# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_pdaste _shelx_title ' mo_pdaste_2_0m in Fd-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 3037.82 _exptl_crystal_F_000 5656.00 _reflns_d_resolution_high 0.6206 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 12.3499 _cell_length_b 12.3499 _cell_length_c 12.3499 _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 8635.13 8510.85 279.41 o 0 2 2 81.77 -149.53 149.53 o 2 2 2 90391.52 94443.13 1242.22 o 1 1 3 17378.02 16310.96 539.13 o 1 3 3 12951.74 12650.58 398.36 o 3 3 3 1109101.13 1086462.63 10099.55 o 0 0 4 2244.26 -572.42 572.42 o 2 2 4 228953.33 219104.66 2193.75 o 0 4 4 9228321.00 9301536.00 121180.27 o 2 4 4 309680.03 299387.72 1966.67 o 4 4 4 5959.99 7121.79 1017.40 o 1 1 5 1931598.63 1924112.75 17017.01 o 1 3 5 975.26 792.10 111.44 o 3 3 5 204581.58 199928.77 1802.32 o 1 5 5 32506.92 32636.08 529.88 o 3 5 5 380121.22 380297.69 2505.73 o 5 5 5 2103979.00 2090877.75 34434.19 o 0 2 6 116921.54 118040.87 1232.86 o 2 2 6 640647.44 636658.06 3771.88 o 2 4 6 32882.09 32476.49 456.86 o 4 4 6 12686.08 13376.25 688.02 o 0 6 6 1073279.75 1056386.38 9957.44 o 2 6 6 618766.06 615728.13 3783.04 o 4 6 6 86103.40 89921.85 1192.94 o 6 6 6 564388.63 558936.44 11854.67 o 1 1 7 92711.60 93784.17 894.46 o 1 3 7 172597.61 173741.72 1076.72 o 3 3 7 24339.15 26385.34 930.94 o 1 5 7 492.28 1256.47 122.75 o 3 5 7 56473.00 55816.12 637.47 o 5 5 7 294533.69 304839.63 3181.07 o 1 7 7 248750.77 248280.16 1984.54 o 3 7 7 391463.59 400082.69 3386.61 o 5 7 7 53857.36 55520.38 1480.76 o 7 7 7 76071.54 73426.57 3638.58 o 0 0 8 3274799.25 3369171.00 28655.80 o 2 2 8 311686.91 317223.38 2056.62 o 0 4 8 26464.58 28030.71 569.16 o 2 4 8 275062.69 272426.34 1762.48 o 4 4 8 2163857.50 2170447.75 15597.17 o 2 6 8 40191.19 39539.87 550.55 o 4 6 8 11972.75 12475.76 436.61 o 6 6 8 43250.79 42538.43 1053.64 o 0 8 8 1589247.75 1535943.88 12501.86 o 2 8 8 286462.59 285734.47 2749.86 o 4 8 8 76791.77 76220.38 1712.15 o 6 8 8 18643.08 20270.98 1142.73 o 8 8 8 538059.06 526449.81 10273.62 o 1 1 9 18684.87 19122.54 436.06 o 1 3 9 498684.53 501746.06 2290.60 o 3 3 9 200657.94 200375.53 3140.71 o 1 5 9 591438.25 598144.13 3239.63 o 3 5 9 202208.61 203004.34 1548.92 o 5 5 9 173166.09 169197.16 2342.86 o 1 7 9 13.31 658.70 148.01 o 3 7 9 142121.50 138524.92 1362.02 o 5 7 9 42129.09 41521.13 1136.38 o 7 7 9 150091.33 150863.20 2548.34 o 1 9 9 341782.31 339618.41 2934.61 o 3 9 9 20417.62 20733.57 991.29 o 5 9 9 724438.00 734997.69 8482.90 o 7 9 9 181859.89 184566.53 4810.98 o 9 9 9 45261.94 45008.88 2254.08 o 0 2 10 307489.19 314862.59 2335.85 o 2 2 10 1161392.00 1165949.13 6914.96 o 2 4 10 6054.29 6868.77 347.71 o 4 4 10 60482.73 64388.65 1554.96 o 0 6 10 812.36 1257.35 290.33 o 2 6 10 549088.94 544188.38 3500.26 o 4 6 10 379777.00 376046.97 2575.65 o 6 6 10 354842.59 362058.00 6162.22 o 2 8 10 1150.44 1700.54 295.05 o 4 8 10 53848.95 54765.43 883.64 o 6 8 10 37943.48 37588.09 750.00 o 8 8 10 72261.99 70233.05 2946.28 o 0 10 10 732089.88 719612.13 8134.23 o 2 10 10 131160.53 131499.50 1829.32 o 4 10 10 66470.62 66791.59 2309.88 o 6 10 10 250292.86 242295.11 4710.32 o 8 10 10 48816.93 51099.79 1322.43 o 10 10 10 247704.75 253613.22 6272.86 o 1 1 11 47571.45 49605.66 954.51 o 1 3 11 55302.01 56659.80 726.17 o 3 3 11 39489.26 41592.61 1766.66 o 1 5 11 147530.05 150921.03 1601.57 o 3 5 11 5.78 378.09 199.65 o 5 5 11 41.54 724.38 349.29 o 1 7 11 5932.79 5965.30 350.11 o 3 7 11 229370.02 223936.45 1903.14 o 5 7 11 160444.31 159220.13 1697.43 o 7 7 11 224762.53 224496.77 6131.28 o 1 9 11 14389.05 15036.92 509.47 o 3 9 11 4.81 424.84 197.47 o 5 9 11 63611.49 62149.63 1572.85 o 7 9 11 6362.62 6182.38 710.97 o 9 9 11 86880.94 86212.91 2469.49 o 1 11 11 242951.20 238851.77 2668.99 o 3 11 11 38778.70 38652.88 1214.82 o 5 11 11 73076.03 71523.88 2246.92 o 7 11 11 26017.08 26956.20 1094.12 o 9 11 11 42682.10 44019.04 1175.46 o 11 11 11 154100.30 155840.92 4369.37 o 0 0 12 169325.45 173975.52 5541.55 o 2 2 12 228138.16 233734.25 2494.98 o 0 4 12 572305.81 579125.69 4625.49 o 2 4 12 28762.76 29321.54 684.26 o 4 4 12 5611.25 7561.29 834.70 o 2 6 12 338404.44 340973.91 2939.65 o 4 6 12 3046.13 3410.94 395.92 o 6 6 12 27752.74 27902.61 1276.99 o 0 8 12 178562.94 171822.25 6575.62 o 2 8 12 39025.37 39085.41 927.79 o 4 8 12 517803.00 508015.78 4670.29 o 6 8 12 3454.88 4587.22 397.17 o 8 8 12 182080.64 186163.13 5193.22 o 2 10 12 744.27 1156.82 228.76 o 4 10 12 6324.17 7427.62 561.09 o 6 10 12 92051.77 90994.63 1578.27 o 8 10 12 5039.02 6013.43 640.69 o 10 10 12 76362.19 74359.44 1961.71 o 0 12 12 613004.88 583616.25 11703.25 o 2 12 12 9402.81 8232.72 668.36 o 4 12 12 378387.41 364237.94 4518.90 o 6 12 12 1057.07 919.27 553.97 o 8 12 12 38090.86 38225.49 1749.68 o 10 12 12 1510.20 2256.25 769.74 o 1 1 13 114431.30 112012.84 2291.63 o 1 3 13 5563.13 6443.18 408.30 o 3 3 13 179186.17 181656.53 2464.47 o 1 5 13 248961.19 251810.75 2849.32 o 3 5 13 53796.67 55515.17 1246.12 o 5 5 13 175886.30 175694.53 2841.76 o 1 7 13 143559.44 142988.00 2128.74 o 3 7 13 104855.05 102044.05 1559.54 o 5 7 13 1233.43 1106.84 337.57 o 7 7 13 930.65 1986.63 982.02 o 1 9 13 71155.94 67295.15 1288.05 o 3 9 13 165129.64 162786.78 2568.40 o 5 9 13 110211.87 109479.34 2201.38 o 7 9 13 10511.99 9487.39 532.73 o 9 9 13 398600.69 400820.94 7001.58 o 1 11 13 10296.91 10533.63 680.44 o 3 11 13 3249.49 3926.41 489.42 o 5 11 13 120375.98 116986.68 2857.84 o 7 11 13 2351.91 2333.92 511.19 o 9 11 13 1962.29 2097.15 413.77 o 1 13 13 45985.32 46390.91 1686.52 o 3 13 13 1632.92 1143.76 782.91 o 5 13 13 229909.22 221204.83 4811.71 o 7 13 13 41698.80 42096.40 1988.39 o 0 2 14 152910.97 157143.63 2888.79 o 2 2 14 888990.44 884847.31 10367.97 o 2 4 14 98082.09 98087.49 1776.12 o 4 4 14 69281.13 72677.21 2041.75 o 0 6 14 221896.77 220625.64 3721.71 o 2 6 14 342346.44 334678.81 3337.63 o 4 6 14 142862.86 144563.69 2251.94 o 6 6 14 260123.02 261181.03 4143.64 o 2 8 14 15976.14 17015.68 925.18 o 4 8 14 97134.95 98301.92 1824.15 o 6 8 14 56811.14 56997.36 1574.09 o 8 8 14 96469.66 92091.55 2896.91 o 0 10 14 262823.88 267155.63 4591.39 o 2 10 14 55197.74 55472.27 1300.01 o 4 10 14 236055.78 228340.13 4156.42 o 6 10 14 108920.63 112711.45 2835.74 o 8 10 14 90813.88 92361.14 2082.22 o 10 10 14 240413.66 249433.19 4055.02 o 2 12 14 10.58 876.44 416.67 o 4 12 14 8880.22 9411.33 824.60 o 6 12 14 3889.02 3976.47 633.40 o 0 14 14 297238.44 278432.63 12186.10 o 2 14 14 6178.12 7990.34 1250.86 o 1 1 15 5175.48 5012.33 731.25 o 1 3 15 27260.12 29167.23 1255.93 o 3 3 15 203128.11 202868.59 5387.13 o 1 5 15 7764.06 7956.94 755.28 o 3 5 15 12388.97 11924.27 866.66 o 5 5 15 96608.96 97042.52 3510.41 o 1 7 15 103995.94 103554.28 2055.22 o 3 7 15 2687.08 3394.01 468.78 o 5 7 15 12148.93 11477.49 888.83 o 7 7 15 97784.58 104989.61 3153.93 o 1 9 15 82843.58 80395.84 1904.69 o 3 9 15 1629.57 2710.91 598.11 o 5 9 15 115110.28 112526.19 2513.20 o 7 9 15 3200.71 3606.73 751.02 o 9 9 15 2268.53 2702.66 867.56 o 1 11 15 7437.70 8695.95 692.42 o 3 11 15 35346.11 35482.18 1525.42 o 5 11 15 35162.27 36243.73 1762.74 o 7 11 15 39266.36 40659.02 2073.47 o 1 13 15 23892.31 23035.17 1392.60 o 0 0 16 153236.83 154498.09 6191.58 o 2 2 16 309404.22 310545.94 5388.29 o 0 4 16 1263.52 942.35 1453.15 o 2 4 16 13433.02 13712.82 1092.30 o 4 4 16 216423.83 221542.98 4720.45 o 2 6 16 45978.95 45362.57 1480.03 o 4 6 16 206.62 708.24 519.59 o 6 6 16 284555.56 274346.16 6551.28 o 0 8 16 304380.97 305808.31 4965.64 o 2 8 16 13198.02 15180.34 1318.56 o 4 8 16 145882.56 149193.78 2319.68 o 6 8 16 208.71 72.24 581.13 o 8 8 16 76414.88 80267.11 3709.62 o 2 10 16 76975.12 75059.23 1837.72 o 4 10 16 7210.88 9200.23 1121.67 o 6 10 16 14683.26 15112.95 2097.85 o 1 1 17 48929.70 46294.59 2092.96 o 1 3 17 7495.41 6808.83 971.50 o 3 3 17 27616.16 24539.44 2389.59 o 1 5 17 2019.78 2152.27 1043.53 o 3 5 17 2839.95 3259.12 781.56 o 5 5 17 159309.59 161033.86 4950.14 o 1 7 17 64431.07 64225.92 1808.08 o 3 7 17 92.19 498.43 534.17 o 5 7 17 59645.84 62975.66 2221.12 o 7 7 17 17758.08 13299.55 3052.35 o 1 9 17 38474.43 41312.28 1519.96 o 3 9 17 15025.78 16440.16 1226.30 o 5 9 17 51328.84 51643.06 2645.58 o 0 2 18 36332.25 36573.79 2825.84 o 2 2 18 331303.25 331530.84 8251.67 o 2 4 18 102016.25 104288.46 3724.60 o 4 4 18 15970.25 14171.35 2834.27 o 0 6 18 362351.44 367652.94 9314.67 o 2 6 18 185602.98 184472.72 4023.15 o 4 6 18 29208.96 29315.08 1816.12 o 6 6 18 120302.16 128899.25 5895.45 o 2 8 18 24176.10 24148.59 1499.56 o 1 1 19 116636.77 122862.70 4501.20 o 1 3 19 8126.23 10495.64 1451.50 o 3 3 19 66673.35 61545.75 3440.95 o 1 5 19 22941.01 22226.74 2053.65 o 3 5 19 22051.62 24676.47 2203.61 o