#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013953.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_2013953_Fobs loop_ _publ_author_name 'Muthukumar, Manivannan' 'Thanikasalam, Kanagasabapathy' 'Mohamed, E. Mothi' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o421 _journal_page_last o426 _journal_volume 60 _journal_year 2004 _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 102.257 _cell_angle_gamma 90.000 _cell_length_a 30.1891 _cell_length_b 14.8005 _cell_length_c 9.7965 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file fa1057IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' BDPBT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.65 _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 10 0 0 506.95 592.21 27.34 o 12 0 0 2264.59 2249.10 54.81 o 14 0 0 71.81 107.29 38.03 o 16 0 0 717.83 1137.75 35.10 o 18 0 0 128.57 169.98 31.59 o 20 0 0 2090.72 1982.25 70.53 o 22 0 0 4725.46 4550.16 115.59 o 24 0 0 1026.37 947.92 89.72 o 26 0 0 122.29 137.73 44.95 o 28 0 0 5324.38 6027.09 298.74 o 30 0 0 446.95 306.59 45.52 o 32 0 0 172.49 222.03 53.28 o 34 0 0 355.58 278.23 49.79 o 36 0 0 722.72 779.94 167.01 o 38 0 0 197.73 223.23 223.23 o 5 1 0 3795.88 3515.84 61.70 o 7 1 0 15286.11 13676.50 173.72 o 9 1 0 4131.77 3636.32 51.20 o 11 1 0 3907.54 3462.56 59.78 o 13 1 0 3723.96 3832.73 58.28 o 15 1 0 1209.76 1637.12 37.16 o 17 1 0 8517.86 8539.47 125.57 o 19 1 0 38.29 -10.83 24.22 o 21 1 0 2105.41 2037.41 50.74 o 23 1 0 0.39 10.98 24.55 o 25 1 0 3104.42 3217.39 77.44 o 27 1 0 47.84 29.56 33.28 o 29 1 0 1594.64 1551.73 58.29 o 31 1 0 904.94 898.53 57.12 o 33 1 0 1059.36 1027.04 61.10 o 35 1 0 217.25 197.60 71.39 o 37 1 0 880.73 871.63 118.10 o 2 2 0 2380.34 1915.73 115.22 o 4 2 0 11852.72 11242.09 142.76 o 6 2 0 67910.73 64060.86 859.95 o 8 2 0 306.45 280.56 27.53 o 10 2 0 1476.33 1415.90 31.00 o 12 2 0 1336.71 1265.07 32.23 o 14 2 0 785.25 790.79 34.99 o 16 2 0 14082.25 14615.88 216.00 o 18 2 0 414.34 412.57 20.76 o 20 2 0 2458.74 2634.33 69.20 o 22 2 0 4719.98 4846.86 116.25 o 24 2 0 6223.60 6315.13 124.73 o 26 2 0 1986.40 1903.97 53.86 o 28 2 0 129.18 121.37 33.68 o 30 2 0 449.22 431.81 27.65 o 32 2 0 150.92 75.86 42.07 o 34 2 0 1278.98 1146.36 88.39 o 36 2 0 4.88 -45.71 45.71 o 38 2 0 289.37 369.73 92.77 o 1 3 0 6376.50 5920.16 79.22 o 3 3 0 26656.85 24307.50 286.45 o 5 3 0 3899.53 3840.04 55.26 o 7 3 0 503.45 666.53 22.57 o 9 3 0 5689.40 5750.52 90.40 o 11 3 0 5205.81 5740.77 99.76 o 13 3 0 2651.23 3065.22 67.40 o 15 3 0 10.68 9.14 22.38 o 17 3 0 2992.80 2999.71 84.11 o 19 3 0 2.70 36.59 22.35 o 21 3 0 8.80 -9.12 22.35 o 23 3 0 2642.30 2526.50 91.00 o 25 3 0 3290.96 3289.85 92.77 o 27 3 0 554.48 500.81 30.63 o 29 3 0 915.27 991.33 49.86 o 31 3 0 245.39 216.63 65.59 o 33 3 0 460.29 347.29 45.25 o 35 3 0 168.30 153.39 67.68 o 37 3 0 0.91 0.00 64.38 o 0 4 0 8220.25 7831.39 145.55 o 2 4 0 1450.42 1378.07 19.79 o 4 4 0 6949.31 6489.12 93.51 o 6 4 0 31.17 54.05 54.05 o 8 4 0 6670.61 6459.51 94.35 o 10 4 0 1734.53 1839.70 35.22 o 12 4 0 4070.32 4155.79 77.21 o 14 4 0 1243.77 1223.11 44.98 o 16 4 0 732.55 855.22 28.57 o 18 4 0 135.64 82.39 22.42 o 20 4 0 324.30 392.37 22.38 o 22 4 0 129.14 134.86 28.12 o 24 4 0 3796.10 4092.88 102.99 o 26 4 0 2523.22 2434.68 86.31 o 28 4 0 7.75 10.98 26.29 o 30 4 0 114.79 66.82 58.26 o 32 4 0 655.02 535.69 52.41 o 34 4 0 4.56 51.89 44.24 o 36 4 0 171.17 167.01 71.09 o 1 5 0 6346.92 5556.49 74.50 o 3 5 0 846.73 827.62 20.51 o 5 5 0 1834.33 2048.53 41.99 o 7 5 0 7790.36 7737.86 104.77 o 9 5 0 903.93 940.95 30.64 o 11 5 0 5742.81 5739.39 94.06 o 13 5 0 705.74 861.89 28.36 o 15 5 0 73.39 64.38 22.49 o 17 5 0 600.19 645.63 28.60 o 19 5 0 586.85 650.41 32.10 o 21 5 0 5363.79 5763.53 172.44 o 23 5 0 961.65 918.01 55.56 o 25 5 0 957.60 849.19 44.80 o 27 5 0 3556.87 4035.33 122.25 o 29 5 0 35.25 90.13 40.76 o 31 5 0 18.68 6.49 40.33 o 33 5 0 76.66 88.36 49.39 o 35 5 0 326.97 318.18 81.31 o 0 6 0 101.58 56.75 56.75 o 2 6 0 10189.79 9439.58 127.68 o 4 6 0 1828.26 1727.68 39.46 o 6 6 0 483.11 360.59 19.69 o 8 6 0 5013.30 5090.61 80.57 o 10 6 0 4611.08 4681.22 69.17 o 12 6 0 997.39 1376.37 35.07 o 14 6 0 652.70 791.95 28.66 o 16 6 0 1424.67 1350.41 45.06 o 18 6 0 369.60 386.41 23.28 o 20 6 0 3377.74 3526.18 89.90 o 22 6 0 2376.27 2567.51 76.46 o 24 6 0 168.52 165.71 24.13 o 26 6 0 0.21 0.00 23.95 o 28 6 0 626.15 658.68 67.85 o 30 6 0 0.56 15.82 33.51 o 32 6 0 936.57 918.68 82.92 o 34 6 0 61.57 -18.37 63.93 o 36 6 0 391.61 342.69 103.90 o 1 7 0 24225.07 24807.12 314.36 o 3 7 0 4014.54 4286.58 60.40 o 5 7 0 32311.76 32537.93 416.37 o 7 7 0 2351.03 2749.49 46.40 o 9 7 0 284.38 203.32 22.57 o 11 7 0 7943.21 7878.68 140.83 o 13 7 0 900.74 838.63 25.54 o 15 7 0 606.02 536.31 28.66 o 17 7 0 457.27 419.74 26.88 o 19 7 0 23.30 10.02 24.06 o 21 7 0 400.71 417.43 29.81 o 23 7 0 1324.55 1450.87 67.30 o 25 7 0 21.19 16.53 29.38 o 27 7 0 83.13 90.03 29.64 o 29 7 0 337.47 348.47 55.22 o 31 7 0 63.08 -18.55 63.92 o 33 7 0 2150.65 1936.51 136.55 o 35 7 0 542.93 588.11 195.57 o 0 8 0 299.83 125.84 27.96 o 2 8 0 3587.02 4079.41 64.84 o 4 8 0 15590.30 16000.40 210.61 o 6 8 0 1571.62 2099.34 39.46 o 8 8 0 297.84 308.70 19.65 o 10 8 0 1651.50 1595.32 39.32 o 12 8 0 4949.86 5361.53 87.84 o 14 8 0 258.07 272.58 22.60 o 16 8 0 3977.74 3946.94 96.37 o 18 8 0 3849.35 3842.65 96.25 o 20 8 0 53.62 27.55 22.49 o 22 8 0 452.52 512.15 44.92 o 24 8 0 13.69 33.15 28.95 o 26 8 0 143.48 132.38 49.29 o 28 8 0 0.36 -30.78 30.78 o 30 8 0 120.96 165.46 63.70 o 32 8 0 586.29 474.48 71.12 o 34 8 0 12.95 0.00 63.81 o 1 9 0 18.20 37.56 22.94 o 3 9 0 449.89 444.81 18.61 o 5 9 0 1454.98 1470.96 37.16 o 7 9 0 947.62 928.52 24.95 o 9 9 0 592.26 698.84 23.11 o 11 9 0 741.47 814.14 24.83 o 13 9 0 962.12 1007.36 39.84 o 15 9 0 3454.65 3598.14 81.46 o 17 9 0 3349.54 3545.56 95.32 o 19 9 0 944.23 1025.46 47.47 o 21 9 0 5946.07 6446.28 160.86 o 23 9 0 48.54 30.17 24.16 o 25 9 0 733.82 637.36 55.17 o 27 9 0 526.82 532.57 55.17 o 29 9 0 124.44 55.18 63.59 o 31 9 0 55.26 110.01 63.59 o 33 9 0 173.74 165.78 78.25 o 0 10 0 105.27 69.88 27.90 o 2 10 0 130.66 136.31 19.80 o 4 10 0 338.29 326.06 18.59 o 6 10 0 17.83 15.93 21.06 o 8 10 0 0.38 7.93 20.97 o 10 10 0 2036.01 2093.49 45.98 o 12 10 0 99.24 73.93 22.61 o 14 10 0 1035.93 1144.67 47.97 o 16 10 0 70.11 90.35 34.09 o 18 10 0 4.05 27.60 22.61 o 20 10 0 127.67 165.23 28.38 o 22 10 0 485.07 561.02 55.24 o 24 10 0 88.63 69.04 55.16 o 26 10 0 33.39 -41.18 49.84 o 28 10 0 277.02 220.21 63.60 o 30 10 0 1.57 -55.10 63.60 o 32 10 0 0.02 55.35 78.25 o 1 11 0 2083.91 2318.89 59.33 o 3 11 0 212.56 239.97 22.55 o 5 11 0 836.79 781.15 22.73 o 7 11 0 11.78 -19.70 19.70 o 9 11 0 303.81 284.44 24.22 o 11 11 0 917.59 988.05 39.31 o 13 11 0 2.34 -9.23 22.61 o 15 11 0 2511.15 2564.62 76.30 o 17 11 0 1938.03 2104.35 76.95 o 19 11 0 791.94 740.74 49.34 o 21 11 0 658.92 627.26 58.28 o 23 11 0 6.55 55.21 34.89 o 25 11 0 603.77 503.21 69.88 o 27 11 0 319.62 261.92 70.60 o 29 11 0 12.83 44.50 93.18 o 31 11 0 60.47 -56.75 170.80 o 0 12 0 2.85 0.00 32.45 o 2 12 0 464.10 425.11 20.78 o 4 12 0 160.76 173.59 19.73 o 6 12 0 280.40 333.51 18.53 o 8 12 0 255.79 252.42 20.63 o 10 12 0 244.36 252.36 20.30 o 12 12 0 2.49 0.00 20.98 o 14 12 0 82.95 89.59 23.11 o 16 12 0 678.28 683.21 36.93 o 18 12 0 1.60 23.52 30.37 o 20 12 0 25.50 27.63 34.91 o 22 12 0 1346.37 1302.72 95.43 o 24 12 0 304.81 220.34 63.62 o 26 12 0 824.54 776.30 117.62 o 28 12 0 0.61 -78.28 78.28 o 1 13 0 1362.02 1391.39 40.92 o 3 13 0 10.17 18.57 20.70 o 5 13 0 4246.92 4342.17 122.45 o 7 13 0 1001.38 1048.73 49.82 o 9 13 0 5195.32 5527.85 144.38 o 11 13 0 1160.99 1199.96 41.01 o 13 13 0 5.25 7.90 20.89 o 15 13 0 468.29 459.81 33.29 o 17 13 0 1137.99 1203.62 65.02 o 19 13 0 1285.09 1186.67 80.09 o 21 13 0 9.02 55.20 63.62 o 23 13 0 754.95 694.64 79.87 o 25 13 0 126.80 198.96 115.94 o 27 13 0 206.70 200.80 106.21 o 0 14 0 1278.37 1531.06 72.87 o 2 14 0 92.37 41.80 22.28 o 4 14 0 111.89 70.51 20.66 o 6 14 0 2432.56 2733.75 73.63 o 8 14 0 78.71 98.24 23.15 o 10 14 0 482.89 578.71 33.58 o 12 14 0 2821.11 3101.50 87.69 o 14 14 0 0.97 12.73 22.04 o 16 14 0 722.31 687.45 55.31 o 18 14 0 149.07 147.54 63.83 o 20 14 0 4.46 -13.76 44.82 o 22 14 0 82.32 133.04 91.91 o 24 14 0 76.64 78.26 93.19 o 26 14 0 115.51 170.26 113.51 o 1 15 0 1089.26 1137.03 45.93 o 3 15 0 6.48 -21.80 21.80 o 5 15 0 1307.04 1464.76 58.20 o 7 15 0 5409.84 5449.81 139.36 o 9 15 0 234.03 223.78 26.23 o 11 15 0 1190.24 1243.21 50.76 o 13 15 0 189.86 175.35 33.21 o 15 15 0 84.51 110.47 39.07 o 17 15 0 245.79 221.20 91.50 o 19 15 0 74.89 111.30 108.91 o 21 15 0 245.33 83.48 78.69 o 23 15 0 169.54 83.21 140.53 o 0 16 0 565.10 682.41 55.46 o 2 16 0 643.68 596.35 43.76 o 4 16 0 1.46 0.00 24.22 o 6 16 0 1683.98 1621.46 70.73 o 8 16 0 26.52 5.08 29.21 o 10 16 0 3.73 16.67 26.23 o 12 16 0 687.13 583.93 70.12 o 14 16 0 409.87 435.17 43.64 o 16 16 0 11.26 -18.43 63.52 o 18 16 0 19.16 -0.13 78.51 o 20 16 0 509.57 440.64 98.35 o 1 17 0 47.51 47.65 30.81 o 3 17 0 368.68 350.48 49.64 o 5 17 0 51.88 55.44 33.54 o 7 17 0 9.38 -22.29 42.22 o 9 17 0 7.88 -35.00 35.00 o 11 17 0 985.16 1040.22 81.15 o 13 17 0 111.95 166.97 92.99 o 15 17 0 119.17 184.11 63.74 o 17 17 0 45.36 68.80 70.27 o 0 18 0 19.57 -111.88 111.88 o 2 18 0 148.68 28.11 83.78 o 4 18 0 712.61 843.56 118.86 o 6 18 0 265.14 196.27 79.30 o 8 18 0 535.79 647.96 169.45 o 10 18 0 100.35 -112.42 112.42 o 12 18 0 246.03 112.96 112.96 o 1 19 0 88.11 111.88 79.11 o 3 19 0 294.85 307.27 79.11 o 5 19 0 6.28 28.11 79.11 o -37 1 1 284.24 301.38 165.93 o -35 1 1 3.58 -55.25 55.25 o -33 1 1 3.24 -15.74 33.23 o -31 1 1 12.26 -16.84 22.01 o -29 1 1 1.75 -23.96 23.96 o -27 1 1 21.36 -12.71 22.00 o -25 1 1 1873.24 1818.03 55.79 o -23 1 1 439.81 426.08 22.98 o -21 1 1 16.36 43.61 24.31 o -19 1 1 26.46 32.69 24.36 o -17 1 1 202.55 229.99 22.35 o -15 1 1 710.23 686.16 19.45 o -13 1 1 5351.63 5179.15 79.42 o -11 1 1 5813.99 5738.92 106.46 o -9 1 1 2271.76 2184.84 39.27 o -7 1 1 19061.97 18436.73 250.01 o -5 1 1 789.45 742.13 22.63 o -3 1 1 17217.91 13928.84 1826.13 o 3 1 1 16418.66 15155.03 243.71 o 5 1 1 50317.71 45835.97 615.35 o 7 1 1 94.46 80.94 38.03 o 9 1 1 1105.86 1140.50 26.32 o 11 1 1 317.23 284.11 20.60 o 13 1 1 1574.07 1795.30 41.21 o 15 1 1 1023.53 997.42 25.34 o 17 1 1 1.43 0.00 27.02 o 19 1 1 206.26 179.41 24.40 o 21 1 1 780.72 819.21 59.20 o 23 1 1 707.33 631.38 37.06 o 25 1 1 3538.53 3983.16 103.77 o 27 1 1 403.23 324.34 28.75 o 29 1 1 1336.95 1171.00 57.29 o 31 1 1 1561.27 1471.81 60.54 o 33 1 1 335.68 246.87 58.03 o 35 1 1 1.37 37.14 64.49 o 37 1 1 448.89 418.70 118.48 o -38 2 1 293.89 310.76 109.45 o -36 2 1 0.97 45.47 50.08 o -34 2 1 72.90 22.12 41.88 o -32 2 1 2246.18 2446.21 108.20 o -30 2 1 20.12 6.17 28.42 o -28 2 1 4159.80 4393.00 106.66 o -26 2 1 81.01 115.15 24.08 o -24 2 1 194.71 197.06 22.42 o -22 2 1 472.20 450.85 21.56 o -20 2 1 556.59 533.92 20.43 o -18 2 1 2082.38 2138.13 68.03 o -16 2 1 2191.11 2063.94 40.27 o -14 2 1 27.78 21.87 24.44 o -12 2 1 26502.79 26445.46 424.40 o -10 2 1 7611.26 7000.77 256.80 o -8 2 1 30050.05 27860.79 1150.45 o -6 2 1 3006.02 2922.81 45.20 o -4 2 1 5029.05 4907.54 84.83 o -2 2 1 8630.52 7561.81 106.87 o 0 2 1 3913.61 3194.89 58.28 o 2 2 1 3382.57 2904.15 44.75 o 4 2 1 8735.31 8518.67 133.62 o 6 2 1 1486.38 1321.09 23.85 o 8 2 1 89.48 80.80 38.22 o 10 2 1 3407.56 3003.84 50.28 o 12 2 1 2457.55 2745.12 46.89 o 14 2 1 1334.51 1494.79 38.91 o 16 2 1 1240.29 1097.15 34.90 o 18 2 1 6080.25 6368.78 109.67 o 20 2 1 11001.80 11186.06 183.11 o 22 2 1 51.47 31.45 20.79 o 24 2 1 1372.82 1409.73 47.41 o 26 2 1 217.56 222.02 26.20 o 28 2 1 1055.94 1061.11 66.74 o 30 2 1 15.47 -7.02 32.27 o 32 2 1 522.97 404.60 60.75 o 34 2 1 180.15 97.36 55.59 o 36 2 1 2.09 0.09 79.52 o -37 3 1 859.88 1000.34 80.76 o -35 3 1 197.62 117.37 71.54 o -33 3 1 554.49 531.27 52.41 o -31 3 1 1968.07 1917.81 76.51 o -29 3 1 480.13 509.95 38.30 o -27 3 1 270.07 285.27 46.39 o -25 3 1 2552.93 2577.39 84.77 o -23 3 1 41.26 45.78 22.42 o -21 3 1 5519.83 5743.13 146.96 o -19 3 1 133.02 109.78 22.41 o -17 3 1 1900.70 1889.10 70.35 o -15 3 1 9179.62 9267.98 152.95 o -13 3 1 2171.83 2491.68 47.41 o -11 3 1 9418.86 9088.97 149.35 o -9 3 1 198.62 249.70 22.55 o -7 3 1 2083.81 2116.35 41.80 o -5 3 1 5675.25 5355.11 83.80 o -3 3 1 16690.50 16091.02 198.66 o -1 3 1 156942.44 138854.66 1826.59 o 1 3 1 14040.62 12746.81 155.84 o 3 3 1 9524.15 8650.11 508.85 o 5 3 1 11744.08 10605.62 150.65 o 7 3 1 263.19 247.88 30.68 o 9 3 1 3563.63 3395.51 67.13 o 11 3 1 4297.89 4427.12 84.16 o 13 3 1 363.22 407.69 22.32 o 15 3 1 382.18 536.96 20.71 o 17 3 1 181.49 166.77 22.31 o 19 3 1 2747.22 2862.10 64.82 o 21 3 1 9710.56 10046.98 171.20 o 23 3 1 21.41 4.96 23.97 o 25 3 1 90.57 99.80 23.95 o 27 3 1 8482.62 9087.95 298.28 o 29 3 1 65.51 55.28 32.76 o 31 3 1 1010.92 947.16 41.07 o 33 3 1 19.09 0.00 42.39 o 35 3 1 115.38 56.20 51.12 o 37 3 1 33.30 22.27 92.20 o -38 4 1 175.37 -55.67 110.80 o -36 4 1 2288.83 2440.78 230.05 o -34 4 1 1919.54 1858.10 173.68 o -32 4 1 851.10 841.24 56.10 o -30 4 1 124.70 110.40 32.01 o -28 4 1 2.49 74.93 24.03 o -26 4 1 3541.49 3853.01 107.61 o -24 4 1 1699.25 1697.72 95.28 o -22 4 1 2335.79 2452.69 69.88 o -20 4 1 699.42 691.00 42.99 o -18 4 1 8096.93 8920.21 156.08 o -16 4 1 410.30 321.48 22.48 o -14 4 1 641.43 831.51 40.49 o -12 4 1 6577.59 6454.94 112.96 o -10 4 1 3653.29 3918.77 65.74 o -8 4 1 2088.04 2125.52 45.14 o -6 4 1 11419.60 10493.57 138.96 o -4 4 1 13151.36 11854.13 157.44 o -2 4 1 10010.30 9151.46 120.17 o 0 4 1 27511.22 24932.21 283.39 o 2 4 1 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