# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Sm(NAG)3 200607' _shelx_refln_list_code 4 _shelx_F_calc_maximum 250.33 _exptl_crystal_F_000 825.00 _reflns_d_resolution_high 0.7694 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 16.5800 _cell_length_b 16.5800 _cell_length_c 5.9780 _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 1 -7 5593.28 4813.65 111.67 o -2 2 -7 4012.85 3604.82 554.25 o 1 2 -7 4209.40 3549.06 185.13 o -4 3 -7 3049.77 2333.06 329.03 o -1 3 -7 4009.27 3650.99 146.51 o 2 3 -7 4426.39 3476.55 631.03 o -6 4 -7 2111.81 1599.39 245.41 o -3 4 -7 4834.83 3799.53 157.37 o 0 4 -7 3201.92 2612.25 155.48 o 3 4 -7 2402.20 1598.32 632.61 o -8 5 -7 2945.30 2733.37 425.66 o -5 5 -7 2607.30 2447.77 404.05 o -2 5 -7 3630.33 3061.19 145.46 o 1 5 -7 1630.01 1392.37 92.75 o 4 5 -7 2773.81 2804.48 182.25 o -7 6 -7 2734.68 2536.57 268.65 o -4 6 -7 2856.71 2390.58 126.27 o -1 6 -7 2806.41 2390.01 129.50 o 2 6 -7 1455.62 1388.27 70.41 o -6 7 -7 3046.92 2245.62 139.47 o -3 7 -7 2641.88 2048.92 124.98 o 0 7 -7 2373.35 2386.91 87.67 o -8 8 -7 2029.10 2141.26 124.48 o -5 8 -7 3601.08 3092.15 152.77 o -2 8 -7 2666.31 2666.68 139.45 o -4 9 -7 3456.04 2848.96 148.00 o 0 0 -6 721.46 719.72 56.03 o 1 1 -6 7917.10 7382.37 147.65 o -1 2 -6 5261.47 5106.38 147.31 o 2 2 -6 5720.60 5481.30 290.78 o -3 3 -6 6518.09 6259.39 171.85 o 0 3 -6 8794.62 8727.05 406.29 o 3 3 -6 6873.56 6374.90 756.78 o -5 4 -6 6196.05 6166.20 405.97 o -2 4 -6 3274.48 3013.55 121.21 o 1 4 -6 4899.02 4756.02 259.24 o 4 4 -6 1853.33 1848.49 117.26 o -7 5 -6 4363.94 4590.89 108.99 o -4 5 -6 2644.75 2697.63 121.00 o -1 5 -6 7842.55 7787.45 197.86 o 2 5 -6 5934.71 6092.48 262.66 o 5 5 -6 4221.09 4237.79 263.46 o -9 6 -6 3830.19 3941.09 151.91 o -6 6 -6 1942.46 1938.79 90.08 o -3 6 -6 5319.38 5118.84 168.08 o 0 6 -6 4136.86 4222.25 102.18 o 3 6 -6 2748.82 2870.34 91.24 o 6 6 -6 3359.02 3476.76 101.56 o -11 7 -6 5077.54 5443.33 202.14 o -8 7 -6 3405.28 3494.46 96.43 o -5 7 -6 3536.26 3541.10 141.22 o -2 7 -6 7672.29 7494.28 205.08 o 1 7 -6 4824.13 4900.31 127.28 o 4 7 -6 3801.67 4114.98 130.79 o -13 8 -6 3604.25 3711.19 107.77 o -10 8 -6 3704.18 3762.19 133.77 o -7 8 -6 3205.60 3501.49 139.49 o -4 8 -6 6117.08 5874.42 183.46 o -1 8 -6 3482.92 3333.78 139.59 o 2 8 -6 1693.63 1748.81 74.77 o 5 8 -6 2766.33 2975.44 162.59 o -12 9 -6 3280.92 3503.22 145.99 o -9 9 -6 4272.83 4495.86 174.88 o -6 9 -6 3286.40 3351.94 140.43 o -3 9 -6 5608.96 5800.72 186.82 o 0 9 -6 3148.96 3235.87 101.30 o 3 9 -6 3591.04 3807.19 176.22 o -11 10 -6 4874.36 5029.41 291.10 o -8 10 -6 2308.32 2396.51 114.85 o -5 10 -6 4531.68 4638.26 172.09 o -2 10 -6 3287.39 3288.75 144.34 o 1 10 -6 2400.77 2657.72 108.26 o -10 11 -6 2697.37 2492.34 126.69 o -7 11 -6 3938.10 3993.78 160.21 o -4 11 -6 3794.76 3782.20 160.71 o -1 11 -6 2075.84 2165.53 122.75 o -9 12 -6 2778.80 2953.39 132.56 o -6 12 -6 2816.74 3053.44 141.59 o -3 12 -6 2058.39 2272.00 127.59 o -8 13 -6 2600.92 2768.44 133.57 o -5 13 -6 1304.75 1405.75 102.89 o -1 1 -5 7138.14 6975.53 105.95 o -3 2 -5 11676.79 11327.84 325.50 o 0 2 -5 4214.03 4054.66 82.71 o -5 3 -5 15448.50 14700.78 1085.09 o -2 3 -5 3808.65 3531.09 115.48 o 1 3 -5 13154.14 12752.41 573.35 o -7 4 -5 8748.78 8908.25 130.90 o -4 4 -5 10456.66 10200.00 942.35 o -1 4 -5 5422.38 5114.67 141.31 o 2 4 -5 12045.83 11669.08 424.33 o -9 5 -5 3308.67 3364.57 84.56 o -6 5 -5 7842.95 8154.86 126.13 o -3 5 -5 6440.97 6125.64 160.99 o 0 5 -5 10387.74 10274.39 172.70 o 3 5 -5 4281.93 4429.04 96.44 o -11 6 -5 2905.49 2986.71 141.91 o -8 6 -5 5355.10 5700.70 107.55 o -5 6 -5 13873.48 14138.55 244.82 o -2 6 -5 3183.68 3256.60 118.58 o 1 6 -5 7281.78 7782.04 225.63 o 4 6 -5 4751.29 4871.44 106.05 o -13 7 -5 3474.21 3561.40 98.92 o -10 7 -5 2258.35 2260.92 88.14 o -7 7 -5 5346.82 5399.46 104.56 o -4 7 -5 6383.61 6210.18 167.87 o -1 7 -5 5991.93 6104.18 166.30 o 2 7 -5 6796.88 7034.61 196.69 o 5 7 -5 2633.50 2849.15 207.74 o -15 8 -5 2419.48 2235.30 91.46 o -12 8 -5 3777.35 3901.68 99.52 o -9 8 -5 6285.90 6448.98 119.47 o -6 8 -5 5704.03 5758.64 157.23 o -3 8 -5 10117.14 10082.30 214.86 o 0 8 -5 5305.96 5748.68 287.76 o 3 8 -5 4575.92 4495.47 109.43 o 6 8 -5 4191.61 4411.25 171.38 o -14 9 -5 3134.85 3373.53 196.41 o -11 9 -5 3587.78 3674.50 95.31 o -8 9 -5 4459.00 4613.44 141.37 o -5 9 -5 6482.91 6666.73 175.35 o -2 9 -5 5677.57 5702.62 168.13 o 1 9 -5 4183.61 4416.75 108.24 o 4 9 -5 3914.20 3855.84 106.01 o 7 9 -5 2008.45 2125.33 84.71 o -16 10 -5 1764.86 1755.28 76.62 o -13 10 -5 4412.21 4459.81 225.51 o -10 10 -5 4667.98 5059.64 177.40 o -7 10 -5 5854.81 5953.86 166.25 o -4 10 -5 5034.16 5465.89 164.07 o -1 10 -5 2353.34 2783.28 119.88 o 2 10 -5 3711.53 3685.47 104.14 o 5 10 -5 3160.95 3375.18 104.71 o -15 11 -5 2536.86 2532.85 165.31 o -12 11 -5 4034.89 4239.74 400.72 o -9 11 -5 3432.81 3708.19 135.85 o -6 11 -5 2323.95 2481.72 113.33 o -3 11 -5 2848.59 3008.33 126.46 o 0 11 -5 3183.14 3253.58 176.68 o 3 11 -5 2782.22 2740.22 93.59 o -14 12 -5 2755.59 2780.37 108.40 o -11 12 -5 4277.73 4208.65 150.53 o -8 12 -5 1652.21 1748.20 97.13 o -5 12 -5 4049.23 4401.28 155.72 o -2 12 -5 3372.26 3472.93 147.59 o 1 12 -5 2802.83 3122.35 158.14 o -13 13 -5 3463.92 3614.51 268.60 o -10 13 -5 2055.02 2070.32 109.22 o -7 13 -5 3484.68 3370.93 139.85 o -4 13 -5 4115.66 4445.31 158.86 o -1 13 -5 3566.86 3564.65 148.18 o 2 13 -5 2313.83 2385.49 93.90 o -12 14 -5 3491.52 3151.25 137.20 o -9 14 -5 4154.81 4009.91 159.03 o -6 14 -5 4741.53 4809.53 170.31 o -3 14 -5 3467.25 3700.99 155.15 o 0 14 -5 2950.97 3199.76 111.08 o -11 15 -5 3437.01 3574.12 147.40 o -8 15 -5 2494.99 2714.04 128.81 o -5 15 -5 3975.38 3838.09 161.91 o -2 15 -5 2008.01 2126.47 123.17 o -10 16 -5 3030.92 3025.68 148.31 o -7 16 -5 2095.85 2044.98 122.23 o 0 1 -4 18954.84 18349.62 162.57 o -2 2 -4 25963.13 25990.98 211.40 o 1 2 -4 11397.27 11156.55 119.29 o -4 3 -4 12985.90 13076.94 138.54 o -1 3 -4 9409.57 9013.32 160.66 o 2 3 -4 8473.13 7188.81 1318.78 o -6 4 -4 13020.05 13240.67 138.29 o -3 4 -4 5739.66 5623.03 134.17 o 0 4 -4 5835.12 5726.39 90.03 o 3 4 -4 8760.01 9088.27 194.06 o -8 5 -4 6630.16 6609.66 103.24 o -5 5 -4 9785.56 10191.99 234.86 o -2 5 -4 5356.75 5437.32 133.70 o 1 5 -4 4814.09 4925.33 93.11 o 4 5 -4 7256.76 7452.09 113.54 o -10 6 -4 3932.45 4054.67 86.33 o -7 6 -4 14512.89 14794.37 151.08 o -4 6 -4 10719.07 11859.58 195.08 o -1 6 -4 4787.74 5041.86 132.10 o 2 6 -4 9450.74 9336.34 130.15 o 5 6 -4 4867.66 4825.78 99.22 o -12 7 -4 4372.78 4748.94 185.45 o -9 7 -4 5830.32 6029.92 134.56 o -6 7 -4 20076.34 21589.76 259.67 o -3 7 -4 5374.74 5597.77 139.30 o 0 7 -4 11029.20 11220.33 145.27 o 3 7 -4 6692.55 6944.25 117.21 o 6 7 -4 5863.58 5884.90 115.42 o -14 8 -4 3069.31 3173.81 293.83 o -11 8 -4 11037.59 10998.50 146.66 o -8 8 -4 11177.53 11340.87 138.79 o -5 8 -4 13789.31 14902.33 225.53 o -2 8 -4 7073.87 7299.35 165.51 o 1 8 -4 8840.39 9417.25 138.99 o 4 8 -4 7534.02 7887.96 132.57 o 7 8 -4 2083.96 2010.43 73.97 o -16 9 -4 3229.88 3189.08 293.02 o -13 9 -4 3603.70 3712.97 92.87 o -10 9 -4 5100.44 5322.55 101.43 o -7 9 -4 8190.66 8624.36 172.75 o -4 9 -4 6960.60 7455.74 165.74 o -1 9 -4 4989.91 5084.79 145.62 o 2 9 -4 11363.42 11870.60 160.89 o 5 9 -4 2778.65 2794.04 86.92 o 8 9 -4 2661.27 2731.35 237.68 o -18 10 -4 1733.79 1658.82 95.77 o -15 10 -4 3718.72 3581.82 256.78 o -12 10 -4 5680.55 5744.15 119.76 o -9 10 -4 4177.84 4499.64 129.54 o -6 10 -4 10237.10 11108.59 202.04 o -3 10 -4 4553.92 5025.32 143.37 o 0 10 -4 8559.74 8808.36 142.31 o 3 10 -4 5061.65 5225.53 186.93 o 6 10 -4 2254.25 2166.48 107.15 o -17 11 -4 2189.11 2229.70 195.02 o -14 11 -4 2127.39 2210.69 76.92 o -11 11 -4 2827.33 2850.37 81.57 o -8 11 -4 2667.34 2882.17 107.31 o -5 11 -4 6814.88 6883.91 166.88 o -2 11 -4 5498.90 5753.26 159.35 o 1 11 -4 5006.10 5418.85 115.67 o 4 11 -4 3458.70 3384.29 98.17 o 7 11 -4 2569.82 2779.30 115.92 o -16 12 -4 2375.06 2483.12 208.18 o -13 12 -4 4374.34 4596.55 106.99 o -10 12 -4 6104.90 6328.70 163.98 o -7 12 -4 4487.96 4671.89 139.34 o -4 12 -4 8936.40 9473.35 208.75 o -1 12 -4 3646.95 3931.88 143.62 o 2 12 -4 4724.75 4790.97 178.41 o 5 12 -4 1996.57 1988.07 81.81 o -15 13 -4 4369.76 4289.83 112.35 o -12 13 -4 2312.92 2333.27 102.26 o -9 13 -4 3557.92 3682.90 129.05 o -6 13 -4 6411.93 6734.76 179.94 o -3 13 -4 2947.86 3150.05 133.44 o 0 13 -4 2827.97 2938.82 144.96 o 3 13 -4 2635.00 3047.35 256.56 o -17 14 -4 2263.32 2269.93 198.50 o -14 14 -4 4467.87 4598.08 180.21 o -11 14 -4 4383.51 4204.40 146.63 o -8 14 -4 4876.33 4765.74 155.01 o -5 14 -4 4593.74 4698.35 157.63 o -2 14 -4 3512.67 3588.67 138.91 o 1 14 -4 1758.42 1876.85 78.61 o -16 15 -4 2360.38 2350.52 102.94 o -13 15 -4 3137.34 3148.48 134.37 o -10 15 -4 2144.99 2095.70 105.32 o -7 15 -4 3115.81 3290.41 133.53 o -4 15 -4 3845.01 4080.78 149.40 o -1 15 -4 941.10 1141.99 89.62 o -15 16 -4 1903.62 1756.84 101.64 o -12 16 -4 4489.11 4166.72 151.39 o -9 16 -4 3288.46 3330.66 136.60 o -6 16 -4 4587.22 4556.05 167.23 o -3 16 -4 1160.19 1134.35 90.90 o 0 16 -4 2170.76 2388.33 133.72 o -14 17 -4 2053.11 1833.14 111.60 o -11 17 -4 2172.97 2182.46 114.75 o -8 17 -4 1731.18 1781.00 107.59 o -5 17 -4 1985.80 1962.41 116.19 o -10 18 -4 2201.35 2124.00 125.90 o -7 18 -4 1939.57 1921.61 118.40 o 0 0 -3 45113.95 45715.19 396.83 o 1 1 -3 24669.23 23730.76 208.21 o -1 2 -3 32240.71 30562.04 351.77 o 2 2 -3 12264.11 12184.42 333.65 o -3 3 -3 4716.16 4406.19 67.97 o 0 3 -3 29862.76 29224.69 496.81 o 3 3 -3 3510.70 3341.64 61.75 o -5 4 -3 12938.98 13155.70 340.66 o -2 4 -3 9518.76 9149.10 147.27 o 1 4 -3 17661.31 17608.14 188.53 o 4 4 -3 5864.84 5791.05 87.86 o -7 5 -3 4901.32 4688.78 86.72 o -4 5 -3 8784.67 8872.58 139.69 o -1 5 -3 8499.19 8026.03 141.88 o 2 5 -3 16435.81 16364.14 146.49 o 5 5 -3 9613.67 9916.67 166.55 o -9 6 -3 18327.38 18902.79 229.21 o -6 6 -3 7291.77 7307.88 185.08 o -3 6 -3 19574.17 20674.96 225.14 o 0 6 -3 20370.56 21054.67 351.75 o 3 6 -3 6291.33 6183.79 95.70 o 6 6 -3 9837.55 10232.46 134.57 o -11 7 -3 9535.50 10123.17 165.38 o -8 7 -3 15204.91 15453.74 264.45 o -5 7 -3 3298.60 3498.19 93.10 o -2 7 -3 15675.47 15674.52 207.12 o 1 7 -3 12347.73 11830.07 246.66 o 4 7 -3 7006.33 7018.02 206.71 o 7 7 -3 7249.63 7689.19 127.44 o -13 8 -3 12567.17 12924.21 158.74 o -10 8 -3 10021.28 10204.40 126.52 o -7 8 -3 11415.75 12000.18 176.98 o -4 8 -3 17559.12 18429.15 221.54 o -1 8 -3 10860.16 11014.97 184.20 o 2 8 -3 10204.61 10390.90 264.14 o 5 8 -3 4137.19 4244.53 102.84 o 8 8 -3 4666.51 4653.98 351.94 o -15 9 -3 2766.41 2765.50 120.12 o -12 9 -3 8405.54 8463.41 124.80 o -9 9 -3 8587.10 8733.42 114.78 o -6 9 -3 12225.55 12544.20 186.97 o -3 9 -3 7623.75 7771.21 152.66 o 0 9 -3 9606.35 9482.70 128.81 o 3 9 -3 6087.21 6211.32 109.92 o 6 9 -3 5330.73 5393.81 112.72 o 9 9 -3 3586.58 3467.16 416.60 o -17 10 -3 3002.85 2819.49 325.85 o -14 10 -3 4348.69 4467.71 248.42 o -11 10 -3 8166.47 8398.34 121.59 o -8 10 -3 8666.33 8804.99 162.60 o -5 10 -3 11972.23 12856.41 197.49 o -2 10 -3 9449.79 10179.02 188.81 o 1 10 -3 6925.59 7362.37 209.52 o 4 10 -3 3599.19 3600.57 90.88 o 7 10 -3 2479.79 2365.21 259.07 o -19 11 -3 3106.60 3046.08 99.35 o -16 11 -3 2345.72 2249.65 288.59 o -13 11 -3 3758.55 3837.04 227.93 o -10 11 -3 8801.21 9172.77 176.38 o -7 11 -3 8735.81 9415.61 175.99 o -4 11 -3 6364.79 6965.49 155.04 o -1 11 -3 4459.38 4560.90 134.42 o 2 11 -3 5937.97 6428.54 124.31 o 5 11 -3 1379.85 1472.64 63.36 o 8 11 -3 1885.14 1793.03 326.49 o -18 12 -3 2113.62 2124.74 132.96 o -15 12 -3 2342.35 2534.29 203.26 o -12 12 -3 5228.38 5452.06 156.86 o -9 12 -3 5735.26 5831.70 144.73 o -6 12 -3 9025.53 9253.56 180.42 o -3 12 -3 4552.57 4833.04 137.92 o 0 12 -3 5499.79 5963.62 117.00 o 3 12 -3 1562.26 1649.16 69.60 o 6 12 -3 1547.54 1553.96 243.36 o -17 13 -3 2010.89 1929.01 257.19 o -14 13 -3 4169.12 4264.60 161.99 o -11 13 -3 2611.85 2508.01 100.50 o -8 13 -3 12866.49 13001.23 220.90 o -5 13 -3 3814.75 3957.94 128.75 o -2 13 -3 4076.64 4283.76 140.51 o 1 13 -3 3983.97 4319.44 105.18 o 4 13 -3 3707.37 3785.48 106.13 o -19 14 -3 2182.44 2267.15 90.81 o -16 14 -3 1435.76 1387.52 155.55 o -13 14 -3 5422.80 5124.94 150.03 o -10 14 -3 6137.54 5948.78 157.76 o -7 14 -3 4628.59 4806.14 142.25 o -4 14 -3 4248.10 4639.65 145.20 o -1 14 -3 4797.43 4828.78 160.46 o 2 14 -3 4543.58 4642.46 117.99 o 5 14 -3 2109.82 1988.20 252.97 o -18 15 -3 3116.37 2973.80 266.94 o -15 15 -3 1922.30 1712.45 199.94 o -12 15 -3 6878.12 5663.15 163.50 o -9 15 -3 2799.91 2895.03 115.06 o -6 15 -3 4744.39 4787.58 149.65 o -3 15 -3 3905.82 3674.09 139.45 o 0 15 -3 4176.18 4257.73 112.58 o 3 15 -3 3660.20 3564.43 135.16 o -17 16 -3 2610.50 2607.82 177.31 o -14 16 -3 2137.87 1898.81 105.57 o -11 16 -3 4439.84 4181.11 144.59 o -8 16 -3 1923.29 1899.07 99.70 o -5 16 -3 3406.89 3425.01 135.08 o -2 16 -3 3287.08 3423.20 142.04 o 1 16 -3 2588.05 2729.16 189.47 o -16 17 -3 2558.55 2607.13 123.45 o -13 17 -3 2061.53 1747.83 105.57 o -10 17 -3 2372.39 2284.76 115.28 o -7 17 -3 3044.74 3046.27 128.93 o -4 17 -3 3562.98 3809.60 150.82 o -1 17 -3 1280.68 1270.11 97.71 o -15 18 -3 1359.12 1335.71 90.31 o -12 18 -3 4124.93 4134.25 152.47 o -9 18 -3 995.48 1064.14 83.07 o -6 18 -3 3715.71 3817.47 154.49 o -3 18 -3 1451.39 1396.05 100.01 o -14 19 -3 3521.15 3235.84 142.81 o -11 19 -3 1888.90 1766.62 109.30 o -8 19 -3 2540.68 2356.56 125.66 o -5 19 -3 2964.02 3283.16 151.37 o -1 1 -2 6389.40 5936.36 59.66 o -3 2 -2 23741.50 23521.77 265.99 o 0 2 -2 13691.17 13394.31 132.15 o -5 3 -2 30677.68 31575.32 491.04 o -2 3 -2 17369.96 17567.39 227.78 o 1 3 -2 24856.42 25361.67 308.10 o -7 4 -2 28759.83 29868.43 241.62 o -4 4 -2 23537.08 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