# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' LD0704 in P-1, MENZEL/DAHLENBURG, RM 128' _shelx_refln_list_code 4 _shelx_F_calc_maximum 378.00 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7600 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.6578 _cell_length_b 14.7640 _cell_length_c 18.5300 _cell_angle_alpha 68.701 _cell_angle_beta 86.357 _cell_angle_gamma 86.228 _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 3 0 0 3185.60 3389.20 56.57 o 4 0 0 1368.65 1610.28 50.72 o 5 0 0 346.18 437.12 40.79 o 6 0 0 8610.54 9092.84 139.61 o 7 0 0 43254.71 43374.12 480.64 o 8 0 0 15474.24 15455.64 218.89 o 9 0 0 178.58 342.07 75.13 o 10 0 0 3192.96 3130.21 102.67 o 11 0 0 667.02 673.17 81.40 o 12 0 0 509.07 569.23 93.55 o 13 0 0 1806.12 1731.60 120.30 o 14 0 0 935.88 1363.82 209.11 o 15 0 0 8216.25 8793.03 259.63 o 16 0 0 1267.47 1861.58 223.33 o 17 0 0 3057.78 3917.85 266.22 o -17 1 0 110.04 -13.73 194.86 o -16 1 0 2213.07 2557.55 253.82 o -15 1 0 43.93 273.82 150.23 o -14 1 0 10978.02 10970.38 241.62 o -13 1 0 6040.88 6801.10 315.43 o -12 1 0 229.11 145.24 94.32 o -11 1 0 406.09 510.33 92.31 o -10 1 0 378.39 237.66 75.64 o -9 1 0 5070.56 5481.82 125.06 o -8 1 0 2992.44 2773.22 90.48 o -7 1 0 17478.67 17274.55 228.07 o -6 1 0 67100.02 66704.77 694.85 o -5 1 0 7659.31 7729.13 118.40 o -4 1 0 5439.58 5779.14 113.28 o -3 1 0 1806.10 2091.49 70.62 o -2 1 0 162.33 245.78 40.53 o 3 1 0 842.34 1001.13 54.63 o 4 1 0 8998.24 8987.85 110.40 o 5 1 0 6840.96 6834.74 99.59 o 6 1 0 1308.83 1275.24 52.58 o 7 1 0 17809.29 18505.11 220.82 o 8 1 0 3072.50 2966.62 118.59 o 9 1 0 18035.25 18301.33 235.45 o 10 1 0 1087.79 1117.25 80.06 o 11 1 0 6714.12 6472.45 143.03 o 12 1 0 3917.87 4027.94 129.84 o 13 1 0 77.80 57.04 99.90 o 14 1 0 1753.40 1553.43 133.07 o 15 1 0 175.75 469.42 150.50 o 16 1 0 5826.26 6038.53 237.76 o 17 1 0 2918.24 3050.38 294.85 o -17 2 0 255.19 3.55 316.38 o -16 2 0 47.60 237.45 169.28 o -15 2 0 921.59 551.77 172.91 o -14 2 0 879.43 1345.17 158.40 o -13 2 0 11963.19 12070.43 307.64 o -12 2 0 28197.16 27846.38 388.27 o -11 2 0 1898.88 2097.75 117.86 o -10 2 0 1895.46 1615.71 91.40 o -9 2 0 180.01 187.56 68.06 o -8 2 0 65.74 183.46 53.60 o -7 2 0 9027.67 8515.75 144.05 o -6 2 0 3143.42 3708.78 98.69 o -5 2 0 117779.27 121098.10 1363.06 o -4 2 0 4811.26 4887.13 102.38 o -3 2 0 12258.28 12056.82 166.74 o -2 2 0 369.52 446.56 42.13 o -1 2 0 9582.67 6477.56 187.63 o 2 2 0 6148.34 6073.88 71.46 o 3 2 0 4125.08 4072.44 61.00 o 4 2 0 5095.61 5006.25 75.59 o 5 2 0 22162.45 21975.17 234.82 o 6 2 0 538.16 771.01 47.43 o 7 2 0 5020.19 5167.30 99.25 o 8 2 0 2470.27 2064.48 77.52 o 9 2 0 6.03 57.65 69.44 o 10 2 0 30856.88 29938.79 351.48 o 11 2 0 9109.59 8897.38 170.60 o 12 2 0 6932.92 7252.90 164.20 o 13 2 0 19772.39 19658.95 330.96 o 14 2 0 113.26 220.43 144.90 o 15 2 0 151.33 70.75 141.29 o 16 2 0 38.34 -107.56 148.00 o 17 2 0 385.42 511.56 158.59 o -17 3 0 1639.01 1570.95 215.99 o -16 3 0 85.61 105.41 193.31 o -15 3 0 190.70 315.05 187.97 o -14 3 0 792.38 692.67 189.87 o -13 3 0 2857.25 3092.50 247.00 o -12 3 0 5359.49 5233.33 297.02 o -11 3 0 72020.05 70489.46 789.68 o -10 3 0 315.89 350.90 97.77 o -9 3 0 9540.57 8833.56 164.47 o -8 3 0 6482.89 6264.53 127.94 o -7 3 0 550.87 369.17 46.95 o -6 3 0 26634.29 27066.80 373.73 o -5 3 0 137.52 -14.41 70.56 o -4 3 0 97231.73 100209.50 1100.78 o -3 3 0 5895.76 5388.09 93.78 o -2 3 0 711.94 860.32 25.73 o -1 3 0 85095.68 83274.98 799.43 o 0 3 0 20686.41 21290.46 183.70 o 1 3 0 2795.00 3736.34 78.53 o 2 3 0 10322.85 10917.40 118.53 o 3 3 0 7011.48 7409.89 94.12 o 4 3 0 6364.67 6289.07 89.15 o 5 3 0 1724.98 1833.60 54.91 o 6 3 0 29060.69 28482.45 300.86 o 7 3 0 5287.77 5056.20 96.88 o 8 3 0 197.03 188.30 63.29 o 9 3 0 4745.72 4714.86 107.50 o 10 3 0 614.97 557.13 87.90 o 11 3 0 13502.79 13583.55 213.72 o 12 3 0 18859.19 18924.04 276.58 o 13 3 0 5423.22 6490.23 226.62 o 14 3 0 21801.33 21706.69 307.44 o 15 3 0 1519.89 1337.61 146.37 o 16 3 0 815.98 658.47 134.64 o 17 3 0 5.99 98.26 156.28 o -17 4 0 5717.17 5887.34 287.52 o -16 4 0 323.70 561.66 203.14 o -15 4 0 653.67 548.96 162.97 o -14 4 0 27.54 -92.03 164.12 o -13 4 0 1595.70 1511.55 119.77 o -12 4 0 12638.01 12652.86 293.80 o -11 4 0 612.11 577.50 100.93 o -10 4 0 34836.68 34808.68 455.15 o -9 4 0 12039.01 11384.57 209.29 o -8 4 0 14537.02 13858.25 202.46 o -7 4 0 17634.46 17312.07 254.39 o -6 4 0 1281.77 1356.67 138.02 o -5 4 0 359.41 422.87 53.42 o -4 4 0 4020.73 4253.95 74.91 o -3 4 0 4346.62 4547.33 66.60 o -2 4 0 38716.90 38869.78 322.46 o -1 4 0 2166.10 2275.03 49.48 o 0 4 0 24890.17 25581.55 296.72 o 1 4 0 9517.98 9864.28 136.38 o 2 4 0 13627.08 13579.34 181.68 o 3 4 0 1857.11 2157.34 62.53 o 4 4 0 5.86 -32.44 32.44 o 5 4 0 17722.46 17819.64 202.09 o 6 4 0 21561.06 22018.04 246.55 o 7 4 0 14365.69 14277.57 163.53 o 8 4 0 21478.76 20346.65 227.11 o 9 4 0 3680.53 3351.03 82.16 o 10 4 0 887.77 830.62 68.27 o 11 4 0 13.85 -49.11 71.15 o 12 4 0 612.69 857.63 99.54 o 13 4 0 14938.40 14795.43 234.64 o 14 4 0 148.66 154.16 121.26 o 15 4 0 11936.93 12745.15 234.59 o 16 4 0 3348.41 3392.32 166.42 o 17 4 0 445.02 566.54 222.25 o -16 5 0 9864.47 9919.84 325.92 o -15 5 0 34.74 760.42 285.56 o -14 5 0 2661.38 2693.50 190.98 o -13 5 0 307.87 226.17 169.30 o -12 5 0 371.18 209.53 207.80 o -11 5 0 8347.50 7944.24 164.74 o -10 5 0 4435.46 4308.55 108.48 o -9 5 0 14433.73 14241.43 185.98 o -8 5 0 6798.01 6642.28 113.00 o -7 5 0 7989.97 8216.40 155.57 o -6 5 0 25495.16 25885.69 277.25 o -5 5 0 326.82 170.80 36.93 o -4 5 0 3025.59 3270.40 64.62 o -3 5 0 231.85 145.83 36.98 o -2 5 0 637.37 728.42 25.29 o -1 5 0 41675.94 43407.04 340.12 o 0 5 0 7284.32 7759.94 93.64 o 1 5 0 18661.68 20093.80 223.20 o 2 5 0 46811.21 49213.54 565.70 o 3 5 0 1113.03 1177.76 43.05 o 4 5 0 2667.38 2700.49 69.40 o 5 5 0 170.39 143.97 44.24 o 6 5 0 15042.02 15031.71 186.99 o 7 5 0 21525.28 20847.00 246.62 o 8 5 0 1220.82 1329.87 82.64 o 9 5 0 36266.88 35947.76 398.32 o 10 5 0 10011.11 9672.71 146.34 o 11 5 0 1571.93 1643.65 78.95 o 12 5 0 791.95 851.56 77.81 o 13 5 0 1365.74 1370.04 98.32 o 14 5 0 1058.14 1187.34 146.73 o 15 5 0 1707.18 1917.26 125.84 o 16 5 0 3055.37 3641.46 185.18 o 17 5 0 3555.42 3749.92 237.31 o -16 6 0 56.09 348.50 205.98 o -15 6 0 8467.24 8034.29 268.06 o -14 6 0 2003.64 2304.94 203.53 o -13 6 0 3627.36 3494.99 190.76 o -12 6 0 7086.03 7065.34 215.72 o -11 6 0 47.82 13.48 109.15 o -10 6 0 4086.02 3888.90 139.87 o -9 6 0 282.89 180.40 69.45 o -8 6 0 3611.72 3530.64 88.54 o -7 6 0 10308.02 10583.31 143.96 o -6 6 0 108.35 72.91 55.91 o -5 6 0 26344.11 25819.46 292.15 o -4 6 0 3150.49 3134.81 71.17 o -3 6 0 5708.96 6522.76 82.92 o -2 6 0 274.68 282.65 26.84 o -1 6 0 1142.81 1185.28 37.92 o 0 6 0 17391.50 17303.04 184.74 o 1 6 0 66007.42 66844.81 770.80 o 2 6 0 16725.36 16193.42 181.42 o 3 6 0 70220.66 71940.20 817.47 o 4 6 0 3028.23 3188.73 77.78 o 5 6 0 8197.54 8374.14 137.37 o 6 6 0 1737.34 1593.10 67.85 o 7 6 0 254.36 261.85 67.38 o 8 6 0 17657.94 17375.04 227.34 o 9 6 0 19.52 20.10 72.54 o 10 6 0 12257.76 11923.40 192.88 o 11 6 0 6494.32 6661.38 152.91 o 12 6 0 1774.39 1800.32 117.23 o 13 6 0 1580.35 1809.29 127.43 o 14 6 0 663.31 754.92 129.30 o 15 6 0 3013.67 2960.69 173.04 o 16 6 0 698.46 1120.18 188.94 o 17 6 0 681.15 1386.61 261.42 o -16 7 0 295.90 181.39 239.33 o -15 7 0 1081.40 1166.95 223.09 o -14 7 0 1477.22 1620.07 257.73 o -13 7 0 9017.35 9162.93 266.75 o -12 7 0 1501.54 1628.71 142.84 o -11 7 0 5613.77 5682.02 152.59 o -10 7 0 3267.89 3113.89 102.84 o -9 7 0 1219.99 1201.23 81.79 o -8 7 0 458.49 457.50 61.93 o -7 7 0 531.39 404.12 62.57 o -6 7 0 30038.03 29214.07 344.46 o -5 7 0 2352.29 2222.79 101.69 o -4 7 0 17319.77 17063.41 190.24 o -3 7 0 26222.57 26039.64 240.16 o -2 7 0 2168.91 2012.93 43.24 o -1 7 0 1210.09 1021.74 41.03 o 0 7 0 6632.81 6404.69 97.73 o 1 7 0 13910.89 13258.00 171.89 o 2 7 0 68856.66 69690.84 641.46 o 3 7 0 59.94 -58.05 58.05 o 4 7 0 71295.96 70042.14 819.51 o 5 7 0 7868.71 7878.80 139.75 o 6 7 0 20726.54 20570.25 315.31 o 7 7 0 2460.13 2561.02 93.31 o 8 7 0 326.28 222.82 80.31 o 9 7 0 3258.28 3412.83 123.70 o 10 7 0 2198.74 2096.31 104.43 o 11 7 0 1841.75 2045.72 110.62 o 12 7 0 11983.76 11744.95 277.17 o 13 7 0 76.09 252.72 116.87 o 14 7 0 1970.41 1891.94 143.42 o 15 7 0 145.24 223.11 143.39 o 16 7 0 3067.20 3477.38 226.24 o -15 8 0 35.22 -66.96 290.30 o -14 8 0 363.47 450.83 155.43 o -13 8 0 159.11 95.26 163.20 o -12 8 0 13018.14 12498.78 248.93 o -11 8 0 487.12 363.87 103.81 o -10 8 0 5968.84 5862.88 142.80 o -9 8 0 12428.05 12071.94 178.20 o -8 8 0 48.04 60.15 58.33 o -7 8 0 19.99 70.21 53.65 o -6 8 0 2610.23 2645.39 92.53 o -5 8 0 27799.86 27763.49 278.10 o -4 8 0 17734.71 16946.55 183.90 o -3 8 0 6849.96 7089.80 91.50 o -2 8 0 13911.08 13313.49 140.65 o -1 8 0 3100.72 3050.98 60.88 o 0 8 0 1994.12 2124.15 59.31 o 1 8 0 6999.06 7410.13 108.34 o 2 8 0 51.69 90.30 50.68 o 3 8 0 45165.09 45630.66 449.49 o 4 8 0 6102.84 6080.98 115.74 o 5 8 0 9116.75 8523.72 168.74 o 6 8 0 11006.26 11355.39 186.57 o 7 8 0 10902.00 10905.61 187.91 o 8 8 0 5445.64 5579.66 170.43 o 9 8 0 100.44 157.54 89.36 o 10 8 0 5274.83 5153.34 157.76 o 11 8 0 10340.97 10096.75 249.32 o 12 8 0 73.19 292.15 132.22 o 13 8 0 14388.50 14434.22 315.96 o 14 8 0 599.72 1069.33 246.29 o 15 8 0 602.39 538.24 192.95 o 16 8 0 405.68 455.95 205.40 o -15 9 0 1366.44 1717.13 216.01 o -14 9 0 4.80 53.30 175.32 o -13 9 0 19.56 -154.83 154.83 o -12 9 0 49.99 -20.42 172.93 o -11 9 0 10802.57 10829.77 212.44 o -10 9 0 9351.95 9022.71 185.05 o -9 9 0 1714.90 1606.72 109.99 o -8 9 0 18264.56 17973.16 247.83 o -7 9 0 165.19 -18.40 61.30 o -6 9 0 7392.79 7183.90 130.20 o -5 9 0 2165.97 2182.65 86.09 o -4 9 0 3882.60 3869.62 80.78 o -3 9 0 40421.17 40844.97 400.34 o -2 9 0 244.91 207.37 43.17 o -1 9 0 21991.92 22208.77 231.21 o 0 9 0 3744.44 3706.00 81.20 o 1 9 0 16319.50 16158.83 186.56 o 2 9 0 61.37 128.87 52.62 o 3 9 0 717.86 743.44 76.96 o 4 9 0 10999.56 11261.87 149.88 o 5 9 0 3069.89 2833.14 90.21 o 6 9 0 303.92 180.58 123.17 o 7 9 0 24365.03 24403.49 329.45 o 8 9 0 2030.12 2214.12 113.55 o 9 9 0 3158.62 3257.75 131.64 o 10 9 0 67.05 15.71 94.57 o 11 9 0 2668.92 2693.64 153.28 o 12 9 0 3016.54 2926.93 174.28 o 13 9 0 1702.41 1824.26 263.13 o 14 9 0 11701.30 12710.88 324.02 o 15 9 0 3383.69 3701.67 227.08 o -14 10 0 3905.72 4079.96 264.37 o -13 10 0 3.49 -56.35 167.92 o -12 10 0 234.39 -58.53 146.20 o -11 10 0 80.78 41.51 122.66 o -10 10 0 10189.35 9910.05 246.77 o -9 10 0 16508.47 16374.83 250.35 o -8 10 0 387.59 246.12 139.26 o -7 10 0 26400.23 26279.40 303.17 o -6 10 0 131.68 59.22 56.35 o -5 10 0 16669.47 16844.95 252.17 o -4 10 0 16.93 0.64 58.70 o -3 10 0 493.37 367.46 53.84 o -2 10 0 13463.34 13335.31 159.66 o -1 10 0 4605.12 4462.55 92.38 o 0 10 0 12205.40 11944.08 158.47 o 1 10 0 19052.60 19048.73 223.92 o 2 10 0 11232.58 10987.19 153.22 o 3 10 0 7543.19 7453.30 135.98 o 4 10 0 7195.61 7152.55 124.34 o 5 10 0 8656.26 8548.25 151.62 o 6 10 0 5053.16 5037.22 125.10 o 7 10 0 3034.58 2993.40 173.48 o 8 10 0 33297.21 33176.13 479.55 o 9 10 0 325.76 154.45 98.54 o 10 10 0 1886.84 1993.56 138.02 o 11 10 0 63.43 58.52 148.63 o 12 10 0 289.91 372.18 175.14 o 13 10 0 1517.63 2056.64 183.01 o 14 10 0 2748.09 3023.99 286.87 o 15 10 0 5150.17 6587.09 351.91 o -13 11 0 4741.36 4869.42 357.04 o -12 11 0 93.14 58.46 154.07 o -11 11 0 802.19 498.21 161.14 o -10 11 0 641.90 736.34 134.93 o -9 11 0 2095.80 2019.23 144.63 o -8 11 0 22389.18 22432.22 391.19 o -7 11 0 720.49 551.08 103.78 o -6 11 0 20734.29 20865.09 409.28 o -5 11 0 5167.22 4955.47 138.77 o -4 11 0 11902.51 11768.81 193.67 o -3 11 0 1311.72 1397.88 70.44 o -2 11 0 136.51 227.51 68.93 o -1 11 0 3680.91 3749.64 92.12 o 0 11 0 20885.38 21396.62 241.80 o 1 11 0 443.97 442.69 64.17 o 2 11 0 31688.51 32494.98 332.85 o 3 11 0 4018.50 4121.14 107.29 o 4 11 0 1146.90 1102.35 81.13 o 5 11 0 2856.98 2829.69 100.02 o 6 11 0 3864.26 3912.40 120.08 o 7 11 0 2854.87 2703.07 108.67 o 8 11 0 44.44 -86.38 105.15 o 9 11 0 17084.63 17007.27 284.74 o 10 11 0 9176.78 8779.12 230.38 o 11 11 0 496.45 735.87 155.08 o 12 11 0 4739.81 4095.07 250.82 o 13 11 0 49.61 215.99 240.54 o 14 11 0 44.98 72.98 262.64 o -12 12 0 8265.90 8263.46 341.77 o -11 12 0 131.44 195.79 171.14 o -10 12 0 5757.84 5529.80 317.21 o -9 12 0 212.51 -53.38 115.93 o -8 12 0 233.66 183.39 135.24 o -7 12 0 8879.05 8719.09 202.35 o -6 12 0 2457.68 2435.81 121.33 o -5 12 0 10530.08 10446.59 223.81 o -4 12 0 17819.54 17437.63 257.05 o -3 12 0 1314.27 1175.80 85.80 o -2 12 0 1662.99 1575.55 81.82 o -1 12 0 645.83 598.94 69.80 o 0 12 0 1866.39 1953.24 81.42 o 1 12 0 17394.55 17633.37 219.84 o 2 12 0 498.05 692.15 96.86 o 3 12 0 30827.75 31134.08 333.16 o 4 12 0 3325.43 3514.39 116.04 o 5 12 0 233.63 172.06 80.69 o 6 12 0 2231.08 2058.60 113.55 o 7 12 0 237.62 75.86 144.28 o 8 12 0 1137.56 926.90 132.48 o 9 12 0 3096.49 3051.39 194.65 o 10 12 0 6157.16 5819.27 275.56 o 11 12 0 4777.05 4893.69 238.29 o 12 12 0 92.70 -5.03 184.26 o 13 12 0 4613.08 4760.06 265.31 o -11 13 0 5884.89 5675.13 755.06 o -10 13 0 2442.96 2496.92 352.30 o -9 13 0 3229.70 3091.16 174.32 o -8 13 0 1559.44 1492.85 137.09 o -7 13 0 72.17 -64.30 110.49 o -6 13 0 4288.40 4075.23 165.56 o -5 13 0 3875.26 4224.76 162.78 o -4 13 0 4149.97 3924.92 172.93 o -3 13 0 26128.13 25460.75 332.06 o -2 13 0 3169.13 2936.36 107.57 o -1 13 0 3549.93 3556.27 103.21 o 0 13 0 975.26 1014.34 79.40 o 1 13 0 212.09 151.13 75.05 o 2 13 0 3177.46 3108.07 117.23 o 3 13 0 373.84 386.78 91.27 o 4 13 0 13547.04 13483.83 262.36 o 5 13 0 12721.26 12559.57 273.39 o 6 13 0 360.91 339.12 108.48 o 7 13 0 9308.99 9188.72 204.23 o 8 13 0 497.01 498.76 150.45 o 9 13 0 650.05 438.96 153.38 o 10 13 0 388.93 259.10 178.34 o 11 13 0 7.60 14.99 224.61 o 12 13 0 5411.42 5114.47 297.48 o 13 13 0 2519.00 3085.50 430.55 o -10 14 0 2428.75 2547.43 265.52 o -9 14 0 10619.76 11021.95 521.21 o -8 14 0 604.05 301.95 191.97 o -7 14 0 239.35 171.80 132.78 o -6 14 0 423.78 448.87 149.30 o -5 14 0 1859.49 1910.64 196.09 o -4 14 0 3698.12 4194.18 277.47 o -3 14 0 663.27 522.76 100.65 o -2 14 0 19731.93 19568.06 264.19 o -1 14 0 6125.47 6126.76 154.48 o 0 14 0 619.19 640.58 85.07 o 1 14 0 2691.31 2782.75 106.66 o 2 14 0 1121.57 1143.39 101.34 o 3 14 0 142.67 -86.86 86.86 o 4 14 0 798.49 666.91 95.03 o 5 14 0 2176.63 2023.95 122.87 o 6 14 0 20260.58 20651.24 407.11 o 7 14 0 397.16 404.81 151.42 o 8 14 0 13269.70 13346.18 324.56 o 9 14 0 1305.12 834.76 187.10 o 10 14 0 847.38 881.07 200.38 o 11 14 0 113.17 253.10 185.75 o -9 15 0 258.72 125.01 272.90 o -8 15 0 11674.49 12020.64 387.36 o -7 15 0 6587.15 7270.24 315.13 o -6 15 0 338.56 258.57 190.04 o -5 15 0 2469.69 3033.58 229.52 o -4 15 0 6.95 -46.53 172.56 o -3 15 0 2213.86 2180.45 138.03 o -2 15 0 294.56 223.70 141.24 o -1 15 0 6331.92 6466.50 174.59 o 0 15 0 9461.49 9816.68 199.89 o 1 15 0 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