# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [PtCl4(phen)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.31 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.8196 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6708 _cell_length_b 12.6194 _cell_length_c 16.6285 _cell_angle_alpha 89.695 _cell_angle_beta 87.455 _cell_angle_gamma 78.797 _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 0 0 2078.16 2748.89 62.70 o 2 0 0 57620.38 57194.40 239.02 o 3 0 0 34020.99 34024.38 342.11 o 4 0 0 37.22 31.47 10.31 o 5 0 0 1843.77 1854.87 41.92 o 6 0 0 3980.55 3919.58 112.15 o 7 0 0 8051.56 7742.97 182.61 o 8 0 0 64.07 11.94 33.18 o 9 0 0 3005.68 3086.71 133.90 o -9 1 0 41.42 70.38 42.62 o -8 1 0 2482.56 2696.22 124.77 o -7 1 0 2240.54 2146.49 100.93 o -6 1 0 976.21 929.48 44.60 o -5 1 0 363.16 401.62 22.39 o -4 1 0 352.07 325.47 17.09 o -3 1 0 8135.80 8071.74 117.21 o -2 1 0 2122.41 2001.73 116.49 o -1 1 0 124829.06 122661.47 660.75 o 1 1 0 88283.48 85260.02 608.74 o 2 1 0 36083.63 35827.07 200.10 o 3 1 0 153.41 122.94 10.60 o 4 1 0 132.22 175.86 22.47 o 5 1 0 645.32 621.58 47.10 o 6 1 0 8132.63 8587.73 214.87 o 7 1 0 903.13 856.72 66.05 o 8 1 0 6027.25 6243.12 173.97 o 9 1 0 1045.29 1072.68 85.65 o -8 2 0 411.13 374.20 59.17 o -7 2 0 1463.21 1293.63 87.69 o -6 2 0 1258.00 1098.98 48.59 o -5 2 0 133.19 145.82 26.80 o -4 2 0 6143.63 5691.32 149.21 o -3 2 0 11325.73 11017.10 320.17 o -2 2 0 14273.78 14053.15 218.93 o 0 2 0 104983.51 95683.23 2090.63 o 1 2 0 8797.35 9327.12 126.98 o 2 2 0 1951.79 1736.04 48.59 o 3 2 0 6782.93 7119.00 85.89 o 4 2 0 1405.85 1451.03 65.30 o 5 2 0 5907.56 6337.35 90.44 o 6 2 0 794.74 807.95 33.86 o 7 2 0 14392.22 14982.09 545.24 o 8 2 0 274.77 259.55 47.36 o 9 2 0 2257.79 2236.55 111.17 o -8 3 0 1487.62 1499.89 102.14 o -7 3 0 2247.25 2371.72 114.57 o -6 3 0 316.01 266.49 30.38 o -5 3 0 3068.39 3008.98 69.53 o -4 3 0 3498.60 3406.34 90.75 o -3 3 0 33579.75 33234.70 720.16 o -2 3 0 163.76 236.90 9.78 o -1 3 0 62172.30 55568.89 433.65 o 0 3 0 19294.27 17862.90 611.15 o 1 3 0 19262.42 17953.51 424.76 o 2 3 0 3327.31 3190.09 119.76 o 3 3 0 164.98 147.98 14.40 o 4 3 0 5821.59 5964.56 66.90 o 5 3 0 19.71 44.79 12.55 o 6 3 0 13273.88 14201.08 401.98 o 7 3 0 700.77 658.61 44.27 o 8 3 0 5111.40 5697.73 158.01 o -8 4 0 787.95 765.24 84.08 o -7 4 0 29.59 32.34 40.95 o -6 4 0 145.93 73.59 42.76 o -5 4 0 547.45 469.56 52.19 o -4 4 0 14775.88 14402.77 147.26 o -3 4 0 2794.27 2772.99 38.63 o -2 4 0 35571.60 34010.87 308.97 o -1 4 0 3331.08 3248.78 46.90 o 0 4 0 10966.26 10679.38 268.25 o 1 4 0 5696.81 5379.20 185.65 o 2 4 0 297.75 424.98 146.92 o 3 4 0 2781.93 2885.11 34.74 o 4 4 0 1833.31 1961.69 48.30 o 5 4 0 6476.56 6664.29 278.16 o 6 4 0 846.25 894.33 53.83 o 7 4 0 14205.09 15621.94 761.65 o 8 4 0 1387.08 1306.32 79.31 o -8 5 0 308.06 311.77 62.77 o -7 5 0 600.13 569.69 77.39 o -6 5 0 1288.82 1223.25 88.36 o -5 5 0 4318.98 4313.63 90.92 o -4 5 0 1297.83 1113.11 41.92 o -3 5 0 51606.59 50353.67 310.90 o -2 5 0 7193.10 6673.38 145.00 o -1 5 0 37399.67 34997.79 1378.75 o 0 5 0 17246.68 16484.89 687.15 o 1 5 0 1921.04 2058.00 102.25 o 2 5 0 1828.24 1702.47 41.39 o 3 5 0 731.91 682.30 35.69 o 4 5 0 18855.26 21407.35 521.51 o 5 5 0 54.50 64.17 13.44 o 6 5 0 10532.21 11679.63 793.60 o 7 5 0 3290.74 3639.07 790.43 o 8 5 0 1527.81 1529.16 87.40 o -7 6 0 44.08 21.52 48.58 o -6 6 0 1754.07 1689.70 104.44 o -5 6 0 197.56 160.39 26.02 o -4 6 0 13998.52 13483.03 276.08 o -3 6 0 1970.23 1870.05 51.64 o -2 6 0 50341.63 49401.67 446.89 o -1 6 0 14022.31 14228.23 296.63 o 0 6 0 2952.90 3261.66 209.21 o 1 6 0 1018.07 1120.47 35.20 o 2 6 0 535.36 477.04 26.91 o 3 6 0 22677.32 22629.15 261.81 o 4 6 0 142.75 128.89 17.42 o 5 6 0 10052.81 10931.33 336.65 o 6 6 0 2340.06 2616.99 259.75 o 7 6 0 6834.21 7376.42 820.26 o 8 6 0 2244.89 2252.14 104.79 o 9 6 0 31.45 59.69 40.25 o -7 7 0 370.56 365.13 74.72 o -6 7 0 346.40 361.94 71.25 o -5 7 0 4253.41 4098.55 94.36 o -4 7 0 79.20 74.99 20.83 o -3 7 0 24287.36 24313.80 321.58 o -2 7 0 6758.04 6219.88 118.90 o -1 7 0 15217.62 14956.74 858.99 o 0 7 0 6070.07 6064.43 123.19 o 1 7 0 776.42 713.36 64.95 o 2 7 0 8852.68 8786.10 378.50 o 3 7 0 1274.03 1255.15 44.93 o 4 7 0 24660.91 25239.15 886.15 o 5 7 0 1363.05 1245.96 51.94 o 6 7 0 7704.38 8210.33 552.00 o 7 7 0 5762.55 6481.62 817.47 o 8 7 0 214.60 186.06 46.79 o -6 8 0 4533.57 4756.68 181.55 o -5 8 0 3.11 13.73 20.80 o -4 8 0 4559.06 4788.46 101.28 o -3 8 0 4304.66 3825.45 222.17 o -2 8 0 13401.44 13332.60 194.19 o -1 8 0 2990.46 2621.49 58.63 o 0 8 0 161.00 136.62 19.93 o 1 8 0 314.90 309.47 24.53 o 2 8 0 1238.30 1109.57 42.42 o 3 8 0 18459.06 17950.55 264.53 o 4 8 0 3475.59 3274.70 68.74 o 5 8 0 10417.10 10617.21 207.87 o 6 8 0 2290.80 2410.83 70.48 o 7 8 0 1792.85 1826.93 103.47 o 8 8 0 1524.55 1513.21 96.44 o -6 9 0 28.20 38.17 54.00 o -5 9 0 4724.12 4873.43 319.72 o -4 9 0 1526.26 1419.59 61.22 o -3 9 0 6680.01 6522.77 220.20 o -2 9 0 2501.96 2329.89 66.36 o -1 9 0 1002.23 982.34 92.52 o 0 9 0 58.66 31.65 22.77 o 1 9 0 2.48 9.59 15.04 o 2 9 0 10059.56 9458.14 166.50 o 3 9 0 3694.93 3458.18 78.37 o 4 9 0 11856.39 11976.62 122.73 o 5 9 0 2314.90 2367.56 55.86 o 6 9 0 1894.34 1827.78 64.65 o 7 9 0 2189.47 2153.84 73.32 o 8 9 0 34.39 50.80 43.03 o -5 10 0 888.34 944.79 57.90 o -4 10 0 3903.81 4017.14 262.63 o -3 10 0 4138.03 3874.57 123.46 o -2 10 0 1337.46 1161.72 79.33 o -1 10 0 5.43 39.56 27.76 o 0 10 0 355.49 350.20 43.34 o 1 10 0 7098.13 7137.90 283.44 o 2 10 0 701.87 623.77 70.76 o 3 10 0 8286.96 8091.26 126.96 o 4 10 0 3866.07 4076.65 87.68 o 5 10 0 2496.32 2378.11 59.03 o 6 10 0 711.20 680.69 45.15 o 7 10 0 1.73 -20.07 20.28 o 8 10 0 6.81 -1.80 43.31 o -5 11 0 3737.80 3906.74 174.54 o -4 11 0 1570.91 1405.11 66.70 o -3 11 0 2727.57 2569.31 109.36 o -2 11 0 839.04 662.18 60.75 o -1 11 0 10.86 -18.04 23.87 o 0 11 0 2989.89 3087.62 122.34 o 1 11 0 293.76 316.94 46.11 o 2 11 0 11026.21 10988.35 153.34 o 3 11 0 458.98 374.42 47.38 o 4 11 0 6688.42 6836.87 177.18 o 5 11 0 2750.16 2880.63 109.55 o 6 11 0 1213.18 1236.14 61.68 o 7 11 0 652.37 674.68 50.64 o -4 12 0 2631.74 2828.41 128.80 o -3 12 0 1483.41 1279.93 84.05 o -2 12 0 435.24 428.96 55.01 o -1 12 0 302.91 293.04 50.14 o 0 12 0 501.71 445.29 55.71 o 1 12 0 9330.86 9644.22 222.70 o 2 12 0 886.11 788.54 54.30 o 3 12 0 5074.22 4786.23 108.80 o 4 12 0 3166.30 2947.69 121.88 o 5 12 0 2441.90 2532.99 118.25 o 6 12 0 1135.22 1002.44 47.05 o 7 12 0 120.31 166.98 36.79 o -3 13 0 594.26 701.35 71.55 o -2 13 0 54.82 5.41 28.46 o -1 13 0 288.34 250.94 51.38 o 0 13 0 3094.46 3135.19 138.18 o 1 13 0 3075.32 2900.28 123.94 o 2 13 0 3093.59 3036.48 135.53 o 3 13 0 2670.05 2427.02 82.22 o 4 13 0 1972.30 1920.14 78.38 o 5 13 0 1394.84 1341.39 66.17 o 6 13 0 351.71 322.20 34.31 o -2 14 0 15.84 28.87 34.98 o -1 14 0 689.26 603.50 67.12 o 0 14 0 1748.68 1569.20 101.35 o 1 14 0 4896.01 4831.72 169.49 o 2 14 0 2984.84 2932.10 134.77 o 3 14 0 1171.91 1134.18 92.90 o 4 14 0 1880.67 1585.62 100.53 o 5 14 0 903.53 970.64 87.82 o 0 15 0 1935.68 1836.05 114.17 o 1 15 0 3170.18 3152.02 144.54 o 2 15 0 901.78 1036.01 101.20 o 3 15 0 1418.00 1274.61 106.01 o -3 -15 1 596.77 487.94 74.75 o -2 -15 1 68.46 46.50 56.22 o -1 -15 1 713.16 667.99 75.73 o 0 -15 1 146.42 106.07 45.26 o -5 -14 1 1736.70 1927.04 183.01 o -4 -14 1 1586.38 1552.42 73.25 o -3 -14 1 230.17 199.29 34.83 o -2 -14 1 662.89 654.78 76.71 o -1 -14 1 462.86 376.45 62.23 o 0 -14 1 895.70 1028.13 89.52 o 1 -14 1 1245.42 1378.77 99.73 o 2 -14 1 342.04 267.90 52.22 o -6 -13 1 1553.29 1610.27 60.38 o -5 -13 1 2048.59 2131.44 82.04 o -4 -13 1 2474.66 2222.91 80.07 o -3 -13 1 1096.49 1012.90 58.41 o -2 -13 1 1015.84 893.35 55.56 o -1 -13 1 1144.07 1107.02 84.85 o 0 -13 1 2723.05 2638.24 122.04 o 1 -13 1 1962.57 1748.63 98.61 o 2 -13 1 3114.42 3042.44 135.20 o 3 -13 1 1356.15 1376.46 94.31 o -7 -12 1 986.22 905.19 58.19 o -6 -12 1 1690.35 1719.51 58.97 o -5 -12 1 3384.52 3579.18 81.52 o -4 -12 1 37.74 23.64 24.34 o -3 -12 1 81.69 73.19 38.11 o -2 -12 1 184.82 164.75 29.12 o -1 -12 1 4794.78 4993.89 161.81 o 0 -12 1 2341.58 2358.51 113.49 o 1 -12 1 5037.67 4876.72 160.13 o 2 -12 1 5792.79 5703.57 170.94 o 3 -12 1 2645.93 2511.36 115.17 o 4 -12 1 1003.29 1031.03 81.75 o -7 -11 1 2525.24 2569.78 83.11 o -6 -11 1 1237.41 1227.22 48.04 o -5 -11 1 445.54 427.97 32.11 o -4 -11 1 987.07 902.92 48.66 o -3 -11 1 416.39 423.69 48.48 o -2 -11 1 1269.86 1116.10 51.05 o -1 -11 1 675.17 661.71 42.27 o 0 -11 1 5410.50 5086.81 147.23 o 1 -11 1 8525.32 8515.11 193.52 o 2 -11 1 5428.20 5337.15 152.29 o 3 -11 1 7591.91 7520.00 188.67 o 4 -11 1 259.54 274.78 38.13 o 5 -11 1 273.81 313.08 44.59 o -8 -10 1 2216.24 2032.73 118.54 o -7 -10 1 2317.39 2402.05 119.49 o -6 -10 1 1578.44 1510.75 60.91 o -5 -10 1 1058.62 1031.50 40.99 o -4 -10 1 191.50 170.77 27.04 o -3 -10 1 27.85 12.51 18.68 o -2 -10 1 4911.44 4620.32 92.23 o -1 -10 1 2842.03 2978.99 100.94 o 0 -10 1 3908.82 4227.92 130.36 o 1 -10 1 3048.80 2953.07 108.28 o 2 -10 1 15375.59 14692.61 479.72 o 3 -10 1 1056.71 940.21 51.57 o 4 -10 1 1280.50 1359.74 63.12 o 5 -10 1 40.15 2.91 25.28 o -8 -9 1 2073.83 1927.28 111.14 o -7 -9 1 2523.01 2400.97 116.70 o -6 -9 1 2585.18 2539.31 72.05 o -5 -9 1 67.92 92.32 18.07 o -4 -9 1 128.80 98.86 35.40 o -3 -9 1 1910.56 1724.48 57.47 o -2 -9 1 2168.12 2158.30 60.43 o -1 -9 1 1773.55 1811.60 54.51 o 0 -9 1 6220.85 6112.14 143.19 o 1 -9 1 7862.55 7269.96 448.85 o 2 -9 1 3811.72 3503.90 80.58 o 3 -9 1 9546.77 9274.01 139.75 o 4 -9 1 5.59 1.94 19.87 o 5 -9 1 11.46 -11.10 22.20 o 6 -9 1 29.38 32.76 56.91 o -8 -8 1 1592.75 1520.33 99.37 o -7 -8 1 7486.16 7304.75 188.24 o -6 -8 1 66.75 80.49 21.42 o -5 -8 1 256.62 261.80 22.91 o -4 -8 1 23.69 22.79 14.06 o -3 -8 1 5908.15 5761.98 124.64 o -2 -8 1 10257.99 9670.23 120.60 o -1 -8 1 11545.46 12332.55 137.83 o 0 -8 1 7427.30 6792.65 291.14 o 1 -8 1 6523.37 6018.38 239.97 o 2 -8 1 13840.55 13299.22 151.28 o 3 -8 1 42.17 49.12 20.06 o 4 -8 1 265.32 282.93 31.29 o 5 -8 1 63.14 47.21 21.73 o 6 -8 1 1605.01 1600.17 113.57 o -8 -7 1 4068.98 4169.31 143.82 o -7 -7 1 170.70 108.58 39.15 o -6 -7 1 2105.53 2154.31 63.28 o -5 -7 1 283.61 280.11 27.44 o -4 -7 1 3197.85 2950.20 54.52 o -3 -7 1 13859.01 14274.56 556.89 o -2 -7 1 11995.67 11285.29 122.56 o -1 -7 1 23090.23 22706.25 595.96 o 0 -7 1 9375.34 8784.28 358.21 o 1 -7 1 10652.68 9892.11 112.04 o 2 -7 1 2471.42 2419.79 60.17 o 3 -7 1 3004.13 3086.60 71.70 o 4 -7 1 8.77 33.36 17.80 o 5 -7 1 1148.66 1057.73 51.21 o 6 -7 1 810.15 793.48 58.03 o 7 -7 1 1009.59 1102.80 106.92 o -9 -6 1 1130.25 1071.27 87.05 o -8 -6 1 256.03 233.15 46.52 o -7 -6 1 5744.19 5907.32 157.87 o -6 -6 1 412.46 477.16 57.52 o -5 -6 1 177.93 224.01 29.30 o -4 -6 1 24.04 32.74 12.69 o -3 -6 1 24502.58 24333.10 680.64 o -2 -6 1 22596.00 20894.99 170.22 o -1 -6 1 17909.28 17427.11 160.44 o 0 -6 1 47108.38 42680.78 1617.25 o 1 -6 1 6826.46 6705.35 239.97 o 2 -6 1 8908.01 8340.09 103.80 o 3 -6 1 742.01 626.78 33.61 o 4 -6 1 708.53 702.63 76.19 o 5 -6 1 1262.63 1224.49 92.75 o 6 -6 1 5174.85 5006.82 108.22 o 7 -6 1 3741.09 4041.71 165.24 o -8 -5 1 2080.14 2137.48 102.12 o -7 -5 1 782.80 769.73 62.97 o -6 -5 1 444.84 460.14 61.27 o -5 -5 1 0.27 12.86 11.12 o -4 -5 1 10610.35 11179.57 78.58 o -3 -5 1 7760.91 8060.46 243.38 o -2 -5 1 11313.71 11294.30 351.10 o -1 -5 1 46199.35 41235.27 1600.67 o 0 -5 1 1902.94 1966.45 111.03 o 1 -5 1 32757.92 29363.50 531.86 o 2 -5 1 283.82 311.96 12.43 o 3 -5 1 271.87 268.08 31.12 o 4 -5 1 1004.49 952.68 87.25 o 5 -5 1 4755.75 4892.66 190.01 o 6 -5 1 8247.88 8278.69 139.78 o 7 -5 1 1425.17 1457.85 104.36 o 8 -5 1 3097.09 3339.94 154.14 o -8 -4 1 49.72 24.57 32.76 o -7 -4 1 1874.69 1882.15 204.38 o -6 -4 1 54.95 47.16 14.73 o -5 -4 1 890.16 881.57 70.95 o -4 -4 1 2034.51 2135.79 86.17 o -3 -4 1 14906.11 15836.59 321.03 o -2 -4 1 12221.70 11911.73 494.63 o -1 -4 1 9527.37 9554.97 88.34 o 0 -4 1 81868.82 67790.16 3304.36 o 1 -4 1 3984.12 3978.17 53.90 o 2 -4 1 1228.68 1129.99 101.25 o 3 -4 1 3757.26 3670.41 65.93 o 4 -4 1 2523.94 2420.23 61.06 o 5 -4 1 8746.14 9011.70 129.52 o 6 -4 1 5688.50 5770.84 112.32 o 7 -4 1 6838.74 7059.19 198.82 o 8 -4 1 0.95 17.77 41.09 o -8 -3 1 1190.37 1221.01 79.70 o -7 -3 1 1333.95 1280.70 51.76 o -6 -3 1 1079.12 1008.32 37.39 o -5 -3 1 5482.57 5701.66 74.69 o -4 -3 1 14041.94 14152.69 106.66 o -3 -3 1 19672.10 19569.95 490.33 o -2 -3 1 8064.56 8283.76 182.85 o -1 -3 1 29796.80 29408.08 269.61 o 0 -3 1 537.09 462.02 23.71 o 1 -3 1 12016.00 11441.72 91.94 o 2 -3 1 1722.54 1741.33 38.12 o 3 -3 1 8009.93 8167.20 95.67 o 4 -3 1 4456.27 4378.45 77.57 o 5 -3 1 2606.18 2476.69 74.87 o 6 -3 1 14493.29 14888.42 570.05 o 7 -3 1 188.56 210.36 50.40 o 8 -3 1 1946.52 1965.05 112.66 o -9 -2 1 1610.02 1736.94 100.62 o -8 -2 1 118.10 156.46 43.45 o -7 -2 1 635.34 587.88 39.13 o -6 -2 1 259.98 251.59 22.10 o -5 -2 1 5225.06 5441.72 98.21 o -4 -2 1 29822.47 30270.02 534.14 o -3 -2 1 7221.81 6735.81 132.56 o -2 -2 1 3066.10 3116.55 94.36 o -1 -2 1 111.64 136.68 8.84 o 0 -2 1 29340.79 26227.41 1899.98 o 1 -2 1 102.51 461.20 94.04 o 2 -2 1 346.33 573.60 81.48 o 3 -2 1 376.68 397.59 14.89 o 4 -2 1 2695.16 2625.90 39.89 o 5 -2 1 19650.93 20859.94 264.38 o 6 -2 1 245.58 197.67 28.16 o 7 -2 1 7226.97 7778.76 196.99 o 8 -2 1 45.86 43.59 38.87 o -9 -1 1 38.10 89.12 44.42 o -8 -1 1 312.58 310.54 53.05 o -7 -1 1 1270.37 1364.00 87.67 o -6 -1 1 7237.49 7415.90 119.90 o -5 -1 1 14332.64 14535.95 339.28 o -4 -1 1 14322.95 14383.59 412.27 o -3 -1 1 73011.90 70394.55 1207.27 o -2 -1 1 26.85 189.30 25.02 o -1 -1 1 52636.65 51818.24 3912.89 o 1 -1 1 32.92 61.36 8.12 o 2 -1 1 2676.48 3264.89 82.12 o 3 -1 1 45106.85 48066.42 562.31 o 4 -1 1 23857.16 25156.91 178.10 o 5 -1 1 2126.61 2102.58 80.93 o 6 -1 1 17923.03 18509.32 196.50 o 7 -1 1 1090.93 1105.14 79.29 o 8 -1 1 749.29 700.76 70.47 o 9 -1 1 458.26 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