#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181022 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210245.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_2210245_Fobs loop_ _publ_author_name 'Lin, Long' 'Qiu, Yong-Cai' 'Zeng, Rong-Hua' 'Wu, Jian-Zhong' _publ_section_title ; (1R)-6,9,15,18,21-Pentaazapentacyclo[12.7.0.0^1,18^.0^2,7^.0^8,13^]henicosa-2,4,6,8(13),9,11,14-heptaene ; _journal_coeditor_code HB2108 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3739 _journal_page_last o3741 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.609 _cell_angle_gamma 90.000 _cell_length_a 10.7254 _cell_length_b 13.0587 _cell_length_c 10.2122 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file hb2108Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LL_C7 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.22 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 404.79 430.16 5.77 o 2 0 0 133.87 130.63 1.93 o 3 0 0 314.80 325.92 4.25 o 4 0 0 597.62 551.05 6.87 o 5 0 0 5016.62 5399.41 49.38 o 6 0 0 357.16 340.88 4.54 o 7 0 0 61.32 65.88 1.97 o 8 0 0 0.00 -0.39 0.61 o 9 0 0 107.35 86.62 2.44 o 10 0 0 527.77 499.38 10.81 o 11 0 0 11.81 14.39 1.82 o 1 1 0 4551.73 4279.45 28.92 o 2 1 0 3359.91 3097.43 21.30 o 3 1 0 0.66 0.06 0.22 o 4 1 0 90.33 85.49 1.31 o 5 1 0 26.96 28.76 1.12 o 6 1 0 21.65 34.66 0.90 o 7 1 0 13.25 12.47 0.67 o 8 1 0 6.97 7.21 0.66 o 9 1 0 18.14 18.93 0.96 o 10 1 0 0.22 -0.01 0.65 o 11 1 0 25.58 25.05 1.46 o 0 2 0 1191.07 1163.47 21.05 o 1 2 0 14.50 15.55 0.53 o 2 2 0 13669.64 12376.55 91.87 o 3 2 0 237.54 247.73 2.15 o 4 2 0 251.36 256.05 2.37 o 5 2 0 1.69 2.21 0.38 o 6 2 0 0.21 1.45 0.38 o 7 2 0 49.04 50.55 1.17 o 8 2 0 256.72 246.63 2.91 o 9 2 0 98.82 88.00 1.78 o 10 2 0 7.12 5.59 0.78 o 11 2 0 61.68 56.12 2.00 o 1 3 0 4314.31 3995.09 35.84 o 2 3 0 170.34 195.55 2.08 o 3 3 0 0.00 0.17 0.25 o 4 3 0 114.92 104.11 1.36 o 5 3 0 0.00 -0.22 0.25 o 6 3 0 37.30 38.99 0.93 o 7 3 0 141.52 136.24 2.10 o 8 3 0 74.85 71.98 1.43 o 9 3 0 171.58 159.10 2.28 o 10 3 0 76.18 84.42 1.77 o 11 3 0 0.06 -0.40 0.80 o 0 4 0 1314.10 1228.47 24.13 o 1 4 0 1013.06 1008.62 9.88 o 2 4 0 315.11 336.01 3.28 o 3 4 0 146.78 131.08 1.65 o 4 4 0 0.28 0.17 0.28 o 5 4 0 1.15 2.28 0.37 o 6 4 0 446.42 412.42 3.79 o 7 4 0 65.05 66.28 1.38 o 8 4 0 5.90 6.23 0.67 o 9 4 0 2.64 3.75 0.67 o 10 4 0 2.31 0.86 0.65 o 11 4 0 0.62 0.74 0.85 o 1 5 0 103.74 105.53 1.89 o 2 5 0 28.66 33.56 0.97 o 3 5 0 8.98 10.40 0.60 o 4 5 0 44.29 39.23 0.91 o 5 5 0 946.24 906.07 6.54 o 6 5 0 75.23 65.88 1.24 o 7 5 0 4.95 3.85 0.65 o 8 5 0 74.56 69.84 1.55 o 9 5 0 7.62 5.64 0.74 o 10 5 0 0.15 -0.29 0.61 o 11 5 0 23.62 26.88 1.57 o 0 6 0 358.69 359.79 6.38 o 1 6 0 3.17 3.97 0.58 o 2 6 0 48.11 44.27 1.35 o 3 6 0 0.02 0.18 0.33 o 4 6 0 11.04 10.53 0.60 o 5 6 0 68.16 60.44 1.25 o 6 6 0 11.94 10.93 0.65 o 7 6 0 34.13 37.22 1.09 o 8 6 0 24.65 30.66 1.16 o 9 6 0 14.59 16.54 1.00 o 10 6 0 9.35 10.63 1.16 o 11 6 0 1.62 2.42 1.11 o 1 7 0 0.00 0.01 0.50 o 2 7 0 403.01 390.59 4.53 o 3 7 0 479.27 449.16 4.60 o 4 7 0 166.49 149.96 2.16 o 5 7 0 8.96 6.87 0.60 o 6 7 0 6.00 6.58 0.65 o 7 7 0 133.32 130.52 2.16 o 8 7 0 2.48 1.37 0.65 o 9 7 0 34.92 37.36 1.47 o 10 7 0 33.71 35.97 1.88 o 0 8 0 918.22 888.46 13.77 o 1 8 0 9.80 13.08 0.99 o 2 8 0 624.83 649.95 6.87 o 3 8 0 145.17 149.95 2.42 o 4 8 0 8.33 6.95 0.70 o 5 8 0 3.34 3.03 0.57 o 6 8 0 485.56 485.65 5.09 o 7 8 0 594.86 587.27 5.55 o 8 8 0 5.70 5.07 0.78 o 9 8 0 11.35 13.31 1.22 o 10 8 0 30.62 30.94 2.20 o 1 9 0 77.74 81.07 2.18 o 2 9 0 3.96 2.18 0.69 o 3 9 0 0.07 -0.33 0.48 o 4 9 0 67.22 68.87 1.67 o 5 9 0 458.89 459.64 4.83 o 6 9 0 128.71 128.62 2.21 o 7 9 0 44.64 48.30 1.86 o 8 9 0 13.68 11.85 1.23 o 9 9 0 19.33 18.51 1.40 o 0 10 0 186.44 182.47 7.04 o 1 10 0 250.63 243.36 4.17 o 2 10 0 14.82 14.85 1.09 o 3 10 0 104.50 105.84 2.41 o 4 10 0 20.09 21.91 2.19 o 5 10 0 32.51 36.40 1.35 o 6 10 0 34.76 28.16 1.27 o 7 10 0 142.19 149.93 2.72 o 8 10 0 63.52 78.04 2.56 o 9 10 0 46.15 40.08 2.04 o 1 11 0 61.30 53.57 2.05 o 2 11 0 26.69 26.00 1.37 o 3 11 0 23.49 23.47 1.37 o 4 11 0 377.90 381.77 5.29 o 5 11 0 347.67 355.02 5.16 o 6 11 0 151.32 160.65 3.39 o 7 11 0 12.54 14.36 1.23 o 8 11 0 24.85 19.78 1.76 o 0 12 0 72.01 69.43 3.44 o 1 12 0 0.42 1.16 0.92 o 2 12 0 60.12 60.79 2.04 o 3 12 0 8.46 7.10 1.07 o 4 12 0 81.43 78.70 2.39 o 5 12 0 38.78 36.64 1.80 o 6 12 0 0.66 0.39 0.96 o 7 12 0 16.80 18.88 1.79 o 1 13 0 31.55 34.29 2.55 o 2 13 0 8.22 6.85 1.16 o 3 13 0 0.08 -0.54 0.83 o 4 13 0 8.63 8.52 1.19 o 5 13 0 1.08 1.65 1.24 o 6 13 0 0.13 0.40 1.18 o 0 14 0 53.24 54.18 3.88 o 1 14 0 42.08 43.91 1.97 o 2 14 0 37.32 42.64 2.55 o 3 14 0 19.34 21.07 2.00 o 4 14 0 0.90 0.79 1.21 o 5 14 0 0.11 -1.23 1.23 o 1 15 0 35.54 36.69 2.50 o 2 15 0 23.37 26.55 3.73 o 3 15 0 1.02 1.51 1.33 o -12 1 1 0.17 -0.37 0.85 o -11 1 1 0.18 0.16 0.66 o -10 1 1 325.35 306.39 3.64 o -9 1 1 13.80 14.94 0.85 o -8 1 1 12.30 11.88 0.71 o -7 1 1 13.03 13.51 0.67 o -6 1 1 917.48 989.18 7.34 o -5 1 1 1119.56 1168.60 8.26 o -4 1 1 882.84 915.49 7.43 o -3 1 1 2284.63 2140.72 16.11 o -2 1 1 633.97 578.19 5.04 o -1 1 1 2344.71 2244.31 22.75 o 0 1 1 8489.29 8288.52 73.92 o 1 1 1 154.60 153.77 1.57 o 2 1 1 471.16 420.60 3.61 o 3 1 1 1610.12 1565.52 12.14 o 4 1 1 0.00 0.67 0.31 o 5 1 1 39.61 35.26 0.86 o 6 1 1 2.23 0.94 0.38 o 7 1 1 184.37 189.82 2.39 o 8 1 1 17.56 20.65 0.92 o 9 1 1 0.29 0.06 0.55 o 10 1 1 0.56 2.13 0.69 o 11 1 1 3.20 2.20 0.93 o -12 2 1 11.16 10.08 1.24 o -11 2 1 39.12 39.63 1.50 o -10 2 1 1.62 1.17 0.60 o -9 2 1 96.81 89.06 1.74 o -8 2 1 12.93 10.11 0.69 o -7 2 1 0.61 0.71 0.39 o -6 2 1 215.95 240.92 3.31 o -5 2 1 3.01 2.76 0.32 o -4 2 1 99.83 119.85 1.59 o -3 2 1 158.22 146.96 1.44 o -2 2 1 3833.91 3712.47 29.97 o -1 2 1 7984.55 7673.13 78.43 o 0 2 1 184.35 229.47 2.94 o 1 2 1 4918.94 4605.55 33.90 o 2 2 1 1018.25 1011.25 7.42 o 3 2 1 1271.83 1194.48 8.75 o 4 2 1 1008.16 991.14 7.64 o 5 2 1 475.70 498.52 4.19 o 6 2 1 107.90 101.12 1.57 o 7 2 1 52.49 53.61 1.25 o 8 2 1 9.29 10.46 0.76 o 9 2 1 1.38 0.99 0.57 o 10 2 1 10.94 9.29 0.99 o 11 2 1 0.72 0.88 0.90 o -12 3 1 21.40 21.76 1.67 o -11 3 1 0.25 -0.52 0.75 o -10 3 1 22.76 19.17 0.97 o -9 3 1 22.86 26.51 0.99 o -8 3 1 43.46 37.46 1.04 o -7 3 1 177.99 195.60 2.22 o -6 3 1 68.74 73.26 1.13 o -5 3 1 38.40 46.90 0.83 o -4 3 1 3345.62 3388.36 23.67 o -3 3 1 1416.20 1386.90 10.07 o -2 3 1 914.10 862.54 7.67 o -1 3 1 911.19 878.91 9.87 o 0 3 1 14213.36 13586.38 131.95 o 1 3 1 2900.21 2988.54 22.33 o 2 3 1 568.11 572.68 4.57 o 3 3 1 2007.46 1859.32 12.54 o 4 3 1 24.58 28.72 0.85 o 5 3 1 1688.33 1740.72 12.12 o 6 3 1 64.99 51.59 1.08 o 7 3 1 17.96 15.74 0.73 o 8 3 1 18.98 15.51 0.83 o 9 3 1 20.00 20.39 0.95 o 10 3 1 59.41 60.93 1.59 o 11 3 1 11.00 11.92 1.38 o -11 4 1 6.53 6.87 1.03 o -10 4 1 59.59 64.08 1.67 o -9 4 1 36.41 34.02 1.18 o -8 4 1 70.78 71.62 1.50 o -7 4 1 19.07 18.75 0.75 o -6 4 1 229.08 220.10 2.31 o -5 4 1 439.77 477.20 3.80 o -4 4 1 285.80 283.76 2.83 o -3 4 1 243.46 257.38 2.72 o -2 4 1 129.53 131.23 1.83 o -1 4 1 322.38 318.72 3.73 o 0 4 1 35.98 54.57 1.23 o 1 4 1 2850.26 2713.20 22.34 o 2 4 1 18.44 25.11 0.81 o 3 4 1 296.00 294.29 2.75 o 4 4 1 540.69 489.72 4.11 o 5 4 1 0.91 2.56 0.56 o 6 4 1 0.78 1.04 0.42 o 7 4 1 0.45 0.61 0.49 o 8 4 1 2.18 1.71 0.61 o 9 4 1 30.84 33.45 1.28 o 10 4 1 11.02 9.67 0.93 o 11 4 1 2.76 3.29 1.04 o -11 5 1 21.26 23.38 1.96 o -10 5 1 1.81 0.35 0.65 o -9 5 1 6.01 7.67 0.78 o -8 5 1 1.06 1.64 0.53 o -7 5 1 0.07 0.34 0.42 o -6 5 1 64.44 57.03 1.22 o -5 5 1 515.27 498.47 4.28 o -4 5 1 70.42 62.42 1.10 o -3 5 1 0.45 0.61 0.50 o -2 5 1 0.32 -0.35 0.36 o -1 5 1 10.57 16.09 1.66 o 0 5 1 14.39 15.22 0.78 o 1 5 1 276.14 268.77 3.13 o 2 5 1 132.28 139.73 2.10 o 3 5 1 731.42 731.67 5.65 o 4 5 1 10.32 13.12 0.62 o 5 5 1 50.71 49.30 1.04 o 6 5 1 24.45 25.56 0.86 o 7 5 1 239.37 219.25 2.75 o 8 5 1 0.36 -0.09 0.53 o 9 5 1 121.87 126.87 2.27 o 10 5 1 3.19 2.69 0.81 o -11 6 1 23.12 27.77 2.67 o -10 6 1 2.80 2.43 0.87 o -9 6 1 12.08 10.36 1.02 o -8 6 1 118.73 114.86 2.06 o -7 6 1 1.93 1.06 0.50 o -6 6 1 23.05 18.84 0.75 o -5 6 1 0.04 0.17 0.34 o -4 6 1 375.51 339.67 3.43 o -3 6 1 285.45 283.83 3.50 o -2 6 1 2.60 4.80 0.62 o -1 6 1 1.66 0.80 0.45 o 0 6 1 426.04 426.31 6.53 o 1 6 1 66.54 60.71 1.38 o 2 6 1 1.69 3.77 0.59 o 3 6 1 40.84 43.71 1.20 o 4 6 1 3.46 6.64 0.55 o 5 6 1 1.85 2.61 0.50 o 6 6 1 3.27 3.23 0.58 o 7 6 1 113.41 115.13 2.14 o 8 6 1 38.27 39.50 2.08 o 9 6 1 31.66 29.32 1.47 o 10 6 1 32.59 34.80 1.86 o -11 7 1 0.08 -0.52 1.03 o -10 7 1 54.60 51.80 2.33 o -9 7 1 78.33 81.27 1.85 o -8 7 1 217.59 232.20 3.04 o -7 7 1 15.88 14.70 0.86 o -6 7 1 11.63 9.38 0.65 o -5 7 1 30.61 31.88 1.21 o -4 7 1 273.17 272.63 3.27 o -3 7 1 832.05 835.89 8.23 o -2 7 1 21.76 21.12 1.06 o -1 7 1 0.59 0.03 0.49 o 0 7 1 420.54 425.10 5.32 o 1 7 1 497.41 502.30 5.42 o 2 7 1 3.62 5.81 0.58 o 3 7 1 259.55 237.72 3.01 o 4 7 1 88.02 81.76 1.61 o 5 7 1 206.17 184.36 2.42 o 6 7 1 359.71 358.39 3.81 o 7 7 1 71.38 68.66 1.61 o 8 7 1 62.98 60.90 1.72 o 9 7 1 20.55 15.75 1.15 o 10 7 1 6.24 9.48 1.30 o -10 8 1 0.43 0.24 1.06 o -9 8 1 49.98 57.68 1.78 o -8 8 1 73.35 75.76 1.92 o -7 8 1 44.29 40.05 1.39 o -6 8 1 128.59 120.53 2.01 o -5 8 1 49.21 53.40 1.29 o -4 8 1 107.01 115.28 2.03 o -3 8 1 67.45 71.01 1.53 o -2 8 1 75.86 73.46 1.96 o -1 8 1 15.60 16.94 1.59 o 0 8 1 3.29 2.01 0.66 o 1 8 1 490.37 515.30 5.15 o 2 8 1 647.62 676.02 6.41 o 3 8 1 97.42 92.87 2.51 o 4 8 1 96.71 96.81 1.80 o 5 8 1 272.06 268.29 3.39 o 6 8 1 430.39 439.76 4.49 o 7 8 1 61.85 65.63 1.67 o 8 8 1 15.37 14.92 1.10 o 9 8 1 1.00 0.99 0.96 o -10 9 1 0.94 3.03 1.11 o -9 9 1 7.11 11.12 1.39 o -8 9 1 149.48 164.51 3.13 o -7 9 1 1.58 0.73 0.63 o -6 9 1 17.35 17.96 1.05 o -5 9 1 43.39 43.68 1.42 o -4 9 1 90.72 92.13 2.42 o -3 9 1 217.36 220.44 3.42 o -2 9 1 194.34 191.68 3.46 o -1 9 1 28.84 27.69 1.35 o 0 9 1 153.03 142.29 2.89 o 1 9 1 29.08 29.92 1.09 o 2 9 1 3.95 3.04 0.63 o 3 9 1 49.45 43.20 1.36 o 4 9 1 62.70 53.63 2.07 o 5 9 1 0.16 1.01 0.59 o 6 9 1 158.52 160.02 2.70 o 7 9 1 1.13 1.63 0.68 o 8 9 1 187.64 204.67 3.13 o 9 9 1 13.49 15.07 1.59 o -9 10 1 5.30 3.03 1.23 o -8 10 1 34.84 39.38 1.82 o -7 10 1 42.43 42.05 1.65 o -6 10 1 17.47 16.59 1.20 o -5 10 1 593.02 593.81 7.02 o -4 10 1 8.31 6.51 0.92 o -3 10 1 4.84 3.37 0.91 o -2 10 1 174.42 170.78 3.40 o -1 10 1 64.21 68.24 2.14 o 0 10 1 10.57 10.95 1.08 o 1 10 1 31.97 34.30 1.43 o 2 10 1 93.11 85.40 2.31 o 3 10 1 0.00 0.98 0.59 o 4 10 1 6.83 7.97 0.91 o 5 10 1 118.59 113.34 2.22 o 6 10 1 18.47 20.43 1.17 o 7 10 1 15.89 16.52 1.20 o 8 10 1 23.84 28.17 1.61 o -8 11 1 6.38 8.20 1.93 o -7 11 1 0.11 1.00 0.95 o -6 11 1 458.27 485.20 5.90 o -5 11 1 1.68 2.52 0.93 o -4 11 1 45.92 46.12 1.79 o -3 11 1 51.65 53.88 1.86 o -2 11 1 94.27 89.17 2.54 o -1 11 1 208.47 205.88 3.94 o 0 11 1 5.52 5.08 1.10 o 1 11 1 11.30 10.39 1.03 o 2 11 1 86.49 84.55 2.23 o 3 11 1 13.73 12.64 1.16 o 4 11 1 27.62 27.21 1.49 o 5 11 1 0.10 -0.34 0.77 o 6 11 1 50.77 54.14 1.71 o 7 11 1 49.27 55.55 2.16 o 8 11 1 17.95 14.84 1.68 o -8 12 1 0.77 2.00 1.47 o -7 12 1 4.98 3.52 1.43 o -6 12 1 71.70 79.05 2.73 o -5 12 1 0.15 0.85 1.02 o -4 12 1 80.79 79.04 2.50 o -3 12 1 28.23 28.79 1.98 o -2 12 1 189.99 186.69 3.90 o -1 12 1 9.79 7.07 1.16 o 0 12 1 32.18 32.68 1.77 o 1 12 1 97.89 92.13 2.42 o 2 12 1 6.71 7.19 1.02 o 3 12 1 8.70 9.10 1.09 o 4 12 1 14.25 16.23 1.62 o 5 12 1 2.40 2.59 1.03 o 6 12 1 4.90 6.81 1.34 o 7 12 1 53.91 58.24 3.71 o -6 13 1 0.02 -0.23 1.38 o -5 13 1 3.88 2.66 3.25 o -4 13 1 30.73 33.62 1.77 o -3 13 1 69.79 69.97 2.30 o -2 13 1 8.52 10.06 1.35 o -1 13 1 55.77 51.22 2.42 o 0 13 1 0.72 0.21 0.95 o 1 13 1 62.62 61.36 2.10 o 2 13 1 78.96 80.63 2.72 o 3 13 1 8.02 7.75 1.14 o 4 13 1 0.20 1.47 1.11 o 5 13 1 9.14 8.39 2.06 o 6 13 1 0.05 -1.09 1.09 o -5 14 1 17.56 19.54 2.63 o -4 14 1 2.70 2.73 1.59 o -3 14 1 2.58 1.65 1.60 o -2 14 1 0.06 0.10 1.24 o -1 14 1 7.38 8.37 1.34 o 0 14 1 34.59 33.61 2.64 o 1 14 1 0.10 0.76 1.04 o 2 14 1 1.62 2.98 1.12 o 3 14 1 31.21 31.79 2.33 o 4 14 1 44.35 49.48 2.81 o -3 15 1 0.12 1.54 1.53 o -2 15 1 13.39 12.07 1.82 o -1 15 1 34.46 37.57 3.10 o 0 15 1 0.02 1.06 1.29 o 1 15 1 1.28 2.40 1.50 o 2 15 1 1.97 2.43 1.94 o -12 0 2 6.11 2.65 1.84 o -11 0 2 8.63 8.23 1.17 o -10 0 2 27.78 26.78 1.55 o -9 0 2 1.53 3.35 0.79 o -8 0 2 97.49 95.54 2.27 o -7 0 2 103.19 77.56 1.90 o -6 0 2 159.17 173.77 2.77 o -5 0 2 144.82 161.98 2.45 o -4 0 2 40.47 61.37 1.37 o -3 0 2 58.62 80.37 1.78 o -2 0 2 3505.25 3197.94 41.68 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