#------------------------------------------------------------------------------ #$Date: 2021-04-27 08:01:49 +0300 (Tue, 27 Apr 2021) $ #$Revision: 264571 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022363.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_2022363 _cell_angle_alpha 91.454 _cell_angle_beta 106.989 _cell_angle_gamma 101.534 _cell_length_a 9.8113 _cell_length_b 9.8273 _cell_length_c 16.6898 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7211 _cod_data_source_file yd3016Complex-1sup2.hkl _cod_data_source_block Complex-1 _shelx_title ' DS-221 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 2 0 0 22277.52 23312.49 162.11 o 3 0 0 67.67 90.00 5.41 o 4 0 0 4.61 12.00 2.93 o 5 0 0 223.40 232.57 11.30 o 6 0 0 2431.02 2386.64 53.89 o 7 0 0 528.62 521.01 31.35 o 8 0 0 1063.71 1185.35 50.78 o 9 0 0 192.97 212.62 23.99 o 10 0 0 464.35 410.95 63.81 o 11 0 0 6.54 15.77 15.47 o -11 1 0 28.60 39.38 20.16 o -10 1 0 1401.80 1418.84 77.30 o -9 1 0 160.94 164.09 20.39 o -8 1 0 2785.77 2847.11 76.87 o -7 1 0 645.05 624.87 23.79 o -6 1 0 819.49 798.23 25.42 o -5 1 0 109.33 127.11 9.36 o -4 1 0 877.72 1029.40 21.52 o -3 1 0 20.93 17.81 3.94 o -2 1 0 7173.60 7347.35 49.79 o 1 1 0 581.56 582.50 9.46 o 2 1 0 6798.02 6956.36 44.97 o 3 1 0 2746.43 2988.97 35.30 o 4 1 0 675.36 755.97 20.50 o 5 1 0 1644.93 1554.04 40.26 o 6 1 0 3.11 18.54 8.96 o 7 1 0 654.02 675.65 41.06 o 8 1 0 365.49 371.19 29.57 o 9 1 0 200.52 173.06 23.06 o 10 1 0 75.62 119.27 20.01 o 11 1 0 308.51 368.54 55.46 o -12 2 0 107.31 126.69 44.74 o -11 2 0 1.56 1.26 11.65 o -10 2 0 309.87 290.35 36.18 o -9 2 0 50.58 60.31 17.97 o -8 2 0 1295.26 1368.26 67.20 o -7 2 0 1027.08 1023.69 45.97 o -6 2 0 111.67 120.76 12.51 o -5 2 0 2417.82 2393.12 47.22 o -4 2 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172.95 215.34 25.29 o 0 8 0 18.15 21.15 12.36 o 1 8 0 173.31 218.46 24.54 o 2 8 0 148.76 131.05 19.55 o 3 8 0 29.97 18.65 11.52 o 4 8 0 25.03 24.97 17.33 o 5 8 0 204.11 192.54 29.33 o 6 8 0 0.51 -18.61 12.64 o 7 8 0 325.94 349.91 42.26 o -10 9 0 161.34 194.97 62.04 o -9 9 0 28.44 10.98 29.24 o -8 9 0 12.46 32.63 19.15 o -7 9 0 319.85 334.12 42.58 o -6 9 0 62.79 145.42 27.28 o -5 9 0 659.75 629.13 46.03 o -4 9 0 4.55 11.31 14.86 o -3 9 0 666.91 725.05 65.49 o -2 9 0 168.59 191.38 24.58 o -1 9 0 59.63 61.45 15.82 o 0 9 0 166.67 208.94 35.75 o 1 9 0 1303.05 1360.17 62.56 o 2 9 0 12.06 30.15 12.92 o 3 9 0 344.67 411.05 34.95 o 4 9 0 214.67 259.69 34.23 o 5 9 0 3.04 8.47 11.42 o 6 9 0 58.54 38.86 21.14 o -9 10 0 333.35 324.87 79.18 o -8 10 0 102.87 157.48 32.65 o -7 10 0 1201.00 1283.71 84.28 o -6 10 0 0.75 -0.67 16.86 o -5 10 0 169.72 210.89 41.81 o -4 10 0 180.91 139.52 33.33 o -3 10 0 4.00 -1.70 10.87 o -2 10 0 748.88 772.54 50.15 o -1 10 0 0.30 11.23 11.63 o 0 10 0 682.08 708.73 46.81 o 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5695.98 138.85 o 4 -6 1 956.90 862.64 36.66 o 5 -6 1 1096.21 986.16 40.92 o 6 -6 1 156.35 183.88 29.04 o 7 -6 1 485.25 480.50 56.77 o 8 -6 1 146.13 201.65 38.16 o 9 -6 1 190.23 278.11 47.99 o 10 -6 1 69.76 129.36 38.98 o 11 -6 1 38.89 12.11 48.60 o -10 -5 1 22.03 25.78 17.48 o -9 -5 1 354.95 319.84 73.75 o -8 -5 1 15.76 -2.99 16.48 o -7 -5 1 662.34 685.49 51.12 o -6 -5 1 270.43 250.96 26.77 o -5 -5 1 1277.09 1280.88 45.97 o -4 -5 1 496.68 440.27 24.37 o -3 -5 1 220.39 226.75 14.42 o -2 -5 1 377.05 478.62 21.94 o -1 -5 1 6466.90 6341.74 106.75 o 0 -5 1 554.74 500.41 22.49 o 1 -5 1 2246.44 2264.89 55.64 o 2 -5 1 976.34 962.27 35.72 o 3 -5 1 1569.48 1606.29 45.26 o 4 -5 1 4026.65 4007.70 61.77 o 5 -5 1 8.32 61.23 22.57 o 6 -5 1 2517.73 2360.26 54.79 o 7 -5 1 1307.58 1389.85 87.06 o 8 -5 1 513.21 457.54 64.92 o 9 -5 1 882.99 904.83 77.75 o 10 -5 1 45.39 120.47 36.57 o 11 -5 1 0.13 70.01 27.63 o 12 -5 1 453.47 514.74 94.74 o -11 -4 1 162.80 204.82 58.78 o -10 -4 1 71.65 45.54 22.19 o -9 -4 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