# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Fe(tdas)2](BETS)in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 301.33 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8092 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5466 _cell_length_b 12.1018 _cell_length_c 12.9993 _cell_angle_alpha 109.293 _cell_angle_beta 99.966 _cell_angle_gamma 95.140 _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 0 0 33.06 13.19 36.24 o 2 0 0 953.20 879.29 66.66 o 3 0 0 444.01 279.36 54.17 o 4 0 0 5821.70 5653.34 86.38 o 5 0 0 948.08 952.99 49.97 o 6 0 0 29.41 54.39 54.06 o 7 0 0 771.62 861.69 91.98 o 8 0 0 1561.96 1428.60 77.38 o 9 0 0 4670.42 4369.70 150.09 o 10 0 0 446.70 327.53 122.18 o -10 1 0 65.85 191.00 115.68 o -9 1 0 8119.09 8093.88 382.33 o -8 1 0 3760.11 3613.90 92.92 o -7 1 0 36.63 -16.82 72.79 o -6 1 0 318.66 293.32 76.63 o -5 1 0 2565.05 2436.67 62.55 o -4 1 0 595.39 579.36 50.25 o -3 1 0 73.21 54.73 51.14 o -2 1 0 1042.97 993.05 65.44 o -1 1 0 377.97 322.48 44.24 o 1 1 0 30.42 3.02 30.95 o 2 1 0 8983.90 9462.26 130.31 o 3 1 0 26762.13 23930.79 178.75 o 4 1 0 2379.42 2295.80 167.91 o 5 1 0 3534.78 3217.74 86.40 o 6 1 0 476.83 464.30 51.59 o 7 1 0 28.69 127.03 65.39 o 8 1 0 6.23 18.92 86.47 o 9 1 0 1466.67 1297.86 79.76 o 10 1 0 408.93 829.88 162.71 o -10 2 0 385.21 399.96 98.34 o -9 2 0 585.51 564.52 78.37 o -8 2 0 28.11 16.45 71.14 o -7 2 0 138.55 119.26 71.97 o -6 2 0 33.65 76.40 54.63 o -5 2 0 6567.92 6390.42 74.79 o -4 2 0 1218.69 1131.47 59.24 o -3 2 0 12437.84 11878.74 102.43 o -2 2 0 1800.23 1809.06 82.84 o -1 2 0 1651.69 1532.85 101.66 o 0 2 0 286.93 64.39 44.57 o 1 2 0 4367.16 4493.57 93.83 o 2 2 0 5675.75 5867.88 80.09 o 3 2 0 14187.67 13982.52 163.37 o 4 2 0 688.74 660.61 50.55 o 5 2 0 6042.39 6237.38 92.69 o 6 2 0 89.91 112.01 58.27 o 7 2 0 1232.04 1190.04 58.29 o 8 2 0 1033.31 859.20 78.42 o 9 2 0 151.98 143.72 108.12 o -10 3 0 92.93 36.13 117.08 o -9 3 0 1438.65 1326.29 78.22 o -8 3 0 2128.04 2186.57 190.77 o -7 3 0 903.42 1016.33 146.66 o -6 3 0 174.73 139.45 59.62 o -5 3 0 2036.12 1958.98 73.50 o -4 3 0 10116.31 10161.71 243.25 o -3 3 0 72334.64 75754.27 498.86 o -2 3 0 8.53 15.78 63.08 o -1 3 0 18171.30 20074.33 181.99 o 0 3 0 3514.85 3354.15 90.53 o 1 3 0 2588.68 2661.69 73.48 o 2 3 0 1592.49 1478.15 55.48 o 3 3 0 1036.78 1120.27 62.03 o 4 3 0 90.07 68.27 55.05 o 5 3 0 51.67 81.36 73.01 o 6 3 0 3630.52 3804.53 73.23 o 7 3 0 3239.19 3186.59 75.40 o 8 3 0 10232.33 9961.53 185.75 o 9 3 0 7011.54 6594.13 104.00 o -10 4 0 55.03 233.25 92.90 o -9 4 0 3940.31 3902.00 111.21 o -8 4 0 4130.55 3971.31 292.24 o -7 4 0 50.03 61.63 66.99 o -6 4 0 7.76 43.23 71.04 o -5 4 0 1348.37 1336.45 58.00 o -4 4 0 379.12 358.63 55.86 o -3 4 0 5056.30 5112.01 72.53 o -2 4 0 5597.74 5485.51 371.77 o -1 4 0 12632.36 13098.25 188.79 o 0 4 0 43159.53 42800.24 631.53 o 1 4 0 566.58 479.48 44.98 o 2 4 0 295.00 328.13 48.50 o 3 4 0 69.83 43.01 50.89 o 4 4 0 438.51 405.17 59.28 o 5 4 0 1352.91 1418.96 68.49 o 6 4 0 5016.02 5028.69 197.94 o 7 4 0 155.46 70.58 70.01 o 8 4 0 4425.47 4572.41 170.91 o 9 4 0 10191.99 10357.90 550.33 o -10 5 0 39.75 94.09 91.44 o -9 5 0 2863.20 2823.07 98.45 o -8 5 0 9137.42 8502.12 83.98 o -7 5 0 336.67 382.05 57.63 o -6 5 0 1714.63 1771.39 61.91 o -5 5 0 478.85 586.40 62.46 o -4 5 0 1962.59 1985.73 55.20 o -3 5 0 1002.07 1083.29 57.01 o -2 5 0 24578.94 27269.31 289.09 o -1 5 0 16969.19 17707.11 168.41 o 0 5 0 7981.75 7745.43 147.69 o 1 5 0 865.41 1000.42 71.45 o 2 5 0 5192.62 5308.31 63.79 o 3 5 0 8513.28 8775.33 81.09 o 4 5 0 6013.64 6135.98 92.02 o 5 5 0 6968.40 7509.46 116.75 o 6 5 0 1.55 18.61 68.10 o 7 5 0 258.64 263.78 134.51 o 8 5 0 17.32 -95.03 106.73 o -9 6 0 560.47 413.50 134.94 o -8 6 0 1485.49 1557.42 74.73 o -7 6 0 853.18 856.20 91.72 o -6 6 0 3115.22 3277.80 68.49 o -5 6 0 4214.45 4130.36 73.62 o -4 6 0 6090.99 6470.34 84.98 o -3 6 0 3667.57 3972.58 174.33 o -2 6 0 773.62 693.74 59.55 o -1 6 0 1487.05 1492.81 66.96 o 0 6 0 188.57 230.39 48.42 o 1 6 0 2558.59 2576.28 63.18 o 2 6 0 1487.92 1421.97 50.51 o 3 6 0 2294.71 2355.18 67.12 o 4 6 0 1699.58 1747.48 61.95 o 5 6 0 9853.89 10081.80 95.29 o 6 6 0 64.50 38.10 74.25 o 7 6 0 28.15 94.32 79.54 o 8 6 0 1795.67 1920.77 149.82 o -9 7 0 5493.78 5540.24 99.32 o -8 7 0 303.06 380.28 81.50 o -7 7 0 1051.64 1032.13 103.06 o -6 7 0 1239.46 1224.68 61.17 o -5 7 0 6375.03 6163.99 138.75 o -4 7 0 9400.20 10113.15 162.74 o -3 7 0 16090.55 17577.20 313.14 o -2 7 0 38.13 33.82 44.50 o -1 7 0 167.56 148.15 49.49 o 0 7 0 317.79 412.27 67.06 o 1 7 0 5878.25 5998.87 74.36 o 2 7 0 2923.47 2962.71 70.17 o 3 7 0 6542.40 6719.14 67.32 o 4 7 0 534.01 610.43 84.64 o 5 7 0 2309.30 2401.87 71.77 o 6 7 0 1326.54 1310.34 120.60 o 7 7 0 338.67 251.96 155.11 o 8 7 0 7752.71 7187.25 184.83 o -9 8 0 4764.39 4892.17 127.42 o -8 8 0 2079.08 2226.39 82.06 o -7 8 0 418.12 419.21 63.09 o -6 8 0 53.96 130.65 91.07 o -5 8 0 0.24 2.67 49.55 o -4 8 0 874.01 888.10 86.61 o -3 8 0 2672.80 2675.17 61.32 o -2 8 0 1417.57 1449.64 63.75 o -1 8 0 2601.20 2567.52 55.13 o 0 8 0 53068.92 57246.66 552.73 o 1 8 0 5285.59 5424.15 73.90 o 2 8 0 2103.00 2079.27 75.17 o 3 8 0 1702.94 1828.34 68.47 o 4 8 0 1972.78 1957.44 72.85 o 5 8 0 59.93 144.36 74.41 o 6 8 0 25.73 112.02 89.37 o 7 8 0 166.35 308.16 103.41 o -8 9 0 2909.97 2825.32 217.41 o -7 9 0 757.24 810.70 125.40 o -6 9 0 4.13 30.24 57.71 o -5 9 0 39.27 -25.66 70.36 o -4 9 0 303.56 220.07 52.48 o -3 9 0 1318.99 1362.23 74.30 o -2 9 0 267.51 277.99 64.76 o -1 9 0 1048.44 1002.59 76.56 o 0 9 0 2729.05 2785.12 65.61 o 1 9 0 5336.45 5638.18 70.43 o 2 9 0 5132.10 5275.89 74.10 o 3 9 0 6661.83 6871.83 92.03 o 4 9 0 527.27 585.46 72.51 o 5 9 0 1012.42 1021.05 114.89 o 6 9 0 327.83 304.71 99.69 o -8 10 0 1135.54 1020.59 101.25 o -7 10 0 809.86 768.60 64.78 o -6 10 0 636.77 611.34 84.00 o -5 10 0 808.91 810.52 68.20 o -4 10 0 37.44 22.71 59.10 o -3 10 0 5739.21 5857.85 170.13 o -2 10 0 266.94 315.62 61.63 o -1 10 0 122.56 86.50 72.34 o 0 10 0 16369.80 16844.27 112.44 o 1 10 0 954.63 1033.91 84.07 o 2 10 0 2065.55 2101.03 80.07 o 3 10 0 2430.74 2453.94 80.36 o 4 10 0 428.26 402.77 72.36 o 5 10 0 7468.91 7330.22 256.85 o 6 10 0 6.05 -17.27 122.27 o -7 11 0 9.10 73.48 69.70 o -6 11 0 87.44 29.28 70.90 o -5 11 0 285.96 243.31 59.54 o -4 11 0 3069.52 3042.85 79.09 o -3 11 0 18954.74 18373.41 108.71 o -2 11 0 501.01 608.46 115.85 o -1 11 0 7.57 31.91 65.55 o 0 11 0 8593.71 9126.28 92.03 o 1 11 0 423.21 449.89 61.34 o 2 11 0 692.04 688.26 71.21 o 3 11 0 592.98 589.32 83.03 o 4 11 0 251.07 223.54 103.82 o 5 11 0 1291.89 1615.68 271.08 o -6 12 0 638.87 790.09 70.58 o -5 12 0 53.20 60.01 65.38 o -4 12 0 11.05 2.86 73.13 o -3 12 0 2586.54 2492.86 74.69 o -2 12 0 859.07 990.22 95.43 o -1 12 0 149.74 86.67 70.90 o 0 12 0 19330.73 20306.43 286.60 o 1 12 0 916.01 955.43 66.47 o 2 12 0 899.66 997.85 87.32 o 3 12 0 304.41 521.80 108.64 o -5 13 0 331.70 310.08 83.59 o -4 13 0 605.67 695.51 82.53 o -3 13 0 2933.86 2579.72 174.32 o -2 13 0 862.78 750.07 103.36 o -1 13 0 0.06 -103.35 106.28 o 0 13 0 6786.91 7033.28 113.65 o 1 13 0 58.59 3.52 114.13 o 2 13 0 139.86 38.19 83.47 o -2 14 0 142.99 89.33 162.67 o -1 14 0 494.88 172.23 172.80 o 0 -14 1 22.64 -36.82 135.46 o 1 -14 1 472.58 389.41 116.47 o 2 -14 1 591.66 536.37 84.60 o 3 -14 1 1641.00 1626.60 88.79 o -3 -13 1 24.48 482.90 151.11 o -2 -13 1 6176.46 6670.69 109.55 o -1 -13 1 16.88 1.98 83.88 o 0 -13 1 655.89 781.00 114.80 o 1 -13 1 16.52 73.49 131.23 o 2 -13 1 30.01 139.85 79.87 o 3 -13 1 203.83 57.15 166.12 o 4 -13 1 54.06 97.23 80.83 o 5 -13 1 107.26 53.35 106.11 o -4 -12 1 267.37 174.15 103.98 o -3 -12 1 220.75 318.13 112.24 o -2 -12 1 2024.00 2054.02 91.62 o -1 -12 1 3.73 20.99 66.95 o 0 -12 1 159.33 137.59 93.35 o 1 -12 1 172.85 207.50 73.03 o 2 -12 1 86.94 135.76 67.97 o 3 -12 1 4952.52 4843.44 155.48 o 4 -12 1 1396.99 1326.99 84.41 o 5 -12 1 84.80 13.47 79.17 o 6 -12 1 303.31 258.77 87.97 o -5 -11 1 13704.93 14403.19 129.88 o -4 -11 1 155.80 160.74 94.01 o -3 -11 1 69.82 76.87 72.57 o -2 -11 1 2281.49 2198.38 75.43 o -1 -11 1 1666.10 1588.96 83.06 o 0 -11 1 921.14 848.91 103.50 o 1 -11 1 337.05 368.23 83.21 o 2 -11 1 283.63 157.92 64.86 o 3 -11 1 123.77 167.71 65.58 o 4 -11 1 13237.74 12732.33 191.71 o 5 -11 1 76.67 1.15 105.02 o 6 -11 1 7117.93 7267.63 122.58 o 7 -11 1 2839.08 3000.27 75.78 o -6 -10 1 43.49 181.58 106.72 o -5 -10 1 13234.37 13896.73 265.94 o -4 -10 1 1085.81 1169.74 96.49 o -3 -10 1 175.70 -19.61 136.84 o -2 -10 1 6946.92 7270.77 83.64 o -1 -10 1 2650.45 2711.35 85.61 o 0 -10 1 228.69 269.24 55.71 o 1 -10 1 63.72 37.59 89.53 o 2 -10 1 1772.44 1718.69 72.92 o 3 -10 1 194.70 112.28 53.77 o 4 -10 1 3872.00 4109.70 73.90 o 5 -10 1 83.52 235.13 54.40 o 6 -10 1 2055.06 2096.24 104.07 o 7 -10 1 10110.65 10582.51 108.53 o 8 -10 1 9.35 47.55 99.13 o -7 -9 1 123.10 314.86 111.76 o -6 -9 1 668.57 703.92 97.35 o -5 -9 1 3184.70 3306.81 111.14 o -4 -9 1 1985.05 1909.64 73.25 o -3 -9 1 873.49 887.38 71.34 o -2 -9 1 11464.30 12100.89 105.29 o -1 -9 1 1833.90 1781.34 65.89 o 0 -9 1 4385.13 4264.76 102.07 o 1 -9 1 94.90 174.77 59.04 o 2 -9 1 5447.84 5365.60 211.03 o 3 -9 1 1398.26 1607.26 87.17 o 4 -9 1 1666.31 1424.99 56.43 o 5 -9 1 10.75 -8.76 52.88 o 6 -9 1 208.19 247.63 73.04 o 7 -9 1 3515.07 3581.46 78.52 o 8 -9 1 294.09 347.96 75.59 o -7 -8 1 454.83 636.92 103.70 o -6 -8 1 1017.23 1022.67 95.70 o -5 -8 1 35.38 80.76 67.90 o -4 -8 1 26.23 133.10 68.28 o -3 -8 1 1.60 -9.86 71.01 o -2 -8 1 1567.64 1537.96 65.05 o -1 -8 1 2190.62 2238.64 66.86 o 0 -8 1 1711.90 1714.99 57.25 o 1 -8 1 7.67 53.22 56.53 o 2 -8 1 1802.50 1813.71 58.91 o 3 -8 1 42303.36 45031.05 188.65 o 4 -8 1 3490.67 3404.53 111.96 o 5 -8 1 1793.45 1800.48 75.48 o 6 -8 1 1735.20 1771.58 71.91 o 7 -8 1 2203.19 2272.79 98.87 o 8 -8 1 237.40 220.04 106.55 o 9 -8 1 14.59 -4.78 86.04 o -8 -7 1 459.40 417.50 188.96 o -7 -7 1 1188.49 1139.20 113.23 o -6 -7 1 4628.98 4307.15 171.73 o -5 -7 1 20765.14 20827.54 503.81 o -4 -7 1 507.38 497.25 71.00 o -3 -7 1 25.56 5.53 52.96 o -2 -7 1 250.78 261.76 56.07 o -1 -7 1 239.51 216.13 49.58 o 0 -7 1 145.88 183.65 52.49 o 1 -7 1 4017.75 4057.93 62.64 o 2 -7 1 129.06 117.69 44.60 o 3 -7 1 17533.20 18131.41 292.06 o 4 -7 1 13151.54 13193.03 109.99 o 5 -7 1 77.17 151.67 55.22 o 6 -7 1 2108.12 2176.84 64.95 o 7 -7 1 1154.92 1192.94 67.13 o 8 -7 1 109.35 100.93 113.24 o 9 -7 1 2141.41 2053.70 198.77 o -8 -6 1 1345.26 1293.96 113.60 o -7 -6 1 496.10 526.44 82.47 o -6 -6 1 1868.13 1849.96 97.17 o -5 -6 1 11033.55 11234.53 150.98 o -4 -6 1 2629.92 2660.70 81.43 o -3 -6 1 2177.29 2336.30 68.47 o -2 -6 1 30781.36 31123.76 438.17 o -1 -6 1 2727.41 2729.62 66.45 o 0 -6 1 5315.49 5433.74 111.10 o 1 -6 1 11248.79 11802.74 199.73 o 2 -6 1 14992.42 16289.65 176.39 o 3 -6 1 5275.56 5453.32 72.11 o 4 -6 1 1317.97 1216.88 70.23 o 5 -6 1 531.51 425.88 98.02 o 6 -6 1 5637.92 5737.22 74.03 o 7 -6 1 7921.16 7897.57 84.06 o 8 -6 1 781.38 964.59 83.45 o 9 -6 1 295.94 220.25 91.74 o -9 -5 1 14.24 -0.50 100.91 o -8 -5 1 31.28 85.31 168.81 o -7 -5 1 378.13 352.94 71.57 o -6 -5 1 2368.26 2349.31 83.13 o -5 -5 1 9.42 -24.20 60.65 o -4 -5 1 229.74 248.42 72.39 o -3 -5 1 8.07 5.61 63.56 o -2 -5 1 20237.91 20249.22 576.76 o -1 -5 1 1269.02 1193.52 54.35 o 0 -5 1 35777.90 34034.37 293.08 o 1 -5 1 6879.97 7225.55 171.10 o 2 -5 1 8004.59 8843.10 99.14 o 3 -5 1 39.05 50.09 58.57 o 4 -5 1 2742.20 2663.60 64.26 o 5 -5 1 384.09 318.90 61.25 o 6 -5 1 1034.01 1043.14 60.39 o 7 -5 1 2433.09 2291.90 72.32 o 8 -5 1 29.22 123.02 90.61 o 9 -5 1 482.29 522.40 94.00 o 10 -5 1 5625.05 5968.88 296.16 o -9 -4 1 272.93 413.76 107.37 o -8 -4 1 5051.07 4988.36 202.66 o -7 -4 1 833.39 867.90 79.45 o -6 -4 1 175.97 153.59 76.09 o -5 -4 1 3861.80 3860.30 84.69 o -4 -4 1 1260.72 1213.03 51.53 o -3 -4 1 1353.36 1327.30 48.83 o -2 -4 1 1024.93 942.43 51.94 o -1 -4 1 4595.00 4434.92 106.57 o 0 -4 1 28512.51 27910.88 376.48 o 1 -4 1 7966.49 8754.56 211.73 o 2 -4 1 644.87 662.78 50.01 o 3 -4 1 49522.20 53625.88 354.66 o 4 -4 1 552.91 521.11 56.50 o 5 -4 1 612.10 640.24 90.57 o 6 -4 1 5134.25 5079.05 143.31 o 7 -4 1 2787.11 2574.88 147.22 o 8 -4 1 64.36 25.49 135.10 o 9 -4 1 1608.97 1654.25 110.88 o 10 -4 1 50.36 234.13 135.22 o -9 -3 1 37.91 -27.80 83.95 o -8 -3 1 2715.12 2755.91 94.62 o -7 -3 1 270.47 358.97 89.81 o -6 -3 1 4182.28 4116.95 107.29 o -5 -3 1 21363.69 22406.07 377.62 o -4 -3 1 6208.65 6353.59 144.26 o -3 -3 1 132.34 71.30 42.73 o -2 -3 1 188.10 147.74 48.45 o -1 -3 1 11.06 32.88 72.92 o 0 -3 1 209.33 166.50 74.68 o 1 -3 1 1605.70 1697.36 97.84 o 2 -3 1 463.65 338.23 63.47 o 3 -3 1 23008.00 22524.91 571.12 o 4 -3 1 17893.15 16896.25 235.96 o 5 -3 1 1121.21 1081.39 110.05 o 6 -3 1 5493.39 5320.26 67.12 o 7 -3 1 6246.12 6285.58 201.19 o 8 -3 1 548.54 552.20 78.90 o 9 -3 1 232.08 200.39 74.18 o 10 -3 1 124.97 205.58 94.31 o -9 -2 1 130.17 168.55 99.05 o -8 -2 1 1.49 106.80 69.05 o -7 -2 1 373.39 390.74 56.85 o -6 -2 1 360.40 416.89 59.23 o -5 -2 1 25561.63 25408.29 279.07 o -4 -2 1 1724.76 1682.19 49.97 o -3 -2 1 569.42 356.36 47.88 o -2 -2 1 32760.15 35293.67 219.42 o -1 -2 1 9861.65 10377.31 129.89 o 0 -2 1 2013.27 1967.44 61.19 o 1 -2 1 193.56 120.12 72.77 o 2 -2 1 272.80 257.48 72.57 o 3 -2 1 4759.21 4392.56 63.39 o 4 -2 1 1145.91 1055.87 57.94 o 5 -2 1 1313.47 1252.62 70.40 o 6 -2 1 4545.33 4631.60 99.65 o 7 -2 1 28435.72 27273.16 1178.08 o 8 -2 1 2189.84 2093.06 137.81 o 9 -2 1 233.28 300.15 75.69 o 10 -2 1 255.85 245.57 98.16 o -10 -1 1 4133.61 3918.51 128.75 o -9 -1 1 1461.76 1406.81 71.62 o -8 -1 1 123.90 80.94 68.57 o -7 -1 1 1.50 78.07 75.89 o -6 -1 1 2765.59 2669.97 97.73 o -5 -1 1 365.08 291.64 58.47 o -4 -1 1 450.64 385.96 72.35 o -3 -1 1 299.74 208.21 55.46 o -1 -1 1 4582.26 4496.54 97.80 o 0 -1 1 2623.96 2200.81 179.28 o 1 -1 1 5981.37 5746.67 112.44 o 2 -1 1 1246.67 1283.95 78.18 o 3 -1 1 1644.48 1486.96 66.33 o 4 -1 1 2.88 -26.34 55.03 o 5 -1 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