#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227066.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_2227066_Fobs loop_ _publ_author_name 'Kumar, Raju Suresh' 'Osman, Hasnah' 'Abdul Rahim, Aisyah Saad' 'Goh, Jia Hao' 'Fun, Hoong-Kun' _publ_section_title ; 2-Hydroxy-16-[(E)-4-methylbenzylidene]-13-(4-methylphenyl)-12-phenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione ; _journal_coeditor_code RZ2478 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2086 _journal_page_last o2087 _journal_volume 66 _journal_year 2010 _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 91.154 _cell_angle_gamma 90.000 _cell_length_a 42.9356 _cell_length_b 7.3759 _cell_length_c 17.9899 _exptl_crystal_F_000 2336.00 _reflns_d_resolution_high 0.7186 _[local]_cod_data_source_file rz2478Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pmedbnhpgm in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 580.47 _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' '-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 4 0 0 121618.78 122266.47 3304.07 o 6 0 0 8547.33 8582.03 169.06 o 8 0 0 18606.28 19746.55 381.33 o 10 0 0 251.56 236.96 14.12 o 12 0 0 24401.77 23793.87 603.32 o 14 0 0 17438.17 18226.21 359.20 o 16 0 0 9020.35 9583.42 198.13 o 18 0 0 14557.78 15264.03 307.62 o 20 0 0 1239.38 1187.87 60.61 o 22 0 0 4632.75 4226.02 464.19 o 24 0 0 3198.23 3598.65 92.43 o 26 0 0 1070.66 1100.85 82.93 o 28 0 0 5523.20 5665.00 136.74 o 30 0 0 5103.61 5317.74 132.35 o 32 0 0 1301.23 1187.73 50.89 o 34 0 0 594.49 522.10 38.62 o 36 0 0 827.47 818.14 45.01 o 38 0 0 3020.60 2938.54 111.91 o 40 0 0 13798.17 13678.63 304.04 o 42 0 0 8106.59 7863.77 195.05 o 44 0 0 258.38 289.79 77.53 o 46 0 0 4180.11 3924.51 181.39 o 48 0 0 1122.80 1234.73 95.88 o 50 0 0 1125.48 1189.02 99.58 o 52 0 0 1.51 33.65 38.85 o 54 0 0 772.16 845.64 98.71 o 56 0 0 252.26 323.55 71.78 o 58 0 0 219.26 225.89 63.22 o 1 1 0 37087.39 36204.90 488.51 o 3 1 0 10885.09 10889.36 151.75 o 5 1 0 88566.78 84507.20 2461.39 o 7 1 0 362.55 412.80 11.89 o 9 1 0 8168.76 8260.88 118.84 o 11 1 0 9231.66 9232.41 119.41 o 13 1 0 226.92 199.39 10.83 o 15 1 0 1056.57 1209.77 26.81 o 17 1 0 2289.71 2272.58 48.81 o 19 1 0 5229.92 5449.75 87.65 o 21 1 0 3040.53 3272.40 59.25 o 23 1 0 921.83 1058.15 34.09 o 25 1 0 2140.74 2351.52 48.81 o 27 1 0 3520.23 3304.70 63.56 o 29 1 0 641.19 632.87 24.59 o 31 1 0 988.53 898.08 30.64 o 33 1 0 8486.40 8260.83 136.07 o 35 1 0 137.93 108.13 15.62 o 37 1 0 34.03 24.84 12.87 o 39 1 0 2330.60 2188.45 56.02 o 41 1 0 1240.84 1234.69 41.75 o 43 1 0 60.46 50.66 19.98 o 45 1 0 99.46 93.45 23.08 o 47 1 0 22.07 4.81 21.83 o 49 1 0 141.87 104.66 46.56 o 51 1 0 777.68 819.10 66.59 o 53 1 0 28.11 35.96 28.66 o 55 1 0 122.95 159.83 76.97 o 57 1 0 20.23 13.15 31.55 o 59 1 0 314.69 211.96 70.75 o 0 2 0 18750.12 20070.22 395.04 o 2 2 0 2325.58 2435.19 43.53 o 4 2 0 5294.28 5410.20 75.16 o 6 2 0 21576.05 22369.17 310.53 o 8 2 0 355.45 318.60 15.25 o 12 2 0 1.45 -0.58 4.51 o 14 2 0 1242.55 1350.62 30.31 o 16 2 0 212.05 182.77 12.44 o 18 2 0 1277.41 1544.86 35.83 o 20 2 0 7.08 25.99 10.70 o 22 2 0 300.68 403.92 19.09 o 24 2 0 150.20 176.13 17.91 o 26 2 0 0.76 -6.81 6.81 o 28 2 0 34.68 31.30 10.07 o 30 2 0 235.17 297.53 20.09 o 32 2 0 5021.43 4607.31 95.11 o 34 2 0 6.59 -0.14 10.72 o 36 2 0 822.62 905.98 34.02 o 38 2 0 3403.15 3479.22 105.53 o 40 2 0 1788.58 1750.97 60.38 o 42 2 0 914.31 955.74 47.68 o 44 2 0 1499.16 1430.31 86.84 o 46 2 0 820.84 796.79 49.80 o 48 2 0 307.95 286.58 33.77 o 50 2 0 92.19 120.01 30.84 o 52 2 0 107.19 77.52 33.41 o 54 2 0 3.27 -22.55 35.83 o 56 2 0 377.45 330.05 77.45 o 58 2 0 86.44 82.57 56.70 o 1 3 0 15863.61 15960.84 982.67 o 3 3 0 605.03 600.94 66.14 o 5 3 0 6474.08 6339.14 101.83 o 7 3 0 18390.31 19948.86 254.63 o 9 3 0 8215.54 8882.33 122.35 o 11 3 0 27429.61 27504.50 385.72 o 13 3 0 0.60 3.98 4.30 o 15 3 0 6688.12 6877.73 99.88 o 17 3 0 1128.95 955.06 25.52 o 19 3 0 2612.54 3270.34 65.55 o 21 3 0 859.32 716.18 57.52 o 23 3 0 184.47 154.03 25.33 o 25 3 0 7282.99 7304.32 137.54 o 27 3 0 38.25 39.31 18.41 o 29 3 0 139.05 172.82 20.56 o 31 3 0 101.29 112.35 15.09 o 33 3 0 64.21 26.88 16.13 o 35 3 0 1279.56 1122.19 72.83 o 37 3 0 113.25 104.01 20.61 o 39 3 0 45.15 23.21 17.54 o 41 3 0 185.35 145.31 27.63 o 43 3 0 1181.25 1251.91 57.02 o 45 3 0 113.45 133.43 33.97 o 47 3 0 3149.82 3442.45 155.63 o 49 3 0 68.37 73.53 32.40 o 51 3 0 163.27 167.21 40.26 o 53 3 0 34.93 16.77 29.71 o 55 3 0 1.20 -16.94 31.53 o 57 3 0 98.00 76.19 57.64 o 0 4 0 126.87 59.94 15.23 o 2 4 0 2987.56 3779.38 71.14 o 4 4 0 950.89 771.92 24.20 o 6 4 0 251.34 452.13 20.05 o 8 4 0 1169.52 1121.21 43.08 o 10 4 0 263.89 276.59 16.56 o 12 4 0 3270.11 3575.72 62.57 o 14 4 0 2990.02 3390.78 60.29 o 16 4 0 974.94 834.81 64.75 o 18 4 0 11.71 1.80 6.82 o 20 4 0 338.64 331.52 23.59 o 22 4 0 797.25 892.27 31.27 o 24 4 0 2490.63 2357.54 50.56 o 26 4 0 695.86 744.29 31.49 o 28 4 0 0.07 -1.97 13.70 o 30 4 0 1807.90 1692.66 69.92 o 32 4 0 4692.59 4479.32 107.94 o 34 4 0 8565.27 8550.93 175.33 o 36 4 0 1022.45 1092.62 50.60 o 38 4 0 944.81 994.57 71.71 o 40 4 0 722.99 635.73 60.60 o 42 4 0 1754.96 1756.92 87.60 o 44 4 0 713.75 714.54 83.32 o 46 4 0 8.27 45.01 30.22 o 48 4 0 733.10 694.11 66.91 o 50 4 0 0.84 -23.41 26.80 o 52 4 0 1067.90 1090.16 85.78 o 54 4 0 62.10 46.33 37.00 o 1 5 0 254.37 318.61 25.67 o 3 5 0 899.84 971.49 30.51 o 5 5 0 10728.38 10516.64 163.65 o 7 5 0 1358.31 1265.51 34.62 o 9 5 0 1138.81 1276.56 34.83 o 11 5 0 2028.05 2018.20 56.01 o 13 5 0 0.89 1.95 8.65 o 15 5 0 520.54 515.78 25.39 o 17 5 0 770.86 682.30 27.84 o 19 5 0 297.64 323.60 21.00 o 21 5 0 169.55 114.20 14.28 o 23 5 0 7327.40 6982.66 112.45 o 25 5 0 933.95 1112.79 41.50 o 27 5 0 1476.58 1575.04 57.08 o 29 5 0 640.57 664.59 71.69 o 31 5 0 84.36 -2.51 21.59 o 33 5 0 227.48 190.88 51.02 o 35 5 0 169.04 171.07 73.72 o 37 5 0 6.50 22.64 24.80 o 39 5 0 89.06 69.69 29.86 o 41 5 0 9.70 44.30 26.90 o 43 5 0 109.04 106.12 33.97 o 45 5 0 303.58 363.16 86.33 o 47 5 0 39.13 30.97 32.75 o 49 5 0 1709.35 2057.00 154.42 o 51 5 0 253.17 401.39 58.94 o 0 6 0 6561.97 5762.52 125.75 o 2 6 0 1120.98 1185.85 36.58 o 4 6 0 14.13 -3.45 9.82 o 6 6 0 0.87 0.22 10.54 o 8 6 0 946.62 1024.16 35.19 o 10 6 0 10217.50 9624.07 145.89 o 12 6 0 201.43 180.79 18.15 o 14 6 0 33.43 44.76 12.84 o 16 6 0 184.23 98.66 20.06 o 18 6 0 147.04 77.82 14.65 o 20 6 0 440.42 447.45 26.92 o 22 6 0 66.82 32.92 18.66 o 24 6 0 290.14 183.70 27.34 o 26 6 0 41.29 8.60 17.55 o 28 6 0 1042.63 926.47 72.07 o 30 6 0 39.66 27.69 24.06 o 32 6 0 179.61 215.51 41.62 o 34 6 0 66.88 99.92 33.30 o 36 6 0 227.75 387.70 52.47 o 38 6 0 334.32 390.74 53.20 o 40 6 0 200.63 253.28 47.54 o 42 6 0 1152.40 1269.07 93.15 o 44 6 0 3.59 -25.29 25.29 o 46 6 0 607.18 698.95 102.56 o 48 6 0 1395.61 1671.71 104.20 o 1 7 0 502.53 420.35 25.05 o 3 7 0 160.13 198.84 20.31 o 5 7 0 1501.22 1422.08 43.53 o 7 7 0 143.80 101.37 16.46 o 9 7 0 0.01 -2.23 12.21 o 11 7 0 0.95 17.45 12.47 o 13 7 0 1025.69 851.37 40.20 o 15 7 0 2667.53 2574.55 71.06 o 17 7 0 1185.32 1194.34 59.02 o 19 7 0 101.23 107.64 25.73 o 21 7 0 211.28 142.96 28.86 o 23 7 0 1783.94 1652.96 88.82 o 25 7 0 18.05 24.97 21.13 o 27 7 0 203.75 177.65 32.49 o 29 7 0 417.68 589.41 61.95 o 31 7 0 152.54 151.65 74.69 o 33 7 0 0.35 10.98 27.95 o 35 7 0 27.13 44.68 53.95 o 37 7 0 350.05 358.53 55.66 o 39 7 0 0.40 33.27 32.95 o 41 7 0 244.46 352.98 84.03 o 43 7 0 305.72 393.04 60.02 o 0 8 0 353.23 303.04 34.22 o 2 8 0 94.27 94.70 16.40 o 4 8 0 393.08 330.92 24.41 o 6 8 0 268.15 229.21 21.96 o 8 8 0 1285.17 1101.31 44.59 o 10 8 0 773.59 750.10 39.28 o 12 8 0 369.16 315.88 37.00 o 14 8 0 229.29 237.53 33.73 o 16 8 0 15.99 -1.30 19.59 o 18 8 0 656.60 581.68 53.48 o 20 8 0 5.77 1.77 24.02 o 22 8 0 247.77 310.33 39.69 o 24 8 0 71.31 67.15 26.57 o 26 8 0 93.40 41.58 31.24 o 28 8 0 68.67 109.06 39.28 o 30 8 0 43.10 73.26 35.83 o 32 8 0 8.92 -18.66 44.58 o 34 8 0 108.56 164.17 43.29 o 36 8 0 4.43 -5.59 65.66 o 1 9 0 66.89 32.22 20.86 o 3 9 0 243.05 275.48 26.68 o 5 9 0 43.27 23.42 17.69 o 7 9 0 1058.09 1069.60 107.36 o 9 9 0 201.51 220.14 35.10 o 11 9 0 73.53 64.25 26.80 o 13 9 0 185.58 132.93 31.65 o 15 9 0 1325.08 1401.26 74.15 o 17 9 0 72.10 88.21 30.13 o 19 9 0 693.93 772.34 59.89 o 21 9 0 454.95 616.24 54.50 o 23 9 0 8.75 15.21 25.10 o 25 9 0 193.75 217.92 47.71 o 27 9 0 304.44 384.74 58.51 o 0 10 0 3.00 -9.22 30.38 o 2 10 0 68.43 68.69 37.08 o 4 10 0 139.43 77.32 60.52 o 6 10 0 378.08 339.44 72.23 o 8 10 0 16.24 -5.00 32.30 o 10 10 0 44.18 55.56 70.47 o 12 10 0 203.09 319.36 54.69 o -59 1 1 26.41 38.43 35.97 o -57 1 1 0.29 -10.69 30.53 o -55 1 1 679.39 710.29 85.76 o -53 1 1 104.43 95.45 35.83 o -51 1 1 58.13 52.14 28.92 o -49 1 1 362.40 309.83 43.88 o -47 1 1 315.61 244.39 30.55 o -45 1 1 175.30 183.38 27.41 o -43 1 1 10.19 -1.79 16.62 o -41 1 1 1534.28 1515.92 80.29 o -39 1 1 1276.52 1338.15 50.45 o -37 1 1 224.92 235.79 20.69 o -35 1 1 1016.18 940.57 33.03 o -33 1 1 3.88 -9.03 9.86 o -31 1 1 1399.20 1391.27 37.85 o -29 1 1 1529.23 1452.54 37.66 o -27 1 1 1178.50 1320.16 34.34 o -25 1 1 338.30 392.00 24.46 o -23 1 1 82.81 77.23 9.91 o -21 1 1 786.28 667.45 21.33 o -19 1 1 4553.42 4513.73 159.48 o -17 1 1 11554.53 11694.67 195.07 o -15 1 1 1590.30 1699.53 30.54 o -13 1 1 13737.23 13401.09 189.80 o -11 1 1 133.78 112.12 7.76 o -9 1 1 28258.66 29452.20 402.18 o -7 1 1 22084.55 23126.20 283.44 o -5 1 1 78815.60 79949.18 1073.43 o -3 1 1 84494.79 82064.34 1263.84 o -1 1 1 33042.46 33413.38 521.30 o 1 1 1 2355.76 2369.43 43.69 o 3 1 1 63144.27 62470.23 973.96 o 5 1 1 1507.41 1424.77 63.35 o 7 1 1 703.76 737.66 18.70 o 9 1 1 191.09 171.71 9.07 o 11 1 1 1375.06 1405.78 27.92 o 13 1 1 36.97 70.23 7.48 o 15 1 1 9271.75 9458.40 159.72 o 17 1 1 4236.02 4365.28 131.49 o 19 1 1 154.12 145.54 16.12 o 21 1 1 17221.58 18451.68 305.43 o 23 1 1 1.46 -6.75 6.75 o 25 1 1 192.94 309.62 18.18 o 27 1 1 94.07 110.51 13.19 o 29 1 1 492.26 484.45 33.70 o 31 1 1 593.88 648.20 27.39 o 33 1 1 2353.09 2299.52 78.20 o 35 1 1 15103.03 14864.15 227.52 o 37 1 1 940.57 982.30 35.82 o 39 1 1 896.07 929.28 35.79 o 41 1 1 490.63 487.42 30.09 o 43 1 1 748.81 793.99 38.30 o 45 1 1 468.59 394.22 34.88 o 47 1 1 54.45 21.67 19.62 o 49 1 1 0.54 -18.43 18.43 o 51 1 1 0.76 27.05 22.25 o 53 1 1 0.14 23.92 29.94 o 55 1 1 59.84 155.47 55.63 o 57 1 1 1395.40 1773.33 133.80 o 59 1 1 16.83 58.54 53.44 o -58 2 1 490.16 620.56 100.44 o -56 2 1 48.48 40.64 50.86 o -54 2 1 96.19 93.75 35.15 o -52 2 1 317.94 378.24 129.45 o -50 2 1 8.65 20.14 22.32 o -48 2 1 256.04 309.80 34.91 o -46 2 1 23.62 14.59 18.20 o -44 2 1 803.23 753.18 58.36 o -42 2 1 752.99 705.47 44.45 o -40 2 1 1180.91 1166.04 54.95 o -38 2 1 13430.68 12869.53 331.05 o -36 2 1 9638.52 9167.32 179.66 o -34 2 1 2584.17 2688.45 59.91 o -32 2 1 513.31 377.98 25.60 o -30 2 1 890.03 1028.48 32.15 o -28 2 1 904.02 950.97 37.14 o -26 2 1 3202.49 3131.32 96.37 o -24 2 1 4070.65 4185.54 75.02 o -22 2 1 1.16 2.42 6.50 o -20 2 1 4297.97 4842.20 81.34 o -18 2 1 5101.80 5555.06 90.08 o -16 2 1 16363.63 17929.25 255.56 o -14 2 1 1572.54 2077.98 36.89 o -12 2 1 8690.65 8881.95 151.51 o -10 2 1 19.26 66.11 8.33 o -8 2 1 7.79 -0.17 3.62 o -6 2 1 20763.28 20991.64 335.36 o -4 2 1 21820.50 23071.45 367.22 o -2 2 1 3827.79 3627.55 59.66 o 0 2 1 6972.56 7170.05 107.09 o 2 2 1 4535.99 4797.06 67.71 o 4 2 1 829.48 1052.75 22.01 o 6 2 1 63.31 71.18 6.68 o 14 2 1 4198.85 4372.47 73.14 o 16 2 1 304.77 468.13 30.89 o 18 2 1 2164.77 2197.09 44.39 o 20 2 1 78.99 100.77 12.89 o 22 2 1 5674.80 5693.18 161.11 o 24 2 1 3714.49 4024.06 73.30 o 26 2 1 13.65 15.67 8.91 o 28 2 1 351.55 415.54 22.41 o 30 2 1 182.82 138.58 21.56 o 32 2 1 2889.65 2504.33 56.71 o 34 2 1 391.48 363.17 23.78 o 36 2 1 1371.24 1397.13 42.50 o 38 2 1 2640.28 2458.73 59.81 o 40 2 1 373.36 352.11 32.21 o 42 2 1 232.95 290.44 30.51 o 44 2 1 86.27 93.32 26.95 o 46 2 1 40.30 59.40 22.61 o 48 2 1 1639.76 1758.58 89.23 o 50 2 1 165.63 215.64 40.15 o 52 2 1 540.73 554.55 58.32 o 54 2 1 27.89 27.04 39.34 o 56 2 1 1491.96 1686.46 132.56 o 58 2 1 76.56 160.62 66.04 o -57 3 1 524.24 434.22 86.87 o -55 3 1 0.01 -42.53 45.35 o -53 3 1 1369.07 1400.60 217.59 o -51 3 1 0.06 1.94 49.31 o -49 3 1 2757.37 2863.46 150.99 o -47 3 1 64.17 55.69 25.81 o -45 3 1 3.81 -6.12 18.54 o -43 3 1 1407.01 1350.99 57.42 o -41 3 1 1833.79 1692.19 62.46 o -39 3 1 473.09 619.91 42.01 o -37 3 1 2358.58 2325.53 71.70 o -35 3 1 1428.01 1294.65 67.82 o -33 3 1 3152.42 2994.10 87.50 o -31 3 1 7417.59 7256.65 148.28 o -29 3 1 7766.69 7484.30 262.16 o -27 3 1 56.24 83.81 19.69 o -25 3 1 343.07 444.04 35.16 o -23 3 1 351.40 316.65 19.29 o -21 3 1 111.66 73.78 10.04 o -19 3 1 897.85 1033.49 27.50 o -17 3 1 459.48 497.23 19.42 o -15 3 1 7437.15 8338.87 117.91 o -13 3 1 12461.24 13774.87 182.38 o -11 3 1 14247.04 15031.39 250.49 o -9 3 1 0.18 0.32 5.64 o -7 3 1 8200.90 8475.74 130.12 o -5 3 1 7256.48 7882.60 140.77 o -3 3 1 3749.55 3353.90 97.21 o -1 3 1 63.53 57.72 22.79 o 1 3 1 77.37 6.95 6.37 o 3 3 1 1348.10 749.25 48.52 o 5 3 1 4940.75 5259.52 87.15 o 7 3 1 2783.33 2895.79 55.08 o 9 3 1 1902.00 1785.72 39.68 o 11 3 1 11063.56 12858.29 191.36 o 13 3 1 2184.37 1454.16 75.02 o 15 3 1 19279.61 20324.69 408.67 o 17 3 1 967.79 817.43 74.35 o 19 3 1 1939.14 2171.53 52.78 o 21 3 1 3201.18 2945.05 66.31 o 23 3 1 2163.97 2004.65 51.84 o 25 3 1 285.10 267.41 20.46 o 27 3 1 668.23 790.02 35.05 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