data_2240087 _cell_angle_alpha 86.063 _cell_angle_beta 82.088 _cell_angle_gamma 66.408 _cell_length_a 8.1348 _cell_length_b 8.6378 _cell_length_c 10.8350 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7477 _[local]_cod_data_source_file qm2109Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1302 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.68 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 0 138.91 128.19 1.75 o 2 0 0 5457.97 5446.14 87.20 o 3 0 0 11716.14 11206.19 251.75 o 4 0 0 136.25 162.36 5.12 o 5 0 0 1807.83 1687.96 22.23 o 6 0 0 972.94 1015.15 24.21 o 7 0 0 5.25 8.14 1.36 o 8 0 0 903.47 914.01 19.81 o 9 0 0 152.87 165.94 6.50 o -9 1 0 872.06 875.25 25.68 o -8 1 0 23.29 28.39 2.79 o -7 1 0 1011.06 1040.77 32.62 o -6 1 0 1705.49 1678.69 38.19 o -5 1 0 36.96 37.95 1.98 o -4 1 0 7642.28 7884.43 91.83 o -3 1 0 2878.96 2776.99 33.57 o -2 1 0 6163.90 6467.97 75.29 o -1 1 0 17128.69 16289.07 244.64 o 0 1 0 4221.33 4387.92 63.72 o 1 1 0 1924.12 2071.07 18.55 o 2 1 0 12040.76 10918.59 130.44 o 3 1 0 244.63 264.99 4.36 o 4 1 0 1434.96 1360.75 17.98 o 5 1 0 3228.34 3141.59 39.35 o 6 1 0 31.81 32.87 1.87 o 7 1 0 721.74 732.41 14.36 o 8 1 0 320.34 304.11 9.15 o 9 1 0 176.51 178.80 6.83 o 10 1 0 54.09 70.20 10.51 o -9 2 0 36.59 43.30 8.41 o -8 2 0 499.99 511.75 12.74 o -7 2 0 813.31 859.70 39.16 o -6 2 0 52.47 64.44 2.79 o -5 2 0 2445.02 2345.56 32.98 o -4 2 0 2532.62 2554.14 31.61 o -3 2 0 3149.33 3321.04 40.05 o -2 2 0 4504.33 4474.43 57.37 o -1 2 0 5128.45 5507.88 79.18 o 0 2 0 1062.43 1145.62 12.70 o 1 2 0 1347.95 1468.49 14.91 o 2 2 0 17082.99 16376.23 180.01 o 3 2 0 4411.93 4782.90 47.04 o 4 2 0 2735.05 2653.47 30.55 o 5 2 0 739.43 718.49 10.86 o 6 2 0 1043.08 1020.44 16.07 o 7 2 0 1763.70 1637.50 25.39 o 8 2 0 107.16 114.47 5.36 o 9 2 0 25.34 31.34 3.20 o 10 2 0 596.50 636.70 16.02 o -8 3 0 291.97 297.96 13.03 o -7 3 0 0.43 0.91 1.41 o -6 3 0 1706.43 1645.30 24.87 o -5 3 0 361.04 350.94 7.25 o -4 3 0 176.62 187.12 8.98 o -3 3 0 2355.37 2272.67 28.35 o -2 3 0 5584.86 6058.68 77.64 o -1 3 0 1591.13 1717.44 23.22 o 0 3 0 4826.31 5129.30 56.66 o 1 3 0 2343.57 2386.44 24.33 o 2 3 0 955.01 1018.73 11.51 o 3 3 0 446.02 430.26 5.70 o 4 3 0 1992.73 1995.63 23.56 o 5 3 0 59.83 58.94 2.01 o 6 3 0 2574.78 2461.12 36.50 o 7 3 0 2265.74 2113.96 31.74 o 8 3 0 545.64 543.72 13.89 o 9 3 0 1112.13 1148.21 25.00 o 10 3 0 237.66 237.23 13.11 o -7 4 0 376.01 343.51 23.90 o -6 4 0 150.36 159.57 9.28 o -5 4 0 10.00 9.63 1.47 o -4 4 0 1532.85 1551.49 22.97 o -3 4 0 446.45 433.18 7.91 o -2 4 0 140.16 143.59 5.20 o -1 4 0 2631.57 2709.02 36.03 o 0 4 0 1856.39 1818.40 21.43 o 1 4 0 116.98 117.37 2.59 o 2 4 0 1790.10 1784.60 18.77 o 3 4 0 3372.27 3381.46 37.36 o 4 4 0 147.71 158.02 3.34 o 5 4 0 3815.15 3929.19 43.83 o 6 4 0 1727.28 1661.33 22.24 o 7 4 0 21.73 21.02 2.52 o 8 4 0 2288.96 2217.32 42.83 o 9 4 0 701.71 694.88 17.31 o 10 4 0 193.31 211.18 8.38 o -7 5 0 152.84 163.94 13.45 o -6 5 0 2.34 1.61 2.20 o -5 5 0 145.87 156.89 5.45 o -4 5 0 937.03 910.37 14.91 o -3 5 0 0.22 2.49 1.56 o -2 5 0 414.10 418.71 8.69 o -1 5 0 1579.24 1597.79 22.64 o 0 5 0 1064.64 1104.32 16.23 o 1 5 0 2887.29 2982.94 34.38 o 2 5 0 2864.80 2767.99 28.09 o 3 5 0 3.06 3.90 2.22 o 4 5 0 5380.88 5392.35 59.09 o 5 5 0 1551.58 1467.18 18.26 o 6 5 0 152.64 148.72 3.92 o 7 5 0 1760.52 1709.34 36.59 o 8 5 0 691.72 699.04 17.26 o 9 5 0 6.49 11.92 2.72 o 10 5 0 826.47 864.02 22.35 o -6 6 0 19.08 20.60 33.21 o -5 6 0 330.93 305.87 15.58 o -4 6 0 38.83 57.54 3.24 o -3 6 0 62.74 66.48 2.82 o -2 6 0 2085.48 2059.48 33.13 o -1 6 0 169.67 171.77 5.63 o 0 6 0 1424.69 1430.53 23.34 o 1 6 0 2198.30 2181.55 27.53 o 2 6 0 30.54 32.49 1.41 o 3 6 0 3197.54 3154.40 34.18 o 4 6 0 2077.95 2014.58 23.02 o 5 6 0 0.20 2.55 0.92 o 6 6 0 3688.19 3581.58 49.53 o 7 6 0 546.22 556.93 15.59 o 8 6 0 288.30 265.82 13.14 o 9 6 0 243.82 269.80 9.71 o 10 6 0 47.10 46.70 5.93 o -5 7 0 210.53 235.80 31.74 o -4 7 0 272.96 264.79 14.37 o -3 7 0 847.48 904.41 22.84 o -2 7 0 220.31 225.05 9.65 o -1 7 0 1361.52 1333.90 26.82 o 0 7 0 1232.72 1231.87 24.49 o 1 7 0 0.46 -0.13 0.99 o 2 7 0 2228.35 2143.55 30.31 o 3 7 0 1056.60 1052.12 16.75 o 4 7 0 212.01 222.21 5.69 o 5 7 0 1021.64 1010.79 16.61 o 6 7 0 535.01 539.93 12.97 o 7 7 0 84.62 84.71 4.75 o 8 7 0 169.75 176.67 7.38 o 9 7 0 54.90 52.83 7.10 o 10 7 0 6.77 6.19 2.65 o -4 8 0 401.51 511.15 92.06 o -3 8 0 16.11 22.65 4.56 o -2 8 0 736.08 758.32 25.22 o -1 8 0 376.09 413.18 15.09 o 0 8 0 3.22 4.91 1.70 o 1 8 0 620.50 602.24 14.41 o 2 8 0 644.57 610.73 12.53 o 3 8 0 104.46 107.60 4.46 o 4 8 0 309.98 304.39 8.07 o 5 8 0 246.48 240.83 10.51 o 6 8 0 10.50 13.48 2.76 o 7 8 0 29.51 36.60 4.09 o 8 8 0 317.01 324.12 29.42 o 9 8 0 25.50 18.99 3.86 o -2 9 0 519.79 527.96 85.33 o -1 9 0 1.48 -1.68 13.87 o 0 9 0 207.51 199.36 12.61 o 1 9 0 373.95 374.56 14.28 o 2 9 0 8.10 6.51 3.99 o 3 9 0 105.98 107.09 7.65 o 4 9 0 349.44 354.68 11.39 o 5 9 0 20.83 26.31 4.40 o 6 9 0 155.82 166.93 7.86 o 7 9 0 113.92 118.45 6.96 o 8 9 0 70.47 64.86 5.79 o 9 9 0 81.25 76.42 6.24 o -1 10 0 79.93 56.75 34.05 o 0 10 0 163.70 162.68 49.18 o 1 10 0 5.87 7.57 17.65 o 2 10 0 75.79 72.43 9.04 o 3 10 0 136.02 148.05 8.23 o 4 10 0 35.49 39.93 3.70 o 5 10 0 56.54 55.10 7.32 o 6 10 0 199.05 213.60 9.16 o 7 10 0 53.62 57.21 5.56 o 8 10 0 38.43 41.59 4.90 o 2 11 0 127.26 185.80 51.70 o 3 11 0 135.92 139.56 45.82 o 4 11 0 59.51 57.59 32.37 o 5 11 0 299.62 311.46 10.93 o 6 11 0 46.71 70.68 6.61 o -6 -11 1 36.52 64.31 34.89 o -5 -11 1 66.64 70.53 11.98 o -4 -11 1 12.62 10.22 4.52 o -3 -11 1 1.96 11.77 22.70 o -2 -11 1 174.39 201.77 55.49 o -7 -10 1 41.98 46.08 4.65 o -6 -10 1 165.23 171.73 10.45 o -5 -10 1 97.98 99.56 5.37 o -4 -10 1 4.11 2.91 3.30 o -3 -10 1 417.39 425.36 29.85 o -2 -10 1 139.50 126.53 41.19 o -1 -10 1 124.06 100.46 39.93 o 0 -10 1 211.33 244.23 58.43 o 1 -10 1 66.81 21.86 25.22 o -9 -9 1 24.66 25.22 5.46 o -8 -9 1 0.13 1.89 2.68 o -7 -9 1 606.81 632.73 24.59 o -6 -9 1 141.02 147.55 8.42 o -5 -9 1 4.96 5.88 2.87 o -4 -9 1 870.20 885.55 18.52 o -3 -9 1 285.28 267.07 7.24 o -2 -9 1 266.60 263.10 8.53 o -1 -9 1 351.49 379.54 17.03 o 0 -9 1 244.83 248.85 53.81 o 1 -9 1 434.05 368.65 68.52 o 2 -9 1 164.35 211.44 59.69 o -9 -8 1 23.42 23.44 7.78 o -8 -8 1 580.97 550.71 21.65 o -7 -8 1 923.51 918.57 40.56 o -6 -8 1 115.23 115.15 13.98 o -5 -8 1 1599.97 1585.55 27.48 o -4 -8 1 335.17 327.43 7.54 o -3 -8 1 224.90 227.00 5.80 o -2 -8 1 1252.25 1267.05 21.92 o -1 -8 1 68.51 69.00 3.22 o 0 -8 1 374.64 403.67 10.13 o 1 -8 1 856.58 856.52 31.35 o 2 -8 1 3.92 2.46 3.68 o 3 -8 1 187.77 293.83 67.68 o 4 -8 1 54.95 51.96 6.63 o -10 -7 1 43.72 37.41 6.73 o -9 -7 1 716.39 733.96 30.69 o -8 -7 1 648.04 632.27 22.07 o -7 -7 1 136.22 123.73 6.64 o -6 -7 1 1136.05 1148.66 22.96 o -5 -7 1 1221.67 1217.67 19.36 o -4 -7 1 373.16 358.88 13.10 o -3 -7 1 1754.93 1699.46 24.81 o -2 -7 1 365.76 367.79 8.28 o -1 -7 1 1111.55 1097.07 18.94 o 0 -7 1 1299.55 1318.03 25.75 o 1 -7 1 29.83 32.63 2.39 o 2 -7 1 18.70 29.83 4.14 o 3 -7 1 593.23 582.89 19.32 o 4 -7 1 1.86 0.30 3.36 o 5 -7 1 2.31 3.60 3.34 o -10 -6 1 664.29 697.24 18.37 o -9 -6 1 1116.98 1121.20 25.47 o -8 -6 1 318.03 318.38 11.83 o -7 -6 1 965.55 953.71 20.29 o -6 -6 1 1676.17 1675.85 27.31 o -5 -6 1 593.38 583.36 10.83 o -4 -6 1 1589.20 1533.53 19.45 o -3 -6 1 523.35 517.99 7.89 o -2 -6 1 1686.33 1684.67 22.50 o -1 -6 1 899.12 859.39 15.10 o 0 -6 1 376.95 378.80 8.00 o 1 -6 1 497.11 511.56 11.68 o 2 -6 1 387.57 364.69 9.20 o 3 -6 1 254.45 259.02 10.96 o 4 -6 1 0.25 4.53 4.46 o 5 -6 1 223.21 249.49 23.96 o 6 -6 1 42.66 32.56 5.88 o -10 -5 1 418.45 446.86 13.57 o -9 -5 1 22.70 26.08 5.45 o -8 -5 1 1948.99 1923.91 38.63 o -7 -5 1 1023.01 1054.85 25.73 o -6 -5 1 484.68 492.59 9.66 o -5 -5 1 1385.35 1384.93 18.03 o -4 -5 1 114.63 117.98 4.36 o -3 -5 1 698.09 709.44 9.12 o -2 -5 1 276.74 252.23 4.01 o -1 -5 1 1809.26 1841.19 20.41 o 0 -5 1 1.20 5.89 0.68 o 1 -5 1 2331.99 2400.63 36.80 o 2 -5 1 1488.95 1477.40 24.04 o 3 -5 1 12.90 18.55 2.05 o 4 -5 1 453.20 470.21 16.27 o 5 -5 1 789.11 741.69 15.33 o 6 -5 1 43.54 50.75 4.69 o 7 -5 1 419.45 425.61 21.65 o -10 -4 1 23.65 19.24 3.15 o -9 -4 1 273.99 273.11 9.41 o -8 -4 1 464.36 450.90 18.30 o -7 -4 1 210.32 216.38 6.49 o -6 -4 1 1161.55 1152.35 15.27 o -5 -4 1 347.81 319.75 5.64 o -4 -4 1 1780.96 1927.32 22.49 o -3 -4 1 9190.39 9724.37 106.75 o -2 -4 1 1407.33 1412.53 16.20 o -1 -4 1 11.28 16.10 1.89 o 0 -4 1 5611.20 5924.69 61.53 o 1 -4 1 3170.93 3136.62 33.44 o 2 -4 1 29.65 45.46 2.30 o 3 -4 1 2570.21 2537.48 39.19 o 4 -4 1 1216.07 1163.60 17.75 o 5 -4 1 323.93 308.55 7.02 o 6 -4 1 734.04 746.25 17.79 o 7 -4 1 102.11 107.83 8.38 o -10 -3 1 192.59 189.89 7.86 o -9 -3 1 243.60 239.56 8.52 o -8 -3 1 284.74 281.55 8.95 o -7 -3 1 123.26 121.64 5.27 o -6 -3 1 1890.74 1852.75 21.45 o -5 -3 1 834.54 836.95 10.68 o -4 -3 1 5593.25 5883.77 59.29 o -3 -3 1 3921.73 4077.95 39.75 o -2 -3 1 77.82 79.02 1.70 o -1 -3 1 19746.72 18441.75 218.02 o 0 -3 1 2049.73 2143.83 22.78 o 1 -3 1 303.20 347.20 4.81 o 2 -3 1 3938.68 3758.36 44.71 o 3 -3 1 2426.43 2457.33 36.00 o 4 -3 1 433.14 400.36 7.51 o 5 -3 1 1027.99 1033.78 16.32 o 6 -3 1 334.67 341.72 10.68 o 7 -3 1 258.83 283.57 16.71 o 8 -3 1 427.09 434.07 15.43 o -10 -2 1 287.32 296.03 9.83 o -9 -2 1 304.42 310.06 9.64 o -8 -2 1 150.57 148.79 6.94 o -7 -2 1 1359.05 1340.68 29.27 o -6 -2 1 95.94 77.50 2.73 o -5 -2 1 671.58 648.20 9.32 o -4 -2 1 5260.82 5189.71 57.68 o -3 -2 1 62.20 57.17 2.23 o -2 -2 1 684.47 632.17 6.18 o -1 -2 1 47821.05 40909.72 446.26 o 0 -2 1 134.40 153.94 2.25 o 1 -2 1 8837.25 8870.91 97.77 o 2 -2 1 3514.70 3636.32 43.08 o 3 -2 1 624.89 651.45 9.98 o 4 -2 1 2751.27 2567.25 29.36 o 5 -2 1 184.14 197.08 5.72 o 6 -2 1 164.46 171.38 4.53 o 7 -2 1 844.35 848.91 22.87 o 8 -2 1 94.63 113.12 17.65 o 9 -2 1 24.51 25.22 6.73 o -10 -1 1 490.87 496.98 16.75 o -9 -1 1 48.99 45.02 3.62 o -8 -1 1 1131.74 1162.80 24.31 o -7 -1 1 277.57 266.16 7.97 o -6 -1 1 320.53 308.78 9.02 o -5 -1 1 7500.05 7495.78 90.31 o -4 -1 1 8.11 8.63 1.04 o -3 -1 1 4821.19 4960.58 70.90 o -2 -1 1 21699.09 19645.94 292.67 o -1 -1 1 1.46 3.45 0.59 o 0 -1 1 3989.64 4419.40 86.72 o 1 -1 1 12143.48 11315.08 142.20 o 2 -1 1 858.69 847.65 10.86 o 3 -1 1 3499.06 3405.29 37.69 o 4 -1 1 1054.72 1035.28 13.94 o 5 -1 1 345.29 334.77 6.66 o 6 -1 1 1282.02 1263.93 31.02 o 7 -1 1 78.38 78.22 3.16 o 8 -1 1 82.22 85.59 12.64 o 9 -1 1 114.44 122.78 11.56 o -9 0 1 556.05 577.90 14.55 o -8 0 1 426.91 453.37 11.96 o -7 0 1 711.64 709.82 15.92 o -6 0 1 2718.34 2743.11 35.22 o -5 0 1 491.43 487.44 14.03 o -4 0 1 5808.66 5793.27 73.99 o -3 0 1 7361.04 7407.44 121.01 o -2 0 1 253.80 277.72 3.97 o -1 0 1 2084.65 2251.59 26.20 o 0 0 1 1262.20 1268.85 27.64 o 1 0 1 2425.75 2683.06 48.75 o 2 0 1 2545.50 2661.03 45.50 o 3 0 1 2237.93 2116.05 35.87 o 4 0 1 53.46 61.03 2.08 o 5 0 1 1636.24 1615.65 25.88 o 6 0 1 1714.06 1595.74 27.79 o 7 0 1 5.92 17.34 4.73 o 8 0 1 145.05 151.57 6.92 o 9 0 1 553.75 578.60 37.41 o -9 1 1 102.58 99.69 5.04 o -8 1 1 244.86 259.85 8.60 o -7 1 1 1514.48 1479.78 29.11 o -6 1 1 44.35 45.37 2.42 o -5 1 1 1865.57 1841.08 23.70 o -4 1 1 1156.85 1109.46 16.46 o -3 1 1 2542.27 2815.50 34.01 o -2 1 1 3822.50 4098.35 56.05 o -1 1 1 3088.87 3309.16 43.79 o 0 1 1 272.48 286.10 3.16 o 1 1 1 840.28 909.66 10.50 o 2 1 1 802.17 787.91 15.21 o 3 1 1 159.64 146.80 5.78 o 4 1 1 139.78 117.43 6.16 o 5 1 1 4012.11 3799.75 48.16 o 6 1 1 1534.02 1502.58 22.91 o 7 1 1 1165.04 1134.24 18.52 o 8 1 1 1604.84 1670.60 26.16 o 9 1 1 108.35 114.77 5.54 o 10 1 1 223.78 259.22 33.84 o -8 2 1 561.65 542.46 13.55 o -7 2 1 2.64 1.42 1.36 o -6 2 1 223.16 224.66 6.77 o -5 2 1 1280.20 1271.05 19.29 o -4 2 1 266.72 274.57 5.52 o -3 2 1 95.68 91.96 3.08 o -2 2 1 1829.96 1880.97 23.18 o -1 2 1 3524.64 3614.22 40.35 o 0 2 1 453.93 516.92 6.44 o 1 2 1 1454.73 1489.72 13.61 o 2 2 1 4594.81 4785.15 52.19 o 3 2 1 2082.02 2121.83 26.38 o 4 2 1 5969.21 5975.52 66.02 o 5 2 1 1023.26 982.63 12.82 o 6 2 1 458.88 425.12 8.37 o 7 2 1 3547.95 3405.98 75.76 o 8 2 1 338.54 349.37 8.22 o 9 2 1 761.46 797.55 18.36 o 10 2 1 313.98 320.13 13.94 o -8 3 1 24.64 26.81 2.91 o -7 3 1 2.54 3.83 1.71 o -6 3 1 388.34 403.25 10.21 o -5 3 1 760.41 706.88 12.17 o -4 3 1 69.77 69.76 2.50 o -3 3 1 1311.99 1278.27 18.95 o -2 3 1 1805.80 1768.66 22.20 o -1 3 1 0.86 1.17 0.64 o 0 3 1 4330.29 4478.24 50.79 o 1 3 1 4230.02 4300.56 40.34 o 2 3 1 3194.40 3486.14 33.92 o 3 3 1 8480.80 8743.54 95.63 o 4 3 1 1316.55 1265.09 15.63 o 5 3 1 2724.01 2762.51 32.25 o 6 3 1 1946.06 1816.66 27.07 o 7 3 1 146.31 145.46 6.10 o 8 3 1 101.51 104.88 4.21 o 9 3 1 669.12 682.31 16.60 o 10 3 1 4.17 7.03 5.67 o -7 4 1 156.61 154.84 5.91 o -6 4 1 468.29 455.87 20.75 o -5 4 1 18.39 12.14 1.90 o -4 4 1 796.06 808.70 13.42 o -3 4 1 1702.97 1687.91 22.04 o -2 4 1 55.25 63.22 2.27 o -1 4 1 3505.51 3534.03 46.49 o 0 4 1 1167.30 1112.71 16.01 o 1 4 1 688.97 732.67 9.03 o 2 4 1 3858.40 3901.48 44.00 o 3 4 1 1322.60 1261.19 13.65 o 4 4 1 292.91 289.49 6.85 o 5 4 1 4205.00 4204.19 47.86 o 6 4 1 447.82 452.55 8.27 o 7 4 1 588.22 546.66 10.94 o 8 4 1 301.24 293.26 7.61 o 9 4 1 49.78 48.21 3.96 o 10 4 1 118.98 125.92 9.17 o -6 5 1 7.19 9.02 2.18 o -5 5 1 578.42 598.12 13.58 o -4 5 1 794.05 780.96 16.35 o -3 5 1 13.52 10.44 1.67 o -2 5 1 2859.63 2839.11 42.05 o -1 5 1 778.53 733.64 17.14 o 0 5 1 67.00 66.70 3.39 o 1 5 1 5463.10 5411.56 65.58 o 2 5 1 519.81 500.22 6.53 o 3 5 1 581.96 599.94 8.13 o 4 5 1 2154.87 2132.83 22.37 o 5 5 1 653.01 682.96 9.86 o 6 5 1 246.59 244.05 6.11 o 7 5 1 622.94 618.34 12.12 o 8 5 1 46.54 43.77 3.58 o 9 5 1 92.10 94.70 6.11 o 10 5 1 50.89 60.41 4.64 o -6 6 1 516.79 547.30 97.94 o -5 6 1 727.59 729.32 18.26 o -4 6 1 22.01 19.43 4.31 o -3 6 1 1795.45 1738.00 32.00 o -2 6 1 509.82 527.39 10.97 o -1 6 1 283.13 285.85 7.94 o 0 6 1 1900.48 1885.93 26.71 o 1 6 1 443.33 447.00 9.51 o 2 6 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