data_2240707 _cell_angle_alpha 90.000 _cell_angle_beta 103.165 _cell_angle_gamma 90.000 _cell_length_a 17.8214 _cell_length_b 6.1630 _cell_length_c 32.3569 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8503 _cod_data_source_file su5045Isup2.hkl _cod_data_source_block I _shelx_title ' smbnc in C2/c Z=8 C22H17N1O3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 757.39 _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 2 0 0 119.29 188.90 6.02 o 4 0 0 2032.24 2374.91 48.07 o 6 0 0 2674.99 2242.47 46.34 o 8 0 0 952.13 775.68 19.44 o 10 0 0 401.63 392.90 21.73 o 12 0 0 121.95 129.49 19.57 o 14 0 0 176.12 215.33 25.84 o 16 0 0 686.87 732.67 44.84 o 18 0 0 680.46 609.89 64.86 o 20 0 0 4.93 -2.70 34.34 o 1 1 0 8927.43 9587.22 131.58 o 3 1 0 63971.37 62566.05 899.50 o 5 1 0 4410.80 5012.35 77.21 o 7 1 0 1003.77 893.34 16.24 o 9 1 0 1203.23 1074.95 21.89 o 11 1 0 0.00 -7.54 7.54 o 13 1 0 0.21 -3.22 8.40 o 15 1 0 310.98 323.63 22.12 o 17 1 0 210.43 225.25 24.85 o 19 1 0 14.76 49.05 23.51 o 0 2 0 1300.16 1587.51 32.55 o 2 2 0 520.39 416.07 9.51 o 4 2 0 1958.08 2248.58 39.33 o 6 2 0 7.54 -5.67 6.37 o 8 2 0 710.85 670.57 15.58 o 10 2 0 143.93 127.88 8.05 o 12 2 0 422.76 429.51 16.55 o 14 2 0 156.18 112.84 23.66 o 16 2 0 42.67 76.03 20.66 o 18 2 0 51.37 77.05 25.76 o 1 3 0 5.09 -0.22 3.97 o 3 3 0 328.19 419.60 15.02 o 5 3 0 5796.91 5872.00 105.24 o 7 3 0 313.68 349.98 12.71 o 9 3 0 132.23 133.10 10.71 o 11 3 0 1413.30 1225.59 39.45 o 13 3 0 46.28 11.73 13.84 o 15 3 0 141.03 146.12 27.37 o 17 3 0 28.01 48.90 26.77 o 0 4 0 2272.79 2610.41 101.99 o 2 4 0 1893.21 2036.79 47.95 o 4 4 0 1312.61 1271.20 40.15 o 6 4 0 274.69 271.94 9.81 o 8 4 0 83.33 95.30 13.89 o 10 4 0 274.13 263.31 19.24 o 12 4 0 329.33 281.36 23.96 o 14 4 0 101.33 128.14 32.09 o 16 4 0 30.88 67.36 29.72 o 1 5 0 5.84 -11.26 11.26 o 3 5 0 51.63 3.83 21.03 o 5 5 0 1338.53 1099.55 50.73 o 7 5 0 1006.49 1365.26 106.87 o 9 5 0 187.26 231.32 34.06 o 11 5 0 82.00 86.28 22.94 o 13 5 0 81.87 67.17 28.97 o 0 6 0 25.70 1.16 26.43 o 2 6 0 89.67 91.21 20.66 o 4 6 0 32.17 28.97 34.91 o 6 6 0 722.14 765.46 73.74 o 8 6 0 262.46 311.75 45.86 o 10 6 0 3.15 69.06 28.42 o 1 7 0 0.18 -1.06 18.02 o 3 7 0 2.89 1.18 21.08 o -19 1 1 19.82 46.71 22.17 o -17 1 1 60.35 64.13 20.07 o -15 1 1 289.84 236.12 25.49 o -13 1 1 22.94 24.37 9.32 o -11 1 1 19.87 -0.56 6.70 o -9 1 1 1849.48 1792.24 34.36 o -7 1 1 688.95 702.07 14.92 o -5 1 1 2020.02 2152.31 32.90 o -3 1 1 1193.49 1201.01 23.39 o -1 1 1 18965.05 17997.38 283.43 o 1 1 1 25912.84 25121.32 356.91 o 3 1 1 6843.63 6996.16 118.84 o 5 1 1 19020.49 18640.12 262.10 o 7 1 1 828.18 750.05 16.40 o 9 1 1 34.54 64.36 7.41 o 11 1 1 101.97 83.39 10.99 o 13 1 1 77.97 60.88 11.67 o 15 1 1 250.25 237.41 18.96 o 17 1 1 83.84 93.96 25.09 o 19 1 1 55.73 27.39 22.33 o -18 2 1 16.78 139.14 45.17 o -16 2 1 372.12 387.55 30.17 o -14 2 1 0.01 -27.26 27.26 o -12 2 1 305.79 291.85 13.45 o -10 2 1 133.42 147.51 8.26 o -8 2 1 176.25 200.20 9.18 o -6 2 1 93.25 87.01 7.15 o -4 2 1 695.54 719.58 13.48 o -2 2 1 74.13 75.09 6.28 o 0 2 1 6136.33 5693.04 80.21 o 2 2 1 4.05 -2.56 2.56 o 4 2 1 2477.66 2244.99 38.06 o 6 2 1 837.56 930.07 22.62 o 8 2 1 1010.60 1003.06 23.16 o 10 2 1 393.96 492.24 14.98 o 12 2 1 71.85 101.57 10.77 o 14 2 1 195.14 193.09 16.75 o 16 2 1 0.64 -15.62 15.62 o 18 2 1 26.86 19.28 24.63 o -17 3 1 1.01 -1.02 23.36 o -15 3 1 210.38 256.04 29.49 o -13 3 1 15.21 -15.84 15.84 o -11 3 1 785.69 740.75 28.55 o -9 3 1 169.87 168.74 11.86 o -7 3 1 91.91 103.11 6.93 o -5 3 1 1180.51 1514.63 30.54 o -3 3 1 3434.72 3216.24 64.28 o -1 3 1 1236.82 1076.19 23.63 o 1 3 1 60.05 104.01 3.59 o 3 3 1 5054.63 5169.17 86.96 o 5 3 1 1436.23 1635.69 33.20 o 7 3 1 1792.57 1925.87 44.19 o 9 3 1 260.29 307.37 15.34 o 11 3 1 13.01 19.91 11.81 o 13 3 1 1.34 -13.23 13.23 o 15 3 1 7.05 -13.06 21.90 o 17 3 1 56.18 74.57 25.46 o -16 4 1 74.52 90.06 28.59 o -14 4 1 25.57 101.38 36.09 o -12 4 1 64.24 41.74 16.72 o -10 4 1 730.32 668.00 30.97 o -8 4 1 268.56 253.54 13.29 o -6 4 1 27.43 29.36 5.53 o -4 4 1 514.07 579.62 18.13 o -2 4 1 303.90 296.58 11.90 o 0 4 1 345.67 377.00 13.37 o 2 4 1 9.16 6.28 5.78 o 4 4 1 106.58 99.82 6.04 o 6 4 1 433.54 349.04 11.72 o 8 4 1 195.84 229.43 14.90 o 10 4 1 4.80 -14.94 29.59 o 12 4 1 50.55 21.84 14.61 o 14 4 1 3.09 15.47 17.82 o 16 4 1 107.95 53.38 25.15 o -13 5 1 56.96 66.22 27.69 o -11 5 1 78.87 69.39 18.72 o -9 5 1 25.13 21.16 17.22 o -7 5 1 1679.43 1592.92 71.26 o -5 5 1 0.40 18.25 15.06 o -3 5 1 15.24 4.02 15.15 o -1 5 1 23.51 7.92 18.90 o 1 5 1 44.36 20.01 14.48 o 3 5 1 378.03 356.31 44.45 o 5 5 1 281.77 278.32 26.15 o 7 5 1 652.41 779.92 37.39 o 9 5 1 952.54 994.73 77.70 o 11 5 1 230.91 270.67 28.15 o 13 5 1 6.89 27.51 27.69 o -10 6 1 181.49 238.97 48.91 o -8 6 1 0.02 45.61 40.50 o -6 6 1 975.61 1045.82 105.77 o -4 6 1 65.34 66.94 24.48 o -2 6 1 122.20 142.65 21.63 o 0 6 1 88.12 92.46 16.71 o 2 6 1 81.28 55.60 22.04 o 4 6 1 13.43 -3.69 20.60 o 6 6 1 43.97 118.97 62.05 o 8 6 1 266.05 340.58 52.90 o 10 6 1 3.25 36.55 26.99 o -3 7 1 32.77 1.10 23.36 o -1 7 1 90.91 66.40 21.43 o 1 7 1 5.56 14.68 17.26 o 3 7 1 17.14 26.67 24.53 o -20 0 2 58.00 56.11 37.58 o -18 0 2 81.78 153.20 59.35 o -16 0 2 471.83 419.47 36.51 o -14 0 2 464.56 447.55 35.68 o -12 0 2 110.82 88.25 21.03 o -10 0 2 1894.87 1975.86 55.47 o -8 0 2 1739.38 1479.35 46.25 o -6 0 2 2393.39 2286.59 45.09 o -4 0 2 34.96 32.30 3.12 o -2 0 2 1415.27 1044.58 40.68 o 2 0 2 7522.68 6997.10 158.34 o 4 0 2 8565.23 7597.32 139.59 o 6 0 2 34.32 22.13 9.72 o 8 0 2 1048.21 931.64 29.49 o 10 0 2 712.76 720.59 34.91 o 12 0 2 10.15 12.53 10.71 o 14 0 2 173.53 122.04 17.44 o 16 0 2 97.16 160.07 38.15 o 18 0 2 114.42 135.46 36.09 o 20 0 2 32.73 17.46 32.26 o -19 1 2 0.21 14.39 20.10 o -17 1 2 28.11 6.78 18.14 o -15 1 2 6.76 -9.07 13.67 o -13 1 2 231.26 241.86 15.69 o -11 1 2 0.00 -6.96 6.96 o -9 1 2 189.04 204.56 8.84 o -7 1 2 357.79 431.15 10.09 o -5 1 2 3989.69 3693.87 53.07 o -3 1 2 4.25 0.97 3.78 o -1 1 2 4080.64 4213.93 56.57 o 1 1 2 15417.97 16421.84 237.74 o 3 1 2 16562.62 16445.28 243.45 o 5 1 2 28130.39 28474.20 412.40 o 7 1 2 933.69 829.41 18.19 o 9 1 2 2933.49 2651.10 53.24 o 11 1 2 797.62 838.41 27.96 o 13 1 2 51.68 54.36 13.31 o 15 1 2 30.36 51.64 16.73 o 17 1 2 3.87 13.34 18.57 o 19 1 2 36.64 66.65 25.26 o -18 2 2 608.29 754.06 60.75 o -16 2 2 324.42 365.24 34.91 o -14 2 2 12.17 -17.13 17.13 o -12 2 2 236.11 205.25 14.46 o -10 2 2 748.34 752.56 20.63 o -8 2 2 466.20 490.73 14.36 o -6 2 2 2640.75 2634.82 48.43 o -4 2 2 133.89 189.23 6.33 o -2 2 2 11564.18 10759.03 163.81 o 0 2 2 340.78 286.35 6.51 o 2 2 2 815.95 910.49 16.30 o 4 2 2 605.91 715.01 15.74 o 6 2 2 4109.60 3961.24 76.03 o 8 2 2 338.99 299.99 11.76 o 10 2 2 1406.40 1439.86 31.82 o 12 2 2 65.79 55.02 11.74 o 14 2 2 100.45 48.37 20.80 o 16 2 2 32.23 -16.12 16.12 o 18 2 2 7.14 -21.04 21.04 o -17 3 2 169.23 195.95 29.18 o -15 3 2 318.21 357.74 43.33 o -13 3 2 63.64 28.44 17.36 o -11 3 2 276.44 240.36 16.70 o -9 3 2 7.25 3.83 7.12 o -7 3 2 91.68 41.99 5.60 o -5 3 2 1740.62 1757.00 32.02 o -3 3 2 2870.74 3096.69 57.63 o -1 3 2 2003.42 1706.51 33.84 o 1 3 2 541.97 430.33 10.70 o 3 3 2 2.45 -0.11 5.94 o 5 3 2 737.56 764.23 17.61 o 7 3 2 3100.86 3038.27 65.17 o 9 3 2 494.04 551.17 20.67 o 11 3 2 32.99 2.66 13.27 o 13 3 2 7.89 -14.90 14.90 o 15 3 2 10.45 -9.68 16.41 o 17 3 2 92.51 112.16 31.52 o -16 4 2 7.54 32.37 34.34 o -14 4 2 368.99 433.33 40.43 o -12 4 2 6.21 -11.15 11.15 o -10 4 2 1.01 -14.75 14.75 o -8 4 2 448.39 409.90 20.15 o -6 4 2 484.36 441.84 14.82 o -4 4 2 23.26 23.72 8.26 o -2 4 2 465.92 455.15 16.75 o 0 4 2 0.63 -4.00 4.00 o 2 4 2 162.64 148.82 8.42 o 4 4 2 718.84 699.64 14.26 o 6 4 2 152.70 146.90 8.11 o 8 4 2 1112.60 1079.08 32.45 o 10 4 2 121.36 82.07 18.23 o 12 4 2 159.34 130.74 25.41 o 14 4 2 41.05 13.65 32.26 o 16 4 2 28.03 39.57 33.71 o -13 5 2 50.06 80.31 27.69 o -11 5 2 115.01 110.21 21.81 o -9 5 2 616.62 585.05 32.72 o -7 5 2 29.00 73.84 16.68 o -5 5 2 2.18 173.41 37.98 o -3 5 2 219.04 255.25 23.02 o -1 5 2 21.31 -6.07 19.49 o 1 5 2 3.85 -12.31 12.31 o 3 5 2 25.53 -12.51 12.51 o 5 5 2 80.73 94.18 21.73 o 7 5 2 12.09 33.96 15.61 o 9 5 2 122.49 115.31 23.74 o 11 5 2 157.37 237.12 113.31 o 13 5 2 50.08 13.87 25.90 o -10 6 2 594.31 856.50 194.24 o -8 6 2 209.69 152.31 28.63 o -6 6 2 455.31 921.05 80.38 o -4 6 2 31.38 78.98 28.34 o -2 6 2 379.94 367.29 25.48 o 0 6 2 492.52 469.44 33.79 o 2 6 2 19.09 -14.64 14.64 o 4 6 2 309.20 317.82 35.80 o 6 6 2 540.47 621.72 50.30 o 8 6 2 2.71 53.96 48.56 o 10 6 2 310.93 302.15 64.75 o -3 7 2 7.23 17.43 24.92 o -1 7 2 10.85 4.05 22.33 o 1 7 2 65.48 76.29 19.89 o 3 7 2 124.04 80.93 53.96 o -19 1 3 0.20 16.60 17.30 o -17 1 3 51.59 44.92 21.73 o -15 1 3 230.06 136.03 22.14 o -13 1 3 62.25 57.55 10.59 o -11 1 3 15.06 14.34 8.24 o -9 1 3 1173.64 1300.98 27.65 o -7 1 3 0.15 -2.86 2.86 o -5 1 3 7196.79 7299.64 102.56 o -3 1 3 4173.60 4281.32 73.26 o -1 1 3 6441.98 6754.37 85.22 o 1 1 3 634.80 782.27 13.04 o 3 1 3 46558.31 44810.61 621.31 o 5 1 3 2491.60 2347.44 37.80 o 7 1 3 27.77 49.37 11.25 o 9 1 3 441.33 517.63 24.47 o 11 1 3 215.23 249.21 16.46 o 13 1 3 320.79 321.36 19.71 o 15 1 3 0.00 -14.61 14.61 o 17 1 3 10.73 23.37 17.64 o 19 1 3 157.48 128.47 27.22 o -18 2 3 626.65 838.87 111.24 o -16 2 3 76.89 171.02 34.37 o -14 2 3 60.30 20.92 19.49 o -12 2 3 4.14 8.39 8.15 o -10 2 3 627.33 677.66 18.39 o -8 2 3 45.53 122.92 6.10 o -6 2 3 1938.07 1985.71 35.09 o -4 2 3 689.34 653.71 12.57 o -2 2 3 1872.30 2108.95 32.30 o 0 2 3 1842.21 1891.67 27.07 o 2 2 3 5475.65 4987.69 74.31 o 4 2 3 29.85 24.41 4.15 o 6 2 3 1985.21 2249.17 52.58 o 8 2 3 300.90 402.53 18.61 o 10 2 3 17.77 36.72 8.98 o 12 2 3 0.55 -10.33 10.33 o 14 2 3 0.05 -15.84 15.84 o 16 2 3 0.67 -14.65 14.65 o 18 2 3 8.69 -0.84 21.08 o -17 3 3 61.83 88.09 23.69 o -15 3 3 381.20 381.08 33.32 o -13 3 3 54.86 100.96 21.90 o -11 3 3 89.61 28.69 11.65 o -9 3 3 53.92 73.77 5.85 o -7 3 3 216.03 216.96 8.34 o -5 3 3 33.23 27.30 4.64 o -3 3 3 6242.67 6098.78 109.69 o -1 3 3 1617.07 1658.68 32.72 o 1 3 3 2551.45 2637.33 41.57 o 3 3 3 55.86 17.84 3.38 o 5 3 3 527.51 487.53 15.34 o 7 3 3 872.11 970.73 43.71 o 9 3 3 7.57 21.06 8.00 o 11 3 3 154.17 127.68 15.60 o 13 3 3 4.33 -13.57 13.57 o 15 3 3 276.95 258.37 27.50 o 17 3 3 36.99 55.94 24.68 o -16 4 3 0.42 -24.44 32.26 o -14 4 3 113.01 207.83 24.48 o -12 4 3 151.03 82.43 21.40 o -10 4 3 15.55 -17.19 24.14 o -8 4 3 180.35 205.75 14.45 o -6 4 3 8.97 8.24 8.26 o -4 4 3 592.08 490.24 18.67 o -2 4 3 86.60 53.53 8.61 o 0 4 3 13.18 24.80 5.21 o 2 4 3 600.07 538.17 13.25 o 4 4 3 30.95 43.28 5.07 o 6 4 3 39.56 52.93 5.51 o 8 4 3 6.22 54.30 13.52 o 10 4 3 137.75 100.18 15.49 o 12 4 3 107.12 104.77 19.99 o 14 4 3 197.66 210.43 53.96 o 16 4 3 128.45 113.31 34.34 o -13 5 3 92.86 118.31 28.23 o -11 5 3 21.99 28.72 27.69 o -9 5 3 2.90 65.52 38.94 o -7 5 3 361.95 316.54 28.51 o -5 5 3 3566.13 3634.99 107.78 o -3 5 3 1428.57 1558.39 49.92 o -1 5 3 55.36 36.25 10.37 o 1 5 3 13.27 -13.41 13.41 o 3 5 3 2.07 -14.13 14.13 o 5 5 3 42.06 39.98 18.10 o 7 5 3 204.79 129.78 15.47 o 9 5 3 4.16 23.98 31.23 o 11 5 3 540.61 594.63 43.63 o 13 5 3 1.73 -1.90 32.37 o -10 6 3 297.69 397.36 53.01 o -8 6 3 786.62 634.98 53.13 o -6 6 3 48.94 186.57 45.25 o -4 6 3 510.76 556.80 50.61 o -2 6 3 28.02 67.64 19.03 o 0 6 3 0.68 18.46 17.34 o 2 6 3 24.75 0.81 21.33 o 4 6 3 82.76 60.07 28.42 o 6 6 3 116.50 71.73 27.99 o 8 6 3 87.08 91.00 26.09 o 10 6 3 254.32 286.15 43.91 o -3 7 3 25.84 24.31 20.23 o -1 7 3 45.85 12.80 35.82 o 1 7 3 4.30 6.83 27.14 o 3 7 3 0.60 26.74 22.71 o -20 0 4 138.41 227.86 45.31 o -18 0 4 139.49 68.34 33.71 o -16 0 4 12.76 -17.54 17.54 o -14 0 4 4856.62 4505.37 163.01 o -12 0 4 6699.71 6314.73 219.85 o -10 0 4 715.48 727.04 26.50 o -8 0 4 2106.42 1980.03 47.35 o -6 0 4 2088.75 1934.31 39.19 o -4 0 4 8374.67 8171.77 166.71 o -2 0 4 10708.97 11554.30 276.43 o 0 0 4 21274.77 18506.18 405.66 o 2 0 4 1161.98 1663.86 35.68 o 4 0 4 573637.94 514360.75 11498.33 o 6 0 4 589.00 628.42 15.48 o 8 0 4 405.48 362.85 20.57 o 10 0 4 1720.67 1674.48 64.29 o 12 0 4 392.89 383.12 30.09 o 14 0 4 239.45 278.19 32.35 o 16 0 4 131.33 46.20 29.81 o 18 0 4 1.85 -2.22 32.26 o -19 1 4 17.74 31.08 17.68 o -17 1 4 443.90 309.73 27.91 o -15 1 4 71.46 10.12 15.62 o -13 1 4 491.76 460.64 27.76 o -11 1 4 1542.55 1423.39 32.48 o -9 1 4 273.40 232.63 8.50 o -7 1 4 571.22 551.32 11.67 o -5 1 4 10115.71 10141.05 141.19 o -3 1 4 8477.38 9076.28 186.46 o -1 1 4 622.88 519.37 7.98 o 1 1 4 69513.83 65929.45 925.43 o 3 1 4 17111.34 15949.06 223.98 o 5 1 4 1941.46 2015.68 31.47 o 7 1 4 9085.13 8792.36 170.51 o 9 1 4 2572.99 2577.44 59.47 o 11 1 4 239.88 335.24 18.20 o 13 1 4 0.69 0.90 11.82 o 15 1 4 6.24 -12.10 12.10 o 17 1 4 6.30 24.73 18.14 o 19 1 4 25.12 66.65 28.04 o -20 2 4 0.96 83.63 41.97 o -18 2 4 268.84 306.90 37.38 o -16 2 4 204.40 189.53 23.07 o -14 2 4 376.82 291.07 22.65 o -12 2 4 349.13 292.88 16.95 o -10 2 4 492.99 388.05 13.31 o -8 2 4 4386.60 4244.98 73.67 o -6 2 4 1301.89 1222.76 24.75 o -4 2 4 2257.67 2106.88 33.00 o -2 2 4 497.73 684.61 11.06 o 0 2 4 3814.82 4240.23 57.42 o 2 2 4 496.04 542.94 10.13 o 4 2 4 2415.12 2065.80 43.19 o 6 2 4 781.53 834.13 23.27 o 8 2 4 5931.53 6329.10 125.01 o 10 2 4 8.16 16.82 9.43 o 12 2 4 2.28 11.51 11.88 o 14 2 4 1.48 -15.84 15.84 o 16 2 4 1.07 -14.08 14.12 o 18 2 4 0.12 3.10 21.47 o -17 3 4 157.89 211.20 29.95 o -15 3 4 56.95 189.90 36.91 o -13 3 4 231.01 263.69 24.45 o -11 3 4 15.15 -10.57 10.57 o -9 3 4 35.25 36.35 5.37 o -7 3 4 2045.47 1638.96 31.37 o -5 3 4 1031.44 1041.10 19.93 o -3 3 4 934.22 1097.05 23.00 o -1 3 4 8299.33 8547.38 138.42 o 1 3 4 375.20 370.82 9.62 o 3 3 4 716.28 687.78 15.57 o 5 3 4 339.10 247.80 12.55 o 7 3 4 98.84 114.49 9.18 o 9 3 4 603.46 634.01 26.30 o 11 3 4 61.89 56.97 12.65 o 13 3 4 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