# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cub8 in P m -3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 831.50 _exptl_crystal_F_000 1778.00 _reflns_d_resolution_high 0.6204 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' '-y, x, z' 'y, x, -z' 'y, -x, z' '-y, -x, -z' 'y, z, x' '-y, -z, x' 'y, -z, -x' '-y, z, -x' '-z, y, x' '-z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, x, y' '-z, x, -y' '-z, -x, y' 'z, -x, -y' '-x, -z, -y' '-x, z, y' 'x, -z, y' 'x, z, -y' '-x, -y, -z' '-x, y, z' 'x, y, -z' 'x, -y, z' 'y, -x, -z' '-y, -x, z' '-y, x, -z' 'y, x, z' '-y, -z, -x' 'y, z, -x' '-y, z, x' 'y, -z, x' 'z, -y, -x' 'z, y, x' '-z, y, -x' '-z, -y, x' '-z, -x, -y' 'z, -x, y' 'z, x, -y' '-z, x, y' 'x, z, y' 'x, -z, -y' '-x, z, -y' '-x, -z, y' _cell_length_a 8.8180 _cell_length_b 8.8180 _cell_length_c 8.8180 _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 0 1 19.21 -39.24 275.54 o 0 1 1 332.98 410.86 283.83 o 1 1 1 836.83 954.69 664.50 o 0 0 2 3747.62 5093.98 579.42 o 0 1 2 635.44 805.49 350.94 o 1 1 2 52.57 -503.50 503.50 o 0 2 2 4055.76 3943.10 515.67 o 1 2 2 6437.74 6596.19 741.99 o 2 2 2 219366.20 228312.42 4758.92 o 0 0 3 118600.89 134097.13 4696.21 o 0 1 3 2439.70 3137.58 350.32 o 1 1 3 73739.23 76310.29 2872.33 o 0 2 3 7375.16 8229.76 763.65 o 1 2 3 23592.67 24467.72 2375.24 o 2 2 3 224912.47 215753.56 3718.21 o 0 3 3 150860.03 155573.05 6286.76 o 1 3 3 43689.97 42636.26 1201.64 o 2 3 3 5763.43 5884.44 573.27 o 3 3 3 458.85 273.65 880.79 o 0 0 4 691386.13 687653.50 4178.37 o 0 1 4 4948.65 5834.39 535.26 o 1 1 4 10823.71 13001.23 652.76 o 0 2 4 966.62 1401.24 368.64 o 1 2 4 39654.72 39163.05 3235.78 o 2 2 4 5888.74 6435.31 865.01 o 0 3 4 919.95 1378.19 478.11 o 1 3 4 5235.68 4375.92 729.12 o 2 3 4 307.43 723.53 427.43 o 3 3 4 551.34 1201.37 555.59 o 0 4 4 267922.09 269458.75 11426.76 o 1 4 4 2729.40 1526.85 608.28 o 2 4 4 3564.71 2867.99 623.93 o 3 4 4 1187.09 2119.44 899.83 o 4 4 4 202706.98 180345.92 6295.04 o 0 0 5 6122.41 7535.18 573.77 o 0 1 5 7793.40 8729.21 442.22 o 1 1 5 232.17 489.73 589.44 o 0 2 5 367.73 101.82 402.43 o 1 2 5 2416.09 2305.78 578.03 o 2 2 5 6415.95 5770.80 728.60 o 0 3 5 357.23 1169.26 421.31 o 1 3 5 41438.46 41184.57 2799.67 o 2 3 5 9079.43 8569.10 537.04 o 3 3 5 29617.26 28186.20 3141.56 o 0 4 5 8746.54 8411.36 772.81 o 1 4 5 29893.62 28036.00 2257.67 o 2 4 5 28544.53 27625.20 1486.77 o 3 4 5 910.84 732.81 450.09 o 4 4 5 994.75 -121.79 671.93 o 0 5 5 26770.25 25919.37 3261.03 o 1 5 5 1855.57 2076.36 1076.21 o 2 5 5 4263.83 4668.12 665.86 o 3 5 5 33429.97 29557.74 1079.82 o 4 5 5 57676.07 52729.62 1472.71 o 5 5 5 5994.03 5607.02 1157.06 o 0 0 6 181862.14 195721.03 2338.89 o 0 1 6 11954.65 13449.99 540.05 o 1 1 6 9074.28 9290.66 946.98 o 0 2 6 99.71 -333.90 461.95 o 1 2 6 36322.39 36852.93 1381.36 o 2 2 6 35235.67 37730.76 2881.40 o 0 3 6 97063.13 97232.06 1961.31 o 1 3 6 225.20 -172.42 488.03 o 2 3 6 56583.81 52341.39 2946.94 o 3 3 6 51668.64 51722.84 2499.27 o 0 4 6 17011.22 17134.89 1378.77 o 1 4 6 3132.78 2327.87 525.67 o 2 4 6 2282.00 2436.04 486.37 o 3 4 6 8231.22 8107.65 528.44 o 4 4 6 728.76 371.94 605.22 o 0 5 6 1965.13 1935.02 507.76 o 1 5 6 5269.54 5354.84 923.49 o 2 5 6 11495.91 10932.28 550.77 o 3 5 6 1847.87 2140.10 426.78 o 4 5 6 1357.76 2048.67 439.70 o 5 5 6 2596.72 2691.35 635.34 o 0 6 6 54188.24 55460.34 1957.70 o 1 6 6 6554.72 6532.34 697.40 o 2 6 6 34991.27 33152.07 2179.36 o 3 6 6 868.86 373.32 609.65 o 4 6 6 1593.06 2498.48 733.56 o 5 6 6 3849.59 3151.28 686.49 o 6 6 6 99524.60 101200.70 4292.78 o 0 0 7 3234.94 3588.69 716.10 o 0 1 7 8714.48 9011.94 557.80 o 1 1 7 7520.09 8603.76 1008.48 o 0 2 7 1358.92 2415.00 473.66 o 1 2 7 329.13 798.05 536.79 o 2 2 7 65317.62 63810.90 1874.88 o 0 3 7 1547.88 2469.45 472.64 o 1 3 7 33647.69 32676.62 1109.51 o 2 3 7 9594.82 9205.44 567.00 o 3 3 7 23942.13 23127.27 2511.66 o 0 4 7 99.64 -48.68 442.58 o 1 4 7 2924.98 2923.64 476.90 o 2 4 7 7676.11 8202.76 523.71 o 3 4 7 6562.66 6506.11 501.48 o 4 4 7 1521.77 1530.64 640.55 o 0 5 7 6441.88 6148.19 519.51 o 1 5 7 2109.00 1772.71 472.55 o 2 5 7 537.34 682.64 429.51 o 3 5 7 16326.98 16067.80 611.29 o 4 5 7 208.31 75.14 446.65 o 5 5 7 1048.34 1322.02 901.58 o 0 6 7 10035.01 10052.19 778.15 o 1 6 7 3332.53 2944.48 483.66 o 2 6 7 51904.02 45756.65 2112.97 o 3 6 7 1246.35 1374.12 449.11 o 4 6 7 864.79 758.97 530.67 o 5 6 7 3373.37 3313.36 499.52 o 6 6 7 10620.14 11857.58 892.78 o 0 7 7 3347.11 2732.97 1157.59 o 1 7 7 12377.67 11677.33 1025.92 o 2 7 7 1716.83 873.26 632.38 o 3 7 7 36321.65 35487.77 1254.22 o 4 7 7 4903.93 3392.48 737.15 o 5 7 7 2327.13 2739.66 709.21 o 6 7 7 382.41 1168.46 709.55 o 7 7 7 28001.79 29786.05 2276.82 o 0 0 8 127175.56 132792.67 4064.56 o 0 1 8 11095.83 11081.75 648.75 o 1 1 8 10035.24 10786.18 758.33 o 0 2 8 20.81 -168.22 431.00 o 1 2 8 16030.97 14774.00 606.99 o 2 2 8 8325.54 8600.45 1075.31 o 0 3 8 4730.18 5200.90 563.53 o 1 3 8 3466.95 2831.71 462.96 o 2 3 8 5207.42 4963.38 495.47 o 3 3 8 4429.21 3761.64 679.10 o 0 4 8 76349.91 73519.03 1433.22 o 1 4 8 1037.89 536.89 453.54 o 2 4 8 8443.32 8290.42 613.02 o 3 4 8 4112.51 3828.76 498.05 o 4 4 8 95531.13 87373.40 2354.51 o 0 5 8 15878.40 15460.35 616.05 o 1 5 8 21977.66 20751.00 1025.39 o 2 5 8 22242.74 20039.33 1563.22 o 3 5 8 245.23 -70.50 481.12 o 4 5 8 405.80 474.90 436.24 o 5 5 8 34700.47 33649.24 1586.84 o 0 6 8 715.58 650.35 444.31 o 1 6 8 175.88 784.23 426.78 o 2 6 8 1301.02 1626.81 439.85 o 3 6 8 1221.87 1058.36 470.55 o 4 6 8 11.48 -480.61 480.61 o 5 6 8 34.60 215.47 493.52 o 6 6 8 234.90 307.13 720.03 o 0 7 8 998.69 506.53 467.67 o 1 7 8 44.86 -450.74 450.74 o 2 7 8 664.92 252.84 450.10 o 3 7 8 8373.38 7942.33 583.60 o 4 7 8 1095.03 802.75 730.85 o 5 7 8 1195.66 2251.39 509.93 o 6 7 8 947.68 679.89 507.72 o 7 7 8 2919.05 4388.39 802.67 o 0 8 8 35375.08 35787.55 2960.81 o 1 8 8 1719.08 769.74 751.29 o 2 8 8 9682.80 10322.41 864.07 o 3 8 8 6172.03 7147.83 769.29 o 4 8 8 63165.12 60048.70 2471.61 o 5 8 8 1964.92 1969.46 746.13 o 6 8 8 75.07 261.87 701.10 o 7 8 8 616.02 -592.71 793.75 o 8 8 8 45458.65 49496.15 4028.48 o 0 0 9 19687.34 18634.70 1333.75 o 0 1 9 16941.23 16823.20 630.35 o 1 1 9 5157.78 6113.02 755.02 o 0 2 9 2059.89 2040.70 439.62 o 1 2 9 7503.55 7322.46 510.98 o 2 2 9 567.33 353.66 694.81 o 0 3 9 49877.45 48206.27 1871.28 o 1 3 9 3278.80 3070.54 486.15 o 2 3 9 1892.15 1767.89 454.59 o 3 3 9 8839.81 8961.59 1488.86 o 0 4 9 119.02 -352.79 605.99 o 1 4 9 4065.72 4294.74 486.20 o 2 4 9 2016.65 1993.82 453.84 o 3 4 9 3274.51 3722.00 604.50 o 4 4 9 1809.75 1631.58 1389.71 o 0 5 9 22099.82 22575.07 926.54 o 1 5 9 4927.16 4371.87 591.31 o 2 5 9 5810.06 5643.42 661.07 o 3 5 9 7731.15 8361.22 566.40 o 4 5 9 10461.70 10133.60 602.51 o 5 5 9 3588.25 3066.11 827.30 o 0 6 9 40753.25 37124.57 1455.12 o 1 6 9 368.37 576.52 466.35 o 2 6 9 121.19 427.65 491.99 o 3 6 9 11775.19 11708.39 640.21 o 4 6 9 7143.69 7302.35 573.97 o 5 6 9 819.98 1829.79 501.66 o 6 6 9 12445.58 13485.00 1234.35 o 0 7 9 744.12 754.43 475.50 o 1 7 9 2781.79 3230.00 608.82 o 2 7 9 2867.23 2677.70 508.03 o 3 7 9 21.94 922.30 491.85 o 4 7 9 606.30 947.51 796.49 o 5 7 9 3822.80 3871.62 585.29 o 6 7 9 0.04 30.10 772.72 o 7 7 9 732.67 2067.86 712.97 o 0 8 9 7595.17 8701.65 918.19 o 1 8 9 757.57 698.89 497.68 o 2 8 9 312.77 286.65 467.41 o 3 8 9 13.19 538.36 478.20 o 4 8 9 4587.75 4749.41 558.50 o 5 8 9 2726.84 3374.16 540.00 o 6 8 9 97.96 263.58 498.52 o 7 8 9 497.55 171.78 522.74 o 0 9 9 59547.29 60680.36 4627.19 o 1 9 9 671.19 -850.48 917.06 o 2 9 9 1772.68 1936.03 999.24 o 3 9 9 3222.69 3345.21 878.47 o 4 9 9 15731.25 16009.71 1375.87 o 5 9 9 1873.76 2555.50 741.48 o 6 9 9 5352.21 5236.38 917.16 o 0 0 10 45972.63 47118.34 1361.25 o 0 1 10 3373.69 3086.32 489.81 o 1 1 10 0.62 -120.91 581.85 o 0 2 10 786.76 1156.40 442.81 o 1 2 10 1415.55 1270.12 622.25 o 2 2 10 34830.64 34100.93 2001.97 o 0 3 10 11198.70 10418.32 569.39 o 1 3 10 834.42 1370.37 436.00 o 2 3 10 12943.20 12515.54 594.40 o 3 3 10 5748.66 4055.68 731.04 o 0 4 10 7535.68 7509.29 752.79 o 1 4 10 6131.63 6739.41 536.57 o 2 4 10 17.58 353.73 537.38 o 3 4 10 1166.47 755.31 497.38 o 4 4 10 4293.08 3856.01 795.80 o 0 5 10 2402.83 2228.86 490.83 o 1 5 10 517.84 1464.55 460.51 o 2 5 10 10.23 -482.62 482.62 o 3 5 10 1543.52 1352.04 518.99 o 4 5 10 6525.12 7330.82 566.65 o 5 5 10 2820.16 2317.89 804.25 o 0 6 10 6933.01 6681.09 819.10 o 1 6 10 2123.16 1427.45 500.66 o 2 6 10 12206.37 11735.84 635.77 o 3 6 10 298.76 -188.22 483.83 o 4 6 10 51.53 -40.40 491.83 o 5 6 10 785.72 677.62 528.51 o 6 6 10 24777.26 24149.82 1295.85 o 0 7 10 748.86 1174.02 464.36 o 1 7 10 473.86 641.51 465.23 o 2 7 10 7656.22 7971.58 572.39 o 3 7 10 13.03 181.63 937.19 o 4 7 10 884.00 1216.40 520.94 o 5 7 10 518.95 1156.58 512.66 o 6 7 10 5410.22 4784.67 645.89 o 7 7 10 0.03 -156.12 657.46 o 0 8 10 610.39 771.67 442.62 o 1 8 10 2083.63 2525.90 539.05 o 2 8 10 1071.75 848.42 892.25 o 3 8 10 95.96 -476.48 499.13 o 4 8 10 2298.24 2076.79 519.07 o 5 8 10 2523.37 2809.77 509.79 o 6 8 10 67.53 1283.79 438.44 o 0 9 10 10779.57 9394.87 1328.37 o 1 9 10 51.89 13.11 464.96 o 2 9 10 38.43 -61.39 450.25 o 3 9 10 790.12 -17.42 485.97 o 4 9 10 2836.90 3526.03 481.90 o 0 10 10 1482.61 3248.39 670.64 o 1 10 10 100.33 1328.12 692.25 o 0 0 11 884.35 724.47 680.03 o 0 1 11 5970.49 6947.00 555.62 o 1 1 11 755.93 996.78 641.13 o 0 2 11 600.32 620.11 442.91 o 1 2 11 2858.40 2157.02 480.22 o 2 2 11 18986.87 16150.28 931.67 o 0 3 11 4073.85 4522.22 509.38 o 1 3 11 23138.45 22212.65 745.32 o 2 3 11 1887.10 2462.96 469.65 o 3 3 11 32929.27 31512.12 1790.59 o 0 4 11 473.30 1225.36 461.87 o 1 4 11 0.75 -67.60 448.18 o 2 4 11 4448.64 4560.34 522.00 o 3 4 11 6144.90 6317.14 573.15 o 4 4 11 2886.90 2511.80 1116.34 o 0 5 11 3348.73 4218.59 705.60 o 1 5 11 90.22 571.30 446.81 o 2 5 11 4452.25 3885.46 585.06 o 3 5 11 12000.37 11599.47 643.21 o 4 5 11 741.83 1162.32 501.23 o 5 5 11 1022.08 1504.64 699.01 o 0 6 11 217.05 349.64 585.49 o 1 6 11 1380.95 1500.90 494.04 o 2 6 11 36862.95 33314.27 1734.88 o 3 6 11 439.42 1297.35 470.33 o 4 6 11 185.11 584.47 500.05 o 5 6 11 1372.45 1525.88 522.74 o 6 6 11 22033.52 25073.51 2679.37 o 0 7 11 5201.70 5416.37 542.56 o 1 7 11 4834.18 5835.66 780.80 o 2 7 11 960.57 1900.48 490.01 o 3 7 11 25629.88 26342.83 1843.83 o 4 7 11 1007.70 1052.03 755.45 o 5 7 11 617.45 659.38 496.67 o 0 8 11 772.99 1064.23 448.12 o 1 8 11 990.70 1174.71 465.46 o 2 8 11 2509.74 2065.31 507.01 o 3 8 11 4222.55 4971.32 552.84 o 4 8 11 2990.87 2557.67 520.17 o 0 9 11 1174.80 860.38 448.16 o 0 0 12 83965.17 83011.41 3120.29 o 0 1 12 480.69 855.27 605.66 o 1 1 12 718.00 -180.78 665.73 o 0 2 12 44.82 492.25 527.46 o 1 2 12 23.36 73.35 437.44 o 2 2 12 1908.55 2461.92 655.98 o 0 3 12 10628.31 9956.95 592.49 o 1 3 12 430.44 1366.79 439.36 o 2 3 12 1673.50 2120.31 480.28 o 3 3 12 3749.61 5596.44 1388.49 o 0 4 12 27862.63 27476.85 855.89 o 1 4 12 577.26 1384.18 437.20 o 2 4 12 252.84 250.65 466.65 o 3 4 12 86.60 1025.64 481.57 o 4 4 12 15169.95 15170.63 1067.63 o 0 5 12 4269.22 3899.70 698.46 o 1 5 12 53.15 -175.05 469.23 o 2 5 12 191.69 -97.87 482.64 o 3 5 12 186.38 -198.84 496.20 o 4 5 12 1944.81 1028.55 540.39 o 5 5 12 39.75 1067.33 677.34 o 0 6 12 10919.38 12592.55 658.95 o 1 6 12 79.55 97.38 573.13 o 2 6 12 255.33 -152.78 480.68 o 3 6 12 5094.40 5625.89 553.51 o 4 6 12 222.00 37.00 583.77 o 0 7 12 1526.57 2269.14 456.81 o 1 7 12 1779.16 2339.97 636.95 o 2 7 12 1823.74 1258.84 482.60 o 3 7 12 728.29 1306.90 471.76 o 0 0 13 6.15 379.75 727.82 o 0 1 13 4473.32 4221.78 511.67 o 1 1 13 844.93 363.57 635.41 o 0 2 13 903.02 889.33 522.81 o 1 2 13 996.06 265.31 459.38 o 2 2 13 152.02 -521.61 1126.89 o 0 3 13 11495.64 11841.78 620.46 o 1 3 13 1831.55 2040.15 477.41 o 2 3 13 2646.77 2549.63 568.14 o 3 3 13 329.63 -397.35 670.32 o 0 4 13 2863.98 3158.03 488.49 o 1 4 13 3146.02 2447.18 488.61 o 2 4 13 2135.47 1902.08 582.04 o 3 4 13 814.06 1218.92 478.36 o 4 4 13 2087.15 1274.54 1463.85 o 0 5 13 6589.12 7372.63 537.57 o 1 5 13 678.37 773.24 466.13 o 2 5 13 143.99 911.26 638.40 o 0 0 14 7253.76 6918.82 774.70 o 0 1 14 87.57 76.47 424.69 o 1 1 14 2758.75 3449.88 652.71 o 0 2 14 447.96 184.32 431.46 o 1 2 14 615.34 1081.41 431.56 o