# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'ortho-4-picolinyl-bis(ortho-Ferrocenyl-benzoyl)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 231.42 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7707 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0861 _cell_length_b 12.4935 _cell_length_c 12.5028 _cell_angle_alpha 65.159 _cell_angle_beta 62.696 _cell_angle_gamma 81.580 _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 0 851.11 924.25 34.79 o 3 0 0 5356.71 5431.26 145.04 o 4 0 0 6529.84 6557.86 172.08 o 5 0 0 489.13 507.21 27.36 o 6 0 0 1424.92 1533.38 55.86 o 7 0 0 470.58 460.93 56.48 o 8 0 0 1677.33 1687.29 69.42 o 9 0 0 1.12 -21.19 21.19 o 10 0 0 1.50 8.31 25.91 o 11 0 0 0.71 -2.27 42.83 o 12 0 0 330.55 120.83 91.74 o 13 0 0 0.40 -115.21 115.21 o -13 1 0 492.02 325.60 167.83 o -12 1 0 425.31 253.23 119.34 o -11 1 0 205.42 168.42 134.62 o -10 1 0 106.85 79.44 43.37 o -9 1 0 427.54 384.44 37.76 o -8 1 0 10.02 -13.64 20.14 o -7 1 0 278.16 293.88 28.47 o -6 1 0 4548.42 4845.96 202.67 o -5 1 0 206.51 183.87 16.20 o -4 1 0 394.35 387.69 18.27 o -3 1 0 12.17 17.53 7.25 o -2 1 0 8438.47 7756.80 442.74 o 1 1 0 2083.98 2138.66 75.20 o 2 1 0 36624.21 38127.38 1004.34 o 3 1 0 1516.02 1488.88 71.01 o 4 1 0 78.61 62.09 19.51 o 5 1 0 337.27 351.74 32.70 o 6 1 0 1618.11 1414.46 75.07 o 7 1 0 12.70 20.51 24.97 o 8 1 0 2035.35 2240.70 130.85 o 9 1 0 167.59 186.05 29.06 o 10 1 0 692.40 710.67 53.09 o 11 1 0 2.51 -32.95 34.00 o 12 1 0 372.46 214.03 137.43 o 13 1 0 0.60 -18.64 126.76 o -13 2 0 43.03 30.57 86.50 o -12 2 0 55.44 86.87 82.03 o -11 2 0 218.56 76.20 62.27 o -10 2 0 133.25 76.23 72.81 o -9 2 0 377.20 430.03 45.74 o -8 2 0 364.81 325.71 36.37 o -7 2 0 2014.78 2187.12 126.45 o -6 2 0 588.32 606.80 33.40 o -5 2 0 622.10 585.83 57.31 o -4 2 0 3619.95 3520.06 201.61 o -3 2 0 1228.22 1124.18 66.59 o -2 2 0 1107.00 1152.36 51.78 o -1 2 0 22214.61 20765.85 397.35 o 0 2 0 22238.54 21521.81 1204.32 o 1 2 0 1948.78 1887.50 75.44 o 2 2 0 105.08 96.15 17.11 o 3 2 0 1422.53 1471.75 68.46 o 4 2 0 2012.57 1903.28 81.94 o 5 2 0 553.41 659.01 43.09 o 6 2 0 708.60 744.90 52.36 o 7 2 0 1383.82 1539.84 78.40 o 8 2 0 1420.83 1390.43 91.24 o 9 2 0 492.06 508.53 60.75 o 10 2 0 150.20 166.13 37.62 o 11 2 0 0.80 -5.36 37.21 o 12 2 0 440.35 196.55 98.46 o 13 2 0 21.94 -60.18 60.18 o -13 3 0 534.47 688.13 162.99 o -12 3 0 83.83 10.44 63.39 o -11 3 0 284.43 179.66 67.86 o -10 3 0 484.35 418.76 59.46 o -9 3 0 265.62 265.57 42.97 o -8 3 0 321.02 302.98 29.52 o -7 3 0 1120.61 1199.46 52.25 o -6 3 0 1413.16 1506.05 88.98 o -5 3 0 3933.66 3970.50 296.11 o -4 3 0 157.20 137.03 20.72 o -3 3 0 296.39 352.46 23.70 o -2 3 0 138.85 123.11 22.45 o -1 3 0 3157.97 2885.10 76.04 o 0 3 0 2930.32 3031.07 172.22 o 1 3 0 4013.30 4198.05 145.26 o 2 3 0 3350.17 3368.63 119.67 o 3 3 0 70.39 30.48 28.71 o 4 3 0 142.93 211.74 59.29 o 5 3 0 2245.84 2346.49 112.79 o 6 3 0 694.11 833.88 48.78 o 7 3 0 208.80 236.27 32.87 o 8 3 0 2369.25 2544.43 166.99 o 9 3 0 166.10 201.76 32.38 o 10 3 0 37.54 53.92 31.67 o 11 3 0 0.03 -12.34 43.03 o 12 3 0 27.94 41.76 83.89 o 13 3 0 0.69 -9.32 82.77 o -13 4 0 11.94 54.06 140.19 o -12 4 0 180.90 16.41 81.29 o -11 4 0 278.54 341.43 83.87 o -10 4 0 191.30 241.82 146.92 o -9 4 0 160.17 185.51 30.09 o -8 4 0 39.05 28.57 19.04 o -7 4 0 74.33 77.30 21.41 o -6 4 0 463.44 493.13 49.38 o -5 4 0 6672.16 7256.99 230.89 o -4 4 0 58.26 56.22 19.00 o -3 4 0 447.97 381.62 38.94 o -2 4 0 32.94 18.13 12.32 o -1 4 0 1574.35 1392.08 52.27 o 0 4 0 150.45 150.01 21.26 o 1 4 0 2224.01 2184.77 125.68 o 2 4 0 340.48 359.10 33.95 o 3 4 0 2829.38 2709.44 119.72 o 4 4 0 331.31 292.18 34.52 o 5 4 0 550.02 490.36 52.59 o 6 4 0 36.79 54.37 31.80 o 7 4 0 2039.97 2359.89 146.30 o 8 4 0 240.00 289.34 44.04 o 9 4 0 262.17 170.88 46.55 o 10 4 0 184.03 145.03 43.31 o 11 4 0 332.78 254.23 56.05 o 12 4 0 46.79 37.28 79.04 o 13 4 0 21.73 59.65 101.41 o -13 5 0 93.33 71.22 93.21 o -12 5 0 37.44 82.40 87.99 o -11 5 0 168.04 88.23 50.88 o -10 5 0 103.93 160.90 65.96 o -9 5 0 42.88 23.36 22.08 o -8 5 0 1053.77 1110.25 88.89 o -7 5 0 1681.98 1824.51 168.73 o -6 5 0 1096.25 1226.13 82.38 o -5 5 0 358.46 343.19 33.61 o -4 5 0 120.55 143.93 22.54 o -3 5 0 3710.61 3549.52 107.36 o -2 5 0 193.51 146.14 18.72 o -1 5 0 1214.92 1150.84 39.39 o 0 5 0 88.20 109.69 18.29 o 1 5 0 1447.15 1224.88 89.38 o 2 5 0 1816.29 2018.18 140.77 o 3 5 0 242.37 240.63 52.40 o 4 5 0 183.45 188.97 38.22 o 5 5 0 4787.85 5319.71 308.83 o 6 5 0 59.52 36.97 26.70 o 7 5 0 178.47 195.77 33.25 o 8 5 0 0.17 4.90 35.29 o 9 5 0 617.16 782.65 70.46 o 10 5 0 38.18 -36.54 51.59 o 11 5 0 4.80 54.64 46.40 o 12 5 0 48.61 -42.13 88.74 o -13 6 0 8.30 -93.58 93.58 o -12 6 0 350.45 329.67 110.01 o -11 6 0 0.23 -5.20 32.22 o -10 6 0 110.78 115.78 50.23 o -9 6 0 95.00 96.60 30.08 o -8 6 0 25.83 55.85 28.43 o -7 6 0 87.96 55.73 25.62 o -6 6 0 1063.16 1138.90 125.13 o -5 6 0 2169.64 2449.52 147.39 o -4 6 0 1016.03 963.27 60.41 o -3 6 0 127.49 175.16 23.91 o -2 6 0 672.68 650.96 35.30 o -1 6 0 2158.65 1817.00 57.41 o 0 6 0 734.65 686.87 74.13 o 1 6 0 464.08 466.71 29.37 o 2 6 0 179.62 172.21 14.66 o 3 6 0 3881.68 4011.97 220.86 o 4 6 0 693.41 746.94 72.02 o 5 6 0 216.44 242.54 26.63 o 6 6 0 17.28 1.05 47.88 o 7 6 0 683.59 750.75 62.33 o 8 6 0 41.99 27.61 33.39 o 9 6 0 161.23 98.54 133.68 o 10 6 0 3.10 68.95 53.50 o 11 6 0 108.04 -4.85 95.45 o 12 6 0 48.57 108.50 103.65 o -12 7 0 17.07 167.41 124.16 o -11 7 0 22.08 0.43 44.93 o -10 7 0 383.82 432.30 55.35 o -9 7 0 20.29 60.79 32.57 o -8 7 0 162.98 99.94 33.53 o -7 7 0 330.82 317.48 52.41 o -6 7 0 1303.96 1386.27 87.31 o -5 7 0 586.76 649.18 51.89 o -4 7 0 685.04 642.15 50.65 o -3 7 0 258.34 237.40 32.40 o -2 7 0 1270.34 1143.23 55.64 o -1 7 0 22.63 -17.83 21.04 o 0 7 0 77.44 84.79 26.95 o 1 7 0 13.43 -17.18 17.18 o 2 7 0 1035.10 981.27 87.04 o 3 7 0 48.66 43.91 32.36 o 4 7 0 792.10 834.01 42.84 o 5 7 0 103.04 127.07 37.86 o 6 7 0 169.03 197.88 32.46 o 7 7 0 134.59 127.69 33.91 o 8 7 0 42.96 3.79 33.65 o 9 7 0 46.87 102.80 44.89 o 10 7 0 0.68 -19.64 68.23 o 11 7 0 62.71 72.33 130.13 o -12 8 0 62.13 -5.22 83.89 o -11 8 0 1.46 -35.93 39.42 o -10 8 0 297.69 279.51 52.96 o -9 8 0 154.22 161.66 41.27 o -8 8 0 120.50 94.81 28.85 o -7 8 0 1.48 19.64 35.49 o -6 8 0 242.42 282.15 69.14 o -5 8 0 86.96 92.18 26.47 o -4 8 0 399.41 275.54 31.14 o -3 8 0 251.77 260.36 33.86 o -2 8 0 556.19 555.75 41.14 o -1 8 0 179.54 172.58 36.58 o 0 8 0 856.70 830.46 65.10 o 1 8 0 187.26 238.40 45.07 o 2 8 0 140.12 134.93 37.90 o 3 8 0 40.35 34.82 31.63 o 4 8 0 333.10 446.21 58.46 o 5 8 0 54.04 50.26 10.46 o 6 8 0 236.54 273.06 59.84 o 7 8 0 20.70 46.46 24.43 o 8 8 0 214.41 183.14 43.50 o 9 8 0 9.02 -17.81 29.45 o 10 8 0 161.17 143.18 98.81 o 11 8 0 153.38 190.54 127.15 o -11 9 0 74.41 232.66 118.94 o -10 9 0 55.09 24.46 49.63 o -9 9 0 24.47 -37.29 37.29 o -8 9 0 195.64 165.66 48.14 o -7 9 0 429.48 457.22 53.79 o -6 9 0 830.79 934.69 82.24 o -5 9 0 48.71 27.85 27.52 o -4 9 0 18.17 15.58 39.39 o -3 9 0 66.48 25.11 23.18 o -2 9 0 13.90 36.05 27.49 o -1 9 0 701.32 700.99 60.24 o 0 9 0 3.95 26.43 48.66 o 1 9 0 1360.36 1519.53 97.78 o 2 9 0 609.19 682.43 68.28 o 3 9 0 338.10 370.13 75.34 o 4 9 0 293.64 323.84 104.23 o 5 9 0 36.11 15.40 47.06 o 6 9 0 269.19 213.70 71.57 o 7 9 0 0.12 -66.36 66.36 o 8 9 0 194.81 269.97 101.80 o 9 9 0 101.19 35.42 96.20 o 10 9 0 0.46 0.00 110.36 o -10 10 0 2.45 -7.46 41.87 o -9 10 0 191.07 173.30 52.80 o -8 10 0 13.20 -43.85 43.85 o -7 10 0 80.93 59.83 36.21 o -6 10 0 253.76 238.72 46.10 o -5 10 0 715.42 746.16 60.32 o -4 10 0 399.25 459.51 51.59 o -3 10 0 128.20 139.09 40.83 o -2 10 0 1493.04 1820.00 253.86 o -1 10 0 1086.31 1149.14 101.70 o 0 10 0 152.64 204.29 51.41 o 1 10 0 103.32 61.91 45.51 o 2 10 0 988.85 1283.26 107.27 o 3 10 0 149.40 207.39 65.63 o 4 10 0 296.61 435.63 121.39 o 5 10 0 147.98 87.11 65.38 o 6 10 0 673.73 607.66 173.08 o 7 10 0 18.25 -15.66 88.74 o 8 10 0 276.39 218.15 129.77 o 9 10 0 29.34 -30.95 98.06 o -9 11 0 10.98 -6.57 50.81 o -8 11 0 15.00 4.47 54.81 o -7 11 0 568.28 640.05 124.58 o -6 11 0 3.41 -15.61 46.89 o -5 11 0 51.43 0.84 35.64 o -4 11 0 168.90 167.44 48.42 o -3 11 0 600.48 558.42 68.51 o -2 11 0 56.27 103.18 45.91 o -1 11 0 71.49 82.81 42.44 o 0 11 0 313.06 367.30 104.98 o 1 11 0 512.37 627.52 74.89 o 2 11 0 729.31 824.92 96.65 o 3 11 0 144.45 73.40 59.87 o 4 11 0 312.68 407.61 102.18 o 5 11 0 25.30 -26.84 90.97 o 6 11 0 39.35 10.81 85.75 o 7 11 0 0.25 175.98 111.85 o 8 11 0 373.90 185.35 142.83 o -8 12 0 57.07 4.47 60.03 o -7 12 0 96.56 168.91 98.44 o -6 12 0 6.99 0.00 57.42 o -5 12 0 704.36 818.79 122.73 o -4 12 0 20.85 -1.13 45.98 o -3 12 0 7.52 -3.58 41.12 o -2 12 0 51.63 47.45 93.40 o -1 12 0 805.51 803.59 86.23 o 0 12 0 4.23 37.83 48.19 o 1 12 0 16.16 25.13 57.07 o 2 12 0 27.12 98.06 92.84 o 3 12 0 271.71 256.94 114.86 o 4 12 0 131.57 82.03 104.03 o 5 12 0 15.54 -10.81 93.21 o 6 12 0 122.66 207.69 169.28 o 7 12 0 247.88 157.74 146.92 o -7 13 0 446.31 401.66 110.02 o -6 13 0 0.85 -53.69 63.38 o -5 13 0 31.64 39.89 94.70 o -4 13 0 44.20 -10.07 71.59 o -3 13 0 720.98 678.91 151.45 o -2 13 0 58.92 153.99 85.01 o -1 13 0 8.92 -59.28 80.91 o 0 13 0 5.00 -16.40 76.43 o 1 13 0 323.91 209.58 99.20 o 2 13 0 6.73 49.96 83.14 o 3 13 0 185.47 172.65 133.87 o 4 13 0 36.07 78.30 106.26 o 5 13 0 93.50 184.19 133.86 o -5 14 0 32.21 86.13 121.55 o -4 14 0 12.66 -87.99 87.99 o -3 14 0 0.77 10.44 84.63 o -2 14 0 4.18 -59.28 123.78 o -1 14 0 262.09 355.38 125.67 o 0 14 0 0.04 77.55 105.14 o 1 14 0 4.12 83.89 106.26 o 2 14 0 18.75 -95.82 152.12 o 3 14 0 22.30 221.09 136.09 o -1 -14 1 141.21 41.02 116.71 o 0 -14 1 0.93 -75.31 104.02 o 1 -14 1 126.29 -137.21 137.21 o 2 -14 1 0.56 -90.23 107.38 o 3 -14 1 68.74 -33.18 116.70 o -4 -13 1 8.49 51.82 103.65 o -3 -13 1 197.80 277.43 127.15 o -2 -13 1 1.32 -46.23 109.61 o -1 -13 1 3.70 80.53 103.65 o 0 -13 1 51.73 -91.35 91.35 o 2 -13 1 0.28 133.85 122.66 o 3 -13 1 174.15 241.63 88.00 o 4 -13 1 20.76 -16.03 75.31 o 5 -13 1 196.68 279.29 100.31 o 6 -13 1 32.78 -97.69 97.69 o -6 -12 1 274.47 262.52 145.43 o -5 -12 1 146.08 118.57 112.61 o -4 -12 1 50.02 181.58 164.43 o -3 -12 1 128.97 45.49 107.76 o -2 -12 1 35.74 56.67 90.97 o -1 -12 1 325.91 311.39 113.37 o 0 -12 1 0.15 -22.39 56.73 o 1 -12 1 47.57 46.63 61.54 o 2 -12 1 136.33 80.86 57.35 o 3 -12 1 206.24 390.45 162.58 o 4 -12 1 0.18 38.71 44.27 o 5 -12 1 1.72 72.70 62.26 o 6 -12 1 2.54 0.00 45.49 o 7 -12 1 207.91 231.56 103.66 o -7 -11 1 8.46 10.81 173.37 o -6 -11 1 0.21 49.21 104.39 o -5 -11 1 37.46 199.10 110.74 o -4 -11 1 1120.31 1334.36 233.96 o -3 -11 1 41.19 44.37 77.93 o -2 -11 1 13.56 33.56 72.33 o -1 -11 1 56.36 -17.45 60.96 o 0 -11 1 374.23 394.78 68.00 o 1 -11 1 1517.05 1667.88 129.58 o 2 -11 1 71.05 33.55 36.04 o 3 -11 1 267.28 395.14 71.32 o 4 -11 1 152.70 284.05 52.18 o 5 -11 1 337.60 422.16 63.57 o 6 -11 1 75.00 89.32 57.59 o 7 -11 1 131.21 197.25 86.51 o 8 -11 1 57.28 28.34 56.30 o 9 -11 1 117.74 4.85 91.72 o -8 -10 1 52.14 146.90 110.36 o -7 -10 1 0.20 -127.88 127.88 o -6 -10 1 566.71 473.32 139.87 o -5 -10 1 65.99 113.72 81.28 o -4 -10 1 36.41 61.18 58.64 o -3 -10 1 35.98 2.76 43.26 o -2 -10 1 351.89 483.52 83.91 o -1 -10 1 27.56 -30.22 112.23 o 0 -10 1 304.06 227.83 59.15 o 1 -10 1 39.70 0.43 61.33 o 2 -10 1 516.99 559.53 72.55 o 3 -10 1 52.79 35.97 99.18 o 4 -10 1 3.09 72.37 39.27 o 5 -10 1 36.92 39.77 44.48 o 6 -10 1 121.43 143.49 32.51 o 7 -10 1 81.28 82.81 45.36 o 8 -10 1 104.18 86.65 89.49 o 9 -10 1 19.65 -7.78 42.69 o 10 -10 1 40.88 -8.95 41.01 o -9 -9 1 18.84 30.57 111.85 o -8 -9 1 124.53 -5.22 87.62 o -7 -9 1 21.43 17.92 39.71 o -6 -9 1 1.25 -23.04 34.11 o -5 -9 1 37.84 24.75 16.49 o -4 -9 1 407.21 451.08 77.36 o -3 -9 1 572.29 588.94 37.59 o -2 -9 1 49.00 30.88 42.64 o -1 -9 1 298.05 311.81 35.33 o 0 -9 1 2844.41 3251.00 238.04 o 1 -9 1 15.63 27.49 21.16 o 2 -9 1 245.95 223.42 46.51 o 3 -9 1 38.65 43.49 27.63 o 4 -9 1 2600.26 3137.08 335.21 o 5 -9 1 3.24 27.41 24.49 o 6 -9 1 207.50 228.02 46.89 o 7 -9 1 0.46 -36.05 36.05 o 8 -9 1 315.95 338.90 58.80 o 9 -9 1 12.64 9.65 33.52 o 10 -9 1 62.52 60.59 55.03 o 11 -9 1 6.99 -53.69 82.77 o -10 -8 1 263.96 373.27 137.60 o -9 -8 1 38.54 139.82 129.75 o -8 -8 1 13.88 29.29 71.96 o -7 -8 1 63.85 54.96 38.31 o -6 -8 1 203.70 204.63 63.00 o -5 -8 1 54.82 51.61 56.67 o -4 -8 1 6.53 52.23 41.34 o -3 -8 1 18.86 4.41 16.89 o -2 -8 1 1756.54 1834.19 79.75 o -1 -8 1 137.36 141.85 25.80 o 0 -8 1 23.10 26.01 22.69 o 1 -8 1 50.61 55.93 21.91 o 2 -8 1 2390.89 2476.48 161.05 o 3 -8 1 11.61 8.67 33.68 o 4 -8 1 161.89 152.74 38.29 o 5 -8 1 37.54 26.55 23.14 o 6 -8 1 469.61 424.91 44.91 o 7 -8 1 73.33 86.90 28.97 o 8 -8 1 131.49 139.81 34.79 o 9 -8 1 74.33 95.73 41.25 o 10 -8 1 155.33 174.66 42.67 o 11 -8 1 0.67 33.87 49.81 o -10 -7 1 0.32 -4.85 96.94 o -9 -7 1 139.68 160.11 59.47 o -8 -7 1 167.74 142.98 46.67 o -7 -7 1 5.55 26.37 41.68 o -6 -7 1 0.17 6.40 32.11 o -5 -7 1 281.14 340.01 66.70 o -4 -7 1 610.69 746.96 73.28 o -3 -7 1 1078.25 1273.55 150.98 o -2 -7 1 346.04 358.10 47.46 o -1 -7 1 1213.12 1248.95 130.66 o 0 -7 1 1896.60 1937.81 81.38 o 1 -7 1 0.79 15.81 18.05 o 2 -7 1 2.38 17.32 19.30 o 3 -7 1 690.18 663.10 38.68 o 4 -7 1 142.45 134.23 19.77 o 5 -7 1 69.34 84.57 38.21 o 6 -7 1 37.17 33.59 24.60 o 7 -7 1 1067.82 1077.76 83.03 o 8 -7 1 361.27 386.18 40.72 o 9 -7 1 503.17 544.51 70.05 o 10 -7 1 0.77 -9.19 28.89 o 11 -7 1 18.90 -16.16 34.23 o 12 -7 1 709.23 860.17 167.86 o -11 -6 1 486.36 531.84 132.03 o -10 -6 1 0.70 52.57 114.83 o -9 -6 1 202.91 50.65 93.97 o -8 -6 1 133.36 144.09 52.13 o -7 -6 1 573.72 597.69 60.25 o -6 -6 1 1178.20 1523.90 147.62 o -5 -6 1 459.52 522.34 58.55 o -4 -6 1 429.70 424.21 87.10 o -3 -6 1 892.95 883.95 69.64 o -2 -6 1 962.18 1093.33 88.47 o -1 -6 1 3080.34 3264.35 255.79 o 0 -6 1 653.92 768.55 39.78 o 1 -6 1 2839.65 2764.70 137.42 o 2 -6 1 572.11 544.51 34.15 o 3 -6 1 999.71 1039.25 42.40 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