# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 627mw77 DNSA23a (dppbO)AuI.H2O' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1022.52 _exptl_crystal_F_000 3008.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.5653 _cell_length_b 14.6860 _cell_length_c 11.7404 _cell_angle_alpha 90.000 _cell_angle_beta 108.673 _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 6 0 0 70793.14 67861.08 1074.03 o 8 0 0 7829.02 8369.91 458.43 o 10 0 0 22407.25 24353.04 776.91 o 12 0 0 146671.67 144554.69 1527.68 o 14 0 0 118426.48 114398.89 1542.62 o 16 0 0 86332.99 83742.09 2813.72 o 18 0 0 82369.91 81935.32 1871.13 o 20 0 0 16965.19 17172.04 926.12 o 22 0 0 2179.93 2196.03 271.79 o 24 0 0 21853.10 22619.59 1128.18 o 26 0 0 9411.62 9365.21 932.02 o 28 0 0 5566.52 5720.36 478.38 o 30 0 0 881.37 288.86 493.85 o 32 0 0 17.38 208.10 534.22 o 34 0 0 3452.69 3755.33 396.03 o 36 0 0 9605.91 8386.09 785.95 o 38 0 0 6708.85 6776.45 618.16 o 5 1 0 43043.79 46011.79 722.94 o 7 1 0 8222.86 7884.27 386.99 o 9 1 0 47657.68 48952.86 674.43 o 11 1 0 21600.12 19435.26 417.38 o 13 1 0 11108.00 11106.23 368.03 o 15 1 0 14868.98 14606.10 423.83 o 17 1 0 17399.03 17075.15 925.05 o 19 1 0 188.30 -169.27 419.30 o 21 1 0 1515.74 1768.91 236.06 o 23 1 0 6856.29 6666.70 523.46 o 25 1 0 17111.37 17552.35 1037.88 o 27 1 0 6908.36 8320.71 580.91 o 29 1 0 434.83 287.30 543.54 o 31 1 0 4892.28 5327.25 439.54 o 33 1 0 813.40 639.83 583.92 o 35 1 0 3.94 -3.11 649.13 o 37 1 0 255.44 -232.94 618.08 o 0 2 0 257593.05 263796.84 2764.86 o 2 2 0 437360.47 456720.56 4388.35 o 4 2 0 311050.78 317950.63 3746.71 o 6 2 0 71675.78 72081.37 994.25 o 8 2 0 78425.52 78740.45 684.55 o 10 2 0 68323.91 65985.09 700.28 o 12 2 0 133338.31 125453.77 1112.89 o 14 2 0 89071.21 83599.15 1520.91 o 16 2 0 108250.41 97179.52 1878.12 o 18 2 0 26952.61 24961.44 1012.01 o 20 2 0 966.04 812.22 234.50 o 22 2 0 974.20 1070.02 234.50 o 24 2 0 13464.59 12206.40 1005.16 o 26 2 0 6753.85 6180.35 562.27 o 28 2 0 7451.88 7464.93 613.53 o 30 2 0 1170.30 1562.32 291.96 o 32 2 0 44.88 -55.91 569.93 o 34 2 0 1313.30 1529.70 343.21 o 36 2 0 3803.71 3325.14 437.97 o 38 2 0 5267.86 5238.66 486.13 o 1 3 0 18977.43 17806.66 365.66 o 3 3 0 495.16 591.70 69.89 o 5 3 0 109744.66 118314.73 986.18 o 7 3 0 93899.94 89788.04 706.13 o 9 3 0 67028.01 68242.74 661.99 o 11 3 0 124462.54 120082.41 1382.17 o 13 3 0 105394.78 102807.70 1021.00 o 15 3 0 58095.79 55954.38 3058.35 o 17 3 0 14317.18 13058.26 759.82 o 19 3 0 68.85 -358.73 358.73 o 21 3 0 8089.36 7998.26 700.57 o 23 3 0 31893.32 31077.90 1364.80 o 25 3 0 36562.23 36191.23 1476.81 o 27 3 0 32625.48 32235.74 1568.27 o 29 3 0 19855.17 21828.12 1340.85 o 31 3 0 13811.34 12926.29 1143.34 o 33 3 0 4680.35 5192.06 509.42 o 35 3 0 1391.53 1865.15 316.81 o 37 3 0 102.66 57.46 683.30 o 0 4 0 2331.19 2663.93 132.23 o 2 4 0 119779.88 124253.84 1115.94 o 4 4 0 57467.75 60160.38 603.27 o 6 4 0 1915.13 1880.43 414.67 o 8 4 0 21513.90 23052.39 395.30 o 10 4 0 84580.40 84413.27 849.49 o 12 4 0 96101.76 93219.66 917.75 o 14 4 0 46438.60 46712.39 691.37 o 16 4 0 18535.79 18502.71 809.67 o 18 4 0 3701.46 3084.57 284.23 o 20 4 0 949.94 1082.44 212.76 o 22 4 0 873.58 403.78 469.00 o 24 4 0 1586.59 1309.20 296.63 o 26 4 0 19310.26 17033.73 1176.19 o 28 4 0 13275.57 11632.37 1115.39 o 30 4 0 7700.44 7604.64 671.00 o 32 4 0 17.46 -383.58 616.52 o 34 4 0 788.61 920.92 644.49 o 36 4 0 701.68 998.56 298.17 o 1 5 0 18245.71 18959.04 623.16 o 3 5 0 2326.50 2711.09 121.01 o 5 5 0 3958.67 3216.26 258.69 o 7 5 0 39242.04 39448.78 663.35 o 9 5 0 183383.23 191301.44 3222.64 o 11 5 0 122868.51 119208.77 1273.89 o 13 5 0 181123.03 172994.23 1748.79 o 15 5 0 84411.73 77003.06 1638.93 o 17 5 0 5027.56 4828.98 385.20 o 19 5 0 107.51 68.33 394.45 o 21 5 0 8502.28 7612.98 716.10 o 23 5 0 40944.70 36284.74 1472.35 o 25 5 0 36555.82 35649.99 1509.38 o 27 5 0 55814.10 52768.43 2024.77 o 29 5 0 33635.99 33258.16 1704.95 o 31 5 0 11009.50 12036.83 1194.52 o 33 5 0 2270.04 2736.44 366.52 o 35 5 0 50.45 -360.29 534.22 o 37 5 0 934.33 568.39 666.23 o 0 6 0 23264.39 23592.17 410.09 o 2 6 0 18309.10 18250.14 301.83 o 4 6 0 52239.39 55661.76 1182.74 o 6 6 0 167.10 637.65 125.04 o 8 6 0 30954.85 29600.88 637.95 o 10 6 0 26043.12 26330.96 464.92 o 12 6 0 4020.92 4431.28 431.79 o 14 6 0 25416.33 25038.27 898.44 o 16 6 0 188.75 -85.41 360.29 o 18 6 0 3942.29 4058.38 363.44 o 20 6 0 411.23 250.03 414.64 o 22 6 0 21613.55 20017.29 1084.62 o 24 6 0 5435.37 5417.48 540.51 o 26 6 0 5809.03 4898.73 422.46 o 28 6 0 4003.17 2798.69 405.36 o 30 6 0 2308.92 2582.70 371.18 o 32 6 0 1866.13 2146.27 364.96 o 34 6 0 1113.89 917.82 684.87 o 36 6 0 257.27 -319.91 628.95 o 1 7 0 53800.20 54121.49 907.18 o 3 7 0 91612.59 94376.96 805.08 o 5 7 0 14024.21 14930.48 319.96 o 7 7 0 4749.80 5012.19 237.93 o 9 7 0 21879.00 21573.51 738.29 o 11 7 0 66923.06 62333.07 1317.06 o 13 7 0 89916.61 86472.31 1663.77 o 15 7 0 55668.39 53463.57 1406.44 o 17 7 0 32218.67 29221.62 1155.00 o 19 7 0 377.68 414.64 290.41 o 21 7 0 1704.73 1821.70 256.25 o 23 7 0 12512.50 11262.61 978.68 o 25 7 0 35617.48 34652.18 1572.98 o 27 7 0 21650.55 21457.27 1298.93 o 29 7 0 15762.64 15897.03 1207.07 o 31 7 0 5888.31 6325.99 552.92 o 33 7 0 53.40 -627.39 627.39 o 35 7 0 282.92 644.48 560.62 o 0 8 0 45353.75 43618.38 963.01 o 2 8 0 36067.64 33558.79 847.56 o 4 8 0 100072.49 100390.73 1580.78 o 6 8 0 58192.26 55438.86 1170.38 o 8 8 0 6149.53 6599.98 465.99 o 10 8 0 2244.80 2520.64 239.17 o 12 8 0 1064.86 1054.49 159.96 o 14 8 0 3464.34 2985.10 246.95 o 16 8 0 880.10 323.02 422.41 o 18 8 0 3064.37 2972.61 264.03 o 20 8 0 4512.75 5002.68 439.54 o 22 8 0 2225.37 1511.11 312.16 o 24 8 0 6812.69 6410.11 557.60 o 26 8 0 559.02 613.42 541.99 o 28 8 0 10.62 332.33 486.07 o 30 8 0 570.83 -62.12 681.76 o 32 8 0 1148.64 248.48 650.70 o 34 8 0 582.18 -132.00 698.84 o 1 9 0 122488.30 120782.31 1840.41 o 3 9 0 99791.67 102015.96 1693.95 o 5 9 0 32840.55 33993.70 946.82 o 7 9 0 104.45 203.44 267.11 o 9 9 0 3032.02 2971.09 284.22 o 11 9 0 25470.24 25830.66 927.85 o 13 9 0 24279.96 24840.52 980.63 o 15 9 0 20146.19 20099.11 978.93 o 17 9 0 16892.50 15821.08 913.56 o 19 9 0 3634.14 3780.25 355.66 o 21 9 0 1822.16 1789.09 285.76 o 23 9 0 9260.68 9043.32 590.25 o 25 9 0 8231.77 7551.90 657.02 o 27 9 0 4276.89 4985.45 424.00 o 29 9 0 1722.76 1306.08 324.58 o 31 9 0 332.40 694.18 632.06 o 33 9 0 71.02 133.55 618.08 o 0 10 0 53586.73 53213.10 1225.83 o 2 10 0 68064.23 66774.21 1392.91 o 4 10 0 22624.17 21220.74 801.90 o 6 10 0 10113.26 9671.73 588.75 o 8 10 0 276.66 318.36 142.87 o 10 10 0 4507.69 4920.41 475.27 o 12 10 0 5089.98 4855.24 394.51 o 14 10 0 28218.98 27346.97 1148.52 o 16 10 0 12535.78 12648.35 876.16 o 18 10 0 10464.00 10371.84 809.30 o 20 10 0 3124.64 3332.89 304.40 o 22 10 0 90.19 388.24 472.10 o 24 10 0 167.75 386.69 242.26 o 26 10 0 875.56 1091.75 282.64 o 28 10 0 1743.74 1669.49 313.71 o 30 10 0 215.83 500.05 559.07 o 1 11 0 70096.59 69676.27 1553.03 o 3 11 0 28112.65 26931.63 974.50 o 5 11 0 23788.77 24481.99 923.09 o 7 11 0 4384.34 4566.25 448.86 o 9 11 0 649.56 349.42 327.68 o 11 11 0 289.27 312.15 347.86 o 13 11 0 7164.31 6938.35 633.72 o 15 11 0 10163.32 10126.32 818.62 o 17 11 0 2503.37 2023.62 282.66 o 19 11 0 1895.09 2149.39 284.20 o 21 11 0 51.43 -133.55 503.16 o 23 11 0 714.70 627.40 274.88 o 25 11 0 330.76 243.82 265.56 o 27 11 0 274.58 167.72 562.17 o 29 11 0 30.78 -181.70 574.59 o 0 12 0 16469.90 16167.25 801.68 o 2 12 0 22178.05 21424.96 912.13 o 4 12 0 3691.97 3317.44 287.32 o 6 12 0 796.17 824.64 186.36 o 8 12 0 792.41 -27.95 386.69 o 10 12 0 17473.98 17506.50 902.67 o 12 12 0 13139.94 14105.45 897.90 o 14 12 0 16663.20 15840.33 950.79 o 16 12 0 24615.13 25281.27 1236.87 o 18 12 0 7562.04 6862.14 563.82 o 20 12 0 5.59 400.66 229.84 o 22 12 0 593.55 753.19 253.13 o 24 12 0 5232.62 4497.85 411.58 o 26 12 0 5610.02 5946.94 498.56 o 28 12 0 1012.24 1000.12 330.79 o 1 13 0 8927.56 8423.57 678.79 o 3 13 0 15278.17 15098.95 863.77 o 5 13 0 2521.56 1972.38 243.83 o 7 13 0 1086.65 1111.94 194.12 o 9 13 0 56.37 -220.52 371.16 o 11 13 0 2392.06 2494.19 271.78 o 13 13 0 538.11 382.03 264.01 o 15 13 0 700.53 726.79 251.58 o 17 13 0 69.96 163.06 444.15 o 19 13 0 3.07 264.00 455.02 o 21 13 0 485.00 582.36 257.79 o 23 13 0 513.52 722.13 524.90 o 25 13 0 15.44 -388.24 591.68 o 0 14 0 11256.87 12518.58 810.86 o 2 14 0 4223.60 4115.74 380.51 o 4 14 0 898.75 855.70 214.31 o 6 14 0 377.54 329.23 301.28 o 8 14 0 6990.18 7464.70 517.22 o 10 14 0 14459.40 14563.71 956.93 o 12 14 0 18197.03 19144.80 1113.92 o 14 14 0 14803.04 16250.71 1057.90 o 16 14 0 5281.51 5153.28 507.87 o 18 14 0 1550.41 1334.03 271.78 o 20 14 0 3.33 481.42 434.83 o 22 14 0 1975.94 1959.91 315.26 o 1 15 0 467.64 408.43 291.96 o 3 15 0 412.47 169.27 402.22 o 5 15 0 164.12 138.21 287.30 o 7 15 0 201.32 439.49 388.24 o 9 15 0 211.77 338.55 326.12 o 11 15 0 123.29 496.95 223.63 o 13 15 0 13.96 -455.02 537.32 o 15 15 0 171.97 309.04 478.31 o 17 15 0 377.16 597.89 455.02 o 19 15 0 4.90 -293.51 465.89 o 0 16 0 1627.39 1928.84 260.91 o 2 16 0 601.78 934.89 209.65 o 4 16 0 787.06 -38.82 517.14 o 6 16 0 69.62 192.57 434.83 o 8 16 0 3913.07 3859.40 340.12 o 10 16 0 4300.00 4292.74 419.33 o 12 16 0 8797.90 9435.87 900.87 o 14 16 0 5047.78 4937.34 461.27 o 1 17 0 3358.94 3836.06 329.25 o 3 17 0 4423.81 4361.08 402.25 o 5 17 0 855.87 1119.70 264.01 o 7 17 0 935.72 1222.20 279.54 o -39 1 1 469.12 489.19 638.27 o -37 1 1 265.83 456.57 635.16 o -35 1 1 2678.22 3180.64 386.71 o -33 1 1 8743.41 9364.64 705.18 o -31 1 1 6609.78 8795.79 882.22 o -29 1 1 5996.31 6944.33 542.06 o -27 1 1 9160.11 10416.74 876.09 o -25 1 1 1678.43 1562.35 279.55 o -23 1 1 21446.35 21010.35 1059.84 o -21 1 1 104505.75 109090.23 2284.92 o -19 1 1 255152.31 259426.48 3609.81 o -17 1 1 297509.03 278851.25 6055.76 o -15 1 1 362008.38 357473.28 7589.72 o -13 1 1 130692.41 127027.42 1325.23 o -11 1 1 51355.93 49789.96 754.81 o -9 1 1 12773.95 12117.95 323.27 o -7 1 1 83968.44 79373.66 1197.84 o -5 1 1 212426.27 219696.44 3302.83 o -3 1 1 355564.66 364928.28 3914.47 o 1 1 1 202057.34 197933.94 2206.17 o 3 1 1 18518.90 18364.47 353.37 o 5 1 1 12706.06 12406.81 359.19 o 7 1 1 12904.22 12697.96 268.26 o 9 1 1 72462.98 66872.32 690.97 o 11 1 1 6479.09 5953.49 230.49 o 13 1 1 14798.50 14139.70 389.90 o 15 1 1 4706.40 5603.18 265.73 o 17 1 1 23020.13 21672.12 927.94 o 19 1 1 88507.51 85347.14 1964.35 o 21 1 1 95341.76 92806.65 2199.48 o 23 1 1 86914.13 89335.11 2263.82 o 25 1 1 30063.10 28001.25 1403.48 o 27 1 1 4632.58 4594.19 410.03 o 29 1 1 1164.79 1306.07 273.33 o 31 1 1 3136.19 3249.02 371.18 o 33 1 1 9802.47 10717.68 745.58 o 35 1 1 7157.93 8287.80 740.87 o 37 1 1 9533.01 11108.84 848.07 o -38 2 1 577.83 417.75 731.45 o -36 2 1 1116.80 886.76 335.45 o -34 2 1 5206.23 5448.39 509.43 o -32 2 1 2719.94 2834.32 366.52 o -30 2 1 5960.05 5639.61 478.38 o -28 2 1 6747.30 7699.36 764.19 o -26 2 1 15008.97 15871.70 1033.15 o -24 2 1 27231.54 27881.46 1300.90 o -22 2 1 984.44 434.84 257.80 o -20 2 1 141.75 99.39 444.15 o -18 2 1 219.98 291.96 268.66 o -16 2 1 432.43 565.06 146.65 o -14 2 1 232.73 459.53 220.39 o -12 2 1 32300.56 30470.68 509.47 o -10 2 1 57671.42 57618.55 650.60 o -8 2 1 195514.67 177522.72 6558.47 o -6 2 1 31928.72 30972.82 750.80 o -4 2 1 20503.03 19013.73 533.91 o -2 2 1 170989.89 170515.31 2093.22 o 0 2 1 3460.47 3612.91 400.84 o 2 2 1 131107.11 137552.53 2008.16 o 4 2 1 27423.21 25934.30 487.36 o 6 2 1 243385.83 235978.59 3701.77 o 8 2 1 164055.98 153171.86 1912.61 o 10 2 1 69212.36 68500.66 735.35 o 12 2 1 175107.95 167245.78 2538.27 o 14 2 1 43808.58 43289.48 1295.55 o 16 2 1 35683.86 33448.40 1122.83 o 18 2 1 15090.84 13693.64 826.62 o 20 2 1 4235.88 3530.36 329.27 o 22 2 1 10456.54 9041.07 862.16 o 24 2 1 2045.37 1841.91 288.87 o 26 2 1 380.07 419.30 326.12 o 28 2 1 417.19 145.98 531.12 o 30 2 1 321.51 -469.00 559.07 o 32 2 1 54.36 -54.35 576.15 o 34 2 1 147.22 166.17 588.57 o 36 2 1 34.04 -364.94 632.05 o -39 3 1 229.66 -437.94 607.21 o -37 3 1 75.14 687.96 277.98 o -35 3 1 1631.40 1708.31 341.66 o -33 3 1 2778.09 3606.19 358.75 o -31 3 1 18373.77 19990.61 1241.35 o -29 3 1 21838.88 23178.17 1253.92 o -27 3 1 2291.25 2562.53 324.59 o -25 3 1 1778.38 1553.03 284.21 o -23 3 1 5315.88 5349.25 479.94 o -21 3 1 38005.14 34438.51 1345.01 o -19 3 1 58790.36 58477.24 1644.99 o -17 3 1 122982.15 114382.37 2206.68 o -15 3 1 100232.02 93349.23 1195.76 o -13 3 1 97231.78 91799.48 2788.75 o -11 3 1 55668.14 56531.05 667.05 o -9 3 1 954.15 976.10 95.36 o -7 3 1 100710.09 98307.34 839.00 o -5 3 1 109458.87 110837.95 822.84 o -3 3 1 113992.14 117238.21 1340.12 o -1 3 1 246189.94 260599.59 2240.82 o 1 3 1 182888.84 191679.61 2651.27 o 3 3 1 701.21 510.87 42.87 o 5 3 1 298.51 374.28 67.72 o 7 3 1 54731.16 55534.28 562.27 o 9 3 1 40547.06 39931.83 522.49 o 11 3 1 81468.99 77871.49 821.98 o 13 3 1 40167.50 38860.81 792.02 o 15 3 1 8905.96 8906.74 415.71 o 17 3 1 2014.14 2062.48 197.24 o 19 3 1 10406.96 9042.91 761.21 o 21 3 1 43121.02 38008.03 1436.85 o 23 3 1 13934.42 11375.30 980.31 o 25 3 1 18055.77 19163.45 1148.19 o 27 3 1 11931.18 11339.99 1006.62 o 29 3 1 399.94 -604.11 604.11 o 31 3 1 444.73 706.60 296.62 o 33 3 1 4465.72 5083.31 434.87 o 35 3 1 7083.06 7500.31 616.61 o 37 3 1 2315.57 562.20 815.34 o -38 4 1 148.53 248.47 560.62 o -36 4 1 1011.46 757.86 644.49 o -34 4 1 1927.89 2848.24 330.79 o -32 4 1 15850.52 17567.17 1263.01 o -30 4 1 16725.31 17414.07 1194.70 o -28 4 1 36245.38 38273.71 1660.09 o -26 4 1 33955.87 35610.91 1510.86 o -24 4 1 6115.76 5399.02 441.12 o -22 4 1 7656.77 7903.31 730.06 o -20 4 1 584.03 594.79 427.07 o -18 4 1 13661.60 11567.51 738.02 o -16 4 1 2010.84 7277.73 594.83 o -14 4 1 14068.35 14320.19 640.07 o -12 4 1 5245.35 5303.86 244.78 o -10 4 1 74804.12 72997.97 737.40 o -8 4 1 46784.39 43053.86 1113.91 o -6 4 1 145977.53 152352.66 1393.20 o -4 4 1 265670.44 258693.80 1970.90 o -2 4 1 18371.92 20320.60 263.62 o 0 4 1 22845.79 22333.24 457.82 o 2 4 1 8091.95 9641.00 276.37 o 4 4 1 116302.00 114271.74 1027.30 o 6 4 1 197481.66 204113.81 2433.59 o 8 4 1 230971.06 219301.73 2772.86 o 10 4 1 318555.28 313549.94 2400.29 o 12 4 1 176447.92 164759.09 3486.07 o 14 4 1 175991.98 171211.48 2445.90 o 16 4 1 52946.77 51572.50 1339.69 o 18 4 1 548.92 -279.54 388.25 o 20 4 1 307.50 251.58 386.69 o 22 4 1 10061.50 9895.21 804.67 o 24 4 1 18133.59 17861.57 1114.02 o 26 4 1 7486.99 6950.80 630.62 o 28 4 1 4924.98 5342.80 490.79 o 30 4 1 39.12 23.29 394.45 o 32 4 1 78.49 -610.31 610.31 o 34 4 1 162.51 478.31 660.01 o 36 4 1 1058.45 1169.40 337.00 o -37 5 1 46.89 -4.66 588.57 o -35 5 1 23.18 -234.50 562.17 o -33 5 1 3013.05 3500.59 377.39 o -31 5 1 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