#------------------------------------------------------------------------------ #$Date: 2022-06-11 02:51:51 +0100 (Sat, 11 Jun 2022) $ #$Revision: 275971 $ #$URL: svn://www.crystallography.net/cod/hkl/2/24/41/2244115.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_2244115 _cell_angle_alpha 90.000 _cell_angle_beta 114.879 _cell_angle_gamma 90.000 _cell_length_a 16.4968 _cell_length_b 14.8697 _cell_length_c 16.1836 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7903 _cod_data_source_file hb8020Isup2.hkl _cod_data_source_block I _shelx_title ' CL_MJW2_109C7_1_0m in Cc No9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 479.36 _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' 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 6 0 -20 563.36 829.10 68.91 o 8 0 -20 29.35 37.67 48.37 o 10 0 -20 27.90 136.82 69.31 o 12 0 -20 25.23 -10.46 55.48 o 5 1 -20 66.04 155.81 53.25 o 7 1 -20 189.55 323.17 43.97 o 9 1 -20 16.99 14.68 35.22 o 11 1 -20 5.17 34.89 42.36 o 6 2 -20 114.33 237.53 44.34 o 8 2 -20 319.42 417.29 46.96 o 10 2 -20 119.83 137.67 43.03 o 12 2 -20 13.46 58.23 48.61 o 7 3 -20 55.60 159.63 40.24 o 9 3 -20 151.00 247.23 42.80 o 11 3 -20 94.51 156.38 49.78 o 8 4 -20 133.98 228.20 63.80 o 3 1 -19 24.76 38.00 31.31 o 5 1 -19 386.26 439.23 38.36 o 7 1 -19 42.48 29.48 40.01 o 9 1 -19 39.08 96.21 38.49 o 11 1 -19 107.40 61.31 36.83 o 13 1 -19 45.87 47.42 44.03 o 15 1 -19 32.26 30.28 41.45 o 2 2 -19 268.18 264.78 42.50 o 4 2 -19 23.51 100.19 45.92 o 6 2 -19 2.22 -16.34 31.47 o 8 2 -19 79.55 158.28 36.78 o 10 2 -19 12.37 21.12 65.38 o 12 2 -19 3.96 -35.14 50.63 o 14 2 -19 17.33 12.90 39.44 o 3 3 -19 218.63 153.69 47.59 o 5 3 -19 56.31 64.71 34.41 o 7 3 -19 36.35 65.10 38.24 o 9 3 -19 30.46 7.07 36.17 o 11 3 -19 62.42 21.46 60.15 o 13 3 -19 129.82 190.33 48.17 o 4 4 -19 30.53 1.10 46.76 o 6 4 -19 54.35 29.17 37.18 o 8 4 -19 8.80 42.04 34.01 o 10 4 -19 222.94 192.69 43.79 o 12 4 -19 120.83 159.36 46.29 o 5 5 -19 60.72 13.08 34.75 o 7 5 -19 128.95 158.12 37.55 o 9 5 -19 86.91 256.58 68.70 o 11 5 -19 11.08 6.35 43.63 o 13 5 -19 153.75 199.02 51.77 o 6 6 -19 171.70 181.89 44.83 o 8 6 -19 96.95 170.74 47.30 o 10 6 -19 43.94 -5.84 56.57 o 0 0 -18 103.21 59.70 53.25 o 2 0 -18 91.22 183.07 83.69 o 4 0 -18 71.32 158.80 42.76 o 6 0 -18 308.72 430.75 61.21 o 8 0 -18 408.54 518.05 50.78 o 10 0 -18 547.68 581.59 66.50 o 12 0 -18 221.69 197.06 119.00 o 14 0 -18 88.25 140.30 69.31 o 16 0 -18 32.97 23.45 52.10 o -1 1 -18 4.83 -37.89 37.89 o 1 1 -18 18.24 13.42 43.07 o 3 1 -18 45.56 18.25 28.17 o 5 1 -18 840.59 906.53 48.83 o 7 1 -18 110.43 198.95 31.06 o 9 1 -18 35.30 65.22 38.17 o 11 1 -18 81.09 70.42 33.89 o 13 1 -18 263.91 292.43 49.65 o 15 1 -18 38.89 37.18 38.09 o 0 2 -18 0.42 -8.72 41.65 o 2 2 -18 133.26 169.69 35.38 o 4 2 -18 41.42 63.88 35.20 o 6 2 -18 24.59 79.42 30.65 o 8 2 -18 58.05 31.76 36.39 o 10 2 -18 248.33 200.51 45.30 o 12 2 -18 98.72 100.69 49.93 o 14 2 -18 17.76 36.26 35.70 o 16 2 -18 47.87 18.08 37.87 o 1 3 -18 55.53 68.43 38.20 o 3 3 -18 70.47 42.68 35.90 o 5 3 -18 176.07 178.91 44.58 o 7 3 -18 65.59 48.13 31.50 o 9 3 -18 10.76 0.60 33.68 o 11 3 -18 87.88 79.07 56.24 o 13 3 -18 296.18 380.10 62.77 o 15 3 -18 16.50 13.60 41.62 o 0 4 -18 26.98 119.00 57.33 o 2 4 -18 53.74 49.24 38.53 o 4 4 -18 135.72 155.14 34.77 o 6 4 -18 80.77 136.37 34.43 o 8 4 -18 21.01 -5.72 29.81 o 10 4 -18 63.88 84.68 36.38 o 12 4 -18 98.83 92.19 37.15 o 14 4 -18 19.36 12.42 35.41 o 1 5 -18 418.33 478.44 50.87 o 3 5 -18 247.64 199.70 42.20 o 5 5 -18 24.03 29.34 57.46 o 7 5 -18 134.80 139.30 34.12 o 9 5 -18 6.32 39.15 35.76 o 11 5 -18 117.75 141.14 53.53 o 13 5 -18 131.44 169.09 42.12 o 15 5 -18 283.82 274.74 46.23 o 2 6 -18 72.81 37.47 44.22 o 4 6 -18 6.94 8.80 34.00 o 6 6 -18 18.42 15.25 36.60 o 8 6 -18 202.02 264.59 43.00 o 10 6 -18 50.89 23.30 50.23 o 12 6 -18 156.36 146.92 43.83 o 14 6 -18 375.42 402.35 51.20 o 3 7 -18 94.23 135.45 93.84 o 5 7 -18 27.85 68.83 35.01 o 7 7 -18 206.46 201.38 43.00 o 9 7 -18 305.04 471.91 54.82 o 11 7 -18 115.45 101.60 47.97 o 13 7 -18 62.18 91.14 37.62 o 4 8 -18 52.94 42.09 36.29 o 6 8 -18 37.20 78.92 35.87 o 8 8 -18 136.32 163.32 61.93 o 10 8 -18 37.94 90.56 46.84 o -3 1 -17 191.68 197.47 38.55 o -1 1 -17 7.79 18.63 35.55 o 1 1 -17 58.89 72.57 30.30 o 3 1 -17 171.35 180.50 32.12 o 5 1 -17 25.49 57.71 28.52 o 7 1 -17 198.72 256.80 32.04 o 9 1 -17 61.48 56.76 27.03 o 11 1 -17 93.64 103.57 27.17 o 13 1 -17 19.02 -23.52 27.46 o 15 1 -17 60.60 44.20 34.93 o 17 1 -17 85.93 75.33 51.86 o -2 2 -17 112.33 59.45 45.30 o 0 2 -17 6.85 -15.96 35.11 o 2 2 -17 85.85 109.47 31.79 o 4 2 -17 40.80 13.35 24.79 o 6 2 -17 0.61 -22.86 22.86 o 8 2 -17 1.17 -24.95 24.95 o 10 2 -17 467.95 483.44 45.30 o 12 2 -17 198.49 188.24 31.87 o 14 2 -17 224.96 179.42 36.83 o 16 2 -17 139.02 87.67 42.76 o -1 3 -17 89.45 114.06 39.01 o 1 3 -17 125.24 36.52 39.74 o 3 3 -17 579.82 616.38 41.13 o 5 3 -17 171.82 199.76 32.11 o 7 3 -17 191.00 203.95 32.52 o 9 3 -17 70.23 57.64 28.67 o 11 3 -17 305.22 307.09 35.66 o 13 3 -17 318.79 311.48 36.54 o 15 3 -17 177.98 134.92 37.79 o 17 3 -17 33.88 17.86 43.79 o -2 4 -17 74.31 75.99 35.88 o 0 4 -17 4.53 -50.63 50.63 o 2 4 -17 371.52 344.04 37.10 o 4 4 -17 56.55 66.95 30.14 o 6 4 -17 1.30 4.69 27.51 o 8 4 -17 20.83 69.43 31.27 o 10 4 -17 93.17 117.52 33.89 o 12 4 -17 411.39 293.87 48.04 o 14 4 -17 349.24 422.63 38.86 o 16 4 -17 91.34 151.71 46.43 o -1 5 -17 212.52 157.09 49.65 o 1 5 -17 29.83 30.32 35.62 o 3 5 -17 20.40 -23.95 38.12 o 5 5 -17 183.90 122.05 36.58 o 7 5 -17 58.71 68.44 33.33 o 9 5 -17 168.61 100.57 52.06 o 11 5 -17 90.37 116.48 32.73 o 13 5 -17 496.10 483.98 43.15 o 15 5 -17 133.99 140.55 32.25 o 0 6 -17 24.24 79.75 40.41 o 2 6 -17 119.59 92.21 42.52 o 4 6 -17 258.25 376.54 43.35 o 6 6 -17 11.66 -8.64 29.69 o 8 6 -17 221.16 289.82 35.53 o 10 6 -17 13.43 -10.47 38.84 o 12 6 -17 74.25 33.89 34.19 o 14 6 -17 220.24 395.31 42.04 o 1 7 -17 12.97 139.03 56.97 o 3 7 -17 48.36 46.44 67.04 o 5 7 -17 51.87 58.00 34.50 o 7 7 -17 34.27 18.04 30.32 o 9 7 -17 13.01 45.44 40.13 o 11 7 -17 51.27 73.77 39.33 o 13 7 -17 107.74 161.89 40.31 o 15 7 -17 66.79 79.02 40.04 o 2 8 -17 195.47 258.32 44.06 o 4 8 -17 103.31 149.30 43.34 o 6 8 -17 24.62 2.71 57.38 o 8 8 -17 111.88 144.82 54.34 o 10 8 -17 16.34 -44.38 44.38 o 12 8 -17 166.12 252.43 41.19 o 14 8 -17 51.98 -0.27 38.13 o 3 9 -17 56.31 115.64 46.74 o 5 9 -17 49.17 19.58 38.08 o 7 9 -17 70.55 110.00 61.77 o 9 9 -17 35.39 -27.48 42.52 o 11 9 -17 4.42 9.49 55.11 o 6 10 -17 119.10 186.79 45.23 o 8 10 -17 24.99 -24.34 47.30 o 10 10 -17 13.16 -36.14 46.45 o -4 0 -16 112.80 175.62 47.20 o -2 0 -16 0.81 -59.09 65.38 o 0 0 -16 531.82 611.07 65.63 o 2 0 -16 290.17 293.44 41.76 o 4 0 -16 1391.93 1267.34 63.76 o 6 0 -16 140.41 163.94 34.62 o 8 0 -16 2351.44 2636.99 107.08 o 10 0 -16 1824.56 1802.14 71.96 o 12 0 -16 55.16 43.44 48.94 o 14 0 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862.06 57.37 o 13 3 -16 145.41 155.13 29.19 o 15 3 -16 215.53 174.88 37.18 o 17 3 -16 7.55 19.79 35.66 o -4 4 -16 2.21 -8.97 34.25 o -2 4 -16 155.06 152.45 34.82 o 0 4 -16 105.93 15.73 28.94 o 2 4 -16 185.03 217.16 38.50 o 4 4 -16 10.91 -1.17 33.65 o 6 4 -16 673.51 643.40 67.96 o 8 4 -16 557.41 690.59 107.29 o 10 4 -16 64.20 73.22 26.56 o 12 4 -16 392.64 278.76 33.79 o 14 4 -16 172.24 217.49 35.79 o 16 4 -16 16.37 18.87 38.17 o -3 5 -16 2.62 33.29 34.80 o -1 5 -16 272.74 323.34 43.47 o 1 5 -16 83.58 73.00 33.33 o 3 5 -16 4.42 56.58 32.20 o 5 5 -16 345.66 400.86 35.99 o 7 5 -16 4.60 -24.21 24.21 o 9 5 -16 86.35 134.40 31.94 o 11 5 -16 63.14 51.40 26.62 o 13 5 -16 254.38 232.68 31.34 o 15 5 -16 124.54 138.08 33.15 o 17 5 -16 50.95 30.28 37.25 o -2 6 -16 73.48 91.15 38.20 o 0 6 -16 22.32 51.23 39.74 o 2 6 -16 47.62 110.28 34.70 o 4 6 -16 41.27 4.45 27.65 o 6 6 -16 11.63 -25.24 25.24 o 8 6 -16 63.58 66.02 31.70 o 10 6 -16 151.37 180.65 31.64 o 12 6 -16 40.29 34.09 25.75 o 14 6 -16 87.67 70.65 30.22 o 16 6 -16 109.36 44.16 31.88 o -1 7 -16 161.11 174.46 38.69 o 1 7 -16 36.59 90.85 36.17 o 3 7 -16 7.93 63.54 32.96 o 5 7 -16 36.78 28.33 31.58 o 7 7 -16 16.90 41.24 27.96 o 9 7 -16 120.45 94.57 30.85 o 11 7 -16 121.22 148.68 32.23 o 13 7 -16 60.41 64.72 40.94 o 15 7 -16 18.54 42.16 33.79 o 0 8 -16 161.81 116.66 47.29 o 2 8 -16 99.55 166.93 37.86 o 4 8 -16 14.05 89.90 32.23 o 6 8 -16 235.81 252.00 37.05 o 8 8 -16 55.89 -10.61 33.96 o 10 8 -16 12.90 46.04 34.70 o 12 8 -16 4.69 24.61 29.07 o 14 8 -16 14.97 -0.98 32.47 o 1 9 -16 249.08 276.71 51.74 o 3 9 -16 176.46 254.35 49.13 o 5 9 -16 34.19 44.80 31.56 o 7 9 -16 53.00 59.21 34.82 o 9 9 -16 14.58 15.47 33.45 o 11 9 -16 71.57 119.22 34.28 o 13 9 -16 28.94 52.23 37.92 o 2 10 -16 100.85 21.79 40.51 o 4 10 -16 255.46 354.14 53.54 o 6 10 -16 55.90 91.40 45.76 o 8 10 -16 66.63 86.31 75.84 o 10 10 -16 23.06 -3.00 47.99 o 12 10 -16 48.37 45.16 44.58 o 3 11 -16 29.40 19.66 48.76 o 5 11 -16 163.22 181.50 44.77 o 7 11 -16 58.45 -7.62 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3 -15 3278.36 3332.47 70.13 o 7 3 -15 868.26 882.25 77.76 o 9 3 -15 353.60 357.63 28.81 o 11 3 -15 356.00 340.60 33.06 o 13 3 -15 1117.54 1191.98 55.95 o 15 3 -15 47.85 30.65 31.53 o 17 3 -15 97.54 101.75 63.42 o -4 4 -15 40.16 45.69 35.90 o -2 4 -15 78.51 64.78 28.88 o 0 4 -15 315.62 254.90 30.91 o 2 4 -15 65.00 53.70 22.99 o 4 4 -15 34.40 67.46 24.43 o 6 4 -15 136.51 169.03 26.94 o 8 4 -15 178.09 248.05 24.19 o 10 4 -15 3.32 25.87 22.60 o 12 4 -15 291.43 322.50 32.82 o 14 4 -15 81.97 65.34 30.21 o 16 4 -15 146.65 199.04 37.86 o 18 4 -15 49.64 61.17 43.97 o -5 5 -15 53.26 34.94 39.40 o -3 5 -15 62.71 14.60 36.62 o -1 5 -15 79.87 107.87 29.92 o 1 5 -15 126.29 135.40 29.69 o 3 5 -15 419.76 370.39 37.49 o 5 5 -15 849.67 888.28 48.31 o 7 5 -15 156.63 171.35 31.18 o 9 5 -15 169.43 202.64 23.97 o 11 5 -15 228.97 270.34 35.48 o 13 5 -15 331.08 322.00 31.53 o 15 5 -15 16.35 15.71 27.17 o 17 5 -15 91.06 27.25 38.88 o -4 6 -15 51.92 61.74 38.76 o -2 6 -15 400.55 358.40 51.37 o 0 6 -15 868.66 949.39 111.74 o 2 6 -15 246.61 193.28 32.58 o 4 6 -15 124.24 90.54 28.55 o 6 6 -15 77.07 57.04 29.60 o 8 6 -15 108.14 111.87 24.42 o 10 6 -15 65.31 51.36 24.99 o 12 6 -15 46.56 13.95 25.14 o 14 6 -15 37.78 8.56 25.83 o 16 6 -15 209.67 199.96 36.26 o -3 7 -15 184.71 168.24 50.34 o -1 7 -15 11.83 23.67 33.62 o 1 7 -15 185.80 258.14 43.22 o 3 7 -15 514.54 561.58 43.08 o 5 7 -15 2.74 -24.52 24.52 o 7 7 -15 42.78 21.03 26.71 o 9 7 -15 23.62 23.81 24.50 o 11 7 -15 19.58 -7.43 25.29 o 13 7 -15 10.01 63.23 29.51 o 15 7 -15 108.71 136.48 38.28 o 17 7 -15 17.36 7.03 42.26 o -2 8 -15 10.33 9.90 51.39 o 0 8 -15 151.32 206.97 42.93 o 2 8 -15 2.42 -2.14 28.26 o 4 8 -15 170.89 174.31 42.13 o 6 8 -15 118.23 163.67 31.73 o 8 8 -15 283.18 242.82 33.55 o 10 8 -15 188.50 326.94 32.96 o 12 8 -15 68.72 66.49 30.52 o 14 8 -15 56.89 69.63 35.14 o 16 8 -15 1.65 51.60 36.76 o -1 9 -15 0.09 -32.45 32.45 o 1 9 -15 55.42 17.67 34.63 o 3 9 -15 123.09 112.94 35.66 o 5 9 -15 45.01 116.41 35.07 o 7 9 -15 25.08 105.30 84.61 o 9 9 -15 3.82 0.06 31.22 o 11 9 -15 88.52 77.63 30.14 o 13 9 -15 1.08 -31.25 31.25 o 15 9 -15 13.21 27.35 33.17 o 0 10 -15 29.83 79.62 46.10 o 2 10 -15 163.33 164.11 40.26 o 4 10 -15 0.31 4.24 33.18 o 6 10 -15 83.41 66.85 34.24 o 8 10 -15 27.05 -31.47 35.04 o 10 10 -15 37.55 9.38 30.00 o 12 10 -15 22.43 -43.41 43.41 o 14 10 -15 23.33 50.33 34.75 o 1 11 -15 163.51 120.51 42.45 o 3 11 -15 175.73 227.03 43.79 o 5 11 -15 279.03 169.95 40.64 o 7 11 -15 29.44 27.80 56.23 o 9 11 -15 94.66 92.57 34.74 o 11 11 -15 55.79 117.90 44.17 o 13 11 -15 1.51 -7.87 31.95 o 2 12 -15 21.71 -3.51 52.80 o 4 12 -15 415.63 455.36 50.27 o 6 12 -15 135.83 112.04 51.16 o 8 12 -15 77.89 84.69 38.72 o 10 12 -15 18.30 47.07 37.98 o -6 0 -14 151.08 105.42 43.07 o -4 0 -14 313.64 246.89 47.71 o -2 0 -14 1167.51 1077.31 60.36 o 0 0 -14 1679.74 1857.74 68.74 o 2 0 -14 5035.16 4129.91 118.31 o 4 0 -14 712.98 746.43 45.73 o 6 0 -14 3230.69 3152.47 80.47 o 8 0 -14 2789.94 2898.80 66.67 o 10 0 -14 1898.82 2102.61 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