#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216980.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_2216980_Fobs loop_ _publ_author_name 'Mahalakshmi, S.' 'Kumar, R. Suresh' 'Perumal, S.' 'Sivakumar, V.' 'Suresh, J.' _publ_section_title ; (5S,6S,10R)-10-(2,4-Dichlorophenyl)-14-[(E)-(2,4-dichlorophenyl)methylidene]-3,9-diphenyl-12-[(R)-1-phenylethyl]-1,4,7-trioxa-2,8,12-triazadispiro[4.0.4.4]tetradeca-2,8-diene ; _journal_coeditor_code CI2522 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o199 _journal_page_last o200 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.550 _cell_angle_gamma 90.000 _cell_length_a 13.3020 _cell_length_b 12.5510 _cell_length_c 22.6500 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file ci2522Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' db12psi in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.33 _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' 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 -1 0 2354.34 2458.48 59.80 o 2 -1 0 5056.80 4786.66 89.46 o 3 -1 0 3625.97 3541.25 95.30 o 4 -1 0 4089.17 4066.35 111.58 o 5 -1 0 1559.99 1511.60 54.45 o 6 -1 0 1613.20 1512.09 56.64 o 7 -1 0 368.95 343.99 45.22 o 8 -1 0 850.53 794.45 59.56 o 9 -1 0 25.40 -31.60 81.68 o 10 -1 0 1096.50 1087.63 75.85 o 11 -1 0 485.91 485.23 73.90 o 12 -1 0 13.03 102.83 99.19 o 13 -1 0 14.52 -28.44 103.07 o 14 -1 0 2.35 -117.42 117.42 o 15 -1 0 9.44 122.77 96.75 o 2 0 0 10112.34 9811.79 108.91 o 3 0 0 1044.21 1011.54 44.24 o 4 0 0 2169.03 2126.40 64.91 o 5 0 0 984.40 943.72 49.59 o 6 0 0 51.06 22.61 63.69 o 7 0 0 193.16 151.21 41.08 o 8 0 0 109.02 154.37 49.11 o 9 0 0 729.97 810.01 65.64 o 10 0 0 152.57 162.39 100.40 o 11 0 0 488.43 384.59 69.77 o 12 0 0 10.19 6.32 87.52 o 13 0 0 21.56 112.80 82.17 o 14 0 0 4.91 23.34 98.46 o 15 0 0 0.16 -104.78 111.10 o 1 1 0 2364.37 2231.42 59.32 o 2 1 0 5155.58 4853.51 89.70 o 3 1 0 3752.06 3481.20 95.54 o 4 1 0 4019.80 4043.50 110.12 o 5 1 0 1550.92 1483.89 52.02 o 6 1 0 1603.49 1578.45 57.61 o 7 1 0 372.84 360.52 45.22 o 8 1 0 832.09 831.40 59.80 o 9 1 0 26.70 -4.62 81.68 o 10 1 0 1095.55 1052.63 78.28 o 11 1 0 485.99 361.73 74.63 o 12 1 0 14.80 96.02 92.14 o 13 1 0 15.44 50.32 101.62 o 14 1 0 2.53 -39.14 118.63 o 15 1 0 9.16 -35.01 110.12 o 0 2 0 1390.81 1424.33 42.79 o 1 2 0 38161.34 38771.67 219.28 o 2 2 0 1758.48 1646.77 48.13 o 3 2 0 2407.88 2646.40 81.44 o 4 2 0 2372.73 2418.85 76.58 o 5 2 0 1759.97 1854.13 56.40 o 6 2 0 514.89 543.09 46.92 o 7 2 0 2285.65 2176.97 71.96 o 8 2 0 219.93 132.98 76.09 o 9 2 0 317.94 309.71 57.61 o 10 2 0 353.78 272.03 70.01 o 11 2 0 2112.43 1949.43 96.02 o 12 2 0 5.98 -100.89 100.89 o 13 2 0 25.10 72.93 100.40 o 14 2 0 11.14 -31.85 110.37 o 15 2 0 15.89 0.00 122.77 o 1 3 0 13015.09 13113.59 158.74 o 2 3 0 5799.49 5884.99 126.41 o 3 3 0 2079.80 2034.51 64.91 o 4 3 0 40.14 -20.91 64.66 o 5 3 0 5678.22 5764.41 149.26 o 6 3 0 3251.89 3391.50 101.86 o 7 3 0 111.67 135.16 50.32 o 8 3 0 452.85 472.10 56.64 o 9 3 0 458.64 332.32 61.99 o 10 3 0 1245.02 1230.58 81.44 o 11 3 0 485.38 519.99 71.47 o 12 3 0 104.15 86.30 101.86 o 13 3 0 45.08 96.75 106.48 o 14 3 0 69.19 -24.31 112.80 o 0 4 0 2667.85 2746.07 77.06 o 1 4 0 2752.69 2698.18 78.04 o 2 4 0 8250.07 8461.61 155.10 o 3 4 0 1118.90 1023.45 51.54 o 4 4 0 4853.39 4990.86 135.89 o 5 4 0 747.56 722.25 52.27 o 6 4 0 73.81 55.43 42.54 o 7 4 0 506.19 516.10 58.10 o 8 4 0 682.13 663.18 64.66 o 9 4 0 341.03 416.92 65.39 o 10 4 0 3035.73 3031.47 108.18 o 11 4 0 206.95 266.68 68.07 o 12 4 0 70.70 96.02 101.13 o 13 4 0 31.77 -121.31 121.31 o 14 4 0 44.67 150.97 110.61 o 1 5 0 624.07 709.13 47.65 o 2 5 0 441.62 527.77 43.52 o 3 5 0 723.02 678.25 49.59 o 4 5 0 1377.43 1345.81 58.59 o 5 5 0 5969.17 6066.58 171.14 o 6 5 0 103.55 98.70 49.11 o 7 5 0 930.73 1084.47 67.83 o 8 5 0 98.19 151.94 88.73 o 9 5 0 695.32 898.01 74.39 o 10 5 0 80.23 -11.91 100.64 o 11 5 0 140.27 -32.09 103.56 o 12 5 0 93.86 170.90 104.78 o 13 5 0 94.33 -95.05 117.90 o 14 5 0 37.42 103.80 114.26 o 0 6 0 1463.04 1523.51 58.10 o 1 6 0 10.88 -65.39 65.39 o 2 6 0 185.56 179.89 41.81 o 3 6 0 565.92 537.50 47.65 o 4 6 0 14.74 105.99 68.80 o 5 6 0 2408.76 2466.50 83.38 o 6 6 0 51.75 144.40 51.54 o 7 6 0 58.56 73.42 87.52 o 8 6 0 815.24 960.98 76.33 o 9 6 0 92.47 175.28 90.92 o 10 6 0 105.03 105.99 99.91 o 11 6 0 273.80 -41.57 119.85 o 12 6 0 55.72 -116.20 116.20 o 13 6 0 51.27 65.88 113.04 o 1 7 0 164.49 129.82 75.60 o 2 7 0 1452.77 1392.00 63.45 o 3 7 0 1102.41 1062.11 66.37 o 4 7 0 1209.85 1407.07 73.90 o 5 7 0 2483.61 2410.83 95.05 o 6 7 0 231.23 220.74 63.21 o 7 7 0 221.16 125.20 100.40 o 8 7 0 194.37 288.80 64.66 o 9 7 0 64.10 36.22 92.62 o 10 7 0 56.58 13.37 100.64 o 11 7 0 168.72 219.28 73.42 o 12 7 0 9.18 23.82 112.31 o 13 7 0 7.60 163.85 115.96 o 0 8 0 246.93 153.40 87.03 o 1 8 0 2924.72 2865.92 93.35 o 2 8 0 51.57 101.13 83.14 o 3 8 0 251.38 94.08 94.08 o 4 8 0 625.79 543.33 68.31 o 5 8 0 145.75 144.89 92.38 o 6 8 0 516.49 592.92 71.96 o 7 8 0 146.29 165.07 66.12 o 8 8 0 571.66 670.23 72.69 o 9 8 0 73.53 52.02 93.59 o 10 8 0 265.06 252.34 77.55 o 11 8 0 11.80 -38.90 112.80 o 12 8 0 62.81 8.27 119.61 o 1 9 0 74.40 132.00 89.70 o 2 9 0 459.43 431.50 68.55 o 3 9 0 0.91 -58.10 95.05 o 4 9 0 331.72 378.75 70.01 o 5 9 0 473.79 477.94 76.09 o 6 9 0 473.93 513.43 75.36 o 7 9 0 727.31 644.70 85.09 o 8 9 0 117.29 123.74 105.99 o 9 9 0 588.54 692.84 85.81 o 10 9 0 61.69 -129.33 129.33 o 11 9 0 5.75 33.06 115.72 o 12 9 0 23.95 17.75 106.96 o 0 10 0 1221.04 1357.48 83.87 o 1 10 0 11.18 -51.54 104.53 o 2 10 0 173.47 153.88 105.51 o 3 10 0 841.15 714.72 79.74 o 4 10 0 0.02 45.70 104.29 o 5 10 0 172.70 246.50 69.77 o 6 10 0 635.81 614.56 85.57 o 7 10 0 25.82 73.66 111.10 o 8 10 0 52.47 -126.66 126.66 o 9 10 0 45.80 71.47 79.98 o 10 10 0 37.00 106.96 119.61 o 11 10 0 48.23 176.49 124.95 o 1 11 0 343.17 344.96 74.15 o 2 11 0 226.07 310.68 71.71 o 3 11 0 24.69 43.03 100.40 o 4 11 0 202.31 212.96 73.90 o 5 11 0 137.34 -86.30 123.74 o 6 11 0 143.38 206.88 112.07 o 7 11 0 236.97 73.17 135.16 o 8 11 0 32.37 118.88 78.04 o 9 11 0 4.91 89.95 118.15 o 10 11 0 47.46 -26.50 138.08 o 0 12 0 31.93 -121.31 121.31 o 1 12 0 490.59 425.67 84.84 o 2 12 0 8.35 93.59 114.01 o 3 12 0 2.17 -20.66 114.50 o 4 12 0 11.22 -105.99 124.22 o 5 12 0 22.32 109.88 118.39 o 6 12 0 269.11 166.77 125.44 o 7 12 0 2.90 0.00 115.96 o 8 12 0 111.91 100.40 79.01 o 9 12 0 55.09 -35.49 137.60 o 1 13 0 185.79 234.35 129.82 o 2 13 0 77.55 -82.17 141.97 o 3 13 0 24.68 -91.41 136.87 o 4 13 0 61.20 117.17 124.71 o 5 13 0 25.75 -16.04 132.25 o 6 13 0 59.46 16.53 130.79 o 7 13 0 17.49 26.01 136.87 o 0 14 0 57.51 -88.97 119.12 o 1 14 0 4.60 162.39 130.79 o 2 14 0 222.44 148.78 137.35 o 3 14 0 29.28 185.00 134.43 o 4 14 0 0.51 155.10 121.31 o 5 14 0 1.95 17.75 134.43 o -15 -1 1 0.72 -119.36 119.36 o -14 -1 1 1.23 -69.53 112.80 o -13 -1 1 191.93 27.96 114.26 o -12 -1 1 112.74 101.13 106.96 o -11 -1 1 28.93 -39.63 104.29 o -10 -1 1 702.40 666.83 67.10 o -9 -1 1 729.96 723.71 65.15 o -8 -1 1 64.16 -23.09 70.99 o -7 -1 1 2829.22 2874.18 91.89 o -6 -1 1 3765.69 3790.19 107.94 o -5 -1 1 931.21 957.33 47.16 o -4 -1 1 8765.35 8425.15 142.46 o -3 -1 1 2217.89 2314.08 72.69 o -2 -1 1 1668.82 1668.16 48.62 o -1 -1 1 4802.31 4706.68 70.74 o 1 -1 1 2299.33 2259.87 63.94 o 2 -1 1 3485.67 3358.44 85.33 o 3 -1 1 353.23 382.15 43.27 o 4 -1 1 1775.55 1819.85 54.70 o 5 -1 1 592.70 604.83 43.27 o 6 -1 1 2003.02 2010.69 62.23 o 7 -1 1 2718.04 2639.83 85.33 o 8 -1 1 440.37 448.52 53.73 o 9 -1 1 39.80 -18.48 84.60 o 10 -1 1 512.16 487.17 65.64 o 11 -1 1 414.77 359.30 68.31 o 12 -1 1 112.02 13.13 106.72 o 13 -1 1 100.10 43.27 114.50 o 14 -1 1 75.59 -119.36 119.36 o 15 -1 1 36.36 71.23 103.07 o -15 0 1 101.93 -127.38 127.38 o -14 0 1 0.02 131.03 92.14 o -13 0 1 0.21 62.48 106.96 o -12 0 1 88.07 176.25 98.46 o -11 0 1 1462.52 1412.17 87.03 o -10 0 1 80.42 134.68 85.09 o -9 0 1 200.71 325.27 55.43 o -8 0 1 188.86 273.49 49.59 o -7 0 1 2118.21 2158.74 66.85 o -6 0 1 2.08 35.98 61.50 o -5 0 1 8559.82 8169.16 154.86 o -4 0 1 1247.16 1215.99 48.62 o -3 0 1 48905.73 46101.89 257.20 o -2 0 1 274.68 227.30 32.82 o 1 0 1 7533.55 7373.25 77.79 o 2 0 1 103.93 15.07 56.16 o 3 0 1 66819.55 64192.00 316.76 o 4 0 1 151.19 30.14 41.08 o 5 0 1 73.31 90.92 38.41 o 6 0 1 47.90 -11.67 63.45 o 7 0 1 597.83 642.76 50.08 o 8 0 1 3574.14 3582.33 103.32 o 9 0 1 331.67 340.83 60.78 o 10 0 1 20.95 15.56 85.57 o 11 0 1 177.81 145.86 101.13 o 12 0 1 17.63 -39.14 102.10 o 13 0 1 270.53 350.79 78.28 o 14 0 1 0.03 -103.32 116.45 o 15 0 1 13.92 0.00 114.99 o -15 1 1 0.61 103.80 67.10 o -14 1 1 1.08 54.21 105.75 o -13 1 1 190.21 230.95 72.69 o -12 1 1 114.15 151.21 105.75 o -11 1 1 31.44 -67.34 99.91 o -10 1 1 715.83 740.00 70.26 o -9 1 1 734.88 720.06 64.66 o -8 1 1 69.91 65.15 69.53 o -7 1 1 2812.26 2830.67 92.62 o -6 1 1 3832.57 3734.52 107.69 o -5 1 1 902.99 913.33 47.89 o -4 1 1 8689.14 8495.16 143.19 o -3 1 1 2233.41 2168.46 59.56 o -2 1 1 1591.80 1607.63 48.13 o -1 1 1 4814.26 4672.40 71.23 o 1 1 1 2356.32 2219.02 63.21 o 2 1 1 3550.43 3330.00 84.84 o 3 1 1 398.84 377.78 43.52 o 4 1 1 1792.24 1791.65 53.73 o 5 1 1 597.14 515.86 45.95 o 6 1 1 2005.31 2006.80 61.75 o 7 1 1 2730.97 2693.07 85.81 o 8 1 1 461.53 427.86 58.10 o 9 1 1 40.06 13.86 80.22 o 10 1 1 506.24 565.21 65.15 o 11 1 1 424.41 408.65 69.77 o 12 1 1 110.48 189.13 99.67 o 13 1 1 99.25 161.18 107.21 o 14 1 1 74.30 143.67 99.67 o 15 1 1 35.61 -129.09 129.09 o -15 2 1 25.68 -96.02 126.90 o -14 2 1 95.14 261.33 68.07 o -13 2 1 213.40 158.02 122.77 o -12 2 1 2.91 44.73 101.62 o -11 2 1 27.21 131.03 96.51 o -10 2 1 578.75 475.75 70.99 o -9 2 1 208.36 263.76 55.18 o -8 2 1 344.77 359.30 52.27 o -7 2 1 775.21 810.74 52.02 o -6 2 1 2215.71 2397.70 71.23 o -5 2 1 562.80 469.91 45.46 o -4 2 1 1588.18 1535.91 52.75 o -3 2 1 642.40 614.56 44.97 o -2 2 1 26067.65 24725.30 196.43 o -1 2 1 555.46 580.52 37.44 o 0 2 1 32174.62 35273.00 787.16 o 1 2 1 1463.57 1434.54 44.49 o 2 2 1 40894.79 39514.10 251.61 o 3 2 1 845.10 781.08 45.70 o 4 2 1 256.56 247.48 41.08 o 5 2 1 472.94 453.63 44.97 o 6 2 1 8836.56 9056.97 192.29 o 7 2 1 364.04 376.32 47.40 o 8 2 1 444.03 467.48 57.13 o 9 2 1 427.97 342.77 63.45 o 10 2 1 155.19 286.62 57.61 o 11 2 1 35.28 165.31 86.30 o 12 2 1 112.25 26.50 104.53 o 13 2 1 51.65 82.65 69.77 o 14 2 1 27.91 -112.80 114.50 o -15 3 1 10.87 53.24 113.04 o -14 3 1 100.28 204.69 66.85 o -13 3 1 34.97 -7.29 99.67 o -12 3 1 46.86 52.27 107.94 o -11 3 1 83.92 -23.34 99.67 o -10 3 1 267.06 329.64 66.85 o -9 3 1 162.22 121.55 85.33 o -8 3 1 587.21 561.32 58.59 o -7 3 1 827.93 852.07 54.21 o -6 3 1 2938.06 2844.04 85.81 o -5 3 1 6212.82 6412.51 154.13 o -4 3 1 2821.61 2584.65 73.66 o -3 3 1 2401.02 2238.47 68.80 o -2 3 1 1858.43 1910.77 59.80 o -1 3 1 2897.64 3026.12 81.44 o 0 3 1 1356.58 1347.86 45.95 o 1 3 1 7919.63 8225.07 132.49 o 2 3 1 15102.71 15398.98 182.08 o 3 3 1 5418.00 5389.79 124.95 o 4 3 1 1261.48 1204.56 52.27 o 5 3 1 4248.59 4523.13 117.42 o 6 3 1 401.76 415.95 46.68 o 7 3 1 176.93 139.05 76.09 o 8 3 1 24.35 90.19 78.52 o 9 3 1 474.86 553.78 61.75 o 10 3 1 62.77 65.64 93.84 o 11 3 1 183.20 193.99 98.94 o 12 3 1 141.71 101.37 107.94 o 13 3 1 10.84 22.61 107.21 o 14 3 1 76.05 158.26 75.36 o -14 4 1 1.73 -66.12 122.77 o -13 4 1 18.95 -37.68 115.47 o -12 4 1 49.41 33.79 106.96 o -11 4 1 162.27 48.62 95.54 o -10 4 1 715.39 685.79 74.15 o -9 4 1 142.76 34.28 93.35 o -8 4 1 84.08 35.01 83.14 o -7 4 1 654.11 658.07 57.86 o -6 4 1 366.66 357.60 45.46 o -5 4 1 3780.09 3972.75 113.53 o -4 4 1 175.46 60.53 68.31 o -3 4 1 1956.69 2031.84 61.50 o -2 4 1 7135.70 7003.74 141.00 o -1 4 1 6831.11 7257.78 138.57 o 0 4 1 35.20 67.87 46.72 o 1 4 1 12344.88 13308.80 180.62 o 2 4 1 4682.42 4395.99 120.33 o 3 4 1 5131.10 5312.00 135.89 o 4 4 1 752.81 753.37 49.11 o 5 4 1 5782.46 6134.89 156.80 o 6 4 1 84.85 153.15 42.30 o 7 4 1 1719.72 1809.40 74.63 o 8 4 1 459.58 523.15 60.53 o 9 4 1 677.58 597.30 72.44 o 10 4 1 219.91 231.68 68.55 o 11 4 1 189.08 106.72 102.83 o 12 4 1 104.41 20.91 112.80 o 13 4 1 83.04 163.12 106.96 o 14 4 1 9.98 75.60 102.10 o -14 5 1 12.53 -85.33 118.88 o -13 5 1 124.19 62.48 110.37 o -12 5 1 238.19 161.66 125.20 o -11 5 1 113.01 82.41 94.81 o -10 5 1 436.05 443.42 73.66 o -9 5 1 54.02 46.92 95.78 o -8 5 1 1953.32 1883.06 85.09 o -7 5 1 48.40 91.89 79.74 o -6 5 1 2525.59 2589.02 82.41 o -5 5 1 88.21 155.58 43.27 o -4 5 1 2555.30 2776.21 83.38 o -3 5 1 813.43 829.95 49.35 o -2 5 1 807.44 880.03 48.13 o -1 5 1 12.54 2.43 64.66 o 0 5 1 467.75 523.01 60.53 o 1 5 1 2450.33 2511.23 72.44 o 2 5 1 1018.45 975.56 50.56 o 3 5 1 820.50 825.33 49.84 o 4 5 1 10018.47 10260.31 206.15 o 5 5 1 1083.73 1128.96 59.56 o 6 5 1 551.77 595.60 58.10 o 7 5 1 975.11 1066.97 68.55 o 8 5 1 39.67 0.00 82.90 o 9 5 1 9.43 102.10 85.57 o 10 5 1 84.49 17.99 94.57 o 11 5 1 81.46 124.47 92.38 o 12 5 1 41.23 21.64 108.67 o 13 5 1 87.89 64.42 116.93 o 14 5 1 9.67 8.75 129.57 o -14 6 1 115.37 209.07 74.63 o -13 6 1 31.90 138.32 115.96 o -12 6 1 119.06 157.53 72.20 o -11 6 1 44.34 73.17 68.31 o -10 6 1 18.16 18.48 84.60 o -9 6 1 31.54 -11.18 96.27 o -8 6 1 126.51 -55.43 100.40 o -7 6 1 379.24 395.53 63.21 o -6 6 1 348.62 322.35 60.29 o -5 6 1 1336.22 1337.30 70.99 o -4 6 1 2220.83 2211.73 71.23 o -3 6 1 206.57 179.89 44.73 o -2 6 1 700.35 653.21 48.86 o -1 6 1 466.33 459.22 46.43 o 0 6 1 1298.66 1404.41 40.03 o 1 6 1 1257.74 1186.09 55.18 o 2 6 1 1452.27 1427.00 59.32 o 3 6 1 80.53 134.92 68.31 o 4 6 1 1074.69 1176.36 59.07 o 5 6 1 2167.64 2114.98 83.14 o 6 6 1 669.68 727.84 65.88 o 7 6 1 42.45 111.83 87.76 o 8 6 1 624.10 668.04 70.01 o 9 6 1 123.87 195.45 98.21 o 10 6 1 61.73 120.33 100.89 o 11 6 1 75.99 49.11 111.83 o 12 6 1 42.07 77.79 70.99 o 13 6 1 3.40 -16.77 109.64 o -13 7 1 1.79 -119.12 128.11 o -12 7 1 193.11 46.92 119.61 o -11 7 1 90.27 108.18 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