# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_selivanovaite _shelx_title ' Lv-117-130(3) in C-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 523.90 _exptl_crystal_F_000 1531.92 _reflns_d_resolution_high 0.8413 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.5241 _cell_length_b 13.8148 _cell_length_c 12.2129 _cell_angle_alpha 99.736 _cell_angle_beta 107.449 _cell_angle_gamma 90.148 _shelx_F_squared_multiplier 1.000 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 2 0 0 3618.66 10951.08 2764.14 o 4 0 0 292.22 3717.03 2198.16 o 6 0 0 20866.07 33789.58 3403.74 o 8 0 0 227.96 1468.52 878.27 o 10 0 0 79.36 0.00 1210.35 o -11 1 0 3406.40 5129.43 2023.31 o -9 1 0 751.71 2954.91 1413.41 o -7 1 0 4491.81 4859.83 1340.97 o -5 1 0 568.70 1084.74 486.87 o -3 1 0 749.58 2055.28 1494.90 o 3 1 0 25604.38 29830.88 6916.47 o 5 1 0 1113.40 2172.02 1131.17 o 7 1 0 11973.80 15983.83 2522.11 o 9 1 0 1235.96 433.46 569.42 o 11 1 0 2887.59 2220.02 1109.75 o -10 2 0 5806.21 6086.27 1895.26 o -8 2 0 585.94 1016.42 835.97 o -6 2 0 10915.29 14448.06 2223.37 o -4 2 0 435.07 515.72 222.32 o -2 2 0 1373.68 2543.00 572.42 o 2 2 0 3.52 3391.18 1801.75 o 4 2 0 45.65 443.93 499.62 o 6 2 0 8132.24 8085.10 2209.05 o 8 2 0 6200.14 7937.02 1759.14 o 10 2 0 10.05 0.00 996.30 o -11 3 0 433.50 0.00 433.21 o -9 3 0 951.93 771.62 1041.87 o -7 3 0 1440.76 2051.78 736.45 o -5 3 0 4904.60 6396.12 869.18 o -3 3 0 228.42 36.87 138.92 o -1 3 0 619.52 368.50 431.70 o 1 3 0 849.38 601.76 748.60 o 3 3 0 201.25 370.88 432.01 o 5 3 0 98.33 1057.72 1491.46 o 7 3 0 102.10 0.00 455.15 o 9 3 0 1.03 0.00 718.84 o 11 3 0 71.09 0.00 535.31 o -10 4 0 27200.43 36814.63 4882.60 o -8 4 0 242.29 0.00 495.91 o -6 4 0 3474.83 12835.91 1775.13 o -4 4 0 10584.16 19421.21 2129.21 o -2 4 0 14103.19 21182.11 2267.25 o 0 4 0 5348.16 7300.82 1418.62 o 2 4 0 252613.83 352459.16 8402.72 o 4 4 0 1513.09 4389.85 1744.99 o 6 4 0 5544.59 6871.03 3227.94 o 8 4 0 4805.20 5018.91 1756.96 o 10 4 0 1113.71 1175.07 1348.25 o -11 5 0 1037.06 1675.70 1083.60 o -9 5 0 9298.69 14534.75 2784.83 o -7 5 0 344.36 265.21 304.08 o -5 5 0 27715.90 48266.61 2402.77 o -3 5 0 21492.55 42260.88 3800.16 o -1 5 0 221.08 621.41 237.17 o 1 5 0 9844.69 10553.79 1453.00 o 3 5 0 55396.21 60918.88 4288.93 o 5 5 0 5340.25 4803.86 2246.01 o 7 5 0 5223.41 2593.94 1105.63 o 9 5 0 2784.71 4010.51 2021.57 o 11 5 0 2183.97 2727.36 1876.80 o -10 6 0 16.03 940.31 535.71 o -8 6 0 1708.54 2943.10 1018.20 o -6 6 0 10018.91 13307.15 1511.05 o -4 6 0 52911.34 64771.46 5234.34 o -2 6 0 76.43 450.69 164.92 o 0 6 0 2881.16 2692.98 1010.81 o 2 6 0 20101.38 20736.43 2152.08 o 4 6 0 1035.80 1725.68 1331.14 o 6 6 0 4058.21 3366.04 1548.10 o 8 6 0 2224.04 960.89 698.80 o 10 6 0 381.51 461.37 1119.04 o -11 7 0 8.22 450.42 1152.40 o -9 7 0 127.39 29.86 1149.05 o -7 7 0 344.99 185.72 186.60 o -5 7 0 1496.19 1480.76 776.45 o -3 7 0 2857.54 3333.70 582.78 o -1 7 0 2176.98 2136.57 738.43 o 1 7 0 52.33 103.56 357.23 o 3 7 0 94.63 700.36 430.19 o 5 7 0 268.73 203.69 829.07 o 7 7 0 340.74 566.50 796.13 o 9 7 0 128.18 2339.39 1693.69 o -10 8 0 5007.79 11966.24 4485.57 o -8 8 0 33186.17 44066.63 7679.00 o -6 8 0 89.15 1311.66 1134.32 o -4 8 0 6119.33 20439.79 3077.59 o -2 8 0 3474.24 4951.65 967.89 o 0 8 0 154.69 3315.13 1064.80 o 2 8 0 399.12 295.42 363.99 o 4 8 0 27012.99 19178.35 2704.19 o 6 8 0 401.96 239.98 437.26 o 8 8 0 5226.90 2538.84 1728.00 o 10 8 0 4558.07 8052.04 3146.63 o -9 9 0 100.62 2110.46 1857.86 o -7 9 0 26208.05 39158.09 4997.61 o -5 9 0 240.72 1191.85 1047.08 o -3 9 0 7403.58 11089.20 3963.42 o -1 9 0 1063.29 10812.81 2759.21 o 1 9 0 11567.36 8821.16 1551.53 o 3 9 0 11154.41 8900.41 1324.15 o 5 9 0 1626.91 0.00 1414.51 o 7 9 0 3278.92 3690.10 1801.18 o 9 9 0 5210.86 4886.48 2523.88 o -8 10 0 121.32 3430.24 2481.88 o -6 10 0 17.80 137.11 919.60 o -4 10 0 4073.35 4184.38 1403.61 o -2 10 0 34640.82 40269.50 4072.60 o 0 10 0 3861.36 4811.40 1106.78 o 2 10 0 2704.33 2958.04 958.20 o 4 10 0 1279.63 1250.24 416.13 o 6 10 0 2246.64 0.00 1187.00 o 8 10 0 5772.70 6298.17 2668.44 o -9 11 0 34.61 1265.93 1164.88 o -7 11 0 1069.33 2189.78 723.07 o -5 11 0 14.20 1840.40 742.44 o -3 11 0 146.35 174.50 1049.16 o -1 11 0 11204.79 10358.89 1374.96 o 1 11 0 5852.71 6413.07 1179.64 o 3 11 0 327.37 563.68 479.94 o 5 11 0 20.73 0.00 726.44 o 7 11 0 14.75 624.50 976.35 o -8 12 0 1232.56 2098.40 1304.93 o -6 12 0 14114.94 22614.65 3902.44 o -4 12 0 20.03 652.31 645.82 o -2 12 0 7333.16 8348.50 1038.41 o 0 12 0 3932.82 3195.24 829.87 o 2 12 0 17.49 0.00 549.20 o 4 12 0 660.24 865.12 365.92 o 6 12 0 1580.45 3100.87 1871.17 o -7 13 0 2518.05 4390.00 1846.25 o -5 13 0 16663.13 19922.13 3658.13 o -3 13 0 2952.92 6727.54 2024.19 o -1 13 0 31.93 4439.50 954.44 o 3 13 0 2453.38 1403.89 424.62 o 5 13 0 8661.82 9315.29 2844.10 o -6 14 0 1.64 4603.81 1948.59 o -4 14 0 2674.46 3413.10 1342.53 o -2 14 0 4947.99 6100.07 1384.18 o 0 14 0 4973.32 6061.89 1184.19 o 2 14 0 672.49 1293.24 646.35 o 4 14 0 477.72 1339.06 1078.76 o -5 15 0 1.65 1623.07 1390.89 o -3 15 0 5.55 792.31 958.56 o -1 15 0 1287.30 2242.68 1290.54 o 1 15 0 2544.42 2972.27 684.19 o 3 15 0 892.10 795.11 687.13 o -2 16 0 611.93 788.69 322.83 o 0 16 0 2737.34 2711.03 1132.04 o -2 -16 1 113.94 102.85 493.26 o 0 -16 1 864.27 1418.39 1280.47 o 2 -16 1 374.46 561.90 600.96 o -3 -15 1 49.62 452.98 420.05 o -1 -15 1 1333.15 1289.58 530.39 o 1 -15 1 96.10 106.86 910.63 o 3 -15 1 2091.80 2872.92 1536.72 o 5 -15 1 167.02 1248.70 708.44 o -4 -14 1 1167.53 1972.11 1292.81 o -2 -14 1 210.63 1333.41 615.48 o 0 -14 1 286.83 1172.53 409.55 o 2 -14 1 1395.29 6048.30 1403.55 o 4 -14 1 1608.63 2824.38 910.77 o 6 -14 1 8939.32 9984.51 2764.04 o -5 -13 1 18.18 2049.35 1299.49 o -3 -13 1 6297.20 7864.29 1246.16 o -1 -13 1 21315.52 15871.15 2213.00 o 1 -13 1 7666.87 3925.27 1769.42 o 3 -13 1 163.84 4984.16 1911.86 o 5 -13 1 249.69 11804.36 2653.57 o 7 -13 1 358.48 4137.38 2051.51 o -6 -12 1 5814.15 6505.49 2717.10 o -4 -12 1 592.30 0.00 523.91 o -2 -12 1 6941.95 7535.48 2448.84 o 0 -12 1 532.52 1351.90 607.25 o 2 -12 1 335.22 718.18 1102.01 o 4 -12 1 960.44 4021.62 1535.61 o 6 -12 1 10176.19 14795.02 3234.76 o 8 -12 1 21.74 0.00 927.08 o -7 -11 1 1279.55 1275.62 915.99 o -5 -11 1 1241.74 1380.69 660.03 o -3 -11 1 163.58 813.86 600.31 o -1 -11 1 915.74 3545.75 1744.78 o 1 -11 1 974.93 3737.20 1332.73 o 3 -11 1 1546.75 1462.76 1047.81 o 5 -11 1 1194.91 2102.92 939.13 o 7 -11 1 489.98 984.73 1069.37 o 9 -11 1 27.11 492.02 1832.47 o -8 -10 1 303.61 615.96 482.15 o -6 -10 1 3646.43 2962.82 1981.72 o -4 -10 1 2778.59 1518.36 766.17 o -2 -10 1 3188.34 4515.83 1525.95 o 0 -10 1 1828.60 13059.73 2219.09 o 2 -10 1 5225.71 5633.43 1885.37 o 4 -10 1 288.66 2219.53 1026.96 o 6 -10 1 3683.44 3508.24 1238.26 o 8 -10 1 4844.33 3890.12 1867.43 o -9 -9 1 448.56 135.90 761.95 o -7 -9 1 98.54 4588.45 2517.27 o -5 -9 1 3397.59 3533.60 1852.99 o -3 -9 1 2090.88 5645.76 1179.11 o -1 -9 1 49559.40 46664.35 3191.83 o 1 -9 1 67661.88 81346.13 5627.11 o 3 -9 1 6994.48 13890.95 1631.29 o 5 -9 1 1635.73 2012.17 288.10 o 7 -9 1 915.31 12426.24 3083.95 o 9 -9 1 859.11 2940.41 2534.93 o -10 -8 1 4.44 1321.20 1317.73 o -8 -8 1 215.03 0.00 805.90 o -6 -8 1 7596.98 6402.00 2889.30 o -4 -8 1 23478.75 30912.53 5505.53 o -2 -8 1 10.76 942.95 531.17 o 0 -8 1 96323.54 128875.35 7542.49 o 2 -8 1 2765.34 2031.41 439.87 o 4 -8 1 6099.54 10245.12 2261.65 o 6 -8 1 1522.74 2833.69 1523.19 o 8 -8 1 10285.06 9913.33 1423.41 o 10 -8 1 533.92 4158.72 2732.65 o -9 -7 1 1081.89 1456.76 958.59 o -7 -7 1 635.75 1792.25 1907.40 o -5 -7 1 3788.12 3364.58 1984.64 o -3 -7 1 720.51 856.26 499.60 o -1 -7 1 1160.49 3446.62 929.10 o 1 -7 1 747.79 1110.72 436.56 o 3 -7 1 4.13 127.15 251.11 o 5 -7 1 1332.05 1896.40 587.56 o 7 -7 1 675.71 534.52 256.07 o 9 -7 1 173.17 0.00 753.05 o -10 -6 1 1486.95 2461.08 1403.78 o -8 -6 1 196.30 621.13 1301.37 o -6 -6 1 125.40 140.84 713.94 o -4 -6 1 46375.01 61780.61 7614.15 o -2 -6 1 5994.07 8712.39 2318.49 o 0 -6 1 3142.45 4171.02 769.07 o 2 -6 1 154.51 32.68 183.62 o 4 -6 1 7386.35 7999.57 1160.87 o 6 -6 1 39.87 0.00 107.44 o 8 -6 1 10182.89 13109.43 2045.39 o 10 -6 1 51.76 534.02 863.28 o -11 -5 1 1405.06 1904.02 1498.26 o -9 -5 1 14675.38 14440.27 3134.57 o -7 -5 1 19.94 281.22 1342.44 o -5 -5 1 149.65 9295.22 1718.87 o -3 -5 1 23.28 19152.27 3899.07 o -1 -5 1 1450.99 1190.83 744.33 o 1 -5 1 7258.89 3119.66 943.91 o 3 -5 1 22194.96 24705.27 1849.44 o 5 -5 1 968.38 2522.85 512.40 o 7 -5 1 1415.29 2120.31 800.85 o 9 -5 1 517.89 4024.35 1566.41 o 11 -5 1 913.25 2837.16 1343.31 o -10 -4 1 8530.10 8338.09 2346.94 o -8 -4 1 3604.40 1206.20 1403.99 o -6 -4 1 6651.62 17531.81 4256.13 o -4 -4 1 49090.98 92676.98 4916.99 o -2 -4 1 57522.53 72654.79 6129.49 o 0 -4 1 4041.32 4940.18 837.75 o 2 -4 1 216032.56 302165.78 3792.47 o 4 -4 1 16827.46 19338.37 1650.95 o 6 -4 1 198.25 3350.21 985.18 o 8 -4 1 7235.55 9907.70 2464.17 o 10 -4 1 1206.92 1718.05 1044.71 o -11 -3 1 376.28 302.78 957.95 o -9 -3 1 401.96 33.32 642.12 o -7 -3 1 812.77 273.46 479.06 o -5 -3 1 1171.39 2026.43 1328.27 o -3 -3 1 2879.84 5494.06 866.17 o -1 -3 1 38.47 285.23 555.34 o 1 -3 1 135.59 0.00 116.75 o 3 -3 1 471.67 0.00 485.12 o 5 -3 1 691.47 874.64 416.12 o 7 -3 1 707.09 2458.19 866.70 o 9 -3 1 3384.88 3107.18 1533.48 o 11 -3 1 182.52 0.00 2475.11 o -10 -2 1 741.11 732.67 335.93 o -8 -2 1 13511.90 17995.49 3438.93 o -6 -2 1 382.22 2592.72 1129.02 o -4 -2 1 2788.96 3005.01 1060.06 o -2 -2 1 82263.66 126036.67 7477.72 o 0 -2 1 327.82 0.00 381.39 o 2 -2 1 232.80 293.58 237.53 o 4 -2 1 1907.19 1524.31 503.75 o 6 -2 1 1001.65 1246.63 1064.00 o 8 -2 1 3412.82 12639.96 2895.90 o 10 -2 1 4327.97 5868.67 1982.56 o -11 -1 1 899.59 1228.00 856.95 o -9 -1 1 1151.66 2393.34 1270.60 o -7 -1 1 22450.17 26756.46 4097.42 o -5 -1 1 51.42 644.95 634.05 o -3 -1 1 1570.28 9517.69 5472.48 o 3 -1 1 20125.89 16266.01 1510.17 o 5 -1 1 1492.61 2661.95 875.54 o 7 -1 1 6.75 1280.05 894.60 o 9 -1 1 635.75 1561.73 1271.76 o 11 -1 1 4.23 111.85 517.72 o -12 0 1 3998.74 3410.51 1657.30 o -10 0 1 168.70 272.71 579.34 o -8 0 1 77393.30 135000.53 9335.18 o -6 0 1 3495.93 15101.58 2522.38 o -4 0 1 23130.17 60591.53 4218.92 o 2 0 1 10357.60 15436.14 1349.05 o 4 0 1 14153.36 12655.12 2197.63 o 6 0 1 13520.91 15522.87 2980.72 o 8 0 1 6.32 3766.16 1740.74 o 10 0 1 5212.76 6676.32 2259.74 o -11 1 1 2883.61 1901.50 1404.84 o -9 1 1 3160.01 3682.06 1244.29 o -7 1 1 4977.52 9091.40 3911.70 o -5 1 1 671.49 2157.05 892.16 o -3 1 1 29074.70 33046.10 3065.72 o 1 1 1 290.78 224.08 32.83 o 3 1 1 2134.00 4047.53 940.26 o 5 1 1 1740.98 884.58 631.94 o 7 1 1 3429.56 4341.60 1693.42 o 9 1 1 286.46 273.20 944.09 o 11 1 1 5469.80 7673.40 2361.95 o -12 2 1 14.07 0.00 386.81 o -10 2 1 2059.31 933.35 830.78 o -8 2 1 2.21 861.27 850.19 o -6 2 1 8658.44 9205.03 2125.79 o -4 2 1 135.29 0.00 290.35 o -2 2 1 59410.03 94862.53 7315.61 o 0 2 1 17787.09 17932.42 1702.76 o 2 2 1 7426.48 10997.90 2354.53 o 4 2 1 7090.12 4934.71 1163.67 o 6 2 1 988.88 264.19 569.72 o 8 2 1 938.92 626.97 1130.75 o 10 2 1 141.02 110.79 839.51 o -11 3 1 2188.21 1998.65 862.14 o -9 3 1 2174.58 2230.88 946.75 o -7 3 1 7.52 791.47 691.96 o -5 3 1 2296.04 2749.33 618.59 o -3 3 1 500.85 697.55 450.45 o -1 3 1 53.41 315.49 178.05 o 1 3 1 658.79 1483.69 574.92 o 5 3 1 1886.45 2035.34 800.84 o 7 3 1 1613.19 1351.32 1203.32 o 9 3 1 17.79 267.49 778.11 o 11 3 1 506.71 163.26 668.68 o -10 4 1 1883.51 8077.34 2448.66 o -8 4 1 198.65 724.62 653.22 o -6 4 1 211821.50 384658.38 12260.18 o -4 4 1 24577.65 50632.54 2939.36 o -2 4 1 33342.14 54295.86 2769.70 o 0 4 1 19814.88 15706.59 1312.51 o 2 4 1 32724.15 39016.91 3210.48 o 8 4 1 1913.39 2786.84 1580.93 o 10 4 1 1024.49 1233.83 1497.14 o -11 5 1 579.61 3056.76 1482.95 o -9 5 1 3723.19 6198.32 2307.50 o -7 5 1 390.11 766.44 462.26 o -5 5 1 29450.71 55201.23 2434.28 o -3 5 1 65943.27 75579.93 3625.32 o -1 5 1 2504.73 2806.17 542.48 o 1 5 1 8094.27 6011.85 1026.82 o 3 5 1 40.01 2782.84 1066.47 o 7 5 1 1796.09 1551.10 1092.81 o 9 5 1 3083.14 4524.55 2219.10 o -10 6 1 226.32 1024.82 917.78 o -8 6 1 1128.92 913.67 1608.97 o -6 6 1 12839.23 15101.72 1404.36 o -4 6 1 1932.93 8654.93 3793.94 o -2 6 1 3939.96 5354.32 1165.61 o 0 6 1 8083.41 4547.21 892.53 o 2 6 1 5876.10 5324.34 998.23 o 4 6 1 392.68 0.00 405.86 o 6 6 1 2531.34 1371.18 1107.91 o 8 6 1 257.85 0.00 284.69 o 10 6 1 1260.52 1420.26 1353.57 o -11 7 1 306.25 30.01 588.05 o -9 7 1 91.09 1017.21 1038.73 o -7 7 1 398.06 548.07 217.61 o -5 7 1 2394.66 3790.07 1259.09 o -3 7 1 51.24 663.55 338.90 o -1 7 1 2725.03 2862.43 597.09 o 1 7 1 6252.05 4672.84 929.43 o 3 7 1 863.96 877.13 285.73 o 5 7 1 8.46 994.21 907.49 o 7 7 1 2.38 0.00 1223.61 o 9 7 1 239.93 1157.13 1430.83 o -10 8 1 5960.47 12772.06 4614.40 o -8 8 1 1804.94 13231.89 4342.24 o -6 8 1 3687.57 2730.54 1326.24 o -4 8 1 84540.90 74692.84 7931.54 o -2 8 1 2651.42 2947.74 649.87 o 0 8 1 889.43 1948.61 763.61 o 2 8 1 4557.36 4458.19 916.61 o 4 8 1 11.16 140.64 204.83 o 6 8 1 234.00 928.39 749.45 o 8 8 1 5537.94 4341.50 2312.41 o -9 9 1 2361.34 4318.24 2499.18 o -7 9 1 4892.26 32626.11 6201.96 o -5 9 1 3212.20 3141.99 1377.62 o -3 9 1 13355.46 14623.01 1817.18 o -1 9 1 10417.78 9693.99 1303.52 o 1 9 1 2047.09 2830.16 770.45 o 3 9 1 5615.68 4739.82 839.68 o 5 9 1 166.24 0.00 538.65 o 7 9 1 13470.79 14616.79 4060.65 o 9 9 1 11877.46 16380.06 4573.96 o -8 10 1 3773.39 4676.96 2703.43 o -6 10 1 184.99 473.35 1067.13 o -4 10 1 7414.20 4250.91 1046.89 o -2 10 1 5055.53 6920.82 1147.47 o 0 10 1 4976.77 7645.41 1276.96 o 2 10 1 4181.44 2934.40 683.62 o 4 10 1 233.68 172.84 276.12 o 6 10 1 332.87 42.42 617.90 o 8 10 1 337.06 2001.02 1645.44 o -9 11 1 1066.47 2913.21 2314.50 o -7 11 1 200.54 1749.64 1130.94 o -5 11 1 1317.37 3568.02 1442.57 o -3 11 1 138.34 345.31 667.53 o -1 11 1 1639.11 3177.45 829.84 o 1 11 1 429.44 1409.02 666.49 o 3 11 1 108.43 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