# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Pt(III)2(NH3)4(C4H6NO)2Br2](NO3)2 2003/06/12 17:56:22 012 KENX' _shelx_refln_list_code 4 _shelx_F_calc_maximum 432.24 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.7100 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0092 _cell_length_b 10.1125 _cell_length_c 12.0131 _cell_angle_alpha 80.164 _cell_angle_beta 78.041 _cell_angle_gamma 84.540 _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 0 187.43 207.71 22.61 o 2 0 0 876.75 1015.61 69.25 o 3 0 0 4081.65 4397.40 126.99 o 4 0 0 91294.59 86336.52 680.11 o 5 0 0 198.52 264.93 73.04 o 6 0 0 116.98 40.84 74.04 o 7 0 0 1023.89 1382.53 141.09 o 8 0 0 30761.79 29014.83 546.88 o 9 0 0 37.41 -111.13 111.13 o 10 0 0 21.97 68.00 135.32 o 11 0 0 370.49 328.17 207.24 o 12 0 0 6833.55 7463.46 392.36 o -12 1 0 151.21 -75.91 171.98 o -11 1 0 6566.29 7369.46 546.90 o -10 1 0 434.56 543.43 152.70 o -9 1 0 46.81 45.26 118.58 o -8 1 0 196.13 74.36 114.00 o -7 1 0 20770.78 21124.59 425.85 o -6 1 0 535.98 395.33 85.59 o -5 1 0 32.24 73.98 69.47 o -4 1 0 4.27 48.13 33.40 o -3 1 0 100266.46 97931.23 536.52 o -2 1 0 75.77 171.21 25.67 o -1 1 0 3189.61 3490.91 147.99 o 1 1 0 94659.34 96133.46 441.21 o 2 1 0 1976.38 1993.10 81.48 o 3 1 0 28.56 52.77 39.35 o 4 1 0 207.43 330.36 26.78 o 5 1 0 57975.90 53316.46 1021.38 o 6 1 0 574.45 708.47 99.35 o 7 1 0 279.46 458.87 110.03 o 8 1 0 5.30 0.41 126.35 o 9 1 0 16610.27 17435.59 472.09 o 10 1 0 157.53 150.67 132.71 o 11 1 0 85.80 57.54 144.09 o 12 1 0 80.81 14.19 179.29 o -12 2 0 1371.77 1482.26 223.91 o -11 2 0 186.58 239.36 171.21 o -10 2 0 2137.61 2081.10 389.09 o -9 2 0 126.59 141.58 124.58 o -8 2 0 3421.77 3523.99 205.61 o -7 2 0 259.10 178.64 97.02 o -6 2 0 5315.28 5038.76 228.88 o -5 2 0 698.14 774.76 85.67 o -4 2 0 7488.26 8027.41 132.93 o -3 2 0 117.48 91.49 35.09 o -2 2 0 33858.25 33460.58 781.78 o -1 2 0 1324.40 1206.80 30.98 o 0 2 0 14798.34 14867.70 1207.20 o 1 2 0 7111.80 8029.48 93.45 o 2 2 0 18993.72 19495.79 593.21 o 3 2 0 1054.80 989.93 47.25 o 4 2 0 8108.48 8607.86 121.26 o 5 2 0 90.36 81.32 48.70 o 6 2 0 15106.57 16082.09 708.41 o 7 2 0 5.27 -2.42 86.47 o 8 2 0 2414.78 2156.04 171.35 o 9 2 0 44.80 63.58 125.04 o 10 2 0 4644.60 4604.27 541.61 o 11 2 0 28.70 149.16 195.08 o 12 2 0 902.40 848.71 211.14 o -11 3 0 5914.11 6769.93 354.36 o -10 3 0 7.33 -63.78 131.38 o -9 3 0 324.39 389.83 127.89 o -8 3 0 1287.07 1398.94 155.37 o -7 3 0 18220.50 17972.18 402.38 o -6 3 0 6.71 -50.57 55.52 o -5 3 0 432.40 449.92 59.95 o -4 3 0 469.41 501.64 70.26 o -3 3 0 56290.61 53524.85 1274.60 o -2 3 0 3424.76 3292.64 126.88 o -1 3 0 568.00 601.34 30.11 o 0 3 0 323.95 400.90 24.62 o 1 3 0 36768.38 34618.10 1781.43 o 2 3 0 76.30 130.08 34.14 o 3 3 0 2286.03 2262.58 72.47 o 4 3 0 509.33 410.83 54.69 o 5 3 0 37699.63 37843.16 580.92 o 6 3 0 315.83 324.71 53.53 o 7 3 0 539.50 532.47 108.20 o 8 3 0 336.14 417.75 123.71 o 9 3 0 9583.08 9694.03 351.76 o 10 3 0 97.04 27.38 130.64 o 11 3 0 675.14 484.78 174.37 o 12 3 0 42.20 -77.93 189.10 o -11 4 0 335.73 272.45 174.69 o -10 4 0 11978.90 13015.95 449.39 o -9 4 0 68.25 36.58 127.79 o -8 4 0 140.90 102.87 108.24 o -7 4 0 57.73 12.80 100.88 o -6 4 0 45907.34 45066.88 436.57 o -5 4 0 92.24 84.70 58.45 o -4 4 0 215.88 212.17 54.98 o -3 4 0 12.98 28.58 40.65 o -2 4 0 80732.30 78298.83 520.16 o -1 4 0 682.17 562.87 35.79 o 0 4 0 569.78 630.53 57.16 o 1 4 0 256.45 194.20 34.17 o 2 4 0 113498.56 110618.08 2212.37 o 3 4 0 309.78 272.74 46.70 o 4 4 0 83.44 134.39 47.54 o 5 4 0 730.31 887.07 70.02 o 6 4 0 38887.00 39168.07 1394.24 o 7 4 0 200.13 129.86 98.27 o 8 4 0 22.03 10.02 99.58 o 9 4 0 404.57 324.49 124.49 o 10 4 0 12314.57 11974.44 418.11 o 11 4 0 7.53 104.13 359.75 o 12 4 0 98.79 -24.73 196.40 o -11 5 0 7.66 -56.83 170.79 o -10 5 0 41.06 -150.64 150.64 o -9 5 0 10580.34 11367.35 399.89 o -8 5 0 281.70 214.56 122.70 o -7 5 0 4.05 67.87 101.76 o -6 5 0 8.62 13.97 73.31 o -5 5 0 33904.71 33013.19 367.00 o -4 5 0 85.70 98.52 60.14 o -3 5 0 514.30 496.90 57.52 o -2 5 0 8.64 -2.50 39.71 o -1 5 0 55202.91 55872.46 525.51 o 0 5 0 336.36 227.43 61.59 o 1 5 0 75.06 83.71 30.35 o 2 5 0 404.50 377.83 52.20 o 3 5 0 51340.93 47642.95 472.16 o 4 5 0 601.10 583.84 63.64 o 5 5 0 2.92 16.48 55.09 o 6 5 0 248.54 327.20 70.62 o 7 5 0 22714.76 20822.82 438.72 o 8 5 0 409.23 149.73 107.92 o 9 5 0 1.86 -40.42 112.75 o 10 5 0 151.22 319.78 141.29 o 11 5 0 7260.95 7281.25 503.81 o -10 6 0 933.95 879.15 305.30 o -9 6 0 310.39 350.05 163.54 o -8 6 0 4036.93 4188.95 235.83 o -7 6 0 83.62 18.67 105.97 o -6 6 0 2148.37 2448.99 139.38 o -5 6 0 378.78 310.49 79.38 o -4 6 0 9277.54 9292.14 189.89 o -3 6 0 12.18 54.61 52.12 o -2 6 0 1606.35 1557.74 74.70 o -1 6 0 237.31 253.01 45.57 o 0 6 0 17628.39 16848.55 291.31 o 1 6 0 139.32 155.92 20.32 o 2 6 0 1252.31 1225.81 71.68 o 3 6 0 201.35 264.95 64.38 o 4 6 0 12206.29 11722.98 218.01 o 5 6 0 60.93 41.76 62.51 o 6 6 0 502.31 568.63 86.18 o 7 6 0 2.64 68.50 109.45 o 8 6 0 9767.77 9546.38 349.46 o 9 6 0 140.35 -42.90 129.69 o 10 6 0 770.20 818.68 167.42 o 11 6 0 30.41 -12.13 168.19 o -10 7 0 161.03 54.98 259.57 o -9 7 0 4802.87 5181.94 468.39 o -8 7 0 160.90 32.78 191.38 o -7 7 0 681.50 808.26 146.14 o -6 7 0 849.54 773.00 110.63 o -5 7 0 11112.78 10356.85 309.11 o -4 7 0 374.88 280.23 74.46 o -3 7 0 1017.93 988.01 80.43 o -2 7 0 147.70 182.83 56.25 o -1 7 0 18737.41 19276.35 347.96 o 0 7 0 1250.60 1250.78 110.65 o 1 7 0 1316.10 1518.66 110.36 o 2 7 0 0.22 22.47 44.93 o 3 7 0 10348.53 10311.18 218.15 o 4 7 0 114.42 145.57 72.75 o 5 7 0 1346.17 1446.33 106.72 o 6 7 0 13.41 110.02 78.01 o 7 7 0 7052.17 6213.58 270.14 o 8 7 0 3.47 18.89 123.03 o 9 7 0 1510.81 1308.44 233.67 o 10 7 0 6.18 253.50 160.66 o 11 7 0 2048.55 2276.98 261.13 o -9 8 0 156.90 -19.56 224.15 o -8 8 0 11302.09 10443.18 564.08 o -7 8 0 0.70 -4.76 171.81 o -6 8 0 192.08 200.24 122.18 o -5 8 0 20.55 -96.92 96.92 o -4 8 0 28811.23 29382.58 520.90 o -3 8 0 165.35 249.70 94.38 o -2 8 0 419.09 499.98 129.26 o -1 8 0 19.94 43.66 82.12 o 0 8 0 36795.54 36227.77 507.52 o 1 8 0 62.09 159.86 85.24 o 2 8 0 97.68 187.24 86.17 o 3 8 0 310.35 272.62 88.90 o 4 8 0 20063.34 19428.10 381.15 o 5 8 0 156.17 113.19 93.42 o 6 8 0 589.38 755.98 118.13 o 7 8 0 210.16 254.81 170.23 o 8 8 0 10180.42 9628.51 491.13 o 9 8 0 34.08 27.49 185.56 o 10 8 0 182.67 252.70 225.21 o -9 9 0 1.29 68.20 258.52 o -8 9 0 4.50 151.73 207.76 o -7 9 0 9596.30 9780.27 385.82 o -6 9 0 61.59 121.30 130.02 o -5 9 0 176.71 196.61 125.53 o -4 9 0 5.04 34.45 106.68 o -3 9 0 24884.59 25007.28 568.31 o -2 9 0 97.43 -28.08 94.20 o -1 9 0 123.29 53.48 93.70 o 0 9 0 41.88 49.31 85.45 o 1 9 0 21931.36 22457.40 420.68 o 2 9 0 263.18 42.80 89.49 o 3 9 0 13.53 -41.25 122.91 o 4 9 0 86.10 73.07 88.75 o 5 9 0 19748.25 19937.35 413.55 o 6 9 0 279.27 272.76 114.33 o 7 9 0 3.94 111.55 149.08 o 8 9 0 197.15 168.11 181.86 o 9 9 0 5258.34 5158.15 412.88 o -8 10 0 241.54 327.77 226.27 o -7 10 0 214.64 795.11 244.77 o -6 10 0 4778.43 5001.79 457.29 o -5 10 0 18.85 44.41 169.96 o -4 10 0 229.55 249.88 121.78 o -3 10 0 145.77 152.68 116.93 o -2 10 0 9418.07 9618.18 325.16 o -1 10 0 208.51 352.39 153.58 o 0 10 0 253.34 164.10 102.55 o 1 10 0 354.15 260.14 103.49 o 2 10 0 11474.71 10868.29 321.85 o 3 10 0 184.26 206.32 101.80 o 4 10 0 253.89 282.95 113.93 o 5 10 0 86.69 135.48 102.42 o 6 10 0 6407.65 6266.47 271.25 o 7 10 0 35.45 -155.96 155.96 o 8 10 0 140.32 107.85 196.66 o 9 10 0 86.59 272.26 226.27 o -7 11 0 1753.29 1702.29 307.68 o -6 11 0 280.76 394.38 213.58 o -5 11 0 1253.33 1052.13 207.76 o -4 11 0 82.20 143.34 131.88 o -3 11 0 4306.02 4700.06 259.04 o -2 11 0 355.31 378.65 128.41 o -1 11 0 2040.12 2274.59 179.18 o 0 11 0 2.01 120.11 110.34 o 1 11 0 4073.85 4271.19 228.40 o 2 11 0 88.22 4.38 101.64 o 3 11 0 2935.17 3271.06 268.56 o 4 11 0 5.74 39.89 104.92 o 5 11 0 2697.05 2639.31 197.92 o 6 11 0 24.50 -70.90 128.94 o 7 11 0 1307.23 951.06 236.31 o 8 11 0 9.56 198.78 212.52 o -5 12 0 121.31 365.83 187.12 o -4 12 0 328.22 327.09 159.88 o -3 12 0 2.27 8.23 144.06 o -2 12 0 8068.65 8324.75 343.64 o -1 12 0 231.62 118.75 141.09 o 0 12 0 586.45 609.61 139.35 o 1 12 0 23.58 -95.82 112.58 o 2 12 0 9087.06 9236.47 533.42 o 3 12 0 144.55 107.77 125.77 o 4 12 0 289.94 109.13 122.65 o 5 12 0 37.57 137.20 172.87 o 6 12 0 4127.62 4243.44 258.45 o 7 12 0 89.35 -58.68 206.71 o -3 13 0 115.70 211.92 171.99 o -2 13 0 103.47 235.83 148.27 o -1 13 0 7034.90 7916.27 450.68 o 0 13 0 131.46 50.22 127.76 o 1 13 0 23.78 -127.10 127.10 o 2 13 0 2.25 -78.63 128.31 o 3 13 0 6153.10 6316.48 302.88 o 4 13 0 159.47 165.70 139.44 o 5 13 0 98.10 270.32 148.41 o 0 14 0 3878.07 3941.17 375.35 o 1 14 0 107.22 136.41 158.44 o -4 -13 1 2297.40 2282.01 214.19 o -3 -13 1 280.81 224.43 180.27 o -2 -13 1 590.71 489.33 151.23 o -1 -13 1 340.94 281.90 146.40 o 0 -13 1 2657.68 2558.77 220.77 o 1 -13 1 628.93 751.17 415.53 o 2 -13 1 488.94 559.60 244.77 o 3 -13 1 1.97 -122.05 167.10 o -6 -12 1 225.70 120.10 156.91 o -5 -12 1 18.21 -53.65 123.66 o -4 -12 1 348.98 487.21 135.73 o -3 -12 1 6544.97 6381.91 285.36 o -2 -12 1 196.33 213.99 143.27 o -1 -12 1 20.12 99.66 118.16 o 0 -12 1 252.86 108.07 132.41 o 1 -12 1 8595.99 8623.94 349.16 o 2 -12 1 242.35 197.19 251.91 o 3 -12 1 11.39 -85.95 162.30 o 4 -12 1 26.32 101.63 167.27 o 5 -12 1 4942.46 4469.08 383.81 o -7 -11 1 400.48 274.38 203.01 o -6 -11 1 6132.67 6549.48 298.41 o -5 -11 1 179.94 119.84 116.12 o -4 -11 1 95.66 81.43 101.49 o -3 -11 1 741.14 795.11 140.98 o -2 -11 1 14489.26 14615.51 495.88 o -1 -11 1 115.89 112.77 108.84 o 0 -11 1 563.34 455.41 128.94 o 1 -11 1 384.73 357.93 125.75 o 2 -11 1 13787.79 14397.80 415.92 o 3 -11 1 10.41 98.76 133.45 o 4 -11 1 150.51 -6.73 138.30 o 5 -11 1 190.85 88.01 155.99 o 6 -11 1 7310.63 6556.23 688.58 o 7 -11 1 32.81 -27.49 204.59 o -8 -10 1 75.53 11.10 200.89 o -7 -10 1 556.27 623.82 206.71 o -6 -10 1 194.03 169.06 167.32 o -5 -10 1 6257.42 6266.56 256.57 o -4 -10 1 43.87 10.19 98.83 o -3 -10 1 926.73 826.58 128.46 o -2 -10 1 896.08 764.38 127.84 o -1 -10 1 11846.30 11643.83 334.87 o 0 -10 1 13.11 -20.91 96.88 o 1 -10 1 527.59 417.54 117.02 o 2 -10 1 916.32 1015.17 145.35 o 3 -10 1 11398.63 11106.87 357.93 o 4 -10 1 125.21 162.92 123.14 o 5 -10 1 404.65 609.78 232.61 o 6 -10 1 456.24 401.96 154.84 o 7 -10 1 5987.00 5768.75 460.46 o 8 -10 1 58.79 314.55 233.67 o -9 -9 1 220.92 155.96 218.34 o -8 -9 1 749.85 502.23 220.98 o -7 -9 1 24.83 -63.97 151.20 o -6 -9 1 3054.69 3022.63 189.25 o -5 -9 1 569.43 626.48 121.58 o -4 -9 1 3324.86 3372.46 252.70 o -3 -9 1 108.67 49.95 92.15 o -2 -9 1 5163.50 5397.98 217.36 o -1 -9 1 886.90 780.54 121.02 o 0 -9 1 2143.18 2431.67 162.80 o 1 -9 1 302.89 152.00 101.99 o 2 -9 1 2931.39 3122.89 183.55 o 3 -9 1 926.98 972.96 194.81 o 4 -9 1 3277.93 3158.36 293.41 o 5 -9 1 32.71 -16.24 114.47 o 6 -9 1 1800.62 1841.44 179.79 o 7 -9 1 931.43 1141.38 247.41 o 8 -9 1 1982.36 1626.69 303.98 o 9 -9 1 99.31 -13.22 247.41 o -10 -8 1 278.22 172.34 231.03 o -9 -8 1 5088.25 5144.93 424.52 o -8 -8 1 274.28 315.08 191.38 o -7 -8 1 181.07 121.59 163.36 o -6 -8 1 597.14 672.72 146.17 o -5 -8 1 16308.55 15690.58 657.39 o -4 -8 1 578.62 632.90 105.80 o -3 -8 1 21.36 53.20 83.61 o -2 -8 1 364.56 290.97 87.31 o -1 -8 1 15376.63 14714.02 326.15 o 0 -8 1 211.93 168.41 84.83 o 1 -8 1 14.90 46.03 82.95 o 2 -8 1 5.76 -75.68 75.68 o 3 -8 1 18020.74 18146.11 402.75 o 4 -8 1 1624.85 1734.24 179.48 o 5 -8 1 65.92 79.41 103.90 o 6 -8 1 5.52 -17.81 131.37 o 7 -8 1 7165.94 7339.41 484.78 o 8 -8 1 412.16 510.69 233.67 o 9 -8 1 142.25 90.93 219.39 o -10 -7 1 28.16 47.50 153.67 o -9 -7 1 262.47 205.06 150.39 o -8 -7 1 13432.13 13748.67 423.87 o -7 -7 1 1016.85 939.44 269.35 o -6 -7 1 4.65 56.46 73.78 o -5 -7 1 1292.32 1206.86 118.36 o -4 -7 1 31656.38 31019.71 372.91 o -3 -7 1 357.28 325.21 68.67 o -2 -7 1 469.68 311.66 78.11 o -1 -7 1 343.45 341.30 79.60 o 0 -7 1 47680.71 48312.14 552.52 o 1 -7 1 622.27 747.28 97.52 o 2 -7 1 854.86 800.87 103.30 o 3 -7 1 386.98 253.96 91.01 o 4 -7 1 31023.85 31653.37 524.04 o 5 -7 1 38.00 -89.88 89.88 o 6 -7 1 81.45 111.70 204.59 o 7 -7 1 42.03 161.77 177.63 o 8 -7 1 13291.28 13254.60 637.04 o 9 -7 1 3.49 53.92 200.36 o 10 -7 1 60.97 208.82 237.90 o -11 -6 1 4273.12 4318.68 315.63 o -10 -6 1 490.67 346.79 160.24 o -9 -6 1 269.71 150.39 129.28 o -8 -6 1 412.93 379.90 241.33 o -7 -6 1 18855.88 17991.74 421.02 o -6 -6 1 121.58 131.09 78.38 o -5 -6 1 752.55 605.60 78.10 o -4 -6 1 216.75 221.39 65.09 o -3 -6 1 28454.77 28027.34 380.92 o -2 -6 1 443.20 380.24 106.00 o -1 -6 1 1136.72 1089.63 90.86 o 0 -6 1 1532.55 1336.03 99.93 o 1 -6 1 47401.53 47192.14 524.80 o 2 -6 1 1344.99 1434.14 82.10 o 3 -6 1 25.28 91.39 60.33 o 4 -6 1 671.82 725.02 83.91 o 5 -6 1 29865.40 30192.23 493.60 o 6 -6 1 773.05 650.39 96.06 o 7 -6 1 196.12 71.98 107.47 o 8 -6 1 287.84 324.53 136.05 o 9 -6 1 11293.88 11554.28 401.46 o 10 -6 1 172.01 263.38 172.17 o -11 -5 1 54.21 168.28 168.82 o -10 -5 1 2675.21 2493.41 226.09 o -9 -5 1 0.03 1.12 113.33 o -8 -5 1 3836.21 3479.91 214.00 o -7 -5 1 191.28 88.18 99.58 o -6 -5 1 5261.57 5643.69 166.15 o -5 -5 1 17.32 3.60 55.97 o -4 -5 1 4411.91 4306.93 122.61 o -3 -5 1 2592.90 2601.56 95.64 o -2 -5 1 12731.53 12448.36 176.47 o -1 -5 1 539.08 553.65 58.78 o 0 -5 1 3358.37 3372.47 178.42 o 1 -5 1 4956.85 5343.72 329.71 o 2 -5 1 10378.47 10665.41 171.26 o 3 -5 1 163.20 146.00 53.46 o 4 -5 1 1909.18 1933.20 98.07 o 5 -5 1 1151.18 1008.53 100.65 o 6 -5 1 10438.15 10306.12 227.62 o 7 -5 1 330.08 247.85 134.28 o 8 -5 1 1296.78 1410.61 166.38 o 9 -5 1 1010.18 1002.50 167.28 o 10 -5 1 3593.10 3758.53 267.46 o 11 -5 1 204.30 76.39 187.99 o -11 -4 1 4857.77 4390.48 297.15 o -10 -4 1 267.04 154.75 144.95 o -9 -4 1 490.91 452.02 183.45 o -8 -4 1 1151.96 1240.31 146.97 o -7 -4 1 14129.08 12986.95 335.22 o -6 -4 1 220.46 185.86 62.75 o -5 -4 1 814.44 821.96 68.26 o 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