#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:20:37 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269399 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022467.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_2022467 _cell_angle_alpha 90.000 _cell_angle_beta 105.595 _cell_angle_gamma 90.000 _cell_length_a 4.6250 _cell_length_b 24.0147 _cell_length_c 7.6617 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8173 _cod_data_source_file eq3002Isup2.hkl _cod_data_source_block I _shelx_title ' blacto_b_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 -28 0 1.30 1.18 0.47 o 1 -28 0 2.41 2.56 0.34 o 1 -27 0 32.34 35.81 0.96 o 2 -27 0 2.41 2.81 0.37 o 0 -26 0 223.21 241.99 5.61 o 1 -26 0 21.27 22.40 0.77 o 2 -26 0 37.48 39.88 1.21 o 1 -25 0 1.12 0.54 0.30 o 2 -25 0 9.93 10.64 0.67 o 0 -24 0 27.45 27.42 2.07 o 1 -24 0 55.60 58.10 1.39 o 2 -24 0 1.59 2.05 0.34 o 3 -24 0 8.86 11.03 0.77 o 1 -23 0 91.33 86.24 2.42 o 2 -23 0 173.20 172.46 4.89 o 3 -23 0 10.85 11.99 0.52 o 0 -22 0 56.85 54.51 1.87 o 1 -22 0 5.97 4.71 0.41 o 2 -22 0 11.02 13.92 0.66 o 3 -22 0 27.40 29.98 0.84 o 1 -21 0 26.21 28.18 0.83 o 2 -21 0 3.95 3.56 0.53 o 3 -21 0 76.46 70.94 1.21 o 0 -20 0 742.07 686.41 15.74 o 1 -20 0 34.71 34.87 0.97 o 2 -20 0 209.61 217.30 5.16 o 3 -20 0 16.56 15.23 0.61 o 1 -19 0 74.81 72.49 1.25 o 2 -19 0 9.36 7.10 0.41 o 3 -19 0 41.49 45.08 0.99 o 4 -19 0 58.54 63.41 1.46 o 0 -18 0 127.69 125.50 2.97 o 1 -18 0 19.80 17.33 0.60 o 2 -18 0 9.12 9.97 0.46 o 3 -18 0 19.70 20.52 0.58 o 4 -18 0 15.88 15.53 0.46 o 1 -17 0 278.35 277.76 5.15 o 2 -17 0 70.62 62.33 0.97 o 3 -17 0 117.94 115.91 2.21 o 4 -17 0 54.45 58.72 1.01 o 0 -16 0 212.03 206.39 5.44 o 1 -16 0 62.74 70.75 2.10 o 2 -16 0 0.18 0.93 0.21 o 3 -16 0 28.62 28.24 0.77 o 4 -16 0 30.61 33.75 0.68 o 1 -15 0 290.55 319.06 4.84 o 2 -15 0 208.83 200.39 2.38 o 3 -15 0 159.77 152.20 1.99 o 4 -15 0 33.19 33.61 0.66 o 0 -14 0 126.44 127.21 5.80 o 1 -14 0 191.42 190.44 3.54 o 2 -14 0 61.62 63.61 1.85 o 3 -14 0 74.58 73.78 1.20 o 4 -14 0 54.54 54.28 1.26 o 1 -13 0 646.18 687.18 14.57 o 2 -13 0 183.89 165.41 3.24 o 3 -13 0 41.44 44.46 1.00 o 4 -13 0 258.84 265.49 3.58 o 0 -12 0 422.09 424.25 13.39 o 1 -12 0 399.19 454.40 8.24 o 2 -12 0 287.62 280.81 4.82 o 3 -12 0 749.64 714.57 7.48 o 4 -12 0 266.35 272.22 3.15 o 1 -11 0 1364.42 1441.72 23.59 o 2 -11 0 407.01 431.18 6.95 o 3 -11 0 405.66 380.47 4.20 o 4 -11 0 257.37 248.49 2.75 o 5 -11 0 12.72 13.04 0.56 o 0 -10 0 999.11 1015.39 30.09 o 1 -10 0 290.89 294.07 5.57 o 2 -10 0 123.92 117.27 2.53 o 3 -10 0 187.86 180.55 2.39 o 4 -10 0 78.28 81.97 1.20 o 5 -10 0 17.07 16.34 0.57 o 1 -9 0 2989.18 2934.56 47.20 o 2 -9 0 224.21 229.16 4.87 o 3 -9 0 131.86 127.83 1.82 o 4 -9 0 275.05 276.05 3.79 o 5 -9 0 68.95 67.05 1.72 o 0 -8 0 2214.59 2238.30 62.06 o 1 -8 0 16.14 13.61 0.76 o 2 -8 0 30.93 33.64 1.45 o 3 -8 0 106.72 108.73 1.73 o 4 -8 0 73.87 76.79 1.23 o 5 -8 0 77.66 78.16 1.24 o 1 -7 0 16.20 16.40 0.96 o 2 -7 0 241.16 239.45 5.35 o 3 -7 0 238.98 216.87 4.76 o 4 -7 0 12.94 12.36 0.52 o 5 -7 0 6.61 5.20 0.32 o 0 -6 0 4131.48 3919.83 77.01 o 1 -6 0 3314.04 3279.19 52.42 o 2 -6 0 739.29 742.34 12.86 o 3 -6 0 449.56 418.93 7.99 o 4 -6 0 24.75 27.19 0.68 o 5 -6 0 19.01 20.33 0.60 o 1 -5 0 372.20 373.04 7.50 o 2 -5 0 433.08 410.89 8.21 o 3 -5 0 99.67 99.92 3.29 o 4 -5 0 76.85 71.32 1.16 o 5 -5 0 20.47 18.81 0.52 o 0 -4 0 2533.35 2478.24 48.53 o 1 -4 0 1142.15 1114.90 18.21 o 2 -4 0 259.01 271.48 5.17 o 3 -4 0 19.75 20.08 1.15 o 4 -4 0 93.26 97.16 1.42 o 5 -4 0 24.82 26.68 0.65 o 1 -3 0 3817.40 3706.35 59.29 o 2 -3 0 465.43 463.10 8.35 o 3 -3 0 156.66 153.37 3.54 o 4 -3 0 122.71 127.39 1.62 o 5 -3 0 86.04 82.82 1.35 o 0 -2 0 1417.37 1436.08 42.76 o 1 -2 0 2558.95 2614.48 41.92 o 2 -2 0 226.67 222.56 5.49 o 3 -2 0 43.65 47.35 2.03 o 4 -2 0 100.32 101.92 1.50 o 5 -2 0 8.51 13.79 0.81 o 1 -1 0 5498.08 5420.99 86.41 o 2 -1 0 1378.05 1516.28 43.24 o 3 -1 0 252.59 248.75 5.10 o 4 -1 0 128.24 127.03 1.74 o 5 -1 0 205.55 209.39 2.48 o 1 0 0 12924.16 11844.12 350.82 o 2 0 0 1103.72 1104.47 31.86 o 3 0 0 506.87 515.18 9.41 o 4 0 0 0.93 5.14 1.13 o 5 0 0 165.16 169.31 2.85 o 1 1 0 5512.28 5256.51 102.72 o 2 1 0 1380.81 1479.72 50.34 o 3 1 0 252.71 263.49 5.36 o 4 1 0 129.11 126.02 1.84 o 5 1 0 204.31 209.38 2.40 o 0 2 0 1418.56 1437.76 28.10 o 1 2 0 2557.42 2568.91 57.68 o 2 2 0 224.11 211.67 5.19 o 3 2 0 44.24 52.26 1.77 o 4 2 0 101.61 105.12 1.61 o 5 2 0 8.78 15.87 1.40 o 1 3 0 3806.99 3671.61 71.90 o 2 3 0 460.44 458.41 10.84 o 3 3 0 157.15 158.09 3.64 o 4 3 0 122.44 126.71 1.71 o 5 3 0 85.65 82.46 1.29 o 0 4 0 2518.74 2477.56 48.49 o 1 4 0 1133.55 1126.26 22.49 o 2 4 0 258.05 271.74 6.36 o 3 4 0 19.05 17.05 1.84 o 4 4 0 94.49 97.77 1.50 o 5 4 0 25.42 26.82 0.66 o 1 5 0 374.87 344.74 6.47 o 2 5 0 432.22 394.65 8.83 o 3 5 0 99.49 99.29 2.77 o 4 5 0 76.90 72.53 1.17 o 5 5 0 20.55 18.96 0.58 o 0 6 0 4134.55 3946.96 76.97 o 1 6 0 3305.20 3140.70 62.00 o 2 6 0 741.23 725.59 12.57 o 3 6 0 451.61 416.54 7.95 o 4 6 0 24.57 26.44 0.72 o 5 6 0 19.37 20.24 0.65 o 1 7 0 15.48 13.92 0.70 o 2 7 0 242.59 243.42 5.47 o 3 7 0 240.98 221.66 4.29 o 4 7 0 13.01 12.58 0.52 o 5 7 0 6.00 5.75 0.33 o 0 8 0 2212.76 2177.67 61.35 o 1 8 0 15.35 11.30 0.70 o 2 8 0 31.81 35.59 1.50 o 3 8 0 107.25 108.00 1.90 o 4 8 0 75.04 75.93 1.21 o 5 8 0 78.32 77.90 1.12 o 1 9 0 2978.98 2904.58 47.11 o 2 9 0 225.23 227.36 4.80 o 3 9 0 132.28 132.16 1.84 o 4 9 0 276.34 271.12 4.69 o 5 9 0 68.77 67.71 1.16 o 0 10 0 992.03 1043.33 27.18 o 1 10 0 290.63 296.76 6.75 o 2 10 0 125.40 118.70 5.21 o 3 10 0 187.99 182.53 2.61 o 4 10 0 77.67 82.63 1.26 o 5 10 0 17.23 17.37 0.57 o 1 11 0 1369.23 1394.76 23.55 o 2 11 0 404.74 425.97 8.04 o 3 11 0 407.19 383.49 4.24 o 4 11 0 257.76 248.54 3.08 o 5 11 0 12.90 12.32 1.72 o 0 12 0 416.30 407.34 20.66 o 1 12 0 403.76 440.53 6.98 o 2 12 0 284.28 283.63 5.71 o 3 12 0 746.65 718.95 7.48 o 4 12 0 267.58 272.11 4.71 o 1 13 0 646.85 678.38 12.03 o 2 13 0 183.89 173.27 3.90 o 3 13 0 40.74 44.35 0.99 o 4 13 0 258.10 257.47 4.81 o 0 14 0 127.00 125.06 3.63 o 1 14 0 190.50 198.15 4.55 o 2 14 0 61.15 64.52 2.88 o 3 14 0 73.67 71.56 1.23 o 4 14 0 54.31 51.15 1.40 o 1 15 0 289.06 328.40 6.54 o 2 15 0 208.63 206.10 3.39 o 3 15 0 158.72 153.60 2.11 o 4 15 0 32.85 31.21 0.69 o 0 16 0 211.69 212.13 8.29 o 1 16 0 63.29 65.61 3.02 o 2 16 0 0.15 0.71 0.25 o 3 16 0 27.82 26.83 0.71 o 4 16 0 30.61 34.21 1.21 o 1 17 0 279.02 283.61 4.96 o 2 17 0 70.73 61.50 1.26 o 3 17 0 119.69 114.39 2.41 o 4 17 0 55.37 56.97 1.23 o 0 18 0 127.84 119.08 4.21 o 1 18 0 19.94 17.62 0.65 o 2 18 0 8.74 10.09 0.56 o 3 18 0 19.58 19.82 0.64 o 4 18 0 15.01 14.79 0.71 o 1 19 0 76.23 72.36 1.23 o 2 19 0 9.72 7.63 0.42 o 3 19 0 42.60 46.88 1.04 o 4 19 0 58.74 59.76 1.96 o 0 20 0 746.20 685.91 11.58 o 1 20 0 35.06 33.85 0.92 o 2 20 0 210.86 211.90 2.89 o 3 20 0 16.59 14.28 0.91 o 1 21 0 26.55 27.88 0.85 o 2 21 0 4.06 2.90 0.40 o 3 21 0 76.62 69.18 1.25 o 0 22 0 56.39 56.46 1.55 o 1 22 0 5.88 4.68 0.42 o 2 22 0 11.13 13.22 0.67 o 3 22 0 27.46 29.00 0.80 o 1 23 0 90.20 84.77 2.02 o 2 23 0 171.87 166.64 6.48 o 3 23 0 10.42 11.02 0.65 o 0 24 0 26.91 24.24 0.98 o 1 24 0 54.61 53.38 1.32 o 2 24 0 1.75 2.67 0.55 o 3 24 0 9.02 10.07 0.95 o 1 25 0 1.21 0.90 0.37 o 2 25 0 10.16 11.33 0.64 o 0 26 0 224.62 244.68 9.89 o 1 26 0 21.01 21.20 0.72 o 2 26 0 38.18 37.80 1.95 o 1 27 0 32.46 37.12 0.93 o 2 27 0 2.51 2.65 0.42 o 0 28 0 1.30 1.42 0.59 o 1 28 0 2.23 1.76 0.37 o 0 -29 1 2.37 3.20 0.47 o -1 -28 1 19.68 20.61 0.84 o 0 -28 1 22.92 25.23 0.96 o 1 -28 1 26.19 28.90 1.42 o -2 -27 1 27.65 26.05 1.48 o -1 -27 1 72.37 78.22 1.81 o 0 -27 1 41.20 44.47 1.22 o 1 -27 1 11.76 10.79 0.76 o -2 -26 1 52.02 62.03 1.72 o -1 -26 1 13.23 17.09 0.68 o 0 -26 1 39.20 43.36 1.01 o 1 -26 1 9.26 11.32 0.52 o 2 -26 1 49.12 51.29 2.01 o -2 -25 1 0.39 0.90 0.25 o -1 -25 1 30.21 25.16 1.20 o 0 -25 1 36.82 35.88 1.12 o 1 -25 1 34.64 33.90 0.92 o 2 -25 1 23.48 24.67 0.90 o -3 -24 1 14.46 15.46 0.95 o -2 -24 1 10.14 11.10 0.55 o -1 -24 1 9.38 9.67 0.54 o 0 -24 1 190.01 191.01 2.96 o 1 -24 1 167.50 167.41 2.76 o 2 -24 1 109.48 114.63 1.90 o -3 -23 1 1.00 0.34 0.24 o -2 -23 1 38.18 38.51 1.28 o -1 -23 1 20.80 21.01 0.68 o 0 -23 1 67.95 67.87 1.82 o 1 -23 1 63.46 62.69 1.34 o 2 -23 1 221.10 229.95 3.68 o 3 -23 1 39.65 40.04 1.78 o -3 -22 1 26.68 32.44 0.73 o -2 -22 1 40.96 41.55 0.80 o -1 -22 1 98.05 102.07 1.59 o 0 -22 1 420.20 413.64 5.23 o 1 -22 1 164.35 153.66 2.58 o 2 -22 1 144.45 148.79 3.69 o 3 -22 1 249.19 264.38 4.86 o -3 -21 1 34.18 33.08 0.66 o -2 -21 1 31.07 30.42 0.90 o -1 -21 1 115.54 117.93 1.74 o 0 -21 1 235.53 223.73 3.57 o 1 -21 1 924.68 897.52 10.68 o 2 -21 1 108.69 103.80 1.54 o 3 -21 1 36.31 37.61 1.09 o -4 -20 1 36.53 40.13 8.94 o -3 -20 1 110.86 114.33 2.01 o -2 -20 1 58.43 59.29 0.95 o -1 -20 1 34.99 33.38 0.90 o 0 -20 1 388.73 389.98 4.57 o 1 -20 1 437.81 445.14 7.04 o 2 -20 1 91.03 82.45 1.73 o 3 -20 1 95.11 95.62 1.50 o -4 -19 1 16.59 16.57 0.64 o -3 -19 1 10.29 8.51 0.42 o -2 -19 1 209.37 204.80 2.45 o -1 -19 1 143.81 147.31 2.02 o 0 -19 1 122.90 118.84 1.84 o 1 -19 1 294.99 282.71 3.78 o 2 -19 1 2.47 2.44 0.30 o 3 -19 1 2.60 3.13 0.37 o -4 -18 1 29.64 27.99 0.62 o -3 -18 1 2.70 2.20 0.26 o -2 -18 1 70.67 77.74 1.34 o -1 -18 1 157.80 145.09 2.22 o 0 -18 1 186.36 171.36 3.34 o 1 -18 1 549.85 530.25 6.70 o 2 -18 1 152.80 151.05 2.09 o 3 -18 1 82.49 78.94 1.36 o 4 -18 1 3.88 2.59 0.37 o -4 -17 1 0.05 0.21 0.18 o -3 -17 1 140.24 149.79 1.82 o -2 -17 1 39.78 42.07 0.79 o -1 -17 1 237.77 232.34 3.73 o 0 -17 1 696.14 689.27 10.71 o 1 -17 1 230.91 231.95 3.46 o 2 -17 1 272.04 265.64 3.65 o 3 -17 1 8.98 9.55 0.43 o 4 -17 1 10.88 10.33 0.46 o -4 -16 1 21.36 23.55 0.57 o -3 -16 1 51.03 51.34 0.95 o -2 -16 1 34.13 38.06 1.20 o -1 -16 1 10.81 10.60 0.82 o 0 -16 1 83.20 84.92 2.04 o 1 -16 1 93.16 84.50 2.30 o 2 -16 1 120.23 116.25 1.71 o 3 -16 1 18.32 17.99 0.61 o 4 -16 1 5.82 6.46 0.39 o -4 -15 1 13.67 14.10 1.17 o -3 -15 1 4.77 4.50 0.34 o -2 -15 1 49.43 44.76 0.88 o -1 -15 1 11.36 14.25 0.94 o 0 -15 1 3.58 3.01 0.68 o 1 -15 1 151.08 143.58 3.25 o 2 -15 1 10.17 9.49 0.41 o 3 -15 1 2.19 2.55 0.30 o 4 -15 1 22.23 20.89 0.51 o -4 -14 1 45.56 45.50 1.21 o -3 -14 1 108.07 113.59 1.71 o -2 -14 1 319.30 290.19 5.11 o -1 -14 1 54.74 52.37 1.95 o 0 -14 1 102.15 85.87 4.62 o 1 -14 1 66.10 70.47 2.03 o 2 -14 1 213.12 210.89 2.75 o 3 -14 1 40.29 39.72 0.79 o 4 -14 1 60.03 55.30 0.84 o -5 -13 1 116.14 113.29 2.14 o -4 -13 1 14.98 16.62 0.59 o -3 -13 1 22.14 20.49 1.90 o -2 -13 1 164.33 165.35 3.22 o -1 -13 1 532.51 543.89 12.14 o 0 -13 1 213.18 209.88 5.74 o 1 -13 1 71.21 71.58 1.67 o 2 -13 1 306.39 315.10 7.27 o 3 -13 1 24.95 25.53 0.64 o 4 -13 1 81.37 81.22 1.17 o -5 -12 1 214.94 199.22 3.68 o -4 -12 1 32.13 32.98 0.79 o -3 -12 1 15.07 16.50 0.57 o -2 -12 1 332.36 294.90 5.06 o -1 -12 1 317.78 349.97 6.76 o 0 -12 1 381.00 448.03 10.18 o 1 -12 1 234.77 244.20 6.29 o 2 -12 1 532.88 539.95 8.54 o 3 -12 1 213.54 212.59 4.05 o 4 -12 1 10.33 10.53 0.53 o -5 -11 1 111.41 101.66 1.76 o -4 -11 1 5.81 7.70 0.55 o -3 -11 1 351.57 344.45 4.41 o -2 -11 1 697.21 715.65 10.89 o -1 -11 1 1047.20 1125.02 32.93 o 0 -11 1 719.97 701.13 17.18 o 1 -11 1 337.32 369.75 8.12 o 2 -11 1 259.64 247.63 4.43 o 3 -11 1 100.60 99.20 1.37 o 4 -11 1 39.21 39.96 0.94 o -5 -10 1 29.61 30.53 0.75 o -4 -10 1 271.11 268.79 3.45 o -3 -10 1 418.82 420.00 5.32 o -2 -10 1 668.69 707.97 12.45 o -1 -10 1 446.82 490.73 16.17 o 0 -10 1 2649.05 2613.87 54.64 o 1 -10 1 244.58 253.51 4.98 o 2 -10 1 482.34 463.29 7.54 o 3 -10 1 406.00 406.02 4.21 o 4 -10 1 63.42 61.24 0.96 o -5 -9 1 4.08 3.26 0.32 o -4 -9 1 31.96 33.32 0.86 o -3 -9 1 639.62 617.14 8.19 o -2 -9 1 982.22 1008.67 17.39 o -1 -9 1 325.81 341.50 10.45 o 0 -9 1 1327.74 1311.82 33.79 o 1 -9 1 246.96 234.22 4.57 o 2 -9 1 535.06 577.31 9.00 o 3 -9 1 188.76 185.55 2.30 o 4 -9 1 75.74 71.26 1.08 o -5 -8 1 44.62 44.36 0.83 o -4 -8 1 183.43 184.65 2.30 o -3 -8 1 227.12 225.11 4.82 o -2 -8 1 547.79 527.33 9.55 o -1 -8 1 1213.93 1154.83 19.73 o 0 -8 1 167.72 161.64 3.22 o 1 -8 1 932.37 868.88 12.71 o 2 -8 1 85.12 74.65 2.40 o 3 -8 1 139.91 139.55 1.72 o 4 -8 1 87.99 89.35 1.26 o 5 -8 1 88.69 89.37 1.93 o -5 -7 1 0.01 0.15 0.21 o -4 -7 1 4.65 3.98 0.32 o -3 -7 1 104.08 94.40 2.63 o -2 -7 1 670.76 718.67 12.61 o -1 -7 1 259.71 230.61 5.81 o 0 -7 1 36.74 34.10 0.96 o 1 -7 1 765.47 726.08 12.42 o 2 -7 1 99.45 97.96 2.64 o 3 -7 1 334.73 318.23 5.06 o 4 -7 1 382.44 391.90 4.09 o 5 -7 1 38.51 35.68 1.36 o -5 -6 1 8.07 6.99 0.34 o -4 -6 1 106.31 109.00 1.65 o -3 -6 1 416.03 403.95 8.00 o -2 -6 1 85.28 108.26 3.60 o -1 -6 1 211.20 197.91 6.51 o 0 -6 1 429.11 438.73 7.55 o 1 -6 1 249.37 264.62 4.90 o 2 -6 1 183.50 179.21 3.92 o 3 -6 1 165.76 146.61 2.01 o 4 -6 1 0.21 0.55 0.28 o 5 -6 1 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