# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [PtCl2(C14H10N4)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 519.01 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7480 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 8.8944 _cell_length_b 9.7110 _cell_length_c 16.4606 _cell_angle_alpha 90.000 _cell_angle_beta 94.429 _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 20772.64 21792.93 414.72 o 4 0 0 71338.28 75745.46 1326.57 o 6 0 0 4846.85 4932.10 226.70 o 8 0 0 8041.42 8532.09 283.84 o 10 0 0 5324.86 5473.24 348.58 o 1 1 0 17752.50 17856.46 221.54 o 2 1 0 34421.07 35348.65 330.59 o 3 1 0 23893.56 24246.75 350.21 o 4 1 0 1509.58 1528.42 91.26 o 5 1 0 2264.09 2174.15 85.95 o 6 1 0 5406.69 5376.26 149.76 o 7 1 0 6767.61 6771.95 184.21 o 8 1 0 2709.41 2719.18 108.65 o 9 1 0 99.98 131.97 54.57 o 10 1 0 2842.01 3030.44 162.91 o 0 2 0 5252.70 5755.26 98.41 o 1 2 0 22649.89 23462.73 206.66 o 2 2 0 180.19 167.00 18.67 o 3 2 0 13233.64 13678.02 174.40 o 4 2 0 4302.16 4339.72 95.11 o 5 2 0 41849.03 42866.25 457.76 o 6 2 0 185.98 161.31 32.27 o 7 2 0 6767.65 6837.36 159.04 o 8 2 0 3797.68 3653.83 124.81 o 9 2 0 15541.40 16055.31 355.48 o 10 2 0 99.70 144.29 102.41 o 11 2 0 94.40 115.21 129.62 o 1 3 0 6384.47 6123.86 85.24 o 2 3 0 26148.19 26873.17 280.89 o 3 3 0 26826.25 26796.94 287.69 o 4 3 0 112.95 104.87 22.05 o 5 3 0 3031.06 2921.31 85.78 o 6 3 0 7760.40 7802.29 173.24 o 7 3 0 14112.48 14328.78 264.75 o 8 3 0 1331.64 1260.90 77.67 o 9 3 0 693.34 811.16 172.56 o 10 3 0 1833.04 1837.42 167.40 o 11 3 0 3348.58 3495.28 226.99 o 0 4 0 71044.19 74107.42 845.99 o 1 4 0 7403.99 7492.24 108.26 o 2 4 0 364.84 381.66 35.41 o 3 4 0 1875.25 1736.10 61.44 o 4 4 0 17822.24 17371.55 291.49 o 5 4 0 4143.07 3879.36 102.68 o 6 4 0 2771.75 2891.36 95.33 o 7 4 0 1466.32 1451.67 75.51 o 8 4 0 2161.85 2555.13 171.05 o 9 4 0 1266.02 1222.74 134.37 o 10 4 0 2643.16 2491.08 190.98 o 11 4 0 490.67 654.30 135.77 o 1 5 0 4018.31 3994.81 84.74 o 2 5 0 51708.79 51291.45 558.91 o 3 5 0 5985.65 6087.12 152.00 o 4 5 0 400.38 441.21 41.98 o 5 5 0 600.08 493.30 47.58 o 6 5 0 13226.65 13743.50 280.43 o 7 5 0 1153.10 1237.89 121.43 o 8 5 0 3020.82 2926.61 188.39 o 9 5 0 173.51 176.69 75.14 o 10 5 0 4903.71 5412.47 283.26 o 0 6 0 8030.30 8112.42 192.78 o 1 6 0 11891.35 12246.92 171.28 o 2 6 0 4.77 51.26 22.25 o 3 6 0 875.63 887.78 61.01 o 4 6 0 2646.81 2561.24 138.82 o 5 6 0 10338.24 10217.45 244.25 o 6 6 0 120.83 90.54 40.25 o 7 6 0 872.97 830.78 118.00 o 8 6 0 2374.31 2262.49 177.60 o 10 6 0 269.99 50.62 85.08 o 1 7 0 11500.71 11591.55 177.98 o 2 7 0 49.73 98.45 30.04 o 3 7 0 29416.64 28751.92 816.90 o 4 7 0 504.39 372.33 83.10 o 5 7 0 4774.06 4885.33 178.58 o 6 7 0 183.08 188.34 73.68 o 7 7 0 15900.52 16408.09 504.86 o 8 7 0 343.74 299.20 95.79 o 0 8 0 14090.65 14699.31 310.90 o 1 8 0 3443.35 3513.03 116.46 o 2 8 0 9.49 -4.66 40.65 o 3 8 0 109.61 172.73 54.16 o 4 8 0 11119.76 10750.71 366.36 o 5 8 0 5858.07 5617.14 302.84 o 6 8 0 2796.88 2842.31 199.84 o 7 8 0 800.36 914.79 147.23 o 1 9 0 450.72 412.96 79.66 o 2 9 0 20892.33 21795.51 479.78 o 3 9 0 64.16 38.23 55.36 o 4 9 0 606.69 501.31 89.45 o 5 9 0 766.43 842.98 141.11 o 6 9 0 6889.57 7708.72 492.33 o 7 9 0 12.91 0.12 44.41 o 0 10 0 15045.09 16001.43 515.22 o 1 10 0 2984.14 3336.67 167.25 o 2 10 0 7.50 28.93 55.32 o 3 10 0 1181.95 1006.23 119.28 o 4 10 0 5385.58 5359.82 294.05 o 5 10 0 5326.23 5164.59 295.02 o 6 10 0 241.37 234.93 110.75 o 7 10 0 221.93 9.33 68.01 o 1 11 0 2052.15 2407.20 180.52 o 2 11 0 866.05 963.74 136.23 o 3 11 0 7144.76 6841.60 351.59 o 4 11 0 43.67 5.20 86.42 o 5 11 0 286.66 288.03 121.82 o 6 11 0 256.06 438.46 139.44 o 0 12 0 2312.96 2790.92 250.65 o 1 12 0 3603.68 3805.91 235.04 o 2 12 0 80.48 168.85 117.27 o 3 12 0 615.09 502.57 152.77 o 4 12 0 851.79 1221.29 572.07 o -11 0 1 2929.93 3057.46 293.90 o -9 0 1 10739.63 11305.89 360.43 o -7 0 1 162.93 186.16 64.81 o -5 0 1 44326.89 47190.33 936.65 o -3 0 1 13958.35 15064.87 350.71 o -1 0 1 110704.02 107702.07 1209.30 o 1 0 1 1617.46 1709.06 42.29 o 3 0 1 62508.11 64993.68 1112.14 o 5 0 1 5993.32 6136.52 229.36 o 7 0 1 8328.51 8935.55 266.97 o 9 0 1 6904.79 7064.46 221.24 o 11 0 1 4204.98 4703.80 357.11 o -10 1 1 237.33 217.43 66.80 o -9 1 1 6960.03 7063.29 222.78 o -8 1 1 4101.53 4040.27 154.80 o -7 1 1 10341.42 10969.56 723.57 o -6 1 1 730.58 565.27 61.48 o -5 1 1 2879.69 2835.10 113.99 o -4 1 1 29787.63 30994.42 515.00 o -3 1 1 26280.23 26756.23 384.62 o -2 1 1 2057.70 2137.54 67.71 o -1 1 1 5611.50 5988.68 78.78 o 0 1 1 29816.71 29952.30 364.36 o 1 1 1 50762.48 51506.58 504.80 o 2 1 1 11707.15 11835.87 149.85 o 3 1 1 520.58 540.75 30.10 o 4 1 1 4055.33 4125.90 96.39 o 5 1 1 15925.67 16057.47 224.07 o 6 1 1 12666.13 12687.99 208.35 o 7 1 1 2561.65 2528.28 95.00 o 8 1 1 168.27 201.44 38.91 o 9 1 1 3657.33 3643.50 163.50 o 10 1 1 3081.39 3176.67 269.90 o 11 1 1 1434.77 1369.50 153.45 o -11 2 1 3.02 46.82 73.79 o -10 2 1 8506.80 8850.04 289.58 o -9 2 1 884.85 888.26 77.72 o -8 2 1 3212.00 3158.78 117.19 o -7 2 1 225.13 150.98 35.35 o -6 2 1 28987.51 30210.96 372.19 o -5 2 1 1148.28 1074.89 53.88 o -4 2 1 3730.22 3527.88 85.48 o -3 2 1 1211.65 1229.28 41.20 o -2 2 1 42707.37 43586.18 333.75 o -1 2 1 15644.99 16552.59 144.89 o 0 2 1 31220.43 32658.93 279.48 o 1 2 1 4613.14 4898.74 90.97 o 2 2 1 5756.13 5655.90 97.72 o 3 2 1 13523.01 14672.58 251.58 o 4 2 1 39202.99 40543.27 454.37 o 5 2 1 1851.98 1858.87 87.94 o 6 2 1 8234.65 8405.49 163.86 o 7 2 1 1281.67 1169.48 74.17 o 8 2 1 19819.51 20780.07 352.00 o 9 2 1 790.51 853.54 110.40 o 10 2 1 292.46 360.91 89.79 o -11 3 1 566.65 598.16 128.10 o -10 3 1 260.64 255.30 88.69 o -9 3 1 1330.87 1185.49 162.29 o -8 3 1 13872.81 14532.41 279.60 o -7 3 1 4357.99 4327.53 116.36 o -6 3 1 1413.73 1373.01 62.21 o -5 3 1 66.09 68.56 20.75 o -4 3 1 36052.05 35960.45 349.49 o -3 3 1 16780.80 17586.11 209.77 o -2 3 1 6756.88 6722.97 96.05 o -1 3 1 1686.94 1654.37 40.74 o 0 3 1 16703.18 16663.65 175.86 o 1 3 1 15999.52 16258.79 215.53 o 2 3 1 26123.00 26523.23 281.06 o 3 3 1 445.55 437.94 33.13 o 4 3 1 12361.05 12887.07 202.27 o 5 3 1 8022.99 8119.32 165.99 o 6 3 1 19886.34 20305.06 308.72 o 7 3 1 2948.63 3060.07 115.05 o 8 3 1 2205.54 2391.70 144.30 o 9 3 1 1560.71 1716.49 205.63 o 10 3 1 3755.43 3817.89 282.04 o 11 3 1 1519.72 1707.95 267.77 o -11 4 1 5621.95 5706.63 302.66 o -10 4 1 486.51 624.53 120.16 o -9 4 1 4536.87 4902.70 244.84 o -8 4 1 585.77 569.01 76.05 o -7 4 1 4491.95 4648.45 157.57 o -6 4 1 3584.84 3597.39 105.79 o -5 4 1 15719.55 15747.34 225.85 o -4 4 1 1562.96 1417.00 57.52 o -3 4 1 3176.97 3160.73 79.52 o -2 4 1 8239.57 8521.50 122.65 o -1 4 1 68003.32 69057.91 518.02 o 0 4 1 12626.67 13154.40 161.40 o 1 4 1 3398.14 3347.26 79.64 o 2 4 1 307.15 260.65 32.58 o 3 4 1 35053.72 35291.98 483.30 o 4 4 1 7843.50 8130.41 145.11 o 5 4 1 111.19 131.55 28.02 o 6 4 1 402.18 360.28 44.58 o 7 4 1 9180.31 9603.67 235.66 o 8 4 1 2245.52 2195.28 161.77 o 9 4 1 2946.85 2899.47 195.73 o 10 4 1 372.16 373.06 105.20 o 11 4 1 2392.75 2530.33 210.43 o -10 5 1 2.98 -1.32 63.51 o -9 5 1 1987.89 2274.99 179.16 o -8 5 1 1103.44 1180.60 267.90 o -7 5 1 7929.03 8373.25 224.92 o -6 5 1 1195.01 1058.91 80.14 o -5 5 1 1316.63 1397.25 110.83 o -4 5 1 2176.91 2097.20 74.35 o -3 5 1 44991.22 46067.06 552.87 o -2 5 1 684.76 657.52 39.89 o -1 5 1 463.14 560.76 34.60 o 0 5 1 5764.79 6307.40 107.75 o 1 5 1 61904.68 62643.02 561.01 o 2 5 1 7339.77 7342.56 144.46 o 3 5 1 1047.33 931.56 53.35 o 4 5 1 570.82 525.96 44.43 o 5 5 1 15585.38 15852.36 306.15 o 6 5 1 5734.05 5748.30 140.58 o 7 5 1 6153.12 5743.32 247.46 o 8 5 1 30.40 13.46 49.37 o 9 5 1 3892.20 4095.52 236.76 o 10 5 1 1655.63 1780.50 245.10 o -10 6 1 4213.31 4442.02 291.77 o -9 6 1 1014.11 836.91 195.76 o -8 6 1 31.81 20.27 51.04 o -7 6 1 346.86 290.67 84.31 o -6 6 1 20537.51 21137.61 495.72 o -5 6 1 1664.95 1696.55 101.80 o -4 6 1 1144.28 1137.50 82.57 o -3 6 1 442.42 360.99 40.59 o -2 6 1 22267.01 22426.58 264.42 o -1 6 1 12240.48 12054.59 168.24 o 0 6 1 4448.76 4273.56 95.82 o 1 6 1 1848.25 1816.88 72.56 o 2 6 1 8378.19 8081.26 164.93 o 3 6 1 14069.13 14005.02 254.57 o 4 6 1 18624.33 18592.26 337.13 o 5 6 1 161.73 187.17 43.95 o 6 6 1 711.42 718.94 110.52 o 7 6 1 3674.02 3802.01 215.07 o 8 6 1 5427.11 5715.74 391.38 o 9 6 1 163.79 6.88 60.16 o 10 6 1 188.43 68.69 144.02 o -8 7 1 8771.99 8798.20 509.40 o -7 7 1 42.30 37.31 57.61 o -6 7 1 4707.20 4555.06 180.61 o -5 7 1 2193.38 2405.67 156.14 o -4 7 1 11470.32 11276.05 279.62 o -3 7 1 3358.16 3016.03 143.62 o -2 7 1 7628.03 7852.44 186.65 o -1 7 1 175.39 176.86 29.31 o 0 7 1 6303.06 6221.38 148.20 o 1 7 1 2233.53 2273.73 88.51 o 2 7 1 25024.44 25087.96 463.09 o 3 7 1 493.75 521.32 62.79 o 4 7 1 4562.74 4355.79 166.81 o 5 7 1 9.03 60.54 52.51 o 6 7 1 17055.86 17267.92 503.27 o 7 7 1 462.20 347.66 94.76 o 8 7 1 1761.69 1821.30 239.50 o 9 7 1 2.89 -2.62 61.07 o -7 8 1 1623.89 1808.90 176.53 o -6 8 1 7027.58 7106.52 313.02 o -5 8 1 5041.71 4729.92 194.47 o -4 8 1 96.18 72.38 47.42 o -3 8 1 121.33 130.77 59.55 o -2 8 1 5927.69 5566.54 238.32 o -1 8 1 17387.73 17634.39 283.60 o 0 8 1 2385.85 2364.81 107.90 o 1 8 1 470.88 445.30 55.46 o 2 8 1 1858.34 1779.76 128.18 o 3 8 1 9488.48 8913.71 573.61 o 4 8 1 6067.99 5509.02 221.83 o 5 8 1 1498.78 1346.21 144.09 o 6 8 1 2465.43 2245.93 183.68 o 7 8 1 2381.98 2176.90 201.49 o -8 9 1 75.83 2.83 53.64 o -6 9 1 529.17 508.55 136.82 o -5 9 1 428.10 320.94 96.18 o -4 9 1 37.28 66.66 54.21 o -3 9 1 14090.04 14129.15 460.94 o -2 9 1 1052.91 1043.77 146.44 o -1 9 1 23.48 41.89 37.69 o 0 9 1 5.90 46.27 38.07 o 1 9 1 19076.62 20530.46 395.44 o 2 9 1 492.76 388.90 84.86 o 3 9 1 16.19 25.59 49.65 o 4 9 1 13.26 52.07 69.16 o 5 9 1 9076.98 9612.43 374.34 o 6 9 1 52.86 71.59 75.62 o 8 9 1 81.96 6.49 57.85 o -7 10 1 137.95 45.83 82.81 o -6 10 1 2933.43 2747.76 228.10 o -5 10 1 4753.98 4487.51 275.61 o -4 10 1 566.05 547.81 130.22 o -3 10 1 6.21 64.14 59.82 o -2 10 1 2568.30 2668.53 172.50 o -1 10 1 12835.53 13454.73 327.58 o 0 10 1 3097.72 3114.12 164.37 o 1 10 1 139.10 155.55 74.39 o 2 10 1 741.07 682.66 110.42 o 3 10 1 7602.40 7516.19 341.41 o 4 10 1 6063.23 5935.54 309.45 o 5 10 1 87.46 50.45 105.35 o 6 10 1 89.20 4.39 74.41 o 7 10 1 2046.97 1885.04 296.30 o -6 11 1 314.35 181.25 209.23 o -5 11 1 189.09 265.78 113.12 o -4 11 1 7479.54 7587.93 370.74 o -3 11 1 434.56 419.30 99.99 o -2 11 1 737.77 763.76 125.70 o -1 11 1 3.59 -42.22 52.88 o 0 11 1 4755.18 4749.87 208.59 o 1 11 1 670.01 567.93 113.77 o 2 11 1 5351.62 5157.12 250.75 o 3 11 1 285.90 540.82 133.79 o 4 11 1 2079.10 2088.58 212.34 o 5 11 1 1369.41 1429.44 207.34 o 6 11 1 5200.18 5212.84 327.56 o -4 12 1 924.74 1061.23 193.68 o -3 12 1 39.53 14.42 95.38 o -2 12 1 2204.16 2408.12 202.33 o -1 12 1 1499.91 1518.39 170.18 o 0 12 1 2319.60 2489.13 171.09 o 1 12 1 9.09 -8.94 83.19 o 2 12 1 1055.96 957.16 187.04 o 3 12 1 1897.10 1834.39 220.47 o 4 12 1 6133.87 6057.02 364.16 o -10 0 2 1853.78 1933.54 172.06 o -8 0 2 4128.78 3849.03 242.96 o -6 0 2 16994.05 17566.26 494.73 o -4 0 2 3316.12 3659.14 167.49 o -2 0 2 96686.84 99736.07 1137.02 o 0 0 2 1632.72 1985.44 48.33 o 2 0 2 54979.98 57367.47 1006.27 o 4 0 2 764.58 807.17 56.97 o 6 0 2 19754.60 21336.07 647.42 o 8 0 2 9946.51 10155.91 249.15 o 10 0 2 3045.78 2860.63 267.77 o -11 1 2 18.88 38.60 76.70 o -10 1 2 3739.53 4170.82 207.68 o -9 1 2 6492.14 6573.08 216.04 o -8 1 2 7812.18 7947.15 349.38 o -7 1 2 1011.96 1034.52 87.69 o -6 1 2 5523.96 5470.11 177.50 o -5 1 2 26447.18 27752.11 452.15 o -4 1 2 57366.43 59823.09 1003.06 o -3 1 2 1028.01 960.62 46.58 o -2 1 2 2195.16 2303.38 53.73 o -1 1 2 27752.76 29288.06 240.93 o 0 1 2 32075.97 34669.84 412.74 o 1 1 2 22137.53 22928.72 316.00 o 2 1 2 2099.32 2160.87 59.33 o 3 1 2 4197.93 4130.22 84.83 o 4 1 2 26657.46 27531.63 333.64 o 5 1 2 24006.63 25294.55 304.80 o 6 1 2 2076.75 1943.71 94.97 o 7 1 2 835.03 732.27 56.74 o 8 1 2 7936.32 8240.29 185.54 o 9 1 2 3661.88 3693.43 190.88 o 10 1 2 1712.37 1777.14 156.39 o 11 1 2 160.62 232.84 88.97 o -11 2 2 5308.05 5430.92 240.06 o -10 2 2 15.37 33.33 51.64 o -9 2 2 237.30 278.77 55.46 o -8 2 2 61.32 98.24 32.35 o -7 2 2 29700.82 30840.24 417.66 o -6 2 2 367.02 402.50 44.87 o -5 2 2 2070.41 2075.93 104.16 o -4 2 2 8878.08 9756.92 219.13 o -3 2 2 44861.14 45543.76 507.58 o -2 2 2 733.75 790.48 24.99 o -1 2 2 14654.31 14680.92 144.74 o 0 2 2 1270.35 1277.63 37.24 o 1 2 2 17642.48 18185.74 227.29 o 2 2 2 171.64 240.18 21.72 o 3 2 2 58394.31 61487.18 621.19 o 4 2 2 1102.11 1277.40 54.72 o 5 2 2 6677.11 6435.83 178.67 o 6 2 2 36.36 21.71 21.80 o 7 2 2 22480.59 23637.79 359.90 o 8 2 2 6.67 -14.09 41.58 o 9 2 2 783.99 746.45 170.16 o 10 2 2 16.62 6.40 81.88 o 11 2 2 4747.36 4795.28 384.58 o -11 3 2 132.90 38.04 63.01 o -10 3 2 1575.72 1273.56 141.06 o -9 3 2 9415.84 10085.16 242.13 o -8 3 2 1558.10 1444.92 89.46 o -7 3 2 2161.01 2018.50 80.99 o -6 3 2 543.02 537.50 44.11 o -5 3 2 22866.47 22671.43 327.91 o -4 3 2 8492.76 8717.84 135.92 o -3 3 2 4116.84 4027.67 71.20 o -2 3 2 523.43 485.64 31.90 o -1 3 2 22341.53 22446.64 231.29 o 0 3 2 10882.27 11412.02 144.87 o 1 3 2 21032.49 21624.61 245.20 o 2 3 2 65.97 72.49 17.27 o 3 3 2 24820.65 25330.05 411.09 o 4 3 2 2293.41 2179.59 72.93 o 5 3 2 31428.32 32047.29 401.55 o 6 3 2 508.28 467.52 51.01 o 7 3 2 3984.48 3925.55 175.09 o 8 3 2 1548.14 1499.15 120.60 o 9 3 2 6838.05 7080.81 268.53 o 10 3 2 1202.16 929.99 191.49 o 11 3 2 7.36 120.55 152.55 o -11 4 2 519.95 580.31 133.04 o -10 4 2 3896.80 4063.56 239.12 o -9 4 2 850.47 739.04 120.07 o -8 4 2 5384.53 5315.24 183.98 o -7 4 2 1137.60 1171.55 79.33 o -6 4 2 18536.72 19481.63 311.65 o -5 4 2 122.66 111.75 24.82 o -4 4 2 881.69 881.49 54.39 o -3 4 2 2890.84 2837.38 65.52 o -2 4 2 61402.85 62432.30 516.75 o -1 4 2 625.52 556.93 48.55 o 0 4 2 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