data_2020297 _cell_angle_alpha 90.000 _cell_angle_beta 106.521 _cell_angle_gamma 90.000 _cell_length_a 13.9431 _cell_length_b 9.2078 _cell_length_c 14.8020 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8093 _cod_data_source_file yf3094IVsup5.hkl _cod_data_source_block IV _shelx_title ' 197cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 9353.03 8179.52 132.62 o 4 0 0 258.11 326.94 20.53 o 5 0 0 2053.17 1990.17 23.88 o 6 0 0 244.32 331.21 11.77 o 7 0 0 4565.54 4658.63 64.73 o 8 0 0 885.01 916.85 20.20 o 9 0 0 300.74 311.22 16.74 o 10 0 0 4895.74 4702.83 64.33 o 11 0 0 1620.56 1597.47 39.24 o 12 0 0 17.03 -8.67 21.84 o 13 0 0 2722.05 2688.85 51.13 o 14 0 0 4.60 7.12 23.59 o 15 0 0 117.16 144.49 15.85 o 16 0 0 157.33 312.88 95.54 o 2 1 0 234.28 204.76 9.83 o 3 1 0 4163.87 4145.02 34.60 o 4 1 0 159.88 172.08 11.19 o 5 1 0 26.69 8.08 14.24 o 6 1 0 0.04 19.05 10.04 o 7 1 0 62.62 34.71 11.98 o 8 1 0 278.69 312.36 13.34 o 9 1 0 129.46 152.30 14.38 o 10 1 0 0.33 11.73 14.72 o 11 1 0 1663.20 1675.51 26.60 o 12 1 0 743.48 741.66 20.60 o 13 1 0 85.60 71.39 19.77 o 14 1 0 19.54 15.94 20.45 o 15 1 0 25.93 42.15 31.90 o 16 1 0 23.48 52.59 30.12 o 0 2 0 0.50 2.80 15.49 o 1 2 0 2790.03 2763.22 26.81 o 2 2 0 138.63 170.07 16.01 o 3 2 0 94.30 100.37 8.95 o 4 2 0 567.22 526.65 14.95 o 5 2 0 2716.21 2815.32 28.94 o 6 2 0 4001.96 4284.75 39.67 o 7 2 0 603.67 638.88 16.29 o 8 2 0 1034.19 1105.21 19.83 o 9 2 0 89.47 85.34 16.17 o 10 2 0 28.88 40.40 14.35 o 11 2 0 12.20 45.46 14.36 o 12 2 0 38.33 59.37 16.79 o 13 2 0 4.28 -19.38 19.38 o 14 2 0 244.59 210.09 20.17 o 15 2 0 38.81 111.73 27.52 o 16 2 0 120.30 173.95 29.58 o 1 3 0 3123.69 2977.47 31.31 o 2 3 0 698.36 689.36 14.18 o 3 3 0 741.57 728.10 15.03 o 4 3 0 107.01 71.96 12.65 o 5 3 0 773.38 831.90 17.32 o 6 3 0 1258.93 1476.70 22.94 o 7 3 0 2.30 -14.00 14.00 o 8 3 0 258.40 289.77 14.96 o 9 3 0 88.98 88.74 14.89 o 10 3 0 194.75 186.21 15.73 o 11 3 0 130.62 117.57 18.76 o 12 3 0 306.69 246.39 15.46 o 13 3 0 126.52 83.65 19.33 o 14 3 0 12.55 -8.22 23.10 o 15 3 0 6.05 -10.59 26.10 o 0 4 0 5461.40 5649.87 75.11 o 1 4 0 6984.63 7313.64 60.48 o 2 4 0 4305.10 4524.30 43.88 o 3 4 0 35.41 27.49 13.23 o 4 4 0 1887.22 1928.54 24.23 o 5 4 0 41.88 54.51 12.07 o 6 4 0 1725.83 1657.13 34.01 o 7 4 0 325.71 338.87 17.35 o 8 4 0 0.07 1.51 15.91 o 9 4 0 1968.67 1973.54 31.22 o 10 4 0 9.87 31.36 20.93 o 11 4 0 783.90 764.17 21.59 o 12 4 0 320.97 321.30 18.68 o 13 4 0 95.25 79.08 44.08 o 14 4 0 7.99 0.00 29.76 o 15 4 0 1.57 -27.61 27.61 o 1 5 0 1465.45 1657.55 21.11 o 2 5 0 11.38 4.11 16.09 o 3 5 0 4.56 -12.64 17.31 o 4 5 0 522.69 527.59 16.95 o 5 5 0 102.02 159.20 15.17 o 6 5 0 0.22 -10.78 13.10 o 7 5 0 66.61 26.73 28.42 o 8 5 0 12.20 5.48 23.14 o 9 5 0 168.01 196.20 17.27 o 10 5 0 73.01 87.20 24.86 o 11 5 0 498.72 463.62 20.64 o 12 5 0 6.79 19.22 16.85 o 13 5 0 10.27 16.84 21.42 o 14 5 0 9.39 87.93 36.67 o 0 6 0 370.68 354.18 25.17 o 1 6 0 2485.99 2471.54 29.61 o 2 6 0 197.35 178.75 17.71 o 3 6 0 1447.89 1415.18 26.15 o 4 6 0 1109.85 1080.07 23.25 o 5 6 0 1910.17 1913.43 29.25 o 6 6 0 2148.91 2080.42 30.25 o 7 6 0 2935.50 2930.26 49.49 o 8 6 0 2362.61 2316.51 39.34 o 9 6 0 347.34 286.99 29.57 o 10 6 0 304.28 415.58 29.27 o 11 6 0 35.38 99.85 55.33 o 12 6 0 689.04 751.05 39.98 o 13 6 0 33.30 29.02 32.70 o 14 6 0 14.84 23.57 35.32 o 1 7 0 96.13 81.10 15.47 o 2 7 0 21.16 29.74 17.87 o 3 7 0 218.27 233.03 22.28 o 4 7 0 245.92 290.28 22.87 o 5 7 0 8.77 -16.71 22.53 o 6 7 0 319.86 332.31 17.90 o 7 7 0 0.10 0.63 14.29 o 8 7 0 128.66 106.46 16.63 o 9 7 0 18.00 -27.29 27.29 o 10 7 0 10.22 -16.66 25.60 o 11 7 0 146.96 165.11 33.71 o 12 7 0 1.03 17.81 32.12 o 13 7 0 117.63 159.28 66.97 o 0 8 0 28.64 45.51 24.92 o 1 8 0 327.33 280.64 15.70 o 2 8 0 67.44 5.55 18.96 o 3 8 0 6.92 -19.01 19.01 o 4 8 0 0.07 0.44 19.24 o 5 8 0 763.82 796.09 26.12 o 6 8 0 17.68 22.47 17.27 o 7 8 0 72.22 72.57 29.53 o 8 8 0 69.85 49.67 21.74 o 9 8 0 23.35 61.88 44.05 o 10 8 0 9.88 35.21 39.41 o 11 8 0 4.83 42.07 41.52 o 1 9 0 55.29 52.76 20.28 o 2 9 0 0.00 -9.26 20.14 o 3 9 0 35.47 75.93 22.82 o 4 9 0 14.12 12.38 19.71 o 5 9 0 0.05 -14.22 26.48 o 6 9 0 55.88 17.86 21.68 o 7 9 0 30.96 -18.67 30.59 o 8 9 0 0.00 29.13 30.14 o 9 9 0 0.54 -3.11 43.59 o 10 9 0 40.95 44.38 43.75 o 0 10 0 736.07 720.20 32.20 o 1 10 0 978.06 978.75 42.12 o 2 10 0 4.51 57.41 22.76 o 3 10 0 511.22 515.53 32.53 o 4 10 0 975.88 971.77 55.56 o 5 10 0 40.62 38.50 34.67 o 6 10 0 236.32 365.63 50.96 o 7 10 0 380.26 401.71 56.45 o 1 11 0 89.46 22.95 44.52 o 2 11 0 82.94 131.01 32.23 o 3 11 0 58.31 102.51 38.50 o 4 11 0 27.96 27.32 39.46 o -16 1 1 99.75 79.70 23.04 o -15 1 1 62.18 63.54 27.06 o -14 1 1 18.75 28.35 13.93 o -13 1 1 401.61 408.66 17.25 o -12 1 1 1448.97 1378.37 24.05 o -11 1 1 1411.21 1404.54 23.68 o -10 1 1 10.39 34.65 21.44 o -9 1 1 321.22 310.48 15.24 o -8 1 1 6.98 35.94 8.25 o -7 1 1 4970.98 5153.99 37.55 o -6 1 1 4150.65 4001.91 28.54 o -5 1 1 62.52 45.70 12.99 o -4 1 1 744.40 728.09 12.82 o -3 1 1 351.54 366.16 11.04 o -2 1 1 2732.61 2594.04 45.01 o -1 1 1 1.86 -5.60 5.60 o 2 1 1 3164.61 3109.38 30.51 o 3 1 1 3457.21 3309.38 29.10 o 4 1 1 4139.82 4004.25 37.76 o 5 1 1 183.46 115.17 7.76 o 6 1 1 6.56 35.55 8.30 o 7 1 1 146.18 169.72 14.25 o 8 1 1 371.10 357.58 12.52 o 9 1 1 841.38 830.13 16.28 o 10 1 1 109.31 105.12 15.93 o 11 1 1 104.39 122.43 17.07 o 12 1 1 604.66 636.36 22.45 o 13 1 1 125.26 129.83 20.33 o 14 1 1 10.76 37.23 21.24 o 15 1 1 5.47 5.00 20.59 o 16 1 1 0.26 -4.41 23.47 o -16 2 1 66.82 29.21 24.07 o -15 2 1 15.61 -19.21 19.21 o -14 2 1 90.35 80.70 16.44 o -13 2 1 548.82 509.40 22.77 o -12 2 1 0.62 10.97 15.61 o -11 2 1 298.36 322.14 18.17 o -10 2 1 24.18 51.19 15.84 o -9 2 1 12.73 23.72 13.56 o -8 2 1 626.26 625.84 15.98 o -7 2 1 626.92 594.91 13.79 o -6 2 1 1871.46 2086.45 25.10 o -5 2 1 1046.53 1102.00 19.19 o -4 2 1 2201.95 2155.53 22.03 o -3 2 1 1188.51 1162.64 14.06 o -2 2 1 1833.78 1759.28 18.10 o -1 2 1 959.82 953.25 14.67 o 0 2 1 7291.97 7239.79 66.03 o 1 2 1 5000.07 4935.21 51.01 o 2 2 1 3310.13 3248.10 34.95 o 3 2 1 535.63 571.95 14.28 o 4 2 1 2811.64 2830.51 32.08 o 5 2 1 4128.87 4055.14 41.07 o 6 2 1 246.05 360.45 15.92 o 7 2 1 699.75 694.34 16.87 o 8 2 1 79.86 87.34 14.55 o 9 2 1 349.41 351.47 17.08 o 10 2 1 40.59 27.75 16.43 o 11 2 1 1.92 -15.61 15.61 o 12 2 1 263.14 264.03 16.58 o 13 2 1 108.85 115.42 20.57 o 14 2 1 15.13 7.10 23.99 o 15 2 1 414.35 472.06 31.29 o -16 3 1 1.81 29.17 27.66 o -15 3 1 21.02 27.90 25.91 o -14 3 1 12.11 24.84 25.47 o -13 3 1 179.17 139.91 24.07 o -12 3 1 151.67 77.21 23.70 o -11 3 1 212.70 198.07 20.79 o -10 3 1 387.57 395.11 17.30 o -9 3 1 1333.29 1305.28 23.68 o -8 3 1 1.52 16.05 14.21 o -7 3 1 31.61 32.50 12.16 o -6 3 1 127.53 171.36 13.90 o -5 3 1 28.67 43.17 8.52 o -4 3 1 61.75 54.08 9.73 o -3 3 1 1262.97 1224.18 14.66 o -2 3 1 67.13 79.94 14.09 o -1 3 1 30.21 41.77 12.53 o 0 3 1 254.50 295.87 13.02 o 1 3 1 206.33 189.42 14.83 o 2 3 1 198.15 184.41 17.06 o 3 3 1 133.50 103.64 11.48 o 4 3 1 31.45 19.41 10.11 o 5 3 1 32.51 32.09 13.28 o 6 3 1 250.51 217.50 13.54 o 7 3 1 87.25 82.51 14.82 o 8 3 1 7.63 47.99 18.69 o 9 3 1 17.62 9.85 15.73 o 10 3 1 23.25 28.67 16.97 o 11 3 1 2.05 -15.71 15.71 o 12 3 1 69.95 61.62 16.05 o 13 3 1 48.97 36.68 17.24 o 14 3 1 48.93 30.20 23.22 o 15 3 1 0.23 -17.04 26.21 o -15 4 1 1.14 -8.89 28.75 o -14 4 1 6.99 4.50 24.82 o -13 4 1 150.32 156.22 28.69 o -12 4 1 541.24 524.97 23.43 o -11 4 1 34.12 27.03 21.39 o -10 4 1 30.70 33.47 16.98 o -9 4 1 13.62 30.24 16.14 o -8 4 1 1155.77 1104.75 27.54 o -7 4 1 403.67 397.64 17.82 o -6 4 1 156.27 159.43 20.08 o -5 4 1 1042.28 1002.67 21.88 o -4 4 1 146.86 149.83 11.59 o -3 4 1 1548.68 1520.28 21.95 o -2 4 1 116.88 115.24 10.50 o -1 4 1 509.29 491.77 14.81 o 0 4 1 0.12 -10.80 10.80 o 1 4 1 3957.71 4061.38 39.47 o 2 4 1 269.35 287.80 15.56 o 3 4 1 21.63 16.12 12.49 o 4 4 1 165.96 163.53 12.73 o 5 4 1 902.55 931.10 18.80 o 6 4 1 56.49 16.31 14.44 o 7 4 1 6.01 17.18 16.48 o 8 4 1 1519.04 1494.52 27.91 o 9 4 1 86.37 112.78 19.39 o 10 4 1 32.95 8.79 17.43 o 11 4 1 2.94 6.58 17.12 o 12 4 1 580.85 580.46 25.05 o 13 4 1 48.60 54.25 18.82 o 14 4 1 151.89 91.78 29.97 o 15 4 1 166.51 120.99 35.27 o -15 5 1 177.09 157.65 46.83 o -14 5 1 136.87 54.43 37.05 o -13 5 1 131.24 117.66 23.80 o -12 5 1 33.11 46.47 32.98 o -11 5 1 703.60 693.25 24.07 o -10 5 1 604.46 550.29 21.44 o -9 5 1 93.68 108.79 15.91 o -8 5 1 1265.52 1294.47 25.93 o -7 5 1 2301.71 2339.24 32.22 o -6 5 1 1316.46 1361.65 28.15 o -5 5 1 279.83 304.34 23.16 o -4 5 1 742.40 717.17 18.44 o -3 5 1 667.44 716.63 17.67 o -2 5 1 99.94 103.91 11.81 o -1 5 1 87.53 50.47 13.34 o 0 5 1 910.57 914.78 19.19 o 1 5 1 252.33 292.43 13.00 o 2 5 1 1541.15 1580.26 27.06 o 3 5 1 1695.87 1720.75 26.58 o 4 5 1 0.85 8.82 12.78 o 5 5 1 968.07 967.53 20.72 o 6 5 1 597.27 592.75 17.55 o 7 5 1 1.14 -19.92 22.79 o 8 5 1 738.97 756.71 21.53 o 9 5 1 419.38 362.55 17.89 o 10 5 1 1237.23 1244.02 26.32 o 11 5 1 39.39 -10.06 30.25 o 12 5 1 102.35 107.86 18.43 o 13 5 1 235.48 246.51 27.88 o 14 5 1 120.52 217.57 39.77 o -14 6 1 0.00 15.30 47.30 o -13 6 1 121.41 123.67 31.67 o -12 6 1 9.01 4.20 29.34 o -11 6 1 70.81 40.96 22.21 o -10 6 1 95.40 145.94 22.72 o -9 6 1 213.85 224.87 21.13 o -8 6 1 8.74 17.57 13.02 o -7 6 1 171.61 202.86 16.86 o -6 6 1 36.07 42.36 19.04 o -5 6 1 14.08 28.90 16.77 o -4 6 1 278.83 332.77 18.52 o -3 6 1 168.62 191.95 17.58 o -2 6 1 86.13 94.00 11.60 o -1 6 1 66.75 77.50 18.64 o 0 6 1 160.61 196.27 16.17 o 1 6 1 33.50 51.79 23.44 o 2 6 1 46.19 83.45 20.60 o 3 6 1 29.38 32.88 17.88 o 4 6 1 1280.05 1253.42 25.60 o 5 6 1 976.89 984.89 22.02 o 6 6 1 119.96 126.25 17.33 o 7 6 1 1685.30 1692.96 26.96 o 8 6 1 187.30 147.58 32.19 o 9 6 1 410.81 443.02 25.29 o 10 6 1 587.86 589.26 28.14 o 11 6 1 33.19 3.51 25.56 o 12 6 1 28.41 63.59 29.55 o 13 6 1 0.02 110.66 43.72 o -13 7 1 26.45 34.74 47.94 o -12 7 1 581.52 564.17 40.20 o -11 7 1 10.19 -22.04 22.04 o -10 7 1 0.91 37.59 23.06 o -9 7 1 23.12 16.69 24.24 o -8 7 1 274.51 273.16 21.52 o -7 7 1 68.54 33.11 16.05 o -6 7 1 24.20 -23.13 23.87 o -5 7 1 4193.15 4236.21 51.90 o -4 7 1 1612.78 1645.29 31.43 o -3 7 1 144.38 221.22 24.74 o -2 7 1 387.35 351.99 15.46 o -1 7 1 25.32 0.04 13.87 o 0 7 1 0.55 -15.41 15.41 o 1 7 1 457.57 462.54 25.50 o 2 7 1 67.09 32.21 19.91 o 3 7 1 362.34 380.62 21.52 o 4 7 1 3.83 18.64 17.79 o 5 7 1 1147.18 1198.27 25.21 o 6 7 1 659.31 653.62 19.76 o 7 7 1 300.91 311.69 18.36 o 8 7 1 516.14 470.30 16.82 o 9 7 1 87.80 51.71 26.54 o 10 7 1 30.61 84.53 36.65 o 11 7 1 312.19 285.20 35.22 o 12 7 1 29.70 21.69 74.13 o -11 8 1 1.40 4.14 56.13 o -10 8 1 207.78 226.88 46.34 o -9 8 1 137.37 185.68 35.68 o -8 8 1 57.63 73.26 24.19 o -7 8 1 50.24 48.02 17.76 o -6 8 1 1.67 28.10 17.70 o -5 8 1 510.83 563.54 23.72 o -4 8 1 404.68 373.02 21.76 o -3 8 1 508.47 450.44 22.53 o -2 8 1 664.26 614.55 23.87 o -1 8 1 1216.76 1181.17 24.29 o 0 8 1 21.25 18.33 15.23 o 1 8 1 320.29 349.29 25.76 o 2 8 1 165.07 130.73 18.35 o 3 8 1 163.51 176.18 17.92 o 4 8 1 102.93 98.86 24.46 o 5 8 1 11.01 -11.76 16.96 o 6 8 1 356.46 350.42 18.02 o 7 8 1 9.59 54.95 19.04 o 8 8 1 576.44 583.30 25.88 o 9 8 1 200.70 266.27 34.31 o 10 8 1 216.92 346.52 46.54 o 11 8 1 6.24 1.32 59.22 o -10 9 1 64.19 103.11 54.18 o -9 9 1 0.00 -55.32 55.32 o -8 9 1 5.10 -5.51 37.28 o -7 9 1 117.65 95.84 22.50 o -6 9 1 430.42 466.66 34.77 o -5 9 1 12.96 27.88 20.71 o -4 9 1 18.62 47.31 22.23 o -3 9 1 43.28 87.99 21.74 o -2 9 1 124.95 76.21 20.12 o -1 9 1 192.73 175.03 22.27 o 0 9 1 28.29 1.67 17.59 o 1 9 1 6.28 20.26 19.50 o 2 9 1 280.84 272.62 23.64 o 3 9 1 0.76 30.05 30.40 o 4 9 1 24.66 -10.63 19.31 o 5 9 1 83.66 76.51 28.02 o 6 9 1 22.78 13.82 19.74 o 7 9 1 19.22 35.62 20.90 o 8 9 1 0.00 8.12 19.47 o 9 9 1 0.13 -52.98 52.98 o -8 10 1 0.06 124.42 69.28 o -7 10 1 19.03 -21.85 45.30 o -6 10 1 322.60 346.63 52.55 o -5 10 1 87.21 63.60 36.16 o -4 10 1 73.08 6.48 35.45 o -3 10 1 3.88 40.62 27.77 o -2 10 1 239.82 193.20 27.40 o -1 10 1 3.24 -13.12 33.41 o 0 10 1 3.39 49.19 16.20 o 1 10 1 834.24 822.63 40.63 o 2 10 1 76.51 88.25 23.52 o 3 10 1 10.78 8.91 42.58 o 4 10 1 262.35 240.66 35.10 o 5 10 1 233.73 255.50 35.30 o 6 10 1 110.03 163.81 58.43 o 7 10 1 136.53 159.22 53.79 o -4 11 1 37.34 -9.43 42.99 o -3 11 1 546.97 639.45 46.46 o -2 11 1 26.42 2.51 27.25 o -1 11 1 183.24 266.08 42.63 o 0 11 1 56.00 48.30 31.48 o 1 11 1 128.47 161.46 72.35 o 2 11 1 407.29 399.45 42.32 o 3 11 1 37.50 79.83 39.67 o -16 0 2 0.03 75.46 53.05 o -15 0 2 148.19 154.65 20.72 o -14 0 2 64.86 97.19 17.75 o -13 0 2 54.39 65.57 18.99 o -12 0 2 1150.82 1096.52 28.90 o -11 0 2 2103.28 2165.22 32.79 o -10 0 2 3.56 11.32 13.83 o -9 0 2 697.03 672.25 17.84 o -8 0 2 109.15 86.17 12.97 o -7 0 2 97.81 118.83 11.53 o -6 0 2 58.51 36.46 17.39 o -5 0 2 169.94 143.12 15.50 o -4 0 2 192.74 256.36 22.39 o -3 0 2 1267.54 1127.53 29.84 o -2 0 2 798.79 351.24 29.39 o 2 0 2 6378.01 6156.53 69.31 o 3 0 2 2.09 -1.89 35.99 o 4 0 2 395.26 434.51 16.55 o 5 0 2 266.55 225.93 14.20 o 6 0 2 4365.63 4581.67 51.04 o 7 0 2 1008.61 1066.15 21.92 o 8 0 2 23.72 28.56 20.16 o 9 0 2 351.58 347.87 19.83 o 10 0 2 14.79 20.97 24.45 o 11 0 2 2446.23 2449.41 60.92 o 12 0 2 1099.03 1017.98 49.32 o 13 0 2 162.26 131.43 61.49 o 14 0 2 68.22 49.64 33.14 o 15 0 2 2.03 40.46 24.13 o -16 1 2 5.31 24.03 28.46 o -15 1 2 230.94 199.01 15.29 o -14 1 2 19.85 26.87 13.33 o -13 1 2 134.06 135.00 15.19 o -12 1 2 110.59 131.21 16.79 o -11 1 2 11.95 12.85 14.59 o -10 1 2 15.28 21.99 9.86 o -9 1 2 791.82 824.30 19.88 o -8 1 2 0.78 -9.24 13.38 o -7 1 2 1807.03 1703.59 18.19 o -6 1 2 2166.34 2285.83 22.66 o -5 1 2 815.78 795.12 14.46 o -4 1 2 531.44 497.07 15.07 o -3 1 2 348.37 440.12 14.00 o -2 1 2 7243.41 6986.13 111.25 o -1 1 2 13237.17 11605.00 322.23 o 1 1 2 3941.51 3851.97 30.13 o 2 1 2 1761.66 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