#------------------------------------------------------------------------------ #$Date: 2021-05-12 08:00:08 +0300 (Wed, 12 May 2021) $ #$Revision: 265130 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/25/1562505.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_1562505 _cell_angle_alpha 90.000 _cell_angle_beta 112.030 _cell_angle_gamma 90.000 _cell_length_a 11.4373 _cell_length_b 9.2045 _cell_length_c 13.9862 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7946 _cod_data_source_file zl4043Isup2.hkl _cod_data_source_block I _shelx_title ' e0646_kapsisin_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2677.78 2276.92 6.18 o 4 0 0 350.63 337.51 3.54 o 6 0 0 2122.79 2086.05 11.47 o 8 0 0 1121.00 1151.04 6.33 o 10 0 0 92.01 89.18 2.63 o 12 0 0 39.69 44.46 1.49 o 1 1 0 7374.26 6195.99 6.63 o 3 1 0 909.84 815.03 8.13 o 4 1 0 200.99 234.55 2.09 o 5 1 0 1.50 1.57 0.29 o 6 1 0 40.22 38.49 1.12 o 7 1 0 70.20 84.17 1.81 o 8 1 0 4.31 7.36 0.34 o 9 1 0 102.46 101.42 1.61 o 10 1 0 7.15 7.60 0.57 o 11 1 0 0.01 0.29 0.20 o 12 1 0 19.98 22.91 0.75 o 13 1 0 2.59 2.94 0.33 o 0 2 0 1730.35 1594.45 5.32 o 1 2 0 783.02 762.47 9.85 o 2 2 0 571.77 593.78 4.97 o 3 2 0 423.80 439.19 2.42 o 4 2 0 138.49 131.69 1.96 o 5 2 0 646.13 667.83 16.51 o 6 2 0 2.49 0.95 0.23 o 7 2 0 19.95 19.57 0.89 o 8 2 0 1.09 1.70 0.21 o 9 2 0 141.38 136.75 2.98 o 10 2 0 1.37 1.27 0.30 o 11 2 0 84.92 81.46 1.61 o 12 2 0 16.26 16.16 0.71 o 13 2 0 0.83 0.33 0.30 o 1 3 0 2551.83 2473.32 5.81 o 2 3 0 3.45 8.87 0.64 o 3 3 0 371.61 358.99 7.64 o 4 3 0 248.96 283.99 1.98 o 5 3 0 555.46 604.35 11.27 o 6 3 0 0.22 0.67 0.21 o 7 3 0 16.30 14.97 0.68 o 8 3 0 0.09 0.70 0.22 o 9 3 0 95.57 77.75 2.19 o 10 3 0 5.52 5.84 0.43 o 11 3 0 19.20 20.24 0.92 o 12 3 0 139.27 142.09 2.21 o 0 4 0 2686.94 2501.91 9.64 o 1 4 0 352.95 371.27 2.18 o 2 4 0 317.83 413.40 2.40 o 3 4 0 480.84 563.93 6.33 o 4 4 0 1333.09 1474.54 5.97 o 5 4 0 507.14 565.98 4.27 o 6 4 0 736.22 865.15 5.43 o 7 4 0 7.75 6.71 0.52 o 8 4 0 3.61 5.09 0.53 o 9 4 0 72.48 75.64 1.92 o 10 4 0 32.41 33.71 1.21 o 11 4 0 4.16 5.50 0.44 o 12 4 0 121.13 132.87 2.26 o 1 5 0 189.44 234.68 4.35 o 2 5 0 1372.88 1447.73 5.63 o 3 5 0 21.67 33.98 0.81 o 4 5 0 46.84 46.67 2.29 o 5 5 0 0.93 4.18 0.39 o 6 5 0 24.44 34.35 0.92 o 7 5 0 0.99 1.13 0.26 o 8 5 0 76.10 75.72 1.87 o 9 5 0 43.45 42.66 1.22 o 10 5 0 12.42 14.19 0.81 o 11 5 0 4.07 5.48 0.44 o 0 6 0 552.16 646.46 5.16 o 1 6 0 7.54 9.83 0.42 o 2 6 0 30.74 37.28 0.91 o 3 6 0 128.88 132.98 1.75 o 4 6 0 27.61 26.58 0.70 o 5 6 0 90.12 92.00 1.81 o 6 6 0 68.16 57.01 1.84 o 7 6 0 37.84 35.33 1.22 o 8 6 0 11.71 11.71 0.59 o 9 6 0 69.77 74.37 1.39 o 10 6 0 1.58 1.58 0.29 o 11 6 0 0.54 0.40 0.14 o 1 7 0 278.26 276.32 3.38 o 2 7 0 13.35 10.95 0.41 o 3 7 0 2.59 4.72 0.31 o 4 7 0 8.28 8.99 0.38 o 5 7 0 51.09 57.08 1.50 o 6 7 0 3.81 3.09 0.38 o 7 7 0 136.10 131.17 2.83 o 8 7 0 74.09 66.56 1.37 o 9 7 0 3.15 2.53 0.25 o 10 7 0 0.03 0.02 0.19 o 0 8 0 155.66 168.55 2.51 o 1 8 0 264.04 262.61 5.02 o 2 8 0 180.74 165.07 2.92 o 3 8 0 35.78 37.77 0.96 o 4 8 0 29.37 26.20 0.75 o 5 8 0 40.93 42.15 1.12 o 6 8 0 12.01 8.99 0.51 o 7 8 0 12.13 10.65 0.53 o 8 8 0 2.77 3.35 0.31 o 9 8 0 10.67 9.79 0.47 o 1 9 0 2.17 1.13 0.21 o 2 9 0 85.96 87.02 1.74 o 3 9 0 9.73 9.93 0.55 o 4 9 0 33.20 31.94 0.86 o 5 9 0 68.86 67.75 1.48 o 6 9 0 8.51 7.53 0.37 o 7 9 0 1.80 1.46 0.21 o 8 9 0 27.78 26.38 1.16 o 0 10 0 55.51 54.88 2.63 o 1 10 0 7.47 9.86 0.49 o 2 10 0 1.12 1.83 0.22 o 3 10 0 41.16 42.66 0.97 o 4 10 0 12.41 12.36 0.58 o 5 10 0 71.96 75.56 1.13 o 6 10 0 2.68 3.18 0.28 o 1 11 0 64.05 73.31 1.33 o 2 11 0 19.23 26.89 0.68 o 3 11 0 0.08 0.57 0.14 o 4 11 0 1.51 1.65 0.26 o -13 0 1 92.03 99.89 1.79 o -11 0 1 0.61 0.58 0.32 o -9 0 1 33.42 35.47 1.00 o -7 0 1 872.47 855.29 7.78 o -5 0 1 2424.52 2441.83 10.43 o -3 0 1 7457.01 6495.79 12.47 o 1 0 1 226.01 239.46 1.59 o 3 0 1 2926.32 2711.21 8.82 o 5 0 1 26.65 30.22 1.31 o 7 0 1 2202.27 2206.02 13.64 o 9 0 1 156.83 132.44 3.90 o 11 0 1 18.62 18.37 1.23 o -13 1 1 2.45 2.83 0.27 o -12 1 1 8.28 8.05 0.48 o -11 1 1 138.38 131.94 2.15 o -10 1 1 36.03 31.91 0.92 o -9 1 1 12.74 13.27 0.43 o -8 1 1 0.23 2.42 0.29 o -7 1 1 91.27 75.60 2.39 o -6 1 1 122.13 132.63 2.08 o -5 1 1 246.93 322.88 15.95 o -4 1 1 0.07 0.18 0.13 o -3 1 1 4316.95 3856.68 7.22 o -2 1 1 293.04 335.15 3.90 o -1 1 1 840.98 867.91 3.38 o 0 1 1 742.32 710.40 1.31 o 1 1 1 448.17 465.12 1.45 o 2 1 1 116.09 87.26 1.84 o 3 1 1 505.76 485.40 2.66 o 4 1 1 148.25 133.85 1.67 o 5 1 1 429.74 440.80 3.90 o 6 1 1 174.58 185.66 2.54 o 7 1 1 91.12 78.72 1.84 o 8 1 1 91.43 101.03 1.38 o 9 1 1 116.46 113.13 2.17 o 10 1 1 43.19 42.93 1.51 o 11 1 1 11.13 12.68 0.63 o 12 1 1 0.41 0.77 0.21 o -13 2 1 13.02 15.20 0.72 o -12 2 1 3.82 3.90 0.41 o -11 2 1 2.01 1.47 0.28 o -10 2 1 37.93 32.06 1.01 o -9 2 1 3.45 2.03 0.22 o -8 2 1 124.52 134.16 1.73 o -7 2 1 22.39 31.44 1.06 o -6 2 1 382.79 361.13 3.21 o -5 2 1 1.86 2.51 0.20 o -4 2 1 993.05 974.04 14.18 o -3 2 1 65.31 81.00 0.87 o -2 2 1 711.73 682.43 8.68 o -1 2 1 2222.50 2138.75 21.93 o 0 2 1 620.08 601.92 4.48 o 1 2 1 219.32 202.73 0.97 o 2 2 1 1359.87 1394.13 3.79 o 3 2 1 0.04 1.47 0.14 o 4 2 1 533.63 536.65 3.39 o 5 2 1 54.54 41.92 1.09 o 6 2 1 238.50 247.20 5.54 o 7 2 1 1.81 1.91 1.48 o 8 2 1 3.17 3.62 0.31 o 9 2 1 36.27 35.08 1.17 o 10 2 1 2.40 2.89 0.36 o 11 2 1 0.06 0.03 0.24 o 12 2 1 6.19 5.11 0.34 o -13 3 1 163.21 176.84 2.29 o -12 3 1 37.33 40.13 1.13 o -11 3 1 61.99 57.51 1.60 o -10 3 1 0.96 1.03 0.26 o -9 3 1 28.97 24.80 1.14 o -8 3 1 8.37 7.32 0.78 o -7 3 1 0.21 6.66 5.80 o -6 3 1 74.67 93.49 1.63 o -5 3 1 1135.34 1227.05 3.99 o -4 3 1 214.24 220.02 2.05 o -3 3 1 194.49 191.71 2.49 o -2 3 1 2491.15 2545.98 21.46 o -1 3 1 189.20 199.94 1.14 o 0 3 1 905.54 981.18 4.14 o 1 3 1 682.43 692.59 2.07 o 2 3 1 310.33 325.40 1.62 o 3 3 1 1531.89 1726.99 8.64 o 4 3 1 152.15 144.53 1.84 o 5 3 1 24.76 18.67 0.73 o 6 3 1 56.05 46.15 1.29 o 7 3 1 1.51 2.54 0.34 o 8 3 1 2.52 4.33 0.38 o 9 3 1 186.16 201.52 5.44 o 10 3 1 115.62 113.23 2.34 o 11 3 1 10.39 13.38 0.93 o 12 3 1 19.07 20.68 0.94 o -12 4 1 343.63 360.39 5.76 o -11 4 1 96.84 97.18 2.37 o -10 4 1 1.95 2.25 0.41 o -9 4 1 10.30 9.65 0.90 o -8 4 1 4.03 3.98 0.38 o -7 4 1 192.66 212.14 2.29 o -6 4 1 614.22 720.19 11.94 o -5 4 1 0.06 1.22 0.21 o -4 4 1 43.89 65.18 1.23 o -3 4 1 436.35 459.78 7.61 o -2 4 1 20.50 28.85 0.76 o -1 4 1 78.61 88.06 1.05 o 0 4 1 114.61 126.67 1.25 o 1 4 1 5514.94 5276.57 33.72 o 2 4 1 989.63 1056.69 5.15 o 3 4 1 614.26 704.64 6.08 o 4 4 1 215.98 266.24 2.18 o 5 4 1 19.67 21.47 2.44 o 6 4 1 21.94 21.16 0.80 o 7 4 1 45.47 50.77 1.30 o 8 4 1 164.86 153.71 2.85 o 9 4 1 532.35 519.66 5.25 o 10 4 1 234.30 242.54 4.20 o 11 4 1 125.84 136.42 2.74 o 12 4 1 15.30 15.79 0.70 o -12 5 1 4.77 5.68 0.44 o -11 5 1 69.04 75.87 1.62 o -10 5 1 12.70 9.80 0.59 o -9 5 1 16.90 16.64 0.78 o -8 5 1 22.14 20.72 0.90 o -7 5 1 91.94 90.76 2.94 o -6 5 1 74.36 77.48 1.90 o -5 5 1 1.58 5.62 0.45 o -4 5 1 171.22 182.82 2.43 o -3 5 1 3.37 3.20 0.30 o -2 5 1 30.07 24.08 1.03 o -1 5 1 44.00 36.15 0.66 o 0 5 1 38.17 32.90 1.40 o 1 5 1 155.33 217.15 2.49 o 2 5 1 938.82 960.95 5.20 o 3 5 1 355.25 344.33 3.27 o 4 5 1 92.34 97.15 2.23 o 5 5 1 33.47 31.90 0.80 o 6 5 1 84.86 87.52 1.48 o 7 5 1 3.74 4.70 0.42 o 8 5 1 106.57 107.09 2.35 o 9 5 1 185.11 189.68 3.07 o 10 5 1 14.42 15.06 0.79 o 11 5 1 13.34 13.62 0.84 o -11 6 1 2.79 2.30 0.26 o -10 6 1 34.64 36.35 1.17 o -9 6 1 6.29 6.18 0.47 o -8 6 1 3.73 3.31 0.51 o -7 6 1 2.84 1.93 0.30 o -6 6 1 10.87 8.33 0.68 o -5 6 1 23.07 24.16 0.67 o -4 6 1 18.33 14.89 0.52 o -3 6 1 86.80 78.21 1.33 o -2 6 1 12.97 9.99 0.64 o -1 6 1 5.22 6.54 0.47 o 0 6 1 126.27 121.90 2.42 o 1 6 1 48.48 44.54 0.98 o 2 6 1 175.12 190.97 3.08 o 3 6 1 142.26 138.34 1.90 o 4 6 1 18.91 19.45 0.51 o 5 6 1 7.82 6.58 0.31 o 6 6 1 95.72 93.33 2.43 o 7 6 1 12.33 13.38 0.58 o 8 6 1 12.24 11.35 0.53 o 9 6 1 12.44 12.96 0.75 o 10 6 1 7.16 8.36 0.51 o -10 7 1 6.37 7.97 0.59 o -9 7 1 14.76 17.37 0.71 o -8 7 1 72.33 67.62 2.23 o -7 7 1 111.53 101.81 1.94 o -6 7 1 0.49 0.37 0.24 o -5 7 1 1.18 1.48 0.36 o -4 7 1 39.25 40.05 0.84 o -3 7 1 218.74 232.85 3.22 o -2 7 1 178.95 168.02 1.71 o -1 7 1 990.86 965.88 12.87 o 0 7 1 1514.35 1504.60 18.51 o 1 7 1 170.62 161.49 1.69 o 2 7 1 106.86 126.91 1.74 o 3 7 1 5.43 4.50 0.25 o 4 7 1 5.07 4.47 0.25 o 5 7 1 21.68 21.52 0.68 o 6 7 1 5.66 6.75 0.42 o 7 7 1 7.37 7.13 0.46 o 8 7 1 28.36 29.05 0.83 o 9 7 1 10.33 9.19 0.54 o 10 7 1 16.93 17.25 0.58 o -9 8 1 5.02 5.40 0.55 o -8 8 1 18.58 15.92 0.58 o -7 8 1 26.46 22.82 0.87 o -6 8 1 189.15 171.86 2.48 o -5 8 1 273.61 244.46 3.53 o -4 8 1 420.76 412.96 20.10 o -3 8 1 1378.64 1272.69 9.83 o -2 8 1 132.55 133.99 2.33 o -1 8 1 1.84 2.12 0.25 o 0 8 1 577.47 545.75 11.37 o 1 8 1 794.22 747.53 5.73 o 2 8 1 320.22 334.10 9.64 o 3 8 1 134.27 107.21 2.19 o 4 8 1 115.31 96.36 1.58 o 5 8 1 70.06 55.65 1.15 o 6 8 1 8.91 8.70 0.42 o 7 8 1 3.05 3.70 0.29 o 8 8 1 56.89 58.67 1.19 o 9 8 1 7.22 7.86 0.51 o -8 9 1 0.61 0.91 0.15 o -7 9 1 1.99 1.77 0.19 o -6 9 1 0.07 0.46 0.15 o -5 9 1 75.62 80.04 2.64 o -4 9 1 108.54 115.22 3.27 o -3 9 1 76.23 68.90 1.53 o -2 9 1 4.92 4.44 0.39 o -1 9 1 93.26 92.76 1.97 o 0 9 1 1.19 1.55 0.23 o 1 9 1 62.97 60.50 1.33 o 2 9 1 47.71 46.54 1.26 o 3 9 1 4.61 3.49 0.29 o 4 9 1 20.80 23.87 0.95 o 5 9 1 12.41 12.04 0.50 o 6 9 1 0.65 0.56 0.15 o 7 9 1 8.31 7.45 0.39 o 8 9 1 1.05 2.23 0.36 o -7 10 1 1.01 0.64 0.23 o -6 10 1 0.71 0.65 0.16 o -5 10 1 6.24 6.50 0.35 o -4 10 1 1.17 1.19 0.21 o -3 10 1 18.30 19.58 0.60 o -2 10 1 0.20 0.36 0.14 o -1 10 1 0.81 1.17 0.21 o 0 10 1 11.35 12.24 0.72 o 1 10 1 46.40 47.28 1.39 o 2 10 1 28.14 26.01 0.78 o 3 10 1 8.67 9.24 0.45 o 4 10 1 1.47 3.12 0.27 o 5 10 1 15.07 16.03 0.49 o 6 10 1 12.49 11.51 0.60 o -4 11 1 60.53 65.56 1.34 o -3 11 1 13.53 15.64 0.60 o -2 11 1 35.05 43.45 1.00 o -1 11 1 2.08 1.85 0.24 o 0 11 1 0.16 0.38 0.12 o 1 11 1 2.25 3.63 0.27 o 2 11 1 1.91 1.46 0.18 o 3 11 1 3.05 3.21 0.27 o -12 0 2 10.65 11.23 0.83 o -10 0 2 374.20 344.90 5.31 o -8 0 2 29.00 37.63 1.73 o -6 0 2 1530.42 1392.84 8.51 o -4 0 2 3680.44 3704.37 10.66 o 0 0 2 195.68 169.66 1.29 o 2 0 2 2693.39 2565.90 7.66 o 4 0 2 1517.97 1527.19 8.25 o 6 0 2 47.69 43.08 1.82 o 8 0 2 17.57 20.29 0.95 o 10 0 2 0.02 0.36 0.35 o 12 0 2 0.62 0.57 0.22 o -13 1 2 1.58 2.37 0.28 o -12 1 2 3.15 3.67 0.35 o -11 1 2 128.39 122.97 2.28 o -10 1 2 15.73 13.79 0.53 o -9 1 2 47.24 46.84 1.34 o -8 1 2 18.38 14.47 0.76 o -7 1 2 4.33 7.10 0.50 o -6 1 2 15.55 14.08 3.77 o -5 1 2 269.23 274.68 2.37 o -4 1 2 3341.21 3202.79 46.05 o -2 1 2 916.10 845.72 9.58 o -1 1 2 280.71 300.14 1.26 o 0 1 2 2391.04 2260.09 4.96 o 1 1 2 1030.03 1000.78 11.56 o 2 1 2 325.99 292.33 1.84 o 3 1 2 2509.19 2327.94 26.30 o 4 1 2 65.60 77.41 3.50 o 5 1 2 93.13 106.13 1.81 o 6 1 2 4.54 4.30 0.86 o 7 1 2 0.84 0.44 0.18 o 8 1 2 50.14 54.54 1.39 o 9 1 2 5.97 6.12 0.60 o 10 1 2 41.03 47.72 1.60 o 11 1 2 1.79 2.02 0.31 o 12 1 2 8.29 9.69 0.51 o -13 2 2 1.38 2.36 0.27 o -12 2 2 10.52 12.30 0.71 o -11 2 2 3.13 3.00 0.38 o -10 2 2 3.09 2.98 0.31 o -9 2 2 42.51 38.68 0.82 o -8 2 2 2.70 4.54 0.33 o -7 2 2 3.21 2.40 0.33 o -6 2 2 0.05 -0.13 0.19 o -5 2 2 194.83 202.50 2.46 o -4 2 2 282.39 259.34 4.03 o -3 2 2 933.90 862.35 3.04 o -2 2 2 35.73 30.81 0.47 o -1 2 2 2314.64 2164.33 11.22 o 0 2 2 380.06 359.72 1.73 o 1 2 2 1910.49 1775.34 2.84 o 2 2 2 771.78 744.62 2.49 o 3 2 2 2533.65 2485.60 10.85 o 4 2 2 182.55 185.67 2.11 o 5 2 2 67.72 64.16 1.42 o 6 2 2 69.44 62.66 2.19 o 7 2 2 0.26 0.93 0.24 o 8 2 2 127.16 122.69 2.34 o 9 2 2 7.23 6.89 0.64 o 10 2 2 11.25 9.69 0.69 o 11 2 2 20.66 22.07 0.89 o 12 2 2 0.42 0.28 0.14 o -13 3 2 14.12 15.53 0.61 o -12 3 2 83.53 92.51 1.82 o -11 3 2 4.41 6.33 0.52 o -10 3 2 0.01 0.87 0.27 o -9 3 2 9.78 9.44 0.49 o -8 3 2 6.61 7.02 0.48 o -7 3 2 387.16 426.80 15.33 o -6 3 2 1090.04 1241.30 23.11 o -5 3 2 77.43 67.29 0.78 o -4 3 2 146.39 170.51 2.91 o -3 3 2 1025.55 1000.82 5.96 o -2 3 2 18.83 16.84 0.28 o -1 3 2 708.12 668.72 1.42 o 0 3 2 285.13 285.97 1.22 o 1 3 2 1131.69 1127.18 9.02 o 2 3 2 795.70 830.68 3.09 o 3 3 2 1227.08 1192.30 5.01 o 4 3 2 2.35 1.57 0.24 o 5 3 2 68.25 82.41 3.25 o 6 3 2 162.70 184.89 11.70 o 7 3 2 8.51 9.55 0.43 o 8 3 2 222.90 232.42 4.59 o 9 3 2 139.20 142.94 2.73 o 10 3 2 458.15 497.03 5.53 o 11 3 2 0.93 0.99 0.29 o 12 3 2 0.01 0.07 0.16 o -13 4 2 85.68 92.05 2.22 o -12 4 2 39.90 42.08 0.95 o -11 4 2 24.97 26.02 0.93 o -10 4 2 3.45 2.98 0.41 o -9 4 2 15.10 13.47 0.85 o -8 4 2 1.57 2.41 0.29 o -7 4 2 37.48 34.87 1.00 o -6 4 2 326.39 343.61 12.76 o -5 4 2 1493.71 1701.91 12.93 o -4 4 2 688.86 781.63 8.89 o -3 4 2 397.18 434.95 2.98 o -2 4 2 1176.82 1175.31 5.30 o -1 4 2 10.03 19.05 1.27 o 0 4 2 68.37 78.08 1.47 o 1 4 2 88.41 118.01 1.89 o 2 4 2 229.39 246.18 2.29 o 3 4 2 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