#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220705.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_2220705_Fobs loop_ _publ_author_name 'Gul, Waseem' 'Carvalho, Paulo' 'Galal, Ahmed' 'Avery, Mitchell A.' 'El Sohly, Mahmoud A.' _publ_section_title ; 5-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3-i]isochromen-10-yl]oxymethyl}benzene-1,3-diol ; _journal_coeditor_code BI2336 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o358 _journal_page_last o359 _journal_volume 65 _journal_year 2009 _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 113.138 _cell_angle_gamma 90.000 _cell_length_a 10.3088 _cell_length_b 10.2844 _cell_length_c 10.3218 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.8239 _[local]_cod_data_source_file bi2336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DHA_PH in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 79.28 _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 4 -11 0 13.57 15.57 0.77 o 5 -11 0 5.21 5.68 0.52 o 3 -10 0 73.61 65.23 2.02 o 4 -10 0 14.34 11.14 0.81 o 5 -10 0 10.07 7.51 0.47 o 6 -10 0 35.19 33.04 0.71 o 1 -9 0 453.78 457.91 6.12 o 2 -9 0 139.39 141.61 3.27 o 3 -9 0 80.39 74.31 1.84 o 4 -9 0 1.23 1.93 0.37 o 5 -9 0 306.85 281.61 4.67 o 6 -9 0 86.04 91.02 1.52 o 7 -9 0 36.53 36.35 0.73 o 0 -8 0 13.21 17.44 0.69 o 1 -8 0 131.18 128.05 2.02 o 2 -8 0 97.07 95.55 3.00 o 3 -8 0 114.93 113.05 1.54 o 4 -8 0 21.55 22.34 0.70 o 5 -8 0 8.30 7.55 0.35 o 6 -8 0 254.24 231.64 2.41 o 7 -8 0 12.40 9.93 0.40 o 8 -8 0 60.66 55.56 1.20 o 1 -7 0 31.19 34.19 0.76 o 2 -7 0 39.42 38.44 0.82 o 3 -7 0 71.30 66.32 1.06 o 4 -7 0 1.15 1.78 0.20 o 5 -7 0 18.64 14.54 0.35 o 6 -7 0 23.16 24.13 0.53 o 7 -7 0 78.37 73.46 1.02 o 8 -7 0 32.45 32.77 0.75 o 9 -7 0 16.51 16.65 0.56 o 0 -6 0 791.98 847.25 15.05 o 1 -6 0 1358.99 1475.90 18.29 o 2 -6 0 4.12 5.87 0.33 o 3 -6 0 121.51 118.70 1.31 o 4 -6 0 154.99 148.87 1.39 o 5 -6 0 88.60 83.53 0.87 o 6 -6 0 43.69 42.73 0.57 o 7 -6 0 192.60 176.19 1.52 o 8 -6 0 199.98 183.36 1.91 o 9 -6 0 42.81 38.23 0.61 o 10 -6 0 12.55 13.28 0.53 o 1 -5 0 211.11 218.78 3.69 o 2 -5 0 1347.20 1453.04 22.69 o 3 -5 0 59.49 54.85 0.73 o 4 -5 0 350.34 346.12 2.84 o 5 -5 0 307.50 317.96 2.42 o 6 -5 0 139.91 137.95 1.19 o 7 -5 0 434.17 421.98 2.91 o 8 -5 0 522.76 509.26 4.47 o 9 -5 0 22.71 20.87 0.47 o 10 -5 0 42.64 42.86 0.74 o 0 -4 0 2003.90 2053.01 53.15 o 1 -4 0 301.34 309.97 3.83 o 2 -4 0 1293.44 1414.43 18.05 o 3 -4 0 153.74 145.15 1.50 o 4 -4 0 144.70 148.09 1.32 o 5 -4 0 293.33 293.63 2.40 o 6 -4 0 146.85 146.22 1.55 o 7 -4 0 177.96 168.02 1.48 o 8 -4 0 57.44 54.61 0.73 o 9 -4 0 51.39 51.94 0.68 o 10 -4 0 6.49 6.92 0.40 o 1 -3 0 45.24 47.94 1.34 o 2 -3 0 3875.47 3923.68 57.91 o 3 -3 0 2192.07 2280.17 21.86 o 4 -3 0 1516.22 1541.12 10.73 o 5 -3 0 43.81 47.09 0.61 o 6 -3 0 307.75 292.58 2.33 o 7 -3 0 106.44 108.81 1.00 o 8 -3 0 276.02 261.56 2.42 o 9 -3 0 180.34 179.01 1.49 o 10 -3 0 19.15 18.67 0.47 o 11 -3 0 13.93 14.90 0.83 o 0 -2 0 2631.26 2510.38 62.41 o 1 -2 0 4391.49 4212.02 80.76 o 2 -2 0 1348.56 1416.08 21.30 o 3 -2 0 172.03 182.70 1.97 o 4 -2 0 334.39 335.01 2.89 o 5 -2 0 14.95 15.21 0.35 o 6 -2 0 185.74 191.99 1.58 o 7 -2 0 167.66 156.11 1.60 o 8 -2 0 105.11 104.39 1.02 o 9 -2 0 222.27 210.78 1.71 o 10 -2 0 31.54 31.24 0.74 o 11 -2 0 113.14 124.61 2.11 o 1 -1 0 1221.57 1244.10 16.72 o 2 -1 0 2361.35 2427.50 35.68 o 3 -1 0 940.53 942.24 9.66 o 4 -1 0 249.64 246.70 2.45 o 5 -1 0 517.94 574.88 4.57 o 6 -1 0 177.75 181.02 1.76 o 7 -1 0 496.35 502.84 4.59 o 8 -1 0 297.75 289.81 2.23 o 9 -1 0 8.63 7.68 0.34 o 10 -1 0 5.66 6.39 0.35 o 11 -1 0 21.88 23.91 0.71 o 1 0 0 1789.43 1922.12 103.05 o 2 0 0 2346.72 2429.38 36.42 o 3 0 0 873.39 857.54 10.63 o 4 0 0 412.23 393.55 3.70 o 5 0 0 101.95 94.89 1.05 o 6 0 0 31.05 33.55 0.87 o 7 0 0 441.41 446.91 4.58 o 8 0 0 0.78 0.59 0.21 o 9 0 0 5.79 6.09 0.34 o 10 0 0 1.31 2.30 0.29 o 11 0 0 8.41 11.44 0.76 o 1 1 0 1225.70 1239.09 16.75 o 2 1 0 2347.68 2340.12 36.88 o 3 1 0 940.17 968.62 11.90 o 4 1 0 247.75 244.87 2.89 o 5 1 0 523.14 579.24 5.46 o 6 1 0 177.16 181.08 1.94 o 7 1 0 493.09 500.65 6.10 o 8 1 0 296.74 290.62 2.31 o 9 1 0 8.72 7.69 0.35 o 10 1 0 5.66 7.27 0.64 o 11 1 0 21.96 25.53 0.84 o 0 2 0 2634.75 2582.78 38.38 o 1 2 0 4383.00 4309.63 46.58 o 2 2 0 1345.97 1406.10 17.27 o 3 2 0 170.43 179.28 2.62 o 4 2 0 337.85 342.45 3.90 o 5 2 0 15.25 14.76 0.55 o 6 2 0 184.54 188.60 1.84 o 7 2 0 169.08 160.45 1.87 o 8 2 0 105.09 103.90 1.51 o 9 2 0 220.87 214.13 2.06 o 10 2 0 31.71 32.18 0.52 o 11 2 0 113.52 123.17 2.63 o 1 3 0 44.36 45.54 0.78 o 2 3 0 3873.33 3948.94 53.30 o 3 3 0 2183.46 2280.23 24.75 o 4 3 0 1526.55 1547.58 14.17 o 5 3 0 42.82 47.02 0.86 o 6 3 0 309.39 287.69 3.68 o 7 3 0 105.62 108.71 1.33 o 8 3 0 278.73 264.97 2.85 o 9 3 0 180.89 183.45 1.70 o 10 3 0 18.68 18.15 0.53 o 11 3 0 13.78 13.37 0.64 o 0 4 0 1993.66 2070.19 35.73 o 1 4 0 299.77 316.03 3.80 o 2 4 0 1289.09 1446.16 18.80 o 3 4 0 151.25 141.48 2.13 o 4 4 0 142.14 146.16 1.54 o 5 4 0 293.41 294.75 3.83 o 6 4 0 146.17 148.72 2.13 o 7 4 0 177.35 170.42 2.06 o 8 4 0 57.98 55.27 1.13 o 9 4 0 51.65 53.47 0.95 o 10 4 0 6.71 7.25 0.46 o 1 5 0 212.72 230.28 3.10 o 2 5 0 1342.93 1489.21 18.90 o 3 5 0 59.74 55.35 0.84 o 4 5 0 349.80 339.68 2.94 o 5 5 0 309.41 319.68 3.27 o 6 5 0 139.85 139.93 2.66 o 7 5 0 434.53 419.79 3.31 o 8 5 0 522.40 512.07 8.72 o 9 5 0 22.42 20.42 0.56 o 10 5 0 42.01 43.24 0.66 o 0 6 0 785.82 847.40 24.54 o 1 6 0 1353.45 1492.23 46.15 o 2 6 0 4.51 6.31 0.37 o 3 6 0 121.29 118.36 1.64 o 4 6 0 154.79 147.15 2.24 o 5 6 0 88.17 84.66 1.58 o 6 6 0 42.90 41.40 0.67 o 7 6 0 192.87 180.07 1.93 o 8 6 0 200.28 183.53 2.13 o 9 6 0 42.18 39.49 0.93 o 10 6 0 13.13 15.20 0.58 o 1 7 0 31.23 32.94 1.62 o 2 7 0 39.72 40.30 1.34 o 3 7 0 70.59 65.54 1.42 o 4 7 0 0.96 0.64 0.44 o 5 7 0 18.27 14.51 0.43 o 6 7 0 23.81 24.28 0.54 o 7 7 0 77.41 73.41 1.14 o 8 7 0 32.29 33.45 0.67 o 9 7 0 16.36 15.88 0.77 o 0 8 0 14.45 18.86 1.40 o 1 8 0 129.80 130.73 3.93 o 2 8 0 98.49 96.66 3.25 o 3 8 0 115.87 111.01 2.64 o 4 8 0 21.93 22.26 0.52 o 5 8 0 8.13 8.49 0.45 o 6 8 0 255.46 229.71 2.52 o 7 8 0 11.82 10.76 1.10 o 8 8 0 61.15 56.56 1.97 o 1 9 0 453.87 458.75 5.82 o 2 9 0 140.76 142.88 2.38 o 3 9 0 81.28 73.53 1.08 o 4 9 0 1.08 2.27 0.23 o 5 9 0 303.84 282.39 2.92 o 6 9 0 85.49 91.68 1.31 o 7 9 0 37.16 36.26 0.67 o 1 10 0 127.93 117.06 2.05 o 2 10 0 23.65 27.13 0.92 o 3 10 0 74.07 62.28 1.40 o 4 10 0 14.20 11.92 0.76 o 5 10 0 10.07 7.67 0.68 o 6 10 0 35.12 32.74 0.85 o 1 11 0 13.81 12.17 1.16 o 2 11 0 43.79 48.48 1.33 o 3 11 0 74.38 83.32 2.74 o 4 11 0 12.89 14.13 0.89 o 5 11 0 5.01 4.53 0.56 o -5 -11 1 7.17 9.06 0.61 o 2 -11 1 14.45 17.99 0.96 o 4 -11 1 64.98 68.62 1.36 o -7 -10 1 10.18 10.02 0.54 o -6 -10 1 186.61 198.20 3.84 o -5 -10 1 14.80 13.95 1.39 o -4 -10 1 43.90 38.00 1.46 o -3 -10 1 0.08 0.37 0.42 o 2 -10 1 58.32 62.29 1.98 o 3 -10 1 237.67 225.06 5.13 o 4 -10 1 6.28 5.15 0.77 o 5 -10 1 29.44 32.70 0.93 o 6 -10 1 45.78 50.59 1.05 o -8 -9 1 2.42 3.39 0.61 o -7 -9 1 201.72 205.97 2.55 o -6 -9 1 157.18 169.38 2.50 o -5 -9 1 77.60 78.68 2.18 o -4 -9 1 80.57 67.76 1.49 o -3 -9 1 33.43 31.87 1.23 o -2 -9 1 35.07 30.35 0.80 o -1 -9 1 218.42 219.44 3.07 o 0 -9 1 240.65 234.14 3.36 o 1 -9 1 20.76 21.95 0.66 o 2 -9 1 76.09 80.30 1.84 o 3 -9 1 248.36 247.80 4.37 o 4 -9 1 84.08 73.86 1.81 o 5 -9 1 88.40 89.73 1.38 o 6 -9 1 16.96 13.17 0.75 o 7 -9 1 16.71 17.53 0.64 o -9 -8 1 4.14 6.13 0.43 o -8 -8 1 26.06 24.87 0.83 o -7 -8 1 110.99 107.06 1.43 o -6 -8 1 136.28 125.83 1.74 o -5 -8 1 45.98 43.50 0.71 o -4 -8 1 5.05 7.30 0.58 o -3 -8 1 50.22 49.79 1.12 o -2 -8 1 268.83 270.78 3.85 o -1 -8 1 218.79 222.25 2.54 o 0 -8 1 173.33 175.20 3.79 o 1 -8 1 253.00 249.68 3.60 o 2 -8 1 153.90 143.35 2.15 o 3 -8 1 3.86 3.86 0.33 o 4 -8 1 349.29 323.53 3.63 o 5 -8 1 65.30 59.23 0.95 o 6 -8 1 79.13 72.13 1.11 o 7 -8 1 109.15 102.12 2.40 o 8 -8 1 76.48 74.80 2.33 o -9 -7 1 28.78 28.67 0.59 o -8 -7 1 70.24 65.73 1.18 o -7 -7 1 3.26 3.97 0.37 o -6 -7 1 71.85 65.73 0.87 o -5 -7 1 112.37 108.30 1.10 o -4 -7 1 15.86 18.58 0.36 o -3 -7 1 88.69 83.96 2.27 o -2 -7 1 22.85 18.60 0.54 o -1 -7 1 433.53 468.83 4.93 o 0 -7 1 33.60 34.17 0.57 o 1 -7 1 76.92 73.85 2.23 o 2 -7 1 117.04 118.29 1.80 o 3 -7 1 38.00 38.55 0.62 o 4 -7 1 281.46 267.03 4.54 o 5 -7 1 21.61 19.17 0.61 o 6 -7 1 799.96 746.77 5.57 o 7 -7 1 32.83 27.37 0.58 o 8 -7 1 22.84 18.31 0.44 o 9 -7 1 8.91 7.21 0.42 o -10 -6 1 9.81 11.95 0.48 o -9 -6 1 26.82 24.55 0.58 o -8 -6 1 58.61 65.92 1.30 o -7 -6 1 69.12 64.91 0.81 o -6 -6 1 234.90 233.35 2.43 o -5 -6 1 226.07 214.99 1.86 o -4 -6 1 199.13 191.66 2.06 o -3 -6 1 318.97 324.84 3.38 o -2 -6 1 582.44 626.64 8.84 o -1 -6 1 743.94 780.14 7.51 o 0 -6 1 216.08 216.65 2.65 o 1 -6 1 306.51 311.68 3.96 o 2 -6 1 363.40 354.21 4.22 o 3 -6 1 42.72 41.41 1.22 o 4 -6 1 183.93 179.35 1.79 o 5 -6 1 237.72 238.66 2.42 o 6 -6 1 58.04 57.67 0.63 o 7 -6 1 73.16 69.55 1.37 o 8 -6 1 75.97 72.69 1.04 o 9 -6 1 26.63 26.62 0.62 o -10 -5 1 10.02 10.44 0.37 o -9 -5 1 73.65 74.74 0.98 o -8 -5 1 288.60 275.48 2.26 o -7 -5 1 56.04 55.96 0.65 o -6 -5 1 23.29 23.98 0.61 o -5 -5 1 462.32 444.75 3.11 o -4 -5 1 161.05 168.84 1.50 o -3 -5 1 467.61 506.81 4.68 o -2 -5 1 1706.60 1812.71 17.44 o -1 -5 1 1311.97 1411.86 27.54 o 0 -5 1 102.01 127.14 1.85 o 1 -5 1 757.37 798.07 10.84 o 2 -5 1 829.16 909.68 10.91 o 3 -5 1 205.31 236.48 2.49 o 4 -5 1 489.67 482.56 4.05 o 5 -5 1 165.20 162.92 2.16 o 6 -5 1 523.93 487.47 3.54 o 7 -5 1 75.18 67.74 1.08 o 8 -5 1 6.23 5.21 0.38 o 9 -5 1 14.22 13.85 0.35 o -11 -4 1 25.30 28.52 0.87 o -10 -4 1 137.40 137.68 1.64 o -9 -4 1 57.55 56.41 0.75 o -8 -4 1 152.34 149.20 1.17 o -7 -4 1 268.51 264.15 2.10 o -6 -4 1 50.24 48.86 0.59 o -5 -4 1 61.37 60.16 1.03 o -4 -4 1 1380.48 1425.28 10.17 o -3 -4 1 120.74 140.51 1.92 o -2 -4 1 877.98 900.79 10.57 o -1 -4 1 204.70 216.04 3.06 o 0 -4 1 73.16 72.28 1.75 o 1 -4 1 59.96 69.98 1.08 o 2 -4 1 44.13 53.45 0.67 o 3 -4 1 265.95 260.93 3.02 o 4 -4 1 640.89 622.41 5.50 o 5 -4 1 290.28 303.79 2.52 o 6 -4 1 268.38 258.59 2.06 o 7 -4 1 6.37 6.55 0.24 o 8 -4 1 54.39 50.77 2.11 o 9 -4 1 11.30 11.56 0.33 o 10 -4 1 64.67 65.15 0.85 o -11 -3 1 31.18 34.02 1.06 o -10 -3 1 16.94 17.13 0.45 o -9 -3 1 133.91 130.35 1.20 o -8 -3 1 660.67 627.60 4.20 o -7 -3 1 515.11 499.16 3.91 o -6 -3 1 135.57 135.68 1.31 o -5 -3 1 226.66 227.90 1.90 o -4 -3 1 96.16 88.27 0.89 o -3 -3 1 73.10 85.28 1.06 o -2 -3 1 115.12 124.64 1.71 o -1 -3 1 227.53 212.98 3.47 o 0 -3 1 362.54 366.87 5.78 o 1 -3 1 504.11 514.33 8.11 o 2 -3 1 175.39 184.85 1.83 o 3 -3 1 1322.03 1392.29 13.01 o 4 -3 1 1487.67 1571.58 16.89 o 5 -3 1 847.03 861.74 6.58 o 6 -3 1 166.16 168.80 1.73 o 7 -3 1 51.17 53.22 0.92 o 8 -3 1 74.75 73.55 0.96 o 9 -3 1 16.24 17.34 0.38 o 10 -3 1 25.04 27.82 1.89 o -11 -2 1 5.77 6.29 0.31 o -10 -2 1 67.17 65.56 0.98 o -9 -2 1 50.44 47.42 0.77 o -8 -2 1 91.92 89.50 1.09 o -7 -2 1 157.43 160.50 1.52 o -6 -2 1 138.12 129.50 1.24 o -5 -2 1 305.40 312.97 2.54 o -4 -2 1 336.22 325.03 2.72 o -3 -2 1 1353.30 1391.67 16.06 o -2 -2 1 1823.10 1811.39 27.40 o -1 -2 1 449.31 456.28 11.24 o 0 -2 1 697.81 692.54 13.16 o 1 -2 1 1734.17 1830.33 20.57 o 2 -2 1 658.32 673.04 6.90 o 3 -2 1 2205.28 2244.55 25.97 o 4 -2 1 6.00 6.02 0.27 o 5 -2 1 359.74 367.77 2.90 o 6 -2 1 1523.72 1488.50 10.38 o 7 -2 1 208.83 202.84 3.09 o 8 -2 1 23.12 24.67 0.44 o 9 -2 1 189.14 194.11 1.99 o 10 -2 1 8.62 9.50 0.60 o -11 -1 1 23.75 26.20 0.52 o -10 -1 1 46.83 46.05 0.85 o -9 -1 1 100.21 91.84 1.07 o -8 -1 1 10.25 9.18 0.39 o -7 -1 1 113.03 103.87 1.41 o -6 -1 1 161.58 155.96 1.41 o -5 -1 1 619.88 621.00 4.72 o -4 -1 1 189.51 178.43 1.83 o -3 -1 1 247.15 254.53 4.22 o -2 -1 1 5606.85 2698.07 91.03 o -1 -1 1 4336.51 3264.32 299.07 o 0 -1 1 5860.28 5729.87 100.76 o 1 -1 1 3920.56 3921.68 67.64 o 2 -1 1 1892.31 1937.71 34.87 o 3 -1 1 85.39 88.90 1.82 o 4 -1 1 325.19 317.59 2.84 o 5 -1 1 381.35 361.88 2.85 o 6 -1 1 174.91 175.23 1.91 o 7 -1 1 127.47 130.32 1.30 o 8 -1 1 290.40 283.63 2.41 o 9 -1 1 22.19 22.18 0.58 o 10 -1 1 26.12 28.96 0.69 o 11 -1 1 12.86 14.08 0.71 o -11 0 1 1.10 1.38 0.25 o -10 0 1 60.17 61.88 0.78 o -9 0 1 80.65 71.14 1.03 o -8 0 1 0.00 0.20 0.20 o -7 0 1 36.80 28.52 0.77 o -6 0 1 507.09 535.06 6.34 o -5 0 1 5485.24 5723.74 50.52 o -4 0 1 6285.03 6402.96 57.15 o -3 0 1 268.70 249.48 3.30 o -2 0 1 418.01 440.67 6.84 o -1 0 1 301.96 307.72 4.24 o 0 0 1 404.44 392.01 7.72 o 1 0 1 1810.21 1836.24 24.73 o 2 0 1 2937.85 3063.72 36.91 o 3 0 1 121.97 125.13 2.05 o 4 0 1 151.65 154.75 1.50 o 5 0 1 97.23 91.67 1.46 o 6 0 1 254.29 256.68 3.21 o 7 0 1 835.15 851.76 7.21 o 8 0 1 1.20 2.55 0.26 o 9 0 1 4.83 4.25 0.25 o 10 0 1 7.50 6.65 0.60 o 11 0 1 2.56 3.73 0.44 o -11 1 1 24.19 25.89 1.04 o -10 1 1 46.84 45.71 0.71 o -9 1 1 99.42 92.74 0.96 o -8 1 1 10.62 9.26 0.43 o -7 1 1 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