# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' taher20 in Cc (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 236.39 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.5529 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 17.8611 _cell_length_b 11.9929 _cell_length_c 9.4946 _cell_angle_alpha 90.000 _cell_angle_beta 95.540 _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 3 3 -17 7.24 6.48 45.51 o -2 0 -16 260.99 250.59 81.51 o 0 0 -16 423.78 671.78 110.85 o 2 0 -16 257.48 310.28 80.17 o 4 0 -16 266.76 287.70 77.83 o 6 0 -16 78.00 54.14 63.07 o 8 0 -16 698.11 741.73 118.50 o -3 1 -16 9.61 10.79 72.52 o -1 1 -16 42.73 37.00 47.80 o 1 1 -16 92.23 113.03 47.31 o 3 1 -16 9.56 -6.47 39.80 o 5 1 -16 102.66 118.83 44.90 o 7 1 -16 8.50 -23.95 43.55 o -8 2 -16 179.77 87.87 49.42 o -6 2 -16 185.45 216.34 57.06 o -4 2 -16 164.53 166.40 52.80 o -2 2 -16 298.36 342.30 48.32 o 0 2 -16 82.84 113.88 43.37 o 2 2 -16 444.92 480.02 50.89 o 4 2 -16 232.55 292.74 42.44 o 6 2 -16 249.15 250.48 39.26 o 8 2 -16 302.74 329.46 42.81 o -7 3 -16 52.67 65.70 47.96 o -5 3 -16 230.24 279.65 61.67 o -3 3 -16 88.37 86.23 45.74 o -1 3 -16 77.61 40.17 33.69 o 1 3 -16 31.89 34.30 32.77 o 3 3 -16 47.69 35.62 31.56 o 5 3 -16 77.63 58.93 31.56 o 7 3 -16 105.84 116.11 35.70 o 9 3 -16 341.04 477.14 75.21 o 11 3 -16 54.35 -18.44 42.42 o -6 4 -16 3.17 -5.95 46.33 o -4 4 -16 79.54 147.79 53.56 o -2 4 -16 223.94 256.42 65.64 o 0 4 -16 646.80 660.01 80.67 o 2 4 -16 542.13 624.30 119.36 o 4 4 -16 801.92 845.07 81.40 o 6 4 -16 252.82 265.47 50.75 o 8 4 -16 117.42 46.85 46.38 o 10 4 -16 24.39 -17.56 44.34 o 12 4 -16 93.30 4.14 45.28 o -5 5 -16 106.35 86.00 52.04 o -3 5 -16 246.90 227.84 62.14 o -1 5 -16 205.67 191.25 58.93 o 1 5 -16 331.26 392.89 72.76 o 3 5 -16 492.87 521.60 82.03 o 5 5 -16 264.09 352.81 67.27 o 7 5 -16 234.16 139.74 52.80 o 9 5 -16 245.42 298.20 60.04 o 11 5 -16 74.29 49.13 44.81 o -4 6 -16 163.25 135.88 56.48 o -2 6 -16 6.56 23.98 49.48 o 0 6 -16 193.25 167.04 56.30 o 2 6 -16 60.83 50.41 47.84 o 4 6 -16 82.68 51.69 47.38 o 6 6 -16 24.55 7.53 44.34 o 8 6 -16 146.30 88.80 48.13 o 10 6 -16 80.09 35.88 44.98 o -1 7 -16 199.90 92.07 51.99 o 1 7 -16 565.27 587.82 90.96 o 3 7 -16 545.33 521.48 87.81 o 5 7 -16 356.97 284.20 60.09 o 7 7 -16 329.29 318.74 62.90 o -9 1 -15 302.87 251.07 59.53 o -7 1 -15 78.59 -22.73 44.10 o -5 1 -15 274.53 352.38 42.81 o -3 1 -15 155.81 135.31 31.80 o -1 1 -15 472.92 538.32 49.91 o 1 1 -15 1073.50 1229.57 83.11 o 3 1 -15 1648.28 1740.78 105.45 o 5 1 -15 483.63 545.43 50.01 o 7 1 -15 183.00 140.95 31.35 o 9 1 -15 284.90 314.87 100.29 o 11 1 -15 117.69 100.26 40.30 o 13 1 -15 348.42 322.63 52.25 o 15 1 -15 611.39 529.81 89.15 o 17 1 -15 337.77 316.71 101.72 o -12 2 -15 95.88 90.26 52.22 o -10 2 -15 5.31 -58.87 43.06 o -8 2 -15 19.83 -57.74 34.37 o -6 2 -15 104.99 52.59 37.41 o -4 2 -15 161.67 145.22 32.41 o -2 2 -15 38.65 71.69 29.68 o 0 2 -15 173.62 221.53 35.39 o 2 2 -15 945.74 1067.37 73.21 o 4 2 -15 336.62 387.16 41.65 o 6 2 -15 79.30 70.11 28.15 o 8 2 -15 8.03 -9.36 25.52 o 10 2 -15 50.27 -5.12 28.07 o 12 2 -15 43.25 32.04 28.53 o 14 2 -15 19.95 42.46 57.18 o 16 2 -15 90.70 24.97 71.30 o 18 2 -15 10.39 -18.66 50.70 o -11 3 -15 252.49 89.09 53.04 o -9 3 -15 291.15 163.23 125.12 o -7 3 -15 367.48 394.76 46.55 o -5 3 -15 262.85 237.20 36.21 o -3 3 -15 241.31 312.77 74.59 o -1 3 -15 175.34 187.95 41.03 o 1 3 -15 121.39 109.50 30.52 o 3 3 -15 140.19 192.35 63.49 o 5 3 -15 97.30 36.65 26.60 o 7 3 -15 335.01 357.15 40.11 o 9 3 -15 466.21 446.37 43.11 o 11 3 -15 270.31 243.98 35.94 o 13 3 -15 263.52 225.15 37.74 o -10 4 -15 274.00 246.45 61.73 o -8 4 -15 43.45 -5.17 53.04 o -6 4 -15 137.68 151.57 54.20 o -4 4 -15 84.81 78.91 35.07 o -2 4 -15 211.87 205.41 38.54 o 0 4 -15 46.86 7.03 30.46 o 2 4 -15 620.10 724.44 81.10 o 4 4 -15 206.43 198.78 34.35 o 6 4 -15 100.31 127.81 30.05 o 8 4 -15 177.68 169.99 32.54 o 10 4 -15 283.69 244.37 46.48 o 12 4 -15 76.38 36.83 44.90 o 14 4 -15 270.35 216.52 55.84 o 16 4 -15 158.96 130.34 47.20 o -11 5 -15 137.62 109.16 54.55 o -9 5 -15 99.73 74.62 52.39 o -7 5 -15 386.27 474.63 76.96 o -5 5 -15 207.59 294.41 62.78 o -3 5 -15 268.63 313.43 63.95 o -1 5 -15 103.97 152.16 50.64 o 1 5 -15 13.32 26.96 41.66 o 3 5 -15 78.79 65.00 42.94 o 5 5 -15 249.68 267.51 57.35 o 7 5 -15 214.85 223.98 54.44 o 9 5 -15 265.27 231.98 56.36 o 11 5 -15 272.85 214.64 47.02 o 13 5 -15 215.83 198.63 47.46 o 15 5 -15 105.30 199.07 55.66 o -10 6 -15 221.64 233.09 61.26 o -8 6 -15 258.64 305.03 65.81 o -6 6 -15 346.58 402.40 74.74 o -4 6 -15 376.37 267.57 63.60 o -2 6 -15 113.67 68.79 48.54 o 0 6 -15 294.16 380.29 66.69 o 2 6 -15 26.46 56.30 44.58 o 4 6 -15 198.37 230.87 56.07 o 6 6 -15 103.88 54.32 41.48 o 8 6 -15 667.39 525.04 81.22 o 10 6 -15 374.08 299.25 63.42 o 12 6 -15 195.54 99.07 47.96 o 14 6 -15 344.06 271.24 63.71 o -9 7 -15 15.32 -4.08 50.88 o -7 7 -15 33.34 50.23 52.10 o -5 7 -15 24.08 67.68 51.05 o -3 7 -15 23.63 18.26 45.68 o -1 7 -15 309.85 306.31 63.83 o 1 7 -15 225.68 217.16 56.83 o 3 7 -15 229.28 262.08 61.32 o 5 7 -15 276.39 215.41 58.99 o 7 7 -15 8.85 26.14 41.37 o 9 7 -15 5.94 10.74 44.93 o 11 7 -15 76.41 11.90 43.29 o 13 7 -15 105.12 69.72 48.19 o -6 8 -15 148.39 126.78 58.69 o -4 8 -15 233.24 172.58 58.69 o -2 8 -15 147.88 64.33 74.13 o 0 8 -15 249.45 252.98 45.89 o 2 8 -15 420.94 339.45 67.91 o 4 8 -15 396.25 499.90 75.67 o 6 8 -15 241.45 213.19 59.69 o 8 8 -15 402.72 338.17 64.30 o 10 8 -15 108.38 93.18 48.89 o 12 8 -15 330.69 192.36 57.24 o -5 9 -15 43.83 35.56 38.28 o -3 9 -15 53.65 -3.10 36.87 o -1 9 -15 149.56 175.39 53.47 o 1 9 -15 93.59 2.16 45.39 o 3 9 -15 52.44 35.65 50.18 o 5 9 -15 74.01 37.11 50.41 o 7 9 -15 79.96 53.21 47.03 o 9 9 -15 45.95 24.68 47.38 o -2 10 -15 363.46 323.06 53.63 o 0 10 -15 423.09 409.60 56.45 o 2 10 -15 512.97 640.04 92.94 o 4 10 -15 530.56 615.36 91.31 o 6 10 -15 264.88 279.70 64.88 o -12 0 -14 604.65 578.54 114.06 o -10 0 -14 929.09 814.67 126.37 o -8 0 -14 600.34 546.50 59.83 o -6 0 -14 174.91 172.40 37.81 o -4 0 -14 483.76 632.33 84.16 o -2 0 -14 269.73 333.66 45.20 o 0 0 -14 1212.91 1209.92 95.18 o 2 0 -14 1103.68 1156.98 90.35 o 4 0 -14 1613.29 1504.65 108.67 o 6 0 -14 474.59 567.45 74.59 o 8 0 -14 505.96 490.86 55.78 o 10 0 -14 213.93 82.21 56.71 o 12 0 -14 665.75 720.83 80.46 o 14 0 -14 761.96 785.99 95.89 o 16 0 -14 790.39 707.20 83.67 o 18 0 -14 464.30 451.97 81.80 o 20 0 -14 312.35 227.49 97.79 o -13 1 -14 12.82 -22.92 38.61 o -11 1 -14 50.39 48.12 34.43 o -9 1 -14 14.76 42.33 58.01 o -7 1 -14 23.33 -15.42 27.39 o -5 1 -14 17.13 15.24 26.18 o -3 1 -14 7.38 13.02 27.01 o -1 1 -14 35.49 69.79 28.18 o 1 1 -14 50.21 74.86 25.33 o 3 1 -14 8.32 31.75 24.13 o 5 1 -14 34.92 -7.11 23.01 o 7 1 -14 12.85 0.96 22.78 o 9 1 -14 7.61 -18.18 23.28 o 11 1 -14 17.97 -1.82 23.02 o 13 1 -14 6.43 -6.30 26.62 o 15 1 -14 50.50 65.04 29.45 o 17 1 -14 28.59 14.12 31.74 o 19 1 -14 34.77 -36.62 48.98 o 21 1 -14 18.77 -37.93 113.95 o -14 2 -14 81.97 40.55 48.54 o -12 2 -14 220.95 202.91 60.91 o -10 2 -14 611.83 626.61 57.92 o -8 2 -14 141.27 127.14 59.12 o -6 2 -14 394.81 442.55 45.33 o -4 2 -14 243.71 228.89 35.34 o -2 2 -14 144.29 157.17 38.78 o 0 2 -14 794.56 915.73 65.70 o 2 2 -14 725.12 804.36 59.56 o 4 2 -14 792.05 937.53 65.78 o 6 2 -14 198.00 168.19 54.19 o 8 2 -14 141.26 156.89 28.63 o 10 2 -14 416.52 511.25 61.68 o 12 2 -14 200.32 141.26 44.78 o 14 2 -14 821.64 830.34 50.27 o 16 2 -14 600.70 596.87 52.77 o 18 2 -14 162.11 128.68 39.98 o 20 2 -14 96.32 71.55 55.22 o -15 3 -14 72.78 25.38 48.95 o -13 3 -14 16.74 42.59 48.25 o -11 3 -14 279.82 319.32 62.10 o -9 3 -14 39.84 15.40 29.19 o -7 3 -14 10.20 -5.26 28.11 o -5 3 -14 48.67 41.53 27.65 o -3 3 -14 4.12 -17.71 24.77 o -1 3 -14 48.32 65.61 26.17 o 1 3 -14 364.96 468.75 44.28 o 3 3 -14 269.48 304.48 36.08 o 5 3 -14 211.24 223.82 31.80 o 7 3 -14 22.68 -15.06 22.19 o 9 3 -14 32.80 16.61 24.33 o 11 3 -14 28.40 35.08 26.37 o 13 3 -14 9.98 29.38 23.78 o 15 3 -14 252.37 258.51 30.24 o 17 3 -14 4.25 -11.13 28.08 o 19 3 -14 80.91 164.98 84.92 o -14 4 -14 22.83 95.16 55.49 o -12 4 -14 77.43 32.81 49.18 o -10 4 -14 145.29 53.60 36.30 o -8 4 -14 44.65 30.23 32.06 o -6 4 -14 255.68 253.56 49.62 o -4 4 -14 42.09 18.27 29.27 o -2 4 -14 53.31 62.77 30.93 o 0 4 -14 233.29 233.84 37.40 o 2 4 -14 637.13 765.41 99.39 o 4 4 -14 328.20 402.71 45.41 o 6 4 -14 279.44 255.96 38.15 o 8 4 -14 67.48 53.87 25.69 o 10 4 -14 368.31 436.04 42.53 o 12 4 -14 13.57 14.52 24.37 o 14 4 -14 239.12 196.52 43.77 o 16 4 -14 146.78 131.34 36.24 o 18 4 -14 25.22 16.92 31.87 o 20 4 -14 37.78 -9.63 51.82 o -13 5 -14 110.37 144.34 56.19 o -11 5 -14 384.06 248.31 61.79 o -9 5 -14 174.58 80.41 34.40 o -7 5 -14 337.34 317.49 51.49 o -5 5 -14 506.05 465.02 52.37 o -3 5 -14 243.33 201.31 37.75 o -1 5 -14 510.11 479.88 53.21 o 1 5 -14 893.86 901.26 72.95 o 3 5 -14 745.16 755.11 65.74 o 5 5 -14 282.18 198.90 52.92 o 7 5 -14 82.29 81.80 40.08 o 9 5 -14 306.24 192.36 50.70 o 11 5 -14 345.96 253.74 56.83 o 13 5 -14 297.40 215.79 44.34 o 15 5 -14 970.91 710.05 75.72 o 17 5 -14 533.54 387.65 86.70 o 19 5 -14 62.87 29.51 37.24 o -12 6 -14 82.34 28.36 52.28 o -10 6 -14 80.10 100.41 53.39 o -8 6 -14 650.66 645.58 91.48 o -6 6 -14 257.65 293.24 62.84 o -4 6 -14 170.64 173.17 53.50 o -2 6 -14 325.68 444.41 66.45 o 0 6 -14 99.38 165.23 46.09 o 2 6 -14 56.91 62.49 39.67 o 4 6 -14 94.07 144.58 45.04 o 6 6 -14 190.12 191.25 50.35 o 8 6 -14 104.36 109.92 46.50 o 10 6 -14 165.50 163.60 49.88 o 12 6 -14 544.28 424.40 68.44 o 14 6 -14 160.06 126.96 48.66 o 16 6 -14 137.79 182.15 52.74 o 18 6 -14 185.71 115.64 49.13 o -11 7 -14 242.44 294.47 67.68 o -9 7 -14 324.98 414.01 74.80 o -7 7 -14 185.32 131.10 55.89 o -5 7 -14 491.12 368.97 52.68 o -3 7 -14 41.86 48.19 55.98 o -1 7 -14 377.85 475.76 74.16 o 1 7 -14 231.79 181.98 53.74 o 3 7 -14 454.99 574.29 75.26 o 5 7 -14 601.71 715.48 93.35 o 7 7 -14 205.96 248.66 54.20 o 9 7 -14 621.64 436.01 75.61 o 11 7 -14 327.14 267.51 64.65 o 13 7 -14 251.80 167.68 53.79 o 15 7 -14 287.79 124.10 51.23 o 17 7 -14 125.05 37.63 44.28 o -10 8 -14 33.27 58.64 53.85 o -8 8 -14 93.20 80.26 35.82 o -6 8 -14 40.08 81.75 39.61 o -4 8 -14 92.92 111.61 78.50 o -2 8 -14 252.93 311.94 49.43 o 0 8 -14 11.50 33.43 44.63 o 2 8 -14 241.91 222.41 59.86 o 4 8 -14 90.11 110.56 48.19 o 6 8 -14 173.95 249.71 57.70 o 8 8 -14 125.58 78.88 47.38 o 10 8 -14 19.08 33.20 44.17 o 12 8 -14 174.04 210.33 56.30 o 14 8 -14 13.94 -51.63 40.90 o 16 8 -14 15.03 17.68 43.93 o -9 9 -14 367.72 385.41 62.60 o -7 9 -14 251.71 323.26 42.67 o -5 9 -14 135.07 208.20 43.65 o -3 9 -14 132.11 118.26 115.64 o -1 9 -14 283.79 270.43 59.86 o 1 9 -14 36.37 41.19 47.26 o 3 9 -14 80.17 126.61 50.06 o 5 9 -14 439.24 377.66 70.31 o 7 9 -14 145.09 29.41 46.38 o 9 9 -14 173.06 122.12 55.89 o 11 9 -14 183.90 204.56 61.61 o 13 9 -14 265.98 177.78 61.20 o 15 9 -14 48.29 -9.16 46.15 o -8 10 -14 64.54 95.64 35.87 o -6 10 -14 101.12 120.03 43.20 o -4 10 -14 71.43 61.28 47.40 o -2 10 -14 45.11 27.29 37.20 o 0 10 -14 32.31 -4.32 48.19 o 2 10 -14 36.59 6.24 47.20 o 4 10 -14 36.06 40.78 49.77 o 6 10 -14 27.70 12.43 48.13 o 8 10 -14 28.17 57.24 51.52 o 10 10 -14 199.12 83.72 54.55 o 12 10 -14 45.54 -3.38 49.01 o -5 11 -14 34.34 34.46 39.84 o -3 11 -14 388.43 412.37 55.64 o -1 11 -14 215.71 204.30 100.76 o 1 11 -14 487.54 561.80 85.53 o 3 11 -14 395.43 398.26 75.38 o 5 11 -14 210.58 203.39 62.49 o 7 11 -14 157.37 168.85 62.49 o 9 11 -14 55.34 -44.58 50.88 o 11 11 -14 165.85 129.00 59.69 o -2 12 -14 108.52 84.93 49.04 o 0 12 -14 72.03 60.74 56.24 o 2 12 -14 203.03 237.11 68.20 o 4 12 -14 188.32 134.66 62.20 o 6 12 -14 192.37 203.56 64.88 o 8 12 -14 109.83 37.92 57.64 o -15 1 -13 392.77 300.04 45.42 o -13 1 -13 166.86 115.57 35.36 o -11 1 -13 794.32 861.94 67.88 o -9 1 -13 561.66 519.44 40.08 o -7 1 -13 328.68 382.73 32.97 o -5 1 -13 263.78 257.56 27.50 o -3 1 -13 797.79 869.44 52.90 o -1 1 -13 1037.90 985.38 62.71 o 1 1 -13 1007.60 978.64 55.22 o 3 1 -13 1074.51 1036.72 56.19 o 5 1 -13 974.51 960.57 54.05 o 7 1 -13 610.19 767.88 57.07 o 9 1 -13 133.54 104.93 23.72 o 11 1 -13 598.19 659.82 64.80 o 13 1 -13 964.35 913.70 55.23 o 15 1 -13 1372.41 1440.61 80.10 o 17 1 -13 484.59 448.46 46.46 o 19 1 -13 519.77 443.59 46.35 o 21 1 -13 96.21 87.51 38.79 o 23 1 -13 110.12 114.03 78.74 o -18 2 -13 19.18 52.86 49.36 o -16 2 -13 38.55 -30.93 40.69 o -14 2 -13 45.07 -37.65 33.07 o -12 2 -13 287.06 257.26 41.21 o -10 2 -13 112.06 131.64 34.03 o -8 2 -13 325.69 345.50 40.12 o -6 2 -13 19.24 61.14 25.65 o -4 2 -13 11.58 -41.12 22.24 o -2 2 -13 296.83 279.22 34.73 o 0 2 -13 48.89 34.97 22.06 o 2 2 -13 334.24 380.85 60.31 o 4 2 -13 115.20 125.09 25.18 o 6 2 -13 329.80 412.44 39.16 o 8 2 -13 59.70 42.31 22.72 o 10 2 -13 64.03 40.80 20.97 o 12 2 -13 783.34 818.67 49.81 o 14 2 -13 543.75 526.51 52.91 o 16 2 -13 323.36 335.76 41.94 o 18 2 -13 122.23 104.48 31.24 o 20 2 -13 5.41 -14.34 30.32 o 22 2 -13 56.23 137.71 56.34 o -17 3 -13 57.78 77.07 51.28 o -15 3 -13 62.08 -6.46 35.68 o -13 3 -13 440.54 426.77 50.42 o -11 3 -13 566.73 574.66 52.85 o -9 3 -13 375.71 423.71 43.13 o -7 3 -13 712.89 804.66 115.63 o -5 3 -13 505.69 401.81 41.02 o -3 3 -13 221.66 229.96 31.87 o -1 3 -13 108.74 101.47 25.08 o 1 3 -13 434.59 459.22 40.27 o 3 3 -13 350.17 327.59 34.50 o 5 3 -13 311.88 340.42 35.89 o 7 3 -13 477.70 473.36 48.17 o 9 3 -13 1004.14 978.34 65.47 o 11 3 -13 603.85 677.37 48.38 o 13 3 -13 373.95 273.91 29.14 o 15 3 -13 444.17 412.63 35.73 o 17 3 -13 378.39 401.52 34.16 o 19 3 -13 111.72 108.20 31.51 o 21 3 -13 164.67 267.56 65.13 o -16 4 -13 59.64 98.89 59.16 o -14 4 -13 184.27 132.82 44.05 o -12 4 -13 155.98 107.51 38.58 o -10 4 -13 232.85 264.65 42.52 o -8 4 -13 184.94 216.38 45.98 o -6 4 -13 194.70 129.97 59.45 o -4 4 -13 99.89 110.82 30.35 o -2 4 -13 254.55 193.44 34.51 o 0 4 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