data_2020119 _cell_angle_alpha 61.618 _cell_angle_beta 72.804 _cell_angle_gamma 71.605 _cell_length_a 11.0097 _cell_length_b 12.7082 _cell_length_c 13.0269 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8055 _cod_data_source_file sk3599IVsup5.hkl _cod_data_source_block IV _shelx_title ' wa1657 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.62 _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 2120.99 2132.85 85.88 o 3 0 0 6149.62 6980.95 148.73 o 4 0 0 409.11 487.28 43.25 o 5 0 0 651.18 710.94 43.43 o 6 0 0 694.93 814.24 41.16 o 7 0 0 83.70 102.41 30.54 o 8 0 0 219.58 207.19 32.27 o 9 0 0 39.33 66.91 34.80 o 10 0 0 122.69 165.73 40.67 o 11 0 0 17.80 17.71 39.08 o 12 0 0 3.78 41.48 44.77 o -12 1 0 4.20 42.42 43.10 o -11 1 0 84.82 89.39 40.24 o -10 1 0 3.34 24.93 36.10 o -9 1 0 40.79 75.06 32.28 o -8 1 0 8.15 -7.83 28.63 o -7 1 0 366.53 264.39 34.31 o -6 1 0 1054.37 929.25 41.48 o -5 1 0 210.12 213.09 34.62 o -4 1 0 399.93 426.95 41.67 o -3 1 0 353.73 359.22 42.34 o -2 1 0 731.80 504.46 49.73 o 2 1 0 17.29 20.01 47.03 o 3 1 0 4275.67 4100.60 101.43 o 4 1 0 44.64 82.56 38.47 o 5 1 0 127.75 167.99 35.45 o 6 1 0 184.89 161.97 32.00 o 7 1 0 2.15 3.71 28.10 o 8 1 0 242.31 317.12 37.24 o 9 1 0 461.09 486.52 40.28 o 10 1 0 216.23 227.45 40.71 o 11 1 0 11.41 17.35 38.26 o 12 1 0 33.35 63.02 42.90 o -12 2 0 10.99 33.88 43.32 o -11 2 0 34.45 20.15 41.24 o -10 2 0 935.27 935.96 52.31 o -9 2 0 84.74 123.53 34.26 o -8 2 0 1.30 6.41 30.34 o -7 2 0 1947.15 1740.68 156.79 o -6 2 0 1743.00 1540.45 46.09 o -5 2 0 102.03 93.99 30.75 o -4 2 0 189.36 134.35 31.58 o -3 2 0 2785.64 2757.62 61.19 o -2 2 0 11.92 15.70 35.01 o -1 2 0 151.54 104.44 36.84 o 0 2 0 175.18 263.93 33.51 o 1 2 0 3230.38 3588.02 107.36 o 2 2 0 974.26 1071.68 72.25 o 3 2 0 244.52 282.12 60.15 o 4 2 0 1630.85 1744.68 54.87 o 5 2 0 39.99 48.32 31.69 o 6 2 0 659.31 617.70 37.31 o 7 2 0 765.84 734.04 38.22 o 8 2 0 726.04 704.44 37.69 o 9 2 0 189.70 209.23 35.94 o 10 2 0 72.06 71.33 35.33 o 11 2 0 12.83 26.34 34.95 o 12 2 0 0.37 -11.66 37.56 o -11 3 0 9.82 20.93 40.50 o -10 3 0 314.75 357.23 43.14 o -9 3 0 67.71 69.90 37.09 o -8 3 0 0.33 39.55 31.29 o -7 3 0 0.79 -7.77 28.43 o -6 3 0 22.06 61.66 29.73 o -5 3 0 15.75 28.41 26.56 o -4 3 0 5.98 12.94 25.72 o -3 3 0 447.67 354.56 33.00 o -2 3 0 1875.22 1872.97 60.18 o -1 3 0 5485.39 5190.06 382.68 o 0 3 0 47.73 15.67 31.35 o 1 3 0 98.58 33.71 48.11 o 3 3 0 1619.82 1400.46 64.43 o 4 3 0 0.04 2.81 47.18 o 5 3 0 356.13 412.56 46.61 o 6 3 0 781.45 723.97 33.56 o 7 3 0 2235.80 2168.30 50.11 o 8 3 0 30.64 40.34 27.66 o 9 3 0 170.38 227.42 32.98 o 10 3 0 265.60 262.04 35.94 o 11 3 0 46.95 -29.33 63.31 o 12 3 0 32.43 61.84 65.00 o -11 4 0 29.82 31.38 34.24 o -10 4 0 125.54 136.78 50.39 o -9 4 0 32.05 45.65 36.41 o -8 4 0 43.91 41.76 29.75 o -7 4 0 147.94 161.18 30.51 o -6 4 0 541.18 566.86 37.24 o -5 4 0 154.27 153.94 28.80 o -4 4 0 272.59 246.96 26.96 o -3 4 0 414.61 411.60 26.94 o -2 4 0 232.10 179.02 26.17 o -1 4 0 11.30 11.10 25.86 o 0 4 0 14841.84 15301.31 453.20 o 1 4 0 1432.69 1798.13 46.76 o 2 4 0 3070.74 3493.03 78.60 o 4 4 0 2.24 12.54 35.30 o 5 4 0 9.67 13.11 35.62 o 6 4 0 453.05 492.58 44.13 o 7 4 0 22.66 30.85 37.39 o 8 4 0 59.81 43.47 42.35 o 9 4 0 152.71 164.81 48.95 o 10 4 0 177.78 191.55 57.37 o 11 4 0 107.44 141.35 60.78 o 12 4 0 13.35 -24.58 63.31 o -10 5 0 22.23 45.72 29.08 o -9 5 0 69.81 48.21 30.73 o -8 5 0 285.38 315.57 31.23 o -7 5 0 1.92 4.54 24.68 o -6 5 0 39.51 90.50 24.59 o -5 5 0 530.34 473.87 29.04 o -4 5 0 1004.91 800.23 30.12 o -3 5 0 14.85 40.34 24.55 o -2 5 0 716.89 659.86 30.50 o -1 5 0 8.66 21.12 24.72 o 0 5 0 3627.22 3540.21 171.73 o 1 5 0 14.54 32.69 25.12 o 2 5 0 2438.96 2445.07 65.55 o 3 5 0 1190.97 1101.47 45.22 o 4 5 0 0.02 -3.06 23.69 o 5 5 0 0.31 16.60 35.60 o 6 5 0 1.64 -7.90 34.10 o 7 5 0 79.46 122.46 43.01 o 8 5 0 142.01 137.45 38.16 o 9 5 0 414.89 471.65 58.14 o 10 5 0 538.30 577.32 64.84 o 11 5 0 197.09 140.06 60.64 o 12 5 0 13.88 30.20 63.83 o -10 6 0 6.93 20.58 32.33 o -9 6 0 54.76 56.07 32.23 o -8 6 0 16.86 -5.90 27.44 o -7 6 0 0.02 20.87 26.02 o -6 6 0 132.24 156.36 25.02 o -5 6 0 3.11 14.18 23.97 o -4 6 0 16.46 32.13 25.67 o -3 6 0 76.24 86.56 23.43 o -2 6 0 322.63 316.92 25.74 o -1 6 0 16.21 9.18 23.38 o 0 6 0 952.39 1016.16 32.75 o 1 6 0 2079.32 1681.78 49.21 o 2 6 0 3487.27 3600.88 70.54 o 3 6 0 835.69 708.31 39.79 o 4 6 0 4967.76 4823.99 81.38 o 5 6 0 0.04 -5.71 23.70 o 6 6 0 176.19 211.53 38.87 o 7 6 0 722.24 678.74 48.57 o 8 6 0 974.18 935.35 52.66 o 9 6 0 988.39 1021.88 60.45 o 10 6 0 9.74 80.10 54.21 o 11 6 0 38.49 61.65 50.83 o 12 6 0 128.90 124.72 69.26 o -9 7 0 47.34 51.93 36.63 o -8 7 0 112.00 76.56 29.99 o -7 7 0 83.81 54.15 26.21 o -6 7 0 7.30 32.48 44.82 o -5 7 0 20.64 47.27 25.17 o -4 7 0 330.58 309.05 27.53 o -3 7 0 5.17 0.23 21.93 o -2 7 0 23.31 43.59 20.98 o -1 7 0 0.61 -14.80 25.76 o 0 7 0 2736.25 2644.77 116.08 o 1 7 0 945.30 807.97 36.78 o 2 7 0 730.26 809.40 46.20 o 3 7 0 26.68 71.35 35.81 o 4 7 0 651.44 577.02 41.43 o 5 7 0 131.36 140.88 26.07 o 6 7 0 494.65 545.38 30.78 o 7 7 0 300.20 311.39 28.33 o 8 7 0 1968.29 1959.51 78.10 o 9 7 0 483.39 469.63 34.67 o 10 7 0 0.04 50.20 53.28 o 11 7 0 75.27 111.86 61.05 o 12 7 0 2.21 51.79 38.07 o -8 8 0 53.13 98.06 31.87 o -7 8 0 463.89 416.36 33.23 o -6 8 0 255.69 283.58 28.51 o -5 8 0 7.46 -6.86 25.26 o -4 8 0 17.31 51.75 23.92 o -3 8 0 35.41 38.94 25.61 o -2 8 0 352.37 370.07 30.45 o -1 8 0 147.52 154.48 26.96 o 0 8 0 120.50 138.36 25.03 o 1 8 0 8.95 16.93 30.85 o 2 8 0 3560.66 3132.43 58.71 o 3 8 0 1873.75 1986.66 56.04 o 4 8 0 308.94 307.68 39.60 o 5 8 0 310.96 285.24 28.14 o 6 8 0 232.68 235.40 28.34 o 7 8 0 72.24 106.85 25.98 o 8 8 0 76.06 85.99 30.56 o 9 8 0 83.20 53.18 32.39 o 10 8 0 11.94 8.19 30.95 o 11 8 0 167.38 208.87 77.38 o -7 9 0 77.14 74.47 30.02 o -6 9 0 212.25 275.46 30.78 o -5 9 0 30.49 21.71 27.39 o -4 9 0 363.32 377.29 28.79 o -3 9 0 25.26 72.12 23.89 o -2 9 0 33.60 58.51 26.40 o -1 9 0 15.45 27.60 21.44 o 0 9 0 25.94 76.07 31.26 o 1 9 0 194.15 146.01 32.46 o 2 9 0 78.38 83.98 31.16 o 3 9 0 255.48 254.89 32.16 o 4 9 0 3.78 13.41 36.14 o 5 9 0 9.13 15.32 30.34 o 6 9 0 21.77 39.55 26.68 o 7 9 0 11.68 41.94 36.82 o 8 9 0 11.02 30.50 28.62 o 9 9 0 16.87 8.13 27.51 o 10 9 0 629.26 685.89 71.41 o 11 9 0 258.01 184.03 37.01 o -6 10 0 18.00 46.67 25.99 o -5 10 0 9.00 22.81 27.06 o -4 10 0 253.12 248.34 33.10 o -3 10 0 201.05 212.85 29.65 o -2 10 0 131.26 110.02 36.71 o -1 10 0 381.03 414.40 29.46 o 0 10 0 128.02 114.36 38.43 o 1 10 0 112.90 167.85 34.90 o 2 10 0 1.71 -22.72 31.35 o 3 10 0 243.08 239.99 33.59 o 4 10 0 70.52 47.56 28.67 o 5 10 0 0.69 21.15 36.71 o 6 10 0 362.90 382.25 29.46 o 7 10 0 0.00 26.25 27.58 o 8 10 0 25.86 45.53 28.18 o 9 10 0 23.10 -28.21 31.00 o 10 10 0 535.32 360.40 56.40 o -5 11 0 12.86 65.15 30.19 o -4 11 0 47.23 22.61 35.08 o -3 11 0 40.07 53.20 27.70 o -2 11 0 3.34 9.35 26.90 o -1 11 0 79.86 56.34 38.78 o 0 11 0 395.77 443.96 45.30 o 1 11 0 85.88 176.31 43.04 o 2 11 0 2.28 20.26 28.92 o 3 11 0 11.44 21.95 27.33 o 4 11 0 345.21 337.27 39.81 o 5 11 0 10.56 16.35 36.69 o 6 11 0 82.74 124.47 28.00 o 7 11 0 5.38 5.87 28.45 o 8 11 0 6.08 -24.82 27.83 o 9 11 0 148.63 150.77 62.02 o -4 12 0 40.94 60.64 47.72 o -3 12 0 8.76 -23.36 42.79 o -2 12 0 203.57 250.56 43.91 o -1 12 0 0.08 62.69 33.69 o 0 12 0 112.02 139.06 41.78 o 1 12 0 3.91 -28.86 39.87 o 2 12 0 202.88 234.01 44.34 o 3 12 0 243.75 246.84 41.48 o 4 12 0 0.11 21.95 30.61 o 5 12 0 88.22 83.56 39.79 o 6 12 0 61.65 79.13 28.35 o 7 12 0 22.19 16.52 29.93 o 8 12 0 0.13 46.82 68.64 o -1 13 0 183.35 260.86 49.25 o 0 13 0 44.30 81.93 46.14 o 1 13 0 0.95 44.97 37.31 o 2 13 0 7.13 -7.69 41.07 o 3 13 0 193.62 203.19 45.38 o 4 13 0 108.55 97.46 39.69 o 5 13 0 5.07 -20.82 37.19 o 6 13 0 1.47 17.08 24.09 o -5 -13 1 0.02 31.19 39.83 o -4 -13 1 0.71 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