data_2019842 _cell_angle_alpha 90.000 _cell_angle_beta 105.820 _cell_angle_gamma 90.000 _cell_length_a 23.2403 _cell_length_b 9.4869 _cell_length_c 10.7258 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8298 _cod_data_source_file ky3070IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 102MMD112 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.51 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 -2 0 -12 51.62 61.44 39.69 o 0 0 -12 37.17 43.50 33.17 o 2 0 -12 49.11 49.48 35.89 o 4 0 -12 117.88 110.37 44.04 o 6 0 -12 313.70 368.09 59.81 o 8 0 -12 322.70 376.79 59.26 o 10 0 -12 149.65 177.79 48.93 o 12 0 -12 25.30 43.50 31.54 o 14 0 -12 25.46 34.25 31.54 o 16 0 -12 10.54 39.69 29.36 o -1 1 -12 19.46 25.60 22.97 o 1 1 -12 34.32 22.04 22.43 o 3 1 -12 75.55 41.72 24.57 o 5 1 -12 49.96 54.16 26.28 o 7 1 -12 8.15 23.83 22.21 o 9 1 -12 44.14 43.08 24.74 o 11 1 -12 91.27 66.00 29.90 o 13 1 -12 59.65 99.33 28.02 o 15 1 -12 21.43 15.36 19.77 o 0 2 -12 67.50 74.68 28.55 o 2 2 -12 111.89 111.96 31.67 o 4 2 -12 152.36 135.96 33.21 o 6 2 -12 80.22 85.75 29.19 o 8 2 -12 86.19 103.21 38.88 o 10 2 -12 150.76 156.24 33.17 o 12 2 -12 100.90 81.56 26.90 o 14 2 -12 90.88 107.94 32.35 o 1 3 -12 8.91 26.18 22.06 o 3 3 -12 25.09 34.15 23.84 o 5 3 -12 13.76 7.31 19.39 o 7 3 -12 2.33 0.48 19.18 o 9 3 -12 1.46 8.35 19.72 o 11 3 -12 43.01 34.33 23.99 o 13 3 -12 5.96 21.75 29.90 o 6 4 -12 35.58 43.67 24.21 o 8 4 -12 48.46 76.68 26.33 o -7 1 -11 65.75 60.35 29.60 o -5 1 -11 16.55 33.91 23.22 o -3 1 -11 78.08 84.70 39.69 o -1 1 -11 72.15 120.98 32.29 o 1 1 -11 96.90 107.82 29.92 o 3 1 -11 193.18 148.99 32.83 o 5 1 -11 216.17 188.34 33.89 o 7 1 -11 29.78 42.91 23.69 o 9 1 -11 142.85 125.07 30.73 o 11 1 -11 95.68 110.13 27.49 o 13 1 -11 77.45 74.64 24.78 o 15 1 -11 142.50 132.12 28.98 o 17 1 -11 75.10 63.07 35.34 o 19 1 -11 15.14 -7.07 23.92 o -6 2 -11 41.14 45.23 24.14 o -4 2 -11 80.92 75.13 27.82 o -2 2 -11 319.05 317.47 41.65 o 0 2 -11 100.87 80.07 28.33 o 2 2 -11 44.11 45.60 24.98 o 4 2 -11 382.51 349.63 40.37 o 6 2 -11 844.44 758.63 53.61 o 8 2 -11 728.27 650.45 49.35 o 10 2 -11 235.26 213.95 39.15 o 12 2 -11 38.21 42.98 22.29 o 14 2 -11 322.11 336.01 55.46 o 16 2 -11 124.98 102.22 37.52 o 18 2 -11 61.43 63.96 26.91 o -5 3 -11 66.18 78.15 27.87 o -3 3 -11 179.93 191.73 36.11 o -1 3 -11 145.22 137.59 34.37 o 1 3 -11 51.67 49.50 25.16 o 3 3 -11 57.65 47.93 25.13 o 5 3 -11 56.56 45.86 24.36 o 7 3 -11 7.59 0.54 18.45 o 9 3 -11 35.17 34.33 21.05 o 11 3 -11 23.10 19.60 21.31 o 13 3 -11 113.30 127.77 42.41 o 15 3 -11 178.55 202.80 45.67 o 17 3 -11 126.96 113.91 29.22 o -2 4 -11 6.95 5.40 17.85 o 0 4 -11 7.27 12.75 20.88 o 2 4 -11 57.75 55.74 25.93 o 4 4 -11 66.46 50.09 24.69 o 6 4 -11 28.44 32.41 21.72 o 8 4 -11 47.45 50.72 24.80 o 10 4 -11 118.22 106.57 47.85 o 12 4 -11 6.22 -41.87 44.04 o 14 4 -11 1.53 22.68 19.21 o 16 4 -11 3.36 -6.07 17.80 o -1 5 -11 43.05 55.99 25.21 o 1 5 -11 32.33 39.86 22.60 o 3 5 -11 82.95 89.17 28.83 o 5 5 -11 26.45 31.80 23.37 o 7 5 -11 29.82 26.71 22.21 o 9 5 -11 46.24 51.65 34.25 o 11 5 -11 10.38 22.84 30.99 o 13 5 -11 26.93 47.85 29.36 o -10 0 -10 29.83 36.43 32.08 o -8 0 -10 36.20 51.11 37.52 o -6 0 -10 124.57 67.96 38.60 o -4 0 -10 148.37 134.84 47.30 o -2 0 -10 444.09 351.24 59.26 o 0 0 -10 690.65 575.79 67.42 o 2 0 -10 269.48 247.39 49.48 o 4 0 -10 32.64 33.17 29.90 o 6 0 -10 1282.18 1210.85 86.45 o 8 0 -10 180.10 126.14 39.15 o 10 0 -10 446.90 357.76 52.74 o 12 0 -10 673.14 608.96 61.98 o 14 0 -10 393.92 361.03 51.65 o 16 0 -10 281.86 233.25 44.58 o 18 0 -10 76.60 41.32 26.64 o -9 1 -10 15.77 23.91 23.61 o -7 1 -10 32.77 31.39 25.07 o -5 1 -10 107.58 91.82 29.54 o -3 1 -10 2.53 -9.27 19.66 o -1 1 -10 37.97 28.22 23.62 o 1 1 -10 46.22 30.84 21.52 o 3 1 -10 344.80 286.35 35.31 o 5 1 -10 114.72 85.18 25.90 o 7 1 -10 300.10 264.51 33.81 o 9 1 -10 109.58 88.08 25.37 o 11 1 -10 73.03 55.32 22.04 o 13 1 -10 66.07 58.79 17.51 o 15 1 -10 29.14 29.75 15.02 o 17 1 -10 51.14 57.85 21.52 o 19 1 -10 53.83 74.49 32.62 o 21 1 -10 4.33 29.36 26.10 o -10 2 -10 65.13 70.50 30.13 o -8 2 -10 165.50 209.64 37.87 o -6 2 -10 116.04 86.65 36.97 o -4 2 -10 44.01 80.05 27.67 o -2 2 -10 14.38 26.86 22.29 o 0 2 -10 5.22 -8.06 17.49 o 2 2 -10 214.17 183.23 31.50 o 4 2 -10 17.75 15.84 20.05 o 6 2 -10 91.58 65.55 23.62 o 8 2 -10 155.85 140.90 29.18 o 10 2 -10 119.66 86.69 25.95 o 12 2 -10 9.63 8.11 18.26 o 14 2 -10 24.43 44.76 16.61 o 16 2 -10 100.57 88.22 25.51 o 18 2 -10 55.81 57.53 23.38 o 20 2 -10 211.93 173.24 32.10 o 22 2 -10 103.58 91.34 37.52 o -9 3 -10 80.80 63.66 29.03 o -7 3 -10 23.44 31.08 23.97 o -5 3 -10 30.18 42.10 24.92 o -3 3 -10 15.44 18.96 21.15 o -1 3 -10 5.30 10.25 20.64 o 1 3 -10 100.45 98.37 28.38 o 3 3 -10 204.61 200.93 32.27 o 5 3 -10 152.11 136.19 31.50 o 7 3 -10 99.43 83.26 25.55 o 9 3 -10 87.03 71.30 24.52 o 11 3 -10 62.55 73.05 24.92 o 13 3 -10 18.10 -34.25 41.87 o 15 3 -10 3.11 7.29 16.86 o 17 3 -10 25.75 26.21 20.50 o 19 3 -10 45.85 61.50 23.64 o 21 3 -10 80.21 63.92 24.98 o -8 4 -10 48.29 38.30 24.69 o -6 4 -10 25.98 36.13 24.57 o -4 4 -10 11.63 -4.74 20.28 o -2 4 -10 153.58 154.40 34.98 o 0 4 -10 55.65 69.35 25.30 o 2 4 -10 276.67 240.83 35.69 o 4 4 -10 490.65 427.08 42.10 o 6 4 -10 1050.58 842.75 90.26 o 8 4 -10 484.85 418.14 40.32 o 10 4 -10 193.25 215.80 32.74 o 12 4 -10 43.84 54.91 33.17 o 14 4 -10 127.98 109.25 29.03 o 16 4 -10 70.18 47.92 26.37 o 18 4 -10 38.78 29.98 21.52 o 20 4 -10 80.39 71.82 26.45 o -5 5 -10 84.88 59.07 27.15 o -3 5 -10 110.71 111.02 33.05 o -1 5 -10 0.33 28.27 22.29 o 1 5 -10 8.48 13.40 21.52 o 3 5 -10 67.78 55.41 24.46 o 5 5 -10 13.91 5.63 19.98 o 7 5 -10 111.14 89.85 27.61 o 9 5 -10 10.83 11.42 27.19 o 11 5 -10 5.38 17.40 27.73 o 13 5 -10 8.73 10.39 18.19 o 15 5 -10 150.86 136.01 30.95 o 17 5 -10 29.79 28.25 20.93 o -2 6 -10 12.08 20.91 22.37 o 0 6 -10 59.22 51.84 25.18 o 2 6 -10 52.27 37.53 24.03 o 4 6 -10 14.02 8.59 18.29 o 6 6 -10 71.42 84.82 40.23 o 8 6 -10 112.70 132.12 44.58 o 10 6 -10 121.96 97.32 40.78 o 12 6 -10 99.05 94.06 39.15 o 14 6 -10 5.51 20.32 18.42 o 3 7 -10 81.97 91.32 29.36 o 5 7 -10 9.82 25.01 28.82 o 7 7 -10 72.59 92.43 39.15 o 9 7 -10 23.38 39.15 35.89 o -13 1 -9 64.89 103.38 32.28 o -11 1 -9 79.73 71.36 27.65 o -9 1 -9 1.47 -2.82 21.52 o -7 1 -9 183.04 143.25 33.06 o -5 1 -9 298.59 291.74 37.24 o -3 1 -9 175.01 162.88 32.35 o -1 1 -9 515.04 473.07 42.29 o 1 1 -9 169.09 141.97 30.55 o 3 1 -9 502.82 391.75 38.83 o 5 1 -9 17.49 13.11 20.16 o 7 1 -9 469.08 324.74 34.99 o 9 1 -9 35.20 41.22 20.72 o 11 1 -9 646.63 582.70 41.00 o 13 1 -9 222.40 227.25 24.86 o 15 1 -9 207.78 178.38 20.93 o 17 1 -9 262.58 264.63 24.46 o 19 1 -9 13.94 15.59 17.85 o 21 1 -9 67.91 69.60 31.54 o -12 2 -9 49.18 67.78 28.64 o -10 2 -9 151.09 120.70 33.06 o -8 2 -9 145.88 132.70 33.98 o -6 2 -9 439.39 377.88 41.71 o -4 2 -9 139.48 129.41 30.76 o -2 2 -9 377.53 336.73 37.29 o 0 2 -9 205.20 160.40 30.95 o 2 2 -9 577.07 518.17 42.87 o 4 2 -9 1331.98 1127.02 57.86 o 6 2 -9 1689.59 1486.68 117.17 o 8 2 -9 824.51 694.44 45.35 o 10 2 -9 142.83 119.82 26.32 o 12 2 -9 218.04 221.71 28.98 o 14 2 -9 219.29 212.31 22.15 o 16 2 -9 618.07 497.84 40.56 o 18 2 -9 185.86 169.07 29.54 o 20 2 -9 232.34 174.57 29.79 o 22 2 -9 79.37 70.05 23.62 o 24 2 -9 1.87 -20.66 28.82 o -11 3 -9 75.23 84.17 27.65 o -9 3 -9 27.92 21.84 22.04 o -7 3 -9 60.99 45.55 25.37 o -5 3 -9 365.24 307.19 38.25 o -3 3 -9 423.89 365.58 39.59 o -1 3 -9 131.11 127.96 29.78 o 1 3 -9 139.22 114.86 28.17 o 3 3 -9 279.34 192.55 31.12 o 5 3 -9 9.19 2.89 17.80 o 7 3 -9 554.39 436.36 38.83 o 9 3 -9 50.79 53.40 21.87 o 11 3 -9 210.66 189.18 32.89 o 13 3 -9 345.29 321.65 34.60 o 15 3 -9 231.23 191.88 29.79 o 17 3 -9 49.40 29.18 18.62 o 19 3 -9 21.87 28.38 20.16 o 21 3 -9 101.91 63.07 35.89 o 23 3 -9 30.79 37.70 21.82 o -10 4 -9 50.97 57.56 25.51 o -8 4 -9 96.39 61.98 25.78 o -6 4 -9 90.18 72.04 28.07 o -4 4 -9 58.71 52.84 24.57 o -2 4 -9 369.40 359.94 38.91 o 0 4 -9 414.94 394.43 40.25 o 2 4 -9 325.21 312.79 36.11 o 4 4 -9 985.41 778.24 49.70 o 6 4 -9 1209.82 1099.15 61.17 o 8 4 -9 425.60 365.64 36.70 o 10 4 -9 411.51 362.36 35.21 o 12 4 -9 777.83 592.65 65.25 o 14 4 -9 70.79 64.43 23.07 o 16 4 -9 149.03 127.74 29.60 o 18 4 -9 246.06 217.73 33.44 o 20 4 -9 63.58 65.17 28.31 o 22 4 -9 13.82 19.10 20.05 o -9 5 -9 37.09 19.37 23.03 o -7 5 -9 9.49 13.76 21.27 o -5 5 -9 20.30 27.75 23.24 o -3 5 -9 30.93 13.41 22.14 o -1 5 -9 11.90 7.65 20.18 o 1 5 -9 193.42 156.58 32.57 o 3 5 -9 83.88 98.05 27.47 o 5 5 -9 34.25 26.20 19.97 o 7 5 -9 37.34 37.45 20.98 o 9 5 -9 42.61 36.97 29.36 o 11 5 -9 32.15 40.78 32.62 o 13 5 -9 98.92 80.89 26.01 o 15 5 -9 31.01 36.62 21.27 o 17 5 -9 30.71 17.67 21.21 o 19 5 -9 34.84 43.22 23.03 o -6 6 -9 22.82 30.45 23.03 o -4 6 -9 29.96 34.69 21.27 o -2 6 -9 15.16 36.35 22.43 o 0 6 -9 425.95 348.81 39.55 o 2 6 -9 548.62 500.07 44.55 o 4 6 -9 205.73 214.19 33.83 o 6 6 -9 145.84 112.72 31.78 o 8 6 -9 260.86 238.69 51.65 o 10 6 -9 565.20 524.68 66.88 o 12 6 -9 195.96 172.64 32.65 o 14 6 -9 2.96 9.91 17.57 o 16 6 -9 3.53 8.96 18.02 o 18 6 -9 88.04 63.67 24.60 o -3 7 -9 53.07 78.51 27.17 o -1 7 -9 156.60 151.27 34.06 o 1 7 -9 75.47 54.22 24.67 o 3 7 -9 81.32 36.55 35.89 o 5 7 -9 14.58 35.89 34.80 o 7 7 -9 56.94 60.35 36.43 o 9 7 -9 8.48 9.79 28.27 o 11 7 -9 93.09 78.29 37.52 o 13 7 -9 81.73 99.77 27.95 o 15 7 -9 73.55 92.93 27.25 o 2 8 -9 141.85 202.80 46.22 o 4 8 -9 28.37 27.19 29.90 o 6 8 -9 66.02 54.37 32.08 o 8 8 -9 128.06 181.06 54.37 o -16 0 -8 127.84 172.90 54.37 o -14 0 -8 161.53 181.60 54.37 o -12 0 -8 295.92 290.89 55.46 o -10 0 -8 750.26 599.17 67.96 o -8 0 -8 1144.65 1016.74 82.64 o -6 0 -8 1819.63 1587.10 97.87 o -4 0 -8 809.62 743.26 71.23 o -2 0 -8 770.32 686.17 66.88 o 0 0 -8 45.21 40.23 31.54 o 2 0 -8 2048.77 1854.06 95.69 o 4 0 -8 2737.55 2395.60 104.94 o 6 0 -8 1513.63 1309.80 79.38 o 8 0 -8 1365.09 1294.58 77.75 o 10 0 -8 72.35 56.00 30.45 o 12 0 -8 1348.89 1111.01 47.38 o 14 0 -8 822.29 699.99 59.81 o 16 0 -8 2419.73 1998.93 113.64 o 18 0 -8 1843.55 1586.45 59.39 o -15 1 -8 70.52 91.67 29.21 o -13 1 -8 61.33 52.20 26.72 o -11 1 -8 290.97 271.85 38.39 o -9 1 -8 25.44 12.41 20.57 o -7 1 -8 128.90 95.65 27.87 o -5 1 -8 75.12 132.36 30.16 o -3 1 -8 70.92 43.81 23.25 o -1 1 -8 559.48 501.44 41.89 o 1 1 -8 54.60 56.17 22.29 o 3 1 -8 1088.65 934.17 55.73 o 5 1 -8 135.22 134.58 27.05 o 7 1 -8 1105.49 992.68 49.56 o 9 1 -8 468.40 408.13 34.99 o 11 1 -8 438.98 391.09 24.94 o 13 1 -8 89.99 92.05 15.01 o 15 1 -8 83.59 98.12 18.37 o 17 1 -8 138.14 138.97 20.07 o 19 1 -8 80.11 74.91 21.72 o 21 1 -8 239.77 181.69 29.41 o 23 1 -8 37.43 47.85 32.08 o -14 2 -8 40.77 40.70 24.39 o -12 2 -8 79.73 116.60 32.62 o -10 2 -8 217.64 245.15 36.32 o -8 2 -8 20.49 8.46 20.28 o -6 2 -8 129.70 109.26 28.42 o -4 2 -8 242.66 207.95 32.29 o -2 2 -8 76.62 84.40 26.32 o 0 2 -8 160.53 130.51 27.87 o 2 2 -8 395.78 343.73 35.10 o 4 2 -8 253.78 230.20 32.35 o 6 2 -8 157.52 153.64 28.63 o 8 2 -8 430.34 362.99 33.67 o 10 2 -8 87.64 105.65 24.57 o 12 2 -8 131.03 147.05 21.06 o 14 2 -8 385.14 348.63 25.98 o 16 2 -8 5.26 22.80 16.72 o 18 2 -8 9.95 8.59 18.11 o 20 2 -8 330.13 299.53 34.72 o 22 2 -8 53.29 62.68 22.47 o 24 2 -8 10.60 4.56 18.16 o -15 3 -8 113.81 146.16 33.70 o -13 3 -8 33.30 64.67 26.55 o -11 3 -8 32.11 47.18 24.95 o -9 3 -8 148.64 111.22 30.73 o -7 3 -8 53.29 37.73 22.14 o -5 3 -8 24.61 35.38 20.90 o -3 3 -8 82.03 74.54 25.37 o -1 3 -8 266.76 228.93 33.06 o 1 3 -8 292.85 254.37 39.42 o 3 3 -8 131.63 111.72 26.78 o 5 3 -8 15.42 9.70 17.85 o 7 3 -8 82.88 93.67 41.05 o 9 3 -8 238.38 207.22 33.44 o 11 3 -8 211.49 166.15 26.62 o 13 3 -8 130.33 115.56 19.11 o 15 3 -8 16.61 21.11 16.26 o 17 3 -8 51.29 52.82 21.13 o 19 3 -8 262.12 222.52 30.95 o 21 3 -8 87.01 75.03 23.84 o 23 3 -8 63.46 59.00 25.34 o -14 4 -8 35.19 74.63 28.44 o -12 4 -8 0.95 5.91 21.75 o -10 4 -8 167.38 155.36 33.83 o -8 4 -8 138.11 120.04 30.89 o -6 4 -8 255.23 213.50 33.39 o -4 4 -8 72.95 66.99 24.98 o -2 4 -8 216.03 168.09 30.19 o 0 4 -8 520.03 423.47 39.19 o 2 4 -8 669.54 578.12 43.25 o 4 4 -8 1861.18 1600.19 64.81 o 6 4 -8 843.36 718.55 62.80 o 8 4 -8 746.77 630.41 42.68 o 10 4 -8 240.68 243.26 28.95 o 12 4 -8 260.43 212.65 29.98 o 14 4 -8 46.48 34.73 19.80 o 16 4 -8 125.93 122.37 27.61 o 18 4 -8 161.33 103.07 28.06 o 20 4 -8 34.18 20.49 18.78 o 22 4 -8 27.59 22.58 18.89 o -11 5 -8 101.75 85.38 28.93 o -9 5 -8 1.82 5.91 21.34 o -7 5 -8 18.20 7.49 20.37 o -5 5 -8 538.69 489.00 44.59 o -3 5 -8 199.32 207.62 32.27 o -1 5 -8 145.97 121.39 27.61 o 1 5 -8 92.41 68.83 23.84 o 3 5 -8 7.87 11.85 18.26 o 5 5 -8 53.23 44.97 21.90 o 7 5 -8 17.53 3.67 17.29 o 9 5 -8 142.17 133.75 40.78 o 11 5 -8 66.01 53.28 29.90 o 13 5 -8 377.04 323.38 36.70 o 15 5 -8 248.94 225.63 34.21 o 17 5 -8 37.32 40.91 21.42 o 19 5 -8 30.18 10.28 17.75 o 21 5 -8 146.82 146.10 32.06 o -10 6 -8 0.37 -3.14 18.31 o -8 6 -8 38.47 37.32 24.36 o -6 6 -8 44.59 50.36 23.99 o -4 6 -8 4.68 15.07 19.46 o -2 6 -8 129.65 111.39 29.36 o 0 6 -8 763.42 700.88 49.48 o 2 6 -8 361.33 337.77 36.70 o 4 6 -8 534.66 505.88 41.65 o 6 6 -8 286.56 246.26 32.51 o 8 6 -8 489.03 399.09 57.63 o 10 6 -8 1083.91 791.65 77.21 o 12 6 -8 163.87 137.70 30.90 o 14 6 -8 24.64 28.47 20.74 o 16 6 -8 23.21 12.79 19.41 o 18 6 -8 56.15 55.84 23.44 o 20 6 -8 34.04 47.57 23.45 o -7 7 -8 9.39 8.43 20.66 o -5 7 -8 27.68 25.79 20.89 o -3 7 -8 2.89 9.38 19.21 o -1 7 -8 16.88 10.25 19.60 o 1 7 -8 68.43 65.77 25.90 o 3 7 -8 47.31 62.78 23.21 o 5 7 -8 5.21 21.75 30.99 o 7 7 -8 74.17 80.47 39.15 o 9 7 -8 44.34 63.07 38.06 o 11 7 -8 2.17 10.62 19.72 o 13 7 -8 59.70 58.69 24.08 o 15 7 -8 21.56 20.91 19.89 o 17 7 -8 8.33 21.39 19.80 o -4 8 -8 35.73 50.17 24.39 o -2 8 -8 193.07 226.49 34.54 o 0 8 -8 440.62 438.67 63.07 o 2 8 -8 80.07 73.96 26.62 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