# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' xb3923 in Cm C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 111.44 _exptl_crystal_F_000 172.00 _reflns_d_resolution_high 0.8431 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 10.9510 _cell_length_b 6.6780 _cell_length_c 5.0329 _cell_angle_alpha 90.000 _cell_angle_beta 114.250 _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 1472.43 1437.27 10.42 o 4 0 0 263.64 289.82 2.81 o 6 0 0 196.74 227.75 2.62 o 8 0 0 844.94 845.93 11.67 o 10 0 0 122.96 106.44 3.63 o 1 1 0 10.00 10.18 0.30 o 3 1 0 503.12 481.08 5.02 o 5 1 0 110.76 122.78 4.40 o 7 1 0 155.31 168.77 4.69 o 9 1 0 8.23 9.29 1.21 o 11 1 0 41.47 35.01 4.29 o 0 2 0 12418.68 10945.70 64.59 o 2 2 0 925.92 873.74 9.54 o 4 2 0 153.57 174.69 3.03 o 6 2 0 146.40 172.81 7.32 o 8 2 0 576.38 579.34 24.41 o 10 2 0 97.29 89.58 11.50 o 1 3 0 43.23 31.70 0.59 o 3 3 0 113.41 107.61 3.15 o 5 3 0 53.40 52.18 1.10 o 7 3 0 61.60 73.07 1.82 o 9 3 0 3.61 2.61 0.50 o 0 4 0 2044.97 2078.42 13.30 o 2 4 0 232.15 221.51 2.77 o 4 4 0 38.52 42.47 1.04 o 6 4 0 54.92 60.89 2.11 o 8 4 0 225.48 249.02 8.40 o 10 4 0 46.15 48.71 1.87 o 1 5 0 5.21 3.36 0.31 o 3 5 0 15.79 16.02 0.89 o 5 5 0 14.65 14.94 1.37 o 7 5 0 18.48 16.88 0.86 o 9 5 0 1.70 1.81 0.40 o 0 6 0 335.05 371.32 3.89 o 2 6 0 33.73 32.04 1.16 o 4 6 0 6.17 6.15 0.71 o 6 6 0 12.07 13.42 1.00 o 1 7 0 0.01 0.55 0.33 o 3 7 0 1.75 1.93 0.53 o 5 7 0 3.12 2.14 0.88 o -12 0 1 65.29 76.61 3.19 o -10 0 1 0.01 -0.44 0.33 o -8 0 1 0.25 0.31 0.18 o -6 0 1 79.83 77.28 1.39 o -4 0 1 127.60 135.19 1.67 o -2 0 1 783.60 663.75 16.53 o 0 0 1 3279.15 3420.92 34.89 o 2 0 1 2.38 1.18 0.18 o 4 0 1 344.10 388.89 3.68 o 6 0 1 12.25 10.90 1.10 o 8 0 1 398.65 376.24 7.04 o 10 0 1 17.66 16.29 1.65 o -11 1 1 1.08 1.19 0.39 o -9 1 1 94.29 95.60 2.68 o -7 1 1 251.62 236.30 3.65 o -5 1 1 767.14 839.61 9.83 o -3 1 1 486.61 478.35 10.23 o -1 1 1 927.58 795.78 5.61 o 1 1 1 113.45 95.37 3.36 o 3 1 1 782.15 801.44 68.63 o 5 1 1 34.37 34.16 0.82 o 7 1 1 68.07 62.79 3.03 o 9 1 1 16.24 13.82 1.27 o -12 2 1 47.35 56.14 7.38 o -10 2 1 0.00 -0.14 0.26 o -8 2 1 0.00 0.11 0.14 o -6 2 1 34.14 33.58 0.66 o -4 2 1 28.44 27.74 1.24 o -2 2 1 526.71 495.89 2.85 o 0 2 1 1602.22 1595.75 23.00 o 2 2 1 10.92 6.91 0.37 o 4 2 1 159.74 176.04 12.66 o 6 2 1 12.22 12.90 0.64 o 8 2 1 291.15 267.45 22.90 o 10 2 1 13.30 10.58 2.15 o -11 3 1 1.49 1.41 0.50 o -9 3 1 55.91 59.05 2.89 o -7 3 1 121.69 121.65 2.25 o -5 3 1 215.92 225.61 3.39 o -3 3 1 72.76 72.49 1.31 o -1 3 1 222.38 214.47 1.61 o 1 3 1 24.18 26.54 0.56 o 3 3 1 215.59 222.51 8.88 o 5 3 1 31.14 32.40 1.71 o 7 3 1 37.66 36.58 1.13 o 9 3 1 9.44 6.45 1.98 o -10 4 1 0.01 0.18 0.34 o -8 4 1 0.37 0.56 0.23 o -6 4 1 8.93 9.99 1.06 o -4 4 1 1.17 1.72 0.45 o -2 4 1 133.85 124.23 1.67 o 0 4 1 332.75 344.16 2.78 o 2 4 1 4.75 2.92 0.30 o 4 4 1 33.40 38.70 4.01 o 6 4 1 5.37 4.43 0.48 o 8 4 1 123.25 114.96 1.93 o -9 5 1 22.64 20.20 4.13 o -7 5 1 28.24 25.43 2.64 o -5 5 1 50.00 52.74 1.63 o -3 5 1 8.47 10.37 0.61 o -1 5 1 49.53 53.45 0.91 o 1 5 1 5.93 6.63 0.40 o 3 5 1 48.48 50.79 1.36 o 5 5 1 10.97 11.62 0.97 o 7 5 1 15.95 13.70 1.10 o -8 6 1 0.36 -0.07 0.34 o -6 6 1 4.11 3.46 0.66 o -4 6 1 0.51 0.56 0.52 o -2 6 1 16.66 18.36 1.02 o 0 6 1 58.18 60.41 2.20 o 2 6 1 0.01 0.05 0.44 o 4 6 1 7.39 6.49 0.83 o 6 6 1 0.82 0.50 0.39 o -5 7 1 11.31 7.99 0.92 o -3 7 1 0.94 0.80 0.37 o -1 7 1 12.51 10.79 1.09 o 1 7 1 1.77 1.82 0.62 o 3 7 1 10.78 6.80 0.89 o -12 0 2 0.00 1.21 0.55 o -10 0 2 403.62 353.56 6.27 o -8 0 2 345.23 336.19 3.89 o -6 0 2 615.86 611.97 6.27 o -4 0 2 130.05 131.52 1.77 o -2 0 2 177.74 185.45 2.18 o 0 0 2 455.26 518.23 6.71 o 2 0 2 242.45 263.41 4.40 o 4 0 2 114.15 116.79 3.08 o 6 0 2 11.34 11.78 1.21 o 8 0 2 26.96 24.66 1.87 o -11 1 2 8.04 7.35 4.68 o -9 1 2 84.94 93.13 1.36 o -7 1 2 357.18 363.37 2.83 o -5 1 2 175.39 187.85 4.53 o -3 1 2 488.46 491.62 8.78 o -1 1 2 131.26 115.47 1.11 o 1 1 2 263.02 280.14 4.40 o 3 1 2 502.07 489.24 4.70 o 5 1 2 160.50 139.54 19.21 o 7 1 2 36.29 35.43 1.44 o 9 1 2 3.48 3.57 0.66 o -12 2 2 0.00 -0.66 0.44 o -10 2 2 309.26 304.87 5.51 o -8 2 2 210.94 225.52 2.24 o -6 2 2 367.56 366.18 2.79 o -4 2 2 73.65 75.31 1.76 o -2 2 2 151.37 160.23 1.62 o 0 2 2 190.87 199.01 3.39 o 2 2 2 128.64 128.41 1.70 o 4 2 2 81.49 87.21 5.94 o 6 2 2 11.54 9.58 1.76 o 8 2 2 21.82 20.49 1.24 o -11 3 2 4.30 7.90 0.94 o -9 3 2 30.11 31.92 1.32 o -7 3 2 172.69 173.99 2.26 o -5 3 2 66.37 65.24 1.25 o -3 3 2 193.20 187.14 2.03 o -1 3 2 12.92 10.52 0.51 o 1 3 2 133.67 124.42 1.64 o 3 3 2 211.26 212.11 8.35 o 5 3 2 79.42 69.93 6.08 o 7 3 2 14.53 15.25 1.54 o -10 4 2 136.83 151.09 3.63 o -8 4 2 67.09 72.64 5.39 o -6 4 2 117.77 114.74 4.09 o -4 4 2 22.29 21.59 0.69 o -2 4 2 59.84 58.31 1.65 o 0 4 2 35.21 41.53 1.03 o 2 4 2 38.90 36.28 1.36 o 4 4 2 33.77 35.59 1.25 o 6 4 2 7.76 5.90 0.58 o -9 5 2 6.28 6.41 1.71 o -7 5 2 38.28 42.81 1.59 o -5 5 2 17.30 16.90 1.26 o -3 5 2 33.21 31.06 0.90 o -1 5 2 0.49 0.43 0.26 o 1 5 2 23.64 23.73 1.16 o 3 5 2 57.46 63.42 2.01 o 5 5 2 20.46 19.16 1.82 o -8 6 2 16.25 19.83 1.43 o -6 6 2 31.34 33.05 1.48 o -4 6 2 6.47 5.67 0.97 o -2 6 2 12.16 11.85 1.27 o 0 6 2 8.39 8.09 0.89 o 2 6 2 12.64 12.91 3.41 o 4 6 2 10.20 9.48 1.27 o -5 7 2 3.60 2.43 1.43 o -3 7 2 3.18 3.47 0.50 o -1 7 2 0.00 0.11 0.47 o 1 7 2 1.86 2.31 0.66 o -10 0 3 188.72 169.49 2.91 o -8 0 3 67.41 65.24 1.58 o -6 0 3 198.34 208.61 2.75 o -4 0 3 53.65 47.88 1.16 o -2 0 3 243.66 265.16 3.31 o 0 0 3 349.35 386.25 6.05 o 2 0 3 321.63 363.38 4.19 o 4 0 3 91.87 96.98 3.19 o 6 0 3 4.43 5.17 0.99 o -11 1 3 1.72 0.28 0.39 o -9 1 3 143.36 141.99 2.14 o -7 1 3 88.95 93.97 3.15 o -5 1 3 270.05 291.26 5.62 o -3 1 3 114.73 126.83 3.02 o -1 1 3 258.12 254.01 2.20 o 1 1 3 5.92 6.50 0.40 o 3 1 3 77.28 74.56 1.39 o 5 1 3 286.31 282.12 19.65 o 7 1 3 43.95 38.13 4.35 o -12 2 3 30.23 35.65 1.56 o -10 2 3 142.59 128.31 4.35 o -8 2 3 50.55 44.83 2.17 o -6 2 3 160.71 160.65 1.89 o -4 2 3 23.03 20.57 0.60 o -2 2 3 178.38 197.55 3.16 o 0 2 3 233.11 241.68 4.07 o 2 2 3 246.16 253.48 8.14 o 4 2 3 62.13 64.50 2.31 o 6 2 3 2.48 2.98 0.88 o -11 3 3 1.52 0.83 0.42 o -9 3 3 73.01 70.49 2.90 o -7 3 3 59.16 58.78 1.35 o -5 3 3 99.28 108.99 2.18 o -3 3 3 69.79 74.07 2.62 o -1 3 3 100.72 96.82 3.30 o 1 3 3 0.24 0.83 0.44 o 3 3 3 34.90 36.21 3.80 o 5 3 3 166.17 157.41 5.17 o -10 4 3 62.67 61.44 2.75 o -8 4 3 20.83 17.21 0.89 o -6 4 3 71.84 72.36 3.15 o -4 4 3 6.26 6.10 0.70 o -2 4 3 66.32 65.25 1.47 o 0 4 3 80.20 78.12 5.61 o 2 4 3 105.78 107.45 4.68 o 4 4 3 25.81 24.18 1.35 o -9 5 3 21.48 23.85 2.81 o -7 5 3 22.40 20.89 2.33 o -5 5 3 28.89 34.40 1.59 o -3 5 3 18.37 17.01 0.77 o -1 5 3 22.76 25.49 1.28 o 1 5 3 0.27 -0.16 0.34 o 3 5 3 12.38 14.28 1.65 o -6 6 3 18.21 17.17 0.97 o -4 6 3 3.25 3.16 0.49 o -2 6 3 14.66 12.07 0.87 o 0 6 3 17.88 16.63 1.28 o 2 6 3 27.41 29.18 1.71 o -12 0 4 33.27 38.09 2.20 o -10 0 4 12.64 16.18 1.54 o -8 0 4 104.88 109.97 3.52 o -6 0 4 121.48 110.19 3.52 o -4 0 4 12.12 13.54 1.21 o -2 0 4 227.35 214.21 3.27 o 0 0 4 233.73 242.14 3.68 o 2 0 4 0.23 0.44 0.44 o 4 0 4 2.25 2.09 0.77 o -11 1 4 16.48 22.24 2.04 o -9 1 4 13.04 13.35 0.97 o -7 1 4 368.79 381.23 3.96 o -5 1 4 51.57 45.19 3.30 o -3 1 4 91.45 81.24 1.59 o -1 1 4 7.63 11.08 1.13 o 1 1 4 67.94 73.81 10.02 o 3 1 4 136.22 144.64 4.40 o 5 1 4 1.97 1.54 0.77 o -10 2 4 8.27 11.49 0.74 o -8 2 4 85.81 92.03 3.58 o -6 2 4 82.55 71.11 1.97 o -4 2 4 9.77 9.15 0.59 o -2 2 4 147.68 158.23 2.74 o 0 2 4 185.20 193.32 19.59 o 2 2 4 0.29 0.61 0.39 o 4 2 4 1.76 0.67 0.45 o -11 3 4 9.93 10.77 1.05 o -9 3 4 5.38 4.76 0.53 o -7 3 4 215.03 220.17 2.64 o -5 3 4 29.47 26.38 0.84 o -3 3 4 50.78 46.20 1.30 o -1 3 4 6.43 5.34 0.70 o 1 3 4 46.20 44.16 4.07 o 3 3 4 79.48 78.92 3.74 o -10 4 4 3.34 4.90 0.78 o -8 4 4 41.78 41.23 2.09 o -6 4 4 31.89 30.05 1.86 o -4 4 4 4.49 3.16 0.64 o -2 4 4 53.22 57.01 3.08 o 0 4 4 85.46 89.17 2.59 o 2 4 4 0.11 0.02 0.42 o -7 5 4 74.18 74.55 1.62 o -5 5 4 11.68 11.06 0.72 o -3 5 4 14.38 12.27 0.92 o -1 5 4 1.79 1.76 0.57 o 1 5 4 18.32 17.73 1.98 o -10 0 5 0.66 0.00 0.66 o -8 0 5 99.80 105.23 3.96 o -6 0 5 118.36 122.84 4.18 o -4 0 5 146.34 146.07 4.29 o -2 0 5 155.13 150.80 4.29 o 0 0 5 64.08 67.37 3.08 o 2 0 5 17.19 20.58 2.09 o -9 1 5 34.24 28.24 1.48 o -7 1 5 3.87 1.52 1.27 o -5 1 5 30.37 32.04 1.98 o -3 1 5 71.62 79.45 4.02 o -1 1 5 8.94 7.36 0.81 o 1 1 5 0.16 0.00 0.66 o -10 2 5 0.54 0.72 0.99 o -8 2 5 76.01 71.59 5.34 o -6 2 5 95.06 78.65 6.55 o -4 2 5 114.29 116.77 2.39 o -2 2 5 114.24 103.12 10.62 o 0 2 5 49.86 48.22 1.79 o -9 3 5 18.23 16.29 1.24 o -7 3 5 1.56 0.77 0.29 o -5 3 5 12.68 12.26 0.82 o -3 3 5 40.62 47.81 4.06 o -1 3 5 6.09 4.80 0.77 o -6 4 5 46.35 42.18 1.42 o -4 4 5 51.50 50.60 1.56 o -2 4 5 50.30 57.91 2.19 o