#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201550.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_2201550_Fobs loop_ _publ_author_name 'Doi, Mitsunobu' 'Asano, Akiko' _publ_section_title ; cis,cis-Ceratospongamide monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o834 _journal_page_last o836 _journal_volume 58 _journal_year 2002 _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 113.728 _cell_angle_gamma 90.000 _cell_length_a 12.0368 _cell_length_b 13.2390 _cell_length_c 14.1583 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.7504 _[local]_cod_data_source_file ob6144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ceratospongamide: C41H48N7O6S.H2O (767.93) P21 100K APEX MPD/SHLEXD CC86.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.50 _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 3 -17 0 32.37 69.34 41.33 o 2 -16 0 179.31 154.73 40.99 o 3 -16 0 104.68 63.19 37.92 o 4 -16 0 10.57 -12.64 35.87 o 5 -16 0 84.30 127.07 44.75 o 1 -15 0 68.23 70.02 33.13 o 2 -15 0 6.53 -12.98 31.43 o 3 -15 0 60.80 86.08 36.55 o 4 -15 0 54.59 95.30 37.92 o 5 -15 0 25.11 24.25 37.92 o 6 -15 0 1.60 -1.02 35.87 o 0 -14 0 43.46 25.62 26.30 o 1 -14 0 46.42 39.73 25.62 o 2 -14 0 95.42 156.44 35.87 o 3 -14 0 264.62 371.29 48.85 o 4 -14 0 85.56 129.12 37.92 o 5 -14 0 17.29 10.93 34.50 o 6 -14 0 24.73 -20.84 34.50 o 7 -14 0 14.78 -34.50 34.50 o 1 -13 0 27.05 -15.03 23.23 o 2 -13 0 6.77 14.72 17.24 o 3 -13 0 99.81 101.11 34.16 o 4 -13 0 24.68 46.80 32.79 o 5 -13 0 15.79 2.05 33.47 o 6 -13 0 86.91 71.73 39.28 o 7 -13 0 53.65 78.22 38.94 o 8 -13 0 264.59 309.47 49.19 o 1 -12 0 430.81 468.30 44.75 o 2 -12 0 588.11 591.60 37.99 o 3 -12 0 67.83 60.25 19.81 o 4 -12 0 394.97 496.99 52.26 o 5 -12 0 174.88 161.91 37.23 o 6 -12 0 40.77 40.65 34.84 o 7 -12 0 18.02 18.10 35.18 o 8 -12 0 85.43 62.85 43.04 o 9 -12 0 74.87 22.54 44.40 o 1 -11 0 1039.40 1082.25 43.93 o 2 -11 0 198.01 226.24 21.05 o 3 -11 0 142.86 129.08 18.78 o 4 -11 0 85.67 95.34 19.10 o 5 -11 0 364.76 432.44 48.16 o 6 -11 0 10.77 -1.71 30.40 o 7 -11 0 4.66 1.37 33.47 o 8 -11 0 19.21 -38.94 38.94 o 9 -11 0 155.91 162.59 48.16 o 10 -11 0 311.25 254.13 53.97 o 1 -10 0 72.70 55.69 13.39 o 2 -10 0 468.84 475.51 24.49 o 3 -10 0 40.89 54.72 12.34 o 4 -10 0 364.65 416.93 38.43 o 5 -10 0 14.59 31.51 17.63 o 6 -10 0 23.06 13.66 28.35 o 7 -10 0 22.10 24.94 33.13 o 8 -10 0 171.72 144.49 41.67 o 9 -10 0 63.34 47.48 41.33 o 10 -10 0 142.74 150.64 46.45 o 11 -10 0 4.59 3.07 43.04 o 1 -9 0 116.95 95.13 13.04 o 2 -9 0 366.55 386.91 20.35 o 3 -9 0 69.71 66.34 17.61 o 4 -9 0 756.51 825.02 46.80 o 5 -9 0 166.80 155.34 20.84 o 6 -9 0 702.75 697.29 55.34 o 7 -9 0 130.36 141.07 34.84 o 8 -9 0 13.34 28.69 32.79 o 9 -9 0 81.79 85.74 38.60 o 10 -9 0 244.03 273.94 48.16 o 11 -9 0 49.80 43.04 39.96 o 12 -9 0 38.31 11.96 43.72 o 1 -8 0 608.30 526.22 28.21 o 2 -8 0 1889.47 2033.18 95.22 o 3 -8 0 405.05 419.87 22.37 o 4 -8 0 74.39 83.94 12.02 o 5 -8 0 384.00 410.49 21.95 o 6 -8 0 864.83 896.81 55.34 o 7 -8 0 214.81 285.22 38.94 o 8 -8 0 323.32 292.39 42.36 o 9 -8 0 552.33 577.61 59.43 o 10 -8 0 140.90 123.99 39.96 o 11 -8 0 131.88 160.20 44.75 o 12 -8 0 195.71 183.77 46.45 o 13 -8 0 34.89 68.66 54.31 o 1 -7 0 565.93 536.93 28.10 o 2 -7 0 632.80 632.85 33.79 o 3 -7 0 63.14 62.48 16.02 o 4 -7 0 174.19 185.11 16.03 o 5 -7 0 535.70 549.13 34.09 o 6 -7 0 100.97 105.18 14.58 o 7 -7 0 440.32 393.36 39.90 o 8 -7 0 735.10 646.95 58.75 o 9 -7 0 450.87 405.11 47.48 o 10 -7 0 155.41 93.59 36.55 o 11 -7 0 48.20 -32.11 35.52 o 12 -7 0 65.53 158.15 44.40 o 13 -7 0 178.91 194.02 52.26 o 1 -6 0 2109.52 2023.27 90.83 o 2 -6 0 724.31 683.56 35.25 o 3 -6 0 126.18 154.18 11.47 o 4 -6 0 239.19 250.88 24.51 o 5 -6 0 606.97 607.28 33.02 o 6 -6 0 171.19 186.38 15.09 o 7 -6 0 370.63 410.74 23.35 o 8 -6 0 144.48 111.64 16.44 o 9 -6 0 185.65 212.46 35.87 o 10 -6 0 4.36 -22.54 29.38 o 11 -6 0 43.03 38.94 34.16 o 12 -6 0 96.84 100.77 40.99 o 1 -5 0 770.49 729.93 35.09 o 2 -5 0 868.22 734.38 63.87 o 3 -5 0 5618.35 5919.02 215.35 o 4 -5 0 690.70 644.83 28.25 o 5 -5 0 136.59 159.62 16.88 o 6 -5 0 870.60 928.77 38.81 o 7 -5 0 441.97 503.45 41.54 o 8 -5 0 745.09 651.00 58.24 o 9 -5 0 688.41 575.53 62.85 o 10 -5 0 136.04 113.75 33.13 o 11 -5 0 209.28 298.54 45.09 o 12 -5 0 34.15 61.14 39.62 o 1 -4 0 1102.50 965.98 44.50 o 2 -4 0 4214.40 4297.56 194.10 o 3 -4 0 435.41 387.60 17.83 o 4 -4 0 492.00 513.36 32.12 o 5 -4 0 2288.54 2308.00 85.59 o 6 -4 0 180.66 204.03 14.57 o 7 -4 0 48.73 37.25 14.58 o 8 -4 0 498.52 421.04 28.86 o 9 -4 0 227.88 212.76 22.82 o 10 -4 0 30.67 30.76 19.08 o 11 -4 0 10.90 -29.38 29.38 o 1 -3 0 1389.79 1204.43 54.29 o 2 -3 0 3071.84 2839.82 103.79 o 3 -3 0 1949.42 1802.39 66.96 o 4 -3 0 857.62 780.21 31.88 o 5 -3 0 1195.43 1225.10 47.93 o 6 -3 0 792.54 719.80 37.67 o 7 -3 0 667.34 671.50 36.69 o 8 -3 0 71.11 57.35 16.06 o 9 -3 0 93.28 96.02 26.47 o 10 -3 0 313.96 309.92 34.33 o 11 -3 0 742.68 836.91 49.73 o 1 -2 0 809.59 748.90 35.14 o 2 -2 0 293.78 268.31 12.68 o 3 -2 0 2523.28 2481.12 90.47 o 4 -2 0 1389.07 1342.55 51.22 o 5 -2 0 43.23 48.19 13.32 o 6 -2 0 314.50 348.61 23.91 o 7 -2 0 113.39 89.60 27.33 o 8 -2 0 140.66 183.62 19.47 o 9 -2 0 231.85 237.05 22.34 o 10 -2 0 204.47 215.94 23.67 o 11 -2 0 209.92 234.32 37.57 o 12 -2 0 1.93 -17.42 31.77 o 1 -1 0 3033.69 2892.73 104.52 o 2 -1 0 2128.48 2102.40 77.30 o 3 -1 0 12854.90 13493.85 593.67 o 4 -1 0 233.30 248.74 28.86 o 5 -1 0 64.85 51.24 11.23 o 6 -1 0 882.41 844.08 42.30 o 7 -1 0 600.35 613.64 33.86 o 8 -1 0 475.10 552.46 52.77 o 9 -1 0 542.87 591.75 35.93 o 10 -1 0 139.46 124.95 29.89 o 11 -1 0 705.13 680.76 62.51 o 12 -1 0 212.48 194.02 39.28 o 13 -1 0 35.44 52.94 36.89 o 1 0 0 363.08 405.11 27.33 o 2 0 0 230.05 234.13 13.02 o 3 0 0 8819.69 8704.45 383.53 o 4 0 0 2.18 -8.55 8.55 o 5 0 0 34.67 10.98 9.89 o 6 0 0 5646.97 5978.30 265.61 o 7 0 0 8.23 11.17 11.23 o 8 0 0 19.99 5.82 12.88 o 9 0 0 170.99 163.22 19.39 o 10 0 0 351.93 347.38 41.67 o 11 0 0 22.52 73.44 30.74 o 12 0 0 7.51 39.28 32.11 o 13 0 0 34.32 -35.18 36.21 o 14 0 0 46.97 -23.23 38.60 o 1 1 0 3024.45 2981.19 132.02 o 2 1 0 2134.32 2162.04 95.55 o 3 1 0 12865.65 13892.89 610.91 o 4 1 0 241.51 272.05 17.07 o 5 1 0 60.41 81.25 11.27 o 6 1 0 885.04 926.94 45.63 o 7 1 0 586.50 631.87 34.17 o 8 1 0 468.30 517.08 30.88 o 9 1 0 547.50 591.27 52.26 o 10 1 0 133.12 140.05 30.74 o 11 1 0 710.08 775.04 67.97 o 12 1 0 215.36 244.57 42.70 o 13 1 0 34.44 41.67 36.89 o 14 1 0 184.67 122.63 43.04 o 0 2 0 14709.64 13644.63 865.21 o 1 2 0 830.94 804.76 53.29 o 2 2 0 305.03 260.86 33.30 o 3 2 0 2521.02 2488.38 112.66 o 4 2 0 1412.48 1409.65 64.73 o 5 2 0 41.62 41.64 9.93 o 6 2 0 313.44 376.80 25.28 o 7 2 0 115.68 110.07 17.93 o 8 2 0 139.42 169.24 35.35 o 9 2 0 232.36 198.11 31.43 o 10 2 0 203.29 221.68 36.21 o 11 2 0 210.57 170.45 36.21 o 12 2 0 1.61 35.52 32.11 o 13 2 0 187.31 63.19 36.89 o 14 2 0 89.18 58.75 39.28 o 1 3 0 1390.60 1249.49 82.32 o 2 3 0 3088.71 2991.02 133.33 o 3 3 0 1930.39 1798.59 81.99 o 4 3 0 845.71 788.43 38.12 o 5 3 0 1214.75 1293.18 60.24 o 6 3 0 779.42 785.74 39.43 o 7 3 0 665.72 760.78 39.19 o 8 3 0 75.89 75.49 22.54 o 9 3 0 99.87 104.18 26.98 o 10 3 0 303.21 269.50 37.57 o 11 3 0 737.94 681.79 63.87 o 12 3 0 149.99 70.36 34.84 o 13 3 0 13.42 -12.30 32.79 o 14 3 0 63.71 43.72 38.94 o 0 4 0 138.52 127.41 15.03 o 1 4 0 1128.25 1041.81 70.36 o 2 4 0 4238.92 4441.52 284.19 o 3 4 0 435.03 354.36 40.31 o 4 4 0 479.03 534.70 44.06 o 5 4 0 2283.61 2247.92 154.05 o 6 4 0 178.03 204.29 16.17 o 7 4 0 48.27 35.87 19.47 o 8 4 0 495.58 465.91 44.40 o 9 4 0 227.92 270.19 35.52 o 10 4 0 30.42 -16.40 25.28 o 11 4 0 11.32 -7.51 29.03 o 12 4 0 14.16 0.68 32.45 o 13 4 0 372.38 298.54 47.14 o 1 5 0 768.10 748.40 53.29 o 2 5 0 874.53 795.87 57.04 o 3 5 0 5585.94 5967.69 383.59 o 4 5 0 702.37 662.50 33.61 o 5 5 0 143.33 129.12 22.20 o 6 5 0 852.41 918.16 70.71 o 7 5 0 447.01 475.82 46.11 o 8 5 0 747.35 780.16 62.85 o 9 5 0 694.54 615.52 56.02 o 10 5 0 133.64 149.27 33.82 o 11 5 0 210.79 165.66 37.57 o 12 5 0 35.95 -5.81 31.77 o 13 5 0 22.08 58.75 33.82 o 0 6 0 1548.94 1470.15 97.69 o 1 6 0 2081.19 2090.79 136.97 o 2 6 0 722.97 705.36 51.24 o 3 6 0 122.33 109.65 19.47 o 4 6 0 230.85 214.51 25.62 o 5 6 0 603.35 630.89 50.89 o 6 6 0 175.99 157.13 25.96 o 7 6 0 375.72 385.64 40.31 o 8 6 0 142.75 142.44 27.33 o 9 6 0 185.92 234.32 35.52 o 10 6 0 4.21 -25.62 25.62 o 11 6 0 43.72 54.65 32.45 o 12 6 0 99.14 68.66 33.47 o 13 6 0 53.09 50.89 33.82 o 1 7 0 562.89 612.11 46.45 o 2 7 0 638.60 684.52 50.21 o 3 7 0 65.38 54.99 16.74 o 4 7 0 179.85 209.73 25.62 o 5 7 0 541.60 435.51 43.72 o 6 7 0 105.62 77.88 23.57 o 7 7 0 450.55 458.74 45.77 o 8 7 0 730.48 733.37 63.53 o 9 7 0 439.66 464.54 49.87 o 10 7 0 149.15 167.03 36.89 o 11 7 0 50.97 14.69 29.72 o 12 7 0 66.28 50.21 32.11 o 0 8 0 1002.44 967.69 67.97 o 1 8 0 600.92 583.41 45.77 o 2 8 0 1869.57 1999.93 132.87 o 3 8 0 400.75 407.84 36.55 o 4 8 0 75.81 73.44 21.18 o 5 8 0 387.67 275.65 35.87 o 6 8 0 869.95 786.99 67.97 o 7 8 0 218.27 218.61 33.47 o 8 8 0 323.94 297.17 40.65 o 9 8 0 553.03 507.58 54.99 o 10 8 0 139.98 165.66 41.33 o 11 8 0 133.03 113.40 36.89 o 12 8 0 196.24 126.73 37.57 o 1 9 0 116.40 120.58 21.52 o 2 9 0 369.68 365.49 35.18 o 3 9 0 67.02 53.63 20.15 o 4 9 0 763.01 779.14 64.56 o 5 9 0 172.74 166.35 28.35 o 6 9 0 715.82 691.35 61.48 o 7 9 0 123.78 134.24 32.11 o 8 9 0 12.22 -4.10 29.03 o 9 9 0 83.19 96.67 36.89 o 10 9 0 240.98 247.64 47.48 o 11 9 0 50.31 54.99 40.65 o 0 10 0 603.46 591.95 48.50 o 1 10 0 68.49 87.79 21.52 o 2 10 0 456.14 491.19 43.38 o 3 10 0 37.13 6.15 20.84 o 4 10 0 371.54 371.29 40.99 o 5 10 0 16.08 27.67 24.59 o 6 10 0 21.33 51.58 28.35 o 7 10 0 22.86 21.86 29.38 o 8 10 0 173.57 198.11 40.31 o 9 10 0 63.89 84.71 38.94 o 10 10 0 142.86 171.13 46.45 o 11 10 0 4.39 -1.71 41.33 o 1 11 0 1042.86 1055.81 77.54 o 2 11 0 200.44 178.99 29.38 o 3 11 0 146.63 98.72 26.98 o 4 11 0 83.99 76.85 28.35 o 5 11 0 373.97 435.17 46.45 o 6 11 0 11.57 9.91 28.69 o 7 11 0 5.41 -2.05 31.08 o 8 11 0 19.22 50.55 35.52 o 9 11 0 150.92 237.74 47.48 o 10 11 0 306.68 338.16 53.97 o 1 12 0 428.66 382.57 40.99 o 2 12 0 579.22 677.69 54.65 o 3 12 0 67.75 113.40 29.38 o 4 12 0 402.16 455.32 48.16 o 5 12 0 174.26 221.00 38.26 o 6 12 0 41.21 51.92 32.79 o 7 12 0 17.48 -30.74 30.74 o 8 12 0 85.29 21.18 38.60 o 9 12 0 74.59 49.87 43.04 o 1 13 0 27.51 -5.12 25.96 o 2 13 0 6.85 -17.76 24.94 o 3 13 0 99.15 131.51 33.47 o 4 13 0 26.49 -20.15 30.06 o 5 13 0 17.22 -31.08 31.08 o 6 13 0 84.08 20.49 35.87 o 7 13 0 51.50 23.57 39.62 o 8 13 0 265.62 230.22 47.82 o 9 13 0 22.75 -43.04 43.04 o 2 14 0 92.01 99.74 35.18 o 3 14 0 267.61 220.66 40.99 o 4 14 0 86.77 119.89 37.57 o 5 14 0 17.52 -33.13 33.13 o 6 14 0 24.00 -34.84 36.89 o 7 14 0 14.75 11.61 39.96 o 8 14 0 15.06 -42.01 42.01 o 4 15 0 52.41 3.42 38.94 o 5 15 0 24.00 -12.98 38.94 o 6 15 0 2.15 -38.60 38.60 o 7 15 0 24.98 19.13 43.04 o 6 16 0 45.73 46.11 52.94 o -4 -17 1 1.03 -20.15 41.33 o -3 -17 1 3.57 53.97 43.38 o 2 -17 1 20.72 48.50 37.23 o 3 -17 1 26.08 38.26 41.67 o -5 -16 1 18.38 0.68 37.92 o -4 -16 1 65.60 77.88 38.60 o -3 -16 1 172.48 227.49 45.77 o 0 -16 1 299.71 317.32 46.80 o 1 -16 1 131.79 134.58 38.26 o 2 -16 1 25.21 54.65 38.26 o 3 -16 1 87.27 106.91 39.28 o 4 -16 1 37.31 17.42 37.92 o -6 -15 1 6.66 -26.30 35.52 o -5 -15 1 129.93 249.01 47.14 o -4 -15 1 20.80 5.81 34.84 o -3 -15 1 2.57 -26.30 31.43 o -2 -15 1 94.43 111.70 35.87 o 0 -15 1 76.49 84.37 30.40 o 1 -15 1 10.50 -14.31 19.73 o 2 -15 1 27.95 46.45 32.79 o 3 -15 1 45.91 72.76 37.92 o 4 -15 1 20.11 37.57 37.57 o 5 -15 1 38.29 -32.79 34.50 o 6 -15 1 29.17 19.47 39.62 o -8 -14 1 23.80 36.89 38.94 o -7 -14 1 45.72 44.06 37.92 o -6 -14 1 52.72 81.30 38.26 o -5 -14 1 95.58 140.73 39.62 o -4 -14 1 173.95 255.84 44.75 o -3 -14 1 191.02 244.23 40.31 o -2 -14 1 41.66 30.06 29.72 o -1 -14 1 113.94 131.17 32.79 o 1 -14 1 78.14 98.79 21.43 o 2 -14 1 41.76 -0.68 18.80 o 3 -14 1 88.24 93.59 38.60 o 4 -14 1 28.97 12.30 33.82 o 5 -14 1 110.28 200.51 43.38 o 6 -14 1 54.29 35.18 35.18 o 7 -14 1 12.71 -2.05 36.55 o -9 -13 1 87.08 164.98 44.06 o -8 -13 1 236.29 356.26 51.24 o -7 -13 1 36.73 43.38 36.89 o -6 -13 1 23.84 -11.96 34.50 o -5 -13 1 11.76 -5.81 32.45 o -4 -13 1 83.42 140.39 35.18 o -3 -13 1 224.33 262.67 39.28 o -2 -13 1 11.09 13.66 26.30 o -1 -13 1 85.12 90.52 29.38 o 0 -13 1 50.80 60.81 23.23 o 1 -13 1 93.80 63.12 18.28 o 2 -13 1 31.54 31.70 18.04 o 3 -13 1 42.97 57.45 19.65 o 4 -13 1 53.86 44.75 33.47 o 5 -13 1 140.54 130.14 38.94 o 6 -13 1 64.68 72.07 36.21 o 7 -13 1 92.20 25.96 35.87 o 8 -13 1 73.05 92.23 49.87 o -10 -12 1 22.68 -23.57 42.70 o -9 -12 1 4.07 14.69 40.99 o -8 -12 1 154.90 264.38 46.80 o -7 -12 1 17.12 -33.13 33.13 o -6 -12 1 101.15 154.39 39.28 o -5 -12 1 178.04 222.71 39.28 o -4 -12 1 270.94 272.58 38.94 o -3 -12 1 516.99 592.64 54.31 o -2 -12 1 746.95 728.26 120.24 o -1 -12 1 290.56 335.77 39.62 o 0 -12 1 89.22 95.54 14.57 o 1 -12 1 696.11 769.18 34.85 o 2 -12 1 135.28 134.85 19.40 o 3 -12 1 15.35 35.42 17.39 o 4 -12 1 80.17 80.90 22.54 o 5 -12 1 145.82 194.02 40.31 o 6 -12 1 129.28 115.45 37.57 o 7 -12 1 15.01 30.40 40.31 o 8 -12 1 57.78 138.34 46.45 o 9 -12 1 94.43 147.22 49.87 o -11 -11 1 65.37 94.28 50.21 o -10 -11 1 0.34 -39.96 39.96 o -9 -11 1 193.44 182.06 47.14 o -8 -11 1 19.74 38.60 39.62 o -7 -11 1 86.27 46.45 34.84 o -6 -11 1 283.48 339.53 45.43 o -5 -11 1 90.30 62.17 30.74 o -4 -11 1 22.01 18.10 26.64 o -3 -11 1 91.72 100.08 18.58 o -2 -11 1 4.02 -11.27 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