data_2020054 _cell_angle_alpha 111.034 _cell_angle_beta 115.407 _cell_angle_gamma 92.872 _cell_length_a 8.8870 _cell_length_b 9.1180 _cell_length_c 10.0990 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ku3161Isup2.hkl _cod_data_source_block I _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.27 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 0 746.34 714.91 33.93 o 3 0 0 7375.06 6904.21 261.47 o 4 0 0 12284.48 11936.74 447.65 o 5 0 0 5516.53 5188.09 208.52 o 6 0 0 331.38 305.33 33.93 o 7 0 0 2645.99 2687.55 127.43 o 8 0 0 3079.24 3118.65 147.29 o 9 0 0 910.08 894.07 78.61 o -9 1 0 216.17 172.94 42.20 o -8 1 0 566.43 582.52 54.61 o -7 1 0 5806.19 5466.94 228.38 o -6 1 0 3744.07 3643.25 157.21 o -5 1 0 1044.42 1073.20 60.40 o -4 1 0 1817.58 1968.49 87.71 o -3 1 0 14379.19 14958.23 397.92 o -2 1 0 15639.23 16237.66 429.70 o -1 1 0 2260.15 2486.48 98.47 o 0 1 0 4296.36 4133.10 161.35 o 1 1 0 13587.27 12290.30 313.01 o 2 1 0 6901.67 6176.83 177.27 o 3 1 0 59.76 70.66 8.35 o 4 1 0 496.06 364.90 32.27 o 5 1 0 5848.34 5632.15 153.29 o 6 1 0 4658.36 4454.53 127.55 o 7 1 0 591.54 584.92 35.46 o 8 1 0 312.40 303.09 29.10 o 9 1 0 1203.33 1101.33 72.82 o -9 2 0 2504.91 2468.27 133.22 o -8 2 0 1945.99 1934.57 109.22 o -7 2 0 522.65 551.91 50.47 o -6 2 0 4376.91 4396.22 185.35 o -5 2 0 6707.38 7243.17 200.68 o -4 2 0 2746.33 2890.36 84.83 o -3 2 0 1986.29 2316.89 68.16 o -2 2 0 5151.21 5300.16 144.39 o -1 2 0 27654.70 27692.15 1059.96 o 0 2 0 11410.38 11119.59 285.43 o 1 2 0 565.19 610.66 26.48 o 2 2 0 9300.55 8976.88 190.70 o 3 2 0 8117.95 7632.58 198.79 o 4 2 0 5201.23 5423.49 210.14 o 5 2 0 562.80 564.47 42.61 o 6 2 0 1683.76 1748.73 61.56 o 7 2 0 3311.27 3594.54 160.52 o 8 2 0 1698.48 1580.42 86.88 o -9 3 0 296.40 313.60 52.96 o 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3783.08 155.56 o 7 4 0 1330.12 1482.78 82.74 o -9 5 0 2219.74 2249.83 134.87 o -8 5 0 1563.75 1806.32 112.53 o -7 5 0 1033.63 971.42 76.13 o -6 5 0 1030.58 1098.68 49.23 o -5 5 0 5053.76 5542.78 162.32 o -4 5 0 6824.85 7496.75 210.75 o -3 5 0 3056.49 3466.32 103.65 o -2 5 0 1349.75 1432.31 73.64 o -1 5 0 9831.13 10275.23 409.59 o 0 5 0 7829.30 7605.94 205.55 o 1 5 0 603.05 587.97 49.23 o 2 5 0 2314.84 2170.17 68.68 o 3 5 0 5516.82 5086.19 142.54 o 4 5 0 2838.54 2728.92 114.19 o 5 5 0 783.79 821.65 53.78 o 6 5 0 115.56 148.94 29.79 o 7 5 0 1826.52 2062.82 106.74 o -9 6 0 0.50 14.89 43.03 o -8 6 0 1421.42 1555.60 106.74 o -7 6 0 3359.67 3383.43 164.66 o -6 6 0 2237.53 2382.91 85.12 o -5 6 0 601.30 645.75 38.02 o -4 6 0 3481.80 3557.86 110.47 o -3 6 0 6715.90 7381.88 207.94 o -2 6 0 7501.54 8202.48 335.12 o -1 6 0 21.13 52.96 21.51 o 0 6 0 5115.94 5060.40 172.11 o 1 6 0 5353.06 5321.59 151.12 o 2 6 0 2442.34 2329.61 118.74 o 3 6 0 1572.90 1490.29 56.43 o 4 6 0 1139.88 1073.20 62.06 o 5 6 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