#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016764.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_2016764_Fobs loop_ _publ_author_name 'Blanco, Maria C.' 'Raysth, Walter' 'Palma, Alirio' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Three tetrahydro-1,4-epoxy-1-benzazepines carrying pendent heterocyclic substituents: supramolecular structures in zero, one or two dimensions ; _journal_coeditor_code GG3181 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o524 _journal_page_last o528 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.969 _cell_angle_gamma 90.000 _cell_length_a 8.1835 _cell_length_b 10.9447 _cell_length_c 14.6940 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file gg3181IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' CAB59B' _shelx_refln_list_code 4 _shelx_F_calc_maximum 182.84 _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+1/2' '-x, -y, -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 7659.59 7196.90 99.90 o 3 0 0 10263.09 10151.87 142.67 o 4 0 0 16997.56 17190.69 226.09 o 5 0 0 5707.98 5929.46 117.25 o 6 0 0 182.99 193.94 36.17 o 7 0 0 3503.37 3852.74 106.67 o 8 0 0 339.71 374.54 45.28 o 9 0 0 6.87 17.73 71.16 o 10 0 0 22.16 11.22 92.33 o 2 1 0 2503.59 2606.06 35.37 o 3 1 0 1480.73 1581.58 32.36 o 4 1 0 4315.35 4353.33 69.55 o 5 1 0 1907.44 1853.18 47.81 o 6 1 0 281.64 269.71 26.62 o 7 1 0 243.24 221.83 27.09 o 8 1 0 303.21 234.90 32.84 o 9 1 0 602.90 594.35 58.40 o 10 1 0 6.67 -36.72 72.70 o 2 2 0 33430.98 33272.76 234.86 o 3 2 0 7802.99 7390.14 73.30 o 4 2 0 6860.32 6632.90 75.50 o 5 2 0 1726.15 1650.23 39.08 o 6 2 0 1895.76 1832.48 45.60 o 7 2 0 594.15 615.59 39.06 o 8 2 0 1087.28 1079.66 47.15 o 9 2 0 119.20 102.84 44.09 o 10 2 0 67.32 96.24 66.20 o 1 3 0 3.04 24.96 6.96 o 2 3 0 27.16 45.09 7.71 o 3 3 0 4797.12 5037.72 55.95 o 4 3 0 389.17 486.98 23.89 o 5 3 0 258.94 240.59 24.26 o 6 3 0 343.65 388.18 26.60 o 7 3 0 384.06 375.24 32.19 o 8 3 0 570.92 504.50 41.78 o 9 3 0 5.72 -62.00 43.85 o 10 3 0 250.38 56.08 70.87 o 0 4 0 112.32 166.83 12.74 o 1 4 0 13103.11 13293.61 150.53 o 2 4 0 1405.62 1116.07 20.22 o 3 4 0 4554.02 4592.77 55.48 o 4 4 0 516.74 455.60 21.00 o 5 4 0 2342.24 2322.04 44.95 o 6 4 0 3890.03 3988.87 66.12 o 7 4 0 241.22 238.69 28.57 o 8 4 0 292.42 288.60 38.12 o 9 4 0 709.23 691.74 71.19 o 1 5 0 901.48 871.16 21.20 o 2 5 0 325.58 411.70 11.83 o 3 5 0 3009.23 3076.33 42.75 o 4 5 0 196.02 187.54 15.31 o 5 5 0 20.53 -13.41 20.71 o 6 5 0 1020.33 971.80 34.72 o 7 5 0 318.43 331.60 41.11 o 8 5 0 10.63 -33.61 34.46 o 9 5 0 19.79 146.61 70.67 o 0 6 0 323.10 315.04 19.21 o 1 6 0 2736.53 2708.38 41.14 o 2 6 0 2106.56 2106.28 38.22 o 3 6 0 1483.79 1371.10 25.15 o 4 6 0 351.10 435.60 29.81 o 5 6 0 2052.60 2202.70 44.72 o 6 6 0 824.05 782.20 46.49 o 7 6 0 758.36 756.71 39.60 o 8 6 0 28.34 -76.02 77.73 o 9 6 0 447.76 220.07 135.31 o 1 7 0 86.17 113.88 27.21 o 2 7 0 1308.39 1370.27 35.17 o 3 7 0 114.14 120.93 15.66 o 4 7 0 104.64 88.89 28.32 o 5 7 0 55.13 23.28 24.37 o 6 7 0 358.18 333.79 34.60 o 7 7 0 511.80 415.82 33.30 o 8 7 0 65.20 16.36 78.72 o 0 8 0 2578.10 2582.98 45.63 o 1 8 0 187.45 204.18 17.14 o 2 8 0 557.94 587.43 24.16 o 3 8 0 590.99 571.00 29.73 o 4 8 0 1139.17 1153.13 31.95 o 5 8 0 638.80 652.07 53.71 o 6 8 0 5.51 9.29 29.79 o 7 8 0 186.06 123.14 64.61 o 8 8 0 97.15 17.69 88.04 o 1 9 0 439.28 471.21 25.45 o 2 9 0 93.06 88.46 20.74 o 3 9 0 93.20 119.98 23.56 o 4 9 0 36.67 42.90 26.40 o 5 9 0 909.32 816.18 47.75 o 6 9 0 92.15 41.28 43.70 o 7 9 0 30.69 53.48 92.33 o 0 10 0 1351.33 1479.51 201.22 o 1 10 0 15.12 -1.84 14.71 o 2 10 0 15.20 -4.42 17.28 o 3 10 0 294.04 281.75 29.02 o 4 10 0 314.90 332.71 39.19 o 5 10 0 166.27 252.24 44.63 o 6 10 0 9.51 86.34 57.87 o 7 10 0 128.06 171.80 69.74 o 1 11 0 1.53 -12.97 15.88 o 2 11 0 42.79 -10.00 19.85 o 3 11 0 17.53 44.90 31.15 o 4 11 0 65.15 54.25 40.34 o 5 11 0 5.63 -28.28 53.50 o 6 11 0 166.45 192.54 66.69 o 0 12 0 68.35 -5.60 43.44 o 1 12 0 18.52 60.02 32.77 o 2 12 0 47.04 47.26 41.64 o 3 12 0 30.77 60.01 45.14 o 4 12 0 0.18 51.71 44.92 o 5 12 0 0.13 -42.00 56.29 o 1 13 0 67.17 101.46 66.50 o 2 13 0 75.11 87.10 43.74 o 3 13 0 125.00 109.02 63.53 o 4 13 0 131.21 -36.19 52.62 o 0 14 0 82.39 167.03 124.38 o 1 14 0 1.00 -92.98 84.81 o -10 1 1 79.62 90.34 97.02 o -9 1 1 0.26 -50.29 43.22 o -8 1 1 29.80 -26.90 30.35 o -7 1 1 321.64 317.53 36.63 o -6 1 1 67.53 21.52 21.61 o -5 1 1 202.89 189.28 21.12 o -4 1 1 104.26 70.32 16.68 o -3 1 1 1093.52 1103.36 29.60 o -2 1 1 5348.22 5598.92 57.63 o 2 1 1 29.11 31.66 8.67 o 3 1 1 3125.40 3139.80 47.22 o 4 1 1 448.28 478.63 21.61 o 5 1 1 226.05 257.33 21.63 o 6 1 1 328.01 234.13 25.95 o 7 1 1 31.49 -32.11 25.46 o 8 1 1 123.88 121.97 29.98 o 9 1 1 103.32 16.75 58.32 o 10 1 1 0.12 55.01 75.27 o -10 2 1 46.30 -5.06 62.85 o -9 2 1 50.00 68.99 40.87 o -8 2 1 752.60 706.24 39.24 o -7 2 1 2.11 -7.23 24.73 o -6 2 1 28.26 46.64 20.44 o -5 2 1 2604.94 2739.16 71.04 o -4 2 1 6.71 -13.76 13.75 o -3 2 1 18.49 18.00 10.83 o -2 2 1 851.59 865.75 16.85 o 2 2 1 72.59 104.41 13.63 o 3 2 1 2970.78 2946.62 41.26 o 4 2 1 191.20 218.33 19.61 o 5 2 1 241.37 273.96 22.44 o 6 2 1 283.30 238.32 24.37 o 7 2 1 306.27 288.36 29.21 o 8 2 1 0.72 30.50 31.15 o 9 2 1 181.56 101.25 44.75 o 10 2 1 367.14 27.30 80.44 o -10 3 1 255.21 163.66 69.05 o -9 3 1 39.35 26.36 41.56 o -8 3 1 0.17 -23.63 31.97 o -7 3 1 8.10 -2.85 23.31 o -6 3 1 254.47 188.09 28.20 o -5 3 1 84.18 69.75 17.32 o -4 3 1 3820.64 3957.12 53.41 o -3 3 1 273.53 279.55 13.47 o -2 3 1 3283.48 3521.61 58.67 o -1 3 1 14781.92 15476.51 139.16 o 0 3 1 15380.78 15737.66 114.12 o 1 3 1 7036.10 7217.21 64.47 o 2 3 1 617.08 642.65 15.72 o 3 3 1 3192.60 3294.58 60.62 o 4 3 1 2825.33 2844.57 53.55 o 5 3 1 5.65 -9.96 17.47 o 6 3 1 7.52 -21.63 20.59 o 7 3 1 554.66 588.26 34.33 o 8 3 1 43.38 122.14 34.61 o 9 3 1 26.43 64.48 69.11 o -9 4 1 613.50 453.09 83.40 o -8 4 1 52.53 36.50 32.48 o -7 4 1 8.03 -13.78 24.46 o -6 4 1 512.83 503.54 28.57 o -5 4 1 1535.86 1497.08 35.93 o -4 4 1 1080.08 1028.77 25.99 o -3 4 1 5694.68 6073.04 73.24 o -2 4 1 487.41 358.16 14.89 o -1 4 1 1718.95 1642.39 26.59 o 0 4 1 184.36 164.78 10.44 o 1 4 1 3707.25 3989.45 72.52 o 2 4 1 2414.67 2285.50 32.05 o 3 4 1 1606.27 1449.82 27.14 o 4 4 1 92.69 106.07 14.90 o 5 4 1 3.76 -6.87 19.17 o 6 4 1 639.64 571.95 30.56 o 7 4 1 144.17 104.77 26.30 o 8 4 1 0.62 -52.91 35.27 o 9 4 1 213.58 79.22 56.56 o -9 5 1 26.05 47.10 133.05 o -8 5 1 1.04 -11.04 32.06 o -7 5 1 5.97 -4.56 25.04 o -6 5 1 14.83 5.09 19.52 o -5 5 1 16.65 42.80 15.97 o -4 5 1 194.56 230.26 20.94 o -3 5 1 1453.27 1498.01 36.88 o -2 5 1 1588.79 1657.81 37.02 o -1 5 1 231.62 186.30 11.46 o 0 5 1 8.66 8.50 5.74 o 1 5 1 4065.16 4380.25 69.79 o 2 5 1 3977.22 3946.70 45.29 o 3 5 1 801.83 698.74 19.73 o 4 5 1 557.77 551.89 23.18 o 5 5 1 586.27 598.92 27.42 o 6 5 1 906.46 939.62 44.64 o 7 5 1 617.87 579.35 36.45 o 8 5 1 117.28 126.96 36.82 o 9 5 1 84.29 22.09 67.01 o -9 6 1 4.54 -41.46 156.75 o -8 6 1 58.25 -50.79 57.54 o -7 6 1 2383.95 2455.72 85.69 o -6 6 1 208.15 255.28 29.16 o -5 6 1 906.67 903.35 41.64 o -4 6 1 1927.53 1996.25 43.54 o -3 6 1 1219.35 1085.21 25.04 o -2 6 1 5363.01 5554.37 77.68 o -1 6 1 341.05 314.82 15.52 o 0 6 1 12260.64 12871.14 110.50 o 1 6 1 1665.55 1593.00 26.22 o 2 6 1 1944.43 2041.45 31.84 o 3 6 1 37.79 29.68 10.13 o 4 6 1 1712.10 1789.61 38.13 o 5 6 1 3243.12 3436.52 58.58 o 6 6 1 38.92 44.27 33.40 o 7 6 1 116.09 100.04 32.86 o 8 6 1 121.74 230.14 87.84 o 9 6 1 23.41 -40.33 138.37 o -9 7 1 30.72 -88.00 140.31 o -8 7 1 13.79 -78.73 80.51 o -7 7 1 145.97 105.05 37.91 o -6 7 1 747.48 717.41 39.06 o -5 7 1 229.15 315.46 30.15 o -4 7 1 285.49 235.65 17.80 o -3 7 1 296.25 274.82 23.21 o -2 7 1 1285.50 1243.19 28.37 o -1 7 1 736.58 780.98 30.03 o 0 7 1 49.52 51.59 12.85 o 1 7 1 52.28 26.21 7.24 o 2 7 1 4282.63 4533.37 57.23 o 3 7 1 231.30 216.96 16.60 o 4 7 1 243.03 258.01 18.33 o 5 7 1 2562.01 2539.45 55.28 o 6 7 1 1072.46 1181.64 40.96 o 7 7 1 25.92 23.06 32.06 o 8 7 1 76.32 85.70 104.92 o -8 8 1 196.02 124.49 88.57 o -7 8 1 672.83 930.45 85.60 o -6 8 1 2462.31 2657.63 111.42 o -5 8 1 98.71 112.71 20.57 o -4 8 1 1868.94 1954.52 52.30 o -3 8 1 3089.04 3180.75 60.90 o -2 8 1 3455.38 3407.96 69.86 o -1 8 1 295.19 340.64 21.51 o 0 8 1 1124.25 1055.50 25.95 o 1 8 1 3559.92 3826.68 60.53 o 2 8 1 536.33 566.83 24.80 o 3 8 1 913.20 934.39 24.17 o 4 8 1 1122.06 1108.15 37.86 o 5 8 1 13.48 23.42 22.84 o 6 8 1 204.28 215.71 42.95 o 7 8 1 14.25 -0.48 62.24 o 8 8 1 235.34 200.37 93.89 o -8 9 1 30.13 74.23 119.55 o -7 9 1 32.68 -11.37 62.43 o -6 9 1 266.98 210.81 43.35 o -5 9 1 185.96 282.83 41.91 o -4 9 1 702.28 686.14 37.58 o -3 9 1 89.72 81.66 23.87 o -2 9 1 1504.42 1461.87 37.12 o -1 9 1 28.62 3.26 19.88 o 0 9 1 985.58 990.82 35.14 o 1 9 1 1198.74 1272.98 37.37 o 2 9 1 99.40 115.91 20.61 o 3 9 1 1191.05 1200.41 34.70 o 4 9 1 249.70 246.62 26.79 o 5 9 1 623.27 576.00 88.76 o 6 9 1 465.47 609.22 67.50 o 7 9 1 444.36 377.94 68.40 o -7 10 1 165.93 165.97 70.45 o -6 10 1 741.75 780.07 76.87 o -5 10 1 899.31 988.95 53.65 o -4 10 1 955.96 991.29 48.47 o -3 10 1 650.61 618.01 35.40 o -2 10 1 724.91 709.10 41.96 o -1 10 1 2859.43 2964.79 60.09 o 0 10 1 356.33 343.98 42.84 o 1 10 1 694.35 780.67 32.19 o 2 10 1 782.80 837.73 52.54 o 3 10 1 799.57 834.51 31.56 o 4 10 1 134.36 74.75 31.78 o 5 10 1 186.58 132.36 42.54 o 6 10 1 202.55 326.53 64.14 o 7 10 1 7.73 110.26 83.00 o -6 11 1 34.53 49.63 55.28 o -5 11 1 1.14 48.13 49.77 o -4 11 1 564.13 589.11 51.54 o -3 11 1 536.15 522.26 38.77 o -2 11 1 21.57 25.02 19.28 o -1 11 1 357.38 389.98 36.80 o 0 11 1 983.76 1106.79 74.71 o 1 11 1 62.10 57.95 26.21 o 2 11 1 289.72 319.13 26.04 o 3 11 1 320.92 329.71 27.07 o 4 11 1 1751.10 1776.79 101.01 o 5 11 1 100.56 102.08 54.06 o 6 11 1 209.28 291.50 82.75 o -5 12 1 856.17 750.12 72.55 o -4 12 1 570.81 527.63 64.38 o -3 12 1 58.62 39.45 39.29 o -2 12 1 323.85 374.51 41.15 o -1 12 1 1164.32 1234.58 61.68 o 0 12 1 1038.49 1115.22 55.81 o 1 12 1 164.60 29.92 53.06 o 2 12 1 598.12 669.60 46.46 o 3 12 1 934.19 1033.12 60.38 o 4 12 1 131.40 120.61 49.38 o 5 12 1 195.79 112.78 64.04 o -4 13 1 1.57 24.34 63.38 o -3 13 1 221.90 154.94 48.35 o -2 13 1 2.98 -36.71 36.46 o -1 13 1 250.27 233.24 55.45 o 0 13 1 155.75 205.03 46.97 o 1 13 1 213.86 115.50 55.23 o 2 13 1 565.43 505.09 52.56 o 3 13 1 194.90 173.08 51.62 o -1 14 1 188.80 144.73 89.09 o 0 14 1 251.57 134.37 71.95 o 1 14 1 154.57 116.40 83.33 o -10 0 2 304.27 360.99 97.58 o -9 0 2 1546.72 1559.23 127.31 o -8 0 2 271.30 373.14 60.67 o -7 0 2 1332.63 1265.94 83.86 o -6 0 2 4950.94 5153.21 125.88 o -5 0 2 616.38 463.17 45.80 o -4 0 2 470.76 536.04 31.95 o -3 0 2 6089.16 6102.23 140.38 o -2 0 2 18600.94 18277.90 184.16 o 2 0 2 1965.67 1833.37 37.23 o 3 0 2 1611.15 1726.30 43.01 o 4 0 2 183.45 153.77 23.36 o 5 0 2 1171.82 1097.78 45.07 o 6 0 2 1.57 2.43 28.71 o 7 0 2 10.23 38.15 34.31 o 8 0 2 1256.12 1175.60 64.19 o 9 0 2 224.17 253.32 85.44 o -10 1 2 91.12 78.63 86.09 o -9 1 2 246.18 199.61 51.79 o -8 1 2 885.01 850.28 43.87 o -7 1 2 64.47 54.25 27.60 o -6 1 2 1387.07 1283.53 49.27 o -5 1 2 3219.04 2999.91 56.27 o -4 1 2 4231.13 4138.07 60.83 o -3 1 2 2895.27 2648.30 41.71 o -2 1 2 21051.42 20766.42 137.78 o 2 1 2 18783.21 18216.34 139.07 o 3 1 2 9401.02 9104.38 87.43 o 4 1 2 3761.75 3438.82 51.90 o 5 1 2 1543.70 1513.50 55.29 o 6 1 2 4112.25 4148.23 65.69 o 7 1 2 2475.05 2463.14 55.16 o 8 1 2 354.30 314.33 35.43 o 9 1 2 996.04 1109.74 101.80 o -10 2 2 615.51 520.88 73.16 o -9 2 2 506.93 461.90 47.84 o -8 2 2 541.60 546.76 37.59 o -7 2 2 571.57 572.33 45.41 o -6 2 2 1786.38 1708.37 50.62 o -5 2 2 2942.49 2840.95 54.71 o -4 2 2 6237.85 6374.85 78.59 o -3 2 2 157.90 92.68 13.80 o -2 2 2 47.11 37.58 6.86 o 1 2 2 1569.21 1490.48 18.55 o 2 2 2 316.69 286.31 12.34 o 3 2 2 186.24 201.20 14.50 o 4 2 2 107.18 73.50 15.80 o 5 2 2 116.09 84.74 18.68 o 6 2 2 0.91 -6.02 21.51 o 7 2 2 341.92 346.98 33.89 o 8 2 2 10.27 2.65 35.87 o 9 2 2 27.20 9.59 57.89 o -10 3 2 2.31 21.16 65.64 o -9 3 2 49.80 96.95 44.29 o -8 3 2 99.80 146.35 43.04 o -7 3 2 800.04 800.90 35.55 o -6 3 2 1721.33 1647.64 42.31 o -5 3 2 1838.72 1851.42 39.56 o -4 3 2 8023.27 8354.78 93.27 o -3 3 2 1798.31 1576.41 22.75 o -2 3 2 3170.27 2991.87 37.16 o -1 3 2 21484.58 21480.01 175.10 o 0 3 2 24568.66 24862.30 166.15 o 1 3 2 14800.16 14964.22 107.14 o 2 3 2 3099.48 2734.68 35.30 o 3 3 2 6665.50 6767.23 72.20 o 4 3 2 3953.79 3862.26 55.11 o 5 3 2 5237.04 5205.01 72.33 o 6 3 2 2015.59 1944.20 47.62 o 7 3 2 623.22 628.09 35.60 o 8 3 2 1148.54 1242.72 55.89 o 9 3 2 39.62 54.61 56.48 o -10 4 2 17.00 -13.72 82.68 o -9 4 2 5.33 -3.78 42.64 o -8 4 2 1501.34 1458.45 64.20 o -7 4 2 1282.68 1238.96 42.60 o -6 4 2 318.54 325.51 25.95 o -5 4 2 983.10 1002.72 29.29 o -4 4 2 996.59 829.02 27.35 o -3 4 2 5861.58 6139.80 68.86 o -2 4 2 106.81 105.67 8.30 o -1 4 2 4817.26 4813.13 56.28 o 0 4 2 3057.98 3022.60 32.20 o 1 4 2 325.45 291.13 13.61 o 2 4 2 1244.70 1194.00 24.23 o 3 4 2 1672.51 1651.87 30.37 o 4 4 2 346.54 373.53 19.04 o 5 4 2 836.25 833.72 39.86 o 6 4 2 481.30 484.77 29.39 o 7 4 2 0.68 26.32 29.45 o 8 4 2 2.32 34.05 35.56 o 9 4 2 1141.76 1035.23 82.24 o -9 5 2 17.63 9.34 65.22 o -8 5 2 3.64 -23.16 32.13 o -7 5 2 1922.62 1841.15 75.09 o -6 5 2 349.04 325.03 22.92 o -5 5 2 393.84 438.40 28.13 o -4 5 2 264.83 237.44 18.18 o -3 5 2 17944.39 19001.32 152.80 o -2 5 2 4663.80 4642.22 66.75 o -1 5 2 42.85 14.72 12.18 o 0 5 2 5341.82 5375.48 51.90 o 1 5 2 11534.05 11803.26 97.22 o 2 5 2 3838.31 3789.55 43.01 o 3 5 2 1294.03 1179.90 26.24 o 4 5 2 6181.43 6385.39 78.91 o 5 5 2 3249.64 3429.66 65.00 o 6 5 2 16.27 -22.00 21.07 o 7 5 2 242.99 220.49 30.93 o 8 5 2 938.50 902.66 54.18 o 9 5 2 255.81 112.13 74.23 o -9 6 2 129.38 94.70 90.90 o -8 6 2 90.90 92.50 33.34 o -7 6 2 230.22 181.14 33.18 o -6 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