# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Tdi-4 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 860.32 _exptl_crystal_F_000 1830.00 _reflns_d_resolution_high 0.6893 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 9.2527 _cell_length_b 9.2527 _cell_length_c 25.4099 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 2 0 596.57 1062.62 183.91 o 0 3 0 19435.29 18850.71 403.52 o -2 4 0 31277.90 32014.84 609.68 o -1 5 0 740145.06 727158.00 5979.13 o -3 6 0 111.94 176.61 598.39 o 0 6 0 21162.47 21509.34 759.82 o -5 7 0 18020.36 18342.63 903.09 o -2 7 0 47849.33 47566.18 1246.21 o -7 8 0 11008.20 12589.34 664.19 o -4 8 0 1996.46 2535.57 1007.93 o -1 8 0 73.53 1034.83 547.22 o -6 9 0 133773.98 135111.31 1654.10 o -3 9 0 13226.07 12515.91 887.94 o 0 9 0 8875.96 9169.44 560.60 o -8 10 0 6395.95 6440.83 627.32 o -5 10 0 1539.64 1257.60 590.18 o -2 10 0 64234.80 65130.80 1384.41 o -10 11 0 4742.42 4399.15 587.36 o -7 11 0 39694.00 40466.22 1701.33 o -4 11 0 2889.41 4706.43 630.15 o -1 11 0 3976.98 3720.39 563.40 o -9 12 0 8645.20 9133.57 742.88 o -6 12 0 68.99 468.85 682.23 o -3 12 0 26898.68 26881.22 1753.75 o -8 13 0 198.34 599.06 725.72 o -5 13 0 221.73 1027.29 1472.58 o -1 1 1 64229.75 64791.49 511.15 o -3 2 1 64162.80 62786.03 531.30 o 0 2 1 27009.40 26484.85 546.45 o -5 3 1 1946.98 3007.08 719.61 o -2 3 1 18885.78 16864.22 392.92 o 1 3 1 66492.89 66060.95 614.79 o -7 4 1 1103.57 1738.78 660.46 o -4 4 1 36127.11 35934.23 548.36 o -1 4 1 40410.04 42366.05 525.28 o 2 4 1 4692.49 4412.68 991.25 o -9 5 1 30041.40 30079.94 1035.88 o -6 5 1 136285.73 139456.05 2622.92 o -3 5 1 62786.14 61662.93 862.93 o 0 5 1 21337.38 21597.27 863.67 o 3 5 1 104801.81 105640.20 1410.36 o -11 6 1 326.61 528.53 1918.16 o -8 6 1 753.33 1911.99 702.31 o -5 6 1 9912.20 10309.15 545.10 o -2 6 1 80976.39 83864.52 1095.17 o 1 6 1 23197.76 24371.35 986.22 o 4 6 1 26543.94 26690.82 1010.31 o -13 7 1 50884.67 49069.86 1665.58 o -10 7 1 4521.78 4800.54 616.56 o -7 7 1 1514.76 1176.02 549.23 o -4 7 1 28304.17 27712.80 898.93 o -1 7 1 7654.27 7006.14 593.42 o 2 7 1 559.95 95.31 1172.34 o 5 7 1 1562.20 2047.39 678.51 o -12 8 1 942.33 1429.01 692.49 o -9 8 1 68859.95 68709.76 808.99 o -6 8 1 17353.12 18551.54 869.49 o -3 8 1 2504.19 4005.55 731.04 o 0 8 1 33508.68 34404.59 830.33 o 3 8 1 11325.88 10189.68 795.86 o -11 9 1 34832.93 32969.22 905.56 o -8 9 1 30571.52 30217.21 514.77 o -5 9 1 14153.21 14029.99 919.77 o -2 9 1 41365.95 41051.08 1577.42 o 1 9 1 961.94 1401.27 408.99 o 4 9 1 6501.61 8797.34 1124.69 o -10 10 1 15324.58 15632.25 607.45 o -7 10 1 54971.25 54491.28 928.24 o -4 10 1 47066.26 46704.11 2285.12 o -1 10 1 178.49 933.92 467.00 o 2 10 1 31838.35 33012.79 933.48 o -12 11 1 8533.45 7100.83 779.19 o -9 11 1 649.50 1266.12 651.38 o -6 11 1 119.08 -54.82 755.35 o -3 11 1 6297.16 6923.58 702.60 o 0 11 1 8211.85 8569.52 613.38 o -11 12 1 5506.41 5259.63 776.73 o -8 12 1 24225.56 23885.37 1563.12 o -5 12 1 18129.15 17692.49 893.55 o -2 12 1 12827.49 13272.39 818.84 o -7 13 1 5543.46 5030.46 782.82 o -4 13 1 13479.53 14335.00 1172.34 o 0 1 2 192787.97 191081.11 3297.60 o -2 2 2 7191.88 7691.88 469.41 o 1 2 2 11735.47 11985.54 748.20 o -4 3 2 6126.31 5706.60 426.52 o -1 3 2 20274.70 20072.81 781.56 o 2 3 2 893.65 1277.19 757.73 o -6 4 2 69915.78 72399.35 1448.75 o -3 4 2 88707.93 87696.74 821.49 o 0 4 2 47276.62 47565.68 1105.62 o 3 4 2 18266.45 17284.92 1229.53 o -8 5 2 233.90 333.59 1015.08 o -5 5 2 75357.11 74931.66 1260.51 o -2 5 2 489.50 -724.37 724.37 o 1 5 2 8068.19 9178.59 1072.27 o 4 5 2 2028.18 1844.30 1105.62 o -10 6 2 2104.52 2916.56 848.28 o -7 6 2 20134.73 20000.08 786.19 o -4 6 2 8098.69 8763.98 881.64 o -1 6 2 144310.41 151365.73 2063.51 o 2 6 2 25299.93 26797.10 1367.73 o 5 6 2 5175.87 6347.81 934.06 o -12 7 2 457.14 90.55 1019.84 o -9 7 2 758.00 934.06 1048.44 o -6 7 2 3725.12 3646.28 1208.09 o -3 7 2 17875.40 19043.43 1134.22 o 0 7 2 108.96 -1067.50 1067.50 o 3 7 2 39412.24 39287.80 1220.00 o 6 7 2 8658.39 9316.79 1153.28 o -11 8 2 7322.94 6962.58 1015.08 o -8 8 2 23065.61 23432.55 897.46 o -5 8 2 6361.24 7610.70 991.25 o -2 8 2 4298.69 3507.50 1119.92 o 1 8 2 3193.54 2049.22 872.11 o 4 8 2 13723.14 12662.26 1129.45 o -13 9 2 2800.65 1796.64 1100.86 o -10 9 2 193.29 194.40 662.42 o -4 9 2 21709.11 23203.82 1320.08 o -1 9 2 4488.84 3207.26 886.41 o 2 9 2 4797.14 3478.91 1048.44 o -12 10 2 23629.32 23842.41 1272.42 o -9 10 2 6459.46 6433.35 947.98 o -6 10 2 31718.79 30314.13 1096.09 o -3 10 2 29638.49 29465.85 1153.28 o 0 10 2 930.27 752.97 962.66 o -11 11 2 2643.32 2943.60 698.21 o -8 11 2 31279.76 31843.90 1162.81 o -5 11 2 7738.55 7215.15 948.36 o -2 11 2 31967.60 32611.16 1281.95 o 1 11 2 29925.79 30986.08 1386.80 o -10 12 2 1396.11 2830.78 910.23 o -7 12 2 16133.05 16965.62 1124.69 o -4 12 2 5529.38 7729.84 1038.91 o -6 13 2 1754.63 1615.55 1038.91 o 0 0 3 103187.71 104533.95 590.94 o 1 1 3 5958.65 5993.92 332.91 o -1 2 3 74835.06 75050.46 1374.88 o 2 2 3 2309.76 1787.11 662.42 o -3 3 3 161487.31 158067.19 957.01 o 0 3 3 5791.46 5818.83 700.55 o 3 3 3 18159.90 17666.17 1053.20 o -5 4 3 17251.39 17269.06 579.64 o -2 4 3 187413.56 185001.52 1672.73 o 1 4 3 10781.11 11027.65 948.36 o 4 4 3 46921.15 44916.00 1563.12 o -7 5 3 22238.79 22517.57 1229.53 o -4 5 3 43533.57 44414.35 747.73 o -1 5 3 17511.74 19987.02 962.66 o 2 5 3 111491.91 111367.86 2015.86 o 5 5 3 262.53 85.78 810.16 o -9 6 3 105.50 147.73 1077.03 o -6 6 3 261.26 1024.19 805.39 o -3 6 3 1514.27 -38.12 862.58 o 0 6 3 928.79 2096.87 1024.61 o 3 6 3 3279.56 3197.73 1186.64 o 6 6 3 7517.64 8225.47 1048.44 o -11 7 3 48.04 -357.42 900.70 o -8 7 3 25899.90 24800.46 892.97 o -5 7 3 120.23 519.45 910.23 o -2 7 3 578.60 -209.69 1019.84 o 1 7 3 2896.27 5042.03 1105.62 o 4 7 3 13722.91 12319.14 1081.80 o -13 8 3 34796.83 34441.16 1424.92 o -10 8 3 257.38 657.66 810.16 o -7 8 3 17590.34 18010.39 832.26 o -4 8 3 7212.56 6957.81 1110.39 o -1 8 3 2347.19 1267.66 1129.45 o 2 8 3 544.00 452.73 881.64 o 5 8 3 701.43 824.45 1057.97 o -12 9 3 10153.00 10398.59 1081.80 o -9 9 3 88061.94 85781.66 1162.81 o -6 9 3 5972.30 8549.53 1086.56 o -3 9 3 43231.39 44844.52 1634.61 o 0 9 3 410.95 848.28 853.05 o 3 9 3 4510.71 3674.30 1091.33 o -11 10 3 51.57 966.93 630.70 o -8 10 3 345.27 -528.98 767.27 o -5 10 3 32096.32 32234.67 1119.92 o -2 10 3 197.66 -652.89 867.34 o 1 10 3 10609.92 9488.36 1110.39 o -10 11 3 959.51 589.36 663.83 o -7 11 3 3636.89 2911.80 915.00 o -4 11 3 14034.39 14330.23 1062.73 o -1 11 3 50.21 1791.87 962.66 o -9 12 3 155.65 481.33 919.77 o -6 12 3 740.54 643.36 938.83 o -3 12 3 2192.11 2983.28 1005.55 o -8 13 3 72.17 1062.73 1015.08 o -5 13 3 494.69 -1081.80 1081.80 o -1 1 4 16264.25 17204.55 263.84 o -3 2 4 8124.48 7981.79 1191.41 o 0 2 4 22481.73 22446.09 752.97 o -5 3 4 30710.87 29327.65 1015.08 o 1 3 4 123391.02 118058.79 1482.11 o -7 4 4 2171.75 3245.39 1000.78 o -4 4 4 18100.53 18128.27 550.96 o -1 4 4 2270.23 1405.86 724.37 o 2 4 4 40646.45 37052.72 1291.48 o -9 5 4 41748.09 44396.55 1610.78 o -6 5 4 17328.99 18733.43 733.91 o -3 5 4 54570.36 56086.62 1172.34 o 0 5 4 6803.67 7710.78 934.06 o 3 5 4 63032.16 61729.11 1729.92 o -11 6 4 54577.80 52245.53 1401.09 o -8 6 4 5913.95 5823.59 1062.73 o -5 6 4 50573.60 51723.20 1865.74 o -2 6 4 21421.82 21883.74 1153.28 o 1 6 4 28327.86 28283.97 1377.27 o -13 7 4 38658.07 37786.63 1477.34 o -10 7 4 19003.38 18309.52 1000.78 o -7 7 4 47333.35 45187.27 1241.45 o -4 7 4 54491.27 55905.53 1486.87 o -1 7 4 20836.17 20859.13 1296.25 o 2 7 4 4738.52 4651.25 862.58 o 5 7 4 149.69 562.34 938.83 o -12 8 4 973.73 676.72 1000.78 o -9 8 4 35659.99 36232.24 953.12 o -6 8 4 12057.80 11194.45 1124.69 o -3 8 4 45304.97 45526.00 1515.47 o 0 8 4 56070.86 54652.17 1844.30 o 3 8 4 5214.83 4965.78 1005.55 o -11 9 4 543.76 886.41 943.59 o -8 9 4 49648.34 49331.18 678.66 o -5 9 4 101.75 290.70 1015.08 o -2 9 4 6926.53 7715.54 872.11 o 1 9 4 51400.24 54037.41 1410.62 o 4 9 4 15579.42 17080.00 1234.30 o -10 10 4 2216.50 3507.56 1872.89 o -7 10 4 5256.91 5537.65 843.52 o -4 10 4 86199.65 85700.22 1501.17 o -1 10 4 7253.96 5604.37 972.19 o 2 10 4 24136.53 23542.18 1305.78 o -12 11 4 35665.18 35550.25 970.35 o -9 11 4 10089.45 12381.09 1005.55 o -6 11 4 7582.76 8992.73 934.06 o -3 11 4 114.77 1024.61 876.87 o 0 11 4 19979.38 22879.76 1215.23 o -11 12 4 12214.70 11718.67 1186.64 o -8 12 4 39796.29 41837.41 1348.67 o -5 12 4 10572.96 11137.26 1057.97 o -2 12 4 9462.92 9879.14 1153.28 o -7 13 4 2343.13 2907.03 1015.08 o 0 1 5 9871.07 9826.55 357.24 o -2 2 5 94236.36 94952.43 728.58 o 1 2 5 716770.31 707547.38 2864.14 o -4 3 5 3898.21 4186.71 428.70 o -1 3 5 121275.41 115366.22 1339.14 o 2 3 5 1753.58 1653.67 781.56 o -6 4 5 6900.78 8006.25 929.30 o -3 4 5 209402.94 207142.11 2175.51 o 0 4 5 3960.39 4989.61 786.33 o 3 4 5 100876.98 99510.98 1882.42 o -8 5 5 97672.73 95098.02 1915.78 o -5 5 5 9064.14 8221.62 596.94 o -2 5 5 41058.02 39411.71 1153.28 o 1 5 5 37449.28 39268.73 1348.67 o 4 5 5 4229.70 4432.03 1124.69 o -10 6 5 6415.19 5856.95 891.17 o -7 6 5 6266.85 6392.59 769.65 o -4 6 5 192870.05 195261.91 2158.83 o -1 6 5 8218.93 9531.25 1062.73 o 2 6 5 61152.37 60061.15 1744.22 o 5 6 5 137.24 819.69 905.47 o -12 7 5 10490.13 9340.62 1072.27 o -9 7 5 3009.07 2416.17 805.39 o -6 7 5 965.46 433.05 656.70 o -3 7 5 1931.82 2158.83 981.72 o 0 7 5 96903.12 94764.43 2020.62 o 3 7 5 4841.41 4636.95 934.06 o 6 7 5 28239.49 30295.07 1343.91 o -11 8 5 37.25 -19.06 895.94 o -8 8 5 66536.34 66496.62 1242.09 o -5 8 5 16471.03 17799.60 1181.87 o -2 8 5 21454.28 22975.07 1320.08 o 1 8 5 1862.39 1887.19 862.58 o 4 8 5 18987.98 19396.09 1210.47 o -10 9 5 22802.19 23355.32 1184.26 o -7 9 5 5377.05 5556.72 752.97 o -4 9 5 35134.93 38968.50 1472.58 o -1 9 5 10128.53 9655.15 938.83 o 2 9 5 6596.13 9431.17 1015.08 o -12 10 5 47.37 -548.05 1005.55 o -9 10 5 5135.28 4865.81 793.00 o -6 10 5 9034.97 7072.19 900.70 o -3 10 5 48862.86 50301.16 1286.72 o 0 10 5 250.68 319.30 948.36 o -11 11 5 579.37 514.90 743.44 o -8 11 5 959.92 1424.92 867.34 o -5 11 5 4896.13 5566.25 929.30 o -2 11 5 4477.53 5337.50 1000.78 o -10 12 5 4064.85 3907.81 1015.08 o -7 12 5 528.12 805.39 972.19 o -4 12 5 1218.40 3917.34 986.48 o -6 13 5 13056.90 12647.97 1196.17 o 0 0 6 7575.32 8549.53 428.91 o 1 1 6 47287.80 46901.10 1019.84 o -1 2 6 6883.02 6305.45 426.91 o 2 2 6 244976.67 247021.34 1963.44 o -3 3 6 38561.16 39805.21 719.61 o 0 3 6 129269.73 125388.31 1458.28 o 3 3 6 65.06 -171.56 895.94 o -5 4 6 332.80 114.97 726.76 o -2 4 6 64983.73 64750.53 1215.23 o 1 4 6 11749.27 11213.51 986.48 o 4 4 6 58.03 829.22 1010.31 o -7 5 6 165.64 400.31 972.19 o -4 5 6 550.27 1369.68 495.05 o -1 5 6 167.95 181.09 857.81 o 2 5 6 71186.46 70969.67 1729.92 o 5 5 6 19758.18 20792.41 1010.31 o -9 6 6 127063.59 122752.93 2292.26 o -6 6 6 3607.08 3980.14 1413.01 o -3 6 6 20817.99 19691.56 1091.33 o 0 6 6 2378.00 2306.56 1067.50 o 3 6 6 1855.63 1305.78 1086.56 o 6 6 6 12306.05 10622.58 1143.75 o -11 7 6 19824.02 19014.84 1100.86 o -8 7 6 19609.82 21058.45 849.07 o -5 7 6 187939.70 193374.70 2387.58 o -2 7 6 488.35 1220.00 1019.84 o 1 7 6 41632.13 41208.35 1606.02 o 4 7 6 2168.33 3154.84 905.47 o -13 8 6 7943.77 7429.61 1148.52 o -10 8 6 990.20 1172.34 853.05 o -7 8 6 584.62 1901.93 1229.53 o -4 8 6 2779.75 2144.53 1038.91 o -1 8 6 38459.05 37343.43 1586.95 o 2 8 6 7709.99 9026.09 962.66 o 5 8 6 17231.79 19143.51 1239.06 o -12 9 6 1534.24 833.98 1038.91 o -9 9 6 19776.83 20564.55 695.56 o -6 9 6 12195.64 13172.18 1191.41 o -3 9 6 33029.96 34541.24 1544.06 o 0 9 6 36589.77 34484.05 1229.53 o 3 9 6 64.37 2177.89 1024.61 o -11 10 6 356.50 301.23 1096.09 o -8 10 6 1372.61 1448.75 824.45 o -5 10 6 9898.24 8468.51 915.00 o -2 10 6 2909.79 3526.56 919.77 o 1 10 6 13680.65 12857.65 1158.05 o -10 11 6 54003.36 54820.24 1039.48 o -7 11 6 63.40 -891.17 891.17 o -4 11 6 347.57 786.33 891.17 o -1 11 6 512.36 457.50 1029.37 o -9 12 6 266.81 -495.62 962.66 o -6 12 6 31621.08 29770.85 1334.37 o -3 12 6 263.07 142.97 1015.08 o -8 13 6 780.79 1305.78 1000.78 o -5 13 6 9393.35 9555.07 1138.98 o -1 1 7 74816.85 75865.12 872.51 o -3 2 7 22601.58 22215.88 515.42 o 0 2 7 828.87 400.31 605.23 o -5 3 7 2985.69 4937.19 781.56 o -2 3 7 259078.91 261922.03 3514.65 o 1 3 7 122797.68 119054.81 1534.53 o -7 4 7 32644.01 32010.69 1315.31 o -4 4 7 31235.91 31343.62 673.73 o -1 4 7 11572.60 12447.81 867.34 o 2 4 7 62628.97 62601.23 1539.30 o -9 5 7 29917.12 29632.65 1515.47 o -6 5 7 48551.43 51367.30 927.91 o -3 5 7 26214.78 25515.15 1038.91 o 0 5 7 13615.35 12357.26 1086.56 o 3 5 7 24714.93 25362.65 1329.61 o -11 6 7 183.27 1200.94 886.41 o -8 6 7 784.42 2063.51 976.95 o -5 6 7 3692.60 3332.35 633.09 o -2 6 7 49341.88 50458.42 1434.45 o 1 6 7 14111.44 12462.10 1262.89 o 4 6 7 4473.68 5795.00 895.94 o -13 7 7 14754.40 13763.12 1229.53 o -10 7 7 8211.49 7443.90 929.30 o -7 7 7 38119.77 37589.00 951.61 o -4 7 7 71975.34 71789.35 1691.80 o -1 7 7 20530.85 19739.21 1320.08 o 2 7 7 7465.55 8668.67 895.94 o 5 7 7 8831.35 9726.64 1100.86 o -12 8 7 8539.62 9188.12 1105.62 o -9 8 7 10916.39 11169.14 600.91 o -6 8 7 11454.59 12152.34 1138.98 o -3 8 7 41614.31 40808.04 1534.53 o 0 8 7 73953.21 74858.41 1448.75 o 3 8 7 21263.59 22860.70 1172.34 o -11 9 7 9949.66 10012.58 1048.44 o -8 9 7 30127.95 30090.57 705.31 o -5 9 7 246.55 862.58 1100.86 o -2 9 7 1055.35 1420.16 805.39 o 1 9 7 38.38 -181.09 934.06 o -10 10 7 1313.06 550.43 640.26 o -7 10 7 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