# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 8FTIVI3_0m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 911.41 _exptl_crystal_F_000 3200.00 _reflns_d_resolution_high 0.7496 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 22.1290 _cell_length_b 12.4100 _cell_length_c 19.5010 _cell_angle_alpha 90.000 _cell_angle_beta 105.197 _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 2 0 0 49056.35 44753.23 1836.34 o 4 0 0 337085.78 320845.28 8662.95 o 6 0 0 30248.04 28293.60 856.23 o 8 0 0 159729.61 164596.25 4519.72 o 10 0 0 155961.20 150633.05 4177.50 o 12 0 0 72944.76 81940.51 3055.07 o 14 0 0 32224.15 33175.54 1419.83 o 16 0 0 927.80 1138.21 273.38 o 18 0 0 27704.77 29512.64 1374.80 o 20 0 0 12619.04 13720.91 2496.92 o 22 0 0 2263.25 3111.39 487.80 o 24 0 0 20343.98 16456.05 4155.69 o 26 0 0 15568.36 16156.17 1343.49 o 28 0 0 1144.98 824.99 816.22 o 1 1 0 676.19 -35.90 24.52 o 3 1 0 15997.17 15963.01 405.12 o 5 1 0 13414.58 15755.90 321.68 o 7 1 0 13959.32 12444.10 287.66 o 9 1 0 656.53 1150.07 96.82 o 11 1 0 5971.43 6414.49 253.77 o 13 1 0 12578.50 16543.25 713.84 o 15 1 0 27.51 -89.45 123.49 o 17 1 0 2579.49 2239.77 254.17 o 19 1 0 1559.91 2012.57 270.58 o 21 1 0 2283.74 2949.71 322.79 o 23 1 0 2598.26 2976.20 363.86 o 25 1 0 1096.50 771.88 375.00 o 27 1 0 86.44 -349.64 454.73 o 0 2 0 264296.16 280171.84 9688.02 o 2 2 0 239357.17 246671.19 4954.04 o 4 2 0 18198.93 17589.90 501.58 o 6 2 0 179894.45 187290.56 3606.48 o 8 2 0 164836.63 176105.78 3413.56 o 10 2 0 245.63 546.29 90.35 o 12 2 0 78795.46 76134.20 2622.65 o 14 2 0 47152.74 41636.11 1213.40 o 16 2 0 6300.92 6835.72 376.84 o 18 2 0 40933.59 39869.11 1228.68 o 20 2 0 29112.76 27945.78 964.78 o 22 2 0 1681.62 1522.97 293.41 o 24 2 0 29650.74 32265.92 1881.67 o 26 2 0 13519.86 13103.63 1382.30 o 28 2 0 68.00 -256.99 483.59 o 1 3 0 2866.49 4966.38 329.04 o 3 3 0 70.02 -19.97 45.21 o 5 3 0 30519.54 31727.93 697.18 o 7 3 0 66450.90 68840.39 1453.89 o 9 3 0 22001.53 22401.29 521.25 o 11 3 0 9989.56 13436.31 418.20 o 13 3 0 21218.17 19620.28 661.45 o 15 3 0 2367.34 1695.87 214.96 o 17 3 0 5844.31 4942.48 343.40 o 19 3 0 13798.78 13321.15 601.71 o 21 3 0 1545.96 1703.55 306.94 o 23 3 0 2946.48 2035.40 362.53 o 25 3 0 3351.36 2511.03 525.63 o 27 3 0 644.24 -335.61 498.18 o 0 4 0 82014.73 88528.73 3154.92 o 2 4 0 26374.52 29069.09 607.20 o 4 4 0 3528.43 4078.15 152.44 o 6 4 0 173477.08 172789.38 3345.06 o 8 4 0 160544.00 161817.22 3522.12 o 10 4 0 1068.51 707.44 115.03 o 12 4 0 25586.63 24562.56 771.48 o 14 4 0 33110.26 34968.70 1149.21 o 16 4 0 3925.71 5528.33 380.72 o 18 4 0 60967.51 57418.66 1826.66 o 20 4 0 19252.11 17561.86 726.98 o 22 4 0 1329.76 1015.98 316.95 o 24 4 0 15945.39 16274.60 1078.05 o 26 4 0 8066.14 7813.85 829.48 o 1 5 0 62497.11 70202.59 1464.91 o 3 5 0 5091.88 5560.34 174.17 o 5 5 0 23915.14 25009.66 690.40 o 7 5 0 70412.95 71429.72 1618.86 o 9 5 0 9939.78 10231.10 433.09 o 11 5 0 11989.79 14385.92 477.53 o 13 5 0 49864.86 52465.60 1612.89 o 15 5 0 848.35 126.68 149.04 o 17 5 0 8662.75 8386.13 491.28 o 19 5 0 20586.03 17042.06 779.60 o 21 5 0 4987.19 5029.06 461.17 o 23 5 0 7558.47 7527.62 653.43 o 25 5 0 6577.42 5995.57 737.89 o 27 5 0 949.97 854.63 613.55 o 0 6 0 225177.36 232783.06 5783.34 o 2 6 0 44772.38 49488.52 1075.54 o 4 6 0 86424.39 88227.17 1855.66 o 6 6 0 89581.34 92747.47 2392.56 o 8 6 0 39571.69 40265.70 1132.57 o 10 6 0 1693.55 1395.95 194.74 o 12 6 0 31405.69 29143.13 900.72 o 14 6 0 9150.71 11826.50 501.88 o 16 6 0 585.16 -6.62 168.92 o 18 6 0 28202.46 33192.36 1095.58 o 20 6 0 7484.67 8628.20 868.79 o 22 6 0 314.14 15.87 324.52 o 24 6 0 5829.76 5995.52 725.85 o 26 6 0 6707.03 7937.98 1030.15 o 1 7 0 116520.93 114466.93 2525.74 o 3 7 0 1137.59 1294.95 185.06 o 5 7 0 67731.13 67266.73 1894.19 o 7 7 0 100906.98 101881.59 3237.29 o 9 7 0 5650.29 5674.76 335.21 o 11 7 0 71519.32 64511.63 2509.74 o 13 7 0 29243.58 29846.64 946.39 o 15 7 0 220.09 1235.87 226.54 o 17 7 0 7636.55 7707.34 760.14 o 19 7 0 27147.91 32960.78 1380.84 o 21 7 0 3071.93 2693.03 458.18 o 23 7 0 11050.15 11073.01 931.30 o 25 7 0 13257.76 12809.01 1107.68 o 0 8 0 18607.46 20260.53 927.17 o 2 8 0 12058.64 13695.58 499.00 o 4 8 0 461.90 658.19 149.42 o 6 8 0 7023.59 7693.00 395.12 o 8 8 0 15078.26 13691.12 572.28 o 10 8 0 152.80 119.29 159.68 o 12 8 0 30268.47 30916.30 1070.43 o 14 8 0 5240.34 4753.07 349.00 o 16 8 0 54.44 -22.58 193.08 o 18 8 0 4851.16 4858.41 528.97 o 20 8 0 7343.33 7537.37 782.39 o 22 8 0 15.54 -241.06 379.29 o 24 8 0 3612.94 3615.80 1404.58 o 1 9 0 116008.80 113352.02 3610.40 o 3 9 0 2102.11 2238.13 242.76 o 5 9 0 58332.01 64292.51 1924.54 o 7 9 0 89401.54 91489.63 4230.80 o 9 9 0 9444.27 9468.29 602.23 o 11 9 0 40273.60 41162.09 1521.16 o 13 9 0 52195.79 55442.13 1765.05 o 15 9 0 3576.57 4095.52 393.81 o 17 9 0 9304.83 9640.46 598.96 o 19 9 0 27459.54 30844.82 1581.91 o 21 9 0 1592.93 2014.28 535.54 o 23 9 0 7494.48 8192.07 873.44 o 0 10 0 2450.94 3627.92 481.09 o 2 10 0 4820.63 4493.57 442.11 o 4 10 0 357.25 388.54 193.94 o 6 10 0 3409.44 3957.89 328.49 o 8 10 0 2138.11 2113.00 312.39 o 10 10 0 6929.05 6683.04 886.90 o 12 10 0 1521.86 2750.65 332.34 o 14 10 0 170.83 -257.89 265.06 o 16 10 0 1127.91 462.08 320.54 o 18 10 0 3136.92 2761.56 471.09 o 20 10 0 36.63 -344.51 362.19 o 22 10 0 729.48 517.90 517.82 o 1 11 0 60663.48 60517.40 2416.80 o 3 11 0 4125.38 4008.39 346.20 o 5 11 0 69973.58 70155.55 2137.86 o 7 11 0 56594.97 58423.89 1838.43 o 9 11 0 6355.06 6570.11 687.73 o 11 11 0 18310.18 18641.78 1041.25 o 13 11 0 47933.13 47073.21 2074.75 o 15 11 0 3470.46 3186.06 469.49 o 17 11 0 11217.55 13145.28 842.26 o 19 11 0 22911.33 20422.28 3133.22 o 21 11 0 3069.10 3040.31 658.23 o 0 12 0 7901.49 8655.25 800.49 o 2 12 0 81.21 175.68 260.67 o 4 12 0 64.31 -203.43 205.63 o 6 12 0 40.37 474.67 292.69 o 8 12 0 259.01 507.41 356.65 o 10 12 0 4611.72 5582.80 612.08 o 12 12 0 925.41 1708.53 552.47 o 14 12 0 5.07 195.42 480.80 o 16 12 0 6.12 -204.04 353.57 o 18 12 0 599.92 990.74 481.54 o 1 13 0 60140.39 65137.72 3301.54 o 3 13 0 235.12 78.99 465.45 o 5 13 0 30474.96 31235.58 1828.20 o 7 13 0 47272.75 44286.37 3563.27 o 9 13 0 119.07 311.60 406.33 o 11 13 0 25584.30 26792.92 1439.30 o 13 13 0 18684.89 17425.90 2092.41 o 15 13 0 1080.97 194.11 578.52 o 17 13 0 8431.52 9160.73 891.94 o 0 14 0 9588.23 13805.48 1693.87 o 2 14 0 590.51 959.90 542.36 o 4 14 0 245.52 210.22 520.86 o 6 14 0 5335.31 7118.77 918.06 o 8 14 0 4276.38 3916.35 913.87 o 10 14 0 3514.63 3053.15 619.22 o 12 14 0 6837.54 6943.53 792.66 o 14 14 0 2333.23 1790.11 701.66 o 1 15 0 25938.53 27112.98 1843.04 o 3 15 0 12.73 -310.38 561.61 o 5 15 0 21779.91 19991.33 4809.54 o 7 15 0 17720.03 7995.42 1553.45 o 9 15 0 1409.91 1202.59 719.94 o 11 15 0 5968.81 6041.51 1038.81 o 0 16 0 10036.74 11260.29 1746.53 o 2 16 0 1364.23 1680.08 759.30 o 4 16 0 2511.77 3457.57 862.02 o 6 16 0 7116.47 6928.47 1060.40 o -27 1 1 12649.71 13375.73 1028.11 o -25 1 1 35079.83 34553.63 2684.19 o -23 1 1 7541.89 8290.66 558.43 o -21 1 1 12620.96 10468.92 539.10 o -19 1 1 26570.43 29434.06 980.79 o -17 1 1 6637.98 7029.40 419.00 o -15 1 1 13386.48 13695.51 585.26 o -13 1 1 81990.54 81941.68 2018.11 o -11 1 1 94411.98 97477.72 2339.81 o -9 1 1 50949.95 50695.00 961.41 o -7 1 1 96023.98 95565.05 1789.23 o -5 1 1 21832.06 20182.88 394.33 o -3 1 1 860.56 891.45 60.02 o -1 1 1 489906.09 485088.06 20880.24 o 1 1 1 205470.28 218076.19 4956.21 o 3 1 1 4132.95 4916.00 136.47 o 5 1 1 624315.19 652890.13 12396.86 o 7 1 1 186114.22 190913.83 3365.48 o 9 1 1 15775.19 15971.22 373.42 o 11 1 1 113745.09 101683.72 2155.63 o 13 1 1 112343.46 116916.46 3032.82 o 15 1 1 1100.32 1460.10 207.57 o 17 1 1 32281.94 36469.00 1131.32 o 19 1 1 47039.91 46291.60 1394.64 o 21 1 1 999.61 1527.49 280.17 o 23 1 1 14276.16 15168.04 775.63 o 25 1 1 13159.55 14133.47 1010.17 o 27 1 1 2460.94 1548.32 619.37 o -28 2 1 78.76 -162.99 477.37 o -26 2 1 1125.49 1148.93 407.29 o -24 2 1 1343.05 897.26 351.87 o -22 2 1 994.43 2090.78 303.58 o -20 2 1 2933.06 2629.36 305.61 o -18 2 1 18580.28 21032.93 756.16 o -16 2 1 133.82 3.75 134.45 o -14 2 1 5592.65 4863.30 306.64 o -12 2 1 17645.35 17463.68 649.80 o -10 2 1 5732.56 5776.71 213.97 o -8 2 1 38486.64 40282.02 842.82 o -6 2 1 3710.89 3577.19 175.98 o -4 2 1 2861.77 2488.43 109.13 o -2 2 1 22530.71 24576.05 522.34 o 0 2 1 22465.93 23193.59 468.98 o 2 2 1 1642.10 2069.52 82.12 o 4 2 1 12731.92 12024.20 337.66 o 6 2 1 569.79 472.50 68.82 o 8 2 1 13645.67 14034.11 389.36 o 10 2 1 78.70 75.50 77.79 o 12 2 1 14746.74 13938.01 560.49 o 14 2 1 14353.54 13487.33 594.39 o 16 2 1 5485.28 5511.67 379.26 o 18 2 1 1523.75 782.16 215.59 o 20 2 1 140.20 -57.06 202.14 o 22 2 1 814.55 807.45 263.56 o 24 2 1 2477.89 2316.78 396.94 o 26 2 1 392.41 -152.20 495.87 o -27 3 1 8564.67 9040.24 1385.90 o -25 3 1 18151.40 20553.15 1062.31 o -23 3 1 12959.67 12812.83 781.53 o -21 3 1 10874.63 11983.00 587.63 o -19 3 1 70225.48 72556.76 2037.90 o -17 3 1 3246.69 2569.45 265.89 o -15 3 1 20596.94 20182.04 887.62 o -13 3 1 98936.91 93405.30 2464.96 o -11 3 1 25716.52 24026.91 678.92 o -9 3 1 130887.02 136799.70 2823.61 o -7 3 1 44191.95 44004.20 1085.58 o -5 3 1 71678.52 76259.18 1678.67 o -3 3 1 20615.83 21925.06 487.88 o -1 3 1 500771.06 566277.50 11342.17 o 1 3 1 14274.67 16920.49 384.39 o 3 3 1 15459.90 13083.78 299.06 o 5 3 1 92718.66 87564.01 2056.03 o 7 3 1 84751.78 87953.31 1744.52 o 9 3 1 2514.93 3270.80 167.61 o 11 3 1 79397.99 81210.76 1854.31 o 13 3 1 128199.07 128679.34 3641.45 o 15 3 1 288.17 673.06 180.10 o 17 3 1 33105.75 37042.75 1262.81 o 19 3 1 52755.87 56829.84 1697.17 o 21 3 1 1604.37 891.18 259.49 o 23 3 1 20186.87 21583.27 1290.85 o 25 3 1 14080.50 13546.46 1001.94 o 27 3 1 267.15 149.62 506.02 o -26 4 1 2625.51 2034.22 551.22 o -24 4 1 6592.13 6111.84 595.66 o -22 4 1 1227.47 712.87 300.99 o -20 4 1 13319.56 13953.85 693.57 o -18 4 1 8414.54 8709.10 504.38 o -16 4 1 27.94 150.09 159.89 o -14 4 1 9060.54 9692.09 490.62 o -12 4 1 6477.42 3914.26 484.22 o -10 4 1 1988.66 2129.44 154.05 o -8 4 1 136870.73 136191.39 2969.03 o -6 4 1 47849.53 50709.19 1034.30 o -4 4 1 19379.91 20472.63 453.19 o -2 4 1 445.47 976.95 70.31 o 0 4 1 97479.79 98294.37 2016.93 o 2 4 1 7090.15 7158.67 188.51 o 4 4 1 66436.91 70481.84 1472.45 o 6 4 1 45741.69 46421.67 1009.49 o 8 4 1 26873.10 29209.72 649.92 o 10 4 1 32548.35 29073.99 742.51 o 12 4 1 63102.86 70138.12 2069.10 o 14 4 1 129.92 260.43 143.31 o 16 4 1 587.19 607.58 188.97 o 18 4 1 11392.92 14051.78 614.32 o 20 4 1 20919.20 19686.54 781.45 o 22 4 1 1125.43 1599.89 345.07 o 24 4 1 8605.11 7630.06 663.32 o 26 4 1 3624.29 3976.02 886.43 o -27 5 1 3258.14 2084.66 613.49 o -25 5 1 9639.54 8893.03 838.42 o -23 5 1 1849.75 1228.89 429.39 o -21 5 1 2486.22 2370.45 347.07 o -19 5 1 33335.92 31096.33 1103.57 o -17 5 1 10268.86 11194.99 570.77 o -15 5 1 7314.27 5949.06 349.93 o -13 5 1 49608.10 55965.86 1552.53 o -11 5 1 22684.38 23948.02 691.14 o -9 5 1 54027.75 60916.52 1629.01 o -7 5 1 170636.66 173014.22 3766.15 o -5 5 1 104172.78 108673.77 2245.10 o -3 5 1 35139.84 34305.93 805.90 o -1 5 1 195957.84 209319.94 4013.62 o 1 5 1 44183.54 43461.46 996.01 o 3 5 1 18915.12 21850.16 513.44 o 5 5 1 173576.78 177790.83 3627.19 o 7 5 1 58167.08 63215.20 1670.11 o 9 5 1 389.77 882.80 137.06 o 11 5 1 76832.09 82099.28 2377.58 o 13 5 1 46166.86 43355.67 1372.88 o 15 5 1 2122.74 2534.17 255.22 o 17 5 1 30848.33 26219.30 900.77 o 19 5 1 28556.90 25932.50 1198.43 o 21 5 1 777.45 752.42 315.16 o 23 5 1 8736.30 6764.99 858.11 o 25 5 1 6525.26 5563.28 943.48 o -26 6 1 6929.76 6342.92 794.14 o -24 6 1 13012.40 13732.80 1021.61 o -22 6 1 93.95 44.25 293.93 o -20 6 1 30499.31 29126.76 1118.11 o -18 6 1 22662.17 23325.35 846.84 o -16 6 1 119.99 -229.51 155.21 o -14 6 1 21815.82 22462.36 757.41 o -12 6 1 46028.11 50571.50 1422.21 o -10 6 1 2007.56 2490.62 257.74 o -8 6 1 96513.22 99907.47 2573.57 o -6 6 1 56533.12 58936.64 1455.61 o -4 6 1 6886.21 7450.64 249.85 o -2 6 1 130207.92 134023.34 3134.71 o 0 6 1 71187.48 76480.86 1609.83 o 2 6 1 10541.27 11846.84 331.48 o 4 6 1 5974.50 9396.23 443.26 o 6 6 1 79796.89 81883.85 2337.38 o 8 6 1 49220.39 46345.73 1403.89 o 10 6 1 24345.22 23459.75 813.61 o 12 6 1 64139.38 62226.89 2108.41 o 14 6 1 18473.28 16777.52 776.02 o 16 6 1 8929.74 8129.53 441.78 o 18 6 1 51368.83 50071.92 1659.81 o 20 6 1 9884.21 10104.00 618.59 o 22 6 1 2613.02 1754.90 426.71 o 24 6 1 12911.72 12904.05 1008.59 o 26 6 1 2956.63 3060.41 775.07 o -25 7 1 6442.26 7391.53 822.37 o -23 7 1 1080.72 1068.68 455.62 o -21 7 1 5341.12 5107.02 489.72 o -19 7 1 10799.65 9222.36 1000.70 o -17 7 1 64.74 -55.13 197.06 o -15 7 1 1489.72 910.81 277.73 o -13 7 1 34098.48 33642.80 1130.74 o -11 7 1 5401.62 5630.24 350.31 o -9 7 1 16998.53 15070.48 882.47 o -7 7 1 34087.80 33718.33 1088.40 o -5 7 1 23473.36 23864.83 791.82 o -3 7 1 2998.20 3088.95 257.49 o -1 7 1 29620.08 29218.00 779.78 o 1 7 1 45241.56 47753.01 1300.00 o 3 7 1 30.81 1.89 93.03 o 5 7 1 35366.46 35556.58 1116.55 o 7 7 1 24325.26 27242.46 827.83 o 9 7 1 6812.42 6369.92 358.14 o 11 7 1 9966.68 11477.87 625.79 o 13 7 1 7688.33 7168.39 382.31 o 15 7 1 1189.12 857.57 224.68 o 17 7 1 16158.75 16102.37 834.52 o 19 7 1 11681.28 10928.36 696.70 o 21 7 1 1631.04 2055.02 439.47 o 23 7 1 3087.51 3360.14 643.65 o 25 7 1 7318.35 9196.63 1119.13 o -24 8 1 11923.25 11939.27 1329.39 o -22 8 1 75.38 -244.02 400.91 o -20 8 1 23751.56 24388.36 1028.06 o -18 8 1 32048.04 30200.92 1483.15 o -16 8 1 287.70 615.52 226.33 o -14 8 1 31711.63 29274.91 950.79 o -12 8 1 38035.48 41177.16 1337.53 o -10 8 1 124.04 181.04 168.37 o -8 8 1 57848.34 59876.19 2009.80 o -6 8 1 74206.96 75415.73 2202.43 o -4 8 1 6775.28 8203.74 391.79 o -2 8 1 29142.36 30381.48 1423.27 o 0 8 1 157009.00 163795.28 5100.25 o 2 8 1 5530.44 4935.22 277.60 o 4 8 1 66785.25 70062.38 2286.19 o 6 8 1 78799.77 83093.00 2415.02 o 8 8 1 32118.84 33901.44 1749.94 o 10 8 1 41324.89 44358.82 1414.93 o 12 8 1 64143.19 67086.63 2040.49 o 14 8 1 6316.30 5213.84 363.36 o 16 8 1 5172.54 5217.95 641.97 o 18 8 1 36533.98 35680.52 1699.94 o 20 8 1 7469.28 8914.44 814.54 o 22 8 1 3227.62 2217.21 492.46 o 24 8 1 10401.37 11159.18 1535.89 o -23 9 1 1073.36 1381.23 547.23 o -21 9 1 824.39 809.79 455.61 o -19 9 1 3199.82 3256.44 487.82 o -17 9 1 228.47 -169.38 252.11 o -15 9 1 3956.68 6079.50 451.80 o -13 9 1 6726.68 6288.17 835.07 o -11 9 1 940.33 1024.85 232.87 o -9 9 1 797.72 774.05 207.88 o -7 9 1 11937.06 11616.63 854.82 o -5 9 1 5693.33 5803.87 355.15 o -3 9 1 1228.85 1406.92 214.84 o -1 9 1 2863.94 2461.65 245.27 o 1 9 1 3693.59 3811.18 325.17 o 3 9 1 943.50 1150.28 220.35 o 5 9 1 1639.06 1985.15 262.22 o 7 9 1 7606.54 7026.78 595.37 o 9 9 1 9074.77 9886.70 505.13 o 11 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