#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180766 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/87/2008733.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_2008733_Fobs loop_ _publ_author_name 'Andrade, L. C. R.' 'Paix\~ao, J. A.' 'de Almeida, M. J.' 'Tavares da Silva, E. J.' 'S\'a e Melo, M. L.' 'Campos Neves, A. S.' _publ_section_title ; 17-Oxo-17a-oxa-17a-homo-5\a-androstan-3\a,4\b-diyl diacetate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1186 _journal_page_last 1188 _journal_volume 55 _journal_year 1999 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.7520 _cell_length_b 23.9190 _cell_length_c 12.5050 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file sk1276sup2.hkl _cod_data_source_block and19a #BEGIN Tags that were not found in dictionaries: _shelx_title ' and19a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.45 _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+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 169293.30 196219.59 693.21 o 4 0 0 49216.01 49448.27 311.35 o 6 0 0 1376.02 1266.39 18.96 o 8 0 0 482.31 476.98 17.80 o 10 0 0 438.70 512.95 52.13 o 12 0 0 77.23 -118.11 124.01 o 14 0 0 146.88 158.17 25.42 o 16 0 0 1.38 -203.09 203.09 o 3 1 0 3843.46 3514.30 59.72 o 5 1 0 19.59 58.26 60.84 o 7 1 0 1984.95 2062.46 24.08 o 9 1 0 858.43 972.83 22.89 o 11 1 0 30.47 5.39 88.96 o 13 1 0 0.67 -8.62 98.74 o 15 1 0 0.02 -22.54 107.82 o 17 1 0 1.37 -66.73 163.55 o 0 2 0 2219.94 1854.75 18.15 o 4 2 0 128.20 206.19 34.15 o 6 2 0 1119.76 1111.82 17.81 o 8 2 0 7478.64 7967.16 57.44 o 10 2 0 8.18 -51.12 80.03 o 12 2 0 1096.64 1092.23 29.16 o 14 2 0 18.64 34.33 82.67 o 16 2 0 5.84 -24.66 39.54 o 1 3 0 1172.62 1005.91 14.42 o 3 3 0 291.41 304.81 28.77 o 5 3 0 19241.75 19414.33 152.11 o 7 3 0 6575.64 6723.06 47.21 o 9 3 0 73.61 84.68 24.41 o 11 3 0 268.81 277.95 35.95 o 13 3 0 319.86 291.91 30.56 o 15 3 0 33.13 83.24 103.84 o 17 3 0 13.27 -58.28 119.14 o 0 4 0 3713.33 3861.31 26.82 o 2 4 0 14863.62 14044.87 165.84 o 4 4 0 9072.64 8633.40 62.89 o 6 4 0 8605.78 8803.92 61.45 o 8 4 0 1058.88 1022.82 35.97 o 10 4 0 263.07 264.34 20.34 o 12 4 0 176.82 241.08 50.33 o 14 4 0 285.15 28.91 123.27 o 16 4 0 23.75 -3.37 48.53 o 1 5 0 4332.72 3828.50 47.07 o 3 5 0 8379.54 8261.86 76.29 o 5 5 0 1.79 7.11 60.84 o 7 5 0 4350.12 4738.41 34.35 o 9 5 0 1043.71 1007.31 107.90 o 11 5 0 87.79 -30.72 97.64 o 13 5 0 19.22 60.92 99.03 o 15 5 0 0.86 -34.97 34.97 o 17 5 0 19.74 -3.27 68.30 o 0 6 0 4703.42 4460.97 30.71 o 2 6 0 739.86 732.40 15.26 o 4 6 0 6631.07 6143.04 63.32 o 6 6 0 1438.90 1461.92 32.39 o 8 6 0 220.93 181.57 17.79 o 10 6 0 0.12 13.18 27.84 o 12 6 0 287.35 182.68 34.93 o 14 6 0 222.31 186.18 38.25 o 16 6 0 5.92 -35.40 125.64 o 1 7 0 2314.77 2406.21 20.39 o 3 7 0 1237.36 1099.57 17.81 o 5 7 0 2104.12 2163.38 48.61 o 7 7 0 1604.01 1606.85 25.44 o 9 7 0 834.37 886.64 25.43 o 11 7 0 243.59 255.60 23.37 o 13 7 0 9.42 -48.27 97.83 o 15 7 0 0.19 -46.36 112.06 o 0 8 0 9.76 24.24 59.69 o 2 8 0 1547.90 1528.41 20.37 o 4 8 0 11.86 -8.99 64.70 o 6 8 0 2306.13 2155.64 41.40 o 8 8 0 193.46 79.09 81.34 o 10 8 0 20.00 -40.62 92.54 o 12 8 0 89.25 26.64 46.73 o 14 8 0 138.00 125.34 34.97 o 16 8 0 17.80 12.71 123.10 o 1 9 0 74.96 93.60 15.25 o 3 9 0 1598.80 1667.07 28.80 o 5 9 0 121.27 42.09 69.87 o 7 9 0 108.81 63.35 24.50 o 9 9 0 9.61 -7.53 27.99 o 11 9 0 0.06 -50.07 158.16 o 13 9 0 75.00 41.04 46.73 o 15 9 0 58.84 120.40 100.37 o 0 10 0 2401.63 2251.55 66.64 o 2 10 0 210.50 187.26 19.77 o 4 10 0 2948.16 2746.98 28.02 o 6 10 0 215.39 159.98 91.67 o 8 10 0 841.23 949.76 24.06 o 10 10 0 4.37 29.06 89.99 o 12 10 0 86.05 -18.28 117.68 o 14 10 0 0.20 6.44 44.93 o 16 10 0 15.18 -55.59 181.52 o 3 11 0 869.75 901.81 26.98 o 5 11 0 5.64 -39.75 102.44 o 7 11 0 50.40 78.44 24.54 o 9 11 0 0.38 -23.44 87.44 o 11 11 0 4.97 -16.28 31.63 o 13 11 0 7.25 -48.99 131.20 o 15 11 0 2.57 47.84 50.32 o 0 12 0 3204.56 3027.14 39.63 o 2 12 0 24.10 62.16 23.36 o 4 12 0 902.93 780.49 20.35 o 6 12 0 898.48 935.08 22.89 o 8 12 0 24.10 14.81 84.44 o 10 12 0 81.07 93.46 99.13 o 12 12 0 3.67 -105.27 105.27 o 14 12 0 101.10 -49.45 116.57 o 1 13 0 46.72 8.99 48.53 o 3 13 0 287.09 283.61 19.77 o 5 13 0 105.98 38.50 24.55 o 7 13 0 61.87 28.76 20.33 o 9 13 0 618.16 507.00 25.42 o 11 13 0 13.36 2.78 34.15 o 13 13 0 4.29 -5.85 34.92 o 15 13 0 0.91 -75.48 75.48 o 0 14 0 4533.06 4742.50 35.69 o 2 14 0 900.60 897.34 22.89 o 4 14 0 515.24 539.27 30.56 o 6 14 0 183.05 216.23 20.34 o 8 14 0 9.34 58.68 93.12 o 10 14 0 204.62 239.19 35.95 o 12 14 0 200.77 168.94 77.29 o 14 14 0 0.02 -62.65 133.42 o 1 15 0 1055.35 1040.29 52.15 o 3 15 0 76.77 73.69 24.67 o 5 15 0 220.69 203.16 82.68 o 7 15 0 1242.89 1199.50 27.98 o 9 15 0 1152.97 1125.95 75.52 o 11 15 0 298.19 305.57 27.96 o 13 15 0 211.34 4.89 136.63 o 0 16 0 1131.53 1014.30 25.43 o 2 16 0 305.47 307.64 20.34 o 4 16 0 446.12 417.51 30.56 o 6 16 0 0.27 -91.08 91.08 o 8 16 0 238.47 215.85 34.15 o 10 16 0 95.00 115.30 25.42 o 12 16 0 18.91 -77.56 105.27 o 14 16 0 8.86 -77.91 120.55 o 1 17 0 154.64 84.33 93.95 o 3 17 0 1837.85 1719.92 30.53 o 5 17 0 3063.02 2993.38 38.18 o 7 17 0 172.29 196.69 124.02 o 9 17 0 348.41 388.30 27.96 o 11 17 0 16.92 -17.97 154.56 o 13 17 0 0.55 -107.53 117.44 o 0 18 0 62.85 44.88 93.63 o 2 18 0 587.87 595.11 25.42 o 4 18 0 1098.25 1103.14 30.57 o 6 18 0 294.41 236.66 26.60 o 8 18 0 126.12 63.57 120.72 o 10 18 0 52.00 -20.96 75.49 o 12 18 0 1.02 -5.39 145.58 o 1 19 0 484.69 499.83 30.56 o 3 19 0 296.82 279.26 34.15 o 5 19 0 1.82 -43.13 43.13 o 7 19 0 91.53 90.61 35.01 o 9 19 0 283.91 298.69 86.28 o 11 19 0 171.17 156.54 38.72 o 13 19 0 31.20 -149.96 149.96 o 0 20 0 4.77 -150.97 150.97 o 2 20 0 237.79 235.61 48.53 o 4 20 0 393.14 388.27 27.96 o 6 20 0 518.33 492.16 39.55 o 8 20 0 136.10 107.10 73.69 o 10 20 0 45.86 74.06 121.69 o 12 20 0 0.84 -135.82 135.82 o 1 21 0 100.03 99.21 34.87 o 3 21 0 26.00 16.73 80.88 o 5 21 0 39.31 -35.86 113.09 o 7 21 0 2.54 66.66 35.09 o 9 21 0 26.27 -15.64 115.46 o 11 21 0 10.82 115.67 130.17 o 0 22 0 142.39 29.73 108.01 o 2 22 0 392.63 400.64 27.96 o 4 22 0 1573.60 1562.32 36.81 o 6 22 0 15.77 51.09 94.07 o 8 22 0 12.28 -120.71 120.71 o 10 22 0 9.24 41.30 118.73 o 1 23 0 125.59 132.84 113.09 o 3 23 0 221.37 230.97 27.96 o 5 23 0 52.83 12.49 122.22 o 7 23 0 41.56 111.71 115.63 o 9 23 0 0.69 7.94 109.20 o 0 24 0 81.21 72.74 34.92 o 2 24 0 68.03 -9.57 104.91 o 4 24 0 63.65 60.13 130.73 o 6 24 0 225.24 277.96 52.12 o 8 24 0 65.61 101.35 124.23 o 1 25 0 23.03 -121.92 121.92 o 3 25 0 0.01 -90.42 121.92 o 5 25 0 0.00 -123.84 123.84 o 7 25 0 1.28 -133.56 133.56 o 0 26 0 234.25 337.80 116.83 o 2 26 0 84.87 105.94 115.13 o 4 26 0 0.39 -126.83 126.83 o 6 26 0 0.87 -78.02 129.55 o 1 27 0 6.36 -131.51 131.51 o 3 27 0 18.61 112.80 113.08 o 5 27 0 108.63 23.38 123.10 o 0 28 0 12.52 81.58 29.15 o 2 28 0 6.75 -32.49 126.78 o 2 0 1 11851.90 11476.64 131.68 o 4 0 1 8803.39 8066.48 41.28 o 6 0 1 111.70 18.33 25.32 o 8 0 1 275.76 175.80 62.79 o 10 0 1 116.49 93.58 52.96 o 12 0 1 113.48 -72.26 73.13 o 14 0 1 19.57 -18.03 96.50 o 16 0 1 69.26 23.77 36.16 o -17 1 1 4.31 -4.24 112.57 o -15 1 1 75.53 -25.08 110.54 o -13 1 1 104.49 134.85 28.76 o -11 1 1 257.96 86.28 154.58 o -9 1 1 584.43 596.92 20.34 o -7 1 1 1711.61 1635.97 22.91 o -5 1 1 903.82 892.52 17.81 o -3 1 1 10507.71 10205.24 137.14 o -1 1 1 9444.86 9012.30 88.90 o 1 1 1 9444.39 8808.56 88.90 o 3 1 1 10516.11 10170.67 71.08 o 5 1 1 904.89 914.79 28.78 o 7 1 1 1711.64 1664.67 22.91 o 9 1 1 585.95 590.06 20.34 o 11 1 1 257.39 -80.48 101.59 o 13 1 1 104.87 110.02 111.43 o 15 1 1 75.56 17.25 114.29 o 17 1 1 4.30 30.55 124.01 o -16 2 1 3.17 -70.30 149.17 o -14 2 1 323.74 307.46 27.96 o -12 2 1 241.46 255.75 106.05 o -10 2 1 279.60 286.92 28.76 o -8 2 1 331.45 331.12 17.80 o -6 2 1 2661.95 2675.14 68.46 o -4 2 1 13246.74 13162.15 91.70 o -2 2 1 14974.89 14680.26 99.55 o 0 2 1 2816.76 2934.26 25.39 o 2 2 1 14958.87 14277.67 159.30 o 4 2 1 13238.54 13048.61 90.43 o 6 2 1 2666.13 2717.41 24.10 o 8 2 1 331.49 312.83 17.80 o 10 2 1 280.34 287.72 23.37 o 12 2 1 241.28 90.52 105.29 o 14 2 1 323.28 -14.09 125.81 o 16 2 1 3.20 -3.59 96.65 o -17 3 1 25.70 70.67 38.25 o -15 3 1 115.52 203.07 77.29 o -13 3 1 531.30 539.32 27.97 o -11 3 1 352.67 313.81 22.88 o -9 3 1 525.88 594.35 25.17 o -7 3 1 4258.96 4677.08 33.15 o -5 3 1 8900.32 8638.43 148.69 o -3 3 1 2678.93 2558.59 20.41 o -1 3 1 219.32 229.36 25.17 o 1 3 1 219.72 226.57 10.17 o 3 3 1 2680.30 2607.71 34.28 o 5 3 1 8900.14 8701.02 83.41 o 7 3 1 4255.37 4661.91 37.86 o 9 3 1 524.55 586.04 55.73 o 11 3 1 352.67 385.89 22.88 o 13 3 1 531.85 492.98 27.97 o 15 3 1 115.44 92.07 55.72 o 17 3 1 25.71 107.09 116.84 o -16 4 1 14.10 -7.26 59.31 o -14 4 1 87.93 30.28 154.57 o -12 4 1 230.69 264.82 25.42 o -10 4 1 590.76 582.71 34.16 o -8 4 1 7337.50 7562.55 54.87 o -6 4 1 8571.71 9276.83 79.65 o -4 4 1 12735.41 12980.91 92.71 o -2 4 1 19497.32 18289.35 124.46 o 0 4 1 5854.92 5425.61 35.11 o 2 4 1 19497.97 18649.91 235.33 o 4 4 1 12739.97 12917.99 90.24 o 6 4 1 8573.85 9213.67 108.61 o 8 4 1 7337.89 7479.36 88.49 o 10 4 1 590.80 585.23 23.37 o 12 4 1 230.40 260.05 24.05 o 14 4 1 88.23 28.76 105.28 o 16 4 1 14.08 -61.11 111.83 o -17 5 1 3.18 -115.90 130.44 o -15 5 1 170.08 135.02 27.96 o -13 5 1 282.88 231.96 35.95 o -11 5 1 41.75 34.55 78.67 o -9 5 1 2128.53 2090.17 44.99 o -7 5 1 367.30 343.37 17.80 o -5 5 1 2531.45 2668.19 27.02 o -3 5 1 14274.74 13335.91 94.36 o -1 5 1 19321.75 18421.03 218.48 o 1 5 1 19332.63 18190.38 126.98 o 3 5 1 14276.87 13469.05 279.77 o 5 5 1 2530.31 2631.95 22.93 o 7 5 1 366.30 383.13 17.80 o 9 5 1 2126.62 2190.30 30.54 o 11 5 1 42.04 -14.06 39.54 o 13 5 1 282.77 280.19 37.75 o 15 5 1 170.08 160.17 39.54 o 17 5 1 3.18 -34.71 41.74 o -16 6 1 14.71 62.62 38.46 o -14 6 1 44.35 50.32 39.54 o -12 6 1 187.45 169.74 34.97 o -10 6 1 140.15 147.68 48.53 o -8 6 1 1828.20 1762.93 28.79 o -6 6 1 1196.31 1259.74 25.18 o -4 6 1 6856.75 6630.52 79.61 o -2 6 1 3970.85 3979.64 29.29 o 0 6 1 13539.54 12886.91 92.51 o 2 6 1 3972.88 4023.92 27.75 o 4 6 1 6855.77 6581.26 86.85 o 6 6 1 1195.01 1208.49 41.37 o 8 6 1 1827.36 1710.43 43.18 o 10 6 1 140.51 61.83 27.90 o 12 6 1 187.58 189.75 98.86 o 14 6 1 44.45 -9.14 77.28 o 16 6 1 14.71 -31.13 38.25 o -15 7 1 21.43 -35.19 35.19 o -13 7 1 85.38 160.90 35.95 o -11 7 1 132.67 113.26 22.88 o -9 7 1 164.56 185.29 20.34 o -7 7 1 70.17 101.50 26.96 o -5 7 1 366.73 366.78 15.25 o -3 7 1 3017.12 2931.43 22.95 o -1 7 1 60.05 17.29 59.37 o 1 7 1 60.10 -1.51 50.33 o 3 7 1 3017.59 2922.55 27.04 o 5 7 1 368.15 375.75 15.25 o 7 7 1 70.13 5.72 77.24 o 9 7 1 164.03 150.60 147.39 o 11 7 1 132.02 113.86 39.54 o 13 7 1 85.38 31.37 131.20 o 15 7 1 21.44 -111.06 111.06 o -16 8 1 0.80 118.62 126.78 o -14 8 1 39.87 -101.82 108.50 o -12 8 1 156.68 159.65 53.92 o -10 8 1 252.79 258.66 28.76 o -8 8 1 419.55 417.10 20.34 o -6 8 1 614.99 663.59 17.80 o -4 8 1 897.72 892.13 17.81 o -2 8 1 4764.23 4691.64 43.34 o 0 8 1 0.62 44.30 42.09 o 2 8 1 4768.96 4625.53 55.98 o 4 8 1 896.49 877.79 17.81 o 6 8 1 615.25 643.21 18.94 o 8 8 1 419.35 413.50 20.34 o 10 8 1 252.70 260.75 64.71 o 12 8 1 156.79 177.98 25.42 o 14 8 1 39.89 31.79 34.92 o 16 8 1 0.80 -4.61 38.25 o -15 9 1 75.91 88.00 75.49 o -13 9 1 4.47 60.14 101.90 o -11 9 1 21.61 20.93 93.46 o -9 9 1 342.80 336.23 22.88 o -7 9 1 844.78 854.60 22.89 o -5 9 1 4152.27 4122.16 66.70 o -3 9 1 67.02 59.67 20.92 o -1 9 1 929.15 958.87 17.81 o 1 9 1 927.95 926.83 19.79 o 3 9 1 67.31 56.80 20.92 o 5 9 1 4156.97 4033.36 52.28 o 7 9 1 847.00 791.22 22.89 o 9 9 1 343.48 357.82 145.60 o 11 9 1 21.78 43.13 35.95 o 13 9 1 4.52 -109.49 109.49 o 15 9 1 75.70 99.18 34.15 o -16 10 1 4.98 8.96 77.28 o -14 10 1 17.86 3.34 61.11 o -12 10 1 45.47 33.55 102.92 o -10 10 1 17.51 4.91 37.74 o -8 10 1 197.58 179.74 20.34 o -6 10 1 2348.98 2325.57 28.00 o -4 10 1 938.82 1001.77 20.35 o -2 10 1 6422.18 6824.71 48.55 o 0 10 1 17733.65 17417.60 87.96 o 2 10 1 6421.44 6862.51 155.39 o 4 10 1 939.71 922.92 20.35 o 6 10 1 2349.13 2283.96 88.20 o 8 10 1 197.66 205.73 91.67 o 10 10 1 17.60 7.11 46.73 o 12 10 1 45.43 41.01 43.13 o 14 10 1 17.90 -120.71 120.71 o 16 10 1 4.96 -11.53 134.79 o -15 11 1 11.79 -124.47 124.47 o -13 11 1 60.04 41.44 34.92 o -11 11 1 22.43 -24.87 31.56 o -9 11 1 16.44 -91.08 91.08 o -7 11 1 332.12 296.38 21.57 o -5 11 1 217.69 246.27 17.79 o -3 11 1 24.73 3.46 89.86 o -1 11 1 8205.94 8930.80 63.96 o 1 11 1 8205.60 8848.66 62.64 o 3 11 1 24.27 25.06 73.69 o 5 11 1 217.61 251.86 17.79 o 7 11 1 331.10 284.20 20.34 o 9 11 1 16.30 -71.89 94.68 o 11 11 1 22.52 40.60 89.99 o 13 11 1 60.11 11.32 35.05 o 15 11 1 11.81 -117.01 118.73 o -14 12 1 7.19 -69.16 127.60 o -12 12 1 6.06 -69.99 147.37 o -10 12 1 466.00 419.89 26.60 o -8 12 1 1617.75 1708.84 30.53 o -6 12 1 305.64 264.25 20.34 o -4 12 1 587.74 558.50 25.17 o -2 12 1 1523.94 1621.14 22.90 o 0 12 1 21431.61 23114.65 164.42 o 2 12 1 1522.79 1591.16 32.39 o 4 12 1 586.73 539.41 20.34 o 6 12 1 305.98 275.04 20.34 o 8 12 1 1616.28 1689.12 30.53 o 10 12 1 465.48 486.90 26.60 o 12 12 1 5.99 -30.71 133.00 o 14 12 1 7.24 90.33 117.19 o -15 13 1 3.63 69.91 43.13 o -13 13 1 323.06 376.22 29.15 o -11 13 1 627.91 596.40 29.15 o -9 13 1 518.78 489.68 43.14 o -7 13 1 381.81 352.05 136.62 o -5 13 1 253.55 247.32 20.34 o -3 13 1 283.82 257.07 17.80 o -1 13 1 6.89 -74.18 74.18 o 1 13 1 7.05 -37.48 77.49 o 3 13 1 285.57 267.26 17.98 o 5 13 1 253.45 252.76 26.96 o 7 13 1 381.79 380.33 22.88 o 9 13 1 518.68 471.79 26.60 o 11 13 1 627.73 600.78 30.51 o 13 13 1 322.51 301.89 32.35 o 15 13 1 3.62 -55.32 120.71 o -14 14 1 36.23 -131.26 131.26 o -12 14 1 160.24 157.03 53.92 o -10 14 1 137.37 39.54 105.46 o -8 14 1 1503.74 1423.85 41.37 o -6 14 1 936.05 951.22 25.43 o -4 14 1 89.22 21.35 93.46 o -2 14 1 321.66 308.75 18.94 o 0 14 1 307.56 290.68 14.53 o 2 14 1 321.75 348.51 23.37 o 4 14 1 89.12 71.89 20.33 o 6 14 1 936.00 980.73 26.97 o 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