#------------------------------------------------------------------------------ #$Date: 2020-09-11 08:26:38 +0300 (Fri, 11 Sep 2020) $ #$Revision: 256342 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108658.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_2108658 _cell_angle_alpha 90.000 _cell_angle_beta 98.600 _cell_angle_gamma 90.000 _cell_length_a 12.7410 _cell_length_b 7.7542 _cell_length_c 29.3961 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.6993 _cod_data_source_file aw5046Form_Isup2.hkl _cod_data_source_block Form_I _shelx_title ' PIM_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.94 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 842.72 1065.69 36.86 o 6 0 0 160.92 263.63 15.66 o 8 0 0 4801.71 4661.25 112.40 o 10 0 0 4606.53 5285.29 221.27 o 12 0 0 434.68 436.86 53.81 o 14 0 0 99.82 78.70 31.95 o 16 0 0 1050.25 1179.05 87.78 o 18 0 0 459.51 348.41 60.20 o 1 1 0 2320.24 2333.15 36.30 o 3 1 0 5.16 26.22 5.92 o 5 1 0 94.53 73.20 7.10 o 7 1 0 1259.57 1471.44 31.17 o 9 1 0 507.68 560.92 23.20 o 11 1 0 2.91 -0.92 14.21 o 13 1 0 310.72 273.83 31.87 o 15 1 0 289.24 333.48 37.12 o 17 1 0 270.27 236.07 49.78 o 2 2 0 9990.07 9798.77 167.88 o 4 2 0 2407.96 2375.17 41.16 o 6 2 0 5934.68 6234.14 99.83 o 8 2 0 2240.76 2358.17 46.02 o 10 2 0 1027.17 975.41 45.56 o 12 2 0 212.87 266.62 30.38 o 14 2 0 130.84 160.81 23.84 o 16 2 0 53.06 51.06 23.42 o 1 3 0 115.38 97.67 8.67 o 3 3 0 4.09 12.84 6.23 o 5 3 0 1081.88 1135.93 24.48 o 7 3 0 1331.07 1435.52 31.62 o 9 3 0 196.42 222.63 17.01 o 11 3 0 208.34 231.11 26.67 o 13 3 0 1881.08 1828.57 57.12 o 15 3 0 670.57 682.99 47.79 o 17 3 0 98.06 113.01 46.08 o 0 4 0 13981.88 15133.67 393.31 o 2 4 0 67.62 92.56 15.65 o 4 4 0 0.27 18.80 6.99 o 6 4 0 125.93 121.24 12.53 o 8 4 0 61.53 62.63 13.87 o 10 4 0 2231.30 2276.35 89.46 o 12 4 0 0.02 -11.10 25.23 o 14 4 0 143.39 105.95 44.06 o 1 5 0 1495.05 1650.34 41.80 o 3 5 0 19.37 38.21 9.06 o 5 5 0 2.03 18.10 8.24 o 7 5 0 2438.09 2399.22 69.93 o 9 5 0 3082.52 2960.80 107.93 o 11 5 0 198.28 192.48 35.13 o 13 5 0 7.14 5.72 29.60 o 15 5 0 308.35 332.26 76.35 o 0 6 0 530.59 580.78 46.08 o 2 6 0 96.10 135.40 13.95 o 4 6 0 1313.21 1233.85 43.82 o 6 6 0 1041.35 1005.10 40.13 o 8 6 0 530.13 589.68 41.79 o 10 6 0 613.02 699.38 75.00 o 12 6 0 12.94 26.26 21.00 o 14 6 0 1.19 22.87 34.31 o 1 7 0 359.73 341.20 27.13 o 3 7 0 269.48 332.50 22.85 o 5 7 0 364.16 395.05 38.95 o 7 7 0 96.49 106.62 31.95 o 9 7 0 3.94 -7.06 26.91 o 11 7 0 1216.03 1250.18 69.75 o 13 7 0 258.45 291.95 39.26 o 0 8 0 600.45 640.65 57.18 o 2 8 0 138.05 111.08 18.46 o 4 8 0 1783.91 1749.21 65.54 o 6 8 0 98.09 111.73 19.62 o 8 8 0 223.54 232.35 36.05 o 10 8 0 1.65 41.56 21.39 o 12 8 0 4.24 59.00 21.80 o 1 9 0 132.96 135.77 20.22 o 3 9 0 282.43 344.67 30.36 o 5 9 0 279.96 263.38 54.32 o 7 9 0 78.00 50.27 29.29 o 9 9 0 33.79 37.20 22.74 o 0 10 0 167.65 175.37 28.62 o 2 10 0 100.65 107.60 25.93 o 4 10 0 0.23 31.52 15.20 o 6 10 0 104.64 134.63 27.68 o 1 11 0 302.57 400.69 55.39 o -17 1 1 31.68 34.87 23.89 o -15 1 1 83.96 124.97 24.61 o -13 1 1 1676.00 1700.05 70.01 o -11 1 1 5.51 -2.88 12.98 o -9 1 1 12.22 8.31 8.23 o -7 1 1 135.03 256.27 12.09 o -5 1 1 6379.42 6853.24 106.56 o 1 1 1 1313.24 1461.89 26.05 o 5 1 1 453.21 488.88 13.92 o 7 1 1 985.03 984.53 26.35 o 9 1 1 1379.71 1468.64 47.22 o 11 1 1 872.65 908.58 46.52 o 13 1 1 1.72 -9.08 15.56 o 15 1 1 6.33 -12.40 30.77 o 17 1 1 180.34 224.82 35.53 o -16 2 1 131.59 116.85 26.43 o -14 2 1 18.26 31.13 17.80 o -12 2 1 39.63 65.59 28.25 o -10 2 1 0.79 -9.54 9.54 o -8 2 1 81.71 171.32 11.65 o -6 2 1 6287.05 6470.69 102.96 o -4 2 1 791.29 794.07 20.01 o 0 2 1 1321.67 1312.94 32.89 o 2 2 1 1595.55 1601.00 28.21 o 4 2 1 2607.01 2632.88 49.79 o 6 2 1 20262.40 20296.11 303.09 o 8 2 1 1632.78 1798.42 41.50 o 10 2 1 187.12 221.67 26.05 o 12 2 1 0.47 28.82 17.23 o 14 2 1 72.45 81.06 22.84 o 16 2 1 333.72 351.82 52.64 o -15 3 1 432.02 383.45 31.05 o -13 3 1 258.25 309.12 21.33 o -11 3 1 942.26 883.83 33.10 o -9 3 1 467.98 500.05 26.93 o -7 3 1 3.08 20.13 5.42 o -5 3 1 2749.19 2878.37 56.23 o -3 3 1 2699.71 2788.76 58.68 o -1 3 1 895.53 862.87 22.95 o 1 3 1 40.25 61.28 9.05 o 3 3 1 44.43 15.09 5.34 o 5 3 1 3177.92 3040.45 53.11 o 7 3 1 2229.35 2190.90 47.01 o 9 3 1 535.11 591.82 24.58 o 11 3 1 32.45 40.81 15.74 o 13 3 1 1596.94 1711.10 113.34 o 15 3 1 1328.07 1441.73 82.40 o 17 3 1 50.28 86.10 45.07 o -14 4 1 201.22 222.62 51.12 o -12 4 1 1127.40 1114.85 89.80 o -10 4 1 3806.20 3813.76 129.88 o -8 4 1 445.85 424.36 25.45 o -6 4 1 222.69 251.07 15.13 o -4 4 1 203.84 214.76 13.04 o -2 4 1 4307.67 4102.02 75.17 o 0 4 1 248.03 300.85 20.00 o 2 4 1 2239.02 2018.08 46.46 o 4 4 1 1540.17 1618.53 40.71 o 6 4 1 599.27 609.27 17.61 o 8 4 1 404.84 472.81 19.58 o 10 4 1 236.16 273.70 28.53 o 12 4 1 2002.08 1915.67 52.92 o 14 4 1 460.96 485.63 72.65 o 16 4 1 260.06 301.32 61.21 o -13 5 1 183.80 187.30 52.47 o -11 5 1 31.62 47.62 21.76 o -9 5 1 736.69 716.16 50.93 o -7 5 1 2005.81 1885.14 58.62 o -5 5 1 1736.27 1725.42 45.50 o -3 5 1 1685.24 1659.33 43.18 o -1 5 1 377.14 498.71 25.96 o 1 5 1 487.35 506.68 20.17 o 3 5 1 92.96 118.74 12.25 o 5 5 1 4478.45 4545.92 98.29 o 7 5 1 3591.88 3390.78 92.77 o 9 5 1 86.53 83.22 22.60 o 11 5 1 366.89 357.77 39.58 o 13 5 1 147.28 212.53 53.14 o 15 5 1 31.33 105.95 41.03 o -14 6 1 152.75 97.54 44.06 o -12 6 1 202.56 258.43 37.57 o -10 6 1 157.36 159.77 39.67 o -8 6 1 279.00 327.71 27.98 o -6 6 1 58.48 41.86 12.61 o -4 6 1 4234.57 4124.65 90.63 o -2 6 1 9501.62 9214.63 161.52 o 0 6 1 67.25 105.72 13.35 o 2 6 1 495.09 509.37 19.99 o 4 6 1 1052.93 952.40 36.07 o 6 6 1 4247.84 4034.08 105.35 o 8 6 1 1788.94 1672.60 107.29 o 10 6 1 0.64 11.71 20.10 o 12 6 1 171.02 207.93 36.17 o 14 6 1 162.20 134.20 43.72 o -13 7 1 667.78 605.93 57.14 o -11 7 1 140.69 132.53 28.99 o -9 7 1 113.03 126.80 42.38 o -7 7 1 919.72 919.44 73.99 o -5 7 1 340.24 343.08 28.60 o -3 7 1 1642.29 1731.62 50.05 o -1 7 1 373.24 429.95 49.67 o 1 7 1 172.77 180.26 20.00 o 3 7 1 541.18 445.65 22.65 o 5 7 1 373.54 328.84 25.92 o 7 7 1 0.56 6.39 19.84 o 9 7 1 237.10 218.33 37.87 o 11 7 1 0.49 -8.87 16.52 o 13 7 1 4.46 -17.83 27.58 o -12 8 1 229.23 323.88 43.62 o -10 8 1 74.69 77.09 26.86 o -8 8 1 232.13 221.87 33.73 o -6 8 1 36.93 55.64 16.69 o -4 8 1 20.91 46.38 14.93 o -2 8 1 1329.99 1249.70 47.37 o 0 8 1 1627.36 1503.01 64.33 o 2 8 1 406.53 433.26 30.37 o 4 8 1 20.49 30.52 14.40 o 6 8 1 111.57 140.90 21.40 o 8 8 1 140.15 147.08 49.09 o 10 8 1 83.41 120.01 40.85 o 12 8 1 10.81 -7.90 22.70 o -9 9 1 16.40 24.08 19.40 o -7 9 1 26.33 28.28 15.42 o -5 9 1 203.70 191.02 25.51 o -3 9 1 3.02 17.99 14.25 o -1 9 1 94.66 108.29 20.77 o 1 9 1 149.69 205.73 24.52 o 3 9 1 4.25 45.56 16.45 o 5 9 1 183.23 176.69 27.21 o 7 9 1 5.11 32.91 23.85 o 9 9 1 0.07 4.09 46.08 o -6 10 1 0.37 75.85 25.41 o -4 10 1 296.93 297.79 39.71 o -2 10 1 14.14 14.81 23.39 o 0 10 1 21.62 67.59 16.38 o 2 10 1 1251.84 1216.90 61.55 o 4 10 1 0.87 18.09 14.76 o 6 10 1 7.11 13.65 15.85 o -1 11 1 78.45 120.53 16.87 o 1 11 1 342.27 339.72 28.45 o -18 0 2 25.85 19.84 37.67 o -14 0 2 0.15 11.10 23.88 o -12 0 2 42.49 19.51 20.85 o -10 0 2 60.38 43.39 21.19 o -8 0 2 2.13 10.52 7.17 o -6 0 2 512.41 474.91 20.45 o -4 0 2 2596.32 2412.89 49.77 o -2 0 2 2790.32 2638.54 64.78 o 2 0 2 5178.33 4805.68 126.62 o 6 0 2 1788.19 1686.94 47.31 o 8 0 2 34.20 57.79 16.00 o 10 0 2 752.43 710.94 55.16 o 12 0 2 433.67 444.60 55.83 o 14 0 2 0.58 28.25 26.91 o 16 0 2 750.98 669.91 65.25 o -17 1 2 209.62 234.94 42.55 o -15 1 2 1538.16 1495.25 68.00 o -13 1 2 246.11 257.65 23.89 o -11 1 2 88.93 72.20 18.34 o -9 1 2 643.80 700.57 25.40 o -7 1 2 8068.01 8136.03 118.38 o -5 1 2 2577.37 2974.56 50.32 o 1 1 2 69.33 56.06 3.97 o 5 1 2 13729.24 14142.31 232.80 o 7 1 2 848.45 786.14 23.09 o 9 1 2 1727.58 1767.54 55.96 o 11 1 2 796.70 796.64 44.49 o 13 1 2 525.13 530.55 38.02 o 15 1 2 303.77 322.05 90.47 o 17 1 2 6.86 30.18 76.68 o -16 2 2 191.89 197.35 28.15 o -14 2 2 1553.29 1448.52 52.06 o -12 2 2 30.64 29.29 12.54 o -10 2 2 302.37 322.70 35.95 o -8 2 2 375.98 358.47 14.08 o -6 2 2 75.74 97.33 7.88 o -4 2 2 2186.16 2148.10 41.92 o -2 2 2 7032.35 7375.25 136.48 o 0 2 2 558.95 659.97 20.81 o 2 2 2 4737.42 4548.02 70.88 o 4 2 2 4653.61 4818.24 77.02 o 6 2 2 7284.21 7280.86 115.44 o 8 2 2 2569.52 2799.65 59.09 o 10 2 2 3397.38 3626.66 172.17 o 12 2 2 0.03 -7.67 14.17 o 14 2 2 227.44 259.93 73.83 o 16 2 2 293.05 390.23 62.22 o -17 3 2 205.52 203.45 51.12 o -15 3 2 615.07 628.08 34.79 o -13 3 2 17.56 25.40 12.84 o -11 3 2 0.48 15.62 10.44 o -9 3 2 383.92 360.17 15.28 o -7 3 2 16.11 24.96 7.49 o -5 3 2 327.02 431.35 16.03 o -3 3 2 10.42 5.71 4.85 o -1 3 2 1966.29 1885.12 64.32 o 1 3 2 167.64 184.90 9.42 o 3 3 2 11069.62 11712.57 176.60 o 5 3 2 1777.47 1851.20 35.99 o 7 3 2 1.29 1.64 5.91 o 9 3 2 1693.52 1960.11 51.23 o 11 3 2 2982.82 2894.28 100.42 o 13 3 2 3097.13 3145.58 110.51 o 15 3 2 408.75 379.74 38.64 o 17 3 2 40.95 40.70 37.33 o -16 4 2 196.95 123.10 47.09 o -14 4 2 137.96 115.70 38.68 o -12 4 2 4287.27 3979.35 145.66 o -10 4 2 3539.85 3570.70 98.08 o -8 4 2 21.88 41.31 12.16 o -6 4 2 53.03 55.82 9.10 o -4 4 2 80.23 185.90 12.44 o -2 4 2 1234.12 1447.73 43.14 o 0 4 2 3239.01 3370.35 81.17 o 2 4 2 137.30 159.25 12.08 o 4 4 2 1486.93 1726.97 37.15 o 6 4 2 47.10 24.20 6.47 o 8 4 2 35.83 54.74 10.02 o 10 4 2 1211.60 1283.08 45.52 o 12 4 2 134.50 138.06 27.58 o 14 4 2 148.53 201.76 23.37 o 16 4 2 33.62 107.29 42.38 o -13 5 2 1.45 -17.11 17.11 o -11 5 2 2.73 19.11 21.02 o -9 5 2 316.21 398.98 27.61 o -7 5 2 6674.00 6666.09 158.48 o -5 5 2 5028.20 5105.89 106.54 o -3 5 2 3455.10 3266.71 64.97 o -1 5 2 3430.64 3671.65 78.32 o 1 5 2 13.98 4.54 7.90 o 3 5 2 1773.32 1795.59 45.01 o 5 5 2 315.50 288.92 27.75 o 7 5 2 2986.31 2909.07 81.06 o 9 5 2 1164.59 1127.96 94.83 o 11 5 2 1195.45 1175.43 62.44 o 13 5 2 166.96 221.27 53.14 o 15 5 2 382.08 445.61 74.33 o -14 6 2 7.69 9.08 33.30 o -12 6 2 601.14 609.65 52.22 o -10 6 2 202.11 183.86 33.27 o -8 6 2 780.48 769.08 41.79 o -6 6 2 454.17 417.30 26.51 o -4 6 2 8792.48 8183.37 163.00 o -2 6 2 2185.27 2031.93 52.47 o 0 6 2 86.03 85.28 15.39 o 2 6 2 107.62 116.96 13.61 o 4 6 2 96.09 124.62 14.03 o 6 6 2 363.22 331.46 26.79 o 8 6 2 493.23 558.12 41.23 o 10 6 2 347.19 345.15 40.35 o 12 6 2 0.06 36.66 37.00 o 14 6 2 88.57 155.72 49.10 o -13 7 2 147.21 135.58 29.41 o -11 7 2 118.77 102.90 28.49 o -9 7 2 68.21 63.41 23.99 o -7 7 2 2.64 25.49 16.64 o -5 7 2 839.14 845.20 38.05 o -3 7 2 403.70 404.07 22.04 o -1 7 2 860.11 922.95 48.71 o 1 7 2 3318.30 3243.87 86.92 o 3 7 2 2.82 -9.63 9.63 o 5 7 2 919.57 880.05 38.07 o 7 7 2 829.10 726.41 61.89 o 9 7 2 194.92 262.24 35.48 o 11 7 2 1.33 -10.49 17.76 o 13 7 2 20.18 32.29 37.33 o -12 8 2 284.79 288.35 58.69 o -10 8 2 0.22 31.12 20.47 o -8 8 2 618.30 655.63 47.98 o -6 8 2 47.10 57.47 16.64 o -4 8 2 21.70 22.11 21.70 o -2 8 2 478.35 465.77 36.23 o 0 8 2 608.37 650.13 40.43 o 2 8 2 39.38 63.13 16.01 o 4 8 2 476.48 472.87 29.63 o 6 8 2 51.94 61.51 25.36 o 8 8 2 50.04 65.51 25.28 o 10 8 2 530.41 518.13 51.13 o 12 8 2 77.20 47.46 23.02 o -9 9 2 114.13 152.29 29.57 o -7 9 2 110.36 128.25 23.32 o -5 9 2 40.73 95.87 22.68 o -3 9 2 31.69 71.03 16.53 o -1 9 2 19.99 47.37 21.66 o 1 9 2 1.79 -7.56 11.83 o 3 9 2 145.38 146.38 20.82 o 5 9 2 8.04 30.41 16.69 o 7 9 2 210.32 247.83 44.79 o 9 9 2 181.32 199.33 34.28 o -6 10 2 204.40 139.58 39.01 o -4 10 2 0.00 -2.48 12.61 o -2 10 2 0.08 -8.62 51.63 o 0 10 2 122.97 133.19 19.05 o 2 10 2 329.37 390.24 34.50 o 4 10 2 8.06 7.51 20.03 o 6 10 2 7.49 32.32 16.44 o -1 11 2 157.62 234.67 34.07 o 1 11 2 136.59 183.94 21.58 o -17 1 3 880.04 772.16 67.27 o -15 1 3 280.34 331.93 46.08 o -13 1 3 180.40 227.43 22.60 o -11 1 3 462.08 524.03 33.25 o -9 1 3 734.00 749.45 30.32 o -7 1 3 862.29 1062.62 22.64 o -5 1 3 1143.82 1038.18 18.82 o -3 1 3 7453.94 7324.95 111.00 o -1 1 3 466.71 403.77 13.54 o 5 1 3 9.59 29.04 6.72 o 7 1 3 2419.80 2643.15 54.23 o 9 1 3 330.17 360.78 26.11 o 11 1 3 1.65 14.78 14.79 o 13 1 3 44.07 19.25 18.48 o 15 1 3 1.93 -16.81 16.81 o 17 1 3 0.79 25.58 22.94 o -16 2 3 418.56 425.59 35.68 o -14 2 3 290.40 397.28 37.33 o -12 2 3 13.22 27.63 11.30 o -10 2 3 482.44 519.06 19.34 o -8 2 3 48.40 61.29 6.74 o -6 2 3 2805.00 2870.43 46.67 o -4 2 3 4497.04 4556.43 73.54 o -2 2 3 14.16 0.82 7.20 o 0 2 3 9275.57 8403.55 161.48 o 2 2 3 26.38 25.39 4.78 o 4 2 3 1503.49 1412.34 27.96 o 6 2 3 4004.53 4307.18 72.56 o 8 2 3 2660.73 2645.10 56.08 o 10 2 3 336.63 426.68 47.42 o 12 2 3 82.53 51.48 20.21 o 14 2 3 63.70 101.97 24.57 o 16 2 3 521.33 442.05 45.97 o -17 3 3 273.14 262.98 57.51 o -15 3 3 33.42 79.71 39.69 o -13 3 3 7.21 11.74 10.79 o -11 3 3 2.20 10.15 5.58 o -9 3 3 1.04 52.68 12.37 o -7 3 3 1369.45 1334.51 35.85 o -5 3 3 786.62 792.54 20.34 o -3 3 3 2367.64 2363.61 46.15 o -1 3 3 2830.50 2813.31 58.02 o 1 3 3 5853.40 5797.12 98.50 o 3 3 3 535.37 480.77 13.73 o 5 3 3 2724.43 2758.54 49.62 o 7 3 3 266.54 379.80 16.70 o 9 3 3 13188.38 12909.29 349.82 o 11 3 3 1616.89 1595.74 103.59 o 13 3 3 210.60 274.89 33.52 o 15 3 3 224.78 195.55 30.12 o 17 3 3 374.62 262.31 53.14 o -16 4 3 121.17 142.27 50.45 o -14 4 3 392.62 460.07 69.62 o -12 4 3 17.73 27.20 21.69 o -10 4 3 946.06 937.73 40.33 o -8 4 3 1971.05 1995.33 60.09 o -6 4 3 4469.58 3969.44 77.09 o -4 4 3 3827.19 4146.46 86.71 o -2 4 3 3643.47 4125.05 84.36 o 0 4 3 461.04 575.80 23.16 o 2 4 3 1421.42 1394.54 30.84 o 4 4 3 770.75 741.99 21.24 o 6 4 3 80.34 94.14 9.17 o 8 4 3 2453.50 2443.84 59.74 o 10 4 3 1036.89 1028.75 50.79 o 12 4 3 6.46 32.85 17.77 o 14 4 3 131.70 147.50 25.01 o 16 4 3 706.99 885.13 86.10 o -15 5 3 0.45 74.33 45.74 o -13 5 3 3.33 -7.57 17.43 o -11 5 3 66.93 42.71 30.94 o -9 5 3 2830.05 2796.37 106.53 o -7 5 3 2625.00 2558.97 72.59 o -5 5 3 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