# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' L6,Mo,RT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 269.67 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.8019 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'x-y, x, z+1/6' 'y, -x+y, z+5/6' _cell_length_a 11.0750 _cell_length_b 11.0750 _cell_length_c 24.4000 _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 0 0 -30 93.99 81.53 46.20 o 0 1 -30 59.51 55.47 32.50 o -1 2 -30 62.11 86.47 57.07 o 0 2 -30 12.45 -59.92 141.31 o 0 1 -29 98.71 57.76 112.59 o -1 2 -29 14.36 -14.30 110.48 o 0 2 -29 74.71 67.80 38.39 o -2 3 -29 11.50 1.06 113.32 o -1 3 -29 12.18 29.89 154.90 o 0 3 -29 49.22 -78.97 92.70 o -3 4 -29 95.14 132.54 135.88 o -2 4 -29 18.36 -12.23 41.25 o -1 4 -29 13.58 -95.11 146.75 o 0 1 -28 73.44 4.08 90.88 o -1 2 -28 39.24 26.37 72.01 o 0 2 -28 3.46 45.38 86.76 o -2 3 -28 34.40 8.83 41.25 o -1 3 -28 12.31 -86.96 152.18 o 0 3 -28 5.62 -16.64 101.63 o -3 4 -28 1.75 98.00 36.64 o -2 4 -28 35.86 -67.61 89.68 o -1 4 -28 62.11 29.89 184.79 o 0 4 -28 13.55 -19.76 41.16 o -4 5 -28 36.60 -14.80 69.30 o -3 5 -28 9.36 32.43 103.71 o -2 5 -28 2.95 -24.46 43.48 o -1 5 -28 35.02 -127.72 160.33 o 0 1 -27 118.72 42.46 114.14 o -1 2 -27 75.71 70.66 36.91 o 0 2 -27 75.51 -16.40 110.66 o -2 3 -27 43.26 10.78 34.19 o -1 3 -27 13.62 57.07 144.03 o 0 3 -27 28.39 -0.37 92.40 o -3 4 -27 42.56 -2.01 73.37 o -2 4 -27 36.29 -31.04 38.39 o -1 4 -27 59.91 29.89 144.03 o 0 4 -27 64.35 55.88 40.51 o -4 5 -27 7.61 -6.83 41.69 o -3 5 -27 2.21 -69.30 69.30 o -2 5 -27 3.66 -59.79 141.31 o -1 5 -27 22.34 62.50 38.05 o 0 5 -27 35.94 -5.02 109.67 o -4 6 -27 142.83 217.62 88.32 o -3 6 -27 38.98 -94.28 115.25 o -2 6 -27 3.48 -95.11 163.05 o 0 1 -26 208.73 170.32 85.60 o -1 2 -26 4.18 -86.22 86.22 o 0 2 -26 20.22 51.20 23.96 o -2 3 -26 9.32 -97.10 97.10 o -1 3 -26 36.86 -54.35 105.98 o 0 3 -26 7.98 30.22 33.33 o -3 4 -26 23.66 -30.91 51.63 o -2 4 -26 0.62 -103.29 103.29 o -1 4 -26 27.98 -27.18 133.16 o 0 4 -26 18.05 6.79 26.90 o -4 5 -26 24.23 -82.03 94.98 o -3 5 -26 29.86 95.31 25.82 o -2 5 -26 11.02 -57.07 114.14 o -1 5 -26 34.96 54.35 38.05 o 0 5 -26 1.46 -106.33 106.33 o -5 6 -26 12.90 11.90 48.92 o -4 6 -26 52.72 -23.75 104.62 o -3 6 -26 37.17 23.06 41.69 o -2 6 -26 14.81 59.79 135.88 o -1 6 -26 8.96 -152.18 187.51 o 0 6 -26 25.41 -7.49 116.85 o -4 7 -26 9.52 -15.42 85.49 o -3 7 -26 63.51 86.96 40.76 o 0 1 -25 123.13 67.87 116.85 o -1 2 -25 78.14 -97.08 111.42 o 0 2 -25 157.66 128.13 34.27 o -2 3 -25 45.87 31.50 82.88 o -1 3 -25 0.98 -2.72 29.89 o 0 3 -25 60.27 63.72 81.65 o -3 4 -25 59.75 95.83 91.04 o -2 4 -25 20.81 27.18 80.71 o -1 4 -25 12.03 19.02 35.33 o 0 4 -25 10.51 -45.50 80.97 o -4 5 -25 109.85 123.60 26.90 o -3 5 -25 35.80 8.87 93.75 o -2 5 -25 105.27 54.35 168.49 o -1 5 -25 9.40 -54.35 160.33 o 0 5 -25 114.56 78.26 32.61 o -5 6 -25 57.60 73.23 93.18 o -4 6 -25 16.69 -49.14 77.45 o -3 6 -25 17.03 0.00 92.24 o -2 6 -25 18.35 -29.89 65.22 o -1 6 -25 38.41 -5.44 38.05 o 0 6 -25 2.80 -99.21 99.21 o -6 7 -25 4.03 -33.02 169.85 o -5 7 -25 2.87 10.59 46.20 o -4 7 -25 33.85 -15.34 72.94 o -3 7 -25 15.44 29.89 108.70 o -2 7 -25 21.68 -2.72 35.33 o -1 7 -25 14.16 78.81 40.76 o 0 0 -24 3127.40 3165.91 100.55 o 0 1 -24 328.20 311.64 26.90 o -1 2 -24 187.12 181.54 24.98 o 0 2 -24 93.49 60.61 38.05 o -2 3 -24 49.27 48.43 96.02 o -1 3 -24 10.79 48.92 135.88 o 0 3 -24 247.34 283.28 26.90 o -3 4 -24 141.54 36.56 89.34 o -2 4 -24 82.35 76.94 77.45 o -1 4 -24 18.11 -100.55 111.42 o 0 4 -24 140.42 145.44 39.40 o -4 5 -24 56.85 -131.67 145.39 o -3 5 -24 21.81 57.26 35.33 o -2 5 -24 8.50 -103.27 146.75 o -1 5 -24 131.36 146.75 43.48 o 0 5 -24 19.98 35.33 30.94 o -5 6 -24 76.76 28.53 150.82 o -4 6 -24 57.87 -20.50 138.59 o -3 6 -24 148.69 77.82 82.88 o -2 6 -24 13.03 27.18 119.57 o -1 6 -24 14.62 -8.15 38.05 o 0 6 -24 49.95 40.04 34.05 o -6 7 -24 69.66 116.39 169.85 o -5 7 -24 123.69 119.57 36.64 o -4 7 -24 61.34 110.08 24.98 o -3 7 -24 42.75 0.00 141.31 o -2 7 -24 33.80 59.79 130.44 o -1 7 -24 17.35 -29.89 100.55 o 0 7 -24 20.29 34.94 40.37 o -6 8 -24 2.63 -16.45 108.56 o -5 8 -24 44.92 19.47 71.86 o -4 8 -24 21.48 69.16 36.95 o -3 8 -24 27.16 62.50 116.85 o -2 8 -24 0.87 -95.11 122.29 o 0 1 -23 202.62 244.77 23.96 o -1 2 -23 0.39 27.07 43.48 o 0 2 -23 255.43 199.35 73.37 o -2 3 -23 85.33 22.94 59.79 o -1 3 -23 47.75 46.20 116.85 o 0 3 -23 18.53 16.31 32.61 o -3 4 -23 115.26 111.70 78.81 o -2 4 -23 16.56 -35.46 79.73 o -1 4 -23 36.44 81.53 29.89 o 0 4 -23 12.26 33.15 35.33 o -4 5 -23 23.43 14.27 28.36 o -3 5 -23 33.73 -35.26 80.97 o -2 5 -23 17.94 -24.46 81.53 o -1 5 -23 119.21 97.83 35.33 o 0 5 -23 99.52 154.34 59.79 o -5 6 -23 10.02 -53.84 207.89 o -4 6 -23 38.79 9.14 97.10 o -3 6 -23 0.03 -1.52 38.05 o -2 6 -23 30.88 -5.44 35.33 o -1 6 -23 1.28 38.05 29.89 o 0 6 -23 20.94 39.29 78.35 o -6 7 -23 0.96 -12.79 35.18 o -5 7 -23 28.02 11.78 47.56 o -4 7 -23 14.38 -24.64 85.60 o -3 7 -23 11.99 -103.27 103.27 o -2 7 -23 9.28 -122.29 122.29 o -1 7 -23 5.34 29.89 144.03 o 0 7 -23 0.01 -134.52 134.52 o -7 8 -23 8.15 10.20 93.63 o -6 8 -23 5.27 17.83 89.68 o -5 8 -23 11.22 -89.68 89.68 o -4 8 -23 1.29 13.36 80.30 o -3 8 -23 2.66 -46.20 46.20 o -2 8 -23 1.18 5.44 40.76 o -1 8 -23 12.49 -46.20 46.20 o -5 9 -23 64.88 -61.04 65.22 o -4 9 -23 5.59 54.35 40.76 o 0 1 -22 89.89 117.42 21.14 o -1 2 -22 29.48 -71.33 88.33 o 0 2 -22 355.81 366.95 26.90 o -2 3 -22 213.95 237.21 24.98 o -1 3 -22 296.37 304.36 35.33 o 0 3 -22 0.22 -62.79 111.42 o -3 4 -22 64.98 65.77 28.96 o -2 4 -22 162.18 144.67 23.96 o -1 4 -22 102.27 141.31 32.61 o 0 4 -22 152.74 171.59 23.06 o -4 5 -22 125.64 48.92 68.46 o -3 5 -22 150.14 195.40 23.96 o -2 5 -22 179.95 160.33 35.33 o -1 5 -22 59.67 24.46 119.57 o 0 5 -22 2.24 -148.10 148.10 o -5 6 -22 45.59 75.92 30.85 o -4 6 -22 6.92 2.06 93.75 o -3 6 -22 36.86 28.40 48.92 o -2 6 -22 39.29 0.00 122.29 o -1 6 -22 124.46 119.57 38.05 o 0 6 -22 79.10 -52.99 94.16 o -6 7 -22 35.90 -117.22 117.22 o -5 7 -22 89.34 85.60 26.90 o -4 7 -22 140.81 51.68 116.15 o -3 7 -22 62.82 -105.98 135.88 o -2 7 -22 14.29 40.76 32.61 o -1 7 -22 37.72 -84.24 157.62 o 0 7 -22 9.42 8.15 26.90 o -7 8 -22 8.26 -35.57 111.42 o -6 8 -22 12.64 -49.95 85.60 o -5 8 -22 227.74 281.39 47.56 o -4 8 -22 43.11 -16.31 26.90 o -3 8 -22 169.94 0.00 122.29 o -2 8 -22 48.55 -160.33 160.33 o -1 8 -22 6.46 -29.89 160.33 o 0 8 -22 38.32 -10.78 79.92 o -7 9 -22 75.24 -5.80 94.50 o -6 9 -22 89.15 157.69 30.75 o -5 9 -22 42.70 14.79 93.18 o -4 9 -22 3.31 62.50 114.14 o -3 9 -22 5.25 -182.07 182.07 o -2 9 -22 9.84 0.00 108.70 o 0 1 -21 153.43 156.58 32.61 o -1 2 -21 271.04 258.42 23.06 o 0 2 -21 454.24 446.95 54.35 o -2 3 -21 48.33 61.71 62.50 o -1 3 -21 809.70 741.88 46.20 o 0 3 -21 162.94 171.38 23.06 o -3 4 -21 10.07 -28.20 70.40 o -2 4 -21 79.13 33.85 74.44 o -1 4 -21 297.31 282.62 38.05 o 0 4 -21 100.76 65.22 31.60 o -4 5 -21 12.36 -12.61 31.30 o -3 5 -21 274.29 313.37 26.90 o -2 5 -21 29.59 -21.74 122.29 o -1 5 -21 69.22 -21.74 95.11 o 0 5 -21 257.40 186.88 149.46 o -5 6 -21 148.51 153.49 23.96 o -4 6 -21 266.12 251.37 27.81 o -3 6 -21 138.65 128.39 23.96 o -2 6 -21 50.08 95.11 29.89 o -1 6 -21 114.04 -24.46 116.85 o 0 6 -21 60.76 15.79 85.60 o -6 7 -21 4.86 -17.66 24.98 o -5 7 -21 5.11 -85.11 85.11 o -4 7 -21 5.17 -98.50 100.04 o -3 7 -21 24.60 -154.90 154.90 o -2 7 -21 7.64 -16.31 38.05 o -1 7 -21 96.50 125.01 40.76 o 0 7 -21 289.12 243.98 48.92 o -7 8 -21 15.53 33.04 40.76 o -6 8 -21 125.08 57.07 85.36 o -5 8 -21 217.22 171.86 100.55 o -4 8 -21 148.16 67.56 149.46 o -3 8 -21 83.87 0.00 152.18 o -2 8 -21 12.18 57.07 105.98 o -1 8 -21 70.15 116.85 40.76 o 0 8 -21 16.35 15.67 98.95 o -8 9 -21 43.90 66.58 28.82 o -7 9 -21 36.70 44.71 108.56 o -6 9 -21 126.67 99.59 32.50 o -5 9 -21 15.97 -6.90 107.08 o -4 9 -21 35.37 -182.07 182.07 o -3 9 -21 82.47 -89.68 135.88 o -2 9 -21 25.66 73.37 43.48 o -1 9 -21 23.61 -19.02 43.48 o 0 1 -20 251.72 260.00 23.06 o -1 2 -20 175.53 138.35 36.69 o 0 2 -20 109.71 71.25 22.04 o -2 3 -20 61.42 -65.07 69.18 o -1 3 -20 453.57 554.37 40.76 o 0 3 -20 27.08 -38.05 76.58 o -3 4 -20 14.22 7.38 20.11 o -2 4 -20 9.71 -76.58 76.58 o -1 4 -20 93.19 138.59 29.89 o 0 4 -20 15.15 13.59 19.22 o -4 5 -20 22.43 -15.69 31.25 o -3 5 -20 119.05 -39.11 80.09 o -2 5 -20 79.72 97.83 27.18 o -1 5 -20 152.16 152.18 32.61 o 0 5 -20 16.70 -39.10 44.84 o -5 6 -20 5.76 20.19 20.11 o -4 6 -20 69.58 -32.91 83.43 o -3 6 -20 73.62 -79.62 86.22 o -2 6 -20 20.67 21.74 81.53 o -1 6 -20 83.24 0.00 141.31 o 0 6 -20 127.18 96.47 24.98 o -6 7 -20 145.79 152.89 26.90 o -5 7 -20 10.24 38.05 21.14 o -4 7 -20 33.78 4.35 29.00 o -3 7 -20 76.39 65.22 32.61 o -2 7 -20 11.66 -24.46 81.53 o -1 7 -20 38.72 -135.88 135.88 o 0 7 -20 6.69 44.09 31.02 o -7 8 -20 7.38 6.14 25.89 o -6 8 -20 118.03 136.52 26.70 o -5 8 -20 16.37 -39.46 46.20 o -4 8 -20 10.36 -2.01 30.75 o -3 8 -20 3.36 29.89 32.61 o -2 8 -20 5.74 38.05 35.33 o -1 8 -20 5.80 -149.46 149.46 o 0 8 -20 12.12 -89.99 145.39 o -8 9 -20 64.36 -4.31 42.06 o -7 9 -20 39.05 -11.24 36.33 o -6 9 -20 19.45 29.89 31.55 o -5 9 -20 15.49 -12.38 75.01 o -4 9 -20 8.04 40.76 35.33 o -3 9 -20 20.08 57.07 163.05 o -2 9 -20 33.80 29.89 146.75 o -1 9 -20 9.99 -122.29 154.90 o 0 9 -20 18.46 -99.21 99.21 o -7 10 -20 44.83 116.57 42.01 o -6 10 -20 43.04 -19.68 67.36 o -5 10 -20 23.06 -130.69 153.54 o -4 10 -20 11.30 92.40 141.31 o -3 10 -20 14.57 38.05 40.76 o 0 1 -19 47.83 2.20 23.80 o -1 2 -19 522.71 492.41 24.98 o 0 2 -19 947.87 936.51 40.76 o -2 3 -19 4.42 0.00 17.29 o -1 3 -19 276.35 54.35 122.29 o 0 3 -19 543.91 562.94 27.81 o -3 4 -19 445.31 485.39 27.81 o -2 4 -19 142.72 126.73 21.14 o -1 4 -19 453.53 361.43 38.05 o 0 4 -19 667.99 631.57 39.40 o -4 5 -19 6.23 -75.91 75.91 o -3 5 -19 11.50 -0.52 20.11 o -2 5 -19 23.22 -95.11 95.11 o -1 5 -19 11.59 21.74 73.37 o 0 5 -19 211.34 211.55 81.53 o -5 6 -19 282.86 266.55 25.89 o -4 6 -19 14.99 -40.71 90.07 o -3 6 -19 466.12 434.80 29.74 o -2 6 -19 16.45 65.22 100.55 o -1 6 -19 51.59 48.92 29.89 o 0 6 -19 159.53 156.84 24.98 o -6 7 -19 69.72 55.06 22.04 o -5 7 -19 216.36 224.90 25.89 o -4 7 -19 34.42 -59.64 96.47 o -3 7 -19 117.91 122.29 29.89 o -2 7 -19 80.03 65.22 32.61 o -1 7 -19 112.28 97.83 32.61 o 0 7 -19 42.41 66.43 31.36 o -7 8 -19 63.65 -52.99 105.69 o -6 8 -19 60.31 36.31 97.10 o -5 8 -19 18.80 45.81 88.32 o -4 8 -19 30.06 11.86 30.53 o -3 8 -19 69.43 -103.27 130.44 o -2 8 -19 8.42 -19.02 32.61 o -1 8 -19 52.16 48.92 38.05 o 0 8 -19 2.31 -31.30 31.30 o -8 9 -19 49.44 57.82 27.81 o -7 9 -19 27.34 -35.65 154.90 o -6 9 -19 23.00 -7.17 43.48 o -5 9 -19 5.77 -81.53 97.94 o -4 9 -19 159.43 192.94 40.76 o -3 9 -19 17.01 -84.24 127.72 o -2 9 -19 26.12 -27.18 135.88 o -1 9 -19 16.62 29.89 38.05 o 0 9 -19 11.95 -33.91 152.18 o -8 10 -19 90.58 67.18 42.14 o -7 10 -19 54.68 83.81 38.39 o -6 10 -19 67.48 -95.51 95.51 o -5 10 -19 22.66 -109.48 109.48 o -4 10 -19 16.77 -38.05 38.05 o -3 10 -19 19.49 51.63 43.48 o -2 10 -19 7.28 5.44 38.05 o 0 0 -18 1352.16 1271.80 43.48 o 0 1 -18 1976.64 2059.02 45.05 o -1 2 -18 575.79 610.61 25.89 o 0 2 -18 73.73 32.61 72.34 o -2 3 -18 93.56 2.79 64.85 o -1 3 -18 44.68 57.07 24.46 o 0 3 -18 2021.09 1993.04 45.13 o -3 4 -18 657.90 671.27 28.82 o -2 4 -18 175.93 214.90 76.09 o -1 4 -18 270.23 266.32 32.61 o 0 4 -18 322.84 349.62 44.84 o -4 5 -18 247.42 268.61 23.96 o -3 5 -18 138.53 124.38 21.14 o -2 5 -18 60.25 0.00 105.98 o -1 5 -18 159.09 122.29 32.61 o 0 5 -18 168.38 164.51 23.06 o -5 6 -18 475.88 454.71 29.74 o -4 6 -18 727.79 712.00 30.75 o -3 6 -18 7.71 -21.74 65.77 o -2 6 -18 132.03 119.57 32.61 o -1 6 -18 25.67 -114.14 114.14 o 0 6 -18 434.43 433.77 43.48 o -6 7 -18 51.78 30.91 26.28 o -5 7 -18 186.31 217.40 24.76 o -4 7 -18 167.34 91.11 43.48 o -3 7 -18 351.77 366.87 40.76 o -2 7 -18 629.00 711.99 46.20 o -1 7 -18 55.06 46.20 105.98 o 0 7 -18 40.00 66.76 22.04 o -7 8 -18 192.83 232.81 46.20 o -6 8 -18 57.74 4.35 111.42 o -5 8 -18 30.61 -24.77 85.60 o -4 8 -18 182.65 134.55 92.40 o -3 8 -18 16.89 24.46 122.29 o -2 8 -18 22.07 -48.92 133.16 o -1 8 -18 5.92 -51.63 122.29 o 0 8 -18 22.40 -146.10 188.87 o -8 9 -18 82.79 100.14 25.89 o -7 9 -18 36.55 -36.09 36.46 o -6 9 -18 422.19 442.95 33.59 o -5 9 -18 11.13 -54.35 80.84 o -4 9 -18 16.06 -27.18 127.72 o -3 9 -18 15.04 0.00 92.40 o -2 9 -18 27.48 -54.35 130.44 o -1 9 -18 67.38 -29.89 116.85 o 0 9 -18 68.63 -115.04 149.46 o -9 10 -18 7.24 1.75 29.74 o -8 10 -18 45.02 56.52 41.33 o -7 10 -18 138.99 213.71 70.66 o -6 10 -18 13.31 44.76 33.60 o -5 10 -18 65.96 64.31 25.89 o -4 10 -18 8.53 -57.07 135.88 o -3 10 -18 39.56 59.79 149.46 o -2 10 -18 40.70 -59.79 122.29 o -1 10 -18 17.64 32.61 157.62 o -6 11 -18 11.84 -47.56 47.56 o -5 11 -18 33.90 -5.44 43.48 o 0 1 -17 242.79 224.60 19.22 o -1 2 -17 340.50 340.47 21.14 o 0 2 -17 165.80 169.86 19.22 o -2 3 -17 369.03 389.54 24.46 o -1 3 -17 76.35 54.35 24.46 o 0 3 -17 89.58 54.78 18.18 o -3 4 -17 92.99 81.85 18.18 o -2 4 -17 326.88 251.06 116.85 o -1 4 -17 211.54 51.63 108.70 o 0 4 -17 28.34 34.15 36.69 o -4 5 -17 69.00 19.60 28.59 o -3 5 -17 240.24 242.23 21.14 o -2 5 -17 32.05 -19.02 108.70 o -1 5 -17 277.31 296.21 32.61 o 0 5 -17 523.22 518.34 27.81 o -5 6 -17 49.99 -72.48 72.48 o -4 6 -17 9.53 -78.71 78.71 o -3 6 -17 278.45 275.84 24.98 o -2 6 -17 256.52 263.60 35.33 o -1 6 -17 146.01 62.50 105.98 o 0 6 -17 253.93 188.57 23.96 o -6 7 -17 48.18 0.10 28.53 o -5 7 -17 299.72 318.82 39.40 o -4 7 -17 38.86 25.82 21.14 o -3 7 -17 50.50 43.48 108.70 o -2 7 -17 10.55 19.02 29.89 o -1 7 -17 52.96 67.94 116.85 o 0 7 -17 58.83 -11.69 86.22 o -7 8 -17 115.90 76.09 100.49 o -6 8 -17 156.16 107.14 33.68 o -5 8 -17 4.93 11.61 23.10 o -4 8 -17 243.75 217.14 28.53 o -3 8 -17 67.78 97.83 32.61 o -2 8 -17 21.46 24.46 133.16 o -1 8 -17 52.14 5.44 32.61 o 0 8 -17 44.48 72.01 24.98 o 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