#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226649.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_2226649_Fobs loop_ _publ_author_name 'Kumar, Raju Suresh' 'Osman, Hasnah' 'Ali, Mohamed Ashraf' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; 16-[(E)-Benzylidene]-13-hydroxy-4-methyl-2-phenyl-4,14-diazapentacyclo-[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca-7(12),8,10-triene-6,17-dione ; _journal_coeditor_code RZ2455 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1540 _journal_page_last o1541 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.943 _cell_angle_beta 78.034 _cell_angle_gamma 80.578 _cell_length_a 9.0333 _cell_length_b 9.4222 _cell_length_c 14.0290 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file rz2455Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dsar_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.59 _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' 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 0 0 438.67 451.83 13.95 o 2 0 0 35.23 30.98 1.73 o 3 0 0 521.68 522.37 16.74 o 4 0 0 2963.58 3092.33 94.66 o 5 0 0 933.39 997.39 17.19 o 6 0 0 759.46 729.64 12.82 o 7 0 0 0.00 0.11 0.38 o 8 0 0 19.99 20.86 1.06 o 9 0 0 28.57 22.74 1.53 o 10 0 0 7.25 7.17 0.88 o -9 1 0 10.10 15.39 2.62 o -8 1 0 77.56 82.91 4.95 o -7 1 0 3.62 1.19 1.21 o -6 1 0 204.13 229.54 8.96 o -5 1 0 4.77 9.12 1.46 o -4 1 0 12.66 1.95 0.68 o -3 1 0 31.15 42.05 2.32 o -2 1 0 201.36 207.11 7.12 o -1 1 0 1289.35 1342.73 22.78 o 0 1 0 5664.44 5699.74 57.10 o 1 1 0 58.47 68.46 0.96 o 2 1 0 8209.48 8314.04 118.18 o 3 1 0 2104.92 2256.95 36.78 o 4 1 0 56.20 45.27 0.68 o 5 1 0 733.88 690.06 9.17 o 6 1 0 53.83 44.36 0.95 o 7 1 0 86.59 79.28 1.30 o 8 1 0 216.00 217.29 3.73 o 9 1 0 44.58 42.67 1.37 o 10 1 0 132.15 128.11 2.89 o -9 2 0 79.66 82.80 5.55 o -8 2 0 1.78 1.33 1.40 o -7 2 0 618.51 644.59 22.24 o -6 2 0 0.74 1.38 1.15 o -5 2 0 293.02 283.57 10.60 o -4 2 0 3.20 2.06 0.26 o -3 2 0 111.14 89.99 2.13 o -2 2 0 50.08 50.00 0.87 o -1 2 0 8015.11 8347.03 135.48 o 0 2 0 0.00 -0.53 0.26 o 1 2 0 841.82 831.94 9.88 o 2 2 0 84.01 88.94 1.50 o 3 2 0 207.90 266.64 4.31 o 4 2 0 1142.53 1257.02 17.99 o 5 2 0 167.32 167.46 2.20 o 6 2 0 77.96 72.16 1.10 o 7 2 0 146.35 138.48 3.99 o 8 2 0 0.41 0.57 0.46 o 9 2 0 59.32 66.90 1.98 o 10 2 0 0.73 0.44 0.86 o -9 3 0 58.00 54.72 4.77 o -8 3 0 13.11 19.98 2.99 o -7 3 0 299.88 322.14 6.13 o -6 3 0 82.99 76.37 1.88 o -5 3 0 23.24 23.54 1.36 o -4 3 0 0.00 0.28 0.25 o -3 3 0 344.62 388.86 5.23 o -2 3 0 1421.19 1436.78 20.42 o -1 3 0 62.81 62.24 1.30 o 0 3 0 168.09 154.86 2.14 o 1 3 0 30.24 14.13 0.52 o 2 3 0 150.87 148.07 2.17 o 3 3 0 877.89 1015.94 11.24 o 4 3 0 1204.58 1289.59 14.34 o 5 3 0 79.27 64.75 2.65 o 7 3 0 28.33 29.37 0.98 o 8 3 0 2.51 4.60 0.46 o 9 3 0 32.55 39.40 1.81 o 10 3 0 3.69 1.40 0.73 o -9 4 0 0.07 -0.27 0.85 o -8 4 0 116.57 120.47 3.18 o -7 4 0 68.26 63.97 2.07 o -6 4 0 333.82 334.12 6.18 o -5 4 0 271.19 279.66 5.86 o -4 4 0 0.20 0.83 0.21 o -3 4 0 886.34 948.60 12.33 o -2 4 0 540.28 574.03 7.69 o -1 4 0 1257.41 1295.43 16.98 o 0 4 0 4888.58 5370.25 57.51 o 1 4 0 916.86 1048.22 10.86 o 2 4 0 357.96 396.54 4.41 o 3 4 0 68.11 56.14 0.92 o 4 4 0 362.29 378.18 4.70 o 5 4 0 132.13 129.58 2.41 o 6 4 0 132.27 125.80 2.70 o 7 4 0 25.56 20.54 0.95 o 8 4 0 26.67 19.56 0.99 o 9 4 0 938.77 945.28 14.35 o 10 4 0 40.44 34.07 1.83 o -8 5 0 11.20 12.21 0.96 o -7 5 0 29.89 26.53 1.38 o -6 5 0 3.11 2.26 0.63 o -5 5 0 29.37 25.17 1.20 o -4 5 0 1261.55 1317.44 21.14 o -2 5 0 187.01 202.28 2.68 o -1 5 0 0.76 0.04 0.19 o 0 5 0 1896.03 1974.32 18.04 o 1 5 0 36.17 37.75 0.85 o 2 5 0 165.72 191.37 2.47 o 3 5 0 863.22 966.46 9.16 o 4 5 0 215.51 249.16 2.63 o 5 5 0 20.38 17.87 0.80 o 6 5 0 182.35 193.32 3.43 o 7 5 0 20.22 25.27 1.77 o 8 5 0 41.21 25.62 1.23 o 9 5 0 23.76 23.23 1.27 o 10 5 0 8.03 6.37 0.83 o -8 6 0 14.55 15.85 1.21 o -7 6 0 0.01 -1.12 0.85 o -6 6 0 39.10 41.15 1.72 o -5 6 0 225.07 243.15 3.73 o -4 6 0 17.10 18.88 1.02 o -3 6 0 12.11 6.98 0.98 o -2 6 0 113.22 114.73 2.18 o -1 6 0 371.60 383.58 5.75 o 0 6 0 36.59 43.10 0.81 o 1 6 0 18.91 23.49 0.63 o 2 6 0 146.12 161.35 2.21 o 3 6 0 242.93 263.24 2.83 o 4 6 0 190.83 199.99 3.06 o 5 6 0 162.47 169.74 2.64 o 6 6 0 77.93 77.85 2.21 o 7 6 0 12.80 10.98 0.89 o 8 6 0 6.78 5.98 0.78 o 9 6 0 0.23 -0.07 0.64 o -7 7 0 3.18 1.65 0.81 o -6 7 0 40.90 44.96 2.00 o -5 7 0 41.56 36.34 1.75 o -4 7 0 2.83 1.09 0.58 o -3 7 0 1624.19 1616.20 24.03 o -2 7 0 19.34 15.30 0.87 o -1 7 0 1269.45 1222.01 16.52 o 0 7 0 85.63 82.97 2.01 o 1 7 0 381.54 410.30 4.84 o 2 7 0 421.63 412.04 4.44 o 3 7 0 30.53 31.86 0.84 o 4 7 0 46.19 43.64 1.13 o 5 7 0 0.96 1.79 0.46 o 6 7 0 98.73 90.95 1.87 o 7 7 0 255.56 250.65 3.76 o 8 7 0 32.70 39.91 1.94 o 9 7 0 4.15 2.28 0.96 o -6 8 0 0.04 1.65 0.86 o -5 8 0 188.75 198.09 4.02 o -4 8 0 222.45 189.89 3.98 o -3 8 0 20.22 22.10 1.38 o -2 8 0 96.23 76.78 1.88 o -1 8 0 185.25 174.39 2.74 o 0 8 0 753.84 722.40 9.43 o 1 8 0 71.41 73.94 1.60 o 2 8 0 83.46 75.40 1.57 o 3 8 0 67.25 83.24 1.64 o 4 8 0 427.94 406.21 4.93 o 5 8 0 1.54 1.23 0.49 o 6 8 0 125.28 111.10 2.19 o 7 8 0 0.13 0.87 0.57 o 8 8 0 89.97 95.43 2.36 o -5 9 0 0.44 -0.06 0.67 o -4 9 0 315.08 330.49 6.26 o -3 9 0 9.46 9.36 1.05 o -2 9 0 78.15 65.38 1.81 o -1 9 0 8.72 7.30 0.71 o 0 9 0 1.68 1.06 0.53 o 1 9 0 39.12 39.87 1.52 o 2 9 0 104.91 104.91 2.49 o 3 9 0 55.82 52.20 1.64 o 4 9 0 423.16 434.75 6.62 o 5 9 0 445.44 442.60 10.45 o 6 9 0 9.01 7.84 0.78 o 7 9 0 5.68 6.01 0.94 o -3 10 0 4.70 8.47 1.82 o -2 10 0 86.45 86.66 3.23 o -1 10 0 0.01 0.70 0.54 o 0 10 0 25.75 24.16 1.26 o 1 10 0 10.20 6.89 1.02 o 2 10 0 18.92 22.25 1.26 o 3 10 0 32.41 24.63 1.47 o 4 10 0 0.39 1.24 0.71 o 5 10 0 8.84 5.40 0.81 o 6 10 0 16.64 16.38 1.39 o 0 11 0 0.77 0.55 0.64 o 1 11 0 81.46 81.06 4.60 o 2 11 0 8.45 9.12 1.06 o 3 11 0 32.71 33.20 1.67 o -3 -11 1 26.82 33.90 1.69 o -2 -11 1 23.36 17.08 1.15 o -1 -11 1 4.52 2.55 0.85 o 0 -11 1 73.90 84.78 3.88 o -5 -10 1 23.94 26.40 1.65 o -4 -10 1 34.59 34.37 1.49 o -3 -10 1 0.41 0.56 0.67 o -2 -10 1 60.86 65.92 1.96 o -1 -10 1 0.62 1.66 0.72 o 0 -10 1 0.25 0.83 0.58 o 1 -10 1 111.61 98.72 2.27 o 2 -10 1 86.73 102.31 2.26 o 3 -10 1 121.22 146.16 3.74 o -7 -9 1 325.49 326.65 4.84 o -6 -9 1 57.49 59.81 1.66 o -5 -9 1 287.51 290.21 6.88 o -4 -9 1 2.45 4.95 0.70 o -3 -9 1 0.28 -0.59 0.50 o -2 -9 1 510.13 488.35 7.23 o -1 -9 1 9.96 16.44 1.04 o 0 -9 1 19.06 17.34 1.18 o 1 -9 1 41.30 39.70 1.41 o 2 -9 1 5.38 1.86 0.54 o 3 -9 1 1.02 1.41 0.72 o 4 -9 1 23.00 19.74 1.43 o 5 -9 1 47.52 62.76 2.13 o -8 -8 1 13.53 13.32 1.34 o -7 -8 1 98.12 88.90 1.98 o -6 -8 1 159.37 155.82 2.72 o -5 -8 1 463.18 461.57 6.35 o -4 -8 1 63.36 49.35 1.25 o -3 -8 1 24.92 20.69 1.02 o -2 -8 1 125.20 110.18 1.97 o -1 -8 1 21.35 30.27 0.94 o 0 -8 1 152.49 136.06 2.22 o 1 -8 1 344.37 304.86 4.55 o 2 -8 1 34.02 27.07 0.99 o 3 -8 1 38.16 36.05 2.82 o 4 -8 1 16.08 18.60 1.27 o 5 -8 1 216.52 232.79 4.59 o 6 -8 1 49.72 57.44 1.76 o -8 -7 1 27.42 27.75 1.35 o -7 -7 1 29.26 27.18 1.20 o -6 -7 1 149.51 153.15 2.60 o -5 -7 1 369.08 393.13 5.23 o -4 -7 1 7.57 8.09 0.54 o -3 -7 1 25.81 25.37 0.81 o -2 -7 1 28.97 38.57 1.00 o -1 -7 1 33.02 32.37 1.22 o 0 -7 1 0.46 -0.22 0.29 o 1 -7 1 137.36 136.21 2.45 o 2 -7 1 141.58 142.49 2.44 o 3 -7 1 5.90 6.35 0.82 o 4 -7 1 276.09 295.97 5.36 o 5 -7 1 177.40 161.61 3.34 o 6 -7 1 31.53 35.58 1.82 o 7 -7 1 59.37 71.21 2.51 o -9 -6 1 154.09 135.04 2.73 o -8 -6 1 9.52 6.81 0.75 o -7 -6 1 32.46 31.34 1.25 o -6 -6 1 427.80 414.92 5.42 o -5 -6 1 99.21 111.96 2.80 o -4 -6 1 81.51 74.51 1.26 o -3 -6 1 541.16 508.38 4.94 o -2 -6 1 726.22 784.03 8.03 o -1 -6 1 2.15 2.37 0.28 o 0 -6 1 280.19 299.11 3.37 o 1 -6 1 97.24 95.44 1.81 o 2 -6 1 105.11 109.70 1.92 o 3 -6 1 172.47 169.02 4.00 o 4 -6 1 364.13 338.34 5.75 o 5 -6 1 1.13 1.04 0.48 o 6 -6 1 205.41 199.81 4.47 o 7 -6 1 4.02 2.58 0.77 o 8 -6 1 16.45 21.79 1.38 o -9 -5 1 3.17 1.31 0.61 o -8 -5 1 25.73 24.66 1.20 o -7 -5 1 163.89 157.81 3.83 o -6 -5 1 0.05 -0.49 0.38 o -5 -5 1 8.27 6.54 0.52 o -4 -5 1 60.36 74.06 1.32 o -3 -5 1 329.81 391.01 4.01 o -2 -5 1 228.29 261.28 3.19 o -1 -5 1 2.96 0.52 0.18 o 0 -5 1 74.92 61.05 1.00 o 1 -5 1 24.06 29.93 0.78 o 2 -5 1 788.39 809.90 9.98 o 4 -5 1 27.83 12.53 1.59 o 5 -5 1 2.47 2.20 0.33 o 6 -5 1 859.30 855.66 14.87 o 7 -5 1 200.79 203.72 4.25 o 8 -5 1 191.02 189.78 4.01 o -10 -4 1 39.88 46.29 2.02 o -9 -4 1 0.30 -1.53 2.43 o -8 -4 1 31.64 20.36 1.78 o -7 -4 1 192.18 173.40 3.08 o -6 -4 1 482.58 506.64 8.25 o -5 -4 1 213.26 218.10 3.57 o -4 -4 1 2.55 6.26 0.43 o -3 -4 1 198.71 185.51 1.98 o -2 -4 1 21.75 17.00 0.53 o -1 -4 1 0.01 0.28 0.17 o 0 -4 1 505.22 533.41 5.68 o 1 -4 1 28.71 17.46 0.63 o 2 -4 1 2010.45 2271.09 24.52 o 3 -4 1 1114.17 1150.59 14.89 o 4 -4 1 514.88 563.35 6.96 o 5 -4 1 113.56 141.89 2.61 o 6 -4 1 304.06 303.05 5.64 o 7 -4 1 18.14 17.29 1.16 o 8 -4 1 0.04 1.11 0.65 o 9 -4 1 165.21 186.94 4.54 o -10 -3 1 31.94 29.04 3.22 o -9 -3 1 1.86 1.06 0.64 o -8 -3 1 241.35 213.17 3.09 o -7 -3 1 2.32 0.49 0.35 o -5 -3 1 122.32 129.14 2.34 o -4 -3 1 22.89 25.42 0.73 o -3 -3 1 327.58 333.33 3.76 o -2 -3 1 0.41 0.43 0.16 o -1 -3 1 1626.79 1651.13 19.44 o 0 -3 1 399.41 449.39 5.55 o 1 -3 1 2043.96 2092.05 29.99 o 2 -3 1 1211.30 454.77 13.64 o 3 -3 1 173.81 169.05 2.52 o 4 -3 1 74.64 65.40 1.02 o 5 -3 1 73.50 75.49 1.43 o 6 -3 1 11.08 10.93 0.50 o 7 -3 1 111.93 110.91 2.20 o 8 -3 1 2.25 0.57 0.62 o 9 -3 1 5.76 5.77 0.83 o -10 -2 1 74.25 76.26 2.66 o -9 -2 1 0.01 0.54 0.54 o -8 -2 1 318.70 352.49 5.90 o -7 -2 1 455.12 483.17 8.41 o -6 -2 1 400.27 392.48 6.99 o -5 -2 1 113.55 108.32 1.47 o -4 -2 1 499.88 509.43 6.92 o -3 -2 1 4952.52 5022.99 81.91 o -2 -2 1 522.84 572.20 7.29 o -1 -2 1 487.41 494.60 6.00 o 0 -2 1 4557.06 4740.37 54.93 o 1 -2 1 772.12 932.66 12.00 o 2 -2 1 2099.04 1974.30 56.30 o 3 -2 1 5.72 7.13 0.36 o 4 -2 1 195.44 210.05 3.99 o 5 -2 1 749.43 831.40 14.51 o 6 -2 1 0.06 0.57 0.35 o 7 -2 1 4.88 3.19 0.32 o 8 -2 1 28.82 30.48 5.19 o -10 -1 1 3.31 3.06 0.70 o -9 -1 1 47.71 45.45 3.00 o -8 -1 1 95.96 105.13 2.59 o -7 -1 1 5.17 6.59 0.45 o -6 -1 1 415.50 388.55 4.91 o -5 -1 1 122.61 117.64 2.73 o -4 -1 1 185.10 203.48 2.50 o -3 -1 1 4051.85 4038.62 58.19 o -2 -1 1 1908.59 1948.56 27.86 o -1 -1 1 887.42 897.39 9.74 o 0 -1 1 10.75 7.42 0.58 o 1 -1 1 13.87 36.81 1.32 o 2 -1 1 2156.02 2258.01 39.10 o 3 -1 1 58.80 82.83 1.95 o 4 -1 1 281.92 301.60 5.39 o 5 -1 1 300.55 317.72 11.16 o 6 -1 1 23.34 26.17 2.24 o 7 -1 1 77.85 85.86 2.76 o 8 -1 1 99.34 102.96 2.66 o 9 -1 1 15.63 16.71 1.35 o -10 0 1 14.08 15.67 1.14 o -9 0 1 33.83 23.82 3.18 o -8 0 1 23.72 19.99 1.86 o -7 0 1 37.89 33.78 1.62 o -6 0 1 172.89 196.48 6.71 o -5 0 1 96.06 76.90 2.19 o -4 0 1 21.44 19.28 1.52 o -3 0 1 0.65 3.30 0.24 o -2 0 1 1563.75 1531.49 47.66 o -1 0 1 11605.20 10160.84 578.81 o 0 0 1 810.46 790.92 21.55 o 1 0 1 644.28 741.04 10.78 o 2 0 1 6238.58 6484.79 162.18 o 3 0 1 2322.26 2580.48 45.80 o 4 0 1 188.40 214.46 3.96 o 5 0 1 4.31 6.02 1.32 o 6 0 1 960.31 1011.95 17.59 o 7 0 1 1.53 2.39 0.45 o 8 0 1 72.49 67.06 1.49 o 9 0 1 190.38 199.18 4.68 o 10 0 1 8.14 6.10 0.85 o -9 1 1 118.18 136.17 7.20 o -8 1 1 253.11 255.47 10.63 o -7 1 1 81.10 76.49 4.58 o -6 1 1 104.11 131.55 6.06 o -5 1 1 41.03 41.92 2.88 o -4 1 1 37.29 37.00 2.47 o -3 1 1 762.04 542.00 17.68 o -2 1 1 862.65 752.03 23.74 o -1 1 1 9150.63 8939.03 290.81 o 0 1 1 0.22 2.34 0.23 o 1 1 1 5982.58 5754.13 66.08 o 2 1 1 1.84 -0.51 0.26 o 3 1 1 11792.41 11922.91 151.72 o 4 1 1 1498.90 1545.57 16.77 o 5 1 1 14.91 16.45 0.83 o 6 1 1 212.11 247.98 3.57 o 7 1 1 13.69 9.31 0.43 o 8 1 1 66.82 59.45 1.70 o 9 1 1 0.56 1.00 0.46 o 10 1 1 138.28 135.73 3.00 o -9 2 1 22.01 22.37 3.35 o -8 2 1 226.16 245.48 10.53 o -7 2 1 159.46 178.55 8.06 o -6 2 1 2.47 1.00 1.10 o -5 2 1 224.93 242.79 9.41 o -4 2 1 206.62 206.48 8.00 o -3 2 1 955.36 1080.65 18.59 o -2 2 1 524.88 430.86 6.55 o -1 2 1 9849.49 9599.58 265.73 o 0 2 1 4.29 11.13 0.34 o 1 2 1 548.02 511.18 7.56 o 2 2 1 4867.34 4938.96 69.51 o 3 2 1 481.45 480.41 11.22 o 4 2 1 1177.58 1230.30 15.99 o 5 2 1 2133.34 2186.26 26.14 o 6 2 1 318.51 330.78 3.71 o 7 2 1 62.51 60.05 1.22 o 8 2 1 0.99 1.22 0.48 o 9 2 1 58.29 72.69 2.04 o 10 2 1 1.34 1.94 0.68 o -9 3 1 41.21 37.95 4.39 o -8 3 1 378.24 396.34 15.46 o -7 3 1 11.16 9.71 2.17 o -6 3 1 161.33 167.06 3.47 o -5 3 1 1.91 2.78 0.45 o -4 3 1 76.92 64.65 1.34 o -3 3 1 83.07 95.60 1.18 o -2 3 1 3299.08 3386.50 47.55 o -1 3 1 175.94 206.82 4.10 o 0 3 1 1007.25 1045.99 12.40 o 1 3 1 80.68 88.36 1.57 o 2 3 1 686.42 680.50 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