data_2019993 _cell_angle_alpha 104.783 _cell_angle_beta 102.678 _cell_angle_gamma 91.300 _cell_length_a 9.1038 _cell_length_b 13.8186 _cell_length_c 15.2972 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file lg31712sup3.hkl _cod_data_source_block 2 _shelx_title ' mhh63 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.29 _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 0 405.51 448.73 10.34 o 2 0 0 4205.99 4167.08 51.86 o 3 0 0 7915.36 8254.81 146.90 o 4 0 0 12.24 17.32 5.62 o 5 0 0 313.02 354.44 9.81 o 6 0 0 181.19 240.81 14.04 o 7 0 0 1555.85 1380.78 38.04 o 8 0 0 4955.31 4452.90 85.51 o 9 0 0 403.04 433.59 25.78 o 10 0 0 129.74 129.97 21.17 o 11 0 0 1.15 34.83 30.00 o -11 1 0 236.34 238.80 19.41 o -10 1 0 1781.72 1654.17 66.68 o -9 1 0 106.78 128.85 19.04 o -8 1 0 129.24 116.61 12.66 o -7 1 0 33.49 56.60 11.82 o -6 1 0 2014.47 1914.16 44.41 o -5 1 0 548.04 489.89 18.00 o -4 1 0 326.50 380.84 16.97 o -3 1 0 5506.00 5726.08 85.82 o -2 1 0 38.48 54.93 4.83 o -1 1 0 5796.69 5915.25 89.85 o 0 1 0 6.07 7.64 1.13 o 1 1 0 163.91 153.60 4.08 o 2 1 0 33963.78 32726.29 587.60 o 3 1 0 5349.25 5584.76 77.99 o 4 1 0 53.79 104.17 5.85 o 5 1 0 3608.50 3567.14 51.98 o 6 1 0 1106.21 1090.54 31.04 o 7 1 0 2812.40 2613.08 75.88 o 8 1 0 231.16 243.30 16.28 o 9 1 0 10.49 46.33 12.63 o 10 1 0 462.16 402.05 23.06 o -11 2 0 912.22 760.77 33.33 o -10 2 0 645.25 616.34 28.87 o -9 2 0 793.33 720.05 29.71 o -8 2 0 1081.85 1100.72 61.33 o -7 2 0 715.54 623.65 24.37 o -6 2 0 2106.00 1971.71 45.17 o -5 2 0 548.55 592.56 20.15 o -4 2 0 9.46 5.94 5.67 o -3 2 0 4055.67 4078.15 166.49 o -2 2 0 3396.03 3535.54 44.84 o -1 2 0 352.43 393.53 8.28 o 0 2 0 5745.47 5819.44 67.12 o 1 2 0 135.21 153.49 5.09 o 2 2 0 1838.19 2027.43 29.13 o 3 2 0 63.47 63.22 4.25 o 4 2 0 546.76 458.56 11.88 o 5 2 0 439.75 407.59 11.92 o 6 2 0 1574.83 1512.62 37.94 o 7 2 0 1.34 6.03 9.40 o 8 2 0 1252.48 1216.80 42.00 o 9 2 0 1841.88 1667.35 47.83 o 10 2 0 53.18 118.38 24.68 o -11 3 0 34.63 69.54 17.26 o -10 3 0 425.44 404.60 23.70 o -9 3 0 653.31 639.12 27.96 o -8 3 0 305.80 313.82 18.40 o -7 3 0 149.63 126.74 11.98 o -6 3 0 967.35 938.14 28.70 o -5 3 0 1839.50 1759.73 42.73 o -4 3 0 317.72 320.90 13.30 o -3 3 0 0.54 8.15 6.84 o -2 3 0 11194.47 11431.91 120.97 o -1 3 0 28122.61 27922.17 368.38 o 0 3 0 1178.90 1175.66 23.46 o 1 3 0 12993.09 14038.74 144.04 o 2 3 0 18706.10 18316.96 282.44 o 3 3 0 603.78 599.53 13.55 o 4 3 0 282.11 305.77 9.89 o 5 3 0 825.77 909.70 20.06 o 6 3 0 421.64 403.06 15.83 o 7 3 0 471.18 468.60 20.97 o 8 3 0 1135.77 1091.00 35.21 o 9 3 0 291.30 278.87 20.38 o 10 3 0 123.18 174.31 21.22 o -10 4 0 101.23 130.48 15.32 o -9 4 0 33.04 89.47 17.07 o -8 4 0 176.44 185.11 14.81 o -7 4 0 761.78 750.26 27.23 o -6 4 0 993.33 885.15 28.50 o -5 4 0 1430.11 1322.30 33.65 o -4 4 0 1487.38 1441.55 24.42 o -3 4 0 4339.54 4503.33 114.57 o -2 4 0 17850.32 18039.90 179.89 o -1 4 0 3516.46 3571.05 45.54 o 0 4 0 1397.29 1399.45 21.95 o 1 4 0 530.30 710.90 15.10 o 2 4 0 543.81 607.22 13.22 o 3 4 0 56.63 78.65 6.29 o 4 4 0 6940.79 6954.07 84.04 o 5 4 0 5885.42 5447.79 89.54 o 6 4 0 587.69 534.66 16.00 o 7 4 0 1.88 2.18 9.01 o 8 4 0 24.28 66.80 13.54 o 9 4 0 3.87 26.13 28.11 o 10 4 0 33.12 92.45 17.56 o -10 5 0 273.52 283.61 20.06 o -9 5 0 66.79 89.83 15.64 o -8 5 0 738.21 679.01 30.99 o -7 5 0 240.35 205.36 15.21 o -6 5 0 2716.67 2546.11 96.14 o -5 5 0 3084.03 2906.98 57.08 o -4 5 0 1380.81 1455.54 25.49 o -3 5 0 2.18 9.40 8.17 o -2 5 0 146.81 213.88 7.39 o -1 5 0 2911.05 3068.40 41.48 o 0 5 0 913.79 1169.85 20.21 o 1 5 0 345.62 366.56 9.64 o 2 5 0 9384.53 9456.55 105.16 o 3 5 0 6341.91 6282.39 76.68 o 4 5 0 838.91 802.24 18.55 o 5 5 0 637.41 531.81 17.76 o 6 5 0 74.85 94.70 9.29 o 7 5 0 1590.06 1537.83 50.24 o 8 5 0 2.17 29.39 19.70 o 9 5 0 19.51 103.94 47.88 o 10 5 0 910.20 944.64 35.93 o -10 6 0 497.22 475.75 25.93 o -9 6 0 266.41 240.34 23.80 o -8 6 0 7.02 18.56 11.36 o -7 6 0 1147.47 1085.08 34.99 o -6 6 0 750.03 716.63 25.72 o -5 6 0 112.92 117.68 12.29 o -4 6 0 46.24 67.05 5.67 o -3 6 0 1196.47 1307.19 23.94 o -2 6 0 1074.42 1115.38 20.89 o -1 6 0 631.54 617.45 16.03 o 0 6 0 198.60 150.54 6.42 o 1 6 0 2068.44 2173.50 33.30 o 2 6 0 73.77 65.75 5.08 o 3 6 0 557.97 492.25 16.73 o 4 6 0 347.32 384.14 12.52 o 5 6 0 9.78 32.76 6.36 o 6 6 0 1436.43 1347.87 28.90 o 7 6 0 385.11 369.69 18.69 o 8 6 0 117.85 162.47 14.09 o 9 6 0 459.94 512.93 35.49 o -10 7 0 367.73 353.55 23.20 o -9 7 0 565.87 524.81 28.68 o -8 7 0 53.35 100.85 14.06 o -7 7 0 210.64 217.51 15.97 o -6 7 0 920.97 862.00 33.97 o -5 7 0 129.45 140.44 11.34 o -4 7 0 2589.22 2578.62 40.59 o -3 7 0 4416.34 4520.70 60.35 o -2 7 0 350.36 390.69 11.50 o -1 7 0 2375.97 2299.98 51.49 o 0 7 0 4406.89 4249.46 56.04 o 1 7 0 579.53 653.03 15.28 o 2 7 0 235.05 268.45 9.55 o 3 7 0 4793.38 4876.67 64.75 o 4 7 0 1080.09 940.54 21.55 o 5 7 0 27.52 62.49 7.95 o 6 7 0 1062.07 1026.12 38.01 o 7 7 0 386.39 425.15 20.42 o 8 7 0 37.53 115.20 20.39 o 9 7 0 144.30 189.24 22.79 o -10 8 0 257.19 276.49 20.82 o -9 8 0 0.13 49.51 20.09 o -8 8 0 230.37 244.75 18.23 o -7 8 0 2189.92 1969.45 50.72 o -6 8 0 123.80 160.04 13.04 o -5 8 0 32.36 71.59 10.16 o -4 8 0 992.95 976.40 22.05 o -3 8 0 806.98 754.78 18.17 o -2 8 0 458.06 450.36 13.25 o -1 8 0 10.74 10.53 8.92 o 0 8 0 1965.71 1975.62 42.59 o 1 8 0 4951.15 5028.93 107.26 o 2 8 0 1682.08 1602.39 49.09 o 3 8 0 1296.93 1144.18 24.11 o 4 8 0 1061.24 1042.22 23.60 o 5 8 0 225.59 277.99 15.05 o 6 8 0 10.39 31.52 15.78 o 7 8 0 204.24 185.02 19.92 o 8 8 0 227.40 232.12 24.07 o 9 8 0 809.53 771.32 45.61 o -9 9 0 101.72 135.36 15.25 o -8 9 0 1142.80 1067.04 37.69 o -7 9 0 1000.55 963.14 33.56 o -6 9 0 389.49 379.42 19.67 o -5 9 0 402.80 447.14 19.92 o -4 9 0 5.78 7.03 6.03 o -3 9 0 305.43 326.74 12.11 o -2 9 0 16.42 37.09 6.44 o -1 9 0 2316.75 2169.19 36.07 o 0 9 0 3897.75 3795.88 53.93 o 1 9 0 910.31 854.23 19.87 o 2 9 0 50.51 102.09 6.76 o 3 9 0 297.57 288.23 11.38 o 4 9 0 8.63 4.37 7.59 o 5 9 0 34.42 74.66 15.14 o 6 9 0 90.70 118.77 11.46 o 7 9 0 1242.25 1183.47 52.03 o 8 9 0 1059.25 983.63 49.90 o -9 10 0 660.24 680.84 31.21 o -8 10 0 190.00 181.43 16.84 o -7 10 0 3.05 28.42 22.44 o -6 10 0 47.85 96.29 15.22 o -5 10 0 695.19 711.55 26.33 o -4 10 0 200.00 192.24 10.14 o -3 10 0 32.72 27.62 6.76 o -2 10 0 4001.38 3882.23 56.86 o -1 10 0 1338.42 1298.00 26.48 o 0 10 0 89.54 122.42 7.63 o 1 10 0 1386.75 1524.30 29.76 o 2 10 0 850.89 865.40 38.02 o 3 10 0 3.44 -10.50 10.50 o 4 10 0 441.80 411.04 18.97 o 5 10 0 676.83 703.98 26.12 o 6 10 0 70.68 109.22 13.13 o 7 10 0 1095.64 1006.59 48.52 o 8 10 0 331.17 416.47 31.70 o -8 11 0 89.79 147.96 16.13 o -7 11 0 416.31 403.36 27.20 o -6 11 0 7.46 17.57 24.85 o -5 11 0 367.79 348.84 18.66 o -4 11 0 560.67 557.41 17.80 o -3 11 0 424.81 416.22 14.93 o -2 11 0 11.31 35.17 7.28 o -1 11 0 29.91 70.29 9.38 o 0 11 0 238.11 284.36 11.73 o 1 11 0 1624.52 1565.32 38.93 o 2 11 0 589.93 627.43 33.43 o 3 11 0 324.68 351.55 17.89 o 4 11 0 232.24 262.96 15.82 o 5 11 0 684.41 666.42 26.17 o 6 11 0 85.15 136.28 12.85 o -8 12 0 10.33 83.98 18.48 o -7 12 0 120.73 142.59 17.39 o -6 12 0 880.26 836.80 64.47 o -5 12 0 138.98 177.99 21.47 o -4 12 0 17.00 43.44 8.68 o -3 12 0 10.08 42.04 12.87 o -2 12 0 1796.49 1800.17 37.08 o -1 12 0 995.97 962.73 29.28 o 0 12 0 11.92 24.21 10.55 o 1 12 0 889.15 854.55 28.08 o 2 12 0 1749.06 1745.64 46.73 o 3 12 0 0.35 38.44 10.63 o 4 12 0 5.89 20.97 13.94 o 5 12 0 8.42 66.95 18.43 o 6 12 0 773.65 788.88 44.47 o -7 13 0 24.05 70.25 24.01 o -6 13 0 69.62 128.23 28.60 o -5 13 0 8.49 90.30 29.56 o -4 13 0 787.41 803.71 23.18 o -3 13 0 1308.47 1351.32 58.60 o -2 13 0 24.08 55.90 21.88 o -1 13 0 267.76 252.80 14.44 o 0 13 0 41.18 103.21 19.25 o 1 13 0 0.96 27.65 14.52 o 2 13 0 42.30 58.55 17.79 o 3 13 0 769.36 799.48 44.40 o 4 13 0 1180.88 1160.51 55.88 o 5 13 0 553.70 600.48 39.27 o 6 13 0 432.39 444.33 32.41 o -6 14 0 293.05 354.01 33.12 o -3 14 0 31.46 91.13 19.21 o -2 14 0 24.01 62.06 17.12 o -1 14 0 280.65 286.41 24.51 o 0 14 0 179.94 244.11 24.04 o 1 14 0 30.36 86.81 19.48 o 2 14 0 9.56 29.88 16.27 o 3 14 0 683.14 764.71 44.87 o 4 14 0 1.94 48.79 18.70 o 5 14 0 221.77 250.52 25.93 o -3 15 0 268.75 293.84 26.23 o -2 15 0 5.55 25.53 16.17 o -1 15 0 75.20 110.51 17.15 o 0 15 0 810.08 793.17 44.91 o 1 15 0 181.78 167.40 20.66 o 2 15 0 168.84 144.91 19.11 o 3 15 0 245.75 250.96 25.90 o 4 15 0 0.20 48.89 20.66 o -3 16 0 133.93 155.95 21.54 o -2 16 0 207.16 234.79 25.12 o -1 16 0 193.04 266.33 27.04 o 0 16 0 227.43 245.16 24.82 o 1 16 0 33.63 52.57 20.93 o 2 16 0 168.33 175.43 23.26 o -2 -16 1 416.81 446.11 34.91 o -1 -16 1 76.90 117.40 19.25 o 0 -16 1 81.75 99.53 23.80 o 1 -16 1 225.10 280.44 25.93 o 2 -16 1 6.05 74.11 19.55 o 3 -16 1 11.99 44.33 20.33 o -4 -15 1 216.80 197.04 24.41 o -3 -15 1 74.86 159.77 27.01 o -2 -15 1 542.32 488.32 35.38 o -1 -15 1 28.78 58.41 19.18 o 0 -15 1 30.19 47.57 17.25 o 1 -15 1 17.49 48.38 17.52 o 2 -15 1 116.37 135.93 17.79 o 3 -15 1 24.65 26.77 18.87 o -5 -14 1 460.86 524.85 37.14 o -4 -14 1 186.24 236.34 25.09 o -3 -14 1 491.45 448.65 33.32 o -2 -14 1 525.68 489.23 34.13 o -1 -14 1 70.40 116.35 17.52 o 0 -14 1 39.77 96.51 11.95 o 1 -14 1 251.06 272.15 15.98 o 2 -14 1 550.53 507.43 22.37 o 3 -14 1 579.89 570.89 23.38 o 5 -14 1 49.44 133.57 20.26 o 6 -14 1 100.81 198.49 23.36 o -6 -13 1 139.23 179.76 21.71 o -5 -13 1 553.04 667.53 40.48 o -4 -13 1 9.89 7.70 32.19 o -3 -13 1 196.48 197.21 35.42 o -2 -13 1 119.15 151.18 12.53 o -1 -13 1 1463.57 1447.08 40.13 o 0 -13 1 354.91 328.48 49.13 o 1 -13 1 58.88 95.83 9.61 o 2 -13 1 1132.96 1131.09 33.75 o 3 -13 1 8.24 31.41 11.77 o 4 -13 1 270.31 246.54 22.86 o 5 -13 1 636.47 665.40 27.25 o 6 -13 1 480.95 516.69 25.35 o 7 -13 1 127.48 147.78 19.89 o -7 -12 1 42.93 97.73 17.42 o -6 -12 1 92.92 131.07 14.31 o -5 -12 1 78.17 118.05 12.24 o -4 -12 1 38.41 74.98 12.67 o -3 -12 1 152.95 196.50 13.88 o -2 -12 1 49.01 111.66 22.15 o -1 -12 1 650.37 682.51 24.69 o 0 -12 1 434.89 437.98 26.93 o 1 -12 1 83.63 100.42 9.69 o 2 -12 1 330.16 339.09 13.83 o 3 -12 1 2.49 46.84 8.48 o 4 -12 1 199.65 267.07 18.59 o 5 -12 1 329.59 349.52 19.33 o 6 -12 1 19.00 62.11 14.23 o 7 -12 1 38.65 97.64 27.08 o 8 -12 1 12.87 105.88 18.65 o -7 -11 1 666.22 717.24 43.62 o -6 -11 1 730.10 774.21 29.36 o -5 -11 1 169.80 181.17 15.68 o -4 -11 1 3.12 25.15 9.60 o -3 -11 1 28.97 29.05 13.59 o -2 -11 1 1100.29 1155.41 33.85 o -1 -11 1 52.00 71.30 9.31 o 0 -11 1 1912.28 2008.40 45.61 o 1 -11 1 478.16 469.03 15.11 o 2 -11 1 413.32 405.99 19.35 o 3 -11 1 1057.00 982.17 24.88 o 4 -11 1 93.47 84.58 15.75 o 5 -11 1 42.09 101.70 14.54 o 6 -11 1 392.02 336.00 19.77 o 7 -11 1 22.26 64.08 13.71 o 8 -11 1 122.26 174.08 18.51 o -8 -10 1 700.33 608.08 39.47 o -7 -10 1 339.45 346.24 24.23 o -6 -10 1 82.11 93.30 13.54 o -5 -10 1 6.04 11.04 9.61 o -4 -10 1 3.21 13.32 16.48 o -3 -10 1 37.27 38.55 8.99 o -2 -10 1 5.56 7.37 7.68 o -1 -10 1 586.43 519.23 16.44 o 0 -10 1 3174.01 3005.42 46.40 o 1 -10 1 1621.55 1491.40 33.81 o 2 -10 1 95.51 118.22 8.22 o 3 -10 1 526.50 533.80 16.12 o 4 -10 1 51.89 66.61 7.43 o 5 -10 1 5.05 26.09 11.04 o 6 -10 1 129.86 129.94 13.41 o 7 -10 1 769.84 710.25 32.09 o 8 -10 1 916.02 885.87 34.58 o 9 -10 1 303.17 363.99 35.43 o -9 -9 1 329.19 324.70 30.56 o -8 -9 1 40.30 71.48 19.41 o -7 -9 1 14.81 43.45 15.94 o -6 -9 1 68.63 108.13 12.03 o -5 -9 1 15.86 29.38 9.47 o -4 -9 1 28.62 41.53 9.37 o -3 -9 1 1378.20 1484.24 37.26 o -2 -9 1 1563.72 1558.56 29.09 o -1 -9 1 722.29 614.14 15.96 o 0 -9 1 525.69 535.03 14.60 o 1 -9 1 3.93 8.92 4.79 o 2 -9 1 319.51 319.90 11.56 o 3 -9 1 580.59 573.65 16.03 o 4 -9 1 319.79 332.37 12.13 o 5 -9 1 246.41 251.85 15.96 o 6 -9 1 484.95 485.16 22.49 o 7 -9 1 454.65 449.32 22.27 o 8 -9 1 21.28 27.03 13.23 o 9 -9 1 213.68 260.22 19.96 o -9 -8 1 190.21 247.69 26.44 o -8 -8 1 475.59 458.54 33.16 o 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773.66 687.81 33.81 o 8 -7 1 402.39 411.63 22.21 o 9 -7 1 59.76 96.79 32.62 o 10 -7 1 0.62 32.82 16.60 o -10 -6 1 68.93 111.08 25.42 o -9 -6 1 1.89 36.33 16.31 o -8 -6 1 27.19 86.95 24.75 o -7 -6 1 213.29 251.75 42.63 o -6 -6 1 2.10 28.02 7.92 o -5 -6 1 1041.62 1128.39 24.36 o -4 -6 1 2926.15 2844.83 43.49 o -3 -6 1 1984.78 1881.49 31.19 o -2 -6 1 1862.58 1805.51 29.31 o -1 -6 1 15.84 42.87 4.11 o 0 -6 1 251.21 268.28 8.11 o 1 -6 1 1400.21 1570.25 30.53 o 2 -6 1 57.03 53.21 5.68 o 3 -6 1 1516.21 1511.89 37.02 o 4 -6 1 246.67 368.98 14.46 o 5 -6 1 3003.19 2815.30 57.19 o 6 -6 1 1348.76 1283.54 36.08 o 7 -6 1 1868.78 1860.72 54.11 o 8 -6 1 39.35 82.84 17.88 o 9 -6 1 256.58 268.33 19.40 o 10 -6 1 135.91 168.95 21.64 o -10 -5 1 58.72 178.14 29.71 o -9 -5 1 21.13 48.25 12.88 o -8 -5 1 18.02 97.74 44.69 o -7 -5 1 6.60 54.12 10.71 o -6 -5 1 115.92 155.26 18.52 o -5 -5 1 4825.45 4624.91 73.17 o -4 -5 1 1117.03 967.38 40.60 o -3 -5 1 126.55 124.69 6.30 o -2 -5 1 752.52 857.55 39.75 o -1 -5 1 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