# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_uk108triclinic _shelx_title ' uk108 in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 481.55 _exptl_crystal_F_000 1429.00 _reflns_d_resolution_high 0.7123 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 10.9977 _cell_length_b 10.9985 _cell_length_c 10.9966 _cell_angle_alpha 90.075 _cell_angle_beta 89.984 _cell_angle_gamma 89.969 _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 -3 -15 1476.25 1655.16 156.27 o -1 -3 -15 1342.30 1530.15 151.06 o 0 -3 -15 419.79 372.44 126.32 o 1 -3 -15 1339.38 1485.87 151.06 o 2 -3 -15 1529.42 1569.21 153.67 o -3 -2 -15 1506.66 1863.52 160.18 o -2 -2 -15 328.72 209.66 118.50 o -1 -2 -15 1663.03 2122.67 157.57 o 0 -2 -15 994.17 1007.94 134.13 o 1 -2 -15 1503.75 1500.19 156.27 o 2 -2 -15 489.38 325.56 122.41 o -3 -1 -15 1456.11 1902.59 164.08 o -2 -1 -15 1490.18 1911.71 161.48 o -1 -1 -15 526.36 545.64 126.32 o 0 -1 -15 46.58 164.08 111.99 o 1 -1 -15 465.24 754.00 126.32 o 2 -1 -15 1372.89 1720.27 149.76 o -3 0 -15 451.66 724.05 127.62 o -2 0 -15 807.20 868.60 127.62 o -1 0 -15 65.54 40.37 105.48 o 0 0 -15 639.01 786.56 128.92 o 1 0 -15 25.26 32.56 102.88 o 2 0 -15 840.09 1033.99 132.83 o -3 1 -15 1576.59 1827.06 154.97 o -2 1 -15 1482.71 1780.18 151.06 o -1 1 -15 297.90 476.62 122.41 o 0 1 -15 29.57 91.16 101.58 o 1 1 -15 547.99 704.52 117.20 o 2 1 -15 1704.25 1750.23 154.97 o -3 2 -15 1349.05 1250.16 152.36 o -2 2 -15 307.38 467.51 114.60 o -1 2 -15 1421.30 1450.71 143.25 o 0 2 -15 903.68 1199.37 135.43 o 1 2 -15 1587.60 1575.72 156.27 o 2 2 -15 459.29 341.19 118.50 o -2 3 -15 1604.43 1769.76 158.87 o -1 3 -15 1540.85 1646.05 158.87 o 0 3 -15 427.83 458.39 122.41 o 1 3 -15 1489.27 1646.05 153.67 o 2 3 -15 1672.74 1851.80 156.27 o -2 -6 -14 2623.65 2824.58 183.62 o -1 -6 -14 4.83 -41.67 117.20 o 0 -6 -14 206.34 91.16 115.90 o 1 -6 -14 36.98 -33.86 111.99 o 2 -6 -14 2314.04 2290.66 173.20 o -4 -5 -14 2901.05 3798.67 200.55 o -3 -5 -14 89.77 -19.53 118.50 o -2 -5 -14 1405.82 1899.99 160.18 o -1 -5 -14 124.77 278.68 115.90 o 0 -5 -14 1605.67 1867.43 164.08 o 1 -5 -14 51.27 125.02 114.60 o 2 -5 -14 1616.12 1764.55 156.27 o -5 -4 -14 2947.41 3898.94 204.45 o -4 -4 -14 1111.90 1489.78 153.67 o -3 -4 -14 70.02 -63.81 108.09 o -2 -4 -14 302.83 377.65 117.20 o -1 -4 -14 2460.86 2987.37 174.50 o 0 -4 -14 475.09 566.48 115.90 o 1 -4 -14 2541.88 2634.46 166.69 o 2 -4 -14 115.32 151.06 109.39 o -5 -3 -14 108.44 286.50 109.39 o -4 -3 -14 52.29 41.67 102.88 o -3 -3 -14 369.55 393.28 109.39 o -2 -3 -14 279.68 286.50 117.20 o -1 -3 -14 230.84 204.45 108.09 o 0 -3 -14 186.34 248.73 108.09 o 1 -3 -14 194.39 126.32 102.88 o 2 -3 -14 314.47 321.66 106.78 o -6 -2 -14 2414.38 2568.04 175.80 o -5 -2 -14 1520.95 1614.79 153.67 o -4 -2 -14 496.36 468.81 119.81 o -3 -2 -14 443.89 296.91 111.99 o -2 -2 -14 2707.32 2952.21 169.29 o -1 -2 -14 502.39 722.75 117.20 o 0 -2 -14 510.86 414.12 110.69 o 1 -2 -14 529.48 591.22 114.60 o 2 -2 -14 3213.98 3538.22 179.71 o -6 -1 -14 156.90 225.29 119.81 o -5 -1 -14 34.70 45.58 110.69 o -4 -1 -14 2342.72 3212.66 167.99 o -3 -1 -14 115.48 132.83 101.58 o -2 -1 -14 512.60 591.22 114.60 o -1 -1 -14 242.13 287.80 111.99 o 0 -1 -14 535.32 477.93 110.69 o 1 -1 -14 557.56 579.50 111.99 o 2 -1 -14 495.96 535.23 111.99 o -6 0 -14 195.47 165.39 114.60 o -5 0 -14 2015.96 2036.72 161.48 o -4 0 -14 469.72 522.20 113.30 o -3 0 -14 244.35 325.56 106.78 o -2 0 -14 548.47 410.21 110.69 o -1 0 -14 592.96 618.57 115.90 o 0 0 -14 2138.63 2702.17 154.97 o 1 0 -14 654.50 500.06 111.99 o 2 0 -14 518.79 567.78 111.99 o -6 1 -14 99.04 218.78 111.99 o -5 1 -14 49.65 147.15 108.09 o -4 1 -14 2249.11 2635.76 169.29 o -3 1 -14 134.53 289.10 102.88 o -2 1 -14 558.84 885.53 117.20 o -1 1 -14 861.88 703.22 114.60 o 0 1 -14 560.06 684.98 123.71 o 1 1 -14 382.27 293.01 105.48 o 2 1 -14 573.55 584.71 117.20 o -6 2 -14 2393.25 2120.07 170.59 o -5 2 -14 1517.32 2181.27 160.18 o -4 2 -14 96.35 136.74 101.58 o -3 2 -14 413.88 329.47 111.99 o -2 2 -14 3083.31 3486.13 177.11 o -1 2 -14 525.08 722.75 117.20 o 0 2 -14 434.04 489.65 114.60 o 1 2 -14 517.62 742.28 115.90 o 2 2 -14 2729.18 2780.31 161.48 o -5 3 -14 120.78 85.95 113.30 o -4 3 -14 97.26 56.00 109.39 o -3 3 -14 548.24 472.72 115.90 o -2 3 -14 402.06 543.04 113.30 o -1 3 -14 159.86 139.34 104.18 o 0 3 -14 255.69 248.73 111.99 o 1 3 -14 176.49 190.13 104.18 o 2 3 -14 510.91 592.52 115.90 o -5 4 -14 3137.00 3858.57 199.24 o -4 4 -14 1843.39 1764.55 154.97 o -3 4 -14 75.13 2.60 110.69 o -2 4 -14 186.24 214.87 109.39 o -1 4 -14 2426.77 2879.28 177.11 o 0 4 -14 463.04 481.83 110.69 o 1 4 -14 2848.18 3177.49 179.71 o 2 4 -14 573.13 556.06 119.81 o -4 5 -14 2928.94 3510.87 200.55 o -3 5 -14 70.22 195.34 110.69 o -2 5 -14 1728.28 1910.40 158.87 o -1 5 -14 167.19 195.34 105.48 o 0 5 -14 2158.55 1993.75 157.57 o 1 5 -14 35.04 49.49 110.69 o 2 5 -14 1589.79 1721.58 157.57 o -2 6 -14 2737.66 2474.28 179.71 o -1 6 -14 243.13 125.02 118.50 o 0 6 -14 178.28 196.64 117.20 o 1 6 -14 166.31 110.69 117.20 o 2 6 -14 2790.25 2944.39 183.62 o -2 -8 -13 248.69 384.16 125.02 o -1 -8 -13 119.75 33.86 115.90 o 0 -8 -13 497.72 625.08 132.83 o 1 -8 -13 83.79 166.69 115.90 o 2 -8 -13 304.81 437.56 125.02 o -4 -7 -13 2282.94 3245.21 184.92 o -3 -7 -13 493.33 642.01 128.92 o -2 -7 -13 155.16 117.20 114.60 o -1 -7 -13 4.33 -20.84 105.48 o 0 -7 -13 3448.70 4359.94 207.06 o 1 -7 -13 42.04 -2.60 105.48 o 2 -7 -13 153.49 306.03 109.39 o -5 -6 -13 122.38 88.55 119.81 o -4 -6 -13 156.76 261.75 117.20 o -3 -6 -13 2610.83 3740.07 194.04 o -2 -6 -13 1060.56 1472.85 140.64 o -1 -6 -13 485.25 681.08 117.20 o 0 -6 -13 86.90 74.23 104.18 o 1 -6 -13 718.64 691.50 123.71 o 2 -6 -13 1221.85 1320.48 135.43 o -6 -5 -13 144.50 139.34 119.81 o -5 -5 -13 835.73 974.08 138.04 o -4 -5 -13 642.66 612.06 121.11 o -3 -5 -13 117.89 33.86 105.48 o -2 -5 -13 441.51 527.41 114.60 o -1 -5 -13 405.88 293.01 111.99 o 0 -5 -13 3734.52 4112.51 190.13 o 1 -5 -13 408.87 434.95 106.78 o 2 -5 -13 365.83 461.00 109.39 o -7 -4 -13 2293.21 3193.12 182.32 o -6 -4 -13 298.65 372.44 119.81 o -5 -4 -13 603.93 556.06 121.11 o -4 -4 -13 2665.39 2898.81 170.59 o -3 -4 -13 3544.43 3891.13 182.32 o -2 -4 -13 277.60 227.89 96.37 o -1 -4 -13 2560.75 2818.07 157.57 o 0 -4 -13 1873.86 1652.56 141.95 o 1 -4 -13 2330.25 2693.06 156.27 o 2 -4 -13 141.52 65.11 96.37 o -7 -3 -13 261.65 520.90 123.71 o -6 -3 -13 2838.46 3874.20 191.43 o -5 -3 -13 189.22 209.66 102.88 o -4 -3 -13 3674.16 3754.39 178.41 o -3 -3 -13 20.39 -5.21 89.86 o -2 -3 -13 229.62 106.78 95.06 o -1 -3 -13 84.24 96.37 91.16 o 0 -3 -13 15501.91 17844.76 330.77 o 1 -3 -13 44.68 -28.65 87.25 o 2 -3 -13 55.44 1.30 92.46 o -8 -2 -13 205.06 381.56 122.41 o -7 -2 -13 192.21 98.97 113.30 o -6 -2 -13 1207.17 1250.16 138.04 o -5 -2 -13 430.88 455.79 118.50 o -4 -2 -13 130.51 96.37 100.27 o -3 -2 -13 172.87 53.39 95.06 o -2 -2 -13 633.47 492.25 105.48 o -1 -2 -13 283.71 239.61 95.06 o 0 -2 -13 14.76 -20.84 89.86 o 1 -2 -13 373.28 385.47 97.67 o 2 -2 -13 655.38 537.83 109.39 o -8 -1 -13 120.59 61.21 111.99 o -7 -1 -13 11.54 26.05 110.69 o -6 -1 -13 506.15 580.80 111.99 o -5 -1 -13 390.44 364.63 106.78 o -4 -1 -13 2653.80 2784.21 157.57 o -3 -1 -13 184.34 227.89 92.46 o -2 -1 -13 377.75 376.35 95.06 o -1 -1 -13 113.62 71.62 85.95 o 0 -1 -13 3997.79 4050.00 170.59 o 1 -1 -13 156.59 -1.30 87.25 o 2 -1 -13 306.45 300.82 93.76 o -8 0 -13 676.86 609.45 126.32 o -7 0 -13 3238.61 3540.82 182.32 o -6 0 -13 119.61 33.86 98.97 o -5 0 -13 3556.66 4135.95 181.01 o -4 0 -13 1961.46 1946.87 139.34 o -3 0 -13 15634.92 17793.97 341.19 o -2 0 -13 74.25 26.05 85.95 o -1 0 -13 4123.03 4171.11 174.50 o 0 0 -13 3418.88 2795.93 160.18 o 1 0 -13 4010.08 4439.38 175.80 o 2 0 -13 4.69 95.06 82.04 o -8 1 -13 120.45 160.18 101.58 o -7 1 -13 3.32 -102.88 102.88 o -6 1 -13 688.33 604.24 122.41 o -5 1 -13 425.41 391.98 104.18 o -4 1 -13 2761.52 2769.89 157.57 o -3 1 -13 24.48 44.28 89.86 o -2 1 -13 384.50 405.00 98.97 o -1 1 -13 129.23 144.55 92.46 o 0 1 -13 4383.32 4384.68 178.41 o 1 1 -13 157.11 153.67 89.86 o 2 1 -13 342.93 270.87 96.37 o -8 2 -13 246.99 261.75 119.81 o -7 2 -13 167.01 220.08 111.99 o -6 2 -13 1394.09 1126.45 139.34 o -5 2 -13 354.18 526.11 109.39 o -4 2 -13 118.94 108.09 96.37 o -3 2 -13 28.76 52.09 95.06 o -2 2 -13 593.33 673.26 110.69 o -1 2 -13 335.57 485.74 96.37 o 0 2 -13 41.35 -24.74 87.25 o 1 2 -13 377.41 432.35 93.76 o 2 2 -13 732.97 699.31 111.99 o -7 3 -13 244.83 431.05 117.20 o -6 3 -13 2839.80 3290.79 181.01 o -5 3 -13 284.63 255.24 105.48 o -4 3 -13 3769.78 4160.69 182.32 o -3 3 -13 226.07 347.70 104.18 o -2 3 -13 13.52 -5.21 91.16 o -1 3 -13 33.57 56.00 93.76 o 0 3 -13 16705.51 18261.48 342.49 o 1 3 -13 236.11 234.41 98.97 o 2 3 -13 197.47 118.50 97.67 o -7 4 -13 2465.83 2906.63 182.32 o -6 4 -13 106.63 273.47 115.90 o -5 4 -13 640.82 490.95 118.50 o -4 4 -13 3144.14 3125.40 171.90 o -3 4 -13 3805.97 4477.14 190.13 o -2 4 -13 180.54 216.17 100.27 o -1 4 -13 2814.57 3047.27 160.18 o 0 4 -13 2197.85 2273.73 144.55 o 1 4 -13 2866.06 2950.90 161.48 o 2 4 -13 171.07 188.83 98.97 o -6 5 -13 83.95 78.14 108.09 o -5 5 -13 1104.91 1173.33 138.04 o -4 5 -13 757.62 885.53 125.02 o -3 5 -13 279.57 84.65 111.99 o -2 5 -13 396.55 500.06 114.60 o -1 5 -13 406.52 446.67 110.69 o 0 5 -13 4089.66 4128.14 182.32 o 1 5 -13 461.61 335.98 109.39 o 2 5 -13 417.58 402.40 113.30 o -5 6 -13 51.55 45.58 119.81 o -4 6 -13 145.13 158.87 108.09 o -3 6 -13 3118.97 4113.81 194.04 o -2 6 -13 1456.30 1577.03 144.55 o -1 6 -13 760.35 836.05 123.71 o 0 6 -13 96.63 -13.02 100.27 o 1 6 -13 497.13 726.66 122.41 o 2 6 -13 1387.66 1584.84 141.95 o -4 7 -13 2623.46 2674.83 190.13 o -3 7 -13 202.23 321.66 118.50 o -2 7 -13 241.62 105.48 109.39 o -1 7 -13 5.11 100.27 108.09 o 0 7 -13 3579.64 4099.49 191.43 o 1 7 -13 70.10 5.21 110.69 o 2 7 -13 271.81 252.64 119.81 o -2 8 -13 284.58 597.73 122.41 o -1 8 -13 252.86 132.83 118.50 o 0 8 -13 703.25 875.11 131.53 o 1 8 -13 110.10 92.46 114.60 o 2 8 -13 249.09 304.73 122.41 o -3 -9 -12 1754.51 2073.18 169.29 o -2 -9 -12 176.60 167.99 119.81 o -1 -9 -12 1285.64 1334.81 152.36 o 0 -9 -12 9.83 78.14 115.90 o 1 -9 -12 1136.05 1131.66 145.85 o 2 -9 -12 95.24 113.30 117.20 o -5 -8 -12 3783.68 4430.26 213.57 o -4 -8 -12 633.68 363.33 126.32 o -3 -8 -12 10.75 23.44 109.39 o -2 -8 -12 834.13 1343.92 139.34 o -1 -8 -12 1404.15 1729.39 149.76 o 0 -8 -12 1014.51 1148.59 139.34 o 1 -8 -12 1468.87 1651.26 147.15 o 2 -8 -12 932.92 1135.56 135.43 o -6 -7 -12 2213.73 2642.27 184.92 o -5 -7 -12 172.87 244.82 118.50 o -4 -7 -12 14.55 37.77 106.78 o -3 -7 -12 152.22 165.39 110.69 o -2 -7 -12 910.52 1073.06 131.53 o -1 -7 -12 272.62 346.40 110.69 o 0 -7 -12 312.83 433.65 118.50 o 1 -7 -12 306.55 347.70 113.30 o 2 -7 -12 999.21 869.90 128.92 o -7 -6 -12 2069.95 2915.74 179.71 o -6 -6 -12 2209.80 2264.62 167.99 o -5 -6 -12 84.68 6.51 109.39 o -4 -6 -12 841.22 915.48 127.62 o -3 -6 -12 4341.79 4569.60 197.94 o -2 -6 -12 1317.14 1276.21 130.23 o -1 -6 -12 878.05 1078.26 123.71 o 0 -6 -12 9220.31 9208.22 255.24 o 1 -6 -12 898.16 1063.94 125.02 o 2 -6 -12 1168.11 1060.03 119.81 o -8 -5 -12 3705.97 4395.10 217.48 o -7 -5 -12 299.42 196.64 123.71 o -6 -5 -12 110.46 264.36 106.78 o -5 -5 -12 334.66 354.21 110.69 o -4 -5 -12 2088.53 1992.45 148.46 o -3 -5 -12 268.21 218.78 96.37 o -2 -5 -12 764.96 803.49 114.60 o -1 -5 -12 693.34 592.52 106.78 o 0 -5 -12 831.00 876.42 114.60 o 1 -5 -12 314.77 352.91 98.97 o 2 -5 -12 733.93 796.98 110.69 o -8 -4 -12 318.85 397.19 118.50 o -7 -4 -12 44.07 128.92 105.48 o -6 -4 -12 683.49 1069.15 126.32 o -5 -4 -12 2202.95 2364.89 149.76 o -4 -4 -12 634.01 722.75 114.60 o -3 -4 -12 122.53 234.41 96.37 o -2 -4 -12 420.22 438.86 101.58 o -1 -4 -12 1369.67 1326.99 121.11 o 0 -4 -12 6712.96 6528.19 205.76 o 1 -4 -12 1323.43 1114.73 117.20 o 2 -4 -12 326.03 415.42 96.37 o -9 -3 -12 1971.28 2173.46 169.29 o -8 -3 -12 2.93 -50.79 106.78 o -7 -3 -12 222.71 184.92 105.48 o -6 -3 -12 4481.81 4839.17 197.94 o -5 -3 -12 253.08 273.47 97.67 o -4 -3 -12 90.79 83.34 91.16 o -3 -3 -12 1356.49 1254.07 114.60 o -2 -3 -12 2033.38 2062.77 132.83 o -1 -3 -12 389.06 447.97 88.55 o 0 -3 -12 1743.36 1583.54 121.11 o 1 -3 -12 379.21 431.05 93.76 o 2 -3 -12 2187.39 1974.21 132.83 o -9 -2 -12 154.48 339.89 115.90 o -8 -2 -12 845.64 1074.36 134.13 o -7 -2 -12 1069.13 931.11 123.71 o -6 -2 -12 1035.12 1116.03 119.81 o -5 -2 -12 808.12 892.04 113.30 o -4 -2 -12 650.23 600.34 104.18 o -3 -2 -12 2333.80 2047.14 135.43 o -2 -2 -12 5438.85 5992.96 190.13 o -1 -2 -12 55.92 5.21 82.04 o 0 -2 -12 206.05 75.53 83.34 o 1 -2 -12 95.26 26.05 85.95 o 2 -2 -12 6008.73 5628.33 188.83 o -9 -1 -12 1049.74 1508.01 149.76 o -8 -1 -12 1390.90 1526.24 136.74 o -7 -1 -12 315.33 371.14 108.09 o -6 -1 -12 1288.88 1518.43 130.23 o -5 -1 -12 471.74 461.00 98.97 o -4 -1 -12 1289.50 1271.00 117.20 o -3 -1 -12 311.02 237.01 89.86 o -2 -1 -12 91.74 113.30 80.74 o -1 -1 -12 249.18 200.55 85.95 o 0 -1 -12 42.44 141.95 78.14 o 1 -1 -12 509.80 484.44 88.55 o 2 -1 -12 192.02 223.99 84.65 o -9 0 -12 36.42 89.86 108.09 o -8 0 -12 900.82 1000.13 123.71 o -7 0 -12 277.41 472.72 102.88 o -6 0 -12 9371.29 9063.67 247.43 o -5 0 -12 985.73 716.24 110.69 o -4 0 -12 6555.56 6250.81 201.85 o -3 0 -12 1826.36 1859.62 127.62 o -2 0 -12 281.29 237.01 87.25 o -1 0 -12 66.39 184.92 80.74 o 0 0 -12 25188.08 24807.90 437.56 o 1 0 -12 130.30 44.28 75.53 o 2 0 -12 226.74 261.75 80.74 o -9 1 -12 1342.65 1497.59 147.15 o -8 1 -12 1566.71 1461.13 138.04 o -7 1 -12 325.94 411.51 104.18 o -6 1 -12 962.08 856.88 115.90 o -5 1 -12 234.77 242.22 91.16 o -4 1 -12 1339.21 1368.67 121.11 o -3 1 -12 344.64 296.91 89.86 o -2 1 -12 155.48 218.78 83.34 o -1 1 -12 757.36 804.79 98.97 o 0 1 -12 42.09 119.81 80.74 o 1 1 -12 353.34 475.32 88.55 o 2 1 -12 77.37 -10.42 76.83 o -9 2 -12 291.95 281.29 119.81 o -8 2 -12 894.03 1097.80 130.23 o -7 2 -12 1248.65 1259.28 127.62 o 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