# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' D in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.37 _exptl_crystal_F_000 878.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5134 _cell_length_b 12.9449 _cell_length_c 14.3015 _cell_angle_alpha 114.951 _cell_angle_beta 94.270 _cell_angle_gamma 93.837 _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 2262.60 2289.66 16.56 o 3 0 0 10260.62 10033.56 64.51 o 4 0 0 23487.74 23146.64 212.37 o 5 0 0 5795.50 5808.95 62.43 o 6 0 0 76.35 97.19 9.85 o 7 0 0 256.56 271.45 15.12 o 8 0 0 520.85 557.94 20.45 o 9 0 0 516.78 565.16 28.28 o 10 0 0 5.02 15.66 18.31 o 11 0 0 559.73 566.97 36.67 o 12 0 0 147.10 147.25 22.98 o 13 0 0 61.35 3.75 76.45 o -13 1 0 2.68 33.98 22.81 o -12 1 0 38.75 40.83 21.73 o -11 1 0 476.92 513.30 31.07 o -10 1 0 751.36 786.04 30.26 o -9 1 0 576.80 639.49 23.66 o -8 1 0 470.87 449.73 18.74 o -7 1 0 4089.53 4084.96 49.66 o -6 1 0 7244.33 7240.28 80.62 o -5 1 0 14385.87 14606.01 127.49 o -4 1 0 11065.40 10936.66 126.39 o -3 1 0 45013.20 43740.39 328.07 o -2 1 0 687.73 690.31 11.68 o 2 1 0 9165.14 8552.57 86.18 o 3 1 0 20.20 16.68 6.49 o 4 1 0 586.91 527.31 17.17 o 5 1 0 2439.66 2450.27 39.25 o 6 1 0 30.93 53.73 14.02 o 7 1 0 220.15 272.12 22.18 o 8 1 0 413.14 473.11 23.11 o 9 1 0 100.52 92.34 16.99 o 10 1 0 0.35 14.69 17.39 o 11 1 0 339.53 294.30 29.85 o 12 1 0 331.26 355.55 37.04 o 13 1 0 38.90 20.05 62.02 o -13 2 0 295.26 162.22 108.76 o -12 2 0 692.01 714.68 38.54 o -11 2 0 356.47 371.42 39.91 o -10 2 0 1149.09 1156.66 43.31 o -9 2 0 1942.42 2042.26 42.01 o -8 2 0 772.50 854.86 47.82 o -7 2 0 1804.10 1980.85 57.12 o -6 2 0 2562.41 2503.58 53.30 o -5 2 0 4019.43 4033.84 66.31 o -4 2 0 135.34 150.62 13.86 o -3 2 0 179.19 171.66 21.22 o -2 2 0 1724.41 1709.61 33.21 o -1 2 0 22520.63 22804.75 167.99 o 0 2 0 4656.26 4524.31 38.08 o 1 2 0 3235.81 3069.40 25.37 o 2 2 0 4161.72 3875.12 56.57 o 3 2 0 1012.79 888.90 15.98 o 4 2 0 29.30 28.73 7.79 o 5 2 0 2505.44 2471.96 44.05 o 6 2 0 3734.16 3633.20 33.74 o 7 2 0 1177.98 1055.78 25.13 o 8 2 0 18.76 31.34 12.60 o 9 2 0 325.47 329.62 42.48 o 10 2 0 449.49 441.58 21.65 o 11 2 0 442.26 381.51 39.70 o 12 2 0 2.29 -0.92 13.86 o 13 2 0 246.63 376.64 93.97 o -13 3 0 158.86 102.04 47.01 o -12 3 0 352.73 425.65 43.58 o -11 3 0 370.14 324.98 36.04 o -10 3 0 36.03 32.53 18.71 o -9 3 0 1239.66 1232.12 52.85 o -8 3 0 506.76 521.80 37.77 o -7 3 0 26.27 15.31 21.70 o -6 3 0 659.00 647.50 38.85 o -5 3 0 2854.55 2720.39 59.89 o -4 3 0 2949.93 2851.13 109.29 o -3 3 0 1180.85 1250.64 28.24 o -2 3 0 2832.10 2863.09 95.18 o -1 3 0 3638.78 3445.20 52.43 o 0 3 0 6895.45 6609.19 65.09 o 1 3 0 1838.39 1915.05 42.66 o 2 3 0 214.49 234.95 21.62 o 3 3 0 1891.16 1732.93 21.89 o 4 3 0 2036.43 1953.76 27.04 o 5 3 0 70.13 81.04 12.58 o 6 3 0 594.50 587.29 20.70 o 7 3 0 1784.42 1868.40 27.49 o 8 3 0 1495.82 1514.97 33.75 o 9 3 0 16.51 20.69 19.62 o 10 3 0 1200.38 1248.64 24.99 o 11 3 0 1293.36 1291.82 76.48 o 12 3 0 51.57 0.11 38.55 o -13 4 0 16.08 21.85 24.83 o -12 4 0 9.28 -14.49 35.35 o -11 4 0 182.32 207.31 31.35 o -10 4 0 757.26 849.12 72.56 o -9 4 0 15.27 40.54 53.09 o -8 4 0 31.22 10.80 27.10 o -7 4 0 1029.66 1076.82 37.80 o -6 4 0 88.19 98.86 20.80 o -5 4 0 140.65 142.30 20.52 o -4 4 0 117.87 113.91 22.02 o -3 4 0 135.75 222.40 20.09 o -2 4 0 484.90 466.12 23.14 o -1 4 0 4.84 -6.80 13.59 o 0 4 0 24.90 59.68 22.99 o 1 4 0 15572.96 15987.79 145.16 o 2 4 0 5754.06 5661.05 53.05 o 3 4 0 22.46 39.24 12.64 o 4 4 0 5552.29 5617.71 73.88 o 5 4 0 9622.04 9775.07 72.66 o 6 4 0 593.43 647.88 24.75 o 7 4 0 1211.68 1231.99 26.83 o 8 4 0 1276.62 1307.80 41.73 o 9 4 0 98.18 56.48 24.49 o 10 4 0 22.69 -3.41 19.71 o 11 4 0 49.74 40.50 17.83 o 12 4 0 181.25 -0.33 68.41 o -13 5 0 246.24 239.08 95.86 o -12 5 0 30.44 22.45 27.14 o -11 5 0 8.14 -17.43 34.86 o -10 5 0 782.81 764.60 99.06 o -9 5 0 527.23 613.03 58.73 o -8 5 0 134.53 187.34 89.01 o -7 5 0 529.90 471.24 34.78 o -6 5 0 2378.04 2431.40 72.20 o -5 5 0 3002.74 2828.82 54.40 o -4 5 0 1497.74 1506.57 68.81 o -3 5 0 1276.43 1204.04 34.58 o -2 5 0 9906.26 9999.53 105.99 o -1 5 0 3839.60 3854.01 54.51 o 0 5 0 700.03 637.73 25.68 o 1 5 0 10736.95 11160.55 110.35 o 2 5 0 10578.09 10611.42 103.26 o 3 5 0 1030.76 1054.59 42.35 o 4 5 0 1679.29 1752.44 33.34 o 5 5 0 2230.64 2123.50 37.50 o 6 5 0 3217.12 3273.77 46.02 o 7 5 0 265.15 252.00 22.77 o 8 5 0 6.99 11.58 15.91 o 9 5 0 428.64 384.42 27.66 o 10 5 0 426.60 433.04 28.00 o 11 5 0 79.95 27.03 17.12 o 12 5 0 109.49 -7.02 48.96 o -12 6 0 127.01 121.86 66.92 o -11 6 0 547.07 594.07 75.14 o -10 6 0 2.79 -23.19 46.37 o -9 6 0 434.88 549.87 63.35 o -8 6 0 1799.89 1944.85 87.62 o -7 6 0 264.00 251.04 53.74 o -6 6 0 1107.15 1211.26 55.22 o -5 6 0 1483.06 1509.61 47.55 o -4 6 0 3737.78 3564.48 64.25 o -3 6 0 128.49 91.50 23.60 o -2 6 0 4583.43 4582.80 76.03 o -1 6 0 1290.37 1227.28 36.68 o 0 6 0 272.68 279.94 24.30 o 1 6 0 16.88 31.86 33.54 o 2 6 0 149.36 152.56 23.29 o 3 6 0 1421.50 1557.03 75.27 o 4 6 0 45.82 47.14 17.10 o 5 6 0 224.68 249.94 23.96 o 6 6 0 1165.23 1240.39 41.99 o 7 6 0 930.46 1066.06 36.99 o 8 6 0 39.13 44.08 18.89 o 9 6 0 200.24 212.73 21.00 o 10 6 0 344.19 97.35 69.22 o 11 6 0 168.71 9.44 40.97 o -12 7 0 167.53 147.40 46.57 o -11 7 0 402.18 272.67 70.18 o -10 7 0 288.72 359.36 106.64 o -9 7 0 89.23 99.44 37.66 o -8 7 0 889.94 1036.61 55.13 o -7 7 0 1696.78 1816.74 96.68 o -6 7 0 229.77 305.34 45.56 o -5 7 0 692.62 748.44 65.92 o -4 7 0 2445.91 2371.65 68.96 o -3 7 0 103.09 132.32 33.29 o -2 7 0 53.49 88.99 26.17 o -1 7 0 1246.48 1196.94 41.40 o 0 7 0 1587.09 1728.61 63.51 o 1 7 0 2197.47 2360.35 59.48 o 2 7 0 0.39 -13.73 27.46 o 3 7 0 861.52 981.94 48.83 o 4 7 0 362.45 455.75 30.83 o 5 7 0 1259.05 1281.39 51.09 o 6 7 0 204.40 226.89 35.14 o 7 7 0 160.31 171.18 33.17 o 8 7 0 233.11 257.10 36.20 o 9 7 0 52.67 31.35 22.21 o 10 7 0 28.53 20.60 20.00 o -11 8 0 287.48 207.55 72.27 o -10 8 0 435.06 515.38 80.75 o -9 8 0 343.56 432.89 61.88 o -8 8 0 253.85 255.03 45.18 o -7 8 0 800.00 913.22 55.47 o -6 8 0 839.06 903.35 53.60 o -5 8 0 81.67 96.56 33.99 o -4 8 0 75.69 108.47 50.69 o -3 8 0 1048.45 1055.57 49.37 o -2 8 0 647.48 767.60 52.21 o -1 8 0 103.69 127.77 36.04 o 0 8 0 714.08 749.21 117.86 o 1 8 0 381.97 419.36 33.86 o 2 8 0 123.91 118.02 30.26 o 3 8 0 187.01 228.04 27.10 o 4 8 0 558.64 581.88 44.36 o 5 8 0 841.98 992.42 43.28 o 6 8 0 228.78 266.68 39.41 o 7 8 0 10.80 20.15 23.62 o 8 8 0 156.46 156.28 31.42 o 9 8 0 252.33 259.91 79.49 o 10 8 0 14.34 2.10 23.55 o -11 9 0 17.71 87.02 107.84 o -10 9 0 0.66 -12.22 44.14 o -9 9 0 348.51 424.65 114.57 o -8 9 0 101.54 85.31 66.22 o -7 9 0 64.01 4.32 34.22 o -6 9 0 108.13 159.07 51.03 o -5 9 0 820.47 795.04 57.19 o -4 9 0 51.41 98.33 36.52 o -3 9 0 97.89 98.73 42.10 o -2 9 0 9.20 32.68 34.13 o -1 9 0 205.18 255.21 46.00 o 0 9 0 993.64 1098.79 83.32 o 1 9 0 206.18 223.01 30.32 o 2 9 0 1530.34 1535.44 59.08 o 3 9 0 7.03 26.62 29.37 o 4 9 0 182.95 171.55 33.81 o 5 9 0 230.01 230.50 35.89 o 6 9 0 567.36 691.64 50.63 o 7 9 0 229.28 151.94 55.85 o 8 9 0 0.08 43.14 32.69 o 9 9 0 153.84 109.99 36.86 o -10 10 0 214.10 211.03 59.26 o -9 10 0 32.36 -9.82 37.87 o -8 10 0 481.90 335.71 68.97 o -7 10 0 646.43 619.25 61.65 o -6 10 0 86.32 86.03 43.01 o -5 10 0 9.05 -21.12 42.23 o -4 10 0 881.63 904.18 100.50 o -3 10 0 831.38 849.31 57.44 o -2 10 0 137.52 130.57 47.27 o -1 10 0 755.74 943.22 78.29 o 0 10 0 87.56 111.49 36.21 o 1 10 0 171.89 149.24 41.63 o 2 10 0 86.71 62.46 28.02 o 3 10 0 834.61 883.56 45.73 o 4 10 0 653.05 727.21 53.21 o 5 10 0 0.78 -11.93 27.31 o 6 10 0 173.50 164.33 35.41 o 7 10 0 249.21 148.89 97.49 o 8 10 0 49.28 41.43 32.60 o -9 11 0 56.50 46.07 58.54 o -8 11 0 2.75 12.05 62.65 o -7 11 0 192.24 89.86 108.62 o -6 11 0 380.00 402.14 72.16 o -5 11 0 0.05 36.45 45.13 o -4 11 0 62.54 77.50 48.80 o -3 11 0 100.02 120.97 77.94 o -2 11 0 275.17 280.24 48.54 o -1 11 0 12.12 3.63 45.14 o 0 11 0 791.92 820.28 48.47 o 1 11 0 939.56 962.76 62.60 o 2 11 0 1.63 4.22 26.07 o 3 11 0 97.10 72.20 44.21 o 4 11 0 336.95 243.45 54.26 o 5 11 0 171.78 218.05 55.54 o 6 11 0 24.79 17.02 35.48 o 7 11 0 26.47 18.76 39.64 o -8 12 0 112.09 145.20 114.40 o -7 12 0 0.29 54.95 54.86 o -6 12 0 112.49 66.08 54.69 o -5 12 0 526.57 459.02 290.69 o -4 12 0 20.57 79.64 58.53 o -3 12 0 343.38 307.42 56.60 o -2 12 0 455.35 483.53 72.54 o -1 12 0 114.33 110.79 46.27 o 0 12 0 69.16 65.06 46.22 o 1 12 0 63.03 51.48 38.32 o 2 12 0 115.04 101.21 41.84 o 3 12 0 42.39 38.19 37.35 o 4 12 0 1.09 -6.94 29.76 o 5 12 0 178.00 245.86 46.33 o -6 13 0 16.52 -8.25 66.91 o -5 13 0 267.45 214.99 167.45 o -4 13 0 53.77 144.90 63.64 o -3 13 0 1.67 20.60 93.30 o -2 13 0 91.44 58.41 117.76 o -1 13 0 143.39 92.99 39.65 o 0 13 0 99.31 135.85 71.71 o 1 13 0 0.23 -18.48 36.95 o 2 13 0 126.19 289.82 60.63 o 3 13 0 161.91 220.36 55.30 o -1 -14 1 3.81 22.82 36.95 o 0 -14 1 69.19 9.67 38.17 o 1 -14 1 168.47 119.67 49.56 o 2 -14 1 62.80 118.00 66.18 o 3 -14 1 27.45 -1.92 36.10 o 4 -14 1 24.55 22.72 45.84 o -4 -13 1 58.64 49.50 37.30 o -3 -13 1 15.05 25.07 34.54 o -2 -13 1 49.65 64.38 42.84 o -1 -13 1 14.76 20.71 40.67 o 0 -13 1 105.53 88.41 39.21 o 1 -13 1 0.24 46.77 39.78 o 2 -13 1 185.45 101.02 56.57 o 3 -13 1 69.78 96.98 78.00 o 4 -13 1 4.96 14.05 91.15 o 5 -13 1 54.82 131.81 79.92 o 6 -13 1 346.52 159.92 142.00 o 7 -13 1 56.76 -26.34 57.60 o -6 -12 1 2.11 15.94 31.52 o -5 -12 1 118.92 158.87 43.62 o -4 -12 1 74.66 94.81 37.16 o -3 -12 1 209.39 246.10 41.44 o -2 -12 1 3.89 13.03 28.07 o -1 -12 1 299.49 293.99 41.79 o 0 -12 1 232.26 270.93 45.86 o 1 -12 1 236.56 87.66 71.59 o 2 -12 1 10.75 15.13 42.91 o 3 -12 1 570.81 583.70 70.78 o 4 -12 1 328.84 315.96 57.22 o 5 -12 1 0.84 -25.33 50.66 o 6 -12 1 44.80 41.23 45.55 o 7 -12 1 104.23 61.11 70.94 o 8 -12 1 296.67 114.09 121.51 o -7 -11 1 110.87 37.39 43.80 o -6 -11 1 267.37 299.54 47.12 o -5 -11 1 3.72 53.55 68.73 o -4 -11 1 242.19 247.10 41.17 o -3 -11 1 519.55 542.08 48.63 o -2 -11 1 193.21 200.49 39.62 o -1 -11 1 15.30 14.43 40.61 o 0 -11 1 816.32 888.62 55.38 o 1 -11 1 735.34 754.69 85.59 o 2 -11 1 183.19 219.17 46.32 o 3 -11 1 53.12 63.01 57.17 o 4 -11 1 306.72 321.62 51.76 o 5 -11 1 856.22 838.57 90.96 o 6 -11 1 47.87 99.56 45.41 o 7 -11 1 185.21 42.51 68.65 o 8 -11 1 238.51 195.01 190.97 o 9 -11 1 1.70 19.20 50.42 o -8 -10 1 69.03 52.48 40.03 o -7 -10 1 44.12 48.85 27.84 o -6 -10 1 706.07 700.68 42.29 o -5 -10 1 213.46 271.88 36.82 o -4 -10 1 125.56 55.95 33.51 o -3 -10 1 225.94 282.12 41.58 o -2 -10 1 684.53 792.30 41.76 o -1 -10 1 108.29 158.93 39.30 o 0 -10 1 11.00 2.98 16.35 o 1 -10 1 914.58 987.37 54.22 o 2 -10 1 1112.45 1247.39 88.72 o 3 -10 1 88.12 59.31 42.02 o 4 -10 1 152.79 205.51 68.34 o 5 -10 1 181.35 130.05 42.33 o 6 -10 1 452.13 467.48 54.48 o 7 -10 1 78.61 36.21 46.07 o 8 -10 1 48.51 48.37 42.16 o 9 -10 1 132.55 214.44 85.70 o 10 -10 1 59.80 40.32 64.55 o -9 -9 1 134.03 76.99 27.08 o -8 -9 1 320.38 297.63 85.97 o -7 -9 1 56.80 61.52 36.15 o -6 -9 1 141.90 147.37 33.07 o -5 -9 1 847.59 858.12 136.32 o -4 -9 1 1224.78 1343.81 76.77 o -3 -9 1 62.86 69.02 29.99 o -2 -9 1 433.84 492.57 64.24 o -1 -9 1 1278.18 1245.63 46.04 o 0 -9 1 13.92 3.28 26.60 o 1 -9 1 68.39 82.58 39.88 o 2 -9 1 719.60 703.76 54.61 o 3 -9 1 542.19 611.24 57.85 o 4 -9 1 60.31 -11.14 37.89 o 5 -9 1 6.16 1.53 23.16 o 6 -9 1 990.12 1019.64 71.10 o 7 -9 1 808.95 831.11 91.20 o 8 -9 1 62.86 44.14 45.78 o 9 -9 1 60.48 67.70 51.26 o 10 -9 1 418.35 498.08 135.73 o 11 -9 1 51.64 150.25 73.14 o -10 -8 1 93.22 6.17 55.85 o -9 -8 1 40.65 31.75 21.47 o -8 -8 1 141.09 164.31 27.46 o -7 -8 1 631.12 472.99 44.95 o -6 -8 1 0.31 -1.54 20.23 o -5 -8 1 522.29 572.15 42.69 o -4 -8 1 744.85 848.40 42.39 o -3 -8 1 1047.02 1162.91 35.96 o -2 -8 1 32.49 17.42 21.86 o -1 -8 1 2455.22 2453.91 51.58 o 0 -8 1 716.29 785.14 45.66 o 1 -8 1 930.01 923.39 42.86 o 2 -8 1 8.34 -1.11 40.10 o 3 -8 1 256.18 342.89 37.62 o 4 -8 1 1082.23 1150.45 51.55 o 5 -8 1 71.88 68.78 37.51 o 6 -8 1 4.36 -15.65 31.30 o 7 -8 1 279.57 277.17 43.74 o 8 -8 1 627.99 707.81 117.84 o 9 -8 1 140.34 198.84 65.10 o 10 -8 1 272.25 256.46 71.83 o 11 -8 1 180.87 239.49 74.25 o 12 -8 1 173.12 308.55 129.66 o -11 -7 1 81.84 -1.66 36.33 o -10 -7 1 119.09 88.06 35.87 o -9 -7 1 409.20 376.63 69.85 o -8 -7 1 43.82 35.66 17.69 o -7 -7 1 322.66 290.34 24.33 o -6 -7 1 535.70 627.30 30.13 o -5 -7 1 465.67 479.27 28.51 o -4 -7 1 329.90 391.52 26.71 o -3 -7 1 435.55 539.38 69.67 o -2 -7 1 1183.98 1291.17 39.60 o -1 -7 1 4.11 27.82 19.20 o 0 -7 1 185.63 207.35 25.47 o 1 -7 1 1723.59 1635.38 44.01 o 2 -7 1 783.12 773.67 44.22 o 3 -7 1 334.22 361.48 33.62 o 4 -7 1 52.88 76.22 32.24 o 5 -7 1 1106.21 1119.32 102.51 o 6 -7 1 1050.08 1122.63 59.64 o 7 -7 1 7.84 13.00 26.14 o 8 -7 1 177.80 140.12 37.51 o 9 -7 1 938.57 883.33 80.11 o 10 -7 1 43.11 76.34 54.75 o 11 -7 1 190.36 176.92 100.91 o 12 -7 1 128.02 125.32 55.41 o -11 -6 1 30.63 0.11 35.18 o -10 -6 1 131.54 82.94 29.65 o -9 -6 1 91.84 80.82 16.07 o -8 -6 1 170.39 169.12 21.88 o -7 -6 1 69.37 49.08 15.75 o -6 -6 1 410.37 405.07 30.29 o -5 -6 1 652.86 710.56 25.53 o -4 -6 1 524.89 503.49 24.13 o -3 -6 1 55.22 48.01 13.66 o -2 -6 1 1491.07 1510.15 32.69 o -1 -6 1 5430.70 5382.13 60.35 o 0 -6 1 0.81 21.48 18.70 o 1 -6 1 3390.72 3453.72 62.33 o 2 -6 1 3293.91 3382.11 64.48 o 3 -6 1 6960.55 7063.73 90.06 o 4 -6 1 62.57 89.61 37.45 o 5 -6 1 4142.64 4146.47 80.25 o 6 -6 1 2761.31 2811.15 136.53 o 7 -6 1 2135.11 2205.42 87.12 o 8 -6 1 0.34 52.87 41.31 o 9 -6 1 579.53 718.05 103.90 o 10 -6 1 946.36 1147.68 81.88 o 11 -6 1 174.90 185.12 49.96 o 12 -6 1 8.89 48.50 38.56 o -12 -5 1 75.02 0.66 74.80 o -11 -5 1 38.66 -3.91 41.69 o -10 -5 1 71.57 66.65 21.42 o -9 -5 1 47.47 66.94 23.09 o -8 -5 1 466.25 473.35 22.10 o -7 -5 1 71.80 83.42 13.65 o -6 -5 1 346.92 388.66 19.78 o -5 -5 1 2346.44 2323.72 31.44 o -4 -5 1 5216.93 5055.77 58.83 o -3 -5 1 2654.94 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