# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' R060481 in Fd-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1114.23 _exptl_crystal_F_000 1756.88 _reflns_d_resolution_high 0.5045 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 9.9885 _cell_length_b 9.9885 _cell_length_c 9.9885 _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 26880.96 27174.43 741.97 o 0 2 2 50642.40 50184.77 1360.57 o 2 2 2 246736.09 237863.66 5961.41 o 1 1 3 81905.03 85087.59 973.98 o 1 3 3 11617.39 11844.14 221.29 o 3 3 3 595.53 546.43 85.55 o 0 0 4 925824.25 877941.63 22013.43 o 2 2 4 23481.38 22452.78 297.45 o 0 4 4 1241505.25 1213853.25 10132.50 o 2 4 4 3670.97 3713.55 73.68 o 4 4 4 476906.81 475447.03 6868.87 o 1 1 5 211955.95 216325.47 1650.12 o 1 3 5 12123.16 11947.13 93.83 o 3 3 5 48082.26 46817.46 386.32 o 1 5 5 74911.52 75035.44 486.41 o 3 5 5 116033.41 118105.43 892.50 o 5 5 5 213521.25 214155.08 3221.54 o 0 2 6 10308.44 9662.46 103.44 o 2 2 6 107842.86 110453.63 677.67 o 2 4 6 26915.97 26764.34 156.94 o 4 4 6 2084.69 2203.99 64.49 o 0 6 6 46782.69 46145.89 429.94 o 2 6 6 56528.55 55865.65 388.13 o 4 6 6 64.15 92.23 52.57 o 6 6 6 29644.46 28776.61 835.90 o 1 1 7 7653.53 7507.53 82.18 o 1 3 7 377.55 500.26 23.70 o 3 3 7 52360.98 53134.91 381.04 o 1 5 7 23953.58 23882.83 137.45 o 3 5 7 2465.62 2593.21 51.21 o 5 5 7 2461.41 2561.84 111.80 o 1 7 7 29413.29 29284.51 229.98 o 3 7 7 11457.00 11271.74 230.41 o 5 7 7 1480.46 1415.52 144.58 o 7 7 7 51686.21 50258.43 1870.11 o 0 0 8 700024.44 696643.56 8640.79 o 2 2 8 14852.54 14563.37 125.43 o 0 4 8 279650.19 281452.00 1628.98 o 2 4 8 7635.32 7672.15 74.43 o 4 4 8 432922.78 445793.06 2957.12 o 2 6 8 4109.99 4215.19 64.94 o 4 6 8 4687.85 4643.75 107.35 o 6 6 8 19119.37 18607.90 475.15 o 0 8 8 278411.09 286532.66 2527.86 o 2 8 8 17574.00 17526.93 195.62 o 4 8 8 112091.07 112063.51 1179.81 o 6 8 8 11162.64 11017.38 348.19 o 8 8 8 129111.09 126180.92 3968.56 o 1 1 9 51197.66 49899.94 373.87 o 1 3 9 83087.16 82356.50 403.33 o 3 3 9 9153.83 8865.62 144.67 o 1 5 9 138818.63 140043.36 668.71 o 3 5 9 29052.52 28885.20 194.45 o 5 5 9 72426.72 71638.56 693.32 o 1 7 9 3788.22 3824.51 76.36 o 3 7 9 19267.24 19254.99 195.93 o 5 7 9 29222.30 29590.67 364.44 o 7 7 9 113.89 130.65 160.27 o 1 9 9 46550.35 45745.73 457.45 o 3 9 9 57904.84 57993.90 663.13 o 5 9 9 98876.38 98867.59 1252.11 o 7 9 9 5539.93 5532.02 296.65 o 9 9 9 41881.24 41325.86 1921.08 o 0 2 10 18920.92 18437.97 244.11 o 2 2 10 27542.74 27882.49 314.20 o 2 4 10 1508.20 1603.16 59.50 o 4 4 10 758.20 775.39 67.35 o 0 6 10 2122.44 2144.59 113.90 o 2 6 10 13805.87 13762.47 144.49 o 4 6 10 30765.17 30329.32 225.59 o 6 6 10 6467.07 5903.24 199.73 o 2 8 10 8630.69 8772.00 129.70 o 4 8 10 1829.75 1991.61 91.46 o 6 8 10 506.86 650.56 101.99 o 8 8 10 4589.18 4600.05 293.77 o 0 10 10 39224.25 39396.64 559.58 o 2 10 10 2393.42 2374.07 156.50 o 4 10 10 6216.01 6959.59 226.04 o 6 10 10 789.07 781.78 137.67 o 8 10 10 18619.12 18474.89 482.29 o 10 10 10 66.58 535.38 516.00 o 1 1 11 42.02 122.68 100.23 o 1 3 11 21966.97 22265.37 214.09 o 3 3 11 7529.92 7820.26 185.37 o 1 5 11 3206.01 3372.38 87.34 o 3 5 11 438.80 489.63 51.88 o 5 5 11 3985.47 4088.45 118.46 o 1 7 11 2940.90 2795.10 95.05 o 3 7 11 33183.13 33020.94 260.22 o 5 7 11 5121.80 5250.29 124.20 o 7 7 11 11399.11 11334.70 452.51 o 1 9 11 5596.25 5517.86 124.67 o 3 9 11 27.03 56.42 84.64 o 5 9 11 36.54 54.29 85.58 o 7 9 11 3415.71 3326.85 145.33 o 9 9 11 4595.05 4332.42 523.02 o 1 11 11 11515.29 12016.82 339.02 o 3 11 11 6063.15 6001.72 239.11 o 5 11 11 58.42 -172.85 208.65 o 7 11 11 19457.13 18791.27 383.92 o 9 11 11 4.75 -48.44 178.74 o 11 11 11 5073.08 5339.01 676.07 o 2 2 12 3939.85 4282.59 181.25 o 0 4 12 179489.50 179577.97 1568.97 o 2 4 12 7012.48 6954.85 158.13 o 4 4 12 70291.47 71298.63 832.96 o 2 6 12 5199.71 5146.31 97.30 o 4 6 12 4533.11 4619.79 101.71 o 6 6 12 238.86 351.42 109.64 o 0 8 12 47619.16 48152.90 577.11 o 2 8 12 17395.87 17421.68 217.05 o 4 8 12 88556.54 88670.29 700.11 o 6 8 12 11515.83 11337.85 208.61 o 8 8 12 23884.91 24492.63 466.04 o 2 10 12 768.62 666.06 106.64 o 4 10 12 1922.22 1928.34 151.02 o 6 10 12 6965.22 7226.08 187.16 o 8 10 12 5096.06 5372.31 180.08 o 10 10 12 584.13 594.25 196.13 o 0 12 12 46650.79 48334.93 1531.88 o 2 12 12 19017.04 19372.99 507.57 o 4 12 12 16654.94 16911.54 445.50 o 6 12 12 13028.88 12701.44 646.84 o 8 12 12 27800.48 26493.13 986.32 o 10 12 12 6121.77 6290.98 296.42 o 1 1 13 73868.24 75135.74 1364.24 o 1 3 13 20441.04 20596.83 245.40 o 3 3 13 39474.53 39133.41 929.60 o 1 5 13 35440.12 35178.82 332.83 o 3 5 13 47093.68 47334.18 410.68 o 5 5 13 72129.80 71385.91 768.10 o 1 7 13 24112.16 23727.83 251.86 o 3 7 13 5910.60 5887.78 110.24 o 5 7 13 6150.82 6071.29 133.70 o 7 7 13 13938.24 14584.05 347.24 o 1 9 13 48924.80 49308.54 510.76 o 3 9 13 13614.98 13589.08 303.92 o 5 9 13 29422.65 29404.93 458.77 o 7 9 13 13193.72 12420.68 230.57 o 9 9 13 40369.58 41429.22 675.12 o 1 11 13 1142.84 805.92 161.43 o 3 11 13 8425.80 8695.37 265.65 o 5 11 13 5599.08 6011.66 239.21 o 7 11 13 1605.04 1447.89 183.76 o 9 11 13 269.43 265.09 134.90 o 1 13 13 13390.10 12829.00 617.69 o 3 13 13 16522.10 18087.74 885.23 o 5 13 13 29177.35 29716.88 702.81 o 7 13 13 1933.16 1609.88 284.89 o 0 2 14 203.47 30.82 134.74 o 2 2 14 1381.50 1353.13 149.00 o 2 4 14 7529.10 8158.64 222.29 o 4 4 14 174.09 26.55 167.00 o 0 6 14 22742.64 23127.82 532.42 o 2 6 14 355.01 408.16 75.60 o 4 6 14 2394.42 2322.36 108.72 o 6 6 14 62.94 200.64 180.11 o 2 8 14 246.02 258.69 84.03 o 4 8 14 450.93 452.17 110.38 o 6 8 14 11303.90 10975.10 201.31 o 8 8 14 1204.71 1214.29 224.78 o 0 10 14 8512.09 8378.81 264.82 o 2 10 14 152.00 92.75 115.66 o 4 10 14 23483.70 23121.93 394.62 o 6 10 14 371.91 438.73 131.74 o 8 10 14 3390.62 3515.69 187.88 o 2 12 14 2266.42 2428.49 249.12 o 4 12 14 524.04 431.59 148.22 o 6 12 14 160.45 208.74 142.66 o 0 14 14 22901.68 24501.58 1151.80 o 1 1 15 9918.75 10838.92 445.36 o 1 3 15 1939.81 2219.39 121.35 o 3 3 15 16721.12 17910.09 649.57 o 1 5 15 60.50 11.44 88.78 o 3 5 15 4599.06 4702.09 176.51 o 5 5 15 2748.42 3153.29 231.67 o 1 7 15 9168.55 9546.26 284.74 o 3 7 15 4130.26 4339.78 158.52 o 5 7 15 29.64 25.65 112.13 o 7 7 15 13466.93 13243.96 354.23 o 1 9 15 869.99 656.53 101.63 o 3 9 15 823.36 621.31 136.60 o 5 9 15 345.98 306.88 169.66 o 7 9 15 75.21 47.23 114.61 o 9 9 15 506.20 298.50 147.58 o 1 11 15 536.46 411.41 150.59 o 3 11 15 8108.78 7523.07 253.34 o 5 11 15 989.04 685.30 169.02 o 2 2 16 1947.82 2237.70 615.44 o 0 4 16 18923.37 19597.07 1270.55 o 2 4 16 4273.25 4692.71 195.19 o 4 4 16 41846.23 43076.16 815.15 o 2 6 16 1011.76 921.71 159.45 o 4 6 16 2908.81 2911.58 137.45 o 6 6 16 2350.65 2318.85 272.29 o 0 8 16 32073.05 32112.23 556.00 o 2 8 16 11454.42 11903.36 355.52 o 4 8 16 10569.91 9972.04 428.48 o 6 8 16 7939.75 8891.77 381.22 o 8 8 16 20004.86 19871.54 517.17 o 2 10 16 1419.43 950.99 150.22 o 4 10 16 1351.58 1437.52 253.33 o 6 10 16 76.51 -216.54 216.54 o 1 1 17 17442.09 17253.97 402.62 o 1 3 17 27768.36 27193.23 498.20 o 3 3 17 11367.62 10414.82 467.52 o 1 5 17 31446.21 30309.52 1171.66 o 3 5 17 10742.75 10933.52 271.54 o 5 5 17 16971.32 16775.46 541.93 o 1 7 17 6689.32 6564.01 284.54 o 3 7 17 16707.13 15611.74 739.42 o 5 7 17 12162.01 11769.51 463.26 o 7 7 17 5666.31 5216.76 299.33 o 1 9 17 11051.95 10688.08 334.67 o 3 9 17 14642.56 15113.57 686.15 o 0 2 18 3917.48 3402.71 198.58 o 2 2 18 1523.00 1868.70 219.59 o 2 4 18 36.11 -274.11 274.11 o 4 4 18 19.91 -50.92 160.59 o 0 6 18 2137.35 1982.82 654.24 o 2 6 18 1727.40 1736.39 210.08 o 4 6 18 9786.00 8737.66 447.53 o 2 8 18 2268.67 2179.80 392.07 o 1 1 19 841.96 713.19 173.57 o 1 3 19 4946.94 4877.97 572.97 o 3 3 19 1346.08 1238.19 206.86 o 1 5 19 3308.44 2780.41 486.08 o