data_2105778 _cell_angle_alpha 91.128 _cell_angle_beta 92.950 _cell_angle_gamma 94.213 _cell_length_a 4.8311 _cell_length_b 12.0457 _cell_length_c 16.6577 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bi5028Isup4.hkl _[local]_cod_data_source_block I _shelx_title ' jl49b in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.52 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 10834.92 11429.82 387.33 o 2 0 0 117.62 80.90 18.49 o 3 0 0 3834.69 4055.77 103.63 o 4 0 0 2883.69 3076.78 93.92 o 5 0 0 323.74 451.89 83.47 o 6 0 0 40.88 20.37 38.71 o -6 1 0 1.51 -39.14 39.14 o -5 1 0 1502.75 1553.14 68.07 o -4 1 0 1452.30 1470.11 61.27 o -3 1 0 3850.33 3937.47 172.20 o -2 1 0 26.85 -7.33 25.49 o 1 1 0 13748.17 13803.78 290.77 o 2 1 0 1419.24 1409.50 46.99 o 3 1 0 128.36 97.09 22.68 o 4 1 0 1420.40 1470.26 60.60 o 5 1 0 510.33 491.56 42.45 o 6 1 0 51.06 11.40 58.70 o -6 2 0 32.42 -12.58 38.66 o -5 2 0 306.60 296.79 37.97 o -4 2 0 135.42 114.51 32.97 o -3 2 0 575.77 520.04 22.60 o -2 2 0 6766.07 7357.23 160.13 o -1 2 0 3299.80 3795.23 132.85 o 1 2 0 7882.32 7898.21 146.82 o 2 2 0 1578.69 1384.04 28.85 o 3 2 0 880.19 820.79 36.66 o 4 2 0 0.30 -6.01 43.17 o 5 2 0 94.18 99.90 52.49 o 6 2 0 419.66 481.02 79.57 o -6 3 0 4.32 44.51 111.99 o -5 3 0 491.88 456.71 60.77 o -4 3 0 1219.68 1167.16 79.65 o -3 3 0 1414.22 1442.10 46.49 o -2 3 0 1186.60 1336.64 58.14 o -1 3 0 8622.53 8491.76 258.38 o 0 3 0 10418.54 10805.69 190.07 o 1 3 0 24.98 -32.92 32.92 o 2 3 0 155.60 165.23 14.81 o 3 3 0 213.06 226.23 15.01 o 4 3 0 869.33 904.25 45.62 o 5 3 0 56.85 5.29 30.47 o 6 3 0 5.04 -49.54 49.54 o -6 4 0 22.58 9.24 60.53 o -5 4 0 475.32 533.57 106.81 o -4 4 0 2252.59 2202.56 66.61 o -3 4 0 427.95 462.90 34.17 o -2 4 0 4171.36 4271.72 103.61 o -1 4 0 8651.25 8922.90 195.93 o 0 4 0 25570.86 25624.52 434.74 o 1 4 0 1306.13 991.39 38.29 o 2 4 0 13.60 3.32 8.16 o 3 4 0 137.68 124.81 13.83 o 4 4 0 1668.30 1560.46 58.47 o 5 4 0 139.81 152.96 30.08 o -6 5 0 51.37 62.13 63.88 o -5 5 0 396.28 351.09 63.08 o -4 5 0 3192.43 3247.97 91.54 o -3 5 0 3896.51 4063.15 106.03 o -2 5 0 1494.25 1457.47 49.54 o -1 5 0 2324.49 2529.72 74.39 o 0 5 0 7329.52 7302.38 133.38 o 1 5 0 14941.27 14403.04 389.56 o 2 5 0 3142.01 3179.64 71.43 o 3 5 0 103.52 101.69 18.01 o 4 5 0 413.84 361.46 15.21 o 5 5 0 236.96 166.37 29.79 o -5 6 0 90.19 77.31 23.01 o -4 6 0 4346.59 4622.41 138.11 o -3 6 0 4104.62 4204.50 144.48 o -2 6 0 1275.11 1259.87 50.76 o -1 6 0 2563.09 2858.15 77.31 o 0 6 0 553.75 521.14 27.47 o 1 6 0 3700.08 3508.88 96.53 o 2 6 0 1874.16 1880.28 51.98 o 3 6 0 403.17 422.69 29.72 o 4 6 0 1.47 2.30 25.98 o 5 6 0 113.99 94.92 25.18 o -5 7 0 0.18 36.91 27.97 o -4 7 0 72.56 54.75 28.55 o -3 7 0 2366.16 2423.26 78.59 o -2 7 0 5322.65 5669.72 116.32 o -1 7 0 1833.84 1885.23 52.63 o 0 7 0 1518.38 1538.51 53.59 o 1 7 0 98.89 50.07 24.20 o 2 7 0 2365.51 2411.56 64.98 o 3 7 0 92.31 96.78 26.25 o 4 7 0 36.99 50.56 24.07 o 5 7 0 19.50 183.19 72.96 o -5 8 0 184.03 183.51 42.05 o -4 8 0 995.81 980.37 52.90 o -3 8 0 54.20 58.51 28.53 o -2 8 0 1885.25 1816.55 53.99 o -1 8 0 3126.74 3168.63 73.19 o 0 8 0 1373.13 1280.52 34.71 o 1 8 0 981.53 941.71 46.88 o 2 8 0 2621.20 2552.43 70.47 o 3 8 0 55.55 73.54 25.35 o 4 8 0 57.62 115.53 28.02 o 5 8 0 3.49 78.53 75.98 o -5 9 0 513.66 708.87 64.83 o -4 9 0 1918.29 1965.46 65.06 o -3 9 0 172.18 160.27 41.52 o -2 9 0 131.53 205.18 44.84 o -1 9 0 979.18 942.61 37.66 o 0 9 0 785.55 777.19 29.17 o 1 9 0 2243.37 2119.85 68.24 o 2 9 0 131.26 129.78 29.88 o 3 9 0 0.65 32.78 28.61 o 4 9 0 95.36 93.02 53.36 o -5 10 0 62.95 6.93 40.03 o -4 10 0 2328.42 2375.66 73.13 o -3 10 0 2828.27 2965.32 79.75 o -2 10 0 1952.28 2016.01 60.61 o -1 10 0 1028.22 1009.35 64.87 o 0 10 0 1839.27 1855.29 47.20 o 1 10 0 1747.59 1648.00 108.15 o 2 10 0 856.75 940.36 46.74 o 3 10 0 167.20 206.52 36.85 o 4 10 0 23.09 61.65 34.81 o -4 11 0 63.73 86.35 33.88 o -3 11 0 3020.76 3214.17 86.88 o -2 11 0 6069.15 6360.75 135.76 o -1 11 0 360.43 335.57 43.39 o 0 11 0 47.89 62.57 17.67 o 1 11 0 1416.26 1427.87 56.30 o 2 11 0 420.47 476.81 43.17 o 3 11 0 91.17 154.76 35.64 o 4 11 0 42.39 163.20 142.09 o -4 12 0 107.36 116.70 50.63 o -3 12 0 63.80 18.82 33.25 o -2 12 0 1264.95 1248.94 52.26 o -1 12 0 962.79 951.83 43.61 o 0 12 0 851.86 834.07 34.00 o 1 12 0 28.16 65.74 32.66 o 2 12 0 327.51 359.00 43.04 o 3 12 0 148.99 177.34 41.98 o -3 13 0 545.91 586.88 45.80 o -2 13 0 194.25 156.47 31.48 o -1 13 0 345.38 371.36 47.02 o 0 13 0 150.77 141.02 24.70 o 1 13 0 7.03 -58.12 58.12 o 2 13 0 7.17 -35.86 38.89 o 3 13 0 64.09 60.61 51.10 o -3 14 0 676.19 699.57 51.37 o -2 14 0 43.60 -34.84 34.84 o -1 14 0 130.69 113.46 29.29 o 0 14 0 64.37 172.84 42.33 o 1 14 0 28.44 91.00 39.71 o 2 14 0 22.49 12.63 65.47 o -2 15 0 646.70 659.72 59.56 o -1 15 0 192.95 190.20 50.02 o 0 15 0 48.12 135.24 94.94 o 1 15 0 202.71 199.16 63.68 o -1 -15 1 1.06 49.06 55.59 o 0 -15 1 137.59 394.58 86.98 o 1 -15 1 50.09 110.57 38.87 o 2 -15 1 529.64 541.67 56.23 o -2 -14 1 0.26 -51.95 51.95 o -1 -14 1 154.31 137.48 40.01 o 0 -14 1 694.98 718.60 33.83 o 1 -14 1 550.53 545.68 39.50 o 2 -14 1 243.59 300.37 43.91 o 3 -14 1 23.99 69.45 63.08 o -3 -13 1 32.57 59.75 52.67 o -2 -13 1 164.12 94.48 46.30 o -1 -13 1 10.89 -5.92 53.12 o 0 -13 1 512.19 508.54 34.81 o 1 -13 1 3002.18 3082.14 82.11 o 2 -13 1 1676.92 1809.32 63.60 o 3 -13 1 53.10 -3.40 35.42 o -3 -12 1 182.61 294.70 96.77 o -2 -12 1 286.46 368.71 53.60 o -1 -12 1 168.07 165.05 52.87 o 0 -12 1 528.79 502.72 32.44 o 1 -12 1 1568.27 1632.77 64.09 o 2 -12 1 1983.13 2099.10 66.24 o 3 -12 1 1499.86 1490.63 58.87 o 4 -12 1 164.24 278.79 54.19 o -4 -11 1 1.57 36.89 42.42 o -3 -11 1 96.59 231.06 48.17 o -2 -11 1 698.64 862.23 48.52 o -1 -11 1 96.33 77.81 32.76 o 0 -11 1 756.45 769.61 31.63 o 1 -11 1 245.75 214.74 31.99 o 2 -11 1 350.66 407.97 45.11 o 3 -11 1 1005.42 987.14 49.50 o 4 -11 1 195.57 135.40 35.82 o -4 -10 1 9.62 70.93 34.02 o -3 -10 1 146.54 155.42 32.14 o -2 -10 1 489.96 452.38 38.05 o -1 -10 1 353.75 365.84 38.35 o 0 -10 1 2821.43 2810.53 61.96 o 1 -10 1 755.43 786.39 42.85 o 2 -10 1 368.78 295.87 31.21 o 3 -10 1 1362.59 1296.00 51.36 o 4 -10 1 0.48 -19.19 53.41 o 5 -10 1 21.57 -39.88 41.80 o -4 -9 1 88.31 48.65 31.94 o -3 -9 1 515.33 582.31 39.15 o -2 -9 1 136.63 190.97 29.75 o -1 -9 1 544.29 564.66 35.66 o 0 -9 1 299.07 287.81 30.12 o 1 -9 1 2460.80 2389.39 62.90 o 2 -9 1 1004.18 992.00 45.52 o 3 -9 1 41.37 20.89 29.24 o 4 -9 1 0.09 70.61 37.54 o 5 -9 1 998.71 872.47 69.13 o -5 -8 1 4.33 3.66 74.39 o -4 -8 1 157.50 135.33 27.44 o -3 -8 1 773.42 815.38 52.80 o -2 -8 1 370.82 352.21 33.74 o -1 -8 1 21.47 50.69 35.23 o 0 -8 1 1119.68 1115.82 32.27 o 1 -8 1 2426.34 2368.95 60.02 o 2 -8 1 2607.67 2569.44 67.11 o 3 -8 1 3670.57 3896.99 92.33 o 4 -8 1 34.81 29.94 37.99 o 5 -8 1 324.91 348.09 37.20 o -5 -7 1 38.20 19.43 64.83 o -4 -7 1 58.95 54.57 34.37 o -3 -7 1 1288.30 1417.44 48.82 o -2 -7 1 6951.55 7202.75 162.42 o -1 -7 1 2079.72 1936.70 64.09 o 0 -7 1 912.73 853.57 26.80 o 1 -7 1 9.38 9.32 17.33 o 2 -7 1 7268.96 7262.93 142.77 o 3 -7 1 3812.04 3951.16 109.30 o 4 -7 1 50.46 49.39 29.23 o 5 -7 1 150.58 151.56 29.49 o -5 -6 1 166.24 129.28 35.28 o -4 -6 1 26.96 20.18 13.53 o -3 -6 1 184.77 226.90 25.34 o -2 -6 1 1859.27 1834.17 51.94 o -1 -6 1 9516.71 9502.86 177.30 o 0 -6 1 2681.93 2739.42 52.31 o 1 -6 1 2879.99 2934.26 65.25 o 2 -6 1 4917.25 5011.60 123.68 o 3 -6 1 5479.50 5605.64 140.23 o 4 -6 1 239.22 215.61 35.76 o 5 -6 1 2.76 37.90 45.16 o -5 -5 1 106.88 170.77 59.74 o -4 -5 1 275.61 299.89 28.76 o -3 -5 1 35.15 94.94 47.63 o -2 -5 1 565.84 557.73 27.64 o -1 -5 1 6026.43 6129.90 118.54 o 0 -5 1 3015.65 3004.44 54.70 o 1 -5 1 2620.01 2745.22 69.18 o 2 -5 1 169.09 146.87 24.39 o 3 -5 1 4142.99 4659.37 118.01 o 4 -5 1 1776.74 1760.37 83.47 o 5 -5 1 12.27 31.22 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