# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' A2y in Pc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 354.61 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7621 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 15.1215 _cell_length_b 13.2206 _cell_length_c 11.9113 _cell_angle_alpha 90.000 _cell_angle_beta 107.527 _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 1 -15 473.93 507.09 83.18 o 5 1 -15 30.85 49.03 81.87 o 6 1 -15 300.60 260.59 86.74 o 7 1 -15 66.19 47.90 73.83 o 5 2 -15 606.64 591.01 98.15 o 6 2 -15 81.41 82.74 73.39 o 7 2 -15 464.47 481.56 89.54 o 5 3 -15 31.49 18.03 493.57 o 6 3 -15 397.90 419.09 89.65 o 7 3 -15 136.77 117.57 76.25 o 7 4 -15 24.55 19.49 75.08 o -2 0 -14 905.88 772.37 114.59 o -1 0 -14 1501.25 1644.70 107.38 o 0 0 -14 405.60 454.76 107.24 o 1 0 -14 147.63 162.60 101.31 o 2 0 -14 767.63 753.13 116.42 o 3 0 -14 784.29 723.21 111.64 o 4 0 -14 539.14 448.14 113.17 o 5 0 -14 107.53 78.51 99.97 o 6 0 -14 809.40 808.09 110.58 o 7 0 -14 932.84 945.88 107.54 o 8 0 -14 839.21 853.43 97.76 o -2 1 -14 776.76 758.17 58.93 o -1 1 -14 121.13 109.82 64.49 o 0 1 -14 388.96 388.56 72.13 o 1 1 -14 641.54 668.82 77.78 o 2 1 -14 661.95 607.99 77.46 o 3 1 -14 571.15 605.04 75.87 o 4 1 -14 706.92 737.61 78.87 o 5 1 -14 389.18 406.47 52.39 o 6 1 -14 257.15 262.18 52.56 o 7 1 -14 465.29 460.72 55.42 o 8 1 -14 281.36 266.37 105.51 o -2 2 -14 216.18 125.68 72.37 o -1 2 -14 113.86 58.84 92.19 o 0 2 -14 38.21 9.44 24.81 o 1 2 -14 26.13 -8.15 25.53 o 2 2 -14 327.18 278.68 54.90 o 3 2 -14 23.43 53.54 51.91 o 4 2 -14 429.64 343.63 55.62 o 5 2 -14 16.47 -2.53 16.48 o 6 2 -14 331.57 283.95 55.29 o 7 2 -14 125.40 88.07 53.76 o 8 2 -14 190.80 147.80 112.63 o 9 2 -14 43.14 -37.34 48.32 o -1 3 -14 671.76 531.16 78.55 o 0 3 -14 176.56 144.97 64.46 o 1 3 -14 281.40 230.07 58.08 o 2 3 -14 56.04 25.06 59.08 o 3 3 -14 283.28 221.73 56.47 o 4 3 -14 26.22 2.26 14.63 o 5 3 -14 321.29 303.57 54.48 o 6 3 -14 816.76 759.69 65.11 o 7 3 -14 593.53 560.59 64.20 o 8 3 -14 17.59 15.18 65.53 o 9 3 -14 146.50 157.75 105.89 o -1 4 -14 636.00 730.67 105.36 o 0 4 -14 445.29 414.80 96.80 o 1 4 -14 1519.54 1534.55 58.33 o 2 4 -14 164.90 188.41 52.65 o 3 4 -14 604.27 661.49 58.38 o 4 4 -14 60.53 64.15 46.68 o 5 4 -14 952.29 979.76 67.07 o 6 4 -14 165.27 183.70 58.32 o 7 4 -14 1246.79 1320.95 63.01 o 8 4 -14 122.22 137.25 56.03 o 9 4 -14 179.20 254.22 105.40 o 10 4 -14 409.58 415.75 111.70 o 0 5 -14 284.72 231.31 68.80 o 1 5 -14 167.23 108.40 64.19 o 2 5 -14 438.41 370.21 121.93 o 3 5 -14 196.20 150.22 52.16 o 4 5 -14 16.17 0.07 5.68 o 5 5 -14 88.21 51.29 57.49 o 6 5 -14 149.32 163.89 57.64 o 7 5 -14 0.99 4.44 14.96 o 8 5 -14 183.74 179.48 57.38 o 9 5 -14 214.42 189.08 101.89 o 10 5 -14 473.02 557.47 116.19 o 1 6 -14 304.29 298.59 71.87 o 2 6 -14 64.45 72.37 68.40 o 4 6 -14 82.20 37.55 60.27 o 5 6 -14 147.28 153.02 59.62 o 6 6 -14 17.07 -1.19 25.06 o 7 6 -14 160.85 144.00 63.23 o 8 6 -14 15.23 5.91 24.73 o 9 6 -14 268.73 210.36 114.73 o 2 7 -14 597.48 616.19 107.87 o 6 7 -14 234.20 252.51 113.80 o 7 7 -14 40.46 23.92 82.36 o 8 7 -14 583.76 619.92 98.33 o -4 1 -13 393.89 354.19 54.62 o -3 1 -13 106.33 81.73 48.63 o -2 1 -13 567.12 563.02 47.10 o -1 1 -13 184.05 144.99 36.15 o 0 1 -13 182.05 140.00 35.16 o 1 1 -13 109.87 79.42 48.44 o 2 1 -13 784.53 771.10 70.06 o 3 1 -13 44.06 0.38 13.26 o 4 1 -13 84.61 89.41 83.73 o 5 1 -13 119.90 78.26 59.12 o 6 1 -13 1015.46 1043.30 44.73 o 7 1 -13 66.65 -3.56 24.49 o 8 1 -13 117.42 131.15 47.15 o -4 2 -13 567.97 573.46 60.64 o -3 2 -13 1660.72 1744.21 50.12 o -2 2 -13 454.96 469.25 48.74 o -1 2 -13 1288.20 1357.38 45.82 o 0 2 -13 1329.33 1399.80 51.95 o 1 2 -13 1381.35 1401.36 47.56 o 2 2 -13 619.35 642.21 49.13 o 3 2 -13 1436.25 1510.99 50.44 o 4 2 -13 264.21 283.32 47.82 o 5 2 -13 1690.51 1728.81 48.14 o 6 2 -13 544.43 570.95 48.12 o 7 2 -13 892.63 970.61 55.69 o 8 2 -13 235.95 245.41 49.91 o 9 2 -13 604.55 697.62 93.79 o -4 3 -13 461.06 419.03 76.99 o -3 3 -13 76.88 67.90 39.95 o -2 3 -13 676.98 684.42 43.32 o -1 3 -13 51.29 17.63 34.94 o 0 3 -13 452.18 430.96 44.83 o 1 3 -13 101.23 99.09 38.53 o 2 3 -13 801.71 864.66 41.42 o 3 3 -13 97.07 63.58 52.89 o 4 3 -13 567.44 581.12 51.16 o 5 3 -13 73.98 37.24 44.29 o 6 3 -13 664.19 660.32 48.45 o 7 3 -13 4.28 -7.69 12.72 o 8 3 -13 376.78 361.24 57.36 o 9 3 -13 250.01 189.08 103.70 o -4 4 -13 352.95 365.97 76.18 o -3 4 -13 110.68 61.47 59.61 o -2 4 -13 101.64 65.26 40.33 o -1 4 -13 45.44 0.48 9.79 o 0 4 -13 209.11 167.27 44.51 o 1 4 -13 690.93 656.60 42.64 o 2 4 -13 6.95 0.41 7.29 o 3 4 -13 334.78 298.68 47.86 o 4 4 -13 511.18 486.57 53.60 o 5 4 -13 0.88 -27.42 28.27 o 6 4 -13 17.68 -8.14 31.13 o 7 4 -13 249.49 234.27 51.94 o 8 4 -13 546.13 524.67 57.90 o 9 4 -13 369.20 334.84 97.61 o 10 4 -13 126.06 121.79 104.69 o -3 5 -13 686.70 797.33 109.29 o -2 5 -13 89.60 73.04 70.09 o -1 5 -13 484.10 462.31 48.96 o 0 5 -13 106.57 73.81 43.22 o 1 5 -13 245.07 227.11 40.32 o 2 5 -13 312.98 302.02 42.70 o 3 5 -13 235.18 236.72 39.73 o 4 5 -13 134.60 116.14 50.78 o 5 5 -13 28.42 25.65 78.84 o 6 5 -13 358.95 356.65 58.27 o 7 5 -13 510.81 530.72 58.08 o 8 5 -13 58.91 42.58 47.34 o 9 5 -13 258.65 245.84 100.46 o 10 5 -13 33.80 3.93 33.35 o -1 6 -13 57.93 58.40 66.76 o 0 6 -13 23.80 60.70 41.78 o 1 6 -13 1375.09 1352.85 49.09 o 2 6 -13 459.38 421.09 45.89 o 3 6 -13 208.80 195.75 45.50 o 4 6 -13 88.12 46.83 51.55 o 5 6 -13 73.21 103.93 51.18 o 6 6 -13 345.37 288.99 55.24 o 7 6 -13 1045.72 1052.72 61.22 o 8 6 -13 15.29 -5.08 56.03 o 9 6 -13 1019.59 1225.05 114.21 o 0 7 -13 921.50 836.18 89.47 o 1 7 -13 389.29 314.00 55.18 o 2 7 -13 873.61 824.21 56.60 o 3 7 -13 302.79 339.48 51.85 o 4 7 -13 420.62 486.76 62.80 o 5 7 -13 377.71 400.23 61.34 o 6 7 -13 989.16 1051.09 60.29 o 7 7 -13 54.31 93.02 59.55 o 8 7 -13 196.38 219.51 79.01 o 1 8 -13 40.49 32.52 85.45 o 2 8 -13 134.05 98.92 64.20 o 3 8 -13 192.92 167.29 48.67 o 4 8 -13 56.84 14.76 41.49 o 5 8 -13 639.68 573.78 70.83 o 6 8 -13 120.44 51.99 61.05 o 7 8 -13 278.63 217.75 87.16 o 8 8 -13 132.04 108.14 74.82 o 3 9 -13 1.29 -45.15 63.29 o 4 9 -13 87.91 95.95 73.35 o 8 9 -13 60.37 61.45 77.87 o -6 0 -12 529.34 557.99 80.42 o -5 0 -12 537.04 540.47 73.89 o -4 0 -12 1613.68 1659.34 68.48 o -3 0 -12 2577.61 2629.10 68.04 o -2 0 -12 1425.57 1502.08 46.15 o -1 0 -12 656.76 734.38 43.70 o 0 0 -12 1036.82 1182.74 51.61 o 1 0 -12 1891.39 1896.05 52.68 o 2 0 -12 2427.72 2627.67 69.42 o 3 0 -12 1157.33 1137.29 83.18 o 4 0 -12 1588.86 1748.44 82.39 o 5 0 -12 615.69 567.95 82.20 o 6 0 -12 893.98 957.50 75.51 o 7 0 -12 2675.43 2687.59 89.04 o 8 0 -12 185.31 189.41 74.69 o -7 1 -12 30.77 6.02 56.85 o -6 1 -12 594.66 547.30 46.82 o -5 1 -12 137.21 106.86 39.07 o -4 1 -12 1170.47 1186.76 43.27 o -3 1 -12 33.19 42.34 45.01 o -2 1 -12 1608.05 1627.34 41.57 o -1 1 -12 318.44 300.00 38.04 o 0 1 -12 320.30 314.05 37.49 o 1 1 -12 344.19 295.13 30.24 o 2 1 -12 1499.10 1523.12 41.56 o 3 1 -12 77.49 10.59 20.47 o 4 1 -12 616.26 572.71 54.43 o 5 1 -12 155.82 115.55 55.26 o 6 1 -12 1671.89 1840.24 68.32 o 7 1 -12 129.53 126.73 37.19 o 8 1 -12 1294.14 1362.67 47.27 o -7 2 -12 216.93 120.33 109.48 o -6 2 -12 357.54 284.48 54.67 o -5 2 -12 1.83 -27.19 27.19 o -4 2 -12 345.83 304.98 47.77 o -3 2 -12 12.31 -7.66 21.08 o -2 2 -12 210.51 140.45 39.96 o -1 2 -12 216.11 199.26 37.27 o 0 2 -12 1165.63 1130.88 36.87 o 1 2 -12 134.74 100.61 32.87 o 2 2 -12 166.53 132.18 40.07 o 3 2 -12 111.69 83.99 32.42 o 4 2 -12 83.13 59.71 39.08 o 5 2 -12 15.77 -5.67 10.12 o 6 2 -12 29.86 11.27 28.01 o 7 2 -12 150.80 137.59 45.24 o 8 2 -12 130.75 106.80 42.36 o 9 2 -12 20.47 -51.41 51.41 o -6 3 -12 46.29 75.01 51.07 o -5 3 -12 109.53 30.29 30.22 o -4 3 -12 402.84 416.40 39.30 o -3 3 -12 1487.35 1475.63 39.13 o -2 3 -12 665.34 644.09 36.81 o -1 3 -12 209.06 198.07 34.54 o 0 3 -12 226.94 183.97 32.39 o 1 3 -12 329.21 351.87 37.46 o 2 3 -12 283.78 275.84 35.99 o 3 3 -12 520.29 497.49 33.48 o 4 3 -12 769.31 734.52 38.94 o 5 3 -12 915.76 907.41 42.02 o 6 3 -12 63.41 84.57 41.11 o 7 3 -12 538.42 516.42 48.35 o 8 3 -12 499.13 534.00 49.44 o 9 3 -12 209.66 170.97 90.85 o -5 4 -12 498.11 444.46 51.07 o -4 4 -12 147.11 110.98 41.37 o -3 4 -12 1578.80 1581.48 41.39 o -2 4 -12 410.80 375.35 37.46 o -1 4 -12 1111.57 1105.38 36.08 o 0 4 -12 39.11 50.91 36.04 o 1 4 -12 2147.18 2185.01 42.13 o 2 4 -12 80.13 51.91 31.77 o 3 4 -12 1654.46 1700.30 36.71 o 4 4 -12 321.93 315.40 36.90 o 5 4 -12 1013.50 1120.73 49.72 o 6 4 -12 407.44 400.51 51.18 o 7 4 -12 464.83 454.77 49.90 o 8 4 -12 114.66 137.86 44.58 o 9 4 -12 968.01 1061.64 94.21 o -5 5 -12 591.32 565.56 103.15 o -4 5 -12 625.56 653.98 46.71 o -3 5 -12 457.56 494.97 41.70 o -2 5 -12 593.64 666.00 40.48 o -1 5 -12 475.67 481.74 37.79 o 0 5 -12 1806.58 1811.08 45.56 o 1 5 -12 235.63 235.96 36.82 o 2 5 -12 541.38 552.40 37.61 o 3 5 -12 450.30 427.53 38.30 o 4 5 -12 687.39 726.91 38.81 o 5 5 -12 742.78 742.98 50.29 o 6 5 -12 319.13 367.61 51.83 o 7 5 -12 875.61 857.13 50.28 o 8 5 -12 1329.79 1429.40 52.39 o 9 5 -12 1182.63 1275.94 90.86 o 10 5 -12 2557.96 2573.32 95.57 o -4 6 -12 57.49 5.57 20.55 o -3 6 -12 110.97 77.39 39.16 o -2 6 -12 147.36 66.56 38.88 o -1 6 -12 343.14 305.26 39.88 o 0 6 -12 25.93 7.90 10.83 o 1 6 -12 122.72 114.23 37.18 o 2 6 -12 731.85 676.70 39.90 o 3 6 -12 124.52 71.30 39.79 o 4 6 -12 164.59 154.67 38.47 o 5 6 -12 646.98 698.70 87.89 o 6 6 -12 202.75 138.56 52.24 o 7 6 -12 117.13 64.90 51.29 o 8 6 -12 307.51 234.56 48.73 o 9 6 -12 588.05 521.84 93.98 o -4 7 -12 78.87 87.62 90.42 o -3 7 -12 198.53 153.96 61.49 o -2 7 -12 64.21 7.48 28.34 o -1 7 -12 43.73 11.98 15.72 o 0 7 -12 101.51 95.36 40.25 o 1 7 -12 573.27 479.96 54.47 o 2 7 -12 332.08 321.58 45.06 o 3 7 -12 239.67 196.04 43.82 o 4 7 -12 18.42 14.27 35.75 o 5 7 -12 28.14 -0.97 23.69 o 6 7 -12 312.76 257.43 56.03 o 7 7 -12 319.12 267.02 55.40 o 8 7 -12 281.38 254.36 75.09 o 9 7 -12 279.48 240.75 65.37 o -3 8 -12 999.26 1111.76 108.84 o -2 8 -12 345.14 350.00 91.81 o -1 8 -12 1512.45 1542.29 55.22 o 0 8 -12 448.79 367.94 51.62 o 1 8 -12 1047.44 1083.61 49.99 o 2 8 -12 781.84 688.87 49.35 o 3 8 -12 631.06 676.29 49.17 o 4 8 -12 314.97 285.27 42.16 o 5 8 -12 886.40 1054.44 48.61 o 6 8 -12 100.41 49.54 53.21 o 7 8 -12 401.00 454.58 74.90 o 8 8 -12 266.52 234.10 69.05 o 9 8 -12 920.19 974.17 75.56 o 0 9 -12 172.46 145.93 65.50 o 1 9 -12 228.54 270.90 55.36 o 2 9 -12 90.75 114.59 45.43 o 3 9 -12 376.90 348.98 54.07 o 4 9 -12 514.31 580.69 54.40 o 5 9 -12 206.50 109.81 71.39 o 6 9 -12 370.48 406.52 77.02 o 7 9 -12 139.84 195.87 72.55 o 8 9 -12 182.17 154.91 70.80 o 9 9 -12 108.62 95.25 68.83 o 1 10 -12 538.52 550.65 119.73 o 2 10 -12 59.84 25.26 51.62 o 3 10 -12 230.63 286.09 100.56 o 5 10 -12 537.97 579.10 80.35 o 6 10 -12 44.89 54.12 71.64 o 7 10 -12 439.13 466.17 86.22 o 8 10 -12 13.34 24.88 72.00 o 9 10 -12 457.10 510.00 89.12 o -9 1 -11 567.53 415.04 114.81 o -8 1 -11 812.66 719.60 90.50 o -7 1 -11 208.38 213.03 48.44 o -6 1 -11 477.03 460.82 47.67 o -5 1 -11 660.42 647.87 43.60 o -4 1 -11 976.65 989.15 35.83 o -3 1 -11 1147.30 1082.42 31.36 o -2 1 -11 695.90 726.10 29.08 o -1 1 -11 95.19 63.77 28.79 o 0 1 -11 605.97 617.98 30.74 o 1 1 -11 72.50 7.46 24.02 o 2 1 -11 986.00 1034.10 24.33 o 3 1 -11 80.37 58.78 29.64 o 4 1 -11 701.41 791.96 46.40 o 5 1 -11 909.31 881.26 43.95 o 6 1 -11 909.32 956.04 46.93 o 7 1 -11 128.39 125.22 30.70 o 8 1 -11 331.05 352.65 40.87 o -8 2 -11 1046.55 941.61 90.53 o -7 2 -11 292.84 276.82 50.07 o -6 2 -11 296.21 282.82 46.15 o -5 2 -11 741.31 741.10 43.82 o -4 2 -11 1616.05 1571.70 40.88 o -3 2 -11 1723.90 1697.23 40.71 o -2 2 -11 819.73 837.88 40.33 o -1 2 -11 1627.97 1606.29 34.45 o 0 2 -11 675.90 718.40 31.38 o 1 2 -11 2116.87 2193.50 36.76 o 2 2 -11 852.24 840.65 27.57 o 3 2 -11 1279.72 1284.12 34.70 o 4 2 -11 445.66 479.56 27.21 o 5 2 -11 2392.82 2404.04 60.70 o 6 2 -11 975.51 992.46 36.63 o 7 2 -11 206.57 198.37 39.37 o 8 2 -11 125.97 124.41 41.18 o 9 2 -11 1373.69 1405.83 73.60 o -8 3 -11 926.31 929.24 98.63 o -7 3 -11 1499.76 1515.66 49.66 o -6 3 -11 991.02 1093.66 46.51 o -5 3 -11 874.22 863.19 37.98 o -4 3 -11 1818.23 1871.17 37.99 o -3 3 -11 1157.96 1182.62 33.70 o -2 3 -11 634.96 689.92 29.98 o -1 3 -11 1335.39 1330.47 30.78 o 0 3 -11 1278.76 1351.86 30.12 o 1 3 -11 167.53 144.12 24.56 o 2 3 -11 553.29 581.81 29.09 o 3 3 -11 688.91 653.59 27.71 o 4 3 -11 1254.49 1282.05 30.30 o 5 3 -11 68.07 77.37 32.87 o 6 3 -11 1154.19 1169.39 44.08 o 7 3 -11 742.90 711.64 39.95 o 8 3 -11 514.70 553.51 42.32 o 9 3 -11 360.84 322.81 80.01 o -8 4 -11 246.81 206.19 94.19 o -7 4 -11 181.26 124.22 47.93 o -6 4 -11 449.21 406.29 49.55 o -5 4 -11 18.30 -7.43 35.36 o -4 4 -11 238.09 188.08 36.82 o -3 4 -11 250.47 236.50 34.71 o -2 4 -11 535.81 487.15 33.21 o -1 4 -11 87.72 46.93 19.92 o 0 4 -11 5.67 2.96 4.66 o 1 4 -11 207.48 171.92 27.39 o 2 4 -11 0.15 -12.05 12.05 o 3 4 -11 79.26 52.40 26.02 o 4 4 -11 101.99 85.91 28.61 o 5 4 -11 216.06 179.30 32.44 o 6 4 -11 293.87 257.80 41.97 o 7 4 -11 609.86 575.55 42.83 o 8 4 -11 42.76 42.22 36.97 o 9 4 -11 115.10 55.86 77.27 o 13 4 -11 80.43 85.80 67.03 o -7 5 -11 174.69 160.04 77.75 o -6 5 -11 41.59 12.66 9.37 o -5 5 -11 377.24 349.40 43.94 o -4 5 -11 238.12 176.97 37.99 o -3 5 -11 46.33 15.79 32.61 o -2 5 -11 270.50 297.24 34.90 o -1 5 -11 196.43 161.16 31.29 o 0 5 -11 845.04 762.82 31.63 o 1 5 -11 4.40 -0.77 5.97 o 2 5 -11 208.25 182.66 31.62 o 3 5 -11 61.51 50.95 28.80 o 4 5 -11 840.33 840.65 32.36 o 5 5 -11 768.18 715.29 34.05 o 6 5 -11 451.26 466.05 43.76 o 7 5 -11 210.50 177.17 39.85 o 8 5 -11 106.68 145.35 40.43 o 9 5 -11 760.19 741.99 46.45 o 14 5 -11 119.14 93.88 74.81 o 15 5 -11 9.67 -37.23 37.23 o -6 6 -11 714.75 767.43 51.44 o -5 6 -11 783.76 823.26 64.09 o -4 6 -11 795.80 814.20 41.86 o -3 6 -11 390.90 413.53 39.28 o -2 6 -11 337.58 311.58 34.92 o -1 6 -11 2176.10 2199.54 41.41 o 0 6 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