data_2105866 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6608 _cell_length_b 5.6608 _cell_length_c 13.6250 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.7868 _[local]_cod_data_source_file zb50413PNO_0.78GPasup3.hkl _[local]_cod_data_source_block 3PNO_0.78GPa _shelx_title ' 1 in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.65 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 823.32 508.68 5.99 o 0 2 0 2.62 2.83 0.25 o 1 2 0 28.90 26.72 0.56 o 1 3 0 20.86 21.66 0.68 o 2 3 0 25.09 24.57 0.93 o 0 4 0 32.53 31.33 0.91 o 1 4 0 15.42 14.82 0.64 o 2 4 0 71.20 71.48 1.65 o 1 5 0 182.74 184.76 5.09 o 2 5 0 4.12 6.27 1.65 o 1 6 0 4.21 5.18 1.49 o 2 6 0 0.72 3.07 1.97 o 0 1 1 301.08 232.05 0.86 o 1 1 1 45.05 38.26 0.99 o -1 2 1 270.31 283.69 3.44 o 0 2 1 519.49 560.93 4.62 o 1 2 1 270.36 288.12 2.72 o 2 2 1 375.97 420.20 4.34 o -2 3 1 172.22 182.35 3.88 o -1 3 1 279.00 287.18 6.53 o 0 3 1 2.11 2.77 0.34 o 1 3 1 278.82 289.82 3.82 o 2 3 1 172.15 191.93 7.74 o -2 4 1 94.47 100.81 2.94 o -1 4 1 26.01 25.66 1.46 o 0 4 1 2.43 3.21 0.66 o 1 4 1 26.00 23.59 0.78 o 2 4 1 94.53 103.67 4.05 o -2 5 1 1.21 2.69 1.89 o -1 5 1 20.39 20.22 1.29 o 0 5 1 92.00 89.11 2.36 o 1 5 1 20.44 21.11 1.68 o 2 5 1 1.22 3.03 1.93 o -2 6 1 13.86 14.32 2.78 o -1 6 1 0.46 1.39 2.94 o 2 6 1 13.84 15.86 2.80 o 0 1 2 1905.34 2204.64 16.05 o 1 1 2 1535.65 1716.38 10.07 o -1 2 2 147.44 143.73 3.23 o 0 2 2 184.20 168.19 2.76 o 1 2 2 147.49 140.43 2.16 o 2 2 2 8.37 8.94 0.59 o -2 3 2 76.02 67.97 2.61 o -1 3 2 41.78 41.87 0.77 o 0 3 2 17.60 20.47 0.71 o 1 3 2 41.75 43.04 0.64 o 2 3 2 75.74 69.56 4.80 o -2 4 2 49.98 48.00 2.15 o -1 4 2 87.64 90.38 1.24 o 0 4 2 1.80 3.03 0.88 o 1 4 2 87.60 104.95 4.27 o 2 4 2 50.02 44.47 1.64 o -2 5 2 22.47 23.56 1.96 o -1 5 2 147.70 149.96 5.97 o 0 5 2 101.57 95.91 2.85 o 1 5 2 147.71 158.48 6.27 o 2 5 2 22.48 24.61 1.77 o -2 6 2 10.17 8.08 2.40 o -1 6 2 40.39 43.74 3.56 o 0 6 2 4.24 3.28 1.81 o 1 6 2 40.32 40.55 3.08 o 2 6 2 10.15 5.71 3.35 o -1 7 2 0.85 4.58 3.91 o 1 7 2 0.86 4.03 3.11 o 0 1 3 506.96 439.65 4.66 o 1 1 3 1645.21 1713.72 4.30 o -1 2 3 81.15 86.71 2.00 o 0 2 3 201.68 210.06 0.98 o 1 2 3 81.36 84.48 2.15 o 2 2 3 98.62 92.14 1.96 o -2 3 3 65.27 65.15 1.09 o -1 3 3 376.61 385.95 3.87 o 0 3 3 0.27 1.39 0.31 o 1 3 3 376.80 398.68 6.17 o 2 3 3 65.20 66.28 1.29 o 3 3 3 36.56 37.27 1.23 o -3 4 3 53.08 45.39 2.35 o -2 4 3 17.23 13.64 1.39 o -1 4 3 9.55 9.82 0.87 o 0 4 3 9.44 10.43 0.76 o 1 4 3 9.53 9.35 0.89 o 2 4 3 17.29 16.21 1.45 o 3 4 3 53.03 53.20 3.21 o -3 5 3 14.63 17.46 2.88 o -2 5 3 8.74 8.65 1.41 o -1 5 3 14.36 14.47 1.80 o 0 5 3 24.58 22.92 1.90 o 1 5 3 14.38 14.38 2.73 o 2 5 3 8.80 8.84 2.95 o 3 5 3 14.65 17.77 4.25 o -3 6 3 0.30 1.98 2.65 o -1 6 3 3.82 6.10 3.20 o 0 6 3 68.02 69.93 2.23 o 1 6 3 3.80 5.80 3.15 o 3 6 3 0.30 4.08 3.49 o 0 1 4 965.94 1023.13 2.95 o 1 1 4 744.19 784.67 5.13 o -1 2 4 146.83 144.53 2.03 o 1 2 4 147.17 148.04 2.45 o 2 2 4 195.85 195.87 3.26 o -2 3 4 10.07 10.15 0.54 o -1 3 4 28.58 27.87 0.89 o 0 3 4 0.32 0.86 0.37 o 1 3 4 28.60 28.28 1.10 o 2 3 4 10.06 10.13 0.64 o 3 3 4 199.98 201.03 8.41 o -3 4 4 60.74 54.15 2.53 o -2 4 4 114.87 104.73 2.32 o -1 4 4 60.82 63.75 2.37 o 0 4 4 0.06 1.43 0.72 o 1 4 4 60.65 58.17 1.91 o 2 4 4 114.74 115.43 6.49 o 3 4 4 60.71 63.79 2.17 o -3 5 4 0.61 2.34 1.39 o -2 5 4 9.19 9.05 2.41 o -1 5 4 66.45 63.42 3.19 o 1 5 4 66.39 66.56 2.77 o 2 5 4 9.23 8.41 2.36 o 3 5 4 0.61 1.64 2.86 o -3 6 4 0.68 4.75 3.45 o 0 6 4 81.30 83.33 2.25 o 3 6 4 0.68 4.96 3.32 o 0 7 4 15.15 11.13 3.06 o 0 1 5 377.63 427.74 7.06 o 1 1 5 83.36 80.45 1.56 o -1 2 5 47.03 48.37 1.03 o 0 2 5 493.02 588.62 8.77 o 1 2 5 47.16 48.57 1.20 o 2 2 5 102.52 104.85 2.02 o -2 3 5 3.20 3.04 0.56 o -1 3 5 41.59 39.39 0.99 o 0 3 5 2.03 2.78 0.38 o 1 3 5 41.66 38.14 1.03 o 2 3 5 3.17 3.56 0.57 o 3 3 5 136.57 175.15 5.00 o -3 4 5 8.70 7.00 1.54 o -2 4 5 119.32 118.63 1.74 o -1 4 5 6.74 6.64 1.13 o 0 4 5 57.77 56.39 1.38 o 1 4 5 6.72 5.95 1.19 o 2 4 5 119.38 121.60 2.71 o 3 4 5 8.71 9.16 1.80 o -3 5 5 13.42 14.18 2.20 o -1 5 5 11.71 10.55 1.87 o 0 5 5 0.50 2.35 1.32 o 1 5 5 11.73 8.46 1.65 o 3 5 5 13.43 12.57 2.16 o -1 6 5 14.15 15.66 2.14 o 0 6 5 29.45 29.01 4.09 o 1 6 5 14.11 16.37 3.44 o 1 1 6 318.91 329.89 4.51 o -1 2 6 187.60 181.85 2.47 o 0 2 6 150.46 164.66 3.55 o 1 2 6 187.66 185.06 4.13 o 2 2 6 416.58 426.11 3.46 o -2 3 6 175.34 172.46 2.30 o -1 3 6 32.43 33.21 0.74 o 0 3 6 40.50 41.06 2.58 o 1 3 6 32.42 31.00 0.78 o 2 3 6 175.09 170.54 4.04 o 3 3 6 2.52 3.34 0.79 o -3 4 6 27.10 26.60 1.69 o -2 4 6 54.17 55.23 2.22 o -1 4 6 55.83 54.74 1.85 o 1 4 6 55.76 55.79 2.89 o 2 4 6 54.21 49.59 2.36 o 3 4 6 27.05 26.40 1.73 o 4 4 6 8.69 8.78 1.56 o -3 5 6 11.68 8.92 3.91 o -2 5 6 9.29 7.40 2.35 o 2 5 6 9.29 7.49 2.42 o 3 5 6 11.66 13.34 4.08 o -1 6 6 27.64 25.39 2.70 o 1 6 6 27.55 22.06 5.10 o -1 2 7 23.77 24.00 1.51 o 0 2 7 96.08 103.39 1.64 o 1 2 7 23.83 20.47 1.41 o 2 2 7 5.36 6.41 0.67 o -2 3 7 44.32 46.07 0.96 o -1 3 7 38.52 37.72 0.78 o 0 3 7 3.71 3.64 0.72 o 1 3 7 38.52 39.65 0.92 o 2 3 7 44.27 44.92 1.07 o 3 3 7 2.90 3.84 0.68 o -3 4 7 12.09 15.13 1.68 o -2 4 7 12.92 13.19 1.11 o -1 4 7 8.51 9.95 2.48 o 0 4 7 42.39 40.89 2.67 o 1 4 7 8.50 8.37 1.15 o 2 4 7 12.96 12.02 1.19 o 3 4 7 12.11 13.68 2.27 o 4 4 7 0.48 2.65 1.44 o -4 5 7 8.54 9.62 2.58 o -2 5 7 8.36 10.45 2.74 o -1 5 7 18.69 17.71 2.62 o 1 5 7 18.73 16.54 2.20 o 2 5 7 8.38 9.04 2.12 o 4 5 7 8.53 10.54 2.38 o -1 6 7 1.76 4.04 3.53 o 1 6 7 1.77 2.52 3.78 o -1 2 8 37.35 35.68 1.50 o 0 2 8 0.74 1.90 0.82 o 1 2 8 37.44 33.69 2.05 o 2 2 8 291.10 298.03 6.83 o -2 3 8 3.86 2.71 1.45 o -1 3 8 5.43 5.80 0.67 o 0 3 8 0.19 1.09 0.68 o 1 3 8 5.43 6.67 0.77 o 2 3 8 3.86 3.46 1.59 o 3 3 8 446.78 452.39 8.62 o -3 4 8 12.55 12.63 1.62 o -2 4 8 45.89 48.79 1.91 o -1 4 8 3.92 4.87 1.29 o 0 4 8 39.14 38.84 1.81 o 1 4 8 3.88 4.80 1.20 o 2 4 8 45.86 41.80 1.75 o 3 4 8 12.54 10.74 1.49 o 4 4 8 3.82 4.70 1.41 o 2 2 9 2.35 2.80 1.00 o -2 3 9 63.78 62.88 1.64 o -1 3 9 5.50 7.24 1.07 o 0 3 9 2.55 2.78 0.68 o 1 3 9 5.52 5.80 1.21 o 2 3 9 63.80 63.94 2.28 o 3 3 9 10.76 12.19 1.19 o -3 4 9 3.27 4.55 1.16 o -2 4 9 5.93 5.56 1.31 o -1 4 9 5.01 4.78 1.04 o 0 4 9 70.41 68.72 1.65 o 1 4 9 5.01 6.25 1.21 o 2 4 9 5.92 5.03 1.61 o 3 4 9 3.24 4.91 1.28 o 2 5 9 5.20 8.87 3.03 o -2 3 10 96.43 93.10 2.93 o -1 3 10 2.56 3.61 1.62 o 0 3 10 11.71 12.98 1.42 o 1 3 10 2.57 3.46 1.92 o 2 3 10 96.49 97.20 4.79 o 3 3 10 5.67 7.99 1.42 o -3 4 10 11.94 13.72 5.60 o -2 4 10 22.25 24.25 1.85 o -1 4 10 17.27 18.42 1.51 o 1 4 10 17.28 16.35 1.57 o 2 4 10 22.25 22.51 2.17 o -2 3 11 27.67 23.76 4.13 o 2 3 11 27.66 23.54 4.05 o 3 3 11 35.30 32.19 5.68 o -3 4 11 5.41 6.31 3.74 o -2 4 11 19.18 14.83 2.91 o -1 4 11 2.42 4.39 1.96 o 0 4 11 41.27 40.03 2.26 o 1 4 11 2.42 4.00 1.71 o 3 4 11 5.42 8.24 4.63 o -1 5 11 2.81 6.52 4.37 o 2 5 11 3.56 7.78 4.08 o -3 4 12 18.53 14.20 4.42 o -2 4 12 22.74 19.73 4.38 o 2 4 12 22.78 18.08 4.13 o 3 4 12 18.54 11.54 4.59 o -1 5 12 5.65 10.77 4.04 o 0 5 12 3.35 6.63 2.82 o 1 5 12 5.67 7.40 3.87 o