data_2019966 _cell_angle_alpha 90.000 _cell_angle_beta 98.739 _cell_angle_gamma 90.000 _cell_length_a 5.9355 _cell_length_b 7.0456 _cell_length_c 24.2036 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ky3080IIsup3.hkl _cod_data_source_block II _shelx_title ' gs14gs1 PNBARB in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.87 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 436.33 495.23 22.03 o 2 0 0 19503.54 19399.00 263.22 o 3 0 0 1611.13 1612.57 47.25 o 4 0 0 6788.95 6662.88 128.99 o 5 0 0 1220.14 1370.89 103.67 o 6 0 0 510.65 563.60 67.78 o 7 0 0 540.30 635.10 81.84 o 1 1 0 7952.61 8390.58 82.01 o 2 1 0 3123.56 3075.29 46.62 o 3 1 0 2754.86 2531.94 92.74 o 4 1 0 2656.57 2672.88 62.36 o 5 1 0 488.24 553.33 29.36 o 6 1 0 1329.57 1398.72 78.29 o 7 1 0 20.17 6.18 32.78 o 0 2 0 6507.16 7421.60 158.64 o 1 2 0 1693.21 1773.56 38.41 o 2 2 0 2186.50 2032.22 48.65 o 3 2 0 913.38 912.39 26.03 o 4 2 0 1205.11 1298.99 73.21 o 5 2 0 1384.04 1421.92 56.78 o 6 2 0 169.87 225.42 41.41 o 7 2 0 653.72 668.55 82.78 o 1 3 0 738.07 666.67 36.61 o 2 3 0 226.67 243.55 15.92 o 3 3 0 798.84 795.60 34.40 o 4 3 0 412.00 460.73 43.84 o 5 3 0 163.15 157.15 30.16 o 6 3 0 196.91 226.65 39.71 o 0 4 0 3852.34 3884.82 120.71 o 1 4 0 493.56 479.10 26.60 o 2 4 0 5719.30 5633.85 106.76 o 3 4 0 64.17 67.10 11.22 o 4 4 0 116.90 115.54 24.21 o 5 4 0 17.45 20.89 16.46 o 6 4 0 5.94 4.77 17.58 o 1 5 0 42.50 44.31 9.76 o 2 5 0 747.00 703.40 28.97 o 3 5 0 56.82 70.11 10.81 o 4 5 0 8.15 22.24 10.22 o 5 5 0 43.70 66.80 17.67 o 0 6 0 769.81 773.88 58.02 o 1 6 0 0.50 5.69 8.59 o 2 6 0 2267.25 2226.01 57.74 o 3 6 0 19.45 43.16 12.05 o 4 6 0 198.20 214.18 24.78 o 5 6 0 138.39 160.30 35.09 o 1 7 0 1094.00 1008.82 52.76 o 2 7 0 682.66 633.61 41.95 o 3 7 0 895.21 802.77 73.53 o 4 7 0 502.57 520.74 61.35 o 0 8 0 1175.17 1051.80 84.41 o 1 8 0 5.91 22.84 12.84 o 2 8 0 414.73 486.95 57.67 o -7 1 1 168.19 197.01 35.39 o -6 1 1 12.16 11.93 14.71 o -5 1 1 272.91 278.18 19.26 o -4 1 1 84.90 86.99 9.13 o -3 1 1 547.58 553.48 20.56 o -2 1 1 197.85 177.84 9.71 o -1 1 1 5406.88 5553.19 84.79 o 1 1 1 10509.52 10881.52 139.53 o 2 1 1 234.24 201.27 11.16 o 3 1 1 1498.65 1490.63 72.25 o 4 1 1 65.94 92.34 15.64 o 5 1 1 315.45 305.05 21.45 o 6 1 1 2.86 28.23 17.91 o 7 1 1 378.58 442.67 50.30 o -7 2 1 1.53 -14.68 28.49 o -5 2 1 692.52 766.50 41.58 o -4 2 1 424.15 358.06 38.66 o -3 2 1 2520.73 2306.71 46.67 o -2 2 1 151.73 145.53 7.69 o -1 2 1 163.23 197.76 10.22 o 0 2 1 115.88 105.18 11.98 o 1 2 1 26014.66 25906.02 333.63 o 2 2 1 1652.08 1658.76 37.65 o 3 2 1 311.17 334.50 15.47 o 4 2 1 978.35 995.01 64.86 o 5 2 1 447.53 453.80 50.33 o 6 2 1 571.38 594.93 64.84 o 7 2 1 15.45 7.25 17.33 o -6 3 1 495.64 508.98 38.65 o -5 3 1 512.09 527.52 52.11 o -4 3 1 2880.63 2994.63 117.02 o -3 3 1 701.01 639.71 34.74 o -2 3 1 8838.96 8638.33 134.95 o -1 3 1 2991.64 3119.62 52.48 o 0 3 1 10148.13 10304.95 159.21 o 1 3 1 5089.63 5068.67 129.03 o 2 3 1 7956.55 7736.38 130.93 o 3 3 1 1743.62 1711.37 54.85 o 4 3 1 1273.50 1321.83 47.29 o 5 3 1 843.66 927.56 70.63 o 6 3 1 195.99 209.28 39.73 o -6 4 1 851.27 855.17 51.76 o -5 4 1 415.68 409.41 32.93 o -4 4 1 1277.45 1289.07 54.07 o -3 4 1 2863.97 2967.68 62.14 o -2 4 1 95.58 95.67 10.26 o -1 4 1 11133.55 11406.74 183.88 o 0 4 1 66.24 79.09 16.16 o 1 4 1 194.91 172.39 15.46 o 2 4 1 2369.24 2327.48 62.10 o 3 4 1 1142.50 1199.86 46.41 o 4 4 1 1374.69 1320.30 78.55 o 5 4 1 81.44 124.53 30.52 o 6 4 1 874.48 847.75 77.51 o -5 5 1 497.70 511.19 38.48 o -4 5 1 1050.77 1082.50 51.09 o -3 5 1 558.99 602.79 27.47 o -2 5 1 5244.81 5278.88 90.52 o -1 5 1 378.64 398.43 26.60 o 0 5 1 5342.80 5140.64 111.74 o 1 5 1 225.08 209.33 19.62 o 2 5 1 2454.13 2394.92 57.64 o 3 5 1 473.10 543.98 32.39 o 4 5 1 982.02 956.77 69.16 o 5 5 1 1545.56 1535.93 69.06 o -5 6 1 358.57 318.15 47.40 o -4 6 1 385.74 334.56 46.54 o -3 6 1 621.01 626.72 60.84 o -2 6 1 495.69 505.40 25.82 o -1 6 1 1260.98 1203.91 65.23 o 0 6 1 298.02 268.55 24.96 o 1 6 1 2582.70 2410.03 77.74 o 2 6 1 54.42 52.13 10.41 o 3 6 1 1800.10 1810.36 68.18 o 4 6 1 966.17 1003.49 53.85 o 5 6 1 158.14 170.59 37.49 o -4 7 1 588.58 623.58 68.73 o -3 7 1 3.91 40.06 24.03 o -2 7 1 608.95 674.88 43.63 o -1 7 1 1.28 4.16 10.36 o 0 7 1 1587.49 1450.45 63.91 o 1 7 1 170.75 174.06 23.55 o 2 7 1 972.42 886.30 66.71 o 3 7 1 841.86 793.66 72.69 o 4 7 1 357.23 322.67 49.49 o -2 8 1 8.29 0.76 14.80 o -1 8 1 180.13 146.19 34.47 o 0 8 1 3.74 -4.40 11.71 o 1 8 1 117.71 111.75 21.85 o 2 8 1 293.89 305.34 51.03 o -7 0 2 353.01 417.94 65.77 o -6 0 2 445.33 474.64 38.32 o -5 0 2 670.15 710.48 41.73 o -4 0 2 10877.33 11051.16 265.74 o -3 0 2 205.18 225.49 25.22 o -2 0 2 34177.89 33340.92 626.99 o -1 0 2 23.80 36.37 3.83 o 1 0 2 916.47 1033.38 38.33 o 2 0 2 25033.66 25429.24 277.20 o 3 0 2 4391.79 4209.54 101.70 o 4 0 2 679.94 658.10 38.50 o 5 0 2 1919.26 1939.59 77.70 o 6 0 2 88.21 111.56 32.90 o 7 0 2 829.96 958.62 101.60 o -7 1 2 191.19 193.91 33.43 o -6 1 2 985.98 1023.84 66.52 o -5 1 2 1348.68 1387.35 50.85 o -4 1 2 1258.22 1235.78 30.25 o -3 1 2 4525.17 4353.54 107.75 o -2 1 2 755.49 799.01 38.42 o -1 1 2 7434.37 7889.13 92.48 o 0 1 2 2974.48 3028.44 70.74 o 1 1 2 4178.52 4259.74 50.47 o 2 1 2 840.21 751.93 18.48 o 3 1 2 1311.76 1314.89 30.93 o 4 1 2 4556.44 4608.59 84.48 o 5 1 2 38.06 38.11 32.35 o 6 1 2 933.63 952.68 49.98 o 7 1 2 13.51 65.30 25.94 o -7 2 2 433.64 401.06 64.97 o -6 2 2 659.66 710.00 77.71 o -5 2 2 770.22 808.61 62.84 o -4 2 2 1215.95 1146.17 67.11 o -3 2 2 70.54 59.20 10.64 o -2 2 2 3907.36 3757.05 101.99 o -1 2 2 2294.58 2274.78 36.15 o 0 2 2 21829.94 21547.40 405.81 o 1 2 2 3805.97 3661.64 67.22 o 2 2 2 4028.28 3856.67 80.93 o 3 2 2 3677.40 3713.16 91.65 o 4 2 2 1354.50 1365.78 77.50 o 5 2 2 1520.11 1454.36 90.48 o 6 2 2 33.47 49.95 25.71 o -6 3 2 202.12 221.23 25.88 o -5 3 2 287.94 262.70 25.93 o -4 3 2 18.46 9.08 11.87 o -3 3 2 573.70 555.63 21.95 o -2 3 2 11.07 15.55 4.38 o -1 3 2 2229.39 2203.83 40.65 o 0 3 2 6.92 4.52 5.79 o 1 3 2 913.82 991.67 47.60 o 2 3 2 5314.24 5566.22 229.00 o 3 3 2 496.03 514.48 29.76 o 4 3 2 159.46 193.96 19.76 o 5 3 2 32.73 28.20 18.52 o 6 3 2 909.80 1001.65 82.80 o -6 4 2 163.41 207.61 26.55 o -5 4 2 10.15 17.60 12.66 o -4 4 2 396.80 409.01 29.37 o -3 4 2 39.24 46.92 8.76 o -2 4 2 1261.44 1307.45 34.65 o -1 4 2 420.12 438.74 18.59 o 0 4 2 1437.37 1420.74 46.81 o 1 4 2 96.73 100.63 17.26 o 2 4 2 22.92 26.83 7.88 o 3 4 2 31.88 29.43 14.27 o 4 4 2 97.37 127.15 24.69 o 5 4 2 62.32 50.03 24.27 o 6 4 2 0.68 -0.22 15.29 o -5 5 2 9.98 7.16 10.02 o -4 5 2 151.70 151.22 21.41 o -3 5 2 40.66 56.69 9.05 o -2 5 2 132.61 142.63 12.55 o -1 5 2 473.88 461.70 21.26 o 0 5 2 93.74 99.96 14.01 o 1 5 2 32.21 52.13 11.26 o 2 5 2 506.16 466.06 29.12 o 3 5 2 482.19 508.83 34.26 o 4 5 2 17.26 24.49 16.63 o 5 5 2 1.16 14.63 18.51 o -5 6 2 34.40 66.64 22.38 o -4 6 2 367.82 395.57 48.91 o -3 6 2 88.94 73.32 21.69 o -2 6 2 587.82 586.31 36.15 o -1 6 2 118.87 106.37 21.92 o 0 6 2 1295.59 1136.04 51.07 o 1 6 2 47.69 48.07 13.00 o 2 6 2 21.39 31.92 8.54 o 3 6 2 87.76 80.33 15.60 o 4 6 2 23.33 38.88 16.26 o 5 6 2 143.12 153.99 23.83 o -4 7 2 206.59 295.89 48.21 o -3 7 2 385.14 438.93 54.70 o -2 7 2 13.88 13.74 11.30 o -1 7 2 1095.25 1067.77 53.77 o 0 7 2 93.18 75.40 16.03 o 1 7 2 679.65 658.34 43.00 o 2 7 2 279.80 307.65 31.08 o 3 7 2 10.53 2.51 15.77 o 4 7 2 147.75 182.40 39.53 o -2 8 2 1039.00 1088.25 88.72 o -1 8 2 89.68 94.00 20.14 o 0 8 2 707.86 607.23 44.08 o 1 8 2 750.15 649.48 46.66 o 2 8 2 1034.38 1021.89 85.62 o -7 1 3 114.75 153.69 30.54 o -6 1 3 106.19 121.31 22.08 o -5 1 3 7.22 11.01 5.37 o -4 1 3 372.60 339.69 19.12 o -3 1 3 1700.02 1829.90 35.13 o -2 1 3 582.01 612.39 22.36 o -1 1 3 440.32 485.81 13.37 o 0 1 3 621.78 718.34 31.26 o 1 1 3 4974.84 5063.90 52.50 o 2 1 3 1147.81 1151.43 26.82 o 3 1 3 111.04 103.91 7.93 o 4 1 3 35.65 43.29 7.47 o 5 1 3 2689.66 2703.57 94.82 o 6 1 3 0.49 15.25 15.66 o 7 1 3 10.21 20.68 15.05 o -7 2 3 209.63 260.79 57.61 o -6 2 3 191.86 195.54 44.26 o -5 2 3 93.31 79.05 18.78 o -4 2 3 287.77 336.21 23.83 o -3 2 3 3200.34 3444.76 76.77 o -2 2 3 27.20 31.85 3.77 o -1 2 3 3416.67 3304.86 78.96 o 0 2 3 1683.52 1766.44 58.97 o 1 2 3 898.94 820.04 46.36 o 2 2 3 1826.53 1851.96 53.61 o 3 2 3 1319.88 1325.22 48.71 o 4 2 3 2449.84 2605.01 85.08 o 5 2 3 0.79 13.44 19.17 o 6 2 3 500.93 545.58 62.07 o -6 3 3 829.96 768.21 60.83 o -5 3 3 218.77 221.85 23.06 o -4 3 3 3008.59 3014.74 81.39 o -3 3 3 456.19 489.11 19.31 o -2 3 3 9108.61 9036.35 122.78 o -1 3 3 1130.26 1126.34 25.92 o 0 3 3 10923.61 11414.89 249.74 o 1 3 3 2614.40 2491.34 84.34 o 2 3 3 1757.69 1784.23 53.93 o 3 3 3 1098.31 1062.56 67.63 o 4 3 3 894.65 962.04 44.91 o 5 3 3 607.66 616.56 60.53 o 6 3 3 30.32 68.06 25.63 o -6 4 3 416.38 433.76 51.35 o -5 4 3 2267.55 2297.50 78.47 o -4 4 3 404.78 401.46 28.90 o -3 4 3 3976.14 3995.90 70.65 o -2 4 3 41.43 47.10 6.80 o -1 4 3 3502.42 3360.53 58.03 o 0 4 3 797.08 880.76 51.72 o 1 4 3 3786.96 3688.13 120.07 o 2 4 3 2018.58 1937.80 59.92 o 3 4 3 66.24 106.34 16.01 o 4 4 3 1206.06 1310.63 81.92 o 5 4 3 10.23 13.67 18.13 o 6 4 3 873.10 839.83 78.26 o -5 5 3 478.68 480.39 36.55 o -4 5 3 2213.23 2269.74 91.21 o -3 5 3 23.81 31.94 10.39 o -2 5 3 2755.89 2740.72 57.03 o -1 5 3 357.53 333.24 17.40 o 0 5 3 3971.03 3905.74 162.70 o 1 5 3 1823.81 1824.25 87.44 o 2 5 3 2119.68 2056.06 66.34 o 3 5 3 5483.82 5569.46 126.91 o 4 5 3 126.78 171.22 31.96 o 5 5 3 1162.71 1121.92 82.35 o -5 6 3 316.82 356.54 48.89 o -4 6 3 65.22 64.29 22.14 o -3 6 3 763.62 774.72 66.36 o -2 6 3 0.87 -11.59 7.79 o -1 6 3 2558.88 2571.71 79.94 o 0 6 3 330.50 271.13 25.40 o 1 6 3 1154.57 1235.54 54.93 o 2 6 3 2341.14 2229.80 61.92 o 3 6 3 414.81 461.05 35.66 o 4 6 3 1278.37 1332.40 65.07 o 5 6 3 0.42 -4.72 11.28 o -4 7 3 662.48 677.99 69.37 o -3 7 3 23.77 2.10 16.73 o -2 7 3 1776.68 1764.46 69.85 o -1 7 3 272.66 272.93 27.10 o 0 7 3 1201.43 1109.77 55.34 o 1 7 3 207.07 218.70 38.76 o 2 7 3 1058.01 1018.88 55.66 o 3 7 3 41.33 58.30 25.86 o 4 7 3 34.15 89.74 29.90 o -2 8 3 2.61 11.87 16.03 o -1 8 3 63.87 61.39 15.53 o 0 8 3 131.08 123.23 22.11 o 1 8 3 8.11 8.58 17.68 o 2 8 3 33.21 31.06 23.66 o -7 0 4 476.61 570.98 80.49 o -6 0 4 1737.37 1857.82 79.67 o -5 0 4 226.95 233.00 25.47 o -4 0 4 2095.45 1870.47 89.86 o -3 0 4 2.35 11.32 4.94 o -2 0 4 9819.33 9185.86 172.20 o -1 0 4 1454.10 1567.20 45.32 o 0 0 4 3809.06 3271.09 90.56 o 1 0 4 4642.13 4852.98 149.35 o 2 0 4 3414.36 3444.27 70.10 o 3 0 4 4861.78 4748.62 144.16 o 4 0 4 1365.16 1353.91 77.62 o 5 0 4 3930.73 3875.43 115.98 o 6 0 4 129.16 128.92 23.76 o 7 0 4 707.24 701.31 84.98 o -7 1 4 388.51 412.59 67.01 o -6 1 4 706.75 755.61 42.06 o -5 1 4 2210.73 2265.82 48.00 o -4 1 4 3.40 3.25 1.56 o -3 1 4 4813.30 4803.03 93.15 o -2 1 4 11.67 23.27 6.53 o -1 1 4 6704.49 7123.35 81.09 o 0 1 4 2700.51 2759.65 50.27 o 1 1 4 3027.60 3122.76 45.53 o 2 1 4 6100.47 5952.50 64.33 o 3 1 4 213.12 213.67 10.80 o 4 1 4 1619.29 1676.80 38.51 o 5 1 4 0.05 -1.43 10.78 o 6 1 4 1840.86 1829.62 80.52 o -7 2 4 119.32 143.68 42.13 o -6 2 4 902.91 957.41 88.26 o -5 2 4 17.93 3.94 7.63 o -4 2 4 5317.31 5468.42 112.40 o -3 2 4 369.69 395.89 22.33 o -2 2 4 16581.38 16605.47 181.47 o -1 2 4 6705.29 6755.00 80.09 o 0 2 4 18482.09 18331.89 358.14 o 1 2 4 8850.07 9066.59 135.30 o 2 2 4 4809.44 4794.67 101.44 o 3 2 4 4466.63 4449.92 179.87 o 4 2 4 24.12 34.40 6.48 o 5 2 4 821.98 940.83 55.81 o 6 2 4 234.88 258.68 42.67 o -6 3 4 25.40 60.18 20.90 o -5 3 4 428.03 411.83 30.21 o -4 3 4 725.26 774.95 38.22 o -3 3 4 951.51 949.01 25.84 o -2 3 4 796.25 896.61 23.58 o -1 3 4 883.81 862.60 27.20 o 0 3 4 1186.06 1249.85 57.38 o 1 3 4 225.43 226.05 13.89 o 2 3 4 1415.88 1455.40 50.43 o 3 3 4 33.70 37.64 15.99 o 4 3 4 3414.66 3479.36 95.25 o 5 3 4 128.53 119.93 31.00 o 6 3 4 10.24 24.15 18.94 o -6 4 4 19.37 26.20 13.75 o -5 4 4 33.42 68.25 15.97 o -4 4 4 208.55 201.19 20.69 o -3 4 4 7.56 13.26 4.49 o -2 4 4 98.44 108.17 9.26 o -1 4 4 32.27 31.71 9.21 o 0 4 4 103.78 105.95 17.70 o 1 4 4 2.37 12.79 8.13 o 2 4 4 86.91 93.03 13.76 o 3 4 4 272.88 265.62 24.00 o 4 4 4 314.47 333.87 43.47 o 5 4 4 90.84 103.21 30.24 o 6 4 4 26.83 51.30 26.76 o -5 5 4 85.26 82.93 19.44 o -4 5 4 51.81 73.36 24.24 o -3 5 4 15.54 17.78 10.29 o -2 5 4 185.33 209.52 14.22 o -1 5 4 197.77 191.15 12.42 o 0 5 4 236.59 246.72 21.83 o 1 5 4 64.63 114.34 23.08 o 2 5 4 506.58 482.10 31.66 o 3 5 4 278.95 318.88 28.46 o 4 5 4 455.82 439.26 51.35 o 5 5 4 1.83 18.85 18.12 o -5 6 4 28.84 30.73 22.92 o -4 6 4 245.08 289.69 43.36 o -3 6 4 5.51 8.40 17.21 o -2 6 4 236.96 221.39 22.09 o -1 6 4 75.93 86.51 15.70 o 0 6 4 78.33 80.28 15.12 o 1 6 4 72.65 72.01 14.80 o 2 6 4 412.22 375.70 30.26 o 3 6 4 706.12 775.83 74.04 o 4 6 4 24.16 31.98 18.77 o -4 7 4 10.30 45.23 26.55 o -3 7 4 911.72 1036.60 84.41 o -2 7 4 48.58 47.55 21.53 o -1 7 4 433.87 469.83 36.50 o 0 7 4 105.70 99.41 24.05 o 1 7 4 539.12 520.81 38.41 o 2 7 4 122.07 117.91 16.30 o 3 7 4 621.31 610.30 67.21 o 4 7 4 328.68 366.00 56.79 o -2 8 4 799.95 760.90 76.73 o -1 8 4 250.97 249.84 29.57 o 0 8 4 1135.03 1062.22 60.06 o 1 8 4 405.65 414.55 38.24 o 2 8 4 72.22 59.45 26.59 o -7 1 5 134.44 105.54 37.49 o -6 1 5 112.57 120.95 14.77 o -5 1 5 12.10 9.16 5.34 o -4 1 5 401.07 334.92 28.26 o -3 1 5 5468.25 5886.92 108.37 o -2 1 5 1075.99 1090.59 42.77 o -1 1 5 1859.29 1952.74 100.12 o 0 1 5 1102.18 1217.89 44.47 o 1 1 5 8850.24 8855.13 131.09 o 2 1 5 1037.05 1063.52 27.19 o 3 1 5 806.39 828.82 31.48 o 4 1 5 465.23 455.66 26.80 o 5 1 5 515.24 519.29 32.86 o 6 1 5 129.79 122.20 20.39 o -7 2 5 311.98 428.57 67.71 o -6 2 5 93.98 131.99 23.34 o -5 2 5 771.58 783.58 52.68 o -4 2 5 5.79 21.41 12.16 o -3 2 5 943.35 847.34 47.53 o -2 2 5 165.29 147.60 10.94 o -1 2 5 2481.39 2424.89 78.23 o 0 2 5 2691.61 2751.02 85.27 o 1 2 5 23.26 17.22 3.01 o 2 2 5 1981.14 1920.60 45.68 o 3 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