# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' crp in F d -3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 373.45 _exptl_crystal_F_000 746.03 _reflns_d_resolution_high 0.4269 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/4, -z+1/4' '-x+3/4, -y+1/4, z+1/2' '-x+3/4, y, -z+3/4' '-y, x+1/4, z+1/4' 'y+3/4, x+1/4, -z+1/2' 'y+3/4, -x, z+3/4' '-y, -x, -z' 'y, z, x' '-y+3/4, -z+1/4, x+1/2' 'y, -z+1/4, -x+1/4' '-y+3/4, z, -x+3/4' '-z, y+1/4, x+1/4' '-z, -y, -x' 'z+3/4, -y, x+3/4' 'z+3/4, y+1/4, -x+1/2' 'z, x, y' '-z+1/4, x+1/2, -y+3/4' '-z+1/4, -x+1/4, y' 'z, -x+3/4, -y+3/4' '-x, -z, -y' '-x, z+3/4, y+3/4' 'x+1/4, -z+1/2, y+3/4' 'x+3/4, z+1/4, -y+1/2' 'x, y+1/2, z+1/2' 'x, -y+3/4, -z+3/4' '-x+3/4, -y+3/4, z+1' '-x+3/4, y+1/2, -z+5/4' '-y, x+3/4, z+3/4' 'y+3/4, x+3/4, -z+1' 'y+3/4, -x+1/2, z+5/4' '-y, -x+1/2, -z+1/2' 'y, z+1/2, x+1/2' '-y+3/4, -z+3/4, x+1' 'y, -z+3/4, -x+3/4' '-y+3/4, z+1/2, -x+5/4' '-z, y+3/4, x+3/4' '-z, -y+1/2, -x+1/2' 'z+3/4, -y+1/2, x+5/4' 'z+3/4, y+3/4, -x+1' 'z, x+1/2, y+1/2' '-z+1/4, x+1, -y+5/4' '-z+1/4, -x+3/4, y+1/2' 'z, -x+5/4, -y+5/4' '-x, -z+1/2, -y+1/2' '-x, z+5/4, y+5/4' 'x+1/4, -z+1, y+5/4' 'x+3/4, z+3/4, -y+1' 'x+1/2, y, z+1/2' 'x+1/2, -y+1/4, -z+3/4' '-x+5/4, -y+1/4, z+1' '-x+5/4, y, -z+5/4' '-y+1/2, x+1/4, z+3/4' 'y+5/4, x+1/4, -z+1' 'y+5/4, -x, z+5/4' '-y+1/2, -x, -z+1/2' 'y+1/2, z, x+1/2' '-y+5/4, -z+1/4, x+1' 'y+1/2, -z+1/4, -x+3/4' '-y+5/4, z, -x+5/4' '-z+1/2, y+1/4, x+3/4' '-z+1/2, -y, -x+1/2' 'z+5/4, -y, x+5/4' 'z+5/4, y+1/4, -x+1' 'z+1/2, x, y+1/2' '-z+3/4, x+1/2, -y+5/4' '-z+3/4, -x+1/4, y+1/2' 'z+1/2, -x+3/4, -y+5/4' '-x+1/2, -z, -y+1/2' '-x+1/2, z+3/4, y+5/4' 'x+3/4, -z+1/2, y+5/4' 'x+5/4, z+1/4, -y+1' 'x+1/2, y+1/2, z' 'x+1/2, -y+3/4, -z+1/4' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y+1/2, -z+3/4' '-y+1/2, x+3/4, z+1/4' 'y+5/4, x+3/4, -z+1/2' 'y+5/4, -x+1/2, z+3/4' '-y+1/2, -x+1/2, -z' 'y+1/2, z+1/2, x' '-y+5/4, -z+3/4, x+1/2' 'y+1/2, -z+3/4, -x+1/4' '-y+5/4, z+1/2, -x+3/4' '-z+1/2, y+3/4, x+1/4' '-z+1/2, -y+1/2, -x' 'z+5/4, -y+1/2, x+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+1/2, x+1/2, y' '-z+3/4, x+1, -y+3/4' '-z+3/4, -x+3/4, y' 'z+1/2, -x+5/4, -y+3/4' '-x+1/2, -z+1/2, -y' '-x+1/2, z+5/4, y+3/4' 'x+3/4, -z+1, y+3/4' 'x+5/4, z+3/4, -y+1/2' '-x, -y, -z' '-x, y-1/4, z-1/4' 'x-3/4, y-1/4, -z-1/2' 'x-3/4, -y, z-3/4' 'y, -x-1/4, -z-1/4' '-y-3/4, -x-1/4, z-1/2' '-y-3/4, x, -z-3/4' 'y, x, z' '-y, -z, -x' 'y-3/4, z-1/4, -x-1/2' '-y, z-1/4, x-1/4' 'y-3/4, -z, x-3/4' 'z, -y-1/4, -x-1/4' 'z, y, x' '-z-3/4, y, -x-3/4' '-z-3/4, -y-1/4, x-1/2' '-z, -x, -y' 'z-1/4, -x-1/2, y-3/4' 'z-1/4, x-1/4, -y' '-z, x-3/4, y-3/4' 'x, z, y' 'x, -z-3/4, -y-3/4' '-x-1/4, z-1/2, -y-3/4' '-x-3/4, -z-1/4, y-1/2' '-x, -y+1/2, -z+1/2' '-x, y+1/4, z+1/4' 'x-3/4, y+1/4, -z' 'x-3/4, -y+1/2, z-1/4' 'y, -x+1/4, -z+1/4' '-y-3/4, -x+1/4, z' '-y-3/4, x+1/2, -z-1/4' 'y, x+1/2, z+1/2' '-y, -z+1/2, -x+1/2' 'y-3/4, z+1/4, -x' '-y, z+1/4, x+1/4' 'y-3/4, -z+1/2, x-1/4' 'z, -y+1/4, -x+1/4' 'z, y+1/2, x+1/2' '-z-3/4, y+1/2, -x-1/4' '-z-3/4, -y+1/4, x' '-z, -x+1/2, -y+1/2' 'z-1/4, -x, y-1/4' 'z-1/4, x+1/4, -y+1/2' '-z, x-1/4, y-1/4' 'x, z+1/2, y+1/2' 'x, -z-1/4, -y-1/4' '-x-1/4, z, -y-1/4' '-x-3/4, -z+1/4, y' '-x+1/2, -y, -z+1/2' '-x+1/2, y-1/4, z+1/4' 'x-1/4, y-1/4, -z' 'x-1/4, -y, z-1/4' 'y+1/2, -x-1/4, -z+1/4' '-y-1/4, -x-1/4, z' '-y-1/4, x, -z-1/4' 'y+1/2, x, z+1/2' '-y+1/2, -z, -x+1/2' 'y-1/4, z-1/4, -x' '-y+1/2, z-1/4, x+1/4' 'y-1/4, -z, x-1/4' 'z+1/2, -y-1/4, -x+1/4' 'z+1/2, y, x+1/2' '-z-1/4, y, -x-1/4' '-z-1/4, -y-1/4, x' '-z+1/2, -x, -y+1/2' 'z+1/4, -x-1/2, y-1/4' 'z+1/4, x-1/4, -y+1/2' '-z+1/2, x-3/4, y-1/4' 'x+1/2, z, y+1/2' 'x+1/2, -z-3/4, -y-1/4' '-x+1/4, z-1/2, -y-1/4' '-x-1/4, -z-1/4, y' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/4, z-1/4' 'x-1/4, y+1/4, -z-1/2' 'x-1/4, -y+1/2, z-3/4' 'y+1/2, -x+1/4, -z-1/4' '-y-1/4, -x+1/4, z-1/2' '-y-1/4, x+1/2, -z-3/4' 'y+1/2, x+1/2, z' '-y+1/2, -z+1/2, -x' 'y-1/4, z+1/4, -x-1/2' '-y+1/2, z+1/4, x-1/4' 'y-1/4, -z+1/2, x-3/4' 'z+1/2, -y+1/4, -x-1/4' 'z+1/2, y+1/2, x' '-z-1/4, y+1/2, -x-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/2, -x+1/2, -y' 'z+1/4, -x, y-3/4' 'z+1/4, x+1/4, -y' '-z+1/2, x-1/4, y-3/4' 'x+1/2, z+1/2, y' 'x+1/2, -z-1/4, -y-3/4' '-x+1/4, z, -y-3/4' '-x-1/4, -z+1/4, y-1/2' _cell_length_a 8.3106 _cell_length_b 8.3106 _cell_length_c 8.3106 _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 1 1 1 7569.87 7723.38 67.67 o 0 2 2 14327.79 16002.44 464.28 o 2 2 2 5572.16 5791.31 118.25 o 1 1 3 38749.16 40927.18 292.90 o 1 3 3 246.71 226.04 11.29 o 3 3 3 15452.75 15444.88 384.76 o 0 0 4 80398.17 80273.36 1042.70 o 2 2 4 8112.31 8495.48 134.13 o 0 4 4 139463.95 138008.88 2500.71 o 2 4 4 88.93 130.20 13.86 o 4 4 4 26517.50 26334.79 1036.20 o 1 1 5 38623.48 38187.83 288.71 o 1 3 5 2206.97 2201.27 14.78 o 3 3 5 18752.01 18447.44 225.50 o 1 5 5 3774.92 3923.41 40.69 o 3 5 5 18559.19 18446.50 258.21 o 5 5 5 18580.26 18355.41 680.13 o 0 2 6 5097.03 5184.90 46.70 o 2 2 6 8893.00 8515.26 86.87 o 2 4 6 4913.16 5014.04 37.78 o 4 4 6 34.66 45.71 9.02 o 0 6 6 4665.43 4769.03 60.17 o 2 6 6 6901.72 7007.96 81.94 o 4 6 6 1661.89 1658.32 34.21 o 6 6 6 5487.70 5475.56 149.39 o 1 1 7 248.26 284.11 6.38 o 1 3 7 9263.71 9129.49 56.05 o 3 3 7 18.63 34.02 4.98 o 1 5 7 10493.89 10728.24 73.40 o 3 5 7 292.03 330.02 8.55 o 5 5 7 736.17 788.90 16.90 o 1 7 7 7.56 69.20 10.04 o 3 7 7 3236.58 3229.97 59.19 o 5 7 7 4632.61 4606.43 84.73 o 7 7 7 51.43 11.70 23.29 o 0 0 8 66912.44 64150.55 1103.48 o 2 2 8 3383.95 3415.45 42.74 o 0 4 8 14146.11 14228.57 154.10 o 2 4 8 112.38 129.40 6.69 o 4 4 8 40428.45 39658.80 113.70 o 2 6 8 1789.75 1785.82 17.63 o 4 6 8 66.24 69.06 9.57 o 6 6 8 1877.71 1798.80 39.68 o 0 8 8 27447.57 27549.04 474.02 o 2 8 8 238.82 253.00 12.76 o 4 8 8 6716.44 6717.95 156.49 o 6 8 8 159.64 174.91 20.14 o 8 8 8 15340.49 15246.82 675.44 o 1 1 9 2261.35 2204.70 16.58 o 1 3 9 11670.99 11286.04 72.88 o 3 3 9 1014.08 984.42 23.28 o 1 5 9 11896.59 11842.35 79.69 o 3 5 9 1478.79 1486.53 18.34 o 5 5 9 2201.20 2155.91 52.62 o 1 7 9 699.28 740.60 10.09 o 3 7 9 5569.91 5458.48 63.95 o 5 7 9 5515.78 5305.61 84.74 o 7 7 9 366.45 395.47 15.26 o 1 9 9 1629.21 1686.16 23.79 o 3 9 9 6056.08 5864.58 107.45 o 5 9 9 6678.73 6832.16 92.23 o 7 9 9 628.19 666.30 13.19 o 9 9 9 1330.20 1375.11 48.87 o 0 2 10 2471.43 2507.35 23.86 o 2 2 10 5565.40 5260.71 60.54 o 2 4 10 1319.56 1310.12 14.04 o 4 4 10 11.56 31.53 9.54 o 0 6 10 632.34 652.57 16.35 o 2 6 10 4671.84 4611.99 42.99 o 4 6 10 1979.82 1930.85 24.02 o 6 6 10 4065.89 4139.41 49.15 o 2 8 10 1180.58 1224.42 21.84 o 4 8 10 28.93 49.57 4.55 o 6 8 10 379.92 377.85 4.68 o 8 8 10 77.68 83.33 4.33 o 0 10 10 1733.01 1834.93 33.56 o 2 10 10 3644.01 3663.99 54.29 o 4 10 10 156.58 162.32 5.30 o 6 10 10 3256.27 3254.23 54.19 o 8 10 10 981.06 980.86 20.37 o 10 10 10 2632.10 2683.32 120.09 o 1 1 11 4095.78 3934.61 29.79 o 1 3 11 14.53 65.25 6.63 o 3 3 11 2449.62 2387.34 35.89 o 1 5 11 178.26 195.01 6.30 o 3 5 11 3360.54 3308.25 31.54 o 5 5 11 3569.11 3405.21 82.22 o 1 7 11 2101.34 2161.52 20.36 o 3 7 11 13.76 33.55 3.65 o 5 7 11 87.84 106.24 3.47 o 7 7 11 977.87 1002.46 22.08 o 1 9 11 3078.84 3121.00 23.53 o 3 9 11 277.26 286.86 4.61 o 5 9 11 305.75 324.20 3.92 o 7 9 11 2220.55 2248.70 31.83 o 9 9 11 2017.82 1979.63 44.59 o 1 11 11 10.74 51.47 7.67 o 3 11 11 919.59 951.30 17.21 o 5 11 11 1505.22 1547.05 23.97 o 7 11 11 12.86 9.79 1.56 o 9 11 11 187.80 195.40 3.21 o 11 11 11 405.01 406.58 15.12 o 0 0 12 6570.80 6097.98 98.85 o 2 2 12 1113.12 1116.75 17.48 o 0 4 12 19851.74 19297.12 194.20 o 2 4 12 97.36 102.57 6.86 o 4 4 12 5052.89 5024.45 50.02 o 2 6 12 935.30 969.52 10.19 o 4 6 12 67.70 78.35 1.73 o 6 6 12 477.08 494.95 7.91 o 0 8 12 3990.38 4055.61 44.72 o 2 8 12 257.92 258.59 3.27 o 4 8 12 11965.04 11974.30 146.11 o 6 8 12 184.71 178.95 2.39 o 8 8 12 2625.90 2690.43 70.11 o 2 10 12 436.87 448.84 5.60 o 4 10 12 34.09 37.43 1.43 o 6 10 12 627.44 639.85 8.86 o 8 10 12 95.33 99.87 1.80 o 10 10 12 115.55 110.83 3.55 o 0 12 12 7745.00 7989.07 147.20 o 2 12 12 315.50 306.77 5.34 o 4 12 12 2123.23 2172.63 37.14 o 6 12 12 229.43 225.38 3.18 o 8 12 12 5280.16 5197.48 115.02 o 1 1 13 6561.08 6235.50 48.93 o 1 3 13 1091.27 1037.19 6.89 o 3 3 13 5036.68 4908.72 46.71 o 1 5 13 1355.03 1358.57 9.36 o 3 5 13 4916.25 4914.75 48.75 o 5 5 13 5265.12 5399.78 78.20 o 1 7 13 3811.37 3830.94 28.36 o 3 7 13 628.94 621.26 6.56 o 5 7 13 606.31 630.78 6.66 o 7 7 13 2731.37 2740.77 54.23 o 1 9 13 4083.41 4213.50 31.91 o 3 9 13 776.26 828.30 12.77 o 5 9 13 1051.39 1092.71 12.93 o 7 9 13 2328.13 2316.85 36.24 o 9 9 13 2826.58 2843.85 59.09 o 1 11 13 349.24 365.69 3.62 o 3 11 13 2139.35 2160.53 26.06 o 5 11 13 1822.14 1826.69 21.95 o 7 11 13 332.10 328.69 4.31 o 9 11 13 200.85 217.31 3.38 o 1 13 13 622.59 656.35 6.53 o 3 13 13 2032.95 2021.98 30.90 o 5 13 13 2254.35 2287.91 37.94 o 0 2 14 538.76 553.54 7.08 o 2 2 14 3767.96 3507.29 40.92 o 2 4 14 852.72 878.12 7.62 o 4 4 14 3.55 25.00 5.39 o 0 6 14 1195.65 1266.10 12.35 o 2 6 14 3358.44 3268.24 29.81 o 4 6 14 172.09 176.42 2.52 o 6 6 14 3001.55 3004.13 48.74 o 2 8 14 350.39 362.85 4.70 o 4 8 14 9.78 16.53 2.00 o 6 8 14 707.32 730.94 10.29 o 8 8 14 27.29 32.93 1.17 o 0 10 14 35.28 53.09 2.62 o 2 10 14 2702.73 2711.49 30.08 o 4 10 14 947.81 978.55 11.88 o 6 10 14 2407.26 2398.64 28.26 o 8 10 14 44.82 44.95 1.02 o 2 12 14 338.09 337.57 3.78 o 4 12 14 12.09 15.85 0.79 o 6 12 14 117.99 116.30 1.95 o 1 1 15 30.62 28.40 1.57 o 1 3 15 1375.70 1328.90 8.63 o 3 3 15 3.19 4.32 1.27 o 1 5 15 1613.19 1592.51 10.37 o 3 5 15 62.34 64.34 2.23 o 5 5 15 92.11 90.31 1.78 o 1 7 15 12.63 16.49 0.98 o 3 7 15 806.17 816.94 9.43 o 5 7 15 1226.06 1255.53 15.41 o 7 7 15 4.42 3.60 1.27 o 1 9 15 125.08 128.21 1.47 o 3 9 15 1406.14 1409.70 15.97 o 5 9 15 1228.47 1199.54 14.48 o 7 9 15 143.52 147.27 1.98 o 1 11 15 761.46 789.09 5.94 o 3 11 15 2.74 5.88 0.97 o 5 11 15 68.20 78.13 1.66 o 0 0 16 9262.40 8840.77 159.82 o 2 2 16 471.68 482.62 5.67 o 0 4 16 2461.06 2358.93 22.23 o 2 4 16 69.98 77.63 2.27 o 4 4 16 7559.45 7430.27 99.59 o 2 6 16 349.35 358.42 3.53 o 4 6 16 50.81 51.09 1.14 o 6 6 16 368.96 376.10 3.92 o 0 8 16 6214.83 6316.66 65.47 o 2 8 16 197.05 191.06 1.68 o 4 8 16 1681.04 1695.68 14.78 o 6 8 16 143.48 144.65 1.93 o 2 10 16 281.05 286.11 3.22 o 4 10 16 26.46 31.40 1.19 o 1 1 17 832.06 792.34 5.36 o 1 3 17 2921.87 2851.47 18.39 o 3 3 17 684.19 650.22 8.76 o 1 5 17 2828.30 2831.57 21.05 o 3 5 17 619.68 607.88 4.13 o 5 5 17 708.81 713.14 8.60 o 1 7 17 507.54 501.66 2.37 o 3 7 17 2141.40 2116.15 16.57 o 5 7 17 1798.87 1763.08 17.62 o 1 9 17 530.98 551.58 3.35 o 3 9 17 1752.52 1745.18 16.51 o 0 2 18 423.83 436.47 2.53 o 2 2 18 2603.16 2464.87 21.82 o 2 4 18 193.86 202.35 2.22 o 4 4 18 0.77 2.63 0.77 o 0 6 18 62.56 69.22 2.21 o 2 6 18 2300.23 2253.04 16.33 o 4 6 18 512.58 523.70 4.21 o 1 1 19 705.82 690.81 4.02 o 1 3 19 14.98 13.70 0.69 o 3 3 19 561.52 562.77 5.49 o