# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 301.24 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7701 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 12.5470 _cell_length_b 12.0008 _cell_length_c 11.2363 _cell_angle_alpha 90.000 _cell_angle_beta 93.452 _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 5 1 -7 7313.75 7124.89 166.42 o 7 1 -7 4293.63 4379.18 106.87 o 4 2 -7 9296.79 9473.82 219.49 o 6 2 -7 3551.55 3667.90 63.18 o 3 3 -7 5543.97 5603.64 131.72 o 5 3 -7 3093.90 3058.32 76.18 o 0 4 -7 17701.74 18054.47 414.65 o 2 4 -7 10600.31 11261.28 260.87 o 4 4 -7 8934.26 8958.96 210.05 o 6 4 -7 9149.02 9445.58 222.88 o -1 5 -7 4552.10 4627.62 110.77 o 1 5 -7 12763.47 12543.12 290.74 o 3 5 -7 14081.14 14230.08 330.06 o 5 5 -7 12838.49 13192.88 308.09 o 0 6 -7 4292.01 4215.33 103.07 o 2 6 -7 6602.10 6639.30 158.61 o 4 6 -7 5530.09 5399.24 131.61 o 4 0 -6 28259.30 29830.60 683.73 o 6 0 -6 16454.80 16033.96 370.20 o 8 0 -6 5371.32 5287.64 128.64 o 3 1 -6 20227.82 21103.24 484.05 o 5 1 -6 12487.33 12609.51 206.02 o 7 1 -6 14814.52 14918.47 244.78 o 9 1 -6 7871.75 8108.81 137.24 o 2 2 -6 16435.18 16475.82 378.41 o 4 2 -6 7422.78 8107.92 133.06 o 6 2 -6 10458.75 10589.64 174.51 o 8 2 -6 8480.16 8648.85 199.78 o -3 3 -6 8268.85 8227.29 190.95 o -1 3 -6 2633.59 2549.63 61.19 o 1 3 -6 340.64 348.23 13.45 o 3 3 -6 5739.13 5899.41 139.01 o 5 3 -6 8950.81 9142.16 150.92 o 7 3 -6 4529.91 4694.25 81.23 o 9 3 -6 3487.40 3653.87 94.86 o -2 4 -6 559.78 540.42 19.71 o 0 4 -6 2037.97 2054.38 51.74 o 2 4 -6 2464.56 2667.79 66.53 o 4 4 -6 2379.00 2385.83 42.45 o 6 4 -6 2869.40 2912.97 67.24 o 8 4 -6 2860.08 3132.14 82.44 o -1 5 -6 1693.42 1538.71 41.78 o 1 5 -6 3508.47 3469.38 85.31 o 3 5 -6 865.02 888.96 29.67 o 5 5 -6 1319.23 1390.97 37.37 o 7 5 -6 2321.28 2384.85 66.42 o 9 5 -6 20.05 32.85 14.48 o -2 6 -6 272.62 264.66 16.02 o 0 6 -6 1041.07 996.55 32.24 o 2 6 -6 3019.13 2992.62 76.59 o 4 6 -6 35.90 50.95 7.23 o 6 6 -6 1051.05 1159.06 39.73 o 8 6 -6 544.21 564.03 29.67 o -1 7 -6 5180.12 5453.44 133.26 o 1 7 -6 6684.05 6595.26 158.82 o 3 7 -6 6674.43 6648.74 160.67 o 5 7 -6 4213.44 4399.61 111.49 o 7 7 -6 344.90 362.30 23.82 o -2 8 -6 8683.96 9202.79 219.70 o 0 8 -6 2990.43 3216.32 84.49 o 2 8 -6 5023.39 4942.18 122.99 o 4 8 -6 5036.97 5161.88 128.94 o 6 8 -6 8254.50 8333.13 202.35 o -1 9 -6 2772.75 2771.17 75.66 o 1 9 -6 8759.52 8465.77 204.09 o 3 9 -6 7007.56 6901.09 169.19 o 3 1 -5 3051.30 3112.60 52.05 o 5 1 -5 502.63 573.05 14.22 o 7 1 -5 1173.35 1090.37 25.67 o 9 1 -5 445.44 434.68 17.45 o 11 1 -5 296.50 326.63 17.22 o -6 2 -5 2275.20 2723.74 73.61 o -2 2 -5 9346.54 9638.90 222.57 o 0 2 -5 7562.88 7508.13 174.01 o 2 2 -5 2316.05 2385.06 57.70 o 4 2 -5 1553.00 1504.15 27.64 o 6 2 -5 6619.38 6543.67 109.83 o 8 2 -5 5193.83 5437.33 93.90 o 10 2 -5 1124.31 1215.15 29.04 o -7 3 -5 4835.27 5136.01 133.97 o -5 3 -5 4977.04 5687.92 144.55 o -1 3 -5 4796.82 4675.46 110.05 o 1 3 -5 13216.14 13995.60 322.36 o 3 3 -5 17025.94 17826.89 289.76 o 5 3 -5 12636.52 13029.52 213.60 o 7 3 -5 9445.39 9591.02 185.87 o 9 3 -5 5052.96 5201.37 91.36 o 11 3 -5 5057.20 5351.91 135.51 o -6 4 -5 14277.39 14812.79 370.41 o 0 4 -5 7884.78 8052.04 188.08 o 2 4 -5 26674.51 27475.69 490.88 o 4 4 -5 17408.73 18515.78 301.70 o 6 4 -5 6853.63 7257.33 122.17 o 8 4 -5 7815.95 8102.92 137.34 o 10 4 -5 5484.73 5543.17 139.31 o -5 5 -5 9050.18 8973.03 226.47 o -3 5 -5 13443.29 13007.36 324.00 o -1 5 -5 27139.92 28488.08 653.96 o 1 5 -5 7844.95 7950.38 131.24 o 3 5 -5 7408.90 7320.12 121.66 o 5 5 -5 9312.67 9300.78 154.69 o 7 5 -5 12664.71 12945.41 214.69 o 9 5 -5 2729.36 2855.77 78.33 o 11 5 -5 4315.50 4648.88 121.96 o -4 6 -5 6752.33 6589.82 167.85 o -2 6 -5 10747.48 10818.39 270.52 o 0 6 -5 8253.07 8235.11 142.34 o 2 6 -5 11570.68 11639.75 191.49 o 4 6 -5 9119.90 8945.59 165.44 o 6 6 -5 6006.74 5996.50 103.07 o 8 6 -5 5700.75 5894.79 146.71 o 10 6 -5 6817.24 7457.83 184.79 o -3 7 -5 4627.49 4550.52 118.47 o -1 7 -5 4460.63 4657.40 115.39 o 1 7 -5 6573.53 6711.49 147.17 o 3 7 -5 9086.40 9124.05 152.25 o 5 7 -5 5549.40 5779.49 99.72 o 7 7 -5 2266.97 2344.51 66.53 o 9 7 -5 3183.71 3207.59 88.29 o 0 8 -5 3370.59 3427.31 61.43 o 2 8 -5 1735.10 1770.82 35.36 o 4 8 -5 5948.08 6213.76 152.97 o 6 8 -5 3804.89 3825.93 100.10 o 8 8 -5 1423.55 1386.87 47.74 o -1 9 -5 633.56 686.40 30.29 o 1 9 -5 567.60 556.33 29.46 o 3 9 -5 805.61 809.50 33.16 o 5 9 -5 1768.64 1659.95 52.05 o 7 9 -5 797.92 836.09 37.78 o -2 10 -5 487.05 525.53 29.98 o 0 10 -5 159.49 195.88 18.48 o 2 10 -5 221.04 247.42 19.92 o 4 10 -5 229.98 251.11 22.07 o 6 10 -5 77.04 74.43 17.25 o -1 11 -5 81.97 73.92 16.84 o 1 11 -5 598.83 604.99 31.52 o 3 11 -5 1228.37 1219.63 45.07 o 5 11 -5 1307.41 1337.39 48.35 o 2 0 -4 24102.20 24204.17 562.28 o 4 0 -4 17618.46 18072.64 415.17 o 6 0 -4 23538.93 23533.58 541.24 o 8 0 -4 21929.95 22523.07 520.40 o 10 0 -4 10957.90 11096.92 263.33 o 12 0 -4 4694.20 4963.95 127.30 o -9 1 -4 9011.51 9864.14 253.37 o -7 1 -4 5984.27 6731.70 173.50 o -5 1 -4 19256.36 21593.36 536.41 o 1 1 -4 8035.94 8090.64 189.31 o 3 1 -4 21657.07 21835.94 355.05 o 5 1 -4 8500.32 8108.46 147.22 o 7 1 -4 10241.73 10349.50 171.61 o 9 1 -4 6199.31 6352.49 109.40 o 11 1 -4 4582.55 4637.43 83.92 o 13 1 -4 3074.72 3226.19 63.52 o -8 2 -4 8902.31 9464.68 241.77 o -6 2 -4 16807.33 18230.13 454.49 o -4 2 -4 21228.71 23715.80 588.05 o 0 2 -4 29275.47 33001.34 761.14 o 2 2 -4 19420.69 21014.96 343.07 o 4 2 -4 16890.88 17119.83 278.58 o 6 2 -4 7431.80 7788.15 129.98 o 8 2 -4 7175.87 7097.40 120.47 o 10 2 -4 2288.18 2342.69 46.60 o 12 2 -4 5267.69 5664.77 101.41 o -9 3 -4 3627.33 3580.77 99.48 o -7 3 -4 9421.16 9626.78 244.54 o -5 3 -4 6112.66 6657.98 169.29 o -3 3 -4 2330.27 2666.56 69.09 o -1 3 -4 16347.05 16926.21 389.19 o 1 3 -4 26744.87 27533.73 620.29 o 3 3 -4 10168.00 10654.91 174.44 o 5 3 -4 7058.53 7101.16 118.58 o 7 3 -4 14186.19 14164.13 233.53 o 9 3 -4 7752.90 7967.62 135.68 o 11 3 -4 1741.96 1818.56 39.56 o 13 3 -4 2753.52 3296.40 92.70 o -8 4 -4 356.37 364.86 25.36 o -6 4 -4 1243.65 1159.16 37.57 o -4 4 -4 1371.25 1470.64 42.19 o -2 4 -4 2751.63 2611.84 67.76 o 0 4 -4 3745.11 3897.16 65.50 o 2 4 -4 86.30 87.50 5.80 o 4 4 -4 1182.92 1149.57 23.60 o 6 4 -4 2478.04 2326.51 43.54 o 8 4 -4 2925.84 2974.14 55.64 o 10 4 -4 434.24 459.51 18.44 o 12 4 -4 2000.24 2111.67 64.78 o -7 5 -4 132.59 138.39 15.09 o -5 5 -4 852.39 731.37 27.92 o -3 5 -4 342.29 337.86 16.53 o 1 5 -4 2674.05 2703.65 47.33 o 3 5 -4 1000.42 1050.74 21.94 o 5 5 -4 75.79 94.02 13.86 o 7 5 -4 337.94 369.51 16.12 o 9 5 -4 535.32 580.12 19.85 o 11 5 -4 337.53 367.87 19.26 o 13 5 -4 14.61 -11.09 18.17 o -6 6 -4 242.69 260.04 20.53 o -4 6 -4 5740.56 5566.27 143.63 o -2 6 -4 6718.55 6591.97 167.44 o 0 6 -4 105.67 127.27 7.37 o 2 6 -4 2309.47 2447.51 44.53 o 4 6 -4 7373.81 7637.54 128.27 o 6 6 -4 3460.45 3390.10 61.80 o 8 6 -4 605.58 679.89 21.56 o 10 6 -4 2395.19 2384.15 102.30 o 12 6 -4 1181.09 1121.18 46.10 o -5 7 -4 3030.95 2873.43 80.08 o -3 7 -4 5884.81 5922.61 152.76 o -1 7 -4 5753.47 5817.18 138.18 o 1 7 -4 5545.23 5696.32 97.00 o 3 7 -4 3722.68 4020.70 70.79 o 5 7 -4 1783.05 1763.03 51.28 o 7 7 -4 1096.55 1113.32 27.35 o 9 7 -4 1067.52 1101.66 39.27 o 11 7 -4 601.80 661.76 36.65 o -4 8 -4 1396.04 1454.63 46.51 o -2 8 -4 3991.85 3818.95 94.45 o 0 8 -4 7198.70 7302.37 152.30 o 2 8 -4 5422.67 5265.96 91.23 o 4 8 -4 718.36 723.08 21.02 o 6 8 -4 2713.98 2788.09 53.44 o 8 8 -4 2683.05 2743.87 77.41 o 10 8 -4 1523.70 1607.90 54.92 o 12 8 -4 1608.15 1691.98 59.34 o -1 9 -4 7495.68 7468.83 127.27 o 1 9 -4 3736.24 4050.04 72.62 o 3 9 -4 11408.23 11737.89 196.13 o 5 9 -4 9722.82 9905.79 319.18 o 7 9 -4 5595.02 5649.84 143.42 o 9 9 -4 3619.72 3595.04 98.76 o 11 9 -4 5254.90 5745.11 150.61 o 0 10 -4 8508.48 8568.95 208.30 o 2 10 -4 8632.26 8910.20 216.10 o 4 10 -4 2932.22 2996.31 82.85 o 6 10 -4 7096.54 7177.25 178.43 o 8 10 -4 3343.70 3559.11 98.76 o 10 10 -4 2140.34 2180.97 69.71 o -1 11 -4 8731.84 8725.71 213.44 o 1 11 -4 9011.51 9045.71 220.83 o 3 11 -4 5017.81 4918.78 127.71 o 5 11 -4 3216.56 3187.27 89.62 o 7 11 -4 4593.88 4805.03 127.10 o 9 11 -4 2326.39 2540.29 79.15 o -2 12 -4 5398.16 6040.26 155.33 o 0 12 -4 1696.11 1806.14 59.24 o 2 12 -4 3558.87 3725.01 102.05 o 4 12 -4 5943.17 6290.86 160.67 o 6 12 -4 5651.24 5889.04 152.66 o -1 13 -4 1290.03 1343.55 50.51 o 1 13 -4 2381.87 2224.19 70.02 o 3 13 -4 1164.32 1244.37 48.66 o 5 13 -4 739.28 805.29 39.94 o -11 1 -3 230.85 247.62 22.18 o -9 1 -3 1755.78 1714.22 39.45 o -7 1 -3 3346.85 3590.22 96.61 o -5 1 -3 836.91 971.09 30.90 o -3 1 -3 9987.81 10775.27 268.98 o -1 1 -3 14131.54 15211.33 354.80 o 1 1 -3 3893.09 3935.27 92.70 o 3 1 -3 6907.66 6983.23 115.02 o 5 1 -3 650.89 630.33 24.18 o 7 1 -3 1003.60 997.33 22.43 o 9 1 -3 290.80 276.12 19.45 o 11 1 -3 556.15 534.46 19.74 o 13 1 -3 228.86 226.56 16.22 o 15 1 -3 103.94 155.74 24.95 o -10 2 -3 3651.94 3693.60 103.59 o -8 2 -3 1763.32 1768.98 54.51 o -6 2 -3 8545.44 8981.96 227.71 o -4 2 -3 10571.95 11220.62 280.58 o -2 2 -3 1781.23 1926.88 50.10 o 0 2 -3 13107.29 13625.19 316.82 o 2 2 -3 29223.79 29947.98 489.82 o 4 2 -3 15124.47 16439.60 267.83 o 6 2 -3 1537.45 1746.99 44.97 o 8 2 -3 5341.97 5346.15 92.48 o 10 2 -3 3659.30 3690.58 68.24 o 12 2 -3 1669.85 1703.22 38.47 o 14 2 -3 513.77 511.90 24.43 o -9 3 -3 6776.78 7190.91 188.18 o -7 3 -3 10402.97 10852.68 275.14 o -5 3 -3 12224.88 12377.94 310.25 o -3 3 -3 13623.04 13963.26 347.62 o -1 3 -3 27858.98 27862.97 696.46 o 1 3 -3 17730.23 17711.76 598.52 o 3 3 -3 32252.74 34445.98 730.60 o 5 3 -3 25717.64 26527.47 430.95 o 7 3 -3 14524.21 14476.99 238.58 o 9 3 -3 5904.65 6152.03 106.64 o 11 3 -3 6616.73 6840.46 119.31 o 13 3 -3 3465.49 3550.32 68.96 o 15 3 -3 1792.68 2048.74 67.96 o -10 4 -3 11319.29 11601.91 297.82 o -8 4 -3 14035.47 14122.18 356.86 o -6 4 -3 14492.06 15324.56 384.06 o -4 4 -3 21286.65 22009.86 546.68 o -2 4 -3 55867.03 55603.66 1385.84 o 0 4 -3 25622.53 26821.08 437.81 o 2 4 -3 12931.57 13511.43 351.36 o 4 4 -3 24752.89 25876.06 420.35 o 6 4 -3 16463.87 16924.79 277.52 o 8 4 -3 11149.01 11295.77 188.56 o 10 4 -3 5639.41 5954.15 104.64 o 12 4 -3 6124.33 6153.73 109.83 o 14 4 -3 3678.10 3767.31 104.72 o -9 5 -3 6405.05 6322.58 167.13 o -7 5 -3 10514.55 10578.37 269.28 o -5 5 -3 28992.26 29088.76 722.03 o -3 5 -3 18219.03 19003.69 472.76 o -1 5 -3 23021.04 24745.51 567.31 o 1 5 -3 31449.12 33209.07 543.80 o 3 5 -3 32817.09 34048.23 552.98 o 5 5 -3 11164.12 11869.22 196.22 o 7 5 -3 9430.32 9603.39 170.21 o 9 5 -3 13188.17 13303.42 222.21 o 11 5 -3 8344.76 8668.75 149.54 o 13 5 -3 3605.68 3737.64 103.28 o -8 6 -3 6978.70 7160.93 187.26 o -6 6 -3 7889.79 7802.37 200.71 o -4 6 -3 13607.13 13172.04 330.68 o -2 6 -3 19897.16 19981.96 459.83 o 0 6 -3 9376.40 9091.79 150.66 o 2 6 -3 28269.61 29746.67 483.00 o 4 6 -3 31371.19 32592.96 529.53 o 6 6 -3 16061.39 16241.00 267.69 o 8 6 -3 13344.59 13172.01 219.67 o 10 6 -3 8713.09 8874.71 152.41 o 12 6 -3 4580.12 4882.74 90.41 o 14 6 -3 2784.96 3028.65 89.93 o -7 7 -3 8709.12 8586.30 221.75 o -5 7 -3 5114.30 4962.51 131.10 o -1 7 -3 16619.79 17954.78 414.65 o 1 7 -3 7448.29 7784.66 130.59 o 3 7 -3 8438.54 8540.97 143.29 o 5 7 -3 8969.04 8830.32 148.85 o 7 7 -3 8690.99 8739.97 148.70 o 9 7 -3 3537.79 3553.78 66.96 o 11 7 -3 3566.06 3727.05 71.60 o 13 7 -3 3322.13 3379.45 97.02 o -6 8 -3 3274.72 3226.28 90.86 o -4 8 -3 9342.82 9069.02 232.02 o -2 8 -3 2571.27 2724.46 70.43 o 0 8 -3 2114.24 2081.89 40.54 o 2 8 -3 4881.88 4798.13 83.90 o 4 8 -3 3461.00 3302.95 99.69 o 6 8 -3 528.69 476.57 49.33 o 8 8 -3 2479.27 2503.59 59.65 o 10 8 -3 2514.02 2534.02 75.35 o 12 8 -3 830.06 880.23 41.58 o -5 9 -3 909.61 928.79 36.14 o -3 9 -3 1970.22 1864.15 52.77 o -1 9 -3 1369.32 1358.33 42.19 o 1 9 -3 1158.92 1122.86 65.45 o 3 9 -3 2921.86 2907.73 55.07 o 5 9 -3 1529.45 1520.10 33.99 o 7 9 -3 918.87 959.10 32.29 o 9 9 -3 563.41 562.80 32.24 o 11 9 -3 516.15 583.84 35.21 o 13 9 -3 172.33 207.69 27.62 o -2 10 -3 1192.50 1116.15 36.86 o 0 10 -3 2593.50 2584.16 50.12 o 2 10 -3 868.64 900.20 24.21 o 4 10 -3 771.90 807.28 23.55 o 6 10 -3 1711.22 1728.98 38.66 o 8 10 -3 465.38 455.00 30.39 o 10 10 -3 482.97 550.89 33.67 o 12 10 -3 326.85 361.68 31.41 o -1 11 -3 1191.12 1232.98 44.86 o 1 11 -3 1048.45 1082.17 41.37 o 3 11 -3 155.95 163.95 19.81 o 5 11 -3 625.12 640.92 33.16 o 7 11 -3 1213.68 1195.30 45.99 o 9 11 -3 43.91 43.84 20.53 o 11 11 -3 112.60 177.71 25.97 o 0 12 -3 2864.74 2929.99 83.77 o 2 12 -3 2097.23 2254.99 68.78 o 4 12 -3 2056.89 1990.01 63.55 o 6 12 -3 1021.68 984.95 42.09 o 8 12 -3 1304.84 1303.71 51.02 o 10 12 -3 625.43 725.52 40.76 o -1 13 -3 1722.47 1615.81 56.26 o 1 13 -3 3176.09 3218.17 92.09 o 3 13 -3 2919.09 3016.95 87.78 o 5 13 -3 867.82 882.28 41.07 o 7 13 -3 1585.97 1537.37 56.77 o -2 14 -3 4371.41 4552.06 124.32 o 0 14 -3 3898.87 4155.38 115.80 o 2 14 -3 2894.89 2900.63 86.75 o 4 14 -3 1860.23 1843.10 63.96 o 6 14 -3 3216.07 3480.78 101.74 o 1 15 -3 3707.98 3833.32 109.95 o 3 15 -3 3528.49 3827.06 110.26 o -12 0 -2 3349.42 3276.99 96.91 o -10 0 -2 8591.18 9045.30 235.41 o -8 0 -2 6739.66 7029.11 182.53 o -6 0 -2 14172.92 14892.66 372.97 o -4 0 -2 25373.07 25095.38 629.84 o 2 0 -2 7081.65 7631.12 177.30 o 4 0 -2 33235.52 31429.78 725.72 o 6 0 -2 26864.83 26499.91 608.89 o 8 0 -2 22066.90 22339.92 516.19 o 10 0 -2 7198.10 7344.80 178.53 o 12 0 -2 11035.17 11355.32 271.95 o 14 0 -2 1782.99 1865.69 60.98 o 16 0 -2 1201.40 1261.01 51.64 o -11 1 -2 4475.62 4599.33 90.16 o -9 1 -2 9483.46 9496.96 388.12 o -7 1 -2 12305.99 12411.44 221.56 o -5 1 -2 22568.30 23931.38 421.90 o -3 1 -2 4726.79 5052.44 128.64 o -1 1 -2 25247.95 26472.71 614.54 o 1 1 -2 41843.79 43745.38 601.43 o 3 1 -2 21037.19 20962.48 343.87 o 5 1 -2 8604.69 8094.21 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