#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017599.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_2017599_Fobs loop_ _publ_author_name 'G\'omez, Sandra L.' 'Palma, Alirio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets ; _journal_coeditor_code FA3218 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o233 _journal_page_last o240 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.688 _cell_angle_gamma 90.000 _cell_length_a 10.7475 _cell_length_b 10.7842 _cell_length_c 20.5812 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file fa3218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sam46' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.47 _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' 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 12737.69 11568.96 166.21 o 4 0 0 9123.76 9010.85 130.67 o 6 0 0 679.71 774.37 19.41 o 8 0 0 280.30 278.64 18.89 o 10 0 0 2680.08 3073.04 100.88 o 12 0 0 10.25 8.99 75.30 o 1 1 0 2504.33 2078.70 63.36 o 3 1 0 1903.01 1718.00 26.22 o 5 1 0 266.73 232.72 9.52 o 7 1 0 1228.90 1123.78 26.14 o 9 1 0 220.30 203.47 18.12 o 11 1 0 917.25 937.62 61.05 o 0 2 0 3712.19 3209.87 49.57 o 2 2 0 1125.53 1049.35 17.89 o 4 2 0 168.76 181.66 10.81 o 6 2 0 1340.71 1543.17 29.34 o 8 2 0 201.12 164.74 18.75 o 10 2 0 320.71 304.99 45.66 o 12 2 0 52.06 8.84 49.42 o 1 3 0 1629.33 1546.18 20.65 o 3 3 0 1545.18 1527.59 27.13 o 5 3 0 5214.11 5972.16 87.47 o 7 3 0 1172.14 1248.64 40.66 o 9 3 0 734.29 715.63 42.69 o 11 3 0 182.46 118.32 37.35 o 0 4 0 302.42 262.50 13.61 o 2 4 0 2994.42 2986.14 39.66 o 4 4 0 1388.33 1496.13 29.39 o 6 4 0 54.60 70.82 16.85 o 8 4 0 351.24 342.48 30.88 o 10 4 0 362.01 331.17 40.47 o 12 4 0 379.89 434.96 51.86 o 1 5 0 41.02 35.47 7.13 o 3 5 0 4033.28 4587.85 58.84 o 5 5 0 124.79 115.34 14.00 o 7 5 0 926.37 1099.46 40.58 o 9 5 0 35.97 -0.91 20.05 o 11 5 0 44.53 68.43 41.24 o 0 6 0 554.92 568.14 20.79 o 2 6 0 647.00 631.93 19.68 o 4 6 0 250.75 248.30 17.64 o 6 6 0 427.56 434.12 27.16 o 8 6 0 859.46 686.92 52.42 o 10 6 0 19.17 -19.54 40.44 o 1 7 0 610.00 559.69 16.91 o 3 7 0 873.65 870.72 32.66 o 5 7 0 24.00 5.78 14.79 o 7 7 0 23.09 0.75 17.66 o 9 7 0 404.15 426.22 50.86 o 0 8 0 95.73 62.49 22.61 o 2 8 0 56.59 57.37 15.08 o 4 8 0 608.35 506.39 28.62 o 6 8 0 587.53 621.27 33.26 o 8 8 0 1413.34 1803.10 64.28 o 10 8 0 28.49 -44.58 61.27 o 1 9 0 51.19 59.50 26.40 o 3 9 0 936.86 1065.19 45.28 o 5 9 0 3.22 -5.70 24.23 o 7 9 0 660.05 728.97 38.82 o 9 9 0 9.32 50.54 51.11 o 0 10 0 1280.96 1288.73 71.54 o 2 10 0 286.63 285.08 38.99 o 4 10 0 378.49 407.03 34.49 o 6 10 0 34.00 40.04 30.19 o 8 10 0 0.38 61.16 43.51 o 1 11 0 1085.85 1064.20 40.26 o 3 11 0 155.88 127.53 31.25 o 5 11 0 33.53 21.69 33.37 o 7 11 0 111.61 163.40 39.44 o 0 12 0 15.47 -5.21 36.16 o 2 12 0 49.81 28.17 35.90 o 4 12 0 112.72 93.62 38.11 o 1 13 0 14.33 23.75 47.34 o -11 1 1 41.72 -27.67 27.67 o -9 1 1 571.64 570.49 29.88 o -7 1 1 217.63 200.30 15.66 o -5 1 1 205.03 204.94 10.22 o -3 1 1 1589.74 1385.78 21.22 o -1 1 1 10551.43 9509.97 144.37 o 1 1 1 1536.42 1261.47 21.49 o 3 1 1 3000.07 2877.13 36.45 o 5 1 1 109.88 95.21 8.01 o 7 1 1 391.67 372.66 13.08 o 9 1 1 1028.52 1079.93 30.82 o 11 1 1 227.93 213.10 46.94 o -12 2 1 180.60 150.93 36.30 o -10 2 1 69.25 93.27 30.45 o -8 2 1 43.06 17.64 15.24 o -6 2 1 746.42 662.29 20.12 o -4 2 1 2849.09 2952.90 44.74 o -2 2 1 1231.84 1110.54 20.08 o 0 2 1 20342.72 18645.64 197.41 o 2 2 1 3782.95 3706.82 44.80 o 4 2 1 10.02 9.66 3.95 o 6 2 1 1872.08 1970.84 35.76 o 8 2 1 579.46 570.62 20.60 o 10 2 1 27.72 -13.68 28.08 o 12 2 1 116.91 79.42 38.02 o -11 3 1 231.00 124.04 45.62 o -9 3 1 502.26 473.84 28.98 o -7 3 1 109.54 59.88 16.21 o -5 3 1 243.69 232.23 21.89 o -3 3 1 3158.75 3051.48 44.99 o -1 3 1 632.79 565.42 10.50 o 1 3 1 5727.26 5612.12 58.99 o 3 3 1 1186.67 1195.66 20.48 o 5 3 1 1866.26 1973.46 32.38 o 7 3 1 208.01 196.69 20.77 o 9 3 1 687.30 655.79 33.12 o 11 3 1 397.08 375.95 47.18 o -12 4 1 21.54 -40.05 44.72 o -10 4 1 87.10 6.67 34.54 o -8 4 1 939.90 941.45 27.21 o -6 4 1 1290.94 1383.67 35.21 o -4 4 1 730.18 700.29 18.83 o -2 4 1 690.94 660.27 14.84 o 0 4 1 5469.77 5485.73 57.55 o 2 4 1 764.20 815.64 16.80 o 4 4 1 1313.64 1409.98 26.13 o 6 4 1 1070.80 1186.07 48.31 o 8 4 1 217.72 219.11 21.96 o 10 4 1 45.62 52.32 33.19 o 12 4 1 33.61 38.65 45.68 o -11 5 1 72.82 39.23 45.17 o -9 5 1 165.42 181.11 27.23 o -7 5 1 40.68 20.71 15.81 o -5 5 1 147.45 141.95 13.80 o -3 5 1 2768.00 3136.52 43.68 o -1 5 1 373.64 339.39 11.11 o 1 5 1 578.60 525.93 13.29 o 3 5 1 682.27 718.28 18.78 o 5 5 1 294.83 278.04 17.37 o 7 5 1 420.39 429.56 31.32 o 9 5 1 135.45 112.55 27.64 o 11 5 1 71.31 57.92 41.33 o -10 6 1 9.14 20.42 38.20 o -8 6 1 61.24 64.72 25.54 o -6 6 1 334.01 306.36 14.78 o -4 6 1 2095.87 2293.76 40.09 o -2 6 1 904.89 954.05 20.94 o 0 6 1 605.94 613.78 15.65 o 2 6 1 142.70 152.10 11.43 o 4 6 1 559.18 544.13 20.44 o 6 6 1 1068.50 1141.43 35.27 o 8 6 1 91.67 45.19 32.31 o 10 6 1 18.08 -1.42 37.06 o -9 7 1 74.56 38.27 31.07 o -7 7 1 86.74 113.78 15.72 o -5 7 1 251.45 246.48 19.38 o -3 7 1 671.76 768.10 24.07 o -1 7 1 178.29 205.03 13.81 o 1 7 1 497.87 465.26 16.52 o 3 7 1 784.03 804.74 26.73 o 5 7 1 1040.33 1065.74 40.84 o 7 7 1 656.88 725.69 35.39 o 9 7 1 63.08 52.85 28.51 o -10 8 1 21.48 66.44 59.66 o -8 8 1 61.16 50.63 29.62 o -6 8 1 230.00 216.24 25.71 o -4 8 1 947.51 896.75 29.08 o -2 8 1 474.40 443.56 21.93 o 0 8 1 8.77 -9.10 12.85 o 2 8 1 103.62 79.51 16.58 o 4 8 1 291.85 278.54 25.17 o 6 8 1 226.42 239.68 31.73 o 8 8 1 12.31 13.45 23.23 o 10 8 1 49.27 23.33 46.55 o -9 9 1 60.85 -15.77 49.97 o -7 9 1 371.67 442.96 34.03 o -5 9 1 179.23 144.83 29.67 o -3 9 1 214.93 170.26 22.93 o -1 9 1 1413.92 1479.55 36.00 o 1 9 1 312.53 330.19 26.78 o 3 9 1 773.10 824.32 31.03 o 5 9 1 113.05 68.43 29.87 o 7 9 1 1.23 6.07 26.14 o 9 9 1 142.52 65.66 51.62 o -8 10 1 88.89 73.37 43.00 o -6 10 1 132.82 101.40 35.69 o -4 10 1 9.29 -3.98 29.87 o -2 10 1 293.95 302.71 30.08 o 0 10 1 289.78 314.11 29.89 o 2 10 1 170.27 176.78 26.57 o 4 10 1 91.49 66.32 28.24 o 6 10 1 77.02 51.64 31.51 o 8 10 1 135.70 82.34 43.49 o -7 11 1 94.81 65.73 37.73 o -5 11 1 4.82 13.87 32.78 o -3 11 1 176.96 105.55 31.70 o -1 11 1 144.78 119.45 23.28 o 1 11 1 359.73 414.33 31.00 o 3 11 1 444.68 504.34 38.32 o 5 11 1 298.42 325.35 38.32 o -4 12 1 92.54 110.65 40.56 o -2 12 1 119.73 110.61 35.77 o 0 12 1 1.00 4.60 27.96 o 2 12 1 104.23 73.58 36.06 o 4 12 1 105.68 126.71 37.19 o -1 13 1 131.40 97.84 45.42 o 1 13 1 47.85 -4.85 44.54 o -12 0 2 46.59 31.49 86.03 o -10 0 2 2399.24 3152.21 228.37 o -8 0 2 2738.11 2930.69 64.91 o -6 0 2 4207.15 4663.38 81.98 o -4 0 2 2836.17 2835.15 47.59 o -2 0 2 11140.30 10490.20 129.95 o 2 0 2 87893.50 77385.49 1946.84 o 4 0 2 1577.36 1541.11 32.78 o 6 0 2 16.31 3.39 9.67 o 8 0 2 727.73 707.01 23.36 o 10 0 2 351.18 325.59 65.91 o 12 0 2 123.43 167.07 76.67 o -11 1 2 103.80 136.38 30.43 o -9 1 2 2507.25 2851.97 83.89 o -7 1 2 469.71 488.71 29.28 o -5 1 2 813.94 836.75 18.90 o -3 1 2 29.32 25.14 6.13 o -1 1 2 6512.65 5767.42 61.12 o 1 1 2 2929.04 2828.70 34.24 o 3 1 2 8397.25 8198.61 88.15 o 5 1 2 1328.64 1279.25 21.77 o 7 1 2 78.30 68.23 9.49 o 9 1 2 1281.64 1328.96 25.72 o 11 1 2 251.99 199.18 41.77 o -12 2 2 27.65 -5.63 43.91 o -10 2 2 187.26 102.43 35.38 o -8 2 2 1534.05 1582.85 47.02 o -6 2 2 160.37 134.20 15.85 o -4 2 2 1795.73 1746.08 28.22 o -2 2 2 2439.72 2252.69 33.26 o 0 2 2 17950.81 16057.32 149.35 o 2 2 2 5306.09 5225.49 61.29 o 4 2 2 1773.92 1741.09 27.40 o 6 2 2 645.75 605.36 15.59 o 8 2 2 1805.12 1833.44 41.75 o 10 2 2 964.39 1023.28 56.14 o 12 2 2 2.09 79.94 40.99 o -11 3 2 15.36 35.19 34.48 o -9 3 2 23.35 -17.66 26.29 o -7 3 2 1157.16 1311.05 37.72 o -5 3 2 1393.49 1450.88 31.43 o -3 3 2 4118.61 4310.99 67.38 o -1 3 2 1101.26 1025.76 16.13 o 1 3 2 3574.07 3388.88 38.62 o 3 3 2 14148.36 15138.14 167.19 o 5 3 2 2145.26 2310.85 34.82 o 7 3 2 2.23 5.75 19.42 o 9 3 2 239.31 223.71 34.47 o 11 3 2 293.27 231.26 40.54 o -12 4 2 123.15 88.39 43.34 o -10 4 2 462.27 518.90 46.41 o -8 4 2 868.11 939.19 26.46 o -6 4 2 364.52 365.55 20.50 o -4 4 2 882.13 881.04 20.27 o -2 4 2 3110.80 3230.34 40.62 o 0 4 2 1182.99 1117.23 17.87 o 2 4 2 652.11 668.20 14.92 o 4 4 2 110.41 101.80 10.56 o 6 4 2 298.50 278.29 11.85 o 8 4 2 190.52 164.11 21.91 o 10 4 2 36.14 8.64 30.91 o 12 4 2 133.59 93.68 57.13 o -11 5 2 100.75 68.35 40.52 o -9 5 2 31.09 -21.75 25.19 o -7 5 2 1161.08 1328.55 34.62 o -5 5 2 2120.83 2245.97 44.56 o -3 5 2 312.89 290.09 12.23 o -1 5 2 3225.03 3191.74 39.63 o 1 5 2 60.11 48.09 8.82 o 3 5 2 1893.83 1972.67 31.91 o 5 5 2 185.52 200.46 13.83 o 7 5 2 403.88 378.64 24.82 o 9 5 2 356.50 334.53 31.84 o 11 5 2 65.16 40.94 40.33 o -10 6 2 166.04 163.07 40.92 o -8 6 2 413.11 379.49 26.99 o -6 6 2 597.27 623.62 24.84 o -4 6 2 530.52 564.70 19.73 o -2 6 2 1858.24 1902.84 35.37 o 0 6 2 1184.63 1158.16 21.47 o 2 6 2 1432.26 1534.32 26.57 o 4 6 2 382.20 354.25 18.13 o 6 6 2 361.88 353.47 23.43 o 8 6 2 295.30 186.97 35.18 o 10 6 2 304.30 250.23 43.54 o -9 7 2 34.80 -1.73 30.26 o -7 7 2 480.96 461.24 37.73 o -5 7 2 305.05 309.78 18.78 o -3 7 2 566.06 536.76 19.93 o -1 7 2 1307.85 1387.52 26.69 o 1 7 2 33.63 6.14 10.41 o 3 7 2 334.21 332.75 20.76 o 5 7 2 1249.85 1232.27 39.12 o 7 7 2 126.28 104.68 23.08 o 9 7 2 308.03 301.96 39.50 o -10 8 2 86.04 -54.52 59.53 o -8 8 2 140.43 78.15 29.86 o -6 8 2 266.53 229.17 26.09 o -4 8 2 756.73 795.16 29.14 o -2 8 2 820.00 865.87 26.72 o 0 8 2 1100.36 1086.53 28.48 o 2 8 2 2933.32 3217.75 65.44 o 4 8 2 24.89 2.48 21.48 o 6 8 2 111.13 60.73 40.48 o 8 8 2 40.79 8.38 24.43 o 10 8 2 61.14 32.38 48.81 o -9 9 2 150.65 34.17 48.80 o -7 9 2 216.50 182.22 29.51 o -5 9 2 713.74 725.61 38.01 o -3 9 2 391.98 413.72 27.86 o -1 9 2 1264.99 1372.57 33.95 o 1 9 2 2351.84 2507.53 50.38 o 3 9 2 341.25 325.81 26.69 o 5 9 2 279.95 258.59 38.68 o 7 9 2 78.52 84.01 30.29 o 9 9 2 196.49 157.16 52.06 o -8 10 2 8.20 1.20 42.40 o -6 10 2 38.61 -8.14 30.53 o -4 10 2 93.39 65.24 28.11 o -2 10 2 349.13 436.39 32.49 o 0 10 2 996.08 978.22 33.97 o 2 10 2 916.58 924.61 38.88 o 4 10 2 102.44 120.17 29.26 o 6 10 2 89.76 30.88 33.50 o 8 10 2 76.09 82.38 32.86 o -5 11 2 63.63 43.98 36.44 o -3 11 2 94.78 101.57 31.72 o -1 11 2 6.01 33.78 23.20 o 1 11 2 54.46 41.42 24.27 o 3 11 2 392.68 341.62 41.28 o 5 11 2 8.13 -13.73 33.60 o -4 12 2 41.43 -10.99 37.59 o -2 12 2 39.33 19.70 35.25 o 0 12 2 100.31 97.33 30.17 o 2 12 2 14.01 -24.15 38.35 o 4 12 2 59.45 81.44 36.52 o -11 1 3 53.47 -5.64 37.73 o -9 1 3 169.42 104.17 21.41 o -7 1 3 1.38 -4.57 11.18 o -5 1 3 3721.70 3984.72 53.48 o -3 1 3 850.04 761.40 10.68 o -1 1 3 6771.57 6423.45 62.12 o 1 1 3 22707.17 21381.83 218.55 o 3 1 3 1136.46 1133.59 31.65 o 5 1 3 2342.86 2357.00 32.96 o 7 1 3 1254.68 1274.86 23.80 o 9 1 3 1966.21 2146.56 41.04 o 11 1 3 260.85 213.70 38.31 o -12 2 3 86.34 122.10 52.15 o -10 2 3 1055.05 1034.71 80.95 o -8 2 3 5.91 7.30 15.58 o -6 2 3 108.85 115.12 12.97 o -4 2 3 2808.39 2967.96 42.25 o -2 2 3 7529.03 7263.07 79.58 o 0 2 3 26728.50 24673.08 233.88 o 2 2 3 4784.62 4606.34 53.64 o 4 2 3 6141.17 6368.29 75.93 o 6 2 3 1033.65 1003.76 22.89 o 8 2 3 511.64 478.86 17.84 o 10 2 3 303.96 325.66 32.01 o 12 2 3 29.92 12.65 57.45 o -11 3 3 278.03 188.62 41.69 o -9 3 3 107.71 82.34 20.47 o -7 3 3 326.56 310.85 25.38 o -5 3 3 527.07 571.19 20.82 o -3 3 3 132.92 125.25 8.43 o -1 3 3 1209.98 1150.09 17.93 o 1 3 3 10182.76 9965.06 100.60 o 3 3 3 3757.91 4025.75 48.49 o 5 3 3 84.25 72.80 8.19 o 7 3 3 1313.04 1360.77 27.93 o 9 3 3 214.40 182.53 25.80 o 11 3 3 36.73 -7.98 35.59 o -12 4 3 92.95 77.71 46.05 o -10 4 3 298.72 299.13 38.20 o -8 4 3 1061.33 1126.89 43.24 o -6 4 3 610.59 659.01 23.48 o -4 4 3 93.44 77.62 8.90 o -2 4 3 3862.01 3970.79 49.91 o 0 4 3 1996.77 2028.87 26.16 o 2 4 3 4790.15 5081.87 61.64 o 4 4 3 4230.12 4753.12 58.06 o 6 4 3 12.55 23.39 10.02 o 8 4 3 116.26 55.19 26.52 o 10 4 3 358.67 345.66 40.04 o 12 4 3 128.54 7.03 42.94 o -11 5 3 51.21 88.97 46.05 o -9 5 3 343.46 299.91 29.53 o -7 5 3 1759.83 1900.92 45.65 o -5 5 3 52.39 30.27 9.87 o -3 5 3 799.14 786.58 18.99 o -1 5 3 82.30 76.38 7.58 o 1 5 3 695.99 645.84 18.54 o 3 5 3 297.46 290.80 16.94 o 5 5 3 216.78 176.50 13.58 o 7 5 3 320.64 302.97 22.56 o 9 5 3 96.05 18.97 29.35 o 11 5 3 81.11 -10.48 41.53 o -10 6 3 58.46 8.97 43.58 o -8 6 3 9.26 5.32 19.73 o -6 6 3 210.48 218.05 18.24 o -4 6 3 311.11 285.88 14.72 o -2 6 3 2136.58 2151.94 34.24 o 0 6 3 595.79 610.59 15.97 o 2 6 3 278.11 272.11 14.97 o 4 6 3 24.85 5.31 13.23 o 6 6 3 200.78 210.79 23.40 o 8 6 3 115.29 94.64 36.44 o 10 6 3 15.26 -26.71 36.67 o -9 7 3 71.31 49.39 30.93 o -7 7 3 678.80 839.74 41.94 o -5 7 3 941.94 1026.31 29.42 o -3 7 3 404.21 471.08 20.50 o -1 7 3 520.16 469.67 15.96 o 1 7 3 501.24 462.68 16.63 o 3 7 3 130.44 107.38 16.15 o 5 7 3 1244.99 1546.67 41.74 o 7 7 3 190.23 188.14 26.34 o 9 7 3 165.29 171.86 37.46 o -10 8 3 113.06 90.31 79.86 o -8 8 3 6.45 -27.63 27.63 o -6 8 3 361.61 323.70 34.95 o -4 8 3 1104.10 1041.75 29.11 o -2 8 3 530.01 490.23 19.63 o 0 8 3 576.50 504.44 21.14 o 2 8 3 61.84 55.95 15.35 o 4 8 3 244.36 226.58 25.72 o 6 8 3 103.06 44.74 25.16 o 8 8 3 4.59 -20.48 31.90 o 10 8 3 29.88 -17.15 47.38 o -9 9 3 184.35 160.11 51.41 o -7 9 3 208.70 294.17 43.29 o -5 9 3 18.23 39.72 27.02 o -3 9 3 205.51 219.16 32.97 o -1 9 3 260.83 250.31 19.98 o 1 9 3 1540.90 1603.96 39.14 o 3 9 3 41.24 36.05 22.12 o 5 9 3 296.24 331.36 34.90 o 7 9 3 37.38 8.91 30.15 o 9 9 3 222.24 192.81 53.41 o -8 10 3 118.91 13.33 49.46 o -6 10 3 192.29 137.71 33.66 o -4 10 3 35.56 32.03 28.12 o -2 10 3 153.50 141.20 27.15 o 0 10 3 652.67 641.14 32.53 o 2 10 3 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