# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_wik _shelx_title ' Wiklundite in R-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2228.51 _exptl_crystal_F_000 8382.00 _reflns_d_resolution_high 0.8399 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 8.2570 _cell_length_b 8.2570 _cell_length_c 126.5900 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 1771576.63 2105033.75 22297.40 o 0 3 0 2916778.00 3053555.75 51095.90 o -2 4 0 836437.63 846974.94 15524.25 o -1 5 0 4804783.50 4555981.50 34007.03 o -3 6 0 442866.34 424603.66 9648.42 o 0 6 0 498624.84 461838.81 5248.76 o -2 7 0 494574.53 460321.31 3905.02 o -4 8 0 1200453.13 1147222.13 13551.34 o -1 8 0 436664.41 450501.09 6062.99 o -3 9 0 404661.75 422731.66 6400.35 o -2 3 1 734159.38 740998.50 7303.13 o -1 4 1 39214.02 47363.16 854.80 o -3 5 1 645965.75 598317.25 6457.38 o -5 6 1 218300.03 204082.75 2109.40 o -2 6 1 3023.58 3468.80 643.85 o -4 7 1 443.09 2185.89 810.49 o -1 7 1 107771.06 106355.75 1677.34 o -6 8 1 26475.24 27090.00 1649.26 o -3 8 1 149031.98 156437.53 3517.30 o -5 9 1 55576.80 59221.93 2434.38 o -2 9 1 119364.13 129442.65 3454.85 o 0 1 2 234292.91 263392.34 2881.32 o -2 2 2 348345.53 375151.97 4137.97 o -1 3 2 1319.12 2029.99 526.15 o -3 4 2 82878.59 89513.81 1126.99 o 0 4 2 797292.31 773897.38 11995.42 o -5 5 2 490558.97 443278.97 4694.91 o -2 5 2 19057.51 22290.41 868.56 o -4 6 2 74581.37 74141.93 1052.67 o -1 6 2 10336.09 10762.53 761.33 o -6 7 2 55805.55 58228.31 1226.46 o -3 7 2 256371.25 230161.27 2206.70 o 0 7 2 1692.45 2333.17 1297.23 o -8 8 2 81156.53 91926.38 4079.56 o -5 8 2 5409.77 9693.70 1000.64 o -2 8 2 1519.57 872.29 1138.95 o -7 9 2 25727.01 34503.04 2310.87 o -4 9 2 32508.04 37405.69 2050.99 o -1 2 3 196.20 -663.68 663.68 o -2 4 3 480.29 5375.66 1113.64 o -4 5 3 583542.13 584687.25 5228.68 o -1 5 3 201260.09 216107.03 4456.43 o -3 6 3 11732.53 13739.46 734.36 o -5 7 3 4544.04 9916.01 911.86 o -2 7 3 10419.50 15097.10 1454.21 o -7 8 3 30812.40 45127.58 1865.15 o -4 8 3 6288.92 33037.21 4164.88 o -1 8 3 2877.48 21847.70 3325.81 o -6 9 3 41074.31 62043.00 2373.07 o -3 9 3 9513.67 29240.24 4939.65 o -1 1 4 183762.92 202704.31 3346.18 o 0 2 4 131133.45 132570.11 2097.43 o -2 3 4 54050.87 63659.01 870.20 o -4 4 4 244257.92 241981.97 3583.14 o -1 4 4 30846.71 32374.87 791.66 o -3 5 4 21717.79 27243.99 999.14 o 0 5 4 174352.59 159588.61 2101.48 o -5 6 4 55292.32 54568.98 1024.11 o -2 6 4 20484.14 21121.95 960.48 o -7 7 4 1024.56 2207.99 1397.08 o -4 7 4 1346.90 1548.88 775.36 o -1 7 4 9562.95 10221.83 923.51 o -6 8 4 7271.71 7575.03 1479.38 o -3 8 4 25138.01 28480.78 1116.82 o 0 8 4 595.39 -2253.67 2253.67 o -5 9 4 23204.54 28215.96 1962.88 o -2 9 4 12943.70 23127.54 1979.36 o -1 3 5 19002.53 22465.74 619.08 o -3 4 5 221879.03 220306.89 3933.97 o -2 5 5 18294.71 19317.15 641.41 o -4 6 5 8217.88 9243.22 694.37 o -1 6 5 4830.31 4939.21 739.59 o -6 7 5 5827.94 6676.34 854.18 o -3 7 5 4363.70 6898.69 808.89 o -5 8 5 4741.94 4290.33 953.63 o -2 8 5 19658.28 22144.54 1344.17 o -7 9 5 12332.74 16125.40 2067.37 o -4 9 5 1079.88 2553.95 1577.74 o -1 2 6 648195.06 713613.88 6246.02 o -3 3 6 472836.47 477491.09 11064.36 o 0 3 6 84709.36 88491.95 1792.91 o -2 4 6 651575.63 639206.38 8276.91 o -4 5 6 68396.39 70046.50 1175.73 o -1 5 6 251765.61 230973.86 2738.78 o -6 6 6 367786.84 333463.88 4047.18 o -3 6 6 114927.62 114692.44 1800.78 o 0 6 6 40019.60 38125.04 1583.74 o -5 7 6 82535.82 85937.80 1616.15 o -2 7 6 164848.95 160399.83 1859.51 o -7 8 6 16234.13 21294.91 1565.31 o -4 8 6 10302.78 13639.96 1051.82 o -1 8 6 34704.95 37834.18 1858.98 o -6 9 6 101017.52 110370.55 2967.47 o -3 9 6 53010.95 57705.58 2480.65 o -2 3 7 343411.41 357077.53 4070.27 o -1 4 7 28179.54 29379.54 685.19 o -3 5 7 139526.09 140718.31 1945.69 o -5 6 7 34946.51 35502.65 882.33 o -2 6 7 5288.66 4557.62 681.96 o -4 7 7 597.40 675.09 774.21 o -1 7 7 77075.99 77701.28 1401.57 o -6 8 7 518.26 616.12 1122.64 o -3 8 7 1357.05 1844.23 902.46 o -5 9 7 342.47 2770.13 1676.24 o -2 9 7 25268.94 33704.56 2152.53 o 0 1 8 16643.36 15928.79 475.18 o -2 2 8 278499.34 298868.59 3513.37 o -1 3 8 647929.94 664040.00 7256.90 o -3 4 8 19873.74 21451.68 898.66 o 0 4 8 154059.55 157504.06 3178.14 o -5 5 8 8156.96 9824.07 933.75 o -2 5 8 65061.67 63849.96 1300.93 o -4 6 8 383745.78 341218.03 3833.79 o -1 6 8 220978.95 203418.73 1999.75 o -6 7 8 13257.54 15364.92 884.94 o -3 7 8 5802.08 4776.36 824.71 o 0 7 8 68014.37 69624.70 2066.54 o -8 8 8 28705.18 36578.08 3344.29 o -5 8 8 7469.79 8269.75 1007.37 o -2 8 8 6025.80 7644.61 1142.96 o -7 9 8 25372.86 27007.55 2665.64 o -4 9 8 25470.04 25074.61 1975.78 o -1 2 9 89055.97 98714.16 1067.39 o -2 4 9 2358.20 5219.29 672.31 o -4 5 9 115966.32 116791.19 1710.60 o -1 5 9 136323.56 130970.97 1500.63 o -3 6 9 3309.68 3288.68 682.72 o -5 7 9 10590.78 12565.31 911.42 o -2 7 9 1169.09 3295.40 1003.26 o -7 8 9 26991.39 32178.96 1698.16 o -4 8 9 5.02 -30.44 909.70 o -1 8 9 15875.15 18246.55 1709.64 o -6 9 9 64567.46 72487.95 2788.30 o -3 9 9 14626.57 18171.58 2541.92 o -1 1 10 80055.22 79397.14 1472.56 o 0 2 10 266740.13 274754.44 3252.50 o -2 3 10 75019.12 71154.87 1357.78 o -4 4 10 6203.29 4842.11 758.18 o -1 4 10 28904.38 30906.86 749.16 o -3 5 10 19130.37 18948.11 629.81 o 0 5 10 11736.05 11746.36 982.10 o -5 6 10 35389.31 34567.87 880.35 o -2 6 10 152694.20 145720.48 2002.46 o -7 7 10 136218.78 137997.73 2675.88 o -4 7 10 41598.21 41686.46 1049.02 o -1 7 10 1946.20 2033.08 838.76 o -6 8 10 11169.75 11287.58 1231.84 o -3 8 10 2538.06 3767.53 937.48 o 0 8 10 10510.15 8606.13 2754.30 o -5 9 10 12227.00 11143.69 2072.48 o -2 9 10 7115.06 8491.90 2559.16 o -1 3 11 214335.28 223186.42 2636.27 o -3 4 11 13044.76 13672.56 614.43 o -2 5 11 15202.03 18097.28 636.02 o -4 6 11 40087.69 43986.45 864.47 o -1 6 11 1382.15 323.61 733.81 o -6 7 11 15682.66 15626.53 882.08 o -3 7 11 8365.31 9197.23 857.70 o -5 8 11 28710.35 30126.22 1158.88 o -2 8 11 16801.35 17229.85 1175.52 o -7 9 11 4401.04 7798.68 1815.06 o -4 9 11 24062.89 25955.91 1966.69 o 0 0 12 7755.20 2053.42 697.74 o -1 2 12 278633.41 300676.59 3910.86 o -3 3 12 338383.88 333982.81 7998.31 o 0 3 12 416392.22 422843.31 5983.35 o -2 4 12 438201.44 430327.47 7180.30 o -4 5 12 3915.20 4578.54 587.41 o -1 5 12 6773.33 6114.39 1036.44 o -6 6 12 67544.39 66916.13 1663.29 o -3 6 12 220682.17 205245.20 3361.30 o 0 6 12 33837.46 35155.10 1469.62 o -5 7 12 130666.26 127323.82 2152.17 o -2 7 12 112309.25 113564.52 2099.40 o -7 8 12 53649.79 65800.92 2134.91 o -4 8 12 6680.62 6039.10 949.94 o -1 8 12 44467.33 49984.50 2128.02 o -6 9 12 4389.13 10345.49 1776.33 o -3 9 12 28699.64 35200.25 2606.16 o -2 3 13 72364.70 75063.30 1179.02 o -1 4 13 9827.32 10365.27 582.76 o -3 5 13 1100.28 459.80 597.59 o -5 6 13 6.96 -81.68 709.88 o -2 6 13 42545.73 44285.59 933.55 o -4 7 13 58036.21 58878.67 1188.64 o -1 7 13 55484.71 59119.57 1230.33 o -6 8 13 54839.77 56456.67 1675.10 o -3 8 13 15584.53 13822.01 1021.29 o -5 9 13 14981.60 18474.56 1796.88 o -2 9 13 10051.04 11463.30 1971.59 o 0 1 14 48642.36 52436.68 1141.25 o -2 2 14 54295.52 59000.07 1858.98 o -1 3 14 155183.72 154380.36 1684.76 o -3 4 14 12896.31 14655.30 763.81 o 0 4 14 109295.01 108856.13 2831.94 o -5 5 14 106637.05 102130.38 1764.19 o -2 5 14 11070.99 10519.83 609.12 o -4 6 14 21901.33 21201.47 760.84 o -1 6 14 124.81 117.71 730.21 o -6 7 14 28121.46 27513.42 973.81 o -3 7 14 81624.73 77555.55 1891.79 o 0 7 14 39362.38 40087.82 1716.43 o -8 8 14 3475.36 1321.69 2343.27 o -5 8 14 160.31 -131.76 937.45 o -2 8 14 17646.42 20704.73 1314.65 o -7 9 14 2822.65 2153.31 1729.97 o -4 9 14 47002.92 48777.70 2225.71 o -1 2 15 141759.89 153131.41 2017.67 o -2 4 15 59953.00 62035.24 926.35 o -4 5 15 111086.57 107263.30 1607.78 o -1 5 15 6567.64 5153.89 622.98 o -3 6 15 43517.38 41655.32 1014.74 o -5 7 15 41512.40 42016.85 1014.53 o -2 7 15 8260.74 9995.72 873.24 o -7 8 15 5964.20 5391.92 1453.85 o -4 8 15 1908.36 2736.89 927.07 o -1 8 15 10726.73 15812.49 1748.66 o -6 9 15 5164.23 8844.38 1954.92 o -3 9 15 3500.59 9327.22 1778.04 o -1 1 16 240731.05 238555.39 2776.13 o 0 2 16 45978.91 42782.45 1215.59 o -2 3 16 15674.96 18316.09 586.41 o -4 4 16 604959.13 576752.69 10485.96 o -1 4 16 23747.33 23530.21 748.64 o -3 5 16 27596.28 26669.62 757.09 o 0 5 16 241026.11 216709.39 3808.40 o -5 6 16 4914.25 6023.56 755.27 o -2 6 16 8464.06 7535.97 741.03 o -7 7 16 2485.97 1431.03 1204.31 o -4 7 16 5005.00 5364.14 801.03 o -1 7 16 911.77 2078.69 838.09 o -6 8 16 1675.50 2918.52 1176.52 o -3 8 16 47748.35 50381.57 1290.89 o 0 8 16 5688.44 5312.86 2330.14 o -5 9 16 47002.97 53845.07 2574.73 o -2 9 16 13057.06 14156.40 1937.82 o -1 3 17 547.02 274.64 509.42 o -3 4 17 151719.42 149237.28 2355.50 o -2 5 17 29058.00 30508.51 729.03 o -4 6 17 5.38 -569.66 658.20 o -1 6 17 2815.95 2438.74 734.49 o -6 7 17 1739.90 2963.71 781.96 o -3 7 17 431.62 679.31 820.21 o -5 8 17 25184.73 26002.89 1255.86 o -2 8 17 21967.18 19562.84 1339.94 o -7 9 17 5144.19 5849.93 1750.45 o -4 9 17 9375.81 10469.31 1685.22 o 0 0 18 40066.26 40324.50 2189.82 o -1 2 18 495506.84 526674.13 4941.90 o -3 3 18 622891.50 621922.56 11511.91 o 0 3 18 4371.45 4993.48 741.05 o -2 4 18 455858.63 445123.59 6548.24 o -4 5 18 3319.72 4606.15 585.28 o -1 5 18 249639.48 232862.73 2512.06 o -6 6 18 415878.94 372866.19 4541.95 o -3 6 18 138716.83 141232.63 1899.19 o 0 6 18 45377.84 43450.32 1620.32 o -5 7 18 27072.95 28637.36 1092.98 o -2 7 18 219154.92 202451.33 2506.98 o -7 8 18 14293.78 17104.36 1586.62 o -4 8 18 6155.69 6824.39 944.69 o -1 8 18 38655.60 44583.36 2909.72 o -6 9 18 66603.40 74083.61 2529.89 o -3 9 18 17417.55 24244.47 1861.02 o -2 3 19 25751.60 27783.41 649.16 o -1 4 19 18753.03 21080.38 788.33 o -3 5 19 206596.09 197658.63 2923.42 o -5 6 19 60321.98 59140.96 1089.45 o -2 6 19 11235.76 10581.17 760.05 o -4 7 19 2528.05 2000.26 813.23 o -1 7 19 72312.62 74138.63 1368.49 o -6 8 19 115.91 -795.53 1353.08 o -3 8 19 26302.33 29095.87 1280.17 o -5 9 19 9935.46 14648.56 1754.80 o -2 9 19 1624.39 3973.59 1737.23 o 0 1 20 736677.38 793357.31 8977.71 o -2 2 20 27572.75 27679.48 977.96 o -1 3 20 199479.45 224015.55 2935.50 o -3 4 20 241115.45 233527.30 4027.44 o 0 4 20 896028.75 854483.94 9877.89 o -5 5 20 117359.46 109863.91 2163.69 o -2 5 20 10318.65 10602.62 641.07 o -4 6 20 13117.67 13818.62 752.45 o -1 6 20 1090.99 917.39 737.70 o -6 7 20 10437.91 10154.16 976.62 o -3 7 20 51712.89 51702.63 1164.58 o 0 7 20 693.50 402.91 1394.86 o -8 8 20 16015.89 19124.10 3190.61 o -5 8 20 12931.36 13644.77 1048.99 o -2 8 20 11544.95 12157.56 1286.12 o -7 9 20 10006.09 12129.01 1832.03 o -4 9 20 16647.08 18454.07 2019.33 o -1 2 21 359785.06 386410.81 4166.10 o -2 4 21 29863.02 32628.93 1036.39 o -4 5 21 3559.92 3559.37 606.26 o -1 5 21 168442.34 163547.78 2468.26 o -3 6 21 18.52 1562.32 707.23 o -5 7 21 9456.01 10535.91 1222.78 o -2 7 21 25945.21 31522.37 995.41 o -7 8 21 433.67 1891.79 1449.61 o -4 8 21 24576.01 28080.12 1123.26 o -1 8 21 39523.16 47375.46 2228.60 o -6 9 21 35102.58 40491.20 2181.37 o -3 9 21 1121.54 3451.38 1598.30 o -1 1 22 206463.08 203223.55 3984.53 o 0 2 22 467692.16 484481.06 5490.96 o -2 3 22 30427.82 50319.73 1033.91 o -4 4 22 16319.48 15273.04 849.29 o -1 4 22 159024.17 150823.80 2525.86 o -3 5 22 10304.20 8935.48 595.67 o 0 5 22 10335.12 8044.90 974.71 o -5 6 22 106199.80 94741.09 1506.09 o -2 6 22 34934.95 36212.62 937.29 o -7 7 22 61014.07 62541.50 2063.64 o -4 7 22 73446.59 67722.07 1319.84 o -1 7 22 36979.41 39035.71 1075.96 o -6 8 22 3371.46 2734.29 2014.90 o -3 8 22 3023.43 4346.42 1024.21 o 0 8 22 40512.68 40193.57 2983.17 o -5 9 22 14849.11 15787.46 1853.56 o -2 9 22 5855.64 7473.97 1817.21 o -1 3 23 698781.63 741689.81 6723.89 o -3 4 23 22332.13 24678.32 672.54 o -2 5 23 1648.66 1130.98 615.48 o -4 6 23 119226.77 110959.20 2127.36 o -1 6 23 33320.70 33401.29 974.36 o -6 7 23 19004.28 28380.29 2673.16 o -3 7 23 27231.29 28963.38 1014.87 o -5 8 23 6991.14 9389.57 1045.30 o -2 8 23 13554.88 15748.30 1448.82 o -7 9 23 3275.03 7106.81 1781.98 o -4 9 23 3168.89 3034.13 1638.54 o 0 0 24 426079.41 407034.28 27854.83 o -1 2 24 853776.44 903677.56 6863.75 o -3 3 24 643595.13 646953.13 9546.39 o 0 3 24 894656.06 902870.56 11360.44 o -2 4 24 378317.63 370974.75 4910.01 o -4 5 24 246646.70 231293.36 3638.05 o -1 5 24 230964.64 219522.06 2825.17 o -6 6 24 67278.97 65456.22 1776.87 o -3 6 24 282990.56 264778.97 3870.28 o 0 6 24 434885.63 411891.19 5021.26 o -5 7 24 256046.81 238688.11 2294.32 o -2 7 24 15263.24 17317.36 905.63 o -7 8 24 56581.29 58140.60 2191.09 o -4 8 24 179006.39 178407.39 2274.99 o -1 8 24 99674.02 108552.14 2899.08 o -6 9 24 17950.89 22887.17 1942.57 o -3 9 24 24655.25 30697.45 2078.60 o -2 3 25 1008772.19 1068480.63 12067.47 o -1 4 25 342882.91 335002.91 3158.67 o -3 5 25 324129.19 303464.59 5044.76 o -5 6 25 41.83 664.53 760.07 o -2 6 25 14708.79 13004.06 828.39 o -4 7 25 23354.72 26041.53 1029.54 o -1 7 25 28920.21 33825.86 1229.05 o -6 8 25 15805.15 23113.01 2207.01 o -3 8 25 95716.02 95669.42 1836.89 o -5 9 25 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