#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104102.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_2104102_Fobs loop_ _publ_author_name 'Trzop, El\.zbieta' 'Turowska-Tyrk, Ilona' _publ_section_title ; Monitoring structural transformations in crystals. 12. Course of an intramolecular [4+4] photocycloaddition in a crystal ; _journal_coeditor_code BK5072 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 375 _journal_page_last 382 _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 112.860 _cell_angle_gamma 90.000 _cell_length_a 10.2660 _cell_length_b 12.7730 _cell_length_c 8.4459 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bk50720Psup2.hkl _[local]_cod_data_source_block 0P #BEGIN Tags that were not found in dictionaries: _shelx_title 0%P _shelx_refln_list_code 4 _shelx_F_calc_maximum 99.87 _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 0 648.26 659.66 1.89 o 3 0 0 72.84 74.50 4.32 o 4 0 0 1777.23 1824.14 10.63 o 5 0 0 213.10 246.61 1.91 o 6 0 0 12.71 9.30 0.90 o 7 0 0 0.03 -0.01 0.26 o 8 0 0 19.34 17.43 1.17 o 9 0 0 24.15 18.80 1.69 o 10 0 0 8.79 13.74 2.14 o 2 1 0 1783.07 1595.93 2.75 o 3 1 0 68.49 69.48 0.72 o 4 1 0 1366.61 1333.40 4.64 o 5 1 0 184.39 211.71 1.76 o 6 1 0 46.41 46.36 0.79 o 7 1 0 1.82 2.42 0.68 o 8 1 0 0.07 -0.51 0.51 o 9 1 0 1.84 1.48 1.14 o 10 1 0 1.76 2.55 3.37 o 11 1 0 0.10 0.15 2.20 o 0 2 0 3024.52 3052.52 16.01 o 1 2 0 566.56 508.14 4.50 o 2 2 0 243.07 202.26 0.88 o 3 2 0 1.04 2.34 0.38 o 4 2 0 361.79 388.17 3.89 o 5 2 0 568.25 580.29 5.95 o 6 2 0 80.17 79.23 0.94 o 7 2 0 4.85 5.27 0.71 o 8 2 0 85.07 79.87 1.34 o 9 2 0 2.41 -0.15 0.57 o 10 2 0 0.01 -1.32 1.32 o 11 2 0 0.18 2.65 2.13 o 1 3 0 953.82 918.06 5.00 o 2 3 0 5.29 3.54 0.39 o 3 3 0 0.60 0.07 0.20 o 4 3 0 207.49 196.40 1.12 o 5 3 0 61.86 70.85 0.69 o 6 3 0 3.77 2.44 0.66 o 7 3 0 126.45 120.08 2.27 o 8 3 0 31.95 32.90 1.12 o 9 3 0 64.42 66.31 1.74 o 10 3 0 2.30 0.57 2.51 o 11 3 0 1.56 2.66 3.10 o 0 4 0 288.97 282.13 4.97 o 1 4 0 7.30 5.84 0.40 o 2 4 0 69.06 73.39 0.70 o 3 4 0 185.88 169.85 1.23 o 4 4 0 46.39 47.14 0.69 o 5 4 0 2.12 4.98 0.48 o 6 4 0 0.02 0.71 1.01 o 7 4 0 170.87 177.51 1.99 o 8 4 0 94.02 90.18 1.90 o 9 4 0 64.07 56.57 1.66 o 10 4 0 0.00 1.16 1.67 o 1 5 0 746.67 763.57 4.41 o 2 5 0 44.33 48.23 1.08 o 3 5 0 426.62 459.58 4.96 o 4 5 0 4.28 6.67 0.54 o 5 5 0 0.81 0.31 0.22 o 6 5 0 37.84 31.36 0.98 o 7 5 0 7.34 7.72 0.89 o 8 5 0 2.00 -0.28 0.62 o 9 5 0 13.62 17.00 1.45 o 10 5 0 4.76 2.79 2.96 o 0 6 0 104.01 118.02 1.24 o 1 6 0 507.15 524.27 3.41 o 2 6 0 523.72 555.59 4.95 o 3 6 0 47.41 50.49 0.86 o 4 6 0 92.90 102.86 1.62 o 5 6 0 11.72 8.86 0.67 o 6 6 0 125.71 121.25 1.37 o 7 6 0 55.51 59.72 1.30 o 8 6 0 0.69 -0.16 0.26 o 9 6 0 29.79 28.80 1.64 o 10 6 0 2.61 1.94 3.49 o 1 7 0 373.94 390.87 4.48 o 2 7 0 107.43 106.09 1.03 o 3 7 0 1.52 2.35 0.55 o 4 7 0 78.94 83.24 1.98 o 5 7 0 240.84 247.77 1.76 o 6 7 0 124.07 130.96 1.44 o 7 7 0 85.39 90.12 2.28 o 8 7 0 0.68 0.01 0.31 o 9 7 0 31.06 32.01 1.68 o 0 8 0 300.69 296.47 2.03 o 1 8 0 100.73 116.95 1.11 o 2 8 0 15.12 18.22 0.69 o 3 8 0 89.56 96.00 1.12 o 4 8 0 0.98 1.23 0.74 o 5 8 0 31.31 33.21 0.93 o 6 8 0 104.94 124.02 1.48 o 7 8 0 108.24 120.28 3.20 o 8 8 0 40.56 43.35 2.88 o 9 8 0 0.06 0.31 1.99 o 1 9 0 0.90 0.88 0.78 o 2 9 0 41.52 42.16 0.91 o 3 9 0 198.68 198.56 2.15 o 4 9 0 11.50 9.44 0.80 o 5 9 0 50.45 50.73 1.09 o 6 9 0 108.20 115.14 1.50 o 7 9 0 33.33 27.49 1.27 o 8 9 0 2.53 1.50 1.55 o 9 9 0 1.23 -0.68 2.03 o 0 10 0 105.34 104.00 4.44 o 1 10 0 16.58 19.50 0.93 o 2 10 0 22.09 22.37 0.81 o 3 10 0 9.45 8.27 0.82 o 4 10 0 51.02 44.31 1.04 o 5 10 0 73.46 71.82 1.27 o 6 10 0 72.87 82.05 1.75 o 7 10 0 50.09 52.86 1.49 o 8 10 0 0.34 -1.32 1.44 o 1 11 0 109.49 108.63 1.77 o 2 11 0 163.11 165.88 1.94 o 3 11 0 51.40 49.01 1.60 o 4 11 0 22.93 21.97 1.03 o 5 11 0 1.57 0.94 1.49 o 6 11 0 17.11 14.37 1.25 o 7 11 0 0.84 -0.21 0.49 o 0 12 0 2.34 4.40 1.92 o 1 12 0 6.43 6.72 1.18 o 2 12 0 2.12 2.02 1.15 o 3 12 0 0.49 -0.25 0.75 o 4 12 0 5.46 2.30 1.25 o 5 12 0 1.71 1.18 1.24 o 6 12 0 36.49 38.39 2.59 o 1 13 0 83.48 84.61 1.69 o 2 13 0 2.85 2.70 1.21 o 3 13 0 25.20 28.21 1.51 o 4 13 0 0.47 0.37 1.92 o 5 13 0 4.97 4.85 1.62 o 0 14 0 102.98 103.81 3.21 o 1 14 0 0.73 0.35 1.74 o 2 14 0 13.58 12.33 1.77 o 3 14 0 4.31 6.16 1.65 o 4 14 0 4.14 4.70 1.73 o 1 15 0 57.48 62.67 3.09 o -11 1 1 0.17 0.84 6.54 o -10 1 1 0.00 0.42 0.81 o -9 1 1 6.40 3.77 1.20 o -8 1 1 1.86 0.17 0.43 o -7 1 1 18.52 15.32 0.73 o -6 1 1 0.41 0.03 0.52 o -5 1 1 169.64 213.56 1.32 o -4 1 1 82.12 94.54 1.00 o -3 1 1 1410.31 1288.25 5.73 o -2 1 1 0.60 0.86 0.33 o -1 1 1 2553.81 2030.12 17.24 o 0 1 1 4765.36 4237.87 22.85 o 1 1 1 21.41 21.59 1.15 o 2 1 1 158.54 148.27 0.71 o 3 1 1 20.95 19.01 0.39 o 4 1 1 268.97 261.99 2.00 o 5 1 1 1.80 2.62 0.47 o 6 1 1 10.24 12.14 0.59 o 7 1 1 9.15 8.38 1.05 o 8 1 1 91.31 78.70 1.63 o 9 1 1 36.09 27.09 1.97 o 10 1 1 2.28 2.00 2.49 o -11 2 1 4.63 4.93 2.23 o -10 2 1 6.45 4.74 1.27 o -9 2 1 8.58 7.22 1.03 o -8 2 1 45.26 46.23 1.02 o -7 2 1 0.04 0.67 0.43 o -6 2 1 49.59 45.63 0.92 o -5 2 1 559.45 540.55 5.42 o -4 2 1 212.01 202.89 2.62 o -3 2 1 247.66 248.20 2.18 o -2 2 1 954.92 908.24 3.20 o -1 2 1 91.37 65.54 0.39 o 0 2 1 2234.95 2210.17 3.03 o 1 2 1 3557.46 3506.02 9.84 o 2 2 1 231.94 216.80 1.42 o 3 2 1 12.09 5.72 0.32 o 4 2 1 783.47 884.53 4.92 o 5 2 1 0.69 1.94 0.43 o 6 2 1 0.21 0.00 0.15 o 7 2 1 7.67 7.42 1.06 o 8 2 1 3.74 4.33 1.77 o 9 2 1 2.86 5.31 2.08 o 10 2 1 0.21 -0.20 1.70 o -11 3 1 0.17 1.64 2.57 o -10 3 1 0.08 0.34 1.19 o -9 3 1 54.19 53.14 1.35 o -8 3 1 440.55 480.19 5.42 o -7 3 1 1.16 1.50 0.73 o -6 3 1 8.06 5.86 0.77 o -5 3 1 23.50 17.27 0.47 o -4 3 1 32.28 30.44 0.56 o -3 3 1 629.28 582.06 1.65 o -2 3 1 2.43 2.29 0.31 o -1 3 1 7066.86 7415.50 55.56 o 0 3 1 2979.63 3064.60 4.08 o 1 3 1 581.50 552.23 3.26 o 2 3 1 53.22 52.78 0.53 o 3 3 1 80.10 61.21 1.14 o 4 3 1 6.60 6.51 0.38 o 5 3 1 0.02 0.04 0.16 o 6 3 1 0.14 0.91 0.53 o 7 3 1 1.01 0.50 0.55 o 8 3 1 0.10 0.87 1.64 o 9 3 1 0.23 0.63 1.10 o 10 3 1 1.87 1.84 3.78 o -11 4 1 0.05 -2.12 2.12 o -10 4 1 9.76 8.90 1.27 o -9 4 1 3.96 3.05 1.04 o -8 4 1 449.75 486.02 3.03 o -7 4 1 144.78 144.72 2.09 o -6 4 1 18.66 16.29 0.58 o -5 4 1 369.33 354.36 1.68 o -4 4 1 149.36 158.94 1.07 o -3 4 1 337.79 334.35 2.55 o -2 4 1 98.33 96.61 1.09 o -1 4 1 2471.66 2449.09 4.19 o 0 4 1 576.60 630.02 2.39 o 1 4 1 148.80 157.14 1.47 o 2 4 1 142.22 128.65 0.99 o 3 4 1 137.17 125.67 1.07 o 4 4 1 0.42 1.23 0.59 o 5 4 1 11.42 14.31 0.74 o 6 4 1 28.49 24.68 1.13 o 7 4 1 34.01 33.96 1.28 o 8 4 1 25.66 22.93 2.13 o 9 4 1 4.31 3.21 2.51 o 10 4 1 3.01 3.20 3.31 o -11 5 1 1.16 -1.17 2.28 o -10 5 1 8.17 9.48 1.39 o -9 5 1 15.69 14.52 1.17 o -8 5 1 195.44 204.33 3.66 o -7 5 1 159.92 150.79 2.20 o -6 5 1 56.16 58.68 0.99 o -5 5 1 183.71 194.20 1.52 o -4 5 1 450.89 516.37 2.27 o -3 5 1 319.09 321.99 2.41 o -2 5 1 12.08 14.57 0.45 o -1 5 1 120.39 116.52 1.03 o 0 5 1 44.01 42.85 0.60 o 1 5 1 203.89 200.50 1.02 o 2 5 1 3.17 2.88 0.34 o 3 5 1 159.95 143.93 0.96 o 4 5 1 56.50 48.53 0.81 o 5 5 1 2.10 2.29 0.69 o 6 5 1 42.32 41.86 1.12 o 7 5 1 73.36 75.00 1.38 o 8 5 1 48.82 53.53 1.67 o 9 5 1 1.30 2.56 2.16 o 10 5 1 4.14 3.45 4.77 o -10 6 1 1.27 -0.18 1.31 o -9 6 1 20.90 20.36 1.49 o -8 6 1 0.01 0.43 1.00 o -7 6 1 0.17 0.26 0.61 o -6 6 1 2.90 3.08 0.66 o -5 6 1 69.54 70.48 0.98 o -4 6 1 67.78 71.02 0.91 o -3 6 1 575.07 599.41 2.92 o -2 6 1 40.16 34.04 0.50 o -1 6 1 167.29 148.84 1.71 o 0 6 1 94.52 110.36 0.63 o 1 6 1 80.35 81.06 0.72 o 2 6 1 432.87 400.21 1.65 o 3 6 1 0.41 0.35 0.63 o 4 6 1 11.02 9.61 0.68 o 5 6 1 128.53 136.91 2.71 o 6 6 1 128.84 124.80 1.63 o 7 6 1 144.91 180.23 3.25 o 8 6 1 0.93 -0.56 0.90 o 9 6 1 2.34 1.45 3.38 o -10 7 1 21.13 26.26 2.78 o -9 7 1 2.39 2.89 1.43 o -8 7 1 4.00 4.97 1.37 o -7 7 1 0.00 -0.40 0.89 o -6 7 1 33.25 33.69 0.89 o -5 7 1 2.63 1.98 0.61 o -4 7 1 23.93 27.05 0.72 o -3 7 1 337.66 378.02 1.83 o -2 7 1 96.13 110.39 0.82 o -1 7 1 10.16 8.58 0.40 o 0 7 1 10.44 11.82 0.38 o 1 7 1 921.24 954.01 7.69 o 2 7 1 1.01 1.71 0.47 o 3 7 1 106.64 127.24 1.23 o 4 7 1 45.83 41.03 0.90 o 5 7 1 45.01 42.22 1.06 o 6 7 1 120.68 122.37 1.66 o 7 7 1 270.91 279.67 4.82 o 8 7 1 21.70 19.88 2.37 o 9 7 1 0.91 0.28 33.32 o -9 8 1 0.49 0.01 0.63 o -8 8 1 0.13 -0.32 0.90 o -7 8 1 39.84 33.97 1.23 o -6 8 1 14.92 14.46 0.87 o -5 8 1 21.46 23.04 0.83 o -4 8 1 0.06 0.05 0.35 o -3 8 1 44.04 39.13 0.82 o -2 8 1 78.40 78.96 0.96 o -1 8 1 109.82 101.81 0.85 o 0 8 1 2.31 1.32 0.52 o 1 8 1 45.65 42.79 0.82 o 2 8 1 255.98 279.64 1.75 o 3 8 1 69.50 76.12 1.09 o 4 8 1 6.71 8.30 0.81 o 5 8 1 154.91 148.43 2.26 o 6 8 1 138.69 143.08 2.41 o 7 8 1 0.05 -0.21 0.59 o 8 8 1 41.42 46.23 2.44 o 9 8 1 3.67 5.45 2.59 o -9 9 1 3.90 4.73 1.88 o -8 9 1 5.74 4.82 1.46 o -7 9 1 111.44 119.11 2.51 o -6 9 1 23.40 23.94 1.11 o -5 9 1 0.55 2.05 0.81 o -4 9 1 11.84 11.06 0.77 o -3 9 1 76.05 69.44 1.02 o -2 9 1 49.34 60.26 0.94 o -1 9 1 42.19 46.12 1.38 o 0 9 1 34.83 35.09 0.73 o 1 9 1 12.05 10.65 0.70 o 2 9 1 159.26 157.80 1.46 o 3 9 1 59.27 62.64 1.11 o 4 9 1 1.37 0.42 0.49 o 5 9 1 21.73 23.71 1.00 o 6 9 1 40.76 47.99 1.18 o 7 9 1 1.63 2.11 1.69 o 8 9 1 17.75 16.85 2.40 o -8 10 1 6.89 4.91 1.49 o -7 10 1 14.59 17.88 1.32 o -6 10 1 112.03 112.06 1.77 o -5 10 1 14.96 18.60 1.00 o -4 10 1 10.50 7.39 0.87 o -3 10 1 51.09 49.47 1.00 o -2 10 1 143.88 142.68 1.70 o -1 10 1 7.26 7.17 0.96 o 0 10 1 1.74 0.25 0.57 o 1 10 1 3.64 4.87 0.86 o 2 10 1 45.11 53.67 1.04 o 3 10 1 51.36 53.18 1.11 o 4 10 1 17.53 18.53 0.96 o 5 10 1 41.09 38.18 1.26 o 6 10 1 50.05 53.99 1.46 o 7 10 1 0.77 -0.33 0.84 o -8 11 1 35.24 33.45 1.62 o -7 11 1 1.64 0.51 0.83 o -6 11 1 3.37 4.21 1.32 o -5 11 1 0.15 0.22 0.69 o -4 11 1 1.51 2.00 1.45 o -3 11 1 31.38 31.59 1.19 o -2 11 1 88.79 96.91 1.58 o -1 11 1 44.06 39.68 1.21 o 0 11 1 23.94 21.96 1.03 o 1 11 1 4.71 3.03 1.04 o 2 11 1 31.48 33.81 0.94 o 3 11 1 23.72 22.34 0.97 o 4 11 1 88.24 89.95 1.40 o 5 11 1 17.15 17.40 1.14 o 6 11 1 2.88 1.40 1.09 o 7 11 1 0.63 0.19 1.14 o -7 12 1 31.03 36.99 1.68 o -6 12 1 36.92 38.80 1.52 o -5 12 1 3.10 2.86 3.38 o -4 12 1 48.44 53.01 1.43 o -3 12 1 100.44 100.77 1.74 o -2 12 1 133.38 140.89 3.38 o -1 12 1 6.62 5.30 1.23 o 0 12 1 142.82 162.76 2.46 o 1 12 1 35.00 33.82 1.21 o 2 12 1 2.90 2.97 1.31 o 3 12 1 9.63 7.65 1.14 o 4 12 1 36.61 38.40 1.44 o 5 12 1 1.12 -0.08 0.43 o 6 12 1 0.16 -0.90 0.90 o -6 13 1 33.08 36.59 2.81 o -5 13 1 3.36 2.89 2.26 o -4 13 1 0.76 0.12 1.05 o -3 13 1 7.38 7.16 1.39 o -2 13 1 25.60 21.69 1.39 o -1 13 1 48.26 45.57 1.44 o 0 13 1 11.62 11.65 1.57 o 1 13 1 0.76 1.11 1.86 o 2 13 1 2.65 2.30 1.34 o 3 13 1 2.20 2.37 2.31 o 4 13 1 0.87 0.65 1.22 o 5 13 1 18.18 19.54 1.57 o -4 14 1 0.94 -0.31 1.33 o -3 14 1 10.00 8.84 1.61 o -2 14 1 3.17 4.44 1.55 o -1 14 1 8.73 8.07 1.65 o 0 14 1 6.55 7.14 1.93 o 1 14 1 31.01 36.53 1.92 o 2 14 1 10.86 9.76 1.58 o 3 14 1 0.02 -0.75 0.75 o -1 15 1 30.58 31.20 1.97 o 0 15 1 0.00 0.28 1.11 o -11 0 2 1.81 3.39 1.83 o -10 0 2 26.55 23.90 1.42 o -9 0 2 297.97 307.79 5.05 o -8 0 2 373.02 365.45 3.18 o -7 0 2 41.75 41.49 1.38 o -6 0 2 70.16 73.07 1.40 o -5 0 2 128.22 147.48 2.31 o -4 0 2 360.38 318.16 1.81 o -3 0 2 41.01 30.44 1.07 o -2 0 2 45.91 52.42 1.91 o -1 0 2 765.05 706.21 1.91 o 0 0 2 3194.71 3064.91 6.71 o 1 0 2 0.01 -0.04 0.18 o 2 0 2 660.36 616.53 2.88 o 3 0 2 401.20 419.27 2.69 o 4 0 2 1715.88 1787.96 4.28 o 5 0 2 0.02 -0.25 0.42 o 6 0 2 38.63 32.16 1.50 o 7 0 2 40.90 36.24 1.64 o 8 0 2 138.02 135.93 2.85 o -11 1 2 0.11 -0.47 1.01 o -10 1 2 0.30 0.52 0.86 o -9 1 2 33.67 29.76 1.27 o -8 1 2 219.66 222.18 2.23 o -7 1 2 0.49 -0.13 0.27 o -6 1 2 17.69 20.06 0.83 o -5 1 2 7.07 6.92 1.00 o -4 1 2 495.02 465.22 1.54 o -3 1 2 59.79 49.65 0.48 o -2 1 2 3515.47 3456.22 4.37 o -1 1 2 922.81 830.48 1.96 o 0 1 2 1382.35 1390.56 2.50 o 1 1 2 77.63 57.90 0.56 o 2 1 2 98.89 106.66 0.66 o 3 1 2 243.22 232.50 0.91 o 4 1 2 148.81 151.53 0.87 o 5 1 2 0.65 0.17 2.52 o 6 1 2 0.13 -0.36 0.36 o 7 1 2 0.46 0.11 0.39 o 8 1 2 28.03 26.94 1.77 o 9 1 2 0.58 1.07 2.15 o -11 2 2 1.08 0.03 0.49 o -10 2 2 0.46 -0.34 0.64 o -9 2 2 0.00 -0.64 0.64 o -8 2 2 77.90 68.10 1.38 o -7 2 2 5.19 9.25 0.76 o -6 2 2 43.48 42.48 0.99 o -5 2 2 22.61 14.69 0.44 o -4 2 2 1095.07 1105.72 9.58 o -3 2 2 1.47 1.12 0.27 o -2 2 2 972.27 918.19 2.70 o -1 2 2 9926.20 10993.32 110.87 o 0 2 2 3830.37 3993.85 4.96 o 1 2 2 249.66 244.87 1.39 o 2 2 2 86.81 79.54 0.61 o 3 2 2 421.62 439.07 2.25 o 4 2 2 191.29 207.91 1.00 o 5 2 2 7.96 10.76 0.74 o 6 2 2 1.20 1.47 0.88 o 7 2 2 2.18 2.47 1.55 o 8 2 2 0.11 0.38 1.16 o 9 2 2 5.33 3.87 2.20 o -11 3 2 7.75 8.52 1.50 o -10 3 2 8.42 4.86 1.35 o -9 3 2 0.19 0.32 0.77 o -8 3 2 14.78 16.48 0.92 o -7 3 2 31.63 33.05 1.02 o -6 3 2 4.99 2.78 0.68 o -5 3 2 295.76 334.29 4.14 o -4 3 2 493.41 554.52 2.48 o -3 3 2 615.00 597.64 2.39 o -2 3 2 243.69 246.08 1.25 o -1 3 2 9973.65 11065.39 64.84 o 0 3 2 483.03 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