#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180924 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200445.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_2200445_Fobs loop_ _publ_author_name 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' _publ_section_title ; 1-Methylethyl 2-[(1-bromo-2-naphthyl)oxy]ethanoate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o767 _journal_page_last o768 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.495 _cell_angle_gamma 90.000 _cell_length_a 10.3369 _cell_length_b 4.7557 _cell_length_c 14.2208 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file ci6040Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jw243' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.53 _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' 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 0 -6 0 252.65 234.53 22.92 o 1 -6 0 64.51 26.99 23.36 o 3 -6 0 55.25 -5.28 22.19 o 1 -5 0 212.68 201.05 13.63 o 3 -5 0 554.83 534.78 40.27 o 4 -5 0 110.75 86.04 16.87 o 5 -5 0 237.07 254.99 31.30 o 6 -5 0 408.02 490.96 34.14 o 7 -5 0 95.33 107.82 13.54 o 1 -4 0 905.26 880.21 32.54 o 4 -4 0 723.88 738.35 34.14 o 5 -4 0 459.89 476.09 27.96 o 6 -4 0 2.99 1.52 5.81 o 7 -4 0 48.77 43.33 7.53 o 8 -4 0 628.75 609.10 151.41 o 9 -4 0 139.10 143.80 17.35 o 1 -3 0 2020.43 1944.13 83.80 o 2 -3 0 651.45 640.77 46.04 o 3 -3 0 926.19 817.65 42.47 o 4 -3 0 57.08 51.23 10.64 o 5 -3 0 683.29 677.50 24.82 o 6 -3 0 457.02 470.49 43.42 o 7 -3 0 470.06 435.10 32.02 o 8 -3 0 29.50 28.06 8.02 o 9 -3 0 96.22 83.76 10.25 o 10 -3 0 376.94 309.20 30.00 o 11 -3 0 96.02 67.74 12.87 o 1 -2 0 1001.92 903.04 22.94 o 2 -2 0 349.30 368.14 12.77 o 3 -2 0 313.00 285.21 9.92 o 4 -2 0 2283.70 2051.63 91.61 o 5 -2 0 772.86 760.84 26.01 o 6 -2 0 63.05 56.37 10.45 o 8 -2 0 390.13 362.81 22.57 o 9 -2 0 512.05 428.78 24.87 o 10 -2 0 108.27 74.50 14.60 o 11 -2 0 23.03 9.46 8.99 o 12 -2 0 169.48 227.67 29.67 o 1 -1 0 911.06 820.07 22.79 o 2 -1 0 13553.32 13241.13 556.46 o 3 -1 0 2607.37 2535.80 100.27 o 4 -1 0 303.38 316.05 24.63 o 5 -1 0 1976.95 1941.14 61.20 o 6 -1 0 1146.68 1013.37 42.23 o 7 -1 0 766.64 677.85 41.33 o 8 -1 0 188.69 170.85 31.98 o 9 -1 0 999.57 1001.10 49.22 o 10 -1 0 68.57 71.36 23.20 o 11 -1 0 334.80 326.47 36.75 o 12 -1 0 194.86 204.20 23.21 o 2 0 0 1959.56 1903.41 66.64 o 3 0 0 1750.99 1568.18 52.24 o 4 0 0 7005.20 6681.23 201.13 o 5 0 0 398.48 338.44 13.22 o 6 0 0 66.72 63.63 17.51 o 7 0 0 800.62 803.12 49.57 o 8 0 0 445.27 494.48 45.90 o 9 0 0 1700.22 2178.33 118.97 o 10 0 0 22.39 29.17 9.27 o 11 0 0 892.15 976.30 90.00 o 12 0 0 68.76 54.37 10.62 o 13 0 0 126.47 137.56 15.74 o 1 1 0 1214.55 1155.81 37.30 o 2 1 0 14286.45 14553.82 893.68 o 3 1 0 2257.08 2408.22 134.47 o 4 1 0 345.64 359.51 12.13 o 5 1 0 2146.13 2179.55 78.01 o 6 1 0 1202.37 1145.00 42.58 o 7 1 0 753.55 750.44 26.18 o 8 1 0 216.40 229.92 26.88 o 9 1 0 1081.93 1375.54 77.09 o 10 1 0 122.27 114.88 31.04 o 11 1 0 304.41 360.95 31.61 o 12 1 0 169.35 169.18 24.61 o 0 2 0 3661.98 3404.07 103.04 o 1 2 0 961.84 920.81 53.01 o 2 2 0 372.45 442.56 16.60 o 3 2 0 345.67 331.57 19.84 o 4 2 0 2520.21 2708.46 115.41 o 5 2 0 742.71 760.33 25.30 o 6 2 0 90.19 96.46 8.93 o 7 2 0 458.85 428.42 19.19 o 8 2 0 396.91 386.29 21.31 o 9 2 0 387.28 436.73 49.71 o 10 2 0 127.75 142.52 18.56 o 11 2 0 32.09 51.16 15.88 o 12 2 0 147.18 148.09 21.97 o 1 3 0 1856.32 2017.03 72.71 o 2 3 0 685.47 735.83 27.67 o 3 3 0 923.87 999.50 69.52 o 4 3 0 59.91 59.80 8.67 o 5 3 0 693.04 771.52 27.42 o 6 3 0 452.53 471.53 19.72 o 7 3 0 434.31 436.57 28.31 o 8 3 0 29.01 36.59 5.97 o 9 3 0 99.30 69.39 15.18 o 10 3 0 322.37 404.96 33.70 o 11 3 0 86.59 122.71 21.64 o 0 4 0 789.95 851.75 32.74 o 1 4 0 891.92 1001.43 27.14 o 2 4 0 21.43 20.47 2.71 o 3 4 0 446.56 515.11 17.09 o 4 4 0 670.31 766.20 55.62 o 5 4 0 510.11 601.83 49.80 o 6 4 0 1.87 -5.90 5.90 o 7 4 0 58.29 53.12 8.54 o 8 4 0 592.55 645.13 58.64 o 9 4 0 155.28 205.60 25.01 o 1 5 0 229.99 255.97 10.51 o 2 5 0 224.91 239.28 9.12 o 3 5 0 602.13 656.42 23.18 o 4 5 0 95.74 79.67 7.92 o 5 5 0 214.87 230.29 14.54 o 6 5 0 413.89 387.87 35.39 o -3 -6 1 45.17 45.51 17.60 o -2 -6 1 250.15 212.78 34.14 o -1 -6 1 86.44 63.90 13.05 o 0 -6 1 23.86 8.33 13.02 o 1 -6 1 46.81 37.00 21.67 o 2 -6 1 160.34 141.56 27.43 o -7 -5 1 149.76 166.37 37.57 o -6 -5 1 3.45 10.48 6.99 o -5 -5 1 147.32 106.10 25.53 o -4 -5 1 231.47 208.86 22.59 o -3 -5 1 269.95 235.45 27.73 o -2 -5 1 15.86 12.16 11.31 o -1 -5 1 104.63 112.60 17.42 o 0 -5 1 279.69 253.12 18.32 o 1 -5 1 383.42 345.80 30.04 o 5 -5 1 243.04 292.92 24.76 o 6 -5 1 51.81 46.43 11.26 o 7 -5 1 17.31 24.06 11.08 o -10 -4 1 179.26 167.27 23.53 o -9 -4 1 60.98 52.63 10.91 o -8 -4 1 34.28 31.82 8.44 o -7 -4 1 277.83 257.57 15.49 o -6 -4 1 432.59 408.99 19.22 o -5 -4 1 110.23 97.87 10.04 o -4 -4 1 107.39 100.09 7.64 o -3 -4 1 438.37 398.06 17.52 o -2 -4 1 789.95 729.43 29.26 o -1 -4 1 352.60 334.72 40.18 o 0 -4 1 39.49 19.58 6.89 o 1 -4 1 137.73 112.30 12.14 o 3 -4 1 341.16 401.69 21.86 o 4 -4 1 121.70 113.71 20.04 o 5 -4 1 21.99 15.22 6.66 o 6 -4 1 430.02 435.61 35.92 o 7 -4 1 410.41 413.25 55.80 o 8 -4 1 163.28 174.17 20.35 o 9 -4 1 27.08 20.13 14.52 o -11 -3 1 148.74 109.16 19.33 o -10 -3 1 4.32 4.77 7.13 o -9 -3 1 270.97 229.99 43.81 o -8 -3 1 648.15 595.55 84.20 o -7 -3 1 122.27 109.33 8.27 o -6 -3 1 101.68 91.30 16.74 o -5 -3 1 64.47 64.95 14.56 o -4 -3 1 1039.24 1006.69 30.75 o -3 -3 1 595.02 562.23 14.07 o -2 -3 1 156.95 150.09 6.42 o -1 -3 1 147.12 132.28 11.11 o 1 -3 1 1414.48 1594.26 59.19 o 2 -3 1 85.84 83.43 8.18 o 3 -3 1 244.52 238.41 9.09 o 4 -3 1 147.72 158.39 7.53 o 5 -3 1 1568.50 1567.47 69.83 o 7 -3 1 56.87 63.09 16.71 o 8 -3 1 206.09 221.03 47.25 o 9 -3 1 794.67 700.61 132.27 o 10 -3 1 164.91 146.11 17.57 o 11 -3 1 29.67 34.95 17.49 o -12 -2 1 25.26 25.82 9.52 o -11 -2 1 225.00 214.09 23.14 o -10 -2 1 257.60 221.66 34.93 o -9 -2 1 86.03 80.89 10.15 o -8 -2 1 251.35 217.94 26.61 o -7 -2 1 312.47 306.82 16.89 o -6 -2 1 1609.96 1520.29 59.89 o -5 -2 1 544.53 512.23 31.12 o -4 -2 1 429.73 393.18 18.89 o -3 -2 1 659.62 635.74 16.35 o -2 -2 1 1774.14 1624.80 44.06 o -1 -2 1 625.83 558.80 26.22 o 0 -2 1 1544.17 1437.85 61.32 o 1 -2 1 503.95 533.62 16.91 o 2 -2 1 919.22 892.67 30.55 o 3 -2 1 3752.02 3783.49 166.85 o 4 -2 1 1440.06 1372.27 58.75 o 5 -2 1 173.88 185.42 7.58 o 6 -2 1 1348.81 1244.10 64.88 o 7 -2 1 948.15 948.14 59.82 o 8 -2 1 383.19 347.55 18.71 o 9 -2 1 1.11 -0.85 7.88 o 10 -2 1 430.94 376.18 41.85 o 11 -2 1 423.26 452.85 45.18 o 12 -2 1 174.88 180.95 23.36 o -13 -1 1 90.34 126.64 23.91 o -12 -1 1 320.09 387.35 42.62 o -11 -1 1 92.67 77.38 8.62 o -10 -1 1 2.64 5.23 15.60 o -9 -1 1 460.51 458.76 31.98 o -8 -1 1 1807.12 1966.14 120.75 o -7 -1 1 628.90 546.00 33.15 o -6 -1 1 105.57 127.85 7.08 o -5 -1 1 522.51 522.06 21.47 o -4 -1 1 1617.12 1475.55 49.91 o -3 -1 1 1377.65 1247.31 42.59 o -2 -1 1 122.98 115.41 6.31 o -1 -1 1 22.06 11.96 0.82 o 0 -1 1 1276.74 1244.43 38.48 o 1 -1 1 11832.78 11346.51 359.96 o 2 -1 1 3573.88 3230.26 140.90 o 4 -1 1 1526.47 1486.28 204.84 o 5 -1 1 2502.63 2458.27 107.27 o 6 -1 1 468.79 434.72 17.73 o 7 -1 1 190.21 197.43 9.92 o 8 -1 1 617.49 629.42 39.85 o 9 -1 1 573.23 635.57 32.13 o 10 -1 1 377.25 357.85 38.58 o 11 -1 1 15.59 14.89 11.30 o 12 -1 1 427.14 470.79 52.19 o -13 0 1 47.98 44.89 19.14 o -12 0 1 4.62 7.72 7.40 o -11 0 1 499.04 455.28 78.59 o -10 0 1 850.90 888.26 73.28 o -9 0 1 237.41 263.23 46.06 o -8 0 1 47.73 55.49 6.62 o -7 0 1 875.19 976.88 89.14 o -6 0 1 1777.73 1722.89 82.99 o -5 0 1 443.24 395.69 19.24 o -4 0 1 3.83 2.08 3.31 o -3 0 1 1015.54 917.80 32.53 o -2 0 1 2792.89 2525.87 79.38 o 0 0 1 122.75 0.16 0.48 o 1 0 1 3860.76 4191.31 154.83 o 2 0 1 81.71 67.13 3.32 o 3 0 1 1551.43 1520.63 49.83 o 4 0 1 2558.47 2611.71 82.87 o 5 0 1 518.51 559.39 27.84 o 6 0 1 1943.71 2139.35 77.90 o 7 0 1 1172.10 1214.47 71.39 o 8 0 1 211.56 178.28 17.15 o 9 0 1 2.78 5.91 11.46 o 10 0 1 1175.89 1477.42 90.62 o 11 0 1 109.77 116.48 17.97 o 12 0 1 6.89 50.32 19.22 o -13 1 1 118.09 113.54 22.41 o -12 1 1 314.90 399.64 43.64 o -11 1 1 124.91 137.12 18.63 o -10 1 1 1.26 -4.58 6.89 o -9 1 1 648.95 603.90 31.86 o -8 1 1 1746.24 1720.06 165.60 o -7 1 1 505.90 488.73 39.52 o -6 1 1 100.44 101.94 9.14 o -5 1 1 474.89 506.07 16.24 o -4 1 1 1809.01 1766.62 55.27 o -3 1 1 1263.80 1131.18 36.29 o -2 1 1 85.30 95.33 7.21 o -1 1 1 51.35 42.03 3.30 o 0 1 1 2009.76 1888.21 52.62 o 1 1 1 11511.98 11310.26 325.49 o 2 1 1 3257.68 3687.64 313.60 o 3 1 1 1689.51 1851.26 133.44 o 4 1 1 1180.14 1287.70 63.96 o 5 1 1 2564.05 2873.85 93.79 o 6 1 1 473.10 499.10 18.37 o 7 1 1 199.45 215.56 15.81 o 8 1 1 623.03 714.65 43.95 o 9 1 1 613.66 685.08 59.21 o 10 1 1 332.42 375.91 35.98 o 11 1 1 20.59 11.59 11.15 o 12 1 1 421.36 432.46 40.30 o -12 2 1 25.15 5.65 11.26 o -10 2 1 203.65 260.83 27.43 o -9 2 1 56.91 46.03 15.68 o -8 2 1 261.66 273.39 14.70 o -7 2 1 396.61 405.94 18.93 o -6 2 1 1639.59 1678.25 83.73 o -5 2 1 414.86 398.03 15.42 o -4 2 1 438.76 449.56 27.08 o -3 2 1 599.44 654.35 47.05 o -2 2 1 1916.59 1937.90 120.35 o -1 2 1 660.63 625.31 26.60 o 0 2 1 1430.06 1418.95 50.63 o 1 2 1 341.33 397.10 12.84 o 2 2 1 994.13 1021.33 33.63 o 3 2 1 3994.52 4717.71 365.84 o 4 2 1 1323.42 1401.82 118.88 o 5 2 1 172.71 186.42 17.04 o 6 2 1 1273.68 1518.73 51.37 o 7 2 1 954.22 1005.49 60.33 o 8 2 1 411.06 426.62 45.70 o 9 2 1 5.33 27.07 10.93 o 10 2 1 432.65 524.11 44.49 o 11 2 1 420.61 510.58 41.74 o 12 2 1 187.65 198.22 28.42 o -11 3 1 139.51 138.44 24.61 o -10 3 1 2.26 12.36 11.48 o -9 3 1 291.50 310.92 25.20 o -8 3 1 540.00 543.81 28.13 o -7 3 1 96.93 105.91 8.75 o -6 3 1 110.65 119.68 8.82 o -5 3 1 51.79 53.50 5.75 o -4 3 1 1109.34 1256.58 98.01 o -3 3 1 581.63 615.44 23.40 o -2 3 1 152.02 155.41 7.48 o -1 3 1 72.99 78.92 4.11 o 0 3 1 1489.41 1532.70 35.88 o 1 3 1 1426.83 1594.32 44.03 o 2 3 1 101.86 100.02 5.84 o 3 3 1 193.86 226.79 12.69 o 4 3 1 139.84 147.03 13.40 o 5 3 1 1625.62 1936.05 119.48 o 6 3 1 448.26 482.71 35.81 o 7 3 1 55.26 38.77 7.17 o 8 3 1 225.55 239.73 40.16 o 9 3 1 796.83 955.65 73.75 o 10 3 1 194.35 248.10 24.87 o 11 3 1 32.14 23.76 19.29 o -10 4 1 183.58 214.18 27.14 o -9 4 1 52.59 58.90 14.96 o -8 4 1 34.34 42.03 12.21 o -7 4 1 264.29 254.60 24.09 o -6 4 1 367.57 385.16 19.89 o -5 4 1 98.77 102.99 7.30 o -4 4 1 110.11 100.60 5.98 o -3 4 1 358.18 378.91 18.72 o -2 4 1 813.42 892.44 38.22 o -1 4 1 418.57 435.03 14.62 o 0 4 1 31.87 24.12 2.65 o 1 4 1 149.74 151.30 9.01 o 2 4 1 572.51 629.43 31.01 o 3 4 1 301.62 340.94 16.24 o 4 4 1 150.81 168.75 23.10 o 5 4 1 8.12 5.51 5.85 o 6 4 1 380.67 429.11 21.80 o 7 4 1 442.00 498.55 37.63 o 8 4 1 198.33 189.64 21.09 o 9 4 1 30.01 14.30 12.95 o -7 5 1 131.53 127.15 21.78 o -6 5 1 2.38 9.32 11.41 o -5 5 1 156.84 168.41 17.75 o -4 5 1 209.49 227.76 10.81 o -3 5 1 266.55 300.11 14.38 o -2 5 1 10.28 10.33 2.60 o -1 5 1 108.60 116.80 5.57 o 0 5 1 243.56 254.77 11.47 o 1 5 1 380.47 397.74 15.43 o 2 5 1 22.83 24.80 3.87 o 3 5 1 46.20 38.10 4.72 o 4 5 1 324.93 313.57 14.99 o 5 5 1 202.60 199.67 15.60 o -2 -6 2 39.82 43.16 11.48 o -1 -6 2 49.37 23.36 20.24 o 0 -6 2 78.34 70.41 16.98 o 1 -6 2 120.56 102.76 19.51 o 2 -6 2 105.48 87.54 20.76 o -7 -5 2 99.67 109.93 11.32 o -6 -5 2 224.07 220.31 44.50 o -5 -5 2 185.59 172.19 23.07 o -4 -5 2 11.75 11.44 11.44 o -3 -5 2 64.39 57.57 9.70 o -2 -5 2 151.27 133.82 12.72 o -1 -5 2 435.52 429.87 25.04 o 0 -5 2 32.98 23.47 14.74 o 4 -5 2 7.18 11.70 7.11 o 5 -5 2 7.39 16.43 11.44 o 6 -5 2 68.76 94.07 13.83 o 7 -5 2 105.22 133.86 18.63 o -10 -4 2 29.60 26.50 10.76 o -9 -4 2 97.58 78.33 22.54 o -8 -4 2 222.03 213.95 30.77 o -7 -4 2 353.90 347.82 20.90 o -6 -4 2 51.15 45.70 5.60 o -5 -4 2 540.05 521.18 39.58 o -4 -4 2 52.62 43.90 9.15 o -3 -4 2 785.68 721.78 30.02 o -2 -4 2 186.64 174.72 11.02 o -1 -4 2 127.84 131.95 16.39 o 0 -4 2 225.66 235.45 17.05 o 2 -4 2 142.08 167.97 11.85 o 3 -4 2 6.89 5.64 3.93 o 4 -4 2 524.53 516.60 38.47 o 5 -4 2 172.25 172.28 16.85 o 6 -4 2 136.45 132.88 19.07 o 7 -4 2 67.52 58.27 8.75 o 8 -4 2 182.08 184.51 19.73 o 9 -4 2 81.76 90.15 19.99 o -11 -3 2 94.85 64.16 10.62 o -10 -3 2 367.89 316.40 22.58 o -9 -3 2 274.52 228.88 12.60 o -8 -3 2 22.15 20.14 8.52 o -7 -3 2 111.31 99.59 9.74 o -6 -3 2 377.49 372.25 38.67 o -5 -3 2 1555.13 1491.28 46.23 o -4 -3 2 351.64 333.68 14.83 o -3 -3 2 216.43 207.52 11.08 o -2 -3 2 933.53 875.60 45.07 o -1 -3 2 2103.55 1953.49 86.40 o 0 -3 2 332.24 325.04 15.99 o 1 -3 2 274.82 293.28 16.28 o 2 -3 2 674.43 662.15 50.74 o 3 -3 2 932.91 926.50 29.48 o 4 -3 2 352.86 377.30 31.70 o 5 -3 2 514.85 499.55 47.68 o 6 -3 2 829.54 800.48 60.88 o 7 -3 2 847.00 797.86 91.15 o 8 -3 2 81.51 44.08 13.13 o 9 -3 2 67.12 50.33 9.87 o 10 -3 2 210.26 218.50 27.47 o 11 -3 2 134.10 134.96 23.25 o -12 -2 2 188.48 220.60 33.59 o -11 -2 2 181.69 155.33 17.82 o -10 -2 2 100.18 82.84 16.00 o -9 -2 2 243.42 216.21 21.62 o -8 -2 2 627.03 650.06 47.11 o -7 -2 2 1730.59 1658.25 56.19 o -6 -2 2 552.12 558.00 17.99 o -5 -2 2 1277.70 1215.31 56.15 o -4 -2 2 745.68 691.49 27.51 o -3 -2 2 2444.98 2336.04 112.80 o -2 -2 2 368.98 323.14 18.85 o -1 -2 2 656.05 604.46 28.39 o 0 -2 2 1145.01 1094.44 34.28 o 1 -2 2 2924.52 2918.12 85.78 o 2 -2 2 2274.46 2300.99 75.44 o 3 -2 2 959.46 1011.05 35.54 o 4 -2 2 3233.14 3268.05 107.11 o 5 -2 2 974.97 1039.86 45.73 o 6 -2 2 353.78 333.19 30.84 o 7 -2 2 13.33 6.46 4.55 o 8 -2 2 560.98 500.28 23.89 o 9 -2 2 264.14 211.39 15.44 o 10 -2 2 316.57 300.52 20.96 o 11 -2 2 49.53 23.03 16.72 o -13 -1 2 97.11 81.19 16.21 o -12 -1 2 12.26 7.31 7.68 o -11 -1 2 180.24 179.09 17.77 o -10 -1 2 674.71 660.06 78.00 o -9 -1 2 215.60 197.36 21.81 o -8 -1 2 500.20 490.12 80.52 o -7 -1 2 179.14 123.45 14.05 o -6 -1 2 2176.94 2251.46 238.13 o -5 -1 2 1513.10 1539.47 70.56 o -4 -1 2 189.39 186.46 8.08 o -3 -1 2 175.86 159.09 6.43 o -2 -1 2 5213.30 4690.04 116.20 o -1 -1 2 4491.13 4409.80 328.05 o 0 -1 2 825.12 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