data_2019983 _cell_angle_alpha 90.000 _cell_angle_beta 110.547 _cell_angle_gamma 90.000 _cell_length_a 13.8742 _cell_length_b 16.5419 _cell_length_c 18.5356 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7471 _cod_data_source_file ov3059Isup2.hkl _cod_data_source_block I _shelx_title ' I in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.42 _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 2 0 0 127803.77 128192.53 2941.52 o 3 0 0 68212.23 65973.15 609.25 o 4 0 0 21745.01 21050.29 238.56 o 5 0 0 9308.52 8420.92 138.88 o 6 0 0 129.84 60.72 33.10 o 7 0 0 68.21 160.68 42.91 o 8 0 0 620.06 617.93 61.13 o 9 0 0 11295.08 11570.69 214.26 o 10 0 0 11212.73 11292.35 348.94 o 11 0 0 13774.24 13947.53 261.41 o 12 0 0 17177.94 18090.44 514.96 o 13 0 0 27879.59 27855.97 508.97 o 14 0 0 8786.65 8834.55 364.48 o 15 0 0 7139.92 7888.88 356.82 o 16 0 0 3833.58 4137.93 314.73 o 17 0 0 471.91 487.06 174.26 o 1 1 0 720.11 813.72 15.27 o 2 1 0 14599.41 14847.23 117.37 o 3 1 0 16093.11 16552.27 132.57 o 4 1 0 43054.43 42096.16 295.88 o 5 1 0 23626.01 23484.02 193.83 o 6 1 0 4935.20 4363.38 75.26 o 7 1 0 32483.38 33316.12 274.15 o 8 1 0 6666.01 6083.12 108.25 o 9 1 0 8356.65 8186.06 127.16 o 10 1 0 424.98 443.62 48.47 o 11 1 0 536.46 569.70 56.60 o 12 1 0 6.69 80.12 54.82 o 13 1 0 456.09 517.85 71.67 o 14 1 0 1548.72 1528.39 117.97 o 15 1 0 1061.27 1253.95 133.13 o 16 1 0 947.23 1221.10 143.00 o 17 1 0 1696.65 1779.04 165.93 o 0 2 0 17013.34 15834.89 156.95 o 1 2 0 2220.21 2910.55 41.46 o 2 2 0 1622.49 1353.14 28.07 o 3 2 0 234.34 353.70 23.85 o 4 2 0 332.84 382.12 25.45 o 5 2 0 406.81 333.28 26.30 o 6 2 0 5689.75 5741.83 85.85 o 7 2 0 6376.03 6657.71 99.92 o 8 2 0 1595.64 1535.48 72.92 o 9 2 0 2771.25 2847.82 115.46 o 10 2 0 1735.04 1670.41 73.55 o 11 2 0 82.82 141.21 44.71 o 12 2 0 2039.45 2006.59 95.29 o 13 2 0 265.95 165.25 68.98 o 14 2 0 69.29 2.70 81.90 o 15 2 0 13.74 0.74 80.02 o 16 2 0 308.96 318.65 103.51 o 17 2 0 132.59 204.84 125.99 o 1 3 0 687.72 721.89 20.74 o 2 3 0 2719.12 3116.86 54.89 o 3 3 0 46.87 79.40 18.50 o 4 3 0 4832.04 5073.12 69.68 o 5 3 0 4163.59 3497.32 62.46 o 6 3 0 23873.19 25549.99 217.99 o 7 3 0 5629.60 5806.03 94.07 o 8 3 0 4051.63 3877.63 85.48 o 9 3 0 1754.77 1908.30 72.84 o 10 3 0 15.80 1.16 37.86 o 11 3 0 195.65 221.22 46.82 o 12 3 0 1137.34 1204.20 86.91 o 13 3 0 331.77 276.24 73.40 o 14 3 0 283.85 296.75 85.84 o 15 3 0 8.58 33.68 71.03 o 16 3 0 189.20 203.56 186.12 o 17 3 0 68.37 19.11 143.73 o 0 4 0 50369.45 49669.20 467.27 o 1 4 0 29502.29 30173.83 226.39 o 2 4 0 5.19 -6.39 26.15 o 3 4 0 1081.16 1207.35 49.27 o 4 4 0 1309.13 1427.46 44.00 o 5 4 0 2.74 -5.74 19.71 o 6 4 0 160.50 109.10 35.45 o 7 4 0 139.64 117.21 28.84 o 8 4 0 209.17 96.00 32.76 o 9 4 0 105.56 181.01 39.13 o 10 4 0 2656.19 2472.51 86.71 o 11 4 0 430.89 348.24 54.55 o 12 4 0 47.91 -9.52 53.41 o 13 4 0 0.03 -37.54 60.25 o 14 4 0 12.13 53.16 76.81 o 15 4 0 40.12 84.55 82.13 o 16 4 0 16.33 27.24 87.05 o 17 4 0 0.16 -51.29 104.03 o 1 5 0 2067.59 2217.96 44.69 o 2 5 0 2391.70 2330.18 43.41 o 3 5 0 12.86 -13.03 16.39 o 4 5 0 1814.75 1914.97 44.61 o 5 5 0 8515.71 8183.63 100.85 o 6 5 0 1069.40 989.45 45.38 o 7 5 0 2635.57 2589.73 77.08 o 8 5 0 888.71 921.28 58.92 o 9 5 0 2080.85 2062.58 76.57 o 10 5 0 2104.17 2277.82 93.16 o 11 5 0 960.92 906.50 68.81 o 12 5 0 2262.32 2020.85 109.55 o 13 5 0 135.50 56.31 75.88 o 14 5 0 54.50 18.99 69.26 o 15 5 0 100.67 84.70 85.32 o 16 5 0 2.73 -85.06 85.06 o 0 6 0 965.07 971.22 98.67 o 1 6 0 21.52 38.61 18.98 o 2 6 0 0.68 1.53 16.54 o 3 6 0 206.86 260.01 22.91 o 4 6 0 6928.47 7406.60 92.18 o 5 6 0 29.56 -21.15 21.15 o 6 6 0 108.62 181.43 29.53 o 7 6 0 40.96 -4.94 28.11 o 8 6 0 659.23 700.80 54.98 o 9 6 0 66.06 31.21 38.15 o 10 6 0 1.26 39.55 44.07 o 11 6 0 74.32 -15.49 52.95 o 12 6 0 25.16 -52.05 52.05 o 13 6 0 98.68 6.64 72.15 o 14 6 0 110.98 247.66 87.86 o 15 6 0 24.71 129.40 85.46 o 16 6 0 31.02 64.67 90.01 o 1 7 0 1575.54 1578.92 47.17 o 2 7 0 3074.78 2961.75 54.11 o 3 7 0 22162.56 21904.08 186.57 o 4 7 0 23437.18 23650.36 202.53 o 5 7 0 22024.50 20903.24 190.76 o 6 7 0 38520.54 38657.41 309.93 o 7 7 0 30822.06 29876.19 262.91 o 8 7 0 16964.86 16396.47 202.84 o 9 7 0 7228.39 6861.82 148.69 o 10 7 0 2371.92 2401.92 106.99 o 11 7 0 1675.27 1748.91 119.87 o 12 7 0 773.56 925.42 93.55 o 13 7 0 476.74 402.78 93.06 o 14 7 0 890.04 888.55 114.18 o 15 7 0 953.03 961.88 130.51 o 16 7 0 2593.70 3011.72 216.22 o 0 8 0 100177.40 104343.40 975.31 o 1 8 0 62710.89 59142.18 420.10 o 2 8 0 22280.45 22367.91 194.22 o 3 8 0 40007.82 39611.75 335.40 o 4 8 0 13877.33 14658.87 170.22 o 5 8 0 7353.13 6684.35 96.30 o 6 8 0 1597.27 1918.46 63.29 o 7 8 0 1028.48 1131.99 62.36 o 8 8 0 458.02 493.11 61.26 o 9 8 0 3198.71 3240.08 105.55 o 10 8 0 7347.94 7023.49 204.98 o 11 8 0 5045.30 5413.97 177.46 o 12 8 0 8730.97 8635.13 227.59 o 13 8 0 11583.63 11686.02 325.26 o 14 8 0 8382.49 8284.80 378.16 o 15 8 0 5306.41 5414.27 243.36 o 16 8 0 1806.21 1438.76 243.79 o 1 9 0 3907.57 4023.05 75.76 o 2 9 0 5939.85 6166.03 110.57 o 3 9 0 839.84 710.91 49.04 o 4 9 0 5349.61 5122.06 103.22 o 5 9 0 1752.63 1594.87 68.53 o 6 9 0 3988.16 3841.94 103.18 o 7 9 0 6797.48 7104.08 217.29 o 8 9 0 4385.38 4292.85 128.79 o 9 9 0 1136.21 1314.77 92.14 o 10 9 0 1199.31 1260.77 85.84 o 11 9 0 1970.11 1902.13 125.85 o 12 9 0 73.74 105.97 65.86 o 13 9 0 500.16 474.71 104.96 o 14 9 0 195.54 92.14 85.10 o 15 9 0 254.04 344.19 101.90 o 0 10 0 8317.79 8870.62 168.85 o 1 10 0 7923.40 8205.42 112.97 o 2 10 0 3192.13 3557.36 71.90 o 3 10 0 36.75 144.85 38.60 o 4 10 0 558.68 655.47 52.90 o 5 10 0 95.38 123.32 41.99 o 6 10 0 180.13 258.02 53.39 o 7 10 0 1578.81 1560.27 88.89 o 8 10 0 27.42 95.43 50.13 o 9 10 0 4.24 24.08 46.82 o 10 10 0 2.13 32.10 58.47 o 11 10 0 454.30 384.12 76.88 o 12 10 0 266.90 350.34 77.92 o 13 10 0 122.20 145.66 71.58 o 14 10 0 14.74 -49.04 78.49 o 15 10 0 173.27 92.50 91.46 o 1 11 0 3058.98 3318.65 81.76 o 2 11 0 5286.67 4997.67 89.61 o 3 11 0 1835.13 1878.66 80.21 o 4 11 0 3081.98 2987.29 98.54 o 5 11 0 2583.00 2312.14 90.23 o 6 11 0 2835.65 3018.24 142.81 o 7 11 0 1045.69 1029.95 79.66 o 8 11 0 534.43 616.08 69.80 o 9 11 0 3388.18 3279.75 134.39 o 10 11 0 1848.49 1999.42 131.84 o 11 11 0 1893.46 2022.41 128.27 o 12 11 0 159.31 182.37 79.89 o 13 11 0 116.67 242.73 77.51 o 14 11 0 22.78 29.72 83.81 o 15 11 0 178.82 250.09 202.45 o 0 12 0 224.47 240.53 58.87 o 1 12 0 13.45 -27.37 35.73 o 2 12 0 1346.58 1304.89 98.37 o 3 12 0 1390.93 1057.40 68.94 o 4 12 0 60.32 8.60 44.71 o 5 12 0 47.62 94.62 53.33 o 6 12 0 0.64 -47.28 47.28 o 7 12 0 119.04 82.89 51.33 o 8 12 0 195.77 188.20 56.10 o 9 12 0 1249.05 1196.22 89.53 o 10 12 0 648.32 621.34 85.05 o 11 12 0 10.97 28.47 65.96 o 12 12 0 0.07 181.04 72.75 o 13 12 0 80.10 146.89 77.09 o 14 12 0 25.54 50.33 110.89 o 1 13 0 230.21 292.65 51.04 o 2 13 0 965.21 820.34 66.07 o 3 13 0 585.50 590.24 61.74 o 4 13 0 2045.23 2006.38 100.06 o 5 13 0 795.99 818.53 74.43 o 6 13 0 1699.24 1764.89 131.20 o 7 13 0 351.19 283.45 68.34 o 8 13 0 296.41 202.68 76.51 o 9 13 0 57.14 8.00 52.39 o 10 13 0 244.90 173.07 68.95 o 11 13 0 140.83 254.67 74.89 o 12 13 0 216.53 237.24 79.02 o 13 13 0 500.96 425.45 106.42 o 14 13 0 242.50 85.74 192.93 o 0 14 0 2942.83 2889.27 180.17 o 1 14 0 3480.60 3356.39 126.21 o 2 14 0 471.72 502.51 59.71 o 3 14 0 318.04 213.49 52.30 o 4 14 0 470.79 487.10 64.93 o 5 14 0 66.80 -5.52 46.76 o 6 14 0 5.31 -19.77 50.21 o 7 14 0 423.62 429.31 66.04 o 8 14 0 13.53 20.52 54.72 o 9 14 0 311.87 283.33 63.91 o 10 14 0 713.43 634.79 98.73 o 11 14 0 1110.94 993.48 138.89 o 12 14 0 747.77 925.07 124.14 o 13 14 0 649.23 527.87 115.92 o 1 15 0 769.72 755.01 92.14 o 2 15 0 323.34 384.85 69.41 o 3 15 0 3680.05 3552.47 157.65 o 4 15 0 5724.93 5602.53 148.35 o 5 15 0 6855.28 7009.65 169.45 o 6 15 0 8730.50 8922.91 230.86 o 7 15 0 8118.47 7964.11 193.15 o 8 15 0 7540.06 7743.36 227.57 o 9 15 0 3518.56 3634.54 171.01 o 10 15 0 1684.48 1896.82 150.56 o 11 15 0 758.91 1003.84 124.65 o 12 15 0 111.02 133.25 114.14 o 0 16 0 9226.80 8997.93 267.45 o 1 16 0 15687.96 15051.66 245.66 o 2 16 0 10556.85 9960.63 217.11 o 3 16 0 4143.74 3963.97 155.38 o 4 16 0 4061.45 3635.66 151.16 o 5 16 0 1844.00 1957.35 109.74 o 6 16 0 442.65 344.64 68.52 o 7 16 0 102.84 159.25 62.03 o 8 16 0 310.64 353.72 70.10 o 9 16 0 1785.30 1741.33 130.35 o 10 16 0 2810.03 2605.29 226.55 o 11 16 0 3492.66 3532.76 207.95 o 1 17 0 307.60 418.78 80.95 o 2 17 0 1986.55 1999.55 123.53 o 3 17 0 2746.82 2842.89 144.14 o 4 17 0 885.66 819.97 90.37 o 5 17 0 361.19 246.43 70.19 o 6 17 0 475.20 560.44 84.46 o 7 17 0 778.29 881.32 94.27 o 8 17 0 117.49 130.90 64.50 o 9 17 0 83.35 -11.44 82.34 o 10 17 0 192.57 68.54 86.60 o 11 17 0 63.93 222.54 119.17 o 0 18 0 321.67 290.84 95.29 o 1 18 0 1184.49 1223.45 113.21 o 2 18 0 1357.49 1395.07 110.62 o 3 18 0 515.34 441.13 78.07 o 4 18 0 331.99 439.30 80.70 o 5 18 0 40.88 42.74 64.19 o 6 18 0 547.16 613.55 90.23 o 7 18 0 20.00 8.38 75.38 o 8 18 0 0.25 32.06 76.80 o 9 18 0 21.94 -15.76 84.98 o 10 18 0 0.49 -78.12 112.24 o 1 19 0 208.25 137.51 65.88 o 2 19 0 206.83 201.05 69.51 o 3 19 0 187.01 129.30 70.83 o 4 19 0 112.54 148.50 69.43 o 5 19 0 558.02 552.47 91.08 o 6 19 0 98.65 119.04 73.75 o 7 19 0 142.46 231.57 79.92 o 8 19 0 330.99 257.84 112.06 o 0 20 0 24.37 -93.19 93.19 o 1 20 0 28.37 -14.67 72.30 o 2 20 0 3.17 -28.07 63.03 o 3 20 0 12.45 12.13 67.29 o 4 20 0 4.16 -54.47 65.29 o 5 20 0 18.68 11.21 69.40 o 6 20 0 17.26 124.88 74.63 o 7 20 0 44.96 21.60 85.83 o 1 21 0 0.13 20.49 77.67 o 2 21 0 105.85 86.13 83.12 o 3 21 0 95.74 123.76 76.15 o 4 21 0 45.06 8.77 89.39 o 5 21 0 24.12 124.78 136.86 o 0 22 0 489.73 678.92 164.45 o 1 22 0 724.49 924.42 124.68 o -17 1 1 408.20 282.38 106.74 o -16 1 1 569.57 413.40 108.95 o -15 1 1 476.98 533.68 87.92 o -14 1 1 219.74 245.32 80.03 o -13 1 1 132.26 206.84 60.87 o -12 1 1 196.70 141.74 55.13 o -11 1 1 0.37 53.47 39.94 o -10 1 1 72.06 84.79 38.37 o -9 1 1 943.31 953.59 53.42 o -8 1 1 21.44 19.26 26.98 o -7 1 1 7533.82 7624.12 113.43 o -6 1 1 8197.63 8072.25 99.51 o -5 1 1 3911.66 3923.35 90.30 o -4 1 1 15162.50 15214.83 138.50 o -3 1 1 1648.10 1544.93 34.18 o -2 1 1 6420.88 7326.03 65.99 o -1 1 1 18543.82 18001.39 136.68 o 0 1 1 7340.25 8189.39 71.16 o 1 1 1 956.37 1020.73 20.35 o 2 1 1 1543.53 1962.42 37.34 o 3 1 1 2057.63 1990.57 47.54 o 4 1 1 2017.66 1629.41 44.26 o 5 1 1 4635.35 5430.86 79.47 o 6 1 1 3464.40 3584.06 71.82 o 7 1 1 742.31 609.74 40.70 o 8 1 1 2549.78 2631.73 77.47 o 9 1 1 6058.01 6430.95 115.35 o 10 1 1 2517.63 2471.07 94.52 o 11 1 1 4583.56 4738.63 114.58 o 12 1 1 5978.88 5929.45 140.40 o 13 1 1 269.54 382.01 78.09 o 14 1 1 640.30 598.09 102.80 o 15 1 1 104.21 129.90 87.75 o 16 1 1 0.50 -34.65 90.13 o 17 1 1 51.27 5.46 98.87 o -17 2 1 54.67 -46.39 105.14 o -16 2 1 2.04 24.66 85.51 o 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2026.92 2304.45 213.92 o -16 3 1 1979.66 1819.28 156.42 o -15 3 1 2518.06 2672.61 155.43 o -14 3 1 1539.23 1384.69 135.31 o -13 3 1 17.27 32.55 62.88 o -12 3 1 181.46 68.87 46.29 o -11 3 1 215.31 204.44 51.91 o -10 3 1 8168.76 7676.44 129.63 o -9 3 1 24924.70 24965.75 240.70 o -8 3 1 29330.54 29585.59 259.58 o -7 3 1 31856.78 31777.51 311.14 o -6 3 1 28226.88 26524.37 221.22 o -5 3 1 29803.94 29685.68 231.30 o -4 3 1 14564.48 13720.46 139.10 o -3 3 1 16912.99 16850.06 146.85 o -2 3 1 4481.74 4195.14 58.29 o -1 3 1 34910.52 35600.70 238.31 o 0 3 1 25262.76 25991.64 192.85 o 1 3 1 2840.24 2980.20 41.93 o 2 3 1 829.59 893.45 33.28 o 3 3 1 11405.01 11224.99 115.98 o 4 3 1 22948.26 22728.87 185.52 o 5 3 1 18741.17 18639.49 178.15 o 6 3 1 58590.60 60294.61 460.81 o 7 3 1 22319.11 21180.79 202.77 o 8 3 1 10377.85 9750.52 151.58 o 9 3 1 7275.40 7569.55 165.85 o 10 3 1 12113.39 11850.95 227.65 o 11 3 1 868.16 965.85 71.29 o 12 3 1 3761.44 4025.83 140.61 o 13 3 1 95.77 124.77 68.60 o 14 3 1 31.89 69.56 67.30 o 15 3 1 481.27 459.86 110.70 o 16 3 1 754.78 941.70 154.26 o -17 4 1 222.66 211.03 122.69 o -16 4 1 1795.39 1877.29 168.58 o -15 4 1 3231.94 3302.92 209.02 o -14 4 1 8392.45 8791.79 298.75 o -13 4 1 14154.08 13543.26 268.08 o -12 4 1 17652.95 18058.08 319.02 o -11 4 1 16188.03 16177.36 249.49 o -10 4 1 24867.66 25594.04 328.81 o -9 4 1 27601.39 27011.71 255.11 o -8 4 1 17380.79 17589.10 183.96 o -7 4 1 18268.36 18124.32 186.57 o -6 4 1 1927.33 2261.37 74.61 o -5 4 1 16320.46 18053.52 161.76 o -4 4 1 931.01 678.77 30.55 o -3 4 1 27781.69 28685.42 211.98 o -2 4 1 7505.57 6624.38 82.72 o -1 4 1 170598.72 173299.94 1137.77 o 0 4 1 175624.48 163693.67 1279.23 o 1 4 1 127.54 36.83 20.05 o 2 4 1 34093.86 30503.07 221.08 o 3 4 1 65664.24 64894.02 407.35 o 4 4 1 29221.32 27647.05 241.24 o 5 4 1 47742.93 49060.76 378.24 o 6 4 1 16873.71 16228.55 163.32 o 7 4 1 3633.26 3474.18 78.41 o 8 4 1 1090.92 1086.13 83.95 o 9 4 1 4934.52 4830.78 103.66 o 10 4 1 6690.02 6900.35 142.04 o 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