# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' am104pd in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 434.64 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8354 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.1236 _cell_length_b 18.0103 _cell_length_c 12.5569 _cell_angle_alpha 90.000 _cell_angle_beta 97.163 _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 0 0 34979.07 24015.69 7066.98 o 2 0 0 55835.86 55873.05 937.35 o 3 0 0 23869.53 22499.90 410.79 o 4 0 0 55.99 69.69 32.62 o 5 0 0 18387.62 18196.20 530.21 o 6 0 0 6395.13 6567.71 161.20 o 7 0 0 605.35 667.01 66.25 o 1 1 0 53386.78 25185.35 12305.50 o 2 1 0 74448.68 74586.63 944.25 o 3 1 0 4780.72 4764.59 75.74 o 4 1 0 9444.20 9224.61 133.64 o 5 1 0 856.41 822.56 40.93 o 6 1 0 4143.57 4095.56 80.35 o 7 1 0 6559.50 6713.06 158.37 o 8 1 0 530.18 490.16 167.78 o 0 2 0 307.71 225.29 96.04 o 1 2 0 930.92 1079.42 99.24 o 2 2 0 6725.01 7104.23 114.39 o 3 2 0 1255.40 1409.59 36.20 o 4 2 0 64.44 105.36 34.44 o 5 2 0 709.35 768.79 52.02 o 6 2 0 74.82 7.77 61.49 o 7 2 0 420.05 303.25 79.86 o 8 2 0 651.86 509.43 179.87 o 1 3 0 21907.18 21693.90 280.78 o 2 3 0 8516.84 8317.19 140.95 o 3 3 0 5039.34 5194.26 137.49 o 4 3 0 27301.76 28260.92 543.32 o 5 3 0 1488.08 1398.55 90.54 o 6 3 0 1304.22 1299.80 95.15 o 7 3 0 2746.02 2925.31 147.32 o 8 3 0 457.94 478.19 144.27 o 0 4 0 82912.79 81212.96 1428.42 o 1 4 0 8046.07 8058.89 122.66 o 2 4 0 63383.64 61440.50 787.71 o 3 4 0 47272.95 46835.99 845.15 o 4 4 0 252.24 348.60 79.06 o 5 4 0 19244.85 19864.38 417.90 o 6 4 0 11950.80 12228.58 327.17 o 7 4 0 1622.79 1568.61 118.79 o 8 4 0 9774.66 9853.49 486.07 o 1 5 0 45718.81 44623.83 610.43 o 2 5 0 18035.67 17645.51 239.35 o 3 5 0 10029.51 9965.19 168.54 o 4 5 0 30279.43 30829.49 613.13 o 5 5 0 5587.02 5846.46 187.10 o 6 5 0 1621.75 1602.93 125.61 o 7 5 0 9351.99 9597.17 296.38 o 8 5 0 348.45 576.31 465.29 o 0 6 0 12977.78 13061.27 292.64 o 1 6 0 372.56 359.38 29.79 o 2 6 0 11536.56 11282.97 168.69 o 3 6 0 4644.94 4724.74 93.85 o 4 6 0 1652.04 1751.13 97.83 o 5 6 0 4867.45 4999.91 182.45 o 6 6 0 665.89 790.33 105.71 o 7 6 0 13.25 -5.16 106.30 o 8 6 0 317.43 262.53 179.41 o 1 7 0 2498.97 2453.81 64.17 o 2 7 0 10958.84 11351.54 181.38 o 3 7 0 359.74 341.35 33.82 o 4 7 0 3047.36 2820.37 130.21 o 5 7 0 828.16 827.82 102.12 o 6 7 0 548.32 607.91 97.46 o 7 7 0 1704.69 1803.18 152.54 o 8 7 0 3.01 -41.71 171.98 o 0 8 0 77237.61 75437.20 1698.97 o 1 8 0 15552.01 15870.62 239.37 o 2 8 0 19305.43 18726.90 273.75 o 3 8 0 23440.24 23433.58 350.26 o 4 8 0 229.29 245.18 40.05 o 5 8 0 16696.06 17201.34 444.71 o 6 8 0 7269.38 6987.42 263.70 o 7 8 0 788.55 610.72 152.85 o 1 9 0 61063.80 61649.54 785.19 o 2 9 0 16403.97 15992.36 272.08 o 3 9 0 3867.18 3731.24 87.54 o 4 9 0 25665.52 26096.10 369.06 o 5 9 0 3704.51 3655.56 180.16 o 6 9 0 5553.08 5338.42 294.15 o 7 9 0 9438.57 9506.11 475.06 o 0 10 0 29110.39 28069.89 572.55 o 1 10 0 7102.35 7086.96 140.25 o 2 10 0 11504.20 11562.54 365.32 o 3 10 0 12030.39 12286.62 205.22 o 4 10 0 163.08 123.84 40.01 o 5 10 0 3509.28 3609.17 191.91 o 6 10 0 1414.76 1343.43 166.13 o 7 10 0 758.97 450.24 222.51 o 1 11 0 31.21 34.29 44.98 o 2 11 0 691.34 827.16 55.36 o 3 11 0 115.53 83.42 49.51 o 4 11 0 1296.85 1372.92 73.01 o 5 11 0 737.13 590.92 123.01 o 6 11 0 79.47 73.36 179.45 o 7 11 0 529.08 368.60 208.33 o 0 12 0 21466.29 20741.42 1024.00 o 1 12 0 1178.24 1042.81 76.06 o 2 12 0 9132.13 9126.23 199.22 o 3 12 0 16363.47 17171.72 282.15 o 4 12 0 695.91 670.10 92.48 o 5 12 0 11985.85 11508.49 303.11 o 6 12 0 7072.34 6785.33 420.45 o 7 12 0 598.32 700.37 488.86 o 1 13 0 18696.13 19091.01 476.66 o 2 13 0 13423.86 13325.87 239.85 o 3 13 0 3310.80 3307.46 108.17 o 4 13 0 21063.64 21800.83 393.74 o 5 13 0 3721.59 3684.55 128.04 o 6 13 0 5710.75 5934.73 396.73 o 0 14 0 24779.96 24862.01 578.18 o 1 14 0 6003.48 5805.42 159.69 o 2 14 0 7064.20 6879.62 219.41 o 3 14 0 9571.60 9862.29 221.86 o 4 14 0 821.66 684.29 72.81 o 5 14 0 6706.56 6525.24 225.08 o 6 14 0 2313.62 2508.29 290.73 o 1 15 0 3984.36 3951.38 128.70 o 2 15 0 51.67 -66.58 66.58 o 3 15 0 122.49 106.67 70.97 o 4 15 0 43.18 4.80 73.72 o 5 15 0 110.04 100.10 120.25 o 6 15 0 13.70 132.13 215.14 o 0 16 0 2552.42 2517.04 161.48 o 1 16 0 606.31 541.38 84.41 o 2 16 0 1221.33 1078.83 100.96 o 3 16 0 5782.16 5436.05 182.46 o 4 16 0 550.04 520.62 103.55 o 5 16 0 4657.49 4481.15 245.46 o 1 17 0 10120.13 10215.53 302.66 o 2 17 0 8543.28 8494.53 247.01 o 3 17 0 1292.29 1188.05 115.69 o 4 17 0 12641.22 12791.72 390.64 o 5 17 0 3043.10 3175.24 347.53 o 0 18 0 18024.49 18824.04 729.61 o 1 18 0 1393.72 1382.48 142.64 o 2 18 0 9086.14 9131.57 259.77 o 3 18 0 9421.80 9656.96 269.92 o 4 18 0 2.08 -6.29 164.62 o 1 19 0 4076.93 3798.01 212.73 o 2 19 0 672.91 490.02 131.04 o 3 19 0 1174.09 1231.99 166.12 o 0 20 0 523.19 503.64 208.04 o 1 20 0 31.08 90.81 128.06 o 2 20 0 75.57 160.53 181.48 o 3 20 0 691.11 733.47 190.19 o 1 21 0 5928.34 5896.06 303.27 o -7 1 1 1026.20 1182.41 92.24 o -6 1 1 11415.99 11570.57 193.05 o -5 1 1 4355.93 4230.77 74.23 o -4 1 1 13120.15 13337.12 176.30 o -3 1 1 43876.20 43133.68 518.01 o -2 1 1 7635.86 7855.21 113.09 o -1 1 1 19162.39 14238.46 2701.78 o 1 1 1 8163.16 7177.98 905.21 o 2 1 1 39475.38 38618.00 498.97 o 3 1 1 1479.60 1434.73 39.31 o 4 1 1 6033.89 6121.51 112.03 o 5 1 1 6688.71 6789.91 125.66 o 6 1 1 837.03 826.67 51.19 o 7 1 1 2991.54 2953.19 87.15 o 8 1 1 5075.59 5511.81 372.51 o -8 2 1 4644.73 4301.39 308.20 o -7 2 1 10463.40 10484.54 266.57 o -6 2 1 8.71 68.42 74.76 o -5 2 1 21175.48 21534.79 431.44 o -4 2 1 37079.60 37366.04 688.88 o -3 2 1 4065.37 4034.07 104.66 o -2 2 1 188910.34 185068.64 2719.13 o -1 2 1 23487.42 20756.41 1669.81 o 0 2 1 22007.72 10066.90 4037.62 o 1 2 1 45872.15 45162.14 570.11 o 2 2 1 5474.36 5936.42 94.56 o 3 2 1 32775.82 32817.66 414.91 o 4 2 1 26230.56 26419.85 371.30 o 5 2 1 135.76 77.80 28.67 o 6 2 1 21117.86 21747.25 330.73 o 7 2 1 8918.32 8794.08 290.09 o 8 2 1 2130.43 2225.52 190.39 o -8 3 1 3298.89 3070.71 427.04 o -7 3 1 1150.95 1214.09 105.32 o -6 3 1 19519.12 19943.89 450.54 o -5 3 1 7030.77 6924.98 190.76 o -4 3 1 35915.52 36554.23 681.59 o -3 3 1 40349.98 39114.72 734.53 o -2 3 1 1812.00 2038.97 42.85 o -1 3 1 57694.63 56755.83 752.34 o 0 3 1 45886.02 39388.73 3803.84 o 1 3 1 26332.19 26489.14 353.89 o 2 3 1 17542.31 16342.51 314.99 o 3 3 1 3643.42 3676.39 67.46 o 4 3 1 2947.74 2905.29 60.33 o 5 3 1 15927.81 16249.05 224.58 o 6 3 1 1230.16 1262.51 91.62 o 7 3 1 5871.96 5581.01 204.27 o 8 3 1 6334.75 4877.24 407.47 o -8 4 1 16.36 237.14 146.54 o -7 4 1 835.34 800.72 103.45 o -6 4 1 192.64 167.73 70.35 o -5 4 1 2029.90 1989.09 101.29 o -4 4 1 337.61 288.14 61.88 o -3 4 1 64.07 71.30 43.53 o -2 4 1 10258.83 10090.41 150.10 o -1 4 1 377.84 324.79 25.47 o 0 4 1 2389.28 2461.64 58.73 o 1 4 1 289.33 306.75 25.07 o 2 4 1 350.42 326.91 26.36 o 3 4 1 2191.14 2240.09 51.36 o 4 4 1 188.89 203.91 27.54 o 5 4 1 117.06 103.14 68.50 o 6 4 1 1123.66 1071.71 98.24 o 7 4 1 250.95 199.27 95.87 o 8 4 1 155.08 187.96 133.21 o -8 5 1 1165.66 1193.79 189.39 o -7 5 1 654.83 701.75 106.74 o -6 5 1 15836.39 16635.71 403.34 o -5 5 1 418.73 253.92 66.20 o -4 5 1 7898.25 8367.91 244.70 o -3 5 1 4011.75 3824.20 125.79 o -2 5 1 10.88 17.68 22.47 o -1 5 1 14590.14 14107.87 203.60 o 0 5 1 7319.89 7180.89 116.80 o 1 5 1 127.53 157.05 26.12 o 2 5 1 6277.27 6088.05 103.82 o 3 5 1 2096.62 2019.79 52.13 o 4 5 1 1530.12 1432.18 52.45 o 5 5 1 7279.95 7340.38 225.48 o 6 5 1 391.65 494.33 95.78 o 7 5 1 2381.78 2456.35 159.04 o 8 5 1 1688.88 1543.09 186.74 o -8 6 1 5580.33 5551.77 581.74 o -7 6 1 9433.57 10132.72 321.64 o -6 6 1 239.21 305.01 88.94 o -5 6 1 18558.74 18835.24 450.57 o -4 6 1 26969.74 27414.68 571.62 o -3 6 1 13245.74 13621.26 186.86 o -2 6 1 52029.90 51096.70 640.46 o -1 6 1 12012.73 11689.14 182.12 o 0 6 1 18569.97 17742.36 254.58 o 1 6 1 39137.02 38277.30 510.41 o 2 6 1 3161.65 3360.65 70.93 o 3 6 1 14331.14 13655.06 199.23 o 4 6 1 19989.02 19568.45 269.73 o 5 6 1 2387.89 2102.68 140.13 o 6 6 1 21028.59 22096.74 523.15 o 7 6 1 5330.02 5244.74 222.25 o 8 6 1 2328.32 2508.28 267.31 o -8 7 1 2669.01 2756.79 391.59 o -7 7 1 995.62 1298.62 164.33 o -6 7 1 16272.20 17006.81 467.20 o -5 7 1 4906.22 4778.40 176.28 o -4 7 1 12110.48 12181.44 298.82 o -3 7 1 50112.27 50347.88 623.71 o -2 7 1 25.71 36.66 35.28 o -1 7 1 99078.73 101302.02 1263.99 o 0 7 1 33104.54 32593.56 439.10 o 1 7 1 9996.91 10131.99 178.36 o 2 7 1 46251.55 47341.28 606.23 o 3 7 1 3672.97 3752.48 82.56 o 4 7 1 6843.48 6796.53 115.72 o 5 7 1 10060.25 10365.91 294.29 o 6 7 1 387.97 415.64 100.89 o 7 7 1 6562.40 6316.41 260.96 o -7 8 1 2073.20 2241.20 272.70 o -6 8 1 325.48 322.73 104.39 o -5 8 1 919.63 752.38 99.50 o -4 8 1 5451.89 5342.98 94.50 o -3 8 1 586.36 611.48 40.83 o -2 8 1 23685.39 23975.13 360.94 o -1 8 1 14683.13 15523.20 233.29 o 0 8 1 12823.88 13174.95 201.06 o 1 8 1 21783.67 22888.52 328.78 o 2 8 1 899.89 1062.65 51.85 o 3 8 1 3078.71 3185.05 77.76 o 4 8 1 372.71 412.59 40.67 o 5 8 1 121.64 -7.82 119.13 o 6 8 1 2858.90 2829.98 168.05 o 7 8 1 4556.51 3957.60 261.60 o -7 9 1 380.46 216.71 241.19 o -6 9 1 737.29 783.46 116.45 o -5 9 1 316.50 288.99 92.93 o -4 9 1 2390.96 2411.83 61.40 o -3 9 1 354.77 300.96 38.00 o -2 9 1 574.99 622.05 44.08 o -1 9 1 33.01 46.90 39.24 o 0 9 1 4543.37 4640.11 106.30 o 1 9 1 1201.20 1354.45 78.10 o 2 9 1 6931.17 7142.74 141.07 o 3 9 1 3157.32 3281.30 93.08 o 4 9 1 202.16 228.16 51.84 o 5 9 1 1395.55 1420.13 132.42 o 6 9 1 12.16 -30.86 109.58 o 7 9 1 42.32 181.33 171.20 o -7 10 1 6555.84 7224.70 410.36 o -6 10 1 8.32 61.87 107.36 o -5 10 1 7463.32 7787.56 278.77 o -4 10 1 9500.77 9673.00 168.39 o -3 10 1 529.21 574.44 50.71 o -2 10 1 35204.27 34957.34 904.31 o -1 10 1 11496.31 11776.85 207.13 o 0 10 1 10168.11 9709.37 180.52 o 1 10 1 34532.71 34851.85 500.28 o 2 10 1 690.91 793.57 56.31 o 3 10 1 22265.57 23109.76 336.56 o 4 10 1 11086.01 11170.34 221.21 o 5 10 1 34.09 79.52 57.66 o 6 10 1 7500.51 7875.95 418.01 o 7 10 1 3274.37 3478.99 293.55 o -7 11 1 1038.80 1122.39 230.61 o -6 11 1 16150.23 16329.51 675.66 o -5 11 1 6388.97 6260.27 262.91 o -4 11 1 11454.50 11549.18 202.98 o -3 11 1 40172.81 40717.92 584.26 o -2 11 1 4.02 8.38 45.92 o -1 11 1 41160.79 41495.55 640.63 o 0 11 1 16957.18 16633.51 267.25 o 1 11 1 6258.70 5892.45 171.98 o 2 11 1 32541.18 32342.37 471.32 o 3 11 1 6505.99 6473.17 147.85 o 4 11 1 7067.75 7039.38 156.87 o 5 11 1 15003.10 15345.44 251.89 o 6 11 1 455.49 262.47 177.11 o 7 11 1 5279.13 5021.32 478.68 o -7 12 1 1960.79 2003.71 273.99 o -6 12 1 448.87 422.25 199.34 o -5 12 1 7589.08 7278.24 130.80 o -4 12 1 6839.11 6996.16 149.31 o -3 12 1 2983.12 2813.71 93.45 o -2 12 1 18597.51 18662.05 305.75 o -1 12 1 5798.75 5769.77 171.49 o 0 12 1 9349.83 8532.14 258.77 o 1 12 1 12433.15 12426.47 221.43 o 2 12 1 116.00 89.29 67.80 o 3 12 1 8064.23 7998.65 167.05 o 4 12 1 6089.67 6110.87 161.68 o 5 12 1 111.88 151.92 55.88 o 6 12 1 6788.69 6822.36 430.44 o -6 13 1 79.49 192.19 413.26 o -5 13 1 80.16 33.26 45.04 o -4 13 1 14.43 114.65 65.55 o -3 13 1 1204.81 1359.42 81.60 o -2 13 1 18.17 39.91 48.68 o -1 13 1 505.67 583.46 65.00 o 0 13 1 731.69 744.66 64.40 o 1 13 1 1868.73 1820.03 86.76 o 2 13 1 13.13 -40.74 60.41 o 3 13 1 487.82 583.20 69.48 o 4 13 1 29.44 38.80 66.29 o 5 13 1 121.04 94.71 53.95 o 6 13 1 1.36 -173.61 181.69 o -6 14 1 167.92 318.59 195.48 o -5 14 1 4052.15 4053.92 134.87 o -4 14 1 2490.58 2577.15 113.00 o -3 14 1 417.48 358.35 70.14 o -2 14 1 8587.17 8399.05 263.39 o -1 14 1 2407.56 2386.90 98.20 o 0 14 1 4332.46 4273.92 124.18 o 1 14 1 16207.52 16774.17 305.51 o 2 14 1 1648.42 1534.33 86.58 o 3 14 1 7657.20 7741.95 194.89 o 4 14 1 7463.28 7553.29 195.83 o 5 14 1 487.54 404.57 93.70 o 6 14 1 5542.10 5689.55 397.55 o -6 15 1 12178.96 12122.10 720.66 o -5 15 1 2225.11 2209.50 193.07 o -4 15 1 9317.46 9407.16 233.42 o -3 15 1 14037.37 14221.40 408.18 o -2 15 1 81.61 -45.88 64.88 o -1 15 1 17572.16 17978.84 334.72 o 0 15 1 13315.19 13848.78 307.38 o 1 15 1 4222.36 4046.37 132.15 o 2 15 1 22799.22 23166.97 459.71 o 3 15 1 3202.79 3156.52 149.41 o 4 15 1 7157.79 7201.60 204.94 o 5 15 1 12927.17 13382.20 386.55 o -5 16 1 6511.59 6443.24 295.88 o -4 16 1 7409.16 7376.55 242.69 o -3 16 1 2045.41 2098.44 124.00 o -2 16 1 16767.06 16964.04 364.80 o -1 16 1 3665.34 3566.53 132.42 o 0 16 1 4454.69 4453.56 146.94 o 1 16 1 8629.37 8569.96 254.73 o 2 16 1 24.26 -76.16 76.16 o 3 16 1 10140.28 9999.87 263.04 o 4 16 1 7449.65 6796.49 206.18 o 5 16 1 1182.82 1040.92 127.09 o -5 17 1 536.59 435.01 213.53 o -4 17 1 325.84 -223.17 223.17 o -3 17 1 3595.59 3643.46 198.53 o -2 17 1 22.53 -0.48 105.43 o -1 17 1 4168.24 3780.17 157.91 o 0 17 1 241.12 194.08 122.23 o 1 17 1 326.56 317.83 97.97 o 2 17 1 784.72 569.20 113.24 o 3 17 1 39.73 -94.10 138.67 o 4 17 1 251.06 320.90 133.48 o 5 17 1 384.51 245.61 231.84 o -4 18 1 558.84 685.61 166.85 o -3 18 1 162.01 203.69 92.89 o -2 18 1 1474.66 1269.78 121.73 o -1 18 1 47.52 63.32 109.29 o 0 18 1 510.81 511.38 155.97 o 1 18 1 2706.73 2890.23 172.67 o 2 18 1 737.16 817.46 152.72 o 3 18 1 3868.87 3591.44 173.59 o 4 18 1 3192.04 3175.30 229.18 o -4 19 1 4484.44 4364.84 241.34 o -3 19 1 6878.06 6856.86 288.97 o -2 19 1 6.75 -150.95 150.95 o -1 19 1 8463.84 8544.94 333.02 o 0 19 1 9057.95 9531.39 387.44 o 1 19 1 1548.25 1512.63 152.40 o 2 19 1 15125.22 15283.79 468.97 o 3 19 1 3419.69 2968.30 202.15 o -3 20 1 366.53 424.19 188.23 o -2 20 1 10841.87 11258.58 395.62 o -1 20 1 2837.23 2813.95 240.81 o 0 20 1 4607.16 4498.85 259.99 o 1 20 1 13219.54 13095.24 441.10 o 2 20 1 647.02 662.92 159.78 o 3 20 1 8267.58 8657.98 417.69 o -1 21 1 2869.66 2955.08 353.22 o 0 21 1 1428.05 1173.12 171.33 o 1 21 1 526.64 468.45 160.61 o -7 0 2 11813.70 12276.93 242.21 o -6 0 2 14245.71 14667.38 297.15 o -5 0 2 1784.32 1754.54 67.05 o -4 0 2 51634.66 50529.61 865.66 o -3 0 2 7527.94 6893.96 163.29 o -2 0 2 15372.16 14529.71 282.56 o -1 0 2 84471.25 84605.05 1456.87 o 0 0 2 20324.18 11437.95 5893.18 o 1 0 2 69071.40 69237.91 1229.73 o 2 0 2 20674.95 19719.77 395.26 o 3 0 2 143.35 317.92 88.45 o 4 0 2 17710.26 18000.83 445.74 o 5 0 2 10643.36 10754.47 251.99 o 6 0 2 1528.97 1665.23 166.61 o 7 0 2 14268.00 15289.47 367.59 o -8 1 2 6542.63 6794.54 348.74 o -7 1 2 4834.00 4722.27 144.05 o -6 1 2 4061.45 4225.08 83.59 o -5 1 2 22820.92 23151.43 296.52 o -4 1 2 850.79 848.61 35.19 o -3 1 2 25043.02 23576.19 300.58 o -2 1 2 56658.67 55964.55 727.63 o -1 1 2 15757.07 16267.17 225.43 o 0 1 2 55031.46 23180.39 10391.63 o 1 1 2 14610.38 14337.14 211.05 o 2 1 2 1220.39 1158.09 38.72 o 3 1 2 13731.93 13325.72 203.57 o 4 1 2 1013.33 966.10 46.94 o 5 1 2 8672.17 8666.83 173.55 o 6 1 2 12923.34 13443.35 216.80 o 7 1 2 285.95 185.03 52.10 o 8 1 2 7186.64 7081.36 485.77 o -8 2 2 259.90 397.88 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