# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bbb in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.53 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8411 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 4.8750 _cell_length_b 13.4170 _cell_length_c 18.1300 _cell_angle_alpha 90.000 _cell_angle_beta 103.643 _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 4329.93 4366.75 114.86 o 2 0 0 1176.61 1049.47 43.38 o 3 0 0 52.83 38.27 22.25 o 4 0 0 23.50 49.74 38.33 o 5 0 0 99.80 110.01 53.83 o 1 1 0 1294.37 1194.99 29.01 o 2 1 0 1883.78 1685.36 43.70 o 3 1 0 2533.53 2284.21 60.19 o 4 1 0 173.54 167.31 37.51 o 5 1 0 177.56 112.04 43.00 o 2 2 0 1786.69 1874.00 48.03 o 3 2 0 262.33 294.15 29.30 o 4 2 0 33.95 1.14 31.38 o 5 2 0 0.93 43.25 51.43 o 1 3 0 9107.69 9401.88 154.44 o 2 3 0 1791.02 1641.52 45.73 o 3 3 0 1319.14 1228.99 45.10 o 4 3 0 127.57 155.77 38.36 o 5 3 0 76.90 70.48 64.63 o 0 4 0 12368.70 13957.63 422.35 o 1 4 0 837.26 853.35 29.65 o 2 4 0 1646.99 1595.26 46.38 o 3 4 0 8.03 3.56 22.40 o 4 4 0 692.62 616.88 55.84 o 5 4 0 196.87 195.85 58.84 o 1 5 0 1823.05 1772.69 43.84 o 2 5 0 619.20 562.66 31.55 o 3 5 0 1334.95 1258.94 48.82 o 4 5 0 295.55 312.78 40.38 o 5 5 0 0.82 61.25 66.30 o 0 6 0 205.66 176.67 36.10 o 1 6 0 4.68 31.64 16.66 o 2 6 0 30.34 -20.21 20.21 o 3 6 0 52.21 26.37 27.80 o 4 6 0 14.69 57.38 39.00 o 5 6 0 9.70 11.26 57.25 o 1 7 0 233.43 247.67 25.99 o 2 7 0 1014.94 994.72 46.70 o 3 7 0 337.16 430.50 56.06 o 4 7 0 327.91 335.36 50.66 o 5 7 0 1.13 68.45 139.92 o 0 8 0 2527.27 2617.24 112.14 o 1 8 0 1514.52 1291.46 46.50 o 2 8 0 237.17 221.71 40.24 o 3 8 0 148.34 123.00 45.83 o 4 8 0 267.73 323.95 82.16 o 1 9 0 159.71 196.51 38.50 o 2 9 0 411.27 507.88 122.90 o 3 9 0 295.54 250.35 48.66 o 4 9 0 69.59 70.83 50.52 o 0 10 0 3.42 -41.86 41.86 o 1 10 0 77.30 52.33 34.83 o 2 10 0 377.79 331.44 56.20 o 3 10 0 104.63 59.68 42.94 o 4 10 0 5.66 -50.40 53.24 o 1 11 0 16.95 -16.63 36.10 o 2 11 0 1111.26 983.89 104.30 o 3 11 0 145.37 181.35 65.16 o 4 11 0 130.76 91.61 63.95 o 0 12 0 2013.71 1971.08 123.79 o 1 12 0 1432.55 1559.62 76.54 o 2 12 0 110.19 150.19 56.51 o 3 12 0 11.28 -26.76 77.09 o 1 13 0 490.30 464.51 61.81 o 2 13 0 227.30 154.18 61.95 o 3 13 0 8.26 -2.41 66.94 o 0 14 0 2.48 -9.94 69.84 o 1 14 0 15.63 20.22 64.67 o 2 14 0 19.28 -10.48 79.14 o 1 15 0 3.65 -46.99 106.51 o -5 1 1 32.01 49.28 47.13 o -4 1 1 180.03 188.90 37.72 o -3 1 1 2.18 -12.12 21.18 o -2 1 1 49.98 47.58 14.29 o -1 1 1 2040.00 1883.33 38.99 o 1 1 1 23104.16 21666.06 346.84 o 2 1 1 1659.20 1553.03 42.33 o 3 1 1 745.32 751.94 36.32 o 4 1 1 5.61 -11.76 31.26 o 5 1 1 186.10 222.53 46.32 o -5 2 1 218.91 190.54 55.61 o -4 2 1 277.32 268.22 41.93 o -3 2 1 1503.67 1364.12 45.35 o -2 2 1 8733.76 8144.94 145.76 o -1 2 1 18772.31 19359.93 310.70 o 0 2 1 190.23 158.62 16.98 o 1 2 1 834.81 699.26 26.43 o 3 2 1 1838.16 1727.73 53.67 o 4 2 1 55.01 42.71 34.00 o 5 2 1 38.11 53.53 52.98 o -5 3 1 82.33 99.95 53.07 o -4 3 1 362.72 385.84 46.60 o -3 3 1 44.75 13.70 20.50 o -2 3 1 997.37 1017.81 34.76 o -1 3 1 24955.48 27000.47 410.11 o 0 3 1 411.71 453.41 38.61 o 1 3 1 2182.73 1999.63 41.70 o 2 3 1 2400.26 2448.59 59.78 o 3 3 1 10.76 -16.75 19.97 o 4 3 1 97.27 91.44 37.54 o 5 3 1 97.27 160.17 56.80 o -5 4 1 0.91 33.96 54.06 o -4 4 1 145.39 119.46 32.94 o -3 4 1 18.22 0.76 20.76 o -2 4 1 257.65 247.54 24.07 o -1 4 1 40.69 27.43 9.97 o 0 4 1 168.16 146.57 19.94 o 1 4 1 15.86 27.02 12.05 o 2 4 1 10.66 -5.66 16.02 o 3 4 1 22.94 5.34 23.11 o 4 4 1 12.84 41.14 36.48 o 5 4 1 0.16 66.47 58.64 o -5 5 1 64.27 72.79 54.75 o -4 5 1 119.81 162.88 40.74 o -3 5 1 313.92 317.47 34.41 o -2 5 1 1.42 -2.12 17.68 o -1 5 1 698.81 667.57 23.88 o 0 5 1 2617.41 2772.35 69.28 o 1 5 1 3661.89 3433.58 139.82 o 2 5 1 584.53 651.47 39.30 o 3 5 1 89.57 86.91 28.32 o 4 5 1 12.65 -5.78 29.93 o 5 5 1 17.75 90.17 57.76 o -5 6 1 3.35 47.36 57.55 o -4 6 1 375.91 435.67 51.15 o -3 6 1 908.61 883.50 45.00 o -2 6 1 5356.12 5133.51 118.93 o -1 6 1 241.02 219.33 22.55 o 0 6 1 221.16 258.72 27.70 o 1 6 1 4.16 14.75 18.39 o 2 6 1 564.86 599.28 53.26 o 3 6 1 1688.54 1714.79 59.55 o 4 6 1 387.17 436.05 45.33 o 5 6 1 7.09 90.99 61.71 o -5 7 1 174.68 328.49 118.51 o -4 7 1 353.78 383.58 64.08 o -3 7 1 80.06 60.77 31.68 o -2 7 1 12.76 -15.91 15.91 o -1 7 1 523.75 552.81 29.70 o 0 7 1 1446.67 1463.96 54.23 o 1 7 1 959.70 905.02 37.06 o 2 7 1 364.04 370.60 38.91 o 3 7 1 33.41 23.49 30.02 o 4 7 1 1.11 27.51 38.69 o -4 8 1 13.66 -24.45 44.47 o -3 8 1 263.99 311.17 53.02 o -2 8 1 5.90 35.98 28.58 o -1 8 1 27.23 7.99 20.96 o 0 8 1 465.61 525.43 42.21 o 1 8 1 151.25 156.14 28.39 o 2 8 1 0.15 -22.44 28.30 o 3 8 1 18.37 -6.29 27.43 o 4 8 1 2.98 -4.73 43.16 o -4 9 1 205.90 200.33 58.02 o -3 9 1 2.10 -17.24 41.63 o -2 9 1 1019.61 1103.66 187.87 o -1 9 1 1733.65 1844.83 78.96 o 0 9 1 101.00 96.29 33.89 o 1 9 1 1558.60 1556.59 69.38 o 2 9 1 13.12 29.42 27.03 o 3 9 1 7.19 -19.41 39.74 o 4 9 1 33.82 -28.45 44.99 o -4 10 1 174.63 125.04 67.16 o -3 10 1 643.98 640.52 102.94 o -2 10 1 3266.83 2940.11 114.65 o -1 10 1 913.88 969.04 58.95 o 0 10 1 65.68 -10.67 32.58 o 1 10 1 333.42 440.07 46.95 o 2 10 1 13.00 -27.84 40.58 o 3 10 1 859.46 943.38 73.98 o 4 10 1 11.95 -13.63 53.65 o -4 11 1 1.61 -58.59 58.59 o -3 11 1 12.63 -9.76 53.08 o -2 11 1 170.87 207.73 54.71 o -1 11 1 72.65 56.30 40.23 o 0 11 1 438.31 457.30 52.84 o 1 11 1 401.79 539.36 62.68 o 2 11 1 7.68 17.08 45.73 o 3 11 1 88.84 156.51 49.47 o 4 11 1 180.53 54.39 175.77 o -3 12 1 0.60 -43.59 59.66 o -2 12 1 5.53 -40.65 55.30 o -1 12 1 476.61 487.26 58.22 o 0 12 1 71.26 50.92 43.84 o 1 12 1 71.29 27.27 50.02 o 2 12 1 0.15 4.80 48.45 o 3 12 1 17.63 16.30 107.35 o -3 13 1 3.96 -2.47 49.76 o -2 13 1 157.93 149.54 74.72 o -1 13 1 419.48 432.36 60.87 o 0 13 1 682.92 805.63 71.04 o 1 13 1 988.66 887.00 90.20 o 2 13 1 67.68 78.28 54.06 o 3 13 1 20.82 4.52 107.68 o -2 14 1 97.13 75.11 106.52 o -1 14 1 136.65 62.63 67.97 o 0 14 1 35.51 -2.47 49.85 o 1 14 1 471.75 344.13 75.65 o 2 14 1 247.29 251.36 69.62 o -1 15 1 106.09 -3.65 70.26 o 0 15 1 437.30 374.85 69.34 o 1 15 1 83.11 45.34 68.87 o -5 0 2 377.92 315.73 109.93 o -4 0 2 557.06 719.80 93.76 o -3 0 2 1.46 -5.67 21.00 o -2 0 2 491.47 517.91 33.49 o -1 0 2 45.09 9.52 13.71 o 0 0 2 6240.45 5778.88 240.04 o 1 0 2 11008.00 10036.03 337.82 o 2 0 2 2254.20 1937.91 89.89 o 3 0 2 267.34 323.38 34.83 o 4 0 2 369.78 299.64 188.41 o 5 0 2 46.79 88.55 51.59 o -5 1 2 32.90 30.17 63.32 o -4 1 2 123.95 108.87 33.31 o -3 1 2 200.01 225.06 25.62 o -2 1 2 1216.21 1118.86 29.71 o -1 1 2 583.68 586.86 17.44 o 0 1 2 5128.79 5306.78 171.87 o 1 1 2 1319.65 1319.35 31.76 o 2 1 2 3110.29 2866.07 55.45 o 3 1 2 966.03 964.42 40.41 o 4 1 2 723.54 751.16 59.28 o 5 1 2 54.65 52.31 42.03 o -5 2 2 35.14 10.35 47.05 o -4 2 2 2.97 3.18 31.43 o -3 2 2 25.66 -1.70 22.27 o -2 2 2 121.26 121.63 18.09 o -1 2 2 23.08 19.89 10.55 o 0 2 2 1398.86 1421.44 47.92 o 2 2 2 406.64 481.43 27.92 o 3 2 2 5.02 2.99 20.32 o 4 2 2 44.63 30.63 34.11 o 5 2 2 118.02 109.66 45.58 o -5 3 2 26.37 96.11 51.84 o -4 3 2 283.63 272.17 47.12 o -3 3 2 910.00 887.10 37.48 o -2 3 2 16.06 -14.48 14.48 o -1 3 2 37453.55 39216.90 682.58 o 0 3 2 3507.71 4019.15 68.98 o 1 3 2 2.33 -11.85 11.85 o 2 3 2 1839.20 1570.74 45.97 o 3 3 2 275.00 295.23 31.44 o 4 3 2 19.68 10.46 35.15 o 5 3 2 0.61 20.06 43.40 o -5 4 2 213.85 268.76 62.91 o -4 4 2 312.86 232.80 55.17 o -3 4 2 511.57 579.93 37.72 o -2 4 2 4.25 -3.97 15.83 o -1 4 2 9365.67 9625.01 205.85 o 0 4 2 5576.95 5521.49 100.52 o 1 4 2 2478.74 2179.59 45.72 o 2 4 2 1242.65 1135.86 50.90 o 3 4 2 171.79 175.69 29.67 o 4 4 2 747.93 839.20 119.59 o 5 4 2 56.45 101.56 56.59 o -5 5 2 25.70 63.26 54.81 o -4 5 2 69.78 71.02 37.73 o -3 5 2 1010.61 974.03 42.29 o -2 5 2 2679.53 2432.43 61.20 o -1 5 2 816.32 852.68 28.06 o 0 5 2 151.55 202.99 22.89 o 1 5 2 41.35 9.07 12.90 o 2 5 2 4.53 20.90 20.44 o 3 5 2 158.98 128.05 30.29 o 4 5 2 11.44 32.18 41.69 o 5 5 2 7.81 23.48 58.68 o -5 6 2 3.69 34.09 54.74 o -4 6 2 10.43 -15.02 36.14 o -3 6 2 39.61 14.93 27.51 o -2 6 2 330.84 272.19 33.11 o -1 6 2 153.06 185.50 18.37 o 0 6 2 1036.53 1191.50 40.17 o 1 6 2 165.46 143.00 36.46 o 2 6 2 57.14 35.96 23.76 o 3 6 2 0.12 -26.81 26.81 o 4 6 2 0.07 39.27 33.67 o 5 6 2 13.17 39.05 61.57 o -5 7 2 9.72 2.74 130.80 o -4 7 2 300.30 369.88 51.18 o -3 7 2 2591.02 2576.25 84.04 o -2 7 2 650.25 663.45 30.43 o -1 7 2 1054.24 1025.72 38.22 o 0 7 2 23.41 7.77 21.61 o 1 7 2 2.85 -18.99 18.99 o 2 7 2 437.44 506.91 39.45 o 3 7 2 445.39 494.09 49.30 o 4 7 2 253.60 312.14 53.09 o -4 8 2 256.46 285.58 58.33 o -3 8 2 1514.60 1362.43 74.67 o -2 8 2 74.64 20.80 47.66 o -1 8 2 1192.42 1397.71 58.27 o 0 8 2 2219.45 2435.09 76.04 o 1 8 2 465.30 511.28 39.28 o 2 8 2 185.31 240.76 45.34 o 3 8 2 6.22 -32.79 32.79 o 4 8 2 130.78 158.34 52.29 o -4 9 2 16.92 -1.26 48.20 o -3 9 2 159.95 125.74 47.78 o -2 9 2 1294.66 1188.33 137.48 o -1 9 2 1470.11 1605.68 66.77 o 0 9 2 793.44 939.19 53.51 o 1 9 2 88.94 56.09 31.48 o 2 9 2 130.40 55.36 48.48 o 3 9 2 234.90 243.92 53.39 o 4 9 2 0.36 7.95 45.64 o -4 10 2 0.54 -48.27 59.38 o -3 10 2 25.38 6.56 51.39 o -2 10 2 630.80 673.74 67.58 o -1 10 2 223.72 216.88 41.62 o 0 10 2 183.50 108.28 38.94 o 1 10 2 1.23 3.32 31.80 o 2 10 2 10.61 -34.13 34.13 o 3 10 2 1.99 28.68 40.39 o 4 10 2 1.48 -17.52 80.21 o -4 11 2 83.58 -22.38 104.26 o -3 11 2 142.03 3.21 146.02 o -2 11 2 305.33 371.03 61.77 o -1 11 2 352.15 385.30 51.61 o 0 11 2 67.59 16.71 37.00 o 1 11 2 891.02 911.18 61.26 o 2 11 2 197.80 166.12 60.67 o 3 11 2 65.12 163.20 51.19 o -3 12 2 117.05 76.47 66.67 o -2 12 2 203.48 97.08 84.87 o -1 12 2 148.73 103.13 46.91 o 0 12 2 851.95 944.95 70.95 o 1 12 2 269.97 317.68 51.28 o 2 12 2 163.74 152.54 52.91 o 3 12 2 9.25 54.79 69.77 o -3 13 2 14.86 -45.19 45.19 o -2 13 2 22.30 41.60 68.93 o -1 13 2 42.85 -19.13 45.00 o 0 13 2 106.36 27.05 47.26 o 1 13 2 22.83 7.89 60.33 o 2 13 2 403.22 391.54 66.98 o 3 13 2 11.04 76.49 69.01 o -2 14 2 49.95 -19.99 117.95 o -1 14 2 40.67 30.30 66.24 o 0 14 2 31.14 -48.92 48.92 o 1 14 2 161.62 122.01 67.45 o 2 14 2 0.66 -44.39 69.41 o -1 15 2 93.38 -70.43 70.43 o 0 15 2 45.61 -20.12 57.81 o 1 15 2 25.39 -34.65 68.32 o -5 1 3 48.89 47.22 64.86 o -4 1 3 53.23 50.77 30.12 o -3 1 3 365.57 422.60 26.80 o -2 1 3 97.93 95.39 14.97 o -1 1 3 4193.54 3982.06 73.43 o 0 1 3 102.88 100.99 14.11 o 1 1 3 4645.88 4329.29 79.63 o 2 1 3 687.91 647.19 48.76 o 3 1 3 33.90 14.76 20.24 o 4 1 3 12.74 -14.42 33.66 o 5 1 3 70.75 92.50 45.22 o -5 2 3 0.02 41.86 65.31 o -4 2 3 109.76 81.51 42.06 o -3 2 3 392.06 443.75 32.38 o -2 2 3 2581.88 2202.61 45.62 o -1 2 3 3913.72 4592.80 105.96 o 0 2 3 5687.25 5895.70 131.61 o 1 2 3 194.66 258.67 18.03 o 2 2 3 8194.39 8121.30 166.99 o 3 2 3 1285.41 1289.08 47.74 o 4 2 3 93.33 118.96 39.60 o 5 2 3 52.44 62.51 46.24 o -5 3 3 107.57 98.99 53.52 o -4 3 3 1.90 -22.64 37.50 o -3 3 3 733.01 772.81 48.51 o -2 3 3 59.97 78.08 15.79 o -1 3 3 2741.78 2775.06 65.19 o 0 3 3 3085.95 3038.83 63.29 o 1 3 3 1280.96 1103.94 31.36 o 2 3 3 16.75 -5.06 15.84 o 3 3 3 13.51 -6.48 21.59 o 4 3 3 3.95 -25.07 35.47 o 5 3 3 93.52 127.64 47.93 o -5 4 3 54.95 80.02 55.42 o -4 4 3 400.37 415.14 50.77 o -3 4 3 72.04 71.48 28.67 o -2 4 3 107.54 160.74 17.13 o 1 4 3 947.90 1070.44 37.77 o 2 4 3 193.20 162.74 28.00 o 3 4 3 2.25 -8.14 23.35 o 4 4 3 422.42 422.92 54.00 o 5 4 3 12.48 42.08 47.85 o -5 5 3 160.02 163.24 58.98 o -4 5 3 572.76 592.22 94.09 o -3 5 3 5.80 -11.41 29.23 o -2 5 3 15.04 9.90 25.89 o -1 5 3 9.24 7.62 12.94 o 0 5 3 2713.10 2801.18 73.85 o 1 5 3 1738.80 1530.16 56.78 o 2 5 3 234.64 231.61 28.35 o 3 5 3 247.71 245.81 33.95 o 4 5 3 75.22 45.26 41.87 o 5 5 3 240.32 322.27 72.43 o -5 6 3 0.00 8.80 53.95 o -4 6 3 19.45 8.56 47.78 o -3 6 3 1878.14 1851.19 68.23 o -2 6 3 14910.63 15082.90 232.17 o -1 6 3 697.27 688.98 27.97 o 0 6 3 8.15 9.46 19.87 o 1 6 3 396.22 381.53 28.89 o 2 6 3 1627.39 1461.41 50.96 o 3 6 3 400.96 421.40 46.90 o 4 6 3 247.00 308.22 43.22 o -5 7 3 76.33 43.48 74.33 o -4 7 3 88.49 48.42 52.87 o -3 7 3 1278.94 1123.13 56.20 o -2 7 3 1.06 -18.34 18.34 o -1 7 3 277.70 303.78 23.88 o 0 7 3 1110.44 1061.22 41.67 o 1 7 3 51.04 28.31 21.40 o 2 7 3 232.98 262.34 34.54 o 3 7 3 776.63 724.43 51.08 o 4 7 3 87.18 103.22 41.79 o -5 8 3 1.99 32.55 100.36 o -4 8 3 27.10 -34.37 45.41 o -3 8 3 75.79 80.04 46.44 o -2 8 3 9.22 -12.74 19.41 o -1 8 3 23.92 -11.75 36.64 o 0 8 3 270.27 296.11 32.16 o 1 8 3 70.60 55.20 25.15 o 2 8 3 8.47 2.34 37.02 o 3 8 3 17.55 -1.90 34.28 o 4 8 3 0.33 41.83 40.39 o -4 9 3 110.00 87.25 57.40 o -3 9 3 56.06 135.06 72.25 o -2 9 3 187.51 269.31 53.21 o -1 9 3 1688.82 1755.85 70.06 o 0 9 3 2158.45 2127.71 98.47 o 1 9 3 509.34 440.27 55.82 o 2 9 3 422.27 405.50 52.69 o 3 9 3 5.74 -36.40 36.40 o 4 9 3 8.71 -11.84 65.19 o -4 10 3 2.38 -55.02 82.37 o -3 10 3 191.77 207.18 66.15 o -2 10 3 441.61 567.70 65.86 o -1 10 3 1169.91 1259.58 64.66 o 0 10 3 88.45 143.58 38.58 o 1 10 3 362.03 410.92 56.99 o 2 10 3 538.26 461.68 77.78 o 3 10 3 231.89 171.20 48.90 o 4 10 3 3.16 3.81 57.54 o -4 11 3 46.31 -61.76 61.76 o -3 11 3 15.99 -53.14 53.14 o -2 11 3 0.27 -8.30 55.61 o -1 11 3 207.19 194.19 45.35 o 0 11 3 114.83 109.61 41.79 o 1 11 3 413.71 389.19 60.96 o 2 11 3 71.34 52.60 46.09 o 3 11 3 52.39 54.26 45.56 o -3 12 3 65.32 -81.68 81.68 o -2 12 3 10.09 -54.64 54.64 o -1 12 3 8.48 -6.26 41.03 o 0 12 3 11.29 21.91 44.49 o 1 12 3 246.14 324.96 64.45 o 2 12 3 1.89 -23.58 46.01 o 3 12 3 52.07 103.19 50.96 o -3 13 3 3.93 -55.84 55.84 o -2 13 3 13.27 -62.70 62.70 o -1 13 3 45.07 6.26 47.43 o 0 13 3 1136.71 1177.41 78.05 o 1 13 3 3.49 18.57 55.78 o 2 13 3 51.08 69.47 55.73 o -2 14 3 64.39 -29.92 89.33 o -1 14 3 15.51 20.12 51.82 o 0 14 3 2.48 -48.26 48.26 o 1 14 3 5.39 0.58 60.96 o 2 14 3 239.21 100.23 61.96 o -1 15 3 8.16 -77.01 77.01 o 0 15 3 4.73 -28.43 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