#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204312.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_2204312_Fobs loop_ _publ_author_name 'Sofield, Chadwick D.' 'Walter, Marc D.' 'Andersen, Richard A.' _publ_section_title ; \m~2~-Oxo-bis[bis(\h^5^-1,3-di-tert-butylcyclopentadienyl)titanium(III)] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1417 _journal_page_last m1419 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.196 _cell_angle_beta 101.945 _cell_angle_gamma 103.992 _cell_length_a 10.6900 _cell_length_b 11.7225 _cell_length_c 20.2272 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8238 _[local]_cod_data_source_file cv6367Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cp2tio in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.20 _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' 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 43417.85 66754.04 3092.25 o 2 0 0 1770.51 2658.89 87.21 o 3 0 0 12850.87 18061.78 1000.26 o 4 0 0 1242.60 1418.61 71.63 o 5 0 0 2492.79 3000.68 113.92 o 6 0 0 1817.52 1945.32 57.87 o 7 0 0 63.13 39.51 30.17 o 8 0 0 301.50 343.28 39.91 o 9 0 0 89.37 76.82 39.97 o 10 0 0 738.14 868.80 83.21 o 11 0 0 8.78 21.40 74.88 o 12 0 0 0.60 100.77 86.15 o -11 1 0 179.26 159.91 54.52 o -10 1 0 62.09 70.10 46.31 o -9 1 0 818.12 903.03 54.97 o -8 1 0 675.91 796.29 53.73 o -7 1 0 128.98 226.85 32.68 o -6 1 0 0.83 119.66 20.89 o -5 1 0 34.63 52.21 17.07 o -2 1 0 17.99 247.24 29.94 o 1 1 0 13.09 53.82 14.21 o 2 1 0 247.87 352.78 29.48 o 3 1 0 120.52 118.08 23.85 o 4 1 0 1749.17 1695.47 66.88 o 5 1 0 705.76 743.86 49.00 o 6 1 0 2.76 518.55 46.63 o 8 1 0 1285.61 1132.32 72.27 o 9 1 0 894.02 834.50 72.11 o 10 1 0 9.11 158.67 67.21 o 11 1 0 2.24 36.58 77.01 o -12 2 0 22.36 -51.12 83.13 o -11 2 0 493.13 551.87 86.81 o -10 2 0 708.17 746.89 75.01 o -9 2 0 2260.63 2372.75 192.27 o -8 2 0 2580.54 2788.62 84.85 o -7 2 0 1089.21 1237.42 49.54 o -6 2 0 576.75 537.38 26.25 o -5 2 0 42.99 25.01 19.75 o -4 2 0 4267.36 5822.80 94.55 o -3 2 0 5235.09 7153.10 179.03 o -2 2 0 4537.37 6283.28 304.07 o -1 2 0 806.18 923.90 23.14 o 0 2 0 9.54 9.74 11.23 o 1 2 0 48.17 32.17 20.58 o 2 2 0 825.42 842.02 41.48 o 3 2 0 580.17 611.48 41.57 o 4 2 0 1556.44 1567.26 66.23 o 5 2 0 867.48 868.88 53.82 o 6 2 0 4348.76 4390.47 147.24 o 7 2 0 1449.82 1399.20 76.03 o 8 2 0 208.44 213.87 50.06 o 9 2 0 469.22 515.70 65.82 o 10 2 0 154.54 124.13 64.51 o 11 2 0 496.60 569.27 89.26 o -12 3 0 34.15 152.87 89.99 o -11 3 0 2.40 133.35 71.70 o -10 3 0 96.63 176.88 64.02 o -7 3 0 716.74 769.02 51.69 o -6 3 0 71.86 330.75 32.31 o -4 3 0 1082.76 1051.90 33.71 o -3 3 0 34.39 46.89 16.89 o -2 3 0 17.59 3.04 12.27 o -1 3 0 7.45 16.14 12.72 o 0 3 0 39.22 41.97 14.69 o 1 3 0 49.08 26.30 22.21 o 2 3 0 86.36 38.22 25.40 o 3 3 0 336.19 468.74 41.57 o 4 3 0 47.69 176.14 37.56 o 6 3 0 401.73 349.76 49.16 o 7 3 0 88.48 141.36 49.90 o 9 3 0 25.12 132.86 57.16 o 10 3 0 63.38 59.53 63.45 o -12 4 0 775.24 1013.83 103.96 o -11 4 0 589.55 658.52 85.91 o -10 4 0 928.99 918.62 84.52 o -9 4 0 80.38 122.66 56.67 o -8 4 0 55.35 91.71 50.79 o -7 4 0 29.64 36.83 31.83 o -6 4 0 2.98 25.70 36.18 o -5 4 0 0.26 6.70 18.69 o -4 4 0 314.06 420.36 21.31 o -3 4 0 1627.55 1859.62 55.24 o -2 4 0 3502.90 3637.28 126.05 o -1 4 0 947.18 1012.57 30.50 o 0 4 0 8.50 -5.69 14.99 o 1 4 0 4371.47 3697.90 112.53 o 2 4 0 1970.34 1795.17 70.64 o 3 4 0 41.77 26.95 33.48 o 4 4 0 2937.96 3046.24 110.65 o 5 4 0 1530.52 1574.85 77.99 o 6 4 0 3.83 15.84 43.85 o 7 4 0 550.93 587.97 63.45 o 8 4 0 106.37 147.89 55.86 o 9 4 0 24.85 4.41 59.86 o 10 4 0 9.77 5.55 65.82 o -11 5 0 372.27 314.56 77.82 o -10 5 0 366.30 297.00 68.76 o -9 5 0 656.44 594.25 70.31 o -8 5 0 1807.14 1839.11 98.97 o -7 5 0 576.03 1069.85 75.62 o -5 5 0 336.16 426.87 49.24 o -4 5 0 30.58 64.78 25.69 o -3 5 0 115.21 129.19 19.80 o -2 5 0 8.60 5.57 16.82 o -1 5 0 1.18 -14.87 15.40 o 0 5 0 38.08 42.88 18.04 o 1 5 0 18.71 -28.50 28.50 o 2 5 0 1237.98 1191.37 59.69 o 3 5 0 221.68 165.86 37.97 o 4 5 0 11.30 26.54 40.50 o 5 5 0 271.26 272.91 47.12 o 6 5 0 102.18 93.58 49.49 o 7 5 0 55.82 72.35 55.94 o 8 5 0 49.05 76.27 62.39 o 9 5 0 2.76 77.58 65.82 o -11 6 0 8.59 65.74 72.11 o -10 6 0 912.84 932.17 87.95 o -9 6 0 44.23 16.09 61.41 o -8 6 0 118.69 113.76 55.86 o -7 6 0 926.44 1045.11 74.15 o -6 6 0 1243.36 1440.84 81.83 o -5 6 0 1392.71 1420.28 50.70 o -4 6 0 2868.66 2987.94 58.67 o -3 6 0 67.11 114.02 21.20 o -2 6 0 6353.17 5779.09 141.77 o -1 6 0 10379.72 10375.73 258.85 o 0 6 0 73.31 45.00 28.99 o 1 6 0 290.74 322.32 37.07 o 2 6 0 5.83 -4.33 32.91 o 3 6 0 40.47 22.78 39.69 o 4 6 0 95.06 58.71 44.51 o 5 6 0 854.32 861.13 67.04 o 6 6 0 2086.35 2094.06 104.12 o 7 6 0 1216.21 1287.56 91.87 o 8 6 0 520.50 598.66 81.09 o -11 7 0 9.60 -51.28 73.99 o -10 7 0 53.04 35.60 74.80 o -9 7 0 317.72 274.71 69.74 o -8 7 0 493.64 449.47 66.88 o -7 7 0 0.01 65.74 55.69 o -6 7 0 360.16 359.72 62.14 o -5 7 0 114.36 93.61 31.23 o -4 7 0 1.25 -10.29 32.83 o -3 7 0 28.19 29.80 22.22 o -2 7 0 9.26 3.07 17.04 o -1 7 0 1.93 -4.56 18.44 o 0 7 0 11.95 19.11 32.17 o 1 7 0 0.66 -2.69 32.66 o 2 7 0 49.66 44.18 37.16 o 3 7 0 222.51 171.00 49.16 o 4 7 0 27.24 50.30 51.45 o 5 7 0 123.66 125.43 55.20 o 6 7 0 52.03 66.64 57.33 o 7 7 0 0.93 39.69 65.08 o 8 7 0 19.32 58.47 74.64 o -10 8 0 223.48 332.28 81.34 o -9 8 0 175.92 216.40 70.07 o -8 8 0 1674.83 1818.29 106.16 o -7 8 0 843.65 940.09 80.52 o -6 8 0 299.18 331.06 68.51 o -5 8 0 366.24 337.76 35.87 o -4 8 0 1.48 10.70 36.67 o -3 8 0 365.11 320.36 45.57 o -2 8 0 1177.93 1147.76 66.96 o -1 8 0 95.08 51.84 21.30 o 0 8 0 2.10 16.88 29.05 o 1 8 0 88.60 88.19 39.44 o 2 8 0 1910.89 1829.72 86.64 o 3 8 0 1708.64 1875.29 94.24 o 4 8 0 1420.11 1523.57 90.89 o 5 8 0 2090.69 2073.07 106.81 o 6 8 0 219.54 208.48 65.00 o 7 8 0 44.24 122.00 72.43 o -10 9 0 0.14 2.12 74.80 o -9 9 0 16.99 31.85 66.31 o -8 9 0 2.60 46.14 62.39 o -7 9 0 53.83 20.25 65.90 o -6 9 0 217.10 236.66 66.96 o -5 9 0 45.84 109.02 56.35 o -4 9 0 34.21 23.68 42.55 o -3 9 0 12.33 3.76 43.69 o -2 9 0 4.95 12.17 42.38 o -1 9 0 0.34 1.39 45.81 o 0 9 0 14.80 11.84 31.51 o 1 9 0 0.83 6.91 34.87 o 2 9 0 43.26 51.86 51.04 o 3 9 0 6.27 -19.68 54.14 o 4 9 0 62.34 118.57 64.10 o 5 9 0 200.17 210.77 65.08 o 6 9 0 163.18 245.15 73.99 o -9 10 0 611.01 630.27 88.28 o -8 10 0 742.17 829.28 89.09 o -7 10 0 1004.79 1289.12 102.49 o -6 10 0 3905.87 4295.34 168.39 o -5 10 0 4492.18 4357.40 165.53 o -4 10 0 3071.84 3103.07 125.92 o -3 10 0 1404.23 1577.22 89.66 o -2 10 0 548.61 534.97 60.84 o -1 10 0 767.13 659.91 67.04 o 0 10 0 832.69 920.74 79.21 o 1 10 0 189.10 231.33 41.27 o 2 10 0 5.23 1.72 43.70 o 3 10 0 200.97 254.30 70.72 o 4 10 0 90.30 35.69 69.41 o 5 10 0 47.83 21.15 67.37 o -8 11 0 1.13 -68.51 82.56 o -7 11 0 4.70 60.43 84.68 o -6 11 0 60.01 101.42 78.80 o -5 11 0 56.16 58.22 63.37 o -4 11 0 0.34 19.60 51.94 o -3 11 0 14.83 43.28 55.69 o -2 11 0 6.15 -30.62 50.96 o -1 11 0 0.31 -24.17 53.65 o 0 11 0 26.76 71.05 58.63 o 1 11 0 7.05 -4.25 64.68 o 2 11 0 4.16 4.00 75.29 o 3 11 0 91.12 118.25 66.60 o 4 11 0 70.69 53.99 55.28 o 5 11 0 96.04 170.59 82.72 o -7 12 0 538.94 855.33 116.29 o -6 12 0 638.39 675.02 95.63 o -5 12 0 169.28 118.41 72.03 o -3 12 0 288.67 318.81 73.41 o -2 12 0 200.54 154.42 65.25 o -1 12 0 400.75 343.47 71.05 o 0 12 0 369.16 363.97 74.80 o 1 12 0 634.14 667.59 87.38 o 2 12 0 281.20 362.66 87.13 o -6 13 0 36.68 -10.78 94.56 o -5 13 0 8.22 43.20 82.89 o -3 13 0 2.50 5.47 73.41 o -2 13 0 3.52 -2.20 73.17 o -1 13 0 0.67 21.97 70.96 o 0 13 0 2.19 -12.17 72.60 o -3 14 0 288.55 386.67 92.69 o 3 -14 1 18.92 14.13 81.09 o 0 -13 1 287.10 268.99 81.74 o 1 -13 1 272.27 259.03 81.09 o 2 -13 1 90.52 103.14 77.82 o 3 -13 1 0.18 12.17 68.68 o -2 -12 1 169.00 175.25 81.17 o -1 -12 1 1.21 39.93 68.11 o 0 -12 1 3.99 81.17 66.39 o 1 -12 1 31.06 34.38 60.59 o 2 -12 1 81.93 90.07 65.17 o 3 -12 1 350.39 331.30 71.05 o 4 -12 1 178.79 177.37 65.90 o 6 -12 1 10.72 16.99 81.83 o 7 -12 1 9.86 115.55 123.39 o -5 -11 1 16.83 42.79 81.09 o -4 -11 1 3.31 -9.55 52.39 o -3 -11 1 26.77 31.44 72.43 o -2 -11 1 0.21 16.09 66.47 o -1 -11 1 32.97 -13.47 62.39 o 0 -11 1 279.14 317.83 66.31 o 1 -11 1 13.19 16.09 53.82 o 2 -11 1 93.81 80.93 56.51 o 3 -11 1 604.47 693.39 71.94 o 4 -11 1 1093.86 1093.78 82.15 o 6 -11 1 841.71 781.01 91.54 o 7 -11 1 844.78 1133.06 113.92 o 8 -11 1 910.18 1006.65 105.02 o -6 -10 1 415.93 451.59 86.89 o -5 -10 1 324.46 399.49 78.48 o -4 -10 1 583.68 598.40 55.67 o -3 -10 1 606.84 675.01 58.03 o -2 -10 1 533.50 561.31 51.79 o -1 -10 1 198.95 203.58 61.74 o 0 -10 1 0.23 -31.03 49.73 o 1 -10 1 45.27 81.83 50.39 o 2 -10 1 30.83 36.91 49.65 o 3 -10 1 47.09 14.54 49.73 o 4 -10 1 10.10 59.94 49.24 o 5 -10 1 0.08 55.94 59.29 o 6 -10 1 18.69 172.63 70.23 o 7 -10 1 0.78 62.14 79.38 o 8 -10 1 2.93 123.06 76.35 o 9 -10 1 0.08 67.13 74.64 o -6 -9 1 10.63 -33.97 66.80 o -5 -9 1 73.43 99.79 61.65 o -4 -9 1 26.00 33.97 55.37 o -3 -9 1 103.55 158.51 59.04 o -2 -9 1 1762.21 1916.38 72.84 o -1 -9 1 230.34 269.30 38.47 o 0 -9 1 26.62 63.37 50.71 o 1 -9 1 672.71 701.07 62.06 o 2 -9 1 1571.28 1521.77 85.17 o 3 -9 1 1628.69 1661.25 86.24 o 4 -9 1 326.44 352.94 51.20 o 5 -9 1 1137.55 1284.64 107.06 o 6 -9 1 1027.71 1105.05 84.68 o 7 -9 1 76.51 146.42 73.66 o 8 -9 1 0.24 48.75 63.61 o 9 -9 1 34.86 21.40 64.59 o 10 -9 1 655.84 743.37 97.83 o -7 -8 1 187.94 252.50 74.80 o -6 -8 1 520.15 548.44 74.23 o -5 -8 1 152.33 331.71 62.39 o -4 -8 1 63.30 149.85 53.33 o -3 -8 1 88.11 145.52 53.24 o -2 -8 1 92.02 100.36 48.34 o -1 -8 1 373.32 328.84 35.77 o 0 -8 1 432.73 468.88 35.57 o 1 -8 1 241.68 221.94 29.46 o 2 -8 1 756.45 655.50 55.04 o 3 -8 1 360.45 303.86 46.14 o 4 -8 1 203.41 184.15 41.40 o 5 -8 1 468.95 437.94 53.53 o 6 -8 1 92.32 129.19 77.99 o 7 -8 1 0.59 225.96 68.92 o 8 -8 1 7.57 237.72 65.90 o 9 -8 1 0.03 16.17 66.55 o 10 -8 1 0.03 108.20 74.15 o -8 -7 1 163.58 262.87 73.74 o -7 -7 1 73.65 101.18 63.70 o -6 -7 1 579.86 507.12 69.09 o -5 -7 1 643.62 629.94 63.70 o -4 -7 1 736.65 867.90 68.19 o -3 -7 1 982.10 1161.64 71.70 o -2 -7 1 471.34 514.63 52.26 o -1 -7 1 943.68 948.34 55.69 o 0 -7 1 1468.52 1547.16 51.08 o 1 -7 1 76.02 99.72 24.42 o 2 -7 1 433.14 417.37 23.57 o 3 -7 1 88.28 72.92 34.05 o 4 -7 1 1695.90 1900.93 80.52 o 5 -7 1 1030.52 1062.74 87.38 o 6 -7 1 111.70 123.47 55.37 o 7 -7 1 1286.96 1405.89 86.97 o 8 -7 1 1572.32 1768.06 100.20 o 9 -7 1 281.89 308.76 67.21 o 10 -7 1 350.96 455.35 82.15 o 11 -7 1 31.67 39.61 77.09 o -9 -6 1 6.63 -5.06 66.06 o -8 -6 1 19.52 157.04 65.90 o -7 -6 1 34.41 330.24 65.74 o -6 -6 1 113.83 527.62 65.90 o -5 -6 1 516.50 493.73 57.33 o -4 -6 1 1553.79 1497.93 78.80 o -3 -6 1 775.53 703.93 55.61 o -2 -6 1 2158.54 2101.90 84.60 o -1 -6 1 1364.27 1170.71 56.92 o 0 -6 1 58.51 88.75 23.17 o 1 -6 1 2385.46 2074.89 60.96 o 2 -6 1 4744.05 4222.21 190.06 o 3 -6 1 482.61 424.33 23.54 o 4 -6 1 82.31 492.09 49.81 o 5 -6 1 13.27 48.74 30.98 o 6 -6 1 76.05 183.00 51.28 o 7 -6 1 22.62 125.19 55.20 o 8 -6 1 45.49 27.36 53.08 o 9 -6 1 0.00 5.06 62.96 o 10 -6 1 9.02 112.12 69.33 o 11 -6 1 5.62 57.57 72.92 o -9 -5 1 304.74 315.38 71.94 o -8 -5 1 931.62 888.24 78.48 o -7 -5 1 40.76 17.15 53.49 o -6 -5 1 1236.55 1254.16 79.29 o -5 -5 1 221.23 214.61 45.98 o -4 -5 1 7.21 1.47 35.93 o -3 -5 1 2.50 18.78 35.20 o -2 -5 1 3033.47 3105.52 105.18 o -1 -5 1 8812.95 10191.58 276.34 o 0 -5 1 8396.51 10050.38 248.09 o 1 -5 1 4519.68 5108.19 84.40 o 2 -5 1 928.57 882.75 52.47 o 3 -5 1 3096.75 3970.07 309.74 o 4 -5 1 1287.85 1247.44 75.60 o 5 -5 1 1934.45 2044.38 83.96 o 6 -5 1 6225.80 6948.25 183.49 o 7 -5 1 2920.16 3405.06 131.48 o 8 -5 1 991.84 923.27 78.89 o 9 -5 1 532.89 455.27 69.98 o 10 -5 1 91.23 119.31 63.94 o 11 -5 1 103.39 110.08 73.50 o -10 -4 1 192.70 318.97 74.64 o -9 -4 1 241.72 255.44 62.80 o -8 -4 1 109.57 134.82 54.88 o -7 -4 1 11.37 105.59 50.63 o -6 -4 1 314.75 238.45 48.75 o -5 -4 1 398.73 687.02 55.94 o -4 -4 1 245.19 431.01 43.85 o -3 -4 1 1669.39 1553.05 69.33 o -2 -4 1 232.72 313.50 35.60 o -1 -4 1 514.98 457.47 33.15 o 0 -4 1 857.99 750.14 27.32 o 1 -4 1 1901.39 1622.74 32.94 o 2 -4 1 290.46 277.13 46.10 o 3 -4 1 36.04 53.51 14.14 o 4 -4 1 836.53 953.59 61.18 o 5 -4 1 356.22 383.82 23.09 o 6 -4 1 153.51 160.58 22.73 o 7 -4 1 207.37 216.83 34.27 o 8 -4 1 29.04 16.66 52.10 o 9 -4 1 27.12 43.85 54.31 o 10 -4 1 26.85 161.20 66.39 o 11 -4 1 1.18 52.84 71.45 o 12 -4 1 110.25 252.99 86.32 o -10 -3 1 39.69 80.68 68.27 o -9 -3 1 222.99 195.09 57.98 o -8 -3 1 888.82 857.86 70.72 o -7 -3 1 18.93 48.43 45.16 o -6 -3 1 2.90 40.50 41.97 o -5 -3 1 71.25 96.77 37.24 o -4 -3 1 2083.35 2050.61 81.01 o -3 -3 1 2419.33 2756.50 93.91 o -2 -3 1 993.56 1072.47 49.16 o -1 -3 1 2055.43 2521.97 79.21 o 0 -3 1 8627.73 10297.45 426.07 o 1 -3 1 15.51 2.78 20.33 o 2 -3 1 40.23 51.25 14.86 o 3 -3 1 9.27 -6.93 12.79 o 4 -3 1 20.42 27.37 17.22 o 5 -3 1 3349.23 3869.80 139.86 o 6 -3 1 1427.78 1656.82 41.72 o 7 -3 1 863.55 907.57 43.19 o 8 -3 1 3573.80 3746.65 95.83 o 9 -3 1 4561.12 5111.88 183.74 o 10 -3 1 246.52 333.83 68.92 o 11 -3 1 636.87 800.94 91.13 o 12 -3 1 1716.37 1852.09 129.68 o -11 -2 1 45.38 85.83 79.21 o -10 -2 1 3.06 -11.02 64.10 o -9 -2 1 24.97 108.28 55.69 o -8 -2 1 21.46 119.63 48.92 o -7 -2 1 19.80 203.17 46.30 o -6 -2 1 454.64 957.16 60.10 o -5 -2 1 516.32 488.26 44.51 o -4 -2 1 729.86 793.51 47.12 o -3 -2 1 233.07 174.59 27.36 o -2 -2 1 344.69 333.51 28.83 o -1 -2 1 2507.05 2172.21 67.53 o 0 -2 1 13522.57 12365.60 224.65 o 1 -2 1 521.63 395.90 23.76 o 2 -2 1 80.84 92.64 69.03 o 3 -2 1 1482.46 1515.08 123.88 o 4 -2 1 41.77 60.27 30.43 o 5 -2 1 50.90 45.83 20.02 o 6 -2 1 3.27 88.68 42.75 o 7 -2 1 35.74 244.90 48.59 o 8 -2 1 1.34 352.62 57.98 o 9 -2 1 36.18 288.67 61.00 o 10 -2 1 8.52 64.19 62.63 o 11 -2 1 7.25 -13.72 73.50 o 12 -2 1 1.28 -82.81 82.81 o -11 -1 1 0.63 -49.24 73.82 o -10 -1 1 104.34 141.03 66.96 o -9 -1 1 15.12 -20.58 53.98 o -8 -1 1 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