#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203336.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_2203336_Fobs loop_ _publ_author_name 'Mora, Asilo\'e J.' 'Delgado, Gerzon E.' 'Vaughan, Gavin B. M.' 'Martin, Patrick' 'Visbal, Tom\'as' 'Usubillaga, Alfredo' _publ_section_title ; A peracetylated glucosyl ester of kaurenic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o334 _journal_page_last o336 _journal_volume 60 _journal_year 2004 _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 106.578 _cell_angle_gamma 90.000 _cell_length_a 15.3738 _cell_length_b 7.2254 _cell_length_c 15.9661 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8600 _[local]_cod_data_source_file om6204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xsmf in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 33.07 _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 10 0 0 8.45 10.64 1.72 o 11 0 0 0.40 0.00 0.48 o 12 0 0 220.23 225.01 15.24 o 13 0 0 47.31 45.28 7.49 o 14 0 0 25.79 27.45 1.65 o 15 0 0 14.80 14.57 1.38 o 16 0 0 1.15 1.06 0.75 o 17 0 0 13.54 16.52 1.52 o 10 1 0 132.36 121.37 5.89 o 11 1 0 184.19 186.11 2.87 o 12 1 0 73.51 61.06 1.89 o 13 1 0 153.61 170.07 3.62 o 14 1 0 59.47 65.80 2.38 o 15 1 0 0.94 0.77 0.49 o 16 1 0 7.81 8.08 0.57 o 17 1 0 34.03 43.49 1.76 o 9 2 0 6.88 4.50 0.37 o 10 2 0 63.91 52.31 3.21 o 11 2 0 70.08 72.61 1.29 o 12 2 0 43.41 44.32 1.51 o 13 2 0 303.05 340.29 5.13 o 14 2 0 110.95 128.93 5.44 o 15 2 0 14.25 15.69 0.92 o 16 2 0 19.47 22.11 1.46 o 8 3 0 16.51 20.87 0.83 o 9 3 0 33.74 32.64 1.48 o 10 3 0 97.97 88.07 3.93 o 11 3 0 166.52 161.44 3.62 o 12 3 0 9.36 11.17 0.49 o 13 3 0 286.87 285.36 4.33 o 14 3 0 9.76 13.84 0.63 o 15 3 0 12.90 12.04 0.71 o 16 3 0 4.37 3.87 0.64 o 6 4 0 23.56 17.21 0.79 o 7 4 0 77.22 60.04 3.56 o 8 4 0 25.46 18.56 0.56 o 9 4 0 20.17 16.99 1.01 o 10 4 0 162.42 145.44 8.08 o 11 4 0 5.54 6.65 0.48 o 12 4 0 28.05 23.87 1.64 o 13 4 0 36.97 40.91 1.47 o 14 4 0 4.52 5.95 0.61 o 15 4 0 38.00 39.90 4.90 o 3 5 0 300.55 237.97 31.04 o 4 5 0 72.39 118.66 2.23 o 5 5 0 10.02 8.69 0.38 o 6 5 0 79.77 82.95 2.44 o 7 5 0 39.11 35.97 2.13 o 8 5 0 150.41 156.52 15.97 o 9 5 0 106.51 104.66 9.56 o 10 5 0 133.76 122.77 8.18 o 11 5 0 11.52 10.65 0.90 o 12 5 0 0.14 0.73 0.53 o 13 5 0 48.93 55.65 5.18 o 4 6 0 23.27 19.75 3.16 o 5 6 0 106.50 122.30 4.55 o 6 6 0 15.62 12.85 3.00 o 7 6 0 13.53 12.75 0.98 o 8 6 0 36.67 32.62 2.61 o 9 6 0 45.47 41.70 2.47 o 10 6 0 110.30 108.68 8.60 o 11 6 0 15.70 16.66 1.32 o 3 7 0 13.71 13.39 0.86 o 4 7 0 34.82 35.58 7.62 o 5 7 0 3.96 2.86 0.36 o 6 7 0 26.93 23.64 4.31 o 7 7 0 21.63 16.80 6.29 o 8 7 0 1.42 2.07 0.52 o 9 7 0 9.72 13.97 2.09 o 4 8 0 34.61 46.81 1.52 o 5 8 0 12.39 18.74 1.23 o -17 0 1 17.78 18.72 1.65 o -16 0 1 46.47 47.89 2.52 o -15 0 1 0.12 1.17 0.68 o -14 0 1 40.34 38.99 1.21 o -13 0 1 24.25 26.81 1.48 o -12 0 1 51.92 48.05 3.18 o -11 0 1 10.69 9.85 1.25 o 10 0 1 168.83 179.01 14.83 o 11 0 1 7.23 8.93 0.84 o 12 0 1 55.89 54.21 1.33 o 13 0 1 105.39 138.63 12.21 o 14 0 1 66.05 80.83 2.45 o 15 0 1 7.67 6.72 0.76 o 16 0 1 24.57 25.72 1.35 o -17 1 1 25.22 28.57 1.38 o -16 1 1 11.20 11.21 0.76 o -15 1 1 0.58 0.11 0.48 o -14 1 1 250.36 287.14 8.31 o -13 1 1 168.36 191.70 13.07 o -12 1 1 58.33 53.05 1.40 o -11 1 1 116.74 119.98 6.58 o -10 1 1 41.63 49.04 2.34 o 10 1 1 213.60 248.45 10.86 o 11 1 1 141.42 145.86 3.79 o 12 1 1 182.88 192.08 3.64 o 13 1 1 36.76 37.42 1.07 o 14 1 1 46.93 48.67 1.60 o 15 1 1 17.02 20.98 0.74 o 16 1 1 0.79 1.62 0.56 o -16 2 1 12.82 12.04 1.00 o -15 2 1 39.52 43.52 1.47 o -14 2 1 302.31 317.40 12.30 o -13 2 1 164.37 179.53 5.52 o -12 2 1 379.92 411.70 15.24 o -11 2 1 242.33 262.72 12.95 o -10 2 1 49.72 56.07 1.38 o 9 2 1 115.72 117.09 6.07 o 10 2 1 340.30 286.56 15.04 o 11 2 1 185.90 205.22 6.51 o 12 2 1 274.30 257.00 5.57 o 13 2 1 145.59 165.79 2.61 o 14 2 1 235.39 264.74 5.38 o 15 2 1 2.92 1.70 0.41 o 16 2 1 19.13 21.76 1.66 o -16 3 1 39.98 41.70 1.51 o -15 3 1 31.70 38.77 1.28 o -14 3 1 33.84 36.58 3.35 o -13 3 1 49.35 37.98 1.12 o -12 3 1 208.06 219.08 8.82 o -11 3 1 5.80 5.72 0.43 o -10 3 1 2.13 0.87 0.37 o -9 3 1 124.97 116.96 6.76 o -8 3 1 17.01 16.14 1.22 o 8 3 1 64.08 52.89 2.87 o 9 3 1 20.39 17.69 1.01 o 10 3 1 9.65 6.03 0.45 o 11 3 1 29.61 28.37 1.39 o 12 3 1 107.64 108.88 3.50 o 13 3 1 40.19 45.48 2.18 o 14 3 1 2.73 3.36 0.51 o 15 3 1 4.41 4.40 0.55 o -15 4 1 40.41 38.06 3.10 o -14 4 1 18.10 17.01 0.66 o -13 4 1 89.03 88.02 2.05 o -12 4 1 6.49 4.59 0.48 o -11 4 1 127.03 131.47 5.25 o -10 4 1 210.89 207.36 5.66 o -9 4 1 233.01 224.67 7.27 o -8 4 1 3.37 5.79 0.39 o -7 4 1 233.06 203.39 4.68 o -6 4 1 195.04 152.88 6.55 o 6 4 1 37.62 36.50 1.76 o 7 4 1 40.09 42.27 4.05 o 8 4 1 76.46 69.46 3.15 o 9 4 1 23.53 22.90 1.20 o 10 4 1 18.86 16.18 0.55 o 11 4 1 64.31 62.69 5.53 o 12 4 1 326.84 321.86 10.28 o 13 4 1 0.78 0.76 0.58 o 14 4 1 89.08 96.21 1.39 o -14 5 1 14.61 17.55 1.15 o -13 5 1 13.33 11.76 0.60 o -12 5 1 46.66 41.99 3.00 o -11 5 1 50.85 54.65 3.75 o -10 5 1 6.33 5.65 0.46 o -9 5 1 34.79 32.37 1.59 o -8 5 1 77.72 76.96 4.68 o -7 5 1 30.23 33.51 0.85 o -6 5 1 30.78 26.65 1.66 o -5 5 1 142.54 133.93 5.60 o -4 5 1 172.72 164.68 9.77 o -3 5 1 59.24 56.45 1.12 o 2 5 1 194.50 181.35 11.66 o 3 5 1 19.80 24.20 0.58 o 4 5 1 50.43 46.33 15.07 o 5 5 1 20.68 19.10 1.60 o 6 5 1 62.72 63.91 3.15 o 7 5 1 71.02 75.30 5.64 o 8 5 1 23.59 22.60 1.33 o 9 5 1 108.38 108.73 9.65 o 10 5 1 2.71 2.98 0.47 o 11 5 1 64.09 58.95 3.51 o 12 5 1 29.57 30.45 2.35 o 13 5 1 62.18 63.62 3.86 o -12 6 1 12.77 14.26 1.60 o -11 6 1 0.07 0.16 0.48 o -10 6 1 52.75 51.45 4.17 o -9 6 1 18.94 18.17 1.96 o -8 6 1 16.07 13.08 0.59 o -7 6 1 27.25 26.50 2.15 o -6 6 1 29.25 35.65 9.15 o -5 6 1 129.67 165.97 7.12 o -4 6 1 164.90 170.50 4.19 o 3 6 1 88.83 95.04 1.80 o 4 6 1 70.04 67.07 11.92 o 5 6 1 70.50 76.73 4.43 o 6 6 1 116.12 121.31 10.57 o 7 6 1 94.74 97.06 8.07 o 8 6 1 61.52 59.33 4.55 o 9 6 1 52.13 53.99 2.47 o 10 6 1 33.04 31.54 2.32 o 11 6 1 7.75 7.07 0.56 o -9 7 1 28.36 27.67 3.22 o -8 7 1 16.57 17.09 4.83 o -7 7 1 40.17 38.81 9.45 o -6 7 1 6.82 5.40 2.01 o -5 7 1 4.44 5.63 0.76 o -4 7 1 131.31 152.36 4.03 o 4 7 1 35.64 45.04 1.61 o 5 7 1 2.03 2.42 0.41 o 6 7 1 0.51 0.56 0.42 o 7 7 1 14.83 16.41 2.90 o 8 7 1 2.18 2.42 0.38 o 9 7 1 50.44 48.83 5.57 o -4 8 1 23.22 22.86 1.04 o 4 8 1 65.20 107.48 3.11 o -17 0 2 3.88 2.11 0.77 o -16 0 2 26.26 28.81 3.34 o -15 0 2 3.43 1.33 0.83 o -14 0 2 0.63 1.76 0.90 o -13 0 2 173.59 167.43 15.87 o -12 0 2 234.73 207.84 12.37 o -11 0 2 68.65 61.76 5.92 o 10 0 2 136.07 162.46 6.85 o 11 0 2 174.66 170.28 16.11 o 12 0 2 56.51 78.02 4.32 o 13 0 2 135.98 157.01 5.40 o 14 0 2 169.87 201.40 3.88 o 15 0 2 10.30 13.50 0.82 o 16 0 2 12.31 13.96 1.35 o -17 1 2 15.41 15.67 0.81 o -16 1 2 14.72 17.03 0.64 o -15 1 2 42.24 36.22 1.20 o -14 1 2 88.43 92.85 4.29 o -13 1 2 19.18 22.33 1.14 o -12 1 2 47.49 43.86 3.01 o -11 1 2 150.50 139.45 3.77 o -10 1 2 27.79 27.90 1.81 o 9 1 2 174.97 232.12 13.29 o 10 1 2 168.22 196.48 20.25 o 11 1 2 378.83 429.69 14.69 o 12 1 2 187.82 209.59 3.95 o 13 1 2 118.16 122.72 2.39 o 14 1 2 9.36 9.99 0.54 o 15 1 2 18.47 18.73 0.71 o 16 1 2 12.21 13.85 0.79 o -17 2 2 47.25 49.40 4.16 o -16 2 2 9.59 8.28 0.64 o -15 2 2 106.03 112.75 4.90 o -14 2 2 1.75 1.01 0.44 o -13 2 2 187.06 178.25 9.21 o -12 2 2 189.80 170.42 6.31 o -11 2 2 32.22 25.62 1.15 o -10 2 2 31.79 22.17 0.83 o 9 2 2 73.23 69.79 2.48 o 10 2 2 50.99 53.54 2.10 o 11 2 2 584.18 612.87 14.84 o 12 2 2 213.86 236.82 6.85 o 13 2 2 52.86 60.76 2.31 o 14 2 2 51.60 50.99 2.49 o 15 2 2 4.89 6.04 0.63 o -16 3 2 41.48 40.75 1.92 o -15 3 2 40.15 39.38 1.30 o -14 3 2 48.56 44.06 0.88 o -13 3 2 11.98 12.55 0.52 o -12 3 2 109.74 91.60 1.55 o -11 3 2 76.29 73.52 1.98 o -10 3 2 38.45 30.86 1.43 o -9 3 2 287.55 263.15 9.68 o 7 3 2 422.27 332.66 13.20 o 8 3 2 484.61 423.51 36.38 o 9 3 2 306.11 333.49 6.08 o 10 3 2 13.84 12.08 0.49 o 11 3 2 112.46 113.76 4.54 o 12 3 2 186.26 209.73 3.66 o 13 3 2 30.60 29.69 1.11 o 14 3 2 24.43 21.18 1.27 o 15 3 2 60.46 69.70 3.21 o -15 4 2 12.84 15.33 0.74 o -14 4 2 1.71 1.59 0.49 o -13 4 2 106.92 112.32 1.86 o -12 4 2 240.73 220.47 6.78 o -11 4 2 208.53 225.30 11.00 o -10 4 2 217.97 212.00 3.21 o -9 4 2 76.45 68.18 0.91 o -8 4 2 2.59 2.08 0.30 o -7 4 2 46.80 39.49 1.52 o -6 4 2 9.55 6.32 0.36 o 5 4 2 139.28 117.32 8.74 o 6 4 2 50.92 46.97 0.75 o 7 4 2 11.93 15.27 1.15 o 8 4 2 6.76 4.80 0.41 o 9 4 2 74.11 58.17 3.25 o 10 4 2 24.90 21.26 1.44 o 11 4 2 26.08 23.84 0.89 o 12 4 2 86.02 87.02 1.58 o 13 4 2 65.00 65.38 3.13 o 14 4 2 27.60 31.19 3.62 o -14 5 2 6.21 6.19 0.71 o -13 5 2 36.77 27.93 2.29 o -12 5 2 1.22 0.88 0.48 o -11 5 2 115.60 114.38 6.17 o -10 5 2 141.30 146.86 7.65 o -9 5 2 64.40 62.73 1.74 o -8 5 2 47.94 55.94 3.06 o -7 5 2 65.63 73.73 2.78 o -6 5 2 202.22 191.01 3.95 o -5 5 2 44.73 41.08 0.87 o -4 5 2 224.57 181.67 25.08 o -3 5 2 349.57 326.60 43.18 o 2 5 2 45.87 48.53 5.57 o 3 5 2 82.60 78.49 10.36 o 4 5 2 4.55 2.51 0.33 o 5 5 2 62.73 55.89 4.42 o 6 5 2 15.05 18.52 2.05 o 7 5 2 25.54 27.54 1.74 o 8 5 2 121.66 105.91 6.88 o 9 5 2 14.63 16.63 1.07 o 10 5 2 264.52 303.12 18.77 o 11 5 2 82.91 90.51 3.77 o 12 5 2 14.71 12.98 0.94 o 13 5 2 27.42 31.13 3.76 o -12 6 2 3.23 5.21 0.53 o -11 6 2 54.63 65.64 8.50 o -10 6 2 44.42 42.63 5.05 o -9 6 2 13.28 13.39 0.63 o -8 6 2 66.51 60.37 8.77 o -7 6 2 50.71 47.28 5.82 o -6 6 2 54.52 60.57 14.87 o -5 6 2 43.92 39.24 12.28 o -4 6 2 307.34 287.72 69.02 o 3 6 2 94.50 88.85 5.06 o 4 6 2 5.63 5.51 0.46 o 5 6 2 35.79 37.53 7.76 o 6 6 2 22.26 20.41 2.97 o 7 6 2 17.45 19.11 1.72 o 8 6 2 139.81 151.34 10.36 o 9 6 2 60.67 58.96 3.80 o 10 6 2 5.56 6.94 0.48 o 11 6 2 23.90 22.72 2.38 o -9 7 2 2.28 2.96 0.47 o -8 7 2 17.53 12.63 2.27 o -7 7 2 48.22 54.57 13.34 o -6 7 2 15.97 14.79 2.97 o -5 7 2 62.26 58.03 13.88 o 4 7 2 3.29 2.33 0.56 o 5 7 2 55.21 78.75 2.80 o 6 7 2 23.73 26.87 3.35 o 7 7 2 53.08 50.84 7.46 o 8 7 2 29.67 32.96 3.02 o 4 8 2 9.30 15.07 1.15 o -17 0 3 10.36 11.75 1.71 o -16 0 3 0.94 1.05 0.74 o -15 0 3 30.84 28.25 1.50 o -14 0 3 1.33 0.00 0.67 o -13 0 3 17.75 15.94 2.09 o -12 0 3 46.11 42.88 1.50 o -11 0 3 0.04 0.00 0.57 o 9 0 3 151.55 138.56 7.25 o 10 0 3 4.81 5.95 0.81 o 11 0 3 1.23 0.00 0.66 o 12 0 3 31.30 29.72 1.80 o 13 0 3 97.58 100.02 3.64 o 14 0 3 17.10 17.20 1.76 o 15 0 3 16.52 21.04 2.93 o 16 0 3 0.94 0.76 0.75 o -17 1 3 4.78 5.30 0.59 o -16 1 3 1.66 1.46 0.48 o -15 1 3 10.01 6.48 0.61 o -14 1 3 92.92 86.18 5.63 o -13 1 3 41.87 35.23 1.63 o -12 1 3 48.44 52.84 1.52 o -11 1 3 142.30 130.19 3.89 o 9 1 3 352.20 397.10 20.89 o 10 1 3 140.73 148.03 2.72 o 11 1 3 729.69 818.31 27.94 o 12 1 3 1.47 1.47 0.45 o 13 1 3 152.95 180.04 4.09 o 14 1 3 28.67 31.28 1.70 o 15 1 3 14.03 18.62 1.64 o -17 2 3 30.65 28.38 3.57 o -16 2 3 10.16 10.07 0.71 o -15 2 3 4.26 3.23 0.76 o -14 2 3 20.87 19.21 0.82 o -13 2 3 140.70 132.84 3.00 o -12 2 3 20.37 25.64 1.25 o -11 2 3 75.31 64.72 2.97 o -10 2 3 13.68 11.83 0.57 o 8 2 3 391.74 408.51 10.62 o 9 2 3 87.66 100.95 14.30 o 10 2 3 163.39 140.20 5.70 o 11 2 3 177.99 154.71 11.95 o 12 2 3 151.89 167.40 4.41 o 13 2 3 39.45 34.82 3.21 o 14 2 3 17.01 18.78 1.48 o 15 2 3 14.51 12.52 1.69 o -16 3 3 46.51 52.55 2.77 o -15 3 3 15.12 17.31 1.15 o -14 3 3 57.14 54.51 1.54 o -13 3 3 54.72 49.05 2.82 o -12 3 3 77.58 65.79 2.32 o -11 3 3 112.35 98.04 2.40 o -10 3 3 44.34 41.01 1.25 o -9 3 3 146.15 126.21 3.17 o -8 3 3 345.83 321.85 10.18 o 7 3 3 37.65 46.59 1.88 o 8 3 3 43.51 34.42 2.18 o 9 3 3 15.35 13.06 1.16 o 10 3 3 53.20 39.52 1.82 o 11 3 3 95.43 96.09 2.99 o 12 3 3 68.93 57.12 3.23 o 13 3 3 64.23 65.57 4.70 o 14 3 3 68.93 73.09 4.55 o -15 4 3 30.59 30.34 0.78 o -14 4 3 5.88 6.35 0.55 o -13 4 3 8.51 6.17 0.43 o -12 4 3 106.65 101.83 2.13 o -11 4 3 274.68 268.14 6.66 o -10 4 3 64.84 58.59 2.60 o -9 4 3 406.88 369.41 5.46 o -8 4 3 142.24 121.52 3.39 o -7 4 3 361.69 329.95 21.00 o -6 4 3 62.34 72.78 3.01 o 4 4 3 59.07 57.44 5.26 o 5 4 3 88.10 71.78 3.89 o 6 4 3 175.91 161.87 11.06 o 7 4 3 63.12 60.16 2.61 o 8 4 3 170.72 185.13 15.29 o 9 4 3 30.89 28.28 1.72 o 10 4 3 9.74 10.00 0.69 o 11 4 3 47.01 41.50 2.78 o 12 4 3 74.24 71.46 2.25 o 13 4 3 13.35 11.53 0.98 o -14 5 3 10.74 10.42 1.03 o -13 5 3 37.19 42.66 1.81 o -12 5 3 49.78 56.87 1.20 o -11 5 3 49.23 45.94 3.44 o -10 5 3 3.75 2.86 0.44 o -9 5 3 82.50 88.61 1.78 o -8 5 3 116.76 100.51 7.96 o -7 5 3 51.16 57.85 1.29 o -6 5 3 417.91 381.28 9.75 o -5 5 3 129.82 132.16 10.46 o -4 5 3 255.84 231.17 16.43 o -3 5 3 148.92 149.42 16.66 o -2 5 3 204.25 170.55 4.44 o 0 5 3 119.59 117.13 3.83 o 1 5 3 290.28 306.95 5.59 o 2 5 3 7.83 11.10 1.43 o 3 5 3 25.72 28.34 1.79 o 4 5 3 100.99 74.79 5.87 o 5 5 3 72.05 52.97 4.45 o 6 5 3 32.54 27.65 1.46 o 7 5 3 238.57 258.44 15.79 o 8 5 3 186.55 171.73 7.61 o 9 5 3 116.17 110.01 7.74 o 10 5 3 162.80 182.23 2.48 o 11 5 3 197.21 214.09 10.45 o 12 5 3 5.05 5.00 0.60 o -12 6 3 4.39 3.76 0.50 o -11 6 3 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