#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181275 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235302.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_2235302_Fobs loop_ _publ_author_name 'Al Mamari, Khalil' 'Ennajih, Hamid' 'Bouhfid, Rachid' 'Essassi, El Mokhtar' 'Ng, Seik Weng' _publ_section_title ; 5,5''-Dibromo-1,1''-bis(prop-2-en-1-yl)-1,1'',2,2''-tetrahydrodispiro[indole-3,7'-[6,9]diazatricyclo[7.3.0.0^2,6^]dodecane-8',3''-indole]-2,2''-dione ; _journal_coeditor_code XU5528 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1638 _journal_volume 68 _journal_year 2012 _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 100.037 _cell_angle_gamma 90.000 _cell_length_a 14.1658 _cell_length_b 9.7203 _cell_length_c 20.6677 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7604 _cod_data_source_file xu5528Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.70 _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 2 0 0 20786.73 17761.49 616.11 o 3 0 0 29356.48 26960.23 571.85 o 4 0 0 19869.42 20258.17 430.11 o 5 0 0 22074.93 23319.02 548.05 o 6 0 0 22643.11 23880.54 561.88 o 7 0 0 34.34 51.98 10.46 o 8 0 0 2789.10 2901.31 82.44 o 9 0 0 549.26 533.30 26.90 o 10 0 0 3821.18 4340.94 120.68 o 11 0 0 1344.17 1320.31 46.16 o 12 0 0 1713.04 1918.50 61.61 o 13 0 0 661.62 709.81 33.68 o 14 0 0 453.98 497.91 37.77 o 15 0 0 64.67 127.78 43.13 o 16 0 0 170.04 187.03 48.17 o 17 0 0 537.40 519.78 58.02 o 18 0 0 503.91 492.64 83.06 o 1 1 0 4898.66 3038.09 96.74 o 2 1 0 18537.37 18231.04 242.70 o 3 1 0 1180.71 1176.71 18.61 o 4 1 0 12066.53 12139.97 169.99 o 5 1 0 5005.94 5148.29 87.92 o 6 1 0 1964.32 1954.35 37.18 o 7 1 0 3178.84 3539.10 70.59 o 8 1 0 10564.99 11039.07 220.39 o 9 1 0 5930.12 6022.87 123.42 o 10 1 0 1587.79 1698.12 41.67 o 11 1 0 1956.81 2050.83 48.78 o 12 1 0 68.35 85.02 13.17 o 13 1 0 71.25 82.95 13.40 o 14 1 0 676.75 728.52 30.12 o 15 1 0 985.66 988.19 41.60 o 16 1 0 433.27 490.85 41.73 o 17 1 0 254.93 258.94 33.39 o 18 1 0 0.04 42.79 41.35 o 0 2 0 1421.28 1402.08 52.65 o 1 2 0 18998.28 19670.54 386.13 o 2 2 0 47253.24 44891.00 674.95 o 3 2 0 23.80 39.07 2.70 o 4 2 0 5025.10 4968.40 69.61 o 5 2 0 5.58 5.33 4.59 o 6 2 0 6789.27 6950.88 105.87 o 7 2 0 16945.36 16944.48 291.79 o 8 2 0 1375.72 1284.39 38.14 o 9 2 0 197.27 213.00 16.47 o 10 2 0 2119.16 2169.96 52.82 o 11 2 0 471.34 530.85 19.94 o 12 2 0 1922.12 2140.48 47.25 o 13 2 0 2257.32 2313.87 51.64 o 14 2 0 85.36 109.17 23.96 o 15 2 0 13.54 30.91 24.94 o 16 2 0 93.55 128.06 26.65 o 17 2 0 313.92 285.83 34.59 o 18 2 0 150.43 172.35 44.66 o 1 3 0 6850.79 6967.64 140.76 o 2 3 0 20682.54 21509.06 421.31 o 3 3 0 3842.68 3787.91 60.43 o 4 3 0 2840.14 2732.25 46.09 o 5 3 0 206.38 168.40 6.23 o 6 3 0 49.87 61.98 6.40 o 7 3 0 3083.49 3088.38 58.81 o 8 3 0 2268.94 2339.82 42.44 o 9 3 0 1929.47 1873.63 42.80 o 10 3 0 5497.56 4793.21 103.21 o 11 3 0 215.18 177.90 15.81 o 12 3 0 237.46 201.11 22.28 o 13 3 0 127.37 154.10 25.95 o 14 3 0 766.77 782.57 57.79 o 15 3 0 106.35 111.17 26.92 o 16 3 0 533.15 613.56 41.48 o 17 3 0 53.45 54.07 48.16 o 0 4 0 27160.13 24353.96 2851.31 o 1 4 0 701.37 737.15 27.93 o 2 4 0 5412.40 5325.39 118.78 o 3 4 0 3498.90 3284.66 59.07 o 4 4 0 57.00 84.94 5.47 o 5 4 0 12316.42 12498.45 213.09 o 6 4 0 4070.97 4020.80 82.72 o 7 4 0 407.60 462.03 16.11 o 8 4 0 2.95 -2.71 9.93 o 9 4 0 6.48 1.11 10.33 o 10 4 0 252.27 215.78 17.30 o 11 4 0 1453.92 1268.48 55.05 o 12 4 0 480.34 423.12 32.28 o 13 4 0 92.73 77.01 28.69 o 14 4 0 412.83 441.02 36.75 o 15 4 0 38.00 68.22 34.22 o 16 4 0 446.62 551.99 41.70 o 17 4 0 51.67 81.71 64.34 o 1 5 0 3567.28 3804.38 85.55 o 2 5 0 336.33 334.29 16.70 o 3 5 0 3899.31 3737.60 71.98 o 4 5 0 3272.52 3318.33 56.95 o 5 5 0 66.69 46.99 6.90 o 6 5 0 988.96 1008.34 24.93 o 7 5 0 197.66 187.49 12.93 o 8 5 0 187.13 167.64 16.31 o 9 5 0 957.23 945.68 63.44 o 10 5 0 7.14 12.18 18.37 o 11 5 0 46.60 50.19 24.72 o 12 5 0 100.65 88.89 34.04 o 13 5 0 192.63 164.30 31.79 o 14 5 0 742.90 756.23 43.58 o 15 5 0 267.76 300.59 42.34 o 16 5 0 25.33 45.82 40.07 o 0 6 0 48.80 37.17 9.35 o 1 6 0 268.21 267.61 10.71 o 2 6 0 1197.42 1118.86 36.36 o 3 6 0 6149.95 6090.93 143.62 o 4 6 0 4774.65 4783.86 86.47 o 5 6 0 1103.46 1143.92 24.82 o 6 6 0 333.33 321.42 13.98 o 7 6 0 1481.47 1425.26 36.02 o 8 6 0 27.53 27.63 14.64 o 9 6 0 734.97 678.10 27.08 o 10 6 0 520.72 550.34 30.93 o 11 6 0 12.02 54.23 29.55 o 12 6 0 380.23 383.50 38.98 o 13 6 0 187.04 290.04 84.49 o 14 6 0 111.42 144.56 38.87 o 15 6 0 6.69 12.38 39.59 o 16 6 0 8.18 11.19 43.53 o 1 7 0 359.30 365.48 13.70 o 2 7 0 1942.98 1971.68 51.95 o 3 7 0 48.90 55.88 11.34 o 4 7 0 401.22 380.27 19.00 o 5 7 0 526.83 491.54 17.48 o 6 7 0 37.27 26.07 10.90 o 7 7 0 773.83 776.48 30.57 o 8 7 0 377.46 366.30 26.16 o 9 7 0 1.84 20.86 24.51 o 10 7 0 15.15 20.12 30.30 o 11 7 0 121.88 103.72 32.11 o 12 7 0 83.40 85.33 39.22 o 13 7 0 200.65 335.99 89.28 o 14 7 0 125.70 225.46 43.23 o 15 7 0 1.86 44.24 49.06 o 0 8 0 2978.02 3130.49 90.61 o 1 8 0 120.02 144.81 12.06 o 2 8 0 1200.47 1281.07 37.57 o 3 8 0 1238.67 1190.31 43.90 o 4 8 0 6.37 -8.34 17.49 o 5 8 0 2687.75 2446.87 75.90 o 6 8 0 156.32 138.08 22.24 o 7 8 0 36.27 30.94 22.33 o 8 8 0 0.51 3.16 17.32 o 9 8 0 4.19 40.31 27.00 o 10 8 0 242.19 293.20 33.61 o 11 8 0 262.39 307.68 37.36 o 12 8 0 15.06 35.80 44.18 o 13 8 0 10.80 36.05 40.05 o 14 8 0 5.36 28.89 42.29 o 1 9 0 70.91 44.03 14.05 o 2 9 0 28.49 17.21 17.04 o 3 9 0 278.02 259.88 46.31 o 4 9 0 264.57 300.91 61.47 o 5 9 0 128.14 84.76 39.34 o 6 9 0 24.75 4.16 55.71 o 7 9 0 137.20 139.00 39.33 o 8 9 0 45.62 57.29 27.09 o 9 9 0 365.72 410.17 41.32 o 10 9 0 6.69 48.35 32.39 o 11 9 0 34.44 36.00 34.01 o 12 9 0 63.06 93.40 42.52 o 13 9 0 39.75 48.25 48.34 o 0 10 0 81.77 146.84 40.92 o 1 10 0 148.90 146.76 28.05 o 2 10 0 707.16 815.57 47.39 o 3 10 0 42.51 30.96 24.91 o 4 10 0 606.14 668.09 37.97 o 5 10 0 99.71 53.89 28.21 o 6 10 0 5.14 -27.22 27.22 o 7 10 0 1.69 -26.97 26.97 o 8 10 0 2.81 -7.07 29.21 o 9 10 0 67.13 87.01 31.69 o 10 10 0 129.25 153.66 77.39 o 11 10 0 0.07 37.85 77.86 o 1 11 0 85.11 94.94 32.08 o 2 11 0 213.71 248.29 34.61 o 3 11 0 163.82 176.04 30.95 o 4 11 0 8.39 -16.16 32.53 o 5 11 0 47.12 20.66 39.32 o 6 11 0 113.03 62.54 34.36 o 7 11 0 136.16 102.69 31.88 o 8 11 0 3.11 -60.78 60.78 o 9 11 0 95.94 131.55 41.47 o 0 12 0 198.05 148.55 51.42 o 1 12 0 16.77 28.84 36.41 o 2 12 0 11.66 63.23 37.35 o 3 12 0 0.16 24.03 38.77 o 4 12 0 5.91 19.71 37.61 o 5 12 0 30.56 15.40 35.85 o 6 12 0 8.45 -23.15 37.33 o -18 1 1 0.67 9.27 40.41 o -17 1 1 62.50 53.46 30.86 o -16 1 1 2.24 2.37 28.47 o -15 1 1 1.93 25.24 22.76 o -14 1 1 271.93 338.23 30.29 o -13 1 1 197.53 227.27 14.79 o -12 1 1 24.08 41.91 12.60 o -11 1 1 968.30 1107.96 29.99 o -10 1 1 429.81 435.19 18.27 o -9 1 1 278.44 282.62 14.60 o -8 1 1 204.01 230.47 12.79 o -7 1 1 1120.97 995.66 23.90 o -6 1 1 724.56 663.98 16.38 o -5 1 1 3537.85 3664.80 58.99 o -4 1 1 7561.42 7644.27 108.97 o -3 1 1 93.14 86.81 3.44 o -2 1 1 287.90 266.39 4.79 o -1 1 1 15729.30 10751.25 400.20 o 1 1 1 13766.34 9855.18 583.38 o 2 1 1 9968.62 10480.26 158.00 o 3 1 1 4064.57 4273.56 60.50 o 4 1 1 5269.74 5304.90 75.13 o 5 1 1 10763.97 10448.97 175.76 o 6 1 1 4716.39 4666.25 80.58 o 7 1 1 1245.07 1293.82 42.76 o 8 1 1 115.74 145.37 13.26 o 9 1 1 568.30 586.37 28.86 o 10 1 1 397.65 391.93 17.26 o 11 1 1 2.37 0.78 11.17 o 12 1 1 43.24 45.88 13.17 o 13 1 1 0.15 19.61 19.46 o 14 1 1 12.82 11.92 23.26 o 15 1 1 30.26 45.79 25.51 o 16 1 1 13.29 52.46 32.48 o 17 1 1 68.63 14.43 34.03 o 18 1 1 0.26 25.74 40.48 o -18 2 1 18.12 72.98 52.24 o -17 2 1 4.90 5.38 31.21 o -16 2 1 22.27 14.16 26.09 o -15 2 1 32.68 56.79 24.88 o -14 2 1 130.76 142.09 24.14 o -13 2 1 115.70 140.30 17.61 o -12 2 1 662.07 675.49 28.74 o -11 2 1 0.19 -3.20 12.49 o -10 2 1 747.89 639.98 19.71 o -9 2 1 186.57 134.63 11.70 o -8 2 1 34.86 8.01 8.76 o -7 2 1 92.46 78.81 7.73 o -6 2 1 117.07 118.57 6.74 o -5 2 1 1604.34 1599.24 25.37 o -4 2 1 87.21 99.42 3.78 o -3 2 1 7412.59 7394.73 106.12 o -2 2 1 13253.85 13163.56 235.80 o -1 2 1 15755.28 15592.62 317.13 o 0 2 1 4773.98 4451.82 108.87 o 1 2 1 16657.02 17512.62 298.23 o 2 2 1 2430.58 2298.98 32.66 o 3 2 1 3493.12 3327.65 48.98 o 4 2 1 1733.39 2002.90 33.08 o 5 2 1 105.20 119.33 5.56 o 6 2 1 764.90 730.59 16.27 o 7 2 1 312.52 333.94 13.70 o 8 2 1 251.62 233.57 13.32 o 9 2 1 1393.85 1353.40 34.60 o 10 2 1 87.95 115.33 13.01 o 11 2 1 51.74 55.03 15.84 o 12 2 1 1225.20 1268.55 55.20 o 13 2 1 271.88 293.16 24.15 o 14 2 1 36.30 41.49 24.77 o 15 2 1 0.49 17.61 24.64 o 16 2 1 75.60 77.45 27.16 o 17 2 1 60.57 64.25 41.97 o -17 3 1 22.18 24.93 35.63 o -16 3 1 4.46 63.25 32.75 o -15 3 1 153.08 182.83 31.84 o -14 3 1 7.89 24.05 27.74 o -13 3 1 149.83 179.89 20.02 o -12 3 1 1876.46 1930.36 59.25 o -11 3 1 37.45 18.55 20.48 o -10 3 1 377.96 305.43 17.62 o -9 3 1 4757.99 4544.91 98.81 o -8 3 1 88.45 77.29 9.27 o -7 3 1 3030.37 3018.37 51.82 o -6 3 1 11.66 7.83 5.61 o -5 3 1 429.94 432.21 10.86 o -4 3 1 11177.50 10666.03 159.13 o -3 3 1 295.57 292.82 8.31 o -2 3 1 228.46 161.74 6.46 o -1 3 1 9.63 22.47 4.01 o 0 3 1 3695.50 3805.01 114.19 o 1 3 1 335.10 386.52 10.32 o 2 3 1 8005.36 7727.19 126.16 o 3 3 1 321.49 285.32 7.37 o 4 3 1 11.08 6.86 3.54 o 5 3 1 3111.61 2963.26 51.20 o 6 3 1 8.65 -0.43 6.16 o 7 3 1 3966.40 3776.32 67.56 o 8 3 1 2044.16 1831.83 34.93 o 9 3 1 521.48 415.10 17.62 o 10 3 1 620.80 527.98 26.88 o 11 3 1 90.52 74.25 17.83 o 12 3 1 121.98 86.33 18.52 o 13 3 1 421.01 406.61 40.68 o 14 3 1 902.12 899.01 36.38 o 15 3 1 72.34 97.42 26.59 o 16 3 1 27.62 42.47 27.83 o 17 3 1 0.43 22.24 35.11 o -17 4 1 2.93 13.13 36.30 o -16 4 1 107.28 106.04 67.91 o -15 4 1 651.00 682.03 40.72 o -14 4 1 125.45 90.39 29.99 o -13 4 1 401.34 400.57 32.30 o -12 4 1 162.57 118.73 24.12 o -11 4 1 253.47 238.73 23.34 o -10 4 1 12.93 -9.97 14.15 o -9 4 1 102.27 84.63 12.34 o -8 4 1 236.52 268.60 13.17 o -7 4 1 1678.33 1742.96 34.53 o -6 4 1 850.64 960.68 24.54 o -5 4 1 2026.65 1877.15 31.35 o -4 4 1 2379.37 2310.91 36.76 o -3 4 1 4514.85 4565.46 97.14 o -2 4 1 142.67 115.53 8.49 o -1 4 1 517.65 451.61 15.81 o 0 4 1 729.60 767.11 20.81 o 1 4 1 2698.11 3082.28 67.98 o 2 4 1 408.90 401.61 10.49 o 3 4 1 3384.57 3506.71 56.92 o 4 4 1 3908.64 3909.72 68.22 o 5 4 1 2539.68 2650.02 47.85 o 6 4 1 459.77 462.60 15.64 o 7 4 1 200.42 203.96 13.79 o 8 4 1 20.59 1.88 9.56 o 9 4 1 3.62 -12.15 12.15 o 10 4 1 1091.39 973.12 38.49 o 11 4 1 2236.97 2035.71 82.96 o 12 4 1 46.38 1.87 25.32 o 13 4 1 0.82 0.44 27.55 o 14 4 1 0.07 33.03 30.75 o 15 4 1 56.56 116.35 36.55 o 16 4 1 3.75 53.34 34.64 o 17 4 1 114.94 202.22 52.40 o -16 5 1 1.69 34.34 39.27 o -15 5 1 28.55 39.35 43.50 o -14 5 1 145.25 147.62 32.32 o -13 5 1 648.97 533.66 36.97 o -12 5 1 147.01 107.54 27.84 o -11 5 1 1190.66 1209.00 74.62 o -10 5 1 82.90 63.10 18.79 o -9 5 1 584.97 553.13 24.14 o -8 5 1 449.96 452.71 20.53 o -7 5 1 81.00 44.51 11.10 o -6 5 1 2716.97 2667.77 52.94 o -5 5 1 3441.34 3323.71 54.50 o -4 5 1 12.79 -6.70 6.70 o -3 5 1 1661.16 1641.11 37.59 o -2 5 1 9238.75 9522.12 210.94 o -1 5 1 614.36 642.93 21.43 o 0 5 1 7461.63 7313.81 167.41 o 1 5 1 731.91 692.74 17.52 o 2 5 1 58.24 30.53 6.20 o 3 5 1 4269.16 4136.50 74.28 o 4 5 1 1064.24 1131.11 22.52 o 5 5 1 3441.75 3367.68 59.92 o 6 5 1 1091.40 1058.83 26.11 o 7 5 1 0.65 -9.62 10.47 o 8 5 1 980.14 888.44 65.13 o 9 5 1 2292.23 2374.41 71.53 o 10 5 1 11.34 25.42 21.20 o 11 5 1 375.84 395.88 30.43 o 12 5 1 364.10 288.73 30.39 o 13 5 1 59.72 13.58 30.21 o 14 5 1 111.09 127.35 37.27 o 15 5 1 790.19 745.46 52.47 o 16 5 1 47.42 41.92 41.76 o -16 6 1 74.87 67.25 43.49 o -15 6 1 49.97 97.26 39.81 o -14 6 1 452.06 417.51 43.85 o -13 6 1 120.18 167.38 35.61 o -12 6 1 12.71 31.62 32.50 o -11 6 1 18.99 5.26 25.18 o -10 6 1 446.04 484.21 29.78 o -9 6 1 411.64 407.60 21.76 o -8 6 1 275.65 245.02 17.12 o -7 6 1 1048.05 1076.10 29.40 o -6 6 1 324.95 334.63 12.69 o -5 6 1 673.54 611.72 23.80 o -4 6 1 649.97 633.46 20.37 o -3 6 1 312.59 282.25 15.22 o -2 6 1 533.99 497.95 29.72 o -1 6 1 1095.30 1096.53 44.24 o 0 6 1 608.96 612.18 31.66 o 1 6 1 330.57 354.05 17.20 o 2 6 1 76.71 100.86 8.68 o 3 6 1 461.64 428.08 15.88 o 4 6 1 3877.83 4078.63 71.18 o 5 6 1 364.76 384.45 13.29 o 6 6 1 135.62 116.71 12.51 o 7 6 1 284.66 237.97 14.49 o 8 6 1 349.12 375.12 19.71 o 9 6 1 714.09 743.98 28.97 o 10 6 1 1557.27 1699.66 58.46 o 11 6 1 46.76 29.10 39.20 o 12 6 1 260.44 303.07 37.42 o 13 6 1 201.89 249.17 39.54 o 14 6 1 1.92 -4.93 38.55 o 15 6 1 69.55 101.03 68.94 o 16 6 1 194.28 224.77 54.77 o -15 7 1 58.85 81.86 43.03 o -14 7 1 19.06 42.22 39.48 o -13 7 1 300.73 284.47 41.89 o -12 7 1 628.83 587.01 49.75 o -11 7 1 42.70 44.03 30.95 o -10 7 1 135.97 141.50 28.19 o -9 7 1 331.86 329.03 28.65 o -8 7 1 797.63 785.90 32.15 o -7 7 1 424.81 390.56 20.62 o -6 7 1 1017.45 900.94 23.07 o -5 7 1 2329.58 2181.09 48.99 o -4 7 1 212.89 188.67 16.09 o -3 7 1 81.13 83.12 9.72 o -2 7 1 1102.84 984.79 26.59 o -1 7 1 526.56 504.46 17.65 o 0 7 1 115.05 104.68 13.53 o 1 7 1 1207.99 1264.39 47.74 o 2 7 1 5443.15 5348.83 129.49 o 3 7 1 41.02 33.47 12.24 o 4 7 1 3155.67 3208.81 64.13 o 5 7 1 52.01 34.73 10.72 o 6 7 1 91.67 88.75 12.52 o 7 7 1 1793.78 1787.83 53.34 o 8 7 1 100.34 111.81 19.49 o 9 7 1 35.56 32.12 25.98 o 10 7 1 199.16 236.94 30.90 o 11 7 1 0.90 40.45 31.96 o 12 7 1 251.64 279.82 49.86 o 13 7 1 172.30 211.20 40.87 o 14 7 1 85.02 137.38 47.38 o 15 7 1 30.34 70.18 49.59 o -14 8 1 23.85 93.01 65.83 o -13 8 1 217.61 247.76 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