#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236587.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_2236587_Fobs loop_ _publ_author_name 'Siaka, Sohro' 'Soldatenkov, Anatoly T.' 'Malkova, Anastasia V.' 'Sorokina, Elena A.' 'Khrustalev, Victor N.' _publ_section_title ; 3-Methyl-1,2,3,4,5,6,1',2',3',4'-decahydrospiro[benz[f]isoquinoline-1,2'-naphthalen]-1'-one ; _journal_coeditor_code RK2383 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3230 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.037 _cell_angle_gamma 90.000 _cell_length_a 27.6446 _cell_length_b 8.1613 _cell_length_c 16.7414 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7581 _[local]_cod_data_source_file rk2383Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CAT1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.20 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 15853.58 14320.86 183.62 o 6 0 0 54287.27 53179.64 673.34 o 8 0 0 8224.18 7862.41 105.89 o 10 0 0 9.47 14.68 8.67 o 12 0 0 499.44 511.89 17.35 o 14 0 0 976.55 1024.80 34.06 o 16 0 0 57.74 6.48 15.29 o 18 0 0 3694.77 3839.80 78.93 o 20 0 0 4370.03 4501.29 91.79 o 22 0 0 712.06 759.49 47.25 o 24 0 0 870.66 849.74 41.50 o 26 0 0 94.59 75.17 32.15 o 28 0 0 86.22 107.90 27.14 o 30 0 0 147.40 79.76 36.26 o 32 0 0 458.23 506.68 53.82 o 1 1 0 11618.94 11915.74 261.42 o 3 1 0 4526.62 4187.27 46.59 o 5 1 0 48175.75 44030.07 417.78 o 7 1 0 16221.42 14932.10 146.23 o 9 1 0 4703.25 4286.86 48.16 o 11 1 0 904.55 833.31 18.64 o 13 1 0 1025.41 959.60 20.04 o 15 1 0 1143.03 1088.68 23.95 o 17 1 0 608.37 651.17 18.79 o 19 1 0 11.82 11.43 12.56 o 21 1 0 294.37 261.05 19.11 o 23 1 0 38.73 22.40 14.72 o 25 1 0 29.64 21.32 15.54 o 27 1 0 882.75 902.57 39.84 o 29 1 0 64.78 61.21 21.08 o 31 1 0 9.09 -19.86 19.86 o 0 2 0 30188.91 36607.44 642.63 o 2 2 0 8839.94 10273.09 114.54 o 4 2 0 18646.17 18923.48 199.07 o 6 2 0 0.01 -2.16 6.77 o 8 2 0 684.60 632.54 13.03 o 10 2 0 338.87 468.40 15.02 o 12 2 0 197.31 251.13 12.29 o 14 2 0 2485.76 2320.98 33.91 o 16 2 0 68.87 85.56 11.10 o 18 2 0 11.83 0.58 10.68 o 20 2 0 152.02 165.72 16.34 o 22 2 0 145.49 130.93 19.52 o 24 2 0 2.68 -15.52 15.52 o 26 2 0 101.02 97.36 20.75 o 28 2 0 99.86 83.90 21.58 o 30 2 0 143.07 158.78 29.69 o 32 2 0 5.28 -15.87 21.95 o 1 3 0 5052.73 5372.04 90.44 o 3 3 0 288.80 307.90 17.29 o 5 3 0 5044.77 5256.09 58.73 o 7 3 0 2962.46 2720.50 55.98 o 9 3 0 4141.39 3958.99 47.98 o 11 3 0 54.67 12.36 7.30 o 13 3 0 187.47 162.75 12.25 o 15 3 0 0.89 1.60 9.31 o 17 3 0 269.89 278.87 17.87 o 19 3 0 75.11 42.49 15.07 o 21 3 0 27.87 25.63 15.24 o 23 3 0 0.34 -1.86 17.27 o 25 3 0 86.66 110.74 20.99 o 27 3 0 216.90 216.73 25.22 o 29 3 0 88.32 93.44 23.16 o 31 3 0 66.90 71.24 23.61 o 0 4 0 383.12 525.82 20.33 o 2 4 0 428.17 556.02 18.49 o 4 4 0 680.50 798.35 39.10 o 6 4 0 654.59 717.78 27.41 o 8 4 0 2180.93 2210.60 33.23 o 10 4 0 51.32 73.78 10.94 o 12 4 0 3304.35 3120.51 43.06 o 14 4 0 1766.00 1873.48 36.45 o 16 4 0 210.12 214.31 20.81 o 18 4 0 2523.63 2377.89 64.88 o 20 4 0 12.40 25.21 15.55 o 22 4 0 318.99 405.42 23.60 o 24 4 0 358.30 375.08 26.96 o 26 4 0 19.27 16.85 19.46 o 28 4 0 0.66 -18.11 19.77 o 30 4 0 32.00 45.63 22.75 o 1 5 0 794.47 807.02 19.11 o 3 5 0 3.84 14.93 8.51 o 5 5 0 334.93 348.03 12.91 o 7 5 0 280.66 300.85 14.97 o 9 5 0 1.67 5.49 10.32 o 11 5 0 54.15 38.18 11.67 o 13 5 0 599.37 588.94 23.04 o 15 5 0 8.40 -13.50 13.50 o 17 5 0 562.21 477.71 41.51 o 19 5 0 886.14 828.72 29.56 o 21 5 0 308.05 331.11 22.85 o 23 5 0 101.15 101.59 27.96 o 25 5 0 19.90 36.56 19.94 o 27 5 0 27.84 17.71 20.84 o 29 5 0 3.45 153.82 59.82 o 0 6 0 7536.45 7217.27 109.34 o 2 6 0 755.82 766.78 19.85 o 4 6 0 171.13 172.45 14.39 o 6 6 0 1380.23 1365.65 28.87 o 8 6 0 78.43 67.76 13.21 o 10 6 0 245.75 260.86 18.37 o 12 6 0 264.49 282.37 17.89 o 14 6 0 664.53 676.17 26.38 o 16 6 0 925.24 915.58 30.55 o 18 6 0 93.73 67.10 17.13 o 20 6 0 736.48 721.13 39.03 o 22 6 0 241.25 247.02 22.99 o 24 6 0 178.89 224.46 26.01 o 26 6 0 232.54 310.79 28.63 o 1 7 0 3101.88 2911.44 60.12 o 3 7 0 21.56 52.05 14.30 o 5 7 0 18.89 10.58 15.73 o 7 7 0 571.28 501.44 24.76 o 9 7 0 2400.82 2097.76 38.82 o 11 7 0 1635.73 1489.15 33.14 o 13 7 0 133.19 105.58 17.97 o 15 7 0 1.36 -8.54 15.26 o 17 7 0 45.97 53.84 17.52 o 19 7 0 18.93 -3.06 16.99 o 21 7 0 8.31 -5.16 19.80 o 23 7 0 373.47 455.09 31.42 o 0 8 0 5317.54 5265.53 139.32 o 2 8 0 996.01 1002.96 31.89 o 4 8 0 22.98 9.53 14.28 o 6 8 0 4328.95 4195.16 61.17 o 8 8 0 28.15 26.67 16.06 o 10 8 0 51.83 28.67 16.60 o 12 8 0 342.01 280.51 24.30 o 14 8 0 52.01 71.88 20.22 o 16 8 0 26.86 33.75 19.66 o 18 8 0 1141.51 1110.90 45.82 o 20 8 0 127.57 138.81 24.18 o 1 9 0 56.62 54.90 22.37 o 3 9 0 25.72 30.19 21.40 o 5 9 0 317.05 354.92 51.60 o 7 9 0 408.58 337.03 30.22 o 9 9 0 567.24 544.65 27.71 o 11 9 0 78.98 83.67 20.96 o 13 9 0 102.75 111.23 22.48 o 15 9 0 73.01 113.80 23.04 o 17 9 0 568.77 657.84 35.82 o 0 10 0 103.93 121.01 38.66 o 2 10 0 1400.90 1527.22 52.75 o 4 10 0 844.67 856.18 47.49 o 6 10 0 870.33 908.61 65.99 o 8 10 0 6.95 -29.28 33.38 o 10 10 0 451.92 444.50 40.82 o -33 1 1 142.52 154.91 29.64 o -31 1 1 0.63 7.50 20.00 o -29 1 1 101.57 104.73 21.89 o -27 1 1 48.19 20.94 18.02 o -25 1 1 12.97 6.22 15.03 o -23 1 1 1.72 -2.90 14.25 o -21 1 1 43.02 34.23 14.05 o -19 1 1 1463.04 1486.22 28.05 o -17 1 1 1079.55 1112.04 23.33 o -15 1 1 331.27 358.44 14.06 o -13 1 1 1758.81 1809.18 27.81 o -11 1 1 5746.19 5565.58 61.32 o -9 1 1 247.34 254.67 10.01 o -7 1 1 42966.84 42777.65 406.73 o -5 1 1 70714.37 70003.09 626.71 o -3 1 1 11290.04 11682.83 106.66 o -1 1 1 23141.81 27758.25 407.31 o 1 1 1 16730.49 18480.85 176.91 o 3 1 1 462.37 451.20 11.98 o 5 1 1 3981.05 3383.46 34.92 o 7 1 1 6502.92 6074.89 64.19 o 9 1 1 1509.09 1429.34 22.45 o 11 1 1 9.74 2.22 8.04 o 13 1 1 1232.39 1252.71 23.14 o 15 1 1 3590.54 3632.70 47.08 o 17 1 1 219.42 215.88 16.25 o 19 1 1 474.17 472.52 25.80 o 21 1 1 108.41 109.81 16.06 o 23 1 1 1643.87 1693.43 38.90 o 25 1 1 0.10 22.59 17.52 o 27 1 1 46.60 54.25 19.94 o 29 1 1 0.67 22.22 19.88 o 31 1 1 58.49 58.63 23.30 o -32 2 1 1.84 -2.66 21.46 o -30 2 1 464.13 427.81 30.49 o -28 2 1 52.90 40.85 20.24 o -26 2 1 2.81 -4.04 17.52 o -24 2 1 256.29 207.32 21.57 o -22 2 1 194.80 157.26 19.86 o -20 2 1 722.33 724.60 22.13 o -18 2 1 1519.36 1480.53 28.13 o -16 2 1 75.00 54.60 10.53 o -14 2 1 1081.07 1084.89 21.87 o -12 2 1 12201.56 11378.18 117.22 o -10 2 1 4260.30 4402.63 78.55 o -8 2 1 813.40 753.40 16.05 o -6 2 1 17192.09 16142.54 158.30 o -4 2 1 18249.24 17777.97 229.79 o -2 2 1 8212.06 8030.27 121.28 o 0 2 1 5.81 18.96 13.10 o 2 2 1 1791.10 1786.58 24.17 o 4 2 1 160.84 210.38 8.06 o 6 2 1 7319.57 6502.78 63.94 o 8 2 1 923.39 819.09 32.25 o 10 2 1 903.78 771.97 21.80 o 12 2 1 2766.23 2465.70 34.75 o 14 2 1 169.46 134.29 15.39 o 16 2 1 1135.24 1120.25 24.29 o 18 2 1 624.18 654.18 23.25 o 20 2 1 17.58 20.50 13.95 o 22 2 1 18.27 17.57 16.97 o 24 2 1 32.74 4.66 17.81 o 26 2 1 38.48 46.07 19.45 o 28 2 1 277.21 266.29 26.60 o 30 2 1 25.18 -4.76 20.82 o -31 3 1 44.86 59.60 23.26 o -29 3 1 143.06 179.55 24.80 o -27 3 1 2066.67 2039.94 76.95 o -25 3 1 1657.31 1710.54 46.09 o -23 3 1 3564.54 3502.49 65.37 o -21 3 1 981.46 908.85 28.86 o -19 3 1 926.02 852.20 26.98 o -17 3 1 774.00 801.09 24.34 o -15 3 1 876.87 925.31 21.09 o -13 3 1 145.91 135.02 11.79 o -11 3 1 1742.39 1837.81 28.91 o -9 3 1 7940.20 8618.25 158.07 o -7 3 1 27837.46 29858.38 289.46 o -5 3 1 2263.35 2627.57 34.11 o -3 3 1 8.06 41.30 9.64 o -1 3 1 3544.89 4167.83 47.01 o 1 3 1 7371.92 7814.16 75.99 o 3 3 1 699.13 764.83 15.13 o 5 3 1 42.99 36.38 8.07 o 7 3 1 269.48 312.76 12.38 o 9 3 1 6762.12 7436.24 80.96 o 11 3 1 2366.77 2407.11 31.08 o 13 3 1 487.75 515.50 19.18 o 15 3 1 1812.18 1892.49 31.90 o 17 3 1 213.10 147.86 17.51 o 19 3 1 950.97 922.24 28.43 o 21 3 1 1184.71 1150.22 39.77 o 23 3 1 531.80 572.99 29.61 o 25 3 1 276.63 331.56 26.68 o 27 3 1 616.49 516.17 31.56 o 29 3 1 259.56 271.03 31.32 o -30 4 1 2.38 8.64 21.45 o -28 4 1 73.98 61.22 21.54 o -26 4 1 19.24 82.94 33.93 o -24 4 1 1091.77 1004.60 55.50 o -22 4 1 693.35 707.69 27.83 o -20 4 1 834.26 844.84 28.90 o -18 4 1 7104.63 6480.06 86.67 o -16 4 1 987.14 892.07 27.24 o -14 4 1 0.53 -4.85 10.03 o -12 4 1 1403.85 1407.46 26.57 o -10 4 1 51.87 70.08 10.45 o -8 4 1 2696.05 2833.42 38.94 o -6 4 1 1302.40 1392.41 24.87 o -4 4 1 60.10 69.65 11.09 o -2 4 1 38.89 57.13 12.60 o 0 4 1 558.42 641.21 32.31 o 2 4 1 461.65 520.27 14.64 o 4 4 1 4.11 1.15 8.34 o 6 4 1 142.47 153.73 11.68 o 8 4 1 12.84 4.45 9.18 o 10 4 1 3348.26 3149.58 43.00 o 12 4 1 147.24 218.95 13.73 o 14 4 1 145.11 147.82 15.53 o 16 4 1 277.69 268.92 25.76 o 18 4 1 70.21 56.11 17.38 o 20 4 1 1869.12 1838.28 40.95 o 22 4 1 3262.32 3074.26 61.86 o 24 4 1 334.57 396.72 27.46 o 26 4 1 20.79 20.46 20.13 o 28 4 1 529.78 639.54 35.76 o -29 5 1 8.78 -0.03 21.65 o -27 5 1 290.98 276.70 27.20 o -25 5 1 43.18 32.33 19.33 o -23 5 1 60.49 53.11 17.80 o -21 5 1 171.18 141.70 19.17 o -19 5 1 140.74 147.82 18.25 o -17 5 1 39.00 62.96 15.99 o -15 5 1 1138.14 1081.07 30.28 o -13 5 1 447.70 475.30 19.24 o -11 5 1 1058.11 972.48 26.03 o -9 5 1 2086.36 2019.07 33.86 o -7 5 1 56.95 72.81 11.08 o -5 5 1 31.90 49.87 8.74 o -3 5 1 140.59 172.66 11.54 o -1 5 1 896.93 936.54 19.57 o 1 5 1 330.54 429.27 14.56 o 3 5 1 136.14 162.53 10.87 o 5 5 1 2822.77 2908.48 37.23 o 7 5 1 56.79 55.49 12.12 o 9 5 1 21.76 9.91 10.62 o 11 5 1 425.50 498.49 19.22 o 13 5 1 223.38 242.82 17.90 o 15 5 1 254.17 247.15 18.89 o 17 5 1 273.05 260.65 20.10 o 19 5 1 0.01 -14.71 15.06 o 21 5 1 11.74 -15.11 15.11 o 23 5 1 20.83 31.51 19.13 o 25 5 1 279.88 282.29 28.74 o 27 5 1 6.66 -0.88 20.61 o -26 6 1 34.94 55.94 24.28 o -24 6 1 510.72 492.44 28.12 o -22 6 1 102.57 80.49 18.89 o -20 6 1 2862.68 2772.46 58.37 o -18 6 1 195.16 139.84 21.97 o -16 6 1 149.34 108.14 17.38 o -14 6 1 1109.00 1115.30 31.70 o -12 6 1 3783.75 3220.09 53.90 o -10 6 1 646.49 617.57 22.13 o -8 6 1 22.16 15.90 12.24 o -6 6 1 5370.50 5014.73 63.56 o -4 6 1 409.44 464.05 16.30 o -2 6 1 672.95 721.04 19.43 o 0 6 1 2.44 25.02 10.62 o 2 6 1 203.21 215.33 13.58 o 4 6 1 377.55 406.12 18.12 o 6 6 1 138.04 162.06 14.77 o 8 6 1 78.33 82.16 13.49 o 10 6 1 147.84 167.06 16.02 o 12 6 1 1.34 13.68 14.47 o 14 6 1 80.32 86.86 16.55 o 16 6 1 279.04 230.70 20.13 o 18 6 1 28.20 22.77 16.01 o 20 6 1 93.49 71.01 18.46 o 22 6 1 912.93 937.57 34.46 o 24 6 1 1514.45 1629.89 48.85 o 26 6 1 265.89 328.58 29.07 o -25 7 1 1996.38 2085.87 66.20 o -23 7 1 1247.74 1418.34 45.85 o -21 7 1 429.07 522.63 31.90 o -19 7 1 227.04 209.14 23.92 o -17 7 1 653.87 621.93 31.25 o -15 7 1 0.58 5.36 15.35 o -13 7 1 50.68 15.00 18.05 o -11 7 1 1641.73 1685.60 35.31 o -9 7 1 8.21 33.66 13.98 o -7 7 1 1884.74 1813.32 45.67 o -5 7 1 14701.18 14559.85 155.92 o -3 7 1 261.99 233.62 17.77 o -1 7 1 1180.29 1358.08 48.47 o 1 7 1 4764.11 4698.33 62.57 o 3 7 1 155.63 170.81 22.74 o 5 7 1 165.90 173.47 16.60 o 7 7 1 63.55 44.14 14.43 o 9 7 1 467.92 512.43 22.27 o 11 7 1 83.21 34.16 20.81 o 13 7 1 32.69 28.15 15.70 o 15 7 1 295.76 312.06 22.57 o 17 7 1 124.80 111.27 36.84 o 19 7 1 133.87 119.38 19.92 o 21 7 1 1347.17 1482.91 57.00 o 23 7 1 460.30 510.53 39.60 o -22 8 1 261.51 245.34 28.18 o -20 8 1 76.37 84.05 30.05 o -18 8 1 63.30 61.38 21.27 o -16 8 1 233.49 294.63 33.59 o -14 8 1 665.77 691.73 57.49 o -12 8 1 834.47 836.54 42.68 o -10 8 1 30.11 23.92 16.31 o -8 8 1 323.82 327.56 26.75 o -6 8 1 212.34 187.47 19.58 o -4 8 1 60.61 44.27 16.09 o -2 8 1 30.90 57.26 19.40 o 0 8 1 2305.39 2198.83 44.80 o 2 8 1 1036.94 942.78 30.95 o 4 8 1 69.60 39.52 15.51 o 6 8 1 2090.53 1967.95 44.92 o 8 8 1 164.85 219.37 18.59 o 10 8 1 14.63 21.66 16.16 o 12 8 1 2.21 4.11 16.36 o 14 8 1 96.99 109.39 21.02 o 16 8 1 257.04 276.08 26.04 o 18 8 1 0.08 -18.71 18.84 o 20 8 1 105.75 133.78 27.53 o -17 9 1 36.06 8.92 21.25 o -15 9 1 19.32 10.63 20.23 o -13 9 1 321.48 366.14 33.20 o -11 9 1 45.44 24.92 19.74 o -9 9 1 546.28 543.17 27.74 o -7 9 1 661.45 682.97 34.96 o -5 9 1 967.53 894.06 35.90 o -3 9 1 336.52 301.17 25.47 o -1 9 1 527.66 622.15 31.38 o 1 9 1 478.59 566.54 44.20 o 3 9 1 78.06 72.99 22.84 o 5 9 1 538.15 526.93 33.71 o 7 9 1 0.93 -14.05 20.54 o 9 9 1 14.45 21.04 21.26 o 11 9 1 238.40 297.84 51.03 o 13 9 1 660.91 728.68 40.11 o 15 9 1 885.81 993.41 63.52 o 17 9 1 612.01 633.06 50.87 o -12 10 1 913.99 902.49 51.41 o -10 10 1 72.63 81.80 29.38 o -8 10 1 696.62 705.10 40.31 o -6 10 1 130.11 111.59 28.37 o -4 10 1 97.01 72.33 25.76 o -2 10 1 222.77 227.33 29.51 o 0 10 1 7.90 6.96 22.67 o 2 10 1 27.29 -16.23 22.93 o 4 10 1 0.15 7.20 23.69 o 6 10 1 84.96 77.02 25.72 o 8 10 1 0.00 -25.01 25.01 o 10 10 1 0.23 29.66 35.93 o -34 0 2 208.52 149.60 48.43 o -32 0 2 21.27 56.37 35.49 o -30 0 2 2164.88 2181.96 87.11 o -28 0 2 89.22 81.01 25.65 o -26 0 2 1814.61 1734.91 89.33 o -24 0 2 659.07 713.70 38.28 o -22 0 2 231.67 237.93 26.31 o -20 0 2 322.61 382.11 39.18 o -18 0 2 1260.89 1124.62 43.79 o -16 0 2 1944.72 2040.68 38.63 o -14 0 2 2126.74 2430.08 42.61 o -12 0 2 14596.35 14194.91 187.27 o -10 0 2 2211.97 2175.14 36.60 o -8 0 2 18291.54 18230.42 264.32 o -6 0 2 10063.31 9771.83 127.27 o -4 0 2 8543.10 9103.56 203.72 o -2 0 2 40823.48 41167.23 1239.82 o 0 0 2 46.42 107.31 7.61 o 2 0 2 25044.85 25941.21 361.61 o 4 0 2 143033.31 140852.52 1773.98 o 6 0 2 33705.80 33554.89 425.05 o 8 0 2 9193.15 8882.94 120.31 o 10 0 2 10.79 7.96 12.86 o 12 0 2 2370.54 2199.05 40.28 o 14 0 2 22.11 -0.19 10.07 o 16 0 2 3640.17 3529.22 74.22 o 18 0 2 27.91 10.80 17.77 o 20 0 2 980.89 925.13 40.53 o 22 0 2 6.67 -12.37 19.45 o 24 0 2 170.80 144.91 26.14 o 26 0 2 7.67 26.58 23.56 o 28 0 2 286.85 327.90 43.80 o 30 0 2 444.96 373.16 62.67 o -33 1 2 19.48 71.12 26.31 o -31 1 2 13.33 5.74 19.99 o 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