data_2240139 _cell_angle_alpha 80.255 _cell_angle_beta 81.703 _cell_angle_gamma 80.122 _cell_length_a 6.0916 _cell_length_b 8.7713 _cell_length_c 15.1674 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8332 _cod_data_source_file hb7301Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_luci_coelho_cris_C1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2144.60 2451.32 83.85 o 2 0 0 17.57 11.65 1.03 o 3 0 0 942.37 1046.51 28.75 o 4 0 0 517.58 509.35 12.88 o 5 0 0 15.59 15.69 0.26 o 6 0 0 23.15 25.57 0.51 o 7 0 0 10.98 11.99 0.51 o -6 1 0 32.46 34.51 0.82 o -5 1 0 97.64 94.03 1.60 o -4 1 0 1.31 2.21 0.11 o -3 1 0 298.85 302.65 7.81 o -2 1 0 680.77 677.28 29.01 o -1 1 0 5226.95 4096.22 142.35 o 0 1 0 3449.14 3308.28 439.49 o 1 1 0 699.62 672.34 18.56 o 2 1 0 1915.64 2211.91 72.64 o 3 1 0 70.75 61.14 1.78 o 4 1 0 97.52 116.01 2.60 o 5 1 0 144.74 149.84 2.05 o 6 1 0 10.50 11.14 0.24 o 7 1 0 26.03 28.61 2.02 o -6 2 0 17.14 16.38 0.43 o -5 2 0 92.65 92.38 1.62 o -4 2 0 31.28 24.73 0.43 o -3 2 0 2167.65 2436.41 48.96 o -2 2 0 261.80 254.91 5.76 o 0 2 0 161.30 163.52 5.91 o 1 2 0 585.64 600.00 12.10 o 2 2 0 55.82 54.30 1.09 o 3 2 0 780.84 874.25 22.38 o 4 2 0 0.21 0.08 0.04 o 5 2 0 38.11 44.76 0.84 o 6 2 0 0.04 0.23 0.05 o 7 2 0 28.31 30.07 0.82 o -6 3 0 0.58 0.72 0.07 o -5 3 0 32.01 34.58 0.68 o -4 3 0 2.98 5.52 0.18 o -3 3 0 1.99 2.97 0.14 o -2 3 0 27.84 26.39 0.60 o -1 3 0 91.44 86.62 1.92 o 0 3 0 1121.38 1225.71 59.83 o 1 3 0 1859.06 2069.57 35.63 o 2 3 0 229.54 216.19 3.83 o 3 3 0 0.47 1.23 0.09 o 4 3 0 241.82 218.77 3.29 o 5 3 0 14.08 9.97 0.27 o 6 3 0 52.72 65.71 1.15 o 7 3 0 4.21 5.74 0.19 o -6 4 0 18.15 16.10 1.09 o -5 4 0 1.74 1.50 0.09 o -4 4 0 10.14 10.39 0.27 o -3 4 0 0.00 0.23 0.07 o -2 4 0 45.73 48.39 0.96 o -1 4 0 42.84 42.70 0.89 o 0 4 0 358.84 384.36 6.44 o 1 4 0 3.41 2.16 0.09 o 2 4 0 56.81 68.68 1.15 o 3 4 0 148.81 144.76 3.03 o 4 4 0 274.11 276.24 3.93 o 5 4 0 115.99 118.69 1.86 o 6 4 0 10.70 13.60 0.37 o 7 4 0 0.18 0.79 0.14 o -5 5 0 22.00 22.76 0.62 o -4 5 0 51.93 55.10 1.03 o -3 5 0 14.41 11.55 0.26 o -2 5 0 149.30 129.97 1.87 o -1 5 0 116.91 113.05 2.16 o 0 5 0 70.48 76.02 1.25 o 1 5 0 385.08 386.43 5.92 o 2 5 0 9.93 13.34 0.27 o 3 5 0 0.10 0.18 0.06 o 4 5 0 76.93 75.44 1.24 o 5 5 0 306.34 326.33 5.92 o 6 5 0 98.32 92.05 1.99 o -5 6 0 2.42 2.33 0.16 o -4 6 0 226.84 239.24 4.37 o -3 6 0 51.57 51.58 0.98 o -2 6 0 6.63 7.21 0.17 o -1 6 0 39.68 36.64 0.47 o 0 6 0 52.15 49.95 0.72 o 1 6 0 52.68 48.92 0.68 o 2 6 0 140.15 160.16 1.89 o 3 6 0 1.14 1.78 0.09 o 4 6 0 514.38 523.21 9.46 o 5 6 0 11.87 15.88 0.56 o 6 6 0 67.68 74.35 2.38 o -4 7 0 2.19 2.47 0.10 o -3 7 0 215.89 236.58 5.85 o -2 7 0 336.44 339.13 4.91 o -1 7 0 119.82 117.83 1.64 o 0 7 0 16.19 17.56 0.29 o 1 7 0 68.54 63.07 0.92 o 2 7 0 49.71 51.26 0.75 o 3 7 0 509.57 519.43 9.35 o 4 7 0 43.82 47.71 1.38 o 5 7 0 1.78 1.82 0.17 o -3 8 0 3.17 3.48 0.16 o -2 8 0 115.26 113.30 2.86 o -1 8 0 0.30 0.27 0.05 o 0 8 0 23.82 23.58 0.40 o 1 8 0 136.04 145.21 2.20 o 2 8 0 19.29 16.59 0.32 o 3 8 0 106.68 104.89 2.45 o 4 8 0 54.22 60.03 1.68 o 5 8 0 0.66 0.63 0.18 o -2 9 0 80.79 83.87 1.66 o -1 9 0 27.47 30.96 0.58 o 0 9 0 0.00 0.02 0.04 o 1 9 0 0.16 0.65 0.07 o 2 9 0 16.99 15.15 0.39 o 3 9 0 0.91 1.65 0.13 o 4 9 0 3.04 2.96 0.23 o 0 10 0 0.28 0.47 0.06 o 1 10 0 0.62 1.09 0.07 o 2 10 0 26.69 31.41 0.95 o -2 -10 1 3.40 3.83 0.20 o -1 -10 1 0.38 0.38 0.06 o 0 -10 1 39.01 43.96 1.02 o -4 -9 1 50.52 52.58 1.98 o -3 -9 1 26.29 20.87 1.30 o -2 -9 1 7.51 8.22 0.24 o -1 -9 1 10.38 8.97 0.26 o 0 -9 1 1.97 3.36 0.26 o 1 -9 1 50.16 57.38 1.02 o 2 -9 1 30.13 29.90 0.58 o -5 -8 1 2.35 3.95 0.30 o -4 -8 1 14.20 16.76 0.65 o -3 -8 1 55.55 57.25 1.42 o -2 -8 1 16.58 19.08 0.38 o -1 -8 1 7.07 6.56 0.16 o 0 -8 1 69.80 70.53 1.16 o 1 -8 1 15.87 18.36 0.35 o 2 -8 1 18.66 18.23 0.67 o 3 -8 1 29.09 30.62 0.74 o -5 -7 1 12.44 15.30 0.83 o -4 -7 1 185.22 196.03 5.96 o -3 -7 1 52.59 52.44 1.00 o -2 -7 1 45.17 45.11 0.74 o -1 -7 1 41.18 40.20 0.59 o 0 -7 1 30.20 30.80 0.48 o 1 -7 1 126.50 127.83 1.78 o 2 -7 1 260.13 252.60 3.69 o 3 -7 1 11.55 12.19 0.35 o 4 -7 1 11.95 12.68 0.31 o -6 -6 1 6.37 7.77 0.33 o -5 -6 1 48.36 47.17 1.88 o -4 -6 1 16.53 18.02 0.52 o -3 -6 1 6.53 5.54 0.15 o -2 -6 1 49.40 44.09 0.80 o -1 -6 1 4.81 5.91 0.16 o 0 -6 1 155.54 165.03 2.23 o 1 -6 1 17.46 14.48 0.25 o 2 -6 1 32.58 31.99 0.52 o 3 -6 1 104.50 107.29 2.20 o 4 -6 1 6.24 6.63 0.21 o 5 -6 1 33.30 33.52 0.90 o -6 -5 1 23.06 23.73 0.60 o -5 -5 1 311.91 332.67 6.41 o -4 -5 1 735.73 763.58 11.77 o -3 -5 1 305.29 319.88 5.31 o -2 -5 1 125.96 136.13 2.68 o -1 -5 1 5.23 3.77 0.12 o 0 -5 1 19.79 17.86 0.32 o 1 -5 1 107.38 102.01 2.06 o 2 -5 1 419.34 417.16 5.85 o 3 -5 1 2.55 2.28 0.10 o 4 -5 1 56.59 55.24 1.01 o 5 -5 1 57.73 55.98 1.38 o -6 -4 1 0.93 0.92 0.09 o -5 -4 1 1.45 3.59 0.18 o -4 -4 1 12.29 11.35 0.21 o -3 -4 1 137.04 145.37 3.05 o -2 -4 1 550.24 594.87 10.41 o -1 -4 1 80.57 92.75 1.51 o 0 -4 1 688.65 756.20 12.13 o 1 -4 1 276.37 253.67 3.90 o 2 -4 1 95.01 94.55 1.88 o 3 -4 1 78.65 75.05 1.32 o 4 -4 1 87.50 86.39 1.50 o 5 -4 1 36.48 36.41 0.81 o 6 -4 1 14.35 13.48 0.55 o -6 -3 1 8.75 5.54 0.24 o -5 -3 1 62.71 56.59 1.02 o -4 -3 1 183.03 192.45 3.01 o -3 -3 1 52.02 50.34 1.25 o -2 -3 1 107.78 105.07 1.89 o -1 -3 1 2263.18 2753.89 44.44 o 0 -3 1 1.74 -0.07 0.07 o 1 -3 1 5.49 6.37 0.17 o 2 -3 1 937.55 952.57 17.62 o 3 -3 1 2.12 3.22 0.20 o 4 -3 1 28.03 32.59 0.73 o 5 -3 1 4.48 4.37 0.16 o 6 -3 1 93.46 89.84 1.69 o -7 -2 1 60.24 70.64 3.23 o -6 -2 1 5.62 9.67 0.24 o -5 -2 1 22.33 20.71 0.34 o -4 -2 1 7.91 9.31 0.20 o -3 -2 1 503.11 524.00 11.71 o -2 -2 1 48.64 52.00 1.19 o -1 -2 1 10.48 6.65 0.18 o 0 -2 1 323.05 312.21 8.97 o 1 -2 1 574.70 573.64 16.21 o 2 -2 1 63.99 77.21 2.18 o 3 -2 1 5.76 5.71 0.20 o 4 -2 1 0.06 0.37 0.12 o 5 -2 1 1.25 0.96 0.09 o 6 -2 1 17.45 17.93 0.43 o -7 -1 1 14.61 15.73 0.79 o -6 -1 1 4.57 3.35 0.13 o -5 -1 1 104.42 105.34 1.59 o -4 -1 1 224.11 237.15 3.79 o -3 -1 1 546.18 620.61 18.43 o -2 -1 1 14.39 10.87 0.81 o -1 -1 1 5556.17 4340.99 121.68 o 0 -1 1 438.15 451.27 23.80 o 1 -1 1 6322.87 4190.95 195.38 o 2 -1 1 446.86 397.08 11.13 o 3 -1 1 55.73 50.69 1.17 o 4 -1 1 654.74 653.79 13.77 o 5 -1 1 193.02 196.30 4.02 o 6 -1 1 104.39 109.55 2.52 o 7 -1 1 33.30 24.44 1.17 o -7 0 1 6.16 4.32 0.28 o -6 0 1 176.63 174.19 3.08 o -5 0 1 373.58 355.11 5.09 o -4 0 1 250.73 269.81 5.05 o -3 0 1 693.80 817.88 20.50 o -2 0 1 1024.27 1057.64 35.29 o -1 0 1 56.35 40.73 1.24 o 0 0 1 296.94 278.69 14.49 o 1 0 1 310.66 283.49 13.10 o 2 0 1 66.19 61.46 2.91 o 3 0 1 38.64 41.48 1.12 o 4 0 1 86.01 79.30 1.55 o 5 0 1 26.74 24.69 0.39 o 6 0 1 342.71 350.57 6.15 o 7 0 1 5.01 3.83 0.16 o -6 1 1 217.18 207.95 4.43 o -5 1 1 3.06 5.05 0.15 o -4 1 1 31.41 29.36 0.51 o -3 1 1 218.26 240.25 7.79 o -2 1 1 1839.42 2061.52 71.26 o -1 1 1 693.24 713.67 24.67 o 0 1 1 0.94 0.29 0.08 o 1 1 1 412.80 377.03 19.16 o 2 1 1 11.94 19.29 0.57 o 3 1 1 279.86 291.78 11.31 o 4 1 1 476.10 489.05 11.32 o 5 1 1 103.77 98.10 1.42 o 6 1 1 8.45 7.04 0.17 o 7 1 1 13.99 16.84 0.48 o -6 2 1 1.99 2.17 0.13 o -5 2 1 145.50 143.94 2.39 o -4 2 1 31.49 33.87 0.57 o -3 2 1 11.88 7.91 0.23 o -2 2 1 83.24 82.50 1.56 o -1 2 1 176.05 149.43 13.58 o 0 2 1 147.61 145.80 5.27 o 1 2 1 894.35 942.73 19.40 o 2 2 1 581.57 557.06 10.25 o 3 2 1 419.67 471.79 14.68 o 4 2 1 1.97 4.45 0.20 o 5 2 1 349.53 360.45 5.16 o 6 2 1 50.99 52.90 0.89 o 7 2 1 0.35 0.32 0.06 o -6 3 1 2.88 2.71 0.15 o -5 3 1 45.01 46.85 1.02 o -4 3 1 1.86 1.96 0.10 o -3 3 1 11.01 11.36 0.34 o -2 3 1 76.74 72.47 1.41 o -1 3 1 734.00 749.63 14.99 o 0 3 1 40.05 39.95 0.99 o 1 3 1 225.06 216.13 3.84 o 2 3 1 23.31 31.88 0.61 o 3 3 1 1.87 1.16 0.14 o 4 3 1 32.16 25.68 0.45 o 5 3 1 679.82 736.14 10.97 o 6 3 1 215.13 220.72 3.72 o 7 3 1 63.51 62.29 1.62 o -6 4 1 17.35 17.57 1.42 o -5 4 1 45.79 47.37 0.94 o -4 4 1 89.81 88.16 1.74 o -3 4 1 43.57 39.48 0.61 o -2 4 1 345.79 363.29 6.75 o -1 4 1 435.53 416.88 7.58 o 0 4 1 68.30 79.98 1.56 o 1 4 1 554.16 588.79 9.05 o 2 4 1 565.86 575.38 9.85 o 3 4 1 37.95 36.46 0.84 o 4 4 1 415.89 425.91 6.04 o 5 4 1 650.33 710.69 10.86 o 6 4 1 182.79 188.86 3.19 o 7 4 1 25.27 20.83 1.30 o -5 5 1 23.18 22.64 0.66 o -4 5 1 353.05 356.51 6.96 o -3 5 1 155.47 151.01 2.59 o -2 5 1 121.03 113.75 1.57 o -1 5 1 0.01 0.17 0.08 o 0 5 1 550.38 620.17 9.76 o 1 5 1 1289.30 1529.40 22.92 o 2 5 1 173.62 187.31 2.77 o 3 5 1 398.71 387.49 7.04 o 4 5 1 238.02 239.32 3.48 o 5 5 1 39.64 41.81 0.78 o 6 5 1 57.58 56.09 1.18 o -5 6 1 22.51 21.05 0.82 o -4 6 1 203.73 202.37 4.19 o -3 6 1 16.65 17.85 0.44 o -2 6 1 443.11 450.56 7.09 o -1 6 1 423.39 405.26 4.83 o 0 6 1 463.25 482.72 6.17 o 1 6 1 1.07 3.24 0.10 o 2 6 1 13.86 16.48 0.26 o 3 6 1 69.73 75.82 1.22 o 4 6 1 13.64 15.29 0.35 o 5 6 1 193.86 206.45 4.84 o 6 6 1 0.13 0.14 0.07 o -4 7 1 6.71 6.38 0.18 o -3 7 1 98.84 106.11 2.66 o -2 7 1 207.90 202.69 2.83 o -1 7 1 0.38 0.44 0.05 o 0 7 1 21.64 22.00 0.36 o 1 7 1 1.93 2.31 0.09 o 2 7 1 5.71 6.01 0.13 o 3 7 1 1.30 0.72 0.07 o 4 7 1 188.98 199.27 3.91 o 5 7 1 70.85 76.90 3.25 o 6 7 1 73.59 78.20 3.65 o -3 8 1 26.02 26.45 0.70 o -2 8 1 7.08 7.45 0.23 o -1 8 1 242.62 246.32 3.68 o 0 8 1 50.11 52.02 0.79 o 1 8 1 3.67 7.03 0.16 o 2 8 1 62.12 53.07 0.84 o 3 8 1 68.36 73.32 1.76 o 4 8 1 62.96 71.42 1.98 o 5 8 1 8.26 8.07 0.35 o -2 9 1 0.13 0.08 0.04 o -1 9 1 5.40 5.87 0.19 o 0 9 1 0.04 0.36 0.05 o 1 9 1 37.24 30.69 0.66 o 2 9 1 51.92 48.01 0.98 o 3 9 1 5.57 5.67 0.33 o 4 9 1 1.84 2.28 0.13 o 0 10 1 18.06 19.09 0.39 o 1 10 1 39.87 37.55 0.87 o 2 10 1 70.35 74.27 2.13 o 3 10 1 25.43 23.90 1.40 o -2 -10 2 45.32 41.47 1.82 o -1 -10 2 10.70 10.10 0.74 o -3 -9 2 130.60 132.22 4.89 o -2 -9 2 41.77 37.43 1.14 o -1 -9 2 6.57 6.93 0.30 o 0 -9 2 3.06 2.13 0.14 o 1 -9 2 0.01 0.15 0.05 o 2 -9 2 15.01 18.51 0.61 o -5 -8 2 17.09 15.87 1.40 o -4 -8 2 39.80 37.54 1.31 o -3 -8 2 41.13 39.22 1.09 o -2 -8 2 140.43 133.28 2.41 o -1 -8 2 43.12 41.48 0.73 o 0 -8 2 3.51 4.37 0.14 o 1 -8 2 73.94 76.82 1.55 o 2 -8 2 9.51 9.70 0.27 o 3 -8 2 6.98 6.87 0.23 o -5 -7 2 23.67 25.30 0.80 o -4 -7 2 114.56 128.18 3.49 o -3 -7 2 549.66 552.94 11.53 o -2 -7 2 31.26 34.92 0.58 o -1 -7 2 245.65 259.39 3.78 o 0 -7 2 62.33 65.75 0.96 o 1 -7 2 230.80 227.84 3.11 o 2 -7 2 97.37 93.80 1.88 o 3 -7 2 74.24 73.31 1.45 o 4 -7 2 17.31 18.84 0.51 o -6 -6 2 9.52 12.14 0.79 o -5 -6 2 255.58 267.72 7.60 o -4 -6 2 437.60 468.16 9.53 o -3 -6 2 228.20 237.49 4.69 o -2 -6 2 62.73 66.79 1.58 o -1 -6 2 1.16 1.91 0.07 o 0 -6 2 162.06 159.97 2.16 o 1 -6 2 223.62 207.58 2.72 o 2 -6 2 454.09 439.08 7.67 o 3 -6 2 150.76 149.11 3.29 o 4 -6 2 86.96 83.08 1.76 o 5 -6 2 0.97 1.09 0.14 o -6 -5 2 44.30 40.02 1.41 o -5 -5 2 71.49 77.52 1.70 o -4 -5 2 459.86 484.73 9.19 o -3 -5 2 45.72 50.91 1.02 o -2 -5 2 141.34 143.38 2.67 o -1 -5 2 1232.44 1392.70 24.39 o 0 -5 2 435.97 445.87 8.38 o 1 -5 2 502.06 487.62 9.03 o 2 -5 2 534.86 507.05 7.18 o 3 -5 2 76.32 69.45 1.44 o 4 -5 2 2.24 2.67 0.12 o 5 -5 2 1.97 1.29 0.19 o -6 -4 2 2.93 3.63 0.15 o -5 -4 2 5.97 6.91 0.19 o -4 -4 2 58.93 60.17 1.32 o -3 -4 2 37.60 35.14 0.91 o -2 -4 2 498.78 563.67 11.13 o -1 -4 2 1064.42 1145.46 18.19 o 0 -4 2 70.04 70.84 1.12 o 1 -4 2 289.40 278.31 4.89 o 2 -4 2 0.16 0.39 0.09 o 3 -4 2 391.96 398.65 8.11 o 4 -4 2 7.08 6.39 0.23 o 5 -4 2 3.53 3.29 0.13 o 6 -4 2 3.97 3.67 0.16 o -6 -3 2 6.10 6.53 0.19 o -5 -3 2 49.99 44.85 0.78 o -4 -3 2 210.12 224.26 3.81 o -3 -3 2 113.99 115.00 2.91 o -2 -3 2 0.15 0.11 0.05 o -1 -3 2 3.65 3.21 0.10 o 0 -3 2 156.27 153.20 2.86 o 1 -3 2 147.23 126.37 2.38 o 2 -3 2 0.30 0.52 0.07 o 3 -3 2 35.52 39.89 1.17 o 4 -3 2 46.68 40.72 0.69 o 5 -3 2 132.48 123.86 2.31 o 6 -3 2 9.68 9.09 0.24 o -6 -2 2 45.08 39.10 0.72 o -5 -2 2 0.28 0.57 0.07 o -4 -2 2 56.28 61.24 0.95 o -3 -2 2 687.83 792.41 19.94 o -2 -2 2 38.43 44.07 1.14 o -1 -2 2 56.25 48.94 2.28 o 0 -2 2 11333.36 9212.87 277.80 o 1 -2 2 569.34 628.64 28.97 o 2 -2 2 0.14 0.53 0.09 o 3 -2 2 418.61 445.33 10.91 o 4 -2 2 679.38 669.34 12.66 o 5 -2 2 21.45 20.14 0.43 o 6 -2 2 34.70 36.13 0.78 o -6 -1 2 4.12 4.64 0.15 o -5 -1 2 8.05 6.70 0.16 o -4 -1 2 85.57 77.49 1.21 o -3 -1 2 169.72 200.10 6.32 o -2 -1 2 102.60 115.76 2.78 o -1 -1 2 953.11 1023.81 28.91 o 0 -1 2 138.84 136.76 7.18 o 1 -1 2 9033.99 6791.35 235.93 o 2 -1 2 3.24 4.29 0.40 o 3 -1 2 0.05 -0.05 0.05 o 4 -1 2 268.61 267.15 4.29 o 5 -1 2 6.84 6.75 0.26 o 6 -1 2 18.22 19.27 0.50 o 7 -1 2 6.51 6.42 0.37 o -6 0 2 36.63 32.18 0.67 o -5 0 2 5.61 4.88 0.13 o -4 0 2 73.93 66.74 0.92 o -3 0 2 662.69 749.65 18.96 o -2 0 2 2422.58 2813.69 67.27 o -1 0 2 1054.06 1059.65 78.01 o 0 0 2 654.55 639.95 33.14 o 1 0 2 195.04 175.67 6.05 o 2 0 2 3.83 3.91 0.28 o 3 0 2 155.21 145.57 4.64 o 4 0 2 6.09 5.08 0.18 o 5 0 2 243.31 232.36 3.84 o 6 0 2 11.95 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