#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204876.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_2204876_Fobs loop_ _publ_author_name 'McAdam, C. John' 'Robinson, Brian H.' 'Simpson, Jim' _publ_section_title ; N-(4-Ferrocenylphenyl)-4-piperidino-1,8-naphthalimide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m110 _journal_page_last m112 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.904 _cell_angle_beta 100.206 _cell_angle_gamma 104.154 _cell_length_a 9.2378 _cell_length_b 11.1118 _cell_length_c 12.1638 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7988 _cod_data_source_file cv6430Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' apipr in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.57 _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 7935.09 6987.12 67.75 o 2 0 0 1846.28 1927.88 18.79 o 3 0 0 702.71 655.86 17.07 o 4 0 0 556.98 622.69 21.11 o 5 0 0 106.98 139.70 16.79 o 6 0 0 34.65 19.53 20.21 o 7 0 0 5.46 60.04 34.71 o 8 0 0 191.67 199.01 43.32 o 9 0 0 47.50 78.29 48.21 o 10 0 0 47.14 99.63 59.91 o -10 1 0 92.48 84.72 55.02 o -9 1 0 24.98 51.17 47.18 o -8 1 0 696.14 599.73 48.60 o -7 1 0 2194.50 2157.37 60.55 o -6 1 0 1224.20 1138.40 41.01 o -5 1 0 189.17 173.06 16.20 o -4 1 0 27.84 19.01 15.91 o -3 1 0 299.29 292.44 10.80 o -2 1 0 328.02 325.00 12.60 o -1 1 0 601.30 615.29 13.37 o 0 1 0 34.57 39.39 5.36 o 1 1 0 11410.69 9419.13 335.05 o 2 1 0 3661.69 3485.82 27.93 o 3 1 0 88.55 107.04 13.15 o 4 1 0 319.65 318.75 22.43 o 5 1 0 46.38 33.83 18.81 o 6 1 0 96.50 98.40 22.17 o 7 1 0 4.10 22.88 38.57 o 8 1 0 25.99 22.11 42.17 o 9 1 0 99.63 45.64 50.78 o 10 1 0 129.74 91.66 61.45 o -9 2 0 100.35 108.25 40.37 o -8 2 0 543.47 543.68 45.25 o -7 2 0 93.29 115.45 33.55 o -6 2 0 1177.61 1175.55 38.83 o -5 2 0 1905.23 1827.66 43.80 o -4 2 0 486.58 446.53 17.38 o -3 2 0 1.67 -12.60 12.60 o -2 2 0 2177.36 2007.98 29.31 o -1 2 0 27081.36 26289.27 136.15 o 0 2 0 933.21 992.90 34.11 o 1 2 0 6593.95 6397.53 158.29 o 2 2 0 3405.70 3125.23 28.39 o 3 2 0 373.14 342.42 17.05 o 4 2 0 402.35 532.70 21.12 o 5 2 0 186.96 177.63 22.43 o 6 2 0 184.44 182.97 25.99 o 7 2 0 0.58 26.26 26.25 o 8 2 0 54.56 66.59 47.82 o 9 2 0 75.81 68.27 53.48 o 10 2 0 276.37 334.51 70.58 o -8 3 0 3846.73 3852.31 66.59 o -7 3 0 1372.65 1332.66 39.34 o -6 3 0 301.10 293.89 25.97 o -5 3 0 1811.25 1872.09 33.55 o -4 3 0 1236.72 1210.18 20.44 o -3 3 0 479.82 427.09 10.22 o -2 3 0 379.76 402.22 13.92 o -1 3 0 506.19 576.48 19.81 o 0 3 0 2770.96 2701.68 58.75 o 1 3 0 173.07 183.11 18.33 o 2 3 0 108.32 88.24 15.15 o 3 3 0 2457.47 2362.23 31.28 o 4 3 0 1589.39 1614.11 33.43 o 5 3 0 8.71 0.47 22.69 o 6 3 0 139.40 155.72 29.83 o 7 3 0 96.68 85.36 28.58 o 8 3 0 18.98 39.98 47.95 o 9 3 0 12.47 70.45 59.27 o 10 3 0 6.68 56.70 79.19 o -4 4 0 2635.46 2570.69 37.93 o -3 4 0 661.53 628.84 15.94 o -2 4 0 37.98 47.63 15.06 o -1 4 0 579.49 560.41 17.62 o 0 4 0 1.38 -13.61 13.61 o 1 4 0 236.74 247.42 24.51 o 2 4 0 178.46 133.95 17.64 o 3 4 0 373.90 485.52 29.93 o 4 4 0 2.57 18.24 19.82 o 5 4 0 1324.54 1269.65 38.57 o 6 4 0 12.43 28.18 27.52 o 7 4 0 158.58 167.67 33.54 o 8 4 0 6.32 -41.52 55.41 o 9 4 0 5.75 -10.67 63.25 o -5 5 0 892.57 842.71 27.25 o -4 5 0 28.29 33.29 15.09 o -3 5 0 709.83 686.11 25.33 o -2 5 0 2076.55 2076.36 37.04 o -1 5 0 53.00 35.99 16.92 o 0 5 0 395.20 416.55 23.66 o 1 5 0 591.65 597.95 21.45 o 2 5 0 288.12 277.51 19.71 o 3 5 0 936.66 935.69 27.37 o 4 5 0 149.12 137.73 23.72 o 5 5 0 1700.20 1554.20 44.65 o 6 5 0 475.51 512.13 46.50 o 7 5 0 11.57 44.48 34.08 o 8 5 0 16.19 15.44 39.26 o 9 5 0 5.60 36.38 70.58 o -6 6 0 16.14 6.30 24.68 o -5 6 0 1659.02 1598.26 40.37 o -4 6 0 2164.28 2188.74 34.77 o -3 6 0 1109.05 1104.52 31.04 o -2 6 0 1364.12 1325.47 61.42 o -1 6 0 1790.70 1940.40 56.55 o 0 6 0 505.21 561.09 31.16 o 1 6 0 60.14 70.68 18.49 o 2 6 0 228.58 214.98 22.58 o 3 6 0 76.65 59.65 23.29 o 4 6 0 1326.74 1298.00 42.90 o 5 6 0 142.82 186.72 35.65 o 6 6 0 485.32 496.60 39.12 o 7 6 0 243.05 237.75 40.54 o 8 6 0 81.86 117.02 44.40 o -6 7 0 62.43 57.59 26.48 o -5 7 0 862.42 914.58 41.01 o -4 7 0 35.57 44.87 31.37 o -3 7 0 919.76 1036.11 78.68 o -2 7 0 131.06 141.82 24.43 o -1 7 0 3373.57 3279.36 64.23 o 0 7 0 282.67 278.42 22.41 o 1 7 0 274.60 302.26 23.47 o 2 7 0 2.30 3.64 22.36 o 3 7 0 2.87 23.93 24.19 o 4 7 0 198.54 196.19 31.12 o 5 7 0 76.92 92.78 36.60 o 6 7 0 197.34 204.89 52.99 o 7 7 0 328.05 318.98 44.14 o -6 8 0 14.80 -11.83 38.18 o -5 8 0 11.13 19.28 34.71 o -4 8 0 7.40 13.24 39.73 o -3 8 0 442.02 444.05 27.60 o -2 8 0 1236.31 1204.00 45.01 o -1 8 0 600.60 644.40 32.97 o 0 8 0 743.17 780.10 30.31 o 1 8 0 29.81 15.66 24.15 o 2 8 0 19.08 40.45 26.43 o 3 8 0 468.98 492.72 33.50 o 4 8 0 23.75 33.81 31.31 o 5 8 0 80.75 64.30 39.62 o 6 8 0 118.66 126.42 43.73 o 7 8 0 49.11 12.15 46.14 o -6 9 0 115.42 121.49 42.17 o -5 9 0 23.62 39.34 36.64 o -4 9 0 236.93 200.55 44.87 o -3 9 0 41.32 77.31 29.26 o -2 9 0 521.19 531.22 34.17 o -1 9 0 198.78 171.24 32.34 o 0 9 0 416.49 430.15 34.70 o 1 9 0 433.94 504.22 42.24 o 2 9 0 7.20 2.31 28.46 o 3 9 0 165.28 142.01 35.52 o 4 9 0 4.82 -23.01 34.87 o 5 9 0 3.99 -28.44 40.37 o 6 9 0 34.02 37.13 43.55 o -6 10 0 300.44 285.28 46.67 o -5 10 0 207.23 223.95 49.88 o -4 10 0 83.92 123.67 49.11 o -3 10 0 87.33 139.62 55.02 o -2 10 0 102.51 124.63 34.61 o -1 10 0 563.01 565.81 45.09 o 0 10 0 755.06 826.52 42.74 o 1 10 0 80.99 76.46 34.97 o 2 10 0 49.77 62.53 38.82 o 3 10 0 245.61 217.62 44.59 o 4 10 0 64.77 34.81 44.52 o 5 10 0 4.29 -47.13 47.13 o -6 11 0 241.36 329.76 54.25 o -5 11 0 66.39 88.96 51.04 o -4 11 0 0.82 -9.90 46.92 o -3 11 0 62.77 12.34 54.51 o -2 11 0 104.89 96.44 34.92 o -1 11 0 74.21 60.45 35.92 o 0 11 0 107.99 80.06 38.78 o 1 11 0 424.54 401.60 44.57 o 2 11 0 16.12 6.21 46.06 o 3 11 0 48.79 22.71 47.36 o 4 11 0 68.68 90.11 62.19 o -6 12 0 493.97 531.73 62.35 o -5 12 0 4.52 -36.51 51.68 o -4 12 0 137.49 151.83 57.21 o -3 12 0 1.20 -16.07 58.24 o -2 12 0 2.65 24.94 58.11 o -1 12 0 70.66 87.31 41.99 o 0 12 0 3.68 -12.24 41.09 o 1 12 0 137.90 129.78 47.98 o 2 12 0 426.60 267.04 64.48 o -6 13 0 10.43 57.59 76.62 o -5 13 0 345.72 389.28 68.27 o -4 13 0 386.19 382.47 66.85 o -3 13 0 127.29 191.94 62.22 o -2 13 0 15.14 29.70 70.58 o -1 13 0 34.37 -6.16 45.79 o 0 13 0 0.52 -36.38 50.19 o -1 -13 1 56.78 25.32 65.93 o 0 -13 1 187.42 146.92 48.98 o 1 -13 1 176.73 137.54 47.71 o 2 -13 1 201.50 171.76 77.52 o 3 -13 1 104.65 89.22 69.94 o 4 -13 1 73.01 103.36 64.28 o 5 -13 1 0.03 51.55 66.59 o 6 -13 1 8.07 -1.93 62.48 o -3 -12 1 115.07 6.30 101.69 o -2 -12 1 33.77 -27.37 47.87 o -1 -12 1 174.66 176.57 46.36 o 0 -12 1 91.20 69.26 42.38 o 1 -12 1 480.84 460.25 43.76 o 2 -12 1 748.90 752.99 64.82 o 3 -12 1 559.40 495.09 73.54 o 4 -12 1 129.28 171.89 65.18 o 5 -12 1 433.67 383.24 68.78 o 6 -12 1 20.16 -15.04 62.22 o -4 -11 1 112.64 68.13 66.77 o -3 -11 1 27.88 36.90 47.64 o -2 -11 1 51.31 57.44 42.67 o -1 -11 1 3.71 38.66 40.56 o 0 -11 1 5.59 31.84 36.85 o 1 -11 1 2.87 -7.07 35.81 o 2 -11 1 89.52 121.71 37.80 o 3 -11 1 239.13 247.48 65.05 o 4 -11 1 272.41 243.49 51.30 o 5 -11 1 518.24 551.01 60.42 o 6 -11 1 10.96 -0.39 51.42 o -5 -10 1 35.68 45.33 51.44 o -4 -10 1 51.66 35.19 45.68 o -3 -10 1 273.72 247.37 37.35 o -2 -10 1 90.35 27.12 37.80 o -1 -10 1 95.00 80.73 34.67 o 0 -10 1 92.51 89.47 35.03 o 1 -10 1 954.04 919.65 41.77 o 2 -10 1 117.06 118.26 32.02 o 3 -10 1 16.00 62.99 53.74 o 4 -10 1 722.16 680.86 56.18 o 5 -10 1 69.45 72.25 47.18 o 6 -10 1 152.54 80.74 40.63 o -6 -9 1 80.05 63.09 48.52 o -5 -9 1 333.46 316.48 46.86 o -4 -9 1 49.62 72.16 34.14 o -3 -9 1 332.28 344.76 36.82 o -2 -9 1 479.60 450.21 33.23 o -1 -9 1 257.48 258.75 34.74 o 0 -9 1 111.39 100.87 36.18 o 1 -9 1 127.60 138.96 32.07 o 2 -9 1 90.03 92.91 30.57 o 3 -9 1 40.03 38.34 29.58 o 4 -9 1 200.21 207.24 46.80 o 5 -9 1 30.36 82.66 39.60 o 6 -9 1 72.00 100.66 41.40 o -7 -8 1 59.41 48.97 44.89 o -6 -8 1 26.67 21.30 43.31 o -5 -8 1 159.23 147.13 39.25 o -4 -8 1 403.57 458.96 33.03 o -3 -8 1 435.80 450.51 31.64 o -2 -8 1 157.38 112.98 27.03 o -1 -8 1 792.29 1032.33 108.96 o 0 -8 1 8.97 4.61 25.37 o 1 -8 1 18.47 26.76 28.89 o 2 -8 1 71.35 79.00 26.21 o 3 -8 1 485.22 431.52 32.99 o 4 -8 1 112.91 64.15 36.90 o 5 -8 1 432.87 413.45 40.75 o 6 -8 1 13.67 16.84 37.80 o -8 -7 1 0.71 -43.20 43.20 o -7 -7 1 29.45 30.84 40.62 o -6 -7 1 313.19 343.02 42.43 o -5 -7 1 27.87 12.22 34.34 o -4 -7 1 1262.95 1276.21 38.56 o -3 -7 1 470.04 481.42 28.97 o -2 -7 1 652.00 687.95 30.95 o -1 -7 1 215.01 229.02 23.80 o 0 -7 1 2119.60 2222.70 42.08 o 1 -7 1 39.83 26.08 22.84 o 2 -7 1 214.57 254.31 24.88 o 3 -7 1 58.36 83.15 23.25 o 4 -7 1 55.02 28.93 33.55 o 5 -7 1 10.57 5.14 32.53 o 6 -7 1 289.45 268.43 36.13 o -8 -6 1 97.88 99.49 44.04 o -7 -6 1 101.89 130.52 38.88 o -6 -6 1 100.02 81.37 34.66 o -5 -6 1 81.37 107.72 31.87 o -4 -6 1 803.75 754.67 35.24 o -3 -6 1 189.78 173.06 23.96 o -2 -6 1 343.65 303.74 23.21 o -1 -6 1 1135.54 1116.20 32.84 o 0 -6 1 1733.57 1750.64 34.77 o 1 -6 1 1378.77 1331.04 27.83 o 2 -6 1 1964.11 1964.37 29.06 o 3 -6 1 127.78 137.88 19.25 o 4 -6 1 345.72 356.94 22.53 o 5 -6 1 136.30 133.19 32.27 o 6 -6 1 370.88 313.17 32.53 o -9 -5 1 95.35 85.75 71.48 o -8 -5 1 62.35 68.22 37.28 o -7 -5 1 2.26 -4.69 35.14 o -6 -5 1 567.57 547.74 37.09 o -5 -5 1 389.21 360.48 32.18 o -4 -5 1 290.02 294.20 24.80 o -3 -5 1 1153.85 1559.22 134.25 o -2 -5 1 552.54 528.31 22.05 o -1 -5 1 1402.19 1418.45 27.91 o 0 -5 1 725.78 660.79 22.80 o 1 -5 1 89.44 113.18 18.39 o 2 -5 1 1277.78 1296.57 22.72 o 3 -5 1 872.56 852.21 24.33 o 4 -5 1 1284.24 1372.29 40.02 o 5 -5 1 255.41 250.44 28.41 o 6 -5 1 203.89 172.53 29.18 o -9 -4 1 3.85 -30.34 55.02 o -8 -4 1 61.50 33.17 56.82 o -7 -4 1 292.78 319.25 34.36 o -6 -4 1 11.68 2.65 28.59 o -5 -4 1 175.39 178.71 26.49 o -4 -4 1 120.18 151.38 19.43 o -3 -4 1 310.91 336.22 21.73 o -2 -4 1 307.71 349.87 19.82 o -1 -4 1 1886.57 1931.30 27.83 o 0 -4 1 2.26 20.59 15.04 o 1 -4 1 5325.05 5253.43 36.33 o 2 -4 1 249.04 235.02 22.09 o 3 -4 1 1655.98 1676.90 23.97 o 4 -4 1 1572.47 1606.92 21.85 o 5 -4 1 338.47 357.40 26.74 o 6 -4 1 3.50 26.35 26.48 o 7 -4 1 142.76 152.60 32.01 o -10 -3 1 0.16 1.16 62.35 o -9 -3 1 97.24 105.68 60.29 o -8 -3 1 69.05 46.54 50.91 o -7 -3 1 388.73 328.95 31.41 o -6 -3 1 823.82 852.22 33.13 o -5 -3 1 151.75 128.80 22.46 o -4 -3 1 46.37 60.60 17.99 o -3 -3 1 615.03 682.49 21.74 o -2 -3 1 44.81 53.89 14.84 o -1 -3 1 0.58 5.91 13.75 o 0 -3 1 5292.38 5234.39 39.47 o 1 -3 1 4706.87 4579.93 30.95 o 2 -3 1 529.04 512.08 22.31 o 3 -3 1 996.65 898.26 20.69 o 4 -3 1 72.52 71.25 13.19 o 5 -3 1 1632.62 1568.09 21.92 o 6 -3 1 263.52 283.73 29.95 o 7 -3 1 2.17 -18.90 29.57 o 8 -3 1 751.43 709.14 44.74 o -10 -2 1 0.11 89.35 56.18 o -9 -2 1 86.80 87.81 50.52 o -8 -2 1 398.67 370.51 52.45 o -7 -2 1 2.35 -8.40 25.36 o -6 -2 1 988.62 982.82 32.51 o -5 -2 1 545.18 513.34 24.46 o -4 -2 1 1889.54 1827.99 30.14 o -3 -2 1 188.44 210.54 16.66 o -2 -2 1 717.69 694.81 26.79 o -1 -2 1 81.04 71.26 12.32 o 0 -2 1 692.01 644.04 13.00 o 1 -2 1 1565.00 1641.19 19.42 o 2 -2 1 3574.95 3468.07 26.11 o 3 -2 1 3482.38 3332.28 26.06 o 4 -2 1 112.65 91.12 13.25 o 5 -2 1 794.37 761.30 20.43 o 6 -2 1 506.73 533.78 36.13 o 7 -2 1 22.85 -3.99 34.45 o 8 -2 1 19.49 -9.64 38.70 o 9 -2 1 220.03 227.29 51.30 o -10 -1 1 69.66 27.38 56.70 o -9 -1 1 202.80 209.30 50.78 o -8 -1 1 0.78 -3.34 42.55 o -7 -1 1 947.22 1014.47 57.85 o -6 -1 1 301.39 326.86 24.04 o -5 -1 1 2681.96 2659.94 35.94 o -4 -1 1 3705.53 3452.40 39.86 o -3 -1 1 67.32 47.02 12.68 o -2 -1 1 902.02 871.15 61.31 o -1 -1 1 1796.74 1586.52 17.61 o 0 -1 1 5.03 71.24 9.56 o 1 -1 1 4175.61 3928.71 44.31 o 2 -1 1 3274.33 3376.24 41.48 o 3 -1 1 126.34 115.35 12.59 o 4 -1 1 5331.69 5506.29 41.51 o 5 -1 1 660.56 633.30 22.19 o 6 -1 1 998.78 1081.47 69.68 o 7 -1 1 289.37 309.83 41.52 o 8 -1 1 18.59 27.77 40.75 o 9 -1 1 54.25 64.41 43.97 o 10 -1 1 124.34 182.43 58.37 o -11 0 1 75.65 62.99 74.56 o -10 0 1 102.13 92.69 56.82 o -9 0 1 254.14 320.37 50.65 o -8 0 1 43.23 54.90 39.60 o -7 0 1 964.69 937.59 46.02 o -6 0 1 507.88 510.88 22.45 o -5 0 1 2701.62 2762.27 32.70 o -4 0 1 566.07 500.29 25.68 o -3 0 1 3593.56 3397.84 93.45 o -2 0 1 1990.52 1917.27 18.79 o -1 0 1 2472.04 2410.44 41.85 o 0 0 1 1205.66 942.09 15.68 o 1 0 1 1137.91 1109.11 18.89 o 2 0 1 154.72 148.06 21.31 o 3 0 1 1380.14 1377.43 25.42 o 4 0 1 4798.83 4908.84 37.02 o 5 0 1 1153.82 1154.00 26.53 o 6 0 1 647.53 680.54 28.60 o 7 0 1 258.20 243.62 43.97 o 8 0 1 266.06 265.09 48.98 o 9 0 1 172.66 181.14 53.74 o 10 0 1 10.66 58.24 55.67 o -10 1 1 106.74 169.06 56.18 o -9 1 1 458.33 468.99 49.62 o -8 1 1 1.72 26.35 36.64 o -7 1 1 0.61 -14.01 30.47 o -6 1 1 716.92 736.78 36.77 o -5 1 1 2492.31 2257.85 46.59 o -4 1 1 327.88 349.80 13.57 o -3 1 1 62.22 87.70 14.88 o -2 1 1 1430.82 1487.06 23.01 o -1 1 1 5514.17 5351.45 55.54 o 0 1 1 1821.18 1636.40 24.09 o 1 1 1 1675.31 1563.99 16.67 o 2 1 1 380.10 389.71 14.87 o 3 1 1 4.50 -9.01 15.11 o 4 1 1 162.82 221.85 17.85 o 5 1 1 663.20 688.72 26.94 o 6 1 1 1863.08 1747.53 37.44 o 7 1 1 491.01 490.71 48.72 o 8 1 1 463.63 433.38 51.81 o 9 1 1 186.38 159.93 60.94 o 10 1 1 2.75 -3.47 60.04 o -8 2 1 663.91 712.35 41.52 o -7 2 1 684.91 635.22 36.13 o -6 2 1 645.90 670.70 29.57 o -5 2 1 73.17 79.77 23.01 o -4 2 1 539.12 518.61 16.33 o -2 2 1 74.22 64.02 14.78 o -1 2 1 985.54 969.91 30.77 o 0 2 1 1252.53 988.43 76.08 o 1 2 1 2822.46 2633.39 33.20 o 2 2 1 14.87 13.57 12.44 o 3 2 1 3553.37 3656.85 35.47 o 4 2 1 172.36 172.17 17.62 o 5 2 1 961.04 988.10 31.36 o 6 2 1 342.16 329.77 28.10 o 7 2 1 261.80 301.93 31.34 o 8 2 1 607.85 558.59 62.35 o 9 2 1 8.01 13.63 54.90 o 10 2 1 79.00 80.09 71.22 o -7 3 1 7.44 7.71 24.04 o -3 3 1 629.22 639.76 42.36 o -2 3 1 800.55 886.04 36.82 o -1 3 1 5987.25 5909.87 34.62 o 0 3 1 4557.79 4335.13 32.80 o 1 3 1 500.99 533.15 21.32 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