data_2240885 _cell_angle_alpha 112.306 _cell_angle_beta 98.548 _cell_angle_gamma 98.284 _cell_length_a 5.1486 _cell_length_b 6.5954 _cell_length_c 7.0959 _exptl_crystal_F_000 132.00 _reflns_d_resolution_high 0.8204 _cod_data_source_file wm5175Isup2.hkl _cod_data_source_block I _shelx_title ' P-1 (no. 2) colourless' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.55 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1609.23 1908.89 11.91 o 2 0 0 193.64 216.86 27.57 o 3 0 0 104.12 99.33 1.11 o 4 0 0 112.02 107.87 9.46 o 5 0 0 0.79 0.93 0.89 o 6 0 0 0.16 1.16 1.01 o -6 1 0 120.65 117.83 1.93 o -5 1 0 37.87 38.66 0.61 o -4 1 0 639.22 614.79 3.61 o -3 1 0 135.39 113.47 9.47 o -2 1 0 0.07 -0.26 0.73 o -1 1 0 81.32 93.91 1.19 o 0 1 0 15.20 15.65 1.52 o 1 1 0 6.81 2.28 0.91 o 2 1 0 172.42 172.36 2.01 o 3 1 0 722.09 715.93 10.11 o 4 1 0 279.82 282.00 4.29 o 5 1 0 50.19 46.36 5.62 o -6 2 0 191.63 190.75 2.42 o -5 2 0 204.40 193.24 1.79 o -4 2 0 229.10 221.75 1.17 o -3 2 0 674.15 683.71 3.30 o -2 2 0 201.84 201.12 1.91 o -1 2 0 712.62 776.35 9.72 o 0 2 0 557.66 631.56 29.86 o 1 2 0 8.56 7.74 0.84 o 2 2 0 157.75 177.19 4.22 o 3 2 0 21.36 24.06 0.69 o 4 2 0 194.95 183.10 11.92 o 5 2 0 113.07 107.66 7.50 o -6 3 0 14.89 14.26 1.43 o -5 3 0 31.03 29.46 0.69 o -4 3 0 416.97 401.70 5.48 o -3 3 0 569.53 547.78 3.76 o -2 3 0 0.85 2.57 0.70 o -1 3 0 11.00 8.44 0.87 o 1 3 0 698.07 755.19 4.01 o 2 3 0 0.97 0.58 0.70 o 3 3 0 117.23 116.80 10.60 o 4 3 0 127.46 118.47 23.44 o -5 4 0 14.93 15.67 0.70 o -4 4 0 235.16 232.84 2.45 o -3 4 0 22.59 20.40 1.50 o -2 4 0 21.31 22.09 0.83 o -1 4 0 1.58 0.58 0.66 o 0 4 0 4.18 5.82 0.83 o 1 4 0 11.32 11.04 1.42 o 2 4 0 19.17 20.12 1.49 o 3 4 0 117.17 126.74 3.89 o 4 4 0 311.64 349.31 15.96 o -5 5 0 60.73 61.33 2.07 o -4 5 0 9.06 9.65 1.06 o -3 5 0 158.38 162.24 2.65 o -2 5 0 423.92 431.52 14.03 o -1 5 0 23.33 21.94 2.86 o 0 5 0 89.26 91.28 5.51 o 1 5 0 82.85 94.75 2.13 o 2 5 0 14.18 15.89 1.02 o 3 5 0 10.81 14.34 1.36 o -4 6 0 59.90 61.59 1.81 o -3 6 0 129.54 139.31 3.49 o -2 6 0 41.72 43.61 1.21 o -1 6 0 82.79 75.70 1.09 o -3 7 0 84.79 88.16 0.95 o -2 7 0 51.09 55.02 1.59 o -1 7 0 17.49 18.97 1.40 o 0 -7 1 47.39 46.43 5.53 o 1 -7 1 245.37 216.10 23.30 o 2 -7 1 244.57 254.06 19.53 o 3 -7 1 47.87 45.32 5.12 o 0 -6 1 83.61 73.18 7.06 o 1 -6 1 59.57 60.91 5.22 o 2 -6 1 10.59 9.70 0.67 o 3 -6 1 0.00 0.53 0.64 o 4 -6 1 5.14 5.44 0.76 o -3 -5 1 166.87 151.50 1.75 o -1 -5 1 241.86 261.71 27.23 o 0 -5 1 88.01 88.72 7.50 o 1 -5 1 0.44 0.54 0.81 o 2 -5 1 23.95 25.80 0.80 o 3 -5 1 16.55 17.43 0.74 o 4 -5 1 0.71 0.78 0.89 o 5 -5 1 12.79 12.75 1.35 o -4 -4 1 1.60 1.94 0.59 o -3 -4 1 33.25 36.95 1.27 o -2 -4 1 55.95 57.33 1.92 o -1 -4 1 13.75 7.63 5.87 o 0 -4 1 0.20 0.15 0.83 o 1 -4 1 244.66 228.66 6.70 o 2 -4 1 673.28 645.05 14.57 o 3 -4 1 192.46 182.54 4.52 o 4 -4 1 261.09 227.84 14.24 o 5 -4 1 320.66 297.44 18.43 o -5 -3 1 24.98 27.18 1.94 o -4 -3 1 53.26 53.69 1.75 o -3 -3 1 31.68 27.47 2.10 o -2 -3 1 20.71 15.45 1.80 o -1 -3 1 102.16 89.95 31.52 o 0 -3 1 137.65 133.34 1.75 o 1 -3 1 563.89 590.37 9.58 o 2 -3 1 2.28 2.16 0.64 o 3 -3 1 36.02 30.88 0.62 o 4 -3 1 26.38 22.36 2.00 o 5 -3 1 109.77 109.31 1.44 o -5 -2 1 47.71 47.66 4.11 o -4 -2 1 308.47 315.47 6.31 o -3 -2 1 168.02 159.53 5.03 o -2 -2 1 200.47 169.97 14.04 o 1 -2 1 49.23 59.14 0.99 o 2 -2 1 6.89 13.07 0.99 o 3 -2 1 3.96 6.20 0.62 o 4 -2 1 71.25 75.34 1.77 o 5 -2 1 33.06 34.07 1.45 o 6 -2 1 19.68 20.29 1.31 o -5 -1 1 207.94 199.58 10.46 o -4 -1 1 90.60 91.13 1.37 o -3 -1 1 7.46 7.93 0.58 o -2 -1 1 0.94 1.44 0.89 o -1 -1 1 106.31 134.90 1.97 o 0 -1 1 616.95 655.34 9.13 o 1 -1 1 1624.70 1893.77 43.63 o 2 -1 1 2074.65 2200.05 5.14 o 3 -1 1 281.66 283.28 15.31 o 4 -1 1 81.35 77.60 1.17 o 5 -1 1 164.13 160.23 1.47 o 6 -1 1 21.50 19.98 0.97 o -6 0 1 58.91 56.99 1.95 o -5 0 1 75.83 69.59 8.77 o -4 0 1 133.73 131.47 0.79 o -3 0 1 72.11 72.64 0.70 o -2 0 1 953.35 1091.85 5.16 o -1 0 1 146.02 179.02 2.03 o 0 0 1 308.08 266.95 19.08 o 1 0 1 304.93 303.36 19.74 o 2 0 1 315.07 378.82 7.55 o 3 0 1 56.66 66.60 0.84 o 4 0 1 37.15 37.58 1.08 o 5 0 1 22.94 25.11 0.65 o -6 1 1 64.78 62.26 0.85 o -5 1 1 240.66 240.94 4.82 o -4 1 1 1026.44 1012.66 6.17 o -3 1 1 592.36 568.31 1.75 o -2 1 1 0.17 4.42 0.93 o -1 1 1 973.71 1125.41 16.94 o 0 1 1 1177.39 1253.92 7.40 o 1 1 1 199.70 218.25 6.47 o 2 1 1 0.00 0.34 0.67 o 3 1 1 131.38 133.23 1.76 o 4 1 1 5.81 5.78 0.77 o 5 1 1 37.31 38.86 0.73 o -6 2 1 3.41 3.09 0.62 o -5 2 1 194.54 197.13 2.18 o -4 2 1 39.18 40.53 0.80 o -3 2 1 334.22 335.79 1.57 o -2 2 1 158.80 190.62 3.50 o -1 2 1 40.43 37.58 1.18 o 0 2 1 142.73 101.95 11.86 o 1 2 1 111.21 97.34 1.71 o 2 2 1 376.31 362.22 10.18 o 3 2 1 392.47 366.48 34.41 o 4 2 1 219.15 177.92 29.99 o 5 2 1 169.59 180.07 8.76 o -6 3 1 18.44 18.32 0.70 o -5 3 1 0.02 0.80 0.61 o -4 3 1 3.48 2.70 0.81 o -3 3 1 22.03 25.32 0.74 o -2 3 1 3.72 2.78 0.70 o -1 3 1 5.63 4.72 1.24 o 0 3 1 86.79 58.05 18.68 o 1 3 1 232.56 230.65 2.08 o 2 3 1 11.01 10.73 1.10 o 3 3 1 0.03 -0.15 0.62 o 4 3 1 5.62 6.04 1.22 o -5 4 1 83.71 83.63 0.75 o -4 4 1 315.45 317.47 5.73 o -3 4 1 260.57 224.14 27.18 o -2 4 1 56.74 53.97 3.36 o -1 4 1 549.92 536.26 10.94 o 0 4 1 799.79 482.14 3.15 o 1 4 1 4.11 3.84 1.09 o 2 4 1 39.90 32.15 1.14 o 3 4 1 1.15 1.50 0.95 o -5 5 1 60.16 59.78 1.70 o -4 5 1 109.63 109.40 3.01 o -3 5 1 0.38 0.84 0.67 o -2 5 1 9.34 9.64 0.69 o -1 5 1 38.69 40.54 1.68 o 0 5 1 252.07 256.33 2.87 o 1 5 1 269.39 312.78 2.74 o 2 5 1 169.40 156.64 1.72 o 3 5 1 118.01 140.44 1.90 o -4 6 1 1.09 1.64 1.16 o -3 6 1 3.39 5.20 0.73 o -2 6 1 37.77 43.21 1.33 o -1 6 1 100.76 111.77 3.31 o 1 6 1 8.66 11.75 1.43 o -2 7 1 19.43 20.81 1.20 o -1 7 1 34.99 34.87 1.26 o -1 -7 2 1.77 1.82 1.05 o 0 -7 2 3.67 4.48 0.87 o 1 -7 2 10.33 11.98 0.89 o 2 -7 2 89.05 90.23 7.03 o 3 -7 2 22.90 22.14 0.82 o -3 -6 2 69.13 60.67 1.55 o -2 -6 2 326.68 310.42 25.88 o -1 -6 2 168.66 149.05 79.48 o 0 -6 2 28.97 31.88 1.28 o 1 -6 2 147.46 151.58 10.89 o 2 -6 2 176.78 161.30 2.81 o 3 -6 2 101.23 99.82 2.01 o 4 -6 2 120.46 117.82 3.28 o -4 -5 2 20.76 23.20 1.05 o -3 -5 2 24.84 26.59 1.50 o -2 -5 2 11.71 10.90 1.20 o -1 -5 2 17.49 15.37 0.83 o 0 -5 2 265.08 269.66 6.23 o 1 -5 2 15.88 13.36 0.86 o 2 -5 2 253.77 236.12 7.22 o 3 -5 2 24.47 23.89 0.71 o 4 -5 2 38.96 41.05 0.65 o 5 -5 2 193.55 191.82 4.55 o -4 -4 2 254.83 272.57 4.73 o -3 -4 2 23.04 23.43 0.87 o -2 -4 2 2.09 3.95 0.63 o -1 -4 2 151.10 135.19 19.53 o 0 -4 2 173.17 173.19 2.40 o 1 -4 2 0.35 0.74 1.12 o 2 -4 2 393.19 380.22 6.72 o 3 -4 2 381.59 347.36 32.19 o 4 -4 2 9.59 8.42 0.75 o 5 -4 2 1.62 1.78 0.52 o -5 -3 2 0.99 1.04 0.62 o -4 -3 2 0.47 0.62 0.60 o -3 -3 2 6.33 6.45 0.66 o -2 -3 2 565.10 555.56 21.82 o -1 -3 2 1433.88 1314.17 4.62 o 0 -3 2 796.10 742.18 12.25 o 1 -3 2 814.50 771.92 13.03 o 2 -3 2 262.97 257.55 5.15 o 3 -3 2 25.98 25.77 0.62 o 4 -3 2 101.52 97.37 0.67 o 5 -3 2 4.64 4.38 0.53 o -5 -2 2 4.19 4.61 0.96 o -4 -2 2 86.99 84.50 20.49 o -3 -2 2 312.89 281.95 73.87 o -2 -2 2 2.46 4.47 0.81 o -1 -2 2 10.65 8.72 1.11 o 0 -2 2 1489.61 1558.10 10.12 o 1 -2 2 194.13 229.63 6.17 o 3 -2 2 253.58 258.02 3.60 o 4 -2 2 8.77 10.50 0.56 o 5 -2 2 96.59 100.79 1.62 o -6 -1 2 35.74 29.99 4.39 o -5 -1 2 378.51 363.14 17.92 o -4 -1 2 1128.91 1135.48 21.20 o -3 -1 2 98.20 85.90 3.27 o -2 -1 2 309.96 377.35 15.51 o -1 -1 2 57.57 67.55 1.99 o 0 -1 2 9.03 5.16 2.09 o 1 -1 2 19.04 17.53 1.00 o 2 -1 2 3.96 5.00 0.78 o 3 -1 2 140.44 140.22 2.85 o 4 -1 2 27.38 24.88 0.58 o 5 -1 2 0.91 0.68 0.50 o -6 0 2 0.02 1.09 0.67 o -5 0 2 22.75 24.25 1.18 o -4 0 2 201.74 208.92 3.04 o -3 0 2 203.87 217.45 1.78 o -2 0 2 460.98 557.51 6.96 o -1 0 2 1829.01 1957.91 5.82 o 0 0 2 617.86 505.77 125.02 o 1 0 2 199.75 171.40 6.18 o 2 0 2 103.03 88.49 6.56 o 3 0 2 72.25 69.51 2.21 o 4 0 2 242.12 234.98 6.39 o 5 0 2 76.77 77.53 2.47 o -6 1 2 26.06 26.36 0.88 o -5 1 2 72.14 70.97 0.74 o -4 1 2 109.54 91.89 10.97 o -3 1 2 83.32 79.57 1.50 o -2 1 2 307.19 369.79 6.20 o -1 1 2 401.34 487.26 14.39 o 0 1 2 1288.72 1279.48 5.00 o 1 1 2 229.69 245.91 28.18 o 2 1 2 621.69 560.92 18.86 o 3 1 2 250.03 235.34 11.71 o 4 1 2 56.42 50.47 3.84 o 5 1 2 168.22 155.24 15.13 o -6 2 2 12.02 12.47 0.66 o -5 2 2 73.17 73.00 1.23 o -4 2 2 590.00 513.01 59.85 o -3 2 2 191.96 182.62 2.87 o -2 2 2 4.12 3.52 1.19 o -1 2 2 130.25 159.00 5.97 o 0 2 2 16.20 20.21 5.10 o 1 2 2 29.93 30.38 1.12 o 2 2 2 32.10 26.79 1.93 o 3 2 2 150.47 147.68 2.51 o 4 2 2 132.37 130.79 13.83 o -5 3 2 0.78 0.73 0.70 o -4 3 2 62.94 61.57 1.03 o -3 3 2 70.84 72.01 1.13 o -2 3 2 40.44 41.30 1.51 o -1 3 2 752.95 611.01 108.17 o 1 3 2 534.07 560.59 2.90 o 2 3 2 66.54 67.41 1.63 o 3 3 2 0.44 -0.43 0.70 o 4 3 2 7.90 8.81 0.84 o -5 4 2 11.31 13.87 1.00 o -4 4 2 130.92 130.37 3.08 o -3 4 2 224.08 211.80 2.70 o -2 4 2 26.02 27.55 1.59 o -1 4 2 22.10 24.89 3.55 o 0 4 2 23.30 18.52 1.33 o 1 4 2 0.26 -0.19 1.02 o 2 4 2 226.90 233.91 1.82 o 3 4 2 177.75 149.64 1.49 o -4 5 2 290.66 293.94 6.32 o -3 5 2 110.21 114.97 1.77 o -2 5 2 3.96 4.46 0.68 o -1 5 2 10.81 10.00 0.84 o 0 5 2 38.96 45.43 1.70 o 1 5 2 45.05 35.35 1.21 o 2 5 2 0.03 0.36 0.93 o -3 6 2 189.19 200.77 1.80 o -2 6 2 46.17 45.32 5.52 o -1 6 2 62.87 69.39 3.18 o 0 6 2 173.77 186.03 2.44 o 1 -8 3 45.82 47.42 2.66 o -2 -7 3 9.59 10.34 0.97 o -1 -7 3 4.81 3.87 1.09 o 0 -7 3 44.05 43.18 3.45 o 1 -7 3 165.29 167.07 12.17 o 2 -7 3 95.14 94.76 6.67 o 3 -7 3 71.00 69.23 1.72 o -3 -6 3 27.57 29.81 0.88 o -2 -6 3 4.74 5.15 0.61 o -1 -6 3 1.67 1.80 0.80 o 0 -6 3 0.35 1.13 0.86 o 1 -6 3 120.66 116.63 2.60 o 2 -6 3 245.86 247.09 2.53 o 3 -6 3 0.23 0.01 0.56 o 4 -6 3 57.60 59.55 1.00 o -4 -5 3 8.27 9.29 0.62 o -3 -5 3 303.92 307.05 27.88 o -2 -5 3 636.05 599.11 48.03 o -1 -5 3 122.17 119.34 3.86 o 0 -5 3 68.40 73.06 1.74 o 1 -5 3 210.21 214.38 4.27 o 2 -5 3 0.17 1.08 0.62 o 3 -5 3 23.83 22.52 0.62 o 4 -5 3 7.27 7.94 0.52 o 5 -5 3 65.48 65.10 5.41 o -4 -4 3 32.17 31.81 4.15 o -3 -4 3 11.97 13.16 1.23 o -2 -4 3 20.43 19.95 1.74 o -1 -4 3 1.52 2.31 0.65 o 0 -4 3 93.71 72.07 12.45 o 1 -4 3 1577.62 1472.56 23.50 o 2 -4 3 821.84 794.76 8.07 o 3 -4 3 92.81 95.60 1.48 o 4 -4 3 54.06 56.99 1.75 o 5 -4 3 49.60 50.86 0.63 o -5 -3 3 232.30 238.22 6.93 o -4 -3 3 38.99 38.95 0.97 o -3 -3 3 243.14 231.31 9.84 o -2 -3 3 374.71 354.57 11.89 o -1 -3 3 45.43 41.23 1.33 o 0 -3 3 2.86 2.80 0.95 o 1 -3 3 12.19 10.15 1.20 o 2 -3 3 165.45 144.59 6.60 o 3 -3 3 8.38 9.70 0.61 o 4 -3 3 134.60 145.29 3.74 o 5 -3 3 15.23 15.83 1.57 o -5 -2 3 174.57 163.21 16.96 o -4 -2 3 123.06 104.51 33.64 o -3 -2 3 645.69 653.77 8.41 o -2 -2 3 1499.00 1530.65 45.73 o -1 -2 3 140.25 115.96 1.44 o 0 -2 3 56.39 73.61 2.95 o 1 -2 3 51.68 48.90 1.59 o 2 -2 3 0.18 0.25 0.69 o 3 -2 3 2.55 3.38 0.63 o 4 -2 3 37.26 36.60 0.95 o 5 -2 3 25.83 31.23 0.86 o -6 -1 3 133.08 130.05 4.78 o -5 -1 3 34.93 33.26 0.84 o -4 -1 3 12.03 10.30 0.67 o -3 -1 3 103.65 118.16 0.89 o -2 -1 3 877.90 979.77 42.69 o -1 -1 3 1.36 1.73 1.04 o 0 -1 3 235.01 273.34 1.63 o 1 -1 3 1009.38 959.80 27.02 o 2 -1 3 994.53 821.66 89.06 o 3 -1 3 125.75 120.00 6.36 o 4 -1 3 134.83 130.52 2.06 o 5 -1 3 142.54 146.43 4.50 o -6 0 3 7.09 7.17 0.94 o -5 0 3 109.13 104.03 0.85 o -4 0 3 98.92 91.01 1.16 o -3 0 3 193.26 220.76 2.85 o -2 0 3 169.17 177.94 1.86 o -1 0 3 31.43 42.37 8.68 o 0 0 3 14.00 19.56 1.27 o 1 0 3 25.77 25.51 1.01 o 2 0 3 285.17 269.83 8.25 o 3 0 3 61.35 64.00 2.12 o 4 0 3 43.18 46.26 1.20 o 5 0 3 69.81 73.64 1.86 o -6 1 3 147.80 130.82 13.82 o -5 1 3 153.12 156.40 0.86 o -4 1 3 50.48 49.90 0.74 o -3 1 3 118.73 97.05 16.70 o -2 1 3 984.14 1038.62 15.69 o -1 1 3 1097.07 1135.78 59.69 o 0 1 3 288.80 308.10 2.25 o 1 1 3 97.38 95.24 2.39 o 2 1 3 25.84 24.82 0.89 o 3 1 3 67.14 64.11 3.64 o 4 1 3 0.81 2.04 1.08 o -5 2 3 41.22 40.06 0.68 o -4 2 3 110.35 104.87 2.60 o -3 2 3 12.37 11.39 0.81 o -2 2 3 302.42 298.07 26.74 o -1 2 3 95.37 82.83 4.86 o 0 2 3 1.57 2.85 0.74 o 1 2 3 708.57 637.41 18.96 o 2 2 3 990.55 984.46 26.89 o 3 2 3 125.75 137.26 4.33 o 4 2 3 20.14 18.32 1.74 o -5 3 3 103.05 98.68 2.28 o -4 3 3 172.47 165.20 10.82 o -3 3 3 89.17 90.55 2.31 o -2 3 3 410.98 421.84 30.48 o -1 3 3 122.43 123.76 3.77 o 0 3 3 36.38 33.31 2.59 o 1 3 3 0.15 0.58 0.73 o 2 3 3 1.41 0.47 0.96 o 3 3 3 0.01 -0.69 0.94 o -5 4 3 220.77 218.46 5.60 o -4 4 3 304.19 277.42 9.78 o -3 4 3 165.08 171.39 4.30 o -2 4 3 145.31 125.49 65.48 o -1 4 3 171.40 169.16 1.70 o 0 4 3 45.06 48.40 0.88 o 1 4 3 0.20 0.98 1.02 o 2 4 3 8.70 10.21 1.03 o -4 5 3 29.47 31.57 1.05 o -3 5 3 10.41 10.30 0.69 o -2 5 3 202.99 222.82 2.35 o -1 5 3 90.65 93.05 8.24 o 0 5 3 0.14 0.52 1.07 o 1 5 3 43.73 49.70 1.32 o 1 -8 4 1.43 1.97 0.77 o -2 -7 4 12.37 12.01 0.80 o -1 -7 4 0.99 1.54 0.81 o 0 -7 4 22.32 22.77 0.80 o 1 -7 4 14.77 14.61 0.78 o 2 -7 4 146.37 144.07 3.10 o 3 -7 4 29.14 28.21 1.50 o -3 -6 4 49.76 52.80 2.61 o -2 -6 4 200.15 197.79 8.46 o -1 -6 4 172.93 170.01 6.85 o 0 -6 4 229.90 228.82 3.35 o 1 -6 4 291.89 278.90 5.82 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