data_2240629 _cell_angle_alpha 75.467 _cell_angle_beta 88.120 _cell_angle_gamma 69.487 _cell_length_a 5.6519 _cell_length_b 7.5809 _cell_length_c 10.3100 _exptl_crystal_F_000 190.00 _reflns_d_resolution_high 0.7675 _cod_data_source_file su5097Isup2.hkl _cod_data_source_block I _shelx_title ' mo_1401hc12_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 77.23 _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 1 0 0 9.65 10.51 0.29 o 2 0 0 0.07 0.00 0.10 o 3 0 0 329.63 319.50 4.30 o 4 0 0 0.59 0.31 0.15 o 5 0 0 98.40 97.59 1.55 o 6 0 0 18.86 20.12 0.65 o -6 1 0 0.71 -0.23 0.30 o -5 1 0 125.71 129.63 1.62 o -4 1 0 257.61 248.26 2.80 o -3 1 0 13.64 15.83 0.30 o -2 1 0 6.35 7.04 0.17 o -1 1 0 0.46 -0.01 0.08 o 0 1 0 1084.92 990.03 15.16 o 1 1 0 27.82 24.33 0.53 o 2 1 0 106.63 107.37 1.49 o 3 1 0 2.40 3.19 0.18 o 4 1 0 82.81 76.82 1.09 o 5 1 0 671.86 688.83 8.19 o 6 1 0 80.95 81.85 1.28 o 7 1 0 80.42 85.44 2.39 o -6 2 0 1.85 1.71 0.33 o -5 2 0 35.06 36.46 0.68 o -4 2 0 22.02 21.26 0.42 o -3 2 0 13.07 17.49 0.33 o -2 2 0 50.92 53.29 0.63 o -1 2 0 0.70 0.02 0.08 o 0 2 0 244.17 250.62 2.73 o 1 2 0 1190.03 1023.34 9.60 o 2 2 0 990.25 1018.20 13.06 o 3 2 0 526.02 527.92 6.91 o 4 2 0 6.08 3.33 0.26 o 5 2 0 234.57 231.13 2.93 o 6 2 0 44.33 44.88 0.85 o 7 2 0 41.64 45.09 1.46 o -5 3 0 0.89 1.19 0.28 o -4 3 0 137.68 132.42 1.66 o -3 3 0 13.41 15.27 0.38 o -2 3 0 447.25 463.74 4.68 o -1 3 0 37.08 32.90 0.44 o 0 3 0 863.52 885.63 9.93 o 1 3 0 115.79 122.57 1.41 o 2 3 0 451.23 466.74 5.04 o 3 3 0 993.45 1020.63 11.25 o 4 3 0 37.67 37.92 0.68 o 5 3 0 25.58 23.50 0.58 o 6 3 0 125.95 124.23 1.62 o 7 3 0 82.68 87.79 1.73 o -5 4 0 14.36 12.59 0.66 o -4 4 0 0.48 0.93 0.21 o -3 4 0 20.25 19.30 0.40 o -2 4 0 39.44 37.76 0.54 o -1 4 0 42.78 46.62 0.60 o 0 4 0 458.75 469.96 4.74 o 1 4 0 236.34 249.77 2.58 o 2 4 0 91.19 95.07 1.27 o 3 4 0 36.90 39.72 0.60 o 4 4 0 6.55 5.65 0.27 o 5 4 0 8.25 8.02 0.37 o 6 4 0 67.85 71.69 1.12 o -4 5 0 44.65 45.87 0.89 o -3 5 0 4.99 5.61 0.31 o -2 5 0 14.51 15.03 0.35 o -1 5 0 3.62 2.89 0.17 o 0 5 0 38.81 36.50 0.52 o 1 5 0 93.92 102.31 1.16 o 2 5 0 6.73 6.04 0.46 o 3 5 0 5.38 6.31 0.32 o 4 5 0 6.96 6.01 0.30 o 5 5 0 22.50 19.05 0.50 o 6 5 0 7.76 8.73 0.48 o 7 5 0 98.50 104.27 1.77 o -3 6 0 16.61 20.12 0.63 o -2 6 0 4.43 3.34 0.22 o -1 6 0 298.18 303.28 3.19 o 0 6 0 176.36 179.37 4.15 o 1 6 0 4.88 4.75 0.23 o 2 6 0 18.76 16.02 0.34 o 3 6 0 65.26 68.11 1.07 o 4 6 0 72.89 65.58 1.10 o 5 6 0 20.15 19.83 0.53 o 6 6 0 0.12 0.29 0.33 o -2 7 0 44.81 46.62 0.75 o -1 7 0 18.11 18.12 0.44 o 0 7 0 3.97 3.71 0.24 o 1 7 0 81.69 79.02 0.95 o 2 7 0 179.44 179.26 2.35 o 3 7 0 74.95 70.21 2.09 o 4 7 0 68.64 69.77 1.19 o 5 7 0 132.87 133.84 2.48 o 6 7 0 0.02 0.22 0.31 o -1 8 0 0.04 0.16 0.28 o 0 8 0 1.78 1.84 0.30 o 1 8 0 0.16 0.23 0.19 o 2 8 0 4.15 4.68 0.39 o 3 8 0 48.98 46.08 0.93 o 4 8 0 35.07 34.93 1.18 o 5 8 0 8.36 8.01 0.74 o 1 9 0 0.09 0.30 0.30 o 2 9 0 20.20 19.33 0.70 o 3 9 0 133.96 137.93 2.27 o 4 9 0 6.41 6.93 0.64 o -4 -9 1 1.29 -0.01 0.51 o -3 -9 1 20.82 20.91 1.24 o -2 -9 1 64.03 60.32 1.11 o -1 -9 1 0.17 -0.33 0.34 o -5 -8 1 4.24 4.69 0.74 o -4 -8 1 71.28 74.44 1.47 o -3 -8 1 18.05 17.90 0.66 o -2 -8 1 4.02 3.52 0.40 o -1 -8 1 1.20 0.75 0.21 o 0 -8 1 59.26 63.17 0.87 o 1 -8 1 34.36 33.86 0.77 o -6 -7 1 39.98 39.24 1.16 o -5 -7 1 20.77 20.35 0.75 o -4 -7 1 7.18 6.04 0.41 o -3 -7 1 27.48 27.89 0.66 o -2 -7 1 0.94 0.43 0.23 o -1 -7 1 16.04 16.01 0.37 o 0 -7 1 29.56 30.38 0.58 o 1 -7 1 31.79 32.56 0.61 o 2 -7 1 24.62 23.91 0.62 o -6 -6 1 26.18 26.97 0.71 o -5 -6 1 1.69 1.95 0.35 o -4 -6 1 29.29 30.34 0.70 o -3 -6 1 5.70 5.49 0.45 o -2 -6 1 136.31 134.66 1.79 o -1 -6 1 134.29 135.76 1.82 o 0 -6 1 90.81 90.32 1.15 o 1 -6 1 52.29 55.97 0.75 o 2 -6 1 16.07 17.58 0.39 o 3 -6 1 11.16 14.24 0.43 o -7 -5 1 28.88 29.34 1.26 o -6 -5 1 49.83 43.05 0.87 o -5 -5 1 14.92 12.64 0.46 o -4 -5 1 299.41 305.29 3.45 o -3 -5 1 203.38 196.88 2.51 o -2 -5 1 12.92 13.01 0.37 o -1 -5 1 28.88 22.80 0.38 o 0 -5 1 25.43 23.18 0.39 o 1 -5 1 80.86 79.85 0.95 o 2 -5 1 143.00 144.47 2.20 o 3 -5 1 83.16 84.31 1.04 o 4 -5 1 25.97 25.83 0.56 o -7 -4 1 3.16 3.50 0.60 o -6 -4 1 6.05 6.12 0.38 o -5 -4 1 0.53 0.90 0.22 o -4 -4 1 0.42 0.29 0.17 o -3 -4 1 1.92 1.54 0.12 o -2 -4 1 83.47 81.25 1.71 o -1 -4 1 113.31 122.05 1.40 o 0 -4 1 5.38 7.76 0.21 o 1 -4 1 477.50 488.55 4.93 o 2 -4 1 0.95 1.41 0.13 o 3 -4 1 154.18 152.44 1.68 o 4 -4 1 2.16 1.24 0.20 o 5 -4 1 0.03 0.23 0.48 o -6 -3 1 16.81 15.87 0.74 o -5 -3 1 12.33 8.52 0.50 o -4 -3 1 18.26 19.22 0.53 o -3 -3 1 210.11 196.56 3.89 o -2 -3 1 728.08 738.07 8.65 o -1 -3 1 44.36 42.68 0.55 o 0 -3 1 169.46 161.13 1.68 o 1 -3 1 52.85 57.13 0.66 o 2 -3 1 19.94 21.89 0.34 o 3 -3 1 32.40 29.97 0.51 o 4 -3 1 0.11 0.19 0.19 o 5 -3 1 24.44 24.67 0.61 o -6 -2 1 2.25 2.64 0.34 o -5 -2 1 5.16 5.41 0.35 o -4 -2 1 0.01 0.10 0.23 o -3 -2 1 50.04 57.67 1.56 o -2 -2 1 617.80 613.95 7.95 o -1 -2 1 789.55 797.38 11.83 o 0 -2 1 476.64 482.97 8.24 o 1 -2 1 6.55 7.52 0.25 o 2 -2 1 351.50 372.53 3.75 o 3 -2 1 158.13 169.42 1.81 o 4 -2 1 0.27 0.25 0.15 o 5 -2 1 96.89 90.29 1.21 o 6 -2 1 19.09 18.78 1.03 o -6 -1 1 48.40 47.93 0.98 o -5 -1 1 11.43 10.73 0.42 o -4 -1 1 213.57 224.71 3.26 o -3 -1 1 113.42 107.45 1.56 o -2 -1 1 518.22 589.00 7.61 o -1 -1 1 290.19 284.22 3.67 o 0 -1 1 20.33 19.79 0.48 o 1 -1 1 445.02 416.45 5.89 o 2 -1 1 212.75 218.00 2.43 o 3 -1 1 887.73 950.50 9.46 o 4 -1 1 0.86 1.11 0.15 o 5 -1 1 29.38 28.90 0.55 o 6 -1 1 74.36 76.25 1.61 o -6 0 1 0.59 0.49 0.32 o -5 0 1 45.09 43.63 0.97 o -4 0 1 229.09 229.70 2.87 o -3 0 1 21.24 16.99 0.34 o -2 0 1 1497.42 1497.10 16.24 o -1 0 1 2240.56 2017.06 22.23 o 2 0 1 0.01 -0.06 0.06 o 3 0 1 295.42 322.56 3.52 o 4 0 1 12.57 14.00 0.33 o 5 0 1 1.79 2.08 0.21 o 6 0 1 3.25 2.47 0.40 o -6 1 1 4.63 4.07 0.42 o -5 1 1 573.27 588.30 7.83 o -4 1 1 167.10 166.46 2.15 o 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0.76 0.67 0.17 o 3 7 1 0.06 -0.18 0.25 o 4 7 1 56.81 55.35 1.02 o 5 7 1 21.30 21.93 0.58 o 6 7 1 10.47 12.48 0.71 o -1 8 1 10.22 9.22 0.37 o 0 8 1 4.84 5.08 0.43 o 1 8 1 59.70 61.52 0.84 o 2 8 1 177.02 175.47 2.13 o 3 8 1 15.94 12.54 0.88 o 4 8 1 0.96 0.95 0.38 o 5 8 1 5.46 5.33 0.62 o 6 8 1 36.50 36.39 1.26 o 0 9 1 3.29 3.63 0.40 o 1 9 1 5.39 4.86 0.33 o 2 9 1 131.24 131.24 1.72 o 3 9 1 73.04 70.86 1.82 o 4 9 1 21.06 20.39 0.92 o -3 -9 2 130.99 130.42 2.20 o -2 -9 2 78.47 79.66 1.86 o -5 -8 2 50.07 47.61 1.61 o -4 -8 2 15.08 13.99 1.47 o -3 -8 2 20.30 19.36 0.66 o -2 -8 2 14.45 16.27 0.47 o -1 -8 2 10.22 9.77 0.32 o 0 -8 2 9.00 8.20 0.33 o -6 -7 2 0.47 0.16 0.50 o -5 -7 2 20.35 19.69 0.88 o -4 -7 2 116.14 120.22 2.00 o -3 -7 2 44.64 45.26 0.86 o -2 -7 2 10.75 10.14 0.37 o -1 -7 2 24.93 25.27 0.42 o 0 -7 2 146.65 152.21 2.01 o 1 -7 2 0.39 0.03 0.18 o 2 -7 2 23.52 27.21 0.77 o -6 -6 2 44.59 42.09 1.07 o -5 -6 2 1.64 2.11 0.50 o -4 -6 2 26.05 23.45 0.65 o -3 -6 2 184.13 182.35 4.15 o -2 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