# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' YC40 in P-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 437.43 _exptl_crystal_F_000 2070.00 _reflns_d_resolution_high 0.8001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' _cell_length_a 18.4876 _cell_length_b 18.4876 _cell_length_c 11.5021 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -2 3 0 157.22 75.72 29.91 o -1 3 0 459.93 338.83 81.45 o 0 3 0 1682.06 1749.31 33.94 o -3 4 0 4452.14 4291.26 53.98 o -2 4 0 58877.01 59255.38 156.11 o -1 4 0 3733.03 3700.76 42.21 o 0 4 0 2025.74 2053.36 37.22 o -4 5 0 33153.82 33608.59 145.93 o -3 5 0 2245.92 2217.21 90.46 o -2 5 0 8616.49 8410.82 67.24 o -1 5 0 34964.96 36608.88 138.93 o 0 5 0 3064.19 2959.78 45.60 o -5 6 0 5376.18 5413.38 69.89 o -4 6 0 2400.22 2504.61 53.24 o -3 6 0 69650.51 68157.53 425.05 o -2 6 0 5989.11 5923.17 65.43 o -1 6 0 2895.25 3030.31 54.40 o 0 6 0 3463.41 3104.97 51.33 o -6 7 0 3458.60 3517.93 72.86 o -5 7 0 17974.32 16889.29 125.03 o -4 7 0 31.82 15.70 30.75 o -3 7 0 24.83 42.00 29.48 o -2 7 0 14795.74 14365.17 98.42 o -1 7 0 2444.50 2426.88 47.83 o 0 7 0 1231.80 1384.71 37.65 o -7 8 0 12047.47 11632.44 127.58 o -6 8 0 604.24 664.94 76.99 o -5 8 0 1836.33 1877.96 61.93 o -4 8 0 19507.76 18320.88 128.11 o -3 8 0 1356.02 1444.74 48.78 o -2 8 0 945.94 986.38 41.47 o -1 8 0 18571.01 18424.92 121.00 o 0 8 0 339.30 356.54 35.42 o -8 9 0 1010.19 966.34 52.71 o -7 9 0 380.99 484.23 47.30 o -6 9 0 14885.91 15052.91 213.27 o -5 9 0 679.48 678.41 54.09 o -4 9 0 2057.20 2047.32 52.71 o -3 9 0 14448.50 13990.17 133.52 o -2 9 0 1411.75 1465.73 63.52 o -1 9 0 1035.82 1091.80 44.22 o 0 9 0 10309.79 10164.90 131.08 o -9 10 0 46.45 53.66 40.51 o -8 10 0 18068.47 17409.69 195.66 o -7 10 0 629.71 625.81 65.22 o -6 10 0 226.91 191.95 60.02 o -5 10 0 25251.65 24504.83 163.32 o -4 10 0 72.34 23.12 36.80 o -3 10 0 370.29 410.74 50.06 o -2 10 0 12036.42 12216.89 86.01 o -1 10 0 150.71 106.69 36.69 o 0 10 0 342.02 360.04 46.03 o -10 11 0 29963.63 30011.33 301.82 o -9 11 0 1238.99 1385.77 56.00 o -8 11 0 2584.89 2614.91 60.98 o -7 11 0 36684.54 36968.29 228.22 o -6 11 0 1214.59 1318.53 135.22 o -5 11 0 4207.65 4075.97 56.74 o -4 11 0 40217.52 40407.32 321.02 o -3 11 0 1172.25 1157.66 46.03 o -2 11 0 495.75 516.58 47.94 o -1 11 0 17394.20 18151.52 205.95 o 0 11 0 1543.96 1671.05 56.63 o -11 12 0 1142.39 1136.76 67.87 o -10 12 0 1594.14 1716.23 63.63 o -9 12 0 23482.66 23820.91 263.33 o -8 12 0 859.75 892.32 61.83 o -7 12 0 855.04 987.76 124.19 o -6 12 0 52094.76 52372.76 286.87 o -5 12 0 3586.12 3573.82 59.49 o -4 12 0 2395.64 2417.12 55.15 o -3 12 0 27727.68 28571.15 142.64 o -2 12 0 506.21 507.14 55.15 o -1 12 0 491.46 512.55 57.16 o 0 12 0 2603.12 2653.30 71.58 o -12 13 0 352.08 270.32 87.81 o -11 13 0 8354.64 8862.81 109.66 o -10 13 0 1319.84 1324.47 68.51 o -9 13 0 451.95 425.90 62.25 o -8 13 0 29157.49 29457.21 223.34 o -7 13 0 11.53 51.75 46.03 o -6 13 0 11.95 53.56 39.56 o -5 13 0 21095.57 21432.74 129.17 o -4 13 0 1653.04 1695.65 57.80 o -3 13 0 1296.00 1304.22 59.60 o -2 13 0 9845.85 9861.70 132.99 o -1 13 0 130.09 16.23 35.00 o 0 13 0 93.16 79.01 74.98 o -13 14 0 7680.40 8034.33 107.11 o -12 14 0 899.66 757.84 80.39 o -11 14 0 693.40 559.21 87.28 o -10 14 0 9116.80 8918.17 125.25 o -9 14 0 219.84 205.63 85.37 o -8 14 0 198.49 238.51 75.19 o -7 14 0 23915.01 23944.78 180.07 o -6 14 0 84.80 83.78 51.22 o -5 14 0 880.33 914.37 73.18 o -4 14 0 12854.56 13005.06 113.58 o -3 14 0 506.75 436.93 67.98 o -2 14 0 241.62 257.60 76.78 o -1 14 0 5207.71 5444.03 84.95 o 0 14 0 134.25 141.15 85.27 o -14 15 0 202.46 183.36 97.89 o -13 15 0 971.30 1012.05 99.05 o -12 15 0 7852.70 8058.41 121.75 o -11 15 0 16.34 49.95 44.65 o -10 15 0 181.76 151.55 71.80 o -9 15 0 16635.45 16515.04 158.97 o -8 15 0 257.69 278.49 88.87 o -7 15 0 90.42 184.74 81.45 o -6 15 0 8239.36 8154.07 121.22 o -5 15 0 526.14 518.70 77.31 o -4 15 0 66.29 82.08 74.98 o -3 15 0 8076.91 8409.01 127.05 o -2 15 0 246.39 293.66 83.14 o -1 15 0 79.58 148.47 75.61 o 0 15 0 4109.65 3977.13 167.45 o -15 16 0 90.57 108.17 113.47 o -14 16 0 3051.43 3023.10 125.35 o -13 16 0 87.95 36.27 37.97 o -12 16 0 11.33 19.62 34.47 o -11 16 0 6187.10 6348.54 111.14 o -10 16 0 198.09 244.34 102.55 o -9 16 0 23.62 61.09 80.92 o -8 16 0 7300.07 7312.66 117.29 o -7 16 0 7.66 19.41 19.51 o -6 16 0 48.67 50.90 57.80 o -5 16 0 5882.72 6106.96 112.84 o -4 16 0 46.79 13.26 34.36 o -3 16 0 95.48 153.56 96.51 o -2 16 0 3756.81 3640.10 148.26 o -1 16 0 38.30 75.61 117.08 o 0 16 0 157.94 271.07 132.35 o -16 17 0 6295.95 6616.32 162.36 o -15 17 0 275.57 183.15 103.51 o -14 17 0 40.51 122.70 101.07 o -13 17 0 3043.51 3293.84 124.40 o -12 17 0 28.67 9.97 18.45 o -11 17 0 43.12 56.42 33.94 o -10 17 0 5070.24 5039.34 108.38 o -9 17 0 7.34 -1.38 62.89 o -8 17 0 16.58 11.88 40.94 o -7 17 0 4404.39 4458.18 104.04 o -6 17 0 134.91 7.85 49.42 o -5 17 0 71.98 -10.39 32.56 o -4 17 0 3112.55 2856.81 119.73 o -3 17 0 116.11 91.73 88.23 o -2 17 0 170.51 258.66 143.49 o -1 17 0 5413.01 5821.15 191.10 o 0 17 0 286.51 538.00 152.08 o -17 18 0 305.59 280.29 130.02 o -16 18 0 494.16 423.36 161.73 o -15 18 0 7100.67 7282.33 188.77 o -14 18 0 123.05 212.84 114.96 o -13 18 0 92.82 121.00 103.72 o -12 18 0 2226.19 2292.93 125.03 o -11 18 0 226.69 295.46 119.20 o -10 18 0 40.86 49.74 73.49 o -9 18 0 3443.49 3689.73 122.06 o -8 18 0 19.44 0.64 44.97 o -7 18 0 153.75 45.71 71.05 o -6 18 0 5535.54 5648.39 136.17 o -5 18 0 269.40 293.02 132.03 o -4 18 0 459.18 372.35 132.25 o -3 18 0 4105.97 4271.00 156.21 o -2 18 0 276.10 296.84 154.30 o -1 18 0 72.84 102.55 129.59 o 0 18 0 5741.01 5582.96 195.88 o -18 19 0 26.34 127.26 73.07 o -17 19 0 5891.79 6352.36 196.83 o -16 19 0 210.37 70.74 87.81 o -15 19 0 217.14 195.45 172.23 o -14 19 0 3638.66 3729.40 145.18 o -13 19 0 108.82 90.89 105.84 o -12 19 0 240.20 219.53 140.09 o -11 19 0 2789.72 2765.71 134.79 o -10 19 0 60.88 38.39 58.65 o -9 19 0 161.51 147.73 123.66 o -8 19 0 3018.72 3102.95 136.17 o -7 19 0 104.49 45.81 94.17 o -6 19 0 195.39 103.72 82.51 o -5 19 0 3700.25 3887.20 145.40 o -4 19 0 872.07 666.21 167.03 o -3 19 0 339.51 98.73 105.84 o -2 19 0 4822.21 5259.82 180.18 o -1 19 0 21.91 49.63 91.31 o 0 19 0 9.73 9.76 79.22 o -19 20 0 3291.47 3464.48 210.83 o -18 20 0 18.38 72.22 71.16 o -17 20 0 18.85 -32.88 144.87 o -16 20 0 3946.26 4252.02 201.18 o -15 20 0 105.56 50.69 97.04 o -14 20 0 88.17 48.78 62.99 o -13 20 0 2755.80 3081.85 157.38 o -12 20 0 59.68 27.79 90.04 o -11 20 0 7.02 52.60 128.96 o -10 20 0 2040.46 1959.40 167.77 o -9 20 0 25.76 23.76 91.31 o -8 20 0 15.25 88.13 134.47 o -7 20 0 3375.57 3650.71 152.18 o -6 20 0 305.49 342.76 137.97 o -5 20 0 442.49 405.12 191.21 o -4 20 0 4624.13 4829.68 193.76 o -3 20 0 4.84 94.70 114.75 o -2 20 0 5.33 0.00 163.00 o -1 20 0 3106.70 3379.11 213.59 o 0 20 0 0.03 52.50 53.77 o -18 21 0 3294.30 3390.14 206.80 o -17 21 0 2.85 -147.73 223.87 o -16 21 0 17.70 101.49 155.05 o -15 21 0 3951.55 4103.02 195.03 o -14 21 0 78.50 31.92 166.61 o -13 21 0 73.59 24.92 82.61 o -12 21 0 2822.31 2909.73 163.96 o -11 21 0 0.06 36.06 112.20 o -10 21 0 0.09 27.57 121.11 o -9 21 0 3850.28 4044.05 180.71 o -8 21 0 88.51 108.17 149.11 o -7 21 0 162.69 191.00 129.81 o -6 21 0 3649.24 3968.12 218.57 o -5 21 0 60.71 63.31 173.50 o -4 21 0 7.23 -77.95 102.34 o -3 21 0 3210.77 3612.53 217.94 o -17 22 0 2803.98 3407.96 214.44 o -16 22 0 81.90 100.64 179.01 o -15 22 0 70.63 26.51 189.20 o -14 22 0 3760.34 4113.62 209.35 o -13 22 0 37.76 -38.81 137.65 o -12 22 0 1.16 -22.80 70.63 o -11 22 0 3223.62 3230.53 207.86 o -10 22 0 1.51 -6.36 93.43 o -9 22 0 39.57 -25.77 91.84 o -8 22 0 4423.07 4455.74 206.27 o -7 22 0 49.47 95.87 176.47 o -6 22 0 63.41 44.33 176.89 o -5 22 0 2283.18 2648.21 262.26 o -13 23 0 2315.00 2303.43 226.00 o -12 23 0 31.08 72.01 151.23 o -11 23 0 21.71 37.44 98.95 o -10 23 0 3440.60 3679.55 225.68 o 1 1 1 201.32 148.47 45.50 o -3 2 1 4093.41 4179.27 44.54 o -2 2 1 64.34 39.13 18.98 o -1 2 1 48.65 4.56 15.27 o 0 2 1 3093.10 2076.48 785.20 o 1 2 1 9773.17 9803.69 114.64 o 2 2 1 43.66 90.99 27.36 o -5 3 1 4368.72 4498.38 67.55 o -4 3 1 11234.04 11346.42 109.13 o -3 3 1 0.96 138.50 19.62 o -2 3 1 3408.23 3555.05 38.81 o -1 3 1 8896.12 8813.07 59.60 o 0 3 1 8474.73 8366.28 48.04 o 1 3 1 11576.15 11433.59 100.32 o 2 3 1 2721.85 2880.25 103.51 o 3 3 1 239.63 257.60 36.59 o -7 4 1 142.61 174.98 44.22 o -6 4 1 2010.21 2022.93 38.92 o -5 4 1 292.85 378.60 25.13 o -4 4 1 190.07 281.46 20.47 o -3 4 1 13819.06 13942.24 103.40 o -2 4 1 127.50 147.84 23.33 o -1 4 1 2968.91 3181.32 74.02 o 0 4 1 14532.74 14745.47 72.22 o 1 4 1 4733.95 4402.50 44.75 o 2 4 1 841.56 787.85 38.81 o 3 4 1 4911.07 4943.47 97.04 o 4 4 1 512.13 557.30 54.09 o -9 5 1 406.62 302.46 80.17 o -8 5 1 7656.91 8212.29 106.69 o -7 5 1 437.85 505.97 35.32 o -6 5 1 671.02 624.75 32.35 o -5 5 1 5963.96 5863.15 84.73 o -4 5 1 1177.33 1200.71 25.56 o -3 5 1 5322.87 5208.49 53.98 o -2 5 1 8098.77 8048.12 65.22 o -1 5 1 1190.18 1250.13 43.48 o 0 5 1 2160.30 2162.91 35.85 o 1 5 1 307.89 304.58 25.03 o 2 5 1 971.40 1022.97 44.54 o 3 5 1 2250.91 2966.36 221.65 o 4 5 1 363.93 386.98 62.68 o 5 5 1 2104.16 2015.50 51.43 o -11 6 1 972.46 889.45 42.95 o -10 6 1 721.06 705.56 61.19 o -9 6 1 545.40 588.48 49.31 o -8 6 1 1858.37 2109.57 76.89 o -7 6 1 4912.33 4988.54 90.14 o -6 6 1 947.94 928.58 36.27 o -5 6 1 1711.25 1652.28 33.09 o -4 6 1 4987.85 5061.51 69.78 o -3 6 1 893.61 903.66 28.21 o -2 6 1 1136.72 1083.95 34.47 o -1 6 1 1284.47 1322.46 31.39 o 0 6 1 3225.45 3095.00 56.00 o 1 6 1 915.78 826.78 30.33 o 2 6 1 9874.95 10291.42 145.18 o 3 6 1 25.35 27.47 37.01 o 4 6 1 1819.21 1917.09 83.99 o 5 6 1 1440.88 1596.81 66.60 o 6 6 1 6.75 -22.91 54.09 o -13 7 1 469.32 351.35 81.55 o -12 7 1 1139.61 1205.70 53.77 o -11 7 1 1466.07 1379.94 61.30 o -10 7 1 974.48 865.59 49.84 o -9 7 1 151.39 301.82 44.01 o -8 7 1 1165.28 1173.56 46.66 o -7 7 1 264.60 329.08 45.28 o -6 7 1 1532.23 1648.67 58.86 o -5 7 1 850.32 846.18 23.76 o -4 7 1 45.92 55.46 20.15 o -3 7 1 1728.31 1941.06 48.47 o -2 7 1 314.03 354.11 25.45 o -1 7 1 308.50 338.09 36.27 o 0 7 1 10943.81 11567.86 108.28 o 1 7 1 488.21 470.23 31.60 o 2 7 1 646.63 701.95 55.15 o 3 7 1 4796.73 5194.50 268.42 o 4 7 1 1699.60 1816.76 100.64 o 5 7 1 2034.48 2009.25 74.24 o 6 7 1 3676.42 4185.63 93.01 o 7 7 1 389.25 326.21 80.39 o -15 8 1 299.25 234.48 89.08 o -14 8 1 641.42 634.40 85.58 o -13 8 1 336.50 297.69 66.18 o -12 8 1 67.00 65.96 42.10 o -11 8 1 2174.58 2132.80 55.46 o -10 8 1 293.18 307.34 48.25 o -9 8 1 2014.43 1872.55 51.22 o -8 8 1 3.04 11.77 27.57 o -7 8 1 775.57 771.73 43.48 o -6 8 1 6392.91 6379.51 81.77 o -5 8 1 2169.81 2536.53 113.26 o -4 8 1 368.74 469.28 34.57 o -3 8 1 9255.42 9785.13 99.58 o -2 8 1 7069.00 7469.51 62.78 o -1 8 1 545.99 606.72 44.01 o 0 8 1 726.10 724.33 39.88 o 1 8 1 786.28 726.77 41.04 o 2 8 1 1062.62 1007.17 57.16 o 3 8 1 301.00 297.58 65.01 o 4 8 1 4050.47 3761.74 85.27 o 5 8 1 138.75 62.04 67.24 o 6 8 1 260.58 225.78 82.08 o 7 8 1 1118.10 1037.82 92.58 o 8 8 1 575.31 425.05 101.60 o -17 9 1 1423.32 1293.40 112.94 o -16 9 1 503.35 481.90 112.52 o -15 9 1 64.66 61.30 78.48 o -14 9 1 279.16 350.82 102.34 o -13 9 1 937.30 1003.24 67.66 o -12 9 1 138.81 144.55 53.24 o -11 9 1 397.11 408.93 53.45 o -10 9 1 11961.38 11897.78 116.34 o -9 9 1 39.08 66.71 51.33 o -8 9 1 678.52 728.15 46.34 o -7 9 1 36.18 22.27 30.33 o -6 9 1 1338.45 1375.70 61.51 o -5 9 1 883.77 841.62 36.59 o -4 9 1 347.56 324.20 38.39 o -3 9 1 67.75 72.33 33.72 o -2 9 1 662.22 664.41 39.45 o -1 9 1 2571.93 2499.73 46.77 o 0 9 1 0.83 -0.21 9.33 o 1 9 1 713.21 730.37 60.13 o 2 9 1 6860.42 7207.88 101.07 o 3 9 1 56.93 126.41 56.63 o 4 9 1 834.47 708.42 76.99 o 5 9 1 674.62 538.85 90.46 o 6 9 1 123.80 190.79 109.98 o 7 9 1 143.33 193.97 90.46 o 8 9 1 1064.28 862.41 112.41 o 9 9 1 154.35 198.53 115.60 o -19 10 1 55.13 49.84 48.04 o -18 10 1 2.15 51.22 51.65 o -17 10 1 238.93 252.19 107.43 o -16 10 1 77.98 35.53 40.94 o -15 10 1 580.46 599.19 105.84 o -14 10 1 287.43 258.76 82.40 o -13 10 1 351.67 379.24 61.62 o -12 10 1 509.39 603.54 57.06 o -11 10 1 1435.03 1444.74 62.04 o -10 10 1 3223.08 3272.63 67.13 o -9 10 1 3121.41 3225.87 150.70 o -8 10 1 425.50 453.69 50.48 o -7 10 1 983.11 1057.44 62.99 o -6 10 1 172.52 170.21 53.77 o -5 10 1 847.46 833.24 40.09 o -4 10 1 6936.94 7040.63 73.71 o -3 10 1 1941.59 2048.06 49.21 o -2 10 1 342.76 328.86 43.27 o -1 10 1 415.09 547.86 46.45 o 0 10 1 3203.99 3277.62 52.18 o 1 10 1 1530.22 1554.82 60.87 o 2 10 1 350.23 269.16 72.65 o 3 10 1 86.80 68.51 67.45 o 4 10 1 565.66 381.04 84.84 o 5 10 1 75.26 120.26 68.08 o 6 10 1 386.63 424.10 107.75 o 7 10 1 158.68 115.38 64.90 o 8 10 1 14.42 -1.48 56.74 o 9 10 1 955.54 937.28 123.76 o 10 10 1 26.15 -1.80 100.11 o -21 11 1 7.26 -40.30 144.87 o -20 11 1 4.83 48.68 131.40 o -19 11 1 16.85 16.76 57.90 o -18 11 1 75.85 31.60 60.45 o -17 11 1 223.45 243.71 139.46 o -16 11 1 117.13 74.13 87.60 o -15 11 1 414.80 364.50 81.66 o -14 11 1 1577.22 1566.91 69.25 o -13 11 1 777.23 859.86 65.12 o -12 11 1 616.48 656.14 68.19 o -11 11 1 541.29 453.48 69.78 o -10 11 1 2743.42 2696.35 61.09 o -9 11 1 119.22 202.98 52.28 o -8 11 1 4801.98 4963.83 100.54 o -7 11 1 452.97 474.90 36.69 o -6 11 1 1824.06 1963.86 46.03 o -5 11 1 457.47 551.47 46.45 o -4 11 1 5658.27 5637.90 71.05 o -3 11 1 1258.14 1342.08 41.57 o -2 11 1 1712.42 1800.75 49.74 o -1 11 1 937.08 868.56 52.81 o 0 11 1 1000.53 951.81 49.95 o 1 11 1 108.65 113.47 74.34 o 2 11 1 123.96 120.47 75.40 o 3 11 1 1212.93 1220.65 79.22 o 4 11 1 151.74 175.41 92.48 o 5 11 1 111.50 94.49 118.99 o 6 11 1 434.92 422.40 121.75 o 7 11 1 348.66 227.59 118.35 o 8 11 1 235.62 232.04 135.75 o 9 11 1 35.84 -20.36 44.22 o 10 11 1 1.65 -9.76 57.48 o 11 11 1 9.72 -78.05 165.23 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