#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200823.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_2200823_Fobs loop_ _publ_author_name 'Doi, Mitsunobu' 'Yumiba, Aiko' 'Asano, Akiko' _publ_section_title ; The cis,cis-proline isomer of ceratospongamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o62 _journal_page_last o64 _journal_volume 58 _journal_year 2002 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.8053 _cell_length_b 12.8052 _cell_length_c 54.0132 _exptl_crystal_F_000 3264.00 _reflns_d_resolution_high 0.9301 _[local]_cod_data_source_file bt6093Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ceratospongamide: C41H49N7O6S P4/mmm AFC spot-upper' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.28 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 2 0 44.34 0.68 2.58 o 3 3 0 3551.71 3312.26 0.90 o 1 4 0 251.47 386.48 3.92 o 3 4 0 160.49 232.80 8.14 o 4 4 0 10182.16 10333.19 0.87 o 1 5 0 121.57 104.62 14.92 o 2 5 0 5446.06 5409.25 0.90 o 3 5 0 3087.48 2788.21 1.57 o 4 5 0 278.48 299.69 12.51 o 5 5 0 10.81 -10.66 333.31 o 0 6 0 8365.23 8442.71 0.98 o 1 6 0 968.32 880.59 3.26 o 2 6 0 4275.13 4559.95 1.55 o 3 6 0 376.00 326.19 12.76 o 4 6 0 950.65 1012.78 7.21 o 5 6 0 3722.74 3641.39 3.52 o 6 6 0 113.26 135.48 66.73 o 1 7 0 10116.84 9795.02 1.68 o 2 7 0 4204.66 4202.32 2.52 o 3 7 0 150.97 133.36 40.20 o 4 7 0 569.67 424.74 19.05 o 5 7 0 0.73 69.87 107.62 o 6 7 0 1271.30 1450.70 8.57 o 7 7 0 172.91 256.51 54.83 o 1 8 0 1744.24 1715.27 5.52 o 2 8 0 100.63 67.60 100.78 o 3 8 0 10.28 142.25 56.45 o 4 8 0 231.14 206.41 40.91 o 5 8 0 849.13 947.97 11.80 o 6 8 0 5.36 81.65 140.80 o 7 8 0 47.40 -70.33 167.77 o 8 8 0 166.81 227.95 59.43 o 1 9 0 283.33 220.28 45.70 o 2 9 0 0.96 -97.05 48.52 o 3 9 0 1151.88 1043.75 12.39 o 4 9 0 591.39 544.00 22.68 o 5 9 0 207.69 141.25 94.85 o 6 9 0 2544.05 2298.06 11.42 o 7 9 0 492.94 418.30 36.19 o 9 9 0 361.08 277.32 46.35 o 0 10 0 120.75 37.05 315.37 o 1 10 0 341.34 303.95 36.33 o 2 10 0 952.01 909.12 16.39 o 3 10 0 0.41 157.36 67.95 o 4 10 0 36.94 26.78 612.87 o 5 10 0 283.77 255.58 83.11 o 6 10 0 66.70 111.17 107.29 o 7 10 0 269.68 30.02 465.83 o 8 10 0 4.13 -53.28 198.51 o 9 10 0 84.49 201.61 49.23 o 1 11 0 11.59 33.14 448.65 o 2 11 0 4.06 213.01 86.58 o 3 11 0 2.09 -81.17 40.58 o 4 11 0 26.50 -40.20 233.92 o 5 11 0 2.12 -130.83 65.42 o 6 11 0 36.99 77.35 156.12 o 7 11 0 37.66 133.55 85.00 o 8 11 0 0.08 14.55 629.76 o 0 12 0 511.57 513.59 25.30 o 1 12 0 24.66 5.27 1905.05 o 2 12 0 746.55 687.35 19.79 o 3 12 0 190.84 -111.31 134.25 o 4 12 0 37.56 -132.98 66.49 o 5 12 0 1.06 27.79 386.91 o 6 12 0 1.23 -100.77 94.58 o 1 13 0 2.52 122.86 96.70 o 2 13 0 41.36 -147.52 140.06 o 3 13 0 56.64 93.30 121.37 o 4 13 0 0.04 40.84 240.65 o 0 1 1 16670.30 24195.60 3005.16 o 1 1 1 531.87 170.14 95.24 o 0 2 1 22699.65 38349.03 3483.17 o -1 3 1 14995.32 14471.08 0.23 o 1 3 1 15035.63 15089.76 0.22 o 3 3 1 10781.38 10577.30 485.19 o -3 4 1 3946.06 4054.75 0.89 o -2 4 1 5765.61 5502.05 0.65 o -1 4 1 5274.38 4879.77 0.58 o 0 4 1 90.35 -89.82 44.91 o 1 4 1 4711.43 4190.32 0.66 o 2 4 1 5341.23 5484.12 0.61 o 3 4 1 3794.03 3867.32 0.87 o 4 4 1 32.40 -113.61 83.39 o -4 5 1 621.92 652.45 6.82 o -3 5 1 3593.62 3569.16 1.33 o -1 5 1 1233.97 1168.00 1.85 o 0 5 1 12867.24 13541.39 147.96 o 1 5 1 1294.32 1433.26 1.66 o 3 5 1 3706.51 3755.49 1.43 o 4 5 1 750.02 830.74 5.09 o 5 5 1 18.86 83.67 48.64 o -5 6 1 167.02 227.45 29.41 o -4 6 1 5442.63 5517.98 2.01 o -3 6 1 564.85 448.35 9.78 o -2 6 1 1340.45 1179.44 3.87 o -1 6 1 332.22 284.92 9.71 o 0 6 1 2963.73 2854.63 127.51 o 1 6 1 368.09 415.46 6.83 o 2 6 1 1601.93 1820.90 2.65 o 3 6 1 523.76 691.99 6.67 o 4 6 1 5293.99 5133.04 2.32 o 5 6 1 168.55 161.67 44.24 o 6 6 1 149.09 177.31 73.75 o -6 7 1 390.88 257.85 39.38 o -5 7 1 1074.24 1232.23 7.42 o -4 7 1 623.89 679.33 11.86 o -3 7 1 953.97 1087.64 5.94 o -2 7 1 1625.62 1644.23 4.15 o -1 7 1 4436.46 4862.20 2.27 o 0 7 1 93.06 128.69 73.53 o 1 7 1 4279.92 4440.13 2.58 o 2 7 1 1616.25 1536.55 4.50 o 3 7 1 909.11 914.95 6.72 o 4 7 1 542.05 506.28 16.51 o 5 7 1 1146.01 993.75 10.07 o 6 7 1 371.79 89.05 119.29 o 7 7 1 953.39 948.88 25.26 o -7 8 1 110.20 96.49 135.19 o -6 8 1 561.02 440.79 29.71 o -5 8 1 234.76 40.98 245.16 o -4 8 1 316.25 -8.68 898.46 o -2 8 1 567.86 626.65 12.32 o -1 8 1 2833.53 2681.41 4.27 o 0 8 1 60.17 -273.79 185.15 o 1 8 1 2822.16 3199.85 3.65 o 3 8 1 901.35 1051.52 9.07 o 4 8 1 324.92 176.56 47.58 o 5 8 1 288.76 323.15 31.12 o 6 8 1 608.98 624.16 20.48 o 7 8 1 111.63 74.38 183.49 o 8 8 1 1.73 -131.74 65.87 o -8 9 1 6.47 28.74 382.98 o -7 9 1 166.05 90.12 169.79 o -6 9 1 45.12 -11.88 1383.22 o -5 9 1 249.04 -1.40 7513.08 o -4 9 1 443.13 133.60 87.32 o -3 9 1 1025.28 1262.06 9.47 o -2 9 1 363.31 400.54 23.25 o -1 9 1 254.06 191.34 46.87 o 0 9 1 189.18 191.04 65.71 o 1 9 1 226.73 279.95 31.83 o 2 9 1 372.89 463.15 19.94 o 3 9 1 1097.15 1179.11 10.79 o 4 9 1 442.73 255.44 49.17 o 5 9 1 242.81 21.51 592.73 o 6 9 1 48.00 232.77 80.81 o 7 9 1 153.44 48.76 323.13 o 8 9 1 2.71 147.54 77.78 o 9 9 1 156.96 161.24 66.02 o -9 10 1 172.59 70.60 157.09 o -8 10 1 186.15 163.73 76.48 o -7 10 1 92.00 -1.67 6549.37 o -6 10 1 11.53 -111.13 55.57 o -5 10 1 529.27 311.83 76.48 o -4 10 1 142.45 -3.27 4232.78 o -3 10 1 26.81 44.41 289.59 o -2 10 1 257.48 222.37 51.61 o -1 10 1 16.17 144.15 74.29 o 0 10 1 14.41 55.75 191.29 o 1 10 1 25.04 -119.34 87.79 o 2 10 1 222.08 226.85 54.70 o 3 10 1 35.91 -136.25 68.12 o 5 10 1 549.76 642.56 33.86 o 6 10 1 10.97 101.11 101.93 o 7 10 1 81.79 43.65 300.25 o 8 10 1 199.48 92.00 142.40 o 9 10 1 158.99 124.57 98.52 o -8 11 1 18.60 -11.80 616.34 o -7 11 1 12.16 -8.61 1156.19 o -6 11 1 50.97 42.71 266.30 o -5 11 1 262.36 156.41 81.59 o -4 11 1 28.01 -93.64 46.82 o -3 11 1 79.77 112.17 130.92 o -2 11 1 97.37 140.70 142.06 o -1 11 1 612.20 580.43 26.64 o 0 11 1 76.71 118.39 95.63 o 1 11 1 632.90 568.31 28.69 o 2 11 1 99.84 207.70 87.96 o 3 11 1 80.33 91.49 146.22 o 4 11 1 33.81 88.17 133.64 o 5 11 1 281.50 141.23 91.83 o 6 11 1 57.51 149.03 71.60 o 7 11 1 11.12 75.62 153.11 o 8 11 1 17.56 -121.98 60.99 o -6 12 1 50.72 -57.59 156.92 o -5 12 1 119.04 56.28 199.80 o -4 12 1 30.16 16.10 660.32 o -3 12 1 626.29 488.16 33.62 o -2 12 1 164.25 -115.63 57.82 o -1 12 1 177.46 111.62 105.69 o 0 12 1 10.34 154.46 53.56 o 1 12 1 185.19 103.41 138.50 o 2 12 1 153.47 179.47 70.88 o 3 12 1 611.36 625.12 25.27 o 4 12 1 31.04 99.03 104.31 o 5 12 1 101.47 21.58 578.56 o 6 12 1 53.68 153.91 64.69 o -4 13 1 11.26 -103.02 76.20 o -3 13 1 38.56 163.15 64.94 o -2 13 1 27.65 161.47 145.19 o -1 13 1 11.37 -125.92 83.16 o 0 13 1 211.55 213.95 41.60 o 1 13 1 15.48 130.45 86.45 o 2 13 1 27.83 137.93 172.49 o 3 13 1 33.11 129.89 83.42 o 4 13 1 10.22 -85.16 42.58 o 1 1 2 13258.35 9599.81 2152.86 o 0 2 2 13338.41 15965.70 1988.38 o 2 2 2 13824.98 14485.21 3017.17 o 3 3 2 1640.64 1381.64 98.96 o -1 4 2 6529.53 6735.13 0.56 o 0 4 2 16925.09 16717.39 201.21 o 1 4 2 6523.57 6991.93 0.56 o 4 4 2 839.14 876.67 74.16 o -4 5 2 2260.97 2085.55 2.82 o -3 5 2 645.66 628.35 4.50 o -2 5 2 1318.24 1290.22 2.04 o -1 5 2 6235.39 5945.11 0.75 o 1 5 2 6341.54 5878.98 0.77 o 2 5 2 1151.26 1246.05 2.31 o 3 5 2 635.30 691.01 4.53 o 4 5 2 2260.43 2229.20 2.58 o 5 5 2 369.32 286.76 47.43 o -4 6 2 1818.65 1890.23 3.77 o -3 6 2 418.48 474.53 9.03 o -2 6 2 560.66 443.33 9.04 o -1 6 2 2217.10 2298.86 1.87 o 1 6 2 2478.22 2271.95 2.08 o 2 6 2 546.16 601.39 6.13 o 4 6 2 1686.58 1876.82 4.17 o 5 6 2 2597.23 2656.30 4.16 o 6 6 2 4.04 -35.17 153.90 o -6 7 2 99.26 -26.79 296.29 o -5 7 2 46.72 107.06 69.08 o -4 7 2 226.17 132.68 69.11 o -2 7 2 280.70 262.96 21.58 o -1 7 2 5649.25 5573.44 2.03 o 0 7 2 597.24 338.78 88.72 o 1 7 2 5550.89 5258.20 2.06 o 2 7 2 275.29 363.25 15.06 o 3 7 2 184.35 61.36 97.53 o 4 7 2 239.93 -104.97 78.54 o 5 7 2 46.86 214.77 34.54 o 6 7 2 58.22 61.39 141.40 o 7 7 2 41.29 67.93 151.31 o -7 8 2 78.05 207.45 56.86 o -6 8 2 18.50 -39.87 240.94 o -5 8 2 370.38 458.36 20.45 o -4 8 2 1890.59 1849.47 6.96 o -3 8 2 1485.69 1392.97 7.72 o -2 8 2 4030.10 3894.54 3.39 o -1 8 2 78.12 181.49 48.55 o 0 8 2 1.40 -21.06 100.36 o 1 8 2 90.95 29.53 332.36 o 2 8 2 3837.74 3699.90 3.54 o 3 8 2 1383.33 1219.62 10.06 o 4 8 2 1863.44 1886.68 6.33 o 5 8 2 356.14 313.14 32.97 o 6 8 2 31.81 -92.85 107.21 o 7 8 2 77.99 125.17 107.79 o 8 8 2 70.23 -25.27 205.63 o -8 9 2 358.62 162.76 80.69 o -7 9 2 49.12 -96.51 137.30 o -6 9 2 291.80 289.30 74.01 o -5 9 2 114.74 79.10 150.18 o -4 9 2 39.72 -97.45 48.73 o -3 9 2 291.86 153.51 75.53 o -2 9 2 265.69 222.37 41.58 o -1 9 2 60.26 -116.10 58.05 o 0 9 2 525.36 547.67 39.22 o 1 9 2 75.02 -39.87 189.07 o 2 9 2 248.84 220.64 40.66 o 3 9 2 280.29 -97.75 100.16 o 4 9 2 35.27 135.98 86.66 o 5 9 2 148.59 -2.62 4043.03 o 6 9 2 336.95 266.55 78.20 o 7 9 2 59.25 257.35 55.45 o 8 9 2 358.84 248.94 54.15 o 9 9 2 3.89 -129.81 64.91 o -9 10 2 60.22 -29.24 295.86 o -8 10 2 177.04 -104.91 52.46 o -7 10 2 41.08 185.02 72.38 o -6 10 2 19.55 -95.18 47.59 o -5 10 2 585.05 610.79 33.49 o -4 10 2 832.65 768.72 22.64 o -3 10 2 523.27 541.27 25.36 o -2 10 2 651.03 503.10 27.31 o -1 10 2 1194.40 1198.68 12.45 o 0 10 2 996.53 841.36 102.28 o 1 10 2 1126.35 1285.88 11.17 o 2 10 2 644.64 680.87 18.99 o 3 10 2 494.50 214.59 70.05 o 4 10 2 811.14 739.92 24.36 o 5 10 2 517.22 622.67 30.68 o 6 10 2 21.05 -147.07 73.54 o 7 10 2 37.85 92.75 132.77 o 8 10 2 176.06 -61.99 170.69 o 9 10 2 59.45 157.43 69.52 o -8 11 2 19.31 -56.00 28.00 o -7 11 2 12.47 -109.21 97.21 o -6 11 2 26.94 -26.83 423.82 o -5 11 2 101.01 -64.38 164.65 o -4 11 2 49.41 -66.75 143.40 o -3 11 2 95.89 142.98 99.43 o -2 11 2 678.77 502.87 41.08 o -1 11 2 275.49 316.64 46.89 o 0 11 2 282.09 -173.98 260.82 o 1 11 2 260.54 367.71 43.47 o 2 11 2 718.42 833.31 24.18 o 3 11 2 98.08 239.04 55.61 o 4 11 2 54.87 56.98 205.37 o 5 11 2 111.71 -80.93 140.61 o 6 11 2 28.83 -28.24 378.49 o 7 11 2 7.50 -75.07 37.54 o 8 11 2 17.12 -119.02 66.09 o -6 12 2 164.91 160.53 63.10 o -5 12 2 60.38 25.01 471.62 o -4 12 2 221.32 231.90 50.14 o -3 12 2 74.00 136.82 102.79 o -2 12 2 167.03 98.95 130.88 o -1 12 2 28.20 136.63 79.05 o 0 12 2 542.50 817.04 76.41 o 1 12 2 27.24 146.29 82.42 o 2 12 2 178.61 -119.68 59.84 o 3 12 2 69.12 205.11 66.49 o 5 12 2 62.16 28.86 415.97 o 6 12 2 162.25 88.89 112.56 o -4 13 2 37.61 -12.30 642.38 o -3 13 2 120.09 158.08 60.51 o -2 13 2 65.40 231.33 92.71 o -1 13 2 4.36 11.36 1088.55 o 0 13 2 31.89 67.01 136.73 o 1 13 2 3.54 169.48 70.69 o 2 13 2 70.30 -6.02 2933.87 o 3 13 2 114.05 23.47 492.23 o 4 13 2 40.56 190.06 43.29 o 0 1 3 43010.07 29785.55 9000.07 o 0 2 3 1589.43 3497.11 701.17 o 2 2 3 7084.79 6639.62 1922.76 o 3 3 3 910.61 1105.69 139.50 o -3 4 3 3409.86 3465.26 0.94 o -2 4 3 10601.23 10502.27 0.53 o 0 4 3 348.91 291.64 22.86 o 3 4 3 3760.08 3926.24 0.88 o 4 4 3 211.60 385.83 48.58 o -4 5 3 4553.67 4312.89 1.79 o -3 5 3 1937.28 1894.24 2.05 o -2 5 3 2672.86 2318.37 1.48 o -1 5 3 514.90 549.45 3.32 o 0 5 3 304.26 429.72 80.10 o 1 5 3 479.53 461.19 4.37 o 2 5 3 2634.35 2725.23 1.30 o 4 5 3 4321.52 4396.53 1.76 o 5 5 3 43.54 124.59 29.89 o -5 6 3 1910.90 2228.33 3.74 o -4 6 3 1777.30 1490.83 4.86 o -3 6 3 80.02 146.64 26.32 o -2 6 3 2972.94 2856.59 1.98 o -1 6 3 2117.69 2376.29 2.19 o 0 6 3 18920.65 19053.21 147.82 o 1 6 3 2036.49 2093.32 2.21 o 2 6 3 2751.87 2636.37 2.20 o 3 6 3 96.48 110.21 38.21 o 4 6 3 1794.55 1838.17 4.19 o 5 6 3 1883.16 1925.73 5.13 o 6 6 3 1268.85 1379.01 108.60 o -6 7 3 760.37 682.55 15.27 o -5 7 3 375.78 338.56 24.40 o -4 7 3 377.03 422.33 27.99 o -3 7 3 786.08 999.93 6.47 o -2 7 3 1575.08 1744.42 4.06 o -1 7 3 3500.63 3571.38 2.61 o 0 7 3 20.13 14.84 86.68 o 1 7 3 3607.69 3483.32 2.75 o 2 7 3 1558.84 1819.51 3.77 o 3 7 3 853.00 888.17 8.33 o 4 7 3 379.15 290.15 46.47 o 5 7 3 343.73 501.61 16.08 o 6 7 3 784.53 786.05 15.64 o 7 7 3 1155.94 1040.36 68.37 o -7 8 3 39.99 132.60 92.40 o -6 8 3 994.36 1036.78 13.08 o -5 8 3 21.36 -81.35 40.67 o -4 8 3 362.06 321.33 27.16 o -3 8 3 920.13 1080.09 9.63 o -2 8 3 660.05 558.01 13.82 o -1 8 3 330.08 389.99 30.15 o 0 8 3 1167.44 1156.52 5.04 o 1 8 3 270.68 265.46 44.86 o 2 8 3 739.36 827.61 10.54 o 3 8 3 933.19 887.52 11.49 o 4 8 3 357.74 250.12 37.61 o 5 8 3 8.82 -97.81 48.90 o 6 8 3 951.34 945.07 13.94 o 7 8 3 60.73 138.24 92.95 o 8 8 3 7.39 177.94 57.81 o -8 9 3 161.18 116.86 101.31 o -7 9 3 265.42 185.66 85.65 o -6 9 3 148.24 -1.90 9207.69 o -5 9 3 188.74 171.91 68.47 o -3 9 3 320.94 360.64 27.64 o -2 9 3 250.68 346.03 26.86 o -1 9 3 196.08 216.49 37.36 o 0 9 3 357.27 326.67 18.08 o 1 9 3 162.26 219.65 38.56 o 2 9 3 254.78 218.30 45.08 o 3 9 3 325.17 181.76 65.70 o 4 9 3 83.86 127.90 87.38 o 5 9 3 177.89 131.07 86.28 o 6 9 3 158.62 -170.55 105.27 o 7 9 3 289.60 294.78 50.65 o 8 9 3 188.71 156.35 87.58 o 9 9 3 184.91 160.23 51.79 o -9 10 3 34.07 103.40 95.26 o -8 10 3 377.91 327.57 38.28 o -7 10 3 15.05 21.22 659.24 o -6 10 3 116.54 79.23 163.08 o -5 10 3 29.17 -99.77 153.94 o -4 10 3 426.05 266.78 67.64 o -3 10 3 220.53 238.82 58.78 o -2 10 3 704.08 764.94 16.29 o -1 10 3 33.52 -121.50 60.75 o 0 10 3 70.06 215.99 46.47 o 1 10 3 44.10 -109.04 102.10 o 3 10 3 240.67 341.57 39.63 o 4 10 3 373.53 161.22 123.86 o 5 10 3 36.99 209.83 78.97 o 6 10 3 104.55 80.55 165.80 o 7 10 3 18.02 151.25 91.12 o 8 10 3 355.54 355.70 37.67 o 9 10 3 41.64 -116.74 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