data_2019753 _cell_angle_alpha 96.994 _cell_angle_beta 98.218 _cell_angle_gamma 98.624 _cell_length_a 7.2461 _cell_length_b 8.8487 _cell_length_c 17.9002 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file lg3150IIasup3.hkl _cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 9418.17 9825.54 438.44 o 2 0 0 3672.96 3650.42 100.86 o 3 0 0 1803.63 1798.83 65.56 o 4 0 0 56.00 62.80 11.59 o 5 0 0 460.26 483.00 23.96 o 6 0 0 77.26 83.89 20.82 o 7 0 0 424.12 439.00 129.08 o 8 0 0 386.42 364.79 54.18 o -8 1 0 646.95 667.58 64.34 o -7 1 0 1.07 30.77 24.69 o -6 1 0 966.27 984.81 49.40 o -5 1 0 841.33 890.85 57.21 o -4 1 0 754.55 799.07 33.94 o -3 1 0 23.81 21.53 8.18 o -2 1 0 2096.70 2166.89 58.74 o -1 1 0 5608.64 5346.78 552.51 o 0 1 0 54.75 105.11 10.01 o 1 1 0 4696.10 4105.92 391.19 o 2 1 0 2188.54 2032.03 115.26 o 3 1 0 2846.05 2843.11 110.81 o 4 1 0 427.58 467.87 21.65 o 5 1 0 36.48 26.76 14.28 o 6 1 0 310.76 299.65 39.24 o 7 1 0 147.05 138.32 38.80 o 8 1 0 22.79 4.30 38.32 o -8 2 0 67.37 95.85 52.32 o -7 2 0 1420.27 1531.09 57.47 o -6 2 0 1054.09 1030.03 48.42 o -5 2 0 42.71 150.09 16.99 o -4 2 0 266.75 281.67 17.65 o -3 2 0 1765.90 1883.84 54.12 o -2 2 0 511.87 490.60 21.88 o -1 2 0 1380.27 1397.33 118.48 o 0 2 0 14649.80 15356.49 516.10 o 1 2 0 20696.92 17549.22 1038.88 o 2 2 0 2117.13 2021.51 73.02 o 3 2 0 9.23 -0.03 7.26 o 4 2 0 748.75 677.66 39.18 o 5 2 0 249.99 242.95 22.92 o 6 2 0 1.51 55.85 31.94 o 7 2 0 5.45 25.15 29.12 o 8 2 0 8.85 52.61 41.75 o -8 3 0 449.16 391.20 66.04 o -7 3 0 538.61 606.19 38.32 o -6 3 0 259.90 209.87 22.08 o -5 3 0 1819.84 1865.37 59.90 o -4 3 0 2223.80 2300.07 67.72 o -3 3 0 250.59 363.49 65.45 o -2 3 0 581.88 618.61 22.65 o -1 3 0 861.95 849.72 28.45 o 0 3 0 3095.51 3065.82 82.41 o 1 3 0 62.40 45.12 9.38 o 2 3 0 4105.55 3903.35 93.99 o 3 3 0 5755.07 5751.96 135.83 o 4 3 0 1260.01 1265.41 47.78 o 5 3 0 200.37 175.39 67.48 o 6 3 0 2.37 -11.26 26.76 o 7 3 0 248.25 214.34 46.21 o 8 3 0 645.32 545.56 66.74 o -8 4 0 32.16 -34.41 37.81 o -7 4 0 61.53 13.59 49.75 o -6 4 0 1572.72 1575.07 64.17 o -5 4 0 372.82 369.20 27.21 o -4 4 0 406.45 545.70 27.11 o -3 4 0 130.74 116.85 16.30 o -2 4 0 66.70 139.41 36.92 o -1 4 0 64.89 94.94 14.06 o 0 4 0 630.48 659.75 28.19 o 1 4 0 2490.76 2389.33 89.81 o 2 4 0 3413.29 3116.31 88.06 o 3 4 0 1042.78 939.38 32.15 o 4 4 0 126.39 87.39 45.59 o 5 4 0 384.74 400.39 47.41 o 6 4 0 316.74 280.13 44.92 o 7 4 0 4.79 96.04 77.41 o -8 5 0 32.67 54.87 53.78 o -7 5 0 1319.04 1305.47 129.40 o -6 5 0 689.19 742.17 54.83 o -5 5 0 98.70 43.04 34.39 o -4 5 0 2242.09 2391.16 83.63 o -3 5 0 2747.57 3107.14 89.04 o -2 5 0 37.62 479.84 144.60 o -1 5 0 646.12 696.37 31.50 o 0 5 0 5.48 28.81 10.37 o 1 5 0 840.71 781.01 38.24 o 2 5 0 179.90 160.22 18.87 o 3 5 0 579.72 534.53 33.73 o 4 5 0 2366.18 2379.18 118.46 o 5 5 0 959.91 911.46 71.22 o 6 5 0 44.67 74.76 37.24 o 7 5 0 5.40 8.52 38.01 o -8 6 0 49.43 36.76 38.14 o -7 6 0 170.13 170.28 43.80 o -6 6 0 363.03 394.18 46.50 o -5 6 0 527.04 601.24 50.28 o -4 6 0 960.31 969.02 60.15 o -3 6 0 603.47 668.54 36.72 o -2 6 0 1442.24 1376.63 49.07 o -1 6 0 1173.82 1079.59 41.44 o 0 6 0 2.66 8.45 15.76 o 1 6 0 55.68 45.05 16.46 o 2 6 0 1175.64 1084.69 43.47 o 3 6 0 1346.93 1235.84 75.55 o 4 6 0 241.34 231.33 39.56 o 5 6 0 0.66 -1.59 60.37 o 6 6 0 394.43 432.66 90.67 o -7 7 0 123.51 126.02 40.46 o -6 7 0 866.60 991.05 70.58 o -5 7 0 332.73 342.49 53.26 o -4 7 0 339.67 329.57 41.03 o -3 7 0 686.26 731.99 53.98 o -2 7 0 1570.02 1557.05 64.07 o -1 7 0 501.10 528.38 47.29 o 0 7 0 5.99 -4.62 19.87 o 1 7 0 844.72 736.47 36.48 o 2 7 0 7.55 -10.05 29.86 o 3 7 0 134.79 167.39 35.99 o 4 7 0 235.72 268.14 46.07 o 5 7 0 591.37 555.64 63.77 o -7 8 0 2.18 6.01 36.25 o -6 8 0 10.75 8.92 33.50 o -5 8 0 50.20 56.17 34.86 o -4 8 0 508.66 509.02 72.93 o -3 8 0 2739.79 2678.97 124.89 o -2 8 0 186.27 113.32 37.92 o -1 8 0 2247.41 2114.66 102.59 o 0 8 0 1084.14 1023.16 46.12 o 1 8 0 29.39 43.14 20.52 o 2 8 0 1.14 72.61 48.26 o 3 8 0 287.17 322.63 48.14 o 4 8 0 519.83 441.32 55.91 o -6 9 0 4.09 3.59 36.09 o -5 9 0 206.29 204.06 45.64 o -4 9 0 362.54 371.26 50.38 o -3 9 0 1.12 5.91 39.32 o -2 9 0 522.57 515.45 54.07 o -1 9 0 491.91 483.15 50.54 o 0 9 0 140.40 120.55 44.48 o 1 9 0 287.51 260.60 42.44 o 2 9 0 169.93 239.79 109.37 o 3 9 0 12.23 22.49 68.14 o -4 10 0 25.11 -33.62 36.85 o -3 10 0 527.34 593.85 65.30 o -2 10 0 852.34 895.94 84.91 o -1 10 0 20.81 -4.18 29.65 o 2 10 0 20.93 79.16 41.31 o -2 11 0 4.41 3.78 37.73 o -1 11 0 144.82 105.99 63.16 o 1 -11 1 21.58 -40.21 40.21 o 2 -11 1 51.50 35.37 39.18 o -2 -10 1 469.49 481.83 91.96 o 0 -10 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440.35 430.07 32.54 o 3 -7 1 5.36 18.71 28.49 o 4 -7 1 88.84 72.36 30.49 o 5 -7 1 18.89 25.16 34.27 o 6 -7 1 695.31 712.45 71.66 o 7 -7 1 0.29 54.35 37.64 o -6 -6 1 74.59 130.01 45.17 o -5 -6 1 132.90 140.09 38.99 o -4 -6 1 7.55 23.75 29.37 o -3 -6 1 912.33 882.53 131.02 o -2 -6 1 206.95 181.87 21.11 o -1 -6 1 2235.58 2058.66 66.15 o 0 -6 1 1893.65 1722.96 58.87 o 1 -6 1 1590.21 1460.16 50.40 o 2 -6 1 143.84 172.47 17.38 o 3 -6 1 1079.30 1155.77 50.57 o 4 -6 1 895.17 929.42 51.45 o 5 -6 1 317.30 307.21 38.03 o 6 -6 1 186.04 174.28 35.42 o 7 -6 1 1081.90 1107.20 75.69 o 8 -6 1 602.15 634.27 88.15 o -7 -5 1 13.39 31.61 41.33 o -6 -5 1 178.79 117.00 43.22 o -5 -5 1 131.03 145.43 38.74 o -4 -5 1 34.29 7.24 29.80 o -3 -5 1 221.36 237.57 24.74 o -2 -5 1 1492.00 1473.65 50.48 o -1 -5 1 1794.10 1657.84 53.76 o 0 -5 1 656.80 595.86 29.20 o 1 -5 1 869.21 831.91 39.04 o 2 -5 1 5967.36 6142.42 163.60 o 3 -5 1 2246.64 2336.26 80.62 o 4 -5 1 104.91 106.91 22.80 o 5 -5 1 717.63 608.01 43.47 o 6 -5 1 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687.64 41.65 o 7 1 1 21.74 26.21 30.00 o 8 1 1 496.49 456.88 70.45 o -8 2 1 65.37 116.92 50.09 o -7 2 1 34.41 59.26 19.57 o -6 2 1 28.61 54.34 30.61 o -5 2 1 110.61 92.02 14.37 o -4 2 1 5762.70 5619.91 148.43 o -3 2 1 2514.93 2478.29 68.76 o -2 2 1 28.62 41.64 13.92 o -1 2 1 11237.29 11782.61 399.13 o 0 2 1 1438.17 1576.62 50.41 o 1 2 1 260.41 249.93 12.10 o 2 2 1 269.57 272.15 11.29 o 3 2 1 1660.56 1652.21 70.25 o 4 2 1 1166.78 1073.97 59.11 o 5 2 1 24.84 32.91 16.87 o 6 2 1 221.23 214.95 39.13 o 7 2 1 481.79 397.96 50.92 o 8 2 1 154.67 101.91 44.82 o -8 3 1 111.89 90.48 46.60 o -7 3 1 55.26 63.61 27.51 o -6 3 1 166.89 183.88 21.06 o -5 3 1 351.86 426.84 29.03 o -4 3 1 13.22 233.62 16.93 o -3 3 1 2482.36 2515.00 70.83 o -2 3 1 4558.20 4443.77 117.19 o -1 3 1 3836.14 4085.55 124.27 o 0 3 1 269.12 298.40 14.23 o 1 3 1 275.95 244.37 18.23 o 2 3 1 739.73 629.48 34.41 o 3 3 1 55.03 38.26 10.58 o 4 3 1 49.21 28.11 12.68 o 5 3 1 7.40 -6.38 24.58 o 6 3 1 776.46 671.94 74.91 o 7 3 1 393.35 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575.77 56.80 o 3 8 1 527.88 550.67 55.75 o 4 8 1 375.32 345.22 50.64 o -6 9 1 950.82 1018.48 81.46 o -5 9 1 135.44 56.89 35.93 o -4 9 1 63.78 159.89 44.21 o -3 9 1 398.40 414.17 50.56 o -2 9 1 350.80 420.54 119.57 o -1 9 1 30.94 -14.07 28.87 o 0 9 1 24.32 36.60 48.19 o 1 9 1 577.72 603.91 82.19 o 2 9 1 341.43 404.27 53.68 o 3 9 1 45.94 -5.25 38.22 o -4 10 1 767.89 909.42 77.93 o -3 10 1 6.91 -41.53 41.53 o -2 10 1 299.18 289.37 50.22 o -1 10 1 139.54 232.01 182.78 o 2 10 1 33.62 150.57 59.00 o 1 -11 2 37.18 15.36 46.04 o 2 -11 2 143.75 95.42 79.52 o -2 -10 2 4.39 58.12 58.71 o -1 -10 2 28.41 28.52 49.83 o 0 -10 2 478.57 498.77 71.37 o 1 -10 2 1040.58 1108.49 211.16 o 2 -10 2 202.66 180.00 43.00 o 3 -10 2 47.92 29.64 32.53 o 4 -10 2 445.69 373.76 53.02 o -4 -9 2 33.97 113.38 46.71 o -3 -9 2 37.20 136.21 45.65 o -2 -9 2 8.57 51.05 39.10 o -1 -9 2 16.38 79.01 59.47 o 0 -9 2 237.15 237.11 38.99 o 1 -9 2 9.39 10.90 21.66 o 2 -9 2 169.13 163.12 40.44 o 3 -9 2 484.40 550.97 65.14 o 4 -9 2 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