data_2239620 _cell_angle_alpha 90.000 _cell_angle_beta 116.149 _cell_angle_gamma 90.000 _cell_length_a 7.0357 _cell_length_b 10.0277 _cell_length_c 8.3112 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bg2529Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' new in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.08 _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 2 0 0 5052.60 4836.99 56.64 o 3 0 0 366.49 350.30 4.56 o 4 0 0 300.91 307.86 4.92 o 5 0 0 171.59 176.08 4.14 o 6 0 0 3.89 3.01 0.86 o 7 0 0 13.28 16.01 2.43 o 8 0 0 18.94 22.97 2.75 o 1 1 0 408.73 418.09 4.30 o 2 1 0 1170.01 1085.79 9.17 o 3 1 0 95.23 91.47 1.07 o 4 1 0 47.73 46.37 0.91 o 5 1 0 158.18 150.66 2.32 o 6 1 0 22.95 21.90 1.09 o 7 1 0 22.54 23.12 1.27 o 8 1 0 0.07 -0.10 0.86 o 1 2 0 571.69 569.81 5.17 o 2 2 0 294.58 292.90 2.65 o 3 2 0 139.50 148.56 1.56 o 4 2 0 316.25 307.05 3.80 o 5 2 0 240.83 240.07 3.27 o 6 2 0 6.20 7.62 0.75 o 7 2 0 22.06 20.84 1.43 o 8 2 0 0.15 0.30 0.87 o 1 3 0 377.69 347.11 3.31 o 2 3 0 85.57 67.61 0.85 o 3 3 0 10.62 9.69 0.44 o 4 3 0 6.26 8.49 0.52 o 5 3 0 14.12 13.67 0.69 o 6 3 0 75.12 76.91 1.87 o 7 3 0 40.95 47.15 3.06 o 0 4 0 1421.53 1540.00 32.61 o 1 4 0 892.66 972.92 11.29 o 2 4 0 122.73 144.32 1.82 o 3 4 0 95.07 87.85 1.36 o 4 4 0 245.01 229.42 3.65 o 5 4 0 13.39 12.71 0.77 o 6 4 0 59.41 59.85 1.91 o 7 4 0 81.19 88.33 2.61 o 1 5 0 409.80 454.86 7.29 o 2 5 0 138.78 140.95 1.52 o 3 5 0 83.34 86.42 1.64 o 4 5 0 2.54 3.18 0.43 o 5 5 0 51.77 45.43 1.26 o 6 5 0 30.60 26.91 1.38 o 7 5 0 108.87 110.77 3.00 o 0 6 0 259.04 284.01 10.23 o 1 6 0 122.10 143.88 4.10 o 2 6 0 560.24 590.97 11.38 o 3 6 0 2.14 2.44 0.27 o 4 6 0 0.04 -0.20 0.30 o 5 6 0 55.56 54.86 1.68 o 6 6 0 45.44 46.98 1.73 o 7 6 0 16.43 17.91 1.40 o 1 7 0 46.79 55.71 2.19 o 2 7 0 24.06 20.99 0.90 o 3 7 0 0.04 -0.36 0.47 o 4 7 0 46.59 40.75 1.38 o 5 7 0 5.24 4.39 0.68 o 6 7 0 26.51 28.45 1.46 o 0 8 0 11.52 13.88 0.62 o 1 8 0 70.55 72.56 2.06 o 2 8 0 0.01 -0.35 0.54 o 3 8 0 214.68 213.90 7.49 o 4 8 0 59.75 57.31 2.34 o 5 8 0 0.25 -0.08 0.81 o 6 8 0 0.01 -0.60 0.60 o 1 9 0 10.91 15.07 1.56 o 2 9 0 2.13 2.94 0.68 o 3 9 0 68.81 64.55 2.37 o 4 9 0 7.88 9.60 1.83 o 5 9 0 118.61 116.63 5.48 o 1 10 0 9.33 8.28 1.31 o 2 10 0 0.81 -0.06 0.84 o 3 10 0 2.16 1.51 1.17 o 4 10 0 4.28 3.74 1.52 o 5 10 0 40.32 38.91 3.30 o 1 11 0 85.50 72.89 3.13 o 2 11 0 13.70 16.33 1.92 o 3 11 0 4.41 4.36 1.43 o 4 11 0 0.02 0.72 1.28 o 1 12 0 0.69 0.65 0.86 o 2 12 0 0.29 0.54 1.03 o 3 12 0 35.78 39.77 2.99 o -8 1 1 1.86 2.17 1.20 o -7 1 1 142.25 148.00 2.93 o -6 1 1 263.57 250.46 3.98 o -5 1 1 0.68 0.86 0.36 o -4 1 1 32.16 31.06 0.72 o -3 1 1 498.29 418.35 3.77 o -2 1 1 329.78 308.93 3.01 o -1 1 1 95.86 115.00 1.28 o 0 1 1 49.85 31.40 0.55 o 1 1 1 1026.26 1019.70 9.88 o 2 1 1 1616.46 1493.42 14.77 o 3 1 1 3.06 3.63 0.45 o 4 1 1 362.78 345.56 4.28 o 5 1 1 8.31 8.42 1.55 o 6 1 1 31.04 30.75 1.28 o 7 1 1 2.30 3.19 0.77 o -8 2 1 13.65 13.98 1.33 o -7 2 1 4.57 3.76 0.70 o -6 2 1 17.26 15.44 0.92 o -5 2 1 2.70 2.53 0.41 o -4 2 1 147.66 143.67 1.86 o -3 2 1 417.94 410.85 3.70 o -2 2 1 927.79 818.83 7.46 o -1 2 1 2487.86 2361.78 27.83 o 0 2 1 568.56 615.84 6.55 o 1 2 1 2675.35 2701.26 24.00 o 2 2 1 99.60 84.53 1.09 o 3 2 1 995.61 968.84 8.98 o 4 2 1 564.27 543.31 6.35 o 5 2 1 175.54 170.52 2.60 o 6 2 1 4.24 4.38 0.71 o 7 2 1 0.13 -0.11 0.76 o -8 3 1 0.11 0.38 0.86 o -7 3 1 18.76 18.51 1.30 o -6 3 1 131.33 135.20 2.58 o -5 3 1 0.16 0.85 0.34 o -4 3 1 74.00 63.82 1.14 o -3 3 1 45.53 46.74 0.72 o -2 3 1 30.84 36.68 0.58 o -1 3 1 345.61 363.75 4.62 o 0 3 1 28.57 32.69 0.73 o 1 3 1 38.16 43.37 0.60 o 2 3 1 583.21 597.29 6.34 o 3 3 1 159.26 159.24 1.97 o 4 3 1 271.73 257.15 3.35 o 5 3 1 101.51 102.14 2.08 o 6 3 1 42.61 40.72 1.41 o 7 3 1 2.66 2.53 0.99 o -8 4 1 35.94 41.19 2.39 o -7 4 1 3.04 3.25 0.83 o -6 4 1 17.81 19.72 1.01 o -5 4 1 56.99 61.91 1.25 o -4 4 1 2.42 3.04 0.58 o -3 4 1 395.20 410.92 3.95 o -2 4 1 76.98 76.49 1.39 o -1 4 1 465.82 513.09 6.43 o 0 4 1 948.59 1120.87 19.24 o 1 4 1 1668.42 1825.18 16.34 o 2 4 1 65.67 66.85 0.91 o 3 4 1 29.24 28.17 0.79 o 4 4 1 187.81 193.74 2.69 o 5 4 1 57.29 56.61 1.90 o 6 4 1 4.90 5.06 0.86 o 7 4 1 1.29 0.83 0.89 o -7 5 1 87.08 91.58 2.61 o -6 5 1 20.16 21.85 1.25 o -5 5 1 28.81 24.45 0.95 o -4 5 1 221.78 222.24 2.85 o -3 5 1 2.57 2.26 0.46 o -2 5 1 0.57 1.21 0.33 o -1 5 1 1.64 3.43 0.39 o 0 5 1 77.90 105.96 1.75 o 1 5 1 493.81 526.72 7.80 o 2 5 1 78.84 84.08 1.29 o 3 5 1 5.41 5.27 0.36 o 4 5 1 10.55 11.45 0.61 o 5 5 1 29.57 30.44 1.11 o 6 5 1 0.67 1.05 0.71 o 7 5 1 67.11 67.69 2.35 o -7 6 1 4.07 5.31 0.95 o -6 6 1 6.01 5.06 0.78 o -5 6 1 0.06 0.52 0.44 o -4 6 1 77.56 66.56 1.64 o -3 6 1 64.20 65.38 1.70 o -2 6 1 849.45 869.32 12.50 o -1 6 1 28.18 32.55 1.17 o 0 6 1 758.53 823.57 8.14 o 1 6 1 812.90 863.97 16.04 o 2 6 1 0.07 0.49 0.30 o 3 6 1 341.56 329.45 5.28 o 4 6 1 107.37 101.23 1.92 o 5 6 1 1.85 1.92 0.70 o 6 6 1 2.79 2.30 0.76 o -7 7 1 0.91 0.81 1.13 o -6 7 1 64.36 65.07 2.32 o -5 7 1 24.35 24.89 1.79 o -4 7 1 116.20 109.18 3.24 o -3 7 1 361.86 358.49 5.84 o -2 7 1 94.88 92.35 2.02 o -1 7 1 14.71 17.05 0.77 o 0 7 1 14.95 16.35 0.60 o 1 7 1 1.50 1.58 0.23 o 2 7 1 5.48 5.16 0.34 o 3 7 1 1.29 1.17 0.36 o 4 7 1 7.64 7.62 0.73 o 5 7 1 4.09 3.37 0.90 o 6 7 1 14.23 15.56 1.23 o -6 8 1 35.31 38.41 2.38 o -5 8 1 80.42 79.41 2.97 o -4 8 1 305.19 286.36 6.41 o -3 8 1 14.26 17.45 1.45 o -2 8 1 568.57 585.58 11.85 o -1 8 1 150.96 159.07 4.45 o 0 8 1 31.40 34.27 0.72 o 1 8 1 4.30 4.26 0.39 o 2 8 1 83.46 82.71 1.57 o 3 8 1 167.93 163.52 3.05 o 4 8 1 20.12 18.34 1.40 o 5 8 1 12.81 12.15 0.98 o 6 8 1 0.74 1.09 0.87 o -6 9 1 1.67 4.41 1.75 o -5 9 1 20.48 20.86 2.69 o -4 9 1 3.91 2.83 0.99 o -3 9 1 90.45 85.07 2.78 o -2 9 1 14.33 15.42 1.24 o -1 9 1 79.49 74.79 2.25 o 0 9 1 98.35 93.02 1.59 o 1 9 1 6.89 8.98 0.51 o 2 9 1 38.53 35.54 2.70 o 3 9 1 23.80 24.22 2.37 o 4 9 1 19.91 21.38 2.47 o 5 9 1 1.84 0.38 1.32 o -5 10 1 0.08 0.80 1.31 o -4 10 1 81.55 75.14 4.17 o -3 10 1 110.97 109.14 4.80 o -2 10 1 60.11 56.07 3.04 o -1 10 1 336.05 331.02 9.44 o 0 10 1 14.63 16.83 1.51 o 1 10 1 68.07 67.40 2.98 o 2 10 1 255.61 263.65 8.16 o 3 10 1 205.78 202.53 7.13 o 4 10 1 30.79 28.41 2.97 o -4 11 1 6.56 8.21 1.89 o -3 11 1 138.97 149.11 5.94 o -2 11 1 53.57 53.27 3.08 o -1 11 1 30.91 31.14 2.13 o 1 11 1 14.46 15.43 1.61 o 2 11 1 1.22 0.02 0.94 o 3 11 1 9.30 11.65 1.88 o -3 12 1 1.43 2.50 1.32 o -2 12 1 9.34 6.08 1.39 o -1 12 1 30.81 31.26 2.12 o 2 12 1 1.10 3.26 1.26 o -8 0 2 26.12 22.11 1.87 o -7 0 2 0.22 0.62 0.80 o -6 0 2 282.19 297.82 5.15 o -5 0 2 266.06 256.96 4.38 o -4 0 2 21.13 19.54 0.94 o -3 0 2 287.77 257.08 3.47 o -2 0 2 11.31 9.76 0.59 o 0 0 2 338.32 350.26 4.51 o 2 0 2 2781.92 2744.90 32.51 o 3 0 2 646.35 616.30 9.10 o 4 0 2 258.52 268.06 5.64 o 5 0 2 79.17 84.12 2.77 o 6 0 2 101.17 104.98 3.38 o 7 0 2 12.79 12.54 1.62 o -8 1 2 1.71 1.01 0.84 o -7 1 2 15.29 17.99 1.09 o -6 1 2 86.78 83.43 1.67 o -5 1 2 176.93 172.83 2.29 o -4 1 2 380.12 374.34 4.09 o -3 1 2 818.79 823.61 7.27 o -2 1 2 122.01 127.86 1.31 o -1 1 2 1423.80 1354.49 11.40 o 0 1 2 454.77 427.13 3.77 o 1 1 2 3.11 1.60 0.18 o 2 1 2 139.81 143.56 1.54 o 3 1 2 353.11 328.57 4.03 o 4 1 2 14.33 13.42 0.79 o 5 1 2 379.16 371.64 5.44 o 6 1 2 16.28 15.50 1.06 o 7 1 2 26.20 27.42 1.72 o -8 2 2 6.81 7.78 1.07 o -7 2 2 14.85 13.69 0.97 o -6 2 2 143.24 141.78 2.63 o -5 2 2 103.07 100.29 1.69 o -4 2 2 548.37 556.43 5.82 o -3 2 2 1374.72 1357.60 12.33 o -2 2 2 1310.52 1350.34 12.19 o -1 2 2 1856.84 1880.07 18.19 o 0 2 2 703.49 709.84 6.10 o 1 2 2 794.74 798.75 6.88 o 2 2 2 0.04 0.28 0.20 o 3 2 2 85.57 81.34 1.64 o 4 2 2 9.39 10.19 0.62 o 5 2 2 83.21 80.13 1.88 o 6 2 2 82.95 87.24 2.17 o 7 2 2 5.61 5.38 1.05 o -8 3 2 0.02 -0.73 0.77 o -7 3 2 20.72 19.59 1.32 o -6 3 2 3.74 2.98 0.57 o -5 3 2 36.33 34.94 0.92 o -4 3 2 5.65 4.64 0.44 o -3 3 2 300.42 344.50 3.16 o -2 3 2 1071.50 1180.89 14.34 o -1 3 2 983.29 994.26 8.43 o 0 3 2 836.09 778.71 6.69 o 1 3 2 35.82 32.66 0.54 o 2 3 2 84.58 76.77 1.15 o 3 3 2 14.17 13.95 0.65 o 4 3 2 111.25 108.13 1.85 o 5 3 2 169.02 167.65 2.98 o 6 3 2 42.95 44.28 1.80 o 7 3 2 7.42 6.99 1.14 o -8 4 2 21.70 27.25 1.69 o -7 4 2 11.84 11.88 1.10 o -6 4 2 7.73 10.68 0.77 o -5 4 2 1.49 0.96 0.31 o -4 4 2 186.59 190.83 2.49 o -3 4 2 299.14 292.27 4.78 o -2 4 2 4.84 7.24 0.49 o -1 4 2 79.79 95.54 1.64 o 0 4 2 33.26 48.67 0.80 o 1 4 2 69.32 66.72 0.99 o 2 4 2 368.50 369.05 3.99 o 3 4 2 103.89 99.83 1.50 o 4 4 2 4.57 5.82 0.68 o 5 4 2 66.10 62.46 1.65 o 6 4 2 6.77 6.90 1.01 o -8 5 2 26.74 25.97 1.66 o -7 5 2 8.53 8.57 0.98 o -6 5 2 222.02 217.74 4.19 o -5 5 2 333.10 306.89 3.86 o -4 5 2 38.70 32.73 1.46 o -3 5 2 236.53 231.36 4.03 o -2 5 2 1.06 0.51 0.36 o -1 5 2 2.49 2.41 0.48 o 0 5 2 5.82 6.32 0.30 o 1 5 2 61.73 68.42 1.03 o 2 5 2 272.35 277.68 3.14 o 3 5 2 232.89 236.11 2.85 o 4 5 2 0.54 0.49 0.46 o 5 5 2 50.96 51.32 1.76 o 6 5 2 0.00 -0.70 0.70 o -7 6 2 121.48 128.04 3.52 o -6 6 2 29.64 27.76 1.30 o -5 6 2 7.71 11.61 3.97 o -4 6 2 118.55 123.24 3.43 o -3 6 2 6.08 7.30 0.70 o -2 6 2 197.65 194.36 3.47 o -1 6 2 0.27 1.74 0.95 o 0 6 2 51.52 58.44 0.94 o 1 6 2 125.85 126.63 1.63 o 2 6 2 2.68 3.33 0.32 o 3 6 2 235.71 231.41 3.09 o 4 6 2 56.10 51.17 1.36 o 5 6 2 0.70 1.28 0.69 o 6 6 2 6.43 5.44 1.68 o -7 7 2 54.17 56.54 3.18 o -6 7 2 3.87 2.73 1.77 o -5 7 2 68.52 69.68 2.73 o -4 7 2 3.26 4.21 0.92 o -3 7 2 6.50 6.41 0.72 o -2 7 2 85.44 85.30 1.99 o -1 7 2 185.63 178.84 3.92 o 0 7 2 239.49 254.21 2.84 o 1 7 2 24.20 22.17 0.66 o 2 7 2 178.55 187.17 2.54 o 3 7 2 44.53 41.48 1.16 o 4 7 2 139.04 131.60 2.84 o 5 7 2 1.20 2.05 0.72 o 6 7 2 5.26 5.23 1.87 o -7 8 2 1.26 3.53 1.92 o -6 8 2 1.36 0.44 0.99 o -5 8 2 1.96 1.75 0.92 o -4 8 2 16.79 16.68 1.52 o -3 8 2 10.02 9.09 1.11 o -2 8 2 166.54 168.20 3.25 o -1 8 2 5.22 5.21 0.76 o 0 8 2 117.40 110.32 1.49 o 1 8 2 0.42 1.06 0.26 o 2 8 2 0.11 0.07 0.42 o 3 8 2 6.64 6.98 0.70 o 4 8 2 22.79 21.57 1.50 o 5 8 2 17.89 17.94 2.27 o -6 9 2 7.11 6.56 1.96 o -5 9 2 82.91 77.09 3.02 o -4 9 2 248.62 247.03 8.07 o -3 9 2 3.52 2.36 0.81 o -2 9 2 165.04 161.57 4.05 o -1 9 2 12.36 14.69 1.19 o 0 9 2 138.20 133.98 2.47 o 1 9 2 81.56 84.65 2.28 o 2 9 2 41.71 46.54 1.65 o 3 9 2 11.99 12.64 1.04 o 4 9 2 19.03 16.80 2.60 o -5 10 2 8.50 9.49 2.09 o -4 10 2 113.77 112.53 5.28 o -3 10 2 16.47 16.63 2.19 o -2 10 2 15.35 13.37 1.89 o -1 10 2 67.83 65.73 3.17 o 0 10 2 23.66 22.76 1.76 o 1 10 2 5.41 4.76 0.72 o 2 10 2 9.94 9.87 0.91 o 3 10 2 7.79 6.48 1.01 o 4 10 2 19.88 22.51 2.72 o -4 11 2 16.28 14.98 2.33 o -3 11 2 6.02 6.99 1.68 o -2 11 2 36.81 29.29 2.38 o -1 11 2 27.29 32.49 2.27 o 0 11 2 30.04 22.25 1.69 o 1 11 2 53.91 57.03 1.80 o 2 11 2 1.12 1.91 1.20 o 3 11 2 2.87 2.18 1.28 o -3 12 2 0.48 3.25 1.37 o -2 12 2 10.77 11.88 1.84 o -1 12 2 0.46 -0.16 0.89 o 0 12 2 12.33 17.60 1.66 o 2 12 2 16.00 13.33 1.86 o -8 1 3 22.00 20.83 1.44 o -7 1 3 17.73 16.99 1.07 o -6 1 3 46.40 48.91 1.23 o -5 1 3 411.85 396.35 4.45 o -4 1 3 79.87 80.26 1.27 o -3 1 3 102.10 101.19 1.20 o -2 1 3 51.12 31.22 0.55 o -1 1 3 168.58 136.82 1.45 o 0 1 3 45.36 48.07 0.70 o 1 1 3 24.53 31.01 0.59 o 2 1 3 592.23 623.70 6.49 o 3 1 3 624.58 604.17 7.87 o 4 1 3 157.96 141.50 3.48 o 5 1 3 7.90 8.31 1.32 o 6 1 3 26.94 27.12 1.41 o -8 2 3 59.63 62.04 2.25 o -7 2 3 49.99 49.86 1.59 o -6 2 3 4.94 4.54 0.60 o -5 2 3 6.57 5.61 0.49 o -4 2 3 7.99 7.13 0.41 o -3 2 3 44.06 45.16 0.88 o -2 2 3 185.86 196.72 2.11 o -1 2 3 1192.17 1328.84 11.30 o 0 2 3 14.10 12.53 0.37 o 1 2 3 95.23 102.96 1.23 o 2 2 3 248.68 238.42 2.82 o 3 2 3 35.74 38.08 0.99 o 4 2 3 63.67 67.60 2.49 o 5 2 3 35.51 38.15 1.37 o 6 2 3 8.65 10.09 1.19 o -8 3 3 14.42 13.30 1.53 o -7 3 3 0.46 0.94 0.71 o -6 3 3 21.18 18.77 0.99 o -5 3 3 220.27 198.81 2.75 o -4 3 3 337.47 316.64 4.38 o -3 3 3 114.47 108.96 1.25 o -2 3 3 387.30 424.36 4.22 o -1 3 3 286.36 317.18 3.17 o 0 3 3 0.41 1.58 0.19 o 1 3 3 91.42 84.07 1.23 o 2 3 3 3.60 4.09 0.36 o 3 3 3 103.67 102.93 1.76 o 4 3 3 217.20 218.86 3.53 o 5 3 3 45.05 43.63 1.47 o 6 3 3 161.25 167.95 3.86 o -8 4 3 47.66 57.79 2.18 o -7 4 3 6.50 7.19 0.94 o -6 4 3 7.25 10.71 0.77 o -5 4 3 18.16 14.90 0.69 o -4 4 3 132.45 144.65 2.00 o -3 4 3 551.66 592.91 7.59 o -2 4 3 3.05 4.62 0.51 o -1 4 3 137.61 126.34 1.44 o 0 4 3 206.65 217.34 2.50 o 1 4 3 21.00 22.61 0.80 o 2 4 3 155.74 150.81 2.00 o 3 4 3 6.56 6.74 0.65 o 4 4 3 55.44 54.79 1.48 o 5 4 3 9.27 9.82 0.86 o 6 4 3 3.60 3.96 0.95 o -8 5 3 35.90 39.26 1.90 o -7 5 3 57.74 61.48 2.03 o -6 5 3 123.01 134.93 3.28 o -5 5 3 50.56 50.87 1.20 o -4 5 3 0.00 -0.45 0.55 o -3 5 3 540.50 588.80 9.00 o -2 5 3 69.63 71.81 2.76 o -1 5 3 46.31 50.76 0.73 o 0 5 3 78.68 77.93 1.31 o 1 5 3 4.08 5.31 0.46 o 2 5 3 421.72 416.68 4.59 o 3 5 3 501.99 489.54 7.71 o 4 5 3 18.48 17.69 0.96 o 5 5 3 13.29 14.71 1.17 o 6 5 3 4.83 3.20 0.93 o -8 6 3 71.51 68.03 4.81 o -7 6 3 18.87 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