#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016765.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_2016765_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 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 100.497 _cell_angle_gamma 90.000 _cell_length_a 5.6913 _cell_length_b 10.1187 _cell_length_c 13.2996 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file gg3181IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' cab69' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.10 _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 1 -13 0 237.38 229.30 39.17 o 0 -12 0 350.64 368.87 31.36 o 1 -12 0 3.30 -1.60 31.61 o 2 -12 0 210.24 181.70 34.88 o 1 -11 0 374.70 388.42 26.25 o 2 -11 0 301.02 283.77 32.11 o 0 -10 0 382.27 403.48 28.64 o 1 -10 0 151.97 162.82 18.90 o 2 -10 0 423.73 382.02 34.63 o 3 -10 0 494.07 425.12 38.76 o 4 -10 0 45.45 48.11 46.23 o 1 -9 0 752.76 706.49 23.92 o 2 -9 0 578.37 560.84 27.64 o 3 -9 0 578.61 569.72 24.80 o 4 -9 0 408.40 421.95 38.37 o 5 -9 0 20.41 6.78 32.02 o 0 -8 0 1738.98 1743.35 47.04 o 1 -8 0 84.88 69.64 14.06 o 2 -8 0 1231.08 1229.29 37.66 o 3 -8 0 640.38 639.46 26.62 o 4 -8 0 128.66 147.35 29.76 o 5 -8 0 185.58 212.01 36.59 o 1 -7 0 539.15 512.08 20.22 o 2 -7 0 419.13 430.60 21.88 o 3 -7 0 1762.61 1769.23 49.21 o 4 -7 0 438.11 420.42 34.90 o 5 -7 0 25.57 -18.57 27.28 o 6 -7 0 409.51 404.14 63.24 o 0 -6 0 2454.12 2474.01 72.31 o 1 -6 0 31.77 52.55 9.00 o 2 -6 0 1384.49 1457.68 40.12 o 3 -6 0 913.69 928.43 43.61 o 4 -6 0 475.83 549.67 37.07 o 5 -6 0 457.04 503.15 77.65 o 6 -6 0 25.49 51.61 34.48 o 1 -5 0 3753.68 3836.97 64.60 o 2 -5 0 1089.61 1103.67 42.90 o 3 -5 0 677.25 651.40 36.48 o 4 -5 0 548.32 558.70 18.03 o 5 -5 0 168.75 161.67 11.39 o 6 -5 0 455.08 451.08 51.42 o 0 -4 0 3085.03 3179.97 70.65 o 1 -4 0 906.28 882.23 22.81 o 2 -4 0 5633.45 5732.95 126.49 o 3 -4 0 789.19 750.38 24.02 o 4 -4 0 608.80 640.17 25.82 o 5 -4 0 955.49 934.69 27.10 o 6 -4 0 32.47 38.97 14.16 o 1 -3 0 10483.83 10846.23 225.68 o 2 -3 0 874.43 862.10 33.31 o 3 -3 0 716.44 813.60 40.59 o 4 -3 0 1076.79 1087.69 27.74 o 5 -3 0 250.31 246.82 14.21 o 6 -3 0 471.01 472.35 21.55 o 7 -3 0 110.47 107.60 23.17 o 0 -2 0 13946.45 13608.39 283.61 o 1 -2 0 1483.93 1534.87 33.67 o 2 -2 0 1763.08 1659.64 31.91 o 3 -2 0 1225.51 1182.53 29.11 o 4 -2 0 441.34 500.38 28.92 o 5 -2 0 1955.98 1892.07 34.38 o 6 -2 0 59.23 71.17 14.34 o 7 -2 0 344.77 297.16 27.48 o 1 -1 0 11416.71 10626.90 217.75 o 2 -1 0 5519.13 5367.27 82.48 o 3 -1 0 1969.90 1939.60 36.36 o 4 -1 0 2431.31 2477.80 50.36 o 5 -1 0 3.81 27.37 11.49 o 6 -1 0 577.72 590.71 21.06 o 7 -1 0 2.40 -23.35 23.35 o 1 0 0 145.04 136.00 8.49 o 2 0 0 857.90 783.47 15.00 o 3 0 0 845.61 790.77 16.36 o 4 0 0 8.90 29.05 10.84 o 5 0 0 566.31 567.82 18.01 o 6 0 0 0.47 10.85 13.13 o 7 0 0 259.59 280.00 26.49 o 1 1 0 10102.87 10024.59 166.67 o 2 1 0 5300.45 5332.59 71.17 o 3 1 0 2180.07 2142.61 31.37 o 4 1 0 2619.91 2663.18 39.71 o 5 1 0 19.13 7.23 10.00 o 6 1 0 631.45 636.55 24.69 o 7 1 0 2.16 -0.39 28.25 o 0 2 0 13600.19 13619.54 343.75 o 1 2 0 1603.95 1664.90 27.85 o 2 2 0 1649.19 1593.77 25.66 o 3 2 0 992.80 1022.39 20.48 o 4 2 0 616.78 613.09 18.93 o 5 2 0 1817.84 1789.22 33.43 o 6 2 0 48.28 34.24 14.78 o 7 2 0 395.92 389.57 41.05 o 1 3 0 10109.88 10565.83 173.34 o 2 3 0 695.19 718.91 17.00 o 3 3 0 984.84 950.95 61.81 o 4 3 0 1155.92 1158.15 22.11 o 5 3 0 242.39 232.10 12.57 o 6 3 0 440.91 438.23 20.36 o 7 3 0 106.65 123.79 35.35 o 1 4 0 988.67 951.22 19.87 o 2 4 0 5528.71 5752.58 88.95 o 3 4 0 782.34 754.90 16.21 o 4 4 0 760.66 759.23 19.74 o 5 4 0 910.83 911.49 20.65 o 6 4 0 25.67 15.80 17.71 o 1 5 0 3422.24 3492.25 71.00 o 2 5 0 1023.77 1001.75 20.30 o 3 5 0 721.12 703.67 17.28 o 4 5 0 508.31 499.28 16.96 o 5 5 0 163.05 160.44 20.66 o 6 5 0 428.72 425.06 53.13 o 1 6 0 20.84 30.85 9.73 o 2 6 0 1407.04 1391.43 30.37 o 3 6 0 904.94 910.05 21.00 o 4 6 0 526.26 501.28 14.81 o 5 6 0 518.63 497.44 31.56 o 6 6 0 22.72 -14.84 34.35 o 1 7 0 646.30 603.72 23.75 o 2 7 0 436.49 435.72 16.98 o 3 7 0 1755.68 1740.34 32.19 o 4 7 0 379.54 366.01 15.99 o 5 7 0 16.45 -4.60 26.84 o 6 7 0 346.67 321.09 54.12 o 0 8 0 1710.92 1643.75 57.23 o 1 8 0 77.85 113.43 19.69 o 2 8 0 1155.20 1114.79 29.21 o 3 8 0 708.56 672.07 21.00 o 4 8 0 109.36 91.85 13.96 o 5 8 0 168.93 239.03 57.13 o 1 9 0 692.50 713.34 24.49 o 2 9 0 541.69 524.40 20.33 o 3 9 0 530.11 531.99 20.84 o 4 9 0 415.50 488.38 42.91 o 5 9 0 10.29 17.84 33.63 o 0 10 0 323.04 328.92 28.14 o 1 10 0 135.81 125.33 17.38 o 2 10 0 357.94 364.98 20.70 o 3 10 0 488.75 456.30 26.82 o 4 10 0 53.83 89.22 34.33 o 1 11 0 385.68 406.47 29.75 o 2 11 0 246.76 231.52 24.52 o 3 11 0 114.86 119.93 33.70 o 1 12 0 5.85 16.85 33.94 o 2 12 0 203.39 145.72 47.07 o -1 -13 1 21.01 3.75 41.12 o 0 -13 1 60.69 98.35 39.80 o -3 -12 1 17.27 6.97 40.10 o -2 -12 1 61.00 62.03 62.61 o -1 -12 1 105.17 133.91 43.55 o 0 -12 1 0.19 -18.07 18.07 o 1 -12 1 100.42 103.78 30.47 o 2 -12 1 168.72 140.17 33.66 o -4 -11 1 70.33 -18.43 45.30 o -3 -11 1 144.21 155.84 49.76 o -2 -11 1 141.41 145.63 20.56 o -1 -11 1 15.11 -10.54 15.69 o 0 -11 1 349.90 335.90 20.35 o 1 -11 1 173.38 153.50 18.98 o 2 -11 1 125.87 55.63 41.59 o 3 -11 1 218.18 236.24 47.73 o -4 -10 1 29.50 15.32 32.07 o -3 -10 1 318.78 308.75 33.92 o -2 -10 1 2.48 19.46 16.11 o -1 -10 1 438.57 445.00 24.08 o 0 -10 1 19.96 31.73 13.56 o 1 -10 1 443.66 476.81 24.12 o 2 -10 1 344.55 369.83 37.65 o 3 -10 1 343.88 320.89 50.87 o 4 -10 1 105.29 99.34 32.88 o -5 -9 1 107.67 139.49 45.79 o -4 -9 1 308.70 272.01 37.37 o -3 -9 1 186.17 161.85 19.39 o -2 -9 1 6.91 25.19 15.17 o -1 -9 1 109.18 112.55 17.84 o 0 -9 1 628.44 627.37 20.49 o 1 -9 1 112.85 123.47 13.68 o 2 -9 1 428.47 384.87 34.91 o 3 -9 1 290.22 291.04 49.51 o 4 -9 1 58.76 83.06 32.22 o 5 -9 1 297.36 261.99 39.28 o -5 -8 1 97.52 75.00 31.64 o -4 -8 1 315.38 300.97 19.85 o -3 -8 1 447.41 437.93 23.35 o -2 -8 1 226.87 221.16 18.29 o -1 -8 1 471.99 497.19 19.30 o 0 -8 1 342.81 346.52 16.04 o 1 -8 1 575.35 587.21 18.44 o 2 -8 1 695.20 662.83 40.52 o 3 -8 1 5.79 -12.48 26.19 o 4 -8 1 281.95 299.41 41.30 o 5 -8 1 5.66 7.65 29.91 o -6 -7 1 98.25 116.79 34.41 o -5 -7 1 295.41 264.39 34.09 o -4 -7 1 416.94 404.64 20.52 o -3 -7 1 152.25 193.20 19.50 o -2 -7 1 1638.28 1597.57 51.13 o -1 -7 1 121.07 109.02 13.52 o 0 -7 1 1190.00 1222.52 27.77 o 1 -7 1 1400.70 1508.68 28.84 o 2 -7 1 570.21 501.96 46.23 o 3 -7 1 284.76 241.11 29.42 o 4 -7 1 5.41 20.72 28.09 o 5 -7 1 523.37 657.01 69.16 o 6 -7 1 20.21 64.24 36.68 o -6 -6 1 41.78 38.58 31.34 o -5 -6 1 329.39 327.00 22.72 o -4 -6 1 672.64 614.72 25.77 o -3 -6 1 616.40 664.90 27.72 o -2 -6 1 54.81 47.68 14.54 o -1 -6 1 1626.11 1593.67 36.44 o 0 -6 1 1358.03 1383.92 28.60 o 1 -6 1 3611.55 3645.89 58.26 o 2 -6 1 996.10 1015.78 44.68 o 3 -6 1 135.34 72.84 24.93 o 4 -6 1 602.00 594.03 39.73 o 5 -6 1 23.78 71.82 49.10 o 6 -6 1 142.16 171.08 49.51 o -6 -5 1 58.85 34.72 29.28 o -5 -5 1 98.14 89.94 20.05 o -4 -5 1 319.21 322.50 19.82 o -3 -5 1 297.24 297.02 18.33 o -2 -5 1 1917.32 1782.57 68.94 o -1 -5 1 1127.67 1242.12 66.39 o 0 -5 1 3053.60 3071.67 56.23 o 1 -5 1 3863.72 4125.83 73.23 o 2 -5 1 744.56 751.79 21.75 o 3 -5 1 1167.01 1154.24 63.21 o 4 -5 1 99.19 53.90 30.38 o 5 -5 1 827.64 779.32 58.24 o 6 -5 1 239.78 183.07 34.03 o -6 -4 1 183.48 131.21 20.54 o -5 -4 1 394.90 404.76 25.83 o -4 -4 1 546.08 564.95 19.95 o -3 -4 1 1002.30 1025.64 24.38 o -2 -4 1 62.32 62.43 28.96 o -1 -4 1 1248.55 1142.09 32.08 o 0 -4 1 24.26 23.82 7.47 o 1 -4 1 2177.35 2147.38 44.00 o 3 -4 1 525.44 523.27 20.00 o 4 -4 1 2122.17 2082.01 51.07 o 5 -4 1 676.22 645.80 19.52 o 6 -4 1 587.68 586.88 27.18 o -7 -3 1 173.38 180.99 28.06 o -6 -3 1 31.84 58.02 15.03 o -5 -3 1 126.20 154.35 14.95 o -4 -3 1 470.40 485.94 18.70 o -3 -3 1 438.50 439.82 14.96 o -2 -3 1 2618.21 2490.48 45.96 o 0 -3 1 7442.33 7525.66 133.90 o 1 -3 1 1188.86 1184.86 32.78 o 2 -3 1 401.49 413.48 21.46 o 3 -3 1 3274.84 3277.82 60.17 o 4 -3 1 847.06 853.80 21.91 o 5 -3 1 646.16 663.67 18.05 o 6 -3 1 50.67 25.42 16.83 o -7 -2 1 16.21 38.97 30.10 o -6 -2 1 457.50 455.66 19.10 o -5 -2 1 14.32 37.30 13.83 o -4 -2 1 243.54 235.17 15.14 o -3 -2 1 2159.31 2115.62 36.52 o -2 -2 1 1168.54 1233.59 25.22 o -1 -2 1 7980.81 7892.33 168.45 o 0 -2 1 7963.52 8056.74 181.65 o 1 -2 1 6649.42 6820.13 133.29 o 2 -2 1 1375.39 1372.58 49.63 o 3 -2 1 2276.44 2320.43 36.96 o 4 -2 1 1240.97 1176.25 28.06 o 5 -2 1 177.92 158.57 27.60 o 6 -2 1 554.19 571.72 22.33 o 7 -2 1 218.69 206.89 25.55 o -7 -1 1 129.09 145.44 35.35 o -6 -1 1 57.90 14.64 14.66 o -5 -1 1 337.38 365.07 17.14 o -4 -1 1 848.28 880.78 22.91 o -3 -1 1 71.95 81.49 10.21 o -2 -1 1 9919.05 10253.14 159.20 o -1 -1 1 187.09 171.70 14.57 o 1 -1 1 2313.18 2442.20 31.59 o 2 -1 1 2704.57 2826.11 41.20 o 3 -1 1 3837.95 3782.96 52.81 o 4 -1 1 82.87 73.82 14.13 o 5 -1 1 2337.77 2379.52 40.49 o 6 -1 1 124.62 130.06 16.50 o 7 -1 1 172.56 138.10 28.41 o -7 0 1 5.11 14.62 22.20 o -6 0 1 643.34 606.88 21.96 o -5 0 1 112.94 109.42 13.10 o -4 0 1 40.15 19.73 13.63 o -3 0 1 182.55 163.44 8.32 o -2 0 1 350.79 365.44 11.64 o -1 0 1 2189.69 2050.51 39.86 o 1 0 1 1517.03 1464.66 18.46 o 2 0 1 1962.59 1850.22 26.34 o 3 0 1 1429.17 1443.54 23.24 o 4 0 1 1988.80 1933.97 31.14 o 5 0 1 114.49 109.39 14.03 o 6 0 1 650.11 675.14 21.97 o 7 0 1 861.47 853.46 38.15 o -7 1 1 98.15 155.44 54.55 o -6 1 1 48.09 57.27 16.51 o -5 1 1 348.57 357.29 15.83 o -4 1 1 828.92 888.12 20.30 o -3 1 1 70.98 104.45 8.77 o -2 1 1 10680.40 10946.07 159.80 o -1 1 1 149.85 159.54 14.98 o 1 1 1 2352.41 2526.85 33.83 o 2 1 1 2749.06 2779.50 38.53 o 3 1 1 3891.46 3852.30 49.93 o 4 1 1 94.40 116.89 10.45 o 5 1 1 2193.68 2233.74 37.10 o 6 1 1 128.22 118.35 18.38 o 7 1 1 187.81 206.61 29.01 o -7 2 1 5.44 17.70 22.52 o -6 2 1 418.32 420.54 17.03 o -5 2 1 60.59 45.48 11.08 o -4 2 1 261.05 254.74 12.54 o -3 2 1 1869.76 1921.91 35.89 o -2 2 1 1035.13 1123.66 22.42 o -1 2 1 7949.29 8028.17 142.21 o 0 2 1 8979.72 9099.70 141.10 o 1 2 1 7163.81 7459.40 109.78 o 2 2 1 1630.30 1533.58 22.89 o 3 2 1 2203.36 2332.30 37.90 o 4 2 1 1053.34 1058.72 24.17 o 5 2 1 130.04 99.28 10.96 o 6 2 1 541.54 527.44 20.75 o 7 2 1 197.45 186.27 26.19 o -7 3 1 159.56 282.93 49.95 o -6 3 1 79.87 65.89 17.68 o -5 3 1 123.65 124.23 12.22 o -4 3 1 518.47 537.44 15.50 o -3 3 1 435.94 441.18 13.18 o -2 3 1 2569.01 2538.50 42.52 o -1 3 1 357.77 367.17 11.15 o 0 3 1 6802.57 7133.23 119.36 o 1 3 1 1290.68 1219.13 27.54 o 2 3 1 499.47 491.48 13.17 o 3 3 1 3425.04 3383.21 48.07 o 4 3 1 879.74 909.28 19.32 o 5 3 1 575.44 587.12 18.71 o 6 3 1 65.02 63.51 16.28 o -6 4 1 144.62 130.89 25.73 o -5 4 1 500.00 505.30 17.49 o -4 4 1 537.24 538.17 17.90 o -3 4 1 928.93 934.91 20.01 o -2 4 1 33.95 45.76 9.89 o -1 4 1 1381.03 1289.14 23.39 o 0 4 1 65.80 40.96 8.35 o 1 4 1 2132.88 2127.38 39.27 o 2 4 1 1003.13 1004.68 24.91 o 3 4 1 500.21 515.40 15.86 o 4 4 1 1977.37 2020.28 36.84 o 5 4 1 669.01 623.93 16.84 o 6 4 1 599.73 584.94 23.04 o -6 5 1 110.99 48.95 33.48 o -5 5 1 83.57 88.33 13.98 o -4 5 1 350.99 383.68 16.49 o -3 5 1 290.90 298.54 12.73 o -2 5 1 1663.48 1608.94 29.00 o -1 5 1 1391.20 1423.32 31.45 o 0 5 1 3276.51 3343.35 63.10 o 1 5 1 4264.48 4481.21 93.74 o 2 5 1 794.13 764.34 16.29 o 3 5 1 990.26 976.52 22.62 o 4 5 1 110.15 117.15 12.45 o 5 5 1 685.33 634.86 25.50 o 6 5 1 181.98 172.11 25.70 o -6 6 1 46.16 15.72 28.57 o -5 6 1 378.06 368.63 24.29 o -4 6 1 651.92 618.83 18.90 o -3 6 1 803.37 768.65 19.20 o -2 6 1 33.27 29.52 9.72 o -1 6 1 1628.22 1633.54 33.09 o 0 6 1 1274.34 1332.14 31.96 o 1 6 1 3367.08 3579.77 71.47 o 2 6 1 1109.81 1071.62 23.21 o 3 6 1 129.61 147.40 18.16 o 4 6 1 551.64 542.88 19.31 o 5 6 1 24.13 51.60 21.17 o 6 6 1 143.75 45.17 50.59 o -6 7 1 158.10 133.40 45.56 o -5 7 1 283.28 277.40 54.22 o -4 7 1 414.46 404.41 14.17 o -3 7 1 151.48 150.09 10.38 o -2 7 1 1399.33 1443.29 40.51 o -1 7 1 198.51 159.74 28.08 o 0 7 1 1184.55 1249.96 31.17 o 1 7 1 1423.05 1532.72 35.67 o 2 7 1 502.83 495.84 28.75 o 3 7 1 224.82 225.14 19.30 o 4 7 1 4.68 20.81 16.91 o 5 7 1 489.55 456.65 35.01 o 6 7 1 14.78 13.40 35.08 o -5 8 1 145.04 170.90 34.71 o -4 8 1 284.96 267.08 23.20 o -3 8 1 432.43 424.67 14.31 o -2 8 1 238.78 234.11 15.12 o -1 8 1 344.46 389.38 21.03 o 0 8 1 295.80 290.64 16.84 o 1 8 1 504.80 505.11 19.93 o 2 8 1 684.80 647.55 22.47 o 3 8 1 6.08 -0.01 22.05 o 4 8 1 319.73 320.92 27.18 o 5 8 1 1.99 -55.44 61.61 o -5 9 1 104.66 152.95 35.28 o -4 9 1 284.52 308.70 51.78 o -3 9 1 189.88 181.30 16.96 o -2 9 1 54.39 53.32 14.28 o -1 9 1 124.49 150.83 15.09 o 0 9 1 600.74 576.88 21.94 o 1 9 1 137.99 158.56 14.54 o 2 9 1 426.68 424.08 22.42 o 3 9 1 266.31 244.39 38.21 o 4 9 1 58.96 62.22 21.40 o 5 9 1 283.35 270.77 90.71 o -4 10 1 28.52 2.59 50.81 o -3 10 1 297.49 294.72 20.92 o -2 10 1 0.23 -14.48 14.48 o -1 10 1 505.73 481.82 24.35 o 0 10 1 22.55 13.21 13.59 o 1 10 1 375.74 420.28 26.41 o 2 10 1 365.38 372.84 20.51 o 3 10 1 336.27 339.59 40.15 o 4 10 1 110.00 175.60 38.01 o -4 11 1 50.48 123.87 45.41 o -3 11 1 145.90 155.03 36.67 o -2 11 1 136.61 152.86 25.89 o -1 11 1 12.61 5.04 37.60 o 0 11 1 304.31 279.55 37.91 o 1 11 1 197.71 236.98 36.53 o 2 11 1 99.46 42.28 22.89 o 3 11 1 234.50 252.85 39.29 o -3 12 1 25.84 26.71 44.39 o -2 12 1 74.07 32.78 53.61 o -1 12 1 103.59 82.74 30.38 o 1 12 1 78.72 77.06 71.03 o 2 12 1 157.40 73.61 60.88 o 0 -13 2 61.35 20.45 33.82 o -2 -12 2 92.53 159.42 41.79 o -1 -12 2 63.48 84.23 23.77 o 0 -12 2 99.61 87.46 20.36 o 1 -12 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