# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 021029A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 432.20 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.8410 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 24.0210 _cell_length_b 10.5633 _cell_length_c 16.4096 _cell_angle_alpha 90.000 _cell_angle_beta 100.900 _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 2 0 0 33401.14 14602.19 300.83 o 4 0 0 22886.33 24863.10 502.75 o 6 0 0 24607.98 24958.30 524.82 o 8 0 0 18174.41 17340.57 403.01 o 10 0 0 3137.44 3238.20 141.39 o 12 0 0 1724.29 1805.91 119.58 o 14 0 0 1485.70 1526.06 122.58 o 16 0 0 206.65 136.17 88.74 o 18 0 0 3326.68 2974.55 190.22 o 20 0 0 123.60 32.13 111.68 o 22 0 0 699.97 754.54 149.99 o 24 0 0 523.69 391.75 137.72 o 26 0 0 161.56 130.04 145.34 o 28 0 0 79.68 192.76 162.16 o 1 1 0 6598.92 4995.13 81.47 o 3 1 0 7166.65 8659.75 251.58 o 5 1 0 562.48 750.04 42.13 o 7 1 0 3215.92 2890.84 82.72 o 9 1 0 7546.81 7064.79 303.44 o 11 1 0 4085.62 4517.67 185.33 o 13 1 0 105.90 126.22 53.01 o 15 1 0 916.15 813.39 77.36 o 17 1 0 51.98 17.49 71.90 o 19 1 0 195.58 157.97 75.15 o 21 1 0 779.11 721.10 93.06 o 23 1 0 16.70 -32.54 82.75 o 25 1 0 69.90 75.88 106.55 o 27 1 0 89.26 216.51 94.15 o 0 2 0 18373.34 17110.71 248.54 o 2 2 0 5406.43 5691.08 71.78 o 4 2 0 39462.00 39767.27 509.20 o 6 2 0 5481.01 5642.80 82.25 o 8 2 0 3346.31 3180.28 72.77 o 10 2 0 4.79 -11.66 31.59 o 12 2 0 783.21 733.41 68.57 o 14 2 0 375.49 397.79 47.68 o 16 2 0 9.53 -53.36 52.24 o 18 2 0 87.76 63.59 62.23 o 20 2 0 332.26 380.84 64.99 o 22 2 0 218.92 182.90 67.71 o 24 2 0 2.31 71.72 77.56 o 26 2 0 5.44 113.20 86.19 o 1 3 0 85.78 7.77 23.60 o 3 3 0 50496.73 54492.29 529.41 o 5 3 0 2628.75 2392.01 60.12 o 7 3 0 5224.39 5528.27 219.23 o 9 3 0 2421.86 2667.81 76.09 o 11 3 0 3721.17 3211.31 85.05 o 13 3 0 823.56 974.13 58.37 o 15 3 0 631.64 573.42 54.20 o 17 3 0 21.62 64.83 62.60 o 19 3 0 24.25 -10.43 65.56 o 21 3 0 457.03 556.97 72.40 o 23 3 0 1.09 -5.83 69.73 o 25 3 0 3.45 -27.56 81.51 o 27 3 0 116.10 246.63 152.22 o 0 4 0 47030.14 48762.86 683.23 o 2 4 0 593.99 778.80 33.24 o 4 4 0 59.73 4.88 25.84 o 6 4 0 19281.57 19529.89 222.95 o 8 4 0 20.16 5.39 25.56 o 10 4 0 4592.56 4688.83 146.22 o 12 4 0 1504.95 1652.15 70.31 o 14 4 0 2.40 -41.16 59.17 o 16 4 0 1229.91 1413.01 78.88 o 18 4 0 2536.29 2477.02 100.55 o 20 4 0 802.00 774.64 81.52 o 22 4 0 179.83 177.27 74.91 o 24 4 0 177.18 129.37 155.29 o 26 4 0 32.03 163.87 123.09 o 1 5 0 417.49 551.68 34.50 o 3 5 0 3767.12 3817.31 106.50 o 5 5 0 394.23 400.13 48.60 o 7 5 0 1148.14 1218.15 48.68 o 9 5 0 3523.08 2997.57 72.89 o 11 5 0 418.57 403.82 55.22 o 13 5 0 1532.10 1279.63 69.98 o 15 5 0 279.06 250.65 57.37 o 17 5 0 151.37 38.76 61.22 o 19 5 0 12.42 -118.35 78.90 o 21 5 0 29.90 96.50 95.51 o 23 5 0 22.99 86.04 97.00 o 25 5 0 15.62 -65.91 111.40 o 0 6 0 5.35 73.43 48.68 o 2 6 0 1189.22 1100.13 47.37 o 4 6 0 1512.46 1559.91 53.36 o 6 6 0 3026.38 2925.00 73.09 o 8 6 0 622.74 543.35 43.67 o 10 6 0 124.40 218.29 53.36 o 12 6 0 19.38 -63.04 42.02 o 14 6 0 273.72 222.10 57.95 o 16 6 0 83.62 132.07 62.28 o 18 6 0 0.01 -69.47 105.55 o 20 6 0 133.51 371.85 99.37 o 22 6 0 0.00 -23.43 92.10 o 24 6 0 20.27 157.73 143.03 o 1 7 0 169.91 123.39 41.74 o 3 7 0 1272.33 1354.28 58.70 o 5 7 0 628.30 454.39 43.00 o 7 7 0 960.46 1023.11 55.23 o 9 7 0 1489.49 1495.44 64.36 o 11 7 0 2240.24 2228.91 90.78 o 13 7 0 4376.68 4762.77 173.96 o 15 7 0 0.29 -36.59 70.87 o 17 7 0 146.67 239.01 85.96 o 19 7 0 8.96 -66.54 89.49 o 21 7 0 117.90 237.10 101.62 o 23 7 0 5.53 207.98 117.85 o 0 8 0 1071.20 1014.70 105.65 o 2 8 0 38.78 -39.55 44.00 o 4 8 0 1.34 -29.14 43.15 o 6 8 0 1248.30 1293.76 65.86 o 8 8 0 16.92 40.21 46.42 o 10 8 0 575.71 561.79 56.35 o 12 8 0 20.29 82.67 59.98 o 14 8 0 355.94 243.75 90.28 o 16 8 0 310.57 422.14 98.41 o 18 8 0 12.22 5.48 202.69 o 20 8 0 6.48 172.74 111.50 o 1 9 0 175.02 201.79 50.47 o 3 9 0 129.85 107.48 50.97 o 5 9 0 52.02 20.39 65.36 o 7 9 0 61.90 68.04 65.58 o 9 9 0 271.39 297.35 86.43 o 11 9 0 17.34 115.38 111.21 o 13 9 0 9.74 -1.38 157.17 o 15 9 0 169.93 115.41 94.79 o 17 9 0 189.68 351.36 110.42 o 19 9 0 38.35 189.21 115.05 o 0 10 0 272.50 152.95 78.30 o 2 10 0 366.31 394.19 60.24 o 4 10 0 237.66 205.72 60.12 o 6 10 0 18.32 56.00 71.22 o 8 10 0 69.85 141.75 72.19 o 10 10 0 53.46 95.72 78.85 o 12 10 0 50.56 114.59 76.18 o 14 10 0 153.04 92.61 100.58 o 16 10 0 30.32 123.39 137.68 o 1 11 0 8.53 23.95 60.76 o 3 11 0 123.67 236.64 77.66 o 5 11 0 109.09 52.93 106.95 o 7 11 0 438.61 635.35 85.85 o 9 11 0 35.81 23.84 80.91 o 11 11 0 99.87 27.69 88.02 o 13 11 0 30.19 14.58 87.43 o 0 12 0 116.91 107.09 157.57 o 2 12 0 1.81 -93.64 131.68 o 4 12 0 27.75 -77.42 85.42 o 6 12 0 4.35 -4.67 92.08 o 8 12 0 1.09 137.34 87.85 o -27 1 1 94.42 104.66 82.80 o -25 1 1 102.07 95.24 121.07 o -23 1 1 414.07 432.83 93.84 o -21 1 1 781.29 949.76 94.70 o -19 1 1 100.52 31.30 98.68 o -17 1 1 110.89 76.69 94.09 o -15 1 1 3352.81 3485.74 123.18 o -13 1 1 970.64 1162.63 72.46 o -11 1 1 4989.38 5064.20 225.61 o -9 1 1 5060.33 5216.74 122.66 o -7 1 1 13316.02 14819.56 449.28 o -5 1 1 4607.31 4666.83 77.40 o -3 1 1 463.00 424.39 18.78 o -1 1 1 1279.44 1505.99 32.19 o 1 1 1 5624.78 6462.22 102.79 o 3 1 1 57464.26 60896.96 676.52 o 5 1 1 7078.74 7139.68 107.36 o 7 1 1 1639.20 1965.40 69.93 o 9 1 1 10794.25 10928.66 209.44 o 11 1 1 16.81 14.73 46.66 o 13 1 1 985.80 1308.70 80.11 o 15 1 1 1761.76 1758.66 94.77 o 17 1 1 1074.66 1002.88 87.11 o 19 1 1 148.66 134.28 74.27 o 21 1 1 339.21 367.23 93.05 o 23 1 1 34.72 34.83 84.29 o 25 1 1 9.68 102.48 104.66 o 27 1 1 0.85 -10.60 117.53 o -26 2 1 53.80 58.34 81.39 o -24 2 1 66.30 180.60 77.44 o -22 2 1 702.23 812.33 114.08 o -20 2 1 2645.39 2356.04 143.41 o -18 2 1 3348.23 3507.49 206.29 o -16 2 1 175.58 141.32 50.41 o -14 2 1 49.25 -6.13 40.49 o -12 2 1 704.21 614.04 45.92 o -10 2 1 1793.38 1523.12 55.74 o -8 2 1 1231.99 1592.91 52.60 o -6 2 1 16425.09 16707.48 260.70 o -4 2 1 7693.10 8158.02 100.04 o -2 2 1 57053.64 59509.61 566.36 o 0 2 1 7296.96 6756.59 108.79 o 2 2 1 513.27 459.56 25.37 o 4 2 1 28510.78 28891.72 417.25 o 6 2 1 4042.31 3700.44 63.21 o 8 2 1 29.57 23.88 26.03 o 10 2 1 2190.82 2427.57 69.27 o 12 2 1 10698.97 10771.63 228.26 o 14 2 1 21.74 -44.81 48.64 o 16 2 1 95.46 102.40 62.95 o 18 2 1 678.63 740.43 136.22 o 20 2 1 914.72 901.52 75.08 o 22 2 1 36.08 28.40 64.28 o 24 2 1 1.20 14.08 80.61 o 26 2 1 1.58 233.95 118.44 o -27 3 1 10.84 5.42 92.27 o -25 3 1 81.57 140.45 83.30 o -23 3 1 17.52 -102.17 68.11 o -21 3 1 131.30 181.02 74.89 o -19 3 1 8.12 59.91 57.98 o -17 3 1 44.92 32.30 54.92 o -15 3 1 876.67 780.31 69.17 o -13 3 1 638.56 666.78 89.99 o -11 3 1 5334.45 5732.63 117.07 o -9 3 1 10.92 13.53 29.12 o -7 3 1 24.75 62.35 30.56 o -5 3 1 12004.35 12106.64 147.46 o -3 3 1 6.14 0.03 20.54 o -1 3 1 29262.14 33663.62 354.45 o 1 3 1 437.36 620.49 26.08 o 3 3 1 1555.40 1808.10 41.14 o 5 3 1 8239.77 8042.09 106.84 o 7 3 1 4307.83 4293.79 74.64 o 9 3 1 5506.44 5537.08 93.38 o 11 3 1 985.23 889.19 57.62 o 13 3 1 523.13 521.82 57.70 o 15 3 1 18.33 10.00 46.69 o 17 3 1 138.03 170.31 79.09 o 19 3 1 331.86 389.66 66.51 o 21 3 1 198.00 225.49 70.27 o 23 3 1 1.38 82.57 74.41 o 25 3 1 93.22 200.01 102.75 o -26 4 1 61.62 53.26 108.36 o -24 4 1 11.66 15.70 83.84 o -22 4 1 19.35 18.46 69.38 o -20 4 1 154.19 209.87 67.53 o -18 4 1 2806.72 2850.35 135.78 o -16 4 1 303.33 384.50 57.63 o -14 4 1 12.95 56.93 46.79 o -12 4 1 1304.95 1492.40 66.79 o -10 4 1 291.50 329.25 45.39 o -8 4 1 1963.59 1787.92 54.15 o -6 4 1 4.62 10.55 42.61 o -4 4 1 2070.07 1622.16 44.62 o -2 4 1 471.38 782.68 33.55 o 0 4 1 7.23 0.85 38.42 o 2 4 1 50.65 46.98 22.94 o 4 4 1 1561.14 1688.68 45.52 o 6 4 1 0.15 14.51 26.94 o 8 4 1 34.26 -3.97 29.44 o 10 4 1 3869.62 4296.32 101.18 o 12 4 1 993.43 1145.67 107.62 o 14 4 1 269.02 233.53 70.19 o 16 4 1 768.31 660.07 129.96 o 18 4 1 206.04 357.42 66.80 o 20 4 1 35.83 74.98 71.66 o 22 4 1 233.84 381.50 167.53 o 24 4 1 160.22 3.06 103.27 o 26 4 1 0.00 -163.15 121.51 o -25 5 1 13.22 137.22 112.48 o -23 5 1 8.03 -43.78 89.63 o -21 5 1 18.20 112.85 72.08 o -19 5 1 70.13 12.57 62.40 o -17 5 1 203.69 117.28 63.00 o -15 5 1 1479.77 1493.41 78.50 o -13 5 1 9.97 30.12 45.27 o -11 5 1 260.23 300.73 48.49 o -9 5 1 6178.36 6397.12 111.31 o -7 5 1 513.22 545.06 38.20 o -5 5 1 165.98 38.05 34.51 o -3 5 1 3425.91 3882.27 79.97 o -1 5 1 6437.87 5646.42 92.08 o 1 5 1 1217.11 1417.18 46.21 o 3 5 1 3526.52 2935.48 73.92 o 5 5 1 272.90 228.30 31.94 o 7 5 1 3823.64 4010.66 81.67 o 9 5 1 3935.45 3547.25 80.89 o 11 5 1 168.62 83.40 38.26 o 13 5 1 86.86 78.48 47.63 o 15 5 1 49.51 14.84 53.69 o 17 5 1 172.24 151.28 63.29 o 19 5 1 4.47 135.86 84.53 o 21 5 1 17.51 -55.91 88.14 o 23 5 1 16.38 154.65 99.08 o 25 5 1 38.48 269.69 113.00 o -24 6 1 4.90 122.15 115.01 o -22 6 1 35.19 -126.45 99.32 o -20 6 1 10.56 -96.14 78.17 o -18 6 1 370.54 421.41 73.03 o -16 6 1 788.44 978.33 132.83 o -14 6 1 2122.19 2076.90 90.00 o -12 6 1 2369.34 2762.40 112.18 o -10 6 1 192.85 307.45 44.83 o -8 6 1 2373.42 2503.05 71.65 o -6 6 1 252.90 166.44 35.51 o -4 6 1 3449.25 3827.90 82.95 o -2 6 1 6547.22 6124.96 104.26 o 0 6 1 1020.02 888.63 45.98 o 2 6 1 2822.18 2959.83 101.82 o 4 6 1 1846.47 1933.92 58.57 o 6 6 1 1369.66 1496.54 55.37 o 8 6 1 456.43 442.81 43.68 o 10 6 1 573.71 582.13 47.96 o 12 6 1 997.67 935.74 58.57 o 14 6 1 491.98 440.27 61.48 o 16 6 1 22.25 -108.57 72.38 o 18 6 1 3.63 23.92 110.91 o 20 6 1 113.06 160.49 113.97 o 22 6 1 33.92 -14.76 107.85 o 24 6 1 9.86 -25.31 110.41 o -23 7 1 1.32 99.87 113.26 o -21 7 1 0.58 131.56 94.78 o -19 7 1 1.03 62.68 92.92 o -17 7 1 91.88 176.22 80.86 o -15 7 1 125.59 85.21 62.47 o -13 7 1 503.10 572.61 84.34 o -11 7 1 75.70 108.31 45.06 o -9 7 1 2.58 -38.10 42.07 o -7 7 1 235.20 271.24 42.89 o -5 7 1 167.60 226.60 41.81 o -3 7 1 43.87 104.15 38.19 o -1 7 1 67.67 102.99 39.67 o 1 7 1 114.23 176.43 38.58 o 3 7 1 853.15 868.30 60.62 o 5 7 1 215.08 172.78 40.24 o 7 7 1 3525.99 3870.77 91.91 o 9 7 1 416.92 418.98 48.16 o 11 7 1 55.63 96.37 48.22 o 13 7 1 278.32 347.66 59.80 o 15 7 1 29.63 53.72 71.17 o 17 7 1 10.46 55.47 84.72 o 19 7 1 0.00 22.53 86.21 o 21 7 1 21.85 -10.59 109.31 o -20 8 1 6.03 145.61 174.39 o -18 8 1 3.25 18.41 89.47 o -16 8 1 18.96 74.10 86.38 o -14 8 1 41.50 203.19 81.86 o -12 8 1 630.07 578.50 60.91 o -10 8 1 137.20 71.61 48.45 o -8 8 1 3106.72 3256.39 91.39 o -6 8 1 146.36 81.79 49.05 o -4 8 1 91.57 82.43 43.06 o -2 8 1 101.20 69.20 42.51 o 0 8 1 428.73 414.04 46.59 o 2 8 1 1249.56 1385.69 79.13 o 4 8 1 14.97 -2.87 45.87 o 6 8 1 844.00 842.37 56.24 o 8 8 1 1063.12 861.74 58.14 o 10 8 1 1074.44 924.29 71.19 o 12 8 1 149.98 180.52 66.71 o 14 8 1 35.61 -12.55 62.34 o 16 8 1 57.70 97.12 93.81 o 18 8 1 54.79 -117.98 104.28 o 20 8 1 39.26 71.84 107.07 o -19 9 1 0.17 -122.02 110.83 o -17 9 1 18.47 49.91 102.77 o -15 9 1 36.24 93.32 89.29 o -13 9 1 12.42 -26.40 146.86 o -11 9 1 163.54 171.56 65.20 o -9 9 1 841.78 823.98 62.61 o -7 9 1 4.39 38.34 57.66 o -5 9 1 239.69 214.17 54.13 o -3 9 1 27.90 8.36 46.92 o -1 9 1 106.10 93.15 46.79 o 1 9 1 136.68 -11.64 47.92 o 3 9 1 22.44 51.38 49.01 o 5 9 1 59.08 109.72 49.21 o 7 9 1 458.71 467.05 94.57 o 9 9 1 144.56 121.37 66.47 o 11 9 1 53.04 -30.79 66.66 o 13 9 1 69.18 194.76 68.64 o 15 9 1 0.02 127.73 135.38 o 17 9 1 53.43 148.06 108.75 o 19 9 1 34.11 -19.73 109.99 o -16 10 1 31.01 77.51 112.04 o -14 10 1 27.40 198.66 101.70 o -12 10 1 42.42 66.11 72.36 o -10 10 1 85.47 45.69 79.74 o -8 10 1 5.45 40.53 114.84 o -6 10 1 170.55 215.12 60.83 o -4 10 1 77.10 76.99 74.71 o -2 10 1 8.69 -23.27 52.79 o 0 10 1 3.64 2.44 52.05 o 2 10 1 57.45 117.56 55.93 o 4 10 1 789.64 825.90 80.72 o 6 10 1 476.37 345.37 73.77 o 8 10 1 9.64 -38.55 121.58 o 10 10 1 6.96 -44.83 70.40 o 12 10 1 139.34 108.14 75.22 o 14 10 1 26.00 44.76 92.76 o 16 10 1 36.19 54.24 134.62 o -13 11 1 0.08 176.55 139.37 o -11 11 1 35.06 126.47 156.97 o -9 11 1 76.58 89.23 84.10 o -7 11 1 2.65 28.71 80.49 o -5 11 1 96.33 48.15 78.19 o -3 11 1 1.23 -8.81 63.46 o -1 11 1 0.02 -22.49 61.82 o 1 11 1 108.57 179.46 71.19 o 3 11 1 21.09 28.46 75.27 o 5 11 1 1.37 22.66 81.52 o 7 11 1 0.81 14.83 87.51 o 9 11 1 4.33 -131.72 87.82 o 11 11 1 0.12 -27.29 73.62 o 13 11 1 32.17 150.56 87.97 o -8 12 1 111.21 176.96 93.67 o -6 12 1 8.01 63.96 93.57 o -4 12 1 99.63 111.54 109.19 o -2 12 1 77.37 298.75 155.28 o 0 12 1 0.16 -68.54 87.97 o 2 12 1 5.04 7.49 84.37 o 4 12 1 9.56 13.83 86.80 o 6 12 1 0.08 143.58 94.20 o -28 0 2 51.94 -149.92 171.34 o -26 0 2 523.54 382.56 157.62 o -24 0 2 26.61 114.73 131.56 o -22 0 2 43.77 154.51 105.56 o -20 0 2 1160.19 1275.44 145.46 o -18 0 2 1928.63 1978.19 154.76 o -16 0 2 411.08 350.45 85.70 o -14 0 2 240.53 122.41 74.98 o -12 0 2 347.57 176.00 59.69 o -10 0 2 20999.62 22128.20 501.62 o -8 0 2 10297.24 11224.44 279.01 o -6 0 2 73920.85 80687.46 1545.59 o -4 0 2 2266.33 1895.55 66.27 o -2 0 2 3040.58 2281.37 60.49 o 0 0 2 22122.06 22239.98 441.48 o 2 0 2 37919.13 39576.73 550.51 o 4 0 2 30009.87 31102.61 434.94 o 6 0 2 3372.64 3592.17 129.39 o 8 0 2 3623.31 3737.85 144.65 o 10 0 2 1593.10 1482.48 102.72 o 12 0 2 7951.85 8003.34 264.00 o 14 0 2 6437.95 5904.90 238.66 o 16 0 2 227.81 299.89 102.51 o 18 0 2 0.49 -33.65 94.84 o 20 0 2 2985.17 3035.64 208.51 o 22 0 2 19.34 -59.66 130.03 o 24 0 2 0.12 165.21 157.56 o 26 0 2 26.47 -142.27 165.22 o -27 1 2 5.11 259.19 88.24 o -25 1 2 17.27 -110.81 73.87 o -23 1 2 283.12 131.49 69.14 o -21 1 2 191.31 425.00 142.29 o -19 1 2 446.62 491.27 75.75 o -17 1 2 5.57 39.43 126.97 o -15 1 2 3008.71 3012.54 116.08 o -13 1 2 27.77 61.77 46.30 o -11 1 2 3065.94 3677.96 115.97 o -9 1 2 401.86 310.40 39.41 o -7 1 2 7161.96 7152.05 112.25 o -5 1 2 12108.12 13386.04 207.33 o -3 1 2 1.79 60.75 14.10 o 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