data_2019829 _audit_creation_date 14-12-18 _audit_creation_method CRYSTALS _cell_angle_alpha 90.899(6) _cell_angle_beta 97.203(5) _cell_angle_gamma 91.200(6) _cell_length_a 9.6432(5) _cell_length_b 10.7960(10) _cell_length_c 16.1673(10) _[local]_cod_data_source_file su5044Isup2.hkl _[local]_cod_data_source_block I 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_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_refinement_weight 1 0 0 15.61 0.00 2.24 l 0.0000E+00 2 0 0 27452.55 27483.93 191.60 o 0.2841E-06 3 0 0 908.81 834.62 19.41 o 0.2390E-03 4 0 0 41.20 33.77 3.42 o 0.2860E-01 5 0 0 779.15 711.11 15.63 o 0.3253E-03 6 0 0 874.50 920.62 18.58 o 0.2197E-03 7 0 0 4.15 5.54 3.48 o 0.6836E-01 8 0 0 125.98 121.40 9.74 o 0.4479E-02 9 0 0 18.49 15.77 3.45 o 0.4719E-01 10 0 0 462.09 434.25 15.31 o 0.7386E-03 11 0 0 115.15 120.22 7.94 o 0.5414E-02 -11 1 0 776.38 688.52 20.02 o 0.3211E-03 -10 1 0 358.11 352.69 13.11 o 0.1085E-02 -9 1 0 477.45 457.08 11.78 o 0.7401E-03 -8 1 0 119.02 138.16 9.14 o 0.4407E-02 -7 1 0 12.91 9.90 3.41 o 0.5734E-01 -6 1 0 62.14 63.58 5.26 o 0.1311E-01 -5 1 0 369.05 351.96 9.21 o 0.1183E-02 -4 1 0 2016.55 1783.60 18.81 o 0.5825E-04 -3 1 0 2312.43 2174.61 47.45 o 0.3846E-04 -2 1 0 1258.08 1375.78 27.94 o 0.1037E-03 -1 1 0 177.75 0.00 7.19 l 0.0000E+00 0 1 0 1195.54 0.00 17.26 l 0.0000E+00 1 1 0 57.11 0.00 3.08 l 0.0000E+00 2 1 0 7167.02 7212.04 71.78 o 0.4053E-05 3 1 0 389.21 378.21 11.64 o 0.1012E-02 4 1 0 2576.89 2389.00 33.70 o 0.3339E-04 5 1 0 18.64 15.56 2.76 o 0.5934E-01 6 1 0 23.45 15.30 4.65 o 0.3147E-01 7 1 0 5.40 0.32 4.84 o 0.4097E-01 8 1 0 150.00 158.83 10.37 o 0.3396E-02 9 1 0 73.17 77.56 6.02 o 0.1004E-01 10 1 0 7.91 7.75 4.40 o 0.4281E-01 11 1 0 128.30 124.79 7.12 o 0.5428E-02 -11 2 0 47.73 43.15 5.09 o 0.1770E-01 -10 2 0 6045.53 5629.94 69.32 o 0.6223E-05 -9 2 0 168.48 178.45 8.49 o 0.3363E-02 -8 2 0 4053.19 4067.07 62.98 o 0.1221E-04 -7 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9731.77 9745.47 81.85 o 0.2234E-05 1 -6 9 342.22 343.04 12.81 o 0.1152E-02 2 -6 9 729.22 819.55 19.08 o 0.2767E-03 3 -6 9 -3.11 1.46 3.47 o 0.7694E-01 4 -6 9 6.25 2.69 3.12 o 0.8585E-01 5 -6 9 20.24 21.40 4.15 o 0.3403E-01 6 -6 9 359.45 392.84 12.60 o 0.9882E-03 7 -6 9 23.09 22.31 3.88 o 0.3549E-01 8 -6 9 15.23 7.18 2.80 o 0.7657E-01 -10 -5 9 899.17 900.57 29.57 o 0.1989E-03 -9 -5 9 365.96 368.14 11.38 o 0.1079E-02 -8 -5 9 276.34 274.55 11.39 o 0.1637E-02 -7 -5 9 90.71 90.41 7.01 o 0.7684E-02 -6 -5 9 54.93 63.64 4.94 o 0.1418E-01 -5 -5 9 3.57 1.34 3.60 o 0.7162E-01 -4 -5 9 943.58 989.66 21.95 o 0.1882E-03 -3 -5 9 12.54 12.57 3.60 o 0.5071E-01 -2 -5 9 346.88 390.41 12.35 o 0.1018E-02 -1 -5 9 115.11 126.34 8.43 o 0.5022E-02 0 -5 9 3053.86 3169.37 34.34 o 0.2091E-04 1 -5 9 654.22 602.96 15.26 o 0.4352E-03 2 -5 9 2365.67 2565.89 42.97 o 0.3148E-04 3 -5 9 4.31 11.65 3.80 o 0.5196E-01 4 -5 9 16.73 8.06 5.56 o 0.2725E-01 5 -5 9 60.40 58.93 4.56 o 0.1527E-01 6 -5 9 38.60 28.54 4.64 o 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