#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104031.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_2104031_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Ohashi, Haruo' 'Roth, Georg' _publ_section_title ; Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<T<100K) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 730 _journal_page_last 746 _journal_volume 59 _journal_year 2003 _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 106.835 _cell_angle_gamma 90.000 _cell_length_a 9.7017 _cell_length_b 8.8798 _cell_length_c 5.3045 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.6700 _[local]_cod_data_source_file ws5001260sup3.hkl _[local]_cod_data_source_block 260 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaTiSi2O6 Haruo OHASI' _shelx_refln_list_code 4 _shelx_F_calc_maximum 176.78 _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 0 154.37 135.37 18.53 o 8 0 0 5022.42 4901.27 29.05 o 10 0 0 4031.93 4198.68 31.14 o 1 1 0 1245.99 1190.14 20.74 o 3 1 0 12943.06 12634.20 53.75 o 5 1 0 1821.77 1943.68 35.14 o 7 1 0 3955.93 3902.94 31.44 o 9 1 0 395.69 412.53 12.11 o 11 1 0 1291.30 1335.87 23.37 o 0 2 0 4427.67 4291.66 31.70 o 2 2 0 1534.45 1424.87 31.74 o 4 2 0 25.28 41.07 8.10 o 6 2 0 3.59 10.27 7.64 o 8 2 0 57.36 67.24 8.37 o 10 2 0 364.65 373.00 13.43 o 12 2 0 97.70 99.74 13.20 o 1 3 0 223.24 274.82 9.19 o 3 3 0 1559.27 1565.69 24.21 o 5 3 0 150.63 137.62 7.48 o 7 3 0 563.28 559.91 8.70 o 9 3 0 188.49 190.50 9.60 o 11 3 0 43.68 48.30 11.13 o 13 3 0 189.95 188.85 15.73 o 2 4 0 340.20 396.14 10.60 o 4 4 0 8630.68 8366.46 54.87 o 6 4 0 7.52 8.92 7.00 o 8 4 0 14.66 17.67 7.64 o 10 4 0 4725.31 4805.86 124.10 o 12 4 0 4.42 9.81 11.18 o 1 5 0 10055.81 9783.32 329.06 o 3 5 0 6092.12 5707.57 381.74 o 5 5 0 36.02 24.74 8.37 o 7 5 0 13643.52 13935.13 283.68 o 9 5 0 375.54 378.40 9.27 o 11 5 0 1112.80 1131.91 53.92 o 0 6 0 14366.64 13990.72 30.79 o 2 6 0 177.23 180.63 7.46 o 4 6 0 948.70 1014.33 12.97 o 6 6 0 298.84 312.56 11.40 o 8 6 0 421.80 420.34 9.15 o 10 6 0 3642.56 3611.22 76.42 o 12 6 0 604.85 599.88 27.73 o 1 7 0 423.87 451.10 8.63 o 3 7 0 6.05 19.51 7.89 o 5 7 0 2102.39 2115.16 63.47 o 7 7 0 2908.75 2820.12 54.93 o 9 7 0 67.71 57.49 7.72 o 11 7 0 0.40 4.14 9.55 o 0 8 0 25.20 32.84 10.95 o 2 8 0 22.31 11.28 8.08 o 4 8 0 684.21 696.27 10.17 o 6 8 0 252.22 241.51 6.63 o 8 8 0 86.16 86.69 7.45 o 10 8 0 746.12 767.50 18.81 o 1 9 0 83.59 118.24 11.05 o 3 9 0 1817.81 1851.37 45.06 o 5 9 0 126.50 141.96 8.16 o 7 9 0 416.87 435.53 16.71 o 9 9 0 133.68 145.14 8.61 o 0 10 0 5594.05 5764.29 20.21 o 2 10 0 207.46 235.40 9.98 o 4 10 0 2796.34 2888.98 83.69 o 6 10 0 1307.99 1249.82 49.40 o 8 10 0 343.11 339.17 15.66 o 1 11 0 115.05 116.25 7.34 o 3 11 0 2608.53 2633.43 86.32 o 5 11 0 274.69 291.74 10.52 o 7 11 0 1555.50 1558.83 32.06 o 0 12 0 4055.78 4035.85 17.54 o 2 12 0 465.97 489.98 9.18 o 4 12 0 43.12 48.22 8.11 o 1 13 0 6.45 10.20 10.58 o -9 1 1 248.08 241.51 14.03 o -7 1 1 62.72 60.01 11.35 o -5 1 1 2256.03 2190.47 24.81 o -3 1 1 2427.74 2287.51 132.43 o -1 1 1 1716.77 1735.66 44.75 o 1 1 1 1249.19 1322.48 17.96 o 3 1 1 2313.23 2386.55 28.71 o 5 1 1 1278.07 1317.00 9.25 o 7 1 1 1.34 18.53 6.80 o 9 1 1 507.30 521.59 8.37 o 11 1 1 110.55 118.20 11.01 o 13 1 1 117.43 132.46 22.14 o -10 2 1 8.95 11.65 11.59 o -8 2 1 3061.19 3115.98 24.39 o -6 2 1 2530.31 2317.82 15.04 o -4 2 1 5792.19 5717.27 28.91 o 0 2 1 462.92 496.39 14.02 o 2 2 1 14637.84 14286.31 24.45 o 4 2 1 2514.32 2454.87 55.78 o 6 2 1 5132.86 5087.16 38.17 o 8 2 1 3306.46 3475.36 35.25 o 10 2 1 53.51 53.90 8.29 o 12 2 1 3576.52 3589.68 32.65 o -11 3 1 2142.47 2104.43 16.11 o -9 3 1 4830.27 4775.03 84.28 o -7 3 1 1771.74 1710.84 38.98 o -3 3 1 9673.33 9847.50 31.61 o -1 3 1 7614.37 6730.00 181.51 o 3 3 1 1914.33 1878.02 34.88 o 7 3 1 266.16 259.01 7.22 o 9 3 1 2284.80 2318.30 12.86 o 11 3 1 775.26 770.01 11.01 o -12 4 1 2520.80 2489.55 19.12 o -10 4 1 261.71 275.39 10.48 o -8 4 1 149.26 152.41 8.72 o -6 4 1 1.16 1.13 8.89 o -4 4 1 286.95 295.20 9.19 o -2 4 1 4373.97 4586.45 105.74 o 0 4 1 5944.63 5751.94 259.34 o 2 4 1 1602.30 1558.40 27.97 o 4 4 1 4.68 3.14 5.96 o 6 4 1 495.13 492.36 7.68 o 8 4 1 428.39 452.34 7.76 o 10 4 1 622.80 598.74 9.09 o 12 4 1 1254.13 1281.83 60.51 o -13 5 1 58.70 56.60 14.06 o -11 5 1 34.33 33.23 10.42 o -9 5 1 24.29 28.50 20.56 o -7 5 1 14.17 21.87 8.46 o -5 5 1 478.08 458.39 9.06 o -3 5 1 427.73 426.15 8.81 o -1 5 1 651.25 671.33 29.73 o 1 5 1 118.03 105.61 7.89 o 3 5 1 847.56 792.39 11.21 o 5 5 1 654.06 655.46 14.19 o 7 5 1 8.77 14.47 6.96 o 9 5 1 25.79 31.81 7.34 o 11 5 1 141.43 147.77 8.26 o -12 6 1 89.47 89.80 11.09 o -10 6 1 3.82 11.22 15.94 o -8 6 1 316.40 303.07 7.63 o -6 6 1 2.32 18.14 8.19 o -4 6 1 37.05 31.95 7.44 o -2 6 1 434.30 402.39 26.74 o 0 6 1 66.68 58.04 6.73 o 2 6 1 113.62 94.99 5.69 o 4 6 1 2.20 14.75 5.93 o 6 6 1 44.10 45.68 8.88 o 8 6 1 42.84 48.50 7.38 o 10 6 1 15.11 17.01 7.26 o -11 7 1 409.78 397.33 11.28 o -9 7 1 1554.02 1491.53 19.27 o -7 7 1 293.18 289.50 8.11 o -5 7 1 7145.99 6964.32 32.91 o -3 7 1 29.45 29.75 8.00 o -1 7 1 3909.03 3905.38 146.38 o 1 7 1 5409.77 5395.87 271.61 o 3 7 1 157.50 186.19 5.93 o 5 7 1 3749.79 3738.90 88.14 o 7 7 1 443.49 417.78 10.55 o 9 7 1 2668.72 2733.00 49.77 o 11 7 1 50.23 44.04 20.16 o -10 8 1 1.55 -1.84 8.16 o -8 8 1 2357.44 2279.18 56.96 o -6 8 1 866.74 893.23 21.35 o -4 8 1 732.17 717.88 19.39 o -2 8 1 9068.36 9021.38 95.70 o 0 8 1 120.02 115.67 7.88 o 2 8 1 4791.63 4887.61 342.60 o 4 8 1 589.82 567.93 14.19 o 6 8 1 2512.21 2538.24 52.22 o 8 8 1 1563.62 1507.50 49.46 o 10 8 1 34.51 31.13 11.09 o -9 9 1 574.54 562.88 14.03 o -7 9 1 2078.86 2070.02 33.07 o -5 9 1 3424.07 3471.74 11.95 o -3 9 1 33.21 32.46 7.97 o -1 9 1 88.05 94.51 7.18 o 1 9 1 25.96 34.26 9.37 o 3 9 1 33.34 37.46 10.46 o 5 9 1 3578.39 3594.13 127.96 o 7 9 1 734.75 725.93 7.74 o 9 9 1 468.51 459.86 13.05 o -8 10 1 90.16 96.16 8.47 o -6 10 1 46.32 65.47 8.81 o -4 10 1 11.44 21.43 17.97 o -2 10 1 1563.27 1567.66 45.32 o 0 10 1 1058.45 1072.69 54.55 o 2 10 1 145.14 147.01 7.95 o 4 10 1 26.25 35.93 7.49 o 6 10 1 252.50 241.96 7.31 o 8 10 1 5.01 8.48 9.41 o -7 11 1 55.82 75.48 13.93 o -5 11 1 48.66 57.68 8.49 o -3 11 1 173.04 177.84 9.15 o -1 11 1 28.85 30.37 7.86 o 1 11 1 6.86 3.45 6.20 o 3 11 1 172.11 181.73 7.04 o 5 11 1 30.30 32.29 9.69 o 7 11 1 2.78 10.05 8.98 o -6 12 1 748.53 709.65 10.70 o -4 12 1 554.47 549.54 9.65 o -2 12 1 1122.12 1130.34 10.01 o 0 12 1 241.71 240.79 14.24 o 2 12 1 2197.55 2206.60 42.42 o 4 12 1 308.44 307.15 8.04 o -1 13 1 1735.23 1753.97 32.47 o 1 13 1 1137.79 1136.15 11.48 o -2 0 2 416.79 598.77 18.71 o 0 0 2 31250.65 31016.88 61.54 o 2 0 2 6660.83 6906.13 32.71 o 4 0 2 11620.38 11903.22 136.56 o 6 0 2 240.15 267.13 8.61 o 8 0 2 974.80 985.19 10.36 o 10 0 2 8193.60 8442.44 29.31 o 12 0 2 11.32 19.07 17.33 o -5 1 2 54.48 55.56 9.07 o -1 1 2 376.17 349.77 7.09 o 1 1 2 8410.35 9379.69 15.80 o 3 1 2 3581.11 3503.79 11.45 o 5 1 2 1394.81 1418.80 7.07 o 7 1 2 5195.26 5337.15 49.94 o 9 1 2 5.68 13.50 7.33 o 11 1 2 855.89 899.06 18.00 o -10 2 2 1995.68 2004.56 22.83 o -8 2 2 205.50 195.69 15.62 o -6 2 2 1065.20 1064.80 17.96 o -4 2 2 1847.55 1907.37 50.60 o -2 2 2 1.11 7.75 6.10 o 0 2 2 1409.18 1630.71 51.71 o 2 2 2 625.97 574.11 11.43 o 4 2 2 3745.22 3858.25 48.60 o 6 2 2 538.24 531.70 7.30 o 8 2 2 973.94 963.15 14.72 o 10 2 2 1346.54 1331.70 15.08 o 12 2 2 3.26 12.36 12.47 o -11 3 2 105.82 104.88 13.91 o -9 3 2 41.99 48.23 9.57 o -7 3 2 302.99 295.55 13.93 o -5 3 2 224.86 246.62 7.42 o -3 3 2 1067.24 1220.15 19.08 o -1 3 2 626.07 627.03 7.87 o 1 3 2 1148.15 1222.25 14.30 o 3 3 2 357.81 393.90 7.72 o 5 3 2 13.23 17.86 6.90 o 7 3 2 125.71 110.99 7.09 o 9 3 2 0.22 -0.18 7.15 o 11 3 2 109.97 122.62 9.89 o -12 4 2 12.23 21.84 14.10 o -10 4 2 1674.74 1623.12 45.20 o -8 4 2 134.28 131.93 12.65 o -6 4 2 1497.73 1496.36 24.98 o -4 4 2 1305.54 1302.67 12.47 o -2 4 2 1.83 20.61 5.68 o 0 4 2 6795.52 6773.05 116.41 o 2 4 2 61.73 70.04 7.80 o 4 4 2 2318.08 2258.31 34.94 o 6 4 2 707.58 722.54 21.08 o 8 4 2 23.72 23.55 7.26 o 10 4 2 1053.58 1041.77 15.14 o -13 5 2 825.51 758.14 53.87 o -11 5 2 1298.49 1262.43 18.90 o -9 5 2 748.46 710.33 14.51 o -7 5 2 8324.62 8067.21 322.40 o -5 5 2 87.54 101.93 6.74 o -3 5 2 14163.59 13733.44 26.03 o -1 5 2 814.42 731.59 18.97 o 1 5 2 3234.26 3160.93 26.51 o 3 5 2 15279.68 15132.93 91.64 o 5 5 2 18.73 30.32 6.21 o 7 5 2 3459.06 3545.78 42.46 o 9 5 2 382.99 392.56 8.19 o 11 5 2 3347.53 3386.80 21.20 o -12 6 2 183.34 187.80 11.98 o -10 6 2 495.17 477.93 10.22 o -8 6 2 160.32 153.43 8.43 o -6 6 2 6118.50 5976.90 51.23 o -4 6 2 212.08 234.56 6.85 o -2 6 2 3891.39 3907.59 73.31 o 0 6 2 16256.51 15994.11 132.56 o 2 6 2 72.42 77.62 5.95 o 4 6 2 429.37 450.67 12.99 o 6 6 2 107.43 111.34 6.08 o 8 6 2 525.54 534.15 9.94 o 10 6 2 1863.98 1918.46 11.50 o -11 7 2 6.38 4.26 11.34 o -9 7 2 34.31 45.65 9.06 o -7 7 2 1230.76 1225.68 15.20 o -5 7 2 724.75 729.50 19.64 o -3 7 2 856.37 867.62 20.37 o -1 7 2 764.09 706.24 30.63 o 1 7 2 1.28 -5.72 5.72 o 3 7 2 2098.13 2034.55 48.26 o 5 7 2 1088.84 1057.64 16.39 o 7 7 2 117.61 130.27 13.61 o 9 7 2 10.91 12.60 8.12 o -10 8 2 4.74 19.26 18.20 o -8 8 2 0.44 15.96 7.99 o -6 8 2 110.31 116.91 6.67 o -4 8 2 1.70 8.83 10.99 o -2 8 2 80.53 70.17 8.78 o 0 8 2 413.55 416.20 22.50 o 2 8 2 10.71 6.48 5.32 o 4 8 2 91.26 93.82 6.14 o 6 8 2 3.60 4.58 6.90 o 8 8 2 70.66 83.27 8.33 o -9 9 2 13.89 18.89 9.29 o -7 9 2 1415.66 1409.16 17.27 o -5 9 2 88.85 100.37 7.43 o -3 9 2 379.63 383.62 6.79 o -1 9 2 523.28 527.15 41.61 o 1 9 2 762.78 802.61 27.29 o 3 9 2 206.24 208.47 7.71 o 5 9 2 38.41 52.50 10.36 o 7 9 2 1629.93 1663.47 42.59 o -8 10 2 243.52 238.72 11.07 o -6 10 2 463.19 464.24 17.72 o -4 10 2 3673.46 3590.47 84.59 o -2 10 2 752.47 738.21 16.75 o 0 10 2 2418.58 2358.21 89.19 o 2 10 2 109.19 112.57 16.59 o 4 10 2 4982.13 5027.53 161.75 o 6 10 2 543.50 550.52 20.57 o -7 11 2 3416.88 3507.59 36.09 o -5 11 2 84.27 94.74 7.35 o -3 11 2 1034.26 1027.51 28.36 o -1 11 2 65.30 52.42 10.07 o 1 11 2 707.46 683.70 21.54 o 3 11 2 1428.92 1448.11 37.12 o 5 11 2 187.09 197.44 8.67 o -4 12 2 145.99 143.99 7.53 o -2 12 2 821.47 859.65 14.23 o 0 12 2 1254.70 1267.14 23.50 o 2 12 2 11.62 13.98 7.71 o -7 1 3 133.86 133.51 9.33 o -5 1 3 2230.68 2228.47 33.54 o -3 1 3 1730.75 1790.54 28.84 o -1 1 3 554.77 559.96 6.15 o 1 1 3 1110.69 1115.51 18.43 o 3 1 3 552.79 560.13 5.61 o 5 1 3 185.08 184.26 5.81 o 7 1 3 9.49 13.51 5.34 o 9 1 3 1166.86 1156.61 11.34 o 11 1 3 95.11 91.36 15.61 o -10 2 3 124.52 120.47 17.28 o -8 2 3 5504.30 5473.26 29.01 o -6 2 3 489.26 473.93 8.99 o -4 2 3 1164.07 1073.01 15.94 o -2 2 3 18026.79 17998.29 37.45 o 0 2 3 294.51 260.60 9.96 o 2 2 3 7331.73 7437.57 80.15 o 4 2 3 68.47 80.39 5.61 o 6 2 3 3555.79 3603.79 42.69 o 8 2 3 2979.30 2967.39 27.65 o 10 2 3 1.28 7.48 8.44 o -11 3 3 2180.31 2132.24 44.05 o -9 3 3 7288.27 7304.05 31.41 o -7 3 3 803.76 806.88 10.16 o -5 3 3 6351.41 6316.89 90.68 o -3 3 3 2094.46 2039.30 39.72 o -1 3 3 13606.00 14343.38 163.58 o 1 3 3 978.44 842.86 21.09 o 3 3 3 1.76 67.82 37.33 o 5 3 3 10639.35 10878.24 48.16 o 7 3 3 27.10 40.88 6.18 o 9 3 3 2741.56 2771.40 19.85 o -12 4 3 1310.74 1280.96 18.99 o -10 4 3 37.72 53.74 13.06 o -8 4 3 1463.68 1361.04 16.28 o -6 4 3 406.53 399.06 41.55 o -4 4 3 176.36 175.42 6.38 o -2 4 3 5149.49 5090.81 129.45 o 0 4 3 820.32 741.39 8.24 o 2 4 3 634.19 626.55 10.21 o 4 4 3 554.30 545.33 8.10 o 6 4 3 715.70 721.30 14.46 o 8 4 3 625.71 629.74 7.41 o 10 4 3 248.67 267.95 9.66 o -13 5 3 13.06 15.80 17.58 o -11 5 3 35.96 30.39 11.03 o -9 5 3 2.60 3.85 13.01 o -7 5 3 82.18 84.81 7.54 o -5 5 3 767.72 728.60 13.86 o -3 5 3 616.42 572.05 13.26 o -1 5 3 145.88 156.56 5.42 o 1 5 3 607.46 574.65 6.51 o 3 5 3 255.32 231.64 15.35 o 5 5 3 0.15 1.51 8.70 o 7 5 3 6.24 14.56 5.95 o 9 5 3 485.76 500.75 8.73 o -12 6 3 271.16 252.53 13.03 o -10 6 3 0.44 2.39 14.47 o -8 6 3 86.26 89.77 8.13 o -6 6 3 62.11 77.16 7.06 o -4 6 3 39.61 41.27 5.77 o -2 6 3 53.66 79.00 11.07 o 0 6 3 94.03 107.11 5.69 o 2 6 3 425.95 431.33 9.67 o 4 6 3 0.51 9.45 6.37 o 6 6 3 11.43 15.81 6.80 o 8 6 3 79.95 91.37 17.08 o -11 7 3 466.77 454.78 12.33 o -9 7 3 1668.24 1620.14 19.90 o -7 7 3 263.23 257.72 10.37 o -5 7 3 4870.11 4988.78 114.81 o -3 7 3 14.60 10.54 5.48 o -1 7 3 3732.11 3711.40 95.36 o 1 7 3 2835.47 2799.60 51.80 o 3 7 3 161.87 161.86 6.13 o 5 7 3 2585.15 2502.53 67.46 o 7 7 3 209.16 206.51 7.30 o -10 8 3 42.71 41.12 13.96 o -8 8 3 2314.82 2233.40 70.16 o -6 8 3 470.39 491.83 12.44 o -4 8 3 613.78 638.35 18.44 o -2 8 3 5485.69 5448.57 73.76 o 0 8 3 3.33 2.94 7.34 o 2 8 3 4999.79 4913.22 87.79 o 4 8 3 2.89 -1.10 5.98 o 6 8 3 1522.78 1493.84 39.53 o 8 8 3 2264.42 2236.65 17.15 o -9 9 3 2108.04 2089.29 19.23 o -7 9 3 1001.53 995.57 13.14 o -5 9 3 525.63 526.78 17.61 o -3 9 3 2.46 3.82 5.24 o -1 9 3 2153.46 2106.35 39.76 o 1 9 3 58.51 60.87 5.46 o 3 9 3 565.98 563.42 16.12 o 5 9 3 2920.70 2909.93 119.85 o -8 10 3 157.61 159.13 8.65 o -6 10 3 104.57 108.07 7.57 o -4 10 3 1.76 9.70 9.17 o -2 10 3 881.74 886.52 16.11 o 0 10 3 233.45 230.63 6.45 o 2 10 3 333.55 339.23 14.64 o 4 10 3 200.99 200.48 7.83 o -5 11 3 45.05 54.50 7.62 o -3 11 3 170.52 181.42 15.47 o -1 11 3 28.07 34.65 10.52 o 1 11 3 0.45 -1.18 6.92 o 3 11 3 303.01 307.58 14.90 o -4 12 3 358.20 376.35 9.62 o -2 12 3 1517.07 1526.80 54.32 o 0 12 3 170.85 158.45 14.97 o -8 0 4 21.71 25.58 11.83 o -6 0 4 14501.71 15404.12 40.62 o -4 0 4 7099.68 7097.47 173.97 o -2 0 4 939.83 1014.58 9.54 o 0 0 4 15117.96 16209.52 287.69 o 2 0 4 1161.99 1122.22 8.68 o 4 0 4 5322.68 5275.43 61.14 o 6 0 4 725.78 728.40 30.07 o 8 0 4 903.76 925.87 18.01 o -9 1 4 6.52 -0.71 17.17 o -7 1 4 2425.55 2455.31 14.37 o -5 1 4 34.89 41.38 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