# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' auring in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 489.95 _exptl_crystal_F_000 2240.00 _reflns_d_resolution_high 0.8399 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 19.9453 _cell_length_b 14.0691 _cell_length_c 20.7624 _cell_angle_alpha 90.000 _cell_angle_beta 106.209 _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 4 0 0 3684.39 4065.00 53.03 o 6 0 0 13287.06 12356.90 111.87 o 8 0 0 1563.24 1400.16 60.88 o 10 0 0 1251.81 1495.71 69.93 o 12 0 0 733.47 858.22 71.34 o 14 0 0 3876.52 3914.17 174.71 o 16 0 0 55.25 98.24 94.49 o 18 0 0 1500.77 1297.75 153.05 o 20 0 0 2230.66 2124.89 184.89 o 22 0 0 1029.10 1028.18 186.43 o 1 1 0 5657.46 3142.34 264.53 o 2 1 0 39251.20 38102.17 929.28 o 3 1 0 525.39 286.58 47.18 o 4 1 0 2790.20 2936.66 42.79 o 5 1 0 3196.73 3413.70 53.92 o 6 1 0 1542.58 1629.35 43.70 o 7 1 0 5387.48 5465.62 58.68 o 8 1 0 193.52 312.86 27.61 o 9 1 0 1242.30 1280.13 43.02 o 10 1 0 5076.30 5278.50 71.54 o 11 1 0 2315.16 2279.09 56.34 o 12 1 0 2009.61 2161.02 106.38 o 13 1 0 67.57 82.17 34.59 o 14 1 0 1126.93 1132.95 81.44 o 15 1 0 621.36 607.42 80.62 o 16 1 0 83.56 23.66 65.77 o 17 1 0 42.57 33.24 69.44 o 18 1 0 139.82 207.58 80.15 o 19 1 0 2.17 -41.23 77.33 o 20 1 0 169.85 194.06 92.83 o 21 1 0 27.75 -31.75 87.48 o 22 1 0 133.45 59.61 96.53 o 0 2 0 44562.07 40083.73 232.34 o 1 2 0 7856.82 7415.37 265.93 o 2 2 0 9796.05 8533.00 324.89 o 3 2 0 508.11 544.12 29.63 o 4 2 0 926.46 931.86 33.67 o 5 2 0 10637.14 11026.40 97.24 o 6 2 0 1191.08 1151.50 46.16 o 7 2 0 1111.22 1070.92 48.40 o 8 2 0 34224.72 35405.13 561.47 o 9 2 0 120.16 74.25 32.01 o 10 2 0 3979.81 3635.72 83.09 o 11 2 0 12472.27 11657.37 192.69 o 12 2 0 3385.27 3545.54 85.88 o 13 2 0 2552.37 2327.19 80.52 o 14 2 0 949.76 934.17 74.81 o 15 2 0 3.06 -14.84 55.09 o 16 2 0 3189.82 3112.48 125.13 o 17 2 0 10.08 -32.83 66.10 o 18 2 0 458.55 441.16 88.55 o 19 2 0 269.17 344.20 89.15 o 20 2 0 90.71 122.15 88.94 o 21 2 0 42.12 27.68 90.16 o 22 2 0 14.18 47.53 96.56 o 1 3 0 5104.57 6511.37 69.81 o 2 3 0 9816.60 9321.87 70.78 o 3 3 0 4017.01 4602.28 55.96 o 4 3 0 3449.34 3406.16 52.07 o 5 3 0 627.73 655.35 34.63 o 6 3 0 9886.26 9892.46 94.49 o 7 3 0 1848.12 2178.43 57.94 o 8 3 0 2065.24 2084.79 61.06 o 9 3 0 14651.10 14541.47 191.18 o 10 3 0 1562.05 1501.78 62.58 o 11 3 0 47.59 75.22 37.70 o 12 3 0 2655.56 2869.25 82.29 o 13 3 0 5911.79 6105.67 198.82 o 14 3 0 101.62 74.90 52.94 o 15 3 0 297.08 407.78 67.91 o 16 3 0 121.92 111.94 63.64 o 17 3 0 1345.86 1265.23 105.14 o 18 3 0 470.36 641.38 94.74 o 19 3 0 13.30 4.55 79.01 o 20 3 0 128.63 116.81 89.74 o 21 3 0 654.98 718.86 112.65 o 22 3 0 0.13 -92.60 92.60 o 0 4 0 40.36 11.48 33.62 o 1 4 0 42243.93 42984.32 340.59 o 3 4 0 3570.21 3337.14 53.99 o 4 4 0 2634.18 2842.53 71.31 o 5 4 0 2603.57 2778.95 59.42 o 6 4 0 280.05 257.42 30.93 o 7 4 0 3.88 34.37 23.23 o 8 4 0 8405.84 8421.08 142.36 o 9 4 0 14.55 40.87 32.68 o 10 4 0 2076.15 2269.33 70.29 o 11 4 0 356.98 337.46 45.80 o 12 4 0 355.18 433.86 53.11 o 13 4 0 38.03 54.29 43.66 o 14 4 0 43.84 -51.69 51.69 o 15 4 0 8966.61 8538.86 232.71 o 16 4 0 3599.45 3538.27 119.92 o 17 4 0 949.34 1020.72 99.93 o 18 4 0 0.32 44.67 75.76 o 19 4 0 2.43 -64.75 79.01 o 20 4 0 1427.32 1375.82 125.60 o 21 4 0 1010.17 1245.83 127.82 o 22 4 0 27.68 6.98 99.34 o 1 5 0 723.45 691.48 45.03 o 2 5 0 6394.77 6288.28 78.80 o 3 5 0 6377.48 6116.77 79.09 o 4 5 0 8266.74 8667.64 94.03 o 5 5 0 620.67 696.52 47.18 o 6 5 0 58.40 61.04 31.04 o 7 5 0 26.60 11.89 29.59 o 8 5 0 1358.69 1328.24 54.27 o 9 5 0 242.91 208.69 38.41 o 10 5 0 1352.96 1452.55 67.87 o 11 5 0 0.29 -14.29 37.66 o 12 5 0 4.72 -8.60 41.36 o 13 5 0 22.24 8.24 45.37 o 14 5 0 230.79 259.34 61.00 o 15 5 0 626.05 727.70 80.55 o 16 5 0 196.30 307.98 75.35 o 17 5 0 2755.33 2729.51 117.95 o 18 5 0 1323.50 1274.21 111.22 o 19 5 0 29.54 -3.82 80.43 o 20 5 0 165.29 106.99 90.79 o 21 5 0 169.38 206.96 103.59 o 0 6 0 9231.39 9392.45 145.59 o 1 6 0 529.29 532.37 42.84 o 2 6 0 5553.94 5429.74 81.43 o 3 6 0 618.21 571.83 44.60 o 4 6 0 6989.89 7232.37 93.17 o 5 6 0 928.40 924.78 53.86 o 6 6 0 55.93 5.72 32.40 o 7 6 0 763.64 735.15 51.83 o 8 6 0 1859.19 1901.43 62.81 o 9 6 0 1120.17 1263.00 78.64 o 10 6 0 3.06 -8.11 37.50 o 11 6 0 10.06 14.39 41.87 o 12 6 0 643.27 642.00 60.51 o 13 6 0 1617.94 1561.75 84.74 o 14 6 0 127.47 58.13 58.12 o 15 6 0 593.98 697.40 82.19 o 16 6 0 871.12 1061.64 94.70 o 17 6 0 1608.74 1387.55 105.64 o 18 6 0 20.21 -70.44 72.41 o 19 6 0 257.19 156.20 86.38 o 20 6 0 1.42 -21.02 95.81 o 21 6 0 492.31 504.07 119.51 o 1 7 0 15758.35 14884.91 140.94 o 2 7 0 5049.61 5221.28 86.40 o 3 7 0 4260.99 4432.67 82.35 o 4 7 0 1648.29 1634.31 61.29 o 5 7 0 473.06 548.61 48.59 o 6 7 0 2897.94 2730.70 73.96 o 7 7 0 1601.13 1884.26 69.17 o 8 7 0 201.82 264.40 45.66 o 9 7 0 965.95 948.47 60.69 o 10 7 0 1010.82 940.49 57.87 o 11 7 0 189.66 208.28 49.46 o 12 7 0 1298.00 1315.20 75.34 o 13 7 0 1018.66 940.98 78.33 o 14 7 0 12.61 12.81 58.36 o 15 7 0 17.07 -53.00 61.13 o 16 7 0 49.55 277.41 180.11 o 17 7 0 2.05 -10.58 77.31 o 18 7 0 194.60 197.36 88.82 o 19 7 0 1.63 69.09 93.12 o 20 7 0 0.36 -78.52 95.69 o 0 8 0 327.65 334.16 63.23 o 1 8 0 1449.52 1241.48 62.66 o 2 8 0 30.69 33.74 36.45 o 3 8 0 498.87 492.01 49.46 o 4 8 0 865.49 961.21 59.84 o 5 8 0 117.77 157.59 41.49 o 6 8 0 47.90 22.98 43.00 o 7 8 0 214.22 242.37 46.88 o 8 8 0 41.30 -30.58 42.20 o 9 8 0 175.78 222.88 52.82 o 10 8 0 719.51 789.32 60.65 o 11 8 0 6751.85 6349.56 114.52 o 12 8 0 75.57 94.94 56.11 o 13 8 0 115.32 124.56 58.11 o 14 8 0 197.29 182.80 67.46 o 15 8 0 144.79 146.37 71.26 o 16 8 0 1357.98 1248.00 109.97 o 17 8 0 290.16 227.29 91.67 o 18 8 0 237.71 151.59 91.97 o 19 8 0 75.48 48.87 97.52 o 20 8 0 19.32 49.32 103.90 o 1 9 0 3953.87 3936.86 90.18 o 2 9 0 924.62 931.72 67.86 o 3 9 0 2534.25 2495.05 80.65 o 4 9 0 2889.44 2768.72 81.22 o 5 9 0 3018.37 2890.50 83.81 o 6 9 0 0.02 -24.35 43.28 o 7 9 0 257.47 230.68 60.03 o 8 9 0 614.25 584.34 70.29 o 9 9 0 1181.46 1110.56 83.78 o 10 9 0 363.58 403.56 72.43 o 11 9 0 0.15 -33.44 59.85 o 12 9 0 1478.75 1394.39 96.25 o 13 9 0 39.38 -60.04 64.31 o 14 9 0 36.40 31.51 73.74 o 15 9 0 1.28 9.73 70.86 o 16 9 0 236.72 218.84 86.58 o 17 9 0 1162.54 1101.81 110.50 o 18 9 0 297.95 376.68 97.81 o 19 9 0 17.65 -21.66 94.84 o 0 10 0 270.46 218.80 72.27 o 1 10 0 1447.64 1390.03 83.30 o 2 10 0 1.86 -31.62 43.06 o 3 10 0 256.64 197.96 50.72 o 4 10 0 43.62 40.86 52.77 o 5 10 0 332.50 352.65 63.91 o 6 10 0 1539.31 1578.52 90.18 o 7 10 0 774.16 878.90 80.22 o 8 10 0 264.19 213.34 65.18 o 9 10 0 1568.26 1681.20 94.83 o 10 10 0 68.87 98.08 68.57 o 11 10 0 77.87 11.00 70.14 o 12 10 0 202.08 203.16 78.06 o 13 10 0 1416.77 1329.03 103.56 o 14 10 0 742.79 643.38 93.69 o 15 10 0 22.77 38.17 81.25 o 16 10 0 608.49 530.25 106.41 o 17 10 0 8.23 -63.51 86.08 o 18 10 0 118.77 37.66 94.59 o 1 11 0 71.04 39.73 55.75 o 2 11 0 1167.50 1190.46 96.01 o 3 11 0 2904.22 2800.26 106.13 o 4 11 0 409.51 552.16 74.59 o 5 11 0 163.68 94.11 63.72 o 6 11 0 307.02 257.53 68.07 o 7 11 0 1304.67 1267.97 92.37 o 8 11 0 318.68 356.30 71.73 o 9 11 0 663.42 672.97 89.48 o 10 11 0 59.44 26.97 70.02 o 11 11 0 3.10 -68.96 68.96 o 12 11 0 269.25 348.22 85.25 o 13 11 0 187.91 207.45 85.23 o 14 11 0 1192.74 1236.48 110.46 o 15 11 0 17.05 -78.86 78.86 o 16 11 0 1940.46 1938.02 146.72 o 17 11 0 127.30 127.61 95.75 o 0 12 0 944.03 1047.87 159.71 o 1 12 0 83.03 -22.01 62.72 o 2 12 0 36.48 -11.93 65.28 o 3 12 0 135.09 132.05 64.46 o 4 12 0 891.49 942.15 88.11 o 5 12 0 489.14 503.49 79.23 o 6 12 0 439.15 344.77 86.36 o 7 12 0 865.55 1101.02 94.08 o 8 12 0 26.08 -38.08 64.90 o 9 12 0 332.09 377.28 87.21 o 10 12 0 865.84 791.11 99.51 o 11 12 0 135.00 62.32 80.67 o 12 12 0 434.12 380.22 93.25 o 13 12 0 100.97 26.83 82.61 o 14 12 0 235.38 150.75 87.86 o 15 12 0 34.16 53.11 89.63 o 1 13 0 605.17 568.74 90.72 o 2 13 0 1089.51 1239.08 106.56 o 3 13 0 401.59 377.03 82.19 o 4 13 0 350.18 350.10 83.20 o 5 13 0 1444.84 1334.65 109.39 o 6 13 0 482.48 607.20 88.90 o 7 13 0 6.32 60.41 74.05 o 8 13 0 1267.95 1375.06 117.59 o 9 13 0 241.08 114.13 85.06 o 10 13 0 0.49 12.35 80.80 o 11 13 0 955.59 876.54 109.60 o 12 13 0 18.11 -57.56 81.89 o 13 13 0 3.30 -89.86 89.86 o 14 13 0 578.65 619.91 97.90 o 0 14 0 2764.85 2618.61 185.78 o 1 14 0 39.91 2.55 77.81 o 2 14 0 592.37 650.10 99.41 o 3 14 0 392.48 386.25 92.47 o 4 14 0 1399.56 1500.14 117.54 o 5 14 0 49.70 17.37 82.37 o 6 14 0 677.93 674.17 100.98 o 7 14 0 11.48 -59.45 91.00 o 8 14 0 466.93 424.86 102.04 o 9 14 0 1569.46 1612.23 132.51 o 10 14 0 182.96 -5.18 94.57 o 11 14 0 70.22 315.34 199.70 o 12 14 0 346.18 405.23 99.65 o 1 15 0 1136.03 1240.84 119.99 o 2 15 0 207.81 213.04 94.62 o 3 15 0 816.88 1021.76 119.90 o 4 15 0 846.17 879.11 111.52 o 5 15 0 657.25 756.05 110.15 o 6 15 0 11.60 -2.11 88.77 o 7 15 0 33.15 88.70 102.86 o 8 15 0 74.77 -35.52 95.77 o 9 15 0 45.85 -10.62 99.13 o 10 15 0 2.49 -44.79 98.88 o 0 16 0 85.87 6.79 141.57 o 1 16 0 195.15 84.42 98.23 o 2 16 0 141.55 212.35 106.88 o 3 16 0 1028.05 1100.49 127.98 o 4 16 0 316.50 292.65 105.93 o 5 16 0 379.95 462.95 108.69 o 6 16 0 26.48 -43.89 102.25 o -23 0 1 1461.10 1622.95 207.46 o -21 0 1 43.71 26.53 128.91 o -19 0 1 1080.21 1072.46 152.11 o -17 0 1 25.43 -66.76 90.58 o -15 0 1 116.83 79.79 88.34 o -13 0 1 122.88 67.86 47.50 o -11 0 1 18080.30 18365.38 368.98 o -9 0 1 15521.43 14850.02 218.23 o -7 0 1 180.34 88.08 35.31 o -5 0 1 224366.20 227629.59 2406.13 o 1 0 1 26751.97 14924.12 2733.94 o 3 0 1 16035.25 17551.42 157.13 o 5 0 1 331.11 371.03 31.22 o 7 0 1 5425.37 5404.21 154.57 o 9 0 1 5391.72 5395.22 128.61 o 11 0 1 987.18 880.66 68.01 o 13 0 1 4522.81 4613.16 123.72 o 15 0 1 236.20 257.65 95.32 o 17 0 1 87.62 195.45 105.75 o 19 0 1 154.87 61.14 111.84 o 21 0 1 820.29 976.15 170.68 o -23 1 1 33.44 53.71 105.09 o -22 1 1 56.24 -67.17 96.89 o -21 1 1 762.85 896.05 116.48 o -20 1 1 2.73 -39.50 84.60 o -19 1 1 780.56 725.13 100.82 o -18 1 1 29.19 38.47 74.67 o -17 1 1 2.99 -1.29 67.76 o -16 1 1 2695.72 2614.15 118.93 o -15 1 1 1443.48 1460.47 88.64 o -14 1 1 407.42 526.69 61.22 o -13 1 1 1267.98 1279.97 65.34 o -12 1 1 790.43 745.07 53.40 o -11 1 1 730.01 742.11 54.53 o -10 1 1 308.95 345.34 37.54 o -9 1 1 16.32 -10.38 27.22 o -8 1 1 789.19 885.49 46.51 o -7 1 1 888.38 737.20 44.57 o -6 1 1 14323.89 14333.02 100.27 o -5 1 1 13343.00 13372.89 130.75 o -4 1 1 2315.25 2784.09 44.53 o -3 1 1 11573.77 11365.87 375.88 o -1 1 1 11.53 19.02 6.03 o 0 1 1 24114.24 14632.04 1783.80 o 1 1 1 46434.11 46545.07 715.64 o 2 1 1 285.60 185.34 10.93 o 3 1 1 527.54 562.96 21.83 o 4 1 1 4441.81 4980.61 47.07 o 5 1 1 12018.77 12433.76 112.01 o 6 1 1 13144.66 13150.58 123.48 o 7 1 1 3241.00 3202.07 45.71 o 8 1 1 1175.21 1100.18 56.48 o 9 1 1 5378.53 5676.64 72.14 o 10 1 1 491.36 602.43 39.11 o 11 1 1 1499.08 1484.74 52.38 o 12 1 1 665.43 693.36 45.57 o 13 1 1 572.15 678.42 50.76 o 14 1 1 1655.73 1511.55 86.90 o 15 1 1 0.10 2.97 60.71 o 16 1 1 660.03 736.12 87.77 o 17 1 1 1298.40 1204.00 103.90 o 18 1 1 31.11 47.04 74.53 o 19 1 1 279.51 145.55 85.22 o 20 1 1 75.33 62.82 85.60 o 21 1 1 200.80 248.67 96.75 o 22 1 1 22.21 -61.99 97.91 o -22 2 1 12.40 -63.10 96.20 o -21 2 1 7.28 -30.45 88.88 o -20 2 1 57.05 106.27 88.19 o -19 2 1 399.04 341.84 91.70 o -18 2 1 58.93 -7.88 72.00 o -17 2 1 614.55 607.80 86.56 o -16 2 1 3.87 -24.23 64.15 o -15 2 1 818.65 928.13 89.05 o -14 2 1 430.74 447.43 60.20 o -13 2 1 1504.28 1608.69 73.50 o -12 2 1 1981.75 2086.63 74.29 o -11 2 1 6238.41 5919.72 98.23 o -10 2 1 126.95 114.31 34.78 o -9 2 1 493.52 683.12 48.96 o -8 2 1 9059.39 9094.14 100.10 o -7 2 1 6170.90 6141.43 85.06 o -6 2 1 6785.87 6696.99 88.57 o -5 2 1 13488.85 12613.48 110.16 o -4 2 1 14559.92 14294.79 112.44 o -3 2 1 4818.09 5639.92 46.60 o -2 2 1 48.56 97.19 13.74 o 0 2 1 55.41 38.01 10.52 o 1 2 1 160.75 333.64 26.80 o 2 2 1 4156.64 4036.74 101.75 o 3 2 1 99681.22 107255.26 612.32 o 4 2 1 7792.50 7998.86 65.64 o 5 2 1 51678.28 52903.12 380.41 o 6 2 1 17404.47 16536.43 122.37 o 7 2 1 751.66 714.76 42.40 o 8 2 1 4421.63 4295.83 67.38 o 9 2 1 10301.22 10476.51 101.19 o 10 2 1 1109.41 1174.57 53.23 o 11 2 1 141.77 214.93 37.70 o 12 2 1 2149.58 2072.77 68.06 o 13 2 1 47.35 -2.94 42.31 o 14 2 1 117.00 81.33 56.18 o 15 2 1 748.86 869.26 80.41 o 16 2 1 573.93 670.14 85.84 o 17 2 1 2.75 -67.36 67.36 o 18 2 1 467.25 537.79 93.70 o 19 2 1 556.53 539.88 97.15 o 20 2 1 34.40 10.40 84.57 o 21 2 1 0.23 -41.46 87.09 o 22 2 1 17.65 -79.78 95.88 o -22 3 1 18.99 -3.61 95.70 o -21 3 1 335.63 366.23 102.94 o -20 3 1 663.11 767.77 114.71 o -19 3 1 16.06 -41.28 77.39 o -18 3 1 3397.04 3292.78 138.17 o -17 3 1 197.40 165.32 75.20 o -16 3 1 316.56 345.68 71.90 o -15 3 1 1854.60 1695.71 90.17 o -14 3 1 1050.66 1155.36 76.69 o -13 3 1 614.65 735.58 60.95 o -12 3 1 7305.63 7152.60 256.01 o -11 3 1 16810.05 16967.33 194.63 o -10 3 1 884.86 883.31 57.03 o -9 3 1 4987.82 4801.64 84.00 o -8 3 1 236.08 321.02 38.96 o -7 3 1 7666.01 8344.47 93.20 o -6 3 1 2616.62 2445.25 60.91 o -5 3 1 1576.47 1654.59 41.00 o -4 3 1 7969.81 7277.64 93.42 o -3 3 1 5375.71 5390.51 56.49 o -2 3 1 48539.19 47894.93 245.60 o -1 3 1 28048.46 28070.75 131.29 o 0 3 1 3713.55 4757.10 54.01 o 1 3 1 4247.46 4762.68 54.35 o 2 3 1 14953.92 16394.43 103.37 o 3 3 1 4184.77 4271.48 63.94 o 4 3 1 2365.12 2673.68 47.98 o 5 3 1 111.18 132.12 22.47 o 6 3 1 172.26 227.84 24.03 o 7 3 1 1980.34 2005.22 56.18 o 8 3 1 3752.32 3525.06 75.10 o 9 3 1 859.30 994.83 54.17 o 10 3 1 6688.63 6969.33 100.33 o 11 3 1 1804.92 1896.59 68.99 o 12 3 1 716.80 729.61 58.15 o 13 3 1 450.26 500.86 54.53 o 14 3 1 1215.83 1168.64 85.26 o 15 3 1 217.95 294.68 67.88 o 16 3 1 7432.61 7151.74 152.57 o 17 3 1 418.24 493.44 83.85 o 18 3 1 22.98 -24.91 73.91 o 19 3 1 36.99 -65.43 78.73 o 20 3 1 160.35 59.64 88.95 o 21 3 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