# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' saf2 in Pnnm' _shelx_refln_list_code 4 _shelx_F_calc_maximum 94.12 _exptl_crystal_F_000 185.76 _reflns_d_resolution_high 0.5996 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' _cell_length_a 5.0669 _cell_length_b 5.8739 _cell_length_c 3.1346 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 827.04 902.41 11.61 o 4 0 0 641.16 627.11 19.86 o 6 0 0 2181.31 1985.97 60.10 o 8 0 0 133.95 140.16 22.83 o 1 1 0 232.71 277.40 4.58 o 2 1 0 2076.31 2215.25 15.69 o 3 1 0 5300.79 5514.58 25.62 o 4 1 0 1831.66 1927.09 23.09 o 5 1 0 83.11 74.21 8.20 o 6 1 0 305.31 275.47 17.99 o 7 1 0 299.83 291.88 20.44 o 8 1 0 0.67 -1.27 12.57 o 0 2 0 776.65 838.72 10.01 o 1 2 0 6717.15 7308.26 30.00 o 2 2 0 1494.47 1567.31 14.52 o 3 2 0 585.53 623.91 8.96 o 4 2 0 487.02 498.18 11.22 o 5 2 0 320.76 315.32 17.08 o 6 2 0 124.91 123.30 13.73 o 7 2 0 552.90 486.45 42.45 o 8 2 0 126.73 107.35 27.28 o 1 3 0 3269.22 3370.72 19.14 o 2 3 0 877.58 871.60 8.88 o 3 3 0 509.22 532.99 12.89 o 4 3 0 858.32 862.50 20.90 o 5 3 0 2175.08 2214.83 33.62 o 6 3 0 151.38 145.09 18.48 o 7 3 0 18.06 16.60 16.19 o 8 3 0 0.39 3.19 15.86 o 0 4 0 1731.39 1791.54 30.95 o 1 4 0 211.72 206.84 4.71 o 2 4 0 4633.30 4785.14 30.01 o 3 4 0 20.73 21.96 4.88 o 4 4 0 380.90 395.36 24.09 o 5 4 0 11.97 17.86 5.17 o 6 4 0 73.13 74.80 15.64 o 7 4 0 23.21 31.43 21.00 o 1 5 0 1176.14 1152.92 23.30 o 2 5 0 1224.42 1255.88 18.03 o 3 5 0 9.30 14.86 4.50 o 4 5 0 1318.34 1346.82 31.28 o 5 5 0 807.96 819.99 39.47 o 6 5 0 249.39 230.85 25.04 o 7 5 0 41.04 49.02 24.91 o 0 6 0 1429.84 1376.36 47.60 o 1 6 0 2010.29 2033.36 33.90 o 2 6 0 49.22 55.60 6.68 o 3 6 0 210.83 198.69 11.36 o 4 6 0 200.74 203.33 13.18 o 5 6 0 136.20 157.68 33.74 o 6 6 0 276.84 246.37 27.23 o 1 7 0 1.22 -0.91 4.74 o 2 7 0 121.53 115.23 15.39 o 3 7 0 2131.17 2225.86 61.59 o 4 7 0 142.11 153.81 14.08 o 5 7 0 119.95 123.01 33.32 o 0 8 0 2371.84 2297.81 70.78 o 1 8 0 229.01 207.43 25.27 o 2 8 0 65.93 61.28 19.05 o 3 8 0 26.14 26.77 16.44 o 4 8 0 118.76 85.67 27.55 o 1 0 1 4965.69 4780.14 24.07 o 3 0 1 1296.42 1300.32 16.83 o 5 0 1 3124.08 3236.50 46.22 o 7 0 1 6.00 6.60 7.94 o 0 1 1 601.34 519.40 7.85 o 1 1 1 3569.13 3433.16 14.99 o 2 1 1 4382.72 4299.96 25.29 o 3 1 1 314.04 322.27 7.68 o 4 1 1 472.25 480.14 14.98 o 5 1 1 172.36 172.94 15.66 o 6 1 1 8.07 8.98 8.07 o 7 1 1 300.26 305.18 23.54 o 8 1 1 434.31 466.43 41.51 o 1 2 1 791.28 753.34 6.17 o 2 2 1 2669.93 2655.73 12.65 o 3 2 1 938.38 920.22 9.30 o 4 2 1 2591.73 2619.73 21.46 o 5 2 1 137.03 128.85 5.65 o 6 2 1 449.24 428.51 18.80 o 7 2 1 128.99 128.43 15.79 o 8 2 1 0.98 4.17 11.18 o 0 3 1 8200.76 8339.24 30.02 o 1 3 1 1491.73 1469.28 9.68 o 2 3 1 155.21 151.16 4.46 o 3 3 1 143.58 148.12 5.14 o 4 3 1 294.91 293.89 8.58 o 5 3 1 83.67 85.82 6.58 o 6 3 1 914.14 934.63 33.38 o 7 3 1 153.36 140.94 22.36 o 1 4 1 0.82 3.51 1.31 o 2 4 1 93.62 92.29 3.80 o 3 4 1 4442.54 4585.28 33.45 o 4 4 1 97.09 108.41 6.26 o 5 4 1 302.24 298.20 11.75 o 6 4 1 18.56 17.10 4.76 o 7 4 1 274.40 272.11 30.35 o 0 5 1 2403.94 2380.14 30.03 o 1 5 1 2078.24 2051.50 14.81 o 2 5 1 4.15 5.99 1.73 o 3 5 1 216.59 221.17 7.77 o 4 5 1 206.97 202.34 11.17 o 5 5 1 135.96 149.75 14.31 o 6 5 1 388.22 383.90 21.61 o 7 5 1 264.85 238.19 23.12 o 1 6 1 582.88 562.76 14.37 o 2 6 1 934.40 940.73 13.89 o 3 6 1 6.73 7.10 2.54 o 4 6 1 1047.59 1044.53 19.99 o 5 6 1 413.80 440.88 22.43 o 6 6 1 214.08 204.22 18.36 o 0 7 1 566.92 557.72 24.39 o 1 7 1 205.59 203.41 10.73 o 2 7 1 1568.94 1524.86 31.09 o 3 7 1 22.68 25.85 7.72 o 4 7 1 163.43 165.21 15.34 o 5 7 1 15.94 15.09 8.11 o 1 8 1 658.97 661.41 40.45 o 2 8 1 109.90 84.31 19.92 o 3 8 1 175.01 183.85 28.73 o 4 8 1 134.99 146.68 28.75 o 0 9 1 14.85 8.24 8.14 o 1 9 1 709.46 687.47 25.67 o 2 9 1 275.63 238.96 22.95 o 0 0 2 8858.79 7630.83 60.61 o 2 0 2 469.29 432.42 8.45 o 4 0 2 203.32 205.16 13.89 o 6 0 2 970.37 1130.27 53.67 o 1 1 2 34.94 34.85 2.18 o 2 1 2 1057.44 999.78 9.50 o 3 1 2 2598.70 2561.77 21.69 o 4 1 2 1081.13 1103.53 14.59 o 5 1 2 78.36 85.72 8.57 o 6 1 2 196.52 189.13 13.62 o 7 1 2 177.45 173.05 18.77 o 0 2 2 224.07 226.48 9.08 o 1 2 2 3335.99 3211.19 21.63 o 2 2 2 598.64 581.53 7.89 o 3 2 2 333.49 321.66 15.08 o 4 2 2 219.97 215.72 15.88 o 5 2 2 199.99 161.72 19.41 o 6 2 2 62.29 59.29 15.16 o 7 2 2 372.71 394.42 41.81 o 1 3 2 1468.62 1442.00 10.63 o 2 3 2 493.81 487.81 8.84 o 3 3 2 395.94 379.72 9.60 o 4 3 2 523.35 515.38 20.39 o 5 3 2 1273.47 1302.85 34.17 o 6 3 2 99.27 83.71 12.56 o 7 3 2 7.50 5.59 11.87 o 0 4 2 1196.57 1188.62 15.72 o 1 4 2 121.54 123.72 5.68 o 2 4 2 2449.48 2460.51 20.45 o 3 4 2 12.55 11.62 3.97 o 4 4 2 189.67 188.25 10.58 o 5 4 2 7.73 9.55 6.46 o 6 4 2 62.56 58.91 13.51 o 7 4 2 15.99 12.23 14.10 o 1 5 2 587.34 602.49 10.93 o 2 5 2 746.19 753.20 14.12 o 3 5 2 16.66 10.81 4.04 o 4 5 2 842.36 875.30 20.65 o 5 5 2 484.01 465.68 23.62 o 6 5 2 169.37 193.52 21.47 o 0 6 2 782.18 772.70 25.52 o 1 6 2 1252.72 1299.60 25.13 o 2 6 2 16.01 18.24 4.13 o 3 6 2 135.36 130.97 8.95 o 4 6 2 107.41 101.99 11.02 o 5 6 2 91.82 84.52 13.84 o 1 7 2 0.91 1.89 9.09 o 2 7 2 79.22 78.63 19.15 o 3 7 2 1329.02 1250.05 62.66 o 4 7 2 95.84 99.07 24.65 o 0 8 2 1493.33 1433.37 44.05 o 1 8 2 152.93 159.28 15.57 o 2 8 2 58.84 50.14 10.75 o 3 8 2 17.82 22.57 10.38 o 1 0 3 1035.17 975.75 25.58 o 3 0 3 629.50 604.51 15.47 o 5 0 3 1109.19 1357.86 55.62 o 0 1 3 338.28 305.92 12.51 o 1 1 3 1046.36 950.84 16.30 o 2 1 3 1072.15 1035.15 14.07 o 3 1 3 109.51 97.35 5.14 o 4 1 3 109.10 97.12 7.30 o 5 1 3 69.80 79.98 9.68 o 6 1 3 11.77 9.50 9.81 o 1 2 3 117.86 111.20 5.99 o 2 2 3 893.31 871.03 14.28 o 3 2 3 219.50 210.89 9.07 o 4 2 3 995.09 1086.75 27.12 o 5 2 3 30.38 27.09 8.86 o 6 2 3 198.07 203.99 20.09 o 0 3 3 2282.41 2381.07 43.38 o 1 3 3 504.84 524.82 12.42 o 2 3 3 124.78 116.51 12.91 o 3 3 3 53.57 50.73 10.03 o 4 3 3 70.67 64.59 13.20 o 5 3 3 35.31 22.07 12.76 o 6 3 3 355.96 393.27 40.74 o 1 4 3 13.61 12.33 2.58 o 2 4 3 34.93 30.55 5.65 o 3 4 3 1523.03 1621.57 40.02 o 4 4 3 39.96 38.99 6.99 o 5 4 3 172.06 156.24 17.04 o 6 4 3 8.58 5.56 9.16 o 0 5 3 751.67 829.97 17.72 o 1 5 3 802.43 866.78 18.70 o 2 5 3 2.07 4.72 3.88 o 3 5 3 88.75 89.44 12.04 o 4 5 3 58.36 61.64 11.03 o 5 5 3 61.45 59.35 11.72 o 1 6 3 175.28 168.54 15.89 o 2 6 3 391.40 440.01 39.32 o 3 6 3 0.28 12.23 13.99 o 4 6 3 472.14 503.25 45.90 o 0 7 3 307.76 323.04 25.43 o 1 7 3 89.84 88.75 14.68 o 2 7 3 610.86 637.35 28.04 o 3 7 3 10.34 7.81 8.39 o 0 0 4 1576.88 1596.52 53.64 o 2 0 4 187.25 194.92 17.23 o 4 0 4 26.25 25.17 10.22 o 1 1 4 0.88 0.08 4.05 o 2 1 4 245.10 258.86 12.74 o 3 1 4 513.26 500.71 18.39 o 4 1 4 289.37 313.62 15.65 o 5 1 4 42.62 35.96 8.71 o 0 2 4 13.18 9.04 7.05 o 1 2 4 764.62 778.88 20.63 o 2 2 4 80.16 71.87 7.02 o 3 2 4 84.74 88.00 9.36 o 4 2 4 32.29 29.36 7.84 o 5 2 4 59.41 41.09 11.46 o 1 3 4 250.98 256.58 11.74 o 2 3 4 123.65 133.39 10.58 o 3 3 4 157.61 161.96 12.31 o 4 3 4 148.47 150.42 18.59 o 0 4 4 403.69 436.31 35.21 o 1 4 4 31.21 29.94 10.46 o 2 4 4 535.34 546.13 32.49 o 3 4 4 3.51 -2.19 9.69 o 4 4 4 33.12 34.03 15.68 o 1 5 4 110.80 115.62 15.78 o 2 5 4 211.47 235.28 33.69 o 3 5 4 16.28 23.80 17.50 o 0 6 4 175.61 165.64 22.67 o 1 6 4 371.70 427.13 25.95 o 1 0 5 133.49 109.98 15.86 o 0 1 5 94.88 103.63 15.57 o 1 1 5 187.28 199.59 13.84 o 2 1 5 151.44 137.60 13.69 o 1 2 5 7.82 3.73 5.99 o