#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237030.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_2237030_Fobs loop_ _publ_author_name 'Rinc\'on, Susana' 'Y\'epez, Rebeca' 'Ochoa, M. Eugenia' 'L\'opez, Yliana' 'Santillan, Rosa' 'Farf\'an, Norberto' _publ_section_title ; (25R)-16\b-Acetoxy-3\b-bromo-23',26-epoxy-23',25-dimethyl-5\a-cholest-23,23'-en-6-one dichloromethane monosolvate ; _journal_coeditor_code SU2514 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3260 _journal_page_last o3261 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4423 _cell_length_b 15.6578 _cell_length_c 26.8496 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file su2514Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SANT61 IN P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 33934.42 32383.06 1462.02 o 4 0 0 82.52 76.85 7.38 o 6 0 0 87.13 136.35 25.99 o 8 0 0 260.03 231.58 30.36 o 2 1 0 1482.35 1903.21 25.03 o 3 1 0 1297.25 1298.34 18.57 o 4 1 0 36.05 13.72 6.12 o 5 1 0 86.38 57.03 6.34 o 6 1 0 244.59 295.50 9.84 o 7 1 0 40.45 66.71 12.80 o 8 1 0 24.94 17.91 18.01 o 9 1 0 40.85 94.69 49.28 o 1 2 0 2607.23 2033.81 24.36 o 2 2 0 3389.38 3391.54 65.97 o 3 2 0 289.85 311.51 7.85 o 4 2 0 1874.81 1862.92 39.95 o 5 2 0 411.51 423.41 12.27 o 6 2 0 2474.82 2115.02 58.58 o 7 2 0 307.47 288.27 13.19 o 8 2 0 127.27 148.04 21.37 o 9 2 0 0.98 6.76 48.31 o 1 3 0 7459.88 6040.46 64.75 o 2 3 0 2493.21 1961.54 40.46 o 3 3 0 9006.70 9028.27 167.15 o 4 3 0 18.27 23.18 5.11 o 5 3 0 133.94 87.36 7.72 o 6 3 0 78.47 84.81 8.64 o 7 3 0 501.57 472.34 19.67 o 8 3 0 34.20 92.84 31.50 o 9 3 0 183.47 201.67 62.33 o 1 4 0 254.60 269.48 4.67 o 2 4 0 7367.47 8350.82 232.61 o 3 4 0 1322.66 1644.08 34.18 o 4 4 0 409.78 439.17 15.22 o 5 4 0 277.85 257.25 8.60 o 6 4 0 16.65 47.52 9.18 o 7 4 0 83.19 45.72 13.73 o 8 4 0 211.73 233.65 46.42 o 9 4 0 20.54 40.53 46.86 o 1 5 0 10768.22 10308.17 126.63 o 2 5 0 2826.64 3510.05 49.44 o 3 5 0 71.73 96.38 5.66 o 4 5 0 1118.92 1330.79 19.43 o 5 5 0 291.85 217.57 10.16 o 6 5 0 88.31 84.01 15.74 o 7 5 0 456.36 459.73 28.77 o 8 5 0 170.42 169.62 27.43 o 9 5 0 183.85 133.36 53.15 o 0 6 0 2443.84 2567.64 66.32 o 1 6 0 696.41 708.31 11.53 o 2 6 0 44.64 101.33 6.09 o 3 6 0 231.69 331.85 15.66 o 4 6 0 319.16 334.95 10.18 o 5 6 0 20.12 80.56 16.84 o 6 6 0 86.93 152.01 15.43 o 7 6 0 476.92 449.54 24.75 o 8 6 0 3.06 68.58 27.04 o 9 6 0 0.78 -26.49 49.76 o 1 7 0 18448.01 21058.55 456.17 o 2 7 0 952.87 806.59 14.61 o 3 7 0 4572.81 4142.66 143.55 o 4 7 0 8.43 16.31 5.01 o 5 7 0 58.03 20.11 23.65 o 6 7 0 289.07 302.40 29.72 o 7 7 0 110.44 97.59 16.58 o 8 7 0 16.82 30.17 21.19 o 9 7 0 3.74 80.20 63.77 o 0 8 0 6418.08 6302.35 269.31 o 1 8 0 885.54 1132.09 47.29 o 2 8 0 5511.04 5764.54 94.71 o 3 8 0 1800.51 1823.44 57.18 o 4 8 0 295.25 194.22 33.83 o 5 8 0 881.21 873.01 81.25 o 6 8 0 98.16 120.82 20.93 o 7 8 0 85.47 61.09 22.46 o 8 8 0 72.12 60.71 25.99 o 1 9 0 7234.07 6942.88 203.26 o 2 9 0 1138.98 1327.62 43.45 o 3 9 0 118.58 151.21 9.49 o 4 9 0 1768.87 2152.77 52.62 o 5 9 0 84.49 159.88 37.93 o 6 9 0 36.97 59.93 25.74 o 7 9 0 157.21 188.46 24.13 o 8 9 0 0.36 -3.76 26.32 o 0 10 0 3230.28 3732.54 148.29 o 1 10 0 100.79 75.69 6.78 o 2 10 0 3799.66 3808.39 154.16 o 3 10 0 2136.20 2053.15 38.37 o 4 10 0 501.67 462.44 25.15 o 5 10 0 79.57 126.42 19.87 o 6 10 0 9.38 21.08 20.89 o 7 10 0 58.08 69.86 24.83 o 8 10 0 23.57 72.95 76.64 o 1 11 0 1324.04 1301.08 56.25 o 2 11 0 1337.45 1221.95 62.77 o 3 11 0 446.97 426.67 26.52 o 4 11 0 158.21 131.47 18.84 o 5 11 0 13.06 47.02 21.04 o 6 11 0 65.68 99.70 42.40 o 7 11 0 124.98 123.92 25.97 o 8 11 0 4.95 5.37 24.87 o 0 12 0 3714.54 3253.32 127.18 o 1 12 0 110.90 170.62 10.64 o 2 12 0 155.16 176.50 23.04 o 3 12 0 2338.33 2619.29 75.61 o 4 12 0 71.18 6.95 24.87 o 5 12 0 652.57 567.86 27.82 o 6 12 0 67.26 90.46 25.67 o 7 12 0 178.31 184.13 27.46 o 8 12 0 305.43 333.52 36.92 o 1 13 0 2430.38 2590.01 108.87 o 2 13 0 599.61 583.42 23.73 o 3 13 0 431.38 379.04 31.42 o 4 13 0 769.87 802.39 32.55 o 5 13 0 3.51 14.51 24.73 o 6 13 0 342.37 362.58 31.16 o 7 13 0 0.98 -4.64 25.65 o 0 14 0 585.80 565.67 45.36 o 1 14 0 5.13 44.61 12.83 o 2 14 0 2053.11 1990.84 90.07 o 3 14 0 158.87 228.80 35.71 o 4 14 0 43.08 59.14 23.12 o 5 14 0 262.78 307.73 56.05 o 6 14 0 14.91 -11.10 29.14 o 7 14 0 77.97 20.29 46.38 o 1 15 0 1046.05 1152.85 60.76 o 2 15 0 452.16 380.16 19.13 o 3 15 0 56.04 70.55 24.60 o 4 15 0 657.08 664.68 35.92 o 5 15 0 28.97 47.62 27.18 o 6 15 0 232.62 218.31 35.53 o 7 15 0 5.64 3.86 53.14 o 0 16 0 16.09 135.24 50.73 o 1 16 0 52.51 87.24 17.25 o 2 16 0 417.08 465.63 44.23 o 3 16 0 450.75 410.12 32.40 o 4 16 0 63.71 40.37 28.02 o 5 16 0 265.21 277.21 41.42 o 6 16 0 42.78 169.18 111.60 o 1 17 0 826.57 894.43 51.36 o 2 17 0 224.51 243.93 38.36 o 3 17 0 287.62 238.35 36.76 o 4 17 0 801.21 775.54 43.15 o 5 17 0 0.29 18.44 40.86 o 0 18 0 459.32 494.85 40.18 o 1 18 0 195.55 237.07 31.74 o 2 18 0 56.33 40.43 43.48 o 3 18 0 358.36 321.79 35.49 o 4 18 0 10.94 18.75 50.73 o 5 18 0 50.14 123.44 47.83 o 1 19 0 116.92 110.98 42.78 o 2 19 0 273.17 330.53 68.62 o 3 19 0 11.10 -36.76 41.61 o 4 19 0 55.71 84.46 48.17 o 0 20 0 3.38 54.11 57.97 o 1 20 0 11.61 -0.75 66.67 o 2 20 0 183.00 217.23 48.29 o 3 20 0 209.79 45.42 74.41 o 1 21 0 61.02 134.31 78.27 o 2 0 1 3284.83 3769.32 51.90 o 3 0 1 4407.90 4153.90 63.38 o 4 0 1 550.45 461.70 9.01 o 5 0 1 2246.90 2226.66 43.42 o 6 0 1 321.30 205.24 9.58 o 7 0 1 544.68 500.60 63.63 o 8 0 1 9.24 -0.50 17.99 o -9 1 1 1.07 49.56 29.84 o -8 1 1 176.71 204.96 42.29 o -7 1 1 507.52 425.47 31.02 o -6 1 1 2559.64 2473.40 46.66 o -5 1 1 864.12 880.66 17.82 o -4 1 1 2848.28 2919.93 52.20 o -3 1 1 3100.09 2771.22 46.43 o -2 1 1 2310.96 2293.81 42.53 o 2 1 1 2256.14 2280.17 45.94 o 3 1 1 2877.80 2575.61 32.21 o 4 1 1 2612.82 2595.38 38.71 o 5 1 1 978.83 983.37 18.20 o 6 1 1 2577.06 2556.03 46.21 o 7 1 1 551.28 505.49 25.44 o 8 1 1 182.61 172.27 19.42 o 9 1 1 1.45 -42.51 48.31 o -9 2 1 10.40 67.35 31.57 o -8 2 1 11.00 76.09 26.92 o -7 2 1 460.29 438.11 18.66 o -6 2 1 97.34 72.88 8.53 o -5 2 1 1474.71 1368.73 34.34 o -4 2 1 79.90 108.33 6.25 o -3 2 1 8445.33 8300.62 222.00 o -2 2 1 536.48 528.22 10.34 o 2 2 1 573.32 546.39 10.74 o 3 2 1 8446.20 8317.20 183.85 o 4 2 1 43.65 78.53 8.11 o 5 2 1 1432.31 1268.04 28.23 o 6 2 1 113.53 90.28 5.98 o 7 2 1 409.77 384.42 14.62 o 8 2 1 6.93 -3.05 19.39 o 9 2 1 15.90 78.27 57.97 o -9 3 1 1.66 -32.95 32.95 o -8 3 1 102.66 50.55 26.92 o -7 3 1 341.46 333.38 15.14 o -6 3 1 195.35 242.92 10.70 o -5 3 1 766.20 675.65 22.80 o -4 3 1 3298.44 3063.13 80.19 o -3 3 1 717.03 815.55 22.71 o -2 3 1 4656.70 4592.55 85.30 o -1 3 1 1126.68 1351.16 15.97 o 1 3 1 1340.81 1643.78 25.05 o 2 3 1 5099.48 5078.90 138.33 o 3 3 1 877.67 993.17 22.29 o 4 3 1 3601.63 3323.95 87.44 o 5 3 1 711.95 615.63 20.57 o 6 3 1 135.64 164.86 15.69 o 7 3 1 315.13 319.20 14.32 o 8 3 1 80.76 81.36 48.79 o 9 3 1 1.89 80.20 57.01 o -9 4 1 7.68 -17.34 32.04 o -8 4 1 6.57 -2.85 22.83 o -7 4 1 341.53 337.33 22.72 o -6 4 1 357.52 396.58 17.04 o -5 4 1 1649.60 1566.33 36.47 o -4 4 1 556.61 656.02 12.08 o -3 4 1 8993.62 9257.18 159.97 o -2 4 1 6894.36 6947.61 156.09 o -1 4 1 4478.86 4927.17 67.49 o 0 4 1 868.67 1106.68 15.03 o 1 4 1 4249.52 4830.93 98.52 o 2 4 1 6690.02 6980.82 126.65 o 3 4 1 8577.22 8594.47 327.37 o 4 4 1 605.11 744.31 17.70 o 5 4 1 1772.89 1779.49 37.07 o 6 4 1 343.06 402.28 11.95 o 7 4 1 274.13 276.64 16.60 o 8 4 1 10.22 56.91 30.65 o 9 4 1 7.96 -52.18 57.97 o -9 5 1 32.40 -6.33 36.42 o -8 5 1 98.99 153.42 52.79 o -7 5 1 67.41 93.85 19.75 o -6 5 1 1754.50 1738.61 46.85 o -5 5 1 56.82 48.82 7.71 o -4 5 1 2160.55 2048.83 28.91 o -3 5 1 265.61 374.04 20.08 o -2 5 1 5439.40 5416.15 76.00 o -1 5 1 98.50 81.65 4.93 o 0 5 1 84.85 174.14 5.89 o 1 5 1 205.08 166.85 6.91 o 2 5 1 6509.52 6636.55 86.52 o 3 5 1 207.61 324.64 18.16 o 4 5 1 2233.51 2163.25 36.31 o 5 5 1 87.95 102.62 8.21 o 6 5 1 1730.17 1795.24 38.07 o 7 5 1 48.27 108.81 18.04 o 8 5 1 105.82 91.54 25.35 o 9 5 1 37.46 76.09 56.53 o -9 6 1 59.63 55.85 42.03 o -8 6 1 165.32 119.21 26.48 o -7 6 1 207.31 220.54 18.19 o -6 6 1 506.24 496.84 20.23 o -5 6 1 3161.86 3323.19 58.74 o -4 6 1 70.24 77.30 6.07 o -3 6 1 5901.91 6272.26 143.58 o -2 6 1 2273.17 2247.75 30.47 o -1 6 1 455.39 558.87 14.64 o 0 6 1 435.00 480.74 9.20 o 1 6 1 700.83 817.89 15.63 o 2 6 1 1927.07 1918.73 28.54 o 3 6 1 5577.64 5970.00 196.08 o 4 6 1 53.12 58.63 4.89 o 5 6 1 2999.89 3145.46 62.23 o 6 6 1 463.32 457.39 21.07 o 7 6 1 231.94 229.44 17.71 o 8 6 1 158.75 187.84 36.93 o 9 6 1 68.95 39.49 67.16 o -9 7 1 12.88 14.49 58.94 o -8 7 1 146.95 151.68 28.31 o -7 7 1 45.42 72.62 17.12 o -6 7 1 376.23 404.10 16.94 o -5 7 1 318.12 293.51 17.54 o -4 7 1 1673.97 1690.02 45.58 o -3 7 1 43.08 54.24 8.15 o -2 7 1 2278.79 2248.67 34.00 o -1 7 1 7975.86 9007.65 159.35 o 0 7 1 250.66 312.91 12.45 o 1 7 1 8314.92 9460.76 250.20 o 2 7 1 2103.28 2129.80 31.47 o 3 7 1 23.39 41.22 7.58 o 4 7 1 1635.90 1587.08 45.84 o 5 7 1 272.12 285.59 18.15 o 6 7 1 380.26 385.34 24.42 o 7 7 1 68.50 107.96 15.84 o 8 7 1 142.69 196.43 40.87 o 9 7 1 19.17 106.29 62.81 o -8 8 1 48.73 61.90 24.52 o -7 8 1 191.81 187.95 19.63 o -6 8 1 83.52 74.31 13.99 o -5 8 1 1357.34 1241.70 38.10 o -4 8 1 146.82 159.69 19.02 o -3 8 1 1423.98 1239.79 43.32 o -2 8 1 317.50 352.21 18.17 o -1 8 1 1205.45 1399.06 32.89 o 0 8 1 7163.81 8353.83 203.99 o 1 8 1 1000.54 1184.72 33.82 o 2 8 1 411.26 411.36 16.38 o 3 8 1 1474.83 1461.99 46.32 o 4 8 1 168.97 247.66 17.01 o 5 8 1 1146.08 1102.16 35.07 o 6 8 1 112.60 130.21 19.11 o 7 8 1 199.62 177.18 18.28 o 8 8 1 43.58 33.90 50.21 o -8 9 1 7.48 20.75 21.50 o -7 9 1 26.79 91.40 18.97 o -6 9 1 803.33 764.53 36.38 o -5 9 1 24.23 46.04 17.66 o -4 9 1 5901.61 5812.46 123.83 o -3 9 1 226.50 236.58 10.70 o -2 9 1 1199.97 1103.66 46.52 o -1 9 1 1211.71 1321.13 46.53 o 0 9 1 611.93 589.63 22.41 o 1 9 1 1274.95 1363.43 45.18 o 2 9 1 1353.15 1299.89 26.74 o 3 9 1 243.44 230.46 9.74 o 4 9 1 6233.71 6351.14 181.01 o 5 9 1 41.74 95.85 38.54 o 6 9 1 796.67 803.52 32.57 o 7 9 1 10.08 17.67 19.78 o 8 9 1 10.07 -3.02 23.36 o -8 10 1 14.50 50.23 35.46 o -7 10 1 131.85 106.75 20.82 o -6 10 1 58.64 49.06 23.86 o -5 10 1 177.87 211.51 21.32 o -4 10 1 1099.48 1017.69 34.92 o -3 10 1 489.54 436.34 16.41 o -2 10 1 117.43 89.81 9.72 o -1 10 1 778.36 835.18 22.78 o 0 10 1 344.44 311.06 11.09 o 1 10 1 936.15 988.83 36.13 o 2 10 1 117.00 202.71 11.86 o 3 10 1 431.11 421.98 15.90 o 4 10 1 1219.22 1103.30 35.30 o 5 10 1 201.73 198.24 19.02 o 6 10 1 42.06 88.24 24.07 o 7 10 1 123.27 105.87 20.83 o 8 10 1 25.60 75.79 33.27 o -8 11 1 57.34 55.93 32.60 o -7 11 1 162.30 197.99 23.23 o -6 11 1 127.56 156.32 23.83 o -5 11 1 104.24 119.85 20.75 o -4 11 1 875.00 787.17 55.60 o -3 11 1 1995.47 2129.24 50.39 o -2 11 1 3321.47 3264.33 187.08 o -1 11 1 2320.66 2597.73 85.69 o 0 11 1 310.00 443.49 25.22 o 1 11 1 2208.61 2449.43 121.59 o 2 11 1 3240.26 3255.45 142.55 o 3 11 1 1974.47 2036.01 67.61 o 4 11 1 979.89 885.79 31.69 o 5 11 1 107.12 100.71 24.55 o 6 11 1 178.27 132.34 45.90 o 7 11 1 181.25 189.47 31.24 o 8 11 1 61.79 115.05 23.87 o -8 12 1 21.86 117.88 54.11 o -7 12 1 39.21 28.25 24.63 o -6 12 1 49.63 -24.82 43.80 o -5 12 1 297.78 356.27 27.48 o -4 12 1 21.08 20.22 20.51 o -3 12 1 408.61 405.86 27.76 o -2 12 1 366.06 291.78 27.96 o -1 12 1 181.74 205.82 15.63 o 0 12 1 522.45 557.16 29.18 o 1 12 1 129.59 177.16 10.39 o 2 12 1 641.09 592.22 35.82 o 3 12 1 393.39 412.95 32.85 o 4 12 1 6.50 -24.60 24.60 o 5 12 1 317.78 312.67 26.12 o 6 12 1 33.33 2.58 26.50 o 7 12 1 55.45 74.04 28.23 o 8 12 1 25.89 36.07 52.91 o -7 13 1 43.80 39.01 22.10 o -6 13 1 415.13 379.83 38.51 o -5 13 1 27.90 36.26 32.69 o -4 13 1 1269.45 1374.53 46.22 o -3 13 1 126.65 139.05 24.57 o -2 13 1 608.03 644.33 20.25 o -1 13 1 1029.50 1016.42 45.48 o 0 13 1 105.65 118.20 17.84 o 1 13 1 891.33 882.60 37.85 o 2 13 1 638.59 681.88 35.51 o 3 13 1 122.14 40.59 21.20 o 4 13 1 1379.98 1483.96 71.31 o 5 13 1 23.16 59.85 37.20 o 6 13 1 405.01 449.46 36.04 o 7 13 1 32.31 29.13 26.49 o -7 14 1 188.64 215.50 52.18 o -6 14 1 35.18 42.06 31.28 o -5 14 1 383.69 361.94 37.12 o -4 14 1 141.16 115.19 22.63 o -3 14 1 232.02 204.30 29.72 o -2 14 1 642.02 623.25 27.50 o -1 14 1 367.08 352.02 28.53 o 0 14 1 1303.01 1320.17 103.70 o 1 14 1 442.08 448.81 22.55 o 2 14 1 532.52 551.79 32.07 o 3 14 1 256.01 236.95 29.58 o 4 14 1 110.25 174.16 58.59 o 5 14 1 389.55 398.21 32.84 o 6 14 1 40.84 34.14 35.68 o 7 14 1 173.65 59.91 48.32 o -7 15 1 43.50 36.72 61.84 o -6 15 1 49.74 61.79 32.83 o -5 15 1 38.20 12.04 58.94 o -4 15 1 144.67 144.63 27.52 o -3 15 1 333.45 296.25 29.96 o -2 15 1 44.34 31.49 15.92 o -1 15 1 1325.78 1354.97 71.73 o 0 15 1 13.18 10.79 21.06 o 1 15 1 1089.58 1138.58 58.36 o 2 15 1 61.23 77.17 26.46 o 3 15 1 311.87 308.39 26.52 o 4 15 1 169.14 156.26 33.09 o 5 15 1 34.69 46.98 55.89 o 6 15 1 48.45 61.12 33.40 o 7 15 1 44.03 83.10 55.08 o -6 16 1 107.79 147.18 47.83 o -5 16 1 165.99 135.11 35.75 o -4 16 1 41.48 15.83 41.55 o -3 16 1 279.73 305.09 39.49 o -2 16 1 351.68 336.40 39.64 o -1 16 1 317.46 331.51 20.59 o 0 16 1 2138.28 1858.03 113.63 o 1 16 1 316.47 314.47 29.44 o 2 16 1 382.60 346.65 39.66 o 3 16 1 207.80 250.09 28.70 o 4 16 1 24.30 50.56 29.93 o 5 16 1 180.04 179.22 31.90 o 6 16 1 101.75 107.23 40.74 o -5 17 1 160.67 217.73 70.00 o -4 17 1 44.31 94.98 38.60 o -3 17 1 321.22 294.81 39.64 o -2 17 1 160.96 102.03 32.46 o -1 17 1 765.20 677.95 38.94 o 0 17 1 122.92 136.79 21.26 o 1 17 1 748.03 748.04 64.34 o 2 17 1 217.82 187.32 52.58 o 3 17 1 358.62 430.84 36.96 o 4 17 1 19.58 37.05 30.98 o 5 17 1 177.05 172.98 44.34 o -5 18 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