data_2019533 _cell_angle_alpha 90.000 _cell_angle_beta 97.935 _cell_angle_gamma 90.000 _cell_length_a 16.1580 _cell_length_b 6.9860 _cell_length_c 6.8100 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8113 _cod_data_source_file sf32231sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2296.71 2356.16 25.02 o 4 0 0 0.05 -0.38 1.72 o 6 0 0 516.43 539.57 19.48 o 8 0 0 166.02 147.83 12.22 o 10 0 0 251.17 217.17 16.43 o 12 0 0 3101.41 3094.36 68.19 o 14 0 0 397.56 384.86 27.12 o 16 0 0 30.69 23.87 10.12 o 18 0 0 64.37 64.18 16.43 o 1 1 0 850.28 937.25 27.79 o 3 1 0 0.42 0.27 0.83 o 5 1 0 2181.34 2084.41 153.01 o 7 1 0 243.65 250.67 8.63 o 9 1 0 438.45 449.98 15.79 o 11 1 0 1543.65 1601.19 33.11 o 13 1 0 4.51 -0.48 3.51 o 15 1 0 89.53 91.73 11.27 o 17 1 0 9.77 8.43 6.01 o 19 1 0 59.57 52.73 11.61 o 0 2 0 48795.39 41603.82 1266.32 o 2 2 0 1577.19 1646.27 51.77 o 4 2 0 22.53 26.64 2.48 o 6 2 0 206.17 185.72 7.61 o 8 2 0 123.63 108.96 9.37 o 10 2 0 156.58 145.04 17.14 o 12 2 0 2015.45 2004.48 68.06 o 14 2 0 314.07 306.46 14.43 o 16 2 0 22.60 20.39 6.07 o 18 2 0 42.94 42.85 10.72 o 1 3 0 672.77 615.99 17.62 o 3 3 0 3.59 2.23 1.38 o 5 3 0 394.53 369.82 19.05 o 7 3 0 50.04 58.18 4.49 o 9 3 0 154.73 165.67 7.56 o 11 3 0 647.69 678.82 37.32 o 13 3 0 5.12 2.61 4.22 o 15 3 0 46.44 40.66 9.52 o 17 3 0 6.05 15.27 7.56 o 0 4 0 7101.85 7373.89 406.25 o 2 4 0 394.51 390.99 10.20 o 4 4 0 19.27 12.40 2.58 o 6 4 0 27.18 27.00 3.59 o 8 4 0 32.47 34.12 5.45 o 10 4 0 33.79 39.98 6.38 o 12 4 0 663.86 620.70 39.94 o 14 4 0 143.12 135.62 14.85 o 16 4 0 10.65 5.29 6.54 o 1 5 0 89.04 78.11 6.93 o 3 5 0 0.10 -0.83 2.27 o 5 5 0 36.62 31.10 5.24 o 7 5 0 0.86 3.00 2.97 o 9 5 0 35.82 38.62 6.48 o 11 5 0 124.81 136.12 11.50 o 13 5 0 9.37 9.68 5.26 o 15 5 0 11.23 0.76 5.81 o 0 6 0 961.37 909.34 41.64 o 2 6 0 71.87 64.29 9.91 o 4 6 0 0.59 0.08 4.12 o 6 6 0 2.97 7.32 4.05 o 8 6 0 1.02 3.23 4.01 o 10 6 0 0.68 1.51 4.25 o 12 6 0 137.82 127.88 12.44 o 14 6 0 38.57 36.68 8.78 o 1 7 0 3.18 6.13 5.25 o 3 7 0 0.12 2.49 4.80 o 5 7 0 2.41 -1.75 5.44 o 7 7 0 0.57 2.91 5.44 o 9 7 0 6.64 9.58 7.01 o 11 7 0 13.99 14.31 7.90 o 0 8 0 110.72 111.35 21.20 o 2 8 0 15.66 11.23 7.25 o 4 8 0 0.00 -0.88 5.64 o 6 8 0 0.16 -2.02 5.63 o -18 0 1 140.43 167.12 22.73 o -16 0 1 348.51 309.23 26.74 o -14 0 1 54.99 46.79 12.22 o -12 0 1 0.30 -1.53 3.25 o -10 0 1 35.87 42.78 8.79 o -8 0 1 3905.00 4208.08 64.94 o -6 0 1 11.98 7.26 3.63 o -4 0 1 498.80 625.52 18.34 o -2 0 1 1191.31 1249.51 21.01 o 0 0 1 1667.74 1452.54 19.67 o 4 0 1 4079.45 4286.19 47.56 o 6 0 1 3.31 9.36 4.20 o 8 0 1 1067.49 1179.03 34.00 o 10 0 1 78.49 82.32 11.46 o 12 0 1 66.70 66.85 12.22 o 14 0 1 318.29 355.83 26.17 o 16 0 1 72.50 80.79 15.85 o 18 0 1 66.92 71.24 17.19 o -19 1 1 167.52 166.27 17.01 o -17 1 1 89.92 83.34 12.07 o -15 1 1 72.77 64.18 9.86 o -13 1 1 153.30 166.23 18.62 o -11 1 1 26.90 31.29 6.40 o -9 1 1 96.64 72.68 7.22 o -7 1 1 4665.91 5084.34 54.05 o -5 1 1 333.21 333.62 16.76 o -3 1 1 1855.47 1958.36 85.43 o -1 1 1 3229.28 3129.52 69.91 o 1 1 1 4030.26 3852.10 100.88 o 3 1 1 7212.89 6821.12 436.63 o 5 1 1 1523.20 1689.00 29.22 o 7 1 1 0.69 10.14 2.97 o 9 1 1 194.51 184.83 10.47 o 11 1 1 67.90 87.41 10.98 o 13 1 1 1692.19 1695.43 37.89 o 15 1 1 112.77 133.51 12.89 o 17 1 1 9.71 8.43 5.05 o 19 1 1 0.43 7.00 6.61 o -18 2 1 86.65 97.91 11.35 o -16 2 1 222.01 199.55 13.03 o -14 2 1 28.05 26.48 5.76 o -12 2 1 3.46 1.84 2.55 o -10 2 1 21.73 16.89 3.82 o -8 2 1 2571.17 2450.69 139.52 o -6 2 1 37.20 35.22 3.34 o -4 2 1 319.90 354.58 8.02 o -2 2 1 490.59 462.23 22.23 o 0 2 1 877.67 936.49 33.04 o 2 2 1 536.51 545.97 18.91 o 4 2 1 2421.32 2562.67 102.68 o 6 2 1 1.53 3.97 1.59 o 8 2 1 671.55 703.11 15.63 o 10 2 1 37.34 40.94 5.19 o 12 2 1 30.48 44.25 6.15 o 14 2 1 215.86 230.35 22.73 o 16 2 1 45.13 38.38 9.45 o 18 2 1 42.69 55.89 12.80 o -17 3 1 38.98 30.36 9.43 o -15 3 1 28.53 22.03 5.64 o -13 3 1 63.45 65.79 7.84 o -11 3 1 5.05 5.70 2.76 o -9 3 1 21.62 16.54 3.39 o -7 3 1 1311.67 1315.54 42.38 o -5 3 1 54.59 52.21 4.07 o -3 3 1 412.37 387.37 22.43 o -1 3 1 755.85 774.88 28.97 o 1 3 1 1008.46 1011.66 33.31 o 3 3 1 1650.22 1573.02 56.04 o 5 3 1 399.79 409.20 11.33 o 7 3 1 0.34 2.03 1.66 o 9 3 1 61.56 57.83 6.35 o 11 3 1 35.85 27.07 9.26 o 13 3 1 856.63 823.06 30.05 o 15 3 1 32.47 39.46 9.71 o 17 3 1 2.54 0.29 6.35 o -16 4 1 59.79 56.02 11.59 o -14 4 1 2.28 5.52 4.92 o -12 4 1 7.77 5.73 3.62 o -10 4 1 5.24 3.83 2.78 o -8 4 1 726.59 699.69 37.24 o -6 4 1 9.33 10.01 2.39 o -4 4 1 78.21 91.75 5.41 o -2 4 1 95.99 106.10 5.98 o 0 4 1 221.89 218.35 6.90 o 2 4 1 154.87 146.05 11.42 o 4 4 1 546.16 545.87 15.32 o 6 4 1 3.21 4.71 2.84 o 8 4 1 181.35 185.62 10.38 o 10 4 1 12.04 9.11 4.15 o 12 4 1 2.56 5.77 5.30 o 14 4 1 65.17 69.26 11.86 o 16 4 1 8.55 5.90 6.82 o -15 5 1 3.65 -1.91 5.82 o -13 5 1 12.90 15.17 5.70 o -11 5 1 0.47 3.37 3.69 o -9 5 1 1.69 1.81 3.27 o -7 5 1 211.22 224.59 17.10 o -5 5 1 7.70 9.94 3.70 o -3 5 1 45.96 50.45 4.88 o -1 5 1 128.67 141.96 8.40 o 1 5 1 186.25 174.22 9.47 o 3 5 1 195.66 217.50 14.35 o 5 5 1 47.86 54.19 6.76 o 7 5 1 0.25 -1.91 2.86 o 9 5 1 13.78 6.68 4.25 o 11 5 1 22.40 17.53 5.46 o 13 5 1 242.28 270.84 19.71 o 15 5 1 2.04 5.96 6.25 o -14 6 1 0.22 5.58 5.21 o -12 6 1 4.85 1.64 4.65 o -10 6 1 0.57 4.71 4.54 o -8 6 1 110.21 119.46 13.64 o -6 6 1 1.31 3.03 4.57 o -4 6 1 10.63 5.95 4.91 o -2 6 1 20.79 19.30 10.03 o 0 6 1 57.05 50.77 8.85 o 2 6 1 26.67 25.32 5.67 o 4 6 1 67.55 79.99 8.52 o 6 6 1 4.20 4.01 4.02 o 8 6 1 28.88 16.38 5.56 o 10 6 1 5.80 2.23 4.66 o 12 6 1 0.08 -3.11 4.80 o -11 7 1 0.02 1.85 6.14 o -9 7 1 0.01 -2.57 4.96 o -7 7 1 21.65 28.94 9.05 o -5 7 1 0.25 1.43 5.27 o -3 7 1 1.97 6.98 5.37 o -1 7 1 18.82 17.77 6.91 o 1 7 1 30.03 27.26 7.89 o 3 7 1 11.28 18.48 7.29 o 5 7 1 1.13 1.75 5.25 o 7 7 1 0.41 -3.27 4.36 o 9 7 1 2.34 0.13 5.03 o -6 8 1 2.50 -1.80 6.06 o -4 8 1 1.50 0.83 5.63 o -2 8 1 4.14 4.69 5.80 o 0 8 1 13.72 19.59 8.24 o 2 8 1 3.94 5.06 6.62 o 4 8 1 6.91 8.70 6.78 o 6 8 1 1.89 -3.72 5.92 o -18 0 2 16.37 15.09 10.31 o -16 0 2 109.27 90.53 17.19 o -14 0 2 10.86 8.21 6.88 o -12 0 2 559.75 539.76 29.99 o -10 0 2 175.17 160.06 15.28 o -8 0 2 3241.52 3513.03 62.46 o -6 0 2 1636.09 1883.05 41.06 o -4 0 2 3575.84 3586.90 304.55 o -2 0 2 1027.68 945.68 118.51 o 0 0 2 2879.26 2793.85 342.84 o 2 0 2 66.48 70.18 5.35 o 4 0 2 2438.78 2346.30 427.65 o 6 0 2 4824.37 5534.94 68.95 o 8 0 2 443.18 394.60 21.01 o 10 0 2 378.00 372.64 22.73 o 12 0 2 256.46 245.81 14.58 o 14 0 2 55.44 74.49 14.52 o 16 0 2 47.62 43.36 13.56 o 18 0 2 188.13 215.45 25.40 o -19 1 2 37.82 28.33 9.16 o -17 1 2 20.37 36.66 9.25 o -15 1 2 56.92 88.05 11.41 o -13 1 2 1308.15 1260.53 33.82 o -11 1 2 321.06 302.65 15.39 o -9 1 2 93.58 96.46 8.15 o -7 1 2 9.52 11.83 3.50 o -5 1 2 1192.68 1228.05 38.28 o -3 1 2 12.35 14.51 1.76 o -1 1 2 3980.26 3653.86 164.14 o 1 1 2 75.60 77.69 3.25 o 3 1 2 29.42 34.75 2.66 o 5 1 2 499.28 494.42 21.44 o 7 1 2 397.36 347.93 19.55 o 9 1 2 19.32 15.92 3.09 o 11 1 2 446.40 477.87 23.68 o 13 1 2 69.73 77.93 8.04 o 15 1 2 4.33 2.12 3.87 o 17 1 2 113.49 115.73 14.70 o -18 2 2 12.80 12.30 5.78 o -16 2 2 70.99 67.09 9.08 o -14 2 2 5.59 5.59 3.90 o -12 2 2 334.41 295.70 15.93 o -10 2 2 74.29 60.81 6.30 o -8 2 2 1834.54 1834.90 54.17 o -6 2 2 822.16 811.61 22.56 o -4 2 2 1489.05 933.05 348.01 o -2 2 2 569.46 578.09 17.52 o 0 2 2 1570.98 1565.20 70.30 o 2 2 2 2.51 0.86 0.90 o 4 2 2 974.41 1030.72 41.84 o 6 2 2 2905.65 3015.65 144.90 o 8 2 2 196.11 177.78 9.28 o 10 2 2 230.96 237.46 22.36 o 12 2 2 169.65 167.12 21.58 o 14 2 2 38.47 39.88 8.98 o 16 2 2 32.22 23.17 7.97 o -17 3 2 10.28 -0.57 4.65 o -15 3 2 15.83 24.69 6.14 o -13 3 2 588.29 557.84 48.61 o -11 3 2 138.89 140.56 8.35 o -9 3 2 12.49 9.04 2.95 o -7 3 2 0.39 0.06 1.62 o -5 3 2 543.83 480.59 26.56 o -3 3 2 15.74 8.72 1.78 o -1 3 2 963.04 896.38 38.81 o 1 3 2 32.32 33.75 3.93 o 3 3 2 14.71 16.94 3.32 o 5 3 2 138.64 156.07 7.97 o 7 3 2 146.94 149.81 8.84 o 9 3 2 19.12 21.86 6.14 o 11 3 2 170.30 165.45 19.77 o 13 3 2 34.67 26.19 7.55 o 15 3 2 1.60 -0.85 4.92 o 17 3 2 53.66 70.45 13.05 o -16 4 2 20.32 12.97 7.41 o -14 4 2 0.38 3.13 4.65 o -12 4 2 81.07 83.49 7.66 o -10 4 2 11.85 15.68 3.97 o -8 4 2 494.03 492.43 24.18 o -6 4 2 202.17 195.75 8.25 o -4 4 2 207.48 219.27 8.18 o -2 4 2 154.69 148.43 7.24 o 0 4 2 302.70 293.78 10.91 o 2 4 2 0.68 1.67 2.04 o 4 4 2 156.23 158.10 8.69 o 6 4 2 743.50 772.52 26.73 o 8 4 2 22.05 20.58 4.92 o 10 4 2 70.50 99.83 12.13 o 12 4 2 51.62 52.25 10.20 o 14 4 2 13.35 9.22 6.72 o 16 4 2 9.22 12.34 7.68 o -15 5 2 0.39 2.71 6.78 o -13 5 2 129.53 137.80 12.27 o -11 5 2 18.41 19.95 5.79 o -9 5 2 2.42 1.45 3.49 o -7 5 2 1.15 -1.08 2.42 o -5 5 2 68.16 83.84 7.80 o -3 5 2 0.29 -1.29 2.29 o -1 5 2 134.63 138.40 9.89 o 1 5 2 7.65 9.56 3.56 o 3 5 2 7.10 4.36 3.02 o 5 5 2 47.88 54.80 6.93 o 7 5 2 11.96 16.95 4.85 o 9 5 2 2.99 3.16 4.22 o 11 5 2 23.19 21.67 5.98 o 13 5 2 10.16 13.13 6.91 o -14 6 2 0.13 -1.54 5.18 o -12 6 2 8.59 8.27 6.87 o -10 6 2 1.16 -0.93 4.80 o -8 6 2 94.55 95.83 12.69 o -6 6 2 49.02 43.15 9.25 o -4 6 2 18.09 12.41 5.87 o -2 6 2 21.88 26.40 5.58 o 0 6 2 16.27 16.93 4.92 o 2 6 2 0.08 -0.46 3.55 o 4 6 2 32.16 32.86 6.33 o 6 6 2 103.80 137.74 11.05 o 8 6 2 0.13 1.13 4.22 o 10 6 2 13.90 17.61 6.46 o 12 6 2 7.44 6.10 5.66 o -11 7 2 0.56 1.09 6.68 o -9 7 2 0.64 -0.79 6.28 o -7 7 2 0.81 0.78 5.71 o -5 7 2 1.80 7.93 6.21 o -3 7 2 1.01 3.14 5.33 o -1 7 2 15.81 8.48 6.21 o 1 7 2 1.97 0.00 5.27 o 3 7 2 0.94 1.39 4.33 o 5 7 2 14.80 11.59 5.48 o 7 7 2 0.01 -1.39 4.77 o 9 7 2 0.04 3.65 5.87 o -6 8 2 9.24 -1.91 6.66 o -4 8 2 0.46 -0.67 6.48 o -2 8 2 1.80 2.85 6.25 o 0 8 2 0.00 3.26 6.17 o 2 8 2 0.13 3.61 6.48 o 4 8 2 5.38 7.79 7.42 o -18 0 3 174.06 162.92 23.87 o -16 0 3 22.92 8.79 8.59 o -14 0 3 201.54 149.93 18.72 o -12 0 3 629.26 632.97 34.00 o -10 0 3 546.23 614.06 30.94 o -8 0 3 1032.48 981.16 35.53 o -6 0 3 12.45 9.55 4.97 o -4 0 3 33.95 35.66 5.30 o -2 0 3 522.18 585.27 57.20 o 0 0 3 5251.92 5081.95 639.56 o 2 0 3 546.50 433.08 61.02 o 4 0 3 377.20 331.84 26.59 o 6 0 3 110.46 106.45 6.24 o 8 0 3 22.38 25.33 5.60 o 10 0 3 2.06 0.25 3.29 o 12 0 3 423.12 317.98 67.33 o 14 0 3 102.90 133.59 13.43 o 16 0 3 87.26 98.69 13.17 o -19 1 3 108.29 106.14 14.57 o -17 1 3 41.45 46.46 10.17 o -15 1 3 0.01 -0.90 3.74 o -13 1 3 42.25 37.08 7.78 o -11 1 3 42.40 49.53 13.56 o -9 1 3 652.91 663.27 21.80 o -7 1 3 1524.14 1536.15 30.24 o -5 1 3 164.25 169.64 8.24 o -3 1 3 222.69 243.42 10.29 o -1 1 3 617.54 579.59 29.06 o 1 1 3 389.07 349.63 18.40 o 3 1 3 921.96 841.62 51.71 o 5 1 3 1874.50 1812.80 133.03 o 7 1 3 1.95 -0.62 1.61 o 9 1 3 150.02 149.82 8.24 o 11 1 3 548.53 563.46 32.36 o 13 1 3 69.65 85.96 11.05 o 15 1 3 30.20 26.14 8.21 o 17 1 3 55.80 62.75 12.22 o -18 2 3 118.42 127.48 12.74 o -16 2 3 13.93 17.01 5.71 o -14 2 3 138.07 107.80 13.25 o -12 2 3 437.15 433.74 32.73 o -10 2 3 372.63 369.23 14.80 o -8 2 3 578.86 537.51 20.87 o -6 2 3 2.22 2.35 1.59 o -4 2 3 41.58 37.81 3.15 o -2 2 3 401.84 438.23 24.86 o 0 2 3 2939.86 2983.55 146.48 o 2 2 3 337.53 285.62 10.73 o 4 2 3 238.43 233.46 13.17 o 6 2 3 42.46 42.11 5.09 o 8 2 3 15.23 16.67 5.19 o 10 2 3 4.01 -1.20 3.30 o 12 2 3 288.55 287.90 17.59 o 14 2 3 62.66 83.38 11.91 o 16 2 3 57.46 66.10 20.15 o -17 3 3 16.38 22.56 6.89 o -15 3 3 2.09 -0.48 3.49 o -13 3 3 37.37 36.48 6.61 o -11 3 3 9.05 8.28 3.30 o -9 3 3 287.69 287.32 10.77 o -7 3 3 589.64 579.40 26.48 o -5 3 3 41.86 48.97 3.99 o -3 3 3 18.15 18.96 2.66 o -1 3 3 198.05 190.66 8.94 o 1 3 3 154.02 156.18 9.76 o 3 3 3 279.03 274.93 9.93 o 5 3 3 678.79 687.94 16.53 o 7 3 3 0.23 1.81 3.38 o 9 3 3 66.09 70.55 9.41 o 11 3 3 223.17 241.93 16.52 o 13 3 3 30.23 25.62 9.93 o 15 3 3 10.16 4.98 6.36 o -16 4 3 1.79 3.27 5.28 o -14 4 3 45.30 42.84 7.80 o -12 4 3 142.55 132.39 9.44 o -10 4 3 112.65 102.71 7.91 o -8 4 3 104.54 116.60 7.44 o -6 4 3 0.02 0.19 2.12 o -4 4 3 9.10 5.48 2.76 o -2 4 3 158.24 152.86 7.70 o 0 4 3 693.53 715.31 42.76 o 2 4 3 95.81 96.06 7.14 o 4 4 3 46.34 49.04 5.99 o 6 4 3 7.05 4.55 6.21 o 8 4 3 2.08 -0.38 3.71 o 10 4 3 7.82 2.86 4.70 o 12 4 3 95.10 95.28 12.94 o 14 4 3 14.65 12.38 7.83 o -15 5 3 3.87 -1.75 6.33 o -13 5 3 20.20 16.20 6.02 o -11 5 3 0.39 -1.73 3.20 o -9 5 3 67.23 67.39 8.39 o -7 5 3 106.68 122.52 9.88 o -5 5 3 8.24 13.25 4.42 o -3 5 3 0.47 0.14 2.84 o -1 5 3 14.38 14.10 3.34 o 1 5 3 29.37 35.52 4.96 o 3 5 3 32.55 28.94 8.59 o 5 5 3 140.12 134.36 12.61 o 7 5 3 0.29 -2.29 3.51 o 9 5 3 12.73 18.60 7.32 o 11 5 3 40.19 47.65 10.82 o 13 5 3 5.27 -0.04 5.46 o -12 6 3 22.39 8.50 7.56 o -10 6 3 14.62 23.76 8.24 o -8 6 3 4.89 8.04 6.28 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