#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:35:28 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180791 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/22/2012261.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_2012261_Fobs loop_ _publ_author_name 'Boer, D. Roeland' 'Kooijman, Huub' 'Groen, Marinus' 'van der Louw, Jaap' 'Kelder, Jan' 'Kroon, Jan' _publ_section_title ; Conformational comparison of five follicular fluid meiosis-activating sterol-related active and inactive compounds ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1177 _journal_page_last 1181 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.927 _cell_angle_gamma 90.000 _cell_length_a 23.7849 _cell_length_b 13.6098 _cell_length_c 19.0798 _exptl_crystal_F_000 1839.79 _reflns_d_resolution_high 0.8331 _cod_data_source_file gg1052IIIsup3.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.87 _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' 'x+1/2, y+1/2, z' '-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 3518.96 2502.17 16.25 o 4 0 0 4135.29 5272.29 303.60 o 6 0 0 34318.80 28894.36 947.56 o 8 0 0 152.30 92.76 14.29 o 10 0 0 1599.17 1935.34 67.69 o 12 0 0 942.17 827.97 53.92 o 14 0 0 208.24 214.52 8.95 o 16 0 0 2514.33 2295.61 75.84 o 18 0 0 858.22 911.10 52.86 o 20 0 0 66.54 58.66 10.13 o 22 0 0 0.21 20.33 13.98 o 24 0 0 93.10 63.25 22.37 o 5 1 0 22818.11 21883.23 522.31 o 7 1 0 9473.06 9123.49 199.68 o 9 1 0 4843.59 4499.15 92.29 o 11 1 0 5886.69 5514.70 108.67 o 13 1 0 3128.36 3131.16 52.82 o 15 1 0 1966.92 2087.30 35.10 o 17 1 0 206.96 172.71 14.28 o 19 1 0 690.02 605.24 14.20 o 21 1 0 44.85 54.65 9.07 o 23 1 0 19.31 25.21 12.12 o 0 2 0 23.40 492.64 116.04 o 2 2 0 2287.60 3116.38 95.88 o 4 2 0 15517.24 13858.03 340.40 o 6 2 0 7670.01 7839.01 167.71 o 8 2 0 10085.72 10271.22 190.21 o 10 2 0 1942.86 1954.96 40.65 o 12 2 0 3086.11 3254.71 59.45 o 14 2 0 2184.09 2027.29 44.10 o 16 2 0 1915.42 1806.53 45.68 o 18 2 0 1950.94 2059.01 54.85 o 20 2 0 121.51 143.69 9.25 o 22 2 0 188.09 166.52 20.10 o 24 2 0 79.65 102.01 11.61 o 1 3 0 2942.13 2707.06 135.37 o 3 3 0 11323.99 9618.18 278.81 o 5 3 0 2198.19 2323.44 43.45 o 7 3 0 3424.23 3031.96 48.95 o 9 3 0 2986.66 3068.50 81.86 o 11 3 0 5529.60 5591.39 87.59 o 13 3 0 131.12 161.81 10.39 o 15 3 0 49.39 48.08 9.53 o 17 3 0 837.22 857.34 25.89 o 19 3 0 452.49 379.55 18.77 o 21 3 0 52.70 63.65 8.23 o 23 3 0 396.62 419.94 18.40 o 0 4 0 1047.47 963.15 33.13 o 2 4 0 660.71 589.66 15.91 o 4 4 0 3584.43 3272.58 77.49 o 6 4 0 2624.14 2565.16 48.06 o 8 4 0 3258.03 3643.76 98.03 o 10 4 0 1386.23 1352.81 31.65 o 12 4 0 666.66 700.44 17.11 o 14 4 0 352.74 329.73 9.54 o 16 4 0 682.28 602.46 18.64 o 18 4 0 999.39 1053.88 27.32 o 20 4 0 110.30 114.17 16.09 o 22 4 0 77.92 68.81 10.66 o 1 5 0 285.99 299.12 8.35 o 3 5 0 5174.08 4997.30 118.95 o 5 5 0 5124.45 5076.60 114.31 o 7 5 0 682.17 666.17 13.79 o 9 5 0 281.71 225.71 10.83 o 11 5 0 80.07 96.74 7.54 o 13 5 0 967.27 1074.42 26.76 o 15 5 0 971.69 985.04 24.15 o 17 5 0 842.40 772.48 21.53 o 19 5 0 40.67 18.69 8.40 o 21 5 0 435.23 463.95 17.40 o 23 5 0 25.36 28.78 13.19 o 0 6 0 24311.31 22546.17 998.47 o 2 6 0 9349.10 9424.10 224.76 o 4 6 0 10247.94 10100.08 239.18 o 6 6 0 4114.08 4184.62 92.71 o 8 6 0 1560.95 1484.38 30.59 o 10 6 0 346.38 377.43 11.51 o 12 6 0 996.54 909.61 25.70 o 14 6 0 6.04 17.74 6.52 o 16 6 0 1215.81 1188.03 44.60 o 18 6 0 328.36 315.10 10.82 o 20 6 0 514.38 465.65 18.46 o 22 6 0 155.70 167.91 15.33 o 1 7 0 11621.32 11541.92 233.67 o 3 7 0 1081.78 1173.74 24.36 o 5 7 0 2621.39 2747.06 53.75 o 7 7 0 209.77 195.90 9.87 o 9 7 0 739.26 722.76 30.52 o 11 7 0 1023.12 984.92 28.86 o 13 7 0 136.23 108.03 7.90 o 15 7 0 234.90 200.20 9.16 o 17 7 0 324.20 331.60 10.80 o 19 7 0 739.05 736.26 23.47 o 21 7 0 56.36 82.54 18.94 o 0 8 0 328.92 290.24 20.28 o 2 8 0 1026.12 988.72 38.99 o 4 8 0 722.14 755.72 13.00 o 6 8 0 1448.77 1397.77 26.97 o 8 8 0 642.96 541.87 21.85 o 10 8 0 1273.41 1307.13 33.54 o 12 8 0 1017.63 1053.15 31.07 o 14 8 0 15.62 13.19 5.24 o 16 8 0 326.99 300.84 14.36 o 18 8 0 137.23 137.35 12.48 o 20 8 0 415.68 468.46 14.73 o 1 9 0 412.27 406.26 12.15 o 3 9 0 205.89 239.12 10.36 o 5 9 0 4820.68 4877.57 132.80 o 7 9 0 430.87 461.09 8.35 o 9 9 0 2154.82 2055.08 57.29 o 11 9 0 1215.05 1284.73 42.58 o 13 9 0 2839.99 3038.27 133.32 o 15 9 0 1647.38 1560.96 54.14 o 17 9 0 104.91 117.91 12.66 o 19 9 0 648.48 650.49 28.66 o 0 10 0 104.05 103.44 5.83 o 2 10 0 150.20 137.72 4.48 o 4 10 0 95.10 75.87 7.13 o 6 10 0 1723.63 1635.34 43.72 o 8 10 0 2206.14 2264.90 69.33 o 10 10 0 15.19 25.31 3.94 o 12 10 0 1507.12 1481.71 48.77 o 14 10 0 190.39 170.74 6.91 o 16 10 0 66.76 74.10 7.50 o 18 10 0 89.88 124.67 8.38 o 1 11 0 157.58 162.16 9.05 o 3 11 0 42.91 30.42 4.01 o 5 11 0 829.47 891.35 38.89 o 7 11 0 6290.10 6343.54 249.73 o 9 11 0 324.40 268.01 10.33 o 11 11 0 112.26 97.32 7.81 o 13 11 0 386.49 358.10 11.89 o 15 11 0 23.50 30.85 12.17 o 17 11 0 11.01 23.43 7.41 o 0 12 0 60.94 99.02 5.51 o 2 12 0 951.65 829.47 27.14 o 4 12 0 295.57 261.42 9.42 o 6 12 0 151.03 177.40 15.31 o 8 12 0 501.97 509.77 25.24 o 10 12 0 472.36 417.55 24.89 o 12 12 0 104.10 128.22 7.35 o 14 12 0 44.54 37.21 5.97 o 16 12 0 50.30 57.54 26.19 o 1 13 0 123.75 116.99 4.88 o 3 13 0 134.70 111.61 7.12 o 5 13 0 4.51 3.23 5.00 o 7 13 0 1.70 7.37 6.62 o 9 13 0 6.80 12.91 7.56 o 11 13 0 288.02 323.66 14.34 o 13 13 0 111.86 96.05 15.39 o 2 14 0 145.38 130.64 4.45 o 4 14 0 6.37 14.96 4.77 o 6 14 0 102.31 97.86 6.50 o 8 14 0 133.63 151.67 7.76 o 10 14 0 47.57 40.92 11.09 o 12 14 0 22.29 28.38 10.36 o 3 15 0 325.95 335.34 11.67 o 5 15 0 190.45 207.84 10.27 o 7 15 0 3.24 11.68 7.24 o 9 15 0 280.23 326.42 26.50 o -24 0 1 57.31 48.39 17.58 o -22 0 1 32.52 68.96 16.23 o -20 0 1 1.23 19.79 12.67 o -18 0 1 178.03 158.47 22.80 o -16 0 1 75.20 77.11 10.05 o -14 0 1 1942.63 2221.69 69.55 o -12 0 1 143.34 152.78 22.87 o -10 0 1 7.08 26.11 7.98 o -8 0 1 18168.83 16973.00 688.81 o -6 0 1 8283.25 6394.33 184.21 o 2 0 1 14247.06 8575.71 126.20 o 4 0 1 2679.16 3704.03 130.74 o 6 0 1 2873.15 2364.33 62.66 o 8 0 1 6367.63 6382.78 176.71 o 10 0 1 1931.59 2115.35 67.57 o 12 0 1 524.55 586.85 30.27 o 14 0 1 76.07 62.56 15.72 o 16 0 1 47.05 36.52 11.40 o 18 0 1 187.84 144.11 15.58 o 20 0 1 18.79 22.54 9.99 o 22 0 1 23.33 16.47 12.04 o -23 1 1 21.92 64.23 15.77 o -21 1 1 184.96 186.72 10.85 o -19 1 1 663.39 608.61 35.45 o -17 1 1 3260.62 3061.20 71.11 o -15 1 1 2481.18 2637.20 51.84 o -13 1 1 799.10 811.13 18.39 o -11 1 1 5041.43 5339.14 102.06 o -9 1 1 1788.18 1680.27 28.33 o -7 1 1 4902.26 4731.41 114.22 o -5 1 1 13086.22 13848.92 511.96 o -3 1 1 28753.38 20163.93 1655.96 o 1 1 1 18006.54 11004.92 221.14 o 5 1 1 10615.96 10629.96 211.69 o 7 1 1 1556.77 1421.75 28.13 o 9 1 1 15850.43 16177.49 371.56 o 11 1 1 143.46 128.84 6.66 o 13 1 1 1981.59 1892.31 48.32 o 15 1 1 157.19 155.94 11.30 o 17 1 1 1868.84 1932.87 52.46 o 19 1 1 159.27 188.76 20.86 o 21 1 1 61.56 101.71 12.28 o 23 1 1 65.74 77.03 10.96 o -24 2 1 45.41 54.94 19.04 o -22 2 1 767.29 774.80 26.27 o -20 2 1 760.89 768.79 19.62 o -18 2 1 793.72 799.49 20.43 o -16 2 1 2386.07 2513.31 51.66 o -14 2 1 1687.00 1810.12 39.83 o -12 2 1 187.02 231.67 9.05 o -10 2 1 7184.36 7466.80 147.12 o -8 2 1 6030.52 5754.95 130.77 o -6 2 1 4245.83 3872.70 94.81 o -4 2 1 7023.53 7504.14 262.33 o -2 2 1 2324.28 2315.28 55.40 o 0 2 1 17902.56 12140.87 203.72 o 2 2 1 3231.06 3617.79 107.18 o 4 2 1 11563.34 11237.04 233.17 o 6 2 1 382.70 489.13 16.62 o 8 2 1 5571.13 5991.52 106.97 o 10 2 1 888.14 942.32 23.10 o 12 2 1 2312.23 2486.01 50.39 o 14 2 1 875.82 738.17 28.53 o 16 2 1 2166.77 2232.28 61.40 o 18 2 1 190.24 143.91 9.28 o 20 2 1 423.38 366.08 18.45 o 22 2 1 358.90 361.36 15.14 o -23 3 1 238.70 285.44 14.20 o -21 3 1 149.06 171.88 14.19 o -19 3 1 39.90 52.63 7.49 o -17 3 1 66.20 65.13 9.51 o -15 3 1 160.36 178.00 22.94 o -13 3 1 75.26 56.44 6.36 o -11 3 1 2875.97 3108.15 78.84 o -9 3 1 652.46 778.42 17.69 o -7 3 1 5503.68 5226.02 90.83 o -5 3 1 10384.88 9821.23 265.67 o -3 3 1 3330.97 2949.14 186.95 o -1 3 1 5025.14 4639.03 120.11 o 1 3 1 2813.32 3187.96 75.21 o 3 3 1 34546.22 27977.18 798.36 o 5 3 1 7188.71 6482.75 109.82 o 7 3 1 2121.45 2225.59 40.54 o 9 3 1 1987.00 1958.54 49.78 o 11 3 1 258.82 310.53 12.11 o 13 3 1 125.04 124.55 9.02 o 15 3 1 444.62 437.21 11.66 o 17 3 1 1375.95 1179.42 34.54 o 19 3 1 315.51 369.79 14.39 o 21 3 1 42.02 40.09 7.88 o 23 3 1 471.23 479.79 26.74 o -24 4 1 161.94 172.39 12.03 o -22 4 1 345.76 335.43 14.48 o -20 4 1 47.94 59.75 14.65 o -18 4 1 110.37 111.50 7.09 o -16 4 1 8.16 10.32 6.32 o -14 4 1 262.90 300.63 6.72 o -12 4 1 237.96 241.51 13.61 o -10 4 1 2654.74 2815.86 69.13 o -8 4 1 4439.63 5082.75 166.08 o -6 4 1 510.70 491.12 30.53 o -4 4 1 1082.75 1017.15 23.71 o -2 4 1 1512.59 1431.88 43.96 o 0 4 1 1352.35 1460.69 29.56 o 2 4 1 907.84 923.58 20.35 o 4 4 1 2721.28 2648.05 67.31 o 6 4 1 5675.66 5256.98 92.86 o 8 4 1 290.60 327.52 21.44 o 10 4 1 1678.87 1670.20 30.08 o 12 4 1 566.27 591.49 17.04 o 14 4 1 1379.44 1387.53 32.32 o 16 4 1 220.42 200.17 9.32 o 18 4 1 86.05 77.32 7.34 o 20 4 1 168.00 163.39 15.82 o 22 4 1 367.42 327.97 14.66 o -23 5 1 47.91 102.24 16.33 o -21 5 1 42.66 54.11 11.47 o -19 5 1 435.92 401.60 16.33 o -17 5 1 181.23 201.66 18.71 o -15 5 1 59.10 68.19 6.35 o -13 5 1 3.41 4.98 5.16 o -11 5 1 19.66 20.92 5.71 o -9 5 1 1683.15 1660.64 34.27 o -7 5 1 2560.31 2650.35 64.24 o -5 5 1 2125.41 2120.79 72.39 o -3 5 1 811.67 904.86 34.07 o -1 5 1 574.90 678.86 15.37 o 1 5 1 7376.54 7093.55 145.61 o 3 5 1 607.80 524.37 17.84 o 5 5 1 294.86 337.24 11.96 o 7 5 1 2350.51 2602.15 39.00 o 9 5 1 1141.71 1174.56 29.96 o 11 5 1 136.06 139.97 9.90 o 13 5 1 646.90 640.20 19.41 o 15 5 1 57.16 40.60 8.61 o 17 5 1 460.03 483.35 14.99 o 19 5 1 952.55 976.80 27.85 o 21 5 1 59.54 81.41 14.94 o -22 6 1 22.09 44.04 10.93 o -20 6 1 91.62 70.21 10.45 o -18 6 1 123.59 136.16 12.21 o -16 6 1 1112.34 1144.68 31.35 o -14 6 1 182.63 153.96 10.24 o -12 6 1 692.74 694.82 18.11 o -10 6 1 1170.62 1235.92 27.79 o -8 6 1 311.65 326.77 16.77 o -6 6 1 462.99 433.66 18.86 o -4 6 1 5383.42 5529.97 143.80 o -2 6 1 1497.86 1643.42 46.32 o 0 6 1 7225.28 7076.60 175.44 o 2 6 1 10188.58 10624.17 238.27 o 4 6 1 727.67 773.85 25.84 o 6 6 1 119.01 124.31 5.05 o 8 6 1 301.65 351.33 9.39 o 10 6 1 759.92 703.70 20.52 o 12 6 1 950.08 959.79 21.25 o 14 6 1 947.00 917.12 34.89 o 16 6 1 768.24 661.92 19.37 o 18 6 1 348.66 394.88 14.09 o 20 6 1 380.50 339.16 12.99 o -21 7 1 22.75 75.37 18.36 o -19 7 1 270.82 256.72 14.06 o -17 7 1 316.20 305.64 12.62 o -15 7 1 1550.45 1614.60 39.10 o -13 7 1 1232.93 1222.06 32.22 o -11 7 1 49.10 59.66 8.21 o -9 7 1 2324.20 2185.15 51.08 o -7 7 1 3722.54 3568.62 89.41 o -5 7 1 946.90 908.84 19.81 o -3 7 1 257.83 305.75 15.47 o -1 7 1 11944.33 12328.54 242.33 o 1 7 1 3706.85 3984.64 86.76 o 3 7 1 946.16 892.87 19.62 o 5 7 1 2747.81 2756.19 51.85 o 7 7 1 1878.97 1881.08 35.83 o 9 7 1 1404.20 1396.08 26.35 o 11 7 1 3469.05 3503.79 78.87 o 13 7 1 36.03 45.44 8.25 o 15 7 1 299.62 323.96 20.22 o 17 7 1 480.24 437.90 12.18 o 19 7 1 118.91 142.07 11.65 o 21 7 1 216.02 229.06 17.53 o -20 8 1 570.06 569.22 23.40 o -18 8 1 585.39 605.62 22.17 o -16 8 1 3715.13 3941.46 125.90 o -14 8 1 182.91 138.57 6.28 o -12 8 1 1093.04 1071.50 33.71 o -10 8 1 2262.00 2298.00 69.10 o -8 8 1 1365.56 1277.88 28.28 o -6 8 1 333.88 297.25 7.45 o -4 8 1 6696.90 6813.08 224.76 o -2 8 1 365.11 341.12 16.97 o 0 8 1 2325.03 2111.57 35.71 o 2 8 1 966.76 959.19 18.72 o 4 8 1 3555.79 3499.53 72.06 o 6 8 1 309.06 291.27 12.56 o 8 8 1 1056.62 1085.18 22.41 o 10 8 1 1860.14 1783.51 37.50 o 12 8 1 3094.21 3082.39 77.67 o 14 8 1 92.94 101.27 9.03 o 16 8 1 618.00 498.34 19.53 o 18 8 1 11.50 20.12 8.13 o 20 8 1 10.46 26.27 8.25 o -19 9 1 11.74 15.18 8.00 o -17 9 1 223.97 243.93 15.17 o -15 9 1 222.11 209.71 8.58 o -13 9 1 59.95 59.24 9.43 o -11 9 1 188.78 179.00 5.91 o -9 9 1 200.52 189.01 6.66 o -7 9 1 1625.16 1662.44 38.96 o -5 9 1 5181.10 5106.92 167.00 o -3 9 1 2025.03 2142.22 69.03 o -1 9 1 193.12 174.89 6.48 o 1 9 1 2428.12 2211.01 59.45 o 3 9 1 653.24 604.73 27.96 o 5 9 1 535.35 609.62 15.80 o 7 9 1 85.26 85.95 4.38 o 9 9 1 2961.16 3001.45 76.37 o 11 9 1 1253.12 1231.46 44.38 o 13 9 1 136.59 108.55 10.46 o 15 9 1 621.77 591.14 17.80 o 17 9 1 92.21 103.69 7.73 o 19 9 1 14.70 44.01 10.60 o -18 10 1 550.05 559.63 20.33 o -16 10 1 45.29 56.42 6.49 o -14 10 1 104.70 72.25 6.57 o -12 10 1 132.57 143.53 6.94 o -10 10 1 1847.34 1808.18 41.42 o -8 10 1 1592.27 1580.19 40.40 o -6 10 1 3535.21 3383.74 94.60 o -4 10 1 1668.54 1757.45 67.60 o -2 10 1 1102.72 1098.22 41.56 o 0 10 1 3083.62 3280.84 65.25 o 2 10 1 350.70 380.03 8.64 o 4 10 1 287.99 240.32 9.29 o 6 10 1 1149.54 1190.22 31.21 o 8 10 1 337.08 313.75 12.69 o 10 10 1 156.58 168.47 5.64 o 12 10 1 1307.48 1273.24 37.12 o 14 10 1 471.78 440.82 15.48 o 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-19 3 22 289.42 254.73 15.55 o -17 3 22 138.93 122.96 12.59 o -15 3 22 297.77 311.87 18.77 o -13 3 22 301.60 314.29 18.30 o -11 3 22 113.93 113.75 12.78 o -16 4 22 332.43 306.15 29.68 o -14 4 22 463.37 440.30 17.90 o -12 4 22 207.08 217.35 22.52 o