# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Pd(dipic)(acr)]' _shelx_refln_list_code 4 _shelx_F_calc_maximum 639.74 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8095 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.2988 _cell_length_b 9.1932 _cell_length_c 13.9172 _cell_angle_alpha 90.000 _cell_angle_beta 94.289 _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 4 0 0 40694.69 45489.67 2056.83 o 6 0 0 2882.97 2439.32 305.69 o 8 0 0 112767.94 123472.92 5514.27 o 10 0 0 39680.75 43414.93 2017.40 o 12 0 0 34467.21 37120.47 1447.61 o 14 0 0 31869.71 31092.70 1872.05 o 16 0 0 7213.01 7236.74 460.82 o 18 0 0 48590.19 46946.80 4528.82 o 20 0 0 19864.94 19607.40 1781.89 o 22 0 0 21269.65 24491.31 2160.50 o 24 0 0 95.03 380.51 326.83 o 26 0 0 4992.17 4281.35 609.33 o 28 0 0 474.73 568.15 474.57 o 1 1 0 27400.88 28854.05 911.91 o 3 1 0 10271.62 11418.67 393.03 o 5 1 0 2426.34 2514.37 186.69 o 7 1 0 59.39 8.48 36.93 o 9 1 0 638.38 623.10 81.62 o 11 1 0 763.74 829.12 223.73 o 13 1 0 2664.40 2961.60 178.55 o 15 1 0 2724.27 2585.65 168.59 o 17 1 0 50.59 58.62 63.48 o 19 1 0 11409.07 11347.50 1433.57 o 21 1 0 6395.95 6303.82 534.13 o 23 1 0 1198.13 1111.44 290.60 o 25 1 0 1293.05 984.54 283.78 o 27 1 0 564.57 560.73 263.91 o 29 1 0 633.46 605.81 310.01 o 0 2 0 144008.61 166488.02 6631.65 o 2 2 0 84.01 66.88 37.48 o 4 2 0 88712.27 97928.16 3286.77 o 6 2 0 19821.25 20617.38 857.98 o 8 2 0 61683.82 65043.13 2114.89 o 10 2 0 7450.79 6994.53 389.32 o 12 2 0 43277.65 41436.31 1995.08 o 14 2 0 5283.75 4936.30 273.10 o 16 2 0 15413.66 15098.19 560.95 o 18 2 0 12413.76 12122.89 934.71 o 20 2 0 1881.72 1165.38 436.48 o 22 2 0 18138.58 18504.75 1238.77 o 24 2 0 6386.69 5767.20 627.05 o 26 2 0 13298.02 12823.77 1027.45 o 28 2 0 96.20 241.76 245.91 o 30 2 0 3924.39 3987.99 942.01 o 1 3 0 3798.52 3423.20 179.52 o 3 3 0 20711.68 20585.56 714.20 o 5 3 0 11640.01 11826.89 491.02 o 7 3 0 70656.90 74554.64 2756.96 o 9 3 0 578.80 639.36 118.86 o 11 3 0 10511.57 9785.08 403.09 o 13 3 0 315.23 334.07 85.71 o 15 3 0 17556.59 17621.23 689.88 o 17 3 0 739.79 774.37 130.34 o 19 3 0 12572.70 12311.89 848.29 o 21 3 0 111.06 431.92 215.76 o 23 3 0 6460.96 6298.81 573.99 o 25 3 0 3402.57 2615.66 441.48 o 27 3 0 6814.84 6252.77 624.15 o 29 3 0 5426.29 4596.24 598.92 o 0 4 0 11968.94 11145.00 548.64 o 2 4 0 11964.83 13122.42 514.52 o 4 4 0 7417.48 7160.81 361.95 o 6 4 0 1906.17 2010.42 160.25 o 8 4 0 39330.23 43487.10 1404.26 o 10 4 0 5686.27 5458.69 409.72 o 12 4 0 7105.10 7150.65 337.07 o 14 4 0 4498.42 4319.14 285.89 o 16 4 0 4421.16 4299.26 407.98 o 18 4 0 1584.34 1803.72 263.57 o 20 4 0 1361.10 1615.18 330.42 o 22 4 0 4242.31 3695.90 453.73 o 24 4 0 1108.02 1108.77 298.62 o 26 4 0 3178.51 2413.53 681.82 o 28 4 0 63.23 180.12 249.19 o 1 5 0 3622.66 2824.58 195.87 o 5 5 0 3671.23 3335.88 241.62 o 7 5 0 34333.11 35086.16 1177.31 o 9 5 0 2.62 3.93 61.53 o 11 5 0 20542.09 20485.67 855.48 o 13 5 0 49.06 33.28 84.16 o 15 5 0 11515.04 11930.74 517.86 o 17 5 0 3568.16 3497.81 263.02 o 19 5 0 7065.52 7651.48 481.53 o 21 5 0 4270.83 3361.02 454.79 o 23 5 0 8774.67 8498.53 693.60 o 25 5 0 5523.87 6436.16 856.95 o 27 5 0 3038.67 3624.52 1661.23 o 0 6 0 1632.58 1875.12 352.24 o 2 6 0 5.72 -9.97 68.39 o 4 6 0 2650.17 2449.44 236.40 o 6 6 0 2869.27 2635.35 243.36 o 8 6 0 709.88 554.91 142.76 o 10 6 0 390.45 404.71 134.42 o 12 6 0 714.47 591.70 160.72 o 14 6 0 6663.25 6078.26 409.61 o 16 6 0 1340.97 1437.78 222.63 o 18 6 0 958.82 977.93 248.36 o 20 6 0 288.62 -7.78 168.05 o 22 6 0 913.13 572.99 400.22 o 24 6 0 160.60 127.05 404.02 o 26 6 0 16.76 -341.75 347.71 o 1 7 0 8202.68 8093.28 510.07 o 3 7 0 13502.78 13962.04 960.57 o 5 7 0 10085.42 9364.42 619.80 o 7 7 0 1815.39 1850.43 233.83 o 9 7 0 13.05 3.13 107.16 o 11 7 0 12799.04 12352.16 634.01 o 13 7 0 1273.00 932.48 205.50 o 15 7 0 9401.79 9053.54 531.04 o 17 7 0 380.04 270.42 174.07 o 19 7 0 12175.05 11825.20 870.82 o 21 7 0 2281.99 1591.40 1095.45 o 23 7 0 5106.32 5375.59 960.54 o 0 8 0 2337.10 2712.52 497.23 o 2 8 0 79.57 -49.14 117.01 o 4 8 0 4426.39 4227.36 407.28 o 6 8 0 845.63 917.00 218.89 o 8 8 0 227.79 142.63 132.04 o 10 8 0 3152.22 3260.28 401.07 o 12 8 0 1313.92 1419.81 286.21 o 14 8 0 431.87 208.02 178.89 o 16 8 0 653.46 409.19 201.73 o 18 8 0 843.46 786.90 392.62 o 20 8 0 20.25 -71.25 260.69 o 22 8 0 1147.59 306.88 770.52 o 1 9 0 2190.22 2447.90 377.47 o 3 9 0 2307.11 2056.18 548.25 o 5 9 0 1366.69 1403.60 451.83 o 7 9 0 5274.44 4414.27 455.58 o 9 9 0 67.85 162.84 172.24 o 11 9 0 4567.75 5187.42 515.56 o 13 9 0 1269.90 989.43 283.58 o 15 9 0 6745.29 5784.35 534.25 o 17 9 0 761.72 881.22 780.26 o 0 10 0 2098.98 1708.73 488.82 o 2 10 0 207.57 247.62 173.20 o 4 10 0 7341.43 8248.54 863.69 o 6 10 0 1384.47 1442.75 380.46 o 8 10 0 3199.49 4001.90 496.07 o 10 10 0 1183.23 1222.14 316.36 o 12 10 0 1681.44 1346.05 597.96 o 14 10 0 1455.02 1318.32 322.33 o 1 11 0 86.10 -203.99 203.99 o 3 11 0 74.89 9.59 179.53 o 5 11 0 16.28 95.68 154.06 o 7 11 0 416.04 279.43 208.74 o -29 1 1 47.66 104.54 220.99 o -27 1 1 9438.13 9640.91 756.13 o -25 1 1 386.60 643.33 254.09 o -23 1 1 19081.72 21486.33 1400.53 o -21 1 1 1308.28 1395.06 337.91 o -19 1 1 7837.57 7412.87 652.64 o -17 1 1 36644.43 36941.65 2033.38 o -15 1 1 9116.13 9271.17 475.60 o -13 1 1 16677.43 15112.75 867.71 o -11 1 1 53.22 39.34 64.99 o -9 1 1 75947.95 80907.59 3059.44 o -7 1 1 776.44 990.46 175.67 o -5 1 1 69783.20 79371.38 2520.58 o -3 1 1 11956.48 12642.07 433.77 o 1 1 1 19060.18 18287.95 854.63 o 3 1 1 52943.46 48988.33 2983.27 o 5 1 1 138080.67 145022.89 5194.58 o 7 1 1 5880.24 5234.66 231.82 o 9 1 1 18466.51 17496.22 589.79 o 11 1 1 34811.35 34529.19 1126.82 o 13 1 1 50829.80 51443.93 1923.23 o 15 1 1 4736.88 4453.10 235.56 o 17 1 1 22884.09 24123.34 888.19 o 19 1 1 12205.51 11232.40 741.30 o 21 1 1 3353.31 3341.37 401.15 o 23 1 1 236.75 248.35 201.53 o 25 1 1 7646.53 8924.81 817.76 o 27 1 1 9.16 -135.22 212.99 o 29 1 1 8366.79 9262.86 1240.81 o -30 2 1 1346.78 281.52 340.23 o -28 2 1 2519.58 2983.04 557.73 o -26 2 1 2080.74 1469.62 468.66 o -24 2 1 7620.43 8382.87 684.72 o -22 2 1 63.72 5.10 151.15 o -20 2 1 1746.73 1702.14 382.05 o -18 2 1 2.70 -40.60 82.28 o -16 2 1 1781.85 1603.34 176.30 o -14 2 1 789.04 845.21 103.01 o -12 2 1 780.42 498.63 84.33 o -10 2 1 1360.11 1462.38 122.95 o -8 2 1 10497.97 11008.51 540.11 o -6 2 1 225.20 135.07 51.11 o -4 2 1 12466.84 12727.71 427.73 o -2 2 1 1540.13 1568.65 123.30 o 0 2 1 15919.20 16434.84 711.22 o 2 2 1 385.80 544.76 123.38 o 4 2 1 92266.99 87570.84 5924.26 o 6 2 1 17676.58 17483.63 593.18 o 8 2 1 5757.45 6179.20 267.09 o 10 2 1 20731.62 20607.72 705.18 o 12 2 1 4511.03 5397.62 447.75 o 14 2 1 4591.43 4167.59 266.65 o 16 2 1 165.79 -9.96 79.28 o 18 2 1 5708.96 5556.15 312.25 o 20 2 1 930.39 635.10 226.76 o 22 2 1 1019.63 970.84 278.19 o 24 2 1 5625.80 5625.18 617.22 o 26 2 1 3135.71 2159.00 580.91 o 28 2 1 5881.51 5513.02 685.77 o 30 2 1 44.33 39.05 282.18 o -29 3 1 47.06 318.12 273.54 o -27 3 1 7891.59 7198.84 983.10 o -25 3 1 3123.62 1724.59 755.41 o -23 3 1 4150.74 3630.17 513.43 o -21 3 1 2431.80 2871.81 440.77 o -19 3 1 2062.94 2113.04 374.20 o -17 3 1 4779.85 4440.65 259.85 o -15 3 1 1138.19 1003.08 166.43 o -13 3 1 3440.44 2649.44 189.95 o -11 3 1 1212.19 848.11 115.41 o -9 3 1 43352.87 45292.35 1794.46 o -7 3 1 412.54 443.87 81.78 o -5 3 1 20948.81 22162.32 737.94 o -3 3 1 854.60 961.28 175.80 o -1 3 1 41903.61 42825.20 1433.44 o 1 3 1 1578.33 2029.70 155.32 o 3 3 1 89918.19 91761.05 3610.99 o 5 3 1 11545.08 11515.15 513.82 o 7 3 1 47381.14 49570.90 1877.66 o 9 3 1 1865.57 1328.75 182.91 o 11 3 1 21981.33 20836.03 824.74 o 13 3 1 24104.85 25610.16 1080.54 o 15 3 1 5574.71 5262.33 287.77 o 17 3 1 11183.42 10460.20 457.28 o 19 3 1 3781.79 4080.27 322.83 o 21 3 1 16749.75 16365.87 1005.18 o 23 3 1 1378.95 1063.92 292.53 o 25 3 1 6946.29 7782.26 842.65 o 27 3 1 92.28 240.90 276.99 o 29 3 1 2042.28 2009.91 498.89 o -28 4 1 4973.87 5207.38 586.36 o -26 4 1 3810.08 3628.12 495.16 o -24 4 1 12163.72 13110.98 912.63 o -22 4 1 1588.17 1841.54 359.85 o -20 4 1 20467.25 19560.17 2012.12 o -18 4 1 362.81 339.20 149.61 o -16 4 1 27554.12 27748.67 972.97 o -14 4 1 1618.60 1597.97 169.06 o -12 4 1 24073.21 23357.40 820.92 o -10 4 1 2228.42 2087.71 172.24 o -8 4 1 39618.66 41086.79 1489.61 o -6 4 1 9946.37 9753.09 438.28 o -4 4 1 39139.37 43527.55 1706.00 o -2 4 1 21713.67 21365.39 837.51 o 0 4 1 7051.15 5784.22 301.20 o 2 4 1 58148.12 61798.28 2026.35 o 4 4 1 11350.33 11601.20 515.56 o 6 4 1 35902.09 35099.65 1128.53 o 8 4 1 1154.94 1371.91 149.86 o 10 4 1 20722.12 20144.82 826.44 o 12 4 1 3708.85 3859.20 243.47 o 14 4 1 12833.30 11674.31 556.93 o 16 4 1 2753.07 2602.83 230.99 o 18 4 1 3034.04 3054.97 278.24 o 20 4 1 4632.44 4527.96 417.40 o 22 4 1 10378.92 8623.72 1440.57 o 24 4 1 2803.34 2372.91 590.51 o 26 4 1 4447.48 3910.49 528.33 o 28 4 1 2640.58 2746.65 790.85 o -27 5 1 1984.58 1877.25 579.50 o -25 5 1 1314.67 1119.03 471.01 o -23 5 1 269.06 392.75 341.98 o -21 5 1 761.92 985.72 296.14 o -19 5 1 1096.28 1148.76 209.81 o -17 5 1 45.47 110.90 115.99 o -15 5 1 0.89 11.39 109.74 o -13 5 1 6084.27 5570.20 357.14 o -11 5 1 56.68 21.65 78.24 o -9 5 1 10762.96 10657.11 511.72 o -7 5 1 469.38 402.30 83.37 o -5 5 1 10377.60 10286.54 488.34 o -3 5 1 11986.31 13111.39 576.09 o -1 5 1 4211.83 4251.92 337.59 o 1 5 1 1438.06 1567.04 198.11 o 3 5 1 2049.87 1846.31 179.69 o 5 5 1 933.70 955.42 149.51 o 7 5 1 348.69 307.70 85.48 o 9 5 1 229.70 240.96 92.55 o 11 5 1 2674.51 2490.94 289.28 o 13 5 1 3808.67 3729.77 263.69 o 15 5 1 3279.28 3379.06 254.85 o 17 5 1 992.65 865.09 164.96 o 19 5 1 97.78 204.83 150.95 o 21 5 1 466.69 699.66 249.96 o 23 5 1 648.96 637.39 257.63 o 25 5 1 1146.12 1302.53 354.23 o 27 5 1 71.81 517.30 421.04 o -26 6 1 2335.12 2845.29 677.22 o -24 6 1 6402.69 6500.63 888.00 o -22 6 1 1151.07 1466.03 497.07 o -20 6 1 24438.32 25743.21 1588.35 o -18 6 1 400.05 407.32 208.60 o -16 6 1 14981.57 14937.38 720.39 o -14 6 1 1637.49 1350.25 218.04 o -12 6 1 50121.89 50836.67 1902.52 o -10 6 1 374.53 397.75 135.24 o -8 6 1 21349.30 20820.83 866.11 o -6 6 1 4393.76 4183.91 347.84 o -4 6 1 44127.26 45324.00 1668.78 o -2 6 1 17264.63 17754.71 759.31 o 0 6 1 14652.52 14043.82 585.34 o 2 6 1 21795.11 22543.32 739.41 o 4 6 1 4446.09 3415.82 369.77 o 6 6 1 38905.67 38039.34 1715.75 o 8 6 1 1573.86 1754.63 211.01 o 10 6 1 22725.87 23641.04 1267.59 o 12 6 1 1593.76 1618.06 232.67 o 14 6 1 25283.48 25031.85 1470.82 o 16 6 1 175.87 216.20 147.13 o 18 6 1 10977.43 11405.74 822.88 o 20 6 1 4638.33 3369.21 951.67 o 22 6 1 6446.32 4987.37 2809.64 o 24 6 1 3032.26 1817.62 873.37 o 26 6 1 3088.46 2239.21 1639.14 o -23 7 1 412.49 19.61 393.91 o -21 7 1 203.57 334.57 365.13 o -19 7 1 676.33 643.04 248.74 o -17 7 1 738.43 313.38 207.12 o -15 7 1 176.65 -32.78 132.80 o -13 7 1 1547.83 1041.64 398.48 o -11 7 1 288.10 268.20 130.99 o -9 7 1 1337.62 1441.69 221.19 o -7 7 1 80.97 22.11 117.59 o -5 7 1 3525.84 2882.59 272.97 o -3 7 1 496.91 401.60 206.65 o -1 7 1 984.34 1074.45 226.59 o 1 7 1 18.57 -16.76 106.46 o 3 7 1 1726.27 1631.15 433.17 o 5 7 1 2100.98 1901.63 300.84 o 7 7 1 8922.71 8161.70 571.65 o 9 7 1 77.70 114.43 119.42 o 11 7 1 1332.31 1348.51 216.81 o 13 7 1 256.34 184.88 131.85 o 15 7 1 99.45 109.03 135.06 o 17 7 1 836.48 837.02 198.36 o 19 7 1 9.40 -177.90 177.90 o 21 7 1 316.16 287.34 308.35 o 23 7 1 20.92 266.92 399.08 o -22 8 1 657.23 461.49 979.54 o -20 8 1 7692.80 7111.07 760.23 o -18 8 1 121.06 -38.47 214.53 o -16 8 1 9218.01 9420.93 655.66 o -14 8 1 53.27 74.59 128.84 o -12 8 1 14009.98 15144.31 892.58 o -10 8 1 2364.02 2748.44 350.37 o -8 8 1 9387.51 9867.55 666.63 o -6 8 1 4794.28 4358.00 415.74 o -4 8 1 12916.90 13605.34 809.78 o -2 8 1 5093.00 5716.51 475.91 o 0 8 1 4941.88 3985.88 394.22 o 2 8 1 8683.99 8165.97 545.79 o 4 8 1 1968.78 1593.00 290.25 o 6 8 1 6877.40 7260.76 551.15 o 8 8 1 13.51 -8.99 136.91 o 10 8 1 14901.33 16024.77 944.22 o 12 8 1 0.51 23.66 141.28 o 14 8 1 9428.69 10061.26 680.43 o 16 8 1 470.89 538.35 207.89 o 18 8 1 7441.21 7449.39 1055.31 o 20 8 1 1463.10 1410.62 438.14 o -17 9 1 1750.64 1885.13 503.06 o -15 9 1 2282.15 2327.89 493.15 o -13 9 1 1884.40 1698.31 333.30 o -11 9 1 99.18 182.98 169.44 o -9 9 1 1522.51 1394.27 292.71 o -7 9 1 491.01 840.53 260.70 o -5 9 1 8926.90 8409.10 646.16 o -3 9 1 137.55 -4.05 131.86 o -1 9 1 6707.27 7020.52 558.12 o 1 9 1 1086.98 959.11 233.19 o 3 9 1 4622.67 4256.75 444.72 o 5 9 1 47.08 95.24 149.78 o 7 9 1 6596.13 7094.50 580.97 o 9 9 1 3001.07 3045.86 727.04 o 11 9 1 679.02 904.50 248.00 o 13 9 1 2446.80 3123.67 493.61 o 15 9 1 1977.27 1977.66 411.47 o 17 9 1 2049.09 2144.08 531.99 o -14 10 1 296.07 35.18 208.61 o -12 10 1 1310.97 1164.77 348.01 o -10 10 1 300.68 418.05 231.26 o -8 10 1 1034.60 1507.27 318.89 o -6 10 1 930.66 1087.22 281.72 o -4 10 1 3099.93 3256.48 463.87 o -2 10 1 2529.81 2252.26 437.89 o 0 10 1 536.33 530.75 221.61 o 2 10 1 632.74 565.95 233.45 o 4 10 1 481.25 338.53 365.98 o 6 10 1 1288.17 1141.10 473.97 o 8 10 1 412.48 61.35 230.00 o 10 10 1 983.51 1211.02 316.81 o 12 10 1 479.47 552.71 244.60 o 14 10 1 1272.85 1568.93 489.45 o -7 11 1 829.22 339.19 199.39 o -5 11 1 5525.09 3723.25 2093.75 o -3 11 1 1067.25 458.78 558.30 o -1 11 1 2319.85 2480.73 451.00 o 1 11 1 45.59 47.44 203.99 o 3 11 1 4920.22 5954.08 628.06 o 5 11 1 846.31 339.99 167.28 o 7 11 1 3314.42 2216.09 1491.87 o -30 0 2 237.92 404.26 394.76 o -28 0 2 9575.35 8354.11 1165.76 o -26 0 2 44.41 -61.76 258.90 o -24 0 2 34091.56 31192.74 2680.67 o -22 0 2 9935.21 9909.87 1153.88 o -20 0 2 13689.67 14678.35 1450.78 o -18 0 2 32217.12 32642.58 2615.11 o -16 0 2 10468.30 10409.62 1059.35 o -14 0 2 71559.34 73238.31 5209.80 o -12 0 2 981.20 1032.74 364.83 o -10 0 2 22925.17 22173.58 1732.96 o -8 0 2 1011.49 996.16 249.87 o -6 0 2 62838.14 66601.02 3024.15 o -4 0 2 5080.94 5637.15 311.91 o -2 0 2 145795.03 172828.20 7656.37 o 0 0 2 22458.43 23613.91 1477.38 o 2 0 2 125631.84 143818.59 7337.51 o 6 0 2 44522.86 46727.60 2893.49 o 8 0 2 52056.25 53689.39 2246.10 o 10 0 2 27164.33 30905.82 2315.83 o 12 0 2 38302.32 40919.52 2438.50 o 14 0 2 24074.21 25369.03 985.55 o 16 0 2 58729.02 69467.63 3695.43 o 18 0 2 1039.85 1744.19 572.89 o 20 0 2 15438.84 17192.48 881.70 o 22 0 2 1036.06 909.22 320.42 o 24 0 2 16282.03 15738.65 1626.55 o 26 0 2 165.62 139.66 321.13 o 28 0 2 16196.04 16380.43 1770.01 o 30 0 2 1026.23 -45.60 261.27 o -31 1 2 175.21 -27.99 174.79 o -29 1 2 14.48 -55.49 234.44 o -27 1 2 1573.54 1464.78 352.26 o -25 1 2 2327.98 2423.04 466.82 o -23 1 2 1865.22 2353.32 434.87 o -21 1 2 214.92 272.04 196.54 o -19 1 2 684.28 434.46 234.82 o -17 1 2 6785.35 6029.15 561.50 o -15 1 2 61.31 177.64 143.58 o -13 1 2 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