# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' _CD' _shelx_refln_list_code 4 _shelx_F_calc_maximum 216.67 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8300 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 9.8268 _cell_length_b 4.9326 _cell_length_c 16.7951 _cell_angle_alpha 90.000 _cell_angle_beta 93.910 _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 0 -20 3639.26 3617.76 192.79 o 2 0 -20 4737.58 4970.37 238.31 o -1 1 -19 295.02 331.84 73.12 o 1 1 -19 1443.85 1456.95 84.06 o 3 1 -19 746.46 733.68 51.39 o 0 2 -19 4778.44 4728.18 129.16 o -4 0 -18 5825.01 5838.46 175.71 o -2 0 -18 12266.15 12356.24 391.34 o 0 0 -18 2561.00 2614.21 120.45 o 2 0 -18 9862.65 10191.79 406.80 o 4 0 -18 11994.22 12514.65 449.00 o 6 0 -18 2290.12 2317.58 156.85 o -3 1 -18 3574.10 3588.88 87.92 o -1 1 -18 5369.63 5497.60 218.08 o 1 1 -18 7248.21 7389.07 197.70 o 3 1 -18 2390.26 2489.21 79.81 o 5 1 -18 4843.46 4928.85 170.75 o -2 2 -18 1888.09 1831.14 98.93 o 0 2 -18 1509.74 1511.93 93.16 o 2 2 -18 2886.49 2855.95 92.25 o 4 2 -18 1919.56 1837.74 97.32 o -5 1 -17 1373.07 1225.27 62.94 o -3 1 -17 1864.91 1777.92 58.66 o -1 1 -17 2713.51 2725.34 88.82 o 1 1 -17 2659.60 2523.00 71.33 o 3 1 -17 2217.42 2337.16 79.09 o 5 1 -17 3839.36 4094.31 107.43 o -4 2 -17 723.47 701.08 54.59 o -2 2 -17 5881.99 5808.33 118.23 o 0 2 -17 1786.31 1719.07 68.56 o 2 2 -17 3965.61 4193.23 115.31 o 4 2 -17 3663.81 3695.76 106.80 o -1 3 -17 4210.34 4073.45 124.66 o 1 3 -17 9018.46 9240.21 207.23 o 3 3 -17 2145.48 2303.69 83.91 o -6 0 -16 3285.15 3312.10 123.40 o -4 0 -16 8495.67 8858.54 347.91 o -2 0 -16 13323.85 13356.17 493.64 o 0 0 -16 4628.84 4883.05 128.60 o 2 0 -16 11270.38 11816.42 272.80 o 4 0 -16 4488.23 4760.22 150.39 o 6 0 -16 4994.61 5010.25 226.74 o -5 1 -16 4771.24 4735.17 152.99 o -3 1 -16 2388.05 2355.43 81.23 o -1 1 -16 5656.58 5716.03 143.76 o 1 1 -16 4180.54 4204.51 78.49 o 3 1 -16 2776.57 2819.58 89.91 o 5 1 -16 7782.56 7769.52 250.03 o 7 1 -16 1927.99 1914.74 123.18 o -4 2 -16 808.34 750.55 39.83 o -2 2 -16 1202.94 1117.47 53.46 o 0 2 -16 804.74 806.60 36.14 o 2 2 -16 2083.52 1896.72 87.57 o 4 2 -16 1293.77 1225.34 62.36 o 6 2 -16 808.74 796.65 54.46 o -3 3 -16 67.50 45.04 11.81 o -1 3 -16 86.12 96.40 19.62 o 1 3 -16 535.25 451.14 51.49 o 3 3 -16 224.42 244.83 41.56 o -7 1 -15 1974.78 1953.97 88.47 o -5 1 -15 2145.34 2085.22 80.52 o -3 1 -15 1236.36 1205.60 49.97 o -1 1 -15 6616.78 6746.83 149.08 o 1 1 -15 1178.69 1156.17 30.20 o 3 1 -15 1937.79 1914.27 59.29 o 5 1 -15 1772.88 1750.77 70.34 o 7 1 -15 1108.86 1138.48 80.56 o -6 2 -15 1363.11 1262.02 65.63 o -4 2 -15 5148.21 5047.11 150.67 o -2 2 -15 4063.66 4065.49 122.16 o 0 2 -15 4330.82 4271.97 101.96 o 2 2 -15 11527.56 11478.54 352.95 o 4 2 -15 2021.32 2028.95 85.84 o 6 2 -15 5338.02 5492.57 270.62 o -3 3 -15 3155.34 2898.19 75.34 o -1 3 -15 6593.03 6697.00 159.02 o 1 3 -15 4246.85 4538.38 162.97 o 3 3 -15 7454.20 7782.99 176.55 o 5 3 -15 6067.11 6479.40 155.41 o -6 0 -14 6751.95 7075.24 285.33 o -4 0 -14 14076.87 14668.52 585.07 o -2 0 -14 8196.09 8504.23 267.27 o 0 0 -14 8629.35 9042.08 224.36 o 2 0 -14 11316.00 11833.55 283.38 o 4 0 -14 4621.75 4708.32 105.64 o 6 0 -14 12364.73 12200.11 360.64 o 8 0 -14 4899.39 5080.37 222.47 o -7 1 -14 8244.17 8270.71 160.01 o -5 1 -14 5297.32 5227.25 152.71 o -3 1 -14 3688.55 3873.07 90.95 o -1 1 -14 18566.50 18220.28 335.78 o 1 1 -14 6126.54 6048.06 109.35 o 3 1 -14 8076.95 8346.29 158.62 o 5 1 -14 11902.14 12465.51 254.12 o 7 1 -14 4782.97 4652.84 159.26 o -6 2 -14 897.50 856.45 41.74 o -4 2 -14 4826.92 4598.62 136.67 o -2 2 -14 2289.56 2095.40 62.34 o 0 2 -14 2945.54 2786.75 65.95 o 2 2 -14 7671.76 7577.13 166.49 o 4 2 -14 2409.80 2464.17 82.20 o 6 2 -14 2418.24 2468.44 121.42 o 8 2 -14 1933.82 1885.42 118.82 o -5 3 -14 228.91 165.23 22.89 o -3 3 -14 822.71 737.78 47.49 o -1 3 -14 366.10 311.69 33.59 o 1 3 -14 197.16 239.58 31.70 o 3 3 -14 568.66 500.31 41.06 o 5 3 -14 394.02 421.84 45.28 o -2 4 -14 476.82 472.34 47.05 o 0 4 -14 391.46 455.89 44.97 o 2 4 -14 2152.59 2221.98 88.42 o -7 1 -13 1089.77 953.69 42.57 o -5 1 -13 2224.02 2144.91 69.45 o -3 1 -13 2709.05 2541.75 78.91 o -1 1 -13 1437.94 1334.22 53.96 o 1 1 -13 1307.75 1330.54 41.09 o 3 1 -13 2549.95 2545.94 71.75 o 5 1 -13 690.96 642.20 42.49 o 7 1 -13 1737.75 1707.12 72.70 o 9 1 -13 3300.23 3199.52 113.44 o -6 2 -13 2414.93 2439.16 68.90 o -4 2 -13 10228.66 10290.28 275.12 o -2 2 -13 5753.79 5544.96 115.53 o 0 2 -13 10694.54 10578.32 202.59 o 2 2 -13 6541.17 6495.55 132.58 o 4 2 -13 6463.43 6571.15 172.35 o 6 2 -13 8237.99 8305.51 322.19 o 8 2 -13 2094.92 2204.25 89.62 o -5 3 -13 3708.66 3761.85 90.95 o -3 3 -13 8028.59 7898.92 219.90 o -1 3 -13 7930.12 8143.00 220.75 o 1 3 -13 5645.30 5675.71 156.14 o 3 3 -13 14605.17 15076.51 459.16 o 5 3 -13 3775.03 3902.95 236.23 o 7 3 -13 4111.54 4095.86 133.32 o -2 4 -13 2395.75 2353.12 66.65 o 0 4 -13 5928.94 6034.88 177.06 o 2 4 -13 3786.82 3926.53 128.36 o 4 4 -13 3611.45 3698.70 108.58 o -8 0 -12 4385.44 4411.97 141.95 o -6 0 -12 7606.58 8010.41 250.87 o -4 0 -12 4370.66 4525.50 159.00 o -2 0 -12 1492.54 1521.07 67.14 o 0 0 -12 28570.97 29005.90 719.92 o 2 0 -12 6982.58 6809.22 151.29 o 4 0 -12 4232.70 4420.54 131.82 o 6 0 -12 19707.03 19387.94 900.47 o 8 0 -12 3151.01 2990.55 131.11 o -7 1 -12 8736.42 8815.29 244.28 o -5 1 -12 3675.82 3739.99 89.57 o -3 1 -12 9181.48 9323.14 194.68 o -1 1 -12 10891.09 10839.30 205.48 o 1 1 -12 4464.29 4492.28 75.68 o 3 1 -12 12369.76 12546.14 249.52 o 5 1 -12 4664.94 4742.26 132.64 o 7 1 -12 6338.04 6560.85 177.58 o 9 1 -12 3077.07 3028.21 108.67 o -8 2 -12 1007.25 941.04 70.25 o -6 2 -12 1233.37 1172.65 53.00 o -4 2 -12 5917.59 5835.86 154.32 o -2 2 -12 2729.69 2634.38 76.09 o 0 2 -12 1839.89 1719.15 53.51 o 2 2 -12 2758.12 2751.86 76.24 o 4 2 -12 3073.19 3081.32 129.08 o 6 2 -12 824.21 814.07 55.17 o 8 2 -12 1628.79 1494.63 75.80 o -5 3 -12 436.86 453.24 30.80 o -3 3 -12 176.41 198.19 23.00 o -1 3 -12 308.85 309.75 24.40 o 1 3 -12 122.13 135.41 19.00 o 3 3 -12 69.93 69.21 21.18 o 5 3 -12 84.53 80.10 23.02 o 7 3 -12 21.12 22.35 17.55 o -4 4 -12 2914.27 2763.13 76.25 o -2 4 -12 88.04 70.47 13.10 o 0 4 -12 1944.72 1904.99 68.01 o 2 4 -12 1748.42 1747.82 67.32 o 4 4 -12 769.80 646.06 67.30 o -9 1 -11 586.45 491.31 70.92 o -7 1 -11 683.55 689.16 45.86 o -5 1 -11 1762.37 1691.25 60.12 o -3 1 -11 5371.81 5248.44 126.16 o -1 1 -11 3164.79 3209.76 108.53 o 1 1 -11 2261.64 2234.33 43.07 o 3 1 -11 5570.92 5593.95 115.32 o 5 1 -11 932.25 921.07 40.87 o 7 1 -11 3562.94 3539.40 92.12 o 9 1 -11 2532.51 2500.16 92.20 o -8 2 -11 2337.51 2251.87 113.60 o -6 2 -11 8400.90 8294.44 226.62 o -4 2 -11 7625.29 7715.95 151.28 o -2 2 -11 5558.62 5511.33 113.57 o 0 2 -11 10933.30 11051.37 186.22 o 2 2 -11 3486.22 3631.19 92.68 o 4 2 -11 7852.17 7951.05 205.12 o 6 2 -11 6601.71 6694.93 211.35 o 8 2 -11 1512.76 1513.67 83.00 o -7 3 -11 5672.74 5577.06 180.50 o -5 3 -11 2551.05 2560.13 87.21 o -3 3 -11 10722.99 10434.43 219.66 o -1 3 -11 5686.57 5464.46 112.92 o 1 3 -11 5622.75 5946.54 144.28 o 3 3 -11 11153.69 11335.70 398.77 o 5 3 -11 3886.55 3801.51 162.18 o 7 3 -11 6515.34 6798.55 183.52 o -4 4 -11 3026.20 2867.82 87.25 o -2 4 -11 3962.15 3973.36 121.90 o 0 4 -11 6925.61 7131.80 199.76 o 2 4 -11 4749.86 4801.48 167.28 o 4 4 -11 6011.95 6104.44 182.13 o 6 4 -11 3678.76 3790.55 124.28 o -8 0 -10 851.15 886.72 60.40 o -6 0 -10 16739.57 17399.58 512.30 o -4 0 -10 19528.53 20363.78 519.60 o -2 0 -10 10494.28 10689.29 284.45 o 0 0 -10 37528.18 38614.64 941.47 o 2 0 -10 22334.90 22620.46 453.71 o 4 0 -10 15481.93 15271.89 364.00 o 6 0 -10 7608.64 7518.05 219.55 o 8 0 -10 9884.70 9852.44 287.36 o 10 0 -10 6567.78 6551.77 250.28 o -9 1 -10 7353.96 7189.88 217.24 o -7 1 -10 9830.52 10109.47 214.54 o -5 1 -10 3774.66 3719.44 95.75 o -3 1 -10 15796.88 16019.61 276.37 o -1 1 -10 10913.13 11141.46 207.06 o 1 1 -10 15700.88 15653.88 226.12 o 3 1 -10 10423.45 10554.65 226.61 o 5 1 -10 4851.73 5026.57 107.80 o 7 1 -10 9988.10 10124.21 210.39 o 9 1 -10 2356.26 2238.67 106.20 o -8 2 -10 1815.45 1862.71 127.58 o -6 2 -10 4280.69 4071.82 102.78 o -4 2 -10 3096.09 3068.44 83.76 o -2 2 -10 3649.21 3527.02 96.22 o 0 2 -10 2477.95 2326.84 54.94 o 2 2 -10 1390.00 1491.01 87.29 o 4 2 -10 7221.91 7464.55 183.50 o 6 2 -10 2431.25 2399.48 72.56 o 8 2 -10 1635.66 1515.42 78.51 o -7 3 -10 14.40 4.28 21.32 o -5 3 -10 650.40 640.74 35.94 o -3 3 -10 195.53 191.18 19.81 o -1 3 -10 902.94 871.20 36.70 o 1 3 -10 339.46 382.17 31.00 o 3 3 -10 767.06 773.17 48.45 o 5 3 -10 544.59 558.60 39.76 o 7 3 -10 439.75 456.00 38.84 o -6 4 -10 2517.57 2493.50 114.97 o -4 4 -10 1559.21 1540.52 59.56 o -2 4 -10 338.29 332.59 28.41 o 0 4 -10 2270.14 2272.91 76.28 o 2 4 -10 419.83 445.10 39.22 o 4 4 -10 2380.19 2320.13 113.09 o 6 4 -10 614.67 610.58 64.61 o -1 5 -10 1686.09 1633.27 87.31 o 1 5 -10 4402.54 4439.02 153.57 o -9 1 -9 1643.69 1591.87 168.53 o -7 1 -9 3992.94 3989.10 101.03 o -5 1 -9 5732.50 5768.60 132.30 o -3 1 -9 3700.68 3680.34 84.25 o -1 1 -9 2688.36 2645.39 62.60 o 1 1 -9 11338.73 11228.88 167.01 o 3 1 -9 4771.94 5125.61 132.96 o 5 1 -9 1695.28 1764.71 45.46 o 7 1 -9 6704.40 6670.59 127.69 o 9 1 -9 437.79 431.21 44.97 o -8 2 -9 4790.20 4998.89 226.26 o -6 2 -9 7803.07 8050.75 157.17 o -4 2 -9 4362.60 4411.86 103.46 o -2 2 -9 11644.71 11776.92 207.79 o 0 2 -9 10818.36 10838.08 171.26 o 2 2 -9 3424.51 3603.26 91.86 o 4 2 -9 17338.58 17600.42 368.79 o 6 2 -9 7880.87 7881.14 156.78 o 8 2 -9 4052.68 3975.34 129.66 o 10 2 -9 4712.40 4667.91 208.42 o -7 3 -9 4481.87 4918.30 164.14 o -5 3 -9 6435.26 6664.37 151.00 o -3 3 -9 14644.64 14915.70 312.78 o -1 3 -9 7314.55 7427.26 157.36 o 1 3 -9 17432.54 17805.32 359.08 o 3 3 -9 14887.29 14798.79 436.79 o 5 3 -9 7263.67 7555.08 205.93 o 7 3 -9 11482.18 11805.86 317.00 o 9 3 -9 3730.98 3788.72 193.20 o -6 4 -9 5273.79 5440.35 177.21 o -4 4 -9 3931.09 3804.62 167.79 o -2 4 -9 12790.34 12946.76 339.43 o 0 4 -9 11243.65 11260.37 233.80 o 2 4 -9 2976.60 3049.53 97.42 o 4 4 -9 10959.53 11085.89 419.69 o 6 4 -9 5365.37 5649.49 156.65 o -3 5 -9 2116.80 1926.49 99.46 o -1 5 -9 1370.47 1325.26 74.71 o 1 5 -9 3213.43 3058.59 118.47 o 3 5 -9 1814.03 1629.40 154.37 o -10 0 -8 9037.92 9605.91 376.78 o -8 0 -8 7009.99 7462.47 232.61 o -6 0 -8 11895.34 12081.02 343.14 o -4 0 -8 15636.13 15614.07 400.21 o -2 0 -8 35398.92 34703.84 847.87 o 0 0 -8 10444.04 11004.31 284.20 o 2 0 -8 26088.53 25391.78 508.55 o 4 0 -8 17593.78 17062.06 425.24 o 6 0 -8 5044.20 4975.60 143.48 o 8 0 -8 18488.89 18453.19 442.67 o 10 0 -8 8759.95 9113.85 312.51 o -9 1 -8 7056.72 7029.94 306.68 o -7 1 -8 1636.13 1569.79 48.22 o -5 1 -8 10752.03 10747.79 204.37 o -3 1 -8 14818.32 15273.24 276.65 o -1 1 -8 6085.18 6011.48 126.58 o 1 1 -8 15543.62 14618.89 263.47 o 3 1 -8 8841.26 8913.63 193.49 o 5 1 -8 11823.31 11985.97 207.73 o 7 1 -8 6897.65 6819.14 151.18 o 9 1 -8 4159.13 4081.27 135.25 o -8 2 -8 1846.54 1774.58 71.75 o -6 2 -8 5676.02 5637.82 122.01 o -4 2 -8 353.33 368.13 22.74 o -2 2 -8 3016.74 2942.52 66.46 o 0 2 -8 10058.80 10212.96 170.04 o 2 2 -8 6411.00 6510.33 149.66 o 4 2 -8 3631.44 3770.61 97.97 o 6 2 -8 4211.82 4270.31 99.98 o 8 2 -8 2767.80 2804.36 95.99 o 10 2 -8 506.83 463.67 70.14 o -7 3 -8 952.95 908.75 72.97 o -5 3 -8 114.71 120.45 20.27 o -3 3 -8 113.56 106.82 15.24 o -1 3 -8 629.80 605.35 47.12 o 1 3 -8 540.31 488.95 25.63 o 3 3 -8 748.89 766.37 38.76 o 5 3 -8 545.95 546.16 38.32 o 7 3 -8 53.85 69.47 19.35 o 9 3 -8 3.14 27.99 26.94 o -6 4 -8 3249.91 3418.14 164.46 o -4 4 -8 535.16 521.32 36.30 o -2 4 -8 2495.62 2490.60 97.90 o 0 4 -8 2140.62 2103.94 67.07 o 2 4 -8 2792.49 2773.21 108.79 o 4 4 -8 2030.76 2011.94 98.47 o 6 4 -8 728.82 736.56 82.50 o -3 5 -8 3640.32 3570.35 101.94 o -1 5 -8 2051.28 2068.30 72.38 o 1 5 -8 4991.53 5037.78 161.69 o 3 5 -8 2275.58 2405.98 143.56 o -9 1 -7 3350.19 3274.63 157.43 o -7 1 -7 1196.05 1199.26 43.51 o -5 1 -7 3943.28 3859.37 92.82 o -3 1 -7 990.31 1044.07 40.43 o -1 1 -7 3255.32 3374.84 83.60 o 1 1 -7 17051.86 17372.58 310.18 o 3 1 -7 1687.24 1686.48 60.65 o 5 1 -7 3085.63 3060.93 75.52 o 7 1 -7 4722.82 4885.33 125.53 o 9 1 -7 1651.32 1539.78 76.04 o 11 1 -7 854.76 907.24 103.01 o -10 2 -7 1010.21 941.81 88.39 o -8 2 -7 6299.58 6719.61 291.70 o -6 2 -7 8545.84 8764.28 221.80 o -4 2 -7 497.11 444.82 30.57 o -2 2 -7 15150.35 15373.76 276.92 o 0 2 -7 9985.13 10028.50 165.94 o 2 2 -7 7756.28 7893.10 174.40 o 4 2 -7 15381.73 15383.69 302.78 o 6 2 -7 3077.08 3202.92 76.27 o 8 2 -7 7487.88 7451.25 179.09 o 10 2 -7 2254.38 2210.54 126.41 o -9 3 -7 6027.38 6323.61 203.76 o -7 3 -7 3758.44 4011.14 182.49 o -5 3 -7 11879.09 12659.86 263.74 o -3 3 -7 11782.10 12023.16 325.77 o -1 3 -7 11357.36 11647.54 196.18 o 1 3 -7 16190.51 16140.21 291.75 o 3 3 -7 1964.72 1845.69 81.71 o 5 3 -7 14397.87 14902.02 435.16 o 7 3 -7 6240.67 6575.40 249.61 o 9 3 -7 1835.91 1920.23 171.23 o -6 4 -7 5871.98 5992.74 187.96 o -4 4 -7 5840.76 6051.53 253.59 o -2 4 -7 8608.80 8683.40 246.58 o 0 4 -7 4142.63 4332.74 112.42 o 2 4 -7 7079.64 7077.49 286.07 o 4 4 -7 6202.07 6526.23 372.72 o 6 4 -7 1909.67 1864.84 144.73 o -3 5 -7 2039.35 1902.37 100.20 o -1 5 -7 756.28 721.81 47.24 o 1 5 -7 1045.42 1083.80 69.62 o 3 5 -7 2352.80 2399.67 145.31 o 5 5 -7 1962.44 1909.07 176.84 o -10 0 -6 3179.25 3439.46 184.70 o -8 0 -6 9186.90 9229.28 365.39 o -6 0 -6 10528.66 10738.85 286.36 o -4 0 -6 32434.53 32782.13 808.37 o -2 0 -6 27344.21 27001.27 585.63 o 0 0 -6 2591.18 2431.93 67.73 o 2 0 -6 30781.19 28534.52 610.74 o 4 0 -6 20612.92 20223.61 772.63 o 6 0 -6 7392.18 7291.52 186.69 o 8 0 -6 11748.67 11785.89 349.42 o 10 0 -6 4771.43 4817.23 269.30 o -9 1 -6 7962.50 8244.17 328.64 o -7 1 -6 3393.11 3456.99 102.63 o -5 1 -6 12157.07 11946.29 208.71 o -3 1 -6 15590.04 15844.41 284.50 o -1 1 -6 18369.78 18228.11 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