#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:51:55 +0300 (Fri, 07 Oct 2016) $ #$Revision: 186990 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020602.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_2020602 _cell_angle_alpha 90.000 _cell_angle_beta 117.111 _cell_angle_gamma 90.000 _cell_length_a 19.5466 _cell_length_b 8.3912 _cell_length_c 17.1525 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file yp3117comp2sup3.hkl _cod_data_source_block comp2 _shelx_title ' SIR2014 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.39 _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 2 0 0 38275.19 38993.13 923.90 o 4 0 0 18004.77 17319.92 371.27 o 6 0 0 1968.03 1710.53 40.44 o 8 0 0 190.97 183.49 10.88 o 10 0 0 57.63 103.25 26.97 o 12 0 0 111.48 89.21 15.85 o 14 0 0 3.66 -1.39 25.69 o 16 0 0 276.69 227.38 35.72 o 18 0 0 79.43 76.50 36.15 o 20 0 0 74.39 158.87 35.66 o 1 1 0 82.64 80.67 2.54 o 3 1 0 7072.76 6920.57 101.40 o 5 1 0 4870.01 4983.08 84.87 o 7 1 0 2805.58 2599.79 45.17 o 9 1 0 20.07 30.23 11.67 o 11 1 0 52.15 55.74 20.91 o 13 1 0 370.70 360.59 22.28 o 15 1 0 5.41 28.88 17.40 o 17 1 0 15.02 3.52 22.43 o 19 1 0 29.43 41.63 23.84 o 0 2 0 4400.27 4322.40 78.50 o 2 2 0 6398.64 6477.29 89.71 o 4 2 0 552.28 493.18 10.15 o 6 2 0 13585.17 13429.88 248.91 o 8 2 0 847.70 855.85 21.96 o 10 2 0 478.66 457.16 24.47 o 12 2 0 12.38 14.85 12.39 o 14 2 0 1116.89 1110.49 38.97 o 16 2 0 652.44 663.96 38.95 o 18 2 0 137.77 146.93 27.75 o 20 2 0 5.04 8.21 25.57 o 1 3 0 14033.94 13531.94 197.84 o 3 3 0 44.97 23.57 5.40 o 5 3 0 2228.33 2190.54 37.60 o 7 3 0 22.01 37.48 10.98 o 9 3 0 183.75 227.50 17.51 o 11 3 0 69.99 101.71 16.07 o 13 3 0 621.33 505.35 38.97 o 15 3 0 3.95 -17.59 17.67 o 17 3 0 27.57 -8.35 19.22 o 19 3 0 18.12 45.18 26.09 o 0 4 0 301.04 290.16 19.44 o 2 4 0 676.39 704.26 19.48 o 4 4 0 1163.83 1160.11 30.58 o 6 4 0 586.48 550.76 20.72 o 8 4 0 31.80 45.87 12.97 o 10 4 0 1.52 -0.77 12.54 o 12 4 0 1.39 11.88 17.49 o 14 4 0 66.89 56.14 36.40 o 16 4 0 55.87 61.43 27.34 o 18 4 0 2.63 -13.90 16.47 o 1 5 0 1491.02 1442.29 72.26 o 3 5 0 781.01 737.17 28.70 o 5 5 0 221.79 250.67 13.64 o 7 5 0 6.72 -10.21 12.15 o 9 5 0 33.99 68.11 16.05 o 11 5 0 69.89 49.52 16.86 o 13 5 0 2.48 32.43 17.75 o 15 5 0 132.42 188.20 21.42 o 17 5 0 95.50 69.07 25.22 o 0 6 0 1827.13 1630.23 90.10 o 2 6 0 43.84 77.81 20.12 o 4 6 0 1061.06 1063.21 44.61 o 6 6 0 423.31 460.76 22.74 o 8 6 0 580.95 568.49 27.69 o 10 6 0 1434.94 1537.89 50.30 o 12 6 0 706.42 765.23 47.14 o 14 6 0 247.91 238.03 17.51 o 16 6 0 37.37 25.94 21.63 o 1 7 0 22.46 38.03 21.38 o 3 7 0 4.35 10.98 23.08 o 5 7 0 0.59 7.47 21.31 o 7 7 0 9.58 20.39 18.72 o 9 7 0 6.60 3.55 20.54 o 11 7 0 35.30 3.72 18.80 o 13 7 0 6.00 28.00 18.39 o 0 8 0 326.86 353.30 48.02 o 2 8 0 1078.82 1078.62 43.69 o 4 8 0 1277.15 1223.50 55.28 o 6 8 0 46.68 41.29 27.07 o 8 8 0 2.02 28.82 18.88 o 10 8 0 51.52 82.20 19.61 o 12 8 0 30.19 48.66 15.94 o 1 9 0 94.97 79.69 19.34 o 3 9 0 7.35 5.38 17.36 o 5 9 0 68.83 54.58 17.22 o 7 9 0 242.12 247.67 20.81 o 9 9 0 225.58 185.46 28.02 o -21 1 1 15.68 3.53 14.18 o -19 1 1 0.31 -21.27 24.32 o -17 1 1 0.39 -20.64 20.64 o -15 1 1 3.01 10.92 17.50 o -13 1 1 962.10 985.69 30.86 o -11 1 1 2716.71 2506.24 61.47 o -9 1 1 4101.78 3747.48 72.46 o -7 1 1 521.33 444.16 11.76 o -5 1 1 444.14 497.65 8.94 o -3 1 1 4190.55 4272.54 61.66 o -1 1 1 33.31 23.66 1.83 o 1 1 1 103.19 102.71 2.90 o 3 1 1 6066.83 6055.43 94.65 o 5 1 1 2622.72 2241.08 41.76 o 7 1 1 901.01 875.01 18.29 o 9 1 1 3632.80 3410.36 77.14 o 11 1 1 1743.41 1649.56 48.89 o 13 1 1 62.48 70.29 20.65 o 15 1 1 3.71 6.74 20.60 o 17 1 1 4.60 -11.81 34.20 o 19 1 1 13.79 0.55 141.82 o -20 2 1 39.50 40.30 19.68 o -18 2 1 70.46 90.65 20.74 o -16 2 1 82.58 79.73 20.58 o -14 2 1 404.79 442.37 26.14 o -12 2 1 92.03 149.11 12.93 o -10 2 1 155.34 145.51 21.16 o -8 2 1 431.20 480.99 15.00 o -6 2 1 1145.30 1277.29 21.67 o -4 2 1 10477.57 10203.00 152.84 o -2 2 1 130.24 120.71 5.41 o 0 2 1 1104.52 970.05 15.17 o 2 2 1 1891.05 1731.61 24.90 o 4 2 1 11998.48 11346.36 197.36 o 6 2 1 10086.18 10378.90 192.73 o 8 2 1 3316.08 3284.42 76.07 o 10 2 1 351.83 355.61 31.52 o 12 2 1 6.44 12.04 13.11 o 14 2 1 104.28 94.23 19.21 o 16 2 1 0.28 -24.10 24.10 o 18 2 1 1.36 -21.36 21.36 o -19 3 1 8.62 -5.92 13.26 o -17 3 1 58.15 45.61 18.98 o -15 3 1 342.27 249.65 20.67 o -13 3 1 18.81 48.96 20.68 o -11 3 1 198.83 235.69 33.31 o -9 3 1 285.23 242.25 15.81 o -7 3 1 26.58 49.13 7.68 o -5 3 1 3991.29 4150.53 69.77 o -3 3 1 3583.58 3635.82 53.23 o -1 3 1 1403.11 1407.43 21.55 o 1 3 1 294.43 315.51 8.66 o 3 3 1 2544.24 2682.43 40.96 o 5 3 1 19237.65 19542.25 330.24 o 7 3 1 87.79 84.64 10.01 o 9 3 1 768.99 799.16 24.37 o 11 3 1 127.96 144.17 15.61 o 13 3 1 598.26 595.13 28.58 o 15 3 1 605.66 619.54 32.74 o 17 3 1 0.02 -15.45 25.37 o 19 3 1 4.11 53.39 25.88 o -18 4 1 12.86 12.65 15.46 o -16 4 1 61.49 15.22 19.81 o -14 4 1 283.25 336.56 25.30 o -12 4 1 1503.88 1522.23 45.77 o -10 4 1 4730.15 4907.12 98.21 o -8 4 1 4499.49 4501.62 82.53 o -6 4 1 449.40 528.07 18.31 o -4 4 1 952.57 861.60 21.00 o -2 4 1 1806.41 1731.15 32.15 o 0 4 1 3355.00 3445.40 59.06 o 2 4 1 158.78 160.62 10.37 o 4 4 1 876.89 796.63 24.41 o 6 4 1 10.97 20.87 16.36 o 8 4 1 111.69 134.72 12.97 o 10 4 1 2566.37 2792.26 62.76 o 12 4 1 553.91 584.75 29.83 o 14 4 1 48.79 47.88 20.30 o 16 4 1 18.38 23.53 22.59 o 18 4 1 36.70 42.40 15.76 o -17 5 1 22.14 23.36 26.22 o -15 5 1 67.99 85.19 16.98 o -13 5 1 179.31 159.35 18.77 o -11 5 1 464.39 523.24 23.37 o -9 5 1 28.94 60.45 12.47 o -7 5 1 15.77 30.40 11.16 o -5 5 1 780.08 765.79 28.08 o -3 5 1 4761.80 4740.54 150.12 o -1 5 1 1597.57 1450.56 63.45 o 1 5 1 423.12 500.04 25.04 o 3 5 1 713.13 684.00 24.26 o 5 5 1 139.77 194.65 20.17 o 7 5 1 464.19 562.40 21.18 o 9 5 1 303.40 324.12 19.04 o 11 5 1 334.86 388.81 25.84 o 13 5 1 364.29 366.95 22.99 o 15 5 1 16.15 -0.65 15.01 o 17 5 1 7.58 5.27 27.02 o -16 6 1 4.79 5.80 20.28 o -14 6 1 0.21 34.63 19.14 o -12 6 1 145.00 128.41 15.58 o -10 6 1 1.58 7.02 22.66 o -8 6 1 1507.39 1457.90 41.16 o -6 6 1 1516.06 1481.12 57.71 o -4 6 1 93.57 88.78 22.49 o -2 6 1 192.90 181.27 20.99 o 0 6 1 6.79 54.38 22.53 o 2 6 1 208.81 220.07 21.19 o 4 6 1 2110.32 2132.08 49.12 o 6 6 1 876.81 817.03 32.37 o 8 6 1 40.07 32.04 18.01 o 10 6 1 29.95 41.25 18.69 o 12 6 1 12.48 -1.78 15.44 o 14 6 1 31.76 43.16 14.88 o 16 6 1 0.20 24.39 22.94 o -15 7 1 4.55 33.85 19.84 o -13 7 1 0.84 -2.80 22.47 o -11 7 1 1.60 3.67 24.22 o -9 7 1 548.64 591.57 51.24 o -7 7 1 278.61 270.65 23.94 o -5 7 1 82.17 44.96 22.15 o -3 7 1 537.24 556.94 31.33 o -1 7 1 516.02 487.85 29.41 o 1 7 1 645.57 644.13 33.55 o 3 7 1 1921.91 1916.01 59.15 o 5 7 1 466.91 545.76 35.21 o 7 7 1 325.63 314.07 26.94 o 9 7 1 45.81 23.46 29.05 o 11 7 1 38.04 55.11 29.17 o 13 7 1 53.80 66.28 17.69 o -12 8 1 100.71 132.14 16.76 o -10 8 1 4.95 23.20 17.16 o -8 8 1 311.92 272.55 22.30 o -6 8 1 373.73 290.61 38.77 o -4 8 1 351.49 281.48 37.55 o -2 8 1 396.10 343.18 26.44 o 0 8 1 44.98 56.99 21.13 o 2 8 1 43.04 21.93 27.42 o 4 8 1 181.08 183.21 26.49 o 6 8 1 0.75 4.02 22.34 o 8 8 1 113.59 127.75 20.08 o 10 8 1 6.83 3.27 22.15 o -9 9 1 68.15 42.08 27.94 o -7 9 1 27.92 41.11 17.21 o -5 9 1 16.38 11.38 16.97 o -3 9 1 14.08 3.27 17.09 o -1 9 1 13.34 5.81 20.05 o 1 9 1 71.27 44.31 18.87 o 3 9 1 26.30 22.85 18.67 o 5 9 1 16.70 12.50 17.28 o 7 9 1 128.21 109.79 23.45 o -20 0 2 0.61 -15.46 24.05 o -18 0 2 182.56 116.46 47.51 o -16 0 2 271.34 280.85 34.71 o -14 0 2 58.80 58.13 28.80 o -12 0 2 71.59 124.98 28.01 o -10 0 2 82.75 50.90 27.22 o -8 0 2 721.91 740.71 25.74 o -6 0 2 99.55 86.79 5.92 o -4 0 2 28846.41 26888.39 493.88 o -2 0 2 23734.47 22815.21 417.54 o 0 0 2 41261.98 38872.70 976.38 o 2 0 2 7836.54 7976.10 406.90 o 4 0 2 6976.86 7047.20 399.82 o 6 0 2 2069.02 2060.66 55.01 o 8 0 2 60.57 71.39 7.06 o 10 0 2 159.81 114.07 47.59 o 12 0 2 3.85 -1.82 14.66 o 14 0 2 83.21 81.46 26.22 o 16 0 2 126.55 155.32 52.24 o 18 0 2 32.61 114.98 82.88 o -21 1 2 28.43 38.00 17.76 o -19 1 2 89.22 52.47 23.80 o -17 1 2 54.74 51.12 18.25 o -15 1 2 240.68 251.59 25.93 o -13 1 2 717.83 694.66 23.90 o -11 1 2 17.76 19.61 10.61 o -9 1 2 75.49 48.49 9.55 o -7 1 2 4871.38 4982.22 70.24 o -5 1 2 36231.15 34915.11 542.22 o -3 1 2 33556.15 32199.84 425.05 o -1 1 2 2227.55 1895.46 26.76 o 1 1 2 23063.54 22252.91 363.12 o 3 1 2 10868.79 10299.46 196.24 o 5 1 2 7.99 7.33 2.41 o 7 1 2 476.32 469.29 11.82 o 9 1 2 14.91 32.40 12.29 o 11 1 2 494.23 489.05 19.28 o 13 1 2 35.40 29.23 23.78 o 15 1 2 397.92 387.51 30.09 o 17 1 2 202.45 153.18 27.46 o 19 1 2 12.91 -40.09 40.09 o -20 2 2 0.06 19.91 13.82 o -18 2 2 356.38 298.23 25.30 o -16 2 2 224.72 251.48 22.93 o -14 2 2 48.14 41.14 23.47 o -12 2 2 1.34 14.58 16.59 o -10 2 2 1075.67 1023.23 37.94 o -8 2 2 645.10 734.40 16.65 o -6 2 2 262.92 305.34 8.38 o -4 2 2 16440.97 16276.87 223.63 o -2 2 2 5652.71 4984.91 75.35 o 0 2 2 353.13 371.65 8.67 o 2 2 2 3499.78 3566.94 49.77 o 4 2 2 657.07 599.09 12.24 o 6 2 2 786.62 707.92 18.07 o 8 2 2 229.97 251.35 12.86 o 10 2 2 360.30 303.79 17.87 o 12 2 2 927.81 951.82 50.95 o 14 2 2 516.24 543.55 31.15 o 16 2 2 24.76 42.72 30.14 o 18 2 2 18.68 -25.19 50.77 o -19 3 2 35.98 -13.45 15.62 o -17 3 2 17.21 -2.22 16.09 o -15 3 2 7.86 11.92 16.66 o -13 3 2 8.47 -15.53 15.53 o -11 3 2 40.43 23.62 18.85 o -9 3 2 2132.81 1991.76 46.41 o -7 3 2 64.82 80.05 8.86 o -5 3 2 1153.35 1152.93 22.41 o -3 3 2 4233.21 4003.58 58.53 o -1 3 2 822.14 739.23 13.83 o 1 3 2 6253.38 6173.08 87.97 o 3 3 2 3709.16 3793.87 56.36 o 5 3 2 138.52 106.12 9.09 o 7 3 2 431.45 457.62 26.41 o 9 3 2 161.84 184.35 13.08 o 11 3 2 247.42 280.78 23.02 o 13 3 2 126.91 121.52 20.11 o 15 3 2 104.27 129.88 29.06 o 17 3 2 9.23 2.59 25.90 o -18 4 2 37.90 32.57 12.94 o -16 4 2 53.84 -2.38 16.57 o -14 4 2 371.43 338.46 26.23 o -12 4 2 94.74 82.82 16.27 o -10 4 2 2.88 4.33 12.36 o -8 4 2 1319.03 1413.23 30.72 o -6 4 2 800.64 771.95 28.15 o -4 4 2 0.46 -5.08 10.90 o -2 4 2 322.83 335.91 12.26 o 0 4 2 70.05 80.83 8.38 o 2 4 2 2686.29 2905.44 57.33 o 4 4 2 85.65 108.01 17.07 o 6 4 2 173.52 204.31 14.64 o 8 4 2 870.15 796.36 26.69 o 10 4 2 214.55 159.45 16.83 o 12 4 2 523.40 548.97 33.25 o 14 4 2 181.92 79.76 121.53 o 16 4 2 37.34 50.04 19.87 o -17 5 2 193.54 184.22 24.47 o -15 5 2 51.58 83.69 22.05 o -13 5 2 16.58 19.90 15.97 o -11 5 2 131.20 106.45 14.14 o -9 5 2 13.11 7.81 11.76 o -7 5 2 736.49 778.60 22.95 o -5 5 2 42.47 73.92 17.94 o -3 5 2 338.51 358.02 30.07 o -1 5 2 2092.25 2089.17 91.11 o 1 5 2 4108.90 4082.43 84.50 o 3 5 2 649.97 688.08 20.67 o 5 5 2 340.31 388.68 16.07 o 7 5 2 255.70 291.38 21.65 o 9 5 2 622.11 719.64 29.16 o 11 5 2 121.52 145.74 22.56 o 13 5 2 29.61 20.63 19.05 o 15 5 2 0.74 2.36 15.53 o -16 6 2 40.21 39.45 29.73 o -14 6 2 267.55 255.05 22.78 o -12 6 2 150.95 132.43 24.94 o -10 6 2 882.14 875.10 38.28 o -8 6 2 768.24 673.68 32.38 o -6 6 2 234.49 266.52 22.12 o -4 6 2 990.01 972.40 43.02 o -2 6 2 29.78 34.31 20.53 o 0 6 2 28.99 35.09 17.90 o 2 6 2 563.29 611.82 26.99 o 4 6 2 453.10 494.36 19.76 o 6 6 2 119.70 126.21 15.79 o 8 6 2 932.58 1015.92 29.78 o 10 6 2 833.29 987.34 45.61 o 12 6 2 59.84 55.63 17.21 o 14 6 2 105.83 116.11 15.08 o -15 7 2 9.96 7.11 15.76 o -13 7 2 2.99 16.55 19.95 o -11 7 2 33.98 83.28 34.42 o -9 7 2 74.83 112.06 21.78 o -7 7 2 920.64 983.98 38.77 o -5 7 2 459.80 469.90 36.81 o -3 7 2 2.36 -12.12 21.57 o -1 7 2 58.58 34.83 21.59 o 1 7 2 0.01 1.88 19.62 o 3 7 2 740.64 791.35 36.57 o 5 7 2 479.54 542.80 32.35 o 7 7 2 123.55 116.73 21.58 o 9 7 2 37.01 26.75 28.92 o 11 7 2 0.75 12.47 21.88 o 13 7 2 76.78 71.47 21.45 o -12 8 2 96.89 83.27 20.68 o -10 8 2 40.41 40.00 17.74 o -8 8 2 5.62 14.83 19.34 o -6 8 2 14.96 7.20 22.95 o -4 8 2 304.02 297.51 24.98 o -2 8 2 430.23 417.92 28.70 o 0 8 2 1099.31 1122.25 43.15 o 2 8 2 1371.40 1362.60 76.46 o 4 8 2 385.50 323.35 24.90 o 6 8 2 76.52 54.79 17.46 o 8 8 2 161.62 169.59 32.83 o 10 8 2 93.80 78.57 19.52 o -9 9 2 167.47 139.29 17.50 o -7 9 2 42.11 48.19 18.77 o -5 9 2 34.63 21.95 17.33 o -3 9 2 2.34 20.57 18.32 o -1 9 2 58.20 72.76 22.33 o 1 9 2 10.14 21.07 19.99 o 3 9 2 109.75 70.11 25.11 o 5 9 2 55.82 59.35 17.42 o 7 9 2 97.62 77.04 19.84 o -21 1 3 21.28 39.33 14.53 o -19 1 3 0.79 -0.30 22.97 o -17 1 3 2.84 -17.57 17.57 o -15 1 3 11.64 33.89 17.11 o -13 1 3 1702.08 1816.65 44.06 o -11 1 3 357.15 360.53 17.24 o -9 1 3 125.27 166.89 8.61 o -7 1 3 7133.52 7213.39 104.80 o -5 1 3 11561.29 11268.99 152.59 o -3 1 3 27807.85 26000.12 337.39 o -1 1 3 1265.17 1393.42 19.84 o 1 1 3 54940.32 52158.47 925.51 o 3 1 3 443.24 398.80 9.03 o 5 1 3 1486.68 1311.86 24.01 o 7 1 3 1847.14 1859.03 35.84 o 9 1 3 208.82 234.97 17.79 o 11 1 3 44.13 56.26 15.83 o 13 1 3 1.13 14.36 34.98 o 15 1 3 5.61 27.45 27.51 o 17 1 3 8.65 -47.43 91.34 o -20 2 3 179.10 202.03 20.44 o -18 2 3 402.23 361.34 26.70 o -16 2 3 14.15 -13.74 18.95 o -14 2 3 176.91 236.48 18.10 o -12 2 3 726.37 723.64 23.83 o -10 2 3 410.88 457.15 23.39 o -8 2 3 854.37 850.14 20.55 o -6 2 3 664.32 637.62 13.58 o -4 2 3 7.90 19.00 4.06 o -2 2 3 4356.45 4527.97 62.31 o 0 2 3 13294.17 13044.93 190.48 o 2 2 3 5463.25 5409.54 100.71 o 4 2 3 7664.07 7968.30 159.88 o 6 2 3 16022.27 15311.24 283.60 o 8 2 3 1937.30 1810.52 49.20 o 10 2 3 1.74 -2.12 11.96 o 12 2 3 54.74 29.38 24.03 o 14 2 3 37.79 32.07 24.65 o 16 2 3 29.42 50.77 30.27 o 18 2 3 4.77 11.96 49.78 o -21 3 3 0.52 31.61 17.54 o -19 3 3 34.94 35.17 13.88 o -17 3 3 10.43 -14.27 17.28 o -15 3 3 179.49 225.28 26.29 o -13 3 3 885.39 950.88 31.39 o -11 3 3 170.36 183.07 18.58 o -9 3 3 369.82 355.76 20.41 o -7 3 3 513.95 531.35 17.78 o -5 3 3 158.51 184.66 7.48 o -3 3 3 136.41 161.22 6.35 o -1 3 3 1425.64 1720.78 28.03 o 1 3 3 6.59 12.56 5.29 o 3 3 3 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