# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [PtBr4(bipy)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 288.77 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7833 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 8.3146 _cell_length_b 6.9010 _cell_length_c 12.5873 _cell_angle_alpha 90.000 _cell_angle_beta 102.940 _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 -16 3142.37 2844.86 282.09 o 1 0 -15 6927.91 7112.30 434.75 o 1 1 -15 1932.27 1826.18 154.53 o 2 1 -15 3229.43 3178.18 277.79 o 3 1 -15 2725.12 2515.84 253.31 o 2 2 -15 893.06 877.48 158.84 o 3 2 -15 939.69 963.43 169.24 o 4 2 -15 1436.44 1483.90 208.73 o 5 2 -15 3727.14 4009.98 382.20 o 3 3 -15 603.02 175.23 232.51 o 0 0 -14 6031.69 6256.25 381.65 o 2 0 -14 10927.30 9954.81 528.52 o 4 0 -14 2081.89 2005.23 232.74 o -1 1 -14 912.39 786.68 311.19 o 0 1 -14 1304.48 1347.91 156.05 o 1 1 -14 6233.46 6434.88 279.26 o 2 1 -14 1938.29 1930.74 153.98 o 3 1 -14 1980.32 1875.64 155.57 o 4 1 -14 3315.70 3464.33 298.52 o 6 1 -14 691.55 682.28 197.16 o 7 1 -14 2347.35 2192.45 296.40 o -2 2 -14 5291.96 5154.15 664.45 o -1 2 -14 2891.81 2828.36 472.45 o 0 2 -14 2441.75 2038.23 382.59 o 1 2 -14 473.48 453.19 105.30 o 2 2 -14 320.29 252.50 75.61 o 3 2 -14 2918.71 2927.13 262.54 o 4 2 -14 2620.81 2677.81 262.85 o 5 2 -14 791.84 952.95 214.29 o 6 2 -14 3871.12 3798.12 383.84 o -1 3 -14 2574.21 2205.12 419.11 o 0 3 -14 2117.53 2115.58 395.96 o 1 3 -14 90.65 69.84 157.74 o 2 3 -14 91.97 74.25 69.47 o 3 3 -14 2508.68 2622.36 248.46 o 4 3 -14 3942.05 3868.02 262.35 o 5 3 -14 683.48 848.99 142.91 o 1 4 -14 3235.22 3451.82 471.67 o 2 4 -14 1112.31 1115.08 293.12 o 3 4 -14 1660.11 1790.39 218.51 o 1 0 -13 12766.06 12562.31 587.10 o 3 0 -13 1077.99 1173.73 166.74 o 5 0 -13 7021.77 6844.99 448.05 o 7 0 -13 4010.49 3988.87 377.35 o -2 1 -13 1944.13 2058.72 417.08 o -1 1 -13 737.98 916.11 133.16 o 0 1 -13 5703.34 5491.48 229.50 o 1 1 -13 149.69 146.53 56.04 o 2 1 -13 3015.26 2590.41 170.15 o 3 1 -13 3034.33 2793.61 183.20 o 4 1 -13 1836.17 1826.06 152.78 o 5 1 -13 368.41 393.05 97.60 o 6 1 -13 4498.69 3933.26 367.81 o 7 1 -13 720.48 729.28 143.84 o -3 2 -13 3393.86 3686.29 561.92 o -2 2 -13 3188.48 3212.04 497.32 o -1 2 -13 4245.41 3786.86 512.10 o 0 2 -13 609.64 683.73 108.92 o 1 2 -13 823.93 848.62 98.76 o 2 2 -13 2126.08 2194.75 145.88 o 3 2 -13 2635.03 2405.90 172.76 o 4 2 -13 2170.23 2135.45 178.55 o 5 2 -13 1139.18 1316.16 146.61 o 6 2 -13 1322.22 1464.89 242.83 o 7 2 -13 2090.93 2497.93 319.24 o -3 3 -13 4093.58 3625.99 548.93 o -2 3 -13 2501.25 2581.22 439.21 o -1 3 -13 3554.46 3051.40 459.86 o 0 3 -13 179.18 221.80 184.10 o 1 3 -13 795.10 861.68 250.18 o 2 3 -13 1563.49 1582.62 127.86 o 3 3 -13 3887.83 3750.61 197.16 o 4 3 -13 2312.60 2572.65 196.16 o 5 3 -13 1601.25 1927.48 179.58 o 6 3 -13 783.64 789.73 217.42 o -1 4 -13 529.27 667.89 269.89 o 0 4 -13 2184.72 2242.04 380.24 o 1 4 -13 9.51 33.32 125.99 o 2 4 -13 2129.75 1980.67 334.73 o 3 4 -13 1811.82 2205.70 194.57 o 4 4 -13 3873.41 4132.31 311.22 o 5 4 -13 451.68 481.29 123.08 o 2 5 -13 577.56 647.94 240.33 o 3 5 -13 792.20 689.71 236.89 o 0 0 -12 10189.62 10357.28 984.98 o 2 0 -12 213.44 115.98 75.24 o 4 0 -12 8549.16 8288.85 469.79 o 6 0 -12 13056.88 13077.38 684.23 o 8 0 -12 1155.47 1154.80 261.92 o -2 1 -12 1908.91 1827.31 368.98 o -1 1 -12 5435.66 5053.93 276.54 o 0 1 -12 1632.45 1663.73 117.26 o 1 1 -12 6441.32 5898.26 327.92 o 2 1 -12 605.02 641.54 85.90 o 3 1 -12 1336.11 1390.03 123.24 o 4 1 -12 1945.61 1994.69 153.07 o 5 1 -12 7371.25 7064.68 322.76 o 6 1 -12 1680.10 1788.25 171.60 o 7 1 -12 2941.29 3197.59 238.86 o 8 1 -12 2175.36 2180.67 218.80 o -4 2 -12 1712.10 1532.23 389.24 o -3 2 -12 2099.53 2093.13 412.62 o -2 2 -12 2277.50 2160.23 393.07 o -1 2 -12 698.65 721.30 256.05 o 0 2 -12 2285.66 2096.48 161.34 o 1 2 -12 2067.78 2027.74 129.43 o 2 2 -12 7727.63 7385.86 266.54 o 3 2 -12 5545.32 5633.24 231.02 o 4 2 -12 2192.55 2086.24 164.24 o 5 2 -12 1128.41 1145.83 204.75 o 6 2 -12 753.39 950.76 146.71 o 7 2 -12 2351.17 1888.70 277.95 o 8 2 -12 3648.42 3941.40 220.09 o -4 3 -12 2318.26 2170.40 442.10 o -3 3 -12 1290.20 1172.71 326.83 o -2 3 -12 2028.69 1770.92 350.99 o -1 3 -12 601.33 567.39 238.14 o 0 3 -12 1638.63 1745.97 313.61 o 1 3 -12 151.38 224.61 74.18 o 2 3 -12 8661.67 8496.50 299.44 o 3 3 -12 6241.22 6584.91 259.69 o 4 3 -12 2453.86 2393.15 155.76 o 5 3 -12 167.31 111.24 76.09 o 6 3 -12 307.85 218.23 68.95 o 7 3 -12 1755.20 1782.76 224.26 o -3 4 -12 4076.82 3194.83 487.86 o -2 4 -12 653.11 667.65 273.96 o -1 4 -12 1853.97 1507.67 319.16 o 0 4 -12 1438.92 1529.73 306.65 o 1 4 -12 3062.84 3459.17 413.25 o 2 4 -12 371.07 442.62 101.32 o 3 4 -12 3107.60 3403.00 221.56 o 4 4 -12 1305.42 1355.68 140.34 o 5 4 -12 5246.84 5713.04 306.64 o 6 4 -12 735.43 1025.68 263.24 o -1 5 -12 282.07 548.86 247.68 o 1 5 -12 455.52 443.43 203.89 o 2 5 -12 341.15 380.01 186.52 o 3 5 -12 8.24 -11.00 59.34 o 4 5 -12 4298.68 4201.33 268.99 o 5 5 -12 347.04 286.82 102.22 o -1 0 -11 10797.88 10262.09 487.86 o 1 0 -11 912.38 749.28 109.60 o 3 0 -11 2157.76 1946.57 194.58 o 5 0 -11 26862.34 27354.22 1103.34 o 7 0 -11 2157.53 2118.55 268.72 o 9 0 -11 2288.57 2846.81 376.33 o -3 1 -11 3695.61 4011.00 543.30 o -2 1 -11 5278.69 4466.24 570.29 o -1 1 -11 5735.71 5419.98 269.97 o 0 1 -11 8264.58 7532.39 257.64 o 1 1 -11 589.55 754.18 81.03 o 2 1 -11 2238.51 2144.83 127.40 o 3 1 -11 4163.11 3902.29 198.14 o 4 1 -11 7234.60 7342.08 302.68 o 5 1 -11 1627.36 1628.75 144.25 o 6 1 -11 3591.59 3779.45 237.06 o 7 1 -11 5636.68 5634.44 237.11 o 8 1 -11 2410.04 2604.06 226.08 o 9 1 -11 477.41 602.15 161.55 o -4 2 -11 1234.80 1145.42 351.31 o -3 2 -11 554.73 458.61 238.53 o -2 2 -11 1900.11 1873.68 344.89 o -1 2 -11 2955.79 2291.31 364.68 o 0 2 -11 2983.27 2661.43 178.12 o 1 2 -11 9116.16 9213.98 293.05 o 2 2 -11 6866.77 6843.33 262.78 o 3 2 -11 9562.62 9828.11 319.76 o 4 2 -11 774.54 863.83 95.28 o 5 2 -11 124.24 130.86 65.38 o 6 2 -11 1457.37 1441.47 116.95 o 7 2 -11 3847.08 3490.24 507.42 o 8 2 -11 1782.57 1959.10 154.99 o -5 3 -11 4376.38 4235.85 615.18 o -4 3 -11 1156.03 1108.97 339.57 o -3 3 -11 378.61 325.58 209.28 o -2 3 -11 1147.03 1103.81 265.59 o -1 3 -11 1203.07 1073.63 257.85 o 0 3 -11 962.63 981.50 236.58 o 1 3 -11 11482.08 11311.23 430.38 o 2 3 -11 5307.93 5586.12 223.54 o 3 3 -11 6705.25 6586.66 256.93 o 4 3 -11 197.81 211.90 64.17 o 5 3 -11 95.28 110.86 47.00 o 6 3 -11 1686.25 1595.80 126.27 o 7 3 -11 2902.18 2766.50 237.08 o 8 3 -11 1865.67 1907.38 191.34 o -4 4 -11 4178.04 3623.02 545.96 o -3 4 -11 2524.58 2036.59 373.99 o -2 4 -11 2258.97 2185.34 372.81 o -1 4 -11 3113.32 3277.19 421.38 o 0 4 -11 4406.74 4448.02 476.44 o 1 4 -11 515.77 595.00 195.20 o 2 4 -11 2869.14 3195.19 202.27 o 3 4 -11 2743.06 2717.44 190.47 o 4 4 -11 4525.29 4534.24 217.90 o 5 4 -11 779.97 741.13 87.46 o 6 4 -11 2706.08 2914.38 349.59 o 7 4 -11 3140.77 2754.76 361.47 o -2 5 -11 311.55 238.45 194.27 o 0 5 -11 100.94 173.46 145.93 o 1 5 -11 805.66 712.78 216.95 o 2 5 -11 32.13 -10.01 93.14 o 3 5 -11 1736.66 1972.75 170.39 o 4 5 -11 240.90 370.21 103.92 o 6 5 -11 220.14 51.81 56.72 o -1 6 -11 2182.20 2130.12 379.30 o 1 6 -11 163.51 209.59 158.84 o 2 6 -11 972.37 1088.80 253.23 o 3 6 -11 1119.17 1247.01 267.08 o 0 0 -10 3202.59 2993.48 188.24 o 2 0 -10 1064.86 1010.59 115.81 o 4 0 -10 21080.42 21030.25 844.87 o 6 0 -10 4680.46 4896.39 237.16 o 8 0 -10 3637.12 3664.00 371.01 o -3 1 -10 8162.77 7754.69 778.39 o -2 1 -10 5084.64 4759.99 552.69 o -1 1 -10 4558.81 4310.94 220.40 o 0 1 -10 5883.73 5728.79 208.78 o 1 1 -10 5712.78 5391.76 200.05 o 2 1 -10 4389.26 4360.99 176.08 o 3 1 -10 7649.59 7796.95 255.00 o 4 1 -10 229.82 213.08 66.05 o 5 1 -10 8479.43 8684.23 277.33 o 6 1 -10 2836.60 2765.11 149.96 o 7 1 -10 1214.18 1149.80 108.73 o 8 1 -10 463.05 675.03 99.03 o 9 1 -10 4881.10 4869.40 617.37 o -4 2 -10 2615.05 2405.57 432.02 o -3 2 -10 1078.81 1260.93 292.65 o -2 2 -10 940.43 740.93 246.82 o -1 2 -10 5512.52 4943.30 333.44 o 0 2 -10 7698.42 7559.39 305.79 o 1 2 -10 3879.53 3960.55 166.99 o 2 2 -10 11852.30 12038.70 348.77 o 3 2 -10 2333.60 2251.85 128.74 o 4 2 -10 3027.61 3118.28 156.86 o 5 2 -10 1646.18 1542.43 96.93 o 6 2 -10 2111.19 2126.19 134.70 o 7 2 -10 5041.53 4917.29 222.63 o 8 2 -10 2488.11 2625.83 170.95 o 9 2 -10 593.76 611.65 114.13 o -5 3 -10 2268.84 1842.01 402.77 o -4 3 -10 1567.90 1311.30 330.11 o -3 3 -10 529.65 585.22 236.81 o -2 3 -10 429.88 585.38 219.61 o -1 3 -10 4801.35 5097.30 505.45 o 0 3 -10 7337.07 7587.11 300.88 o 1 3 -10 1538.37 1668.28 138.39 o 2 3 -10 11525.23 11687.10 349.82 o 3 3 -10 1865.66 2156.32 131.38 o 4 3 -10 1891.79 1863.15 107.50 o 5 3 -10 29.62 7.73 34.57 o 6 3 -10 3593.89 3476.15 182.09 o 7 3 -10 6133.17 5840.94 310.16 o 8 3 -10 2434.38 2510.23 175.39 o -4 4 -10 1969.22 1877.52 378.13 o -3 4 -10 4863.51 4293.95 531.18 o -2 4 -10 1082.64 1099.75 258.71 o -1 4 -10 3248.82 3173.72 396.12 o 0 4 -10 3022.56 2977.97 367.03 o 1 4 -10 7796.47 8198.35 403.70 o 2 4 -10 1967.10 2104.88 153.67 o 3 4 -10 2176.98 2253.44 167.30 o 4 4 -10 8.36 6.04 33.21 o 5 4 -10 5325.33 5505.55 210.06 o 6 4 -10 1656.29 1654.22 135.96 o 7 4 -10 2638.83 2650.83 345.83 o 8 4 -10 135.78 33.52 54.61 o -3 5 -10 86.15 150.00 168.85 o -2 5 -10 6975.10 6397.10 632.23 o -1 5 -10 461.04 528.68 208.81 o 0 5 -10 2488.48 2789.33 363.51 o 1 5 -10 115.52 129.67 121.85 o 2 5 -10 784.91 823.96 112.55 o 3 5 -10 279.74 376.48 94.83 o 4 5 -10 9498.27 9642.38 423.25 o 5 5 -10 544.02 373.00 104.40 o 6 5 -10 2725.87 2279.89 337.54 o 7 5 -10 141.55 21.60 35.88 o -2 6 -10 2384.09 1861.87 356.47 o -1 6 -10 1613.23 1853.97 335.90 o 0 6 -10 949.23 985.80 249.40 o 1 6 -10 1033.31 1090.21 240.49 o 2 6 -10 835.20 864.97 221.25 o 4 6 -10 213.31 355.12 111.23 o 5 6 -10 3377.46 3289.85 268.95 o -1 0 -9 2808.82 2693.60 169.79 o 1 0 -9 17614.28 17030.68 691.39 o 3 0 -9 8105.13 7775.26 403.47 o 5 0 -9 2756.47 2902.04 160.04 o 7 0 -9 1953.47 1723.52 259.92 o 9 0 -9 14750.08 14914.07 828.99 o -3 1 -9 459.93 434.67 222.42 o -2 1 -9 3697.61 3244.34 434.13 o -1 1 -9 5764.92 5525.95 248.67 o 0 1 -9 5313.05 5031.20 272.62 o 1 1 -9 1652.52 1642.21 97.27 o 2 1 -9 8432.34 8113.28 251.74 o 3 1 -9 2293.04 2294.94 120.64 o 4 1 -9 11945.05 11903.94 288.67 o 5 1 -9 134.68 178.03 45.68 o 6 1 -9 1548.64 1488.79 108.15 o 7 1 -9 3735.26 4057.23 190.71 o 8 1 -9 5387.04 5352.42 237.21 o 9 1 -9 321.44 514.35 142.38 o -5 2 -9 3575.59 3769.89 547.29 o -4 2 -9 137.83 119.27 143.98 o -3 2 -9 934.71 862.78 270.28 o -2 2 -9 4088.90 3852.40 455.01 o -1 2 -9 5112.88 4827.04 221.48 o 0 2 -9 2802.77 2755.88 157.97 o 1 2 -9 3430.30 3598.77 151.41 o 2 2 -9 4823.07 4816.23 179.52 o 3 2 -9 5818.71 5781.64 208.04 o 4 2 -9 4591.83 4642.65 160.39 o 5 2 -9 5395.01 5332.06 251.71 o 6 2 -9 5924.14 5885.20 227.14 o 7 2 -9 4657.45 4770.37 214.63 o 8 2 -9 476.69 448.61 120.28 o 9 2 -9 305.13 320.81 91.12 o -4 3 -9 50.32 -24.40 115.82 o -3 3 -9 867.55 750.32 251.20 o -2 3 -9 3440.71 3167.15 393.30 o -1 3 -9 5928.99 5969.31 521.80 o 0 3 -9 4242.53 4396.64 266.88 o 1 3 -9 3097.08 3306.62 176.85 o 2 3 -9 1558.75 1677.26 108.83 o 3 3 -9 2466.99 2400.70 136.00 o 4 3 -9 926.25 964.79 77.41 o 5 3 -9 7972.47 7882.62 270.95 o 6 3 -9 5630.92 5459.86 226.77 o 7 3 -9 3421.37 3459.70 187.85 o 8 3 -9 811.58 778.11 110.01 o 9 3 -9 129.19 140.25 81.92 o -3 4 -9 374.08 164.23 148.98 o -2 4 -9 3190.67 3054.84 390.72 o -1 4 -9 3771.92 3859.83 413.95 o 0 4 -9 8200.12 7882.79 609.08 o 1 4 -9 2130.46 2131.73 142.72 o 2 4 -9 4773.14 4885.01 347.40 o 3 4 -9 1614.05 1728.94 121.69 o 4 4 -9 4357.66 4314.84 171.01 o 5 4 -9 46.49 23.13 41.77 o 6 4 -9 3634.09 3427.35 185.04 o 7 4 -9 2328.86 2196.02 194.98 o -4 5 -9 18.75 -55.45 55.45 o -2 5 -9 888.38 1246.07 269.58 o -1 5 -9 1698.21 1423.21 261.21 o 0 5 -9 115.55 132.40 118.48 o 1 5 -9 8293.86 8203.29 638.33 o 2 5 -9 489.92 547.17 98.03 o 3 5 -9 4293.92 4309.77 245.29 o 4 5 -9 303.31 352.82 73.70 o 5 5 -9 2400.56 2492.86 184.17 o 6 5 -9 109.41 94.41 53.68 o -1 6 -9 1520.78 1477.33 290.77 o 0 6 -9 559.65 678.52 213.19 o 1 6 -9 351.49 265.59 150.94 o 2 6 -9 4655.79 4669.19 476.98 o 3 6 -9 1238.47 1347.34 148.53 o 4 6 -9 5449.53 5394.37 247.88 o 5 6 -9 21.57 47.12 69.27 o 0 7 -9 583.17 618.70 226.17 o 1 7 -9 1041.36 1288.93 271.38 o 0 0 -8 23340.67 21823.79 673.05 o 2 0 -8 28302.41 27531.77 800.58 o 4 0 -8 2708.05 2810.50 118.88 o 6 0 -8 144.42 178.37 53.90 o 8 0 -8 20397.15 20511.35 950.45 o 10 0 -8 5488.75 5593.99 504.20 o -3 1 -8 7184.23 6891.05 670.62 o -2 1 -8 2155.17 2021.18 326.12 o -1 1 -8 3002.52 2920.26 158.67 o 0 1 -8 4372.56 4305.58 156.62 o 1 1 -8 16751.11 16225.77 423.07 o 2 1 -8 5721.76 5728.15 192.81 o 3 1 -8 8635.17 8330.46 353.06 o 4 1 -8 8794.12 8907.30 230.22 o 5 1 -8 7132.27 6929.20 189.05 o 6 1 -8 8429.25 8630.55 277.01 o 7 1 -8 4516.44 4464.46 204.46 o 8 1 -8 1399.06 1503.14 127.36 o 9 1 -8 5535.52 5708.80 261.63 o 10 1 -8 2351.10 2107.66 348.96 o -5 2 -8 1562.17 1217.29 310.56 o -4 2 -8 2886.97 2471.18 402.45 o -3 2 -8 2235.17 2021.18 335.82 o -2 2 -8 11707.29 11088.29 422.40 o -1 2 -8 8566.66 8193.21 304.49 o 0 2 -8 2864.49 2826.91 156.48 o 1 2 -8 3997.23 4007.01 156.72 o 2 2 -8 3887.39 3898.59 152.82 o 3 2 -8 8360.92 8547.06 226.88 o 4 2 -8 13705.44 13242.75 352.01 o 5 2 -8 4078.51 3950.43 168.40 o 6 2 -8 11607.88 11519.12 581.67 o 7 2 -8 2601.80 2656.01 155.49 o 8 2 -8 1380.23 1447.98 127.94 o 9 2 -8 276.73 219.62 81.57 o -5 3 -8 308.11 272.24 170.41 o -4 3 -8 2028.22 1816.12 339.11 o -3 3 -8 1715.88 1670.89 294.84 o -2 3 -8 15855.45 15085.19 985.88 o -1 3 -8 7389.62 7335.09 274.80 o 0 3 -8 1976.91 2152.02 130.75 o 1 3 -8 1391.27 1384.57 154.07 o 2 3 -8 1734.62 1734.09 104.29 o 3 3 -8 5272.43 5494.44 177.50 o 4 3 -8 13156.47 12862.30 356.02 o 5 3 -8 1889.07 1890.60 120.90 o 6 3 -8 12065.70 11369.58 435.46 o 7 3 -8 2456.59 2231.57 149.70 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