data_2020399 _cell_angle_alpha 106.134 _cell_angle_beta 101.602 _cell_angle_gamma 97.496 _cell_length_a 6.8275 _cell_length_b 12.7613 _cell_length_c 14.8770 _exptl_crystal_F_000 606.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file lf30222sup3.hkl _cod_data_source_block 2 _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.57 _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 6.98 10.44 3.53 o 2 0 0 43813.98 41948.16 349.29 o 3 0 0 5601.59 5671.86 96.89 o 4 0 0 1470.03 1511.91 42.64 o 5 0 0 1960.24 1923.30 71.53 o 6 0 0 1.28 4.17 13.92 o 7 0 0 1162.43 1086.95 88.10 o -7 1 0 20.66 26.18 15.56 o -6 1 0 1117.00 1181.38 63.09 o -5 1 0 160.03 150.13 22.82 o -4 1 0 3260.15 3352.15 62.75 o -3 1 0 3247.34 3081.19 48.87 o -2 1 0 4783.41 4968.15 39.86 o -1 1 0 2870.49 2924.53 55.95 o 0 1 0 568.65 575.61 22.76 o 1 1 0 3798.60 3783.10 56.26 o 2 1 0 991.55 971.40 22.11 o 3 1 0 1345.62 1402.99 35.05 o 4 1 0 580.01 599.86 98.65 o 5 1 0 272.57 268.81 27.79 o 6 1 0 206.49 228.82 23.78 o 7 1 0 350.02 357.88 31.71 o -7 2 0 510.98 550.16 39.76 o -6 2 0 1146.55 1070.64 59.00 o -5 2 0 222.66 208.29 23.58 o -4 2 0 797.97 744.68 29.58 o -3 2 0 1187.35 1167.18 30.02 o -2 2 0 708.21 786.07 16.60 o -1 2 0 1149.19 1261.38 89.05 o 0 2 0 31.54 28.78 8.66 o 1 2 0 1854.52 1980.88 102.72 o 2 2 0 274.35 288.78 11.20 o 3 2 0 5774.67 5875.99 104.93 o 4 2 0 454.99 436.69 31.94 o 5 2 0 258.45 288.14 21.87 o 6 2 0 1029.60 1031.94 47.82 o 7 2 0 36.26 37.82 11.52 o -7 3 0 1106.97 1123.56 87.71 o -6 3 0 239.23 267.83 31.44 o -5 3 0 1058.40 1105.89 53.38 o -4 3 0 61.89 47.38 10.68 o -3 3 0 1411.77 1298.82 32.95 o -2 3 0 804.04 704.23 19.76 o -1 3 0 16.48 29.29 6.09 o 0 3 0 11620.44 11133.18 722.54 o 1 3 0 121.37 96.53 6.67 o 2 3 0 1848.59 1835.83 39.92 o 3 3 0 184.88 155.17 17.83 o 4 3 0 138.00 118.86 17.91 o 5 3 0 506.56 508.68 29.33 o 6 3 0 53.00 42.68 11.96 o 7 3 0 211.11 240.52 23.12 o -7 4 0 2.53 -7.42 7.42 o -6 4 0 1153.26 1244.79 65.05 o -5 4 0 1061.50 1012.69 51.87 o -4 4 0 1047.65 1029.48 44.54 o -3 4 0 8467.49 8632.41 262.94 o -2 4 0 429.76 418.95 21.56 o -1 4 0 5169.18 4974.64 127.16 o 0 4 0 7968.16 7878.17 187.93 o 1 4 0 2013.77 1779.58 192.49 o 2 4 0 2388.47 2292.60 49.30 o 3 4 0 65.12 65.75 13.23 o 4 4 0 1690.88 1583.70 67.06 o 5 4 0 50.72 43.58 9.30 o 6 4 0 683.37 707.46 37.94 o 7 4 0 232.48 253.49 26.50 o -7 5 0 634.95 506.40 116.64 o -6 5 0 1402.20 1567.72 100.12 o -5 5 0 78.81 117.95 28.67 o -4 5 0 4958.70 5054.87 121.20 o -3 5 0 345.97 340.33 23.77 o -2 5 0 474.46 357.05 21.57 o -1 5 0 6390.23 6033.49 75.17 o 0 5 0 426.61 403.60 16.25 o 1 5 0 2637.65 2546.98 51.75 o 2 5 0 0.36 8.03 5.18 o 3 5 0 1403.93 1416.96 47.07 o 4 5 0 171.14 161.45 13.29 o 5 5 0 278.20 228.48 22.76 o 6 5 0 441.01 476.59 35.22 o -7 6 0 700.13 672.48 59.27 o -6 6 0 0.16 0.77 14.44 o -5 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