#------------------------------------------------------------------------------ #$Date: 2021-04-27 08:01:49 +0300 (Tue, 27 Apr 2021) $ #$Revision: 264571 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022365.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_2022365 _cell_angle_alpha 90.000 _cell_angle_beta 116.982 _cell_angle_gamma 90.000 _cell_length_a 14.7589 _cell_length_b 14.0445 _cell_length_c 14.7141 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file yd3016Complex-3sup4.hkl _cod_data_source_block Complex-3 _shelx_title ' npr17019/lt/venture in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.84 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3221.32 3129.10 149.87 o 3 0 0 91713.47 87710.66 4024.64 o 4 0 0 8099.34 7923.40 379.48 o 5 0 0 1100.22 1333.25 89.34 o 6 0 0 541.55 508.28 59.51 o 7 0 0 125.45 133.05 35.45 o 8 0 0 1177.92 1323.09 148.31 o 9 0 0 3568.50 3592.46 212.29 o 10 0 0 4730.34 4961.41 283.81 o 11 0 0 67.62 136.64 58.59 o 13 0 0 3090.38 3113.69 313.11 o 14 0 0 1338.93 1449.27 207.82 o 15 0 0 323.87 277.40 133.67 o 16 0 0 208.44 203.42 89.94 o 17 0 0 4.56 -142.82 96.13 o 2 1 0 5347.83 4944.46 161.93 o 3 1 0 6372.39 6253.01 206.90 o 4 1 0 30176.09 28998.38 914.14 o 5 1 0 1078.38 1021.60 61.11 o 6 1 0 1940.65 2067.23 88.89 o 7 1 0 18967.79 19733.57 642.00 o 8 1 0 4922.74 5082.25 192.79 o 9 1 0 2928.05 2826.83 125.64 o 10 1 0 538.75 601.40 55.30 o 11 1 0 44.99 51.56 27.35 o 12 1 0 1126.49 1340.99 128.71 o 13 1 0 422.09 414.47 82.49 o 14 1 0 1304.48 1334.35 100.42 o 15 1 0 318.88 143.85 72.73 o 16 1 0 5094.36 5113.46 241.65 o 17 1 0 31.22 -48.09 130.92 o 1 2 0 8151.98 8105.53 229.26 o 2 2 0 372.77 423.50 21.09 o 3 2 0 38342.65 36719.13 1147.15 o 4 2 0 2.60 11.93 15.29 o 5 2 0 7011.76 7243.05 246.83 o 6 2 0 2134.32 2014.12 87.75 o 7 2 0 21.70 61.88 18.65 o 8 2 0 440.34 456.80 43.59 o 9 2 0 2411.63 2366.19 110.51 o 10 2 0 961.74 915.26 64.04 o 11 2 0 147.15 216.04 40.37 o 12 2 0 1610.28 1632.77 99.24 o 13 2 0 869.62 1120.01 98.82 o 14 2 0 240.48 221.55 50.56 o 15 2 0 242.46 321.81 72.26 o 16 2 0 952.30 1059.83 117.47 o 1 3 0 9277.53 9692.17 233.60 o 2 3 0 4807.55 5112.97 137.05 o 3 3 0 530.76 609.92 29.53 o 4 3 0 6557.32 6431.25 250.68 o 5 3 0 1370.01 1469.49 66.43 o 6 3 0 51.53 31.57 13.94 o 7 3 0 5295.23 5220.35 192.52 o 8 3 0 4226.45 4394.42 171.39 o 9 3 0 200.18 268.76 36.40 o 10 3 0 727.47 711.55 60.16 o 11 3 0 320.46 254.44 41.76 o 12 3 0 99.12 88.53 36.55 o 13 3 0 261.48 240.00 57.57 o 14 3 0 3.23 -17.68 31.70 o 15 3 0 339.94 360.06 79.47 o 16 3 0 1493.82 1332.60 141.11 o 0 4 0 8.27 16.91 17.31 o 1 4 0 404.86 469.15 20.80 o 2 4 0 63.88 59.29 10.04 o 3 4 0 6814.39 6607.40 194.97 o 4 4 0 39.54 30.27 14.04 o 5 4 0 1408.46 1446.62 61.35 o 6 4 0 5884.72 5942.82 211.88 o 7 4 0 25.53 56.68 16.86 o 8 4 0 38.85 48.99 19.52 o 9 4 0 4738.79 4975.83 194.21 o 10 4 0 2.17 -18.94 17.48 o 11 4 0 318.01 329.57 71.85 o 12 4 0 182.85 196.12 37.97 o 13 4 0 81.75 121.75 43.45 o 14 4 0 39.83 56.81 39.29 o 15 4 0 208.92 272.72 73.77 o 16 4 0 1009.15 1084.99 128.55 o 1 5 0 1564.32 1661.73 53.64 o 2 5 0 5023.47 5324.54 150.39 o 3 5 0 299.75 301.18 24.47 o 4 5 0 2.10 1.99 10.47 o 5 5 0 2720.23 2915.60 100.13 o 6 5 0 425.07 535.66 34.30 o 7 5 0 86.86 122.66 19.21 o 8 5 0 830.73 857.82 50.52 o 9 5 0 20.07 55.57 20.65 o 10 5 0 41.28 51.36 25.71 o 11 5 0 0.66 11.46 24.40 o 12 5 0 288.94 246.60 45.75 o 13 5 0 175.62 227.82 48.31 o 14 5 0 4.14 51.91 33.55 o 15 5 0 1180.51 1127.91 124.08 o 16 5 0 27.66 29.31 53.59 o 0 6 0 1.43 189.51 38.72 o 1 6 0 33.88 56.93 13.90 o 2 6 0 1859.73 2019.98 73.04 o 3 6 0 1.28 20.72 9.07 o 4 6 0 4.08 -3.35 18.77 o 5 6 0 34.66 37.58 11.77 o 6 6 0 1231.02 1342.96 58.83 o 7 6 0 511.55 486.66 40.69 o 8 6 0 279.30 339.05 38.24 o 9 6 0 592.91 724.90 49.69 o 10 6 0 386.07 355.34 40.83 o 11 6 0 268.98 275.25 38.02 o 12 6 0 920.20 851.75 63.78 o 13 6 0 73.35 66.96 34.70 o 14 6 0 245.03 292.78 56.54 o 15 6 0 1.45 -60.79 40.53 o 16 6 0 105.64 106.49 53.57 o 1 7 0 0.28 -2.66 7.94 o 2 7 0 1140.50 1227.46 47.59 o 3 7 0 140.67 150.22 16.22 o 4 7 0 635.58 645.64 39.21 o 5 7 0 5849.61 6105.05 215.16 o 6 7 0 1424.27 1396.18 52.52 o 7 7 0 530.98 540.17 44.80 o 8 7 0 19.93 36.09 16.71 o 9 7 0 2365.86 2271.13 97.48 o 10 7 0 1.05 18.25 21.52 o 11 7 0 4.13 10.82 20.73 o 12 7 0 16.51 29.95 26.21 o 13 7 0 12.20 -35.68 27.22 o 14 7 0 0.07 4.29 36.41 o 15 7 0 946.59 822.03 93.31 o 0 8 0 5770.04 5483.77 360.64 o 1 8 0 440.68 442.28 27.57 o 2 8 0 6.64 2.40 8.73 o 3 8 0 1611.73 1472.22 64.93 o 4 8 0 0.95 3.59 10.65 o 5 8 0 964.86 1048.00 60.55 o 6 8 0 21.38 41.86 15.40 o 7 8 0 3846.31 3740.54 114.03 o 8 8 0 317.65 347.41 38.95 o 9 8 0 133.07 164.81 38.04 o 10 8 0 116.02 89.71 26.65 o 11 8 0 647.16 746.63 72.04 o 12 8 0 1.16 31.95 24.56 o 13 8 0 1757.46 1885.72 116.52 o 14 8 0 52.25 54.97 38.75 o 15 8 0 0.11 19.43 77.44 o 1 9 0 6178.69 6738.47 194.08 o 2 9 0 0.99 -5.95 13.69 o 3 9 0 1088.83 1113.42 56.73 o 4 9 0 2334.36 2176.32 102.56 o 5 9 0 308.33 313.81 30.64 o 6 9 0 124.69 185.16 27.12 o 7 9 0 895.09 965.04 61.27 o 8 9 0 203.54 193.60 35.41 o 9 9 0 2688.12 2715.61 92.24 o 10 9 0 1257.26 1285.40 70.83 o 11 9 0 434.47 481.26 65.27 o 12 9 0 309.25 362.27 66.20 o 13 9 0 672.08 729.99 75.88 o 14 9 0 1.16 40.32 40.88 o 0 10 0 12854.42 13010.93 511.49 o 1 10 0 228.31 270.97 28.95 o 2 10 0 25.15 37.49 17.07 o 3 10 0 535.34 521.74 40.11 o 4 10 0 802.71 761.83 56.71 o 5 10 0 451.65 474.17 48.59 o 6 10 0 310.49 389.35 35.61 o 7 10 0 588.47 570.18 47.46 o 8 10 0 988.42 1013.75 66.97 o 9 10 0 793.40 684.79 69.43 o 10 10 0 73.97 115.24 36.31 o 11 10 0 61.82 87.48 53.52 o 12 10 0 146.68 206.34 48.21 o 13 10 0 720.97 509.81 85.61 o 14 10 0 40.83 2.68 39.98 o 1 11 0 654.73 694.06 52.97 o 2 11 0 147.62 139.41 20.91 o 3 11 0 831.95 952.96 65.63 o 4 11 0 290.15 359.63 44.97 o 5 11 0 136.08 167.30 46.71 o 6 11 0 124.26 159.62 35.80 o 7 11 0 2886.18 2958.65 159.82 o 8 11 0 207.93 232.49 34.72 o 9 11 0 3.40 -20.67 23.75 o 10 11 0 2296.79 2387.37 129.12 o 11 11 0 7.59 43.26 36.47 o 12 11 0 375.12 448.60 76.89 o 13 11 0 1783.26 1784.42 214.73 o 0 12 0 5495.90 5523.35 433.04 o 1 12 0 2330.00 2425.49 105.73 o 2 12 0 223.29 214.11 33.98 o 3 12 0 4406.39 4578.19 165.68 o 4 12 0 353.17 423.68 47.29 o 5 12 0 1675.32 1661.98 97.31 o 6 12 0 3094.66 3139.39 150.34 o 7 12 0 172.74 153.04 41.89 o 8 12 0 105.81 75.04 40.35 o 9 12 0 2092.64 2022.62 117.28 o 10 12 0 27.98 42.06 34.69 o 11 12 0 605.90 555.54 79.08 o 12 12 0 355.69 322.16 80.49 o 1 13 0 157.26 162.80 28.44 o 2 13 0 8.48 -15.75 16.00 o 3 13 0 2262.81 2312.24 103.68 o 4 13 0 1011.89 1103.53 76.88 o 5 13 0 1149.20 1177.35 87.22 o 6 13 0 33.60 75.55 30.49 o 7 13 0 2202.97 2363.72 132.28 o 8 13 0 1491.20 1351.39 101.36 o 9 13 0 1054.88 1105.33 96.40 o 10 13 0 1397.40 1190.72 103.87 o 11 13 0 628.15 629.48 84.46 o 0 14 0 3242.81 3183.41 197.78 o 1 14 0 764.37 751.77 58.39 o 2 14 0 23.25 33.98 25.14 o 3 14 0 3173.23 3188.71 150.36 o 4 14 0 29.30 34.03 28.18 o 5 14 0 651.57 751.73 71.05 o 6 14 0 2166.87 2214.93 129.64 o 7 14 0 732.51 800.26 88.51 o 8 14 0 31.91 -3.51 41.26 o 9 14 0 2218.40 2046.07 138.10 o 10 14 0 651.46 646.21 84.57 o 1 15 0 799.89 813.56 68.85 o 2 15 0 819.82 707.59 72.69 o 3 15 0 2020.76 2037.25 114.81 o 4 15 0 2670.86 2427.90 243.64 o 5 15 0 1510.91 1566.55 118.67 o 6 15 0 15.40 -21.21 38.45 o 7 15 0 1776.03 1860.29 136.51 o 8 15 0 159.92 176.53 80.13 o 9 15 0 105.04 126.40 59.14 o 0 16 0 2586.88 2759.60 183.46 o 1 16 0 612.45 637.78 59.07 o 2 16 0 114.50 78.82 35.15 o 3 16 0 1208.31 1214.81 230.44 o 4 16 0 0.37 -25.18 60.53 o 5 16 0 17.53 1.60 49.01 o 6 16 0 1176.51 1159.65 101.58 o 7 16 0 560.84 530.19 93.29 o 8 16 0 135.99 46.23 57.73 o 1 17 0 626.20 581.03 68.47 o 2 17 0 603.09 622.84 74.68 o 3 17 0 310.29 197.78 191.34 o 4 17 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21.01 25.46 o 12 3 1 280.72 245.83 53.55 o 13 3 1 4.32 -59.07 39.38 o 14 3 1 239.22 206.88 74.01 o 15 3 1 1236.68 1282.34 109.03 o 16 3 1 214.98 111.04 87.33 o -17 4 1 996.40 795.51 110.78 o -16 4 1 746.67 1011.31 123.92 o -15 4 1 808.23 833.54 82.55 o -14 4 1 1053.19 1240.94 93.15 o -13 4 1 648.59 593.33 76.86 o -12 4 1 0.00 16.22 27.39 o -11 4 1 1028.48 986.58 104.21 o -10 4 1 3710.35 3889.22 173.11 o -9 4 1 1309.91 1332.38 74.57 o -8 4 1 1512.97 1419.80 66.08 o -7 4 1 15749.05 14810.52 437.48 o -6 4 1 183.50 166.54 21.30 o -5 4 1 278.81 357.45 26.58 o -4 4 1 16498.19 15814.09 453.94 o -3 4 1 74.47 88.89 15.28 o -2 4 1 752.29 794.12 40.73 o -1 4 1 393.61 478.11 24.45 o 0 4 1 7034.44 7083.76 165.34 o 1 4 1 198.99 209.62 12.94 o 2 4 1 248.48 225.53 16.03 o 3 4 1 6670.59 6560.45 197.71 o 4 4 1 150.79 168.74 21.58 o 5 4 1 691.52 501.89 43.61 o 6 4 1 6358.33 5793.46 208.47 o 7 4 1 33.36 32.95 17.58 o 8 4 1 717.92 730.50 53.94 o 9 4 1 5837.63 5467.18 212.37 o 10 4 1 1201.29 1267.59 96.12 o 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