data_4031302 _cell_angle_alpha 90 _cell_angle_beta 100.2115(12) _cell_angle_gamma 90 _cell_length_a 7.63691(19) _cell_length_b 11.76903(33) _cell_length_c 7.55678(18) _cod_data_source_file RbHTBA.fcf _cod_data_source_block b _shelx_f_squared_multiplier 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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_meas _refln_F_squared_calc _refln_phase_calc 0 0 1 22.94 22.56 180.00000 1 1 0 0.12 0.12 180.00000 0 2 0 18.97 20.40 180.00000 1 -1 -1 1.41 1.47 0.00000 0 2 1 298.62 304.22 0.00000 1 1 1 7.94 8.08 0.00000 2 0 0 33.79 33.39 180.00000 0 0 2 48.24 48.59 0.00000 2 0 -1 83.21 85.46 180.00000 1 3 0 16.62 16.33 180.00000 1 -1 -2 26.24 24.26 0.00000 1 -3 -1 91.99 89.02 180.00000 2 2 0 502.19 500.32 180.00000 0 2 2 261.71 255.19 180.00000 2 0 1 767.79 746.66 180.00000 2 -2 -1 341.30 345.00 0.00000 1 3 1 105.22 109.90 0.00000 1 1 2 39.56 39.21 180.00000 0 4 0 172.59 175.11 0.00000 2 0 -2 201.87 204.50 0.00000 2 2 1 105.92 103.09 0.00000 0 4 1 430.05 430.45 180.00000 1 -3 -2 5.28 5.27 0.00000 2 -2 -2 408.55 396.58 180.00000 0 0 3 108.96 104.54 180.00000 3 -1 -1 6.33 6.17 180.00000 3 1 0 0.92 0.89 0.00000 1 3 2 3.75 3.57 0.00000 2 0 2 126.54 119.90 0.00000 1 -1 -3 78.91 74.97 180.00000 2 4 0 126.22 125.60 0.00000 0 4 2 17.69 17.61 0.00000 0 2 3 437.61 427.90 0.00000 2 -4 -1 7.15 7.01 180.00000 2 0 -3 140.69 140.74 180.00000 2 2 2 108.97 107.72 180.00000 1 5 0 0.04 0.04 180.00000 3 -1 -2 1.97 1.95 0.00000 3 1 1 12.88 12.75 180.00000 1 1 3 0.20 0.20 0.00000 1 -5 -1 0.18 0.17 0.00000 2 4 1 132.28 136.56 180.00000 1 5 1 4.43 4.55 0.00000 3 -3 -1 7.24 7.44 0.00000 3 3 0 49.43 51.02 0.00000 2 -2 -3 87.27 90.16 0.00000 1 -3 -3 0.03 0.03 0.00000 2 -4 -2 193.89 187.36 0.00000 1 -5 -2 6.83 6.83 0.00000 3 -3 -2 8.77 8.78 180.00000 0 6 0 16.62 16.71 180.00000 3 3 1 21.19 21.52 180.00000 1 3 3 2.88 2.89 180.00000 2 0 3 51.87 52.47 180.00000 3 -1 -3 108.54 109.69 0.00000 4 0 -1 160.19 159.24 180.00000 3 1 2 2.25 2.23 0.00000 0 6 1 23.14 23.02 0.00000 0 4 3 86.06 85.59 180.00000 1 5 2 10.65 10.74 180.00000 4 0 0 137.18 138.49 0.00000 2 4 2 360.62 367.68 0.00000 1 -1 -4 64.39 62.51 180.00000 0 0 4 77.88 75.72 0.00000 2 2 3 50.05 50.62 0.00000 4 0 -2 81.44 83.23 0.00000 4 -2 -1 108.68 110.78 0.00000 2 0 -4 73.19 72.13 0.00000 2 -4 -3 182.14 177.21 180.00000 4 2 0 99.54 97.24 180.00000 0 2 4 213.05 213.57 180.00000 4 0 1 13.88 14.30 0.00000 3 -3 -3 0.91 0.92 0.00000 2 6 0 100.61 102.05 180.00000 0 6 2 235.20 238.52 180.00000 4 -2 -2 26.46 26.98 180.00000 3 3 2 21.91 22.46 180.00000 2 -6 -1 254.16 259.74 0.00000 2 -2 -4 24.24 24.72 180.00000 3 -5 -1 2.72 2.76 180.00000 1 1 4 72.31 73.28 0.00000 3 5 0 0.35 0.35 0.00000 1 -5 -3 26.38 26.30 180.00000 1 -3 -4 0.40 0.40 0.00000 4 2 1 220.19 221.02 0.00000 2 6 1 63.04 63.09 0.00000 4 0 -3 40.87 39.82 180.00000 1 7 0 4.83 4.72 180.00000 3 -5 -2 0.26 0.26 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