# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050305cm in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 374.09 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7834 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' '-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 14.6800 _cell_length_b 7.2790 _cell_length_c 13.1980 _cell_angle_alpha 90.000 _cell_angle_beta 116.019 _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 2 0 0 70.15 65.77 4.85 o 4 0 0 10827.41 10630.69 323.63 o 6 0 0 12.95 -2.57 5.14 o 8 0 0 39866.76 37780.18 1133.36 o 10 0 0 59.06 70.34 10.57 o 12 0 0 21249.70 21092.04 646.40 o 14 0 0 1244.46 1197.89 40.51 o 16 0 0 5182.60 4927.71 175.43 o 1 1 0 17366.64 15640.13 299.85 o 3 1 0 36244.72 33817.83 489.80 o 5 1 0 5281.88 5987.37 110.37 o 7 1 0 4754.44 5290.95 99.85 o 9 1 0 2500.07 2736.05 56.52 o 11 1 0 982.42 984.40 26.53 o 13 1 0 899.91 914.48 27.00 o 15 1 0 878.34 846.74 31.10 o 0 2 0 42062.58 32360.34 744.30 o 2 2 0 5694.86 5961.48 85.48 o 4 2 0 7328.15 7801.20 111.32 o 6 2 0 40039.81 40080.68 632.57 o 8 2 0 24205.97 24881.38 446.97 o 10 2 0 1687.87 1802.64 41.03 o 12 2 0 4741.51 4925.55 98.87 o 14 2 0 4120.17 4065.86 86.18 o 16 2 0 1754.05 1697.52 56.68 o 1 3 0 25632.42 24368.79 798.80 o 3 3 0 3647.79 3743.94 55.69 o 5 3 0 11328.89 12454.30 176.84 o 7 3 0 6455.37 7138.00 104.42 o 9 3 0 3187.83 3429.80 69.52 o 11 3 0 1355.94 1325.06 33.64 o 13 3 0 1201.78 1202.41 42.52 o 15 3 0 1480.93 1438.62 50.38 o 0 4 0 525.27 585.69 53.73 o 2 4 0 63493.74 54221.73 1102.01 o 4 4 0 8.49 16.39 5.19 o 6 4 0 37057.66 35921.57 569.86 o 8 4 0 38.33 61.37 8.50 o 10 4 0 12811.63 12917.64 299.92 o 12 4 0 28.48 43.90 8.78 o 14 4 0 5907.32 5891.68 151.63 o 1 5 0 6091.68 6249.77 126.28 o 3 5 0 762.05 855.62 20.06 o 5 5 0 10017.79 10274.80 278.44 o 7 5 0 2650.42 2569.69 79.87 o 9 5 0 50.69 55.82 6.85 o 11 5 0 726.23 764.09 43.31 o 13 5 0 559.90 566.86 28.36 o 0 6 0 1034.20 1120.38 37.84 o 2 6 0 5419.51 5504.82 114.69 o 4 6 0 6491.44 6586.41 135.07 o 6 6 0 8641.42 8975.85 179.95 o 8 6 0 901.16 898.58 36.22 o 10 6 0 4472.25 4487.93 96.26 o 12 6 0 1405.18 1404.94 50.14 o 1 7 0 545.66 576.63 18.17 o 3 7 0 9158.90 9118.03 183.87 o 5 7 0 3217.68 3210.47 74.93 o 7 7 0 2784.20 3056.75 267.23 o 9 7 0 2337.95 2260.06 72.77 o 11 7 0 454.68 431.19 41.60 o 0 8 0 16083.91 15919.03 376.28 o 2 8 0 0.53 3.15 3.62 o 4 8 0 10029.94 9932.16 253.43 o 6 8 0 302.57 318.11 34.08 o 8 8 0 4949.33 5046.50 207.03 o 1 9 0 866.24 810.93 37.69 o 3 9 0 799.97 798.03 53.78 o -17 1 1 457.78 432.58 24.16 o -15 1 1 7371.81 6993.20 165.50 o -13 1 1 886.17 864.60 25.56 o -11 1 1 21739.34 22319.75 403.48 o -9 1 1 168.19 192.50 9.00 o -7 1 1 37806.86 35962.61 644.02 o -5 1 1 6043.08 6547.79 104.17 o -3 1 1 108699.91 65414.41 1207.90 o -1 1 1 5512.44 5816.34 83.09 o 1 1 1 80637.53 50711.65 1790.18 o 3 1 1 264.81 295.60 9.41 o 5 1 1 25495.93 24223.90 691.18 o 7 1 1 4689.74 5650.41 126.93 o 9 1 1 37781.49 36567.41 652.68 o 11 1 1 6.18 57.49 11.23 o 13 1 1 10850.86 10753.28 203.59 o 15 1 1 775.52 738.41 30.44 o -16 2 1 1242.35 1172.04 41.99 o -14 2 1 2825.75 2775.11 62.37 o -12 2 1 6205.43 6438.10 125.33 o -10 2 1 7549.69 8102.37 152.30 o -8 2 1 7642.56 8127.81 150.89 o -6 2 1 20363.37 21535.08 334.58 o -4 2 1 61885.38 54538.40 782.02 o -2 2 1 15338.20 14745.32 208.33 o 0 2 1 1895.06 1737.30 54.87 o 2 2 1 12715.25 12538.44 201.56 o 4 2 1 13737.18 14034.44 271.15 o 6 2 1 14394.74 15634.08 282.51 o 8 2 1 11383.15 11611.85 399.21 o 10 2 1 5312.05 5675.75 110.56 o 12 2 1 4765.08 4944.00 110.60 o 14 2 1 2889.20 2819.63 64.25 o -15 3 1 421.39 403.95 23.18 o -13 3 1 7093.00 7085.22 173.73 o -11 3 1 293.23 292.90 12.97 o -9 3 1 31636.35 31815.72 494.49 o -7 3 1 1496.52 1630.46 27.80 o -5 3 1 39741.93 37254.08 528.32 o -3 3 1 349.99 375.46 24.65 o -1 3 1 32389.10 29582.63 759.89 o 1 3 1 8688.76 9295.22 157.78 o 3 3 1 42198.79 40108.36 745.79 o 5 3 1 4939.19 5577.05 81.97 o 7 3 1 26061.86 26397.02 492.41 o 9 3 1 132.90 134.12 8.26 o 11 3 1 9042.12 9179.67 218.11 o 13 3 1 216.88 224.24 16.15 o 15 3 1 6106.88 6181.48 159.21 o -14 4 1 146.89 128.78 18.85 o -12 4 1 1133.97 1163.72 82.14 o -10 4 1 246.24 246.16 12.58 o -8 4 1 1084.12 1171.52 25.87 o -6 4 1 676.79 702.35 20.59 o -4 4 1 585.62 652.13 12.92 o -2 4 1 836.88 980.40 17.37 o 0 4 1 1954.05 2121.73 45.08 o 2 4 1 196.30 202.84 20.13 o 4 4 1 849.93 802.26 47.06 o 6 4 1 1426.47 1463.11 30.15 o 8 4 1 132.22 156.44 7.97 o 10 4 1 28.94 34.24 7.31 o 12 4 1 185.56 186.56 22.08 o 14 4 1 0.71 27.90 23.99 o -13 5 1 6669.04 6663.17 168.08 o -11 5 1 0.33 24.92 8.10 o -9 5 1 19036.06 18975.78 352.09 o -7 5 1 790.65 777.96 23.86 o -5 5 1 18783.48 19365.94 311.91 o -3 5 1 151.21 163.28 9.65 o -1 5 1 29850.53 29028.89 547.24 o 1 5 1 279.73 375.88 28.46 o 3 5 1 34354.52 33011.84 609.23 o 5 5 1 617.70 592.89 18.82 o 7 5 1 13760.38 14202.29 232.53 o 9 5 1 15.21 30.21 4.84 o 11 5 1 9924.02 10000.46 239.80 o 13 5 1 245.95 225.91 18.32 o -12 6 1 1407.79 1436.80 41.47 o -10 6 1 2986.62 3089.58 70.44 o -8 6 1 5072.05 5013.02 131.91 o -6 6 1 9765.69 9833.31 195.46 o -4 6 1 5795.59 6278.15 129.33 o -2 6 1 3327.82 3500.47 77.42 o 0 6 1 5331.55 5302.23 110.80 o 2 6 1 4973.94 4926.87 131.64 o 4 6 1 6696.81 6947.37 178.69 o 6 6 1 5475.14 5664.32 149.08 o 8 6 1 3451.17 3255.75 102.90 o 10 6 1 955.73 948.83 40.83 o 12 6 1 1863.25 1795.08 60.43 o -11 7 1 3767.19 3641.79 107.44 o -9 7 1 1.10 3.66 6.12 o -7 7 1 7306.74 7253.01 185.37 o -5 7 1 516.91 589.11 56.92 o -3 7 1 10843.90 11148.09 221.32 o -1 7 1 2358.98 2301.47 56.40 o 1 7 1 9578.66 9672.30 193.73 o 3 7 1 531.56 510.37 26.66 o 5 7 1 4574.56 4456.65 123.64 o 7 7 1 334.88 291.36 30.93 o 9 7 1 5922.97 5915.72 232.54 o -8 8 1 6.31 7.33 12.56 o -6 8 1 616.33 583.51 30.27 o -4 8 1 398.93 403.12 23.72 o -2 8 1 43.10 53.85 8.06 o 0 8 1 223.54 257.33 15.04 o 2 8 1 343.96 351.94 17.62 o 4 8 1 1340.89 1361.55 59.92 o 6 8 1 786.94 794.89 55.78 o 8 8 1 73.80 106.61 23.03 o -3 9 1 4492.53 4532.02 183.80 o -1 9 1 372.99 374.34 19.03 o 1 9 1 8325.67 8204.99 170.53 o 3 9 1 21.06 34.97 9.83 o -16 0 2 21.17 24.84 11.90 o -14 0 2 18287.14 16823.78 523.04 o -10 0 2 10944.62 10576.69 399.58 o -6 0 2 126493.74 82930.95 1869.15 o -4 0 2 24198.89 24436.71 1060.97 o -2 0 2 131705.56 26602.37 906.44 o 0 0 2 10631.32 12179.91 370.84 o 2 0 2 59732.36 52219.11 1605.10 o 4 0 2 4640.89 5426.28 170.67 o 6 0 2 82899.84 73634.41 2252.92 o 8 0 2 144.79 159.62 14.37 o 10 0 2 18870.23 18151.79 556.35 o 12 0 2 382.18 355.70 25.89 o 14 0 2 7225.32 7266.65 179.16 o -17 1 2 885.38 858.83 35.32 o -15 1 2 2443.08 2409.70 67.80 o -13 1 2 2169.22 2207.52 60.81 o -11 1 2 1388.69 1395.27 40.87 o -9 1 2 3438.19 3784.82 89.21 o -7 1 2 1547.42 1549.22 40.01 o -5 1 2 9459.28 9713.68 172.63 o -3 1 2 23953.16 21621.18 565.61 o -1 1 2 5249.79 5494.27 88.68 o 1 1 2 11660.40 13551.59 330.97 o 3 1 2 17031.29 17760.67 377.72 o 5 1 2 19003.72 21020.33 447.75 o 7 1 2 6475.23 7185.10 159.81 o 9 1 2 2049.71 2189.51 56.89 o 11 1 2 1671.96 1752.23 41.89 o 13 1 2 43.64 52.11 7.37 o 15 1 2 773.89 764.69 26.88 o -16 2 2 662.49 656.45 29.16 o -14 2 2 4140.73 4184.55 87.42 o -12 2 2 7907.14 8316.06 158.49 o -10 2 2 9073.96 9480.00 176.38 o -8 2 2 13383.77 14200.97 223.63 o -6 2 2 23049.50 23576.23 365.89 o -4 2 2 41.02 130.59 5.76 o -2 2 2 8660.69 8518.02 123.31 o 0 2 2 46797.41 39508.43 639.28 o 2 2 2 28045.93 27861.64 397.82 o 4 2 2 21974.46 23580.88 370.84 o 6 2 2 20399.08 21839.28 392.09 o 8 2 2 5554.58 5974.81 114.24 o 10 2 2 4874.01 5089.18 100.65 o 12 2 2 3737.19 3911.56 82.32 o 14 2 2 2722.21 2593.54 60.90 o -15 3 2 3076.85 2998.16 85.65 o -13 3 2 3531.67 3562.36 75.59 o -11 3 2 404.07 381.79 15.77 o -9 3 2 939.04 990.30 23.82 o -7 3 2 15514.60 16376.28 232.23 o -5 3 2 6674.86 6757.33 111.10 o -3 3 2 13368.84 13667.07 193.36 o -1 3 2 23174.98 21694.45 405.13 o 1 3 2 144.20 104.30 5.42 o 3 3 2 10378.63 11550.67 164.03 o 5 3 2 15444.70 16957.14 269.26 o 7 3 2 7125.97 7592.74 142.12 o 9 3 2 3453.78 3694.49 75.31 o 11 3 2 532.67 563.91 36.88 o 13 3 2 622.61 641.01 29.61 o -16 4 2 5140.26 5041.31 134.36 o -14 4 2 316.53 297.13 19.58 o -12 4 2 14291.64 14077.76 327.28 o -10 4 2 561.60 633.29 21.05 o -8 4 2 27591.56 26362.30 1094.73 o -6 4 2 1757.63 1923.57 72.67 o -4 4 2 29675.75 27382.23 385.42 o -2 4 2 471.68 547.70 18.75 o 0 4 2 99445.20 75325.89 2206.95 o 2 4 2 2687.32 3061.47 54.27 o 4 4 2 30394.03 28514.24 762.28 o 6 4 2 23.17 32.47 4.57 o 8 4 2 19501.37 19987.50 453.74 o 10 4 2 137.45 121.36 13.75 o 12 4 2 9888.45 10110.91 243.18 o 14 4 2 791.94 750.41 34.65 o -15 5 2 147.18 158.47 16.52 o -13 5 2 1848.17 1819.61 59.18 o -11 5 2 878.72 870.44 27.97 o -9 5 2 565.37 575.89 20.55 o -7 5 2 4357.13 4570.45 92.86 o -5 5 2 9.15 62.08 11.65 o -3 5 2 402.07 361.56 21.73 o -1 5 2 13167.37 13391.09 220.70 o 1 5 2 2810.93 2761.58 56.71 o 3 5 2 4901.85 5052.69 87.20 o 5 5 2 7282.31 7685.49 170.10 o 7 5 2 358.76 372.42 15.26 o 9 5 2 845.33 814.18 32.02 o 11 5 2 757.52 840.01 34.56 o 13 5 2 458.12 463.13 26.75 o -12 6 2 2432.40 2441.02 60.60 o -10 6 2 1315.18 1234.67 46.29 o -8 6 2 8977.94 8987.56 221.98 o -6 6 2 1417.57 1481.43 120.17 o -4 6 2 3715.23 4019.90 106.61 o -2 6 2 3403.73 3388.37 70.08 o 0 6 2 15893.01 15589.52 257.59 o 2 6 2 4066.46 4093.23 88.13 o 4 6 2 2265.90 2363.38 56.29 o 6 6 2 3896.88 3795.92 105.71 o 8 6 2 7372.23 7281.26 147.53 o 10 6 2 1273.16 1334.20 60.63 o -11 7 2 1165.71 1096.53 45.82 o -9 7 2 3993.30 3975.51 112.93 o -7 7 2 1111.21 1167.08 44.99 o -5 7 2 3696.35 3726.92 102.78 o -3 7 2 6232.38 6285.89 145.49 o -1 7 2 1200.00 1307.09 46.18 o 1 7 2 4432.13 4351.58 95.65 o 3 7 2 4352.56 4258.54 119.77 o 5 7 2 1905.73 1827.45 61.97 o 7 7 2 1548.33 1542.94 81.38 o 9 7 2 2042.48 2042.76 102.89 o -8 8 2 9.62 27.65 9.05 o -6 8 2 9740.44 10073.07 249.87 o -4 8 2 100.80 130.87 14.04 o -2 8 2 12581.59 12640.35 250.84 o 0 8 2 241.62 272.03 15.32 o 2 8 2 10098.78 9810.78 199.47 o 4 8 2 286.20 265.19 20.72 o 6 8 2 7584.47 7649.79 290.12 o -3 9 2 681.65 707.86 33.40 o -1 9 2 293.75 301.87 20.73 o 1 9 2 472.30 438.63 20.91 o -17 1 3 3790.76 3986.65 153.10 o -15 1 3 710.36 679.40 28.60 o -13 1 3 11886.80 11836.83 220.97 o -11 1 3 423.74 438.09 15.27 o -9 1 3 33289.80 32275.74 577.63 o -7 1 3 1500.02 1721.21 45.00 o -5 1 3 96700.07 70960.23 1316.24 o -3 1 3 1538.53 1771.83 34.89 o -1 1 3 53255.79 44962.08 1956.76 o 1 1 3 10050.43 11640.43 426.95 o 3 1 3 62860.48 56864.65 1235.66 o 5 1 3 1226.50 1410.26 36.90 o 7 1 3 27066.59 26994.00 575.93 o 9 1 3 1858.91 1942.70 52.45 o 11 1 3 9776.98 9908.03 222.98 o 13 1 3 191.67 194.81 12.36 o 15 1 3 5440.68 5267.04 111.12 o -16 2 3 1419.21 1315.63 44.55 o -14 2 3 1490.36 1362.05 99.35 o -12 2 3 6112.87 6262.14 121.83 o -10 2 3 7656.68 7998.84 150.50 o -8 2 3 2861.39 2924.85 51.25 o -6 2 3 39085.62 36698.77 573.83 o -4 2 3 88639.44 67470.60 1101.86 o -2 2 3 8826.91 8487.60 121.33 o 0 2 3 9785.15 10605.36 150.14 o 2 2 3 13465.61 14665.01 231.77 o 4 2 3 9509.69 10005.68 161.21 o 6 2 3 13365.61 14601.25 265.65 o 8 2 3 4636.00 4933.34 96.61 o 10 2 3 674.17 750.44 33.81 o 12 2 3 3813.52 3810.63 81.13 o 14 2 3 2694.77 2596.17 77.97 o -17 3 3 291.67 290.22 29.03 o -15 3 3 4869.84 4705.29 123.42 o -13 3 3 1987.67 1959.99 46.61 o -11 3 3 15920.25 15629.29 374.81 o -9 3 3 46.94 65.16 12.06 o -7 3 3 31995.05 31268.46 439.34 o -5 3 3 1530.50 1619.41 30.33 o -3 3 3 43809.44 39293.70 559.62 o -1 3 3 729.05 848.38 14.95 o 1 3 3 70177.32 63657.52 1029.56 o 3 3 3 3846.30 4282.32 63.61 o 5 3 3 8461.89 8400.98 152.40 o 7 3 3 2453.40 2726.67 62.67 o 9 3 3 13348.51 14364.47 331.45 o 11 3 3 233.79 241.68 16.57 o 13 3 3 7902.29 7892.99 195.73 o -16 4 3 4.15 3.91 7.09 o -14 4 3 222.59 242.14 17.65 o -12 4 3 579.88 585.78 21.54 o -10 4 3 93.16 113.99 8.93 o -8 4 3 3.31 23.07 10.17 o -6 4 3 765.97 739.69 20.26 o -4 4 3 377.03 445.66 12.58 o -2 4 3 102.68 107.73 9.58 o 0 4 3 632.25 671.75 15.54 o 2 4 3 67.23 71.05 7.89 o 4 4 3 5129.85 5318.82 110.02 o 6 4 3 1653.22 1846.67 116.08 o 8 4 3 27.76 25.59 6.58 o 10 4 3 208.61 215.61 15.77 o 12 4 3 181.94 175.02 15.38 o -15 5 3 4245.59 4272.10 117.77 o -13 5 3 217.66 227.20 14.18 o -11 5 3 12640.08 12512.35 238.98 o -9 5 3 219.05 189.37 11.14 o -7 5 3 18710.24 18543.44 343.38 o -5 5 3 1001.14 1014.65 28.24 o -3 5 3 28493.61 28075.44 529.51 o -1 5 3 50.34 54.98 4.98 o 1 5 3 31994.33 28986.44 930.85 o 3 5 3 50.87 59.32 5.80 o 5 5 3 15536.84 15529.99 294.38 o 7 5 3 1847.73 1897.63 46.49 o 9 5 3 12028.15 11934.04 281.07 o 11 5 3 11.56 36.66 25.32 o -12 6 3 2964.58 3023.79 91.01 o -10 6 3 2654.39 2623.65 79.28 o -8 6 3 3335.99 3320.63 94.16 o -6 6 3 7010.07 7271.20 181.20 o -4 6 3 7323.82 7566.09 152.87 o -2 6 3 8262.41 8446.10 144.27 o 0 6 3 8422.23 8315.07 210.68 o 2 6 3 5339.93 5292.41 140.60 o 4 6 3 1223.27 1184.91 43.21 o 6 6 3 3994.74 3905.21 109.19 o 8 6 3 3080.35 3146.37 72.15 o 10 6 3 1410.99 1418.56 49.89 o -11 7 3 136.95 125.94 15.06 o -9 7 3 6255.31 6358.02 167.01 o -7 7 3 802.29 821.26 35.66 o -5 7 3 12843.24 13181.30 315.08 o -3 7 3 444.78 435.96 18.72 o -1 7 3 8497.03 8427.61 171.34 o 3 7 3 5187.00 5230.13 142.79 o 5 7 3 1729.70 1633.81 57.63 o 7 7 3 5800.37 5769.94 157.26 o 9 7 3 310.02 307.54 33.89 o -8 8 3 50.07 53.05 11.16 o -6 8 3 57.77 60.80 11.24 o -4 8 3 373.40 363.55 22.52 o -2 8 3 276.43 297.80 19.91 o 0 8 3 140.11 151.38 16.79 o 2 8 3 133.14 158.54 12.65 o 4 8 3 536.48 506.10 43.45 o 6 8 3 598.34 578.03 43.69 o -3 9 3 0.45 6.51 6.66 o -1 9 3 9797.21 9592.92 239.41 o 1 9 3 4.29 15.09 6.44 o -18 0 4 2.61 5.81 11.23 o -16 0 4 8041.39 8081.46 267.94 o -14 0 4 10.37 36.46 11.33 o -12 0 4 21492.47 20918.81 640.12 o -10 0 4 654.39 717.61 118.65 o -8 0 4 122981.08 92214.98 2079.77 o -6 0 4 8148.57 9184.48 208.90 o -4 0 4 11342.80 10788.81 198.45 o -2 0 4 757.64 819.79 25.79 o 0 0 4 139942.91 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