# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 332.18 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9895 _cell_length_b 11.2172 _cell_length_c 13.7549 _cell_angle_alpha 81.222 _cell_angle_beta 87.121 _cell_angle_gamma 79.702 _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 1.30 -1.54 1.54 o 2 0 0 4726.61 5600.20 94.52 o 3 0 0 352.42 342.15 14.24 o 4 0 0 381.55 392.68 19.08 o 5 0 0 245.86 310.02 18.75 o 6 0 0 5144.61 5441.48 96.91 o 7 0 0 5.09 -21.37 22.90 o 8 0 0 579.87 453.10 58.02 o 9 0 0 189.12 110.27 78.15 o 10 0 0 24.10 27.23 37.89 o 11 0 0 915.02 890.41 80.52 o 12 0 0 151.12 163.40 53.28 o 13 0 0 252.38 228.52 62.75 o -13 1 0 148.70 120.77 56.83 o -12 1 0 16.86 65.12 50.91 o -11 1 0 36.31 36.71 44.99 o -10 1 0 43.22 73.41 43.81 o -9 1 0 354.71 331.53 53.28 o -8 1 0 14.07 -20.13 30.79 o -7 1 0 627.97 654.58 26.13 o -6 1 0 2094.64 1994.16 51.12 o -5 1 0 909.48 832.98 47.31 o -4 1 0 10360.63 10778.96 181.27 o -3 1 0 1923.92 1907.26 53.92 o -2 1 0 14972.57 16325.15 327.25 o -1 1 0 335.09 317.71 10.79 o 1 1 0 433.42 415.17 9.91 o 2 1 0 1905.46 2049.15 46.42 o 3 1 0 831.11 768.13 26.28 o 4 1 0 5601.51 5944.19 127.97 o 5 1 0 4786.06 4961.69 112.95 o 6 1 0 5599.79 6291.26 183.53 o 7 1 0 1612.15 1544.97 55.24 o 8 1 0 3358.71 3226.75 91.26 o 9 1 0 1858.25 1712.96 134.39 o 10 1 0 1223.21 1116.97 57.75 o 11 1 0 133.28 147.84 33.90 o 12 1 0 393.00 390.74 66.31 o 13 1 0 642.35 695.04 84.07 o -13 2 0 235.01 237.99 67.49 o -12 2 0 4.10 28.42 52.10 o -11 2 0 435.34 416.79 67.49 o -10 2 0 693.80 682.01 74.60 o -9 2 0 114.00 123.14 44.99 o -8 2 0 3166.15 3355.81 73.12 o -7 2 0 220.18 222.21 19.36 o -6 2 0 1989.27 1853.17 45.37 o -5 2 0 11.86 3.66 9.09 o -4 2 0 604.77 645.90 22.89 o -3 2 0 995.19 833.40 28.88 o -2 2 0 1706.27 1941.47 92.95 o -1 2 0 37.00 27.34 8.90 o 0 2 0 8091.15 9410.66 188.90 o 1 2 0 121.75 144.99 12.41 o 2 2 0 6212.76 7228.05 103.21 o 3 2 0 3255.70 3095.24 70.27 o 4 2 0 8899.82 9976.62 205.71 o 5 2 0 929.06 876.49 35.13 o 6 2 0 2425.88 2500.98 69.43 o 7 2 0 1247.50 1191.50 54.47 o 8 2 0 348.20 325.65 33.06 o 9 2 0 3035.18 2752.46 85.40 o 10 2 0 18.67 14.50 27.12 o 11 2 0 821.13 836.84 58.08 o 12 2 0 20.86 -32.67 47.95 o 13 2 0 167.79 68.67 52.10 o 14 2 0 35.17 -22.50 50.91 o -12 3 0 310.26 371.34 49.71 o -11 3 0 3.08 0.54 32.87 o -10 3 0 463.56 524.53 69.86 o -9 3 0 1648.01 1737.20 67.06 o -8 3 0 35.07 2.72 29.39 o -7 3 0 762.69 764.28 84.98 o -6 3 0 281.17 252.59 20.06 o -5 3 0 614.51 618.33 35.62 o -4 3 0 90.47 119.22 12.52 o -3 3 0 518.07 481.20 26.34 o -2 3 0 996.21 1135.24 41.52 o -1 3 0 2949.91 3078.29 53.23 o 0 3 0 17.80 38.80 8.87 o 1 3 0 0.70 -5.01 5.01 o 2 3 0 2155.65 2209.87 36.78 o 3 3 0 1032.27 1160.71 22.90 o 4 3 0 9128.24 9800.63 226.15 o 5 3 0 6205.39 6521.15 143.05 o 6 3 0 455.94 404.67 28.04 o 7 3 0 482.97 436.52 55.65 o 8 3 0 661.17 677.14 42.23 o 9 3 0 47.70 51.36 36.71 o 10 3 0 2.93 -10.91 38.48 o 11 3 0 3567.26 3481.05 107.17 o 12 3 0 138.41 112.71 37.25 o 13 3 0 542.90 591.25 80.52 o 14 3 0 0.23 65.69 56.24 o -12 4 0 32.63 -27.23 54.47 o -11 4 0 179.24 217.73 42.10 o -10 4 0 134.67 114.51 35.54 o -9 4 0 319.81 360.95 25.91 o -8 4 0 85.75 81.17 17.61 o -7 4 0 1465.97 1389.49 38.94 o -6 4 0 2682.20 2766.85 55.35 o -5 4 0 1722.76 1733.20 43.94 o -4 4 0 10334.57 10749.89 183.48 o -3 4 0 151.72 152.17 14.94 o -2 4 0 8280.58 8030.76 115.67 o -1 4 0 675.34 689.07 17.27 o 0 4 0 4565.74 4792.05 75.03 o 1 4 0 63.28 56.83 10.60 o 2 4 0 988.64 1085.24 27.29 o 3 4 0 586.23 503.60 17.77 o 4 4 0 6848.03 7488.09 110.85 o 5 4 0 724.82 891.90 119.00 o 6 4 0 929.49 894.65 39.76 o 7 4 0 1496.00 1369.66 53.87 o 8 4 0 674.68 686.25 43.11 o 9 4 0 181.64 202.07 30.55 o 10 4 0 1131.59 1041.22 55.26 o 11 4 0 3.49 14.55 35.52 o 12 4 0 405.63 320.32 47.36 o 13 4 0 509.69 488.94 53.58 o -12 5 0 74.46 50.91 61.57 o -11 5 0 1013.01 1313.11 111.30 o -10 5 0 187.66 237.19 40.08 o -9 5 0 1591.50 1725.98 72.29 o -8 5 0 3274.90 3361.72 80.15 o -7 5 0 233.53 264.17 26.86 o -6 5 0 3488.92 3538.74 67.53 o -5 5 0 1824.40 1755.81 68.34 o -4 5 0 1709.86 1671.26 49.54 o -3 5 0 153.59 98.99 42.59 o -2 5 0 48.16 42.72 17.77 o -1 5 0 483.79 444.56 15.62 o 0 5 0 4633.02 4932.06 75.21 o 1 5 0 267.62 355.09 14.53 o 2 5 0 63.30 123.51 15.16 o 3 5 0 408.58 367.27 17.60 o 4 5 0 1455.98 1505.81 48.19 o 5 5 0 2247.70 2300.34 50.10 o 6 5 0 11204.19 11780.55 250.52 o 7 5 0 728.11 726.39 40.60 o 8 5 0 5541.05 5604.99 138.52 o 9 5 0 5.45 -21.58 21.58 o 10 5 0 359.69 306.46 55.06 o 11 5 0 408.77 326.98 42.68 o 12 5 0 17.16 28.29 33.84 o 13 5 0 93.40 74.60 38.87 o -11 6 0 8.28 33.15 56.83 o -10 6 0 350.33 331.53 72.23 o -9 6 0 333.80 363.46 34.52 o -8 6 0 99.86 100.44 20.77 o -7 6 0 89.99 118.22 20.28 o -6 6 0 157.61 148.91 21.10 o -5 6 0 5.75 0.01 14.39 o -4 6 0 1436.43 1328.20 66.77 o -3 6 0 395.32 382.11 29.50 o -2 6 0 1299.42 1279.52 29.19 o -1 6 0 1113.80 1125.75 30.08 o 0 6 0 1167.29 1244.42 27.90 o 1 6 0 357.39 323.53 16.32 o 2 6 0 7612.77 8003.24 142.40 o 3 6 0 1.43 -8.61 8.61 o 4 6 0 14468.90 15616.48 226.18 o 5 6 0 3092.39 3223.68 74.63 o 6 6 0 57.45 46.64 30.31 o 7 6 0 20.85 -7.80 18.36 o 8 6 0 249.21 249.44 30.94 o 9 6 0 294.89 311.41 36.81 o 10 6 0 272.15 304.28 42.63 o 11 6 0 2.24 58.02 44.99 o 12 6 0 133.97 84.31 36.72 o 13 6 0 314.05 299.35 46.86 o -10 7 0 2.00 -10.34 40.26 o -9 7 0 2.29 15.34 27.39 o -8 7 0 200.44 169.78 30.16 o -7 7 0 82.11 80.29 25.71 o -6 7 0 57.32 29.17 27.17 o -5 7 0 57.87 54.04 18.11 o -4 7 0 380.84 307.54 49.60 o -3 7 0 182.67 169.61 18.73 o -2 7 0 6963.41 7052.69 108.20 o -1 7 0 729.94 647.40 76.91 o 0 7 0 5468.55 5485.87 86.29 o 1 7 0 841.52 776.17 25.47 o 2 7 0 631.99 589.30 33.90 o 3 7 0 1724.23 1750.63 45.76 o 4 7 0 973.56 1115.72 54.01 o 5 7 0 332.05 279.68 31.03 o 6 7 0 589.80 490.03 26.63 o 7 7 0 696.27 692.43 43.06 o 8 7 0 648.88 631.40 73.41 o 9 7 0 2512.62 2521.73 84.95 o 10 7 0 617.00 594.07 49.38 o 11 7 0 553.68 538.17 50.89 o 12 7 0 61.92 41.36 35.13 o 13 7 0 114.58 116.23 41.76 o -10 8 0 63.75 43.94 39.41 o -9 8 0 372.91 342.52 40.68 o -8 8 0 266.96 233.19 35.20 o -7 8 0 231.13 234.40 32.87 o -6 8 0 452.27 398.08 41.39 o -5 8 0 52.48 50.96 46.18 o -4 8 0 2626.16 2512.26 101.83 o -3 8 0 129.82 104.20 18.82 o -2 8 0 6.63 -10.62 10.62 o -1 8 0 257.73 282.66 23.32 o 0 8 0 38.84 11.90 10.81 o 1 8 0 5.11 5.60 10.94 o 2 8 0 3581.95 4006.62 95.12 o 3 8 0 1465.74 1629.76 69.93 o 4 8 0 18.06 -4.76 12.97 o 5 8 0 1216.76 1228.86 34.85 o 6 8 0 750.87 829.92 45.58 o 7 8 0 47.67 44.47 23.40 o 8 8 0 574.30 519.57 43.95 o 9 8 0 278.60 288.08 50.32 o 10 8 0 383.10 376.85 44.35 o 11 8 0 545.44 610.95 84.66 o 12 8 0 95.28 123.00 39.76 o -9 9 0 81.69 185.90 62.75 o -8 9 0 1578.04 1652.45 75.75 o -7 9 0 8.61 28.74 29.20 o -6 9 0 56.74 74.79 33.00 o -5 9 0 64.15 52.73 28.32 o -4 9 0 1643.29 1635.85 142.09 o -3 9 0 624.34 627.36 45.19 o -2 9 0 1012.12 1122.28 54.42 o -1 9 0 3.84 9.04 12.29 o 0 9 0 2.11 -4.48 11.80 o 1 9 0 31.64 24.63 13.14 o 2 9 0 1460.73 1592.08 45.78 o 3 9 0 261.12 275.01 23.59 o 4 9 0 1654.26 1918.95 46.30 o 5 9 0 39.46 24.73 14.86 o 6 9 0 791.38 808.78 47.25 o 7 9 0 672.10 666.10 83.48 o 8 9 0 67.11 166.73 78.74 o 9 9 0 736.67 782.89 56.47 o 10 9 0 0.46 22.68 31.68 o 11 9 0 12.58 14.60 34.20 o 12 9 0 6.03 -18.61 35.58 o -8 10 0 523.37 662.38 85.25 o -7 10 0 0.08 26.55 36.41 o -6 10 0 806.75 525.16 226.75 o -5 10 0 324.83 299.73 57.43 o -4 10 0 87.89 95.32 31.82 o -3 10 0 482.80 430.03 88.80 o -2 10 0 1631.68 1629.41 69.27 o -1 10 0 2.87 -7.57 23.40 o 0 10 0 3291.67 3402.50 102.14 o 1 10 0 526.43 521.89 26.36 o 2 10 0 2630.91 2677.10 73.39 o 3 10 0 7.20 -2.35 17.41 o 4 10 0 158.08 176.63 22.97 o 5 10 0 171.60 174.17 23.52 o 6 10 0 19.14 16.24 25.08 o 7 10 0 325.08 356.07 40.08 o 8 10 0 103.94 164.35 34.74 o 9 10 0 1110.84 1077.95 75.19 o 10 10 0 63.16 63.62 35.89 o 11 10 0 1083.38 1033.00 71.11 o -6 11 0 650.85 599.99 55.24 o -5 11 0 1.27 12.26 34.93 o -4 11 0 2016.31 1959.23 83.71 o -3 11 0 25.78 21.79 29.27 o -2 11 0 346.12 316.30 41.03 o -1 11 0 81.02 72.63 30.55 o 0 11 0 7.15 4.14 26.79 o 1 11 0 236.79 209.43 34.30 o 2 11 0 246.91 271.75 55.65 o 3 11 0 34.60 43.85 21.22 o 4 11 0 365.14 360.62 25.76 o 5 11 0 225.16 298.40 34.33 o 6 11 0 31.94 60.73 28.14 o 7 11 0 3002.88 3077.01 99.54 o 8 11 0 185.59 163.08 36.24 o 9 11 0 185.82 185.16 38.87 o 10 11 0 231.87 170.85 41.03 o -5 12 0 131.08 137.75 41.84 o -4 12 0 2.02 -18.94 30.98 o -3 12 0 126.24 169.48 39.32 o -2 12 0 150.93 138.03 37.65 o -1 12 0 85.18 51.94 32.23 o 0 12 0 106.62 58.78 32.62 o 1 12 0 109.96 84.66 34.33 o 2 12 0 8.64 -2.76 28.04 o 3 12 0 958.20 1104.63 61.93 o 4 12 0 519.81 470.99 43.11 o 5 12 0 517.67 421.52 58.02 o 6 12 0 651.82 724.64 73.41 o 7 12 0 33.05 43.81 31.68 o 8 12 0 80.24 74.58 34.20 o 9 12 0 448.26 453.75 50.89 o -3 13 0 284.18 263.68 45.21 o -2 13 0 0.48 24.47 35.05 o -1 13 0 6.65 -16.58 31.82 o 0 13 0 140.11 161.02 38.49 o 1 13 0 54.97 62.90 33.90 o 2 13 0 936.10 883.04 60.66 o 3 13 0 411.39 438.72 41.98 o 4 13 0 378.21 350.73 41.76 o 5 13 0 323.52 281.80 55.65 o 6 13 0 34.39 -4.74 39.07 o 7 13 0 59.01 24.87 42.63 o 1 14 0 108.55 84.80 39.45 o 2 14 0 15.66 49.73 50.91 o 3 14 0 48.82 36.71 49.73 o 4 14 0 463.02 389.55 59.20 o -3 -14 1 1.74 34.34 49.73 o -2 -14 1 97.54 144.45 56.83 o -7 -13 1 25.61 -7.10 41.44 o -6 -13 1 477.47 531.64 68.67 o -5 -13 1 385.14 310.22 56.83 o -4 -13 1 28.16 45.20 28.98 o -3 -13 1 1881.96 2086.85 80.05 o -2 -13 1 26.57 26.05 47.36 o -1 -13 1 584.99 458.23 68.67 o 0 -13 1 2.69 10.66 48.55 o 1 -13 1 11.64 34.34 49.73 o 2 -13 1 18.89 -4.74 49.73 o -9 -12 1 50.57 45.18 34.56 o -8 -12 1 400.37 339.29 105.38 o -7 -12 1 275.23 228.05 49.14 o -6 -12 1 5.91 9.13 26.28 o -5 -12 1 670.92 655.27 68.08 o -4 -12 1 89.37 49.73 28.32 o -3 -12 1 0.54 -18.33 23.89 o -2 -12 1 108.29 149.19 49.73 o -1 -12 1 1009.86 1105.57 64.01 o 0 -12 1 0.69 50.73 32.62 o 1 -12 1 369.48 318.82 44.37 o 2 -12 1 55.56 -7.32 32.16 o 3 -12 1 54.38 49.18 35.97 o 4 -12 1 1.87 -33.15 47.36 o 5 -12 1 1175.46 1361.66 110.12 o -10 -11 1 79.76 53.53 35.89 o -9 -11 1 83.62 107.26 36.36 o -8 -11 1 237.26 190.43 37.76 o -7 -11 1 138.54 111.04 33.29 o -6 -11 1 810.87 902.11 66.31 o -5 -11 1 227.98 207.51 39.67 o -4 -11 1 1.57 -18.67 18.67 o -3 -11 1 280.71 249.37 26.20 o -2 -11 1 64.73 90.65 24.31 o -1 -11 1 55.77 70.58 33.15 o 0 -11 1 240.06 199.50 34.33 o 1 -11 1 641.96 560.08 47.30 o 2 -11 1 203.49 192.25 35.97 o 3 -11 1 1108.75 1077.80 70.45 o 4 -11 1 10.27 10.55 31.78 o 5 -11 1 105.99 31.77 55.06 o 6 -11 1 4.95 35.52 54.47 o -11 -10 1 0.27 -25.23 34.20 o -10 -10 1 155.81 155.94 38.87 o -9 -10 1 261.07 214.41 39.95 o -8 -10 1 58.69 57.43 30.98 o -7 -10 1 100.53 108.78 29.64 o -6 -10 1 433.55 401.82 38.76 o -5 -10 1 237.87 220.80 24.92 o -4 -10 1 1587.51 1679.91 50.72 o -3 -10 1 1549.39 1605.95 42.71 o -2 -10 1 116.97 76.42 17.42 o -1 -10 1 2805.13 2884.60 59.78 o 0 -10 1 869.40 856.81 32.80 o 1 -10 1 141.44 150.61 30.98 o 2 -10 1 11.14 33.28 29.01 o 3 -10 1 17.94 0.00 25.95 o 4 -10 1 36.53 42.85 48.55 o 5 -10 1 444.36 352.85 62.75 o 6 -10 1 15.76 -13.49 21.76 o 7 -10 1 104.27 55.65 56.83 o -12 -9 1 560.93 567.51 76.96 o -11 -9 1 395.62 372.36 49.40 o -10 -9 1 1244.75 1221.49 92.95 o -9 -9 1 0.83 17.17 28.47 o -8 -9 1 3197.08 3271.53 100.87 o -7 -9 1 818.26 889.58 51.07 o -6 -9 1 215.27 183.83 48.55 o -5 -9 1 1431.09 1452.52 46.18 o -4 -9 1 1161.91 1223.93 42.13 o -3 -9 1 8.97 11.32 13.61 o -2 -9 1 811.56 849.44 31.18 o -1 -9 1 291.16 320.35 21.07 o 0 -9 1 12.63 17.25 13.36 o 1 -9 1 843.58 890.10 30.64 o 2 -9 1 2.41 -13.75 13.75 o 3 -9 1 1922.20 1917.62 73.68 o 4 -9 1 13.59 19.54 25.95 o 5 -9 1 85.10 79.59 30.55 o 6 -9 1 750.20 690.42 55.24 o 7 -9 1 497.85 620.44 79.33 o 8 -9 1 142.93 66.31 53.28 o 9 -9 1 1015.28 1076.30 101.83 o -12 -8 1 784.29 825.88 66.14 o -11 -8 1 602.03 556.98 54.40 o -10 -8 1 265.87 275.95 52.10 o -9 -8 1 2133.00 2140.29 114.26 o -8 -8 1 160.79 262.52 34.68 o -7 -8 1 66.33 17.51 23.40 o -6 -8 1 20.95 -15.74 21.24 o -5 -8 1 550.51 606.69 31.77 o -4 -8 1 186.63 246.79 21.97 o -3 -8 1 5705.14 6241.98 90.06 o -2 -8 1 1062.46 1095.12 34.01 o -1 -8 1 560.40 568.77 23.86 o 0 -8 1 42.15 32.75 11.77 o 1 -8 1 128.32 120.39 14.71 o 2 -8 1 578.83 540.56 30.25 o 3 -8 1 751.07 771.32 31.42 o 4 -8 1 358.60 365.17 27.87 o 5 -8 1 1933.44 1987.66 88.21 o 6 -8 1 98.57 58.50 29.71 o 7 -8 1 592.69 615.20 43.19 o 8 -8 1 393.41 372.11 49.21 o 9 -8 1 59.35 26.05 52.10 o -13 -7 1 0.62 36.56 39.76 o -12 -7 1 10.53 -4.97 35.58 o -11 -7 1 109.08 155.68 42.63 o -10 -7 1 986.20 1010.26 72.23 o -9 -7 1 532.25 595.22 47.72 o -8 -7 1 175.30 205.18 30.84 o -7 -7 1 533.97 598.92 42.13 o -6 -7 1 196.39 225.23 20.50 o -5 -7 1 1997.48 2079.80 52.27 o -4 -7 1 2952.53 3157.63 67.87 o -3 -7 1 856.24 865.02 27.04 o -2 -7 1 482.22 489.35 21.22 o -1 -7 1 752.55 711.36 35.21 o 0 -7 1 82.77 61.23 11.98 o 1 -7 1 2641.94 2723.24 52.66 o 2 -7 1 440.71 435.51 20.39 o 3 -7 1 181.26 187.84 15.76 o 4 -7 1 42.09 22.20 15.15 o 5 -7 1 545.83 584.88 32.50 o 6 -7 1 4.29 -17.43 17.90 o 7 -7 1 748.10 767.94 36.54 o 8 -7 1 286.50 365.69 45.35 o 9 -7 1 204.51 136.93 41.29 o 10 -7 1 648.49 760.39 94.72 o -13 -6 1 24.68 37.08 60.39 o -12 -6 1 48.81 65.23 49.73 o -11 -6 1 90.67 76.70 34.93 o -10 -6 1 498.51 474.85 52.10 o -9 -6 1 26.45 -8.87 22.92 o -8 -6 1 224.80 219.51 31.38 o -7 -6 1 142.71 181.80 27.20 o -6 -6 1 1824.13 1803.13 45.63 o -5 -6 1 831.56 826.53 33.20 o -4 -6 1 0.36 -11.07 19.36 o -3 -6 1 2221.00 2307.56 51.24 o -2 -6 1 513.82 501.62 23.46 o -1 -6 1 15.63 19.95 9.41 o 0 -6 1 39.91 34.02 20.17 o 1 -6 1 4403.95 4415.33 80.84 o 2 -6 1 360.85 365.09 19.38 o 3 -6 1 3281.04 3078.53 55.02 o 4 -6 1 1226.21 1145.31 45.59 o 5 -6 1 232.64 212.35 23.35 o 6 -6 1 1029.45 1035.15 38.97 o 7 -6 1 68.87 36.07 19.14 o 8 -6 1 22.94 13.19 22.80 o 9 -6 1 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