# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I41/amd' _shelx_refln_list_code 4 _shelx_F_calc_maximum 406.05 _exptl_crystal_F_000 878.00 _reflns_d_resolution_high 0.7699 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'y+1/4, x+3/4, -z+1/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' '-y+1/4, -x+1/4, -z+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1, -y+1/2, z+1' '-x+1, y+1/2, -z+1' 'y+3/4, x+5/4, -z+3/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' '-y+3/4, -x+3/4, -z+5/4' '-x, -y, -z' '-x, y, z' 'x-1/2, y, -z-1/2' 'x-1/2, -y, z-1/2' '-y-1/4, -x-3/4, z-1/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' 'y-1/4, x-1/4, z-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x, y+1/2, -z' 'x, -y+1/2, z' '-y+1/4, -x-1/4, z+1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' 'y+1/4, x+1/4, z-1/4' _cell_length_a 11.6737 _cell_length_b 11.6737 _cell_length_c 9.2545 _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 2 0 120123.85 103800.52 1445.31 o 2 2 0 31345.38 33542.69 508.34 o 0 4 0 164879.58 162467.22 2784.88 o 2 4 0 40871.75 40355.12 468.28 o 4 4 0 56332.77 57190.05 1038.41 o 0 6 0 70440.62 69461.27 1139.10 o 2 6 0 27378.40 30340.21 338.23 o 4 6 0 32377.58 30085.94 399.98 o 6 6 0 21421.66 22107.48 498.09 o 0 8 0 43476.11 46551.15 790.89 o 2 8 0 27231.67 25022.44 727.55 o 4 8 0 25702.47 26102.18 414.37 o 6 8 0 17288.07 16213.39 323.07 o 8 8 0 13210.69 12791.29 343.68 o 0 10 0 25275.94 26317.11 605.12 o 2 10 0 17562.49 17193.64 304.20 o 4 10 0 16226.50 15506.18 283.33 o 6 10 0 11007.14 10342.03 243.08 o 8 10 0 8037.38 7932.99 185.19 o 10 10 0 4907.71 5023.39 209.67 o 0 12 0 7090.49 6907.54 240.34 o 2 12 0 5611.72 5596.63 149.89 o 4 12 0 5610.35 5655.56 153.02 o 6 12 0 4407.85 4440.85 137.63 o 8 12 0 3633.58 3774.84 131.24 o 0 14 0 5472.39 5260.08 223.38 o 2 14 0 4666.87 4623.92 147.37 o 4 14 0 4230.33 4338.76 149.99 o 0 1 1 68009.60 59250.77 944.11 o 1 2 1 21959.70 26079.18 223.34 o 2 3 1 13877.44 15084.76 127.18 o 1 4 1 18960.38 20285.97 181.26 o 3 4 1 20092.46 22019.61 188.72 o 0 5 1 51088.83 57405.34 615.04 o 2 5 1 32374.80 31806.30 267.19 o 4 5 1 22888.58 25068.04 226.53 o 1 6 1 16191.25 16123.95 140.79 o 3 6 1 15453.25 15590.57 150.02 o 5 6 1 15609.28 14930.53 155.48 o 0 7 1 19185.08 19208.54 226.43 o 2 7 1 8819.44 8858.98 97.44 o 4 7 1 10153.07 9861.74 199.47 o 6 7 1 7803.84 7273.61 106.47 o 1 8 1 15595.15 15165.42 371.76 o 3 8 1 13759.05 13891.61 152.05 o 5 8 1 12362.86 11989.16 147.70 o 7 8 1 7028.99 6935.81 173.19 o 0 9 1 11691.95 11804.58 201.21 o 2 9 1 7816.74 7617.28 106.37 o 4 9 1 7378.46 6878.96 101.04 o 6 9 1 5351.97 5108.16 91.80 o 8 9 1 4448.96 4212.87 90.44 o 1 10 1 9067.72 8648.53 128.37 o 3 10 1 8345.41 8183.17 129.97 o 5 10 1 6685.11 6511.33 102.09 o 7 10 1 4380.84 4099.99 85.63 o 9 10 1 2729.58 2580.55 72.41 o 0 11 1 8058.42 8098.31 180.07 o 2 11 1 6123.55 5863.96 103.87 o 4 11 1 5619.96 5477.88 94.82 o 6 11 1 3979.30 3664.74 95.00 o 8 11 1 3060.41 2896.53 77.39 o 10 11 1 1856.94 1888.68 69.54 o 1 12 1 2925.82 2929.84 73.40 o 3 12 1 2845.15 2919.00 75.00 o 5 12 1 2526.20 2488.92 71.93 o 7 12 1 1953.66 2096.36 69.63 o 9 12 1 1354.94 1362.56 101.84 o 0 13 1 3237.58 3126.32 114.44 o 2 13 1 2627.09 2460.61 71.73 o 4 13 1 2489.45 2359.70 73.65 o 6 13 1 1861.73 1861.46 73.87 o 1 14 1 2373.06 2462.20 81.02 o 3 14 1 2195.17 2265.30 75.43 o 5 14 1 1786.66 1813.04 71.34 o 0 15 1 2052.51 2479.84 242.90 o 1 1 2 69766.94 75414.48 739.33 o 0 2 2 812.90 1410.24 24.96 o 1 3 2 66524.32 63525.10 458.94 o 3 3 2 79558.39 83085.28 825.36 o 0 4 2 383.13 353.51 30.05 o 2 4 2 14.67 155.68 8.45 o 1 5 2 67674.29 69980.49 986.45 o 3 5 2 56908.39 58599.40 481.17 o 5 5 2 51140.12 51314.02 604.12 o 0 6 2 607.09 582.40 47.77 o 2 6 2 104.71 172.35 12.70 o 4 6 2 56.99 60.54 10.37 o 1 7 2 25139.82 24561.11 228.34 o 3 7 2 27683.91 28039.33 246.59 o 5 7 2 22589.87 22894.18 231.55 o 7 7 2 14548.00 14591.20 231.83 o 0 8 2 232.84 256.71 24.18 o 2 8 2 381.14 331.25 17.63 o 4 8 2 208.56 211.20 19.20 o 6 8 2 139.48 113.35 20.42 o 1 9 2 15659.80 15450.26 161.07 o 3 9 2 15461.81 15488.36 171.54 o 5 9 2 12955.77 12279.44 155.02 o 7 9 2 8789.93 8561.73 130.26 o 9 9 2 5478.47 5073.99 168.90 o 0 10 2 75.70 73.62 24.84 o 2 10 2 14.02 22.09 17.13 o 4 10 2 14.60 27.07 19.12 o 6 10 2 0.16 13.08 21.00 o 8 10 2 11.63 15.82 23.21 o 1 11 2 13386.60 13364.78 181.64 o 3 11 2 12546.75 12358.73 162.04 o 5 11 2 9820.62 9508.13 137.79 o 7 11 2 6892.53 6641.23 119.03 o 9 11 2 4177.86 4166.52 95.60 o 0 12 2 2.47 33.41 32.12 o 2 12 2 0.89 12.04 27.18 o 4 12 2 0.25 28.52 24.76 o 6 12 2 0.28 23.42 27.23 o 8 12 2 2.09 1.89 27.10 o 1 13 2 5783.40 5872.74 113.75 o 3 13 2 5465.92 5533.08 110.37 o 5 13 2 4382.85 4444.84 100.32 o 7 13 2 3306.54 3402.89 103.37 o 0 14 2 5.10 -10.22 37.07 o 2 14 2 0.47 -2.77 27.69 o 4 14 2 1.28 -0.30 28.74 o 0 1 3 31144.40 33033.07 382.74 o 1 2 3 9023.50 7966.69 84.57 o 0 3 3 64824.44 73838.77 686.37 o 2 3 3 23295.87 27254.23 187.17 o 1 4 3 18663.65 19461.07 138.35 o 3 4 3 31746.40 31344.22 236.59 o 0 5 3 25527.30 26202.79 260.63 o 2 5 3 16780.09 17778.23 160.83 o 4 5 3 17264.57 17102.21 150.86 o 1 6 3 13664.14 13489.46 114.66 o 3 6 3 19956.14 21255.02 184.59 o 5 6 3 12183.49 11748.25 119.30 o 0 7 3 18154.36 18647.82 209.55 o 2 7 3 11429.50 12227.04 117.55 o 4 7 3 12153.66 11727.21 124.39 o 6 7 3 9049.23 9031.73 112.71 o 1 8 3 8087.59 7905.79 90.27 o 3 8 3 10072.12 10272.44 110.01 o 5 8 3 7234.27 6719.81 119.14 o 7 8 3 5609.75 5647.47 86.73 o 0 9 3 5565.16 5250.59 91.43 o 2 9 3 4578.77 4671.97 88.32 o 4 9 3 4580.45 4346.45 75.16 o 6 9 3 3902.55 3736.40 72.36 o 8 9 3 2804.33 2658.26 64.30 o 1 10 3 7715.46 7617.83 108.50 o 3 10 3 8102.24 7680.85 120.79 o 5 10 3 5548.36 5347.63 97.50 o 7 10 3 4158.00 4024.40 81.01 o 9 10 3 2142.67 2169.68 68.45 o 0 11 3 6966.16 6893.77 158.58 o 2 11 3 6173.73 5953.13 97.38 o 4 11 3 5298.24 5129.38 97.60 o 6 11 3 4004.29 3769.40 84.64 o 8 11 3 2647.22 2588.30 73.81 o 1 12 3 2816.72 2757.43 67.12 o 3 12 3 2984.26 3051.17 85.20 o 5 12 3 2342.45 2393.43 67.18 o 7 12 3 1959.86 2066.86 65.72 o 0 13 3 3039.04 2861.69 109.25 o 2 13 3 2805.84 2837.86 77.34 o 4 13 3 2384.45 2412.69 74.60 o 6 13 3 1842.82 2021.82 71.30 o 1 14 3 2104.83 2177.48 68.51 o 3 14 3 2018.97 2193.92 74.49 o 0 0 4 120775.68 125100.22 3478.05 o 0 2 4 62682.46 64537.09 603.07 o 2 2 4 53323.72 56117.38 502.80 o 1 3 4 5607.68 4639.72 41.19 o 0 4 4 52593.91 51562.33 489.23 o 2 4 4 34892.09 34836.06 227.76 o 4 4 4 29269.35 29236.63 291.01 o 1 5 4 4.31 77.41 16.27 o 3 5 4 1438.54 1568.83 25.08 o 0 6 4 37136.10 38490.77 359.22 o 2 6 4 27932.34 28556.94 204.01 o 4 6 4 22858.93 21888.62 192.29 o 6 6 4 17478.15 17685.01 223.25 o 1 7 4 734.54 608.17 18.01 o 3 7 4 1.14 31.31 10.21 o 5 7 4 238.15 253.01 18.27 o 0 8 4 25054.11 23216.50 811.43 o 2 8 4 21105.17 21460.52 179.84 o 4 8 4 17260.52 17497.49 172.23 o 6 8 4 12903.71 12426.72 148.10 o 8 8 4 9405.49 9234.91 198.30 o 1 9 4 288.14 301.72 19.80 o 3 9 4 666.80 660.21 30.01 o 5 9 4 118.46 122.91 22.49 o 7 9 4 166.56 153.88 23.38 o 0 10 4 14226.14 14771.44 202.07 o 2 10 4 12045.08 11759.33 125.51 o 4 10 4 10317.97 10133.45 145.47 o 6 10 4 7764.23 7437.09 115.33 o 8 10 4 5653.46 5615.97 115.16 o 10 10 4 3515.46 3490.99 142.66 o 1 11 4 108.22 89.67 20.20 o 3 11 4 17.66 28.75 18.72 o 5 11 4 54.81 84.71 27.87 o 7 11 4 4.91 6.67 23.06 o 9 11 4 31.94 35.82 33.35 o 0 12 4 6152.98 6397.88 143.57 o 2 12 4 5535.20 5674.54 90.32 o 4 12 4 4928.91 5135.71 113.39 o 6 12 4 3918.11 4013.20 98.87 o 1 13 4 18.44 52.20 25.43 o 3 13 4 1.58 14.76 27.62 o 5 13 4 5.78 13.20 26.17 o 0 14 4 3724.50 4060.85 137.01 o 2 14 4 3408.02 3684.06 99.28 o 0 1 5 30706.13 30468.71 458.48 o 1 2 5 23571.97 24531.54 190.11 o 0 3 5 17988.96 16966.06 174.42 o 2 3 5 11134.77 10594.22 84.91 o 1 4 5 13396.92 14132.52 107.55 o 3 4 5 8117.48 8149.28 73.15 o 0 5 5 20329.78 22016.81 216.55 o 2 5 5 16779.90 17512.21 132.73 o 4 5 5 10939.96 10732.44 107.38 o 1 6 5 10239.23 10000.58 89.68 o 3 6 5 6802.69 7351.28 79.15 o 5 6 5 8110.78 8115.39 87.39 o 0 7 5 9435.14 8885.60 120.85 o 2 7 5 6994.98 6892.14 71.12 o 4 7 5 5784.75 5836.03 70.74 o 6 7 5 4510.82 4453.07 69.90 o 1 8 5 12774.57 12788.36 115.36 o 3 8 5 9297.92 9340.84 102.83 o 5 8 5 8452.70 8526.76 102.98 o 7 8 5 4755.26 4757.99 76.86 o 0 9 5 9562.17 9775.96 158.72 o 2 9 5 7763.21 7578.94 95.17 o 4 9 5 6297.05 6202.36 92.87 o 6 9 5 4502.26 4266.10 77.22 o 8 9 5 3771.39 3763.48 92.61 o 1 10 5 4498.40 4333.47 72.10 o 3 10 5 3670.06 3873.23 72.82 o 5 10 5 3540.56 3401.48 74.04 o 7 10 5 2351.30 2402.57 65.72 o 9 10 5 1969.93 1958.85 81.22 o 0 11 5 3614.01 3538.52 113.05 o 2 11 5 2999.29 3061.30 75.36 o 4 11 5 2675.17 2620.93 70.28 o 6 11 5 2033.53 2127.10 81.36 o 8 11 5 1746.08 1873.51 71.06 o 1 12 5 2640.32 2721.79 79.23 o 3 12 5 2225.87 2119.94 77.80 o 5 12 5 2026.37 1921.91 79.00 o 0 13 5 2179.76 2278.10 120.21 o 2 13 5 1881.83 2015.84 88.77 o 4 13 5 1716.30 1907.49 78.95 o 1 1 6 32323.45 31199.14 478.45 o 0 2 6 41.62 47.35 23.86 o 1 3 6 32324.10 30055.83 624.15 o 3 3 6 32444.89 34491.84 428.73 o 0 4 6 749.28 800.55 42.87 o 2 4 6 317.74 401.54 20.26 o 1 5 6 23321.68 21919.22 188.62 o 3 5 6 22044.74 21759.14 214.28 o 5 5 6 17128.86 17074.83 296.80 o 0 6 6 387.39 424.65 31.21 o 2 6 6 86.55 82.18 17.28 o 4 6 6 5.31 29.97 16.55 o 1 7 6 16444.66 16161.53 157.23 o 3 7 6 15604.92 16036.59 170.87 o 5 7 6 11918.18 12095.13 141.15 o 7 7 6 8511.83 8723.10 191.55 o 0 8 6 192.46 183.22 28.71 o 2 8 6 386.66 452.41 29.01 o 4 8 6 283.56 259.34 25.19 o 6 8 6 179.27 141.98 28.74 o 1 9 6 10453.23 10128.35 126.06 o 3 9 6 9699.73 9898.87 125.98 o 5 9 6 7871.57 7535.38 111.51 o 7 9 6 5676.97 5445.67 134.74 o 9 9 6 3914.85 3939.94 151.82 o 0 10 6 75.03 149.03 44.12 o 2 10 6 6.70 18.53 22.64 o 4 10 6 6.80 -23.20 25.87 o 6 10 6 0.06 -19.74 24.10 o 8 10 6 16.44 -5.70 35.03 o 1 11 6 6216.53 6383.42 116.57 o 3 11 6 5696.37 6029.01 124.01 o 5 11 6 4686.58 4979.55 215.11 o 7 11 6 3416.64 3805.47 150.31 o 0 12 6 18.20 88.61 43.68 o 2 12 6 0.44 30.67 33.41 o 4 12 6 3.36 -10.79 27.60 o 1 13 6 3855.57 4318.92 145.17 o 0 1 7 4878.90 4889.91 124.09 o 1 2 7 10321.87 9714.14 118.20 o 0 3 7 10516.89 10066.52 240.66 o 2 3 7 15635.64 15355.60 166.48 o 1 4 7 7978.00 7415.06 108.44 o 3 4 7 11399.92 10588.93 140.85 o 0 5 7 4871.89 4505.28 113.78 o 2 5 7 8206.04 8652.55 122.42 o 4 5 7 6229.52 5785.63 102.21 o 1 6 7 7301.87 7052.41 107.47 o 3 6 7 9071.36 9263.59 138.91 o 5 6 7 5598.45 5335.97 108.29 o 0 7 7 5503.05 5470.92 126.75 o 2 7 7 7331.43 7412.86 128.41 o 4 7 7 5486.75 5079.60 105.10 o 6 7 7 4620.84 4565.71 95.47 o 1 8 7 3445.58 3338.31 79.86 o 3 8 7 4116.46 4231.24 105.37 o 5 8 7 2927.76 3048.22 84.33 o 7 8 7 2485.49 2754.62 92.90 o 0 9 7 2357.06 2528.91 119.28 o 2 9 7 3220.21 3326.99 88.93 o 4 9 7 2529.79 2360.59 122.11 o 6 9 7 2364.08 2619.24 91.01 o 8 9 7 1465.09 1512.16 120.53 o 1 10 7 2883.35 3033.64 87.54 o 3 10 7 3028.56 3152.10 92.06 o 5 10 7 2265.32 2415.71 111.53 o 0 11 7 2445.84 2598.46 136.56 o 2 11 7 2833.16 3059.84 111.03 o 4 11 7 2196.06 2244.88 100.64 o 1 12 7 2154.72 2360.15 117.11 o 0 0 8 10192.12 9826.89 405.29 o 0 2 8 17557.31 16691.83 290.69 o 2 2 8 26293.78 25948.63 355.35 o 1 3 8 639.28 653.19 36.70 o 0 4 8 11098.63 11047.60 185.47 o 2 4 8 16348.74 16131.77 189.54 o 4 4 8 10740.18 10775.44 227.32 o 1 5 8 61.16 33.13 27.16 o 3 5 8 78.65 88.79 31.71 o 0 6 8 10338.40 10218.78 196.33 o 2 6 8 13566.18 12803.78 219.66 o 4 6 8 9409.42 8686.23 154.72 o 6 6 8 8044.30 7810.03 190.56 o 1 7 8 52.74 66.31 32.28 o 3 7 8 11.02 11.17 30.93 o 5 7 8 3.40 -28.15 31.50 o 0 8 8 7351.30 7864.70 222.81 o 2 8 8 8884.26 9293.84 162.31 o 4 8 8 6428.72 6453.97 142.99 o 6 8 8 5411.80 5528.84 123.28 o 8 8 8 3651.90 4166.15 269.51 o 1 9 8 68.81 113.57 41.79 o 3 9 8 159.65 169.23 37.36 o 5 9 8 49.78 9.40 40.52 o 0 10 8 4021.10 4121.23 164.81 o 2 10 8 4625.51 4647.26 114.21 o 4 10 8 3614.64 3789.33 141.36 o 1 11 8 40.77 6.78 53.64 o 0 1 9 5969.64 5745.47 139.74 o 1 2 9 8558.05 8130.55 169.18 o 0 3 9 4016.29 4277.28 130.96 o 2 3 9 5786.99 5590.75 97.99 o 1 4 9 4616.04 4474.89 88.49 o 3 4 9 3224.91 3382.88 86.20 o 0 5 9 3125.62 3153.66 119.13 o 2 5 9 4313.88 4184.94 101.07 o 4 5 9 2666.38 2607.20 78.40 o 1 6 9 4462.73 4238.00 98.26 o 3 6 9 3270.98 3558.28 90.70 o 5 6 9 2718.30 2392.58 78.02 o 0 7 9 3320.75 3388.90 126.61 o 2 7 9 3904.94 3947.63 97.55 o 4 7 9 2584.82 2650.72 82.48 o 6 7 9 2286.51 2450.47 81.41 o 1 8 9 3608.13 3623.42 104.52 o 3 8 9 2751.20 2690.11 85.35 o 5 8 9 2274.06 2382.21 87.77 o 0 9 9 2970.42 3364.55 155.72 o 2 9 9 3210.08 3296.77 102.11 o 4 9 9 2326.00 2250.08 118.32 o 1 10 9 1658.77 1729.52 144.21 o 1 1 10 10977.10 10167.93 208.91 o 0 2 10 78.93 113.14 44.67 o 1 3 10 9232.99 9056.31 149.31 o 3 3 10 7751.38 7621.52 220.45 o 0 4 10 130.60 150.25 51.93 o 2 4 10 16.84 -32.63 35.30 o 1 5 10 6541.16 6396.17 172.02 o 3 5 10 5608.33 5509.06 144.25 o 5 5 10 4449.34 4887.41 162.63 o 0 6 10 25.85 114.41 61.03 o 2 6 10 0.04 -5.96 40.14 o 4 6 10 4.00 -46.00 39.31 o 1 7 10 5743.43 5724.55 132.78 o 3 7 10 4818.31 4729.96 122.82 o 0 8 10 2.04 113.94 118.04 o 2 8 10 16.32 56.28 89.00 o 0 1 11 1677.40 1605.59 83.12 o 1 2 11 3713.18 3523.13 100.55 o 0 3 11 1499.64 1506.76 89.27 o 2 3 11 3112.27 3269.11 96.13 o 1 4 11 2742.05 2782.50 84.12 o 3 4 11 2321.10 2247.23 83.84 o 0 5 11 1515.92 1595.89 106.63 o 2 5 11 2663.20 2865.20 107.42 o 1 6 11 2181.22 2315.74 244.61 o 0 0 12 2067.41 2473.70 249.38 o