# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Pn, 1746 Friedel pairs' _shelx_refln_list_code 4 _shelx_F_calc_maximum 206.36 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _cell_length_a 6.7884 _cell_length_b 12.0903 _cell_length_c 10.4945 _cell_angle_alpha 90.000 _cell_angle_beta 108.357 _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 1 0 -13 38.99 19.10 33.81 o 3 0 -13 85.05 148.30 45.39 o 5 0 -13 142.64 170.75 46.60 o 1 1 -13 121.97 96.53 27.78 o 2 1 -13 56.44 23.45 37.81 o 3 1 -13 47.92 40.29 25.90 o 4 1 -13 188.60 201.04 40.23 o 5 1 -13 26.20 8.43 24.30 o 1 2 -13 11.42 33.11 34.81 o 2 2 -13 84.90 76.31 27.83 o 3 2 -13 1.75 -9.96 32.16 o 4 2 -13 21.90 -19.01 23.67 o 1 3 -13 69.67 84.11 39.69 o 2 3 -13 31.16 66.22 26.91 o 3 3 -13 61.72 114.49 43.30 o 4 3 -13 5.78 15.11 25.76 o 2 4 -13 45.74 21.00 22.27 o 3 4 -13 188.81 155.43 45.08 o 4 4 -13 9.28 0.17 35.46 o 0 0 -12 140.37 180.85 41.21 o 2 0 -12 129.82 99.34 37.68 o 4 0 -12 1159.66 1086.82 73.45 o 6 0 -12 35.60 19.10 34.81 o -1 1 -12 257.59 303.00 35.07 o 0 1 -12 109.37 140.86 50.80 o 1 1 -12 83.34 62.49 32.68 o 2 1 -12 33.04 26.89 32.64 o 3 1 -12 105.05 79.73 26.41 o 4 1 -12 246.88 160.20 28.43 o 5 1 -12 135.18 110.88 27.90 o 6 1 -12 8.71 3.70 23.48 o -1 2 -12 278.59 322.04 74.65 o 0 2 -12 50.27 27.16 23.20 o 1 2 -12 367.07 396.90 51.83 o 2 2 -12 8.08 35.94 32.42 o 3 2 -12 80.09 36.32 23.74 o 4 2 -12 47.84 54.22 24.54 o 5 2 -12 121.92 107.47 42.69 o 6 2 -12 72.08 77.23 28.18 o -1 3 -12 23.47 -15.27 31.20 o 0 3 -12 387.72 438.07 108.61 o 1 3 -12 40.32 46.42 24.29 o 2 3 -12 91.11 95.12 25.52 o 3 3 -12 16.90 34.99 31.42 o 4 3 -12 13.96 22.53 23.16 o 5 3 -12 48.31 8.26 22.67 o 6 3 -12 149.64 126.14 30.59 o 0 4 -12 229.21 250.77 47.19 o 1 4 -12 114.60 83.29 35.55 o 2 4 -12 435.64 325.24 33.48 o 3 4 -12 32.48 26.80 31.20 o 4 4 -12 11.25 7.75 30.81 o 5 4 -12 1.44 0.59 23.67 o 0 5 -12 52.15 -5.79 30.90 o 1 5 -12 292.65 267.70 47.39 o 2 5 -12 2.33 -7.21 21.28 o 3 5 -12 109.32 134.42 27.68 o 4 5 -12 0.70 34.81 33.72 o 5 5 -12 77.01 54.96 38.03 o 1 6 -12 164.32 214.35 45.39 o 2 6 -12 66.45 7.88 34.29 o 3 6 -12 55.38 61.00 32.24 o 4 6 -12 52.44 73.93 39.38 o 2 7 -12 89.57 117.84 40.95 o 3 7 -12 5.99 23.05 25.08 o -1 0 -11 782.24 887.96 63.62 o 3 0 -11 738.26 902.32 67.10 o 5 0 -11 60.27 46.91 33.03 o 7 0 -11 84.37 60.96 37.68 o -2 1 -11 185.88 212.01 50.98 o -1 1 -11 223.37 237.15 29.05 o 0 1 -11 156.02 169.58 26.09 o 1 1 -11 149.07 170.14 37.94 o 2 1 -11 161.22 167.31 27.37 o 3 1 -11 132.70 143.80 26.17 o 4 1 -11 418.77 383.40 34.54 o 5 1 -11 61.01 66.14 23.59 o 6 1 -11 45.66 61.26 25.35 o 7 1 -11 71.02 58.77 26.60 o -2 2 -11 138.22 140.92 26.70 o -1 2 -11 18.80 27.76 20.26 o 0 2 -11 477.03 620.31 39.47 o 1 2 -11 46.17 2.06 21.21 o 2 2 -11 395.22 498.59 53.78 o 3 2 -11 17.53 16.37 19.91 o 4 2 -11 171.05 130.40 25.26 o 5 2 -11 8.95 36.69 27.35 o 6 2 -11 169.69 141.80 29.00 o 7 2 -11 17.89 -17.45 23.94 o -2 3 -11 18.09 -1.83 28.85 o -1 3 -11 326.34 360.56 33.76 o 0 3 -11 255.75 314.95 47.54 o 1 3 -11 454.12 528.91 37.31 o 2 3 -11 138.44 142.55 37.42 o 3 3 -11 330.83 323.21 49.72 o 4 3 -11 76.17 66.66 41.27 o 5 3 -11 39.05 39.25 21.92 o 6 3 -11 86.40 56.35 25.23 o -2 4 -11 81.97 40.38 34.59 o -1 4 -11 108.63 26.89 29.85 o 0 4 -11 25.47 39.73 30.55 o 1 4 -11 419.52 400.82 33.87 o 2 4 -11 190.47 183.32 27.82 o 3 4 -11 343.27 369.70 47.65 o 4 4 -11 12.40 19.43 21.34 o 5 4 -11 170.08 158.20 28.77 o 6 4 -11 8.31 25.28 23.34 o -1 5 -11 205.42 211.31 42.17 o 0 5 -11 178.12 177.58 39.21 o 1 5 -11 119.87 97.46 24.85 o 3 5 -11 10.67 0.35 27.59 o 4 5 -11 164.40 210.26 41.51 o 5 5 -11 58.23 79.25 37.42 o 6 5 -11 42.57 59.75 32.83 o -1 6 -11 297.57 221.92 44.69 o 0 6 -11 38.08 66.40 34.38 o 1 6 -11 119.74 79.50 34.55 o 2 6 -11 132.13 127.05 25.62 o 3 6 -11 153.90 98.41 26.65 o 4 6 -11 129.38 124.50 37.90 o 5 6 -11 172.13 170.62 43.04 o 6 6 -11 26.02 8.64 24.96 o -1 7 -11 548.74 547.67 61.23 o 0 7 -11 7.30 11.23 30.85 o 1 7 -11 158.58 182.54 42.91 o 2 7 -11 35.78 29.94 21.50 o 3 7 -11 291.51 280.36 45.82 o 4 7 -11 7.81 41.30 33.72 o 5 7 -11 80.96 160.61 44.38 o 0 8 -11 186.41 200.04 44.25 o 1 8 -11 28.72 44.86 34.72 o 2 8 -11 46.12 52.61 36.07 o 3 8 -11 126.16 59.93 23.95 o 4 8 -11 165.62 124.27 29.53 o 2 9 -11 148.10 191.29 44.60 o 3 9 -11 9.41 -14.20 21.53 o -2 0 -10 164.11 159.87 34.59 o 0 0 -10 172.85 171.71 33.90 o 2 0 -10 739.98 796.88 54.13 o 4 0 -10 557.12 650.06 56.00 o 6 0 -10 145.21 148.08 38.68 o -3 1 -10 1.89 9.87 22.74 o -2 1 -10 65.24 63.11 20.70 o -1 1 -10 235.73 249.29 27.60 o 0 1 -10 331.90 388.79 32.42 o 1 1 -10 498.16 514.95 49.95 o 2 1 -10 469.88 420.65 33.61 o 3 1 -10 1003.26 1129.92 45.87 o 4 1 -10 160.78 214.39 27.08 o 5 1 -10 291.36 294.12 31.38 o 6 1 -10 114.88 145.92 26.80 o 7 1 -10 33.40 40.14 24.18 o -3 2 -10 117.80 47.78 30.24 o -2 2 -10 42.50 35.23 19.26 o -1 2 -10 190.24 212.13 26.40 o 0 2 -10 68.82 73.45 30.24 o 1 2 -10 593.77 302.38 35.73 o 2 2 -10 51.95 34.36 19.88 o 3 2 -10 251.59 278.17 28.76 o 4 2 -10 130.56 132.76 24.63 o 5 2 -10 482.32 519.48 41.06 o 6 2 -10 29.57 20.67 21.08 o 7 2 -10 205.62 209.42 31.66 o -3 3 -10 22.97 11.71 28.81 o -2 3 -10 87.29 41.16 27.37 o -1 3 -10 50.41 31.33 18.21 o 0 3 -10 263.42 270.66 28.03 o 1 3 -10 72.17 85.34 48.54 o 2 3 -10 332.82 337.24 43.30 o 3 3 -10 43.91 13.93 19.22 o 4 3 -10 322.89 302.69 30.40 o 5 3 -10 190.48 171.57 28.15 o 6 3 -10 280.04 322.03 34.44 o 7 3 -10 77.11 127.09 29.08 o -3 4 -10 147.53 129.15 38.90 o -2 4 -10 8.52 -35.77 24.50 o -1 4 -10 81.27 89.31 22.38 o 0 4 -10 248.94 220.01 37.68 o 1 4 -10 124.73 106.64 22.98 o 2 4 -10 625.08 632.18 49.65 o 3 4 -10 23.82 24.11 26.80 o 4 4 -10 259.26 235.10 29.65 o 5 4 -10 97.57 139.08 26.38 o 6 4 -10 174.79 197.81 30.74 o 7 4 -10 8.67 29.22 25.49 o -2 5 -10 123.67 160.92 38.90 o -1 5 -10 7.96 12.62 26.46 o 0 5 -10 20.37 -14.49 25.41 o 1 5 -10 558.21 638.65 38.45 o 2 5 -10 108.57 47.72 25.83 o 3 5 -10 191.52 213.22 38.51 o 4 5 -10 51.91 24.50 20.95 o 5 5 -10 441.28 414.17 38.12 o 6 5 -10 18.76 -6.97 20.68 o 7 5 -10 54.28 42.50 25.60 o -2 6 -10 140.86 162.09 40.64 o -1 6 -10 304.52 211.05 39.47 o 0 6 -10 164.34 131.98 36.07 o 1 6 -10 247.29 236.16 36.23 o 2 6 -10 86.08 72.25 21.06 o 3 6 -10 395.48 429.62 48.17 o 4 6 -10 179.15 189.11 39.86 o 5 6 -10 183.92 179.54 41.77 o 6 6 -10 137.85 90.15 27.88 o -2 7 -10 145.72 87.51 36.94 o -1 7 -10 25.37 31.07 30.63 o 0 7 -10 363.93 355.04 47.34 o 1 7 -10 25.97 44.56 30.07 o 2 7 -10 366.27 344.37 32.16 o 3 7 -10 33.58 4.62 20.05 o 4 7 -10 426.89 469.74 54.57 o 5 7 -10 106.65 124.50 40.56 o 6 7 -10 221.43 205.69 51.35 o -1 8 -10 90.57 82.11 36.12 o 0 8 -10 71.68 65.71 32.64 o 1 8 -10 182.27 137.55 36.38 o 2 8 -10 112.90 159.77 25.99 o 3 8 -10 171.81 146.30 36.55 o 4 8 -10 263.05 223.92 30.49 o 5 8 -10 48.66 57.66 38.16 o -1 9 -10 93.32 65.49 36.20 o 0 9 -10 3.65 8.09 30.16 o 1 9 -10 201.87 179.54 41.34 o 2 9 -10 30.14 8.22 30.24 o 3 9 -10 710.30 601.98 57.35 o 4 9 -10 93.96 24.61 34.07 o 5 9 -10 93.96 51.17 39.69 o 1 10 -10 13.91 64.14 34.86 o 2 10 -10 221.40 147.51 40.47 o 3 10 -10 176.57 148.09 28.22 o 4 10 -10 40.24 62.10 39.16 o -3 0 -9 78.69 67.67 28.24 o -1 0 -9 51.13 17.62 22.98 o 1 0 -9 140.24 149.65 32.37 o 3 0 -9 4177.23 4229.57 115.57 o 5 0 -9 78.40 117.79 32.20 o 7 0 -9 471.45 421.48 50.48 o -4 1 -9 32.46 3.70 26.07 o -3 1 -9 213.15 162.71 23.87 o -2 1 -9 214.46 170.42 26.67 o -1 1 -9 35.07 10.29 15.58 o 0 1 -9 14.44 36.77 23.67 o 1 1 -9 119.42 123.30 21.32 o 2 1 -9 164.40 187.16 23.82 o 3 1 -9 280.59 349.90 29.22 o 4 1 -9 512.10 527.12 35.08 o 5 1 -9 18.80 -1.07 18.30 o 6 1 -9 196.18 197.21 27.59 o 7 1 -9 177.51 160.55 27.41 o 8 1 -9 217.22 252.63 33.62 o -4 2 -9 129.00 156.61 38.42 o -3 2 -9 26.86 15.19 26.59 o -2 2 -9 164.63 140.27 22.40 o -1 2 -9 86.67 119.33 20.90 o 0 2 -9 657.74 704.35 33.97 o 1 2 -9 78.84 53.22 26.02 o 2 2 -9 495.03 566.05 33.50 o 3 2 -9 258.95 197.82 24.06 o 4 2 -9 1045.68 1057.15 69.67 o 5 2 -9 224.71 223.94 27.36 o 6 2 -9 439.97 493.16 91.32 o 7 2 -9 4.32 2.31 20.18 o 8 2 -9 228.49 193.35 31.32 o -4 3 -9 37.75 45.39 31.59 o -3 3 -9 35.68 21.89 26.37 o -2 3 -9 3.42 11.73 16.51 o -1 3 -9 443.57 469.46 31.98 o 0 3 -9 205.97 211.18 24.39 o 1 3 -9 222.97 162.75 43.78 o 2 3 -9 112.16 88.64 22.95 o 3 3 -9 241.49 274.55 27.12 o 4 3 -9 238.87 229.93 35.16 o 5 3 -9 731.83 702.84 38.48 o 6 3 -9 67.12 85.26 24.08 o 7 3 -9 160.72 169.53 28.80 o -4 4 -9 27.18 15.36 27.98 o -3 4 -9 147.73 172.19 37.77 o -2 4 -9 102.73 110.13 23.12 o -1 4 -9 198.02 218.73 24.89 o 0 4 -9 115.13 92.71 19.43 o 1 4 -9 787.64 828.61 36.68 o 2 4 -9 94.01 81.20 27.41 o 3 4 -9 231.95 270.82 28.37 o 4 4 -9 40.94 18.81 17.67 o 5 4 -9 918.56 864.07 47.24 o 6 4 -9 43.88 62.85 23.21 o 7 4 -9 118.41 112.73 28.09 o -3 5 -9 2.40 5.37 20.58 o -2 5 -9 27.32 45.52 32.42 o -1 5 -9 33.96 11.27 24.15 o 0 5 -9 246.98 175.80 34.33 o 1 5 -9 34.42 40.74 23.58 o 2 5 -9 502.71 324.31 35.73 o 3 5 -9 107.88 102.22 29.55 o 4 5 -9 622.72 745.72 55.48 o 5 5 -9 85.65 71.24 24.65 o 6 5 -9 291.28 315.82 33.19 o 7 5 -9 56.02 38.34 23.44 o -3 6 -9 60.18 54.26 23.87 o -2 6 -9 747.23 741.95 40.61 o -1 6 -9 285.49 263.18 40.77 o 0 6 -9 94.36 90.68 30.29 o 1 6 -9 149.84 112.21 20.66 o 2 6 -9 160.03 105.86 32.24 o 3 6 -9 402.51 377.01 44.08 o 4 6 -9 250.76 260.30 42.12 o 5 6 -9 68.79 144.54 26.32 o 6 6 -9 288.77 281.98 42.84 o 7 6 -9 31.31 23.38 24.59 o -3 7 -9 58.15 54.30 24.50 o -2 7 -9 10.95 1.02 19.32 o -1 7 -9 105.20 82.98 32.03 o 0 7 -9 20.46 80.68 30.24 o 1 7 -9 98.41 75.73 22.04 o 2 7 -9 43.04 34.60 18.62 o 3 7 -9 666.69 668.69 37.15 o 4 7 -9 1.96 -23.76 23.93 o 5 7 -9 236.71 241.77 47.30 o 6 7 -9 12.94 33.94 37.73 o -2 8 -9 78.05 62.49 33.20 o -1 8 -9 33.41 32.42 29.29 o 0 8 -9 76.69 77.93 31.77 o 1 8 -9 113.90 104.65 33.11 o 2 8 -9 32.81 37.66 28.52 o 3 8 -9 451.23 422.62 34.18 o 4 8 -9 230.86 207.73 51.09 o 5 8 -9 86.91 126.67 40.51 o 6 8 -9 19.64 14.14 39.29 o -2 9 -9 38.74 36.94 34.25 o -1 9 -9 13.81 -33.46 25.93 o 0 9 -9 26.20 23.02 28.76 o 1 9 -9 44.80 40.82 29.29 o 2 9 -9 231.20 213.01 27.06 o 3 9 -9 178.83 133.49 46.39 o 4 9 -9 184.84 173.99 35.31 o 5 9 -9 21.50 29.15 36.12 o -1 10 -9 177.03 152.17 42.30 o 0 10 -9 179.33 155.96 38.77 o 1 10 -9 161.64 87.73 33.46 o 2 10 -9 36.48 -10.14 27.54 o 3 10 -9 120.60 68.91 30.46 o 4 10 -9 50.60 55.09 37.20 o 5 10 -9 301.02 280.93 55.26 o 0 11 -9 146.74 177.71 42.38 o 1 11 -9 240.18 154.74 39.08 o 2 11 -9 19.74 22.93 30.72 o 3 11 -9 42.39 16.93 32.16 o 4 11 -9 52.73 7.57 37.68 o -4 0 -8 119.09 129.06 30.85 o -2 0 -8 1435.61 1427.45 63.40 o 2 0 -8 2001.32 2129.17 74.80 o 4 0 -8 82.39 54.35 24.15 o 6 0 -8 258.65 225.67 38.08 o 8 0 -8 448.62 451.16 54.57 o -5 1 -8 192.18 119.97 36.33 o -4 1 -8 319.94 319.40 41.47 o -3 1 -8 480.53 453.57 30.64 o -2 1 -8 450.29 480.64 29.69 o -1 1 -8 168.53 162.33 20.45 o 0 1 -8 20.27 16.51 14.51 o 1 1 -8 146.30 234.42 23.64 o 2 1 -8 315.34 321.26 26.30 o 3 1 -8 1097.05 1197.76 41.66 o 4 1 -8 108.56 120.09 26.65 o 5 1 -8 167.52 225.02 25.50 o 6 1 -8 291.90 240.12 42.73 o 7 1 -8 200.11 228.14 28.73 o 8 1 -8 115.24 100.88 25.98 o -5 2 -8 96.49 75.02 33.20 o -4 2 -8 10.33 18.89 24.80 o -3 2 -8 390.39 378.62 60.75 o -2 2 -8 50.05 58.23 16.63 o -1 2 -8 370.59 329.50 28.00 o 0 2 -8 453.23 471.06 27.56 o 1 2 -8 265.96 251.47 32.72 o 2 2 -8 42.09 62.40 17.01 o 3 2 -8 173.17 202.32 23.35 o 4 2 -8 24.25 41.59 17.36 o 5 2 -8 544.26 616.38 33.54 o 6 2 -8 17.58 11.79 18.61 o 7 2 -8 449.97 427.31 93.80 o 8 2 -8 99.19 70.95 24.41 o -4 3 -8 415.25 467.48 50.35 o -3 3 -8 81.54 61.66 27.63 o -2 3 -8 283.72 304.86 21.04 o -1 3 -8 220.79 203.51 17.70 o 0 3 -8 676.45 708.69 39.52 o 1 3 -8 73.02 45.47 17.32 o 2 3 -8 117.01 117.26 19.86 o 3 3 -8 106.31 131.78 23.89 o 4 3 -8 167.59 162.47 23.07 o 5 3 -8 191.36 177.37 25.00 o 6 3 -8 710.91 697.47 44.10 o 7 3 -8 17.21 19.62 20.83 o 8 3 -8 142.85 90.55 40.38 o -4 4 -8 274.50 221.48 29.98 o -3 4 -8 117.21 131.92 23.98 o -2 4 -8 297.93 293.96 27.04 o -1 4 -8 13.37 -6.38 13.37 o 0 4 -8 313.34 314.54 19.20 o 1 4 -8 124.42 121.96 19.20 o 2 4 -8 68.26 49.82 24.06 o 3 4 -8 9.64 19.12 15.65 o 4 4 -8 422.79 451.84 32.43 o 5 4 -8 173.98 205.67 25.86 o 6 4 -8 607.18 607.81 39.63 o 7 4 -8 137.97 117.89 39.47 o 8 4 -8 146.08 142.29 47.82 o -4 5 -8 56.63 21.84 41.12 o -3 5 -8 312.46 275.71 51.87 o -2 5 -8 302.58 304.03 62.73 o -1 5 -8 163.25 168.92 16.95 o 0 5 -8 229.73 211.82 17.53 o 1 5 -8 972.84 962.71 58.74 o 2 5 -8 26.46 25.24 22.06 o 3 5 -8 76.89 109.09 29.46 o 4 5 -8 267.85 261.73 33.27 o 5 5 -8 416.87 512.97 35.82 o 6 5 -8 36.73 59.29 21.67 o 7 5 -8 254.92 265.49 32.85 o -4 6 -8 180.52 191.35 30.35 o -3 6 -8 195.20 197.77 27.61 o -2 6 -8 457.29 401.96 67.62 o -1 6 -8 102.17 95.98 19.43 o 0 6 -8 88.65 83.08 14.11 o 1 6 -8 49.63 41.27 16.32 o 2 6 -8 149.27 65.94 41.01 o 3 6 -8 158.64 113.14 30.85 o 4 6 -8 239.28 285.72 42.47 o 5 6 -8 214.96 231.45 65.86 o 6 6 -8 259.80 364.96 97.02 o 7 6 -8 351.28 304.99 55.83 o -4 7 -8 227.38 152.77 40.08 o -3 7 -8 20.69 -0.42 19.28 o -2 7 -8 976.30 966.33 59.70 o -1 7 -8 50.96 11.45 28.81 o 0 7 -8 177.58 168.95 21.02 o 1 7 -8 61.12 59.00 17.35 o 2 7 -8 497.17 475.15 31.38 o 3 7 -8 0.28 -22.82 15.22 o 4 7 -8 221.08 156.52 37.60 o 5 7 -8 31.17 9.31 30.90 o 6 7 -8 186.23 163.01 46.39 o 7 7 -8 33.75 -6.88 40.16 o -3 8 -8 333.62 283.30 58.68 o -2 8 -8 233.40 156.80 25.64 o -1 8 -8 83.99 66.89 20.34 o 0 8 -8 5.60 26.24 16.19 o 1 8 -8 57.61 27.94 16.70 o 2 8 -8 105.47 87.63 20.07 o 3 8 -8 324.58 335.30 29.93 o 4 8 -8 124.97 153.95 40.56 o 5 8 -8 34.37 31.94 34.33 o 6 8 -8 28.06 18.62 39.08 o -3 9 -8 141.44 114.23 37.44 o -2 9 -8 62.63 33.18 21.50 o -1 9 -8 40.14 45.96 19.75 o 0 9 -8 2.57 -14.63 14.87 o 1 9 -8 139.43 142.34 32.16 o 2 9 -8 223.62 199.05 24.81 o 3 9 -8 509.58 485.87 34.40 o 4 9 -8 29.93 -5.09 31.29 o 5 9 -8 42.60 54.83 35.46 o 6 9 -8 0.23 -32.90 36.55 o -2 10 -8 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