# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 261.05 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7702 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 10.8449 _cell_length_b 12.7713 _cell_length_c 10.8565 _cell_angle_alpha 90.000 _cell_angle_beta 96.683 _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 -2 2 -13 15.68 15.10 32.76 o -3 3 -13 37.61 57.87 34.38 o -2 4 -13 11.86 -11.68 26.59 o -1 5 -13 55.26 58.38 36.32 o 0 6 -13 40.48 101.18 39.57 o -4 0 -12 58.40 110.91 36.32 o -5 1 -12 12.02 10.38 27.89 o -3 1 -12 1.17 0.65 20.76 o -1 1 -12 80.15 66.29 37.62 o -4 2 -12 190.45 167.93 62.59 o -2 2 -12 185.86 194.29 32.55 o -5 3 -12 40.64 29.39 23.67 o -3 3 -12 36.34 27.52 19.95 o -1 3 -12 109.41 84.32 34.38 o -4 4 -12 43.02 39.99 23.18 o -2 4 -12 65.56 36.86 20.76 o 0 4 -12 344.27 340.53 54.48 o -3 5 -12 205.20 216.77 36.87 o -1 5 -12 66.02 27.24 27.89 o 1 5 -12 41.47 67.46 30.49 o -2 6 -12 292.07 380.09 61.62 o 0 6 -12 81.99 68.11 32.43 o -1 7 -12 93.23 75.89 35.67 o 1 7 -12 85.13 96.64 34.38 o 0 8 -12 100.98 85.62 36.32 o 2 8 -12 68.26 98.59 38.27 o -7 1 -11 61.49 74.35 25.63 o -5 1 -11 210.79 161.61 48.97 o -3 1 -11 116.63 77.82 17.98 o -1 1 -11 406.80 419.24 111.89 o -6 2 -11 2.43 7.89 18.11 o -4 2 -11 30.16 26.84 20.11 o -2 2 -11 58.55 36.40 17.26 o 0 2 -11 209.95 214.04 39.57 o -7 3 -11 80.65 108.97 40.21 o -5 3 -11 42.96 25.90 19.79 o -3 3 -11 150.94 171.35 30.44 o -1 3 -11 173.16 169.29 29.19 o 1 3 -11 40.68 72.65 27.89 o -6 4 -11 93.71 28.12 23.73 o -4 4 -11 96.26 94.80 36.97 o -2 4 -11 45.19 51.37 20.88 o 0 4 -11 75.76 109.62 33.08 o -5 5 -11 131.08 187.58 34.63 o -3 5 -11 322.42 382.83 43.65 o -1 5 -11 31.51 27.89 24.65 o 1 5 -11 159.24 125.83 35.03 o -4 6 -11 91.58 115.10 40.54 o -2 6 -11 131.86 158.26 42.81 o 0 6 -11 90.98 82.37 31.78 o 2 6 -11 50.92 18.81 22.05 o -5 7 -11 142.64 168.95 34.32 o -3 7 -11 50.02 38.76 37.30 o -1 7 -11 102.21 77.19 33.08 o 1 7 -11 37.12 40.21 26.59 o 3 7 -11 14.84 34.38 23.35 o -4 8 -11 3.66 -3.09 19.95 o -2 8 -11 52.71 75.89 33.08 o 0 8 -11 51.90 42.16 27.89 o 2 8 -11 45.36 54.48 27.24 o -3 9 -11 23.06 62.92 31.78 o -1 9 -11 71.48 64.86 31.13 o 1 9 -11 208.13 295.12 53.84 o 3 9 -11 56.58 96.64 33.73 o 0 10 -11 14.62 53.84 31.13 o 2 10 -11 19.56 60.97 32.43 o -8 0 -10 96.28 84.32 35.03 o -6 0 -10 126.37 128.43 36.97 o -2 0 -10 459.96 421.27 56.43 o 0 0 -10 133.84 124.10 21.79 o -7 1 -10 57.02 79.56 24.19 o -5 1 -10 34.95 32.97 17.65 o -3 1 -10 55.85 20.45 11.75 o -1 1 -10 205.95 164.26 23.12 o 1 1 -10 106.99 99.89 24.65 o -8 2 -10 36.62 43.74 22.42 o -6 2 -10 93.47 73.94 22.47 o -4 2 -10 158.48 142.98 20.75 o -2 2 -10 233.86 267.92 32.10 o 0 2 -10 612.75 577.92 57.73 o -7 3 -10 12.67 -2.59 16.51 o -5 3 -10 25.59 12.76 12.37 o -3 3 -10 235.31 237.36 32.55 o -1 3 -10 75.00 89.44 21.32 o 1 3 -10 23.94 47.35 22.70 o -8 4 -10 119.32 126.05 28.07 o -6 4 -10 96.52 95.08 26.31 o -4 4 -10 75.39 84.84 23.68 o -2 4 -10 170.94 161.87 39.57 o 0 4 -10 8.43 18.81 18.81 o 2 4 -10 467.96 481.28 55.13 o -7 5 -10 62.87 48.31 23.62 o -5 5 -10 334.04 282.54 38.40 o -3 5 -10 7.21 6.20 15.82 o -1 5 -10 89.45 64.21 27.24 o 1 5 -10 52.29 71.35 26.59 o 3 5 -10 213.97 347.01 47.35 o -6 6 -10 200.87 205.36 34.98 o -4 6 -10 135.63 147.61 30.16 o -2 6 -10 142.60 162.96 29.90 o 0 6 -10 166.14 127.13 35.67 o 2 6 -10 20.46 41.51 24.00 o -5 7 -10 42.54 21.36 18.11 o -3 7 -10 310.59 302.97 39.97 o -1 7 -10 26.99 14.92 21.40 o 1 7 -10 140.05 207.56 42.81 o 3 7 -10 139.70 107.67 31.13 o -6 8 -10 22.78 9.98 25.94 o -4 8 -10 8.64 -4.31 17.38 o -2 8 -10 71.16 57.73 27.89 o 0 8 -10 28.04 18.81 22.70 o 2 8 -10 56.65 101.83 33.73 o 4 8 -10 38.56 68.75 29.84 o -5 9 -10 49.39 54.39 26.41 o -3 9 -10 8.97 4.54 26.59 o -1 9 -10 201.92 191.99 46.70 o 1 9 -10 162.91 164.10 41.51 o 3 9 -10 81.40 143.35 38.27 o -2 10 -10 34.43 37.62 31.78 o 0 10 -10 22.90 11.68 24.00 o 2 10 -10 97.14 99.24 33.73 o 4 10 -10 15.72 33.08 23.35 o -1 11 -10 32.49 64.21 32.43 o 1 11 -10 19.57 48.65 29.84 o 3 11 -10 85.71 109.62 38.27 o -9 1 -9 38.35 50.56 24.53 o -7 1 -9 335.03 336.25 83.02 o -5 1 -9 76.51 47.44 19.00 o -3 1 -9 272.41 327.30 26.65 o -1 1 -9 923.90 799.30 39.12 o 1 1 -9 806.61 823.88 45.59 o -8 2 -9 63.49 75.96 42.48 o -6 2 -9 39.93 41.28 14.74 o -4 2 -9 3.96 12.22 11.04 o -2 2 -9 222.17 198.17 24.08 o 0 2 -9 109.38 98.82 19.76 o 2 2 -9 392.17 317.18 40.21 o -9 3 -9 48.62 66.21 30.49 o -7 3 -9 30.94 15.54 20.95 o -5 3 -9 79.12 80.42 17.12 o -3 3 -9 594.27 581.42 82.77 o -1 3 -9 611.37 613.74 80.43 o 1 3 -9 192.49 198.48 33.08 o 3 3 -9 336.28 327.55 41.51 o -8 4 -9 61.81 57.04 21.70 o -6 4 -9 149.50 187.50 27.20 o -4 4 -9 82.93 128.33 26.23 o -2 4 -9 6.88 -2.52 12.15 o 0 4 -9 55.47 51.89 23.35 o 2 4 -9 1948.81 2019.80 130.37 o -7 5 -9 33.11 36.58 21.73 o -5 5 -9 84.93 80.77 22.71 o -3 5 -9 45.32 22.10 25.94 o -1 5 -9 625.39 510.46 59.02 o 1 5 -9 142.57 161.51 35.03 o 3 5 -9 245.51 271.77 41.51 o -8 6 -9 80.40 51.23 26.59 o -6 6 -9 65.38 25.03 20.22 o -4 6 -9 39.09 34.43 17.82 o -2 6 -9 168.90 166.18 27.41 o 0 6 -9 213.55 189.40 38.27 o 2 6 -9 276.82 275.01 44.75 o 4 6 -9 6.92 29.19 18.16 o -7 7 -9 36.12 21.78 23.16 o -5 7 -9 241.93 182.90 32.55 o -3 7 -9 89.47 49.46 19.58 o -1 7 -9 13.50 19.46 21.40 o 1 7 -9 365.72 257.50 45.40 o 3 7 -9 771.74 611.65 64.86 o 5 7 -9 63.78 73.29 27.24 o -6 8 -9 36.19 20.57 24.65 o -4 8 -9 97.17 109.05 26.79 o -2 8 -9 327.99 315.23 52.54 o 0 8 -9 31.17 81.08 29.19 o 2 8 -9 213.56 188.75 40.86 o 4 8 -9 960.21 957.36 84.32 o -5 9 -9 7.83 -2.79 19.95 o -3 9 -9 64.43 81.73 31.78 o -1 9 -9 71.71 94.70 31.78 o 1 9 -9 183.54 219.88 45.40 o 3 9 -9 79.21 83.67 29.84 o 5 9 -9 46.38 64.21 25.30 o -4 10 -9 145.26 119.35 43.46 o -2 10 -9 158.96 150.48 42.81 o 0 10 -9 397.88 471.55 66.16 o 2 10 -9 60.72 77.83 29.19 o 4 10 -9 12.85 23.35 22.05 o 6 10 -9 16.47 28.54 22.05 o -3 11 -9 15.36 13.62 23.35 o -1 11 -9 67.42 144.64 44.11 o 1 11 -9 3.20 23.35 24.65 o 3 11 -9 11.49 7.13 20.11 o 5 11 -9 28.46 38.92 28.54 o -2 12 -9 26.12 -3.24 22.70 o 0 12 -9 131.79 160.86 46.05 o 2 12 -9 79.58 69.40 29.84 o 4 12 -9 58.40 75.89 30.49 o -10 0 -8 48.14 92.10 35.67 o -8 0 -8 45.29 57.73 31.13 o -6 0 -8 525.76 500.73 62.27 o -4 0 -8 854.66 771.86 69.40 o -2 0 -8 842.38 716.68 58.05 o 0 0 -8 48.48 31.06 13.95 o 2 0 -8 69.68 46.70 16.22 o -9 1 -8 4.81 20.82 16.98 o -7 1 -8 70.61 85.12 45.73 o -5 1 -8 286.10 270.66 26.17 o -3 1 -8 219.20 224.10 21.44 o -1 1 -8 195.06 186.94 24.80 o 1 1 -8 150.43 135.99 34.38 o 3 1 -8 290.77 333.39 33.08 o -10 2 -8 83.01 143.70 32.10 o -8 2 -8 14.67 44.56 26.59 o -6 2 -8 120.98 148.22 32.94 o -4 2 -8 567.56 513.88 38.48 o -2 2 -8 591.03 587.50 32.40 o 0 2 -8 407.27 373.90 24.86 o 2 2 -8 1103.31 1147.41 79.13 o -9 3 -8 8.29 25.33 18.28 o -7 3 -8 8.30 24.53 13.74 o -5 3 -8 60.82 49.27 14.53 o -3 3 -8 179.67 164.55 22.98 o -1 3 -8 1273.63 1216.13 51.16 o 1 3 -8 512.82 526.68 50.59 o 3 3 -8 1109.90 1163.62 81.73 o -10 4 -8 54.01 65.81 26.09 o -8 4 -8 38.90 24.98 16.14 o -6 4 -8 368.04 394.33 32.78 o -4 4 -8 359.19 362.36 35.57 o -2 4 -8 73.60 107.67 21.49 o 0 4 -8 260.96 284.10 40.21 o 2 4 -8 960.13 853.58 71.35 o 4 4 -8 559.04 516.95 50.59 o -9 5 -8 151.74 142.62 25.79 o -7 5 -8 59.70 93.78 20.23 o -5 5 -8 125.05 150.28 20.80 o -3 5 -8 617.38 637.98 48.45 o -1 5 -8 2615.26 2607.37 178.05 o 1 5 -8 264.02 328.85 42.81 o 3 5 -8 42.62 60.32 20.76 o 5 5 -8 135.42 111.56 25.94 o -8 6 -8 140.61 129.58 23.53 o -6 6 -8 26.78 32.81 19.39 o -4 6 -8 569.38 487.08 60.97 o -2 6 -8 730.45 707.05 50.61 o 0 6 -8 2575.42 2829.28 171.88 o 2 6 -8 344.56 321.07 44.11 o 4 6 -8 60.75 45.40 20.11 o -7 7 -8 76.61 68.43 45.08 o -5 7 -8 99.82 96.09 40.86 o -3 7 -8 333.76 373.85 39.78 o -1 7 -8 218.25 250.37 43.46 o 1 7 -8 578.99 503.98 59.67 o 3 7 -8 935.31 866.56 75.24 o 5 7 -8 145.59 177.72 33.08 o -8 8 -8 4.83 -22.25 23.35 o -6 8 -8 40.60 26.59 20.64 o -4 8 -8 98.35 115.98 26.27 o -2 8 -8 16.99 38.27 20.11 o 0 8 -8 295.18 260.75 45.40 o 2 8 -8 35.02 33.73 22.05 o 4 8 -8 453.14 531.87 60.32 o 6 8 -8 74.45 94.05 27.89 o -7 9 -8 24.70 3.90 20.31 o -5 9 -8 19.95 12.17 19.49 o -3 9 -8 284.41 240.64 48.00 o -1 9 -8 40.64 44.75 25.94 o 1 9 -8 88.00 74.59 27.89 o 3 9 -8 484.63 510.46 60.97 o 5 9 -8 427.23 344.42 49.94 o -6 10 -8 99.73 88.01 31.46 o -4 10 -8 50.32 62.92 27.89 o -2 10 -8 235.65 353.50 55.13 o 0 10 -8 93.18 90.16 31.78 o 2 10 -8 80.23 116.10 32.43 o 4 10 -8 16.36 18.16 16.86 o 6 10 -8 35.21 18.81 20.11 o -5 11 -8 8.56 31.13 32.43 o -3 11 -8 308.23 403.44 64.21 o -1 11 -8 114.93 118.05 36.97 o 1 11 -8 8.26 25.30 24.00 o 3 11 -8 8.41 -3.89 18.16 o 5 11 -8 26.58 61.62 26.59 o 7 11 -8 71.03 70.70 28.54 o -4 12 -8 134.84 158.91 51.24 o -2 12 -8 21.11 9.73 27.89 o 0 12 -8 21.89 18.16 20.76 o 2 12 -8 43.27 49.30 27.24 o 4 12 -8 66.63 53.19 27.24 o 6 12 -8 22.52 30.49 24.65 o -1 13 -8 130.14 88.21 35.03 o 1 13 -8 126.46 157.61 43.46 o 3 13 -8 103.27 126.48 37.62 o -11 1 -7 2.42 31.02 40.54 o -9 1 -7 143.28 167.29 31.75 o -7 1 -7 255.50 225.92 31.64 o -5 1 -7 265.51 276.45 24.82 o -3 1 -7 8.85 -2.02 7.81 o -1 1 -7 1099.29 1031.53 37.38 o 1 1 -7 529.88 491.37 23.83 o 3 1 -7 1382.91 1449.02 84.97 o -10 2 -7 29.06 15.99 19.92 o -8 2 -7 69.23 49.46 30.49 o -6 2 -7 24.65 8.42 11.16 o -4 2 -7 25.89 2.88 10.79 o -2 2 -7 176.01 190.63 18.07 o 0 2 -7 92.77 105.64 13.22 o 2 2 -7 567.67 522.14 45.40 o 4 2 -7 179.39 182.91 25.94 o -11 3 -7 5.00 25.94 21.18 o -9 3 -7 51.91 51.18 34.70 o -7 3 -7 138.25 147.78 22.08 o -5 3 -7 348.87 319.67 26.71 o -3 3 -7 513.83 546.17 31.34 o -1 3 -7 462.94 460.97 25.90 o 1 3 -7 255.18 291.27 22.89 o 3 3 -7 873.54 817.91 60.97 o 5 3 -7 121.54 168.64 25.94 o -10 4 -7 3.95 34.06 21.29 o -8 4 -7 232.11 206.08 26.73 o -6 4 -7 197.04 229.62 24.86 o -4 4 -7 719.87 718.77 37.39 o -2 4 -7 477.64 504.93 33.26 o 0 4 -7 1366.78 1279.08 94.70 o 2 4 -7 234.08 226.37 33.73 o 4 4 -7 671.27 771.21 58.38 o -9 5 -7 16.87 14.33 15.79 o -7 5 -7 194.54 198.74 31.86 o -5 5 -7 716.43 682.10 39.73 o -3 5 -7 739.87 693.83 36.91 o -1 5 -7 2113.35 2281.08 102.23 o 1 5 -7 2030.45 2017.21 133.62 o 3 5 -7 525.13 561.71 51.24 o 5 5 -7 233.26 256.85 34.38 o -10 6 -7 10.25 60.23 24.46 o -8 6 -7 78.14 78.02 19.75 o -6 6 -7 34.94 23.66 12.92 o -4 6 -7 1594.59 1591.33 83.08 o -2 6 -7 380.51 401.15 37.20 o 0 6 -7 3062.07 3149.05 189.40 o 2 6 -7 1390.04 1520.37 103.13 o 4 6 -7 244.53 230.26 35.67 o 6 6 -7 91.53 147.89 27.89 o -9 7 -7 31.56 57.58 18.47 o -7 7 -7 445.91 498.24 46.77 o -5 7 -7 13.22 -7.33 12.62 o -3 7 -7 521.51 503.60 43.77 o -1 7 -7 45.38 33.08 20.11 o 1 7 -7 1412.16 1377.02 103.78 o 3 7 -7 365.43 379.44 46.05 o 5 7 -7 451.04 491.01 53.84 o 7 7 -7 193.81 190.69 34.38 o -8 8 -7 0.67 -1.43 17.41 o -6 8 -7 485.89 433.05 44.17 o -4 8 -7 111.21 98.49 52.21 o -2 8 -7 248.47 267.23 44.75 o 0 8 -7 393.53 451.44 52.54 o 2 8 -7 908.25 854.88 73.94 o 4 8 -7 28.62 22.05 17.51 o 6 8 -7 184.72 165.40 33.08 o -7 9 -7 37.69 27.09 21.49 o -5 9 -7 8.53 -2.79 15.42 o -3 9 -7 3.67 -11.97 13.55 o -1 9 -7 54.23 23.35 23.35 o 1 9 -7 214.48 170.59 37.62 o 3 9 -7 54.86 33.08 22.70 o 5 9 -7 68.98 55.13 24.00 o 7 9 -7 57.27 66.81 25.94 o -6 10 -7 135.60 176.49 33.14 o -4 10 -7 30.53 89.25 24.97 o -2 10 -7 222.97 177.72 42.81 o 0 10 -7 369.57 378.79 54.48 o 2 10 -7 432.37 424.85 57.08 o 4 10 -7 284.81 288.64 46.05 o 6 10 -7 52.98 85.62 29.19 o 8 10 -7 2.94 42.81 24.65 o -7 11 -7 1.35 15.69 21.96 o -5 11 -7 252.88 300.69 72.00 o -3 11 -7 31.23 37.62 27.89 o -1 11 -7 101.77 81.73 29.19 o 1 11 -7 170.21 174.48 40.86 o 3 11 -7 65.95 81.08 29.19 o 5 11 -7 3.85 25.30 20.11 o 7 11 -7 20.74 42.81 25.30 o -4 12 -7 27.91 9.73 25.30 o -2 12 -7 65.06 103.13 38.27 o 0 12 -7 7.60 4.54 18.16 o 2 12 -7 22.84 23.35 22.70 o 4 12 -7 122.44 119.35 36.32 o 6 12 -7 108.70 69.40 27.24 o -3 13 -7 13.13 7.13 30.49 o -1 13 -7 31.01 47.35 33.73 o 1 13 -7 37.73 37.62 24.65 o 3 13 -7 38.80 35.03 25.30 o 5 13 -7 55.16 50.59 27.24 o -2 14 -7 68.55 90.16 40.86 o 0 14 -7 45.22 46.70 30.49 o 2 14 -7 23.87 38.92 27.24 o -10 0 -6 58.63 40.21 27.24 o -8 0 -6 62.99 79.78 32.43 o -6 0 -6 29.31 31.78 22.05 o -4 0 -6 2371.67 2413.18 108.17 o -2 0 -6 833.84 724.17 40.54 o 0 0 -6 4066.55 4242.61 167.96 o 2 0 -6 280.21 258.15 24.65 o 4 0 -6 619.78 566.25 39.57 o -11 1 -6 4.51 18.08 19.46 o -9 1 -6 2.79 13.24 15.51 o -7 1 -6 144.98 154.48 25.76 o -5 1 -6 185.07 199.46 20.79 o -3 1 -6 341.73 304.33 22.07 o -1 1 -6 333.79 328.57 22.56 o 1 1 -6 2134.96 2165.38 73.08 o 3 1 -6 158.96 206.97 22.70 o -10 2 -6 12.00 25.37 19.48 o -8 2 -6 63.78 89.65 23.00 o -6 2 -6 20.11 30.92 12.54 o -4 2 -6 278.93 320.50 33.04 o -2 2 -6 1149.01 1204.02 48.14 o 0 2 -6 5160.53 5207.45 171.87 o 2 2 -6 2631.13 2444.00 145.29 o 4 2 -6 3065.05 3101.05 167.34 o -11 3 -6 95.31 62.16 23.84 o -9 3 -6 202.04 198.79 33.25 o -7 3 -6 74.69 108.46 19.36 o -5 3 -6 64.84 52.70 13.27 o -3 3 -6 518.23 472.26 27.56 o -1 3 -6 805.88 806.12 35.53 o 1 3 -6 330.94 355.30 24.32 o 3 3 -6 1673.93 1694.20 102.48 o 5 3 -6 765.36 847.75 59.02 o -10 4 -6 29.67 17.51 19.32 o -8 4 -6 50.87 15.06 13.52 o -6 4 -6 1571.49 1551.94 77.61 o -4 4 -6 1175.75 1143.73 70.58 o -2 4 -6 939.62 917.20 42.21 o 0 4 -6 792.99 810.13 62.92 o 2 4 -6 24.55 16.22 12.97 o 4 4 -6 1084.93 1130.55 75.24 o 6 4 -6 85.82 99.89 22.05 o -11 5 -6 44.96 125.13 30.99 o -9 5 -6 19.95 -0.70 13.29 o -7 5 -6 175.49 148.71 21.47 o -5 5 -6 261.23 257.03 23.29 o -3 5 -6 5928.28 5880.66 194.10 o -1 5 -6 619.13 646.61 41.09 o 1 5 -6 124.22 85.62 22.05 o 3 5 -6 58.59 42.16 17.51 o 5 5 -6 203.86 153.72 27.24 o 7 5 -6 174.71 179.67 30.49 o -10 6 -6 93.84 107.90 22.94 o -8 6 -6 29.73 22.68 13.76 o -6 6 -6 20.25 27.21 14.97 o -4 6 -6 983.69 1031.42 58.12 o -2 6 -6 4539.48 4625.90 192.18 o 0 6 -6 21.46 14.92 14.92 o 2 6 -6 332.70 299.01 38.27 o 4 6 -6 39.95 60.97 20.11 o 6 6 -6 3.57 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