data_1542456 _cell_angle_alpha 90.000 _cell_angle_beta 98.352 _cell_angle_gamma 90.000 _cell_length_a 13.7434 _cell_length_b 12.6277 _cell_length_c 18.7630 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file sj4004Isup2.hkl _cod_data_source_block I _shelx_title ' Au2SDPPF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 680.37 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 4 0 0 60865.40 65377.45 1188.26 o 6 0 0 137796.61 143789.61 3088.69 o 8 0 0 56219.27 55447.77 1163.30 o 10 0 0 2575.91 2898.23 292.37 o 12 0 0 564.62 353.56 191.47 o 14 0 0 13076.77 13304.33 891.84 o 16 0 0 7086.28 7066.17 613.30 o 2 1 0 15985.33 15352.16 232.71 o 3 1 0 14.38 117.78 38.79 o 4 1 0 85651.44 90240.36 1241.43 o 5 1 0 7367.90 7647.03 127.63 o 6 1 0 89074.10 91026.70 1314.28 o 7 1 0 2215.39 2356.96 93.51 o 8 1 0 3401.78 3433.46 148.54 o 9 1 0 973.27 1004.25 114.60 o 10 1 0 25410.82 24652.20 473.90 o 11 1 0 3734.67 3826.59 199.50 o 12 1 0 102937.02 104581.28 1787.11 o 13 1 0 1990.29 2139.83 210.72 o 14 1 0 2257.15 2227.17 216.05 o 15 1 0 628.09 581.68 175.77 o 16 1 0 3805.86 3649.37 289.73 o 0 2 0 462908.50 530901.75 10327.34 o 1 2 0 16861.47 17022.03 192.08 o 2 2 0 1311.04 1354.44 58.20 o 3 2 0 35009.47 37224.80 464.34 o 4 2 0 3614.37 3677.53 68.15 o 5 2 0 29510.41 30404.81 513.30 o 6 2 0 109155.84 115577.62 1687.40 o 7 2 0 37272.62 37985.23 577.88 o 8 2 0 59223.26 60804.60 930.64 o 9 2 0 541.47 825.32 139.00 o 10 2 0 3509.06 3663.54 156.96 o 11 2 0 5302.57 5390.43 228.53 o 12 2 0 1266.40 1326.21 166.39 o 13 2 0 263.78 456.02 192.47 o 14 2 0 12678.86 12425.31 448.21 o 15 2 0 1080.01 1001.09 216.82 o 16 2 0 7987.20 8224.77 362.71 o 1 3 0 2.88 8.03 26.19 o 2 3 0 9423.88 8732.12 157.69 o 3 3 0 2292.22 2204.25 90.91 o 4 3 0 27466.17 27210.71 357.91 o 5 3 0 57708.84 58265.70 1206.36 o 6 3 0 83537.02 83091.09 2085.77 o 7 3 0 6375.33 6588.80 154.97 o 8 3 0 4138.69 4399.36 129.61 o 9 3 0 7283.95 7186.26 185.27 o 10 3 0 10555.27 10368.41 263.78 o 11 3 0 15529.32 15514.77 323.96 o 12 3 0 68711.50 65420.67 1299.64 o 13 3 0 6767.70 6523.79 238.41 o 14 3 0 73.87 246.92 202.30 o 15 3 0 4909.37 4278.23 378.64 o 16 3 0 285.50 584.30 233.65 o 0 4 0 120783.44 129532.99 1857.55 o 1 4 0 128338.57 138876.09 2338.45 o 2 4 0 140.61 227.21 32.56 o 3 4 0 24961.61 25651.40 342.40 o 4 4 0 1774.10 1720.42 61.14 o 5 4 0 36359.25 38379.00 612.00 o 6 4 0 59215.06 59167.45 901.86 o 7 4 0 62366.80 61761.88 1409.05 o 8 4 0 4307.97 4039.47 206.65 o 9 4 0 171.85 242.45 79.26 o 10 4 0 10001.50 10338.92 311.01 o 11 4 0 2882.66 3242.23 223.44 o 12 4 0 101.08 206.27 120.25 o 13 4 0 121.64 191.40 160.18 o 14 4 0 5970.72 6775.70 406.83 o 15 4 0 1380.73 1757.86 217.81 o 16 4 0 5360.67 6419.55 655.36 o 1 5 0 487.07 574.70 48.40 o 2 5 0 23244.67 22528.59 301.21 o 3 5 0 2376.38 2694.80 69.78 o 4 5 0 6171.43 6047.26 99.73 o 5 5 0 48487.45 48002.70 761.27 o 6 5 0 38269.59 38133.48 573.54 o 7 5 0 12312.96 12373.63 172.02 o 8 5 0 28623.44 28585.29 398.99 o 9 5 0 3943.59 3893.80 104.31 o 10 5 0 823.61 838.05 87.64 o 11 5 0 30756.58 29766.63 945.58 o 12 5 0 8065.77 7784.54 501.28 o 13 5 0 11835.67 12167.96 618.55 o 14 5 0 14.64 465.43 412.83 o 15 5 0 2999.42 3446.84 674.96 o 0 6 0 7404.70 7897.79 235.95 o 1 6 0 82536.04 82491.35 928.07 o 2 6 0 325.72 343.18 57.99 o 3 6 0 2649.63 2718.40 111.72 o 4 6 0 59093.13 59399.07 1064.26 o 5 6 0 13919.79 13512.11 188.13 o 6 6 0 21954.07 22196.68 588.91 o 7 6 0 39988.46 38430.61 895.03 o 8 6 0 541.98 842.00 226.47 o 9 6 0 276.24 364.46 206.38 o 10 6 0 17676.80 17892.78 625.09 o 11 6 0 52.66 145.68 270.20 o 12 6 0 113.17 272.84 264.05 o 13 6 0 1056.74 801.64 370.00 o 14 6 0 1873.25 2044.93 429.35 o 15 6 0 317.79 864.35 356.73 o 1 7 0 5321.92 5315.40 119.32 o 2 7 0 26165.86 26545.39 336.79 o 3 7 0 1071.11 1189.28 71.44 o 4 7 0 88.32 191.26 58.87 o 5 7 0 29873.89 29057.01 386.79 o 6 7 0 10962.99 10422.87 351.52 o 7 7 0 12810.77 12113.07 399.66 o 8 7 0 26590.29 25712.97 710.32 o 9 7 0 872.91 1361.29 292.77 o 10 7 0 1214.71 956.36 305.29 o 11 7 0 25385.69 25491.40 783.88 o 12 7 0 1159.24 912.79 412.97 o 13 7 0 11454.69 10701.34 769.14 o 14 7 0 1560.75 2108.51 412.25 o 0 8 0 5866.11 6250.13 347.21 o 1 8 0 44491.70 43994.53 575.63 o 2 8 0 10529.04 10653.84 204.68 o 3 8 0 4048.63 4176.71 122.60 o 4 8 0 54166.50 54983.66 700.08 o 5 8 0 15652.53 15279.17 216.47 o 6 8 0 1566.95 1559.31 97.76 o 7 8 0 11357.23 10711.94 452.41 o 8 8 0 886.04 483.92 215.21 o 9 8 0 117.55 486.01 251.66 o 10 8 0 9656.99 10471.75 696.31 o 11 8 0 2741.27 3140.32 430.86 o 12 8 0 340.46 688.93 374.34 o 13 8 0 2377.90 2902.85 498.76 o 14 8 0 2323.96 3817.75 599.12 o 1 9 0 6466.08 6115.17 164.59 o 2 9 0 17972.28 17975.98 390.98 o 3 9 0 4.75 60.53 85.64 o 4 9 0 57.28 173.72 68.29 o 5 9 0 10765.45 10647.30 190.19 o 6 9 0 412.36 380.47 97.29 o 7 9 0 1687.59 1681.00 347.76 o 8 9 0 24717.34 24921.35 780.46 o 9 9 0 2552.66 3189.70 412.13 o 10 9 0 5516.38 6266.36 1039.21 o 11 9 0 11565.64 11834.31 613.28 o 12 9 0 142.22 1250.52 611.52 o 13 9 0 3899.76 6048.75 1449.55 o 0 10 0 1291.71 1392.11 199.24 o 1 10 0 8147.47 8141.94 203.99 o 2 10 0 11490.72 11429.30 233.01 o 3 10 0 16613.75 16422.32 298.97 o 4 10 0 21826.53 21711.94 353.93 o 5 10 0 1309.39 1505.30 105.24 o 6 10 0 237.91 341.60 154.36 o 7 10 0 3564.86 3535.92 332.99 o 8 10 0 578.68 713.47 315.79 o 9 10 0 16.46 26.00 182.11 o 10 10 0 6886.10 6906.96 727.87 o 11 10 0 7145.92 7658.17 680.71 o 12 10 0 37.82 50.55 188.88 o 1 11 0 7933.65 7883.98 232.07 o 2 11 0 8235.41 8302.09 233.36 o 3 11 0 139.74 145.67 116.41 o 4 11 0 39.18 66.93 111.96 o 5 11 0 5935.79 5816.22 336.96 o 6 11 0 2540.00 2439.38 142.21 o 7 11 0 7.36 270.16 338.88 o 8 11 0 6383.60 7393.77 661.98 o 9 11 0 7662.37 4775.21 3911.39 o 10 11 0 7065.50 8582.34 865.81 o 11 11 0 3050.55 3730.75 747.43 o 0 12 0 322.17 490.99 220.97 o 1 12 0 1578.91 1716.23 154.34 o 2 12 0 10120.94 10472.82 294.51 o 3 12 0 19854.11 19867.36 401.21 o 4 12 0 7552.12 7798.07 220.87 o 5 12 0 90.16 90.49 87.48 o 6 12 0 448.39 383.78 144.72 o 7 12 0 831.67 732.94 486.16 o 8 12 0 53.01 205.88 349.02 o 9 12 0 1861.44 1283.50 702.31 o 10 12 0 3567.56 2915.73 710.81 o 1 13 0 3458.26 3664.90 216.33 o 2 13 0 2378.19 2521.33 172.23 o 3 13 0 4109.21 4520.27 236.22 o 4 13 0 456.16 749.71 157.74 o 5 13 0 2361.87 2341.50 156.83 o 6 13 0 2763.30 3007.50 454.20 o 7 13 0 2819.20 2657.93 586.26 o 8 13 0 1154.04 569.80 353.79 o 0 14 0 202.53 364.99 183.58 o 1 14 0 369.48 694.52 179.45 o 2 14 0 4188.71 4522.52 228.37 o 3 14 0 18780.76 19017.20 442.30 o 4 14 0 1361.78 1425.71 162.12 o 5 14 0 1859.30 2026.35 336.70 o 6 14 0 528.19 269.31 327.23 o 1 15 0 1914.78 1894.00 222.50 o 2 15 0 630.18 1044.43 181.67 o 3 15 0 3609.12 3607.78 226.88 o -15 0 1 3446.24 3845.14 646.89 o -13 0 1 48941.09 50692.71 1438.96 o -11 0 1 5767.24 5681.53 305.19 o -9 0 1 5088.36 5198.73 208.54 o -7 0 1 65096.93 63645.13 1273.42 o -5 0 1 261935.19 299010.16 7046.52 o -3 0 1 3869.76 4015.55 104.31 o 3 0 1 66366.95 72570.85 1328.17 o 5 0 1 14867.81 15024.65 332.47 o 7 0 1 59832.84 60741.86 1243.83 o 9 0 1 15929.57 15519.82 413.69 o 11 0 1 38978.10 38095.27 1013.49 o 13 0 1 201.37 458.86 253.29 o 15 0 1 7.73 281.14 268.80 o -16 1 1 139.63 415.59 234.44 o -15 1 1 96.43 293.81 209.63 o -14 1 1 603.72 774.03 180.05 o -13 1 1 4043.57 3928.87 192.91 o -12 1 1 2921.94 3001.66 190.40 o -11 1 1 47921.59 47821.77 850.44 o -10 1 1 1441.59 1810.38 153.29 o -9 1 1 16234.76 15912.40 305.88 o -8 1 1 4099.25 4190.30 139.14 o -7 1 1 16924.72 16349.94 272.97 o -6 1 1 66.28 133.76 49.61 o -5 1 1 33952.27 34341.82 440.74 o -4 1 1 1129.91 1182.54 60.53 o -3 1 1 22785.80 23818.40 282.85 o -2 1 1 116.07 32.79 38.82 o 2 1 1 677.15 710.08 41.82 o 3 1 1 1443.60 1614.83 63.22 o 4 1 1 1841.42 2149.55 83.92 o 5 1 1 99617.82 103068.57 1459.26 o 6 1 1 7074.31 6905.15 179.07 o 7 1 1 204803.22 211838.00 3499.44 o 8 1 1 1693.89 1788.54 137.55 o 9 1 1 805.72 895.81 118.67 o 10 1 1 3031.08 3070.83 161.24 o 11 1 1 24079.09 23806.07 528.79 o 12 1 1 2906.55 2944.01 202.86 o 13 1 1 77122.30 77344.92 1440.49 o 14 1 1 1724.13 1952.39 300.59 o 15 1 1 2012.59 2293.16 229.94 o 16 1 1 189.19 511.95 198.52 o -16 2 1 3.30 77.20 259.17 o -15 2 1 4237.23 4315.98 309.67 o -14 2 1 38.60 112.87 152.88 o -13 2 1 36595.78 36699.14 831.62 o -12 2 1 13018.19 13073.74 367.01 o -11 2 1 5087.80 5186.22 201.77 o -10 2 1 796.06 960.38 101.05 o -9 2 1 37.19 242.37 113.34 o -8 2 1 8320.70 8384.34 171.41 o -7 2 1 51554.36 51171.38 741.73 o -6 2 1 16802.40 16434.13 386.57 o -5 2 1 181299.69 205578.94 4157.81 o -4 2 1 51441.84 58086.95 1819.53 o -3 2 1 4926.21 5149.96 152.90 o -2 2 1 73965.41 81699.52 1259.98 o -1 2 1 48863.55 56660.00 863.00 o 0 2 1 3830.72 3610.00 50.75 o 1 2 1 193025.28 217280.78 5223.38 o 2 2 1 97383.45 111240.88 2419.71 o 3 2 1 85090.65 95127.64 1660.00 o 4 2 1 4994.76 5207.37 100.13 o 5 2 1 9181.04 9156.90 175.44 o 6 2 1 12939.21 12704.22 286.03 o 7 2 1 62462.58 62710.14 907.69 o 8 2 1 1051.96 1128.46 132.55 o 9 2 1 5953.36 5915.27 180.64 o 10 2 1 791.69 1001.48 155.89 o 11 2 1 31422.05 31682.88 602.16 o 12 2 1 1258.22 1252.76 190.57 o 13 2 1 266.19 459.63 155.99 o 14 2 1 1751.66 1540.65 274.00 o 15 2 1 234.30 373.42 155.07 o 16 2 1 1329.49 1361.15 193.69 o -16 3 1 1465.63 1384.20 294.50 o -15 3 1 42.55 133.97 352.87 o -14 3 1 5345.94 5120.95 345.18 o -13 3 1 1344.50 1391.48 181.41 o -12 3 1 2377.15 2674.66 226.32 o -11 3 1 49996.02 48558.71 792.44 o -10 3 1 24620.75 25216.50 425.18 o -9 3 1 11703.88 11420.92 247.44 o -8 3 1 8482.71 8008.47 281.50 o -7 3 1 27252.16 27729.61 444.81 o -6 3 1 11918.06 13070.27 195.96 o -5 3 1 37351.43 37435.71 695.32 o -4 3 1 4513.61 4905.70 186.36 o -3 3 1 18423.63 17604.73 315.86 o -2 3 1 8889.21 8806.05 147.97 o -1 3 1 186302.89 214491.58 2473.92 o 0 3 1 79576.80 89837.98 899.79 o 1 3 1 18103.45 18392.41 222.53 o 2 3 1 30382.69 31159.12 374.59 o 3 3 1 1276.69 1152.76 59.87 o 4 3 1 31558.47 31882.47 409.66 o 5 3 1 63057.68 61705.42 858.00 o 6 3 1 84995.86 83266.74 2627.09 o 7 3 1 84293.28 85127.10 1277.49 o 8 3 1 21708.69 21691.82 440.66 o 9 3 1 365.65 439.10 86.45 o 10 3 1 15524.84 15409.22 322.28 o 11 3 1 1633.51 1754.02 153.50 o 12 3 1 9230.25 8919.55 255.18 o 13 3 1 42034.07 41017.50 767.90 o 14 3 1 17296.37 16210.96 402.89 o 15 3 1 220.92 358.36 217.31 o 16 3 1 12.99 208.84 168.71 o -16 4 1 92.46 70.22 411.26 o -15 4 1 5793.57 5619.17 660.97 o -14 4 1 463.71 657.27 226.42 o -13 4 1 12113.91 13337.70 591.12 o -12 4 1 27945.25 30233.90 2153.66 o -11 4 1 5124.84 5547.75 282.54 o -10 4 1 3953.07 4062.25 175.74 o -9 4 1 13156.92 12731.85 316.97 o -8 4 1 29074.23 25582.17 1876.51 o -7 4 1 30580.35 28723.14 481.36 o -6 4 1 58261.54 54306.82 2718.23 o -5 4 1 63978.98 64856.03 1217.64 o -4 4 1 43183.96 43438.29 1162.41 o -3 4 1 843.37 929.25 32.59 o -2 4 1 44340.86 45602.27 488.01 o -1 4 1 2825.43 2856.46 60.22 o 0 4 1 44175.52 45248.59 588.92 o 1 4 1 114487.63 119222.76 1395.15 o 2 4 1 68397.44 68218.56 1249.28 o 3 4 1 300.66 279.61 49.71 o 4 4 1 750.46 828.28 48.45 o 5 4 1 11998.67 11174.94 174.15 o 6 4 1 13290.75 13626.05 222.98 o 7 4 1 22380.21 21366.07 468.76 o 8 4 1 3085.92 2949.34 188.41 o 9 4 1 1048.58 1049.85 107.87 o 10 4 1 871.69 912.84 136.52 o 11 4 1 13125.37 13421.64 289.53 o 12 4 1 4763.68 4989.44 224.68 o 13 4 1 689.75 799.16 142.74 o 14 4 1 1283.28 1789.72 179.89 o 15 4 1 2062.11 2051.67 325.71 o -15 5 1 148.03 -39.79 439.54 o -14 5 1 4566.31 4077.26 463.72 o -13 5 1 286.38 332.14 80.43 o -12 5 1 5006.81 4933.31 493.27 o -11 5 1 27362.48 26649.06 862.60 o -10 5 1 19254.30 18261.39 432.29 o -9 5 1 2733.10 3070.49 323.23 o -8 5 1 1800.84 1725.50 229.33 o -7 5 1 28191.88 28125.42 835.85 o -6 5 1 1667.68 1726.46 165.17 o -5 5 1 55002.30 55677.46 1035.11 o -4 5 1 7385.88 7571.66 154.69 o -3 5 1 14361.09 14645.20 284.83 o -2 5 1 7628.86 7350.59 135.35 o -1 5 1 23001.79 23296.16 252.31 o 0 5 1 53153.63 53833.07 556.93 o 1 5 1 1755.69 1753.19 56.54 o 2 5 1 7181.32 7197.34 122.11 o 3 5 1 49286.34 48191.98 947.01 o 4 5 1 21822.20 20679.08 318.13 o 5 5 1 22778.50 23463.17 378.27 o 6 5 1 90252.19 90164.27 1294.80 o 7 5 1 11029.95 11033.50 194.30 o 8 5 1 31124.97 30553.16 493.06 o 9 5 1 2605.44 2639.74 118.13 o 10 5 1 8080.44 7778.44 412.31 o 11 5 1 74.38 377.94 112.19 o 12 5 1 23768.87 23331.46 528.88 o 13 5 1 16544.57 17154.01 499.22 o 14 5 1 15694.81 12064.01 1819.76 o 15 5 1 32.05 185.74 426.01 o -15 6 1 5343.41 5393.66 611.80 o -14 6 1 906.56 980.31 679.22 o -13 6 1 1471.53 2022.82 438.52 o -12 6 1 18760.27 18281.69 914.83 o -11 6 1 358.78 846.61 337.60 o -10 6 1 1049.00 1125.56 279.39 o -9 6 1 21226.02 20274.03 568.21 o -8 6 1 18572.49 18049.94 529.25 o -7 6 1 6373.06 5808.69 276.72 o -6 6 1 51733.93 50517.77 1023.25 o -5 6 1 408.38 289.97 117.50 o -4 6 1 39919.22 40272.10 463.59 o -3 6 1 8825.97 8589.53 145.24 o -2 6 1 21626.49 22319.06 373.98 o -1 6 1 25990.94 26660.40 338.04 o 0 6 1 31828.59 31118.23 380.60 o 1 6 1 41670.49 41338.49 455.73 o 2 6 1 85954.85 87997.67 1331.77 o 3 6 1 1446.76 1366.97 81.64 o 4 6 1 788.72 857.51 81.89 o 5 6 1 26359.59 26535.17 782.37 o 6 6 1 4245.89 4182.95 133.22 o 7 6 1 28446.01 27284.52 505.43 o 8 6 1 9345.56 9642.84 169.86 o 9 6 1 2538.73 2594.77 231.51 o 10 6 1 6445.22 6264.59 147.05 o 11 6 1 5931.66 5860.68 154.86 o 12 6 1 3576.49 2835.91 185.21 o 13 6 1 76.88 123.22 244.77 o 14 6 1 1161.73 1638.31 423.08 o 15 6 1 6443.95 5302.93 1446.88 o -14 7 1 1002.56 1275.92 527.51 o -13 7 1 3637.21 7534.47 2138.16 o -12 7 1 11275.46 11033.31 586.69 o -11 7 1 7272.64 7892.66 498.77 o -10 7 1 18295.66 17777.00 604.33 o -9 7 1 386.20 734.01 323.00 o -8 7 1 549.12 678.03 271.58 o -7 7 1 11119.71 11182.14 422.98 o -6 7 1 898.27 836.23 207.21 o -5 7 1 22381.91 21893.23 260.21 o -4 7 1 15572.81 15516.40 207.04 o -3 7 1 13560.21 13408.94 193.97 o -2 7 1 23109.86 23348.02 335.64 o -1 7 1 1726.93 1626.13 84.77 o 0 7 1 28983.93 29119.17 481.49 o 1 7 1 21.60 123.41 55.13 o 2 7 1 30.42 75.91 74.99 o 3 7 1 79901.49 80331.76 988.81 o 4 7 1 13585.22 13548.66 207.82 o 5 7 1 3332.60 3371.48 91.49 o 6 7 1 34327.70 35271.11 580.13 o 7 7 1 1415.15 1332.97 91.08 o 8 7 1 15206.26 14782.73 963.18 o 9 7 1 16152.05 16130.44 536.96 o 10 7 1 113.71 756.92 370.73 o 11 7 1 4443.26 4310.79 392.20 o 12 7 1 18487.38 18191.19 696.99 o 13 7 1 2038.87 2220.86 468.01 o 14 7 1 6730.24 6924.46 547.44 o -14 8 1 1400.41 1968.89 985.24 o -13 8 1 46.55 -110.32 638.31 o -12 8 1 8193.58 8563.09 735.37 o -11 8 1 244.39 963.50 781.20 o -10 8 1 45.40 -26.30 241.58 o -9 8 1 32880.79 32638.27 931.40 o -8 8 1 545.24 376.92 156.20 o -7 8 1 111.33 109.62 146.82 o -6 8 1 28181.97 27961.13 710.39 o -5 8 1 1085.68 1081.47 89.15 o -4 8 1 16837.65 16692.89 253.19 o -3 8 1 18000.48 17898.90 278.28 o -2 8 1 28.31 9.84 76.32 o -1 8 1 20953.59 20519.90 311.47 o 0 8 1 29994.70 29188.04 401.30 o 1 8 1 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