# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' W in Pn-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1443.81 _exptl_crystal_F_000 2551.12 _reflns_d_resolution_high 0.7495 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x+1/2, y, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x, y' 'z, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y' '-z+1/2, x, -y+1/2' 'y, z, x' '-y+1/2, z, -x+1/2' 'y, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y, -x, -z' 'y+1/2, -x, z+1/2' '-y, x+1/2, z+1/2' 'x+1/2, z+1/2, -y' '-x, z+1/2, y+1/2' '-x, -z, -y' 'x+1/2, -z, y+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, -y, x+1/2' '-z, y+1/2, x+1/2' '-z, -y, -x' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x-1/2, -y, z-1/2' '-x, y-1/2, z-1/2' '-z, -x, -y' '-z, x-1/2, y-1/2' 'z-1/2, x-1/2, -y' 'z-1/2, -x, y-1/2' '-y, -z, -x' 'y-1/2, -z, x-1/2' '-y, z-1/2, x-1/2' 'y-1/2, z-1/2, -x' '-y-1/2, -x-1/2, z' 'y, x, z' '-y-1/2, x, -z-1/2' 'y, -x-1/2, -z-1/2' '-x-1/2, -z-1/2, y' 'x, -z-1/2, -y-1/2' 'x, z, y' '-x-1/2, z, -y-1/2' '-z-1/2, -y-1/2, x' '-z-1/2, y, -x-1/2' 'z, -y-1/2, -x-1/2' 'z, y, x' _cell_length_a 11.5621 _cell_length_b 11.5621 _cell_length_c 11.5621 _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 1 1 96103.59 100802.43 4035.11 o 1 1 1 11178.86 15668.15 529.87 o 0 0 2 167952.11 189049.23 4981.10 o 1 1 2 33557.02 37792.08 842.56 o 0 2 2 224748.34 227083.31 9151.52 o 1 2 2 2624.99 3207.79 156.88 o 2 2 2 2084580.75 2111978.75 87440.48 o 0 1 3 62921.58 68398.73 961.70 o 1 1 3 564.79 1376.72 138.29 o 1 2 3 12844.54 13505.54 206.28 o 2 2 3 494.38 618.39 132.84 o 0 3 3 87557.38 82529.61 2753.55 o 1 3 3 7328.36 6827.47 235.02 o 2 3 3 392272.88 412586.63 8452.21 o 3 3 3 63745.75 65948.87 2299.98 o 0 0 4 1384216.00 1475331.38 38158.27 o 1 1 4 46131.13 50392.46 780.40 o 0 2 4 78226.41 75186.45 1326.27 o 1 2 4 284.35 397.41 103.48 o 2 2 4 4709.60 5242.61 215.67 o 1 3 4 59268.10 63767.90 845.35 o 2 3 4 3431.35 4469.65 161.27 o 3 3 4 18886.94 19227.22 487.22 o 0 4 4 680112.69 699387.81 19439.52 o 1 4 4 26269.30 26358.33 467.34 o 2 4 4 102614.47 106175.85 1736.63 o 3 4 4 31134.82 31667.02 646.30 o 4 4 4 503405.50 539264.25 19190.44 o 0 1 5 192356.63 194740.86 2592.53 o 1 1 5 7589.35 7319.01 278.37 o 1 2 5 85222.21 86012.49 969.21 o 2 2 5 1994.61 2558.78 196.85 o 0 3 5 8168.77 9283.81 321.19 o 1 3 5 4112.66 4338.38 173.27 o 2 3 5 145907.67 150530.66 1953.99 o 3 3 5 1642.26 2027.62 203.25 o 1 4 5 149238.83 148756.52 1883.27 o 2 4 5 1801.15 1930.56 155.33 o 3 4 5 16128.83 16553.75 301.43 o 4 4 5 10.60 95.28 192.83 o 0 5 5 1106736.75 1151590.00 24615.72 o 1 5 5 17877.86 17876.06 449.26 o 2 5 5 89443.78 87727.68 1375.14 o 3 5 5 7634.85 7377.25 363.45 o 4 5 5 500492.25 493986.16 11335.02 o 5 5 5 6112.71 5927.30 713.15 o 0 0 6 26713.01 27963.96 999.57 o 1 1 6 12874.37 14647.69 377.73 o 0 2 6 114562.17 114565.62 1713.53 o 1 2 6 9493.88 10149.11 237.66 o 2 2 6 387497.13 413998.09 6293.42 o 1 3 6 280.01 767.66 141.57 o 2 3 6 2869.64 2897.51 178.14 o 3 3 6 114517.07 116484.95 2306.48 o 0 4 6 22836.32 23086.78 529.63 o 1 4 6 1277.39 1307.33 160.29 o 2 4 6 28535.96 27384.02 403.96 o 3 4 6 1381.64 1615.65 181.39 o 4 4 6 3806.41 4873.69 366.99 o 1 5 6 2515.93 2784.02 225.07 o 2 5 6 7551.75 7534.94 280.67 o 3 5 6 51083.67 47895.77 875.77 o 4 5 6 1417.40 1525.79 208.78 o 5 5 6 50.23 719.24 299.45 o 0 6 6 1097.33 1910.41 454.06 o 1 6 6 83215.96 78576.32 1212.59 o 2 6 6 80299.94 79691.97 1426.13 o 3 6 6 11156.19 10615.09 537.65 o 4 6 6 5314.69 5403.06 471.90 o 5 6 6 20408.68 17023.50 748.20 o 6 6 6 7626.41 9819.19 1217.32 o 0 1 7 170356.33 171748.17 2207.96 o 1 1 7 16776.57 16358.99 426.35 o 1 2 7 38898.80 39220.96 485.13 o 2 2 7 2661.05 2974.91 306.34 o 0 3 7 137053.52 130775.69 3191.21 o 1 3 7 10196.15 9373.32 287.93 o 2 3 7 565968.88 536962.88 11256.28 o 3 3 7 8766.65 8653.52 416.26 o 1 4 7 82600.16 78583.63 1345.70 o 2 4 7 789.99 934.99 202.45 o 3 4 7 28240.36 23859.37 666.20 o 4 4 7 3724.24 3763.70 406.33 o 0 5 7 154824.77 152549.00 2524.71 o 1 5 7 4936.16 5446.19 291.94 o 2 5 7 53604.84 50598.40 880.77 o 3 5 7 1518.41 1535.02 234.99 o 4 5 7 83764.71 77548.95 1117.64 o 5 5 7 1388.61 1516.45 394.45 o 1 6 7 1713.29 2443.30 262.32 o 2 6 7 1240.00 1495.40 256.02 o 3 6 7 135828.61 129802.09 2183.02 o 4 6 7 6820.12 7390.47 387.97 o 5 6 7 67292.87 63243.33 1114.30 o 6 6 7 5001.61 5757.88 598.69 o 0 7 7 50401.40 49764.63 2167.25 o 1 7 7 6765.08 6101.43 516.14 o 2 7 7 727255.00 665958.88 21482.71 o 3 7 7 8.23 509.42 355.67 o 4 7 7 12178.47 12556.63 697.05 o 5 7 7 249.77 639.03 407.27 o 6 7 7 183201.86 172209.09 4020.43 o 7 7 7 4.34 390.17 826.53 o 0 0 8 127066.33 132481.66 3721.37 o 1 1 8 302.57 983.10 288.24 o 0 2 8 93541.26 90841.95 1698.10 o 1 2 8 3483.34 3334.00 258.03 o 2 2 8 172014.11 159284.17 4467.35 o 1 3 8 1230.26 1423.67 222.60 o 2 3 8 5323.66 4963.64 308.68 o 3 3 8 7748.48 8328.24 527.82 o 0 4 8 33433.98 32388.54 1072.64 o 1 4 8 27978.74 23542.85 567.01 o 2 4 8 12945.66 11554.73 398.02 o 3 4 8 26283.80 20743.65 522.49 o 4 4 8 12364.39 12810.77 582.79 o 1 5 8 2136.00 2528.87 273.43 o 2 5 8 1479.05 1663.46 258.19 o 3 5 8 23828.77 21117.44 536.69 o 4 5 8 101.04 536.94 252.24 o 5 5 8 50317.89 49681.38 1211.42 o 0 6 8 8481.73 8339.06 575.38 o 1 6 8 84.01 272.59 238.76 o 2 6 8 24417.81 23194.56 671.81 o 3 6 8 6323.74 6465.12 397.63 o 4 6 8 826.14 1396.32 288.97 o 5 6 8 4431.38 4820.36 402.84 o 6 6 8 5302.95 7078.85 680.18 o 1 7 8 382.41 759.84 264.06 o 2 7 8 3307.84 3311.05 336.45 o 3 7 8 33949.26 32805.64 723.88 o 4 7 8 7309.56 7505.76 459.54 o 5 7 8 48816.87 47808.96 910.37 o 6 7 8 5438.57 6057.25 491.22 o 7 7 8 77126.25 73653.40 1847.04 o 0 8 8 71.66 1199.82 647.51 o 1 8 8 47494.14 43395.69 1145.49 o 2 8 8 6421.50 7767.59 696.93 o 3 8 8 67566.63 61137.07 1321.61 o 4 8 8 108.67 1056.44 467.11 o 5 8 8 2690.48 3506.46 601.76 o 6 8 8 615.11 1570.13 543.49 o 7 8 8 14308.96 15010.34 1039.20 o 8 8 8 49.96 426.39 872.59 o 0 1 9 216579.61 203734.70 3668.59 o 1 1 9 23324.86 21159.57 677.88 o 1 2 9 104734.77 100810.48 1256.37 o 2 2 9 2962.44 3138.89 416.74 o 0 3 9 40.99 664.67 338.74 o 1 3 9 21029.82 17930.97 535.10 o 2 3 9 91872.41 83693.62 1411.24 o 3 3 9 2329.35 2217.31 431.99 o 1 4 9 118333.59 113032.68 1628.26 o 2 4 9 2103.29 2132.45 286.84 o 3 4 9 10067.32 9945.89 428.32 o 4 4 9 6798.03 6564.69 578.11 o 0 5 9 606074.44 580136.06 14172.13 o 1 5 9 3606.23 3378.91 318.33 o 2 5 9 45475.22 41281.86 722.31 o 3 5 9 1606.25 1955.51 291.51 o 4 5 9 308667.56 293486.97 4387.88 o 5 5 9 370.70 537.65 426.82 o 1 6 9 2493.18 3042.84 330.77 o 2 6 9 754.40 1055.81 304.83 o 3 6 9 26333.49 27027.84 705.29 o 4 6 9 8178.31 8804.65 509.73 o 5 6 9 4490.51 5826.67 477.35 o 6 6 9 4700.02 4927.78 676.85 o 0 7 9 60480.24 57955.94 1404.74 o 1 7 9 3046.20 3445.55 369.21 o 2 7 9 72468.51 68391.35 1008.45 o 3 7 9 4714.07 5321.25 439.95 o 4 7 9 62833.23 61140.27 1211.61 o 5 7 9 512.83 1032.88 347.57 o 6 7 9 48973.38 49298.23 1116.53 o 7 7 9 150.42 1261.64 567.53 o 1 8 9 236.09 1259.09 339.35 o 2 8 9 1050.03 1424.18 355.46 o 3 8 9 21176.77 21359.38 724.05 o 4 8 9 22144.22 21407.55 757.11 o 5 8 9 19716.57 21975.00 833.28 o 6 8 9 16224.37 15809.36 803.45 o 7 8 9 46120.18 41927.19 1153.97 o 8 8 9 17787.95 17233.68 1189.65 o 0 9 9 467145.13 464998.56 14633.94 o 1 9 9 2428.94 2874.27 584.71 o 2 9 9 29502.05 32396.31 1379.93 o 3 9 9 5433.72 4886.71 722.28 o 4 9 9 273226.94 272858.72 4690.34 o 5 9 9 1158.27 1768.62 657.81 o 6 9 9 6088.14 8726.14 982.78 o 7 9 9 593.87 1534.96 703.92 o 8 9 9 17709.14 18512.30 2105.56 o 0 0 10 457692.97 441787.38 20251.20 o 1 1 10 4348.01 4975.12 542.30 o 0 2 10 48532.59 44272.34 1105.15 o 1 2 10 11149.00 11478.82 467.24 o 2 2 10 672.13 1416.50 405.70 o 1 3 10 7206.51 7562.59 418.45 o 2 3 10 8514.58 9090.90 454.02 o 3 3 10 1981.79 2985.18 475.15 o 0 4 10 213092.73 197346.27 3444.95 o 1 4 10 6766.87 6968.31 408.31 o 2 4 10 19850.05 19327.28 584.03 o 3 4 10 168.61 293.45 269.12 o 4 4 10 97255.92 93856.79 2417.67 o 1 5 10 35925.52 35593.10 752.05 o 2 5 10 7340.96 7840.67 454.93 o 3 5 10 6722.70 7273.59 458.02 o 4 5 10 7859.28 8236.15 499.73 o 5 5 10 135069.02 129004.72 3064.13 o 0 6 10 768.02 1424.43 455.33 o 1 6 10 41059.20 38409.59 822.02 o 2 6 10 3502.08 4064.98 411.90 o 3 6 10 16190.11 17234.25 676.51 o 4 6 10 116.12 522.55 329.57 o 5 6 10 24002.05 24727.45 803.59 o 6 6 10 625.19 650.06 521.50 o 1 7 10 19989.37 20933.13 714.94 o 2 7 10 2198.74 2783.92 377.96 o 3 7 10 3103.44 4073.97 442.63 o 4 7 10 6873.70 6951.34 532.22 o 5 7 10 43921.00 43391.23 1047.49 o 6 7 10 3226.05 4528.69 540.75 o 7 7 10 10.91 856.99 610.23 o 0 8 10 17383.69 19591.83 1036.60 o 1 8 10 1783.74 2978.80 441.16 o 2 8 10 3499.27 4409.27 487.58 o 3 8 10 118.80 814.77 370.99 o 4 8 10 4507.82 6032.38 551.07 o 5 8 10 5073.64 4848.36 542.56 o 6 8 10 285.06 761.95 445.60 o 7 8 10 4886.07 5820.44 642.80 o 8 8 10 584.03 1871.85 1342.09 o 1 9 10 30569.74 32771.31 1011.93 o 2 9 10 199.10 711.81 412.18 o 3 9 10 2573.95 3460.06 514.50 o 4 9 10 1912.87 2420.78 495.33 o 5 9 10 120438.63 114782.02 2380.88 o 6 9 10 2337.12 2998.50 604.01 o 7 9 10 23364.91 22325.18 2746.47 o 0 10 10 56446.21 60620.46 2743.36 o 1 10 10 36684.46 36901.95 1715.11 o 2 10 10 16415.93 17864.43 1273.24 o 3 10 10 19064.41 19102.35 1332.38 o 4 10 10 41969.87 43747.37 2086.62 o 5 10 10 24418.91 26295.62 3463.00 o 6 10 10 38.91 5043.36 3285.91 o 0 1 11 42860.08 41088.12 1112.22 o 1 1 11 32610.45 29991.49 1008.52 o 1 2 11 17129.20 18685.94 655.38 o 2 2 11 1908.91 2612.34 558.19 o 0 3 11 64083.18 58228.47 1314.81 o 1 3 11 9278.37 10085.26 538.28 o 2 3 11 194440.22 184060.67 2526.33 o 3 3 11 4038.88 4056.04 592.65 o 1 4 11 21767.38 23106.14 685.94 o 2 4 11 953.57 938.00 326.34 o 3 4 11 9859.62 10498.74 530.98 o 4 4 11 106.05 766.96 459.44 o 0 5 11 38973.12 40134.37 1198.53 o 1 5 11 13405.50 13905.25 600.61 o 2 5 11 23347.02 25061.14 732.49 o 3 5 11 9679.85 10198.77 554.39 o 4 5 11 24767.58 26217.44 813.17 o 5 5 11 5861.17 6497.43 747.48 o 1 6 11 376.39 1194.06 342.68 o 2 6 11 4002.54 4978.35 455.39 o 3 6 11 37404.53 41210.36 1021.52 o 4 6 11 11023.30 12281.06 660.47 o 5 6 11 20081.35 22017.33 836.87 o 6 6 11 50419.16 48709.95 1586.57 o 0 7 11 49434.45 48506.15 1562.00 o 1 7 11 824.43 782.24 377.06 o 2 7 11 297114.31 290306.09 4473.53 o 3 7 11 2198.46 2639.91 426.94 o 4 7 11 4550.13 5855.21 533.21 o 5 7 11 1098.42 1461.30 440.37 o 6 7 11 75138.70 74279.98 1439.50 o 7 7 11 663.58 912.85 861.87 o 1 8 11 205.56 1062.66 421.07 o 2 8 11 1984.82 2884.95 462.12 o 3 8 11 13085.79 14825.69 767.45 o 4 8 11 548.73 1319.56 444.29 o 5 8 11 11539.98 12563.07 815.43 o 6 8 11 11337.92 10864.76 1138.87 o 7 8 11 32300.00 25820.67 3283.21 o 0 9 11 18150.93 19422.92 1266.98 o 1 9 11 1855.17 2230.89 495.87 o 2 9 11 36036.81 37241.92 1107.08 o 3 9 11 1395.66 2519.50 534.97 o 4 9 11 19100.64 18504.36 1054.19 o 5 9 11 69.41 1769.20 1029.29 o 1 10 11 11288.95 10719.39 1091.19 o 2 10 11 9400.92 9842.16 1165.45 o 3 10 11 1795.99 2138.42 1062.95 o 0 0 12 28484.24 29031.02 2768.00 o 1 1 12 4014.72 5047.62 661.11 o 0 2 12 28491.98 30092.72 1149.27 o 1 2 12 1556.24 2008.57 388.96 o 2 2 12 340913.97 329110.84 5868.54 o 1 3 12 3217.29 3771.42 436.19 o 2 3 12 2322.33 3090.90 420.50 o 3 3 12 99385.22 97397.64 2043.18 o 0 4 12 26413.65 28034.89 1162.62 o 1 4 12 24475.11 24738.03 783.11 o 2 4 12 5248.96 6612.45 522.00 o 3 4 12 18541.68 18913.99 753.66 o 4 4 12 21961.10 21943.89 1210.87 o 1 5 12 31878.92 31392.03 863.10 o 2 5 12 427.18 1332.42 383.38 o 3 5 12 25473.93 26287.53 877.02 o 4 5 12 1780.38 2713.27 451.14 o 5 5 12 26111.60 26885.72 1331.57 o 0 6 12 30163.93 31612.83 1255.18 o 1 6 12 9556.50 11316.58 630.36 o 2 6 12 92954.73 92222.99 1363.17 o 3 6 12 11047.32 11083.63 699.58 o 4 6 12 4038.55 5252.30 551.25 o 5 6 12 98.38 643.87 447.29 o 6 6 12 31593.93 31593.37 1626.33 o 1 7 12 8242.58 9902.03 644.70 o 2 7 12 241.47 977.20 434.03 o 3 7 12 149664.72 144386.31 2259.90 o 4 7 12 3961.72 4557.46 538.66 o 5 7 12 8387.74 8786.52 850.97 o 6 7 12 3157.13 4043.17 1255.29 o 0 8 12 28545.74 29316.21 1474.54 o 1 8 12 24654.89 25319.13 1028.73 o 2 8 12 33865.29 37106.79 1157.49 o 3 8 12 25548.35 26585.57 1199.30 o 4 8 12 9449.40 9928.39 961.49 o 5 8 12 2495.98 3947.78 1340.99 o 1 9 12 22533.54 22933.16 1418.38 o 2 9 12 1770.81 2872.80 907.22 o 3 9 12 27317.17 28639.91 3105.50 o 0 1 13 33235.06 35647.38 1403.94 o 1 1 13 7232.78 7573.06 798.62 o 1 2 13 10746.29 11868.35 657.71 o 2 2 13 106.71 854.24 552.88 o 0 3 13 2486.85 3876.03 671.35 o 1 3 13 27884.88 26849.26 880.34 o 2 3 13 3325.41 4256.28 500.00 o 3 3 13 29347.00 28398.38 1327.23 o 1 4 13 11029.57 14005.70 696.68 o 2 4 13 2483.65 3636.97 467.90 o 3 4 13 3399.11 4055.84 487.62 o 4 4 13 14411.74 14624.03 1129.81 o 0 5 13 121231.52 118774.00 2611.84 o 1 5 13 347.98 1229.47 419.76 o 2 5 13 22098.44 22427.67 895.56 o 3 5 13 1603.06 2408.17 513.83 o 4 5 13 57019.36 54635.01 1310.36 o 5 5 13 451.17 757.85 866.16 o 1 6 13 151.17 939.34 462.11 o 2 6 13 1028.18 1984.02 496.42 o 3 6 13 1272.42 1453.26 527.81 o 4 6 13 6197.58 6295.05 901.28 o 5 6 13 365.95 285.39 1091.18 o 0 7 13 33236.76 35024.27 1946.04 o 1 7 13 4892.87 5574.93 797.51 o 2 7 13 510.51 1350.83 663.24 o 3 7 13 6720.07 8025.50 1088.66 o 4 7 13 19005.19 17595.35 2288.56 o 1 8 13 144.81 1119.83 1060.97 o 2 8 13 3981.08 4963.78 1757.79 o 0 0 14 381061.19 376109.25 16982.11 o 1 1 14 13119.26 14184.31 1074.62 o 0 2 14 12904.10 14297.39 1119.50 o 1 2 14 4656.07 5389.17 562.40 o 2 2 14 47718.40 46215.34 1605.64 o 1 3 14 10855.48 11368.33 730.22 o 2 3 14 736.23 1045.61 452.66 o 3 3 14 38067.92 37077.30 1626.17 o 0 4 14 214201.05 205017.83 4692.02 o 1 4 14 13081.36 13120.89 781.24 o 2 4 14 15404.77 15579.58 873.41 o 3 4 14 6459.65 6084.63 862.95 o 4 4 14 138244.92 119605.73 7024.31 o 1 5 14 62759.45 57368.42 2856.31 o 2 5 14 694.27 1350.84 780.86 o 3 5 14 192.39 -130.54 1745.61 o 0 6 14 6897.43 4593.21 2061.00 o 1 6 14 27613.72 26380.48 2431.35 o 2 6 14 33465.60 37622.89 4685.26 o 1 2 15 329.70 1639.07 1897.59 o 2 2 15 3760.46 5021.69 2650.50 o 0 3 15 5170.92 4834.37 2829.17 o 1 3 15 6158.80 6840.64 2386.47 o 2 3 15 8982.21 13014.09 3565.24 o