data_2240451 _cell_angle_alpha 90.000 _cell_angle_beta 108.713 _cell_angle_gamma 90.000 _cell_length_a 11.6814 _cell_length_b 5.6106 _cell_length_c 16.5299 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file su5085Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' I P 21/N R 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 2265.00 2246.40 10.55 o 4 0 0 442.92 538.16 3.09 o 6 0 0 226.04 255.13 2.47 o 8 0 0 13.04 16.66 0.76 o 10 0 0 145.33 154.62 5.10 o 12 0 0 0.61 -0.93 1.15 o 1 1 0 45.43 49.96 0.66 o 2 1 0 535.35 471.28 2.02 o 3 1 0 43.82 43.57 0.55 o 4 1 0 196.48 209.51 1.18 o 5 1 0 2519.35 2641.52 10.35 o 6 1 0 698.89 776.85 3.85 o 7 1 0 5.68 7.10 0.41 o 8 1 0 77.86 74.19 1.02 o 9 1 0 710.78 685.21 4.17 o 10 1 0 44.33 50.23 2.76 o 11 1 0 123.00 126.61 2.95 o 12 1 0 16.45 13.60 1.43 o 13 1 0 17.36 20.17 1.68 o 0 2 0 316.64 310.80 2.66 o 1 2 0 422.48 414.95 2.18 o 2 2 0 88.91 90.44 0.88 o 3 2 0 1063.69 1091.68 4.98 o 4 2 0 849.61 899.01 4.35 o 5 2 0 449.44 431.52 2.58 o 6 2 0 120.30 140.59 1.36 o 7 2 0 94.15 97.41 1.20 o 8 2 0 187.46 186.14 1.78 o 9 2 0 0.10 0.90 0.75 o 10 2 0 238.53 247.22 4.59 o 11 2 0 49.94 48.01 2.25 o 12 2 0 5.87 1.81 1.15 o 1 3 0 142.55 133.39 1.59 o 2 3 0 123.24 116.32 1.41 o 3 3 0 234.04 234.36 2.10 o 4 3 0 0.56 -0.39 0.39 o 5 3 0 84.12 79.99 1.31 o 6 3 0 15.54 14.90 0.75 o 7 3 0 46.27 47.67 1.16 o 8 3 0 163.78 165.52 2.30 o 9 3 0 107.38 102.81 2.39 o 10 3 0 1.86 2.15 1.12 o 11 3 0 10.65 10.48 1.49 o 0 4 0 92.86 98.53 2.46 o 1 4 0 86.93 88.49 1.71 o 2 4 0 197.61 216.74 2.60 o 3 4 0 49.04 55.20 1.39 o 4 4 0 5.29 7.34 0.82 o 5 4 0 19.85 20.41 1.24 o 6 4 0 20.74 21.64 1.15 o 7 4 0 6.05 5.93 1.07 o 8 4 0 89.11 86.36 2.44 o 9 4 0 2.23 1.05 1.00 o 10 4 0 15.43 13.07 1.96 o 1 5 0 57.54 58.17 1.96 o 2 5 0 0.24 -0.88 0.88 o 3 5 0 17.76 18.19 1.95 o 4 5 0 111.38 113.29 2.48 o 5 5 0 13.12 18.42 1.25 o 6 5 0 143.19 141.70 2.98 o 7 5 0 6.59 6.85 1.34 o 8 5 0 17.39 17.97 1.63 o 0 6 0 69.48 92.90 3.50 o 1 6 0 340.96 358.63 5.10 o 2 6 0 71.05 77.63 2.40 o 3 6 0 19.41 25.54 1.72 o 4 6 0 6.39 3.47 1.24 o 5 6 0 24.00 23.36 2.15 o -13 0 1 6.68 7.71 1.73 o -11 0 1 1.59 -0.82 1.13 o -9 0 1 64.89 56.25 1.17 o -7 0 1 18.81 29.43 0.85 o -5 0 1 250.84 238.08 1.80 o -3 0 1 110.99 98.71 0.87 o 1 0 1 7535.07 7224.67 125.80 o 3 0 1 88.95 99.82 1.16 o 5 0 1 269.07 254.08 2.01 o 7 0 1 120.28 119.50 1.55 o 9 0 1 333.10 295.74 3.87 o 11 0 1 0.11 1.52 1.27 o -13 1 1 4.74 4.65 1.23 o -12 1 1 10.60 10.65 1.25 o -11 1 1 87.45 90.11 2.46 o -10 1 1 425.80 404.39 5.86 o -9 1 1 237.51 227.93 1.92 o -8 1 1 2.17 0.83 0.27 o -7 1 1 60.84 57.59 0.85 o -6 1 1 114.99 118.14 1.01 o -5 1 1 102.94 116.30 0.91 o -4 1 1 323.47 342.11 1.66 o -3 1 1 233.75 219.13 1.20 o -2 1 1 232.96 222.64 1.15 o -1 1 1 726.42 703.95 2.95 o 0 1 1 230.82 213.58 1.13 o 1 1 1 1556.95 1553.60 5.71 o 2 1 1 1675.93 1586.57 5.75 o 3 1 1 23.65 24.71 0.51 o 4 1 1 1.62 1.94 0.22 o 5 1 1 7.02 8.64 0.39 o 6 1 1 220.47 251.17 1.85 o 7 1 1 162.52 153.04 1.46 o 8 1 1 28.62 31.40 0.86 o 9 1 1 56.91 59.30 1.40 o 10 1 1 161.78 167.48 3.39 o 11 1 1 48.78 58.60 2.89 o 12 1 1 49.51 52.37 3.53 o -12 2 1 0.01 -0.07 1.08 o -11 2 1 2.77 2.55 1.04 o -10 2 1 74.54 66.07 2.28 o -9 2 1 14.18 13.84 1.01 o -8 2 1 3.09 4.08 0.44 o -7 2 1 104.53 96.42 1.14 o -6 2 1 21.86 17.24 0.58 o -5 2 1 3.67 4.04 0.42 o -4 2 1 102.95 86.42 1.06 o -3 2 1 28.90 27.07 0.68 o -2 2 1 731.53 763.10 3.50 o -1 2 1 240.34 259.93 1.63 o 0 2 1 844.99 859.59 3.94 o 1 2 1 86.15 89.58 0.87 o 2 2 1 245.45 241.01 1.52 o 3 2 1 1529.72 1538.11 6.80 o 4 2 1 522.27 532.73 2.93 o 5 2 1 336.71 349.53 2.29 o 6 2 1 341.99 351.27 2.41 o 7 2 1 0.23 1.19 0.44 o 8 2 1 247.68 231.44 2.43 o 9 2 1 18.53 18.07 1.25 o 10 2 1 43.23 43.62 2.78 o 11 2 1 9.60 10.09 1.43 o 12 2 1 0.65 -0.65 1.14 o -11 3 1 37.46 35.65 2.30 o -10 3 1 2.29 0.84 1.07 o -9 3 1 19.20 19.58 1.25 o -8 3 1 281.85 280.50 3.13 o -7 3 1 135.57 137.96 1.70 o -6 3 1 172.26 169.08 1.87 o -5 3 1 2.06 1.23 0.45 o -4 3 1 61.74 67.15 1.14 o -3 3 1 471.11 440.67 3.05 o -2 3 1 13.19 15.11 0.66 o -1 3 1 614.54 656.61 4.18 o 0 3 1 980.57 1025.61 8.21 o 1 3 1 236.99 248.61 2.32 o 2 3 1 1239.64 1261.46 6.65 o 3 3 1 0.01 0.46 0.41 o 4 3 1 62.34 53.86 1.15 o 5 3 1 275.48 273.60 2.45 o 6 3 1 204.89 208.98 2.17 o 7 3 1 66.79 68.77 1.48 o 8 3 1 485.62 471.21 4.24 o 9 3 1 0.04 -0.25 0.94 o 10 3 1 5.12 2.22 1.21 o 11 3 1 0.79 -1.46 1.46 o -10 4 1 2.99 0.01 1.70 o -9 4 1 0.11 1.52 1.10 o -8 4 1 210.24 213.79 3.32 o -7 4 1 36.36 36.69 1.78 o -6 4 1 402.05 404.82 3.91 o -5 4 1 66.52 67.67 1.64 o -4 4 1 0.88 0.72 0.54 o -3 4 1 4.18 4.05 0.69 o -2 4 1 32.72 34.23 1.24 o -1 4 1 7.27 8.22 0.74 o 0 4 1 126.59 119.80 1.96 o 1 4 1 48.14 53.50 1.35 o 2 4 1 0.20 1.20 0.67 o 3 4 1 268.18 261.97 3.08 o 4 4 1 60.61 59.91 1.61 o 5 4 1 4.62 4.50 0.77 o 6 4 1 3.10 3.08 0.83 o 7 4 1 228.24 218.07 2.93 o 8 4 1 13.64 18.37 1.54 o 9 4 1 5.71 5.51 1.18 o 10 4 1 0.37 -0.72 1.30 o -8 5 1 4.45 2.50 1.16 o -7 5 1 103.37 103.82 2.76 o -6 5 1 0.01 0.99 1.05 o -5 5 1 44.08 43.72 1.77 o -4 5 1 41.07 44.61 1.79 o -3 5 1 41.86 40.07 1.70 o -2 5 1 340.27 341.39 4.01 o -1 5 1 180.32 168.81 2.98 o 0 5 1 41.55 41.49 1.71 o 1 5 1 64.86 65.40 1.95 o 2 5 1 10.32 9.71 1.22 o 3 5 1 206.49 208.22 3.22 o 4 5 1 71.98 80.08 2.22 o 5 5 1 238.64 250.00 3.29 o 6 5 1 17.80 18.27 1.85 o 7 5 1 73.11 80.30 2.55 o 8 5 1 4.10 4.03 1.29 o -5 6 1 1.52 -0.28 1.35 o -4 6 1 30.54 34.23 2.28 o -3 6 1 34.20 37.99 1.94 o -2 6 1 63.01 63.30 2.35 o -1 6 1 27.97 34.35 1.79 o 0 6 1 148.07 159.29 3.14 o 1 6 1 11.79 15.31 1.49 o 2 6 1 156.74 162.73 3.19 o 3 6 1 57.66 61.20 2.30 o 4 6 1 11.47 10.06 1.40 o 5 6 1 0.00 -0.59 1.41 o -12 0 2 0.86 -1.12 1.12 o -10 0 2 4.06 5.72 0.96 o -8 0 2 9.62 10.79 0.55 o -6 0 2 549.25 570.77 5.22 o -4 0 2 324.36 315.32 1.96 o -2 0 2 3315.90 3175.97 22.11 o 0 0 2 864.63 837.37 21.85 o 2 0 2 6482.70 6325.95 30.00 o 4 0 2 1279.65 1356.06 8.29 o 6 0 2 1641.01 1715.58 11.71 o 8 0 2 218.36 200.24 2.56 o 10 0 2 423.01 387.56 6.89 o 12 0 2 4.47 11.95 2.00 o -13 1 2 9.54 11.60 1.32 o -12 1 2 3.71 2.20 0.94 o -11 1 2 8.30 6.79 1.05 o -10 1 2 155.98 161.89 2.75 o -9 1 2 14.75 16.87 0.64 o -8 1 2 232.00 241.99 1.77 o -7 1 2 100.06 91.68 0.89 o -6 1 2 460.52 501.30 2.49 o -5 1 2 46.16 40.07 0.47 o -4 1 2 271.85 274.99 1.40 o -3 1 2 3598.41 3558.65 14.50 o -2 1 2 411.48 388.90 1.90 o -1 1 2 810.44 775.96 3.56 o 0 1 2 8238.45 8428.88 34.31 o 1 1 2 227.23 212.46 1.14 o 2 1 2 1109.74 1008.43 3.91 o 3 1 2 133.30 133.44 0.93 o 4 1 2 9.88 14.07 0.50 o 5 1 2 17.16 18.42 0.52 o 6 1 2 239.48 255.18 1.97 o 7 1 2 247.92 238.37 1.98 o 8 1 2 44.39 44.61 1.01 o 9 1 2 12.31 15.19 0.94 o 10 1 2 56.62 58.54 2.36 o 11 1 2 41.30 44.71 2.37 o 12 1 2 0.57 -0.55 1.16 o -12 2 2 17.69 20.73 1.73 o -11 2 2 3.23 2.06 0.92 o -10 2 2 36.08 32.63 1.66 o -9 2 2 1068.74 1028.95 7.51 o -8 2 2 283.43 285.53 2.22 o -7 2 2 5.04 5.72 0.46 o -6 2 2 76.46 89.20 1.24 o -5 2 2 533.83 537.27 3.00 o -4 2 2 607.89 646.79 3.25 o -3 2 2 1080.31 1049.02 4.63 o -2 2 2 880.80 919.09 4.09 o -1 2 2 46.09 54.32 0.67 o 0 2 2 1726.20 1715.31 6.92 o 1 2 2 13.11 11.73 0.42 o 2 2 2 8.54 17.40 0.48 o 3 2 2 7.48 7.73 0.44 o 4 2 2 0.89 2.23 0.39 o 5 2 2 42.37 46.09 1.09 o 6 2 2 15.90 11.58 0.69 o 7 2 2 357.59 377.78 3.11 o 8 2 2 39.94 39.98 1.26 o 9 2 2 142.65 145.23 2.92 o 10 2 2 26.56 27.00 1.88 o 11 2 2 27.84 23.69 1.86 o 12 2 2 31.85 37.38 2.32 o -12 3 2 1.88 1.18 1.17 o -11 3 2 12.68 13.84 1.42 o -10 3 2 37.94 38.24 2.19 o -9 3 2 0.41 2.64 0.88 o -8 3 2 32.22 34.63 1.76 o -7 3 2 105.37 95.40 1.42 o -6 3 2 11.96 14.19 0.71 o -5 3 2 83.55 77.12 1.18 o -4 3 2 532.62 540.74 3.50 o -3 3 2 219.59 223.88 2.01 o -2 3 2 396.34 413.67 3.09 o -1 3 2 20.51 24.39 0.77 o 0 3 2 35.96 39.70 0.97 o 1 3 2 28.71 43.38 1.12 o 2 3 2 748.96 770.21 5.22 o 3 3 2 284.19 304.56 2.69 o 4 3 2 545.17 545.23 4.08 o 5 3 2 73.13 66.96 1.37 o 6 3 2 3.53 3.07 0.68 o 7 3 2 33.54 32.55 1.31 o 8 3 2 152.52 149.65 2.40 o 9 3 2 0.34 -0.10 0.96 o 10 3 2 0.22 -1.11 1.11 o 11 3 2 5.09 3.80 1.42 o -10 4 2 0.04 -1.04 1.04 o -9 4 2 0.09 0.68 1.24 o -8 4 2 90.31 94.27 2.45 o -7 4 2 37.72 40.34 1.75 o -6 4 2 168.07 163.29 2.39 o -5 4 2 191.16 199.95 2.30 o -4 4 2 32.75 32.54 1.13 o -3 4 2 17.48 15.91 0.91 o -2 4 2 1.17 -0.34 0.72 o -1 4 2 96.09 94.36 1.79 o 0 4 2 53.83 62.00 1.46 o 1 4 2 1.47 0.78 0.65 o 2 4 2 82.86 86.03 1.85 o 3 4 2 165.36 166.95 2.33 o 4 4 2 44.15 45.14 1.43 o 5 4 2 2.97 2.74 0.78 o 6 4 2 88.33 88.00 1.99 o 7 4 2 0.11 0.90 0.88 o 8 4 2 129.45 124.26 2.88 o 9 4 2 30.07 30.42 1.84 o -9 5 2 12.62 11.78 1.76 o -8 5 2 11.48 12.19 1.53 o -7 5 2 30.24 30.13 2.18 o -6 5 2 91.34 87.11 2.75 o -5 5 2 0.50 -0.66 0.87 o -4 5 2 1.91 -0.87 0.87 o -3 5 2 23.81 20.58 1.38 o -2 5 2 4.27 7.00 1.14 o -1 5 2 20.04 21.64 1.38 o 0 5 2 113.25 123.73 2.48 o 1 5 2 18.56 19.07 1.47 o 2 5 2 12.20 13.24 1.26 o 3 5 2 173.13 176.73 2.80 o 4 5 2 350.84 360.38 3.96 o 5 5 2 89.36 99.00 2.22 o 6 5 2 9.49 10.65 1.36 o 7 5 2 0.25 -0.02 1.06 o 8 5 2 6.96 7.51 1.37 o -6 6 2 23.36 20.30 1.91 o -5 6 2 14.30 17.72 1.83 o -4 6 2 38.36 42.50 2.46 o -3 6 2 11.56 14.03 1.33 o -2 6 2 21.19 22.82 1.52 o -1 6 2 18.61 17.22 1.51 o 0 6 2 4.93 4.36 1.20 o 1 6 2 0.25 -0.50 1.07 o 2 6 2 5.82 7.16 1.31 o 3 6 2 14.25 13.68 1.52 o 4 6 2 25.09 27.37 1.81 o 5 6 2 4.48 3.09 1.57 o -13 0 3 2.72 1.94 1.08 o -11 0 3 13.40 17.09 1.51 o -9 0 3 116.19 120.59 1.80 o -7 0 3 415.42 467.99 3.09 o -5 0 3 250.58 268.70 1.84 o -3 0 3 11229.90 10686.85 102.52 o -1 0 3 2836.73 2865.17 16.33 o 1 0 3 1344.78 1362.39 6.71 o 3 0 3 2389.03 2530.10 12.25 o 5 0 3 364.48 447.64 4.17 o 7 0 3 111.63 107.34 2.65 o 9 0 3 237.92 232.98 5.20 o 11 0 3 7.09 4.62 2.94 o -13 1 3 4.13 2.52 0.94 o -12 1 3 37.85 40.69 2.25 o -11 1 3 130.93 125.25 2.92 o -10 1 3 217.62 205.73 2.93 o -9 1 3 39.53 36.52 0.92 o -8 1 3 79.62 92.59 0.98 o -7 1 3 316.17 362.70 2.04 o -6 1 3 97.24 105.27 0.83 o -5 1 3 8.48 11.13 0.56 o -4 1 3 987.22 970.21 3.74 o -3 1 3 338.14 314.60 2.24 o -2 1 3 5445.43 5480.92 32.87 o -1 1 3 4847.15 4854.84 17.44 o 0 1 3 896.39 886.10 3.44 o 1 1 3 335.85 324.63 1.62 o 2 1 3 126.22 129.75 0.93 o 3 1 3 38.44 33.27 0.52 o 4 1 3 0.16 0.09 0.29 o 5 1 3 110.65 114.59 1.25 o 6 1 3 90.98 87.60 1.18 o 7 1 3 220.32 220.73 2.13 o 8 1 3 130.84 125.50 1.69 o 9 1 3 0.56 -0.40 0.68 o 10 1 3 13.42 13.05 1.53 o 11 1 3 0.27 -1.06 1.06 o 12 1 3 11.80 12.00 1.71 o -13 2 3 45.58 47.09 4.82 o -12 2 3 1.11 0.63 0.83 o -11 2 3 61.50 67.32 2.08 o -10 2 3 3.74 5.86 1.31 o -9 2 3 57.94 58.30 1.53 o -8 2 3 167.75 156.48 1.50 o -7 2 3 184.90 183.03 1.60 o -6 2 3 100.24 101.99 1.05 o -5 2 3 44.01 44.43 0.73 o -4 2 3 313.91 326.99 2.00 o -3 2 3 500.75 563.39 3.05 o -2 2 3 45.30 52.47 0.75 o -1 2 3 318.30 318.87 1.87 o 0 2 3 402.06 389.23 2.12 o 1 2 3 61.20 60.64 0.74 o 2 2 3 2601.77 2737.67 10.82 o 3 2 3 74.97 82.26 1.13 o 4 2 3 360.36 373.54 2.68 o 5 2 3 355.01 368.08 2.78 o 6 2 3 34.83 27.52 0.91 o 7 2 3 184.43 168.04 1.93 o 8 2 3 122.85 118.22 2.05 o 9 2 3 98.91 86.56 2.26 o 10 2 3 7.12 10.62 1.62 o 11 2 3 29.20 36.63 2.29 o -12 3 3 18.60 16.18 1.53 o -11 3 3 54.91 62.18 4.71 o -10 3 3 52.66 51.55 2.12 o -9 3 3 164.43 168.09 2.72 o -8 3 3 32.61 29.69 1.41 o -7 3 3 5.91 6.10 0.59 o -6 3 3 224.82 217.33 2.02 o -5 3 3 25.84 28.79 0.86 o -4 3 3 640.71 662.35 4.14 o -3 3 3 197.74 212.75 2.04 o -2 3 3 15.01 16.52 0.78 o -1 3 3 368.81 365.13 2.99 o 0 3 3 216.03 211.60 2.14 o 1 3 3 49.25 32.97 0.96 o 2 3 3 70.44 78.30 1.42 o 3 3 3 20.85 17.41 0.85 o 4 3 3 0.15 -0.50 0.50 o 5 3 3 0.92 -0.13 0.57 o 6 3 3 313.83 298.90 3.15 o 7 3 3 94.15 90.25 1.92 o 8 3 3 271.61 272.42 3.29 o 9 3 3 19.23 17.41 1.44 o 10 3 3 0.00 0.61 1.28 o -11 4 3 0.28 0.19 1.19 o -10 4 3 6.30 5.24 1.82 o -9 4 3 91.47 99.29 3.02 o -8 4 3 113.82 113.33 3.55 o -7 4 3 31.98 36.67 2.34 o -6 4 3 640.65 620.43 4.98 o -5 4 3 0.25 -0.54 0.54 o -4 4 3 44.87 45.57 1.23 o -3 4 3 20.16 22.48 0.97 o -2 4 3 406.34 412.34 3.63 o -1 4 3 446.44 466.43 3.96 o 0 4 3 116.75 106.58 1.63 o 1 4 3 206.18 204.44 2.53 o 2 4 3 1.19 1.61 0.57 o 3 4 3 47.61 50.39 1.42 o 4 4 3 46.99 51.97 1.57 o 5 4 3 310.26 286.67 3.35 o 6 4 3 4.67 2.05 0.85 o 7 4 3 100.53 97.82 2.20 o 8 4 3 31.88 29.83 1.79 o 9 4 3 5.39 3.04 1.21 o -9 5 3 26.62 29.65 2.53 o -8 5 3 25.81 26.71 1.91 o -7 5 3 3.85 5.05 1.29 o -6 5 3 41.63 38.23 2.08 o -5 5 3 1.03 -0.08 0.88 o -4 5 3 17.21 17.98 1.33 o -3 5 3 13.30 13.52 1.20 o -2 5 3 2.61 1.98 0.96 o -1 5 3 294.52 290.89 3.69 o 0 5 3 2.53 0.60 0.92 o 1 5 3 86.39 80.06 1.92 o 2 5 3 3.54 5.12 0.89 o 3 5 3 185.12 194.99 3.13 o 4 5 3 138.46 143.61 2.59 o 5 5 3 39.34 44.79 1.77 o 6 5 3 0.02 -0.94 1.00 o 7 5 3 2.10 0.08 1.40 o -6 6 3 33.03 42.30 3.94 o -5 6 3 154.39 168.32 4.43 o -4 6 3 54.42 57.49 3.59 o -3 6 3 23.04 25.20 1.58 o -2 6 3 0.07 -1.07 1.07 o -1 6 3 62.33 66.04 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