# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' zwl2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 562.23 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7828 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 13.4662 _cell_length_b 6.6966 _cell_length_c 18.1827 _cell_angle_alpha 90.000 _cell_angle_beta 101.875 _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 108207.63 116688.28 9876.45 o 4 0 0 654.86 709.81 63.04 o 6 0 0 236881.80 222884.94 9691.39 o 8 0 0 13911.12 14977.47 758.35 o 10 0 0 34936.75 34966.87 2136.26 o 12 0 0 87911.11 85496.09 5053.13 o 14 0 0 4171.93 3940.70 425.56 o 16 0 0 24415.34 23687.86 1628.87 o 1 1 0 67412.63 81606.84 4948.31 o 3 1 0 308580.16 336263.72 14564.35 o 5 1 0 49568.54 45810.22 1614.78 o 7 1 0 25269.93 25746.74 1589.88 o 9 1 0 91198.14 89217.85 3148.99 o 11 1 0 10766.25 10902.13 471.23 o 13 1 0 28909.73 27181.76 1242.95 o 15 1 0 48751.43 46454.83 2052.64 o 0 2 0 311493.91 303128.22 17242.19 o 2 2 0 189808.67 203428.61 8190.09 o 4 2 0 62292.14 57789.42 1708.47 o 6 2 0 149287.61 141578.39 4778.30 o 8 2 0 23506.09 22438.54 843.98 o 10 2 0 48397.65 44196.00 1614.03 o 12 2 0 56097.00 54760.05 2006.55 o 14 2 0 6671.60 6262.04 401.68 o 16 2 0 25645.64 24944.09 1207.43 o 1 3 0 26335.01 24693.28 1457.22 o 3 3 0 209200.02 215759.20 8018.67 o 5 3 0 74160.42 68394.11 2280.03 o 7 3 0 12448.07 10424.61 433.16 o 9 3 0 39272.14 33864.91 1701.46 o 11 3 0 9626.00 8891.88 398.05 o 13 3 0 21264.77 20624.20 849.76 o 15 3 0 26262.20 24118.09 1637.89 o 0 4 0 180386.66 175915.25 10054.77 o 2 4 0 49196.79 48623.45 2219.82 o 4 4 0 18087.90 17156.58 1396.23 o 6 4 0 66810.88 62975.25 2143.19 o 8 4 0 17292.97 14842.70 607.50 o 10 4 0 22018.47 18182.03 922.46 o 12 4 0 33225.97 29675.37 1451.48 o 14 4 0 5597.89 5603.69 472.43 o 1 5 0 17088.20 17857.64 801.72 o 3 5 0 56731.50 59358.84 2256.46 o 5 5 0 9230.69 8830.90 675.30 o 7 5 0 3188.72 2661.03 221.28 o 9 5 0 35535.12 31266.41 1502.66 o 11 5 0 3510.20 3021.70 268.71 o 13 5 0 5603.85 4928.55 559.93 o 0 6 0 91435.85 100183.73 5823.55 o 2 6 0 19345.77 21484.18 977.99 o 4 6 0 736.07 1031.93 135.21 o 6 6 0 33609.05 33832.11 1610.58 o 8 6 0 2291.30 2025.18 215.23 o 10 6 0 1991.68 2000.63 230.59 o 12 6 0 27778.13 25161.39 1302.93 o 1 7 0 5114.77 7073.81 754.16 o 3 7 0 14685.59 16754.06 883.67 o 5 7 0 7754.16 9043.63 553.46 o 7 7 0 3124.37 3151.68 284.04 o 9 7 0 9457.68 9875.71 608.70 o 2 8 0 5810.96 6782.95 797.37 o 4 8 0 5330.29 6730.69 827.70 o -15 1 1 1977.73 1770.59 224.10 o -13 1 1 5695.63 5080.14 345.15 o -11 1 1 552.22 476.24 87.43 o -9 1 1 20.62 25.75 38.94 o -7 1 1 235.51 215.93 38.42 o -5 1 1 2025.38 1869.91 103.60 o -3 1 1 418.61 381.83 62.17 o -1 1 1 17756.19 20092.38 831.86 o 1 1 1 11272.12 12306.61 657.99 o 3 1 1 411.11 458.86 34.71 o 5 1 1 1446.62 2029.08 151.23 o 7 1 1 127.93 122.98 38.26 o 9 1 1 919.90 981.90 96.75 o 11 1 1 4528.97 4484.68 242.15 o 13 1 1 193.32 169.49 88.58 o 15 1 1 50.48 36.34 92.84 o -16 2 1 5144.25 4769.13 376.04 o -14 2 1 35.27 0.00 82.81 o -12 2 1 2674.89 2747.50 197.09 o -10 2 1 11623.19 10960.32 550.94 o -8 2 1 1374.04 1550.74 159.59 o -6 2 1 879.99 766.85 55.65 o -4 2 1 31782.20 31119.60 1271.44 o -2 2 1 5054.54 5633.82 247.18 o 0 2 1 1217.19 1244.74 74.83 o 2 2 1 32807.27 31453.09 1120.25 o 4 2 1 7486.72 7427.18 264.41 o 6 2 1 75.19 79.62 31.32 o 8 2 1 21752.12 20393.95 770.25 o 10 2 1 3213.41 3097.13 185.30 o 12 2 1 85.67 108.07 62.94 o 14 2 1 580.02 682.87 138.57 o 16 2 1 9.67 143.99 147.51 o -15 3 1 6876.96 6307.82 598.67 o -13 3 1 9659.33 9211.18 453.12 o -11 3 1 2800.99 2420.63 177.82 o -9 3 1 14284.63 12082.91 494.71 o -7 3 1 8127.00 7706.83 335.20 o -5 3 1 348.81 396.78 104.91 o -3 3 1 21161.98 21694.84 863.00 o -1 3 1 4373.17 4487.84 320.39 o 1 3 1 2340.16 2577.90 147.55 o 3 3 1 12169.79 10998.74 597.92 o 5 3 1 30021.86 27946.37 1025.15 o 7 3 1 329.14 172.59 88.38 o 9 3 1 1757.76 1539.52 122.38 o 11 3 1 4303.95 4297.06 242.29 o 13 3 1 2298.30 2075.48 231.69 o 15 3 1 1224.88 1299.60 271.50 o -14 4 1 6224.60 5554.93 419.78 o -12 4 1 14205.61 12742.20 718.63 o -10 4 1 12485.98 10702.23 482.14 o -8 4 1 17295.63 15700.14 620.20 o -6 4 1 17045.83 15509.71 599.78 o -4 4 1 4912.64 5221.62 324.31 o -2 4 1 47.57 58.66 41.96 o 0 4 1 18226.61 18774.06 806.39 o 2 4 1 17742.85 17472.51 771.22 o 4 4 1 3595.01 3045.19 335.76 o 6 4 1 26843.32 24197.83 916.55 o 8 4 1 12248.48 10445.13 446.91 o 10 4 1 5673.94 5136.18 342.87 o 12 4 1 5332.65 4696.73 344.18 o 14 4 1 4610.70 3606.11 328.13 o -13 5 1 14285.65 12892.71 818.98 o -11 5 1 2807.90 2639.76 260.08 o -9 5 1 13728.01 11688.53 650.74 o -7 5 1 29750.86 27670.76 1010.57 o -5 5 1 462.90 474.33 102.58 o -3 5 1 9197.50 9511.56 433.89 o -1 5 1 24825.33 26645.72 1156.18 o 1 5 1 1260.45 1361.70 140.32 o 3 5 1 31842.00 33077.54 1145.01 o 5 5 1 39665.32 37477.01 1728.15 o 7 5 1 9149.15 8232.72 473.75 o 9 5 1 7435.13 6231.59 396.73 o 11 5 1 7412.51 6366.47 426.49 o 13 5 1 5601.67 5394.66 406.09 o -12 6 1 9497.26 8574.86 569.15 o -10 6 1 25945.65 22802.04 1175.36 o -8 6 1 5346.92 5296.48 567.35 o -6 6 1 5879.88 6101.11 395.98 o -4 6 1 27113.60 26678.08 1102.78 o -2 6 1 728.95 734.87 114.97 o 0 6 1 20105.54 21889.29 1379.15 o 2 6 1 47518.21 49220.71 2247.43 o 4 6 1 385.23 375.27 99.41 o 6 6 1 11320.97 10967.76 610.08 o 8 6 1 45319.81 40742.49 1917.29 o 10 6 1 7216.46 6662.41 443.56 o -9 7 1 4932.13 4836.73 380.28 o -7 7 1 18848.87 20252.05 1062.08 o -5 7 1 2308.64 2340.81 246.49 o -3 7 1 10135.19 9644.78 1211.02 o -1 7 1 29122.22 33922.09 2492.82 o 1 7 1 183.34 266.03 106.69 o 3 7 1 17021.40 19025.91 979.89 o 5 7 1 43108.16 46390.48 2176.29 o 7 7 1 1256.72 1281.67 255.11 o 9 7 1 5751.11 5327.13 395.13 o -6 8 1 3235.80 4293.60 738.27 o -4 8 1 28903.81 35963.20 2881.69 o -2 8 1 572.94 846.95 363.85 o 0 8 1 12083.17 15221.71 1386.86 o 2 8 1 41332.05 47659.71 3535.78 o 4 8 1 2242.69 2384.36 497.62 o -16 0 2 6815.30 6624.62 666.40 o -14 0 2 34858.23 34223.82 2214.18 o -12 0 2 3367.64 3753.03 388.24 o -10 0 2 38793.38 37605.83 2308.66 o -8 0 2 148049.94 143985.63 9646.31 o -6 0 2 13353.40 12591.51 602.71 o -4 0 2 16760.89 16132.18 975.96 o 0 0 2 17249.79 28449.58 1935.74 o 2 0 2 26015.56 26914.01 1177.19 o 4 0 2 163435.09 163489.66 7076.54 o 6 0 2 17327.50 18892.71 869.56 o 8 0 2 55881.14 53390.96 2383.73 o 10 0 2 125865.55 126116.53 5553.55 o 12 0 2 2927.17 2847.11 310.10 o 14 0 2 25138.06 24335.75 1591.86 o 16 0 2 42195.48 40316.79 2553.31 o -15 1 2 325.96 274.23 128.89 o -13 1 2 48225.08 47918.26 2101.10 o -11 1 2 66232.13 66905.27 2415.11 o -9 1 2 5792.58 5471.60 265.15 o -7 1 2 90711.84 89458.27 3726.59 o -5 1 2 202004.73 176975.33 7627.96 o -3 1 2 28588.08 26536.85 1035.97 o -1 1 2 39551.15 43205.58 1496.62 o 1 1 2 151372.33 163366.06 7608.50 o 3 1 2 3653.77 4190.94 225.19 o 5 1 2 55393.02 58034.77 2575.34 o 7 1 2 124136.73 125540.05 3878.78 o 9 1 2 497.94 625.16 70.01 o 11 1 2 67024.16 65229.36 2344.08 o 13 1 2 78564.04 75963.23 3190.29 o 15 1 2 4151.63 3882.96 300.97 o -16 2 2 13514.73 13552.83 764.40 o -14 2 2 13035.66 13147.55 709.85 o -12 2 2 3210.83 3027.22 211.71 o -10 2 2 99187.05 90124.06 3207.01 o -8 2 2 98458.59 92789.21 3268.22 o -6 2 2 66293.78 59342.00 3931.28 o -4 2 2 23572.38 21447.44 2014.63 o -2 2 2 62973.53 68769.34 2241.32 o 0 2 2 16729.26 16919.07 607.13 o 2 2 2 26667.24 25352.93 955.88 o 4 2 2 150470.39 138896.02 5187.39 o 6 2 2 43.56 136.40 59.72 o 8 2 2 68338.38 64332.13 2278.41 o 10 2 2 77416.80 74589.71 2653.22 o 12 2 2 9409.77 9262.84 424.21 o 14 2 2 34641.32 30296.96 1950.66 o -15 3 2 383.56 371.51 238.34 o -13 3 2 32712.21 30076.54 1191.43 o -11 3 2 50920.38 46113.18 1711.98 o -9 3 2 2469.63 2559.93 194.49 o -7 3 2 94617.73 86138.20 4258.48 o -5 3 2 103164.51 95123.67 6918.44 o -3 3 2 5623.88 5170.60 266.83 o -1 3 2 87491.79 85768.23 3481.50 o 1 3 2 130704.47 138436.02 7143.49 o 3 3 2 18797.42 17283.30 1393.19 o 5 3 2 74062.18 62104.40 2916.79 o 7 3 2 32421.49 28879.84 1002.44 o 9 3 2 593.44 632.56 82.82 o 11 3 2 60741.41 54541.49 2500.68 o 13 3 2 40233.61 38519.86 1844.58 o 15 3 2 9126.54 8570.75 723.51 o -14 4 2 15340.08 14649.04 844.23 o -12 4 2 125.99 72.05 69.75 o -10 4 2 40445.05 37074.60 1399.59 o -8 4 2 84410.43 78606.05 2665.49 o -6 4 2 17000.86 16064.31 704.97 o -4 4 2 23412.69 23183.91 944.24 o -2 4 2 55306.67 54179.75 2245.32 o 0 4 2 7926.49 8532.75 367.33 o 2 4 2 43728.73 44500.24 2128.21 o 4 4 2 41033.59 35346.22 2337.73 o 6 4 2 1293.90 1103.63 361.00 o 8 4 2 40864.46 37160.85 1715.68 o 10 4 2 53194.09 45967.31 2122.82 o 12 4 2 1802.76 1757.86 206.54 o 14 4 2 14546.01 12809.92 749.78 o -13 5 2 19000.27 16581.02 930.25 o -11 5 2 37308.44 32064.18 1572.94 o -9 5 2 614.21 957.36 239.19 o -7 5 2 28968.79 26031.39 952.64 o -5 5 2 79237.38 72966.86 4647.76 o -3 5 2 4217.63 3996.36 225.45 o -1 5 2 21515.85 23502.75 880.58 o 1 5 2 38379.79 41910.10 1509.35 o 3 5 2 3215.23 3090.60 201.72 o 5 5 2 22631.46 20945.28 1010.74 o 7 5 2 42763.30 38923.35 1805.22 o 9 5 2 778.83 767.60 132.72 o 11 5 2 23519.31 20879.22 1067.75 o 13 5 2 30043.34 26725.14 1358.54 o -12 6 2 159.74 215.53 113.48 o -10 6 2 11479.92 10847.49 811.80 o -8 6 2 37623.96 35869.11 1728.17 o -6 6 2 521.73 676.45 138.78 o -4 6 2 14625.44 15721.23 684.03 o -2 6 2 54591.89 55281.59 3421.85 o 0 6 2 489.14 794.84 244.96 o 2 6 2 9911.10 10477.81 566.27 o 4 6 2 29544.34 30430.29 1441.92 o 6 6 2 216.92 235.04 89.37 o 8 6 2 13538.89 11799.58 658.34 o 10 6 2 22155.26 18387.14 969.10 o -9 7 2 282.88 379.48 143.34 o -7 7 2 15084.79 15550.90 865.15 o -5 7 2 22413.35 26305.39 2183.36 o -3 7 2 1575.74 1546.49 420.88 o -1 7 2 13114.07 14831.42 1086.47 o 1 7 2 11174.05 12486.74 681.48 o 3 7 2 287.20 460.32 125.83 o 5 7 2 18015.48 17726.95 942.63 o 7 7 2 9383.24 9255.01 564.90 o 9 7 2 94.73 163.00 108.61 o -6 8 2 2830.46 3840.52 726.67 o -4 8 2 5184.22 6343.61 910.23 o 2 8 2 10718.05 12364.18 1150.15 o 4 8 2 3649.63 4326.53 361.61 o -17 1 3 379.13 188.03 160.29 o -15 1 3 5538.32 5991.42 518.79 o -13 1 3 9.39 158.89 89.29 o -11 1 3 255.91 17.90 78.82 o -9 1 3 2322.33 2061.76 255.48 o -7 1 3 855.94 995.59 152.33 o -5 1 3 4621.27 4687.29 237.38 o -3 1 3 10591.58 9653.14 412.70 o -1 1 3 2458.80 2739.89 123.21 o 1 1 3 128.35 134.38 28.12 o 3 1 3 3685.48 3549.08 213.81 o 5 1 3 3591.05 3740.91 242.12 o 7 1 3 906.25 868.44 136.69 o 9 1 3 8699.77 8825.27 331.88 o 11 1 3 9379.70 9423.03 413.20 o 13 1 3 23.99 66.72 66.95 o 15 1 3 3478.70 3414.47 268.37 o -16 2 3 30.38 46.18 122.47 o -14 2 3 195.04 89.00 95.61 o -12 2 3 2395.70 2038.45 196.30 o -10 2 3 1392.99 1129.63 176.11 o -8 2 3 6071.99 5885.50 273.72 o -6 2 3 22996.45 23085.05 1008.69 o -4 2 3 114.08 57.16 40.08 o -2 2 3 17594.48 19444.67 661.43 o 0 2 3 25592.23 26814.17 945.86 o 2 2 3 914.21 939.69 62.16 o 4 2 3 2218.67 2062.20 213.85 o 6 2 3 19116.96 18722.82 694.98 o 8 2 3 313.84 276.52 55.36 o 10 2 3 1239.90 1221.70 113.74 o 12 2 3 859.77 747.75 106.16 o 14 2 3 88.34 8.66 112.16 o -15 3 3 4282.41 4420.77 361.53 o -13 3 3 4012.49 3806.88 307.36 o -11 3 3 10217.83 8938.91 540.66 o -9 3 3 4973.61 4571.78 380.94 o -7 3 3 26.85 79.24 53.45 o -5 3 3 30944.73 29418.19 1138.41 o -3 3 3 43062.24 44920.48 1495.74 o -1 3 3 36.38 10.52 27.16 o 1 3 3 15023.17 15306.43 564.86 o 3 3 3 38903.52 38446.70 1446.68 o 5 3 3 16.34 47.35 30.64 o 7 3 3 7953.55 6879.38 296.54 o 9 3 3 2499.03 2307.48 196.19 o 11 3 3 10.29 39.30 62.83 o 13 3 3 8230.73 7985.50 505.49 o 15 3 3 2683.65 2725.21 370.80 o -14 4 3 7475.67 7272.40 416.74 o -12 4 3 6814.73 6032.39 453.77 o -10 4 3 5220.61 4756.92 495.19 o -8 4 3 25132.58 23426.52 996.29 o -6 4 3 3360.80 3311.11 214.43 o -4 4 3 653.83 613.99 65.93 o -2 4 3 40686.87 42618.87 1519.00 o 0 4 3 45023.51 49672.18 1834.49 o 2 4 3 5221.03 5421.53 248.81 o 4 4 3 8688.49 7906.38 502.03 o 6 4 3 5649.63 5296.00 318.03 o 8 4 3 1223.10 1094.80 137.26 o 10 4 3 9959.71 8571.13 500.58 o 12 4 3 8614.89 7551.94 474.66 o 14 4 3 75.26 143.16 111.25 o -13 5 3 876.79 694.92 169.83 o -11 5 3 10326.64 9788.15 600.85 o -9 5 3 11081.28 10210.17 530.27 o -7 5 3 0.66 5.45 57.76 o -5 5 3 56759.47 54427.73 2356.32 o -3 5 3 33655.09 34204.52 1167.63 o -1 5 3 5172.72 5803.21 268.96 o 1 5 3 42257.00 42301.88 1917.78 o 3 5 3 33263.00 32777.36 1512.18 o 5 5 3 2221.04 2112.42 185.79 o 7 5 3 12639.21 11174.53 598.22 o 9 5 3 10036.89 8626.29 502.85 o 11 5 3 47.72 163.25 84.04 o 13 5 3 13187.60 12119.59 710.23 o -12 6 3 6910.54 6134.96 465.60 o -10 6 3 4.47 11.44 84.21 o -8 6 3 15936.04 15983.21 869.19 o -6 6 3 25024.49 24021.47 1149.07 o -4 6 3 531.47 610.36 119.51 o -2 6 3 32299.11 32868.98 1554.70 o 0 6 3 55575.47 58707.38 2650.91 o 2 6 3 1215.76 1334.54 154.61 o 4 6 3 5275.12 5347.10 345.12 o 6 6 3 25012.19 23296.27 1141.55 o 8 6 3 73.31 163.22 129.02 o 10 6 3 9395.67 8780.58 538.46 o -9 7 3 12599.96 12953.82 774.42 o -7 7 3 481.75 484.70 322.12 o -5 7 3 25304.54 23769.24 2579.31 o -3 7 3 54399.69 56194.93 2871.44 o -1 7 3 49.60 218.46 161.09 o 1 7 3 11867.06 12936.99 697.38 o 3 7 3 43865.92 47127.46 2186.42 o 5 7 3 83.63 20.09 74.90 o 7 7 3 6850.57 6851.25 503.12 o -6 8 3 18317.18 21646.24 2055.53 o -2 8 3 26093.89 26239.71 2789.19 o 2 8 3 3293.10 3242.95 500.81 o 4 8 3 11280.56 12698.51 732.76 o -16 0 4 57873.96 56575.05 3596.35 o -14 0 4 2733.45 3029.40 414.48 o -12 0 4 52815.38 56097.48 3439.22 o -10 0 4 53536.18 52056.35 3152.94 o -8 0 4 11.81 0.00 42.94 o -6 0 4 193796.02 179028.20 10289.43 o -4 0 4 43887.71 40058.58 2357.99 o -2 0 4 33779.04 30572.26 1279.69 o 0 0 4 235502.55 307302.34 13272.02 o 2 0 4 198583.31 227503.75 13099.54 o 4 0 4 197.21 130.47 59.04 o 6 0 4 77719.59 75801.88 3307.26 o 8 0 4 138120.92 133439.17 5815.38 o 10 0 4 344.94 341.21 85.66 o 12 0 4 22224.65 21674.75 1390.37 o 14 0 4 22595.67 23217.98 1512.31 o -17 1 4 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