# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 154.64 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8256 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' _cell_length_a 8.6705 _cell_length_b 8.6705 _cell_length_c 20.9271 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 1 -22 148.11 141.76 32.85 o 1 1 -22 29.49 26.36 31.37 o 0 2 -22 26.69 -35.67 23.78 o 0 1 -21 41.34 79.39 25.90 o 1 1 -21 97.38 95.35 28.48 o -1 2 -21 235.12 214.44 34.15 o 0 2 -21 92.68 61.68 30.71 o 1 2 -21 161.49 185.36 33.96 o 2 2 -21 32.31 90.78 32.81 o -1 3 -21 34.40 44.35 29.05 o 0 3 -21 24.73 3.69 23.78 o 1 3 -21 22.89 61.27 29.05 o 0 0 -20 917.92 950.31 51.11 o 0 1 -20 74.98 -10.09 28.68 o 1 1 -20 39.64 24.99 26.93 o -1 2 -20 51.93 84.07 28.17 o 0 2 -20 43.00 129.22 28.28 o 1 2 -20 22.86 45.35 26.14 o 2 2 -20 7.08 39.14 27.24 o -2 3 -20 23.56 -0.24 23.65 o -1 3 -20 154.20 160.02 31.04 o 0 3 -20 44.66 35.74 27.44 o 1 3 -20 13.15 2.12 26.32 o 2 3 -20 12.42 52.04 29.10 o 3 3 -20 22.19 25.70 29.58 o -1 4 -20 25.36 44.80 28.72 o 0 4 -20 17.65 -39.45 27.31 o 1 4 -20 35.62 66.54 28.83 o 0 1 -19 163.98 143.95 28.99 o 1 1 -19 23.17 78.71 26.91 o -1 2 -19 204.03 254.14 31.88 o 0 2 -19 26.61 27.64 24.33 o 1 2 -19 136.46 117.85 29.10 o 2 2 -19 38.60 70.60 27.22 o -2 3 -19 78.98 97.01 26.54 o -1 3 -19 68.78 26.38 26.85 o 0 3 -19 361.77 368.61 38.99 o 1 3 -19 200.16 204.33 35.10 o 2 3 -19 196.83 220.36 34.84 o 3 3 -19 17.70 -42.19 28.13 o -3 4 -19 33.70 77.12 27.55 o -2 4 -19 31.36 91.27 27.11 o -1 4 -19 39.69 72.86 26.23 o 0 4 -19 16.66 -33.40 23.91 o 1 4 -19 104.69 141.61 34.18 o 2 4 -19 111.18 37.55 31.86 o 3 4 -19 129.30 80.72 35.26 o 0 5 -19 1.64 33.20 28.37 o 0 1 -18 147.89 155.60 28.55 o 1 1 -18 189.82 192.16 29.96 o -1 2 -18 271.04 235.39 31.86 o 0 2 -18 47.87 50.93 26.29 o 1 2 -18 107.70 48.75 27.02 o 2 2 -18 318.41 418.90 39.34 o -2 3 -18 23.45 48.39 23.25 o -1 3 -18 165.55 135.25 30.03 o 0 3 -18 223.23 214.55 32.98 o 1 3 -18 585.89 577.04 46.80 o 2 3 -18 600.06 651.62 50.58 o 3 3 -18 160.33 137.39 32.34 o -3 4 -18 8.82 -0.97 26.36 o -2 4 -18 43.12 30.80 25.17 o -1 4 -18 31.63 74.75 27.33 o 0 4 -18 21.78 48.86 26.74 o 1 4 -18 179.08 237.09 35.37 o 2 4 -18 195.07 151.74 36.19 o 3 4 -18 13.33 53.67 30.67 o 4 4 -18 24.50 -41.76 27.84 o -2 5 -18 28.85 -16.09 25.12 o -1 5 -18 175.67 170.24 33.84 o 0 5 -18 9.09 4.77 25.72 o 1 5 -18 88.22 68.64 31.73 o 2 5 -18 35.88 15.54 31.37 o 0 1 -17 165.64 169.25 26.52 o 1 1 -17 781.40 837.96 45.66 o -1 2 -17 882.05 966.82 47.95 o 0 2 -17 226.75 180.51 28.37 o 1 2 -17 141.15 163.37 28.50 o 2 2 -17 36.33 55.04 25.39 o -2 3 -17 38.95 53.43 23.69 o -1 3 -17 268.93 318.01 33.43 o 0 3 -17 39.91 22.48 23.51 o 1 3 -17 29.57 31.70 25.41 o 2 3 -17 320.07 339.20 38.77 o 3 3 -17 29.25 53.65 26.34 o -3 4 -17 246.78 289.95 35.83 o -2 4 -17 67.09 65.24 25.57 o -1 4 -17 12.80 -14.31 24.75 o 0 4 -17 192.48 187.70 31.64 o 1 4 -17 331.30 336.77 39.21 o 2 4 -17 70.79 59.43 28.75 o 3 4 -17 14.17 84.80 28.72 o 4 4 -17 138.52 185.14 35.66 o -3 5 -17 72.37 108.33 28.15 o -2 5 -17 52.82 61.80 25.90 o -1 5 -17 68.16 -25.50 27.86 o 0 5 -17 16.29 45.90 25.19 o 1 5 -17 8.37 19.98 29.43 o 2 5 -17 17.04 26.52 27.07 o 3 5 -17 67.50 8.70 28.92 o -1 6 -17 44.74 49.54 26.27 o 0 6 -17 49.01 -2.69 26.45 o 1 6 -17 146.10 188.48 34.57 o 0 0 -16 1302.16 1336.95 49.81 o 0 1 -16 295.84 367.72 31.37 o 1 1 -16 2.65 -2.12 20.82 o -1 2 -16 310.81 296.22 31.02 o 0 2 -16 381.15 394.51 34.73 o 1 2 -16 13.78 19.74 22.63 o 2 2 -16 57.07 6.80 24.11 o -2 3 -16 229.75 221.97 29.41 o -1 3 -16 453.20 463.63 40.25 o 0 3 -16 86.76 82.88 25.57 o 1 3 -16 115.30 191.17 29.67 o 2 3 -16 13.84 -17.97 24.48 o 3 3 -16 23.21 25.72 25.94 o -3 4 -16 23.87 -13.14 25.83 o -2 4 -16 149.89 132.60 27.71 o -1 4 -16 155.88 214.44 32.41 o 0 4 -16 63.34 50.71 26.98 o 1 4 -16 28.94 0.00 24.11 o 2 4 -16 151.96 119.00 30.40 o 3 4 -16 39.13 31.81 27.66 o 4 4 -16 33.61 19.21 28.92 o -4 5 -16 6.71 -38.51 25.68 o -3 5 -16 0.05 34.07 24.24 o -2 5 -16 105.09 78.42 28.46 o -1 5 -16 55.85 79.52 26.43 o 0 5 -16 15.48 60.91 24.09 o 1 5 -16 142.41 166.49 30.97 o 2 5 -16 166.40 164.81 32.61 o 3 5 -16 269.05 359.53 40.62 o 4 5 -16 111.85 123.77 34.18 o -2 6 -16 11.74 -6.53 24.00 o -1 6 -16 15.91 53.07 23.80 o 0 6 -16 40.80 55.55 27.53 o 1 6 -16 33.90 79.19 28.28 o 2 6 -16 1.12 12.74 26.65 o 0 1 -15 254.70 271.42 29.21 o 1 1 -15 370.19 347.48 33.45 o -1 2 -15 862.28 942.63 42.43 o 0 2 -15 565.58 595.63 35.85 o 1 2 -15 412.24 460.45 37.62 o 2 2 -15 41.55 40.16 23.45 o -2 3 -15 217.90 190.57 28.33 o -1 3 -15 330.67 294.58 33.23 o 0 3 -15 349.89 390.40 36.32 o 1 3 -15 203.07 220.31 28.94 o 2 3 -15 347.96 348.56 34.86 o 3 3 -15 168.82 113.92 30.27 o -3 4 -15 461.94 385.01 38.70 o -2 4 -15 178.27 217.84 28.79 o -1 4 -15 144.70 168.61 28.97 o 0 4 -15 53.93 33.27 24.79 o 1 4 -15 453.62 417.66 40.93 o 2 4 -15 281.43 239.37 33.76 o 3 4 -15 578.91 586.65 47.49 o 4 4 -15 286.95 340.00 37.05 o -4 5 -15 3.29 52.26 25.10 o -3 5 -15 3.21 60.78 24.97 o -2 5 -15 108.67 119.90 26.34 o -1 5 -15 193.83 172.76 28.79 o 0 5 -15 174.77 172.16 30.05 o 1 5 -15 163.25 150.77 31.84 o 2 5 -15 0.20 -11.88 23.51 o 3 5 -15 31.54 -23.09 29.58 o 4 5 -15 136.74 216.01 35.41 o -3 6 -15 114.98 110.34 26.54 o -2 6 -15 200.87 265.66 32.76 o -1 6 -15 224.62 266.76 32.50 o 0 6 -15 47.35 27.51 26.78 o 1 6 -15 135.64 171.12 31.57 o 2 6 -15 0.01 -6.93 26.18 o 3 6 -15 17.18 -42.36 28.24 o 0 7 -15 44.04 62.46 27.22 o 0 1 -14 53.79 18.57 19.54 o 1 1 -14 74.41 67.45 21.33 o -1 2 -14 159.31 150.30 23.87 o 0 2 -14 94.28 109.57 21.59 o 1 2 -14 219.48 236.85 26.56 o 2 2 -14 1498.78 1519.51 54.31 o -2 3 -14 178.15 142.64 24.62 o -1 3 -14 157.97 152.98 27.46 o 0 3 -14 408.18 436.56 34.51 o 1 3 -14 621.67 608.44 38.33 o 2 3 -14 726.52 676.44 42.34 o 3 3 -14 379.10 419.43 39.92 o -3 4 -14 481.99 505.91 41.90 o -2 4 -14 1282.05 1182.54 48.99 o -1 4 -14 16.76 15.92 21.75 o 0 4 -14 542.34 602.41 39.54 o 1 4 -14 23.27 85.18 23.60 o 2 4 -14 56.07 41.13 25.28 o 3 4 -14 2.67 6.87 23.69 o 4 4 -14 34.14 9.98 25.81 o -4 5 -14 252.88 258.31 33.12 o -3 5 -14 593.61 631.88 43.01 o -2 5 -14 66.49 32.74 23.31 o -1 5 -14 67.71 71.69 24.88 o 0 5 -14 2.35 -0.79 21.64 o 1 5 -14 55.40 69.96 25.57 o 2 5 -14 21.64 30.49 25.01 o 3 5 -14 6.96 65.64 25.72 o 4 5 -14 20.10 64.38 28.50 o 5 5 -14 82.87 109.22 33.29 o -4 6 -14 170.96 215.01 32.06 o -3 6 -14 258.14 316.92 34.60 o -2 6 -14 135.28 114.54 26.49 o -1 6 -14 48.01 26.58 24.02 o 0 6 -14 447.07 500.52 43.89 o 1 6 -14 39.65 30.97 27.09 o 2 6 -14 51.07 50.45 27.62 o 3 6 -14 157.52 195.08 35.74 o 4 6 -14 3.16 27.11 27.40 o -2 7 -14 62.46 78.24 26.07 o -1 7 -14 14.63 21.08 23.93 o 0 7 -14 221.76 184.55 35.46 o 1 7 -14 98.89 85.53 32.03 o 2 7 -14 60.54 51.82 29.34 o 0 1 -13 189.76 164.85 22.87 o 1 1 -13 166.32 141.91 22.74 o -1 2 -13 501.04 503.30 31.22 o 0 2 -13 29.24 19.98 19.98 o 1 2 -13 215.90 222.21 25.28 o 2 2 -13 299.79 295.51 31.42 o -2 3 -13 222.55 185.41 27.57 o -1 3 -13 216.22 196.56 25.65 o 0 3 -13 121.69 162.36 23.16 o 1 3 -13 14.62 -2.27 21.48 o 2 3 -13 78.38 58.84 23.60 o 3 3 -13 104.67 72.70 27.42 o -3 4 -13 30.81 -0.91 23.62 o -2 4 -13 144.68 136.99 24.95 o -1 4 -13 149.28 109.73 24.37 o 0 4 -13 306.01 344.34 30.86 o 1 4 -13 373.06 378.32 35.17 o 2 4 -13 814.83 835.33 46.16 o 3 4 -13 102.12 122.64 28.08 o 4 4 -13 163.77 179.73 31.97 o -4 5 -13 12.35 59.26 23.45 o -3 5 -13 92.46 20.22 24.40 o -2 5 -13 333.54 289.24 32.19 o -1 5 -13 37.51 49.79 22.89 o 0 5 -13 6.17 -15.12 22.32 o 1 5 -13 172.40 189.96 30.93 o 2 5 -13 11.74 34.95 23.23 o 3 5 -13 7.97 44.33 23.67 o 4 5 -13 32.33 73.14 28.75 o 5 5 -13 20.46 5.34 28.06 o -4 6 -13 23.30 48.02 24.35 o -3 6 -13 9.43 44.53 22.06 o -2 6 -13 52.79 -1.63 24.17 o -1 6 -13 298.15 318.18 32.83 o 0 6 -13 2.70 19.49 21.81 o 1 6 -13 11.25 22.85 23.07 o 2 6 -13 20.58 -34.24 25.08 o 3 6 -13 6.14 -38.88 25.92 o 4 6 -13 23.69 43.16 28.30 o -3 7 -13 15.45 42.39 24.33 o -2 7 -13 56.41 96.08 26.36 o -1 7 -13 78.79 14.92 25.10 o 0 7 -13 134.13 148.98 30.75 o 1 7 -13 133.39 168.63 30.69 o 2 7 -13 214.78 262.33 34.90 o 3 7 -13 89.53 64.51 30.14 o 0 0 -12 5703.08 5776.50 83.17 o 0 1 -12 1815.01 1887.17 49.72 o 1 1 -12 283.77 272.75 25.12 o -1 2 -12 588.98 566.27 32.10 o 0 2 -12 1389.98 1326.03 44.20 o 1 2 -12 12.34 41.59 17.55 o 2 2 -12 211.13 208.88 24.77 o -2 3 -12 1585.37 1563.82 49.61 o -1 3 -12 805.79 792.23 37.64 o 0 3 -12 346.87 303.37 30.62 o 1 3 -12 444.62 462.28 34.31 o 2 3 -12 56.83 43.05 21.04 o 3 3 -12 32.86 42.37 23.87 o -3 4 -12 29.15 15.39 22.21 o -2 4 -12 618.10 666.24 37.24 o -1 4 -12 145.43 144.12 24.86 o 0 4 -12 58.92 120.68 22.61 o 1 4 -12 48.58 29.87 22.19 o 2 4 -12 25.74 -30.14 22.08 o 3 4 -12 6.55 40.87 23.76 o 4 4 -12 137.08 157.44 30.60 o -4 5 -12 33.96 -14.73 21.99 o -3 5 -12 0.00 -11.92 23.27 o -2 5 -12 1200.51 1233.87 51.00 o -1 5 -12 231.91 234.44 28.88 o 0 5 -12 370.47 383.02 35.28 o 1 5 -12 183.67 189.40 28.33 o 2 5 -12 127.45 177.39 28.72 o 3 5 -12 469.34 541.12 43.69 o 4 5 -12 98.16 138.23 29.63 o 5 5 -12 149.50 144.34 33.71 o -5 6 -12 10.21 33.23 24.75 o -4 6 -12 87.15 83.70 26.78 o -3 6 -12 18.07 30.00 23.73 o -2 6 -12 11.75 56.25 21.68 o -1 6 -12 61.74 54.42 24.42 o 0 6 -12 23.11 13.98 23.36 o 1 6 -12 188.85 195.94 30.31 o 2 6 -12 64.03 72.28 27.02 o 3 6 -12 166.30 220.49 35.08 o 4 6 -12 5.95 48.64 26.74 o 5 6 -12 46.79 45.86 31.48 o -3 7 -12 0.54 39.14 25.10 o -2 7 -12 4.59 4.06 21.90 o -1 7 -12 20.72 64.14 22.61 o 0 7 -12 35.13 -12.61 23.82 o 1 7 -12 7.54 0.71 24.31 o 2 7 -12 30.28 -1.04 28.28 o 3 7 -12 180.05 204.00 35.92 o 0 1 -11 58.81 38.06 16.80 o 1 1 -11 374.75 401.75 27.75 o -1 2 -11 430.88 405.83 26.67 o 0 2 -11 653.37 704.34 32.03 o 1 2 -11 147.25 145.03 21.37 o 2 2 -11 193.50 183.86 23.98 o -2 3 -11 25.32 30.18 17.90 o -1 3 -11 370.63 418.06 30.51 o 0 3 -11 423.22 391.11 30.36 o 1 3 -11 288.65 300.72 28.81 o 2 3 -11 78.68 42.01 20.33 o 3 3 -11 129.94 140.77 25.65 o -3 4 -11 1233.65 1329.69 50.62 o -2 4 -11 897.21 866.75 41.31 o -1 4 -11 71.92 90.10 20.64 o 0 4 -11 45.16 61.02 20.44 o 1 4 -11 195.78 231.40 27.49 o 2 4 -11 292.44 308.29 30.82 o 3 4 -11 483.15 514.01 40.89 o 4 4 -11 554.05 587.66 45.24 o -4 5 -11 48.47 -0.60 24.99 o -3 5 -11 342.45 378.41 33.07 o -2 5 -11 188.39 206.76 27.62 o -1 5 -11 58.54 74.89 22.32 o 0 5 -11 102.51 92.24 24.64 o 1 5 -11 441.28 428.06 37.49 o 2 5 -11 25.60 9.45 24.13 o 3 5 -11 264.17 242.08 34.29 o 4 5 -11 153.65 203.51 33.03 o 5 5 -11 109.13 81.51 29.80 o -5 6 -11 209.66 227.62 34.13 o -4 6 -11 79.32 97.91 26.14 o -3 6 -11 47.80 70.52 24.70 o -2 6 -11 357.67 316.00 32.74 o -1 6 -11 288.91 310.19 32.12 o 0 6 -11 397.81 454.34 38.17 o 1 6 -11 151.16 149.93 28.13 o 2 6 -11 59.31 63.34 25.87 o 3 6 -11 196.47 198.96 31.70 o 4 6 -11 3.11 21.66 28.26 o 5 6 -11 37.53 73.65 30.62 o -4 7 -11 111.36 126.62 29.14 o -3 7 -11 27.76 -32.35 21.57 o -2 7 -11 0.27 -32.69 21.79 o -1 7 -11 16.96 -19.19 22.10 o 0 7 -11 81.69 44.55 24.90 o 1 7 -11 241.26 256.76 33.12 o 2 7 -11 105.62 138.87 29.72 o 3 7 -11 139.53 137.34 33.40 o 4 7 -11 0.47 24.55 28.06 o -1 8 -11 174.10 213.89 33.36 o 0 8 -11 91.91 130.99 28.79 o 1 8 -11 43.88 -24.51 25.79 o 0 1 -10 226.37 217.51 22.23 o 1 1 -10 258.08 239.54 23.84 o -1 2 -10 817.08 773.03 32.67 o 0 2 -10 1310.68 1387.20 41.00 o 1 2 -10 622.77 638.26 30.78 o 2 2 -10 2491.22 2482.23 58.48 o -2 3 -10 1018.53 962.25 37.47 o -1 3 -10 485.99 501.74 30.31 o 0 3 -10 67.71 83.23 18.57 o 1 3 -10 327.31 362.32 29.19 o 2 3 -10 508.08 532.29 33.32 o 3 3 -10 201.25 225.68 27.44 o -3 4 -10 148.41 99.57 23.60 o -2 4 -10 494.62 442.48 33.47 o -1 4 -10 108.30 122.80 21.13 o 0 4 -10 9.88 -21.57 19.25 o 1 4 -10 5.26 22.83 18.08 o 2 4 -10 447.55 503.37 34.42 o 3 4 -10 300.04 331.76 32.81 o 4 4 -10 58.94 71.86 25.63 o -4 5 -10 28.88 47.38 22.96 o -3 5 -10 1894.95 1852.60 60.34 o -2 5 -10 6.36 -27.25 18.17 o -1 5 -10 713.78 681.87 40.27 o 0 5 -10 65.51 77.10 21.79 o 1 5 -10 42.49 19.36 21.55 o 2 5 -10 8.44 47.27 22.41 o 3 5 -10 11.15 49.37 24.68 o 4 5 -10 131.49 111.18 29.67 o 5 5 -10 20.41 -36.43 24.29 o -5 6 -10 291.71 264.69 34.37 o -4 6 -10 199.10 247.42 30.14 o -3 6 -10 403.34 403.05 37.60 o -2 6 -10 6.12 -14.48 20.82 o -1 6 -10 379.54 347.13 32.61 o 0 6 -10 494.13 603.34 39.14 o 1 6 -10 198.78 219.94 29.58 o 2 6 -10 104.92 145.91 27.99 o 3 6 -10 125.68 126.02 30.58 o 4 6 -10 15.70 26.32 25.57 o 5 6 -10 136.23 151.76 33.76 o -4 7 -10 111.09 161.12 30.11 o -3 7 -10 358.79 362.96 37.60 o -2 7 -10 6.70 -34.11 22.74 o -1 7 -10 16.82 -28.10 20.00 o 0 7 -10 192.19 206.47 30.33 o 1 7 -10 116.76 153.81 29.56 o 2 7 -10 44.31 89.72 28.55 o 3 7 -10 31.62 83.92 28.83 o 4 7 -10 13.53 33.23 28.02 o -2 8 -10 5.64 -22.89 19.80 o -1 8 -10 147.95 157.28 30.25 o 0 8 -10 93.88 131.30 30.16 o 1 8 -10 41.33 53.69 25.85 o 2 8 -10 0.82 7.57 27.18 o 0 1 -9 1164.98 1159.80 34.57 o 1 1 -9 511.68 475.57 25.83 o -1 2 -9 1982.73 1884.68 45.55 o 0 2 -9 377.97 347.70 24.11 o 1 2 -9 202.08 220.78 23.45 o 2 2 -9 204.97 231.26 23.00 o -2 3 -9 12.79 14.97 14.97 o -1 3 -9 1811.94 1838.93 48.24 o 0 3 -9 557.79 570.13 30.40 o 1 3 -9 1734.77 1810.89 50.56 o 2 3 -9 1284.06 1261.74 44.31 o 3 3 -9 133.86 144.12 24.13 o -3 4 -9 269.04 249.21 26.63 o -2 4 -9 597.90 621.15 32.43 o -1 4 -9 241.19 262.08 26.85 o 0 4 -9 5.44 -2.72 17.90 o 1 4 -9 99.67 118.62 22.08 o 2 4 -9 289.41 287.14 27.93 o 3 4 -9 172.44 270.67 29.32 o 4 4 -9 733.63 765.23 45.26 o -4 5 -9 148.42 148.27 26.23 o -3 5 -9 101.23 -12.54 22.50 o -2 5 -9 8.19 -1.70 20.42 o -1 5 -9 161.91 163.40 24.13 o 0 5 -9 194.48 175.80 24.20 o 1 5 -9 28.53 44.57 21.55 o 2 5 -9 332.67 375.85 35.96 o 3 5 -9 17.55 69.52 24.57 o 4 5 -9 292.36 315.78 36.85 o 5 5 -9 23.35 -34.54 23.03 o -5 6 -9 53.86 112.68 25.41 o -4 6 -9 74.56 57.78 23.82 o -3 6 -9 182.52 208.28 28.94 o -2 6 -9 311.84 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