# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tmagly' _shelx_refln_list_code 4 _shelx_F_calc_maximum 620.79 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.6310 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z' '-x, y, -z' 'z, x, y' 'y, z, x' '-z, -x, y' '-y, z, -x' 'z, -x, -y' '-y, -z, x' '-z, x, -y' 'y, -z, -x' '-y, -x, -z' 'y, x, -z' 'y, -x, z' '-y, x, z' '-x, -z, -y' '-z, -y, -x' 'x, z, -y' '-z, y, x' 'x, -z, y' 'z, y, -x' '-x, z, y' 'z, -y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x, y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-z, -x+1/2, y+1/2' '-y, z+1/2, -x+1/2' 'z, -x+1/2, -y+1/2' '-y, -z+1/2, x+1/2' '-z, x+1/2, -y+1/2' 'y, -z+1/2, -x+1/2' '-y, -x+1/2, -z+1/2' 'y, x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' '-x, -z+1/2, -y+1/2' '-z, -y+1/2, -x+1/2' 'x, z+1/2, -y+1/2' '-z, y+1/2, x+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' '-x, z+1/2, y+1/2' 'z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y, -z+1/2' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-z+1/2, -x, y+1/2' '-y+1/2, z, -x+1/2' 'z+1/2, -x, -y+1/2' '-y+1/2, -z, x+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' '-x+1/2, -z, -y+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, z, -y+1/2' '-z+1/2, y, x+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' '-x+1/2, z, y+1/2' 'z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-z+1/2, -x+1/2, y' '-y+1/2, z+1/2, -x' 'z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, x' '-z+1/2, x+1/2, -y' 'y+1/2, -z+1/2, -x' '-y+1/2, -x+1/2, -z' 'y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' '-x+1/2, -z+1/2, -y' '-z+1/2, -y+1/2, -x' 'x+1/2, z+1/2, -y' '-z+1/2, y+1/2, x' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' '-x+1/2, z+1/2, y' 'z+1/2, -y+1/2, x' '-x, -y, -z' 'x, y, -z' '-x, y, z' 'x, -y, z' '-z, -x, -y' '-y, -z, -x' 'z, x, -y' 'y, -z, x' '-z, x, y' 'y, z, -x' 'z, -x, y' '-y, z, x' 'y, x, z' '-y, -x, z' '-y, x, -z' 'y, -x, -z' 'x, z, y' 'z, y, x' '-x, -z, y' 'z, -y, -x' '-x, z, -y' '-z, -y, x' 'x, -z, -y' '-z, y, -x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' 'x, -y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'z, x+1/2, -y+1/2' 'y, -z+1/2, x+1/2' '-z, x+1/2, y+1/2' 'y, z+1/2, -x+1/2' 'z, -x+1/2, y+1/2' '-y, z+1/2, x+1/2' 'y, x+1/2, z+1/2' '-y, -x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' 'x, z+1/2, y+1/2' 'z, y+1/2, x+1/2' '-x, -z+1/2, y+1/2' 'z, -y+1/2, -x+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' 'x, -z+1/2, -y+1/2' '-z, y+1/2, -x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z+1/2' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'z+1/2, x, -y+1/2' 'y+1/2, -z, x+1/2' '-z+1/2, x, y+1/2' 'y+1/2, z, -x+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, z, x+1/2' 'y+1/2, x, z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, z, y+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -z, y+1/2' 'z+1/2, -y, -x+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, -z, -y+1/2' '-z+1/2, y, -x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'z+1/2, x+1/2, -y' 'y+1/2, -z+1/2, x' '-z+1/2, x+1/2, y' 'y+1/2, z+1/2, -x' 'z+1/2, -x+1/2, y' '-y+1/2, z+1/2, x' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' 'x+1/2, z+1/2, y' 'z+1/2, y+1/2, x' '-x+1/2, -z+1/2, y' 'z+1/2, -y+1/2, -x' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' 'x+1/2, -z+1/2, -y' '-z+1/2, y+1/2, -x' _cell_length_a 13.8240 _cell_length_b 13.8240 _cell_length_c 13.8240 _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 0 2 2 18145.56 18278.52 307.59 o 1 3 3 178408.47 175448.75 2160.70 o 0 0 4 254917.48 260277.59 6592.96 o 0 2 4 1838.70 1905.38 29.40 o 2 2 4 98981.52 94545.52 1267.46 o 0 4 4 3827.08 4044.34 70.52 o 2 4 4 44049.37 38937.47 502.11 o 1 1 5 67602.16 61969.52 866.06 o 1 3 5 255.64 457.47 14.52 o 3 3 5 67760.50 59461.33 743.87 o 1 5 5 31748.42 29036.08 367.31 o 3 5 5 5536.36 6838.18 351.25 o 5 5 5 30619.61 29701.14 718.41 o 0 2 6 124706.83 122895.37 2006.24 o 2 2 6 299.68 690.13 79.36 o 0 4 6 78987.52 76163.20 984.11 o 2 4 6 914.08 1239.23 20.09 o 4 4 6 1272.42 1018.91 23.57 o 0 6 6 385383.06 401149.09 14373.75 o 2 6 6 46450.41 42642.20 575.41 o 4 6 6 62510.70 64664.67 875.18 o 6 6 6 166787.75 169696.25 3910.03 o 1 1 7 178977.50 191375.33 2740.67 o 1 3 7 34.33 155.44 35.35 o 3 3 7 45980.20 43703.34 494.52 o 1 5 7 61325.11 61039.68 521.84 o 3 5 7 839.91 884.04 20.64 o 5 5 7 32240.87 32701.96 910.93 o 1 7 7 106461.07 111511.71 1456.15 o 3 7 7 1019.44 1120.68 30.45 o 5 7 7 41285.61 40569.85 561.58 o 7 7 7 67893.94 71565.13 1993.48 o 0 0 8 180501.03 202506.31 4886.93 o 0 2 8 3772.16 3741.12 80.65 o 2 2 8 81946.80 82750.84 1013.95 o 0 4 8 246.10 344.94 26.91 o 2 4 8 78121.56 79469.84 705.03 o 4 4 8 37353.07 36898.72 605.05 o 0 6 8 60405.38 61015.77 735.39 o 2 6 8 1507.45 1591.05 23.17 o 4 6 8 757.36 914.97 36.23 o 6 6 8 38686.05 38395.96 583.25 o 0 8 8 14486.56 14634.18 347.13 o 2 8 8 36793.26 37224.27 1569.19 o 4 8 8 25864.44 25962.71 415.51 o 6 8 8 1425.81 1581.52 57.98 o 8 8 8 8189.84 8704.96 334.28 o 1 1 9 261.06 340.08 61.83 o 1 3 9 69699.13 71125.27 739.68 o 3 3 9 157712.58 159649.72 1891.73 o 1 5 9 2156.40 2214.09 50.95 o 3 5 9 45884.43 46303.43 418.22 o 5 5 9 775.23 774.64 31.75 o 1 7 9 240.33 364.70 15.06 o 3 7 9 27926.33 27354.67 301.36 o 5 7 9 579.85 614.60 52.17 o 7 7 9 1367.76 1298.48 58.53 o 1 9 9 28631.90 28508.14 466.42 o 3 9 9 91309.24 91760.72 1669.56 o 5 9 9 24191.83 24308.06 485.27 o 7 9 9 13114.35 12820.52 274.82 o 9 9 9 46067.32 46476.57 1705.94 o 0 0 10 64111.84 62162.18 1641.07 o 0 2 10 7.48 118.88 37.81 o 2 2 10 35926.96 37121.78 558.08 o 0 4 10 21.98 37.13 25.67 o 2 4 10 13626.30 14070.53 232.87 o 4 4 10 7468.01 7167.91 106.05 o 0 6 10 42347.48 41889.88 652.08 o 2 6 10 250.08 305.05 26.70 o 4 6 10 1307.27 1323.61 27.66 o 6 6 10 19853.42 20436.38 319.66 o 0 8 10 491.17 582.94 27.04 o 2 8 10 16371.19 16247.62 203.19 o 4 8 10 19328.16 19508.97 238.42 o 6 8 10 6.45 66.61 20.35 o 8 8 10 10169.60 10491.49 241.45 o 0 10 10 297.93 293.97 44.44 o 2 10 10 11631.67 11516.37 228.82 o 4 10 10 3623.12 3548.28 92.53 o 6 10 10 80.33 75.63 42.78 o 8 10 10 7389.14 7844.39 201.77 o 10 10 10 3314.50 3366.31 214.87 o 1 1 11 22887.58 22121.99 2085.21 o 1 3 11 489.61 528.54 22.67 o 3 3 11 5989.38 5715.88 107.27 o 1 5 11 18857.16 19104.42 259.03 o 3 5 11 5327.48 5495.15 69.19 o 5 5 11 19884.00 20436.20 337.41 o 1 7 11 17856.15 18365.70 215.64 o 3 7 11 5.43 67.18 17.37 o 5 7 11 14648.60 14785.27 185.57 o 7 7 11 11627.46 12087.96 283.58 o 1 9 11 284.44 244.06 19.45 o 3 9 11 9466.32 9636.66 227.32 o 5 9 11 0.62 10.76 28.98 o 7 9 11 123.12 166.81 32.00 o 9 9 11 7151.15 6951.90 178.54 o 1 11 11 10429.27 10549.89 229.30 o 3 11 11 4010.77 3903.06 114.36 o 5 11 11 11816.93 11600.18 296.82 o 7 11 11 7329.68 7248.31 189.04 o 9 11 11 115.32 133.32 61.28 o 11 11 11 7003.23 7106.80 451.53 o 0 0 12 110298.03 117817.01 4251.28 o 0 2 12 19662.18 19493.59 370.77 o 2 2 12 486.38 527.98 28.53 o 0 4 12 26859.68 25353.69 879.15 o 2 4 12 670.61 756.23 51.44 o 4 4 12 6878.66 6781.92 109.12 o 0 6 12 59691.44 49643.02 12202.89 o 2 6 12 20029.27 19921.53 261.85 o 4 6 12 16621.89 16610.26 199.28 o 6 6 12 47216.31 48186.47 861.62 o 0 8 12 14899.90 14886.01 360.65 o 2 8 12 173.50 170.93 40.64 o 4 8 12 49.99 90.93 17.75 o 6 8 12 7611.96 8064.10 139.36 o 8 8 12 13.50 23.74 52.72 o 0 10 12 8495.95 8805.38 214.74 o 2 10 12 669.74 734.26 36.08 o 4 10 12 1114.69 1174.89 48.22 o 6 10 12 8768.49 9199.60 165.98 o 8 10 12 20.88 38.09 37.28 o 10 10 12 759.29 696.19 76.47 o 0 12 12 23730.44 23690.46 845.74 o 2 12 12 7819.18 8463.73 222.78 o 4 12 12 11111.30 11625.41 307.53 o 6 12 12 15903.94 16338.34 419.59 o 8 12 12 4238.86 4439.25 151.09 o 10 12 12 3426.02 3230.88 128.69 o 12 12 12 8896.14 8747.24 468.78 o 1 1 13 23114.40 23422.18 418.55 o 1 3 13 0.35 22.58 15.69 o 3 3 13 5587.45 5000.73 677.88 o 1 5 13 14153.15 14098.60 193.67 o 3 5 13 0.21 61.22 13.66 o 5 5 13 12582.20 12443.27 589.54 o 1 7 13 15595.85 15769.18 247.69 o 3 7 13 219.08 210.61 19.00 o 5 7 13 8389.85 8549.97 188.82 o 7 7 13 11598.28 11668.58 269.97 o 1 9 13 1.08 66.15 41.39 o 3 9 13 5948.01 5976.11 171.34 o 5 9 13 50.72 71.88 63.21 o 7 9 13 138.40 145.04 44.67 o 9 9 13 3836.90 4266.67 146.38 o 1 11 13 6238.54 6168.63 176.56 o 3 11 13 217.90 223.24 66.38 o 5 11 13 6614.87 6648.35 134.92 o 7 11 13 3413.72 3298.98 86.87 o 9 11 13 6.05 -26.77 43.56 o 11 11 13 3475.51 3112.95 173.43 o 1 13 13 3728.96 3739.59 146.93 o 3 13 13 202.80 191.56 59.62 o 5 13 13 2383.55 2558.27 107.69 o 7 13 13 2944.48 2799.29 151.88 o 9 13 13 43.19 85.56 80.32 o 11 13 13 1183.02 1372.59 130.85 o 0 0 14 26971.68 27447.10 964.07 o 0 2 14 1467.88 1518.68 48.96 o 2 2 14 15962.55 16565.95 315.07 o 0 4 14 58.03 79.50 25.53 o 2 4 14 10162.34 10277.06 139.44 o 4 4 14 11145.21 11374.67 210.64 o 0 6 14 17624.32 17466.60 536.50 o 2 6 14 10.98 126.67 46.89 o 4 6 14 7.22 34.56 27.01 o 6 6 14 7778.02 8386.67 203.72 o 0 8 14 1299.40 1184.16 70.81 o 2 8 14 5063.77 5277.47 102.63 o 4 8 14 7058.02 7370.50 143.44 o 6 8 14 641.26 603.25 48.57 o 8 8 14 2421.04 2478.26 115.42 o 0 10 14 18.20 65.05 48.91 o 2 10 14 5094.02 5069.56 218.49 o 4 10 14 3669.52 4176.08 193.20 o 6 10 14 43.80 79.28 43.17 o 8 10 14 1749.06 1824.89 70.01 o 10 10 14 2619.36 2680.95 123.71 o 0 12 14 3189.48 2918.77 131.73 o 2 12 14 4.52 30.32 47.20 o 4 12 14 22.31 100.00 52.24 o 6 12 14 2895.69 2764.70 153.12 o 8 12 14 29.47 4.27 54.39 o 10 12 14 27.32 66.61 82.80 o 0 14 14 427.14 711.61 163.96 o 2 14 14 1822.85 1749.06 125.35 o 4 14 14 1427.97 1380.66 105.74 o 6 14 14 11.76 52.17 75.35 o 8 14 14 334.94 409.90 100.75 o 1 1 15 3.39 162.69 72.32 o 1 3 15 14927.32 15490.44 193.47 o 3 3 15 48640.89 49094.70 753.51 o 1 5 15 807.92 856.63 33.20 o 3 5 15 12824.29 13107.29 226.44 o 5 5 15 1353.88 1289.85 80.62 o 1 7 15 166.24 103.88 28.40 o 3 7 15 7886.37 7800.39 312.48 o 5 7 15 148.22 251.47 54.16 o 7 7 15 469.08 328.48 64.04 o 1 9 15 6013.49 5982.98 205.55 o 3 9 15 24328.90 25143.95 973.08 o 5 9 15 6150.66 6067.40 261.25 o 7 9 15 3141.98 3418.25 152.72 o 9 9 15 11102.39 11950.09 313.57 o 1 11 15 403.36 467.47 57.87 o 3 11 15 4194.84 4549.92 267.23 o 5 11 15 432.11 318.64 52.89 o 7 11 15 103.08 57.31 63.21 o 9 11 15 2452.38 2304.34 82.41 o 11 11 15 113.05 76.46 114.82 o 1 13 15 0.16 131.71 81.18 o 3 13 15 2636.23 2555.92 103.32 o 5 13 15 55.29 65.95 56.00 o 7 13 15 16.95 21.31 62.55 o 9 13 15 1228.28 1239.74 174.33 o 1 15 15 1214.69 1236.35 158.19 o 3 15 15 5946.89 6284.25 394.79 o 5 15 15 1540.50 1187.13 106.57 o 0 0 16 14558.22 14619.90 580.95 o 0 2 16 398.92 322.46 54.93 o 2 2 16 7706.80 7602.09 170.24 o 0 4 16 50.72 82.64 27.72 o 2 4 16 9752.87 9310.27 127.37 o 4 4 16 5746.60 5912.60 147.45 o 0 6 16 6016.56 6110.13 233.48 o 2 6 16 31.05 20.58 28.65 o 4 6 16 193.69 222.20 71.35 o 6 6 16 4608.53 4985.73 180.93 o 0 8 16 33.21 10.72 37.87 o 2 8 16 4699.00 4692.82 180.84 o 4 8 16 4333.03 4224.68 120.82 o 6 8 16 41.54 -7.13 55.80 o 8 8 16 1125.73 1199.50 86.68 o 0 10 16 76.37 65.78 77.55 o 2 10 16 3706.00 3615.00 106.32 o 4 10 16 3658.90 3450.47 108.93 o 6 10 16 0.53 -18.46 60.40 o 8 10 16 2872.86 2639.32 87.40 o 10 10 16 1179.69 1193.70 118.16 o 0 12 16 1790.67 1823.28 146.81 o 2 12 16 45.27 120.12 60.13 o 4 12 16 15.57 -27.48 64.72 o 6 12 16 849.47 865.66 134.85 o 8 12 16 1.09 139.39 71.49 o 0 14 16 2.59 134.01 142.84 o 2 14 16 800.23 723.74 99.27 o 4 14 16 1470.92 1400.51 138.32 o 1 1 17 7166.13 7384.87 177.54 o 1 3 17 231.81 237.74 22.42 o 3 3 17 1136.71 1050.57 44.72 o 1 5 17 5469.95 5493.98 99.92 o 3 5 17 643.56 582.93 43.79 o 5 5 17 4975.35 4916.80 155.18 o 1 7 17 5302.17 5422.51 118.18 o 3 7 17 130.45 195.52 43.64 o 5 7 17 4045.86 4019.99 367.34 o 7 7 17 3568.33 3515.14 164.88 o 1 9 17 6.16 -46.29 46.29 o 3 9 17 1362.47 1275.92 63.00 o 5 9 17 15.33 45.43 101.99 o 7 9 17 30.03 78.89 97.02 o 9 9 17 1042.18 954.88 115.94 o 1 11 17 2510.89 2346.14 98.34 o 3 11 17 450.10 379.75 61.19 o 5 11 17 2623.23 2391.41 110.80 o 7 11 17 1702.76 1651.53 111.24 o 1 13 17 1821.81 1894.12 99.18 o 3 13 17 169.86 295.90 123.54 o 0 0 18 16288.54 18308.54 851.42 o 0 2 18 7380.25 6863.38 167.75 o 2 2 18 419.41 424.56 50.90 o 0 4 18 5673.24 5773.66 153.92 o 2 4 18 1735.86 1585.92 53.49 o 4 4 18 2135.43 1895.22 106.36 o 0 6 18 14028.09 13898.51 591.64 o 2 6 18 4771.88 4901.87 103.81 o 4 6 18 6107.79 5662.53 131.60 o 6 6 18 9235.43 9619.74 276.58 o 0 8 18 2928.07 2881.67 153.64 o 2 8 18 164.97 149.34 63.17 o 4 8 18 122.01 140.64 77.13 o 6 8 18 2900.14 3082.16 128.04 o 8 8 18 0.19 48.85 109.85 o 0 10 18 2752.34 2452.51 148.84 o 2 10 18 351.36 419.61 76.52 o 4 10 18 1070.27 670.70 67.20 o 6 10 18 1806.64 1784.88 107.18 o 0 12 18 5106.34 5127.58 988.35 o 2 12 18 3058.99 2840.63 112.51 o 1 1 19 2079.91 1985.27 84.04 o 1 3 19 20.74 22.75 36.05 o 3 3 19 300.97 294.52 56.78 o 1 5 19 2116.69 2057.04 91.53 o 3 5 19 176.96 190.82 49.73 o 5 5 19 2682.57 2279.46 165.82 o 1 7 19 1339.26 1338.18 86.91 o 3 7 19 33.61 71.20 59.51 o 5 7 19 1126.96 1166.44 99.68 o 7 7 19 1005.27 900.26 111.83 o 1 9 19 4.96 -66.52 66.52 o 3 9 19 698.10 740.41 122.11 o 5 9 19 4.75 61.71 62.83 o 0 2 20 126.77 86.92 100.19 o 2 2 20 1749.98 1527.60 87.43 o 0 4 20 23.59 -15.75 107.37 o 2 4 20 1810.98 1510.26 129.25 o 4 4 20 827.72 884.32 105.44 o 0 6 20 729.70 691.18 147.68 o 2 6 20 11.12 -27.21 55.00 o 4 6 20 66.49 53.11 63.07 o 6 6 20 775.24 516.74 101.16 o 0 8 20 2.01 42.38 81.55 o 2 8 20 1494.08 1168.70 140.57 o 4 8 20 936.67 700.26 82.26 o 1 3 21 2022.75 1815.07 102.03 o 3 3 21 6049.25 6331.60 284.56 o 1 5 21 195.89 89.46 70.38 o 3 5 21 1685.27 1477.91 181.04 o