# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P3(2)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 299.53 _exptl_crystal_F_000 1239.00 _reflns_d_resolution_high 0.8395 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 10.4344 _cell_length_b 10.4344 _cell_length_c 26.3236 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -30 386.85 406.62 94.36 o -1 2 -30 394.82 472.57 101.47 o -3 3 -30 228.18 195.83 77.40 o -2 3 -30 191.84 215.87 80.48 o -1 3 -30 140.90 187.56 78.25 o -1 1 -29 20.49 29.26 39.97 o -3 2 -29 13.19 23.33 41.99 o -2 2 -29 42.44 67.96 50.15 o -1 2 -29 89.37 98.50 50.05 o -4 3 -29 8.10 24.70 48.56 o -3 3 -29 14.59 0.11 43.79 o -2 3 -29 26.79 17.28 38.28 o -1 3 -29 39.68 15.80 44.96 o -4 4 -29 14.36 19.93 62.13 o -3 4 -29 0.70 49.30 50.79 o -2 4 -29 33.84 51.64 51.74 o -1 4 -29 8.83 58.85 55.03 o -1 1 -28 23.04 40.50 46.33 o -3 2 -28 4.82 3.39 39.55 o -2 2 -28 38.86 54.92 49.41 o -1 2 -28 27.06 108.68 57.04 o -5 3 -28 22.31 6.79 50.79 o -4 3 -28 0.94 0.00 46.12 o -3 3 -28 11.51 0.00 35.31 o -2 3 -28 48.05 50.58 51.21 o -1 3 -28 78.08 74.75 58.32 o -5 4 -28 1.82 5.94 53.97 o -4 4 -28 6.21 9.44 47.18 o -3 4 -28 10.08 28.73 46.76 o -2 4 -28 43.09 63.93 50.15 o -1 4 -28 4.82 11.77 45.59 o -4 5 -28 10.17 47.39 58.74 o -3 5 -28 52.42 53.01 57.68 o -2 5 -28 20.06 51.85 58.00 o -1 5 -28 1.24 40.71 47.29 o -1 1 -27 315.75 405.56 89.59 o 1 1 -27 349.07 357.21 85.03 o -3 2 -27 414.10 354.24 88.53 o -2 2 -27 412.57 477.13 96.59 o -1 2 -27 205.52 322.75 85.46 o 2 2 -27 150.79 196.47 73.05 o -5 3 -27 190.83 232.41 77.40 o -4 3 -27 394.12 350.53 89.81 o -3 3 -27 34.35 69.13 51.32 o -2 3 -27 160.97 177.49 65.74 o -1 3 -27 455.59 532.58 105.39 o 3 3 -27 53.65 130.63 66.80 o -6 4 -27 172.71 198.70 83.76 o -5 4 -27 67.27 108.04 65.63 o -4 4 -27 105.18 45.06 56.19 o -3 4 -27 202.42 160.10 71.46 o -2 4 -27 35.01 57.89 49.41 o -1 4 -27 75.41 124.79 66.37 o -5 5 -27 193.47 222.34 85.56 o -4 5 -27 54.23 9.22 47.82 o -3 5 -27 104.24 113.98 66.80 o -2 5 -27 201.85 148.97 69.87 o -1 5 -27 107.21 125.33 64.25 o -4 6 -27 134.32 190.32 78.25 o -3 6 -27 32.78 69.87 60.22 o -2 6 -27 125.16 156.60 76.55 o -1 1 -26 32.69 76.55 48.88 o 1 1 -26 34.43 56.94 49.41 o -3 2 -26 43.46 94.79 55.03 o -2 2 -26 15.31 23.64 41.24 o -1 2 -26 66.06 51.21 48.45 o 0 2 -26 12.26 40.29 46.76 o 1 2 -26 15.77 27.57 44.74 o 2 2 -26 2.86 6.36 44.64 o -5 3 -26 2.05 27.78 44.21 o -4 3 -26 12.89 6.79 43.37 o -3 3 -26 28.46 33.08 46.65 o -2 3 -26 31.91 0.00 32.13 o -1 3 -26 34.74 53.12 42.73 o 0 3 -26 30.51 61.39 47.18 o 2 3 -26 103.72 122.36 64.36 o 3 3 -26 31.34 75.49 55.98 o -6 4 -26 30.74 29.26 52.80 o -5 4 -26 39.51 80.90 57.68 o -4 4 -26 51.51 73.48 55.35 o -3 4 -26 57.98 13.78 44.96 o -2 4 -26 58.67 11.56 43.79 o -1 4 -26 30.04 51.53 48.56 o -6 5 -26 39.68 80.37 70.83 o -5 5 -26 78.35 146.64 70.30 o -4 5 -26 14.12 0.00 37.22 o -3 5 -26 48.08 39.12 53.23 o -2 5 -26 16.25 63.93 52.48 o -1 5 -26 35.76 101.15 57.89 o -6 6 -26 35.55 65.63 66.27 o -5 6 -26 10.05 36.26 60.97 o -4 6 -26 11.02 0.00 44.43 o -3 6 -26 40.55 83.55 58.32 o -2 6 -26 0.45 65.31 57.47 o -1 6 -26 16.35 49.83 52.06 o -1 1 -25 55.38 84.50 49.41 o 0 1 -25 15.36 31.32 27.80 o 1 1 -25 21.20 72.63 45.38 o -3 2 -25 8.01 0.00 39.12 o -2 2 -25 18.81 12.30 34.46 o -1 2 -25 73.41 109.53 56.41 o 0 2 -25 60.81 140.91 58.63 o 1 2 -25 114.41 157.88 58.53 o 2 2 -25 61.75 37.00 50.68 o -5 3 -25 22.99 66.48 51.11 o -4 3 -25 16.45 6.79 44.21 o -3 3 -25 10.16 0.00 39.02 o -2 3 -25 33.42 85.99 52.48 o -1 3 -25 130.48 122.57 60.12 o 0 3 -25 122.03 181.94 65.53 o 2 3 -25 5.22 0.00 42.31 o 3 3 -25 63.39 143.77 62.87 o -7 4 -25 28.35 37.22 53.12 o -6 4 -25 2.43 37.53 50.26 o -5 4 -25 54.61 81.75 55.98 o -4 4 -25 49.46 65.63 53.97 o -3 4 -25 41.01 78.57 54.60 o -2 4 -25 150.83 178.23 67.01 o -1 4 -25 67.65 120.77 56.94 o 0 4 -25 29.43 56.30 45.80 o 3 4 -25 8.59 38.81 46.76 o -7 5 -25 71.89 99.98 64.36 o -6 5 -25 57.92 92.67 66.16 o -5 5 -25 37.18 59.69 55.24 o -4 5 -25 50.67 41.56 53.54 o -3 5 -25 100.46 88.53 61.28 o -2 5 -25 33.35 39.44 46.55 o -1 5 -25 20.00 43.68 42.31 o -6 6 -25 93.12 128.61 69.66 o -5 6 -25 37.91 58.42 58.63 o -4 6 -25 47.47 15.59 50.05 o -3 6 -25 141.32 140.59 72.31 o -2 6 -25 31.44 39.65 46.86 o -1 6 -25 6.05 58.95 55.77 o -5 7 -25 94.76 108.57 71.67 o -4 7 -25 43.91 79.84 64.78 o -3 7 -25 14.97 38.17 56.09 o -2 7 -25 21.17 28.52 59.38 o 0 0 -24 262.73 347.14 74.22 o -1 1 -24 881.87 843.98 97.65 o 0 1 -24 116.38 146.20 38.50 o 1 1 -24 228.90 227.85 65.53 o -3 2 -24 785.38 756.93 106.35 o -2 2 -24 418.46 450.62 88.00 o -1 2 -24 418.41 449.24 88.64 o 0 2 -24 665.41 680.34 69.25 o 1 2 -24 74.89 85.14 47.29 o 2 2 -24 241.56 271.54 75.92 o -5 3 -24 589.74 540.11 98.50 o -4 3 -24 241.74 234.96 75.07 o -3 3 -24 308.04 272.49 76.13 o -2 3 -24 1000.08 980.97 114.09 o -1 3 -24 174.29 126.60 58.42 o 0 3 -24 76.16 31.07 38.81 o 1 3 -24 442.34 418.49 84.40 o 2 3 -24 138.15 213.86 70.61 o 3 3 -24 98.88 135.40 62.03 o -7 4 -24 162.36 149.71 67.33 o -6 4 -24 176.67 204.85 72.21 o -5 4 -24 440.58 512.43 100.20 o -4 4 -24 507.98 539.47 101.04 o -3 4 -24 206.43 173.14 65.53 o -2 4 -24 319.45 330.28 84.82 o -1 4 -24 471.13 628.22 108.25 o 0 4 -24 71.77 106.24 56.09 o 2 4 -24 215.64 263.06 80.05 o 3 4 -24 46.35 80.48 55.56 o 4 4 -24 52.29 116.21 66.27 o -7 5 -24 25.63 26.08 50.79 o -6 5 -24 248.74 213.22 75.17 o -5 5 -24 142.21 144.83 65.84 o -4 5 -24 242.94 234.22 77.82 o -3 5 -24 701.80 667.55 113.13 o -2 5 -24 216.48 297.09 84.82 o -1 5 -24 172.15 211.21 72.10 o -7 6 -24 19.32 33.82 58.53 o -6 6 -24 81.70 102.42 65.21 o -5 6 -24 307.41 249.80 80.90 o -4 6 -24 117.59 148.55 65.74 o -3 6 -24 151.45 158.09 70.83 o -2 6 -24 273.50 361.03 92.67 o -1 6 -24 67.69 125.96 65.84 o -6 7 -24 73.71 83.23 66.69 o -5 7 -24 84.24 33.29 59.48 o -4 7 -24 184.71 71.78 58.32 o -3 7 -24 71.88 80.79 64.78 o -2 7 -24 24.91 0.00 51.85 o -1 7 -24 87.17 69.98 58.63 o -4 8 -24 88.61 32.55 72.84 o -1 1 -23 3.95 30.54 31.28 o 0 1 -23 41.78 34.04 25.68 o 1 1 -23 65.48 61.81 41.24 o -3 2 -23 301.20 267.08 71.67 o -2 2 -23 17.01 11.98 33.61 o -1 2 -23 58.84 64.89 44.85 o 0 2 -23 201.97 174.67 40.43 o 1 2 -23 88.47 43.37 41.88 o 2 2 -23 92.92 80.48 52.06 o -5 3 -23 137.89 153.63 65.95 o -4 3 -23 51.21 47.71 48.77 o -3 3 -23 22.72 51.32 48.45 o -2 3 -23 22.74 6.15 35.10 o -1 3 -23 103.34 123.42 55.45 o 0 3 -23 70.56 71.46 49.62 o 1 3 -23 120.99 87.26 50.58 o 2 3 -23 238.36 189.47 67.22 o 3 3 -23 63.05 155.97 60.65 o -7 4 -23 55.92 127.02 59.80 o -6 4 -23 36.48 58.32 43.15 o -5 4 -23 28.32 39.12 46.12 o -4 4 -23 54.78 51.64 53.12 o -3 4 -23 251.18 215.02 74.54 o -2 4 -23 64.87 42.94 46.02 o -1 4 -23 117.60 160.53 64.47 o 0 4 -23 7.94 18.87 36.79 o 2 4 -23 143.71 141.97 62.03 o 3 4 -23 63.76 110.16 59.16 o 4 4 -23 15.40 3.29 48.14 o -8 5 -23 42.66 102.53 61.92 o -7 5 -23 1.88 21.95 46.86 o -6 5 -23 14.22 35.31 46.55 o -5 5 -23 2.50 61.39 48.24 o -4 5 -23 48.20 56.72 45.70 o -3 5 -23 314.08 332.29 86.31 o -2 5 -23 3.92 56.62 42.73 o -1 5 -23 70.26 103.38 50.47 o 0 5 -23 29.25 67.75 44.74 o 3 5 -23 53.11 82.91 58.53 o -8 6 -23 36.55 86.84 62.98 o -7 6 -23 20.71 53.44 58.42 o -6 6 -23 2.66 43.05 56.41 o -5 6 -23 62.22 30.54 48.67 o -4 6 -23 128.48 90.44 59.27 o -3 6 -23 6.97 4.56 43.15 o -2 6 -23 17.08 46.33 50.58 o -1 6 -23 13.76 44.96 52.91 o -7 7 -23 32.51 112.92 69.02 o -6 7 -23 50.88 73.27 63.09 o -5 7 -23 23.17 20.78 52.17 o -4 7 -23 98.29 95.64 61.71 o -3 7 -23 107.98 99.03 64.36 o -2 7 -23 37.15 54.39 59.38 o -1 7 -23 29.68 26.08 53.65 o -6 8 -23 75.33 52.91 65.42 o -5 8 -23 72.29 86.52 70.72 o -4 8 -23 14.07 0.00 52.70 o -3 8 -23 50.41 40.18 70.61 o -2 8 -23 45.62 31.17 64.89 o -1 1 -22 15.46 44.38 25.72 o 0 1 -22 37.04 46.85 24.64 o 1 1 -22 85.35 81.96 44.96 o -3 2 -22 54.98 84.82 46.12 o -2 2 -22 128.92 56.19 41.88 o -1 2 -22 0.59 0.00 32.13 o 0 2 -22 113.41 96.18 32.62 o 1 2 -22 126.40 146.32 53.12 o 2 2 -22 169.00 181.84 61.18 o -5 3 -22 112.41 126.70 61.39 o -4 3 -22 90.29 116.74 58.10 o -3 3 -22 181.43 174.63 62.98 o -2 3 -22 68.60 62.87 44.64 o -1 3 -22 74.67 61.18 41.03 o 0 3 -22 101.96 168.35 41.37 o 1 3 -22 34.54 20.15 36.16 o 2 3 -22 207.77 213.22 66.06 o 3 3 -22 99.89 83.44 54.71 o -7 4 -22 14.62 17.60 43.58 o -6 4 -22 145.48 109.42 58.85 o -5 4 -22 144.60 199.23 71.78 o -4 4 -22 21.52 39.23 42.20 o -3 4 -22 112.59 136.67 63.30 o -2 4 -22 34.17 47.61 44.64 o -1 4 -22 18.07 2.86 36.47 o 0 4 -22 0.99 2.65 36.79 o 1 4 -22 75.84 72.74 49.62 o 2 4 -22 51.89 55.56 48.45 o 3 4 -22 43.64 78.57 50.89 o 4 4 -22 49.42 100.09 59.80 o -8 5 -22 48.83 71.67 55.56 o -7 5 -22 76.78 143.99 65.63 o -6 5 -22 140.12 132.75 61.92 o -5 5 -22 299.65 272.81 77.61 o -4 5 -22 192.01 211.10 74.96 o -3 5 -22 160.60 115.04 56.83 o -2 5 -22 49.84 33.40 46.86 o -1 5 -22 9.52 53.65 42.31 o 0 5 -22 28.33 32.02 39.76 o 2 5 -22 32.33 40.50 46.86 o 3 5 -22 21.66 0.42 38.59 o -8 6 -22 3.30 47.50 49.41 o -7 6 -22 86.88 94.15 53.97 o -6 6 -22 91.34 76.02 53.76 o -5 6 -22 42.13 47.08 50.68 o -4 6 -22 228.44 198.38 74.43 o -3 6 -22 56.55 61.92 53.12 o -2 6 -22 24.04 46.97 42.73 o -1 6 -22 75.77 100.20 59.06 o -8 7 -22 37.43 44.11 57.89 o -7 7 -22 10.45 79.10 63.51 o -6 7 -22 67.22 40.18 56.09 o -5 7 -22 54.20 6.68 49.73 o -4 7 -22 42.36 86.73 55.45 o -3 7 -22 71.89 88.11 67.12 o -2 7 -22 27.35 23.86 53.76 o -1 7 -22 21.18 26.19 54.29 o -7 8 -22 34.25 66.69 62.24 o -6 8 -22 29.87 75.39 64.89 o -5 8 -22 72.31 106.98 69.87 o -4 8 -22 27.90 31.49 55.88 o -3 8 -22 1.23 0.00 53.44 o -2 8 -22 31.41 49.71 40.82 o -1 8 -22 63.12 59.79 39.11 o 0 0 -21 1628.40 1812.55 124.05 o -1 1 -21 228.44 248.08 40.86 o 0 1 -21 145.58 185.92 37.89 o 1 1 -21 2040.41 1950.39 129.67 o -3 2 -21 354.85 326.35 70.51 o -2 2 -21 683.24 700.42 85.78 o -1 2 -21 2563.75 2781.69 275.46 o 0 2 -21 373.22 405.44 50.92 o 1 2 -21 51.37 86.52 42.52 o 2 2 -21 680.06 719.61 88.22 o -5 3 -21 227.97 206.44 67.01 o -4 3 -21 245.13 339.40 76.98 o -3 3 -21 2768.69 2453.59 158.62 o -2 3 -21 663.25 634.68 94.58 o -1 3 -21 142.41 134.23 52.91 o 0 3 -21 762.65 821.94 62.98 o 1 3 -21 85.68 113.13 51.42 o 2 3 -21 64.05 88.75 49.73 o 3 3 -21 344.54 378.73 84.29 o -7 4 -21 170.31 133.38 58.00 o -6 4 -21 236.66 263.90 74.75 o -5 4 -21 1203.28 1069.82 114.51 o -4 4 -21 601.38 539.26 96.38 o -3 4 -21 661.34 646.45 101.47 o -2 4 -21 1090.16 1175.96 119.18 o -1 4 -21 58.31 80.37 46.02 o 0 4 -21 9.89 27.36 38.28 o 1 4 -21 601.34 639.45 90.76 o 2 4 -21 82.86 73.48 49.62 o 3 4 -21 78.57 176.11 65.95 o 4 4 -21 113.89 162.54 63.83 o -9 5 -21 55.07 81.54 60.44 o -8 5 -21 54.00 103.80 62.77 o -7 5 -21 216.99 245.98 74.33 o -6 5 -21 126.07 144.94 61.28 o -5 5 -21 79.53 133.70 63.83 o -4 5 -21 717.21 759.58 114.19 o -3 5 -21 183.51 228.81 71.36 o -2 5 -21 48.41 33.08 43.05 o -1 5 -21 776.88 858.93 120.66 o 0 5 -21 583.66 634.90 108.68 o 2 5 -21 155.05 137.52 58.74 o 3 5 -21 98.20 54.92 53.01 o 4 5 -21 56.47 59.80 52.17 o -9 6 -21 64.61 37.75 53.76 o -8 6 -21 93.36 134.02 63.62 o -7 6 -21 91.37 148.65 66.48 o -6 6 -21 110.24 148.02 66.16 o -5 6 -21 8.99 33.08 47.18 o -4 6 -21 159.16 227.22 77.08 o -3 6 -21 590.77 563.54 104.54 o -2 6 -21 225.20 236.87 78.88 o -1 6 -21 219.91 157.03 70.19 o 0 6 -21 528.51 720.78 119.60 o 3 6 -21 58.02 106.66 62.66 o -8 7 -21 148.94 163.39 74.75 o -7 7 -21 109.39 139.53 63.62 o -6 7 -21 30.57 121.19 66.37 o -5 7 -21 150.46 183.53 69.87 o -4 7 -21 192.72 184.70 74.75 o -3 7 -21 267.56 265.92 82.17 o -2 7 -21 224.12 202.67 50.18 o -1 7 -21 101.01 125.59 42.43 o 0 7 -21 121.68 199.01 68.81 o 1 7 -21 97.84 95.64 59.80 o -7 8 -21 101.66 154.59 73.58 o -6 8 -21 55.81 91.71 65.74 o -5 8 -21 59.81 72.63 63.19 o -4 8 -21 213.47 143.77 76.23 o -3 8 -21 98.35 127.55 71.46 o -2 8 -21 78.04 110.33 42.40 o -1 8 -21 63.59 85.80 41.21 o -6 9 -21 79.66 64.25 69.13 o -5 9 -21 49.37 102.64 74.96 o -4 9 -21 29.98 20.36 60.54 o -3 9 -21 68.20 76.45 75.70 o -1 1 -20 62.52 62.53 24.32 o 0 1 -20 111.95 96.82 28.37 o 1 1 -20 205.29 190.96 54.07 o -3 2 -20 316.33 330.49 70.93 o -2 2 -20 61.17 63.62 41.67 o -1 2 -20 96.61 82.76 29.32 o 0 2 -20 455.94 502.14 54.06 o 1 2 -20 157.02 126.92 48.45 o 2 2 -20 195.62 244.08 64.47 o -5 3 -20 54.64 104.23 50.58 o -4 3 -20 60.14 19.09 33.08 o -3 3 -20 204.79 201.67 63.09 o -2 3 -20 78.77 77.61 44.64 o -1 3 -20 3.58 34.67 34.14 o 0 3 -20 291.56 315.16 46.69 o 1 3 -20 68.57 91.08 44.85 o 2 3 -20 113.64 132.22 53.23 o 3 3 -20 136.55 187.25 66.27 o -7 4 -20 115.14 117.80 58.00 o -6 4 -20 73.57 69.45 51.32 o -5 4 -20 28.66 29.79 42.73 o -4 4 -20 126.30 115.57 55.66 o -3 4 -20 30.17 41.88 41.88 o -2 4 -20 91.11 77.40 47.08 o -1 4 -20 220.18 249.80 70.83 o 0 4 -20 343.83 355.00 51.42 o 1 4 -20 523.27 506.50 80.58 o 2 4 -20 343.64 398.24 80.37 o 3 4 -20 13.59 29.26 44.00 o 4 4 -20 106.92 123.20 58.63 o -9 5 -20 110.05 168.48 66.80 o -8 5 -20 76.30 101.47 51.21 o -7 5 -20 63.52 76.87 50.05 o -6 5 -20 60.44 99.24 53.01 o -5 5 -20 30.73 49.94 48.24 o -4 5 -20 97.57 74.22 52.06 o -3 5 -20 338.06 314.27 83.13 o -2 5 -20 69.00 37.32 41.78 o -1 5 -20 97.22 137.52 59.06 o 0 5 -20 166.59 304.30 83.44 o 1 5 -20 144.84 190.21 63.30 o 2 5 -20 46.25 19.09 41.24 o 3 5 -20 111.60 137.73 56.09 o 4 5 -20 45.45 76.13 50.58 o -9 6 -20 81.85 88.22 62.98 o -8 6 -20 111.62 95.00 57.04 o -7 6 -20 29.78 52.91 47.18 o -6 6 -20 78.36 127.02 59.06 o -5 6 -20 134.02 145.89 63.93 o -4 6 -20 0.67 26.61 44.00 o -3 6 -20 81.38 65.84 51.74 o -2 6 -20 109.78 83.76 54.92 o -1 6 -20 52.30 43.21 31.71 o 0 6 -20 61.88 75.93 36.68 o 1 6 -20 94.58 217.36 69.98 o 2 6 -20 51.83 60.44 48.77 o 3 6 -20 54.53 87.58 50.36 o -9 7 -20 33.18 5.62 57.26 o -8 7 -20 11.05 39.65 46.86 o -7 7 -20 18.80 38.49 49.30 o -6 7 -20 9.97 36.79 50.47 o -5 7 -20 111.67 137.41 61.81 o -4 7 -20 101.14 106.35 58.85 o -3 7 -20 25.65 0.00 44.21 o -2 7 -20 85.33 97.34 37.85 o -1 7 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