#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011283.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_2011283_Fobs loop_ _publ_author_name 'Schneider, Monica' 'Linden, Anthony' 'Rippert, Andreas' _publ_section_title ; (M)- and (P)-8-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-8-methyl-8,9-dihydro-7H-dinaphth[2,1-c:1',2'-e]azepinium bromide solvates ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1004 _journal_page_last 1006 _journal_volume 56 _journal_year 2000 _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 98.015 _cell_angle_gamma 90.000 _cell_length_a 8.2340 _cell_length_b 12.2669 _cell_length_c 14.3806 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file sk1391IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' MS33a (HA9702)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.58 _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 -15 0 27.63 -0.71 35.60 o 2 -15 0 198.40 181.29 21.84 o 3 -15 0 26.97 15.07 25.34 o 0 -14 0 413.31 364.70 27.23 o 1 -14 0 277.38 298.68 22.65 o 2 -14 0 37.83 40.67 16.50 o 3 -14 0 126.96 111.98 18.44 o 4 -14 0 104.61 114.88 18.30 o 5 -14 0 28.04 42.70 18.30 o 1 -13 0 321.03 295.10 25.87 o 2 -13 0 283.68 253.57 25.21 o 3 -13 0 322.37 297.84 25.84 o 4 -13 0 1.65 -0.83 30.75 o 5 -13 0 65.94 63.57 17.58 o 6 -13 0 161.82 193.28 19.88 o 0 -12 0 208.61 211.50 19.58 o 1 -12 0 96.04 92.86 14.88 o 2 -12 0 53.41 42.64 12.88 o 3 -12 0 133.25 131.73 14.74 o 4 -12 0 240.00 199.24 19.67 o 5 -12 0 25.57 18.50 15.88 o 6 -12 0 6.35 1.33 34.72 o 1 -11 0 114.33 96.58 13.63 o 2 -11 0 895.20 840.99 38.53 o 3 -11 0 118.67 94.26 13.59 o 4 -11 0 13.03 -26.44 26.44 o 5 -11 0 309.43 251.70 24.19 o 6 -11 0 178.47 169.34 17.56 o 7 -11 0 54.58 94.21 17.81 o 0 -10 0 3098.41 2849.29 54.81 o 1 -10 0 408.97 414.21 31.27 o 2 -10 0 113.17 107.96 11.27 o 3 -10 0 15.23 3.17 22.68 o 4 -10 0 120.30 120.85 12.87 o 5 -10 0 278.09 320.57 31.20 o 6 -10 0 59.42 48.38 14.45 o 7 -10 0 18.37 14.68 32.10 o 8 -10 0 103.03 118.29 19.00 o 1 -9 0 330.61 334.37 27.58 o 2 -9 0 1106.68 1115.16 35.00 o 3 -9 0 612.47 484.43 28.98 o 4 -9 0 354.85 320.29 27.40 o 5 -9 0 145.11 176.46 15.08 o 6 -9 0 433.11 418.99 35.90 o 7 -9 0 145.65 160.23 16.48 o 8 -9 0 19.16 -3.58 33.38 o 0 -8 0 4968.24 4578.34 58.86 o 1 -8 0 244.84 257.75 22.68 o 2 -8 0 15.72 9.56 15.83 o 3 -8 0 566.11 521.39 26.66 o 4 -8 0 1427.32 1296.03 39.21 o 5 -8 0 561.63 550.37 32.04 o 6 -8 0 111.46 107.12 13.40 o 7 -8 0 254.53 239.87 19.16 o 8 -8 0 140.08 180.40 17.10 o 9 -8 0 21.81 -24.20 36.37 o 1 -7 0 456.08 413.96 21.29 o 2 -7 0 1805.55 1686.02 36.63 o 3 -7 0 554.27 594.73 25.64 o 4 -7 0 305.60 314.49 23.21 o 5 -7 0 213.46 205.70 17.27 o 6 -7 0 371.99 364.21 30.68 o 7 -7 0 78.46 91.91 14.21 o 8 -7 0 34.14 54.15 14.90 o 9 -7 0 95.46 61.34 18.14 o 0 -6 0 2252.64 2221.16 34.25 o 1 -6 0 3010.90 2947.46 39.85 o 2 -6 0 122.49 139.23 10.59 o 3 -6 0 900.87 936.71 27.80 o 4 -6 0 788.72 774.90 28.84 o 5 -6 0 547.99 535.22 27.96 o 6 -6 0 0.76 13.63 14.84 o 7 -6 0 579.45 537.61 35.45 o 8 -6 0 187.26 203.11 18.09 o 9 -6 0 22.52 18.98 25.23 o 1 -5 0 3085.14 2990.79 36.13 o 2 -5 0 6009.43 6446.09 55.33 o 3 -5 0 896.65 870.41 24.61 o 4 -5 0 38.98 32.04 7.33 o 5 -5 0 1754.11 1716.60 39.86 o 6 -5 0 806.57 843.63 33.68 o 7 -5 0 256.33 309.05 20.62 o 8 -5 0 55.29 50.99 14.43 o 10 -5 0 206.65 224.20 20.89 o 0 -4 0 3404.02 3208.76 31.64 o 1 -4 0 979.76 931.70 19.12 o 2 -4 0 284.33 317.71 14.33 o 3 -4 0 3030.73 3040.03 39.89 o 4 -4 0 2353.23 2268.42 39.83 o 5 -4 0 90.71 103.91 10.37 o 6 -4 0 228.15 210.28 17.25 o 7 -4 0 295.71 256.97 19.88 o 8 -4 0 659.54 763.88 38.58 o 10 -4 0 7.68 21.79 36.11 o 1 -3 0 6137.69 5905.69 38.81 o 2 -3 0 6506.05 6791.58 46.88 o 3 -3 0 3567.82 3796.79 41.02 o 4 -3 0 276.26 298.25 17.30 o 5 -3 0 1993.00 1987.73 40.48 o 6 -3 0 2104.28 2023.90 46.25 o 7 -3 0 74.12 81.06 11.42 o 8 -3 0 63.39 47.97 13.80 o 9 -3 0 101.68 85.54 16.50 o 10 -3 0 188.52 204.25 19.57 o 0 -2 0 4089.73 3970.62 24.46 o 1 -2 0 2322.69 2426.78 21.56 o 2 -2 0 5730.28 5892.51 40.19 o 3 -2 0 3347.08 3406.41 36.57 o 4 -2 0 5575.58 5810.76 55.71 o 5 -2 0 2227.01 2256.72 40.97 o 6 -2 0 127.92 128.56 11.64 o 7 -2 0 203.47 209.64 17.41 o 8 -2 0 518.17 533.31 33.71 o 9 -2 0 0.07 -17.43 29.04 o 10 -2 0 62.54 12.56 36.33 o 1 -1 0 669.52 743.13 10.49 o 2 -1 0 17711.66 17107.14 120.24 o 3 -1 0 4249.18 4240.63 39.13 o 4 -1 0 1517.16 1548.89 29.20 o 5 -1 0 469.27 488.68 22.60 o 6 -1 0 301.49 331.33 22.98 o 7 -1 0 128.52 150.11 12.51 o 8 -1 0 73.81 67.24 12.88 o 9 -1 0 68.59 74.26 15.62 o 10 -1 0 12.23 8.16 24.08 o 2 0 0 3066.29 3105.55 18.93 o 3 0 0 1266.93 1253.33 15.45 o 4 0 0 1877.34 1839.70 22.15 o 5 0 0 2989.78 3089.34 32.55 o 6 0 0 87.16 87.95 6.62 o 7 0 0 367.82 399.70 28.27 o 8 0 0 142.07 142.62 18.13 o 9 0 0 139.96 152.34 11.18 o 10 0 0 0.91 13.52 17.22 o 1 1 0 657.76 728.29 10.47 o 2 1 0 17983.78 17793.04 122.74 o 3 1 0 4074.47 4135.37 38.58 o 4 1 0 1565.82 1657.08 30.35 o 5 1 0 671.04 717.51 25.23 o 6 1 0 313.05 365.23 23.20 o 7 1 0 145.92 119.02 11.88 o 8 1 0 82.77 83.51 13.13 o 9 1 0 97.42 108.26 15.46 o 10 1 0 23.41 26.03 34.22 o 0 2 0 3350.42 3311.51 22.37 o 1 2 0 2492.82 2651.95 22.52 o 2 2 0 5747.22 5961.20 40.62 o 3 2 0 3140.32 3280.35 35.91 o 4 2 0 5205.70 5478.32 53.84 o 5 2 0 2060.65 2068.16 39.84 o 6 2 0 133.48 148.49 14.81 o 7 2 0 221.91 254.89 24.07 o 8 2 0 478.19 488.83 34.66 o 9 2 0 7.92 7.74 20.21 o 10 2 0 58.30 37.66 18.34 o 1 3 0 6618.82 6611.15 40.97 o 2 3 0 7090.09 7623.03 49.64 o 3 3 0 4259.10 4477.78 44.51 o 4 3 0 300.70 338.87 18.75 o 5 3 0 1964.00 2052.75 40.58 o 6 3 0 2224.12 2189.77 47.17 o 7 3 0 95.87 99.87 12.11 o 8 3 0 63.42 68.84 13.69 o 9 3 0 122.70 114.13 16.33 o 10 3 0 216.59 236.61 20.77 o 0 4 0 3243.76 3163.37 31.68 o 1 4 0 1061.25 1024.64 19.80 o 2 4 0 263.66 294.91 14.20 o 3 4 0 3129.46 3189.57 40.60 o 4 4 0 2550.39 2610.10 41.51 o 5 4 0 194.57 216.68 14.46 o 6 4 0 261.09 255.17 24.13 o 7 4 0 215.93 191.66 18.82 o 8 4 0 690.59 709.96 39.08 o 9 4 0 14.34 -33.07 33.07 o 10 4 0 6.61 16.28 35.07 o 1 5 0 2867.30 2811.40 35.31 o 2 5 0 6003.53 6523.34 56.07 o 3 5 0 888.51 870.49 25.17 o 4 5 0 45.37 7.63 15.92 o 5 5 0 1750.97 1815.63 41.01 o 6 5 0 867.52 855.11 35.26 o 7 5 0 289.46 278.25 21.27 o 8 5 0 63.84 60.22 14.85 o 9 5 0 61.53 57.91 16.99 o 10 5 0 201.69 211.20 20.91 o 0 6 0 2476.38 2529.08 36.53 o 1 6 0 3122.96 3025.14 40.63 o 2 6 0 127.04 151.46 10.49 o 3 6 0 693.84 764.87 25.49 o 4 6 0 883.18 837.65 29.62 o 5 6 0 734.99 727.04 31.41 o 6 6 0 0.15 15.29 22.63 o 7 6 0 678.73 663.56 38.72 o 8 6 0 215.76 212.01 18.17 o 9 6 0 40.14 0.60 34.84 o 1 7 0 384.72 368.54 20.53 o 2 7 0 1773.71 1691.59 36.12 o 3 7 0 668.71 682.88 27.51 o 4 7 0 297.20 283.33 23.53 o 5 7 0 210.74 202.03 17.40 o 6 7 0 422.71 426.55 30.47 o 7 7 0 141.92 183.49 16.75 o 8 7 0 29.20 6.04 30.27 o 9 7 0 120.88 109.90 18.87 o 0 8 0 5406.65 5229.44 62.28 o 1 8 0 140.41 151.89 12.52 o 2 8 0 15.70 14.02 16.23 o 3 8 0 592.72 576.20 27.69 o 4 8 0 1411.09 1417.61 40.87 o 5 8 0 553.91 559.32 33.93 o 6 8 0 116.96 102.93 13.84 o 7 8 0 287.99 262.35 24.84 o 8 8 0 156.11 155.42 17.95 o 9 8 0 46.12 48.89 18.39 o 1 9 0 416.34 372.92 30.35 o 2 9 0 1210.34 1234.99 37.35 o 3 9 0 629.63 651.97 30.96 o 4 9 0 361.91 364.77 29.54 o 5 9 0 195.58 199.22 17.00 o 6 9 0 455.39 482.41 36.00 o 7 9 0 140.70 150.23 16.63 o 8 9 0 21.04 21.51 35.24 o 0 10 0 2591.58 2380.09 51.57 o 1 10 0 557.45 539.84 36.32 o 2 10 0 113.48 119.22 11.84 o 3 10 0 37.21 45.12 11.27 o 4 10 0 186.24 213.61 19.76 o 5 10 0 248.35 308.99 22.98 o 6 10 0 62.37 62.01 15.26 o 7 10 0 29.53 23.01 33.50 o 8 10 0 102.04 121.08 19.33 o 1 11 0 160.15 165.05 14.40 o 2 11 0 891.86 823.30 38.39 o 3 11 0 155.90 154.05 13.90 o 4 11 0 16.33 -16.05 27.39 o 5 11 0 355.36 328.04 23.66 o 6 11 0 196.44 191.05 18.19 o 7 11 0 60.18 -20.79 38.80 o 0 12 0 340.00 335.35 23.21 o 1 12 0 162.38 137.36 16.45 o 2 12 0 49.99 39.53 13.58 o 3 12 0 146.00 153.72 15.07 o 4 12 0 306.81 366.58 33.34 o 5 12 0 17.85 -9.44 34.02 o 6 12 0 8.61 38.71 17.50 o 1 13 0 279.62 239.11 21.36 o 2 13 0 296.30 298.95 25.77 o 3 13 0 297.64 351.16 26.03 o 4 13 0 1.53 -22.60 32.15 o 5 13 0 65.51 49.25 18.39 o 6 13 0 125.83 151.45 20.26 o 0 14 0 436.79 378.56 28.41 o 1 14 0 272.55 297.84 28.67 o 2 14 0 35.95 32.11 16.44 o 3 14 0 133.42 170.01 18.28 o 4 14 0 114.16 103.66 19.41 o 5 14 0 36.58 34.45 39.51 o 1 15 0 16.91 34.09 37.86 o 2 15 0 148.16 115.51 22.31 o 3 15 0 15.66 -3.16 38.41 o -3 -15 1 73.15 100.80 18.39 o -2 -15 1 4.77 -24.68 44.04 o -1 -15 1 119.63 133.37 20.06 o 0 -15 1 81.81 85.41 12.37 o 1 -15 1 38.50 55.22 17.37 o 2 -15 1 21.70 13.47 34.25 o 3 -15 1 65.18 24.03 40.24 o -5 -14 1 96.67 99.82 20.07 o -4 -14 1 1.98 24.17 25.02 o -3 -14 1 20.75 -33.89 33.89 o -2 -14 1 63.71 47.47 18.31 o -1 -14 1 124.75 101.13 19.12 o 0 -14 1 322.40 309.75 18.29 o 1 -14 1 234.35 218.65 20.58 o 2 -14 1 57.54 38.05 16.23 o 3 -14 1 148.63 160.18 17.94 o 4 -14 1 89.48 125.94 18.23 o -6 -13 1 2.15 34.88 36.37 o -5 -13 1 9.03 42.38 16.58 o -4 -13 1 135.16 146.59 17.60 o -3 -13 1 215.78 247.20 23.51 o -2 -13 1 88.10 76.88 16.40 o -1 -13 1 229.03 210.22 18.79 o 0 -13 1 238.98 237.57 27.64 o 1 -13 1 288.26 242.56 23.51 o 2 -13 1 207.87 252.20 22.88 o 3 -13 1 22.84 26.92 28.51 o 4 -13 1 263.78 280.42 25.25 o 5 -13 1 57.82 16.65 35.59 o 6 -13 1 186.21 255.83 23.26 o -7 -12 1 25.06 21.87 36.72 o -6 -12 1 87.94 117.59 17.86 o -5 -12 1 136.08 123.20 16.23 o -4 -12 1 23.10 37.72 14.06 o -3 -12 1 310.81 284.91 22.91 o -2 -12 1 306.22 349.11 33.76 o -1 -12 1 318.40 283.29 24.44 o 0 -12 1 208.45 196.83 11.45 o 1 -12 1 672.91 602.74 37.03 o 2 -12 1 244.13 219.97 21.60 o 3 -12 1 171.85 184.57 15.45 o 4 -12 1 28.59 50.17 14.59 o 5 -12 1 17.41 20.53 29.83 o 6 -12 1 154.27 151.68 18.72 o -7 -11 1 60.30 27.71 35.72 o -6 -11 1 107.89 115.28 16.59 o -5 -11 1 290.18 278.25 24.79 o -4 -11 1 91.50 94.76 13.66 o -3 -11 1 721.48 701.92 37.15 o -2 -11 1 192.97 173.94 14.72 o -1 -11 1 185.03 151.51 14.94 o 0 -11 1 1148.47 1065.44 28.62 o 1 -11 1 414.46 342.92 29.08 o 2 -11 1 243.21 215.58 19.68 o 3 -11 1 25.50 33.45 12.24 o 4 -11 1 398.42 318.59 24.51 o 5 -11 1 373.74 399.12 35.35 o 6 -11 1 104.31 110.02 16.75 o 7 -11 1 16.27 21.30 24.74 o -8 -10 1 2.93 24.35 36.52 o -7 -10 1 155.71 143.17 17.62 o -6 -10 1 241.72 259.11 23.27 o -5 -10 1 265.45 251.60 21.12 o -4 -10 1 22.04 3.21 12.00 o -3 -10 1 336.18 313.18 27.32 o -2 -10 1 951.51 867.10 35.49 o -1 -10 1 192.14 179.47 15.13 o 0 -10 1 128.38 132.23 8.39 o 1 -10 1 198.66 173.00 14.35 o 2 -10 1 1344.24 1212.43 39.31 o 3 -10 1 374.64 389.09 28.74 o 4 -10 1 70.81 73.17 12.60 o 5 -10 1 112.93 108.32 14.30 o 6 -10 1 30.71 34.69 14.57 o 7 -10 1 192.11 215.18 21.15 o 8 -10 1 71.78 56.59 19.17 o -8 -9 1 98.49 109.45 18.40 o -7 -9 1 86.17 66.46 15.61 o -6 -9 1 156.83 172.57 16.70 o -5 -9 1 18.30 17.32 24.70 o -4 -9 1 1362.50 1229.87 40.60 o -3 -9 1 174.50 173.73 15.93 o -2 -9 1 104.16 91.63 9.71 o -1 -9 1 174.99 185.44 17.62 o 0 -9 1 807.39 791.15 21.32 o 1 -9 1 317.62 300.33 22.47 o 2 -9 1 417.19 404.19 25.59 o 3 -9 1 49.30 61.23 10.23 o 4 -9 1 279.16 319.95 25.95 o 5 -9 1 535.59 490.49 34.79 o 6 -9 1 14.39 16.54 27.51 o 7 -9 1 71.99 61.80 15.77 o 8 -9 1 48.64 81.14 17.37 o -9 -8 1 66.01 35.95 37.83 o -8 -8 1 20.27 -13.43 31.92 o -7 -8 1 64.71 88.36 14.99 o -6 -8 1 497.74 459.05 34.37 o -5 -8 1 205.92 184.58 14.50 o -4 -8 1 342.72 336.82 25.85 o -3 -8 1 502.09 561.91 25.98 o -2 -8 1 1112.32 1028.09 31.45 o -1 -8 1 1965.82 1943.67 45.41 o 0 -8 1 197.17 211.28 13.27 o 1 -8 1 161.07 149.04 12.08 o 2 -8 1 528.47 486.80 24.64 o 3 -8 1 649.62 597.13 27.74 o 4 -8 1 216.37 219.92 16.18 o 5 -8 1 16.54 18.09 10.69 o 6 -8 1 169.62 166.37 16.39 o 7 -8 1 213.23 248.44 22.88 o 8 -8 1 94.41 17.05 35.88 o 9 -8 1 13.80 15.45 21.72 o -9 -7 1 261.98 271.65 23.50 o -8 -7 1 539.70 407.38 40.71 o -7 -7 1 280.99 286.05 23.19 o -6 -7 1 51.26 45.85 11.74 o -5 -7 1 291.46 289.01 24.85 o -4 -7 1 811.49 804.04 30.69 o -3 -7 1 1120.75 1114.19 32.13 o -2 -7 1 302.00 306.22 20.52 o -1 -7 1 782.91 830.56 28.13 o 0 -7 1 1482.91 1294.75 22.00 o 1 -7 1 1920.19 1778.60 35.18 o 2 -7 1 22.73 28.18 7.10 o 3 -7 1 197.50 204.79 14.66 o 4 -7 1 470.54 420.01 26.89 o 5 -7 1 280.14 278.27 26.89 o 6 -7 1 51.12 73.67 11.40 o 7 -7 1 74.26 99.97 13.57 o 8 -7 1 233.35 237.89 20.36 o 9 -7 1 94.31 75.76 18.49 o -9 -6 1 56.96 30.86 34.42 o -8 -6 1 78.80 67.21 14.67 o -7 -6 1 226.87 200.44 16.89 o -6 -6 1 1439.47 1390.81 43.44 o -5 -6 1 717.52 662.11 30.68 o -4 -6 1 126.20 117.49 10.68 o -3 -6 1 61.57 51.95 7.23 o -2 -6 1 2965.99 2850.89 41.79 o -1 -6 1 1108.53 1219.83 29.15 o 0 -6 1 813.88 793.98 57.01 o 1 -6 1 646.54 605.46 20.46 o 2 -6 1 1274.81 1170.24 28.69 o 3 -6 1 192.42 227.02 17.19 o 4 -6 1 421.94 360.47 23.10 o 5 -6 1 360.76 340.73 26.42 o 6 -6 1 241.32 247.79 19.29 o 7 -6 1 557.50 553.96 34.76 o 8 -6 1 10.96 -29.91 29.91 o 9 -6 1 15.54 10.50 17.15 o -10 -5 1 17.40 47.24 18.09 o -8 -5 1 104.39 129.89 14.64 o -7 -5 1 754.25 765.05 37.89 o -6 -5 1 308.13 320.05 25.89 o -5 -5 1 178.07 141.86 11.97 o -4 -5 1 2267.67 2124.26 40.56 o -3 -5 1 1662.05 1492.85 30.81 o -2 -5 1 1046.99 1100.90 24.76 o -1 -5 1 772.67 776.70 20.10 o 0 -5 1 161.31 157.57 12.93 o 1 -5 1 960.89 874.89 20.86 o 2 -5 1 1045.55 1010.59 24.24 o 3 -5 1 35.35 52.54 6.68 o 4 -5 1 1154.69 1083.45 31.15 o 5 -5 1 1052.74 1007.62 34.38 o 6 -5 1 1110.53 1037.08 37.87 o 7 -5 1 597.22 584.01 34.68 o 8 -5 1 22.77 -14.66 30.12 o -10 -4 1 105.96 123.15 19.90 o -8 -4 1 22.09 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