data_2019889 _cell_angle_alpha 76.136 _cell_angle_beta 89.521 _cell_angle_gamma 81.162 _cell_length_a 6.6312 _cell_length_b 9.7171 _cell_length_c 12.8375 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.7947 _[local]_cod_data_source_file yf3081Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' k12_42 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.76 _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 0.02 0.28 1.20 o 1 0 0 0.03 -0.82 1.30 o 1 0 0 0.05 -6.64 6.64 o 2 0 0 195.14 204.54 14.20 o 2 0 0 305.79 348.28 17.94 o 3 0 0 88.16 97.43 12.32 o 3 0 0 56.26 59.23 9.68 o 4 0 0 1559.26 1566.14 51.78 o 4 0 0 995.04 916.51 38.88 o 5 0 0 8.46 6.92 7.50 o 5 0 0 13.26 12.76 8.98 o 6 0 0 443.03 388.24 50.52 o 6 0 0 282.72 287.12 38.03 o 7 0 0 132.50 83.14 58.70 o 7 0 0 32.59 26.88 26.16 o 7 0 0 20.80 11.15 19.34 o 8 0 0 917.22 974.08 91.31 o -8 1 0 727.00 567.21 61.90 o -8 1 0 1139.23 1156.30 97.52 o -7 1 0 16.36 11.21 16.01 o -7 1 0 25.64 25.22 19.32 o -6 1 0 954.13 1000.68 82.57 o -6 1 0 608.88 602.63 57.39 o -5 1 0 129.72 127.56 27.98 o -5 1 0 82.78 90.59 20.75 o -4 1 0 5061.33 5224.82 162.50 o -4 1 0 2052.71 1942.81 140.59 o -3 1 0 234.38 225.19 14.73 o -2 1 0 83.57 148.63 13.49 o -2 1 0 398.98 529.70 46.34 o -2 1 0 53.33 102.06 17.51 o -1 1 0 77.52 66.52 6.03 o -1 1 0 49.47 52.12 8.19 o 0 1 0 10.78 7.32 1.72 o 0 1 0 6.88 3.33 0.83 o 1 1 0 107.44 114.85 8.82 o 1 1 0 168.37 174.21 11.08 o 2 1 0 5808.26 6076.32 94.18 o 2 1 0 9101.71 9259.43 131.83 o 3 1 0 1.93 13.14 7.17 o 3 1 0 3.02 6.62 7.19 o 4 1 0 38.25 28.64 13.74 o 4 1 0 98.20 68.50 25.60 o 4 1 0 59.95 37.94 15.03 o 5 1 0 305.62 288.20 25.63 o 6 1 0 2247.62 2298.03 97.81 o 7 1 0 33.55 109.62 34.88 o 8 1 0 44.76 58.53 25.91 o 8 1 0 28.57 24.98 17.96 o -7 2 0 72.64 71.36 30.81 o -6 2 0 169.51 127.44 34.17 o -5 2 0 199.67 201.60 38.03 o -5 2 0 39.05 85.41 42.47 o -4 2 0 1906.34 1750.17 71.37 o -4 2 0 2987.30 2874.60 100.89 o -3 2 0 44.22 45.73 12.38 o -3 2 0 69.29 62.32 16.72 o -2 2 0 0.81 -1.69 4.65 o -2 2 0 0.52 7.47 6.24 o -1 2 0 81.02 106.21 11.41 o -1 2 0 51.70 56.58 7.29 o 0 2 0 12053.33 12666.18 160.69 o 0 2 0 7691.83 8277.08 94.48 o 1 2 0 378.33 359.49 18.01 o 1 2 0 241.43 227.88 12.40 o 2 2 0 2102.85 2582.69 74.98 o 2 2 0 15249.16 15460.14 425.44 o 2 2 0 1341.93 1597.00 76.48 o 3 2 0 563.08 607.22 34.05 o 4 2 0 89.02 77.29 20.12 o 4 2 0 139.49 77.56 35.39 o 4 2 0 566.14 542.28 67.09 o 5 2 0 94.34 92.97 16.66 o 5 2 0 147.83 162.99 24.76 o 6 2 0 1111.77 1085.35 68.20 o 6 2 0 709.47 748.89 49.25 o 7 2 0 15.97 19.71 15.77 o 7 2 0 25.02 16.91 19.93 o 8 2 0 305.17 299.32 43.80 o 8 2 0 478.21 497.01 77.71 o -7 3 0 383.71 377.47 58.75 o -7 3 0 601.28 582.11 93.56 o -7 3 0 630.29 661.98 99.38 o -6 3 0 997.71 894.08 73.21 o -6 3 0 1563.45 1614.54 105.90 o -5 3 0 5.17 10.94 11.98 o -5 3 0 8.11 -8.00 12.89 o -4 3 0 345.02 289.84 35.60 o -4 3 0 540.65 496.57 49.88 o -3 3 0 625.70 629.59 25.12 o -3 3 0 399.29 355.31 35.82 o -2 3 0 14051.14 13617.13 335.19 o -2 3 0 8533.60 8394.43 164.88 o -2 3 0 5445.71 5172.13 96.06 o -1 3 0 4906.69 5183.80 88.50 o 0 3 0 193.51 190.44 16.68 o 0 3 0 123.42 156.89 12.98 o 0 3 0 193.40 206.12 37.05 o 1 3 0 53.33 50.98 4.74 o 1 3 0 83.57 85.86 10.71 o 2 3 0 6672.31 7031.50 111.83 o 2 3 0 10455.71 10475.55 173.79 o 3 3 0 23.94 13.33 10.40 o 3 3 0 15.28 17.76 7.95 o 4 3 0 342.13 336.06 29.76 o 4 3 0 536.13 585.01 41.58 o 5 3 0 8.23 25.05 12.19 o 5 3 0 5.25 10.28 9.42 o 6 3 0 992.97 996.44 66.13 o 6 3 0 633.66 586.07 53.80 o 7 3 0 15.58 45.52 26.21 o 8 3 0 1538.81 1509.95 155.38 o -7 4 0 13.96 0.71 22.03 o -7 4 0 8.91 25.26 18.67 o -6 4 0 785.56 738.62 69.94 o -6 4 0 1231.00 1184.84 93.91 o -5 4 0 681.16 606.19 65.04 o -5 4 0 419.11 420.36 85.39 o -5 4 0 267.45 238.73 63.34 o -4 4 0 377.99 389.84 38.15 o -3 4 0 988.70 948.51 37.17 o -2 4 0 16.40 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97.77 29.92 o 1 5 0 122.22 136.21 18.38 o 1 5 0 115.97 156.50 45.55 o 2 5 0 327.15 336.74 22.29 o 3 5 0 178.80 198.15 30.29 o 3 5 0 6.53 4.60 11.42 o 3 5 0 4.17 -1.49 17.19 o 4 5 0 669.52 681.89 44.30 o 4 5 0 1049.16 1083.03 58.94 o 5 5 0 66.96 55.55 14.39 o 5 5 0 104.93 91.14 19.86 o 6 5 0 1176.61 1218.41 85.98 o 6 5 0 750.85 815.31 56.56 o 7 5 0 10.79 31.09 20.82 o 7 5 0 16.91 9.91 21.56 o 8 5 0 0.86 141.80 68.23 o 8 5 0 1.35 -34.53 34.53 o -6 6 0 96.86 101.56 32.58 o -6 6 0 61.81 60.35 26.08 o -5 6 0 1036.53 1161.23 90.24 o -5 6 0 661.46 596.43 62.38 o -4 6 0 4203.72 4298.78 140.93 o -4 6 0 2682.60 2351.78 104.14 o -3 6 0 57.24 41.87 15.28 o -3 6 0 89.69 115.04 23.73 o -2 6 0 180.20 205.80 24.14 o -1 6 0 638.95 651.26 35.16 o 0 6 0 4533.58 4227.49 107.86 o 0 6 0 4299.93 4314.92 212.24 o 0 6 0 2744.00 2997.51 141.74 o 1 6 0 1366.17 1364.54 50.15 o 1 6 0 871.82 872.52 58.27 o 2 6 0 23.14 27.79 11.10 o 2 6 0 14.77 21.63 11.16 o 3 6 0 297.39 327.10 31.19 o 3 6 0 189.78 196.16 20.10 o 4 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