5 1 658.17 777.71 130.16 o 2 5 1 31.66 -13.35 99.06 o 3 5 1 210.21 220.39 96.89 o 4 5 1 1024.34 1073.44 136.09 o 5 5 1 1074.15 1130.91 137.37 o 6 5 1 937.97 962.52 152.99 o 7 5 1 643.06 481.41 277.76 o 8 5 1 875.10 824.14 488.73 o 9 5 1 1429.30 1479.72 667.87 o 10 5 1 6.65 158.38 496.72 o 11 5 1 116.23 -117.50 534.11 o 12 5 1 17.55 89.41 557.33 o -12 6 1 1724.59 2635.26 958.62 o -11 6 1 138.99 107.03 275.17 o -10 6 1 1357.28 1377.36 378.61 o -9 6 1 2740.89 2664.80 430.69 o -8 6 1 82.91 126.99 245.51 o -7 6 1 14.67 -35.40 212.99 o -6 6 1 136.94 211.92 156.29 o -5 6 1 6.74 -48.87 132.26 o -4 6 1 230.31 123.74 125.47 o -3 6 1 1188.14 1148.76 175.64 o -2 6 1 5829.34 5787.98 295.97 o -1 6 1 21396.55 20884.34 688.96 o 0 6 1 22245.86 22479.55 385.45 o 1 6 1 8847.63 8994.26 308.62 o 2 6 1 4156.92 4126.36 248.80 o 3 6 1 6613.94 6617.91 261.85 o 4 6 1 372.41 504.81 130.79 o 5 6 1 1020.23 1055.66 153.63 o 6 6 1 65.36 93.40 118.89 o 7 6 1 259.52 30.89 276.56 o 8 6 1 970.01 665.89 310.03 o 9 6 1 402.62 738.24 608.89 o 10 6 1 2098.65 2310.38 843.43 o 11 6 1 1631.22 1668.99 793.04 o 12 6 1 1317.33 2023.13 868.51 o -12 7 1 831.06 1740.28 862.71 o -11 7 1 229.32 -333.01 478.38 o -10 7 1 22.30 -481.05 481.05 o -9 7 1 1349.91 1567.51 297.65 o -8 7 1 7096.94 6422.40 465.60 o -7 7 1 4055.25 3581.37 356.49 o -6 7 1 3651.48 3279.09 311.50 o -5 7 1 8179.52 8010.59 342.63 o -4 7 1 2715.85 2549.01 255.29 o -3 7 1 1644.85 1545.98 210.44 o -2 7 1 4773.45 4742.90 319.01 o -1 7 1 2639.79 2559.36 156.56 o 0 7 1 73.12 139.04 94.37 o 1 7 1 39.17 51.47 122.16 o 2 7 1 131.27 222.67 134.62 o 3 7 1 6890.99 6410.95 286.46 o 4 7 1 7736.21 7430.68 295.72 o 5 7 1 8247.34 7617.98 306.79 o 6 7 1 13028.80 12499.01 573.11 o 7 7 1 2075.30 1868.76 418.21 o 8 7 1 729.51 634.47 351.27 o 9 7 1 1336.98 567.02 559.41 o 10 7 1 142.97 -55.04 534.34 o 11 7 1 0.18 101.71 541.54 o 12 7 1 300.38 577.54 670.66 o -11 8 1 752.19 462.82 700.62 o -10 8 1 75.69 124.25 309.07 o -9 8 1 60.07 -73.31 234.85 o -8 8 1 0.10 27.31 239.63 o -7 8 1 404.75 262.34 248.39 o -6 8 1 11.67 -111.59 206.25 o -5 8 1 601.79 692.90 221.46 o -4 8 1 104.96 76.25 167.91 o -3 8 1 264.09 196.46 162.34 o -2 8 1 33.19 40.32 140.48 o -1 8 1 2013.20 1793.74 169.00 o 0 8 1 4889.46 4828.14 210.59 o 1 8 1 2097.98 2300.49 233.03 o 2 8 1 771.32 662.93 174.75 o 3 8 1 74.79 25.03 147.78 o 4 8 1 67.48 -45.21 144.33 o 5 8 1 43.19 -86.14 175.25 o 6 8 1 725.89 813.37 228.93 o 7 8 1 1171.15 1207.25 349.65 o 8 8 1 263.30 294.45 339.61 o 9 8 1 211.28 -111.33 322.94 o 10 8 1 0.23 -1042.98 1130.46 o 11 8 1 387.57 736.84 710.14 o -11 9 1 103.20 -1035.20 1615.34 o -10 9 1 137.70 -166.80 320.66 o -9 9 1 1365.18 1161.96 307.11 o -8 9 1 1968.83 1710.34 338.63 o -7 9 1 3171.47 2710.66 357.42 o -6 9 1 5622.92 5477.33 408.70 o -5 9 1 4611.93 4567.86 369.82 o -4 9 1 2417.23 2790.74 299.85 o -3 9 1 841.50 637.39 203.78 o -2 9 1 169.63 372.36 184.93 o -1 9 1 1106.10 1058.02 187.84 o 0 9 1 157.23 241.01 102.08 o 1 9 1 1728.71 1954.46 236.12 o 2 9 1 1025.28 1058.38 209.62 o 3 9 1 1850.63 1782.51 246.59 o 4 9 1 6468.43 6959.15 401.48 o 5 9 1 7033.34 6668.83 409.49 o 6 9 1 10483.11 10534.34 460.84 o 7 9 1 8690.99 8390.53 441.07 o 8 9 1 1303.79 1560.89 416.11 o 9 9 1 585.25 464.96 364.29 o 10 9 1 111.92 94.45 584.02 o 11 9 1 185.69 99.16 623.52 o -10 10 1 24.33 521.85 391.33 o -9 10 1 628.37 354.23 276.26 o -8 10 1 782.55 727.69 284.74 o -7 10 1 625.69 531.79 262.36 o -6 10 1 435.97 525.53 245.55 o -5 10 1 122.30 234.52 219.59 o -4 10 1 2354.43 2447.22 305.87 o -3 10 1 3154.78 3299.79 325.15 o -2 10 1 986.62 1096.08 240.78 o -1 10 1 274.08 74.88 194.84 o 0 10 1 267.22 213.26 130.33 o 1 10 1 57.90 88.65 170.95 o 2 10 1 131.12 209.93 180.14 o 3 10 1 1028.28 1024.85 240.09 o 4 10 1 1428.16 1058.08 252.51 o 5 10 1 1130.65 1244.69 258.93 o 6 10 1 87.28 -41.06 205.19 o 7 10 1 1176.43 1292.65 274.34 o 8 10 1 1906.69 2228.58 492.13 o 9 10 1 597.69 757.13 451.44 o 10 10 1 229.95 -68.90 369.69 o -10 11 1 24.18 75.48 389.98 o -9 11 1 222.29 119.92 274.82 o -8 11 1 635.54 946.99 300.45 o -7 11 1 2051.25 2219.21 351.11 o -6 11 1 905.85 991.36 265.06 o -5 11 1 501.75 417.27 240.35 o -4 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