# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_pdastebi _shelx_title ' mo_pdaste_1_0m in Fd-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 3113.85 _exptl_crystal_F_000 5656.00 _reflns_d_resolution_high 0.5952 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' _cell_length_a 12.3701 _cell_length_b 12.3701 _cell_length_c 12.3701 _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 15203.12 14023.32 802.50 o 0 2 2 19.72 -235.94 235.94 o 2 2 2 140561.20 151972.20 4114.61 o 1 1 3 31249.56 30066.32 979.41 o 1 3 3 4539.99 4140.50 260.02 o 3 3 3 1036876.56 1070741.50 22439.60 o 2 2 4 229506.91 226545.28 2928.72 o 0 4 4 9696049.00 9843784.00 276755.56 o 2 4 4 292714.88 290503.63 3515.29 o 4 4 4 5667.23 7662.36 1425.56 o 1 1 5 2041746.75 2051730.63 17840.01 o 1 3 5 231.06 -54.70 178.26 o 3 3 5 222545.36 216610.64 2625.07 o 1 5 5 21690.63 22133.65 939.53 o 3 5 5 443754.56 432527.31 5508.55 o 5 5 5 2223544.25 2120045.50 43868.69 o 0 2 6 102220.34 101844.77 1615.88 o 2 2 6 720794.63 713740.13 6221.96 o 2 4 6 33673.24 32952.85 608.96 o 4 4 6 13870.26 13159.73 869.27 o 0 6 6 1071023.63 1075857.88 16125.25 o 2 6 6 699532.13 690610.63 6933.01 o 4 6 6 79394.94 79755.23 1817.99 o 6 6 6 633230.69 615716.06 15688.75 o 1 1 7 68522.87 67703.60 1258.94 o 1 3 7 154620.09 155820.55 1445.27 o 3 3 7 35098.13 35563.46 1372.36 o 1 5 7 4037.87 4736.75 347.37 o 3 5 7 68554.43 68258.48 1070.43 o 5 5 7 251383.75 252795.95 4709.29 o 1 7 7 256732.86 257796.73 3854.13 o 3 7 7 372393.06 364658.06 6070.19 o 5 7 7 58651.85 59117.88 2177.00 o 7 7 7 91630.49 92459.73 4903.84 o 0 0 8 3552955.50 3518828.75 70136.59 o 2 2 8 316732.16 325007.78 3489.82 o 0 4 8 7909.02 8890.75 670.33 o 2 4 8 265886.47 267212.97 2259.30 o 4 4 8 2288555.75 2278815.25 19905.58 o 2 6 8 45574.70 45332.88 1051.28 o 4 6 8 13863.82 12388.70 816.48 o 6 6 8 34229.14 32783.81 1902.33 o 0 8 8 1639591.00 1626197.13 26965.21 o 2 8 8 284735.09 291148.38 4351.44 o 4 8 8 120435.56 120169.38 2883.46 o 6 8 8 21362.29 22982.82 1707.91 o 8 8 8 558607.31 537481.06 15389.83 o 1 1 9 9198.94 8638.41 638.47 o 1 3 9 531047.06 529811.56 4237.56 o 3 3 9 223718.08 227701.22 3040.15 o 1 5 9 663226.06 667629.69 4614.96 o 3 5 9 161166.05 160353.31 1726.00 o 5 5 9 144316.98 141846.83 2881.26 o 1 7 9 810.99 1120.31 458.25 o 3 7 9 152872.75 154404.59 2172.22 o 5 7 9 52317.59 52445.48 1562.91 o 7 7 9 173380.94 162066.16 4084.75 o 1 9 9 289032.63 288437.13 4773.40 o 3 9 9 31908.35 32508.70 2757.61 o 5 9 9 751927.88 732700.56 11166.12 o 7 9 9 156004.86 155951.23 4152.51 o 9 9 9 37365.94 39922.83 4366.56 o 0 2 10 318622.28 329087.50 3968.98 o 2 2 10 1227269.00 1233772.50 10591.05 o 2 4 10 6685.62 7258.34 694.75 o 4 4 10 50839.80 54752.55 1352.82 o 0 6 10 352.90 310.54 526.18 o 2 6 10 616355.31 602075.31 5293.70 o 4 6 10 400147.44 397530.47 3761.90 o 6 6 10 410180.69 402160.16 9356.87 o 2 8 10 729.20 1751.02 628.51 o 4 8 10 45820.45 46703.32 1474.79 o 6 8 10 33774.32 30729.59 1495.72 o 8 8 10 61774.81 58354.10 2872.00 o 0 10 10 770824.56 788539.13 16010.98 o 2 10 10 175221.80 168677.53 5483.59 o 4 10 10 63842.22 66367.27 2730.02 o 6 10 10 282667.94 271159.91 8826.33 o 8 10 10 54768.98 50527.80 3653.93 o 10 10 10 266166.53 268986.38 10887.97 o 1 1 11 34787.39 37461.63 1561.46 o 1 3 11 58935.59 57959.38 1084.76 o 3 3 11 36642.19 42563.34 2140.24 o 1 5 11 127753.49 127258.55 1928.55 o 3 5 11 1014.66 2296.72 747.05 o 5 5 11 1334.71 1058.61 623.07 o 1 7 11 7695.02 7946.25 1025.90 o 3 7 11 235227.52 230264.80 3624.83 o 5 7 11 167389.42 164827.56 2657.47 o 7 7 11 198462.22 188111.52 8277.23 o 1 9 11 20147.97 20244.23 1355.65 o 3 9 11 1203.66 1722.49 595.91 o 5 9 11 58988.02 58084.70 1944.73 o 7 9 11 12033.68 12791.05 1123.06 o 9 9 11 85243.63 82559.16 3318.18 o 1 11 11 244130.97 225842.20 8210.44 o 3 11 11 28417.68 27521.61 2030.54 o 5 11 11 83980.95 81775.77 5365.62 o 7 11 11 32458.73 33553.48 2486.93 o 9 11 11 49290.77 45371.62 2929.17 o 11 11 11 130490.95 120635.98 7400.43 o 0 0 12 109631.13 117800.79 5528.88 o 2 2 12 240452.08 245282.08 3254.14 o 0 4 12 628215.94 637733.56 7790.35 o 2 4 12 31999.64 33274.70 1004.02 o 4 4 12 19353.22 19617.14 1276.56 o 2 6 12 324368.53 331596.44 4591.13 o 4 6 12 3746.82 4185.52 621.19 o 6 6 12 20447.06 17726.84 2099.07 o 0 8 12 214924.28 214511.05 5400.17 o 2 8 12 44420.06 43032.40 2060.99 o 4 8 12 525017.25 524395.81 6283.75 o 6 8 12 4640.77 5293.53 883.78 o 8 8 12 230814.39 232052.75 6427.78 o 2 10 12 1105.20 3299.76 885.26 o 4 10 12 5784.21 6713.88 966.45 o 6 10 12 83003.34 84041.73 2351.98 o 8 10 12 4992.45 5527.34 1022.77 o 10 10 12 74481.42 67215.66 3623.46 o 0 12 12 591934.19 558557.50 17172.63 o 2 12 12 11914.55 8598.77 1492.11 o 4 12 12 414730.47 405215.47 10189.57 o 6 12 12 1461.59 809.56 1870.90 o 8 12 12 45364.32 47977.31 3130.89 o 10 12 12 1545.14 4297.66 1559.68 o 1 1 13 136683.00 140036.44 2692.92 o 1 3 13 12872.06 12747.15 720.28 o 3 3 13 186791.67 192012.14 5202.52 o 1 5 13 200693.61 201679.38 2849.36 o 3 5 13 62844.81 64296.88 2055.67 o 5 5 13 198257.22 202806.72 3740.36 o 1 7 13 144342.53 139938.73 3290.48 o 3 7 13 129107.24 127748.95 2792.36 o 5 7 13 400.27 1182.99 711.80 o 7 7 13 3329.80 6471.77 1661.42 o 1 9 13 78491.48 81350.05 2763.91 o 3 9 13 136641.00 138659.72 3565.94 o 5 9 13 91963.00 93106.10 3090.48 o 7 9 13 11418.36 13320.34 1240.69 o 9 9 13 390457.78 380201.06 7903.61 o 1 11 13 13674.45 15879.71 1451.00 o 3 11 13 5943.28 6157.23 1184.47 o 5 11 13 115408.19 113572.44 3582.99 o 7 11 13 7618.99 9544.26 1740.69 o 9 11 13 1301.16 242.94 947.86 o 11 11 13 3391.70 2066.01 1604.31 o 1 13 13 38232.05 37353.22 2620.88 o 3 13 13 1650.55 240.00 1542.45 o 5 13 13 217550.86 223581.66 7538.24 o 7 13 13 31099.38 35782.85 3576.56 o 9 13 13 6505.05 10691.20 3385.55 o 0 2 14 144522.50 148814.36 2896.78 o 2 2 14 938655.75 979541.75 9574.69 o 2 4 14 101234.49 106658.22 2020.89 o 4 4 14 61901.43 63398.04 2457.10 o 0 6 14 246623.75 242158.17 5022.76 o 2 6 14 389710.16 389825.31 4425.95 o 4 6 14 130594.80 131981.08 2581.87 o 6 6 14 292318.72 295595.13 7689.04 o 2 8 14 14655.83 13728.27 1154.10 o 4 8 14 87796.94 90931.79 2927.82 o 6 8 14 55423.83 52003.71 3044.36 o 8 8 14 90854.54 90149.23 4353.29 o 0 10 14 242751.17 234465.41 6973.81 o 2 10 14 77748.05 77831.35 2916.34 o 4 10 14 248571.28 236933.81 5061.74 o 6 10 14 129038.80 127674.46 4347.65 o 8 10 14 87146.13 87444.34 3293.59 o 10 10 14 239942.14 253975.47 6673.62 o 2 12 14 138.32 1802.76 914.03 o 4 12 14 9547.44 10334.70 1850.38 o 6 12 14 4844.99 3520.53 1376.75 o 8 12 14 21661.56 17654.31 2279.87 o 0 14 14 297973.53 273107.31 11691.85 o 2 14 14 13266.64 9442.85 2265.42 o 4 14 14 184813.52 184209.19 6870.71 o 1 1 15 5194.73 5355.16 872.61 o 1 3 15 32160.92 32495.04 1206.33 o 3 3 15 195628.17 196313.56 4795.24 o 1 5 15 12202.32 11253.57 850.51 o 3 5 15 8952.84 9215.08 956.42 o 5 5 15 96835.20 100835.72 4340.09 o 1 7 15 106865.62 110891.34 2579.45 o 3 7 15 4745.01 5616.39 950.66 o 5 7 15 19751.37 20289.95 1649.16 o 7 7 15 100476.59 106085.27 7042.64 o 1 9 15 73459.45 72981.68 2111.75 o 3 9 15 173.17 304.04 852.92 o 5 9 15 114595.94 121169.16 13061.18 o 7 9 15 1197.89 2252.39 1382.78 o 9 9 15 3075.18 4632.76 2940.02 o 1 11 15 14296.74 14958.72 1204.16 o 3 11 15 40841.01 39558.52 2287.96 o 5 11 15 37715.13 31049.71 3621.86 o 7 11 15 29277.69 28357.74 2756.53 o 1 13 15 27007.34 26088.65 1630.89 o 3 13 15 9248.04 8592.35 1418.47 o 5 13 15 933.97 2138.17 2583.62 o 0 0 16 177026.58 186873.16 6247.03 o 2 2 16 300365.63 303097.16 5202.15 o 0 4 16 3318.66 5402.75 1135.53 o 2 4 16 9211.35 9605.12 951.53 o 4 4 16 230942.13 233732.92 5615.15 o 2 6 16 45259.85 47326.53 1808.00 o 4 6 16 104.55 1272.63 792.66 o 6 6 16 265340.16 278520.28 11869.02 o 0 8 16 308923.22 306533.06 7163.82 o 2 8 16 8624.99 7771.74 1084.82 o 4 8 16 166689.41 163846.41 5226.27 o 6 8 16 103.50 129.09 1534.74 o 8 8 16 83088.53 74784.27 7130.80 o 2 10 16 72392.92 67594.98 2584.26 o 4 10 16 5166.89 3486.36 1375.96 o 6 10 16 15997.33 16032.75 2709.09 o 0 12 16 373547.00 380158.31 7737.33 o 2 12 16 343.34 -149.43 987.18 o 4 12 16 166532.23 163731.70 8917.85 o 1 1 17 31308.95 32214.12 1730.73 o 1 3 17 9945.01 11533.64 968.47 o 3 3 17 44104.21 41316.49 2571.43 o 1 5 17 3646.55 3448.18 861.28 o 3 5 17 977.65 1772.61 793.62 o 5 5 17 130978.97 132583.08 4320.90 o 1 7 17 75489.41 75593.40 2398.45 o 3 7 17 690.86 1742.67 917.99 o 5 7 17 55422.78 58802.38 2714.18 o 7 7 17 30568.83 25573.55 4455.32 o 1 9 17 31196.80 29974.31 1671.39 o 3 9 17 13063.89 11846.99 1644.28 o 5 9 17 51942.07 48023.27 3392.73 o 1 11 17 49480.25 46639.21 3977.33 o 3 11 17 41163.15 36570.70 3590.00 o 0 2 18 36845.40 34577.78 2085.94 o 2 2 18 368669.47 383511.34 6586.22 o 2 4 18 89083.63 90755.08 2385.66 o 4 4 18 15713.09 14583.76 1821.04 o 0 6 18 317003.00 322124.81 6761.83 o 2 6 18 209673.59 216393.42 5817.86 o 4 6 18 30855.13 31354.69 2078.96 o 6 6 18 138238.28 134816.50 8381.45 o 2 8 18 19125.82 18907.09 1915.63 o 4 8 18 15679.91 16187.83 1651.07 o 2 10 18 65614.41 59980.83 6238.72 o 1 1 19 118045.66 124912.58 3838.78 o 1 3 19 9063.61 9490.56 1170.51 o 3 3 19 71923.80 67730.77 3118.07 o 1 5 19 23241.91 23569.83 1479.83 o 3 5 19 27764.12 27015.54 2243.83 o 5 5 19 162240.72 170862.11 9452.70 o 1 7 19 19276.49 17354.29 2078.19 o 3 7 19 55101.46 54265.84 4462.22 o 0 0 20 3230.59 17551.04 4900.04 o 2 2 20 81784.18 76899.52 5011.32 o 0 4 20 218554.64 221498.89 10704.74 o 2 4 20 28244.09 32281.99 2928.74 o 4 4 20 22173.81 21206.17 4455.08 o