#------------------------------------------------------------------------------ #$Date: 2021-08-04 07:15:39 +0300 (Wed, 04 Aug 2021) $ #$Revision: 267934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/43/1564318.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_1564318 _cell_angle_alpha 90.000 _cell_angle_beta 97.415 _cell_angle_gamma 90.000 _cell_length_a 27.7659 _cell_length_b 5.9001 _cell_length_c 23.9758 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.6490 _cod_data_source_file bt4117Isup2.hkl _cod_data_source_block I _shelx_title ' p2142a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.52 _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 22731.05 21195.08 775.38 o 6 0 0 15764.38 14463.68 200.21 o 8 0 0 9652.71 9823.60 147.61 o 10 0 0 3470.25 3357.53 52.63 o 12 0 0 2517.98 2581.66 46.11 o 14 0 0 17186.56 17642.98 290.18 o 16 0 0 485.96 353.57 17.98 o 18 0 0 33.68 88.50 12.43 o 20 0 0 618.69 568.46 21.34 o 22 0 0 300.79 250.42 16.60 o 24 0 0 14307.34 13885.27 231.84 o 26 0 0 110.65 188.27 20.10 o 28 0 0 36.14 52.40 19.96 o 30 0 0 28.53 39.98 30.42 o 32 0 0 681.15 673.27 47.14 o 34 0 0 4.36 16.07 37.72 o 36 0 0 9846.64 9208.92 297.47 o 38 0 0 53.50 151.12 48.05 o 40 0 0 341.33 354.33 58.67 o 42 0 0 102.63 15.61 73.57 o 1 1 0 16338.32 15171.93 210.02 o 3 1 0 18922.08 19554.09 320.45 o 5 1 0 28930.08 29150.38 435.67 o 7 1 0 11422.45 11956.02 155.59 o 9 1 0 2560.82 2562.64 36.02 o 11 1 0 7776.93 8132.37 100.71 o 13 1 0 5810.06 5627.10 70.95 o 15 1 0 5093.59 5069.44 64.34 o 17 1 0 2817.79 2972.41 36.17 o 19 1 0 86.75 113.26 11.13 o 21 1 0 374.63 449.26 13.34 o 23 1 0 34.20 34.96 11.35 o 25 1 0 748.25 695.28 25.03 o 27 1 0 979.84 954.02 29.54 o 29 1 0 1540.34 1556.27 36.54 o 31 1 0 1430.71 1381.05 39.84 o 33 1 0 52.61 86.44 23.50 o 35 1 0 5.11 -1.10 28.06 o 37 1 0 851.21 807.17 43.09 o 39 1 0 398.49 363.65 39.32 o 41 1 0 16.81 95.28 50.31 o 0 2 0 11480.01 11370.79 209.32 o 2 2 0 20976.88 21261.25 294.67 o 4 2 0 22654.92 22807.11 374.47 o 6 2 0 17857.36 17646.82 265.21 o 8 2 0 7072.57 7750.30 118.60 o 10 2 0 1273.70 1454.23 26.30 o 12 2 0 11100.71 10914.26 153.36 o 14 2 0 939.35 906.53 20.51 o 16 2 0 73.08 85.55 11.19 o 18 2 0 11896.70 11663.32 164.84 o 20 2 0 1401.38 1390.19 25.04 o 22 2 0 1866.27 1862.87 34.16 o 24 2 0 3542.05 3262.45 46.58 o 26 2 0 159.55 231.77 18.82 o 28 2 0 1170.43 1100.82 35.18 o 30 2 0 130.16 150.74 25.16 o 32 2 0 1916.19 1911.57 65.07 o 34 2 0 3.40 31.03 33.50 o 36 2 0 2430.57 2471.61 80.60 o 38 2 0 1019.59 1164.79 63.12 o 40 2 0 358.73 477.95 42.74 o 1 3 0 146.60 156.72 10.53 o 3 3 0 44.39 9.55 9.21 o 5 3 0 639.65 564.23 21.86 o 7 3 0 2186.26 2342.33 41.12 o 9 3 0 5891.73 6320.88 98.46 o 11 3 0 2630.29 2531.24 48.59 o 13 3 0 1077.11 1108.36 23.95 o 15 3 0 439.17 504.02 17.85 o 17 3 0 516.91 567.87 33.00 o 19 3 0 172.73 196.81 23.14 o 21 3 0 862.38 911.35 28.30 o 23 3 0 60.17 55.39 18.94 o 25 3 0 803.19 794.67 34.93 o 27 3 0 826.77 782.18 30.86 o 29 3 0 208.79 275.46 24.94 o 31 3 0 380.79 452.89 27.95 o 33 3 0 327.95 400.24 28.93 o 35 3 0 173.90 201.37 31.97 o 37 3 0 125.75 111.61 39.88 o 39 3 0 911.08 1113.12 120.32 o 0 4 0 18622.23 19008.52 404.78 o 2 4 0 62.25 105.14 14.24 o 4 4 0 1080.85 1097.13 25.20 o 6 4 0 1741.85 1566.61 31.57 o 8 4 0 2.16 -13.17 13.17 o 10 4 0 3030.36 2914.45 51.37 o 12 4 0 10877.30 10436.57 160.89 o 14 4 0 4370.38 4372.40 67.08 o 16 4 0 1119.83 1059.13 26.80 o 18 4 0 1888.06 1799.83 35.35 o 20 4 0 1489.17 1388.83 43.13 o 22 4 0 524.21 525.04 32.95 o 24 4 0 3268.34 2974.62 148.03 o 26 4 0 267.47 342.79 36.11 o 28 4 0 955.10 935.81 37.69 o 30 4 0 449.40 516.22 46.49 o 32 4 0 184.42 230.07 56.79 o 34 4 0 93.36 126.99 32.76 o 36 4 0 493.64 575.33 40.14 o 38 4 0 1.17 12.50 40.25 o 1 5 0 426.10 434.49 17.87 o 3 5 0 33.92 74.43 15.21 o 5 5 0 270.61 332.32 20.08 o 7 5 0 542.72 513.76 26.48 o 9 5 0 1657.09 1531.68 33.92 o 11 5 0 505.07 552.28 28.67 o 13 5 0 612.99 571.97 28.29 o 15 5 0 0.37 4.34 21.38 o 17 5 0 67.20 129.24 22.63 o 19 5 0 55.57 24.54 27.33 o 21 5 0 8.22 70.05 29.25 o 23 5 0 42.50 56.30 37.76 o 25 5 0 107.31 35.69 33.34 o 27 5 0 325.90 397.93 42.59 o 29 5 0 52.44 58.52 33.06 o 31 5 0 162.85 208.92 44.95 o 33 5 0 226.08 258.27 36.63 o 35 5 0 0.20 65.92 57.79 o 0 6 0 56.47 73.96 24.05 o 2 6 0 679.65 644.99 35.91 o 4 6 0 486.79 621.74 37.42 o 6 6 0 10250.79 9266.62 211.70 o 8 6 0 48.56 90.01 24.32 o 10 6 0 2662.49 2394.91 56.74 o 12 6 0 702.82 748.83 32.10 o 14 6 0 372.12 379.41 40.83 o 16 6 0 21.37 61.78 26.65 o 18 6 0 1570.65 1410.61 136.96 o 20 6 0 679.95 637.19 71.14 o 22 6 0 53.79 77.49 44.25 o 24 6 0 333.15 455.67 44.70 o 26 6 0 916.47 956.22 61.31 o 28 6 0 7.21 43.16 39.89 o 30 6 0 2500.94 2535.89 108.14 o 1 7 0 156.65 214.63 26.34 o 3 7 0 5.17 16.09 28.25 o 5 7 0 187.32 167.43 40.69 o 7 7 0 105.86 64.83 37.07 o 9 7 0 0.16 7.98 30.50 o 11 7 0 152.49 88.90 34.46 o 13 7 0 50.44 10.34 37.80 o 15 7 0 514.88 487.97 71.19 o 17 7 0 299.22 404.72 58.78 o 19 7 0 6.25 41.72 43.24 o 21 7 0 239.28 378.22 62.15 o 23 7 0 25.77 1.10 56.75 o 25 7 0 23.51 23.31 54.98 o 27 7 0 13.03 60.55 65.14 o 0 8 0 464.40 464.61 72.99 o 2 8 0 911.79 831.19 59.45 o 4 8 0 483.79 442.82 43.73 o 6 8 0 1333.17 1221.97 66.99 o 8 8 0 435.21 536.26 96.44 o 10 8 0 164.95 275.02 56.82 o 12 8 0 1426.98 1380.15 60.98 o 14 8 0 4.72 59.08 35.52 o 16 8 0 0.03 54.74 36.28 o 18 8 0 230.21 316.91 51.15 o 20 8 0 32.65 177.08 45.67 o 1 9 0 231.87 245.79 55.26 o 3 9 0 608.53 597.74 52.13 o 5 9 0 4.97 23.19 71.43 o -41 1 1 472.84 492.62 60.42 o -39 1 1 14.06 1.90 30.85 o -37 1 1 9.37 82.12 29.19 o -35 1 1 64.19 75.18 28.17 o -33 1 1 242.75 317.27 37.41 o -31 1 1 343.70 356.22 26.44 o -29 1 1 3610.62 3176.18 57.06 o -27 1 1 819.78 865.42 25.11 o -25 1 1 6289.83 5808.02 76.41 o -23 1 1 1292.06 1279.88 25.94 o -21 1 1 24.84 43.47 9.84 o -19 1 1 3304.61 3130.52 38.16 o -17 1 1 4961.48 4398.81 48.99 o -15 1 1 275.69 284.70 15.06 o -13 1 1 4791.03 4930.48 51.94 o -11 1 1 7955.78 7696.91 82.57 o -9 1 1 19952.36 20170.94 222.89 o -7 1 1 2209.21 2443.61 32.32 o -5 1 1 41427.07 42274.34 1309.48 o -3 1 1 11876.33 12909.08 193.69 o -1 1 1 1810.05 1790.42 29.10 o 1 1 1 8995.84 8212.56 114.08 o 3 1 1 3175.62 2844.07 49.26 o 5 1 1 29174.69 28983.30 474.34 o 7 1 1 57534.76 59120.12 1270.69 o 9 1 1 2302.72 2293.66 35.32 o 11 1 1 2580.18 3286.10 48.03 o 13 1 1 3652.56 3630.94 53.12 o 15 1 1 267.97 374.14 12.63 o 17 1 1 205.56 263.19 16.63 o 19 1 1 529.01 509.10 13.86 o 21 1 1 666.31 700.14 18.44 o 23 1 1 3025.88 3085.81 40.91 o 25 1 1 67.96 70.50 14.54 o 27 1 1 1209.32 1249.74 35.31 o 29 1 1 0.07 14.39 17.69 o 31 1 1 2413.01 2332.48 63.34 o 33 1 1 932.05 942.48 38.44 o 35 1 1 19.61 51.50 28.20 o 37 1 1 51.03 124.40 30.62 o 39 1 1 0.18 41.75 38.54 o 41 1 1 118.44 179.08 49.41 o -40 2 1 109.26 158.55 39.99 o -38 2 1 366.17 453.80 60.46 o -36 2 1 141.13 226.59 38.25 o -34 2 1 140.38 149.50 34.65 o -32 2 1 479.46 621.12 40.63 o -30 2 1 365.67 474.20 28.90 o -28 2 1 758.01 684.93 29.97 o -26 2 1 1208.28 1163.68 30.91 o -24 2 1 94.19 273.20 14.93 o -22 2 1 554.63 549.45 18.87 o -20 2 1 627.13 640.26 19.06 o -18 2 1 1.27 11.52 12.30 o -16 2 1 5108.66 5215.38 76.09 o -14 2 1 26.93 1.68 9.62 o -12 2 1 1084.52 1027.14 21.01 o -10 2 1 1.11 14.59 10.01 o -8 2 1 2053.33 2211.13 38.29 o -6 2 1 1045.74 996.63 24.67 o -4 2 1 3824.58 3787.76 65.69 o -2 2 1 10435.24 10160.76 153.18 o 0 2 1 1552.72 1435.90 25.93 o 2 2 1 4813.93 4866.24 74.87 o 4 2 1 507.61 399.85 18.34 o 6 2 1 344.51 377.87 14.57 o 8 2 1 3662.34 3929.64 62.68 o 10 2 1 13070.03 14496.53 210.23 o 12 2 1 46.70 162.57 17.84 o 14 2 1 206.90 363.62 13.55 o 16 2 1 5.81 1.14 11.08 o 18 2 1 127.06 128.84 14.14 o 20 2 1 968.45 965.82 24.54 o 22 2 1 4681.21 4345.12 59.53 o 24 2 1 46.94 81.18 13.57 o 26 2 1 152.60 191.73 20.27 o 28 2 1 417.05 408.15 21.10 o 30 2 1 212.71 185.62 23.32 o 32 2 1 202.91 228.58 28.33 o 34 2 1 214.13 227.61 29.71 o 36 2 1 118.25 180.15 41.33 o 38 2 1 234.16 289.12 40.75 o 40 2 1 190.57 280.77 62.91 o -39 3 1 1.35 42.64 41.07 o -37 3 1 94.22 110.52 39.73 o -35 3 1 635.75 784.68 50.44 o -33 3 1 565.22 622.57 40.10 o -31 3 1 284.53 365.60 43.80 o -29 3 1 3278.96 3207.63 66.74 o -27 3 1 48.85 78.14 24.62 o -25 3 1 45.92 40.24 21.62 o -23 3 1 159.43 138.58 19.81 o -21 3 1 688.51 713.04 29.99 o -19 3 1 123.55 101.69 20.40 o -17 3 1 1111.38 968.07 23.70 o -15 3 1 4979.33 4869.19 72.32 o -13 3 1 0.17 25.28 11.28 o -11 3 1 1514.64 1464.30 29.61 o -9 3 1 3450.57 3682.14 60.00 o -7 3 1 315.34 325.75 17.63 o -5 3 1 38620.28 39100.23 716.99 o -3 3 1 5336.50 5922.50 100.29 o -1 3 1 25.97 18.83 9.33 o 1 3 1 2902.14 2457.93 37.86 o 3 3 1 611.95 595.58 20.02 o 5 3 1 1.29 -10.53 10.53 o 7 3 1 3672.18 3589.95 58.81 o 9 3 1 2418.28 1888.69 35.25 o 11 3 1 287.82 287.79 15.46 o 13 3 1 55.82 98.85 12.41 o 15 3 1 4104.84 4074.35 74.09 o 17 3 1 57.74 53.20 14.74 o 19 3 1 3622.46 3575.35 63.19 o 21 3 1 785.66 732.89 26.88 o 23 3 1 1077.99 967.98 32.82 o 25 3 1 621.04 666.06 29.09 o 27 3 1 472.45 524.08 24.85 o 29 3 1 876.42 927.16 34.07 o 31 3 1 3458.12 3414.08 70.66 o 33 3 1 76.43 90.81 28.02 o 35 3 1 1.70 12.03 30.82 o 37 3 1 309.70 332.10 47.87 o 39 3 1 375.11 370.12 58.77 o -38 4 1 60.21 125.24 35.47 o -36 4 1 125.91 137.76 48.29 o -34 4 1 583.30 678.00 39.19 o -32 4 1 229.11 287.42 40.61 o -30 4 1 14.05 107.77 38.23 o -28 4 1 0.12 6.98 28.76 o -26 4 1 21.55 72.31 32.75 o -24 4 1 5.34 6.31 30.92 o -22 4 1 458.53 496.91 64.42 o -20 4 1 2547.97 2342.26 56.64 o -18 4 1 1942.88 1862.80 35.92 o -16 4 1 500.72 575.35 29.04 o -14 4 1 3900.06 3733.81 58.81 o -12 4 1 38.20 96.46 15.26 o -10 4 1 813.46 746.64 24.69 o -8 4 1 1007.88 975.48 25.78 o -6 4 1 478.09 472.08 18.51 o -4 4 1 10.11 14.53 15.44 o -2 4 1 341.19 319.88 12.88 o 0 4 1 6256.25 6422.06 99.53 o 2 4 1 125.80 130.84 12.45 o 4 4 1 16.38 15.76 14.13 o 6 4 1 22.89 7.98 16.12 o 8 4 1 1497.57 1456.70 30.83 o 10 4 1 1479.04 1584.48 30.33 o 12 4 1 3236.91 3344.92 57.78 o 14 4 1 2776.88 2639.57 45.17 o 16 4 1 0.49 -2.72 14.33 o 18 4 1 1757.37 1696.29 41.76 o 20 4 1 37.43 92.55 27.92 o 22 4 1 0.99 -24.45 27.13 o 24 4 1 1561.96 1466.73 55.10 o 26 4 1 851.26 817.88 37.49 o 28 4 1 413.91 495.09 30.08 o 30 4 1 5.90 36.92 32.56 o 32 4 1 40.59 83.60 36.20 o 34 4 1 6.92 47.31 40.23 o 36 4 1 172.16 225.46 35.88 o -35 5 1 412.17 410.57 65.07 o -33 5 1 453.67 476.46 53.68 o -31 5 1 1066.77 1121.75 53.26 o -29 5 1 26.14 7.01 37.82 o -27 5 1 245.22 240.39 38.80 o -25 5 1 203.83 169.73 40.59 o -23 5 1 1436.50 1366.40 155.27 o -21 5 1 20.54 44.07 23.94 o -19 5 1 5.35 3.58 22.41 o -17 5 1 3978.96 3637.85 91.04 o -15 5 1 3.25 1.21 21.05 o -13 5 1 701.35 750.39 34.03 o -11 5 1 1844.04 1755.85 38.90 o -9 5 1 3201.39 2902.83 47.78 o -7 5 1 211.84 229.80 18.22 o -5 5 1 1520.98 1503.24 37.20 o -3 5 1 5759.56 5643.87 99.28 o -1 5 1 616.57 635.14 23.32 o 1 5 1 205.43 159.23 15.48 o 3 5 1 4409.92 4060.96 68.24 o 5 5 1 0.31 6.14 18.18 o 7 5 1 2287.72 2235.81 42.53 o 9 5 1 16.58 26.84 15.50 o 11 5 1 6556.44 5681.90 93.53 o 13 5 1 1888.34 1767.74 48.76 o 15 5 1 473.20 553.27 53.34 o 17 5 1 149.05 230.80 24.43 o 19 5 1 62.96 135.60 77.45 o 21 5 1 1261.99 1248.86 76.60 o 23 5 1 27.69 13.57 52.59 o 25 5 1 2.84 -9.80 32.07 o 27 5 1 1279.09 1223.21 97.97 o 29 5 1 189.33 244.34 52.45 o 31 5 1 155.83 137.91 35.27 o 33 5 1 58.18 98.68 35.03 o 35 5 1 88.13 190.43 46.25 o -30 6 1 67.25 109.43 37.71 o -28 6 1 231.81 286.00 42.71 o -26 6 1 1171.85 1123.51 63.24 o -24 6 1 47.46 47.33 32.31 o -22 6 1 9.70 33.48 31.09 o -20 6 1 511.95 614.37 51.37 o -18 6 1 625.90 670.56 33.17 o -16 6 1 182.22 182.52 36.07 o -14 6 1 80.04 47.18 25.23 o -12 6 1 115.30 62.39 29.14 o -10 6 1 56.07 99.43 19.86 o -8 6 1 267.88 340.77 23.30 o -6 6 1 5397.00 4897.20 99.79 o -4 6 1 1690.09 1537.55 43.89 o -2 6 1 1024.14 957.27 35.13 o 0 6 1 676.34 633.86 25.63 o 2 6 1 43.17 72.83 21.85 o 4 6 1 730.75 731.90 33.80 o 6 6 1 253.48 397.60 29.07 o 8 6 1 830.27 873.06 53.85 o 10 6 1 403.77 358.32 27.34 o 12 6 1 708.04 631.63 34.46 o 14 6 1 140.88 152.50 32.72 o 16 6 1 200.13 164.39 35.07 o 18 6 1 265.07 251.29 30.09 o 20 6 1 336.08 396.64 47.62 o 22 6 1 117.43 194.46 45.72 o 24 6 1 100.42 126.22 45.81 o 26 6 1 517.03 599.00 63.44 o 28 6 1 237.35 236.24 43.13 o 30 6 1 192.43 196.95 51.08 o -27 7 1 86.24 132.92 43.84 o -25 7 1 27.54 5.23 54.55 o -23 7 1 192.23 370.59 76.37 o -21 7 1 525.15 483.98 53.38 o -19 7 1 302.77 287.12 78.13 o -17 7 1 59.98 63.29 42.21 o -15 7 1 745.51 793.12 56.47 o -13 7 1 191.84 168.70 33.79 o -11 7 1 393.92 428.09 50.59 o -9 7 1 256.27 323.72 53.61 o -7 7 1 237.83 279.15 39.51 o -5 7 1 27.76 75.96 29.54 o -3 7 1 2.88 28.12 27.83 o -1 7 1 729.46 702.58 43.20 o 1 7 1 6013.53 5602.10 131.64 o 3 7 1 394.78 454.72 33.99 o 5 7 1 648.85 586.67 39.63 o 7 7 1 216.20 219.69 39.30 o 9 7 1 1350.45 1238.88 54.28 o 11 7 1 591.67 577.97 39.61 o 13 7 1 24.48 26.86 33.77 o 15 7 1 1140.17 956.98 44.93 o 17 7 1 1.96 39.88 29.62 o 19 7 1 945.49 955.44 69.04 o 21 7 1 6.84 220.25 229.38 o 23 7 1 276.27 318.50 55.63 o 25 7 1 564.13 579.87 91.14 o -20 8 1 39.17 138.11 41.29 o -18 8 1 446.10 530.15 70.03 o -16 8 1 1427.50 1308.14 61.55 o -14 8 1 1069.56 1062.44 59.00 o -12 8 1 150.67 198.72 36.02 o -10 8 1 20.55 38.29 36.06 o -8 8 1 61.21 96.31 34.00 o -6 8 1 62.24 147.53 39.08 o -4 8 1 611.17 587.73 39.50 o -2 8 1 2.50 29.45 29.84 o 0 8 1 24.98 34.51 42.88 o 2 8 1 175.37 205.70 33.12 o 4 8 1 3.37 5.49 31.22 o 6 8 1 294.60 373.51 82.00 o 8 8 1 675.72 633.76 44.26 o 10 8 1 619.20 671.46 43.98 o 12 8 1 401.52 379.76 39.57 o 14 8 1 73.43 83.32 55.61 o 16 8 1 98.66 179.29 39.00 o 18 8 1 385.73 452.37 38.04 o -5 9 1 2.61 67.00 41.60 o -3 9 1 1156.38 1129.30 80.32 o -1 9 1 56.75 113.27 50.66 o 1 9 1 417.85 489.78 58.26 o 3 9 1 130.68 150.28 33.01 o 5 9 1 122.19 189.07 73.37 o -42 0 2 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