data_2019951 _cell_angle_alpha 90.000 _cell_angle_beta 101.312 _cell_angle_gamma 90.000 _cell_length_a 8.0357 _cell_length_b 5.5554 _cell_length_c 12.8733 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.6994 _cod_data_source_file su5124Isup2.hkl _cod_data_source_block I _shelx_title ' BS7 in Pc (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.11 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 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 0 0 -18 23.52 28.67 0.84 o 1 0 -18 45.79 49.97 2.19 o 2 0 -18 27.06 28.98 0.84 o 3 0 -18 68.24 71.36 2.07 o 4 0 -18 11.33 11.94 0.60 o 1 1 -18 6.03 6.49 0.34 o 2 1 -18 31.81 31.95 0.77 o 3 1 -18 5.03 5.52 0.41 o 4 1 -18 10.69 11.98 0.60 o -2 1 -17 102.31 108.58 1.47 o -1 1 -17 13.16 14.14 0.29 o 0 1 -17 18.24 18.84 0.35 o 1 1 -17 6.05 6.39 0.30 o 2 1 -17 31.51 32.66 0.48 o 3 1 -17 4.19 4.44 0.21 o 4 1 -17 5.65 6.30 0.42 o 5 1 -17 16.27 14.63 0.76 o 6 1 -17 15.28 15.55 0.46 o -1 2 -17 67.12 71.89 0.86 o 0 2 -17 0.89 0.93 0.15 o 1 2 -17 33.94 33.34 0.49 o 2 2 -17 6.66 7.23 0.26 o 3 2 -17 6.39 6.47 0.35 o 4 2 -17 0.31 0.54 0.13 o 5 2 -17 27.13 28.76 0.58 o 2 3 -17 1.79 2.04 0.18 o -3 0 -16 100.55 105.29 1.42 o -2 0 -16 18.61 21.25 0.45 o -1 0 -16 71.95 77.58 1.25 o 0 0 -16 36.07 38.78 0.75 o 1 0 -16 104.13 117.63 1.51 o 2 0 -16 3.94 3.27 0.19 o 3 0 -16 9.54 8.36 0.26 o 4 0 -16 10.04 10.60 0.37 o 5 0 -16 1.42 1.39 0.15 o 6 0 -16 0.58 0.49 0.35 o 7 0 -16 16.08 15.44 0.64 o -3 1 -16 134.65 143.25 1.50 o -2 1 -16 21.62 23.54 0.38 o -1 1 -16 0.96 1.01 0.10 o 0 1 -16 45.90 50.10 0.53 o 1 1 -16 0.02 0.05 0.07 o 2 1 -16 5.49 4.99 0.20 o 3 1 -16 4.56 4.73 0.19 o 4 1 -16 0.22 0.13 0.08 o 5 1 -16 70.03 69.62 0.76 o 6 1 -16 17.52 16.66 0.38 o 7 1 -16 7.17 6.32 0.27 o -2 2 -16 100.39 106.11 1.16 o -1 2 -16 6.96 6.70 0.25 o 0 2 -16 23.75 25.77 0.40 o 1 2 -16 1.48 1.58 0.12 o 2 2 -16 3.47 4.06 0.17 o 3 2 -16 3.58 3.99 0.25 o 4 2 -16 37.47 40.64 0.57 o 5 2 -16 11.77 11.57 0.32 o 6 2 -16 27.88 27.35 0.62 o -1 3 -16 20.30 20.57 0.46 o 0 3 -16 8.91 9.21 0.26 o 1 3 -16 0.57 0.77 0.15 o 2 3 -16 9.54 9.06 0.30 o 3 3 -16 14.70 15.21 0.33 o 4 3 -16 30.53 31.94 0.55 o 5 3 -16 36.99 35.94 0.65 o -4 1 -15 183.54 195.71 2.17 o -3 1 -15 34.82 38.27 0.58 o -2 1 -15 1.99 2.12 0.14 o -1 1 -15 54.04 62.38 0.72 o 0 1 -15 1.29 1.54 0.08 o 1 1 -15 0.29 0.33 0.06 o 2 1 -15 37.57 36.89 0.40 o 3 1 -15 32.37 31.54 0.36 o 4 1 -15 6.96 6.29 0.17 o 5 1 -15 70.98 71.75 0.77 o 6 1 -15 18.08 18.55 0.34 o 7 1 -15 162.92 167.19 1.91 o 8 1 -15 32.60 29.38 0.53 o -4 2 -15 9.41 9.85 0.76 o -3 2 -15 8.67 8.32 0.32 o -2 2 -15 31.24 35.03 0.54 o -1 2 -15 40.47 42.16 0.61 o 0 2 -15 6.09 5.01 0.20 o 1 2 -15 18.55 17.53 0.28 o 2 2 -15 0.78 0.78 0.08 o 3 2 -15 152.99 154.47 1.60 o 4 2 -15 42.67 40.86 0.55 o 5 2 -15 7.37 7.61 0.24 o 6 2 -15 27.28 28.39 0.55 o 7 2 -15 28.89 26.78 0.56 o -3 3 -15 1.34 1.57 0.22 o -2 3 -15 37.82 37.36 0.59 o -1 3 -15 4.58 4.85 0.22 o 0 3 -15 24.77 25.82 0.45 o 1 3 -15 24.80 26.49 0.40 o 2 3 -15 66.92 69.75 0.74 o 3 3 -15 10.99 11.35 0.27 o 4 3 -15 48.79 49.54 0.65 o 5 3 -15 7.12 6.48 0.29 o 6 3 -15 3.41 2.97 0.40 o -1 4 -15 9.40 9.32 0.33 o 0 4 -15 19.00 18.85 0.40 o 1 4 -15 5.70 6.04 0.27 o 2 4 -15 1.65 2.71 0.20 o 3 4 -15 17.57 19.18 0.41 o 4 4 -15 87.10 89.40 1.16 o 5 4 -15 44.84 44.27 0.70 o -5 0 -14 111.76 120.31 1.81 o -4 0 -14 13.22 12.84 0.39 o -3 0 -14 21.39 18.47 0.46 o -2 0 -14 22.69 22.52 0.85 o -1 0 -14 22.13 26.13 0.51 o 0 0 -14 7.59 8.55 0.21 o 1 0 -14 20.84 23.02 0.38 o 2 0 -14 30.62 27.36 0.38 o 3 0 -14 181.47 183.01 2.25 o 4 0 -14 54.53 55.16 0.78 o 5 0 -14 507.59 534.67 6.25 o 6 0 -14 171.41 175.74 5.19 o 7 0 -14 24.98 25.67 0.56 o 8 0 -14 63.73 64.28 1.46 o 9 0 -14 1.23 1.59 0.26 o -5 1 -14 94.96 96.87 1.08 o -4 1 -14 11.80 11.86 0.24 o -3 1 -14 5.02 4.89 0.23 o -2 1 -14 18.31 21.02 0.36 o -1 1 -14 6.09 6.92 0.16 o 0 1 -14 2.33 2.06 0.12 o 1 1 -14 22.13 19.54 0.26 o 2 1 -14 1.31 1.15 0.07 o 3 1 -14 39.95 40.05 0.40 o 4 1 -14 111.02 110.36 1.02 o 5 1 -14 2.01 2.15 0.12 o 6 1 -14 174.41 178.55 1.70 o 7 1 -14 40.07 39.39 0.59 o 8 1 -14 3.01 2.90 0.18 o -5 2 -14 23.24 23.40 1.60 o -4 2 -14 17.41 18.70 0.38 o -3 2 -14 10.28 11.30 0.25 o -2 2 -14 1.72 1.99 0.12 o -1 2 -14 5.90 5.51 0.18 o 0 2 -14 10.42 9.06 0.23 o 1 2 -14 5.88 5.41 0.16 o 2 2 -14 11.48 9.23 0.17 o 3 2 -14 0.76 0.82 0.05 o 4 2 -14 0.11 0.13 0.09 o 5 2 -14 13.26 12.59 0.27 o 6 2 -14 52.18 48.27 0.70 o 7 2 -14 70.87 69.53 1.04 o 8 2 -14 11.73 11.70 0.59 o -4 3 -14 7.39 8.46 0.53 o -3 3 -14 12.37 12.29 0.56 o -2 3 -14 26.28 29.15 0.43 o -1 3 -14 13.86 13.90 0.27 o 0 3 -14 5.87 5.35 0.21 o 1 3 -14 19.42 21.20 0.34 o 2 3 -14 91.80 94.90 1.00 o 3 3 -14 73.01 70.84 0.87 o 4 3 -14 2.44 2.01 0.18 o 5 3 -14 4.00 4.29 0.19 o 6 3 -14 7.43 7.50 0.37 o 7 3 -14 3.38 3.29 0.21 o -2 4 -14 10.49 11.02 0.34 o -1 4 -14 65.98 74.64 0.96 o 0 4 -14 7.21 7.72 0.23 o 1 4 -14 17.74 20.46 0.36 o 2 4 -14 0.37 0.39 0.10 o 3 4 -14 4.07 3.49 0.20 o 4 4 -14 2.95 2.99 0.16 o 5 4 -14 40.63 41.93 0.60 o 6 4 -14 53.52 55.02 0.82 o 0 5 -14 18.17 20.56 0.50 o 1 5 -14 16.45 17.32 0.46 o 2 5 -14 37.70 40.22 0.83 o 3 5 -14 50.90 54.25 0.86 o -6 1 -13 30.54 31.36 0.48 o -5 1 -13 6.67 7.15 0.22 o -4 1 -13 9.30 8.78 0.19 o -3 1 -13 25.96 29.25 0.36 o -2 1 -13 6.77 5.69 0.17 o -1 1 -13 24.58 23.07 0.34 o 0 1 -13 50.70 43.76 0.53 o 1 1 -13 32.58 26.88 0.31 o 2 1 -13 7.14 6.35 0.11 o 3 1 -13 9.48 9.21 0.15 o 4 1 -13 90.34 91.10 0.84 o 5 1 -13 246.17 252.25 2.15 o 6 1 -13 77.77 75.56 0.74 o 7 1 -13 3.65 3.16 0.27 o 8 1 -13 17.56 17.27 0.36 o 9 1 -13 6.99 7.07 0.41 o -5 2 -13 9.53 11.41 0.31 o -4 2 -13 38.59 45.65 0.58 o -3 2 -13 91.57 100.69 1.08 o -2 2 -13 10.82 8.97 0.19 o -1 2 -13 25.74 23.45 0.33 o 0 2 -13 3.20 2.86 0.12 o 1 2 -13 233.80 228.29 2.23 o 2 2 -13 5.76 5.49 0.13 o 3 2 -13 1.28 0.92 0.05 o 4 2 -13 4.24 3.29 0.13 o 5 2 -13 6.19 5.11 0.18 o 6 2 -13 8.10 7.58 0.27 o 7 2 -13 7.49 6.83 0.28 o 8 2 -13 42.50 39.84 0.71 o 9 2 -13 6.49 6.73 0.39 o -5 3 -13 12.71 13.60 0.69 o -4 3 -13 36.18 37.16 0.58 o -3 3 -13 26.11 29.85 0.49 o -2 3 -13 6.67 7.05 0.21 o -1 3 -13 7.11 7.40 0.20 o 0 3 -13 48.64 47.06 0.53 o 1 3 -13 35.19 34.58 0.41 o 2 3 -13 49.12 45.02 0.50 o 3 3 -13 1.89 1.66 0.09 o 4 3 -13 0.66 0.61 0.14 o 5 3 -13 1.35 1.09 0.10 o 6 3 -13 0.05 -0.05 0.10 o 7 3 -13 19.21 17.29 0.38 o 8 3 -13 4.72 4.17 0.34 o -4 4 -13 7.07 6.91 0.45 o -3 4 -13 9.39 9.79 0.30 o -2 4 -13 5.72 6.68 0.26 o -1 4 -13 1.13 1.18 0.11 o 0 4 -13 66.04 69.74 0.88 o 1 4 -13 20.85 20.98 0.34 o 2 4 -13 12.00 10.31 0.20 o 3 4 -13 0.23 0.22 0.12 o 4 4 -13 5.68 5.95 0.20 o 5 4 -13 2.09 2.20 0.17 o 6 4 -13 2.76 3.34 0.24 o 7 4 -13 0.87 0.86 0.18 o -2 5 -13 4.71 5.24 0.31 o -1 5 -13 0.75 0.44 0.24 o 0 5 -13 3.32 4.33 0.32 o 1 5 -13 8.78 9.78 0.35 o 2 5 -13 41.33 44.51 0.84 o 3 5 -13 4.08 4.35 0.30 o 4 5 -13 100.61 104.90 1.48 o 5 5 -13 61.10 60.84 0.98 o -7 0 -12 80.13 81.84 1.32 o -6 0 -12 28.48 31.35 0.64 o -5 0 -12 31.66 33.33 0.66 o -4 0 -12 6.26 5.85 0.21 o -3 0 -12 30.83 27.54 0.64 o -2 0 -12 43.72 35.88 0.83 o -1 0 -12 38.21 28.19 0.54 o 0 0 -12 96.57 89.94 1.13 o 1 0 -12 200.37 194.33 1.77 o 2 0 -12 284.58 286.89 2.81 o 3 0 -12 1273.37 1331.55 13.86 o 4 0 -12 550.11 576.11 6.02 o 5 0 -12 47.99 48.06 0.69 o 6 0 -12 10.65 10.34 0.24 o 7 0 -12 1.88 1.56 0.12 o 8 0 -12 0.07 -0.06 0.35 o 9 0 -12 18.49 18.82 0.82 o 10 0 -12 19.81 19.94 1.43 o -6 1 -12 19.80 20.77 0.36 o -5 1 -12 11.00 11.87 0.24 o -4 1 -12 2.27 2.93 0.11 o -3 1 -12 5.27 6.81 0.14 o -2 1 -12 22.84 18.78 0.28 o -1 1 -12 112.32 97.37 0.83 o 0 1 -12 3.74 3.07 0.09 o 1 1 -12 149.55 144.48 1.58 o 2 1 -12 130.16 126.57 0.89 o 3 1 -12 171.95 171.30 1.32 o 4 1 -12 191.31 193.49 1.57 o 5 1 -12 14.87 13.21 0.19 o 6 1 -12 3.00 2.47 0.11 o 7 1 -12 13.48 12.53 0.21 o 8 1 -12 3.51 3.22 0.20 o 9 1 -12 3.56 3.95 0.22 o -6 2 -12 4.27 4.08 0.31 o -5 2 -12 15.80 16.03 0.33 o -4 2 -12 12.01 11.14 0.23 o -3 2 -12 3.91 3.75 0.12 o -2 2 -12 5.58 4.99 0.13 o -1 2 -12 3.63 3.60 0.14 o 0 2 -12 97.03 79.96 0.74 o 1 2 -12 39.14 36.85 0.42 o 2 2 -12 46.94 45.84 0.48 o 3 2 -12 68.24 66.66 0.55 o 4 2 -12 55.29 49.59 0.56 o 5 2 -12 33.31 29.53 0.35 o 6 2 -12 23.93 22.29 0.33 o 7 2 -12 0.32 0.34 0.09 o 8 2 -12 6.15 5.83 0.30 o 9 2 -12 6.56 6.40 0.31 o -5 3 -12 36.46 38.36 0.59 o -4 3 -12 28.67 33.10 0.52 o -3 3 -12 13.76 14.27 0.26 o -2 3 -12 5.14 4.86 0.15 o -1 3 -12 45.25 46.18 0.51 o 0 3 -12 31.81 31.20 0.38 o 1 3 -12 13.58 11.65 0.20 o 2 3 -12 0.70 0.34 0.06 o 3 3 -12 16.46 15.18 0.23 o 4 3 -12 10.02 8.41 0.15 o 5 3 -12 13.34 13.36 0.25 o 6 3 -12 17.76 15.24 0.28 o 7 3 -12 19.67 17.68 0.37 o 8 3 -12 6.18 5.46 0.26 o -4 4 -12 16.10 16.89 0.46 o -3 4 -12 63.96 67.27 0.88 o -2 4 -12 3.31 3.53 0.20 o -1 4 -12 76.49 84.99 1.02 o 0 4 -12 0.72 0.75 0.08 o 1 4 -12 6.75 6.87 0.15 o 2 4 -12 1.23 1.23 0.10 o 3 4 -12 79.30 82.79 1.10 o 4 4 -12 49.54 50.28 0.58 o 5 4 -12 10.50 10.88 0.27 o 6 4 -12 61.90 63.11 0.87 o 7 4 -12 13.58 15.30 0.42 o -3 5 -12 11.60 12.19 0.45 o -2 5 -12 62.11 66.44 0.89 o -1 5 -12 4.01 4.77 0.30 o 0 5 -12 0.08 0.34 0.11 o 1 5 -12 5.68 6.55 0.31 o 2 5 -12 63.03 63.76 0.93 o 3 5 -12 39.07 39.26 0.80 o 4 5 -12 164.89 170.00 1.77 o 5 5 -12 15.13 15.44 0.42 o 6 5 -12 2.93 3.56 0.32 o 1 6 -12 3.95 3.57 0.30 o 2 6 -12 78.98 85.53 1.21 o -7 1 -11 6.04 6.81 0.23 o -6 1 -11 17.35 17.69 0.32 o -5 1 -11 5.02 5.13 0.15 o -4 1 -11 7.97 6.88 0.16 o -3 1 -11 13.73 14.57 0.20 o -2 1 -11 59.99 43.19 0.35 o -1 1 -11 234.32 211.61 1.41 o 0 1 -11 151.16 155.71 1.12 o 1 1 -11 196.45 192.26 1.35 o 2 1 -11 489.90 507.61 3.40 o 3 1 -11 21.61 19.95 0.22 o 4 1 -11 17.14 16.29 0.19 o 5 1 -11 29.16 28.73 0.31 o 6 1 -11 1.67 1.74 0.08 o 7 1 -11 27.46 26.56 0.37 o 8 1 -11 16.68 17.41 0.35 o 9 1 -11 5.26 5.89 0.23 o 10 1 -11 62.22 64.20 1.17 o -7 2 -11 4.82 4.67 0.23 o -6 2 -11 16.74 20.16 0.38 o -5 2 -11 80.93 90.32 0.97 o -4 2 -11 2.50 2.45 0.11 o -3 2 -11 18.72 19.34 0.27 o -2 2 -11 7.64 7.76 0.13 o -1 2 -11 36.78 31.33 0.30 o 0 2 -11 1.38 0.81 0.05 o 1 2 -11 168.85 174.02 1.48 o 2 2 -11 43.37 38.55 0.39 o 3 2 -11 28.71 24.91 0.24 o 4 2 -11 73.97 66.40 0.64 o 5 2 -11 25.85 22.90 0.30 o 6 2 -11 125.14 121.48 1.19 o 7 2 -11 3.75 3.49 0.15 o 8 2 -11 1.45 1.33 0.19 o 9 2 -11 4.00 4.20 0.23 o -6 3 -11 23.53 25.69 0.46 o -5 3 -11 33.61 36.06 0.55 o -4 3 -11 7.62 9.07 0.36 o -3 3 -11 11.87 12.50 0.21 o -2 3 -11 39.52 38.22 0.45 o -1 3 -11 19.11 18.09 0.32 o 0 3 -11 6.36 5.41 0.15 o 1 3 -11 53.06 50.81 0.53 o 2 3 -11 4.27 5.00 0.13 o 3 3 -11 48.60 40.12 0.44 o 4 3 -11 55.91 55.71 0.58 o 5 3 -11 58.67 51.20 0.68 o 6 3 -11 69.23 68.99 0.74 o 7 3 -11 9.44 8.60 0.24 o 8 3 -11 7.11 7.91 0.33 o 9 3 -11 11.42 11.37 0.39 o -5 4 -11 4.96 5.01 0.23 o -4 4 -11 11.84 11.54 0.27 o -3 4 -11 21.05 20.73 0.43 o -2 4 -11 25.93 26.37 0.49 o -1 4 -11 7.74 7.24 0.17 o 0 4 -11 5.95 5.62 0.14 o 1 4 -11 5.76 5.71 0.13 o 2 4 -11 121.37 117.00 0.98 o 3 4 -11 79.40 76.68 0.83 o 4 4 -11 14.87 12.71 0.21 o 5 4 -11 16.50 15.79 0.31 o 6 4 -11 1.72 1.43 0.13 o 7 4 -11 12.73 11.30 0.34 o 8 4 -11 1.17 0.93 0.17 o -4 5 -11 1.44 1.36 0.16 o -3 5 -11 21.70 24.45 0.46 o -2 5 -11 27.03 28.46 0.48 o -1 5 -11 1.33 1.18 0.12 o 0 5 -11 1.74 1.91 0.12 o 1 5 -11 4.76 4.70 0.17 o 2 5 -11 51.99 55.12 1.59 o 3 5 -11 195.76 202.37 2.48 o 4 5 -11 38.37 38.62 0.58 o 5 5 -11 8.82 8.82 0.33 o 6 5 -11 2.58 3.13 0.21 o -1 6 -11 7.35 8.19 0.36 o 0 6 -11 1.04 1.23 0.18 o 1 6 -11 77.00 82.05 1.17 o 2 6 -11 22.83 23.61 0.50 o 3 6 -11 19.37 17.69 0.58 o 4 6 -11 60.73 58.93 1.93 o -8 0 -10 27.26 29.79 0.69 o -7 0 -10 23.73 23.19 0.52 o -6 0 -10 26.65 25.02 0.47 o -5 0 -10 74.90 64.40 0.81 o -4 0 -10 30.99 22.54 0.29 o -3 0 -10 517.26 430.03 3.75 o -2 0 -10 0.37 0.68 0.07 o -1 0 -10 41.16 39.15 0.52 o 0 0 -10 43.43 40.26 0.47 o 1 0 -10 549.48 565.01 4.55 o 2 0 -10 412.39 410.38 3.64 o 3 0 -10 9.21 8.33 0.16 o 4 0 -10 34.13 37.45 0.45 o 5 0 -10 75.64 73.26 0.79 o 6 0 -10 45.53 46.91 0.55 o 7 0 -10 35.27 35.37 0.49 o 8 0 -10 43.20 45.89 0.64 o 9 0 -10 23.27 22.99 0.66 o 10 0 -10 69.13 69.87 1.48 o -8 1 -10 13.54 13.30 0.30 o -7 1 -10 32.57 36.91 0.50 o -6 1 -10 1.16 0.89 0.13 o -5 1 -10 9.34 9.15 0.18 o -4 1 -10 82.91 68.70 0.59 o -3 1 -10 74.37 62.52 0.49 o -2 1 -10 38.27 27.64 0.24 o -1 1 -10 143.65 129.96 0.82 o 0 1 -10 48.52 49.30 0.40 o 1 1 -10 499.00 492.93 3.17 o 2 1 -10 10.76 9.86 0.14 o 3 1 -10 3.31 2.79 0.06 o 4 1 -10 32.02 33.35 0.29 o 5 1 -10 12.56 11.52 0.16 o 6 1 -10 8.69 8.97 0.14 o 7 1 -10 26.24 25.70 0.33 o 8 1 -10 72.36 74.33 0.83 o 9 1 -10 1.00 1.13 0.12 o 10 1 -10 38.93 40.18 0.82 o -7 2 -10 22.48 22.82 0.42 o -6 2 -10 4.45 5.67 0.22 o -5 2 -10 1.92 2.19 0.09 o -4 2 -10 12.19 10.85 0.16 o -3 2 -10 16.30 14.57 0.19 o -2 2 -10 230.80 213.15 1.48 o -1 2 -10 1.58 1.79 0.07 o 0 2 -10 301.54 296.87 2.08 o 1 2 -10 14.77 12.31 0.16 o 2 2 -10 27.20 27.23 0.30 o 3 2 -10 8.50 6.57 0.09 o 4 2 -10 27.97 29.77 0.32 o 5 2 -10 5.52 7.25 0.13 o 6 2 -10 2.57 3.07 0.14 o 7 2 -10 12.10 11.87 0.27 o 8 2 -10 11.46 10.91 0.29 o 9 2 -10 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