#------------------------------------------------------------------------------ #$Date: 2023-05-13 04:34:31 +0300 (Sat, 13 May 2023) $ #$Revision: 283740 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022761.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_2022761 _cell_angle_alpha 90.000 _cell_angle_beta 102.338 _cell_angle_gamma 90.000 _cell_length_a 17.1588 _cell_length_b 7.0910 _cell_length_c 32.1594 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8368 _cod_data_source_file hb8065Isup2.hkl _cod_data_source_block I _shelx_title ' II C 1 2/C 1 R 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 652.07 _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 5176.57 4495.98 96.84 o 4 0 0 3413.40 2952.04 116.82 o 6 0 0 19006.39 16679.00 349.62 o 8 0 0 91.16 63.51 43.10 o 10 0 0 5997.13 6295.10 193.48 o 12 0 0 3590.93 3751.59 72.91 o 14 0 0 928.60 988.24 41.42 o 16 0 0 267.71 258.12 23.45 o 18 0 0 89.91 66.85 15.21 o 20 0 0 10.55 19.26 12.15 o 1 1 0 43586.37 39838.88 551.57 o 3 1 0 498.12 489.58 26.10 o 5 1 0 24978.55 23965.68 747.71 o 7 1 0 107.96 129.58 31.20 o 9 1 0 2623.33 2828.66 134.19 o 11 1 0 150.22 144.60 12.19 o 13 1 0 20.72 25.79 9.63 o 15 1 0 1400.98 1384.72 30.83 o 17 1 0 12.90 5.07 5.36 o 19 1 0 758.09 720.17 24.22 o 0 2 0 24707.11 22333.80 341.55 o 2 2 0 1026.60 730.48 40.37 o 4 2 0 29921.11 30514.42 808.54 o 6 2 0 2010.40 1985.56 94.86 o 8 2 0 297.35 319.58 39.94 o 10 2 0 0.32 -4.94 6.87 o 12 2 0 843.30 804.53 22.76 o 14 2 0 203.86 203.52 13.20 o 16 2 0 887.01 881.36 25.04 o 18 2 0 480.67 464.97 21.00 o 1 3 0 305.26 312.18 35.38 o 3 3 0 4097.80 4189.51 137.59 o 5 3 0 2421.90 2359.69 87.95 o 7 3 0 7521.16 8164.27 66.15 o 9 3 0 1727.66 1699.75 53.68 o 11 3 0 0.13 -8.57 8.57 o 13 3 0 2975.79 3019.73 54.53 o 15 3 0 159.09 133.36 11.65 o 17 3 0 393.60 394.89 20.41 o 0 4 0 5082.50 5532.39 178.18 o 2 4 0 787.59 867.09 26.33 o 4 4 0 3754.41 3944.00 40.55 o 6 4 0 0.40 8.40 8.70 o 8 4 0 333.95 313.67 18.35 o 10 4 0 2.10 0.83 12.32 o 12 4 0 2765.84 2862.67 55.00 o 14 4 0 484.90 527.18 30.42 o 16 4 0 1.39 -11.14 11.14 o 1 5 0 3330.91 3461.44 33.88 o 3 5 0 169.75 191.34 11.90 o 5 5 0 443.32 402.10 18.22 o 7 5 0 842.95 786.56 23.98 o 9 5 0 2475.69 2398.94 93.15 o 11 5 0 702.63 801.02 30.37 o 13 5 0 198.39 238.62 14.19 o 15 5 0 349.88 380.48 19.90 o 0 6 0 311.57 291.22 17.55 o 2 6 0 5.21 10.14 5.95 o 4 6 0 597.10 536.10 19.13 o 6 6 0 1082.59 999.32 31.97 o 8 6 0 269.83 234.07 17.15 o 10 6 0 888.66 967.63 25.75 o 12 6 0 2148.76 2185.40 47.04 o 14 6 0 19.54 21.88 7.99 o 1 7 0 43.76 41.87 7.91 o 3 7 0 1388.13 1486.07 28.50 o 5 7 0 1587.89 1588.35 36.12 o 7 7 0 64.89 98.39 9.39 o 9 7 0 47.65 43.43 7.46 o 11 7 0 147.32 150.91 13.22 o 0 8 0 22.15 23.25 12.31 o 2 8 0 500.36 497.43 34.27 o 4 8 0 736.74 764.78 28.01 o 6 8 0 96.83 114.44 18.27 o -19 1 1 234.97 239.82 15.73 o -17 1 1 52.02 58.34 10.02 o -15 1 1 863.70 900.14 25.54 o -13 1 1 1149.78 1093.14 23.49 o -11 1 1 1783.41 1811.06 32.90 o -9 1 1 3506.79 4048.68 158.74 o -7 1 1 6.30 -6.95 27.19 o -5 1 1 2156.37 2260.38 83.21 o -3 1 1 13434.99 12417.85 149.43 o -1 1 1 831.38 644.97 23.54 o 1 1 1 36446.71 32324.91 213.49 o 3 1 1 30255.48 28630.90 187.28 o 5 1 1 410.28 395.98 78.31 o 7 1 1 968.59 871.62 67.51 o 9 1 1 1106.09 1246.46 163.59 o 11 1 1 0.23 -9.41 11.32 o 13 1 1 114.38 111.16 12.26 o 15 1 1 58.59 51.17 9.69 o 17 1 1 103.00 100.50 12.44 o 19 1 1 9.20 0.42 7.81 o -18 2 1 324.18 246.50 17.48 o -16 2 1 302.80 281.72 15.60 o -14 2 1 322.64 299.57 14.86 o -12 2 1 2579.68 2534.79 40.07 o -10 2 1 1917.76 1711.54 36.80 o -8 2 1 954.44 1048.62 79.93 o -6 2 1 6046.16 6422.32 164.34 o -4 2 1 9849.81 9894.17 172.41 o -2 2 1 8419.86 7665.31 145.05 o 0 2 1 21.49 15.98 5.93 o 2 2 1 5765.00 5636.14 158.99 o 4 2 1 11350.19 11240.21 153.28 o 6 2 1 2180.03 2198.08 115.54 o 8 2 1 784.61 933.29 81.65 o 10 2 1 896.89 751.70 29.24 o 12 2 1 18.36 28.47 8.86 o 14 2 1 803.04 786.07 22.36 o 16 2 1 3125.44 3381.33 76.13 o 18 2 1 18.12 22.43 7.61 o -17 3 1 743.07 703.91 26.33 o -15 3 1 20.84 -0.23 9.95 o -13 3 1 5067.23 5315.92 80.55 o -11 3 1 177.94 157.73 16.28 o -9 3 1 430.05 387.72 17.99 o -7 3 1 15285.43 16087.96 91.71 o -5 3 1 4141.88 4533.80 121.36 o -3 3 1 1843.14 1928.27 93.95 o -1 3 1 22.11 22.03 16.53 o 1 3 1 743.14 701.59 48.80 o 3 3 1 2611.90 2567.06 107.07 o 5 3 1 1139.65 1133.49 62.13 o 7 3 1 2736.55 2930.31 40.39 o 9 3 1 6393.85 6542.47 151.11 o 11 3 1 1609.29 1629.85 44.42 o 13 3 1 37.30 55.55 11.09 o 15 3 1 608.53 579.33 23.94 o 17 3 1 61.00 56.05 9.06 o -16 4 1 249.96 223.34 16.99 o -14 4 1 227.84 240.85 22.75 o -12 4 1 3167.39 3466.02 59.80 o -10 4 1 1060.86 1147.23 38.53 o -8 4 1 2333.50 2533.36 44.56 o -6 4 1 1495.43 1455.94 31.16 o -4 4 1 225.79 264.58 11.57 o -2 4 1 274.95 360.51 16.25 o 0 4 1 184.89 207.93 42.26 o 2 4 1 194.57 192.50 10.94 o 4 4 1 237.50 240.66 11.35 o 6 4 1 42.77 38.91 9.60 o 8 4 1 266.45 253.09 21.42 o 10 4 1 2465.02 2395.02 90.33 o 12 4 1 874.00 944.71 35.21 o 14 4 1 301.54 277.38 18.34 o 16 4 1 236.96 221.41 16.20 o -15 5 1 432.93 468.14 20.74 o -13 5 1 19.14 21.18 9.50 o -11 5 1 1815.92 1858.70 43.84 o -9 5 1 87.02 86.99 17.10 o -7 5 1 15.96 15.54 15.19 o -5 5 1 368.82 348.16 18.55 o -3 5 1 3216.86 2951.50 42.86 o -1 5 1 35.01 36.22 5.77 o 1 5 1 523.34 457.44 12.71 o 3 5 1 733.10 670.10 16.45 o 5 5 1 1365.14 1232.00 26.64 o 7 5 1 14.04 3.49 10.01 o 9 5 1 118.27 110.12 18.21 o 11 5 1 1299.19 1331.12 37.59 o 13 5 1 679.53 680.93 21.56 o 15 5 1 72.53 71.39 8.55 o -14 6 1 404.26 403.02 20.10 o -12 6 1 321.31 287.90 16.42 o -10 6 1 19.13 28.63 8.53 o -8 6 1 5.99 12.03 9.30 o -6 6 1 1365.51 1320.90 36.03 o -4 6 1 349.49 372.72 16.39 o -2 6 1 3733.20 3600.27 42.28 o 0 6 1 1300.84 1211.38 22.72 o 2 6 1 1079.62 1087.41 21.66 o 4 6 1 611.02 608.65 22.72 o 6 6 1 218.25 219.31 17.49 o 8 6 1 596.01 580.50 20.92 o 10 6 1 68.62 48.44 10.36 o 12 6 1 109.87 134.20 13.24 o 14 6 1 88.72 69.55 14.82 o -11 7 1 8.06 18.81 12.17 o -9 7 1 97.20 115.83 8.94 o -7 7 1 279.33 304.85 16.15 o -5 7 1 803.42 761.50 25.77 o -3 7 1 4474.30 4498.50 49.02 o -1 7 1 4116.54 4210.22 44.32 o 1 7 1 1091.61 1140.65 22.69 o 3 7 1 99.52 82.93 10.50 o 5 7 1 298.31 232.32 15.49 o 7 7 1 1059.83 1013.46 23.74 o 9 7 1 226.41 240.02 11.56 o 11 7 1 1.91 8.90 7.04 o -6 8 1 298.38 350.68 21.23 o -4 8 1 7.32 20.28 7.64 o -2 8 1 25.24 36.20 9.04 o 0 8 1 1112.72 1127.23 35.82 o 2 8 1 169.42 157.64 12.26 o 4 8 1 286.62 348.45 16.35 o 6 8 1 448.99 468.86 30.37 o -20 0 2 92.85 52.21 15.49 o -18 0 2 83.95 66.06 11.97 o -16 0 2 1049.39 892.14 36.70 o -14 0 2 1509.14 1433.04 56.87 o -12 0 2 1924.17 1995.37 53.06 o -10 0 2 742.92 786.18 47.66 o -8 0 2 165.29 111.67 50.21 o -6 0 2 833.20 785.73 80.66 o -4 0 2 4745.56 4445.33 137.41 o -2 0 2 23669.27 22207.16 202.71 o 2 0 2 944.16 762.41 43.75 o 4 0 2 2097.51 1943.29 99.98 o 6 0 2 5040.51 5024.80 199.68 o 8 0 2 131.04 136.29 58.15 o 10 0 2 6219.35 6229.62 121.88 o 12 0 2 221.18 180.38 18.92 o 14 0 2 1826.54 1897.67 76.97 o 16 0 2 7.78 -23.03 24.58 o 18 0 2 602.65 583.09 30.45 o -19 1 2 65.26 79.78 11.77 o -17 1 2 31.64 35.50 8.04 o -15 1 2 651.91 615.40 21.53 o -13 1 2 1322.85 1310.79 26.45 o -11 1 2 0.26 -2.88 11.44 o -9 1 2 4222.14 4659.90 167.12 o -7 1 2 410.59 487.85 51.80 o -5 1 2 1526.72 1400.21 52.64 o -3 1 2 21520.17 19184.48 146.21 o -1 1 2 4993.44 4735.36 74.25 o 1 1 2 146.12 175.22 10.64 o 3 1 2 7984.19 7697.56 198.73 o 5 1 2 2399.32 2247.68 169.81 o 7 1 2 2158.94 2380.27 108.17 o 9 1 2 171.71 198.18 25.05 o 11 1 2 2560.15 2547.85 48.81 o 13 1 2 1.09 11.29 11.00 o 15 1 2 1478.32 1562.85 35.89 o 17 1 2 528.10 537.25 22.10 o 19 1 2 514.67 464.78 18.97 o -18 2 2 166.52 145.51 12.72 o -16 2 2 924.66 969.91 26.45 o -14 2 2 661.74 731.33 27.95 o -12 2 2 568.02 506.17 21.85 o -10 2 2 427.71 426.07 18.17 o -8 2 2 1297.53 1279.44 183.97 o -6 2 2 3989.55 4170.79 130.51 o -4 2 2 3678.81 3575.01 101.94 o -2 2 2 78.31 70.74 22.91 o 0 2 2 3198.10 3038.01 79.29 o 2 2 2 2543.51 2555.40 70.29 o 4 2 2 1554.31 1685.80 60.90 o 6 2 2 1326.03 1495.76 86.73 o 8 2 2 274.66 298.06 38.65 o 10 2 2 1145.18 1100.93 28.20 o 12 2 2 1816.19 1798.90 30.82 o 14 2 2 94.06 90.96 11.76 o 16 2 2 629.34 614.93 25.86 o 18 2 2 485.29 503.72 22.17 o -17 3 2 17.87 4.90 10.12 o -15 3 2 994.03 994.81 31.32 o -13 3 2 140.82 148.12 16.74 o -11 3 2 9.89 10.72 10.75 o -9 3 2 1502.13 1490.58 32.19 o -7 3 2 287.21 436.82 16.40 o -5 3 2 4089.82 4228.34 116.43 o -3 3 2 16576.10 17648.36 294.81 o -1 3 2 960.07 990.07 33.08 o 1 3 2 909.76 752.76 49.39 o 3 3 2 177.25 257.20 37.17 o 5 3 2 690.60 809.56 53.21 o 7 3 2 31.47 42.14 8.39 o 9 3 2 238.83 248.38 14.40 o 11 3 2 69.79 67.26 10.83 o 13 3 2 0.00 11.72 9.23 o 15 3 2 66.23 76.24 11.58 o 17 3 2 98.50 85.64 9.72 o -16 4 2 286.85 253.37 17.70 o -14 4 2 514.13 549.08 29.75 o -12 4 2 972.84 1087.10 34.61 o -10 4 2 119.82 86.73 13.56 o -8 4 2 11.04 6.56 9.86 o -6 4 2 118.39 111.25 15.94 o -4 4 2 5245.58 5614.57 50.26 o -2 4 2 6290.11 6983.17 79.85 o 0 4 2 17.74 16.34 9.89 o 2 4 2 3099.98 3177.63 39.83 o 4 4 2 546.85 629.74 15.92 o 6 4 2 3576.67 3416.56 66.52 o 8 4 2 2354.81 2461.04 60.85 o 10 4 2 109.57 104.65 17.33 o 12 4 2 25.10 26.79 16.27 o 14 4 2 474.40 511.08 22.86 o 16 4 2 17.74 17.92 8.72 o -15 5 2 6.22 7.95 11.24 o -13 5 2 8.56 11.38 13.08 o -11 5 2 353.46 448.80 26.25 o -9 5 2 6032.96 5958.24 87.02 o -7 5 2 252.14 293.08 18.96 o -5 5 2 8.49 10.81 7.12 o -3 5 2 3894.92 3983.01 53.66 o -1 5 2 5.62 7.81 5.05 o 1 5 2 651.27 528.88 13.74 o 3 5 2 82.01 72.91 7.42 o 5 5 2 523.90 508.44 15.92 o 7 5 2 0.71 2.72 9.85 o 9 5 2 365.44 332.03 21.24 o 11 5 2 21.90 34.26 9.93 o 13 5 2 48.36 62.15 9.39 o 15 5 2 509.07 519.56 20.12 o -14 6 2 551.97 495.04 22.74 o -12 6 2 235.37 229.29 15.87 o -10 6 2 372.08 357.16 18.97 o -8 6 2 342.82 273.34 18.41 o -6 6 2 574.02 507.69 23.62 o -4 6 2 2327.10 2273.89 40.69 o -2 6 2 2366.46 2359.76 42.80 o 0 6 2 685.20 701.60 17.63 o 2 6 2 10.81 12.79 5.68 o 4 6 2 42.24 56.87 10.31 o 6 6 2 674.22 704.17 27.75 o 8 6 2 182.68 233.48 14.47 o 10 6 2 113.63 101.33 10.15 o 12 6 2 9.84 10.51 8.03 o -11 7 2 50.79 35.88 9.22 o -9 7 2 12.07 26.98 6.34 o -7 7 2 173.82 189.35 13.66 o -5 7 2 62.99 73.65 9.55 o -3 7 2 92.27 79.40 9.29 o -1 7 2 19.87 25.79 6.79 o 1 7 2 48.51 43.70 8.02 o 3 7 2 143.72 129.61 11.66 o 5 7 2 702.38 734.42 26.20 o 7 7 2 1049.72 969.71 23.25 o 9 7 2 22.20 34.76 8.11 o 11 7 2 47.61 49.43 14.62 o -6 8 2 2.46 1.10 7.32 o -4 8 2 74.50 100.89 9.98 o -2 8 2 28.48 17.02 10.38 o 0 8 2 319.91 362.96 17.87 o 2 8 2 0.44 1.57 6.90 o 4 8 2 9.92 3.56 6.40 o 6 8 2 135.98 110.18 16.87 o -19 1 3 29.95 11.54 8.32 o -17 1 3 317.30 294.96 16.30 o -15 1 3 1232.88 1225.53 29.48 o -13 1 3 108.90 112.40 10.39 o -11 1 3 310.99 303.98 13.39 o -9 1 3 1335.10 1444.67 74.33 o -7 1 3 17027.61 16883.12 265.39 o -5 1 3 27695.57 26191.84 243.85 o -3 1 3 3832.49 3491.36 74.00 o -1 1 3 8139.41 7704.60 64.15 o 1 1 3 3805.33 3616.11 45.23 o 3 1 3 7550.98 7079.84 118.32 o 5 1 3 5431.74 5273.13 132.29 o 7 1 3 955.08 902.49 72.00 o 9 1 3 2170.39 2257.31 70.13 o 11 1 3 146.16 153.77 20.68 o 13 1 3 810.66 781.64 35.12 o 15 1 3 709.72 736.27 28.92 o 17 1 3 1992.38 2158.50 42.66 o 19 1 3 61.87 60.59 8.96 o -18 2 3 78.53 65.03 11.01 o -16 2 3 7498.51 7952.77 80.99 o -14 2 3 398.46 401.78 22.03 o -12 2 3 107.61 99.11 12.82 o -10 2 3 82.96 62.98 10.18 o -8 2 3 1.09 42.52 32.25 o -6 2 3 2440.18 2367.79 180.80 o -4 2 3 28463.75 29105.20 235.31 o -2 2 3 592.81 485.26 54.14 o 0 2 3 8765.68 8123.08 122.28 o 2 2 3 6453.98 6360.48 109.36 o 4 2 3 5113.73 5269.47 104.76 o 6 2 3 8421.33 9247.36 174.74 o 8 2 3 648.96 669.97 68.33 o 10 2 3 101.46 78.56 17.51 o 12 2 3 811.07 822.16 21.91 o 14 2 3 1241.83 1227.61 38.98 o 16 2 3 901.47 894.32 27.56 o 18 2 3 404.95 400.74 22.03 o -19 3 3 514.04 488.75 30.43 o -17 3 3 1183.70 1235.11 34.91 o -15 3 3 5.21 3.26 10.60 o -13 3 3 0.36 -5.04 11.80 o -11 3 3 177.42 174.77 16.51 o -9 3 3 3071.81 2941.53 44.28 o -7 3 3 1303.35 1163.31 24.94 o -5 3 3 1127.42 1286.12 65.54 o -3 3 3 3049.64 3402.17 139.35 o -1 3 3 223.81 220.08 18.31 o 1 3 3 673.54 691.01 48.68 o 3 3 3 65.32 46.86 37.38 o 5 3 3 4682.29 5002.88 168.52 o 7 3 3 3719.85 3764.85 71.31 o 9 3 3 141.27 155.05 12.21 o 11 3 3 394.79 388.96 17.82 o 13 3 3 948.50 924.70 40.07 o 15 3 3 102.83 91.38 12.28 o 17 3 3 789.49 702.37 23.03 o -16 4 3 112.26 134.25 14.87 o -14 4 3 12.80 16.20 14.59 o -12 4 3 230.71 298.46 29.89 o -10 4 3 900.91 876.69 29.37 o -8 4 3 453.12 433.87 20.34 o -6 4 3 1292.90 1021.51 26.07 o -4 4 3 76.48 83.00 8.46 o -2 4 3 387.81 514.29 34.76 o 0 4 3 2721.77 2729.57 48.27 o 2 4 3 1617.07 1846.60 29.87 o 4 4 3 304.05 424.15 13.71 o 6 4 3 790.80 796.16 25.92 o 8 4 3 849.70 874.46 29.20 o 10 4 3 695.69 660.22 30.85 o 12 4 3 63.78 39.23 15.78 o 14 4 3 1496.18 1522.40 36.65 o 16 4 3 87.02 74.76 10.34 o -15 5 3 31.48 47.79 8.46 o -13 5 3 459.58 455.64 26.49 o -11 5 3 6366.75 6239.75 85.84 o -9 5 3 4765.03 5110.38 74.12 o -7 5 3 255.75 327.96 19.44 o -5 5 3 527.10 484.97 20.79 o -3 5 3 1.16 4.13 7.23 o -1 5 3 6385.88 6186.15 63.91 o 1 5 3 125.47 119.42 7.71 o 3 5 3 8092.00 7862.65 93.21 o 5 5 3 352.31 318.41 13.30 o 7 5 3 687.72 677.42 24.89 o 9 5 3 32.68 21.17 11.59 o 11 5 3 0.00 -3.95 9.93 o 13 5 3 2611.74 2546.97 42.23 o 15 5 3 89.05 96.93 10.04 o -14 6 3 178.93 153.97 21.41 o -12 6 3 1646.19 1394.43 35.89 o -10 6 3 60.92 95.75 17.55 o -8 6 3 3.66 1.24 9.71 o -6 6 3 31.02 50.17 11.84 o -4 6 3 1155.76 1217.37 29.85 o -2 6 3 4243.12 4338.29 46.36 o 0 6 3 98.25 96.43 8.47 o 2 6 3 4.19 0.05 6.54 o 4 6 3 5001.01 5066.67 79.75 o 6 6 3 1.36 15.14 11.09 o 8 6 3 195.05 202.15 12.43 o 10 6 3 0.73 5.73 7.41 o 12 6 3 198.47 174.94 11.62 o -11 7 3 9.41 11.66 6.91 o -9 7 3 22.63 12.67 9.38 o -7 7 3 505.47 553.81 20.65 o -5 7 3 0.03 -1.04 7.00 o -3 7 3 22.07 11.77 7.84 o 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