# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 141.27 _exptl_crystal_F_000 384 _reflns_d_resolution_high 0.8372 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x, y, -z' 'x, -y, -z' '-y, -x, z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 7.1996(2) _cell_length_b 7.1996(2) _cell_length_c 17.4511(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _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 1 1 0 23756.70 19955.90 55.49 o 0 2 0 1432.19 1384.22 9.26 o 2 2 0 172.35 163.60 4.29 o 1 3 0 795.31 784.59 9.06 o 3 3 0 2224.13 2201.96 22.97 o 0 4 0 2492.68 2558.12 39.32 o 2 4 0 1.53 2.84 0.32 o 4 4 0 2909.26 2948.73 23.92 o 1 5 0 1122.84 1184.04 7.88 o 3 5 0 55.15 71.03 1.28 o 5 5 0 243.59 244.18 4.34 o 0 6 0 226.56 230.17 5.37 o 2 6 0 871.18 904.65 5.41 o 4 6 0 100.66 87.87 1.78 o 6 6 0 199.02 182.71 3.51 o 1 7 0 58.55 62.82 1.77 o 3 7 0 1011.83 979.52 6.71 o 5 7 0 18.73 21.39 1.44 o 0 8 0 31.54 28.20 1.88 o 2 8 0 318.86 305.61 5.14 o 0 1 1 2383.70 2227.42 14.88 o 1 2 1 6840.68 6539.15 20.41 o 0 3 1 89.81 91.96 2.02 o 2 3 1 3771.22 3865.23 19.73 o 1 4 1 50.18 54.47 0.75 o 3 4 1 1123.88 1181.43 7.16 o 0 5 1 5.21 5.25 0.34 o 2 5 1 62.36 59.08 0.78 o 4 5 1 771.33 722.13 4.58 o 1 6 1 118.66 114.36 1.13 o 3 6 1 136.84 131.69 2.30 o 5 6 1 542.57 513.26 5.36 o 0 7 1 172.25 180.28 2.00 o 2 7 1 72.39 75.96 1.11 o 4 7 1 35.40 36.33 0.72 o 1 8 1 78.58 80.83 1.18 o 3 8 1 5.31 5.20 0.50 o 0 0 2 211.79 187.24 2.58 o 1 1 2 693.72 701.74 6.16 o 0 2 2 43.20 52.31 0.98 o 2 2 2 1909.41 1775.17 14.38 o 1 3 2 9.98 9.01 0.52 o 3 3 2 9.69 9.58 0.42 o 0 4 2 340.47 380.80 5.23 o 2 4 2 27.61 27.82 0.45 o 4 4 2 82.15 75.62 1.13 o 1 5 2 88.05 94.95 0.90 o 3 5 2 5.68 5.68 0.33 o 5 5 2 36.69 37.50 0.95 o 0 6 2 59.46 57.85 1.09 o 2 6 2 74.32 75.68 1.06 o 4 6 2 4.63 3.47 0.37 o 6 6 2 154.42 152.75 2.28 o 1 7 2 15.06 14.18 0.52 o 3 7 2 0.62 0.64 0.29 < 0 8 2 111.97 121.02 1.59 o 2 8 2 24.60 22.02 0.64 o 0 1 3 1590.89 1563.08 14.90 o 1 2 3 829.43 812.55 5.62 o 0 3 3 19.61 21.10 0.72 o 2 3 3 421.65 415.16 3.06 o 1 4 3 1.14 1.14 0.20 o 3 4 3 310.79 308.86 1.76 o 0 5 3 18.50 19.42 0.64 o 2 5 3 15.50 14.71 0.40 o 4 5 3 130.98 127.14 1.17 o 1 6 3 5.01 4.46 0.39 o 3 6 3 89.94 85.45 1.05 o 5 6 3 53.92 55.77 0.87 o 0 7 3 129.54 128.26 2.47 o 2 7 3 36.54 38.48 0.77 o 4 7 3 7.92 7.58 0.38 o 1 8 3 62.39 61.36 1.38 o 0 0 4 203.33 194.91 3.82 o 1 1 4 736.74 750.09 10.40 o 0 2 4 233.78 240.26 2.32 o 2 2 4 1845.50 1848.90 16.21 o 1 3 4 60.63 60.32 0.91 o 3 3 4 5.37 7.48 0.37 o 0 4 4 246.61 258.40 3.25 o 2 4 4 60.07 59.00 0.64 o 4 4 4 175.25 169.91 1.75 o 1 5 4 165.94 171.47 1.24 o 3 5 4 29.58 28.74 0.58 o 5 5 4 62.88 66.26 1.21 o 0 6 4 89.82 89.70 1.96 o 2 6 4 95.92 96.34 1.37 o 4 6 4 9.03 9.46 0.45 o 1 7 4 44.62 43.79 0.85 o 3 7 4 1.51 1.61 0.28 o 0 8 4 195.06 196.47 3.02 o 2 8 4 35.28 35.17 0.94 o 0 1 5 670.30 659.95 4.94 o 1 2 5 250.85 255.43 2.03 o 0 3 5 3.68 4.95 0.61 o 2 3 5 147.47 159.85 1.28 o 1 4 5 18.33 16.93 0.35 o 3 4 5 127.17 117.45 0.96 o 0 5 5 39.84 40.03 0.81 o 2 5 5 22.85 22.77 0.54 o 4 5 5 65.02 63.81 0.98 o 1 6 5 4.28 4.01 0.39 o 3 6 5 58.22 56.23 0.80 o 5 6 5 28.49 30.36 0.56 o 0 7 5 79.62 73.07 1.94 o 2 7 5 26.33 27.54 0.62 o 4 7 5 1.68 2.41 0.25 o 1 8 5 52.44 51.90 1.30 o 0 0 6 765.33 740.18 16.24 o 1 1 6 1032.41 1085.28 16.38 o 0 2 6 1967.02 1994.54 16.09 o 2 2 6 1843.42 2019.22 20.49 o 1 3 6 726.82 786.10 6.86 o 3 3 6 196.98 171.78 1.40 o 0 4 6 0.37 0.96 0.34 < 2 4 6 165.77 160.84 1.08 o 4 4 6 833.09 829.02 5.71 o 1 5 6 351.46 342.88 2.67 o 3 5 6 201.41 214.17 1.70 o 5 5 6 108.23 106.14 1.54 o 0 6 6 623.13 675.50 8.94 o 2 6 6 179.87 174.77 1.78 o 4 6 6 104.71 101.43 1.27 o 1 7 6 582.67 604.55 5.33 o 3 7 6 70.91 70.40 0.94 o 0 8 6 1041.44 1023.93 6.79 o 0 1 7 200.31 222.34 3.21 o 1 2 7 977.19 1100.48 8.17 o 0 3 7 473.46 526.61 4.87 o 2 3 7 152.24 159.91 1.01 o 1 4 7 1155.21 1217.28 4.64 o 3 4 7 1721.70 1744.73 6.76 o 0 5 7 36.50 36.66 1.13 o 2 5 7 2827.95 2844.22 16.52 o 4 5 7 222.77 236.88 1.86 o 1 6 7 889.57 905.91 7.06 o 3 6 7 643.58 649.24 6.27 o 5 6 7 113.46 140.55 1.94 o 0 7 7 70.95 76.65 1.50 o 2 7 7 98.42 97.73 1.36 o 4 7 7 77.51 84.38 2.13 o 1 8 7 185.62 184.05 1.90 o 0 0 8 104.83 123.92 5.95 o 1 1 8 515.16 575.92 6.88 o 0 2 8 1924.62 2212.68 12.87 o 2 2 8 356.33 388.43 2.61 o 1 3 8 1015.31 1114.93 5.10 o 3 3 8 667.48 678.79 5.65 o 0 4 8 1554.39 1617.36 9.10 o 2 4 8 45.89 44.79 0.64 o 4 4 8 196.49 190.66 2.57 o 1 5 8 62.05 60.39 0.83 o 3 5 8 133.70 131.84 1.33 o 5 5 8 99.26 99.94 1.62 o 0 6 8 1047.49 1164.72 12.10 o 2 6 8 507.39 502.62 4.40 o 4 6 8 178.02 182.53 1.65 o 1 7 8 1091.53 1140.97 7.73 o 3 7 8 87.37 97.16 1.78 o 0 1 9 3.40 5.81 1.73 o 1 2 9 59.47 62.27 0.66 o 0 3 9 175.70 180.08 2.22 o 2 3 9 179.83 199.71 1.16 o 1 4 9 162.11 165.89 1.34 o 3 4 9 114.82 100.75 0.95 o 0 5 9 94.70 91.94 1.69 o 2 5 9 141.82 158.67 1.54 o 4 5 9 60.37 54.22 0.98 o 1 6 9 63.34 67.66 0.91 o 3 6 9 41.63 43.97 0.87 o 0 7 9 1.62 1.84 0.37 o 2 7 9 13.28 13.13 0.38 o 0 0 10 74.84 64.41 2.89 o 1 1 10 49.98 49.98 0.84 o 0 2 10 48.28 47.70 0.86 o 2 2 10 244.83 253.56 2.29 o 1 3 10 58.58 62.56 0.66 o 3 3 10 82.50 75.75 1.24 o 0 4 10 447.85 445.46 4.49 o 2 4 10 5.05 4.54 0.38 o 4 4 10 16.71 16.33 0.63 o 1 5 10 15.73 13.51 0.42 o 3 5 10 4.71 4.49 0.30 o 5 5 10 24.43 23.23 0.86 o 0 6 10 50.06 51.28 1.08 o 2 6 10 124.54 125.83 1.17 o 4 6 10 8.94 9.88 0.35 o 1 7 10 52.44 56.49 0.90 o 0 1 11 54.55 57.18 0.95 o 1 2 11 34.99 34.01 0.54 o 0 3 11 248.13 247.47 3.04 o 2 3 11 140.37 151.90 1.48 o 1 4 11 199.42 198.39 1.55 o 3 4 11 88.28 80.27 0.96 o 0 5 11 124.10 118.46 1.69 o 2 5 11 72.51 79.17 1.10 o 4 5 11 37.78 34.70 0.59 o 1 6 11 47.43 49.50 0.72 o 3 6 11 20.57 21.42 0.49 o 0 7 11 6.60 7.63 0.50 o 2 7 11 6.72 7.30 0.58 o 0 0 12 108.92 90.22 3.63 o 1 1 12 6.79 5.91 0.56 o 0 2 12 1.15 1.40 0.31 o 2 2 12 116.93 123.51 1.44 o 1 3 12 2.22 2.22 0.36 o 3 3 12 10.24 9.63 0.48 o 0 4 12 182.61 171.83 1.82 o 2 4 12 0.72 0.31 0.20 < 4 4 12 80.95 81.63 1.22 o 1 5 12 3.98 3.63 0.29 o 3 5 12 1.57 1.45 0.23 o 0 6 12 1.87 2.10 0.32 o 2 6 12 60.75 64.72 0.82 o 0 1 13 235.16 236.43 2.37 o 1 2 13 283.78 285.38 1.86 o 0 3 13 377.26 355.93 3.75 o 2 3 13 402.68 414.64 2.90 o 1 4 13 301.78 275.85 1.76 o 3 4 13 206.48 200.01 1.25 o 0 5 13 218.09 200.18 1.93 o 2 5 13 5.22 5.86 0.36 o 4 5 13 138.04 137.26 1.62 o 1 6 13 27.58 27.32 0.47 o 3 6 13 7.99 10.95 0.57 o 0 0 14 3295.61 3359.72 36.73 o 1 1 14 1567.48 1576.85 10.87 o 0 2 14 159.74 158.81 1.88 o 2 2 14 1047.63 1039.10 8.27 o 1 3 14 161.44 136.44 1.44 o 3 3 14 612.80 669.84 5.62 o 0 4 14 1368.79 1376.21 8.07 o 2 4 14 8.11 7.71 0.32 o 4 4 14 218.76 228.15 3.10 o 1 5 14 349.42 331.25 2.49 o 3 5 14 9.44 7.97 0.41 o 0 6 14 67.37 53.52 2.29 o 2 6 14 55.25 53.24 0.88 o 0 1 15 240.99 234.32 2.36 o 1 2 15 838.77 858.19 5.73 o 0 3 15 39.60 47.87 0.93 o 2 3 15 908.19 840.14 3.67 o 1 4 15 18.33 17.92 0.49 o 3 4 15 257.80 255.27 1.87 o 0 5 15 0.17 0.40 0.28 < 2 5 15 68.22 78.91 1.19 o 0 0 16 913.35 930.16 10.84 o 1 1 16 198.73 198.57 2.31 o 0 2 16 33.93 30.31 0.90 o 2 2 16 20.68 17.39 0.73 o 1 3 16 4.59 3.57 0.28 o 3 3 16 24.72 28.59 0.76 o 0 4 16 0.12 1.09 0.38 < 2 4 16 28.81 25.77 0.53 o 1 5 16 60.70 53.54 0.81 o 0 1 17 12.10 13.39 0.66 o 1 2 17 41.95 39.10 0.68 o 0 3 17 33.79 38.15 1.02 o 2 3 17 39.58 39.79 0.62 o 1 4 17 30.43 31.08 0.58 o 0 0 18 487.55 485.66 8.01 o 1 1 18 95.86 103.82 1.53 o 0 2 18 15.00 15.06 0.54 o 2 2 18 53.49 53.00 1.06 o 1 3 18 2.97 3.08 0.23 o 3 3 18 8.00 9.05 0.65 o 0 4 18 5.02 6.03 0.41 o 0 1 19 7.26 7.02 0.39 o 1 2 19 18.82 18.66 0.38 o 0 3 19 10.15 12.21 0.49 o 0 0 20 134.89 123.66 4.97 o 1 1 20 71.35 85.74 1.19 o 0 2 20 42.33 53.83 1.04 o