data_2019611 _cell_angle_alpha 90.000 _cell_angle_beta 105.554 _cell_angle_gamma 90.000 _cell_length_a 8.5838 _cell_length_b 9.5974 _cell_length_c 12.8876 _exptl_crystal_F_000 506.00 _reflns_d_resolution_high 0.8391 _[local]_cod_data_source_file wq3068IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ' 07057 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 6308.45 6358.08 110.36 o 2 0 0 11183.56 11709.81 202.68 o 3 0 0 184.85 185.10 10.61 o 4 0 0 1331.72 1317.02 30.26 o 5 0 0 1844.81 1880.29 41.62 o 6 0 0 6982.75 7083.89 171.49 o 7 0 0 11479.04 11274.90 237.35 o 8 0 0 354.94 369.99 25.27 o 9 0 0 826.80 812.32 45.67 o 1 1 0 2759.40 2870.88 38.78 o 2 1 0 282.64 278.46 7.71 o 3 1 0 403.08 383.10 9.13 o 4 1 0 233.50 216.11 8.77 o 5 1 0 183.21 194.28 9.18 o 6 1 0 473.92 440.65 15.00 o 7 1 0 199.25 252.19 16.00 o 8 1 0 155.62 146.27 17.95 o 9 1 0 119.97 105.43 23.50 o 0 2 0 1039.96 958.32 19.97 o 1 2 0 24.78 34.74 4.98 o 2 2 0 974.19 915.36 15.05 o 3 2 0 127.98 139.85 7.23 o 4 2 0 539.81 527.31 12.29 o 5 2 0 166.31 180.70 9.98 o 6 2 0 212.58 216.09 11.07 o 7 2 0 175.08 173.68 16.01 o 8 2 0 61.96 57.78 13.54 o 9 2 0 151.47 161.28 21.06 o 1 3 0 3898.83 3636.73 47.45 o 2 3 0 365.50 349.18 9.21 o 3 3 0 12212.56 12392.46 164.28 o 4 3 0 3325.86 3672.45 50.36 o 5 3 0 1851.28 1941.60 30.86 o 6 3 0 522.94 540.79 16.65 o 7 3 0 329.80 363.56 18.84 o 8 3 0 667.45 687.73 31.73 o 9 3 0 207.84 288.09 34.42 o 0 4 0 784.80 748.86 19.71 o 1 4 0 32.51 33.67 5.04 o 2 4 0 494.27 487.85 12.84 o 3 4 0 137.67 149.55 9.94 o 4 4 0 500.16 529.12 13.21 o 5 4 0 59.82 44.86 10.95 o 6 4 0 218.11 226.77 15.91 o 7 4 0 95.22 89.07 14.97 o 8 4 0 59.48 49.61 19.90 o 9 4 0 95.74 60.08 30.62 o 1 5 0 728.92 694.08 14.12 o 2 5 0 16.13 13.00 7.40 o 3 5 0 416.56 438.17 13.73 o 4 5 0 90.32 105.73 13.15 o 5 5 0 279.64 307.93 15.82 o 6 5 0 147.82 142.65 14.96 o 7 5 0 111.80 162.18 17.67 o 8 5 0 133.67 157.98 29.93 o 0 6 0 1251.54 1158.67 29.86 o 1 6 0 16.95 13.07 6.79 o 2 6 0 1681.14 1606.16 29.61 o 3 6 0 231.10 259.18 15.16 o 4 6 0 1135.19 1113.44 27.42 o 5 6 0 371.95 359.74 17.50 o 6 6 0 443.76 432.13 21.54 o 7 6 0 265.27 272.79 21.19 o 8 6 0 184.33 183.05 23.09 o 1 7 0 313.95 315.04 14.22 o 2 7 0 109.74 139.65 14.15 o 3 7 0 461.19 488.51 19.19 o 4 7 0 87.63 102.80 13.90 o 5 7 0 242.76 289.35 19.65 o 6 7 0 36.83 -1.34 13.80 o 7 7 0 47.56 19.05 15.99 o 0 8 0 68.47 37.15 17.34 o 1 8 0 102.56 110.72 14.47 o 2 8 0 424.28 406.84 18.70 o 3 8 0 257.46 295.16 17.82 o 4 8 0 650.04 680.96 30.82 o 5 8 0 11.76 -5.05 13.33 o 6 8 0 140.27 95.81 19.85 o 7 8 0 4.87 -15.88 15.88 o 1 9 0 1049.92 1074.38 33.02 o 2 9 0 59.90 57.86 31.48 o 3 9 0 3951.76 3821.23 76.09 o 4 9 0 1384.06 1370.06 34.91 o 5 9 0 713.77 738.34 26.30 o 6 9 0 251.58 281.26 29.41 o 0 10 0 246.89 249.44 35.94 o 1 10 0 5.39 10.12 16.97 o 2 10 0 155.46 149.12 19.85 o 3 10 0 20.27 2.80 14.92 o 4 10 0 86.70 51.12 17.62 o 1 11 0 351.26 424.29 30.54 o 2 11 0 2.61 -7.09 20.63 o -9 1 1 813.81 844.54 29.37 o -8 1 1 4.36 5.78 12.10 o -7 1 1 2393.00 2339.44 41.14 o -6 1 1 21.32 18.00 8.02 o -5 1 1 1260.05 1215.05 21.19 o -4 1 1 585.09 626.07 13.10 o -3 1 1 268.98 216.24 7.73 o -2 1 1 4620.18 4635.80 58.60 o -1 1 1 5608.21 5771.00 71.16 o 0 1 1 11066.01 10804.33 131.81 o 1 1 1 2182.14 2153.27 30.16 o 2 1 1 1152.31 1030.95 15.96 o 3 1 1 47.40 75.92 6.24 o 4 1 1 1354.61 1206.21 20.44 o 5 1 1 80.96 102.47 8.72 o 6 1 1 2700.29 2692.41 38.69 o 7 1 1 201.29 204.50 21.55 o 8 1 1 666.98 641.88 24.46 o 9 1 1 37.84 57.92 16.43 o -9 2 1 43.75 21.53 21.02 o -8 2 1 483.69 498.17 21.84 o -7 2 1 157.10 174.13 15.85 o -6 2 1 888.12 847.73 20.10 o -5 2 1 257.21 249.59 10.31 o -4 2 1 1094.56 1002.07 17.79 o -3 2 1 0.37 3.12 5.56 o -2 2 1 1634.93 1530.15 22.17 o -1 2 1 1237.56 1201.01 19.61 o 0 2 1 0.78 1.99 3.73 o 1 2 1 3628.40 3469.78 44.69 o 2 2 1 337.23 301.47 8.10 o 3 2 1 1035.74 895.73 14.76 o 4 2 1 441.56 474.42 12.15 o 5 2 1 849.45 824.73 17.48 o 6 2 1 65.97 74.75 9.74 o 7 2 1 395.38 433.68 16.33 o 8 2 1 175.45 188.43 17.76 o 9 2 1 386.06 367.40 28.96 o -9 3 1 24.60 17.93 17.92 o -8 3 1 30.52 23.28 15.33 o -7 3 1 9.94 17.52 14.12 o -6 3 1 3.61 -9.85 9.85 o -5 3 1 27.14 23.18 7.77 o -4 3 1 516.15 591.37 13.40 o -3 3 1 94.27 125.55 7.17 o -2 3 1 188.78 184.90 9.27 o -1 3 1 729.73 734.69 13.98 o 0 3 1 92.49 104.78 6.27 o 1 3 1 183.04 194.29 7.21 o 2 3 1 21.66 20.64 4.68 o 3 3 1 906.30 1024.80 21.92 o 4 3 1 0.18 4.76 6.65 o 5 3 1 0.06 -8.33 8.33 o 6 3 1 60.80 52.45 10.39 o 7 3 1 0.22 -9.78 14.06 o 8 3 1 23.31 9.28 14.99 o 9 3 1 16.59 5.94 29.75 o -9 4 1 11.23 15.42 18.74 o -8 4 1 426.25 461.38 25.51 o -7 4 1 104.66 116.65 17.05 o -6 4 1 1615.73 1598.42 37.54 o -5 4 1 185.03 228.72 14.05 o -4 4 1 4259.79 4345.17 58.92 o -3 4 1 1910.91 1948.33 31.90 o -2 4 1 1649.68 1603.35 27.05 o -1 4 1 376.22 373.89 9.58 o 0 4 1 4542.88 4461.64 58.34 o 1 4 1 2780.55 2689.32 37.28 o 2 4 1 980.23 921.57 16.24 o 3 4 1 5849.93 6235.47 80.88 o 4 4 1 13.99 14.56 8.34 o 5 4 1 1370.10 1400.45 33.66 o 6 4 1 44.41 51.86 12.23 o 7 4 1 1362.25 1355.18 37.37 o 8 4 1 91.55 52.52 14.90 o 9 4 1 825.72 893.76 47.15 o -9 5 1 476.85 570.69 30.27 o -8 5 1 16.98 7.69 15.44 o -7 5 1 1695.22 1551.95 36.03 o -6 5 1 143.26 160.82 16.85 o -5 5 1 939.70 877.80 23.77 o -4 5 1 35.19 53.83 9.63 o -3 5 1 1793.23 1743.36 30.57 o -2 5 1 951.65 964.53 20.09 o -1 5 1 2066.58 2002.65 29.93 o 0 5 1 5683.60 5833.73 75.90 o 1 5 1 364.82 333.28 10.24 o 2 5 1 1381.34 1368.10 22.53 o 3 5 1 357.07 349.76 14.79 o 4 5 1 1700.63 1712.40 34.69 o 5 5 1 2.19 -5.75 11.30 o 6 5 1 1748.24 1648.15 35.77 o 7 5 1 371.70 322.64 20.35 o 8 5 1 449.16 458.51 26.14 o -8 6 1 9.28 4.61 25.76 o -7 6 1 306.44 296.66 20.44 o -6 6 1 29.15 -0.76 12.93 o -5 6 1 3.49 -5.87 11.02 o -4 6 1 0.00 -11.32 11.32 o -3 6 1 5.11 -2.51 8.66 o -2 6 1 78.07 84.53 10.54 o -1 6 1 229.06 256.49 10.16 o 0 6 1 1178.82 1278.27 22.76 o 1 6 1 0.90 -6.71 6.71 o 2 6 1 1.19 -6.13 8.08 o 3 6 1 7.42 18.78 11.22 o 4 6 1 0.61 -2.69 13.44 o 5 6 1 3.08 -12.16 12.16 o 6 6 1 196.39 207.17 16.15 o 7 6 1 183.14 168.91 17.55 o 8 6 1 1.76 -9.84 16.73 o -7 7 1 23.53 -8.36 14.97 o -6 7 1 0.21 -12.97 12.97 o -5 7 1 536.29 513.35 20.23 o -4 7 1 39.06 16.99 12.82 o -3 7 1 1759.54 1751.14 36.89 o -2 7 1 285.04 289.59 14.44 o -1 7 1 196.42 220.73 13.30 o 0 7 1 7.50 14.37 10.59 o 1 7 1 235.85 261.93 13.44 o 2 7 1 790.65 770.12 22.73 o 3 7 1 395.10 371.01 17.58 o 4 7 1 1655.65 1631.78 36.16 o 5 7 1 32.31 25.39 12.26 o 6 7 1 190.37 198.58 17.24 o 7 7 1 70.72 24.25 18.25 o -7 8 1 30.42 34.35 26.53 o -6 8 1 405.31 384.82 22.10 o -5 8 1 193.95 242.05 18.78 o -4 8 1 2969.89 2896.72 55.00 o -3 8 1 2021.33 1947.01 40.93 o -2 8 1 745.09 770.39 29.31 o -1 8 1 537.82 545.11 20.80 o 0 8 1 52.58 45.82 12.63 o 1 8 1 870.64 830.57 31.66 o 2 8 1 112.31 134.87 14.65 o 3 8 1 4298.62 4336.52 74.42 o 4 8 1 165.99 193.93 18.97 o 5 8 1 812.24 821.89 26.22 o 6 8 1 9.82 -16.68 16.68 o -6 9 1 0.01 -17.33 17.33 o -5 9 1 45.30 37.42 18.06 o -4 9 1 669.46 668.49 24.58 o -3 9 1 590.32 553.02 24.82 o -2 9 1 0.54 -16.24 16.24 o -1 9 1 0.90 9.75 14.13 o 0 9 1 50.92 18.31 14.83 o 1 9 1 15.47 0.14 14.22 o 2 9 1 0.05 -13.31 13.31 o 3 9 1 1098.32 1097.26 33.63 o 4 9 1 192.04 194.65 18.04 o 5 9 1 8.71 -15.29 15.29 o -4 10 1 9.03 -0.76 16.13 o -3 10 1 4.79 21.65 21.03 o -2 10 1 215.94 210.66 20.70 o -1 10 1 387.80 417.32 27.12 o 0 10 1 132.51 153.16 21.90 o 1 10 1 451.86 415.04 23.73 o 2 10 1 17.02 35.52 19.18 o 3 10 1 4.30 -14.52 14.52 o 4 10 1 139.06 142.69 20.98 o -2 11 1 335.28 422.40 31.24 o -1 11 1 339.99 418.73 31.97 o 0 11 1 650.81 640.97 33.64 o 1 11 1 144.35 159.74 24.66 o 2 11 1 451.78 435.45 26.18 o -10 0 2 207.30 234.55 26.36 o -9 0 2 532.81 431.04 28.27 o -8 0 2 524.18 523.83 28.01 o -7 0 2 1576.77 1622.69 49.12 o -6 0 2 351.06 350.62 22.00 o -5 0 2 1753.52 1629.54 36.27 o -4 0 2 57.11 65.65 8.21 o -3 0 2 2945.51 2774.87 52.52 o -2 0 2 480.98 498.86 16.25 o -1 0 2 10809.46 11350.72 195.96 o 0 0 2 2260.14 2264.28 41.06 o 1 0 2 4625.90 4575.03 81.19 o 2 0 2 550.30 511.72 14.78 o 3 0 2 1292.98 1248.71 34.86 o 4 0 2 1370.76 1362.45 33.21 o 5 0 2 603.31 615.22 21.58 o 6 0 2 1937.14 1891.88 44.97 o 7 0 2 121.08 147.62 21.56 o 8 0 2 692.16 682.52 39.93 o 9 0 2 31.82 37.71 23.08 o -10 1 2 15.28 62.09 47.17 o -9 1 2 4.34 -12.93 12.93 o -8 1 2 311.85 312.37 17.32 o -7 1 2 91.06 91.74 12.84 o -6 1 2 458.56 449.37 14.84 o -5 1 2 96.47 115.11 8.49 o -4 1 2 8.42 -1.38 5.03 o -3 1 2 1073.88 1160.10 18.15 o -2 1 2 5.59 7.76 4.58 o -1 1 2 3467.92 3719.41 46.98 o 0 1 2 68.68 89.87 4.58 o 1 1 2 634.37 629.19 10.62 o 2 1 2 1188.09 1147.66 17.83 o 3 1 2 441.41 548.52 11.83 o 4 1 2 421.63 458.49 15.98 o 5 1 2 99.35 119.20 9.57 o 6 1 2 167.98 187.34 11.54 o 7 1 2 115.97 128.99 13.97 o 8 1 2 7.67 -5.91 13.77 o 9 1 2 154.48 136.51 20.12 o -9 2 2 38.29 34.25 16.89 o -8 2 2 10.00 -13.38 13.38 o -7 2 2 785.86 808.32 31.41 o -6 2 2 245.82 245.09 12.74 o -5 2 2 155.23 168.42 9.20 o -4 2 2 1588.21 1824.13 27.41 o -3 2 2 62.27 41.55 5.68 o -2 2 2 58.19 79.73 6.18 o -1 2 2 2593.02 2780.55 36.68 o 0 2 2 17757.61 18460.60 224.82 o 1 2 2 22.02 20.24 5.47 o 2 2 2 426.85 414.68 10.87 o 3 2 2 533.90 679.39 13.49 o 4 2 2 134.86 154.17 12.62 o 5 2 2 101.86 106.35 9.29 o 6 2 2 412.19 411.19 15.38 o 7 2 2 1249.80 1278.23 29.40 o 8 2 2 9.01 -0.40 12.94 o 9 2 2 19.78 1.54 19.04 o -9 3 2 454.81 444.17 26.47 o -8 3 2 450.45 453.42 25.27 o -7 3 2 12.40 11.80 14.00 o -6 3 2 929.72 963.46 22.86 o -5 3 2 50.51 48.73 8.01 o -4 3 2 3000.37 2872.84 38.45 o -3 3 2 123.80 142.01 7.40 o -2 3 2 3685.29 3523.47 49.95 o -1 3 2 183.28 189.24 7.38 o 0 3 2 380.08 313.08 8.85 o 1 3 2 1481.28 1394.82 24.51 o 2 3 2 2101.29 2017.87 31.75 o 3 3 2 1278.52 1226.14 22.72 o 4 3 2 1414.15 1347.14 25.54 o 5 3 2 780.09 803.13 19.97 o 6 3 2 111.63 126.23 12.07 o 7 3 2 349.99 390.20 19.40 o 8 3 2 0.55 -13.42 13.76 o 9 3 2 561.82 643.99 30.76 o -9 4 2 78.14 102.65 20.17 o -8 4 2 101.89 106.35 19.00 o -7 4 2 298.89 287.09 20.96 o -6 4 2 54.86 35.70 13.14 o -5 4 2 342.28 333.58 13.72 o -4 4 2 139.63 156.29 8.98 o -3 4 2 813.40 804.58 17.72 o -2 4 2 0.98 -0.75 6.96 o -1 4 2 932.10 933.69 16.61 o 0 4 2 323.49 342.53 9.70 o 1 4 2 724.44 691.16 13.56 o 2 4 2 95.89 128.10 9.06 o 3 4 2 653.34 655.71 17.79 o 4 4 2 286.80 307.28 12.97 o 5 4 2 146.77 173.83 18.04 o 6 4 2 305.55 288.62 16.39 o 7 4 2 4.25 -12.43 12.43 o 8 4 2 182.36 196.22 21.86 o -9 5 2 168.89 159.19 22.14 o -8 5 2 34.23 48.48 17.29 o -7 5 2 406.54 353.51 30.94 o -6 5 2 199.57 191.84 15.67 o -5 5 2 8.74 12.91 10.65 o -4 5 2 10.50 2.37 8.83 o -3 5 2 191.60 219.43 12.24 o -2 5 2 936.89 899.16 19.66 o -1 5 2 212.47 260.28 9.51 o 0 5 2 2412.60 2531.78 36.58 o 1 5 2 4.61 -0.81 6.00 o 2 5 2 57.74 44.60 6.72 o 3 5 2 101.29 137.20 12.10 o 4 5 2 479.52 536.63 18.84 o 5 5 2 152.25 172.10 14.48 o 6 5 2 466.70 452.80 18.92 o 7 5 2 427.65 399.80 22.66 o 8 5 2 49.25 16.69 33.84 o -8 6 2 174.35 145.56 21.22 o -7 6 2 645.63 582.55 37.44 o -6 6 2 386.02 372.53 21.74 o -5 6 2 910.07 901.97 25.24 o -4 6 2 28.52 25.49 10.38 o -3 6 2 495.67 515.19 18.34 o -2 6 2 152.11 180.65 12.54 o -1 6 2 1588.98 1541.73 28.54 o 0 6 2 144.58 178.39 9.84 o 1 6 2 1997.39 1947.15 30.75 o 2 6 2 341.88 359.29 20.03 o 3 6 2 136.87 149.44 13.92 o 4 6 2 343.78 338.11 16.78 o 5 6 2 85.65 93.63 13.66 o 6 6 2 706.60 691.65 23.07 o 7 6 2 135.10 162.91 21.94 o -8 7 2 175.66 160.93 25.81 o -7 7 2 31.82 41.69 24.19 o -6 7 2 78.54 58.48 15.62 o -5 7 2 5.48 0.14 11.75 o -4 7 2 0.27 -10.84 11.73 o -3 7 2 188.44 222.20 14.42 o -2 7 2 162.39 172.21 14.24 o -1 7 2 312.97 333.92 19.90 o 0 7 2 1.76 -3.80 11.32 o 1 7 2 53.54 34.34 13.81 o 2 7 2 91.36 107.65 13.03 o 3 7 2 80.52 96.00 13.38 o 4 7 2 267.29 268.65 17.13 o 5 7 2 84.58 86.44 14.91 o 6 7 2 22.66 -3.75 15.45 o 7 7 2 20.56 7.06 17.60 o -7 8 2 124.86 121.69 21.61 o -6 8 2 48.19 34.20 16.38 o -5 8 2 207.84 236.30 19.75 o -4 8 2 389.65 384.83 19.73 o -3 8 2 784.30 756.90 24.24 o -2 8 2 1.28 4.96 11.63 o -1 8 2 300.32 299.83 17.50 o 0 8 2 52.31 32.33 14.54 o 1 8 2 334.64 361.34 20.19 o 2 8 2 25.92 31.75 12.06 o 3 8 2 991.12 979.02 27.49 o 4 8 2 247.71 262.22 22.00 o 5 8 2 129.64 139.04 17.92 o 6 8 2 105.37 104.30 17.69 o -6 9 2 469.90 461.73 29.78 o -5 9 2 14.64 25.21 27.27 o -4 9 2 1202.72 1188.71 36.79 o -3 9 2 22.03 10.99 15.64 o -2 9 2 936.65 949.60 31.24 o -1 9 2 10.21 -12.75 12.75 o 0 9 2 845.80 801.79 28.21 o 1 9 2 162.17 177.39 18.58 o 2 9 2 622.96 597.55 25.33 o 3 9 2 732.87 816.55 39.91 o 4 9 2 281.68 243.98 22.11 o 5 9 2 375.64 437.98 31.97 o -4 10 2 726.08 670.18 29.09 o -3 10 2 37.76 33.33 17.03 o -2 10 2 4.49 -1.86 17.47 o -1 10 2 219.11 214.68 24.66 o 0 10 2 66.80 60.08 17.08 o 1 10 2 20.67 -14.83 14.83 o 2 10 2 333.55 381.43 23.73 o 3 10 2 416.02 357.81 27.80 o 4 10 2 83.87 102.87 22.36 o -2 11 2 73.79 30.42 25.09 o -1 11 2 48.62 51.33 22.17 o 0 11 2 79.96 82.17 21.97 o 1 11 2 20.22 0.88 17.14 o 2 11 2 9.18 -29.10 29.10 o -10 1 3 292.33 348.92 37.29 o -9 1 3 18.43 -0.98 12.31 o -8 1 3 53.48 33.71 12.68 o -7 1 3 198.81 227.63 15.87 o -6 1 3 740.74 715.03 20.35 o -5 1 3 893.02 918.99 19.31 o -4 1 3 323.07 259.18 9.79 o -3 1 3 710.32 654.26 14.03 o -2 1 3 2133.37 2072.11 33.30 o -1 1 3 2408.75 2717.96 35.76 o 0 1 3 5731.92 5849.12 81.58 o 1 1 3 1608.44 1507.90 21.70 o 2 1 3 198.84 203.69 7.53 o 3 1 3 1319.66 1192.49 19.90 o 4 1 3 10.08 15.13 7.05 o 5 1 3 681.84 696.73 16.61 o 6 1 3 458.58 475.65 16.96 o 7 1 3 959.62 940.41 23.58 o 8 1 3 146.49 193.70 19.86 o 9 1 3 98.73 100.32 23.93 o -10 2 3 56.56 41.48 19.11 o -9 2 3 274.00 266.22 22.41 o -8 2 3 643.65 708.94 23.09 o -7 2 3 57.74 63.11 12.38 o -6 2 3 95.36 92.31 11.21 o -5 2 3 548.36 508.30 12.03 o -4 2 3 22.14 1.59 5.43 o -3 2 3 1732.07 1695.52 25.23 o -2 2 3 919.97 901.20 15.41 o -1 2 3 6213.62 6630.88 89.21 o 0 2 3 1295.86 1421.05 20.98 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