# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ; Bis(tetra-n-butylammonium) bis(5,6-dicyanopyrazine-2,3-dithiolato-S,S')-palladium(II) ; _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.81 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9120 _cell_length_b 10.6353 _cell_length_c 13.2861 _cell_angle_alpha 68.819 _cell_angle_beta 87.745 _cell_angle_gamma 80.156 _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 0 782.18 790.76 28.53 o 2 0 0 4.35 -13.21 18.44 o 3 0 0 511.43 553.57 32.45 o 4 0 0 1762.66 1875.81 52.64 o 5 0 0 916.54 1043.29 51.18 o 6 0 0 96.84 75.00 28.64 o 7 0 0 153.39 227.80 61.75 o 8 0 0 53.39 -44.29 76.05 o 9 0 0 205.30 176.22 81.96 o 10 0 0 65.25 48.02 73.17 o 11 0 0 1.64 49.64 66.05 o 12 0 0 20.56 47.30 100.73 o -11 1 0 0.07 28.08 101.32 o -10 1 0 15.48 43.53 94.30 o -9 1 0 139.30 236.94 93.42 o -8 1 0 756.79 819.39 71.76 o -7 1 0 78.50 98.52 71.10 o -6 1 0 120.60 102.58 38.50 o -5 1 0 1201.69 1130.53 76.64 o -4 1 0 1435.23 1391.13 69.91 o -3 1 0 2224.37 2341.92 74.20 o -2 1 0 280.47 275.82 24.39 o -1 1 0 72.24 60.01 14.41 o 0 1 0 5393.41 5410.41 57.06 o 1 1 0 1107.46 1244.72 35.62 o 2 1 0 8879.97 8443.50 100.88 o 3 1 0 7.06 31.41 32.30 o 4 1 0 1764.86 2235.35 79.82 o 5 1 0 1898.30 1996.04 86.62 o 6 1 0 57.61 -26.01 59.94 o 7 1 0 21.33 55.95 57.42 o 8 1 0 50.29 -74.35 74.35 o 9 1 0 363.69 410.92 60.82 o 10 1 0 189.92 71.61 107.38 o 11 1 0 27.77 -64.52 105.32 o 12 1 0 3.35 -47.15 114.92 o -11 2 0 20.09 6.28 109.23 o -10 2 0 1.08 -69.84 103.39 o -9 2 0 162.54 243.22 59.12 o -8 2 0 181.51 93.42 59.72 o -7 2 0 675.86 522.37 60.60 o -6 2 0 127.33 41.61 66.29 o -5 2 0 533.74 525.76 47.37 o -4 2 0 4519.37 4746.59 124.90 o -3 2 0 3425.17 3429.81 96.74 o -2 2 0 44.67 17.89 36.29 o -1 2 0 5939.06 6244.29 95.63 o 0 2 0 841.06 862.04 39.84 o 1 2 0 2723.13 2822.90 62.97 o 2 2 0 573.22 674.83 41.76 o 3 2 0 1508.97 1804.63 66.96 o 4 2 0 246.52 258.67 30.60 o 5 2 0 840.32 811.34 64.96 o 6 2 0 1290.20 1485.28 91.13 o 7 2 0 422.41 491.69 49.74 o 8 2 0 203.17 266.21 48.11 o 9 2 0 537.63 571.44 67.11 o 10 2 0 338.03 410.99 70.73 o 11 2 0 62.10 -60.16 115.59 o 12 2 0 20.93 296.58 98.44 o -10 3 0 0.07 -67.18 107.68 o -9 3 0 151.18 15.15 99.33 o -8 3 0 364.59 379.88 70.14 o -7 3 0 181.95 158.60 52.47 o -6 3 0 113.98 116.40 62.97 o -5 3 0 30.03 52.03 55.13 o -4 3 0 214.62 228.59 34.88 o -3 3 0 602.23 576.17 40.43 o -2 3 0 2010.80 1983.78 74.64 o -1 3 0 3368.41 3753.00 90.90 o 0 3 0 5.73 -2.22 33.26 o 1 3 0 1572.33 1804.78 64.89 o 2 3 0 1992.22 2165.95 71.76 o 3 3 0 613.86 596.49 53.14 o 4 3 0 1469.73 1396.74 75.46 o 5 3 0 691.15 665.30 46.34 o 6 3 0 2367.44 2212.88 105.17 o 7 3 0 581.61 550.97 54.91 o 8 3 0 18.18 -22.25 69.32 o 9 3 0 133.22 65.55 85.07 o 10 3 0 177.27 137.98 61.64 o 11 3 0 60.42 -4.21 105.98 o 12 3 0 0.12 -99.48 115.22 o -10 4 0 1.04 131.11 88.83 o -9 4 0 63.11 -115.07 115.07 o -8 4 0 4.75 19.07 84.25 o -7 4 0 146.66 222.16 81.89 o -6 4 0 16.45 -5.32 65.26 o -5 4 0 9.72 11.23 61.64 o -4 4 0 64.48 14.93 54.03 o -3 4 0 550.48 550.45 45.08 o -2 4 0 1462.71 1488.76 76.34 o -1 4 0 13.50 -41.09 43.60 o 0 4 0 1286.63 1357.28 67.40 o 1 4 0 4923.60 4955.30 125.12 o 2 4 0 1453.76 1474.64 72.06 o 3 4 0 745.23 697.23 59.94 o 4 4 0 224.00 239.45 34.00 o 5 4 0 1732.84 1820.37 94.60 o 6 4 0 1100.71 965.50 87.50 o 7 4 0 416.77 414.32 54.10 o 8 4 0 65.74 146.11 63.78 o 9 4 0 0.18 13.16 80.26 o 10 4 0 80.69 153.50 86.25 o 11 4 0 25.85 136.06 92.46 o 12 4 0 1.38 90.90 91.35 o -9 5 0 0.01 125.94 93.64 o -8 5 0 0.06 -87.73 87.73 o -7 5 0 264.39 302.27 61.86 o -6 5 0 2.48 20.62 76.49 o -5 5 0 0.14 32.74 58.24 o -4 5 0 46.23 -28.08 64.00 o -3 5 0 453.63 471.52 50.33 o -2 5 0 2483.30 2406.07 108.12 o -1 5 0 1051.83 1069.93 74.57 o 0 5 0 130.69 46.19 47.30 o 1 5 0 879.77 946.29 71.98 o 2 5 0 4197.55 4200.06 122.68 o 3 5 0 628.57 555.62 43.01 o 4 5 0 151.54 121.35 35.03 o 5 5 0 30.79 -21.21 58.98 o 6 5 0 303.91 249.87 48.33 o 7 5 0 529.96 524.06 56.02 o 8 5 0 24.04 17.44 69.91 o 9 5 0 1.65 30.15 70.88 o 10 5 0 0.72 77.38 84.40 o 11 5 0 137.06 7.54 119.95 o 12 5 0 32.47 63.41 121.72 o -8 6 0 0.02 13.97 94.82 o -7 6 0 97.54 245.00 97.56 o -6 6 0 137.92 121.72 60.82 o -5 6 0 167.07 53.66 81.30 o -4 6 0 148.16 178.19 52.99 o -3 6 0 34.60 109.45 66.52 o -2 6 0 1609.87 1607.23 101.84 o -1 6 0 699.59 590.65 61.42 o 0 6 0 72.47 100.44 35.11 o 1 6 0 54.43 75.61 48.63 o 2 6 0 107.46 102.65 63.12 o 3 6 0 455.67 376.62 47.89 o 4 6 0 69.81 115.59 57.65 o 5 6 0 58.50 113.96 53.21 o 6 6 0 94.62 46.19 66.96 o 7 6 0 494.09 419.49 58.75 o 8 6 0 155.78 189.27 89.87 o 9 6 0 95.15 -44.64 98.74 o 10 6 0 67.52 -55.28 110.93 o 11 6 0 213.18 -19.22 131.85 o 12 6 0 127.31 225.12 131.63 o -8 7 0 4.85 224.45 105.61 o -7 7 0 42.86 189.42 96.52 o -6 7 0 68.58 100.44 87.58 o -5 7 0 134.17 129.63 86.32 o -4 7 0 8.34 10.49 77.31 o -3 7 0 7.29 43.68 69.25 o -2 7 0 604.08 613.27 62.15 o -1 7 0 74.55 -85.51 85.51 o 0 7 0 0.47 78.19 63.04 o 1 7 0 5.10 -56.76 57.28 o 2 7 0 213.12 277.81 46.04 o 3 7 0 627.98 614.60 54.54 o 4 7 0 309.60 328.07 51.22 o 5 7 0 1.16 106.13 62.15 o 6 7 0 40.53 -18.25 77.60 o 7 7 0 382.89 368.79 65.41 o 8 7 0 271.12 467.45 66.44 o 9 7 0 76.37 265.03 90.39 o 10 7 0 9.78 70.14 98.44 o 11 7 0 48.25 6.73 114.18 o -7 8 0 4.02 -115.59 115.59 o -6 8 0 24.75 135.25 101.18 o -5 8 0 67.97 -102.58 102.58 o -4 8 0 128.67 165.62 89.35 o -3 8 0 47.70 9.61 88.54 o -2 8 0 39.81 27.42 70.21 o -1 8 0 30.36 -0.52 74.50 o 0 8 0 146.09 43.97 84.77 o 1 8 0 0.16 49.89 65.11 o 2 8 0 82.25 140.94 74.35 o 3 8 0 228.52 283.13 84.55 o 4 8 0 312.41 336.49 56.17 o 5 8 0 413.06 388.00 60.23 o 6 8 0 144.50 76.86 94.16 o 7 8 0 194.22 157.64 89.80 o 8 8 0 169.74 307.96 99.48 o 9 8 0 31.48 108.49 94.97 o 10 8 0 2.21 47.23 104.43 o 11 8 0 0.43 69.32 113.15 o -5 9 0 0.02 -83.88 102.36 o -4 9 0 6.03 165.33 82.33 o -3 9 0 2.86 19.29 80.70 o -2 9 0 45.19 -6.50 91.13 o -1 9 0 143.07 223.93 87.50 o 0 9 0 295.41 258.08 63.63 o 1 9 0 0.10 38.50 86.69 o 2 9 0 40.33 172.27 71.84 o 3 9 0 174.15 50.03 94.60 o 4 9 0 268.64 239.90 89.35 o 5 9 0 130.33 34.81 100.66 o 6 9 0 1.65 16.11 84.18 o 7 9 0 29.46 -58.31 91.50 o 8 9 0 8.28 76.71 95.86 o 9 9 0 59.28 148.85 102.14 o 10 9 0 4.66 44.86 106.94 o -4 10 0 33.79 90.68 96.89 o -3 10 0 1.90 227.85 87.73 o -2 10 0 5.57 -97.70 102.29 o -1 10 0 80.87 -114.26 114.26 o 0 10 0 55.02 28.53 85.43 o 1 10 0 46.74 -105.09 105.09 o 2 10 0 70.96 -100.81 100.81 o 3 10 0 0.94 109.82 84.18 o 4 10 0 118.49 81.96 95.93 o 5 10 0 40.58 92.75 90.90 o 6 10 0 0.40 34.07 89.13 o 7 10 0 0.10 2.66 102.29 o 8 10 0 20.24 31.85 110.78 o 9 10 0 21.43 -30.01 109.16 o -2 11 0 6.32 138.94 100.51 o -1 11 0 6.16 144.04 87.43 o 0 11 0 30.47 45.82 110.71 o 1 11 0 9.49 197.25 86.10 o 2 11 0 0.31 -62.30 88.24 o 3 11 0 1.13 -33.04 96.82 o 4 11 0 10.61 -105.83 105.83 o 5 11 0 4.30 -73.24 98.52 o 6 11 0 7.64 -78.71 111.75 o -5 -11 1 13.70 93.34 106.65 o -4 -11 1 36.32 241.67 90.76 o -3 -11 1 0.03 -15.74 97.19 o -2 -11 1 2.14 -111.67 111.67 o -1 -11 1 10.40 -109.23 109.23 o 0 -11 1 5.38 -73.17 113.52 o 1 -11 1 12.48 -48.26 113.59 o -9 -10 1 28.24 262.07 107.98 o -8 -10 1 5.13 -82.26 115.00 o -7 -10 1 0.65 150.47 87.87 o -6 -10 1 1.28 -8.50 88.47 o -5 -10 1 6.12 44.27 92.83 o -4 -10 1 84.73 -100.96 100.96 o -3 -10 1 16.30 -99.85 99.85 o -2 -10 1 1.75 -47.45 88.24 o -1 -10 1 19.13 -99.99 99.99 o 0 -10 1 42.64 -44.42 111.97 o 1 -10 1 54.83 117.58 97.19 o 2 -10 1 14.79 50.40 96.67 o 3 -10 1 10.67 -114.04 114.04 o -10 -9 1 2.57 219.50 102.95 o -9 -9 1 5.63 -115.74 115.74 o -8 -9 1 11.05 20.99 92.23 o -7 -9 1 4.86 -11.46 96.74 o -6 -9 1 0.23 140.86 86.84 o -5 -9 1 2.24 107.68 75.31 o -4 -9 1 161.81 176.63 96.67 o -3 -9 1 76.25 75.75 86.40 o -2 -9 1 44.42 83.66 74.79 o -1 -9 1 440.62 445.21 67.25 o 0 -9 1 103.57 127.86 89.65 o 1 -9 1 55.13 167.54 87.80 o 2 -9 1 34.53 216.47 79.97 o 3 -9 1 4.15 87.28 76.86 o 4 -9 1 7.42 -11.09 88.98 o 5 -9 1 21.52 -5.47 111.08 o -11 -8 1 0.38 45.23 112.11 o -10 -8 1 0.47 131.55 117.51 o -9 -8 1 95.48 -47.89 112.71 o -8 -8 1 132.53 176.12 97.85 o -7 -8 1 135.76 -67.25 102.36 o -6 -8 1 145.14 -36.21 88.61 o -5 -8 1 3.96 -84.47 84.47 o -4 -8 1 183.99 250.47 81.22 o -3 -8 1 373.16 369.75 59.64 o -2 -8 1 104.85 68.14 73.24 o -1 -8 1 15.93 46.93 67.18 o 0 -8 1 0.31 -86.32 86.32 o 1 -8 1 184.74 162.74 89.28 o 2 -8 1 0.53 -85.07 85.07 o 3 -8 1 75.83 67.99 81.52 o 4 -8 1 4.83 1.85 83.74 o 5 -8 1 8.23 78.56 90.24 o 6 -8 1 9.64 188.98 84.70 o -11 -7 1 13.95 -65.41 123.72 o -10 -7 1 10.80 -73.02 106.50 o -9 -7 1 52.68 -76.34 109.82 o -8 -7 1 277.46 246.99 112.93 o -7 -7 1 208.59 316.83 93.86 o -6 -7 1 307.40 354.67 61.49 o -5 -7 1 382.06 380.54 58.61 o -4 -7 1 488.29 536.63 60.97 o -3 -7 1 358.02 283.72 54.10 o -2 -7 1 3.05 78.93 56.46 o -1 -7 1 9.57 95.78 56.76 o 0 -7 1 47.81 31.63 61.86 o 1 -7 1 336.80 297.32 50.63 o 2 -7 1 50.93 -41.83 80.78 o 3 -7 1 0.53 72.50 70.95 o 4 -7 1 0.13 86.10 79.08 o 5 -7 1 82.76 48.70 92.68 o 6 -7 1 134.54 74.57 104.72 o 7 -7 1 12.58 33.26 99.70 o -12 -6 1 121.45 143.01 133.55 o -11 -6 1 71.26 49.44 118.91 o -10 -6 1 70.86 34.66 105.76 o -9 -6 1 48.64 90.31 94.60 o -8 -6 1 224.86 242.85 59.86 o -7 -6 1 264.24 309.66 83.59 o -6 -6 1 408.96 390.67 56.61 o -5 -6 1 76.36 56.98 71.54 o -4 -6 1 82.07 39.47 64.22 o -3 -6 1 216.01 193.93 44.49 o -2 -6 1 80.65 -0.74 61.93 o -1 -6 1 85.36 50.18 57.35 o 0 -6 1 120.31 187.28 57.06 o 1 -6 1 213.08 212.92 43.46 o 2 -6 1 492.66 455.04 55.43 o 3 -6 1 952.73 1166.97 99.33 o 4 -6 1 78.69 151.65 65.18 o 5 -6 1 281.52 260.96 58.75 o 6 -6 1 213.13 308.78 96.74 o 7 -6 1 25.04 -96.74 96.74 o 8 -6 1 4.70 -80.48 106.20 o -12 -5 1 78.66 186.32 134.73 o -11 -5 1 77.71 2.07 119.87 o -10 -5 1 67.83 128.52 94.30 o -9 -5 1 1.23 -76.79 91.05 o -8 -5 1 78.85 -1.70 86.54 o -7 -5 1 20.08 50.92 67.25 o -6 -5 1 374.99 329.91 50.70 o -5 -5 1 106.71 133.99 37.84 o -4 -5 1 7.36 -30.23 51.07 o -3 -5 1 1220.67 1136.00 83.88 o -2 -5 1 1226.05 1195.28 76.86 o -1 -5 1 170.60 177.30 32.44 o 0 -5 1 258.28 281.65 36.51 o 1 -5 1 1244.19 1373.61 86.69 o 2 -5 1 734.45 761.67 55.50 o 3 -5 1 668.35 681.85 54.47 o 4 -5 1 108.57 125.27 41.24 o 5 -5 1 241.14 87.06 94.23 o 6 -5 1 3.15 -81.74 82.04 o 7 -5 1 157.44 108.64 94.01 o 8 -5 1 9.80 -51.44 91.94 o 9 -5 1 5.25 47.37 97.19 o -12 -4 1 9.00 81.67 111.23 o -11 -4 1 71.60 144.93 94.16 o -10 -4 1 33.55 -99.48 99.48 o -9 -4 1 104.03 118.62 87.21 o -8 -4 1 102.41 81.81 47.52 o -7 -4 1 39.36 -54.54 67.70 o -6 -4 1 525.10 530.20 51.88 o -5 -4 1 194.37 176.86 39.02 o -4 -4 1 208.26 236.13 35.70 o -3 -4 1 1297.69 1365.26 79.30 o -2 -4 1 4795.05 5021.44 121.80 o -1 -4 1 3572.52 3883.45 103.10 o 0 -4 1 865.93 981.39 63.48 o 1 -4 1 184.11 215.43 30.45 o 2 -4 1 1132.08 1093.06 72.80 o 3 -4 1 1210.79 1101.19 83.81 o 4 -4 1 144.69 106.28 41.76 o 5 -4 1 49.22 55.95 61.71 o 6 -4 1 3.31 -69.77 69.77 o 7 -4 1 85.02 40.50 84.40 o 8 -4 1 16.56 60.75 89.50 o 9 -4 1 0.87 9.46 90.31 o 10 -4 1 13.48 -24.31 99.03 o -12 -3 1 2.56 -106.94 120.91 o -11 -3 1 28.65 36.95 104.72 o -10 -3 1 109.71 85.66 56.54 o -9 -3 1 88.50 116.48 51.88 o -8 -3 1 381.53 398.13 60.53 o -7 -3 1 6.04 -2.36 70.28 o -6 -3 1 1829.89 1841.21 102.36 o -5 -3 1 937.77 1057.44 76.27 o -4 -3 1 611.47 514.31 41.02 o -3 -3 1 1002.19 894.18 60.16 o -2 -3 1 2683.27 2510.80 79.97 o -1 -3 1 1164.16 1047.83 56.17 o 0 -3 1 283.67 311.14 30.38 o 1 -3 1 171.88 155.20 28.68 o 2 -3 1 186.72 168.95 30.01 o 3 -3 1 19.92 -16.11 45.97 o 4 -3 1 62.37 6.06 52.62 o 5 -3 1 91.18 159.04 59.86 o 6 -3 1 4.41 -68.14 68.14 o 7 -3 1 262.77 308.41 58.46 o 8 -3 1 85.68 -65.41 93.42 o 9 -3 1 85.37 70.58 93.34 o 10 -3 1 8.79 58.83 91.35 o -12 -2 1 4.27 119.80 104.65 o -11 -2 1 58.32 155.79 91.57 o -10 -2 1 266.60 242.41 68.58 o -9 -2 1 284.08 286.75 60.75 o -8 -2 1 751.58 749.99 67.62 o -7 -2 1 525.91 627.16 57.42 o -6 -2 1 1674.96 1654.90 93.56 o -5 -2 1 433.79 472.92 40.65 o -4 -2 1 1155.60 1065.28 65.48 o -3 -2 1 352.92 306.93 30.08 o -2 -2 1 35.58 72.58 20.62 o -1 -2 1 2018.63 2121.98 60.31 o 0 -2 1 132.67 119.14 20.55 o 1 -2 1 1108.07 1133.05 53.80 o 2 -2 1 21.44 70.95 36.66 o 3 -2 1 2205.33 2265.28 81.52 o 4 -2 1 882.72 836.32 69.47 o 5 -2 1 0.37 123.64 48.19 o 6 -2 1 492.56 545.57 53.06 o 7 -2 1 319.13 299.54 53.95 o 8 -2 1 298.54 242.26 61.64 o 9 -2 1 89.60 150.03 82.48 o 10 -2 1 0.15 36.07 93.64 o 11 -2 1 12.68 -31.71 121.72 o -12 -1 1 12.24 -54.62 113.00 o -11 -1 1 82.66 234.13 104.87 o -10 -1 1 219.83 272.42 62.75 o -9 -1 1 120.66 171.76 87.80 o -8 -1 1 410.25 453.26 55.87 o -7 -1 1 226.95 267.98 44.27 o -6 -1 1 923.15 909.63 79.37 o -5 -1 1 2742.82 2845.51 99.03 o -4 -1 1 901.63 799.66 56.83 o -3 -1 1 8567.18 8953.67 129.63 o -2 -1 1 3830.11 3935.40 75.75 o -1 -1 1 357.84 389.33 28.90 o 0 -1 1 989.80 979.25 36.88 o 1 -1 1 2333.19 2327.21 54.76 o 2 -1 1 1185.21 1208.87 52.10 o 3 -1 1 1286.51 1274.65 58.75 o 4 -1 1 5996.94 6773.97 141.16 o 5 -1 1 2252.19 2195.59 97.56 o 6 -1 1 510.58 488.29 51.14 o 7 -1 1 462.20 439.89 57.35 o 8 -1 1 493.35 415.79 63.41 o 9 -1 1 39.92 121.94 75.83 o 10 -1 1 13.11 -28.97 83.00 o 11 -1 1 0.08 124.01 84.92 o -12 0 1 14.20 29.27 117.51 o -11 0 1 6.54 -2.98 82.52 o -10 0 1 140.05 124.56 52.66 o -9 0 1 16.92 28.55 77.60 o -8 0 1 17.03 -39.87 55.58 o -7 0 1 9.37 28.42 43.81 o -6 0 1 11.88 39.02 83.96 o -5 0 1 350.60 369.13 28.59 o -4 0 1 899.83 1042.53 44.09 o -3 0 1 2914.88 3135.89 171.46 o -2 0 1 3679.21 3894.60 84.36 o -1 0 1 8131.89 7593.27 52.60 o 0 0 1 4233.50 3737.21 43.79 o 1 0 1 1002.04 951.79 23.55 o 2 0 1 1485.63 1632.72 36.03 o 3 0 1 4267.47 4281.11 65.19 o 4 0 1 2413.03 2479.19 95.38 o 5 0 1 866.44 830.18 95.12 o 6 0 1 0.23 11.25 52.18 o 7 0 1 35.08 10.55 42.39 o 8 0 1 314.66 332.53 61.45 o 9 0 1 560.68 541.77 46.68 o 10 0 1 0.17 60.64 85.43 o 11 0 1 0.92 81.20 103.54 o 12 0 1 4.27 118.25 101.47 o -11 1 1 0.40 -72.06 105.83 o -10 1 1 40.54 -93.71 93.71 o -9 1 1 205.01 267.69 91.72 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