data_2240453 _cell_angle_alpha 81.604 _cell_angle_beta 80.006 _cell_angle_gamma 85.340 _cell_length_a 5.6565 _cell_length_b 10.3682 _cell_length_c 15.3358 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hg5432Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.36 _shelx_f_squared_multiplier 1.000 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 1239.43 1183.92 24.43 o 2 0 0 3954.00 3795.71 40.95 o 3 0 0 2136.35 2187.63 29.86 o 4 0 0 721.70 761.17 17.45 o 5 0 0 1978.70 1988.03 42.06 o 6 0 0 14.39 27.25 9.36 o 7 0 0 44.02 38.67 7.32 o -7 1 0 216.91 233.78 16.54 o -6 1 0 80.46 72.05 8.55 o -5 1 0 698.54 717.02 23.72 o -4 1 0 369.24 378.72 15.07 o -3 1 0 350.62 372.60 12.16 o -2 1 0 225.88 274.93 12.92 o -1 1 0 1286.58 1292.94 27.58 o 1 1 0 2776.72 2747.30 28.58 o 2 1 0 4702.32 4672.58 41.89 o 3 1 0 1535.98 1119.25 245.08 o 4 1 0 1745.94 1678.22 40.93 o 5 1 0 339.05 353.50 15.61 o 6 1 0 1992.27 2055.51 46.19 o 7 1 0 100.89 104.32 10.70 o -7 2 0 72.35 57.77 12.99 o -6 2 0 20.75 27.92 6.35 o -5 2 0 152.82 157.70 20.43 o -4 2 0 1737.90 1749.54 51.86 o -3 2 0 1071.43 1074.88 34.55 o -2 2 0 4705.47 5046.39 93.40 o -1 2 0 6589.90 6630.21 110.53 o 0 2 0 304.13 299.19 10.76 o 1 2 0 2503.71 2538.42 33.50 o 2 2 0 2098.56 2186.89 20.26 o 3 2 0 862.63 900.43 13.44 o 4 2 0 101.00 103.74 4.61 o 5 2 0 0.38 0.88 2.76 o 6 2 0 171.95 177.75 12.21 o 7 2 0 128.57 122.89 11.49 o -6 3 0 509.10 525.99 23.42 o -5 3 0 492.05 523.90 21.05 o -4 3 0 678.48 684.99 30.76 o -3 3 0 195.43 232.23 15.26 o -2 3 0 56.17 50.49 6.19 o -1 3 0 2517.10 2645.82 47.08 o 0 3 0 539.12 508.34 10.82 o 1 3 0 319.83 291.97 7.55 o 2 3 0 3065.60 3059.06 26.50 o 3 3 0 1059.41 1018.43 14.94 o 4 3 0 1155.53 1121.55 20.20 o 5 3 0 108.13 107.18 9.25 o 6 3 0 244.87 270.85 14.68 o 7 3 0 367.94 355.44 18.62 o -6 4 0 310.85 310.44 18.31 o -5 4 0 1434.29 1435.02 37.50 o -4 4 0 624.67 650.88 31.00 o -3 4 0 5288.16 5130.55 229.83 o -2 4 0 4600.04 4497.46 185.39 o -1 4 0 2467.83 2554.44 38.52 o 0 4 0 3695.99 3774.64 49.82 o 1 4 0 1119.47 1139.15 33.19 o 2 4 0 1679.80 1869.75 22.03 o 3 4 0 20.61 21.99 2.02 o 4 4 0 23.62 21.06 2.92 o 5 4 0 94.64 95.52 6.34 o 6 4 0 641.54 630.94 21.87 o 7 4 0 96.00 76.92 12.51 o -6 5 0 23.35 27.57 6.65 o -5 5 0 50.40 58.90 8.01 o -4 5 0 79.29 70.51 10.90 o -3 5 0 106.82 91.59 10.59 o -2 5 0 9.60 16.54 4.22 o -1 5 0 2919.75 2991.46 45.48 o 0 5 0 1769.50 1755.74 48.48 o 1 5 0 894.69 830.32 29.60 o 2 5 0 2504.60 2457.35 37.92 o 3 5 0 1463.04 1472.31 18.86 o 4 5 0 415.82 432.11 11.38 o 5 5 0 698.23 716.37 15.15 o 6 5 0 91.18 97.22 8.96 o -5 6 0 543.09 559.75 23.65 o -4 6 0 1077.04 1061.80 40.92 o -3 6 0 1766.40 1914.41 55.47 o -2 6 0 649.79 649.19 21.44 o -1 6 0 282.19 62.29 129.33 o 0 6 0 419.84 431.13 11.21 o 1 6 0 0.25 0.28 3.14 o 2 6 0 16.50 9.90 2.55 o 3 6 0 94.22 95.62 7.48 o 4 6 0 954.20 929.02 16.56 o 5 6 0 577.63 598.15 14.91 o 6 6 0 544.12 537.34 33.63 o -5 7 0 357.75 317.08 25.27 o -4 7 0 3.00 6.00 4.76 o -3 7 0 7.86 5.57 4.46 o -2 7 0 1192.79 1118.95 27.92 o -1 7 0 845.10 801.19 42.87 o 0 7 0 1502.48 1468.11 20.01 o 1 7 0 1423.88 1423.66 56.40 o 2 7 0 253.68 249.66 9.65 o 3 7 0 393.76 424.36 13.68 o 4 7 0 684.52 678.36 19.88 o 5 7 0 176.97 165.42 10.68 o 6 7 0 19.73 21.96 8.36 o -5 8 0 1066.85 1016.07 33.44 o -4 8 0 533.66 507.43 21.48 o -3 8 0 421.06 375.93 16.90 o -2 8 0 30.27 43.31 5.67 o -1 8 0 147.20 157.01 9.06 o 0 8 0 2.26 0.32 1.25 o 1 8 0 42.54 45.49 3.34 o 2 8 0 329.15 338.40 19.76 o 3 8 0 1153.80 1142.81 24.92 o 4 8 0 730.43 742.04 20.50 o 5 8 0 486.30 453.02 31.66 o 6 8 0 365.69 353.29 29.23 o -5 9 0 19.59 26.10 7.57 o -4 9 0 62.55 71.63 8.90 o -3 9 0 777.82 752.29 25.40 o -2 9 0 1163.06 1195.54 30.84 o -1 9 0 395.98 380.14 13.45 o 0 9 0 609.52 594.86 13.84 o 1 9 0 706.75 711.65 19.45 o 2 9 0 339.69 346.01 9.09 o 3 9 0 848.89 825.72 19.92 o 4 9 0 26.07 11.62 6.93 o 5 9 0 0.11 -5.00 5.89 o -4 10 0 10.87 7.27 4.13 o -3 10 0 25.69 40.62 9.13 o -2 10 0 95.46 76.77 7.90 o -1 10 0 205.52 208.26 11.51 o 0 10 0 128.70 118.15 7.60 o 1 10 0 1824.29 1813.04 63.24 o 2 10 0 687.45 703.71 18.98 o 3 10 0 428.53 381.44 29.07 o 4 10 0 725.64 681.69 40.85 o -3 11 0 99.60 98.18 10.18 o -2 11 0 254.10 243.23 14.35 o -1 11 0 442.85 442.99 17.73 o 0 11 0 250.75 289.86 24.71 o 1 11 0 12.54 19.63 7.96 o 2 11 0 1.26 -1.52 6.25 o 3 11 0 25.18 21.03 8.39 o 4 11 0 0.58 5.16 6.93 o -2 12 0 112.88 119.68 10.64 o -1 12 0 29.01 50.95 11.83 o 0 12 0 902.84 829.68 43.87 o 1 12 0 118.35 133.60 18.29 o 2 12 0 512.12 541.32 36.84 o -1 13 0 2.46 18.49 9.62 o 0 13 0 450.45 433.27 33.12 o -2 -12 1 167.82 168.54 20.94 o -1 -12 1 9.49 5.45 5.30 o 0 -12 1 96.88 76.47 13.38 o 1 -12 1 4.36 11.70 7.48 o 2 -12 1 102.86 104.80 15.90 o -3 -11 1 475.75 467.87 34.41 o -2 -11 1 2208.21 2125.00 74.72 o -1 -11 1 496.70 492.59 33.06 o 0 -11 1 527.51 498.42 32.77 o 1 -11 1 268.66 271.18 15.03 o 2 -11 1 313.71 322.05 16.53 o 3 -11 1 114.85 109.95 10.66 o -4 -10 1 13.08 44.00 11.50 o -3 -10 1 6.78 0.00 6.09 o -2 -10 1 187.65 223.29 21.68 o -1 -10 1 97.36 119.87 16.17 o 0 -10 1 719.98 692.11 15.57 o 1 -10 1 519.13 537.07 37.94 o 2 -10 1 924.71 904.01 27.62 o 3 -10 1 864.68 887.03 29.39 o 4 -10 1 521.62 538.46 24.03 o -5 -9 1 461.78 453.03 33.11 o -4 -9 1 422.59 395.74 29.56 o -3 -9 1 250.40 298.55 24.31 o -2 -9 1 580.14 559.38 15.90 o -1 -9 1 644.46 636.01 8.49 o 0 -9 1 219.99 79.58 84.10 o 1 -9 1 63.01 55.05 9.96 o 2 -9 1 287.77 260.96 21.42 o 3 -9 1 0.42 3.44 3.57 o 4 -9 1 145.10 138.72 11.82 o 5 -9 1 357.41 309.59 26.28 o -5 -8 1 92.94 88.21 14.37 o -4 -8 1 66.78 63.35 11.85 o -3 -8 1 2.01 2.41 1.28 o -2 -8 1 195.67 201.28 5.27 o -1 -8 1 500.12 505.16 9.13 o 0 -8 1 1096.67 1058.11 44.41 o 1 -8 1 1601.23 1623.24 53.01 o 2 -8 1 1351.30 1421.82 49.99 o 3 -8 1 135.98 160.50 16.49 o 4 -8 1 583.27 555.67 22.72 o 5 -8 1 478.84 428.74 30.58 o -6 -7 1 391.23 358.15 28.39 o -5 -7 1 352.08 385.96 27.85 o -4 -7 1 1514.67 1437.50 29.98 o -3 -7 1 1170.00 1195.72 23.66 o -2 -7 1 294.70 278.59 8.61 o -1 -7 1 217.97 190.49 8.13 o 0 -7 1 94.04 79.98 7.34 o 1 -7 1 10.88 11.75 2.98 o 2 -7 1 53.08 62.52 6.33 o 3 -7 1 631.37 652.76 22.05 o 4 -7 1 1021.20 1023.57 43.43 o 5 -7 1 357.52 361.70 19.55 o -6 -6 1 78.96 66.39 12.24 o -5 -6 1 106.81 122.36 6.48 o -4 -6 1 44.91 55.47 8.32 o -3 -6 1 1071.27 998.51 28.05 o -2 -6 1 1051.79 992.38 16.94 o -1 -6 1 2744.62 2746.56 50.38 o 0 -6 1 3720.14 3817.33 54.13 o 1 -6 1 1244.26 664.00 404.58 o 2 -6 1 1149.23 1126.15 26.29 o 3 -6 1 1410.95 1345.73 44.37 o 4 -6 1 821.19 861.15 38.36 o 5 -6 1 229.17 225.46 14.91 o 6 -6 1 5.50 4.76 5.81 o -6 -5 1 383.07 398.61 17.91 o -5 -5 1 624.49 609.36 15.78 o -4 -5 1 449.45 466.27 10.22 o -3 -5 1 21.78 15.53 1.77 o -2 -5 1 133.54 124.58 5.44 o -1 -5 1 104.03 97.32 3.69 o 0 -5 1 865.53 944.29 21.10 o 1 -5 1 100.47 93.83 6.00 o 2 -5 1 2766.05 2838.16 63.79 o 3 -5 1 1280.67 1344.65 43.25 o 4 -5 1 660.92 687.01 32.87 o 5 -5 1 611.35 610.40 33.91 o 6 -5 1 941.73 904.53 32.56 o -6 -4 1 73.75 77.84 7.75 o -5 -4 1 47.60 51.32 4.09 o -4 -4 1 1363.71 1360.42 19.95 o -3 -4 1 2446.27 2460.74 26.62 o -2 -4 1 661.54 609.88 11.71 o -1 -4 1 3638.16 3515.73 82.07 o 0 -4 1 1710.57 1662.70 25.96 o 1 -4 1 2338.81 2360.03 55.57 o 2 -4 1 4089.71 4157.30 253.15 o 3 -4 1 392.85 378.56 14.68 o 4 -4 1 161.20 198.01 16.92 o 5 -4 1 64.68 72.56 12.08 o 6 -4 1 5.39 4.18 5.08 o -7 -3 1 286.63 268.90 31.95 o -6 -3 1 430.71 434.52 39.19 o -5 -3 1 312.53 303.23 11.33 o -4 -3 1 9.42 6.78 1.59 o -3 -3 1 224.65 228.77 6.27 o -2 -3 1 1171.03 1252.51 13.43 o -1 -3 1 609.89 688.91 7.55 o 0 -3 1 1863.38 1838.33 82.61 o 1 -3 1 4848.57 4833.96 101.28 o 2 -3 1 2774.61 2143.34 686.95 o 3 -3 1 2892.33 2929.83 68.13 o 4 -3 1 219.74 203.63 16.23 o 5 -3 1 1263.16 1310.20 49.65 o 6 -3 1 431.18 421.33 20.96 o -7 -2 1 219.81 185.46 13.96 o -6 -2 1 306.39 308.34 32.27 o -5 -2 1 738.20 729.18 22.42 o -4 -2 1 1479.02 1459.66 19.22 o -3 -2 1 2412.21 2403.00 26.04 o -2 -2 1 3232.38 3148.78 26.89 o -1 -2 1 11133.81 10604.53 85.94 o 0 -2 1 93.63 94.33 2.39 o 1 -2 1 8276.71 8465.54 137.90 o 2 -2 1 1103.95 1183.61 32.29 o 3 -2 1 145.65 183.96 13.20 o 4 -2 1 244.03 254.64 12.14 o 5 -2 1 56.99 68.80 11.19 o 6 -2 1 341.27 343.94 18.49 o 7 -2 1 193.97 198.53 22.10 o -7 -1 1 3.69 0.63 10.18 o -6 -1 1 21.26 18.93 4.73 o -5 -1 1 138.24 138.81 9.70 o -4 -1 1 1.54 1.38 1.74 o -3 -1 1 570.35 566.48 14.57 o -2 -1 1 405.39 410.05 6.63 o -1 -1 1 16664.29 15392.41 104.61 o 0 -1 1 2836.31 2743.96 47.23 o 1 -1 1 3963.46 3962.53 68.69 o 2 -1 1 1267.52 1243.44 32.20 o 3 -1 1 2840.69 1182.90 1446.63 o 4 -1 1 2772.88 2827.28 106.94 o 5 -1 1 814.57 793.30 35.91 o 6 -1 1 12.86 10.09 4.14 o 7 -1 1 58.38 44.77 7.94 o -7 0 1 64.66 86.76 10.22 o -6 0 1 495.36 542.11 22.32 o -5 0 1 380.82 368.27 27.16 o -4 0 1 1455.63 1415.33 34.19 o -3 0 1 2687.80 2766.09 40.51 o -2 0 1 562.05 559.76 17.64 o -1 0 1 101.77 113.60 2.62 o 1 0 1 7081.78 6842.60 111.25 o 2 0 1 42.91 41.22 3.41 o 3 0 1 1268.65 868.36 393.15 o 4 0 1 18.16 12.64 5.15 o 5 0 1 2267.36 2284.91 65.51 o 6 0 1 8.38 11.20 4.54 o 7 0 1 349.82 359.19 24.33 o -7 1 1 82.79 93.04 10.88 o -6 1 1 1.09 3.96 4.24 o -5 1 1 325.14 340.52 23.20 o -4 1 1 133.38 134.57 7.28 o -3 1 1 14.51 9.22 2.00 o -2 1 1 1683.54 1680.66 22.09 o -1 1 1 4504.22 4535.66 54.94 o 1 1 1 291.88 303.96 7.21 o 2 1 1 941.40 950.30 12.96 o 3 1 1 2432.14 891.24 978.83 o 4 1 1 120.14 110.96 7.60 o 5 1 1 227.88 240.10 12.79 o 6 1 1 51.53 48.75 6.82 o 7 1 1 47.12 50.01 7.77 o -6 2 1 2153.67 2106.58 54.59 o -5 2 1 195.00 175.53 11.83 o -4 2 1 1553.32 1559.80 45.89 o -3 2 1 112.09 101.91 6.92 o -2 2 1 3644.81 3771.94 74.14 o -1 2 1 16732.74 15832.85 176.29 o 0 2 1 40.66 38.82 3.25 o 1 2 1 1807.28 1818.79 25.92 o 2 2 1 688.15 625.58 11.61 o 3 2 1 16.17 10.75 1.58 o 4 2 1 74.34 59.46 4.04 o 5 2 1 1519.30 1578.69 35.13 o 6 2 1 770.12 762.23 25.73 o 7 2 1 625.95 654.29 26.28 o -6 3 1 52.17 69.26 8.97 o -5 3 1 455.33 458.31 29.23 o -4 3 1 719.90 718.91 34.98 o -3 3 1 2144.35 2165.03 39.16 o -2 3 1 4994.61 5254.91 98.90 o 0 3 1 4772.01 4748.48 75.81 o 1 3 1 5178.07 5209.70 93.83 o 2 3 1 1923.60 1944.39 31.06 o 3 3 1 18.35 13.36 2.09 o 4 3 1 54.33 57.55 3.53 o 5 3 1 23.98 22.78 4.44 o 6 3 1 160.90 148.81 10.91 o 7 3 1 100.82 91.66 9.81 o -6 4 1 319.65 311.93 18.42 o -5 4 1 345.70 334.78 17.26 o -4 4 1 19.28 14.25 3.87 o -3 4 1 553.52 578.01 17.04 o -2 4 1 24.13 22.32 5.59 o -1 4 1 43.46 62.60 4.44 o 0 4 1 1025.84 992.12 26.47 o 1 4 1 513.57 481.81 19.64 o 2 4 1 484.72 438.29 7.89 o 3 4 1 1754.28 1702.96 24.01 o 4 4 1 1135.14 1132.94 18.12 o 5 4 1 468.36 463.33 16.22 o 6 4 1 679.47 649.42 31.83 o 7 4 1 456.53 401.22 28.28 o -6 5 1 307.28 375.17 20.70 o -5 5 1 103.58 111.59 10.32 o -4 5 1 1810.07 1805.69 40.37 o -3 5 1 868.13 845.80 60.39 o -2 5 1 399.28 407.00 19.39 o -1 5 1 529.65 527.61 16.13 o 0 5 1 2456.87 2459.26 37.92 o 1 5 1 662.15 677.71 26.08 o 2 5 1 5.53 10.98 4.51 o 3 5 1 103.30 106.21 4.09 o 4 5 1 358.32 372.25 10.69 o 5 5 1 152.01 145.41 8.84 o 6 5 1 46.68 37.82 4.64 o -5 6 1 0.27 1.14 4.45 o -4 6 1 577.84 546.71 29.98 o -3 6 1 157.58 139.16 13.17 o -2 6 1 165.13 158.33 7.36 o -1 6 1 777.82 773.18 15.58 o 0 6 1 1062.26 1051.00 15.42 o 1 6 1 168.01 108.20 10.78 o 2 6 1 3332.92 3420.58 56.53 o 3 6 1 1554.34 1549.61 31.08 o 4 6 1 859.61 859.85 16.00 o 5 6 1 1292.13 1269.23 35.09 o 6 6 1 89.82 77.47 8.34 o -5 7 1 500.97 483.87 31.92 o -4 7 1 493.07 464.83 28.55 o -3 7 1 215.93 244.88 12.85 o -2 7 1 154.55 174.05 8.19 o -1 7 1 547.39 564.24 19.44 o 0 7 1 18.05 15.46 1.87 o 1 7 1 66.48 66.78 2.12 o 2 7 1 1.96 0.67 1.71 o 3 7 1 1128.79 1153.86 26.36 o 4 7 1 603.20 629.61 34.54 o 5 7 1 197.99 227.36 12.82 o 6 7 1 379.89 348.84 27.99 o -5 8 1 3.40 -3.95 6.16 o -4 8 1 20.31 19.87 10.08 o -3 8 1 84.15 109.89 9.21 o -2 8 1 675.76 723.54 33.71 o -1 8 1 244.30 247.95 9.35 o 0 8 1 1530.37 1525.15 24.02 o 1 8 1 436.48 393.92 6.82 o 2 8 1 675.58 702.35 19.65 o 3 8 1 429.94 400.96 14.79 o 4 8 1 669.46 661.67 20.52 o 5 8 1 41.66 41.93 10.51 o 6 8 1 23.86 16.79 9.08 o -5 9 1 69.18 86.64 13.29 o -4 9 1 65.56 90.47 9.68 o -3 9 1 295.88 276.74 14.93 o -2 9 1 173.01 182.00 11.26 o -1 9 1 94.08 91.37 6.01 o 0 9 1 251.54 251.78 10.71 o 1 9 1 118.73 17.70 56.20 o 2 9 1 217.52 205.48 10.61 o 3 9 1 209.62 220.88 19.43 o 4 9 1 57.20 68.74 12.47 o 5 9 1 526.57 552.22 36.55 o -4 10 1 412.59 406.17 20.37 o -3 10 1 783.47 751.82 26.32 o -2 10 1 493.77 497.69 19.50 o -1 10 1 616.65 607.72 20.11 o 0 10 1 483.39 464.81 18.53 o 1 10 1 716.12 725.81 21.41 o 2 10 1 1457.07 1558.36 85.65 o 3 10 1 646.19 646.59 38.15 o 4 10 1 4.16 1.73 7.34 o -3 11 1 135.27 130.70 19.57 o -2 11 1 242.52 218.86 13.35 o -1 11 1 170.17 171.73 10.90 o 0 11 1 242.48 242.65 21.91 o 1 11 1 326.11 331.64 26.03 o 2 11 1 602.63 589.49 36.47 o 3 11 1 459.68 510.02 35.04 o 4 11 1 861.36 892.98 48.96 o -2 12 1 360.73 377.21 18.86 o -1 12 1 678.21 672.12 38.82 o 0 12 1 262.67 291.61 25.50 o 1 12 1 401.19 352.51 28.37 o 2 12 1 22.71 23.03 9.55 o 3 12 1 14.58 23.38 9.92 o -1 13 1 206.87 229.71 24.01 o 0 13 1 452.58 497.57 34.84 o 1 13 1 400.36 436.55 33.05 o -2 -12 2 181.39 203.26 22.63 o -1 -12 2 414.99 422.67 32.33 o 0 -12 2 321.16 331.46 28.23 o 1 -12 2 966.66 932.23 48.32 o 2 -12 2 416.70 406.67 31.51 o -3 -11 2 107.83 125.04 18.33 o -2 -11 2 137.13 133.53 17.78 o -1 -11 2 43.69 42.95 10.63 o 0 -11 2 2.05 -6.45 6.99 o 1 -11 2 359.91 360.31 16.12 o 2 -11 2 213.46 197.79 13.18 o 3 -11 2 384.34 433.95 21.12 o -4 -10 2 179.18 181.58 21.62 o -3 -10 2 406.45 396.98 30.22 o -2 -10 2 467.38 448.26 30.99 o -1 -10 2 1790.23 1804.40 64.22 o 0 -10 2 47.62 48.49 5.03 o 1 -10 2 636.39 625.19 35.29 o 2 -10 2 161.15 169.69 18.65 o 3 -10 2 89.11 96.92 9.89 o 4 -10 2 143.32 155.97 22.14 o -5 -9 2 130.76 152.05 18.99 o -4 -9 2 440.88 425.08 30.68 o -3 -9 2 37.78 53.40 11.56 o -2 -9 2 31.41 27.48 8.11 o -1 -9 2 21.68 22.28 2.35 o 0 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