# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KWH2 in C2 Pd[Cl(C19H17NOP)]2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 361.54 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.7693 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 19.5508 _cell_length_b 12.1135 _cell_length_c 18.4103 _cell_angle_alpha 90.000 _cell_angle_beta 119.529 _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 1 -15 0 151.91 221.06 107.43 o 3 -15 0 39.49 8.59 91.25 o 5 -15 0 160.15 95.60 96.17 o 0 -14 0 1444.79 1179.95 200.76 o 2 -14 0 992.99 805.62 154.10 o 4 -14 0 246.65 138.06 89.46 o 6 -14 0 72.43 48.77 82.95 o 8 -14 0 205.19 121.23 73.37 o 10 -14 0 919.91 1027.40 228.71 o 1 -13 0 709.84 542.08 101.30 o 3 -13 0 1407.56 1525.08 152.94 o 5 -13 0 1589.96 1581.01 123.26 o 7 -13 0 638.53 575.62 88.22 o 9 -13 0 732.81 700.08 123.28 o 11 -13 0 898.13 946.23 140.15 o 0 -12 0 2452.90 2352.20 219.48 o 2 -12 0 2680.70 2728.78 132.11 o 4 -12 0 4221.73 3821.95 153.32 o 6 -12 0 4794.47 4387.84 169.34 o 8 -12 0 1697.49 1704.42 121.00 o 10 -12 0 485.01 517.23 106.82 o 12 -12 0 623.79 756.02 125.70 o 14 -12 0 1448.46 1553.26 236.14 o 1 -11 0 50.42 31.86 44.70 o 3 -11 0 247.64 228.75 59.14 o 5 -11 0 2530.97 2490.29 122.92 o 7 -11 0 3532.60 3157.64 142.01 o 9 -11 0 841.84 765.96 86.50 o 11 -11 0 1057.24 1048.60 125.05 o 13 -11 0 917.23 893.34 129.06 o 15 -11 0 1079.21 1025.96 139.58 o 0 -10 0 488.31 545.93 130.12 o 2 -10 0 806.11 784.84 62.64 o 4 -10 0 503.15 489.81 65.85 o 6 -10 0 467.66 494.32 68.08 o 8 -10 0 1253.89 1258.45 98.39 o 10 -10 0 854.78 820.80 104.88 o 12 -10 0 1242.33 1259.59 178.20 o 14 -10 0 997.99 910.52 126.28 o 16 -10 0 268.58 255.99 102.95 o 1 -9 0 196.45 132.53 38.50 o 3 -9 0 128.07 84.82 35.17 o 5 -9 0 2105.65 2329.81 210.17 o 7 -9 0 1136.46 1274.19 85.16 o 9 -9 0 1075.01 949.82 84.19 o 11 -9 0 785.51 792.04 102.58 o 13 -9 0 182.94 132.75 56.33 o 15 -9 0 219.65 155.15 83.39 o 17 -9 0 15.68 -19.50 74.48 o 0 -8 0 12665.57 12862.15 392.93 o 2 -8 0 7329.30 7232.77 230.45 o 4 -8 0 2022.28 2072.83 78.01 o 6 -8 0 812.31 795.99 55.17 o 8 -8 0 441.87 598.50 63.97 o 10 -8 0 2552.02 2553.07 142.49 o 12 -8 0 2340.21 2108.69 142.30 o 14 -8 0 496.21 360.13 87.85 o 16 -8 0 6.66 35.86 80.77 o 18 -8 0 133.42 103.62 87.25 o 1 -7 0 28935.48 29326.12 566.67 o 3 -7 0 7142.09 6590.96 151.44 o 5 -7 0 2006.23 2178.82 71.79 o 7 -7 0 1936.24 2033.47 63.54 o 9 -7 0 8394.59 9081.22 180.75 o 11 -7 0 6409.35 6695.30 209.16 o 13 -7 0 3488.98 3664.18 349.60 o 15 -7 0 678.02 802.60 108.63 o 17 -7 0 210.89 199.33 101.92 o 19 -7 0 588.09 508.50 118.81 o 0 -6 0 22873.66 23193.21 292.55 o 2 -6 0 14093.71 14031.90 159.40 o 4 -6 0 15197.29 15118.77 164.56 o 6 -6 0 7301.94 7503.82 105.76 o 8 -6 0 6092.55 6617.02 144.86 o 10 -6 0 5337.35 5339.87 297.29 o 12 -6 0 3004.49 3110.91 119.66 o 14 -6 0 3386.30 3612.36 179.94 o 16 -6 0 1127.63 1035.69 124.91 o 18 -6 0 995.35 1020.54 134.43 o 20 -6 0 869.86 968.30 154.35 o 1 -5 0 4610.22 4456.36 81.31 o 3 -5 0 10593.83 9969.54 125.27 o 5 -5 0 21501.27 20547.01 161.35 o 7 -5 0 23998.72 24781.01 317.72 o 9 -5 0 3194.23 3320.36 95.19 o 11 -5 0 1795.74 1789.44 88.92 o 13 -5 0 2071.24 2222.45 134.23 o 15 -5 0 3450.06 3792.85 309.47 o 17 -5 0 1852.55 1774.00 153.64 o 19 -5 0 765.82 909.72 137.82 o 0 -4 0 4403.94 4744.01 107.33 o 2 -4 0 1984.70 2141.47 59.84 o 4 -4 0 5923.07 6063.44 108.26 o 6 -4 0 2223.12 2153.22 70.39 o 8 -4 0 2124.02 1945.68 68.69 o 10 -4 0 4421.70 4609.67 111.13 o 12 -4 0 3414.26 3057.82 103.55 o 14 -4 0 2151.22 2226.06 144.50 o 16 -4 0 2817.17 2474.22 165.81 o 18 -4 0 977.89 885.62 122.10 o 20 -4 0 103.33 120.95 91.65 o 1 -3 0 2047.89 2015.10 45.85 o 3 -3 0 6126.85 6745.14 128.23 o 5 -3 0 5394.68 5431.80 90.23 o 7 -3 0 2972.23 3140.67 73.78 o 9 -3 0 994.22 900.56 41.92 o 11 -3 0 2219.07 1883.40 77.99 o 13 -3 0 657.29 894.44 96.52 o 15 -3 0 360.01 400.40 82.19 o 17 -3 0 409.82 301.50 82.39 o 19 -3 0 85.40 8.02 78.63 o 21 -3 0 92.58 123.38 95.79 o 2 -2 0 90374.09 98685.96 1982.99 o 4 -2 0 33428.34 37705.39 1091.36 o 6 -2 0 18323.56 20348.25 146.79 o 8 -2 0 5830.02 5056.44 101.35 o 10 -2 0 5216.30 5266.81 111.19 o 12 -2 0 185.38 170.79 50.74 o 14 -2 0 249.73 194.37 63.24 o 16 -2 0 189.83 205.70 71.44 o 18 -2 0 550.51 450.47 106.66 o 20 -2 0 388.84 369.14 104.60 o 1 -1 0 65223.88 60661.32 550.49 o 3 -1 0 32772.70 35412.15 478.92 o 5 -1 0 1890.14 1889.41 47.60 o 7 -1 0 11712.11 12003.43 360.40 o 9 -1 0 4440.52 4034.74 78.80 o 11 -1 0 7939.70 7385.96 198.65 o 13 -1 0 1649.01 1642.16 117.20 o 15 -1 0 662.13 705.86 96.00 o 17 -1 0 318.77 302.69 87.30 o 19 -1 0 1390.61 1526.33 155.55 o 21 -1 0 1329.95 1455.15 149.39 o 4 0 0 41075.98 38765.75 376.78 o 6 0 0 3280.41 3461.64 100.89 o 8 0 0 5951.43 5238.52 254.09 o 10 0 0 10680.28 10304.14 222.52 o 12 0 0 10415.73 10281.03 242.49 o 14 0 0 2301.84 1995.89 178.45 o 16 0 0 59.27 60.61 59.39 o 18 0 0 116.60 54.10 64.06 o 20 0 0 1106.28 1571.23 145.40 o 22 0 0 1994.20 1988.11 241.53 o 3 1 0 30909.78 32171.84 233.11 o 5 1 0 2195.09 2143.77 70.25 o 7 1 0 12168.91 12769.65 205.31 o 9 1 0 4305.75 3612.60 127.91 o 11 1 0 7905.45 7501.95 201.37 o 13 1 0 1694.76 1789.59 113.09 o 15 1 0 550.03 594.52 80.89 o 17 1 0 259.89 137.36 65.30 o 19 1 0 1305.20 1479.68 140.82 o 21 1 0 1363.31 1506.60 221.53 o 2 2 0 89160.97 96202.01 809.45 o 4 2 0 32807.93 36740.30 283.30 o 6 2 0 18604.25 19479.95 221.85 o 8 2 0 5777.83 5071.82 127.30 o 10 2 0 5198.87 5369.63 148.71 o 12 2 0 136.46 95.39 41.43 o 14 2 0 233.33 198.61 55.38 o 16 2 0 150.12 181.60 61.35 o 18 2 0 534.38 600.65 97.56 o 20 2 0 395.15 485.88 150.51 o 3 3 0 6293.19 6484.06 127.94 o 5 3 0 5501.93 5636.92 148.20 o 7 3 0 3030.00 2987.41 96.62 o 9 3 0 1000.36 989.58 69.90 o 11 3 0 2167.25 1779.63 98.15 o 13 3 0 661.52 854.67 87.22 o 15 3 0 347.89 486.71 79.62 o 17 3 0 393.73 409.47 117.17 o 19 3 0 85.99 54.61 99.48 o 21 3 0 88.19 78.46 119.74 o 4 4 0 6002.45 6087.93 143.33 o 6 4 0 2172.56 2277.08 105.89 o 8 4 0 2281.84 2044.01 121.28 o 10 4 0 4626.69 4421.72 242.94 o 12 4 0 3569.12 3592.88 144.82 o 14 4 0 2104.56 2243.09 128.88 o 16 4 0 2727.91 2892.69 236.40 o 18 4 0 962.62 729.97 164.10 o 20 4 0 108.37 80.51 121.28 o 7 5 0 23690.49 25407.56 365.88 o 9 5 0 3135.51 3241.65 156.15 o 11 5 0 1990.35 2277.59 153.07 o 8 6 0 6091.48 6797.38 197.68 o 10 6 0 5254.15 5231.56 191.02 o -7 -15 1 235.01 319.23 118.38 o -5 -15 1 295.79 275.08 107.07 o -3 -15 1 1228.65 1270.66 155.37 o -1 -15 1 3037.12 2972.65 207.55 o 1 -15 1 3122.02 2996.91 206.32 o 3 -15 1 1240.48 1328.62 221.02 o 5 -15 1 387.69 351.24 188.20 o -10 -14 1 163.65 120.58 108.07 o -8 -14 1 75.35 0.63 87.80 o -6 -14 1 316.73 180.08 89.87 o -4 -14 1 281.81 258.11 90.90 o -2 -14 1 1051.98 1114.41 137.24 o 0 -14 1 1748.06 1818.61 163.42 o 2 -14 1 606.62 791.61 127.83 o 4 -14 1 540.87 541.93 112.97 o 6 -14 1 908.03 970.00 114.15 o 8 -14 1 460.16 327.65 114.63 o -11 -13 1 23.81 35.89 86.90 o -9 -13 1 12.42 20.62 62.13 o -7 -13 1 303.14 310.04 73.49 o -5 -13 1 368.90 316.94 94.26 o -3 -13 1 203.97 56.35 73.16 o -1 -13 1 99.51 2.22 70.16 o 1 -13 1 245.11 172.46 78.43 o 3 -13 1 518.19 545.69 85.48 o 5 -13 1 780.59 828.86 95.53 o 7 -13 1 786.83 724.00 96.53 o 9 -13 1 45.91 73.24 87.49 o 11 -13 1 57.72 88.79 90.96 o -14 -12 1 250.55 263.58 149.48 o -12 -12 1 36.13 10.92 80.56 o -10 -12 1 468.26 614.48 108.83 o -8 -12 1 283.98 203.74 66.00 o -6 -12 1 773.81 787.13 93.42 o -4 -12 1 599.38 586.93 122.63 o -2 -12 1 155.95 97.92 68.35 o 0 -12 1 117.72 41.04 62.53 o 2 -12 1 574.49 492.20 75.46 o 4 -12 1 1247.51 1230.84 105.01 o 6 -12 1 675.99 725.25 89.32 o 8 -12 1 78.94 59.55 64.86 o 10 -12 1 238.31 271.06 92.10 o 12 -12 1 7.93 52.42 81.71 o -15 -11 1 773.01 808.58 125.48 o -13 -11 1 196.45 135.36 83.30 o -11 -11 1 394.02 440.33 90.79 o -9 -11 1 688.04 737.01 105.48 o -7 -11 1 4163.45 3976.41 154.71 o -5 -11 1 3003.29 3103.28 134.36 o -3 -11 1 208.97 215.74 73.34 o -1 -11 1 70.19 108.99 41.16 o 1 -11 1 214.76 179.94 51.94 o 3 -11 1 1954.46 1937.20 112.23 o 5 -11 1 5801.74 5958.75 228.51 o 7 -11 1 2973.95 2899.99 133.01 o 9 -11 1 607.05 562.92 107.45 o 11 -11 1 123.33 185.40 79.94 o 13 -11 1 136.02 192.56 131.28 o 15 -11 1 711.86 682.82 121.92 o -16 -10 1 1001.72 922.65 133.42 o -14 -10 1 955.09 879.78 117.91 o -12 -10 1 1233.14 1177.23 126.29 o -10 -10 1 1605.83 1484.59 126.99 o -8 -10 1 5374.75 5051.00 162.89 o -6 -10 1 7823.99 7613.15 192.98 o -4 -10 1 7583.47 7641.76 196.55 o -2 -10 1 2351.75 2412.04 94.10 o 0 -10 1 2448.08 2586.21 95.95 o 2 -10 1 1586.15 1326.94 94.23 o 4 -10 1 3999.23 4057.98 144.10 o 6 -10 1 4252.56 4108.77 147.97 o 8 -10 1 2459.08 2674.01 125.02 o 10 -10 1 1158.80 1299.76 151.15 o 12 -10 1 1000.72 907.49 116.76 o 14 -10 1 795.74 680.95 116.66 o 16 -10 1 827.66 987.52 141.41 o -17 -9 1 618.57 487.82 110.60 o -15 -9 1 452.61 511.73 98.62 o -13 -9 1 1510.84 1486.94 130.80 o -11 -9 1 3096.28 3363.96 180.38 o -9 -9 1 6937.39 6420.84 214.99 o -7 -9 1 2626.42 2616.61 130.73 o -5 -9 1 3381.00 3458.86 141.61 o -3 -9 1 6455.18 6162.17 223.38 o -1 -9 1 9049.69 9469.91 255.43 o 1 -9 1 9953.67 9083.72 169.39 o 3 -9 1 8014.05 8061.37 197.25 o 5 -9 1 5539.37 5004.29 150.36 o 7 -9 1 5885.93 6286.69 268.19 o 9 -9 1 4567.97 4657.06 153.55 o 11 -9 1 2247.85 2482.04 185.89 o 13 -9 1 1589.85 1237.15 133.36 o 15 -9 1 606.67 668.03 121.40 o 17 -9 1 563.32 425.75 106.70 o -18 -8 1 453.49 390.84 106.06 o -16 -8 1 234.62 146.44 76.70 o -14 -8 1 871.02 926.31 111.10 o -12 -8 1 3383.35 3268.96 162.98 o -10 -8 1 3309.77 3222.07 117.63 o -8 -8 1 456.98 442.22 47.83 o -6 -8 1 3067.49 3175.77 93.57 o -4 -8 1 3022.41 3238.20 92.27 o -2 -8 1 16841.07 15870.49 431.07 o 0 -8 1 17507.66 17299.28 207.14 o 2 -8 1 11784.86 11586.24 164.94 o 4 -8 1 3887.61 4079.18 98.64 o 6 -8 1 692.73 586.97 61.25 o 8 -8 1 1114.00 1059.93 77.30 o 10 -8 1 2640.50 2519.42 175.38 o 12 -8 1 916.79 641.09 76.97 o 14 -8 1 278.48 329.08 88.92 o 16 -8 1 105.69 33.12 69.60 o 18 -8 1 298.40 424.72 116.82 o -19 -7 1 149.94 110.89 89.16 o -17 -7 1 206.30 198.14 82.76 o -15 -7 1 374.79 443.69 84.20 o -13 -7 1 959.24 804.64 78.09 o -11 -7 1 2617.98 2722.57 140.07 o -9 -7 1 1827.60 1688.30 84.27 o -7 -7 1 1098.79 1002.17 51.46 o -5 -7 1 1888.81 1915.69 69.27 o -3 -7 1 6097.45 6198.36 125.04 o -1 -7 1 4853.09 4736.41 101.42 o 1 -7 1 3244.60 2976.59 82.58 o 3 -7 1 1048.70 957.87 51.46 o 5 -7 1 2372.14 2298.19 70.34 o 7 -7 1 3712.52 3580.34 115.03 o 9 -7 1 3247.26 3110.93 126.38 o 11 -7 1 1488.89 1487.16 91.33 o 13 -7 1 338.09 226.13 76.99 o 15 -7 1 221.93 163.52 79.87 o 17 -7 1 194.23 107.16 82.04 o 19 -7 1 189.76 226.94 104.11 o -20 -6 1 36.20 35.40 85.22 o -18 -6 1 11.80 34.87 72.31 o -16 -6 1 253.65 258.05 83.03 o -14 -6 1 1032.49 934.55 103.04 o -12 -6 1 1543.50 1700.40 183.17 o -10 -6 1 317.80 352.21 46.98 o -8 -6 1 819.10 800.53 59.73 o -6 -6 1 1138.58 1147.75 49.31 o -4 -6 1 701.75 749.95 45.59 o -2 -6 1 565.92 615.11 65.06 o 0 -6 1 394.20 456.85 38.43 o 2 -6 1 6.09 -16.06 20.91 o 4 -6 1 2475.30 2669.34 96.34 o 6 -6 1 2373.56 2343.28 60.32 o 8 -6 1 1547.83 1353.11 73.64 o 10 -6 1 2540.10 2452.78 105.74 o 12 -6 1 2207.14 2128.69 104.09 o 14 -6 1 1420.23 1350.27 203.58 o 16 -6 1 435.89 456.54 101.53 o 18 -6 1 16.73 27.48 79.38 o -21 -5 1 74.32 110.10 94.35 o -19 -5 1 198.52 158.56 83.08 o -17 -5 1 716.24 653.68 107.06 o -15 -5 1 3475.88 3458.14 231.91 o -13 -5 1 2610.79 2428.33 100.74 o -11 -5 1 1992.17 1930.81 89.45 o -9 -5 1 8963.55 9500.28 198.39 o -7 -5 1 5872.34 5117.89 115.06 o -5 -5 1 3884.27 3981.58 73.03 o -3 -5 1 6712.81 7391.56 112.39 o -1 -5 1 141.71 76.07 22.49 o 1 -5 1 12267.99 13597.99 178.86 o 3 -5 1 5047.29 4700.44 91.44 o 5 -5 1 3856.31 3947.94 131.20 o 7 -5 1 8067.10 8501.64 196.57 o 9 -5 1 3087.74 2916.71 82.26 o 11 -5 1 1967.91 1969.86 92.13 o 13 -5 1 3120.82 3087.84 161.00 o 15 -5 1 1932.97 1831.45 145.56 o 17 -5 1 688.14 784.29 122.37 o 19 -5 1 320.56 221.79 93.37 o -20 -4 1 341.28 365.66 107.01 o -18 -4 1 3510.26 3516.43 311.27 o -16 -4 1 4155.46 4090.66 199.75 o -14 -4 1 7399.90 7318.42 245.82 o -12 -4 1 2143.88 2128.28 86.66 o -10 -4 1 5667.73 5857.11 121.61 o -8 -4 1 16054.99 17176.20 189.20 o -6 -4 1 44941.68 47969.89 577.07 o -4 -4 1 43223.68 44282.91 335.91 o -2 -4 1 2328.85 2298.48 62.65 o 0 -4 1 8168.52 8517.61 132.94 o 2 -4 1 16079.46 16888.77 185.48 o 4 -4 1 27850.51 30992.65 333.20 o 6 -4 1 14962.54 15481.78 301.91 o 8 -4 1 2386.83 2324.66 87.34 o 10 -4 1 841.34 698.51 57.12 o 12 -4 1 1134.84 1089.72 130.51 o 14 -4 1 6059.97 6061.71 223.76 o 16 -4 1 4102.09 3583.29 299.22 o 18 -4 1 2353.22 2596.70 182.04 o 20 -4 1 437.18 475.15 117.87 o -21 -3 1 76.94 61.70 81.04 o -19 -3 1 1623.64 1863.66 272.42 o -17 -3 1 5392.17 5310.30 226.02 o -15 -3 1 2539.76 2732.91 154.80 o -13 -3 1 5470.85 5045.19 191.18 o -11 -3 1 2778.65 2789.49 87.17 o -9 -3 1 15876.47 15921.26 416.25 o -7 -3 1 54889.02 59804.07 350.78 o -5 -3 1 60945.55 65229.64 1096.83 o -3 -3 1 24260.10 24475.96 235.74 o -1 -3 1 413.43 472.88 38.78 o 1 -3 1 4068.18 4051.26 200.54 o 3 -3 1 31218.51 32174.67 304.07 o 5 -3 1 66177.88 69981.38 1668.38 o 7 -3 1 25728.92 25227.23 351.02 o 9 -3 1 10806.02 11029.64 371.65 o 11 -3 1 2194.33 2047.81 82.39 o 13 -3 1 5659.42 5779.22 205.77 o 15 -3 1 5984.67 5513.20 224.90 o 17 -3 1 4356.88 4037.83 283.71 o 19 -3 1 1175.35 1268.86 148.95 o 21 -3 1 312.91 322.45 109.32 o -22 -2 1 356.91 362.40 111.62 o -20 -2 1 872.21 1009.92 137.00 o -18 -2 1 1630.64 1620.23 141.35 o -16 -2 1 1822.54 2190.58 147.93 o -14 -2 1 5330.10 5258.29 248.71 o -12 -2 1 8764.94 8259.28 138.56 o -10 -2 1 15134.71 15891.20 437.39 o -8 -2 1 10724.40 10199.30 206.31 o -6 -2 1 8978.63 9979.33 132.90 o -4 -2 1 24602.04 27881.45 230.46 o -2 -2 1 26243.04 26443.39 216.90 o 0 -2 1 19494.93 20560.16 206.55 o 2 -2 1 417.02 564.45 47.95 o 4 -2 1 981.55 888.38 50.70 o 6 -2 1 3082.58 3152.83 78.05 o 8 -2 1 2273.15 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377.66 403.06 178.45 o -14 2 23 135.96 137.43 143.58 o -12 2 23 157.87 265.63 152.04 o -10 2 23 261.58 345.63 156.92 o -8 2 23 186.47 87.43 147.43 o -15 3 23 406.65 378.19 158.71 o -13 3 23 410.85 280.76 158.45 o -11 3 23 849.87 615.61 194.61 o -9 3 23 662.28 699.97 202.04 o -10 4 23 334.44 315.63 146.92 o