# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.8408 # #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 11.6424 #_cell_length_b 33.2247 #_cell_length_c 16.3116 #_cell_angle_alpha 90.000 #_cell_angle_beta 93.212 #_cell_angle_gamma 90.000 # data_bm1188 _shelx_title ' PTS1A [(PPh3)(PhCOS)Pt(B10H11)].0.5CH2Cl2 in P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 741.71 _exptl_crystal_F_000 2952.00 _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 133214.19 108110.07 713.69 o 4 0 0 1553.24 1671.36 167.95 o 6 0 0 1087.22 629.93 196.43 o 8 0 0 14086.01 11300.77 650.66 o 10 0 0 3046.03 3146.91 331.72 o 12 0 0 11886.68 8068.42 620.92 o 2 1 0 385.83 703.01 81.25 o 3 1 0 55594.93 61645.88 625.53 o 4 1 0 37479.90 36871.64 575.69 o 5 1 0 110.61 -253.60 343.86 o 6 1 0 27322.59 26195.97 638.51 o 7 1 0 14746.55 15571.41 600.40 o 8 1 0 9562.75 9122.00 627.20 o 9 1 0 1201.49 2107.57 287.32 o 10 1 0 10373.05 10030.66 761.86 o 11 1 0 11352.77 12412.56 808.56 o 12 1 0 9894.14 10105.00 627.83 o 2 2 0 610.15 803.32 87.96 o 3 2 0 2098.68 1460.06 140.94 o 4 2 0 110462.49 113808.93 981.96 o 5 2 0 1955.75 2243.28 184.71 o 6 2 0 6492.05 6464.70 462.39 o 7 2 0 919.22 261.77 480.19 o 8 2 0 10283.70 11547.04 630.97 o 9 2 0 405.52 83.56 589.09 o 10 2 0 5941.95 6955.37 503.44 o 11 2 0 67.27 128.58 680.40 o 12 2 0 26.58 512.86 521.87 o 1 3 0 38227.23 41231.91 343.86 o 2 3 0 4310.26 3731.60 211.30 o 3 3 0 157.78 133.19 142.82 o 4 3 0 407.08 404.59 168.16 o 5 3 0 68803.17 71808.05 859.66 o 6 3 0 66727.88 73378.88 950.96 o 7 3 0 85518.99 91584.34 1168.97 o 8 3 0 15147.37 15416.23 691.29 o 9 3 0 7148.46 8592.80 482.92 o 10 3 0 2513.45 3125.97 338.84 o 11 3 0 49.21 -257.79 669.72 o 12 3 0 141.96 -750.13 750.13 o 0 4 0 85514.43 98146.22 594.95 o 1 4 0 22428.61 23204.24 281.88 o 2 4 0 4804.10 6261.15 248.79 o 3 4 0 124749.53 140462.69 1028.45 o 4 4 0 13972.59 15741.88 462.60 o 5 4 0 55354.67 57902.34 788.04 o 6 4 0 756.55 864.89 212.56 o 7 4 0 440.45 -501.55 501.55 o 8 4 0 7501.19 8029.68 451.71 o 9 4 0 4608.50 5122.55 374.02 o 10 4 0 4221.34 4361.74 354.75 o 11 4 0 8063.57 10385.62 798.51 o 12 4 0 4801.38 5765.04 422.60 o 1 5 0 1060.07 2427.77 183.66 o 2 5 0 81092.49 90595.68 720.60 o 3 5 0 115447.33 132700.03 1013.16 o 4 5 0 4168.67 4143.32 260.72 o 5 5 0 14205.46 15592.35 511.19 o 6 5 0 17474.14 17755.21 592.23 o 7 5 0 13879.94 14424.64 628.25 o 8 5 0 9791.08 11234.18 707.62 o 9 5 0 16456.83 19399.76 797.25 o 10 5 0 1605.42 1893.55 338.84 o 11 5 0 20024.93 24602.73 990.54 o 12 5 0 5622.27 7003.53 501.13 o 0 6 0 83060.73 98752.27 685.00 o 1 6 0 305676.41 333745.81 1717.43 o 2 6 0 73869.64 85584.96 729.40 o 3 6 0 6271.90 6671.61 369.41 o 4 6 0 1707.45 2716.35 183.03 o 5 6 0 299.94 459.67 186.38 o 6 6 0 8.32 307.42 414.23 o 7 6 0 4680.79 3801.76 289.20 o 8 6 0 3445.34 4539.74 348.68 o 9 6 0 8987.52 10382.89 719.77 o 10 6 0 24.67 199.99 452.76 o 11 6 0 764.34 720.39 356.43 o 12 6 0 1375.49 1618.37 384.49 o 1 7 0 30964.61 63590.94 603.33 o 2 7 0 227867.73 263506.72 1545.29 o 3 7 0 7520.16 9847.63 404.59 o 4 7 0 42365.95 51168.33 713.69 o 5 7 0 28452.06 30721.05 633.70 o 6 7 0 11908.67 14325.80 563.12 o 7 7 0 31306.50 35859.31 824.06 o 8 7 0 1163.04 1360.79 282.50 o 9 7 0 6947.93 8338.78 510.77 o 10 7 0 8720.09 10586.03 758.51 o 11 7 0 910.88 1183.21 344.70 o 12 7 0 10568.24 12843.96 951.59 o 0 8 0 45987.63 58453.31 587.21 o 1 8 0 24931.54 39342.96 511.82 o 2 8 0 51210.15 62265.75 679.35 o 3 8 0 69550.83 71343.77 783.85 o 4 8 0 14032.04 15229.85 486.27 o 5 8 0 89557.19 98839.39 1074.52 o 6 8 0 531.74 263.66 466.58 o 7 8 0 4.44 397.26 514.33 o 8 8 0 22.76 -569.82 569.82 o 9 8 0 15873.66 18459.27 806.88 o 10 8 0 3654.85 3939.13 352.87 o 11 8 0 256.42 -726.68 745.73 o 12 8 0 91.59 -357.89 750.13 o 1 9 0 7194.53 14212.71 415.90 o 2 9 0 4408.41 3884.06 267.84 o 3 9 0 2475.83 2261.70 184.29 o 4 9 0 25773.25 31232.87 602.70 o 5 9 0 2404.56 2911.73 221.56 o 6 9 0 109440.32 115533.06 1291.27 o 7 9 0 4526.78 5599.18 406.06 o 8 9 0 58803.92 65290.15 1168.76 o 9 9 0 4631.25 5392.91 405.22 o 10 9 0 24.03 -140.31 684.17 o 11 9 0 3758.44 3766.57 388.89 o 12 9 0 136.11 -758.93 758.93 o 0 10 0 15085.02 20819.19 457.37 o 1 10 0 7351.83 11620.76 413.39 o 2 10 0 25609.42 22138.31 514.33 o 3 10 0 10196.88 10205.52 445.43 o 4 10 0 37656.84 40027.76 682.49 o 5 10 0 18333.16 19052.76 583.02 o 6 10 0 13956.35 17329.68 638.30 o 7 10 0 4022.80 5606.30 420.72 o 8 10 0 327.07 555.37 299.47 o 9 10 0 19873.44 24556.66 902.80 o 10 10 0 2202.77 1669.26 377.79 o 11 10 0 196.69 -215.07 720.60 o 12 10 0 1293.67 391.40 803.32 o 1 11 0 15240.26 35147.09 587.41 o 2 11 0 49467.48 64756.14 767.51 o 3 11 0 385.35 323.34 179.68 o 4 11 0 52582.22 58512.58 819.87 o 5 11 0 15508.36 17467.89 584.90 o 6 11 0 1267.69 1630.73 246.69 o 7 11 0 24686.12 28982.48 819.87 o 8 11 0 2575.90 3058.74 316.85 o 9 11 0 2912.19 4449.06 358.10 o 10 11 0 43500.63 48174.08 1201.63 o 11 11 0 1989.00 2866.50 376.32 o 0 12 0 211710.23 241290.48 1583.40 o 1 12 0 77038.16 92233.74 911.38 o 2 12 0 81232.86 93460.93 950.54 o 3 12 0 7526.75 7706.34 440.40 o 4 12 0 233.35 304.28 400.41 o 5 12 0 5884.28 6986.15 365.85 o 6 12 0 7237.13 6815.48 401.03 o 7 12 0 2589.86 4540.16 346.38 o 8 12 0 3818.39 4966.53 375.69 o 9 12 0 7316.46 8228.62 542.18 o 10 12 0 2708.02 566.89 785.94 o 11 12 0 2601.01 3248.48 381.14 o 1 13 0 31924.11 68954.11 870.34 o 2 13 0 2974.42 8591.96 461.14 o 3 13 0 79001.76 87328.35 982.17 o 4 13 0 48.50 -161.04 426.58 o 5 13 0 2814.81 3171.41 256.12 o 6 13 0 31182.64 34074.87 821.12 o 7 13 0 245.67 283.13 402.29 o 8 13 0 19763.50 22181.87 868.03 o 9 13 0 4912.72 5272.70 366.27 o 10 13 0 138.45 593.91 344.70 o 11 13 0 16055.38 18868.05 986.14 o 0 14 0 19164.61 18117.08 510.14 o 1 14 0 47792.44 62447.11 841.44 o 2 14 0 25.60 -187.85 403.55 o 3 14 0 32929.38 43864.91 751.39 o 4 14 0 56920.69 60826.43 897.98 o 5 14 0 25617.70 28269.41 780.29 o 6 14 0 13089.67 13323.74 700.71 o 7 14 0 2566.34 3506.48 318.31 o 8 14 0 4304.46 4925.28 342.82 o 9 14 0 4679.62 4907.90 363.55 o 10 14 0 4697.53 5587.04 390.14 o 11 14 0 26.09 -762.28 762.28 o 1 15 0 1444.53 19417.36 674.95 o 2 15 0 1333.26 575.69 206.28 o 3 15 0 7400.08 6233.09 346.38 o 4 15 0 1233.54 1877.84 247.74 o 5 15 0 48704.48 49970.88 907.19 o 6 15 0 3458.61 5321.91 347.00 o 7 15 0 74233.11 79152.09 1283.52 o 8 15 0 136.21 120.00 464.07 o 9 15 0 21309.63 23477.53 974.21 o 10 15 0 3098.61 2665.25 379.04 o 11 15 0 788.25 224.29 777.36 o 0 16 0 8153.38 8161.19 472.24 o 1 16 0 20019.49 20606.63 582.60 o 2 16 0 262.82 222.19 429.30 o 3 16 0 30756.11 33126.21 724.16 o 4 16 0 57135.38 61258.04 958.08 o 5 16 0 3014.37 3088.69 280.41 o 6 16 0 2175.40 3068.38 294.65 o 7 16 0 8722.06 10645.50 731.91 o 8 16 0 13656.65 13828.22 818.19 o 9 16 0 43.98 -130.26 714.53 o 10 16 0 8346.78 8114.07 487.73 o 11 16 0 1827.47 2578.97 405.22 o 1 17 0 1069.36 15226.50 620.29 o 2 17 0 2723.96 10290.33 546.16 o 3 17 0 36587.27 42678.98 809.19 o 4 17 0 4122.58 3796.52 274.76 o 5 17 0 30.92 -525.22 525.22 o 6 17 0 4304.55 4023.74 312.03 o 7 17 0 2820.98 2490.81 327.95 o 8 17 0 18510.06 18996.43 891.70 o 9 17 0 16485.25 16895.97 928.56 o 10 17 0 1918.75 1833.66 377.58 o 11 17 0 20594.28 22704.99 1101.95 o 0 18 0 72355.66 78981.84 1008.55 o 1 18 0 30738.91 39716.98 772.33 o 2 18 0 50150.07 54992.49 905.10 o 3 18 0 3973.98 4395.45 313.71 o 4 18 0 487.87 1207.71 267.63 o 5 18 0 22.99 260.10 319.15 o 6 18 0 15.97 -588.04 588.04 o 7 18 0 3450.87 3706.05 352.87 o 8 18 0 16914.01 18584.29 890.44 o 9 18 0 3841.53 4313.36 386.16 o 10 18 0 363.61 1494.19 377.16 o 1 19 0 18289.94 34503.34 861.54 o 2 19 0 14609.30 28517.99 817.35 o 3 19 0 7925.54 9178.75 614.64 o 4 19 0 22547.43 22486.99 786.15 o 5 19 0 7499.79 8470.08 643.75 o 6 19 0 3250.51 3882.80 324.81 o 7 19 0 30500.17 33265.68 1010.65 o 8 19 0 5692.27 5991.00 455.27 o 9 19 0 216.71 186.59 361.66 o 10 19 0 17891.03 18490.48 1018.19 o 0 20 0 3807.26 5016.58 313.92 o 1 20 0 18455.88 22497.25 787.20 o 2 20 0 38238.65 41215.99 901.54 o 3 20 0 4400.31 5918.96 417.79 o 4 20 0 42056.52 43139.70 954.31 o 5 20 0 8203.19 7412.73 482.08 o 6 20 0 20528.75 19859.22 851.28 o 7 20 0 32.31 708.88 348.05 o 8 20 0 5957.88 6408.58 402.71 o 9 20 0 5176.04 6179.48 401.24 o 10 20 0 2298.67 2009.98 408.36 o 1 21 0 4667.69 7223.42 475.17 o 2 21 0 13170.67 20551.14 833.27 o 3 21 0 133.88 1191.37 283.55 o 4 21 0 394.71 612.54 614.64 o 5 21 0 4230.70 4664.76 322.71 o 6 21 0 24170.40 22913.15 914.52 o 7 21 0 13131.29 12989.72 841.86 o 8 21 0 33863.13 34634.01 1103.00 o 9 21 0 8.77 -192.87 773.38 o 10 21 0 212.46 373.18 538.62 o 0 22 0 16725.28 19542.17 762.28 o 1 22 0 317.38 2321.60 290.46 o 2 22 0 8390.65 13267.40 753.69 o 3 22 0 8402.44 9930.55 685.00 o 4 22 0 3911.52 3447.63 316.01 o 5 22 0 25686.54 23654.91 880.18 o 6 22 0 3462.44 3417.69 348.68 o 7 22 0 10.89 221.77 708.04 o 8 22 0 7045.52 8179.62 592.44 o 9 22 0 10493.19 9427.54 628.25 o 1 23 0 4961.92 25887.92 821.33 o 2 23 0 15604.54 18201.27 799.14 o 3 23 0 2232.12 2320.13 314.75 o 4 23 0 18475.97 18354.98 820.08 o 5 23 0 9670.50 7233.68 431.61 o 6 23 0 5243.46 5046.11 355.17 o 7 23 0 5987.17 6576.11 455.69 o 8 23 0 404.99 664.06 712.02 o 9 23 0 6823.05 7141.33 503.86 o 0 24 0 104.29 375.28 579.46 o 1 24 0 62803.63 70202.45 1185.72 o 2 24 0 4074.33 10061.86 743.85 o 3 24 0 2062.27 2233.64 317.48 o 4 24 0 82.28 628.46 650.24 o 5 24 0 374.35 527.31 685.00 o 6 24 0 1175.20 1742.77 345.12 o 7 24 0 7894.37 5306.84 404.59 o 8 24 0 247.14 252.77 522.50 o 9 24 0 7225.21 7373.99 512.02 o 1 25 0 1212.29 10566.97 688.35 o 2 25 0 13533.58 15440.32 780.29 o 3 25 0 8027.40 10004.90 758.30 o 4 25 0 42.03 -34.55 637.67 o 5 25 0 8246.35 7353.89 560.61 o 6 25 0 7403.24 7776.70 554.12 o 7 25 0 7010.63 6026.60 414.23 o 8 25 0 951.78 1503.61 380.09 o 0 26 0 12388.88 10555.66 752.23 o 1 26 0 41.77 -309.31 645.42 o 2 26 0 164.94 3437.37 374.02 o 3 26 0 24787.81 26082.47 918.08 o 4 26 0 322.45 580.29 657.99 o 5 26 0 37491.00 35672.30 1085.20 o 6 26 0 578.51 446.90 532.55 o 7 26 0 5.16 602.07 748.88 o 8 26 0 604.08 717.88 385.54 o 1 27 0 122.93 5038.36 359.36 o 2 27 0 8444.38 10760.89 785.10 o 3 27 0 78.11 1264.25 380.51 o 4 27 0 280.39 1482.04 348.05 o 5 27 0 5580.36 6296.54 469.51 o 6 27 0 27204.86 24623.67 1040.38 o 7 27 0 23240.80 23289.47 1053.58 o 8 27 0 3526.59 4190.64 424.91 o 0 28 0 42.27 -281.88 664.27 o 1 28 0 17303.87 18821.77 857.35 o 2 28 0 5119.18 9222.10 592.65 o 3 28 0 19.40 869.71 337.79 o 4 28 0 16909.94 18071.85 895.26 o 5 28 0 2039.45 1740.67 370.25 o 6 28 0 10946.04 9305.03 653.38 o 7 28 0 4701.74 3507.94 428.47 o 1 29 0 6173.76 7354.52 501.97 o 2 29 0 9456.51 12301.99 851.07 o 3 29 0 4037.74 4464.35 366.27 o 4 29 0 2070.60 2783.78 382.19 o 5 29 0 63.76 447.73 719.14 o 6 29 0 771.65 53.19 792.64 o 7 29 0 4455.91 4352.31 429.93 o 0 30 0 64279.03 51336.07 1252.10 o 1 30 0 887.92 3316.75 373.60 o 2 30 0 8601.01 8886.40 602.70 o 3 30 0 2657.03 3365.54 388.05 o 4 30 0 125.24 404.38 419.04 o 5 30 0 90.07 -737.15 737.15 o 6 30 0 42.82 -492.13 812.75 o 1 31 0 6344.94 5189.14 389.52 o 2 31 0 615.47 1316.19 397.05 o 3 31 0 5933.88 6762.28 482.71 o 4 31 0 5413.74 6968.56 485.43 o 5 31 0 571.60 -259.89 767.72 o 6 31 0 8009.40 7869.05 530.03 o 0 32 0 318.61 -179.47 725.21 o 1 32 0 2300.48 198.32 830.55 o 2 32 0 3662.51 3056.86 385.75 o 3 32 0 1153.23 717.04 412.76 o 4 32 0 19579.04 17753.75 1008.76 o 5 32 0 661.42 -378.63 817.56 o 1 33 0 650.85 -728.35 813.79 o 2 33 0 23.77 430.77 550.14 o 3 33 0 3316.25 4029.39 405.01 o 4 33 0 189.63 -670.34 886.67 o 0 34 0 18367.36 15877.79 967.09 o 1 34 0 3365.06 3571.61 412.13 o 2 34 0 2488.97 3470.46 405.43 o 3 34 0 6651.01 5499.71 464.28 o 1 35 0 5269.65 6642.08 473.70 o 2 35 0 4390.08 2986.29 441.66 o 0 36 0 3791.57 2714.25 416.11 o 0 38 0 1760.63 1023.00 428.47 o -11 0 1 23509.45 22033.81 944.68 o -9 0 1 43499.47 37311.20 935.26 o -7 0 1 22038.02 17147.69 617.36 o -5 0 1 14571.49 13325.20 473.07 o -3 0 1 1013.11 900.07 138.22 o 3 0 1 229393.73 179701.98 1179.02 o 5 0 1 115559.52 97125.73 985.10 o 7 0 1 2592.89 2978.54 238.53 o 9 0 1 6587.36 6276.02 374.44 o 11 0 1 4268.21 3633.18 357.68 o -12 1 1 10527.90 13753.25 929.60 o -11 1 1 64.54 -368.16 681.23 o -10 1 1 4442.32 4495.76 346.38 o -9 1 1 436.88 377.16 583.23 o -8 1 1 9940.25 10296.41 646.68 o -7 1 1 28691.61 24733.82 711.39 o -6 1 1 36968.45 34555.69 682.49 o -5 1 1 87038.45 78335.99 888.77 o -4 1 1 10157.03 9347.75 404.80 o -3 1 1 36440.15 31817.98 473.91 o -2 1 1 5923.51 4723.40 204.39 o 1 1 1 93194.78 72379.34 470.35 o 2 1 1 96590.77 77172.05 597.68 o 3 1 1 7860.17 6788.46 317.90 o 4 1 1 252.68 214.44 163.14 o 5 1 1 1378.83 1533.35 177.80 o 6 1 1 34154.16 29816.38 652.75 o 7 1 1 20567.71 17716.68 636.84 o 8 1 1 4040.84 4566.34 319.57 o 9 1 1 180.96 -418.21 614.43 o 10 1 1 5049.58 4103.32 338.21 o 11 1 1 3760.01 3113.82 358.31 o 12 1 1 2639.36 3256.64 366.90 o -12 2 1 818.35 1141.32 386.16 o -11 2 1 5814.21 5442.54 380.30 o -10 2 1 6841.08 7659.01 527.31 o -9 2 1 124.17 382.81 559.98 o -8 2 1 20187.83 23544.76 793.90 o -7 2 1 21927.73 22523.43 699.87 o -6 2 1 289.11 -231.62 405.85 o -5 2 1 118935.88 121133.08 1123.94 o -4 2 1 11753.60 11169.67 428.68 o -3 2 1 3424.95 4045.10 301.14 o -2 2 1 21889.72 22631.07 327.74 o -1 2 1 79872.42 87102.39 546.16 o 1 2 1 145175.94 145905.64 806.88 o 2 2 1 85431.02 74552.24 596.84 o 3 2 1 1367.07 1583.61 145.96 o 4 2 1 18401.83 15843.65 450.04 o 5 2 1 1925.84 1853.55 179.26 o 6 2 1 33882.56 32210.43 676.63 o 7 2 1 50770.98 44062.80 863.22 o 8 2 1 2458.57 2071.55 273.50 o 9 2 1 43394.32 38018.61 967.72 o 10 2 1 31.07 -475.38 637.05 o 11 2 1 3996.62 4474.40 376.32 o 12 2 1 3345.57 3612.44 396.85 o -12 3 1 3661.25 4806.96 404.80 o -11 3 1 3234.18 3800.08 369.83 o -10 3 1 5110.57 5925.45 422.60 o -9 3 1 3736.42 4866.01 319.78 o -8 3 1 409.27 594.74 272.87 o -7 3 1 977.53 875.99 241.67 o -6 3 1 522.85 490.25 206.07 o -5 3 1 14201.97 15784.18 487.94 o -4 3 1 77265.32 82391.36 838.51 o -3 3 1 104304.09 114509.64 900.28 o -2 3 1 22618.50 24327.14 350.56 o -1 3 1 91429.77 93992.43 602.28 o 1 3 1 28900.42 30020.14 307.63 o 2 3 1 13017.77 15324.51 302.19 o 3 3 1 13.55 392.24 146.80 o 4 3 1 4691.30 5318.98 382.40 o 5 3 1 3807.24 4163.00 282.71 o 6 3 1 11445.00 10675.87 523.96 o 7 3 1 5746.98 6439.15 387.84 o 8 3 1 350.42 332.55 275.80 o 9 3 1 3055.62 3083.67 321.04 o 10 3 1 26740.78 27898.74 960.39 o 11 3 1 12478.69 14719.29 828.24 o 12 3 1 10612.24 12374.66 900.91 o -12 4 1 8736.06 10495.35 632.02 o -11 4 1 4589.94 5409.03 383.86 o -10 4 1 9857.05 11677.93 777.57 o -9 4 1 4899.77 5675.62 379.88 o -8 4 1 2277.82 2727.87 289.62 o -7 4 1 813.35 -598.30 598.30 o -6 4 1 38165.57 42095.12 767.09 o -5 4 1 20567.32 21342.73 543.23 o -4 4 1 40430.07 44141.13 645.00 o -3 4 1 28503.61 32496.07 510.14 o -2 4 1 146408.36 157887.02 999.97 o -1 4 1 119047.82 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