# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2019428 _shelx_title ' test in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1253.96 _exptl_crystal_F_000 2589.17 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.2801 _cell_length_b 13.8454 _cell_length_c 17.4779 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _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 158637.05 158732.64 3291.67 o 4 0 0 1572420.88 1458699.00 37878.36 o 6 0 0 177957.39 177128.34 4948.72 o 8 0 0 145541.22 148763.69 8387.58 o 1 1 0 355.40 770.37 102.17 o 2 1 0 471.10 644.35 182.75 o 3 1 0 7807.21 7987.80 526.86 o 4 1 0 68130.81 69638.45 1135.01 o 5 1 0 614.65 596.26 321.76 o 6 1 0 17457.61 15784.56 1073.87 o 7 1 0 322.84 316.08 718.15 o 8 1 0 6695.99 5038.68 1195.71 o 0 2 0 43331.21 49014.35 1024.74 o 1 2 0 1495.10 1725.47 139.86 o 2 2 0 1325.40 1703.40 170.09 o 3 2 0 9164.84 9461.38 380.38 o 4 2 0 60953.99 62239.31 1574.19 o 5 2 0 27751.73 27619.67 737.45 o 6 2 0 6110.45 6135.44 631.96 o 7 2 0 9323.32 8096.33 919.64 o 8 2 0 20672.14 21135.62 1488.15 o 1 3 0 1828.81 1865.09 180.25 o 2 3 0 810121.50 785348.13 9982.66 o 3 3 0 62461.69 61679.33 1004.41 o 4 3 0 36205.44 35385.05 779.76 o 5 3 0 17658.32 17983.40 682.27 o 6 3 0 98983.41 96365.98 2180.87 o 7 3 0 16139.59 14631.47 1451.42 o 8 3 0 12504.85 14226.16 1382.88 o 0 4 0 27469.63 28206.74 790.60 o 1 4 0 247549.39 253966.73 3760.77 o 2 4 0 11950.33 11598.80 399.11 o 3 4 0 199712.94 189265.52 3551.18 o 4 4 0 10474.14 11171.68 643.46 o 5 4 0 109624.93 107501.27 1896.33 o 6 4 0 25734.15 26098.51 1470.59 o 7 4 0 174716.03 174564.05 3733.98 o 1 5 0 252055.11 254165.84 3747.04 o 2 5 0 101980.04 101617.46 1436.54 o 3 5 0 3173.65 3446.42 405.54 o 4 5 0 89721.13 85771.55 1810.55 o 5 5 0 60233.78 59019.66 1293.91 o 6 5 0 9986.26 9285.48 703.12 o 7 5 0 11853.35 11687.15 984.77 o 0 6 0 379242.19 376810.88 7097.27 o 1 6 0 32029.88 30438.19 825.90 o 2 6 0 26353.11 27374.36 969.61 o 3 6 0 107156.84 104067.46 1864.88 o 4 6 0 107967.64 106408.11 2299.94 o 5 6 0 9284.58 9406.96 590.46 o 6 6 0 27741.79 26643.38 1107.32 o 7 6 0 11749.79 13119.37 1307.12 o 1 7 0 310844.84 308696.28 4208.62 o 2 7 0 208861.61 209426.39 3105.96 o 3 7 0 135400.34 133830.06 2518.19 o 4 7 0 15003.41 15402.96 644.58 o 5 7 0 267428.84 269997.00 4309.28 o 6 7 0 9292.91 8795.18 739.21 o 7 7 0 8172.23 8109.41 991.70 o 0 8 0 96914.51 97423.27 2274.54 o 1 8 0 56178.26 55723.32 1069.49 o 2 8 0 72351.41 73792.87 1610.37 o 3 8 0 70416.27 66472.56 2978.42 o 4 8 0 4965.69 4445.38 463.62 o 5 8 0 7444.02 7330.66 608.50 o 6 8 0 86684.05 85343.17 2271.60 o 7 8 0 24703.75 23907.93 1334.08 o 1 9 0 206522.38 210779.09 3064.86 o 2 9 0 165923.53 166418.70 2308.86 o 3 9 0 63613.33 63685.00 1443.21 o 4 9 0 12013.72 10971.85 677.93 o 5 9 0 209777.31 200088.03 3208.99 o 6 9 0 7545.93 7757.53 796.60 o 7 9 0 1677.56 1923.05 970.94 o 0 10 0 48834.38 48994.72 2338.86 o 1 10 0 3081.17 3266.79 370.83 o 2 10 0 12165.93 12700.69 542.32 o 3 10 0 25058.62 25305.83 908.40 o 4 10 0 3658.01 3406.90 550.79 o 5 10 0 11181.41 12049.69 841.74 o 6 10 0 8430.26 8198.92 868.60 o 1 11 0 25619.55 25426.82 786.66 o 2 11 0 36146.54 35404.11 1262.05 o 3 11 0 2728.82 3451.36 520.10 o 4 11 0 46717.06 46406.20 1357.93 o 5 11 0 2416.07 2235.78 728.61 o 6 11 0 1774.88 2813.76 963.72 o 0 12 0 65615.65 66317.05 2293.25 o 1 12 0 12142.40 12662.91 652.79 o 2 12 0 11182.52 10715.08 604.99 o 3 12 0 13949.22 14720.95 961.86 o 4 12 0 50606.04 51476.48 1615.88 o 5 12 0 17016.99 18126.80 1381.32 o 6 12 0 49247.05 52342.88 1899.00 o 1 13 0 2570.20 2630.01 512.35 o 2 13 0 202673.00 206325.23 3545.59 o 3 13 0 36626.32 37664.04 1259.30 o 4 13 0 7987.16 9047.83 876.03 o 5 13 0 9571.43 10399.21 1096.22 o 0 14 0 13076.49 11816.37 1202.12 o 1 14 0 32163.24 32181.97 1275.68 o 2 14 0 29.30 101.29 585.73 o 3 14 0 51645.17 51734.34 1546.71 o 4 14 0 20128.68 22143.53 1469.95 o 5 14 0 336.14 558.95 1308.76 o 1 15 0 22134.99 24161.62 1533.19 o 2 15 0 51569.08 51908.94 2109.85 o 3 15 0 1715.38 933.47 1141.93 o 4 15 0 41846.82 41707.27 2234.13 o 0 16 0 383625.88 411450.75 14559.04 o 1 16 0 3605.37 4070.61 1683.48 o 2 16 0 15081.37 16018.30 1550.58 o 3 16 0 10233.36 9318.43 1518.85 o 1 17 0 8565.42 7949.20 2580.61 o 2 17 0 395.16 517.90 1416.97 o 1 0 1 1927.02 2237.39 109.35 o 2 0 1 198922.55 189492.11 3149.64 o 3 0 1 9429.87 9608.13 416.82 o 4 0 1 55627.29 53983.17 880.04 o 5 0 1 44.02 144.88 314.17 o 6 0 1 75381.85 68946.89 1954.59 o 7 0 1 13028.44 13643.89 1050.66 o 8 0 1 72761.85 71489.67 2345.85 o -8 1 1 33020.73 34168.68 1717.93 o -7 1 1 1835.00 1942.71 759.46 o -6 1 1 15485.64 16085.84 815.37 o -5 1 1 6083.11 6331.48 436.39 o -4 1 1 63022.09 59066.32 1877.17 o -3 1 1 17294.58 16641.19 374.44 o -2 1 1 101595.02 103579.07 1437.10 o -1 1 1 5157.00 5351.70 427.69 o 0 1 1 13767.22 14647.88 275.28 o 1 1 1 5129.81 4872.17 163.29 o 2 1 1 99995.11 104213.30 1360.15 o 3 1 1 17310.39 16736.36 645.02 o 4 1 1 62989.58 59724.34 1736.90 o 5 1 1 6141.03 6026.48 432.09 o 6 1 1 14922.15 13121.93 765.66 o 7 1 1 1791.15 2117.86 787.34 o 8 1 1 33170.28 35727.50 1724.04 o -8 2 1 228.87 29.37 1070.74 o -7 2 1 5069.13 4525.75 833.64 o -6 2 1 28820.94 29598.11 1408.75 o -5 2 1 5656.35 5552.63 430.63 o -4 2 1 1745.01 2042.44 228.32 o -3 2 1 2141.63 2901.24 296.91 o -2 2 1 30547.97 29598.28 639.30 o -1 2 1 4793.64 5154.21 248.64 o 0 2 1 5087.81 5376.54 172.86 o 1 2 1 4554.47 5102.33 206.65 o 2 2 1 31203.92 32081.39 640.24 o 3 2 1 2183.36 2565.90 275.74 o 4 2 1 1757.16 2097.85 270.49 o 5 2 1 5828.22 6017.11 462.90 o 6 2 1 29879.36 31010.44 1052.25 o 7 2 1 5111.76 5183.18 916.48 o 8 2 1 285.62 711.05 1094.91 o -8 3 1 4523.43 3372.95 1159.89 o -7 3 1 4911.16 4266.79 844.17 o -6 3 1 26061.21 24029.86 976.27 o -5 3 1 25245.28 24352.08 790.67 o -4 3 1 12862.98 13907.86 447.21 o -3 3 1 17186.01 16070.29 451.22 o -2 3 1 27846.12 26875.41 600.12 o -1 3 1 28053.97 28262.49 441.17 o 0 3 1 15703.24 16962.90 388.78 o 1 3 1 26688.71 27561.65 531.28 o 2 3 1 27996.04 28042.93 603.24 o 3 3 1 17406.38 17036.85 630.23 o 4 3 1 13418.65 13089.09 702.92 o 5 3 1 24162.05 23836.87 772.65 o 6 3 1 26358.86 25437.44 986.18 o 7 3 1 4433.46 4422.08 852.07 o 8 3 1 4635.88 6218.72 1229.01 o -7 4 1 13040.27 12161.05 964.97 o -6 4 1 17566.92 16483.24 810.92 o -5 4 1 39448.78 40342.32 932.74 o -4 4 1 18757.37 18025.02 567.88 o -3 4 1 36276.27 36925.61 807.28 o -2 4 1 56157.91 55592.42 1183.44 o -1 4 1 109397.70 112126.85 1630.21 o 0 4 1 78256.69 80776.22 1217.31 o 1 4 1 111479.32 114383.90 1641.01 o 2 4 1 56191.79 58705.38 2108.49 o 3 4 1 35697.38 33803.70 900.79 o 4 4 1 17476.90 17929.10 615.62 o 5 4 1 39946.67 37158.87 1499.82 o 6 4 1 17254.70 17745.48 825.44 o 7 4 1 12623.87 10843.77 939.43 o -7 5 1 23930.78 22231.26 1464.72 o -6 5 1 8689.72 8960.37 701.00 o -5 5 1 41340.46 39567.41 952.63 o -4 5 1 40949.96 39505.29 945.92 o -3 5 1 46346.93 43925.16 1668.74 o -2 5 1 67668.95 68673.38 1067.50 o -1 5 1 84912.65 85347.65 1332.48 o 0 5 1 91729.02 93171.61 1442.51 o 1 5 1 84379.48 86764.16 1340.92 o 2 5 1 68643.13 70628.46 969.56 o 3 5 1 46780.95 46342.43 1190.53 o 4 5 1 41690.95 41480.22 961.43 o 5 5 1 41411.56 38698.75 1151.02 o 6 5 1 9269.52 9203.64 695.35 o 7 5 1 23798.05 24454.75 1696.99 o -7 6 1 9484.16 9330.54 1000.86 o -6 6 1 15291.94 14162.33 810.50 o -5 6 1 996.31 987.11 403.95 o -4 6 1 28957.59 29591.54 905.64 o -3 6 1 43444.37 43983.91 1169.54 o -2 6 1 37371.11 37218.50 707.42 o -1 6 1 17172.92 16748.89 577.83 o 0 6 1 52356.63 53386.93 956.96 o 1 6 1 17717.91 18147.22 502.17 o 2 6 1 36842.83 37070.73 685.02 o 3 6 1 42140.09 41673.34 934.96 o 4 6 1 28524.62 26693.30 816.05 o 5 6 1 948.33 1012.63 393.55 o 6 6 1 15028.46 14164.90 804.31 o 7 6 1 9280.94 8730.97 943.26 o -7 7 1 27486.75 25774.12 1307.10 o -6 7 1 13703.09 13268.09 794.59 o -5 7 1 26294.16 26350.81 886.87 o -4 7 1 711.57 842.92 338.93 o -3 7 1 92569.32 91667.74 1421.38 o -2 7 1 2072.13 2615.41 262.31 o -1 7 1 78673.75 79459.80 1325.35 o 0 7 1 3784.27 4292.03 307.92 o 1 7 1 77749.00 77765.30 1325.22 o 2 7 1 2255.71 2251.01 262.81 o 3 7 1 92478.86 93509.64 2013.32 o 4 7 1 968.42 997.21 335.43 o 5 7 1 26316.07 24286.20 864.19 o 6 7 1 13804.59 14694.33 943.05 o 7 7 1 27346.10 27044.75 1294.05 o -7 8 1 39145.80 37612.79 1567.97 o -6 8 1 27539.06 27017.88 1061.69 o -5 8 1 22653.82 20910.20 836.47 o -4 8 1 1375.20 1235.89 372.45 o -3 8 1 82918.67 82025.43 1676.00 o -2 8 1 82903.84 85117.30 1779.52 o -1 8 1 81807.62 80561.11 1383.03 o 0 8 1 113.26 475.71 235.52 o 1 8 1 81359.38 81227.63 1395.61 o 2 8 1 82422.10 85949.05 2766.16 o 3 8 1 83583.47 83208.03 1680.08 o 4 8 1 1118.61 1433.12 389.68 o 5 8 1 22616.76 21654.65 856.52 o 6 8 1 26963.71 24465.30 1159.41 o 7 8 1 39223.62 39482.05 1544.37 o -7 9 1 8263.17 10810.24 1144.53 o -6 9 1 12862.36 13640.76 829.11 o -5 9 1 6076.94 5525.31 607.68 o -4 9 1 316.83 363.38 389.56 o -3 9 1 24769.13 25230.21 1617.58 o -2 9 1 48064.77 48880.37 1018.00 o -1 9 1 33192.56 34000.37 818.51 o 0 9 1 7899.56 8634.33 1014.54 o 1 9 1 33460.93 33353.15 811.58 o 2 9 1 48174.99 48909.72 947.07 o 3 9 1 25084.10 25039.36 864.23 o 4 9 1 299.22 363.68 425.55 o 5 9 1 5818.97 6471.57 633.14 o 6 9 1 12995.58 13222.18 1081.09 o 7 9 1 8366.74 9328.69 1077.74 o -6 10 1 2853.14 2422.05 788.26 o -5 10 1 1154.48 1589.68 575.53 o -4 10 1 13393.29 13050.72 770.25 o -3 10 1 8590.38 8709.58 603.01 o -2 10 1 3578.66 3542.42 388.13 o -1 10 1 4068.93 4537.27 401.71 o 0 10 1 24037.18 22389.86 1135.48 o 1 10 1 3971.81 4463.36 465.57 o 2 10 1 3992.51 3845.23 393.77 o 3 10 1 8867.20 8313.35 596.09 o 4 10 1 13944.06 14368.11 786.10 o 5 10 1 1105.81 1652.63 630.29 o 6 10 1 3085.68 3515.17 770.22 o -6 11 1 11819.34 11817.53 1135.31 o -5 11 1 1609.44 1286.47 716.50 o -4 11 1 54328.24 53628.42 1730.76 o -3 11 1 450.81 1050.31 470.06 o -2 11 1 50700.50 50938.00 1127.56 o -1 11 1 420.27 815.61 361.29 o 0 11 1 85408.94 83615.21 1899.45 o 1 11 1 416.77 411.92 345.98 o 2 11 1 50153.35 50102.46 1252.31 o 3 11 1 495.22 924.04 450.19 o 4 11 1 52725.29 53082.46 1474.20 o 5 11 1 1491.74 1386.57 708.76 o 6 11 1 11684.55 10574.62 1102.33 o -6 12 1 37339.97 37260.25 1797.51 o -5 12 1 3363.38 3183.92 817.69 o -4 12 1 10319.05 11107.93 839.84 o -3 12 1 4341.55 4624.05 608.41 o -2 12 1 132969.56 132946.11 2216.33 o -1 12 1 12976.06 14245.98 785.11 o 0 12 1 33671.70 32494.45 1055.12 o 1 12 1 13351.45 13233.06 640.37 o 2 12 1 132454.58 130982.11 3789.08 o 3 12 1 4029.64 3529.38 593.27 o 4 12 1 10793.24 10365.08 823.31 o 5 12 1 3463.99 4042.59 874.87 o 6 12 1 37319.07 38378.36 1680.83 o -5 13 1 15900.85 16062.01 1217.95 o -4 13 1 1895.99 1473.07 748.23 o -3 13 1 10490.48 10284.73 963.04 o -2 13 1 72039.29 74607.64 1722.33 o -1 13 1 19416.29 19198.39 831.85 o 0 13 1 938.63 769.06 436.83 o 1 13 1 19609.06 20173.29 835.56 o 2 13 1 72168.16 73789.21 2666.93 o 3 13 1 10492.05 10543.90 818.03 o 4 13 1 1809.70 1953.49 754.91 o 5 13 1 16214.00 15176.43 1413.37 o -5 14 1 5214.49 5712.74 1316.80 o -4 14 1 8298.34 8017.19 1087.32 o -3 14 1 9217.33 9517.57 1037.16 o -2 14 1 19188.07 20055.38 1078.24 o -1 14 1 5380.68 5954.10 748.48 o 0 14 1 21363.93 21531.16 987.50 o 1 14 1 5057.98 4476.59 764.10 o 2 14 1 18970.86 19621.92 1121.53 o 3 14 1 9597.15 10557.83 1175.45 o 4 14 1 8112.38 7591.52 1177.79 o 5 14 1 4860.90 4598.74 1373.61 o -4 15 1 50553.26 50971.96 2388.77 o -3 15 1 1668.50 603.66 1149.33 o -2 15 1 156.90 306.52 1017.20 o -1 15 1 204.88 577.86 763.96 o 0 15 1 66832.09 63422.44 2430.89 o 1 15 1 128.76 420.53 792.39 o 2 15 1 130.34 402.61 836.27 o 3 15 1 1899.29 1108.91 1024.30 o 4 15 1 50566.86 51600.47 3227.78 o -3 16 1 4516.99 2992.13 1461.26 o -2 16 1 3224.03 3900.09 1302.27 o -1 16 1 5699.81 4471.56 1690.02 o 0 16 1 13700.52 12957.11 1562.34 o 1 16 1 6088.71 7292.64 1690.89 o 2 16 1 3212.64 3580.91 1210.19 o 3 16 1 4149.76 4140.60 1417.02 o -2 17 1 2209.04 2517.14 1601.84 o -1 17 1 3257.82 3229.89 1914.54 o 0 17 1 1518.81 1740.59 1589.86 o 1 17 1 3121.24 2637.23 2362.70 o 2 17 1 1828.80 2012.60 1424.59 o 0 0 2 56.46 154.85 93.25 o 1 0 2 2915.74 3390.38 143.34 o 2 0 2 854.36 1094.65 141.61 o 3 0 2 43966.06 44125.24 715.33 o 4 0 2 338.23 576.21 219.55 o 5 0 2 14176.86 13695.05 598.25 o 6 0 2 1090.39 816.77 528.89 o 7 0 2 27675.33 27153.25 2188.43 o 8 0 2 714.14 631.30 1057.91 o -8 1 2 2269.42 2779.06 1109.67 o -7 1 2 24.53 -504.06 703.92 o -6 1 2 21980.18 21783.95 990.11 o -5 1 2 18501.44 17804.06 621.45 o -4 1 2 4174.83 5267.68 462.86 o -3 1 2 59094.83 59401.21 1529.83 o -2 1 2 22618.89 22899.54 394.87 o -1 1 2 14335.34 14827.89 338.04 o 0 1 2 33.94 281.78 103.53 o 1 1 2 14271.85 15020.66 272.21 o 2 1 2 22719.13 23751.08 608.96 o 3 1 2 59502.71 56624.19 921.81 o 4 1 2 4102.58 4403.93 349.34 o 5 1 2 18354.00 18370.18 724.23 o 6 1 2 22045.61 20552.31 887.74 o 7 1 2 76.93 285.14 722.46 o 8 1 2 2196.84 2294.55 1143.43 o -8 2 2 1139.54 588.97 1132.80 o -7 2 2 9815.65 9365.14 1195.27 o -6 2 2 43966.13 41765.11 1345.31 o -5 2 2 1887.71 2209.49 372.19 o -4 2 2 11133.04 11674.36 363.92 o -3 2 2 19013.48 20489.91 437.03 o -2 2 2 539941.13 549907.06 6709.71 o -1 2 2 6422.42 6258.06 203.93 o 0 2 2 78.68 -154.59 172.57 o 1 2 2 6776.57 7095.52 272.01 o 2 2 2 540537.00 545440.19 5622.97 o 3 2 2 19112.37 19125.06 770.09 o 4 2 2 11074.18 11851.72 930.94 o 5 2 2 2314.91 2508.23 394.59 o 6 2 2 44055.87 38540.84 1176.50 o 7 2 2 9848.35 9102.46 957.97 o 8 2 2 838.00 360.40 1134.91 o -8 3 2 23371.92 22440.52 1522.22 o -7 3 2 5924.51 5997.58 909.00 o -6 3 2 23059.22 22240.99 1177.52 o -5 3 2 6925.01 6038.30 448.72 o -4 3 2 41454.52 40439.29 776.92 o -3 3 2 241.49 318.97 175.45 o -2 3 2 42915.70 42077.04 956.86 o -1 3 2 45.06 535.66 152.16 o 0 3 2 5909.60 6252.35 227.65 o 1 3 2 101.25 286.24 122.52 o 2 3 2 42760.30 43476.08 597.60 o 3 3 2 158.34 271.75 181.97 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2062.45 o -2 5 21 990.31 1449.22 1044.52 o -1 5 21 47648.02 47125.68 1702.61 o 0 5 21 15128.14 14650.55 1184.08 o 1 5 21 46676.04 48343.32 1792.38 o 2 5 21 1000.33 754.94 1157.74 o -1 6 21 32246.48 34899.66 1568.82 o 0 6 21 6000.68 4849.24 1091.83 o 1 6 21 32991.54 34263.88 2385.20 o 0 0 22 12003.86 10245.04 1717.47 o 1 0 22 1000.65 1096.97 1076.72 o 2 0 22 286.95 -103.91 1148.02 o -1 1 22 2883.39 1803.93 1077.83 o 0 1 22 65401.90 62503.77 2133.19 o 1 1 22 2593.23 2458.24 1110.26 o -1 2 22 3053.11 2643.58 1125.17 o 0 2 22 12538.75 12930.84 1298.05 o 1 2 22 3181.37 2462.90 1106.59 o -1 3 22 7090.84 5539.50 1193.19 o 0 3 22 58082.38 58869.35 2480.86 o 1 3 22 7030.70 5665.90 1203.52 o 0 4 22 1203.96 747.19 1156.96 o _[local]_cod_data_source_file 'ku3114Ce5Li2Sn7sup2.hkl' _[local]_cod_data_source_block 'Ce5Li2Sn7'