# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [PtI2(dpa)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 443.07 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8102 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 8.2354 _cell_length_b 9.7940 _cell_length_c 16.4702 _cell_angle_alpha 90.000 _cell_angle_beta 102.148 _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 4012.76 3108.67 147.03 o 4 0 0 36.84 145.67 60.79 o 6 0 0 24734.55 26767.99 789.36 o 8 0 0 1294.19 1108.28 201.42 o 1 1 0 46214.08 48790.20 293.60 o 2 1 0 1194.22 969.77 59.39 o 3 1 0 5882.53 5153.55 131.50 o 4 1 0 33612.31 34502.06 427.29 o 5 1 0 397.92 392.17 59.73 o 6 1 0 11413.50 11694.57 254.25 o 7 1 0 3306.84 2869.41 138.55 o 8 1 0 1085.98 1348.94 118.23 o 9 1 0 795.06 768.69 153.82 o 0 2 0 1665.36 2261.73 87.17 o 1 2 0 33.17 324.65 47.30 o 2 2 0 58678.59 59748.48 399.39 o 3 2 0 46646.72 49964.76 443.75 o 4 2 0 15656.53 14982.05 249.54 o 5 2 0 38086.85 39305.36 461.08 o 6 2 0 181.57 271.26 50.02 o 7 2 0 1184.06 1301.90 98.46 o 8 2 0 3439.50 3510.32 201.70 o 9 2 0 7554.38 8240.26 330.85 o 1 3 0 68593.55 68801.35 459.38 o 2 3 0 1466.63 1384.71 55.16 o 3 3 0 250.27 131.83 28.01 o 4 3 0 11455.38 11220.19 220.52 o 5 3 0 9277.06 8702.80 231.37 o 6 3 0 934.64 1048.14 90.41 o 7 3 0 2169.27 2340.29 155.50 o 8 3 0 203.95 285.30 77.18 o 9 3 0 6457.88 6296.25 368.55 o 0 4 0 82841.25 88799.38 943.50 o 1 4 0 38914.75 39876.89 402.86 o 2 4 0 19316.58 20486.25 341.18 o 3 4 0 1039.30 1446.74 66.54 o 4 4 0 17024.88 15863.89 279.90 o 5 4 0 34896.58 34844.69 459.55 o 6 4 0 141.72 128.96 54.57 o 7 4 0 1221.75 1333.64 152.46 o 8 4 0 3731.61 3379.64 262.51 o 9 4 0 739.17 468.37 132.10 o 1 5 0 304.93 421.66 87.41 o 2 5 0 4582.06 5145.81 132.87 o 3 5 0 819.79 658.72 52.91 o 4 5 0 29276.69 28642.05 409.31 o 5 5 0 174.78 337.25 60.52 o 6 5 0 13843.68 13205.92 369.83 o 7 5 0 361.62 481.70 128.95 o 8 5 0 2797.01 2851.89 250.37 o 9 5 0 37.35 23.69 142.86 o 0 6 0 72721.08 76612.41 1145.87 o 1 6 0 5428.30 5296.41 166.96 o 2 6 0 9787.93 9774.67 227.94 o 3 6 0 2918.40 2539.90 110.73 o 4 6 0 510.03 485.32 53.53 o 5 6 0 24281.22 23897.10 494.30 o 6 6 0 5441.09 5426.42 354.08 o 7 6 0 358.28 538.72 137.76 o 8 6 0 3097.40 2526.95 349.03 o 1 7 0 34910.86 35572.66 489.69 o 2 7 0 4839.47 4772.41 210.96 o 3 7 0 135.33 152.82 47.62 o 4 7 0 2346.45 2376.89 130.92 o 5 7 0 6808.78 6443.02 351.28 o 6 7 0 87.11 132.77 88.67 o 7 7 0 1495.54 1505.84 457.80 o 8 7 0 5.90 25.06 66.62 o 0 8 0 96.93 1127.79 681.75 o 1 8 0 81.00 235.03 60.95 o 2 8 0 1003.76 968.76 103.93 o 3 8 0 20782.11 21206.92 479.49 o 4 8 0 3778.36 3636.32 263.97 o 5 8 0 7231.16 7081.65 389.48 o 6 8 0 465.61 648.68 159.95 o 7 8 0 1101.29 1129.37 234.44 o 1 9 0 9317.57 9302.47 287.10 o 2 9 0 733.16 752.41 113.76 o 3 9 0 52.00 33.76 49.84 o 4 9 0 7546.90 8556.02 426.23 o 5 9 0 382.63 277.45 95.47 o 6 9 0 2391.70 2333.96 317.57 o 0 10 0 37857.20 41590.00 2097.21 o 1 10 0 2458.86 2637.55 185.11 o 2 10 0 254.00 210.69 70.59 o 3 10 0 281.37 284.84 102.50 o 4 10 0 223.86 278.15 100.09 o 5 10 0 65.77 -40.71 67.20 o 1 11 0 2504.32 3124.60 215.17 o 2 11 0 4120.25 4133.78 752.45 o 3 11 0 390.40 532.68 132.56 o 4 11 0 6184.64 5453.43 531.22 o 0 12 0 228.64 -100.61 100.61 o 1 12 0 140.50 150.24 90.86 o -9 0 1 8566.36 8933.08 577.06 o -7 0 1 10692.47 11363.89 564.05 o -5 0 1 71920.63 75570.55 1361.17 o -3 0 1 549.94 625.23 94.59 o -1 0 1 103166.38 110604.43 1302.13 o 1 0 1 2772.07 3211.92 160.44 o 3 0 1 1455.40 808.00 88.96 o 5 0 1 129200.73 132998.16 1358.86 o 7 0 1 1808.25 1724.25 153.29 o 9 0 1 74.33 183.16 112.65 o -9 1 1 1511.40 1605.39 202.79 o -8 1 1 5536.92 5658.05 213.81 o -7 1 1 2185.55 2167.38 143.95 o -6 1 1 3758.93 3557.34 164.93 o -5 1 1 25815.96 28546.02 1321.52 o -4 1 1 12835.51 13280.17 284.53 o -3 1 1 19553.50 18933.77 308.13 o -1 1 1 40805.79 41404.34 542.39 o 0 1 1 14441.29 15646.14 147.18 o 1 1 1 102368.13 107436.41 655.21 o 2 1 1 4688.66 4626.30 79.05 o 3 1 1 1840.02 2554.78 94.36 o 4 1 1 9160.01 9444.22 212.37 o 5 1 1 285.47 464.46 81.24 o 6 1 1 20685.98 21084.05 389.99 o 7 1 1 806.97 748.59 70.65 o 8 1 1 549.55 524.31 81.14 o 9 1 1 6059.27 5705.63 401.09 o -9 2 1 2105.34 2226.67 176.32 o -8 2 1 2911.03 2770.48 177.98 o -7 2 1 69.96 63.48 36.16 o -6 2 1 3611.29 4075.23 151.97 o -5 2 1 949.83 732.07 83.78 o -4 2 1 66145.40 63977.38 643.23 o -3 2 1 26693.69 26028.35 335.20 o -2 2 1 2326.42 2236.79 69.33 o -1 2 1 2466.34 1725.01 51.40 o 0 2 1 86791.84 87695.42 678.42 o 1 2 1 43378.50 42875.69 296.74 o 2 2 1 83625.87 87856.46 606.16 o 3 2 1 26453.43 26128.91 298.34 o 4 2 1 6748.39 5756.08 147.52 o 5 2 1 48.18 121.02 33.20 o 6 2 1 780.10 779.20 76.05 o 7 2 1 6065.04 6278.24 207.57 o 8 2 1 6440.21 6955.95 331.99 o 9 2 1 619.83 701.96 117.91 o -9 3 1 260.11 451.99 127.84 o -8 3 1 6324.47 6676.87 278.02 o -7 3 1 632.68 636.63 77.23 o -6 3 1 1933.95 1915.67 110.30 o -5 3 1 4948.93 4572.25 152.56 o -4 3 1 48967.40 49723.05 504.64 o -3 3 1 8773.28 8873.48 155.23 o -2 3 1 12021.89 14178.75 183.55 o -1 3 1 10284.50 10215.42 170.37 o 0 3 1 61425.43 68358.77 507.96 o 1 3 1 7493.58 7503.86 121.04 o 2 3 1 5710.34 4724.58 95.32 o 3 3 1 896.00 1208.82 69.81 o 4 3 1 39855.96 40285.30 445.22 o 5 3 1 591.12 620.27 63.09 o 6 3 1 23226.06 24374.71 479.21 o 7 3 1 721.25 709.74 116.87 o 8 3 1 99.33 117.81 63.81 o 9 3 1 1517.30 1438.22 165.82 o -9 4 1 7936.58 8314.54 439.91 o -8 4 1 68.88 133.68 92.75 o -7 4 1 187.18 148.80 55.12 o -6 4 1 17664.21 18232.12 349.69 o -5 4 1 12975.40 12912.49 270.03 o -4 4 1 170.61 256.57 46.86 o -3 4 1 15677.20 16079.22 227.79 o -2 4 1 16982.89 16114.79 225.15 o -1 4 1 587.08 485.07 50.40 o 0 4 1 96688.84 96263.78 704.63 o 1 4 1 35897.09 34088.61 321.54 o 2 4 1 597.02 885.94 63.82 o 3 4 1 14485.13 14642.40 252.64 o 4 4 1 8755.65 8021.57 194.32 o 5 4 1 18414.84 17537.30 390.40 o 6 4 1 3037.08 2976.27 174.46 o 7 4 1 5772.94 5518.05 252.77 o 8 4 1 1246.00 1177.58 138.23 o 9 4 1 1198.47 1671.84 216.87 o -9 5 1 291.72 126.68 142.66 o -8 5 1 25.04 42.09 75.85 o -7 5 1 4247.72 3935.16 281.13 o -6 5 1 2.67 94.47 47.74 o -5 5 1 19115.28 18921.29 343.27 o -4 5 1 123.98 160.97 35.02 o -3 5 1 20710.80 19599.31 272.21 o -2 5 1 4151.37 3722.71 166.36 o -1 5 1 14383.93 13579.93 252.71 o 0 5 1 629.34 644.46 64.43 o 1 5 1 104907.92 106458.54 862.58 o 2 5 1 1178.34 1204.29 65.34 o 3 5 1 1681.42 1997.62 79.00 o 4 5 1 53.87 88.28 35.14 o 5 5 1 1350.06 1287.93 113.61 o 6 5 1 254.99 389.13 87.00 o 7 5 1 4742.24 4526.13 325.01 o 8 5 1 22.10 12.69 74.68 o -8 6 1 97.84 193.50 91.66 o -7 6 1 1356.16 1580.48 190.95 o -6 6 1 6911.69 6521.19 354.65 o -5 6 1 6362.40 6456.37 208.67 o -4 6 1 67.03 139.33 35.19 o -3 6 1 17713.58 18218.19 324.44 o -2 6 1 9532.98 8649.94 218.97 o -1 6 1 10151.87 10593.18 238.98 o 0 6 1 71446.33 70654.66 673.73 o 1 6 1 3303.33 2814.16 121.85 o 2 6 1 1266.33 1112.84 78.46 o 3 6 1 7766.25 7862.09 170.71 o 4 6 1 1196.70 1211.74 90.12 o 5 6 1 14760.46 15100.85 401.74 o 6 6 1 929.00 846.35 121.22 o 7 6 1 3558.53 3891.76 300.96 o 8 6 1 22.61 76.01 80.06 o -8 7 1 3417.58 3829.46 454.89 o -7 7 1 1469.46 1653.96 204.71 o -6 7 1 207.37 261.60 167.82 o -5 7 1 2131.42 2413.08 333.01 o -4 7 1 13725.53 14153.15 311.57 o -3 7 1 192.01 222.64 51.06 o -2 7 1 5910.09 6122.17 200.56 o -1 7 1 255.35 304.14 61.17 o 0 7 1 13770.18 14279.42 300.43 o 1 7 1 3037.40 2883.44 173.45 o 2 7 1 3803.21 3761.83 210.63 o 3 7 1 8997.99 9026.13 250.41 o 4 7 1 23340.00 23443.92 503.66 o 5 7 1 368.52 511.66 91.23 o 6 7 1 10785.03 10913.36 488.27 o 7 7 1 949.95 898.15 171.18 o -7 8 1 224.94 33.20 82.47 o -6 8 1 2669.67 2587.86 248.21 o -5 8 1 107.66 223.45 92.24 o -4 8 1 18707.31 19710.97 476.91 o -3 8 1 1136.69 1201.80 114.06 o -2 8 1 6189.35 6096.83 328.06 o -1 8 1 5355.81 4999.40 194.20 o 0 8 1 10664.70 10740.22 282.04 o 1 8 1 8130.62 8337.74 342.92 o 2 8 1 28446.09 29049.69 557.16 o 3 8 1 1115.81 1289.15 127.65 o 4 8 1 693.98 906.70 166.06 o 5 8 1 394.88 361.80 209.67 o 6 8 1 102.40 68.73 161.11 o 7 8 1 413.70 232.44 122.53 o -6 9 1 33.47 -7.95 67.30 o -5 9 1 3828.74 3718.17 426.43 o -4 9 1 2322.66 2104.66 257.84 o -3 9 1 4679.16 4450.41 298.40 o -2 9 1 10139.08 10401.84 345.99 o -1 9 1 5996.62 5865.11 231.34 o 0 9 1 10203.39 10137.99 297.13 o 1 9 1 11141.66 12348.83 558.25 o 2 9 1 925.60 1336.53 135.24 o 3 9 1 1991.56 1996.25 205.59 o 4 9 1 2585.24 2498.95 235.59 o 5 9 1 14.74 269.70 116.56 o 6 9 1 6043.66 5926.36 397.25 o -4 10 1 870.27 1192.11 176.89 o -3 10 1 1997.72 1719.98 154.93 o -2 10 1 76.56 77.76 58.04 o -1 10 1 14163.86 15405.95 444.33 o 0 10 1 362.26 340.08 86.77 o 1 10 1 365.40 305.88 83.82 o 2 10 1 46.58 51.49 61.81 o 3 10 1 282.67 333.29 111.06 o 4 10 1 807.20 1031.42 184.85 o -4 11 1 812.59 1078.57 266.87 o -3 11 1 586.40 562.47 239.88 o -2 11 1 48.65 95.32 70.56 o -1 11 1 617.83 730.30 237.74 o 0 11 1 228.90 96.23 84.71 o 1 11 1 10436.10 10446.64 424.00 o 2 11 1 15.86 32.65 76.62 o 3 11 1 4690.77 4994.27 506.17 o -1 12 1 219.01 146.53 90.71 o 0 12 1 4592.23 4277.92 311.61 o -10 0 2 52.63 72.25 120.62 o -8 0 2 2746.35 2987.35 220.92 o -6 0 2 23988.81 26149.75 815.19 o -4 0 2 47240.98 50300.27 991.74 o -2 0 2 85301.10 84748.94 1172.19 o 0 0 2 73211.38 68245.14 596.09 o 4 0 2 24652.22 25122.27 428.81 o 6 0 2 2734.21 2740.19 168.17 o 8 0 2 249.44 78.08 77.89 o -10 1 2 2481.84 2457.80 327.09 o -9 1 2 176.57 249.59 130.52 o -8 1 2 12993.50 13540.13 405.36 o -7 1 2 45.84 128.01 52.81 o -6 1 2 1050.22 1273.10 148.62 o -5 1 2 14515.26 15308.67 409.22 o -4 1 2 8458.13 8708.34 218.14 o -3 1 2 35046.45 36130.35 425.91 o -1 1 2 918.95 1092.57 262.33 o 0 1 2 60398.37 67383.70 447.04 o 1 1 2 62920.55 62521.13 1016.74 o 2 1 2 40680.49 40876.40 287.76 o 3 1 2 474.65 808.50 41.30 o 4 1 2 31863.13 33861.80 359.02 o 5 1 2 7243.76 6978.94 171.14 o 6 1 2 22579.14 23861.31 516.68 o 7 1 2 71.57 110.81 43.63 o 8 1 2 2244.64 2218.59 134.99 o 9 1 2 609.46 586.67 215.69 o -9 2 2 12087.66 13045.69 736.52 o -8 2 2 1031.16 1047.66 110.70 o -7 2 2 6730.60 6694.08 238.93 o -6 2 2 438.35 430.28 92.08 o -5 2 2 315.53 351.43 76.05 o -4 2 2 24852.31 23767.50 359.75 o -3 2 2 20565.62 21925.50 299.24 o -2 2 2 2125.66 1775.35 60.85 o -1 2 2 6668.65 5255.49 191.36 o 0 2 2 19615.32 19272.98 215.24 o 1 2 2 193941.02 186732.03 1082.67 o 2 2 2 25669.46 24922.69 258.54 o 3 2 2 897.81 976.45 53.41 o 4 2 2 1819.54 1324.55 70.80 o 5 2 2 23559.88 23291.12 293.22 o 6 2 2 5595.19 5778.38 182.26 o 7 2 2 20685.09 21486.05 472.30 o 8 2 2 1727.95 1697.89 146.49 o 9 2 2 102.95 58.08 84.83 o -9 3 2 497.68 498.16 137.26 o -8 3 2 437.88 448.76 120.09 o -7 3 2 527.11 547.10 74.20 o -6 3 2 95.67 162.99 46.19 o -5 3 2 33577.42 33842.15 490.40 o -4 3 2 651.95 886.53 74.85 o -3 3 2 90619.28 91430.28 873.46 o -2 3 2 1019.69 863.40 49.66 o -1 3 2 11687.48 11287.87 184.18 o 0 3 2 748.01 1038.48 51.22 o 1 3 2 55880.85 57776.20 401.88 o 2 3 2 20321.00 19984.04 278.10 o 3 3 2 27900.22 31739.11 353.27 o 4 3 2 7154.92 7008.61 174.55 o 5 3 2 3270.60 3433.23 223.05 o 6 3 2 342.63 509.28 86.53 o 7 3 2 832.58 792.42 118.35 o 8 3 2 680.96 621.92 111.78 o 9 3 2 6010.02 6133.33 363.34 o -9 4 2 1186.13 1080.17 260.95 o -8 4 2 17.86 35.09 65.01 o -7 4 2 10226.94 10374.67 338.08 o -6 4 2 1592.75 1539.00 100.49 o -5 4 2 6075.57 5661.75 277.71 o -4 4 2 71081.60 70205.13 571.24 o -3 4 2 4789.87 4204.72 113.81 o -2 4 2 2353.88 2542.50 106.95 o -1 4 2 40476.68 40353.61 417.69 o 0 4 2 11567.44 10735.97 275.86 o 1 4 2 829.04 1204.00 62.79 o 2 4 2 29919.89 31340.93 288.31 o 3 4 2 8552.84 7765.58 177.63 o 4 4 2 153.12 313.08 45.36 o 5 4 2 21271.40 20362.20 433.84 o 6 4 2 8167.61 8287.57 291.89 o 7 4 2 2471.09 2327.00 168.52 o 8 4 2 1610.18 1482.69 152.10 o 9 4 2 1328.26 1374.73 240.56 o -9 5 2 41.69 -41.25 103.33 o -8 5 2 14395.82 14853.97 647.47 o -7 5 2 203.81 170.87 95.54 o -6 5 2 160.71 256.10 86.32 o -5 5 2 1970.62 2006.54 110.42 o -4 5 2 3874.72 3646.43 142.48 o -3 5 2 534.94 536.64 51.60 o -2 5 2 5135.21 5985.89 172.30 o -1 5 2 1589.97 1427.05 84.36 o 0 5 2 50582.10 51979.36 513.26 o 1 5 2 130.26 257.60 43.54 o 2 5 2 16261.55 16257.50 221.49 o 3 5 2 3465.89 3219.80 124.13 o 4 5 2 5539.59 5562.12 253.52 o 5 5 2 192.41 454.20 84.42 o 6 5 2 36129.64 36078.93 658.10 o 7 5 2 633.86 595.93 109.27 o 8 5 2 720.81 612.61 140.21 o -8 6 2 33.06 139.70 73.71 o -7 6 2 7073.69 6794.59 382.09 o -6 6 2 5553.37 5416.69 320.19 o -5 6 2 10421.67 10554.94 266.69 o -4 6 2 30440.80 31479.30 458.86 o -3 6 2 4026.13 3822.37 166.47 o -2 6 2 6287.86 6180.62 188.02 o -1 6 2 21534.11 21798.15 350.98 o 0 6 2 1660.88 1431.30 90.94 o 1 6 2 1139.10 1327.79 86.05 o 2 6 2 22411.65 23110.18 301.73 o 3 6 2 10179.20 9575.34 235.47 o 4 6 2 4473.28 4342.62 208.45 o 5 6 2 22161.42 22917.67 566.43 o 6 6 2 1963.75 2037.92 168.60 o 7 6 2 299.06 121.51 184.62 o 8 6 2 1341.99 1671.75 299.31 o -8 7 2 489.94 197.28 188.50 o -7 7 2 40.44 -1.78 60.52 o -6 7 2 2505.82 2495.22 227.25 o -5 7 2 13583.36 13206.07 383.26 o -4 7 2 469.89 402.69 70.67 o -3 7 2 21306.50 20822.24 382.72 o -2 7 2 7322.79 6936.24 215.04 o -1 7 2 1734.76 1685.39 109.79 o 0 7 2 3259.18 3304.56 145.69 o 1 7 2 14002.78 14014.36 291.25 o 2 7 2 1790.32 1788.75 129.15 o 3 7 2 8594.94 8717.33 239.34 o 4 7 2 3624.72 3698.78 204.00 o 5 7 2 2457.45 2306.73 173.26 o 6 7 2 624.99 605.08 146.79 o 7 7 2 649.70 615.15 147.53 o -7 8 2 2993.83 2824.58 265.02 o -6 8 2 895.84 1114.38 193.67 o -5 8 2 1481.24 1460.46 171.89 o -4 8 2 6966.43 7050.72 282.80 o -3 8 2 15328.16 14612.47 337.43 o -2 8 2 942.48 835.53 98.46 o -1 8 2 2289.43 2398.02 139.38 o 0 8 2 359.50 288.42 73.48 o 1 8 2 45420.27 46807.43 604.10 o 2 8 2 3211.70 3409.98 189.85 o 3 8 2 4269.95 4075.92 281.34 o 4 8 2 1414.59 1480.52 147.16 o 5 8 2 3991.84 4104.37 432.65 o 6 8 2 1518.81 1766.00 251.92 o -6 9 2 54.03 113.06 72.21 o -5 9 2 3730.41 3646.16 693.60 o -4 9 2 1050.66 1333.27 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