data_2239878 _cell_angle_alpha 90.000 _cell_angle_beta 98.688 _cell_angle_gamma 90.000 _cell_length_a 11.4322 _cell_length_b 7.6567 _cell_length_c 10.1147 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8903 _[local]_cod_data_source_file su2752Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 111 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.63 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 0 0 221.09 0.00 0.03 o 3 0 0 8.55 5.57 0.62 o 4 0 0 1222.39 1241.17 58.02 o 5 0 0 95.10 95.54 5.83 o 7 0 0 223.21 213.15 5.15 o 8 0 0 242.97 253.32 6.11 o 9 0 0 43.76 47.10 2.63 o 10 0 0 1042.97 1157.40 33.36 o 11 0 0 704.45 724.78 20.96 o 12 0 0 918.59 964.11 27.77 o 1 1 0 61.71 60.55 1.42 o 2 1 0 5.99 3.62 0.14 o 3 1 0 249.68 254.69 5.94 o 4 1 0 76.41 87.95 2.11 o 5 1 0 156.65 146.49 3.49 o 6 1 0 201.60 172.32 5.07 o 7 1 0 45.93 42.72 0.74 o 8 1 0 44.22 42.92 0.90 o 9 1 0 0.36 0.34 0.12 o 10 1 0 17.66 22.28 0.55 o 11 1 0 37.09 38.38 0.93 o 12 1 0 2.84 3.63 0.24 o 3 2 0 128.79 142.07 2.98 o 4 2 0 174.23 193.22 4.06 o 5 2 0 77.65 65.44 2.71 o 6 2 0 374.23 375.82 6.93 o 7 2 0 15.54 15.06 0.39 o 8 2 0 189.34 189.22 3.57 o 9 2 0 28.34 27.30 0.63 o 10 2 0 577.84 596.59 11.94 o 11 2 0 95.16 93.78 2.28 o 12 2 0 159.03 167.58 4.96 o 2 3 0 10.61 8.94 0.28 o 3 3 0 1.62 1.67 0.45 o 4 3 0 159.97 129.09 6.21 o 5 3 0 19.97 20.05 0.65 o 6 3 0 437.24 403.95 15.45 o 7 3 0 31.80 32.41 1.02 o 8 3 0 85.63 90.16 2.01 o 9 3 0 3.70 4.89 0.31 o 10 3 0 29.34 34.86 0.88 o 11 3 0 29.06 28.70 1.08 o 0 4 0 56.79 43.04 2.15 o 1 4 0 103.39 92.01 4.39 o 2 4 0 2328.40 2025.78 76.89 o 3 4 0 384.59 359.30 10.62 o 4 4 0 1344.50 1327.76 38.97 o 5 4 0 23.66 25.62 0.96 o 6 4 0 24.65 26.28 0.94 o 7 4 0 12.32 12.98 0.50 o 8 4 0 525.33 535.27 20.25 o 9 4 0 0.49 0.79 0.28 o 10 4 0 5.19 5.45 0.32 o 11 4 0 6.08 5.83 0.31 o 1 5 0 7.04 8.01 0.34 o 2 5 0 37.89 35.52 1.15 o 3 5 0 22.43 30.59 1.39 o 4 5 0 92.80 104.75 3.21 o 5 5 0 4.71 6.33 0.37 o 6 5 0 29.22 34.30 1.19 o 7 5 0 4.60 4.72 0.40 o 8 5 0 2.28 2.48 0.30 o 9 5 0 1.08 0.73 0.19 o 10 5 0 0.01 0.29 0.14 o 0 6 0 3.02 2.86 0.34 o 1 6 0 39.95 48.52 1.55 o 2 6 0 1.95 0.83 0.16 o 3 6 0 104.71 112.80 3.46 o 4 6 0 576.78 532.70 15.75 o 5 6 0 312.23 270.28 12.29 o 6 6 0 1302.03 1260.65 37.06 o 7 6 0 0.08 0.19 0.45 o 8 6 0 39.39 42.85 1.43 o 9 6 0 3.44 2.74 0.26 o 1 7 0 0.14 0.60 0.17 o 2 7 0 16.78 18.70 0.73 o 3 7 0 0.20 1.84 0.37 o 4 7 0 114.94 120.41 3.70 o 5 7 0 0.22 0.55 0.18 o 6 7 0 0.52 0.41 0.17 o 7 7 0 3.64 2.76 0.27 o 0 8 0 20.45 20.05 1.11 o 1 8 0 1.89 2.35 0.31 o 2 8 0 0.01 0.21 0.17 o 3 8 0 0.40 0.20 0.24 o 4 8 0 275.18 238.71 7.13 o -12 1 1 15.88 18.26 0.58 o -11 1 1 497.84 490.49 9.82 o -10 1 1 41.38 44.58 0.94 o -9 1 1 446.87 459.97 7.77 o -8 1 1 268.35 266.23 4.54 o -7 1 1 15.77 17.98 0.43 o -5 1 1 134.98 132.76 3.63 o -4 1 1 16.36 17.09 0.46 o -3 1 1 0.28 0.00 0.14 o -2 1 1 38.12 31.20 0.93 o 2 1 1 57.44 75.64 1.60 o 3 1 1 166.77 171.78 3.62 o 4 1 1 184.16 177.37 3.73 o 5 1 1 88.64 94.42 2.27 o 6 1 1 111.80 102.07 1.77 o 7 1 1 19.68 20.43 0.41 o 8 1 1 394.18 396.77 6.69 o 9 1 1 6.88 8.68 0.33 o 10 1 1 380.26 380.04 11.23 o 11 1 1 174.29 200.23 4.19 o 12 1 1 147.46 133.28 2.80 o -12 2 1 155.84 146.88 6.29 o -11 2 1 26.23 25.69 0.79 o -10 2 1 665.69 700.01 12.85 o -9 2 1 57.29 60.11 1.15 o -8 2 1 71.03 84.24 1.49 o -7 2 1 323.65 328.59 5.96 o -6 2 1 134.84 142.04 2.99 o -5 2 1 874.34 729.22 23.94 o -4 2 1 70.12 79.93 2.00 o -3 2 1 35.10 43.71 1.06 o -1 2 1 123.72 140.86 3.52 o 0 2 1 15.59 14.95 0.44 o 3 2 1 440.99 462.39 9.59 o 4 2 1 111.72 117.07 2.48 o 5 2 1 96.57 91.92 5.33 o 6 2 1 20.95 19.08 0.66 o 7 2 1 199.44 198.59 3.39 o 8 2 1 224.56 257.50 4.39 o 9 2 1 469.11 469.27 8.67 o 10 2 1 179.91 190.46 4.77 o 11 2 1 10.12 11.18 0.44 o 12 2 1 22.27 23.13 0.68 o -12 3 1 0.45 0.15 0.14 o -11 3 1 70.51 68.71 3.41 o -10 3 1 0.54 0.57 0.22 o -9 3 1 184.53 195.75 5.93 o -8 3 1 15.75 16.33 0.71 o -7 3 1 182.80 180.17 5.44 o -6 3 1 188.40 170.91 5.15 o -4 3 1 3.10 5.50 0.30 o -3 3 1 763.54 620.02 20.33 o -2 3 1 3.16 5.52 0.32 o -1 3 1 434.55 399.18 9.27 o 0 3 1 56.47 54.96 1.59 o 1 3 1 0.88 3.20 0.29 o 2 3 1 0.17 0.48 0.17 o 3 3 1 933.99 795.25 36.80 o 5 3 1 7.17 8.87 0.41 o 6 3 1 37.63 35.08 0.85 o 7 3 1 10.99 11.83 0.39 o 8 3 1 132.06 140.80 3.05 o 9 3 1 170.08 176.10 3.77 o 10 3 1 102.01 100.62 2.29 o 11 3 1 0.14 0.07 0.13 o -11 4 1 37.70 31.63 1.07 o -10 4 1 21.16 23.79 0.96 o -9 4 1 3.57 4.14 0.38 o -8 4 1 492.00 365.12 20.58 o -7 4 1 0.16 0.51 0.17 o -6 4 1 15.41 13.95 0.59 o -5 4 1 11.85 11.88 0.77 o -4 4 1 2876.64 2821.34 82.67 o -3 4 1 719.62 649.68 30.20 o -2 4 1 1417.56 1291.85 53.56 o -1 4 1 26.33 23.32 0.88 o 0 4 1 135.39 110.48 4.03 o 1 4 1 105.97 93.65 4.03 o 2 4 1 620.75 578.03 24.07 o 3 4 1 519.49 450.96 16.37 o 4 4 1 1256.22 1153.53 33.30 o 5 4 1 14.55 13.57 0.40 o 6 4 1 15.45 16.73 0.91 o 7 4 1 179.74 172.89 3.71 o 8 4 1 786.29 812.20 16.79 o 9 4 1 14.37 12.82 0.51 o 10 4 1 27.75 28.33 0.84 o 11 4 1 0.18 0.20 0.16 o -10 5 1 0.10 0.48 0.16 o -9 5 1 26.01 25.45 0.94 o -8 5 1 2.11 4.14 0.43 o -7 5 1 163.74 146.27 4.48 o -6 5 1 173.70 164.24 4.98 o -5 5 1 160.87 155.07 4.69 o -4 5 1 5.95 8.93 0.54 o -3 5 1 252.17 247.09 7.35 o -2 5 1 58.52 59.65 1.85 o -1 5 1 16.09 12.45 0.65 o 0 5 1 9.53 10.71 0.41 o 1 5 1 1.94 2.65 0.40 o 2 5 1 25.67 26.82 0.90 o 3 5 1 299.90 301.77 10.77 o 4 5 1 257.20 250.62 7.48 o 5 5 1 67.54 74.47 2.81 o 6 5 1 171.67 168.31 4.15 o 7 5 1 164.19 176.97 5.37 o 8 5 1 2.36 1.81 0.23 o 9 5 1 14.39 14.80 0.53 o 10 5 1 0.04 0.31 0.14 o -9 6 1 24.68 19.75 0.73 o -8 6 1 41.51 38.81 1.32 o -7 6 1 103.22 98.26 3.06 o -6 6 1 13.04 10.73 0.54 o -5 6 1 91.54 72.91 5.32 o -4 6 1 455.38 425.26 12.59 o -3 6 1 13.24 12.99 0.67 o -2 6 1 61.17 65.02 2.04 o -1 6 1 13.17 11.51 0.68 o 0 6 1 5.96 4.71 0.30 o 1 6 1 64.00 62.90 1.97 o 2 6 1 81.77 81.55 2.53 o 3 6 1 73.66 69.24 2.19 o 5 6 1 97.00 96.13 2.99 o 6 6 1 23.54 25.01 0.93 o 7 6 1 22.59 21.68 0.83 o 8 6 1 36.83 35.08 1.21 o -7 7 1 95.00 81.87 2.55 o -6 7 1 0.01 0.00 0.31 o -5 7 1 186.83 174.47 5.26 o -4 7 1 24.79 25.71 0.94 o -2 7 1 1.22 1.26 0.21 o 0 7 1 26.29 27.83 1.52 o 1 7 1 9.22 9.77 0.47 o 2 7 1 5.25 6.98 0.41 o 3 7 1 35.03 34.42 1.40 o 4 7 1 56.45 53.91 1.75 o 5 7 1 245.86 244.65 7.32 o 6 7 1 42.31 34.39 1.18 o 7 7 1 55.29 51.99 1.66 o -4 8 1 6.10 6.91 0.65 o -3 8 1 3.01 2.98 0.31 o -2 8 1 0.01 1.36 0.31 o -1 8 1 20.61 20.23 0.78 o 0 8 1 13.43 11.33 0.54 o 1 8 1 0.25 0.47 0.19 o 2 8 1 0.02 0.00 0.15 o 3 8 1 1.16 1.01 0.19 o 4 8 1 22.96 24.15 0.86 o -12 0 2 117.13 111.28 4.65 o -11 0 2 230.87 223.60 5.42 o -10 0 2 43.20 46.64 1.27 o -9 0 2 82.20 92.45 2.33 o -8 0 2 897.20 997.90 23.95 o -7 0 2 1740.26 1698.23 62.66 o -5 0 2 2189.80 2045.22 94.53 o -4 0 2 382.81 433.15 14.22 o -2 0 2 198.72 240.76 7.90 o 2 0 2 581.64 704.04 32.55 o 3 0 2 893.29 1025.65 47.43 o 5 0 2 1793.08 1706.99 55.14 o 6 0 2 1758.73 1857.02 40.27 o 7 0 2 61.49 63.43 1.63 o 8 0 2 21.27 25.31 0.75 o 9 0 2 0.23 0.94 0.28 o 10 0 2 111.88 98.72 3.03 o 11 0 2 303.43 303.92 8.89 o 12 0 2 1.30 0.85 0.23 o -12 1 2 1.43 1.73 0.17 o -11 1 2 1.61 2.22 0.19 o -10 1 2 0.00 0.84 0.31 o -9 1 2 144.50 138.88 2.67 o -8 1 2 9.56 11.09 0.41 o -7 1 2 1.05 0.83 0.13 o -6 1 2 41.47 41.56 1.35 o -4 1 2 243.32 243.31 5.68 o -3 1 2 103.72 117.20 2.76 o -2 1 2 250.69 294.83 9.69 o 0 1 2 55.48 53.49 1.78 o 3 1 2 148.60 145.51 3.04 o 4 1 2 495.89 478.50 9.93 o 5 1 2 110.48 98.17 3.31 o 6 1 2 27.07 26.15 0.47 o 7 1 2 8.12 8.18 0.23 o 8 1 2 0.00 0.12 0.09 o 9 1 2 36.13 35.10 1.87 o 10 1 2 51.09 45.27 1.06 o 11 1 2 0.00 0.27 0.14 o 12 1 2 82.96 89.46 2.23 o -12 2 2 6.60 7.21 0.34 o -11 2 2 35.65 32.19 0.93 o -10 2 2 8.28 10.24 0.40 o -9 2 2 352.52 349.66 6.48 o -8 2 2 64.77 78.30 1.54 o -7 2 2 113.06 118.77 2.26 o -6 2 2 900.63 989.35 18.09 o -4 2 2 774.28 735.85 23.11 o -3 2 2 466.86 464.91 9.63 o -2 2 2 1230.34 1222.49 44.37 o -1 2 2 116.04 107.45 3.56 o 0 2 2 473.82 489.28 16.02 o 1 2 2 320.28 274.66 7.38 o 2 2 2 53.67 61.86 1.71 o 3 2 2 609.95 581.19 19.05 o 4 2 2 419.87 404.87 13.34 o 5 2 2 7.21 5.46 0.18 o 6 2 2 914.04 918.70 14.79 o 7 2 2 1.25 1.03 0.12 o 8 2 2 207.64 223.99 4.18 o 9 2 2 67.61 62.23 1.26 o 10 2 2 5.44 5.12 0.26 o 11 2 2 7.92 8.10 0.36 o -12 3 2 0.05 0.50 0.17 o -11 3 2 12.56 15.94 0.66 o -10 3 2 17.72 20.20 0.66 o -9 3 2 267.22 260.63 11.95 o -8 3 2 17.81 20.74 0.57 o -7 3 2 72.31 75.26 1.66 o -6 3 2 3.32 5.33 0.49 o -5 3 2 31.28 27.06 0.71 o -4 3 2 9.50 10.24 0.60 o -2 3 2 22.33 22.85 0.59 o -1 3 2 552.14 517.05 16.94 o 0 3 2 10.51 10.66 0.43 o 1 3 2 1638.64 1414.05 56.14 o 4 3 2 80.32 84.82 3.17 o 5 3 2 15.96 14.43 0.39 o 6 3 2 168.80 169.59 3.04 o 7 3 2 111.85 118.20 2.58 o 8 3 2 133.77 134.03 2.91 o 9 3 2 182.73 200.25 4.90 o 10 3 2 4.01 2.80 0.25 o 11 3 2 11.39 12.87 0.46 o -11 4 2 2.05 1.50 0.31 o -10 4 2 40.47 39.24 1.33 o -9 4 2 520.51 505.64 14.99 o -8 4 2 11.75 12.15 0.94 o -7 4 2 13.60 11.64 0.55 o -6 4 2 51.68 51.48 1.35 o -5 4 2 40.48 41.12 0.95 o -4 4 2 18.28 24.68 0.60 o -3 4 2 556.83 508.60 10.48 o -2 4 2 4.55 3.71 0.31 o -1 4 2 222.35 217.58 9.13 o 0 4 2 31.48 31.16 1.42 o 1 4 2 141.44 132.43 3.99 o 2 4 2 269.59 237.17 6.96 o 3 4 2 855.55 782.22 21.83 o 4 4 2 10.14 12.39 0.56 o 5 4 2 87.77 85.47 1.89 o 6 4 2 16.30 15.05 0.46 o 7 4 2 50.76 47.80 1.15 o 8 4 2 179.82 183.80 3.93 o 9 4 2 5.79 6.15 0.34 o 10 4 2 25.74 23.33 0.73 o -10 5 2 18.94 18.05 0.69 o -9 5 2 28.08 24.75 0.92 o -8 5 2 0.08 0.11 0.17 o -7 5 2 220.95 224.17 6.76 o -6 5 2 65.24 69.36 2.20 o -5 5 2 75.49 74.26 2.32 o -4 5 2 0.32 0.51 0.15 o -3 5 2 232.61 223.68 6.67 o -2 5 2 9.09 8.93 0.40 o -1 5 2 13.32 13.39 0.49 o 0 5 2 6.63 6.17 0.27 o 1 5 2 16.40 16.10 0.78 o 2 5 2 68.95 68.10 1.51 o 3 5 2 82.74 86.26 4.13 o 4 5 2 10.01 8.39 0.31 o 5 5 2 0.62 0.93 0.21 o 6 5 2 119.77 127.39 2.78 o 7 5 2 203.89 212.85 4.52 o 8 5 2 98.90 91.66 2.59 o 9 5 2 15.20 14.23 0.60 o -9 6 2 3.38 2.78 0.27 o -8 6 2 39.51 35.22 1.21 o -7 6 2 78.03 78.48 2.47 o -6 6 2 26.73 25.90 0.95 o -5 6 2 0.43 0.36 0.17 o -4 6 2 44.72 35.71 4.22 o -3 6 2 77.57 81.28 2.55 o -2 6 2 363.43 365.25 10.83 o -1 6 2 90.75 92.62 2.85 o 0 6 2 140.77 139.32 4.21 o 1 6 2 26.68 28.18 1.42 o 2 6 2 10.94 12.76 0.85 o 3 6 2 0.03 0.16 0.14 o 4 6 2 25.35 22.50 0.70 o 5 6 2 157.90 142.36 4.35 o 6 6 2 22.20 23.72 0.75 o 7 6 2 10.19 8.43 0.39 o 8 6 2 11.54 9.80 0.40 o -7 7 2 5.49 5.92 0.44 o -6 7 2 30.40 26.69 0.96 o -5 7 2 3.90 2.71 0.31 o -4 7 2 53.95 52.71 1.71 o -3 7 2 11.85 12.51 1.12 o -1 7 2 6.94 6.82 0.42 o 0 7 2 13.59 12.67 0.56 o 1 7 2 27.72 28.21 1.47 o 2 7 2 44.58 42.88 1.43 o 3 7 2 0.39 0.03 0.26 o 4 7 2 28.48 28.66 1.50 o 5 7 2 39.90 39.67 1.96 o 6 7 2 3.81 3.52 0.57 o -4 8 2 6.37 6.78 0.39 o -3 8 2 0.02 0.09 0.16 o -2 8 2 37.74 30.53 1.05 o -1 8 2 7.19 5.50 0.85 o 0 8 2 144.91 140.60 6.07 o 1 8 2 0.19 0.00 0.26 o 2 8 2 16.71 13.58 0.85 o 3 8 2 1.04 1.11 0.28 o -12 1 3 6.06 5.93 0.28 o -11 1 3 229.98 227.44 5.52 o -10 1 3 43.73 49.43 1.03 o -9 1 3 6.09 4.35 0.26 o -8 1 3 0.29 0.44 0.14 o -7 1 3 176.89 208.90 7.20 o -6 1 3 347.57 351.00 10.40 o -3 1 3 765.75 787.71 21.05 o -2 1 3 348.98 376.21 12.34 o -1 1 3 160.35 198.32 6.53 o 0 1 3 520.81 481.77 12.86 o 1 1 3 563.05 574.10 15.33 o 2 1 3 736.28 723.21 23.66 o 3 1 3 563.33 547.07 14.61 o 4 1 3 193.00 188.20 5.34 o 5 1 3 738.31 793.18 10.61 o 6 1 3 27.54 25.25 0.49 o 7 1 3 50.19 63.81 1.11 o 8 1 3 0.19 0.45 0.11 o 9 1 3 32.61 33.33 0.74 o 10 1 3 165.33 167.44 3.52 o 11 1 3 3.58 4.35 0.22 o -12 2 3 4.92 3.63 0.33 o -11 2 3 49.30 41.51 0.99 o -10 2 3 18.12 15.98 0.49 o -9 2 3 7.08 10.35 0.74 o -8 2 3 163.73 195.63 4.13 o -7 2 3 253.47 287.04 5.99 o -6 2 3 234.22 273.00 5.68 o -5 2 3 975.10 1027.56 29.57 o -3 2 3 126.89 96.40 3.59 o -2 2 3 1018.53 1024.26 58.44 o -1 2 3 440.72 445.46 14.60 o 0 2 3 1097.99 1007.53 32.93 o 1 2 3 932.63 870.49 23.23 o 2 2 3 8.88 9.13 0.51 o 3 2 3 180.88 191.45 6.28 o 4 2 3 943.76 992.30 18.20 o 5 2 3 98.88 95.72 1.74 o 6 2 3 359.94 334.17 5.40 o 7 2 3 0.13 1.50 0.20 o 8 2 3 23.54 18.22 0.73 o 9 2 3 16.13 15.83 0.63 o 10 2 3 7.99 7.03 0.30 o 11 2 3 0.61 1.02 0.24 o -11 3 3 0.07 0.55 0.19 o -10 3 3 12.12 11.39 0.45 o -9 3 3 2.16 1.62 0.18 o -8 3 3 301.31 307.59 6.43 o -7 3 3 36.79 48.87 1.13 o -6 3 3 35.45 34.80 0.83 o -5 3 3 202.68 218.76 4.56 o -4 3 3 19.71 22.04 0.86 o 0 3 3 989.60 806.14 37.37 o 3 3 3 436.31 439.81 9.60 o 4 3 3 3.51 7.16 0.54 o 5 3 3 4.28 7.96 0.37 o 6 3 3 142.81 142.00 2.85 o 7 3 3 32.57 37.06 1.20 o 8 3 3 101.88 101.75 2.24 o 9 3 3 14.88 17.41 1.29 o 10 3 3 1.84 0.94 0.16 o -11 4 3 53.94 43.19 2.58 o -10 4 3 0.01 0.29 0.14 o -9 4 3 0.87 0.40 0.16 o -8 4 3 58.94 53.83 1.25 o -7 4 3 123.31 122.20 2.64 o -6 4 3 21.27 23.10 0.60 o -5 4 3 35.15 37.83 1.39 o -4 4 3 219.48 231.98 5.74 o -3 4 3 15.46 16.74 1.09 o -2 4 3 176.97 174.12 4.21 o -1 4 3 64.31 68.21 1.71 o 0 4 3 234.16 221.88 5.33 o 1 4 3 81.24 84.35 1.89 o 2 4 3 3.37 3.31 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