# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'asih in P1 2010 refinement to 2theta 51 SK3359/Linden refinement' _shelx_refln_list_code 4 _shelx_F_calc_maximum 76.12 _exptl_crystal_F_000 454.00 _reflns_d_resolution_high 1.1385 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.6620 _cell_length_b 10.4880 _cell_length_c 11.6060 _cell_angle_alpha 98.241 _cell_angle_beta 91.073 _cell_angle_gamma 98.495 _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 0 -3 -9 131.20 115.83 10.17 o 1 -3 -9 91.30 64.22 11.33 o -1 -2 -9 294.16 297.85 31.13 o 0 -2 -9 100.55 85.88 6.49 o 1 -2 -9 32.66 38.48 3.85 o 2 -2 -9 14.13 1.46 0.68 o -2 -1 -9 66.62 64.40 4.46 o -1 -1 -9 100.90 70.63 9.40 o 0 -1 -9 175.74 121.47 13.15 o -2 0 -9 198.24 157.02 12.49 o -1 0 -9 187.15 136.38 22.39 o -2 1 -9 126.23 100.74 14.22 o -1 1 -9 54.70 37.21 5.39 o -3 2 -9 76.29 60.44 5.58 o -2 2 -9 180.07 127.57 16.66 o -2 3 -9 473.89 296.76 54.50 o -1 5 -9 48.63 29.49 2.80 o -1 -4 -8 5.02 2.34 1.16 o 0 -4 -8 126.68 92.91 17.70 o 1 -4 -8 11.41 9.69 0.96 o 2 -4 -8 734.74 838.44 40.05 o -2 -3 -8 417.90 422.46 27.88 o -1 -3 -8 364.43 389.67 23.94 o 0 -3 -8 394.67 394.56 25.69 o 1 -3 -8 350.44 385.98 32.54 o 2 -3 -8 75.34 61.10 7.28 o 3 -3 -8 55.22 50.31 5.23 o -3 -2 -8 250.01 229.08 12.13 o -2 -2 -8 179.48 174.83 11.06 o -1 -2 -8 46.00 47.83 3.64 o 0 -2 -8 98.90 83.74 9.13 o 2 -2 -8 24.56 12.02 3.87 o 3 -2 -8 4.32 3.62 0.77 o -3 -1 -8 421.76 444.40 27.85 o -2 -1 -8 185.14 191.85 11.01 o -1 -1 -8 11.22 14.70 1.75 o 0 -1 -8 293.47 226.65 27.19 o 1 -1 -8 311.62 260.12 40.10 o 4 -1 -8 29.98 12.40 3.96 o -3 0 -8 669.75 724.00 33.50 o -2 0 -8 7.02 5.89 1.62 o -1 0 -8 101.88 62.49 13.36 o -4 1 -8 51.17 59.19 3.80 o -3 1 -8 49.02 45.67 3.37 o -2 1 -8 84.12 92.75 4.57 o -1 1 -8 34.81 32.24 2.57 o -4 2 -8 707.33 640.99 48.70 o -3 2 -8 318.84 314.67 14.61 o -2 2 -8 117.79 136.74 6.83 o -1 2 -8 175.98 190.94 18.30 o -3 3 -8 325.05 330.14 24.94 o -2 3 -8 145.42 181.11 16.63 o -1 3 -8 257.59 248.97 25.53 o -3 4 -8 84.42 81.28 4.98 o -2 4 -8 0.46 1.00 0.57 o -3 5 -8 57.13 39.85 5.78 o -2 5 -8 109.47 111.21 6.71 o -1 5 -8 145.79 138.83 9.76 o -2 6 -8 22.01 15.43 2.00 o -1 6 -8 40.85 24.78 6.21 o 0 6 -8 120.03 100.99 10.67 o 1 6 -8 3.12 1.52 0.59 o -1 -5 -7 276.31 263.72 13.72 o 0 -5 -7 24.59 23.42 1.73 o 1 -5 -7 308.09 295.07 17.11 o 2 -5 -7 26.69 22.05 2.14 o -2 -4 -7 36.01 44.40 2.69 o -1 -4 -7 627.33 595.66 37.64 o 0 -4 -7 152.40 146.96 9.53 o 1 -4 -7 427.92 422.92 36.05 o 2 -4 -7 138.00 138.29 9.28 o 3 -4 -7 310.49 365.32 22.89 o -3 -3 -7 44.40 56.50 3.55 o -2 -3 -7 263.97 311.66 16.29 o -1 -3 -7 47.42 37.41 2.69 o 0 -3 -7 586.11 591.49 32.47 o 1 -3 -7 162.22 201.57 11.81 o 2 -3 -7 103.48 115.71 7.71 o 3 -3 -7 118.35 112.80 9.79 o 4 -3 -7 189.36 191.79 9.58 o -3 -2 -7 108.92 104.47 5.73 o -2 -2 -7 40.97 28.31 1.59 o -1 -2 -7 353.61 376.77 30.79 o 0 -2 -7 79.42 87.15 4.78 o 1 -2 -7 6.33 11.81 0.80 o 2 -2 -7 29.66 27.85 1.62 o 3 -2 -7 51.22 22.21 4.57 o 4 -2 -7 32.96 27.58 3.71 o -4 -1 -7 170.02 168.83 12.15 o -3 -1 -7 107.33 109.57 7.44 o -2 -1 -7 66.20 60.99 3.73 o -1 -1 -7 283.46 303.18 17.25 o 0 -1 -7 73.12 66.67 4.46 o 1 -1 -7 30.73 18.18 4.73 o 3 -1 -7 116.25 120.45 8.26 o 4 -1 -7 119.17 106.77 8.53 o -4 0 -7 0.47 -1.25 0.89 o -3 0 -7 24.44 24.37 1.75 o -2 0 -7 1432.69 1567.33 71.13 o -1 0 -7 245.37 270.61 13.63 o 0 0 -7 313.20 256.98 22.51 o 4 0 -7 590.24 601.48 68.34 o -4 1 -7 133.43 135.37 6.37 o -3 1 -7 332.07 352.62 18.89 o -2 1 -7 140.90 113.64 16.82 o -1 1 -7 248.96 298.10 17.34 o 4 1 -7 66.13 44.42 7.83 o -4 2 -7 85.15 80.83 4.82 o -3 2 -7 382.12 355.24 21.75 o -2 2 -7 553.05 608.65 31.93 o -1 2 -7 115.32 126.95 9.28 o -4 3 -7 253.27 275.41 13.56 o -3 3 -7 11.75 10.95 1.09 o -2 3 -7 0.93 0.66 0.59 o -1 3 -7 2.11 6.46 0.68 o 3 3 -7 282.27 180.86 17.29 o 4 3 -7 41.20 42.99 2.82 o -4 4 -7 85.62 84.47 4.19 o -3 4 -7 256.00 266.97 17.73 o -2 4 -7 28.12 27.28 1.37 o -1 4 -7 368.39 332.78 23.83 o 0 4 -7 0.71 0.64 0.34 o 2 4 -7 12.85 6.94 0.77 o 3 4 -7 645.45 495.35 73.80 o 4 4 -7 61.14 55.27 4.96 o -4 5 -7 92.35 108.55 4.98 o -3 5 -7 585.54 548.92 27.65 o -2 5 -7 94.09 79.69 6.67 o -1 5 -7 45.74 53.95 4.51 o 0 5 -7 84.40 82.15 6.28 o 1 5 -7 11.33 15.41 1.16 o 2 5 -7 321.75 239.51 23.98 o 3 5 -7 348.91 294.69 24.71 o -3 6 -7 347.15 353.65 25.01 o -2 6 -7 123.01 135.35 9.31 o -1 6 -7 3.80 4.03 0.86 o 0 6 -7 191.97 180.07 17.02 o 1 6 -7 186.51 202.75 15.82 o 2 6 -7 567.72 494.78 39.32 o -2 7 -7 710.58 566.53 52.98 o -1 7 -7 13.94 12.24 1.34 o 0 7 -7 2.25 4.26 0.71 o 1 7 -7 126.79 108.68 7.71 o -1 -6 -6 251.78 229.77 17.77 o 0 -6 -6 10.18 11.33 1.07 o 1 -6 -6 170.36 186.21 10.33 o 2 -6 -6 46.34 34.36 3.44 o -2 -5 -6 8.18 6.69 1.12 o -1 -5 -6 589.12 573.70 35.18 o 0 -5 -6 119.16 124.41 5.94 o 1 -5 -6 221.81 221.89 12.52 o 2 -5 -6 127.10 144.27 8.06 o 3 -5 -6 622.37 640.71 30.22 o 4 -5 -6 187.71 183.73 9.26 o -3 -4 -6 257.93 249.70 13.99 o -2 -4 -6 289.00 320.11 18.36 o -1 -4 -6 234.00 252.23 15.27 o 0 -4 -6 242.59 247.77 12.56 o 1 -4 -6 24.16 22.73 1.71 o 2 -4 -6 20.16 24.60 1.57 o 3 -4 -6 215.60 237.27 13.15 o 4 -4 -6 507.10 525.25 33.54 o -4 -3 -6 98.44 86.09 4.98 o -3 -3 -6 41.47 31.74 1.98 o -2 -3 -6 217.03 230.99 13.02 o -1 -3 -6 586.07 633.00 35.45 o 0 -3 -6 633.60 647.43 32.63 o 1 -3 -6 283.85 322.45 21.85 o 2 -3 -6 413.48 439.44 30.99 o 3 -3 -6 231.15 263.06 11.49 o 4 -3 -6 444.98 498.94 37.25 o 5 -3 -6 158.73 174.51 12.67 o -4 -2 -6 199.48 192.90 9.92 o -3 -2 -6 91.08 91.98 4.73 o -2 -2 -6 384.12 372.83 19.16 o -1 -2 -6 96.57 93.21 5.12 o 0 -2 -6 284.76 302.97 18.45 o 1 -2 -6 254.54 245.31 12.79 o 2 -2 -6 94.14 112.53 5.39 o 3 -2 -6 100.23 84.90 9.72 o 4 -2 -6 0.62 -0.23 0.93 o 5 -2 -6 401.86 446.47 26.49 o -4 -1 -6 9.59 8.17 1.52 o -3 -1 -6 178.78 173.67 9.06 o -2 -1 -6 213.83 254.43 16.45 o -1 -1 -6 380.90 412.54 21.57 o 0 -1 -6 2527.34 2706.33 211.36 o 1 -1 -6 319.78 353.33 21.57 o 2 -1 -6 250.71 263.31 25.69 o 3 -1 -6 186.95 139.52 23.71 o 4 -1 -6 220.52 233.98 13.99 o 5 -1 -6 561.05 583.76 38.30 o -5 0 -6 143.15 121.97 8.03 o -4 0 -6 105.83 115.92 7.15 o -3 0 -6 10.60 10.01 0.86 o -2 0 -6 1014.65 1083.52 45.06 o -1 0 -6 497.87 501.24 33.68 o 0 0 -6 363.46 333.03 24.74 o 2 0 -6 485.42 444.65 68.90 o 3 0 -6 53.24 50.27 2.98 o 4 0 -6 274.92 321.33 20.82 o 5 0 -6 48.87 37.48 4.28 o -5 1 -6 779.36 813.48 34.57 o -4 1 -6 683.47 712.85 33.66 o -3 1 -6 33.58 33.52 1.82 o -2 1 -6 305.26 321.86 17.89 o -1 1 -6 830.91 863.42 47.58 o 3 1 -6 357.91 379.00 25.83 o 4 1 -6 35.38 37.48 2.62 o 5 1 -6 172.21 202.53 16.29 o -5 2 -6 1047.18 1104.32 57.75 o -4 2 -6 376.10 433.20 20.43 o -3 2 -6 222.92 245.40 11.65 o -2 2 -6 148.27 153.85 7.03 o -1 2 -6 291.46 297.71 22.32 o 3 2 -6 87.50 88.77 13.99 o 4 2 -6 201.74 209.24 15.61 o 5 2 -6 368.22 396.20 23.23 o -5 3 -6 187.57 176.08 8.28 o -4 3 -6 14.48 12.63 0.82 o -3 3 -6 195.76 198.41 10.51 o -2 3 -6 264.11 285.88 15.95 o -1 3 -6 52.08 46.49 2.53 o 0 3 -6 609.70 604.58 36.20 o 2 3 -6 162.96 149.71 17.07 o 3 3 -6 351.29 354.92 31.15 o 4 3 -6 146.99 162.29 13.18 o -5 4 -6 72.25 50.40 7.44 o -4 4 -6 97.47 103.65 5.10 o -3 4 -6 512.37 535.85 34.27 o -2 4 -6 763.81 813.45 42.62 o -1 4 -6 613.65 687.43 31.86 o 0 4 -6 612.70 584.48 39.14 o 1 4 -6 310.85 298.03 26.40 o 2 4 -6 438.25 489.11 48.81 o 3 4 -6 47.95 60.62 4.26 o 4 4 -6 363.97 381.55 21.46 o -4 5 -6 52.00 48.61 3.73 o -3 5 -6 147.18 168.14 7.33 o -2 5 -6 1258.68 1315.51 68.22 o -1 5 -6 20.50 21.28 1.18 o 0 5 -6 555.26 527.66 31.33 o 1 5 -6 317.02 308.41 19.00 o 2 5 -6 639.62 669.45 42.58 o 3 5 -6 7.13 6.26 0.84 o 4 5 -6 136.12 120.70 11.45 o -4 6 -6 275.81 290.64 14.84 o -3 6 -6 5.13 2.25 0.66 o -2 6 -6 384.09 405.03 18.89 o 0 6 -6 45.23 60.83 3.55 o 1 6 -6 157.49 165.94 9.19 o 2 6 -6 415.03 410.06 31.31 o -3 7 -6 236.27 221.98 13.13 o -2 7 -6 460.62 450.72 24.76 o -1 7 -6 123.50 129.87 7.53 o 0 7 -6 756.89 802.07 43.17 o 1 7 -6 10.79 16.77 1.27 o 2 7 -6 615.68 540.02 36.52 o -1 8 -6 30.73 24.55 2.00 o 0 -7 -5 386.46 385.73 21.64 o 1 -7 -5 701.15 698.01 44.15 o 2 -7 -5 227.69 225.56 10.06 o -2 -6 -5 493.70 504.25 25.40 o -1 -6 -5 849.76 929.42 52.45 o 0 -6 -5 116.15 112.50 5.92 o 1 -6 -5 655.00 684.47 41.62 o 2 -6 -5 34.41 38.28 1.96 o 3 -6 -5 284.06 302.54 12.38 o -3 -5 -5 540.45 516.03 34.25 o -2 -5 -5 4.53 5.21 0.89 o -1 -5 -5 15.86 14.54 1.25 o 0 -5 -5 77.52 80.35 4.57 o 1 -5 -5 117.67 104.63 5.51 o 2 -5 -5 692.51 760.00 35.34 o 3 -5 -5 42.94 43.92 2.34 o 4 -5 -5 128.77 135.44 8.01 o -4 -4 -5 43.28 36.89 2.30 o -3 -4 -5 60.06 49.79 2.57 o -2 -4 -5 624.23 619.57 35.75 o -1 -4 -5 20.16 15.43 1.02 o 0 -4 -5 343.60 363.21 17.64 o 1 -4 -5 630.64 737.58 33.29 o 2 -4 -5 43.73 40.39 2.07 o 3 -4 -5 471.74 516.65 23.32 o 4 -4 -5 307.57 330.28 14.88 o 5 -4 -5 174.79 182.57 9.40 o -4 -3 -5 272.55 295.44 14.65 o -3 -3 -5 71.05 78.76 4.44 o -2 -3 -5 51.59 51.68 2.78 o -1 -3 -5 119.12 125.68 6.30 o 0 -3 -5 2226.19 2260.18 146.59 o 1 -3 -5 314.80 344.02 14.61 o 2 -3 -5 68.84 74.53 3.64 o 3 -3 -5 1326.72 1453.03 81.92 o 4 -3 -5 182.94 186.14 20.96 o 5 -3 -5 66.49 67.77 4.51 o -5 -2 -5 97.75 77.89 4.76 o -4 -2 -5 39.65 35.39 2.09 o -3 -2 -5 849.11 984.53 42.76 o -2 -2 -5 64.95 80.99 3.80 o -1 -2 -5 66.99 75.05 3.91 o 0 -2 -5 1249.94 1300.27 76.39 o 1 -2 -5 1035.47 978.52 45.81 o 2 -2 -5 193.16 209.74 12.17 o 3 -2 -5 124.37 125.27 5.71 o 4 -2 -5 47.91 48.42 2.23 o 5 -2 -5 240.90 251.32 16.32 o -5 -1 -5 27.77 18.45 1.62 o -4 -1 -5 446.68 446.33 24.51 o -3 -1 -5 501.63 527.30 21.85 o -2 -1 -5 380.56 381.89 17.16 o -1 -1 -5 845.19 854.55 47.29 o 1 -1 -5 592.44 671.11 39.07 o 2 -1 -5 9.77 11.90 0.91 o 3 -1 -5 329.71 334.90 17.09 o 4 -1 -5 250.84 285.88 11.70 o 5 -1 -5 33.72 30.45 1.59 o -5 0 -5 159.12 163.09 10.15 o -4 0 -5 53.58 65.81 3.09 o -3 0 -5 291.53 298.47 14.68 o -2 0 -5 451.15 457.37 22.92 o -1 0 -5 543.23 492.14 26.51 o 0 0 -5 710.39 738.24 44.74 o 1 0 -5 151.38 145.77 10.13 o 2 0 -5 558.66 595.36 35.66 o 3 0 -5 724.20 783.48 30.95 o 4 0 -5 243.85 230.02 12.83 o 5 0 -5 168.85 149.51 12.02 o -5 1 -5 7.03 4.62 1.18 o -4 1 -5 200.65 221.69 10.88 o -3 1 -5 240.84 228.95 11.38 o -2 1 -5 108.87 137.40 6.53 o -1 1 -5 1089.19 1072.91 59.87 o 2 1 -5 445.34 452.80 31.04 o 3 1 -5 1174.11 1178.57 91.05 o 4 1 -5 49.88 54.41 2.82 o 5 1 -5 245.35 274.71 16.16 o -5 2 -5 75.55 67.31 3.55 o -4 2 -5 297.55 310.09 15.16 o -3 2 -5 564.00 592.95 25.87 o -2 2 -5 945.62 947.67 46.22 o -1 2 -5 306.83 314.33 18.09 o 3 2 -5 383.90 472.66 30.97 o 4 2 -5 181.57 193.54 9.85 o 5 2 -5 68.92 70.36 3.82 o -5 3 -5 664.89 716.42 33.20 o -4 3 -5 24.49 22.57 1.98 o -3 3 -5 650.09 686.29 29.49 o -2 3 -5 2076.82 2143.33 117.44 o -1 3 -5 380.61 377.72 15.97 o 0 3 -5 31.44 26.81 2.43 o 1 3 -5 639.29 662.33 51.72 o 2 3 -5 821.35 849.79 61.24 o 3 3 -5 720.01 767.26 59.17 o 4 3 -5 50.90 46.65 3.64 o 5 3 -5 362.32 381.43 24.89 o -5 4 -5 51.13 47.15 2.75 o -4 4 -5 36.72 44.10 2.30 o -3 4 -5 1821.49 1959.50 83.81 o -2 4 -5 392.39 393.08 18.00 o -1 4 -5 1610.93 1687.98 86.34 o 0 4 -5 224.75 229.22 10.65 o 1 4 -5 1355.88 1572.95 72.91 o 2 4 -5 27.96 26.92 2.25 o 3 4 -5 102.67 99.56 5.87 o 4 4 -5 424.35 446.56 29.70 o -5 5 -5 181.37 156.63 8.21 o -4 5 -5 276.54 271.02 14.97 o -3 5 -5 19.90 16.91 0.93 o -2 5 -5 662.29 679.15 39.60 o -1 5 -5 577.74 622.28 31.20 o 0 5 -5 733.98 725.46 34.59 o 1 5 -5 208.20 205.89 9.72 o 2 5 -5 114.67 112.19 5.58 o 3 5 -5 269.48 281.28 21.25 o 4 5 -5 112.88 127.52 5.92 o -4 6 -5 120.04 115.96 6.49 o -3 6 -5 15.72 14.34 1.16 o -2 6 -5 792.91 793.63 35.68 o -1 6 -5 261.75 247.79 15.02 o 0 6 -5 54.82 61.03 3.73 o 1 6 -5 59.89 65.31 3.25 o 2 6 -5 45.48 46.17 3.44 o 3 6 -5 19.30 17.18 1.68 o -4 7 -5 0.08 0.57 1.12 o -3 7 -5 103.44 96.94 5.44 o -2 7 -5 8.40 9.58 0.96 o -1 7 -5 364.06 338.36 17.41 o 0 7 -5 122.00 126.23 6.03 o 1 7 -5 12.02 6.39 0.77 o 2 7 -5 55.72 53.86 3.73 o -2 8 -5 64.76 49.22 2.66 o -1 8 -5 31.05 22.96 1.52 o 0 8 -5 52.51 54.89 3.21 o 1 8 -5 484.93 496.78 27.58 o -1 -7 -4 244.75 264.06 17.80 o 0 -7 -4 13.04 14.56 1.21 o 1 -7 -4 261.00 238.32 13.47 o 2 -7 -4 197.74 205.71 9.44 o 3 -7 -4 121.96 99.03 5.30 o -3 -6 -4 24.06 13.11 1.62 o -2 -6 -4 818.58 924.05 45.06 o -1 -6 -4 764.49 793.34 44.92 o 0 -6 -4 633.23 647.13 30.49 o 1 -6 -4 339.19 356.42 18.30 o 2 -6 -4 356.06 363.43 14.97 o 3 -6 -4 199.33 188.90 8.62 o 4 -6 -4 333.15 361.25 16.59 o -3 -5 -4 0.41 -0.14 0.71 o -2 -5 -4 258.28 281.33 20.69 o -1 -5 -4 295.59 294.94 15.72 o 0 -5 -4 148.11 172.60 8.72 o 1 -5 -4 355.31 347.94 39.39 o 2 -5 -4 157.25 165.43 7.55 o 3 -5 -4 313.83 369.19 16.98 o 4 -5 -4 175.63 170.55 8.67 o 5 -5 -4 215.72 238.37 10.79 o -4 -4 -4 50.58 47.97 2.98 o -3 -4 -4 183.82 179.02 8.72 o -2 -4 -4 356.09 388.56 17.41 o -1 -4 -4 1113.99 1170.74 58.19 o 0 -4 -4 287.65 291.82 36.09 o 1 -4 -4 263.38 253.55 13.40 o 2 -4 -4 167.71 185.92 7.49 o 3 -4 -4 456.25 504.16 25.92 o 4 -4 -4 150.24 145.14 6.92 o 5 -4 -4 35.57 40.94 2.57 o -5 -3 -4 274.82 246.29 14.45 o -4 -3 -4 210.49 206.03 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