data_2020330 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.7061 _cell_length_b 13.3342 _cell_length_c 20.4516 _exptl_crystal_F_000 2976.00 _reflns_d_resolution_high 0.7469 _cod_data_source_file lg3178II_vcm14089sup3.hkl _cod_data_source_block II_vcm14089 _shelx_title ' vCM14089 in Pca2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 723.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 1 -26 5835.00 4990.40 723.79 o 3 1 -26 498.41 740.00 572.55 o 6 0 -25 3351.66 5330.69 1501.60 o 8 0 -25 2936.55 4536.67 1517.81 o 2 1 -25 313.66 799.41 610.36 o 3 1 -25 4721.05 4255.80 777.81 o 4 1 -25 2496.58 2133.57 1215.33 o 5 1 -25 1032.61 1242.33 1193.72 o 6 1 -25 416.66 1031.68 1328.76 o 7 1 -25 458.51 10.80 1182.92 o 8 1 -25 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2767.45 2247.00 1371.97 o 8 4 -24 454.87 1242.33 1420.58 o 9 4 -24 909.36 118.83 1220.73 o 1 5 -24 4639.32 4018.46 660.76 o 2 5 -24 1203.24 1998.54 1231.53 o 3 5 -24 1539.05 -151.24 1188.32 o 4 5 -24 321.02 3802.08 1398.97 o 5 5 -24 996.37 2446.85 1388.17 o 6 5 -24 321.44 1561.02 1323.35 o 7 5 -24 1551.33 1701.46 1382.77 o 8 5 -24 134.61 -70.22 1274.74 o 1 6 -24 346.97 70.22 513.14 o 3 6 -24 2710.37 2084.96 1274.74 o 4 6 -24 446.24 -1096.49 1145.11 o 5 6 -24 6400.73 6934.92 1663.65 o 6 6 -24 181.62 415.91 1312.55 o 7 6 -24 1513.16 -318.69 1231.53 o 6 7 -24 1404.07 1323.35 1377.37 o 2 0 -23 1647.02 1593.99 627.52 o 4 0 -23 17185.69 17029.14 1971.53 o 6 0 -23 2367.35 3321.35 1307.15 o 8 0 -23 3967.46 3395.20 1876.73 o 10 0 -23 1070.68 -253.87 1301.75 o 1 1 -23 1580.38 1476.75 454.83 o 2 1 -23 196.32 290.45 338.00 o 3 1 -23 1179.01 638.81 290.27 o 4 1 -23 4791.67 5525.62 460.65 o 5 1 -23 1999.25 1045.66 1077.59 o 6 1 -23 1006.80 1000.04 841.65 o 7 1 -23 1692.63 3524.48 959.89 o 8 1 -23 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5 7 1011.42 764.69 335.92 o 20 5 7 254.15 36.03 504.32 o 21 5 7 6279.00 6870.79 1849.73 o 1 6 7 2056.31 2115.55 116.48 o 2 6 7 25501.04 27374.91 295.21 o 3 6 7 72667.59 69800.77 580.84 o 4 6 7 3454.63 3451.26 133.28 o 5 6 7 60079.16 57612.92 501.50 o 6 6 7 30797.96 30680.81 328.70 o 7 6 7 24115.08 23333.39 309.55 o 8 6 7 6279.76 6631.80 191.48 o 9 6 7 8038.59 7634.73 213.05 o 10 6 7 1699.57 1717.43 148.36 o 11 6 7 11754.61 11272.73 260.53 o 12 6 7 2545.64 2677.18 168.27 o 13 6 7 3344.12 3195.96 208.52 o 14 6 7 246.02 -117.77 197.48 o 15 6 7 13081.27 13744.07 397.87 o 16 6 7 1323.59 1163.91 281.84 o 17 6 7 11090.75 11911.97 492.21 o 18 6 7 780.38 258.75 318.21 o 19 6 7 580.83 304.05 381.73 o 20 6 7 759.24 586.36 485.16 o 21 6 7 4161.12 3650.36 773.32 o 1 7 7 20652.55 20094.85 272.69 o 2 7 7 1247.92 1430.25 128.33 o 3 7 7 7713.61 7691.79 190.81 o 4 7 7 7940.25 8772.27 199.42 o 5 7 7 7292.86 7082.67 185.60 o 6 7 7 873.33 805.03 131.42 o 7 7 7 3338.68 3145.02 163.89 o 8 7 7 4634.63 4864.42 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664.34 845.83 276.51 o 7 12 7 3484.05 3233.86 334.08 o 8 12 7 3672.26 4202.04 414.07 o 9 12 7 319.62 289.57 280.53 o 10 12 7 1152.51 1005.46 308.72 o 11 12 7 96.61 124.30 456.40 o 12 12 7 1776.58 1739.63 362.20 o 13 12 7 645.80 873.59 372.46 o 14 12 7 134.56 -105.33 667.08 o 15 12 7 134.04 1825.69 912.84 o 1 13 7 5967.89 5190.92 345.22 o 2 13 7 2144.80 1615.94 285.54 o 3 13 7 6716.64 6543.72 418.74 o 4 13 7 1325.81 1097.47 299.87 o 5 13 7 6722.09 6096.52 383.79 o 6 13 7 8462.85 8294.05 447.67 o 7 13 7 5531.03 5145.18 417.08 o 8 13 7 9928.19 9992.51 540.83 o 9 13 7 6942.01 6982.35 458.05 o 10 13 7 3882.33 5108.65 438.18 o 11 13 7 1436.55 1622.38 415.88 o 12 13 7 4840.01 6039.51 591.93 o 13 13 7 6006.39 5892.56 763.99 o 14 13 7 3100.79 4417.84 1091.09 o 15 13 7 4810.39 777.81 945.25 o 1 14 7 4570.64 4829.78 422.23 o 2 14 7 1891.72 1750.74 488.60 o 3 14 7 5085.36 4868.22 447.50 o 4 14 7 583.27 -31.79 383.95 o 5 14 7 2633.24 1995.97 428.10 o 6 14 7 943.64 470.46 392.31 o 7 14 7 2871.39 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8 17470.53 16366.65 217.26 o 2 5 8 778.24 901.89 97.75 o 3 5 8 70555.28 69107.20 544.28 o 4 5 8 7997.45 8854.43 167.40 o 5 5 8 59720.26 56543.93 508.31 o 6 5 8 597.62 467.71 107.89 o 7 5 8 22366.97 21329.12 314.55 o 8 5 8 5947.01 6348.80 221.25 o 9 5 8 3241.92 3361.36 180.35 o 10 5 8 1249.93 1280.38 160.01 o 11 5 8 16422.38 16730.22 326.05 o 12 5 8 22591.38 22038.33 391.51 o 13 5 8 15360.72 14849.21 416.34 o 14 5 8 511.74 547.64 225.10 o 15 5 8 8768.99 9359.53 421.43 o 16 5 8 5979.78 5956.61 315.96 o 17 5 8 2944.42 3217.69 335.70 o 18 5 8 1421.56 1372.35 324.73 o 19 5 8 824.70 722.77 335.91 o 20 5 8 2301.44 1262.69 426.79 o 21 5 8 385.64 -105.39 893.94 o 22 5 8 518.37 1015.47 842.63 o 0 6 8 963.27 852.79 160.77 o 1 6 8 5375.66 5246.17 155.77 o 2 6 8 18844.41 20082.03 265.72 o 3 6 8 26677.69 24604.97 293.54 o 4 6 8 3195.08 3401.82 135.74 o 5 6 8 3486.03 3355.38 136.88 o 6 6 8 894.85 951.43 111.03 o 7 6 8 26516.57 26121.88 368.74 o 8 6 8 7374.83 7268.88 200.32 o 9 6 8 530.91 483.93 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