# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050414C in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.72 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7996 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' _cell_length_a 6.2777 _cell_length_b 34.5620 _cell_length_c 9.3210 _cell_angle_alpha 90.000 _cell_angle_beta 90.443 _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 4 -10 76.55 74.80 39.45 o 3 5 -10 252.37 180.97 41.96 o 3 7 -10 79.81 53.08 32.25 o 2 8 -10 158.49 226.85 41.56 o 1 9 -10 80.31 70.45 34.53 o 3 9 -10 17.87 -20.93 31.33 o 2 10 -10 215.95 159.24 40.47 o 1 11 -10 11.89 -6.44 28.72 o 3 11 -10 12.91 -20.40 32.81 o 0 12 -10 134.22 71.53 33.51 o 2 12 -10 188.04 187.86 39.68 o -1 13 -10 437.65 441.75 57.11 o 1 13 -10 251.72 287.79 44.07 o 3 13 -10 128.20 107.75 42.75 o 0 14 -10 37.86 -7.99 32.28 o 2 14 -10 56.26 -33.11 33.11 o -1 15 -10 278.48 263.95 52.98 o 1 15 -10 207.78 262.93 48.46 o 3 15 -10 243.72 281.95 52.32 o -2 16 -10 58.40 29.41 40.11 o 0 16 -10 102.42 68.30 41.16 o 2 16 -10 11.03 -19.81 36.41 o -1 17 -10 71.42 59.16 39.84 o 1 17 -10 148.33 82.40 41.26 o -2 18 -10 92.16 102.86 44.10 o 0 18 -10 299.24 237.81 48.53 o 2 18 -10 136.95 138.25 41.66 o -1 19 -10 7.48 27.10 42.32 o 1 19 -10 31.93 -29.54 35.92 o 0 20 -10 297.92 283.70 56.22 o -1 21 -10 19.10 1.98 45.06 o 1 21 -10 27.34 35.32 40.27 o 0 22 -10 46.49 22.02 39.55 o 3 1 -9 249.72 246.46 37.67 o 5 1 -9 12.12 2.52 23.76 o 2 2 -9 586.21 565.61 50.11 o 4 2 -9 119.07 87.30 22.51 o 3 3 -9 106.35 53.05 27.66 o 5 3 -9 184.43 253.17 33.17 o 2 4 -9 399.07 453.47 42.29 o 4 4 -9 277.78 311.56 46.31 o 1 5 -9 115.82 93.59 26.11 o 3 5 -9 110.13 65.69 27.43 o 0 6 -9 349.24 375.96 44.56 o 2 6 -9 500.74 485.13 49.35 o 4 6 -9 74.34 85.00 34.17 o 1 7 -9 54.92 71.57 26.31 o 3 7 -9 454.83 410.39 44.93 o 0 8 -9 294.18 257.75 41.30 o 2 8 -9 94.81 64.44 27.37 o 4 8 -9 31.95 14.03 29.94 o -1 9 -9 716.55 678.77 59.75 o 1 9 -9 125.58 73.32 27.66 o 3 9 -9 222.97 217.81 37.57 o 0 10 -9 242.11 232.13 40.47 o 2 10 -9 146.88 177.70 36.71 o 4 10 -9 26.63 36.64 30.14 o -1 11 -9 224.91 179.48 40.11 o 1 11 -9 677.54 666.32 55.49 o 3 11 -9 222.36 206.52 40.64 o -2 12 -9 482.29 413.49 46.05 o 0 12 -9 82.93 102.00 30.96 o 2 12 -9 297.58 273.99 40.47 o 4 12 -9 145.92 61.30 34.20 o -1 13 -9 304.01 242.43 44.30 o 1 13 -9 139.54 148.81 35.19 o 3 13 -9 70.05 85.13 33.97 o -2 14 -9 388.65 335.06 51.10 o 0 14 -9 699.63 763.77 63.51 o 2 14 -9 194.21 185.85 35.98 o 4 14 -9 109.48 100.72 35.78 o -3 15 -9 21.12 103.16 36.25 o -1 15 -9 100.23 122.47 39.45 o 1 15 -9 74.51 -14.92 30.44 o 3 15 -9 34.85 17.89 32.45 o -2 16 -9 154.38 142.38 41.46 o 0 16 -9 447.60 426.07 52.52 o 2 16 -9 345.58 389.00 52.72 o 4 16 -9 140.17 168.45 41.56 o -3 17 -9 186.78 207.14 42.39 o -1 17 -9 373.37 285.64 52.55 o 1 17 -9 348.78 382.83 50.37 o 3 17 -9 106.28 130.13 41.59 o -2 18 -9 46.84 30.63 36.08 o 0 18 -9 152.34 89.43 38.26 o 2 18 -9 123.08 81.73 36.05 o -3 19 -9 86.30 77.31 39.32 o -1 19 -9 208.12 205.59 43.38 o 1 19 -9 535.70 579.41 58.66 o 3 19 -9 312.83 351.40 54.07 o -2 20 -9 71.32 65.10 37.37 o 0 20 -9 74.44 55.72 34.07 o 2 20 -9 10.43 22.51 33.54 o -3 21 -9 48.92 23.87 36.91 o -1 21 -9 300.18 201.96 49.95 o 1 21 -9 277.41 248.54 45.62 o 3 21 -9 40.34 55.95 35.02 o -2 22 -9 170.74 181.30 49.22 o 0 22 -9 133.85 109.30 38.29 o 2 22 -9 204.81 250.39 45.52 o -1 23 -9 112.98 86.69 42.75 o 1 23 -9 53.71 38.23 38.03 o -2 24 -9 141.46 126.76 47.17 o 0 24 -9 193.53 199.29 46.84 o 2 24 -9 85.17 -4.26 37.14 o -1 25 -9 45.55 6.37 40.34 o 1 25 -9 96.70 76.65 37.63 o 0 26 -9 134.22 160.43 47.63 o 2 0 -8 2246.18 2334.76 104.61 o 4 0 -8 150.09 92.13 28.16 o 1 1 -8 785.78 819.28 36.52 o 3 1 -8 107.88 71.99 17.91 o 5 1 -8 17.77 7.82 30.14 o 0 2 -8 849.09 950.08 56.55 o 2 2 -8 237.01 224.57 22.45 o 4 2 -8 231.25 218.17 25.44 o 1 3 -8 736.45 676.13 50.94 o 3 3 -8 329.15 344.44 25.06 o 5 3 -8 149.91 128.35 38.62 o 0 4 -8 686.45 641.07 48.06 o 2 4 -8 237.64 229.06 33.08 o 4 4 -8 63.48 21.65 18.02 o -1 5 -8 541.24 512.49 43.57 o 1 5 -8 731.44 705.54 50.57 o 3 5 -8 776.33 822.26 38.99 o 5 5 -8 141.14 57.50 29.54 o -2 6 -8 464.32 485.36 40.87 o 0 6 -8 23.86 15.42 20.00 o 2 6 -8 252.68 259.04 35.39 o 4 6 -8 72.86 84.71 28.55 o -1 7 -8 663.46 657.08 51.50 o 1 7 -8 146.40 93.42 24.89 o 3 7 -8 48.87 15.15 24.53 o 5 7 -8 27.78 9.11 28.03 o -2 8 -8 491.48 499.65 43.84 o 0 8 -8 688.80 725.08 52.32 o 2 8 -8 219.39 226.12 35.22 o 4 8 -8 127.27 140.00 34.99 o -3 9 -8 50.20 -3.17 23.04 o -1 9 -8 111.77 68.17 29.31 o 1 9 -8 347.51 371.80 42.55 o 3 9 -8 16.17 23.77 24.79 o 5 9 -8 42.98 66.48 34.60 o -2 10 -8 625.19 652.95 52.52 o 0 10 -8 389.55 406.43 46.12 o 2 10 -8 359.51 352.06 42.42 o 4 10 -8 252.08 290.30 39.65 o -3 11 -8 311.66 317.04 41.63 o -1 11 -8 133.33 118.34 30.80 o 1 11 -8 19.16 30.90 22.65 o 3 11 -8 130.50 136.00 32.19 o 5 11 -8 10.80 10.70 28.19 o -4 12 -8 146.21 103.82 30.54 o -2 12 -8 175.60 136.14 33.67 o 0 12 -8 393.00 403.06 41.82 o 2 12 -8 240.74 253.19 39.02 o 4 12 -8 212.63 209.75 40.37 o -3 13 -8 304.87 224.08 38.23 o -1 13 -8 119.88 167.76 36.38 o 1 13 -8 695.36 645.96 52.72 o 3 13 -8 474.09 494.90 46.38 o 5 13 -8 151.57 136.66 36.28 o -4 14 -8 63.47 26.11 31.99 o -2 14 -8 155.23 81.24 32.55 o 0 14 -8 253.07 183.64 33.87 o 2 14 -8 50.92 69.26 30.04 o 4 14 -8 26.02 57.54 30.67 o -3 15 -8 318.36 309.91 43.01 o -1 15 -8 1137.96 1129.83 75.76 o 1 15 -8 614.11 700.72 54.76 o 3 15 -8 306.25 339.62 44.50 o -4 16 -8 8.38 7.39 29.58 o -2 16 -8 262.95 268.34 44.99 o 0 16 -8 316.14 258.11 40.74 o 2 16 -8 449.89 428.61 48.29 o 4 16 -8 9.47 -11.95 28.52 o -3 17 -8 347.37 429.50 52.12 o -1 17 -8 514.42 574.16 54.43 o 1 17 -8 876.06 869.77 65.39 o 3 17 -8 337.97 369.89 48.96 o -4 18 -8 110.55 85.60 34.73 o -2 18 -8 412.80 340.44 51.46 o 0 18 -8 879.33 822.56 66.05 o 2 18 -8 545.03 570.13 51.50 o 4 18 -8 376.68 374.44 48.00 o -3 19 -8 16.38 20.66 30.67 o -1 19 -8 46.72 14.33 31.53 o 1 19 -8 74.43 19.08 27.43 o 3 19 -8 44.36 66.91 32.71 o -4 20 -8 295.02 282.54 49.91 o -2 20 -8 389.42 342.39 49.48 o 0 20 -8 1054.46 1115.24 77.54 o 2 20 -8 795.91 785.13 63.12 o 4 20 -8 160.60 151.82 40.77 o -3 21 -8 141.22 126.27 38.09 o -1 21 -8 165.21 211.83 43.31 o 1 21 -8 265.86 234.57 43.87 o 3 21 -8 174.06 210.87 40.54 o -4 22 -8 47.40 59.32 40.34 o -2 22 -8 170.21 40.50 37.07 o 0 22 -8 297.02 308.59 50.14 o 2 22 -8 191.36 182.25 39.38 o -3 23 -8 136.01 110.55 38.39 o -1 23 -8 344.91 376.75 54.30 o 1 23 -8 531.89 476.84 55.39 o 3 23 -8 272.62 296.37 49.05 o -2 24 -8 58.22 63.15 38.16 o 0 24 -8 5.16 -8.55 29.38 o 2 24 -8 60.57 92.56 35.75 o -3 25 -8 300.58 302.45 50.34 o -1 25 -8 341.15 424.62 59.49 o 1 25 -8 451.18 472.65 57.14 o 3 25 -8 157.79 205.06 43.71 o -2 26 -8 92.01 68.93 41.16 o 0 26 -8 84.73 13.63 32.55 o 2 26 -8 92.76 108.08 39.15 o -1 27 -8 185.07 135.38 43.67 o 1 27 -8 74.05 54.17 37.27 o -2 28 -8 685.38 827.88 74.21 o 0 28 -8 184.15 117.19 40.44 o 2 28 -8 134.10 93.72 38.23 o -1 29 -8 73.52 14.00 38.26 o 1 29 -8 5.13 -4.89 34.13 o 0 30 -8 260.29 181.16 45.32 o -1 1 -7 671.90 717.46 44.04 o 1 1 -7 1363.08 1429.27 49.16 o 3 1 -7 1566.88 1530.89 54.54 o 0 2 -7 441.80 422.47 23.95 o 2 2 -7 915.10 925.24 37.83 o 4 2 -7 160.03 123.33 29.41 o -1 3 -7 638.26 676.72 44.80 o 1 3 -7 765.34 755.05 33.01 o 3 3 -7 57.48 49.58 22.02 o -2 4 -7 827.62 776.41 47.47 o 0 4 -7 2073.56 2144.94 99.49 o 2 4 -7 974.64 991.32 39.60 o 4 4 -7 497.49 504.24 44.33 o -3 5 -7 221.63 178.03 28.13 o -1 5 -7 214.07 190.51 30.01 o 1 5 -7 295.78 317.39 21.88 o 3 5 -7 86.59 69.09 22.58 o 5 5 -7 1.45 14.72 25.02 o -2 6 -7 1549.29 1541.21 76.12 o 0 6 -7 749.35 729.74 50.67 o 2 6 -7 325.54 347.37 22.60 o 4 6 -7 295.39 336.18 40.47 o 6 6 -7 80.54 99.86 36.41 o -3 7 -7 238.48 230.05 31.69 o -1 7 -7 134.82 120.09 28.29 o 1 7 -7 1069.59 1101.77 63.64 o 3 7 -7 178.57 152.58 28.65 o 5 7 -7 85.56 90.25 28.39 o -4 8 -7 317.00 317.40 39.02 o -2 8 -7 37.82 26.80 19.84 o 0 8 -7 452.11 447.76 39.71 o 2 8 -7 126.85 114.91 24.49 o 4 8 -7 171.04 176.90 33.01 o 6 8 -7 17.76 -8.85 31.62 o -3 9 -7 372.07 459.38 41.43 o -1 9 -7 643.42 647.05 50.28 o 1 9 -7 836.13 888.26 57.01 o 3 9 -7 205.79 183.87 30.17 o 5 9 -7 128.43 154.39 35.45 o -4 10 -7 29.10 50.21 25.91 o -2 10 -7 289.46 270.52 34.46 o 0 10 -7 153.48 92.50 23.80 o 2 10 -7 64.48 69.16 22.08 o 4 10 -7 151.16 111.48 28.65 o -5 11 -7 345.99 384.34 46.55 o -3 11 -7 849.99 839.47 55.36 o -1 11 -7 561.65 520.18 46.18 o 1 11 -7 302.65 348.03 34.79 o 3 11 -7 1065.61 1121.51 66.85 o 5 11 -7 141.18 148.02 32.94 o -4 12 -7 655.67 627.07 50.64 o -2 12 -7 420.64 409.30 44.93 o 2 12 -7 559.69 582.67 46.18 o 4 12 -7 260.12 242.27 37.27 o -5 13 -7 11.78 26.01 28.06 o -3 13 -7 123.34 118.67 30.83 o -1 13 -7 742.71 696.73 54.70 o 1 13 -7 198.61 231.57 33.21 o 3 13 -7 255.29 217.71 35.02 o 5 13 -7 33.59 64.67 29.74 o -4 14 -7 675.08 766.21 58.20 o -2 14 -7 716.71 671.77 53.91 o 0 14 -7 2263.43 2207.93 108.01 o 2 14 -7 1249.61 1337.37 77.11 o 4 14 -7 278.70 263.13 39.05 o -5 15 -7 55.56 34.40 30.17 o -3 15 -7 448.84 441.35 50.34 o -1 15 -7 154.95 130.46 30.30 o 1 15 -7 91.96 63.71 25.72 o 3 15 -7 35.60 38.52 23.50 o 5 15 -7 25.42 5.78 27.00 o -4 16 -7 97.77 54.27 29.91 o -2 16 -7 739.60 719.14 57.74 o 0 16 -7 1616.04 1664.97 90.25 o 2 16 -7 530.90 522.23 46.31 o 4 16 -7 107.90 140.53 32.65 o -5 17 -7 51.50 113.33 38.79 o -3 17 -7 283.39 248.93 39.02 o -1 17 -7 911.59 841.45 64.01 o 1 17 -7 1077.00 1069.19 67.24 o 3 17 -7 380.34 396.86 47.90 o 5 17 -7 27.27 83.09 31.26 o -4 18 -7 7.24 -13.24 27.66 o -2 18 -7 61.00 45.26 28.69 o 0 18 -7 8.93 18.35 23.90 o 2 18 -7 233.00 184.99 35.42 o 4 18 -7 479.05 450.93 51.96 o -5 19 -7 57.25 44.53 36.18 o -3 19 -7 450.93 517.35 53.51 o -1 19 -7 494.47 551.48 53.11 o 1 19 -7 1953.88 2025.31 103.52 o 3 19 -7 644.51 665.33 54.76 o 5 19 -7 107.93 59.55 35.19 o -4 20 -7 6.03 -6.37 29.38 o -2 20 -7 5.06 -25.35 25.35 o 0 20 -7 212.97 180.54 38.13 o 2 20 -7 21.23 24.79 25.12 o 4 20 -7 134.04 103.82 35.75 o -3 21 -7 188.36 186.05 38.06 o -1 21 -7 678.02 767.44 62.59 o 1 21 -7 640.54 600.60 53.18 o 3 21 -7 485.90 489.45 48.92 o -4 22 -7 109.44 114.88 40.08 o -2 22 -7 79.59 80.41 36.34 o 0 22 -7 801.85 771.69 61.33 o 2 22 -7 1139.05 1175.85 76.88 o 4 22 -7 97.78 99.73 34.99 o -3 23 -7 91.54 77.51 36.58 o -1 23 -7 220.73 250.62 42.68 o 1 23 -7 167.80 184.46 36.84 o 3 23 -7 81.07 55.00 30.34 o -4 24 -7 267.27 330.57 52.19 o -2 24 -7 512.26 528.54 55.26 o 0 24 -7 808.73 737.56 62.92 o 2 24 -7 629.23 574.29 54.80 o 4 24 -7 193.07 183.67 40.74 o -3 25 -7 197.76 260.92 44.99 o -1 25 -7 20.94 22.55 30.44 o 1 25 -7 172.79 235.30 42.35 o 3 25 -7 105.20 112.20 34.69 o -4 26 -7 62.64 78.86 38.99 o -2 26 -7 803.93 796.19 70.84 o 0 26 -7 340.82 323.24 46.94 o 2 26 -7 82.33 80.74 32.91 o 4 26 -7 86.32 93.75 36.91 o -3 27 -7 375.36 427.99 56.75 o -1 27 -7 488.74 537.94 64.17 o 1 27 -7 405.22 391.08 54.20 o 3 27 -7 188.05 163.73 40.50 o -2 28 -7 150.14 52.36 38.46 o 0 28 -7 47.26 64.57 31.89 o 2 28 -7 40.64 13.53 33.44 o -3 29 -7 304.89 371.24 56.94 o -1 29 -7 694.46 728.85 66.05 o 1 29 -7 477.12 523.75 61.20 o 3 29 -7 113.89 121.41 43.11 o -2 30 -7 262.63 295.22 51.10 o 0 30 -7 4.09 30.60 33.11 o 2 30 -7 9.23 10.60 31.06 o -1 31 -7 280.19 319.25 51.46 o 1 31 -7 149.65 228.83 49.19 o -2 32 -7 487.11 561.51 66.81 o 0 32 -7 378.86 514.90 63.55 o 2 32 -7 323.34 364.64 55.59 o -1 33 -7 14.01 -2.57 34.66 o 1 33 -7 32.95 75.50 40.24 o 0 34 -7 245.69 318.09 52.72 o -2 0 -6 2047.00 1967.74 81.83 o 0 0 -6 3637.93 4028.08 154.46 o 2 0 -6 3096.76 3119.13 127.72 o -3 1 -6 186.21 177.40 23.27 o -1 1 -6 94.22 81.98 23.16 o 1 1 -6 1771.64 1808.81 56.40 o -4 2 -6 67.71 61.27 19.91 o -2 2 -6 313.10 287.52 32.32 o 0 2 -6 4736.29 4856.88 132.26 o 2 2 -6 1661.14 1715.43 55.00 o -3 3 -6 850.52 778.33 47.80 o -1 3 -6 301.88 295.52 19.33 o 1 3 -6 3090.58 3094.08 87.32 o 3 3 -6 771.81 808.10 51.53 o -4 4 -6 509.49 506.68 39.48 o -2 4 -6 58.33 44.23 16.74 o 0 4 -6 606.57 634.16 26.58 o 2 4 -6 48.68 30.40 15.45 o -5 5 -6 547.00 545.93 44.99 o -3 5 -6 786.32 747.70 47.37 o -1 5 -6 3222.48 3198.85 135.44 o 1 5 -6 1405.31 1412.09 47.26 o 3 5 -6 650.42 667.54 45.03 o -4 6 -6 81.45 38.62 20.40 o -2 6 -6 699.09 725.71 46.22 o 0 6 -6 262.74 249.66 17.83 o 2 6 -6 125.44 117.98 22.68 o 4 6 -6 13.88 2.21 18.52 o -5 7 -6 80.77 54.53 24.39 o -3 7 -6 322.30 367.21 34.63 o -1 7 -6 2971.60 2977.08 128.45 o 1 7 -6 1250.76 1321.63 44.19 o 3 7 -6 384.40 421.55 37.27 o -4 8 -6 857.88 876.77 57.37 o -2 8 -6 1587.96 1608.95 82.36 o 0 8 -6 1228.76 1240.08 65.23 o 2 8 -6 941.92 929.52 54.50 o 4 8 -6 389.98 319.61 38.16 o -5 9 -6 7.84 -2.57 24.69 o -3 9 -6 125.05 112.67 23.64 o -1 9 -6 93.63 73.94 21.39 o 1 9 -6 2.66 0.61 8.34 o 3 9 -6 1404.48 1316.01 71.50 o 5 9 -6 21.36 9.04 23.04 o -6 10 -6 80.70 92.89 34.43 o -4 10 -6 559.01 492.59 44.30 o -2 10 -6 1004.57 1139.57 61.70 o 0 10 -6 2744.92 2689.69 117.55 o 2 10 -6 1400.48 1479.58 75.86 o 4 10 -6 495.67 481.99 44.14 o 6 10 -6 132.18 161.49 34.76 o -5 11 -6 24.91 -2.94 24.59 o -3 11 -6 717.64 773.48 51.53 o -1 11 -6 553.01 508.56 43.71 o 1 11 -6 353.72 378.07 34.96 o 3 11 -6 330.60 316.61 38.03 o 5 11 -6 78.11 55.36 24.92 o -6 12 -6 44.52 50.77 33.31 o -4 12 -6 152.16 174.46 30.90 o -2 12 -6 117.42 95.50 25.88 o 0 12 -6 430.05 416.27 39.55 o 2 12 -6 933.88 956.49 57.11 o 4 12 -6 626.33 555.34 45.65 o 6 12 -6 45.28 92.07 30.24 o -5 13 -6 245.72 269.70 39.05 o -3 13 -6 1544.91 1588.22 81.37 o -1 13 -6 749.22 776.05 54.01 o 1 13 -6 725.62 778.33 51.76 o 3 13 -6 1163.53 1217.47 71.73 o 5 13 -6 283.03 326.81 41.82 o -6 14 -6 22.97 20.80 30.07 o -4 14 -6 14.21 -19.51 19.51 o -2 14 -6 550.62 464.00 44.40 o 0 14 -6 165.30 195.46 29.87 o 2 14 -6 800.72 783.74 52.59 o 4 14 -6 3.66 21.26 22.55 o 6 14 -6 29.91 47.17 30.34 o -5 15 -6 207.81 267.12 39.88 o -3 15 -6 447.79 366.92 42.09 o -1 15 -6 2627.84 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