data_2019441 _cell_angle_alpha 91.524 _cell_angle_beta 107.539 _cell_angle_gamma 93.855 _cell_length_a 9.6050 _cell_length_b 10.7490 _cell_length_c 13.0100 _exptl_crystal_F_000 642.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file sf3224Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 130505c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.30 _shelx_f_squared_multiplier 1.000 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_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 10135.92 11918.34 479.65 o 2 0 0 43.87 44.22 17.55 o 3 0 0 0.07 4.27 19.74 o 4 0 0 2276.39 2328.82 92.33 o 5 0 0 2173.11 2199.48 130.39 o 6 0 0 4115.16 4590.64 233.91 o 7 0 0 524.28 524.32 93.24 o 8 0 0 76.86 -22.02 72.01 o 9 0 0 148.71 123.74 76.50 o 10 0 0 22.74 30.13 97.19 o -10 1 0 22.45 40.64 72.92 o -9 1 0 381.00 249.37 96.41 o -8 1 0 0.23 -24.81 64.44 o -7 1 0 329.92 372.47 80.77 o -6 1 0 369.10 333.89 75.72 o -5 1 0 725.54 755.67 71.87 o -4 1 0 980.47 911.79 68.61 o -3 1 0 122.22 121.40 31.33 o -2 1 0 1102.53 1184.22 65.59 o 1 1 0 1670.61 1802.49 58.33 o 2 1 0 1784.50 1864.22 53.22 o 3 1 0 67.47 41.01 22.16 o 4 1 0 1434.86 1334.46 80.26 o 5 1 0 2304.56 2444.62 103.94 o 6 1 0 944.75 965.13 139.70 o 7 1 0 5.80 -41.36 38.40 o 8 1 0 8.21 -25.87 79.76 o 9 1 0 1.30 1.56 84.44 o 10 1 0 83.29 25.41 90.17 o -10 2 0 439.85 534.60 113.47 o -9 2 0 294.91 126.40 72.79 o -8 2 0 22.91 76.09 67.51 o -7 2 0 96.02 -23.44 50.54 o -6 2 0 626.09 750.99 92.65 o -5 2 0 818.64 733.56 67.51 o -4 2 0 1076.27 1095.38 77.19 o -3 2 0 7.90 -20.78 22.34 o -2 2 0 3074.59 2880.62 127.05 o -1 2 0 8805.67 9101.70 378.93 o 0 2 0 2792.34 2692.80 125.76 o 1 2 0 9745.89 10838.69 247.32 o 2 2 0 1473.32 1431.63 49.50 o 3 2 0 1290.23 1270.57 45.62 o 4 2 0 1166.21 1187.93 47.95 o 5 2 0 1207.92 1143.34 66.84 o 6 2 0 43.19 24.49 62.49 o 7 2 0 176.59 138.72 54.09 o 8 2 0 0.51 -50.01 50.62 o 9 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76.51 -29.01 73.06 o 3 10 0 156.33 105.74 61.34 o 4 10 0 313.95 398.01 110.63 o 5 10 0 455.32 313.94 115.26 o 6 10 0 0.08 -52.70 120.17 o -6 11 0 208.70 386.23 147.59 o -5 11 0 481.72 780.52 156.86 o -4 11 0 258.89 281.70 113.10 o -3 11 0 11.11 25.59 84.35 o -2 11 0 16.04 -95.99 83.20 o -1 11 0 297.16 531.75 119.29 o 0 11 0 195.13 183.00 96.82 o 1 11 0 878.92 1046.86 111.52 o 2 11 0 66.90 107.08 65.40 o 3 11 0 33.79 54.91 61.06 o 4 11 0 89.98 92.33 92.74 o -4 12 0 27.11 -35.59 95.49 o -3 12 0 2.68 14.17 94.39 o -2 12 0 274.21 415.35 128.51 o -1 12 0 127.21 91.41 93.43 o 0 12 0 559.62 599.22 167.34 o 1 12 0 204.06 108.43 171.17 o 2 12 0 0.02 -8.85 76.62 o -3 -12 1 67.09 -31.14 100.40 o -2 -12 1 275.98 219.70 74.40 o -1 -12 1 406.03 465.43 88.06 o 0 -12 1 46.49 10.00 88.75 o 1 -12 1 69.39 -21.88 83.34 o 2 -12 1 20.11 -96.96 99.16 o 3 -12 1 201.29 125.49 117.87 o 4 -12 1 313.72 468.78 133.24 o -5 -11 1 21.17 -2.75 112.92 o -4 -11 1 6.80 42.47 87.28 o -3 -11 1 136.74 38.84 68.91 o -2 -11 1 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