data_2019905 _cell_angle_alpha 66.935 _cell_angle_beta 74.909 _cell_angle_gamma 86.261 _cell_length_a 8.5736 _cell_length_b 10.4364 _cell_length_c 11.9952 _exptl_crystal_F_000 514.00 _reflns_d_resolution_high 0.7596 _cod_data_source_file fp3007IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' VG in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2755.53 2998.79 26.81 o 2 0 0 1121.56 1160.42 19.66 o 3 0 0 3207.20 3196.46 37.46 o 4 0 0 6033.59 6415.76 66.16 o 5 0 0 9329.34 9550.61 93.95 o 6 0 0 437.31 402.29 17.87 o 7 0 0 3211.20 3186.79 68.76 o 8 0 0 1901.04 1856.46 54.60 o 9 0 0 90.22 114.67 28.64 o 10 0 0 1958.27 2159.57 99.42 o -10 1 0 1473.20 1633.47 87.04 o -9 1 0 16.77 3.11 14.67 o -8 1 0 1855.28 1990.97 57.63 o -7 1 0 2064.41 2051.39 54.80 o -6 1 0 2443.21 2442.12 43.17 o -5 1 0 8059.54 7920.19 81.70 o -4 1 0 791.11 789.07 19.19 o -3 1 0 8003.45 8425.36 75.45 o -2 1 0 5529.15 5986.23 67.85 o -1 1 0 8424.20 9463.99 72.07 o 0 1 0 23257.62 26270.92 278.23 o 1 1 0 542.15 566.56 12.26 o 2 1 0 9658.46 10285.86 83.38 o 3 1 0 2543.98 2629.03 33.19 o 4 1 0 8671.39 9003.96 84.93 o 5 1 0 5290.99 5347.18 77.40 o 6 1 0 336.33 314.60 21.56 o 7 1 0 4353.48 4310.13 65.48 o 8 1 0 142.20 136.67 28.56 o 9 1 0 1231.14 1346.37 73.87 o 10 1 0 1136.67 1202.81 75.51 o -10 2 0 1332.70 1389.30 79.73 o -9 2 0 623.68 620.23 38.17 o -8 2 0 3337.16 3389.63 77.27 o -7 2 0 228.96 218.70 22.54 o -6 2 0 4542.73 4429.55 59.56 o -5 2 0 1374.13 1310.79 27.63 o -4 2 0 6230.39 6298.06 65.51 o -3 2 0 10942.72 11157.34 199.51 o -2 2 0 38.45 42.71 9.69 o -1 2 0 3060.09 3189.36 46.42 o 0 2 0 4225.31 4458.12 38.98 o 1 2 0 7655.86 8419.92 68.07 o 2 2 0 15381.72 16441.54 126.22 o 3 2 0 50.18 52.47 6.05 o 4 2 0 12249.71 12540.57 110.22 o 5 2 0 79.26 62.21 8.58 o 6 2 0 5168.77 5206.54 66.25 o 7 2 0 3425.18 3571.56 70.78 o 8 2 0 493.54 456.44 46.43 o 9 2 0 3930.35 3941.31 133.57 o 10 2 0 30.04 31.29 26.92 o -10 3 0 168.22 125.30 37.66 o -9 3 0 1240.75 1433.34 77.60 o -8 3 0 1381.04 1390.62 81.48 o -7 3 0 280.85 297.61 34.16 o -6 3 0 3157.48 3113.27 56.87 o -5 3 0 409.21 404.47 16.76 o -4 3 0 4109.41 3932.69 48.51 o -3 3 0 2511.94 2365.41 32.25 o -2 3 0 3351.66 3282.67 36.68 o -1 3 0 2000.73 2018.50 25.43 o 0 3 0 5.11 2.75 2.96 o 1 3 0 3564.88 3737.76 40.54 o 2 3 0 5616.73 5806.56 47.09 o 3 3 0 3075.07 3059.25 36.77 o 4 3 0 6831.12 6923.42 70.50 o 5 3 0 715.11 631.60 26.29 o 6 3 0 6271.62 6560.39 114.54 o 7 3 0 1364.04 1397.19 44.40 o 8 3 0 3342.20 3381.84 117.58 o 9 3 0 1196.74 1230.18 75.22 o 10 3 0 71.07 80.77 33.67 o -10 4 0 270.10 266.89 49.26 o -9 4 0 1469.14 1496.73 81.07 o -8 4 0 85.64 73.43 24.69 o -7 4 0 2573.88 2580.92 64.60 o -6 4 0 680.34 635.36 30.68 o -5 4 0 118.00 99.45 10.64 o -4 4 0 5309.02 5177.80 63.55 o -3 4 0 157.13 158.07 9.77 o -2 4 0 4999.43 5058.65 53.17 o -1 4 0 5002.55 5190.99 54.38 o 0 4 0 5226.27 5453.32 53.17 o 1 4 0 6138.81 6330.04 46.87 o 2 4 0 209.64 204.71 7.50 o 3 4 0 7788.70 8008.10 115.11 o 4 4 0 336.70 322.82 19.59 o 5 4 0 3178.64 3004.85 110.34 o 6 4 0 5725.91 5746.06 94.57 o 7 4 0 54.95 55.98 13.04 o 8 4 0 1893.41 2023.98 59.29 o 9 4 0 115.07 105.64 31.92 o -9 5 0 677.66 671.12 63.54 o -8 5 0 84.99 61.38 25.88 o -7 5 0 4925.91 5071.40 143.83 o -6 5 0 177.48 177.24 19.42 o -5 5 0 1090.86 1135.65 28.12 o -4 5 0 3233.96 3116.79 45.10 o -3 5 0 574.78 484.42 15.89 o -2 5 0 10162.60 10473.93 107.37 o -1 5 0 200.85 172.82 9.83 o 0 5 0 8975.13 9356.05 84.49 o 1 5 0 2800.88 2830.21 28.99 o 2 5 0 408.15 344.80 11.20 o 3 5 0 4383.42 4248.58 68.70 o 4 5 0 41.75 34.08 9.25 o 5 5 0 2220.48 2195.98 53.03 o 6 5 0 2978.03 2988.77 72.64 o 7 5 0 543.13 552.43 32.77 o 8 5 0 1878.83 1918.58 59.93 o 9 5 0 9.98 27.56 25.39 o -9 6 0 965.62 931.78 75.03 o -8 6 0 1320.04 1429.57 80.40 o -7 6 0 2684.76 2685.78 103.52 o -6 6 0 2599.48 2327.75 89.57 o -5 6 0 4672.37 4484.94 88.36 o -4 6 0 1120.70 1107.29 40.13 o -3 6 0 3945.06 3934.31 52.17 o -2 6 0 2676.87 2542.54 38.58 o -1 6 0 39.27 34.65 6.13 o 0 6 0 3369.89 3454.02 48.03 o 1 6 0 182.07 165.40 8.96 o 2 6 0 4563.50 4687.25 104.33 o 3 6 0 4695.41 4446.86 74.90 o 4 6 0 581.77 573.43 26.59 o 5 6 0 1647.33 1622.20 46.98 o 6 6 0 12.43 18.69 9.63 o 7 6 0 1851.31 1721.31 55.14 o 8 6 0 584.26 534.91 37.15 o -8 7 0 2068.71 2230.53 102.44 o -7 7 0 414.69 397.85 48.37 o -6 7 0 3981.14 3847.71 122.09 o -5 7 0 5366.01 5384.46 138.65 o -4 7 0 20.55 37.00 10.27 o -3 7 0 4172.51 4282.07 57.84 o -2 7 0 221.37 198.69 11.34 o -1 7 0 2832.84 2798.31 77.26 o 0 7 0 3145.02 3275.00 45.77 o 1 7 0 53.69 39.43 8.29 o 2 7 0 5817.93 5795.75 73.09 o 3 7 0 757.03 699.00 29.45 o 4 7 0 1968.47 1965.18 51.93 o 5 7 0 992.53 917.22 41.04 o 6 7 0 521.88 469.79 53.94 o 7 7 0 2668.64 2497.87 68.82 o 8 7 0 8.66 15.39 23.92 o -7 8 0 3.05 16.86 18.16 o -6 8 0 2890.39 2997.41 109.82 o -5 8 0 1245.78 1316.28 66.97 o -4 8 0 1083.02 1142.20 39.23 o -3 8 0 3269.78 3348.46 54.34 o -2 8 0 733.70 665.00 32.13 o -1 8 0 2561.72 2673.56 44.14 o 0 8 0 1454.60 1492.80 43.00 o 1 8 0 3114.67 3242.37 53.42 o 2 8 0 2299.14 2219.43 44.39 o 3 8 0 131.89 121.81 16.15 o 4 8 0 2467.94 2461.19 61.61 o 5 8 0 56.01 41.44 14.58 o 6 8 0 1861.45 1716.31 56.07 o 7 8 0 966.31 959.94 63.28 o -7 9 0 298.59 299.41 44.49 o -6 9 0 1474.78 1422.34 76.63 o -5 9 0 103.63 57.95 22.04 o -4 9 0 4718.30 4735.46 88.35 o -3 9 0 1379.69 1335.39 42.52 o -2 9 0 959.06 987.04 53.62 o -1 9 0 4035.89 4197.03 77.70 o 0 9 0 841.97 814.35 48.33 o 1 9 0 4598.84 4651.29 69.86 o 2 9 0 332.35 319.98 24.78 o 3 9 0 977.72 958.06 65.59 o 4 9 0 2109.88 2048.00 58.63 o 5 9 0 50.20 23.88 12.71 o 6 9 0 2024.77 1968.77 123.13 o -6 10 0 806.27 828.97 61.94 o -5 10 0 519.92 549.74 51.72 o -4 10 0 1811.14 1891.04 79.13 o -3 10 0 3.85 -8.46 14.58 o -2 10 0 1927.60 1959.47 82.78 o -1 10 0 991.03 914.14 55.67 o 0 10 0 1821.80 1767.13 78.00 o 1 10 0 2747.32 2827.91 62.80 o 2 10 0 3.39 13.27 9.10 o 3 10 0 1313.48 1329.29 48.44 o 4 10 0 755.09 698.14 48.01 o 5 10 0 790.16 744.97 54.24 o -3 11 0 245.50 207.34 35.72 o -2 11 0 1678.75 1864.49 84.72 o -1 11 0 88.71 98.81 20.21 o 0 11 0 2150.91 2111.14 64.32 o 1 11 0 1044.47 1074.43 47.22 o 2 11 0 680.62 654.08 34.96 o 3 11 0 1700.95 1752.22 59.21 o 4 11 0 32.75 46.09 18.46 o -2 12 0 527.48 527.40 43.05 o -1 12 0 31.24 51.15 20.95 o 0 12 0 1546.28 1597.25 60.99 o 1 12 0 113.83 111.50 39.19 o -4 -11 1 999.29 921.34 61.45 o -2 -11 1 1553.71 1662.12 61.50 o -1 -11 1 0.98 1.62 16.26 o 0 -11 1 1437.93 1403.42 53.67 o 1 -11 1 928.55 925.29 39.90 o 2 -11 1 104.57 99.45 26.33 o 3 -11 1 1031.38 1053.23 67.05 o -5 -10 1 2313.33 2136.60 92.59 o -4 -10 1 421.34 403.98 32.34 o -3 -10 1 1300.51 1291.94 48.15 o -2 -10 1 1980.35 1929.82 57.92 o -1 -10 1 163.50 158.12 23.18 o 0 -10 1 2513.48 2536.91 67.96 o 1 -10 1 57.86 64.81 20.81 o 2 -10 1 1326.20 1352.19 70.78 o 3 -10 1 1685.21 1710.63 79.62 o 4 -10 1 277.21 281.51 26.88 o 5 -10 1 1421.39 1413.61 72.46 o 6 -10 1 39.14 67.57 28.01 o -6 -9 1 1090.35 1048.45 47.08 o -5 -9 1 1656.50 1593.56 59.31 o -4 -9 1 0.80 19.14 11.80 o -3 -9 1 1613.86 1519.80 40.75 o -2 -9 1 1047.89 959.09 31.23 o -1 -9 1 1452.75 1499.58 57.95 o 0 -9 1 2678.62 2908.44 97.51 o 1 -9 1 143.35 151.96 26.59 o 2 -9 1 1703.53 1661.26 72.94 o 3 -9 1 560.32 558.61 29.42 o 4 -9 1 1748.45 1729.90 67.22 o 5 -9 1 955.69 1003.56 59.44 o 6 -9 1 322.52 270.58 39.98 o 7 -9 1 1008.24 1046.75 73.09 o -7 -8 1 2.89 -15.77 15.77 o -6 -8 1 1935.88 1874.46 60.37 o -5 -8 1 340.75 324.63 28.09 o -4 -8 1 880.02 875.70 37.16 o -3 -8 1 2014.08 1979.68 53.21 o -2 -8 1 176.48 157.97 14.51 o -1 -8 1 6134.65 6546.67 83.22 o 0 -8 1 596.93 588.60 30.13 o 1 -8 1 1933.74 1972.21 48.02 o 2 -8 1 2558.24 2618.31 56.44 o 3 -8 1 541.20 555.05 26.69 o 4 -8 1 4295.80 4513.40 83.65 o 5 -8 1 45.42 47.26 12.57 o 6 -8 1 1006.73 1189.72 67.57 o 7 -8 1 867.26 775.72 64.33 o -8 -7 1 725.91 838.48 59.52 o -7 -7 1 357.82 329.01 34.01 o -6 -7 1 2879.86 2840.48 71.56 o -5 -7 1 14.84 11.52 9.26 o -4 -7 1 2459.42 2388.81 58.87 o -3 -7 1 1978.55 1888.59 40.58 o -2 -7 1 3001.09 2969.06 50.03 o -1 -7 1 2300.87 2307.35 88.43 o 0 -7 1 33.12 22.24 9.07 o 1 -7 1 4253.11 4417.88 56.83 o 2 -7 1 504.88 484.45 17.85 o 3 -7 1 2179.27 2213.78 50.76 o 4 -7 1 4678.14 4691.38 82.20 o 5 -7 1 58.74 43.67 12.05 o 6 -7 1 2526.41 2475.35 96.02 o 7 -7 1 775.80 775.64 57.69 o 8 -7 1 1323.24 1342.24 79.39 o -8 -6 1 2.19 1.01 15.14 o -7 -6 1 2822.21 2684.16 70.91 o -6 -6 1 1703.98 1675.03 52.21 o -5 -6 1 558.57 489.76 29.22 o -4 -6 1 4368.83 4248.58 154.79 o -3 -6 1 575.25 549.20 28.09 o -2 -6 1 4707.02 4704.44 62.01 o -1 -6 1 743.65 714.24 21.65 o 0 -6 1 4345.92 4369.63 82.56 o 1 -6 1 9079.78 9659.30 92.85 o 2 -6 1 73.17 56.47 9.04 o 3 -6 1 4583.26 4696.98 51.27 o 4 -6 1 781.24 738.95 29.41 o 5 -6 1 3308.96 3358.62 67.70 o 6 -6 1 3774.30 3772.95 116.38 o 7 -6 1 1.11 -13.98 13.98 o 8 -6 1 3624.81 3831.98 134.21 o 9 -6 1 28.22 48.74 32.26 o -8 -5 1 228.84 275.39 43.37 o -7 -5 1 1552.37 1573.25 51.60 o -6 -5 1 49.26 50.40 12.60 o -5 -5 1 4031.08 4094.73 89.76 o -4 -5 1 5559.50 5508.25 166.22 o -3 -5 1 545.49 512.91 18.58 o -2 -5 1 4352.73 4430.42 44.79 o -1 -5 1 109.09 105.34 8.59 o 0 -5 1 9391.54 9953.43 110.51 o 1 -5 1 8133.86 8547.27 80.60 o 2 -5 1 2245.54 2330.33 34.22 o 3 -5 1 5511.09 5536.98 68.22 o 4 -5 1 3.07 6.11 7.61 o 5 -5 1 4666.08 4802.60 79.70 o 6 -5 1 2575.28 2460.60 56.42 o 7 -5 1 2039.17 1972.89 85.66 o 8 -5 1 1643.96 1850.17 88.64 o 9 -5 1 33.23 56.16 29.94 o -9 -4 1 407.56 444.65 57.76 o -8 -4 1 1642.15 1774.69 88.34 o -7 -4 1 1107.63 1042.00 40.28 o -6 -4 1 496.98 487.56 27.17 o -5 -4 1 3881.98 3865.02 176.01 o -4 -4 1 1747.55 1699.34 49.97 o -3 -4 1 2438.06 2293.76 30.04 o -2 -4 1 4481.28 4416.03 42.26 o -1 -4 1 814.39 759.93 24.84 o 0 -4 1 12604.05 13806.27 113.15 o 1 -4 1 267.28 229.41 9.64 o 2 -4 1 13385.56 13836.26 115.27 o 3 -4 1 2230.48 2152.74 32.73 o 4 -4 1 1586.51 1576.27 29.20 o 5 -4 1 3226.66 3240.67 48.28 o 6 -4 1 814.88 707.48 46.84 o 7 -4 1 4150.81 4323.28 126.34 o 8 -4 1 999.05 958.40 61.23 o 9 -4 1 467.28 424.70 52.06 o 10 -4 1 1666.77 1998.92 101.88 o -9 -3 1 4.74 -10.96 20.25 o -8 -3 1 3647.84 3753.22 128.39 o -7 -3 1 1262.04 1300.45 43.55 o -6 -3 1 1412.21 1353.84 44.28 o -5 -3 1 3395.87 3284.23 149.63 o -4 -3 1 541.78 518.18 16.65 o -3 -3 1 9753.47 9975.98 94.94 o -2 -3 1 341.01 289.26 8.91 o -1 -3 1 3387.14 3388.10 36.89 o 0 -3 1 9156.78 9935.36 82.34 o 1 -3 1 1931.21 2081.01 26.19 o 2 -3 1 8532.68 8599.38 75.21 o 3 -3 1 634.00 638.28 23.09 o 4 -3 1 3939.12 3961.35 48.86 o 5 -3 1 2038.53 2002.71 35.88 o 6 -3 1 2656.50 2628.94 45.10 o 7 -3 1 6884.07 7164.75 181.29 o 8 -3 1 15.63 43.11 20.99 o 9 -3 1 2109.89 2128.77 94.16 o 10 -3 1 989.70 1043.39 71.82 o -10 -2 1 1284.73 1334.85 85.99 o -9 -2 1 390.16 455.06 52.84 o -8 -2 1 3525.20 3533.46 120.52 o -7 -2 1 9.31 2.54 16.18 o -6 -2 1 4001.29 3945.68 71.97 o -5 -2 1 1839.07 1732.55 33.27 o -4 -2 1 2956.54 2839.42 48.71 o -3 -2 1 3188.21 2938.16 37.25 o -2 -2 1 1713.29 1744.10 20.71 o -1 -2 1 820.35 748.13 19.69 o 0 -2 1 7423.27 8349.49 85.03 o 1 -2 1 2459.87 2636.71 27.48 o 2 -2 1 1948.03 1826.57 23.21 o 3 -2 1 480.76 389.01 12.06 o 4 -2 1 12805.69 13476.65 116.69 o 5 -2 1 458.75 415.04 33.27 o 6 -2 1 4474.09 4520.34 141.55 o 7 -2 1 3782.19 3888.48 98.56 o 8 -2 1 1943.59 1870.41 116.18 o 9 -2 1 2222.86 2151.29 91.18 o 10 -2 1 12.29 14.88 22.97 o -10 -1 1 3.55 14.66 28.56 o -9 -1 1 2720.18 2994.65 116.31 o -8 -1 1 1262.28 1377.59 73.61 o -7 -1 1 578.67 566.03 30.20 o -6 -1 1 5231.94 5609.52 76.89 o -5 -1 1 21.43 28.48 7.08 o -4 -1 1 6638.94 6675.56 69.62 o -3 -1 1 1912.63 1775.08 27.07 o -2 -1 1 8741.54 9206.78 77.17 o -1 -1 1 8738.03 9589.52 159.73 o 0 -1 1 960.11 1073.15 13.73 o 1 -1 1 20275.79 21593.01 235.04 o 2 -1 1 4247.11 4396.88 41.39 o 3 -1 1 918.70 766.36 16.30 o 4 -1 1 6780.95 6743.22 67.71 o 5 -1 1 543.45 481.40 16.77 o 6 -1 1 7924.71 8278.75 114.37 o 7 -1 1 1850.64 1782.44 46.75 o 8 -1 1 3313.80 3410.90 165.27 o 9 -1 1 1545.35 1652.61 70.12 o -10 0 1 723.68 886.58 68.80 o -9 0 1 1993.40 2189.70 98.22 o -8 0 1 22.92 31.18 13.24 o -7 0 1 2092.68 2124.44 56.76 o -6 0 1 1205.93 1108.52 34.24 o -5 0 1 4062.74 4207.74 54.26 o -4 0 1 12549.66 13436.42 117.26 o -3 0 1 519.27 511.01 13.90 o -2 0 1 3121.06 3139.00 33.94 o -1 0 1 5597.84 6245.77 50.78 o 0 0 1 7666.61 8788.63 114.52 o 1 0 1 15097.17 17066.11 149.44 o 2 0 1 340.49 346.25 9.37 o 3 0 1 4864.23 4902.85 84.31 o 4 0 1 3924.77 4142.90 51.88 o 5 0 1 3430.84 3358.55 54.73 o 6 0 1 1904.71 1859.43 35.78 o 7 0 1 253.78 235.74 16.38 o 8 0 1 2719.56 2792.83 66.81 o 9 0 1 430.33 447.93 45.35 o 10 0 1 984.21 1095.48 68.24 o -10 1 1 2250.02 2592.40 112.88 o -9 1 1 1078.36 1122.84 46.98 o -8 1 1 856.54 825.57 38.26 o -7 1 1 4099.97 4031.67 80.96 o -6 1 1 43.89 71.05 18.46 o -5 1 1 9406.24 9765.93 95.71 o -4 1 1 5279.52 5428.04 94.98 o -3 1 1 105.71 83.87 6.62 o -2 1 1 34822.88 36679.53 308.65 o -1 1 1 262.59 241.31 9.00 o 0 1 1 20140.63 21746.42 167.70 o 1 1 1 3275.42 3644.43 69.01 o 2 1 1 1802.50 1764.74 27.94 o 3 1 1 6011.34 6101.86 57.51 o 4 1 1 138.15 141.60 9.50 o 5 1 1 4949.42 4800.46 57.41 o 6 1 1 705.25 669.63 30.37 o 7 1 1 284.05 258.79 16.90 o 8 1 1 3350.45 3253.40 67.95 o 9 1 1 15.12 -4.51 17.34 o 10 1 1 2464.52 2613.10 108.22 o -10 2 1 2572.44 2906.50 133.15 o -9 2 1 445.75 437.04 33.86 o -8 2 1 1669.45 1710.56 54.65 o -7 2 1 4970.65 5193.64 106.45 o -6 2 1 2361.10 2293.59 56.84 o -5 2 1 5403.44 5470.18 63.53 o -4 2 1 498.24 456.86 14.61 o -3 2 1 9907.26 10327.99 89.01 o -2 2 1 2285.72 2259.60 26.41 o -1 2 1 2332.66 2469.54 22.77 o 0 2 1 8683.19 9527.51 63.53 o 1 2 1 4.00 -4.90 4.90 o 2 2 1 1132.76 997.67 21.81 o 3 2 1 7482.57 7538.71 104.25 o 4 2 1 3664.31 3505.27 51.68 o 5 2 1 8191.37 8059.06 97.49 o 6 2 1 11.84 7.65 6.26 o 7 2 1 1696.32 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