# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' zid20 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 324.46 _exptl_crystal_F_000 861.50 _reflns_d_resolution_high 0.7574 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 11.8524 _cell_length_b 12.4583 _cell_length_c 6.3861 _cell_angle_alpha 90.000 _cell_angle_beta 113.838 _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 42535.62 41363.58 253.17 o 4 0 0 61142.34 59759.16 431.96 o 6 0 0 180.25 112.17 54.04 o 8 0 0 11665.62 12477.95 289.16 o 10 0 0 3583.13 3592.47 161.64 o 12 0 0 187.54 192.91 43.36 o 14 0 0 1444.77 1484.91 88.31 o 1 1 0 47.50 89.68 17.05 o 3 1 0 16802.04 18357.90 213.41 o 5 1 0 31846.51 35223.17 365.42 o 7 1 0 14500.11 16083.00 249.63 o 9 1 0 558.13 564.79 70.54 o 11 1 0 3172.70 3386.42 117.71 o 13 1 0 1522.03 1475.76 150.22 o 0 2 0 24064.89 22463.66 121.53 o 2 2 0 1957.20 1972.89 84.98 o 4 2 0 11219.76 11079.11 172.31 o 6 2 0 35.99 32.07 30.48 o 8 2 0 412.80 314.52 24.29 o 10 2 0 746.06 653.91 32.98 o 12 2 0 105.89 120.94 32.87 o 14 2 0 1890.10 2009.58 71.20 o 1 3 0 12.53 100.85 49.01 o 3 3 0 12295.70 11556.75 186.77 o 5 3 0 24233.79 25575.28 333.70 o 7 3 0 25279.18 25848.10 396.68 o 9 3 0 3544.70 3781.32 181.77 o 11 3 0 14912.53 14268.73 399.44 o 13 3 0 2065.11 2056.52 95.86 o 0 4 0 26594.70 25194.79 256.33 o 2 4 0 79105.84 81202.50 497.83 o 4 4 0 68.53 403.42 27.02 o 6 4 0 33963.11 36330.29 445.84 o 8 4 0 1365.24 1229.23 56.26 o 10 4 0 1185.24 1237.59 62.85 o 12 4 0 1628.97 1826.00 85.80 o 1 5 0 2937.83 3662.94 117.69 o 3 5 0 15888.53 17786.24 263.96 o 5 5 0 1008.17 1187.72 58.46 o 7 5 0 1726.85 1813.76 86.44 o 9 5 0 2071.63 2296.92 109.71 o 11 5 0 451.47 360.08 47.76 o 13 5 0 3901.18 4257.57 211.29 o 0 6 0 28269.29 30886.36 344.78 o 2 6 0 25797.99 24071.29 315.84 o 4 6 0 1957.81 1986.44 92.44 o 6 6 0 247.30 359.13 32.68 o 8 6 0 4722.31 4657.59 201.33 o 10 6 0 3027.42 2835.55 136.13 o 12 6 0 1532.43 1560.38 85.17 o 1 7 0 1686.68 1430.79 72.62 o 3 7 0 6512.92 6637.44 188.01 o 5 7 0 28317.67 27280.60 409.26 o 7 7 0 997.46 1012.56 52.48 o 9 7 0 7131.09 6734.56 255.86 o 11 7 0 19.56 76.03 60.32 o 0 8 0 12879.11 13465.61 272.07 o 2 8 0 149.80 115.31 56.87 o 4 8 0 1021.12 1308.02 64.74 o 6 8 0 205.70 155.53 70.69 o 8 8 0 1950.62 2091.22 107.19 o 10 8 0 161.47 197.62 81.37 o 12 8 0 646.69 624.35 61.90 o 1 9 0 3883.23 4054.13 162.95 o 3 9 0 642.27 533.58 35.82 o 5 9 0 5375.68 5590.23 215.84 o 7 9 0 83.46 71.63 32.05 o 9 9 0 7617.99 7283.27 291.10 o 11 9 0 103.21 79.49 41.79 o 0 10 0 30.20 32.99 55.61 o 2 10 0 2990.56 3164.89 154.71 o 4 10 0 65.58 169.97 71.95 o 6 10 0 215.88 287.49 35.19 o 8 10 0 2580.09 2539.70 126.69 o 10 10 0 1849.63 1734.28 86.12 o 1 11 0 757.00 645.45 44.94 o 3 11 0 3.04 -67.86 67.86 o 5 11 0 461.25 396.54 39.90 o 7 11 0 392.04 360.39 43.67 o 9 11 0 239.02 192.91 41.79 o 0 12 0 2489.21 2459.64 126.69 o 2 12 0 5417.23 5320.07 223.99 o 4 12 0 69.82 111.22 32.05 o 6 12 0 605.00 573.76 54.36 o 8 12 0 1025.33 955.61 68.82 o 1 13 0 101.19 37.39 74.78 o 3 13 0 5672.17 5981.39 247.57 o 5 13 0 1444.27 1361.12 72.91 o 7 13 0 2982.09 3619.62 169.44 o 0 14 0 902.90 837.76 61.28 o 2 14 0 2998.31 2934.42 151.53 o 4 14 0 29.62 -32.99 73.83 o 6 14 0 2857.95 2628.65 133.60 o 1 15 0 119.89 160.23 76.03 o 3 15 0 247.25 330.84 43.99 o 5 15 0 472.88 536.66 55.61 o 0 16 0 4101.80 4196.07 214.13 o 2 16 0 744.48 959.01 71.01 o -13 1 1 2550.31 2522.20 83.78 o -11 1 1 6404.95 6080.85 223.11 o -9 1 1 1162.23 995.28 37.10 o -7 1 1 2247.71 2142.98 68.26 o -5 1 1 965.91 1630.16 105.46 o -3 1 1 2713.23 3506.64 82.50 o -1 1 1 3340.67 3148.04 54.99 o 1 1 1 2005.74 1226.88 49.42 o 3 1 1 10458.21 9992.33 126.95 o 5 1 1 16648.53 16147.49 226.80 o 7 1 1 25.73 26.21 66.61 o 9 1 1 273.43 278.68 124.42 o 11 1 1 473.96 446.59 37.15 o 13 1 1 3405.03 3183.71 112.49 o -14 2 1 4084.87 4293.62 147.37 o -12 2 1 121.14 111.14 55.38 o -10 2 1 472.38 578.68 30.03 o -8 2 1 136.12 111.49 22.51 o -6 2 1 1705.77 1164.88 45.32 o -4 2 1 418.75 18.01 61.12 o -2 2 1 1992.06 1134.33 42.33 o 0 2 1 3910.41 3096.05 54.38 o 2 2 1 1743.78 2481.94 63.27 o 4 2 1 894.23 931.66 34.49 o 6 2 1 8595.72 8801.12 160.19 o 8 2 1 10756.66 10472.25 200.31 o 10 2 1 13941.19 13835.90 262.79 o 12 2 1 1126.52 1155.96 51.89 o -13 3 1 11.03 -64.09 64.09 o -11 3 1 1226.80 1034.26 60.97 o -9 3 1 2806.01 2720.46 135.52 o -7 3 1 195.23 121.91 53.41 o -5 3 1 3773.10 4414.12 137.22 o -3 3 1 419.00 347.57 27.03 o -1 3 1 6405.48 8093.62 142.40 o 1 3 1 1284.23 1504.35 72.95 o 3 3 1 1002.90 1061.51 53.44 o 5 3 1 1359.77 1663.17 83.61 o 7 3 1 819.18 905.05 46.82 o 9 3 1 1556.64 1524.04 71.35 o 11 3 1 256.89 190.40 48.07 o 13 3 1 744.30 765.13 64.42 o -14 4 1 94.82 217.41 40.53 o -12 4 1 1596.81 1488.78 76.37 o -10 4 1 1293.86 1334.12 67.88 o -8 4 1 9213.70 9913.87 262.45 o -6 4 1 9443.31 8752.02 218.19 o -4 4 1 1329.73 689.12 33.32 o -2 4 1 4458.16 3465.87 110.57 o 0 4 1 18830.80 18834.83 253.64 o 2 4 1 836.07 639.94 29.86 o 4 4 1 128.60 61.27 49.33 o 6 4 1 7100.44 7005.22 210.35 o 8 4 1 509.90 497.41 40.85 o 10 4 1 5540.85 5722.46 246.31 o 12 4 1 632.02 680.28 61.27 o -13 5 1 3668.66 3878.61 202.80 o -11 5 1 7605.66 7627.22 284.83 o -9 5 1 2059.96 2166.20 110.34 o -7 5 1 878.18 661.53 38.34 o -5 5 1 1868.92 2146.46 97.47 o -3 5 1 551.00 690.43 33.94 o -1 5 1 5249.35 4585.16 130.43 o 1 5 1 2804.88 2081.16 98.16 o 3 5 1 20929.94 19910.94 299.15 o 5 5 1 13374.27 13298.65 276.78 o 7 5 1 5554.20 5442.50 205.48 o 9 5 1 115.74 87.97 73.52 o 11 5 1 24.19 0.00 85.14 o -12 6 1 2542.82 2549.98 131.71 o -10 6 1 720.86 665.86 50.91 o -8 6 1 496.93 587.28 43.36 o -6 6 1 26.66 -40.21 55.92 o -4 6 1 343.52 241.32 27.02 o -2 6 1 306.83 212.73 26.08 o 0 6 1 303.81 245.29 18.22 o 2 6 1 220.39 242.57 26.08 o 4 6 1 3268.14 3446.63 146.57 o 6 6 1 683.81 607.42 43.05 o 8 6 1 5330.24 5211.91 225.88 o 10 6 1 845.15 786.22 60.02 o 12 6 1 1041.77 963.15 73.22 o -13 7 1 637.25 689.08 64.10 o -11 7 1 722.21 676.84 60.96 o -9 7 1 843.47 732.81 52.79 o -7 7 1 3.04 111.53 65.35 o -5 7 1 2220.48 2348.93 109.10 o -3 7 1 1221.83 1520.99 76.69 o -1 7 1 13062.38 13617.68 257.37 o 1 7 1 4752.00 4780.64 158.00 o 3 7 1 14823.97 14234.25 283.87 o 5 7 1 7522.06 7542.26 231.43 o 7 7 1 12001.64 11332.37 315.46 o 9 7 1 597.66 649.18 48.08 o 11 7 1 380.87 317.03 51.53 o -12 8 1 41.05 85.14 79.80 o -10 8 1 3718.91 3416.39 182.06 o -8 8 1 12114.79 11821.22 329.95 o -6 8 1 14909.02 14956.42 335.71 o -4 8 1 10305.60 9422.64 245.24 o -2 8 1 13205.20 12748.50 271.10 o 0 8 1 23700.44 23660.69 523.60 o 2 8 1 12629.43 13207.36 277.93 o 4 8 1 1519.52 1537.33 78.58 o 6 8 1 4.68 -54.67 54.67 o 8 8 1 5308.88 5504.86 250.39 o 10 8 1 1694.04 1591.87 82.03 o -11 9 1 1298.66 1194.82 76.68 o -9 9 1 2873.24 2826.62 143.99 o -7 9 1 191.91 177.83 38.65 o -5 9 1 7977.23 7807.78 245.61 o -3 9 1 2205.79 2102.31 109.41 o -1 9 1 791.97 829.63 45.88 o 1 9 1 4640.78 4473.04 174.62 o 3 9 1 1200.74 1085.86 51.86 o 5 9 1 12146.20 11784.87 315.80 o 7 9 1 1242.65 1360.78 63.17 o 9 9 1 1126.23 1091.08 71.34 o 11 9 1 7.96 0.00 71.63 o -10 10 1 2985.67 2848.53 146.18 o -8 10 1 2002.14 2035.86 102.47 o -6 10 1 200.26 190.40 36.13 o -4 10 1 1984.77 2193.19 110.65 o -2 10 1 318.12 354.11 37.39 o 0 10 1 324.37 336.98 25.92 o 2 10 1 1671.55 1579.78 76.07 o 4 10 1 0.43 -15.71 56.87 o 6 10 1 31.76 -9.11 62.52 o 8 10 1 1426.91 1410.46 74.48 o 10 10 1 6.32 38.02 65.98 o -11 11 1 736.38 769.21 70.39 o -9 11 1 2922.03 2844.10 127.32 o -7 11 1 581.80 523.49 49.96 o -5 11 1 1548.72 1528.11 72.92 o -3 11 1 6387.43 6293.89 242.63 o -1 11 1 1131.61 1099.63 60.34 o 1 11 1 15631.36 16043.35 367.19 o 3 11 1 7893.50 7356.71 268.83 o 5 11 1 20886.28 20692.31 455.87 o 7 11 1 7026.57 6808.39 291.37 o 9 11 1 4724.58 4238.44 216.67 o -10 12 1 1293.18 1246.03 81.39 o -8 12 1 5876.89 6178.96 281.53 o -6 12 1 14283.92 14404.30 395.86 o -4 12 1 4813.00 4685.92 220.80 o -2 12 1 11972.96 12482.73 345.66 o 0 12 1 12828.29 12893.57 393.48 o 2 12 1 5393.60 5439.10 232.16 o 4 12 1 339.44 443.97 42.73 o 6 12 1 24.33 52.78 34.56 o 8 12 1 9.11 135.72 66.61 o -9 13 1 1063.77 988.92 75.42 o -7 13 1 2012.37 2191.35 117.24 o -3 13 1 355.15 395.27 43.05 o -1 13 1 5563.69 5264.15 239.39 o 1 13 1 717.14 729.95 51.85 o 3 13 1 250.17 171.24 73.21 o 5 13 1 170.28 -11.00 84.83 o 7 13 1 1432.12 1341.29 79.82 o -8 14 1 338.60 313.57 51.84 o -6 14 1 2750.33 2864.06 144.92 o -4 14 1 1778.36 1920.02 96.80 o -2 14 1 6051.17 5776.74 273.06 o 0 14 1 845.47 851.22 42.50 o 2 14 1 2817.31 2840.60 151.21 o 4 14 1 13.42 -34.56 86.71 o 6 14 1 261.02 265.81 50.59 o -5 15 1 188.64 50.90 101.48 o -3 15 1 206.46 120.96 82.00 o -1 15 1 5653.75 5604.49 275.54 o 1 15 1 2031.03 2102.71 105.92 o 3 15 1 8682.06 8686.25 345.25 o -2 16 1 1015.13 1075.64 70.08 o 0 16 1 5989.44 6211.75 380.76 o 2 16 1 69.15 -88.91 88.91 o -14 0 2 2.09 -78.54 78.54 o -12 0 2 9237.05 9500.68 319.59 o -10 0 2 118.02 65.98 70.69 o -8 0 2 66790.47 67569.46 637.73 o -6 0 2 24410.67 24647.97 329.28 o -4 0 2 27886.32 26077.25 289.56 o -2 0 2 10.64 76.03 49.64 o 0 0 2 20023.67 22393.89 362.55 o 2 0 2 1044.59 699.10 42.44 o 4 0 2 6312.98 6053.79 177.00 o 6 0 2 17935.07 18030.48 351.92 o 8 0 2 1043.87 1123.48 54.68 o 10 0 2 16380.78 16038.95 425.36 o 12 0 2 211.45 177.52 99.91 o -15 1 2 41.90 -1.15 91.58 o -13 1 2 847.01 824.12 43.77 o -11 1 2 423.78 507.25 30.55 o -9 1 2 150.74 244.72 25.45 o -7 1 2 1925.22 1888.49 67.12 o -5 1 2 49.51 9.39 30.82 o -3 1 2 25757.46 26522.34 195.87 o -1 1 2 51168.99 52841.07 482.80 o 1 1 2 20696.04 19746.45 183.25 o 3 1 2 6192.56 6185.06 122.07 o 5 1 2 10933.91 11112.56 269.93 o 7 1 2 2317.80 2398.63 91.33 o 9 1 2 330.86 372.75 26.07 o 11 1 2 11.82 39.19 32.14 o -14 2 2 2118.14 1956.82 150.40 o -12 2 2 4118.55 3757.90 124.77 o -10 2 2 731.63 675.99 33.10 o -8 2 2 12759.30 12526.46 199.11 o -6 2 2 4053.03 4619.81 184.11 o -4 2 2 3026.82 2340.55 108.25 o -2 2 2 4274.06 4204.20 107.90 o 0 2 2 3087.81 2623.76 49.25 o 2 2 2 11.17 151.28 23.56 o 4 2 2 5499.76 5726.97 180.23 o 6 2 2 1556.33 1394.05 48.31 o 8 2 2 353.89 313.94 26.74 o 10 2 2 6060.55 6072.99 188.40 o 12 2 2 697.68 661.16 48.70 o -15 3 2 3194.55 3096.56 145.24 o -13 3 2 2862.67 3233.94 158.44 o -11 3 2 8160.06 8082.52 274.83 o -9 3 2 1404.88 1447.70 62.55 o -7 3 2 917.65 1061.64 50.91 o -5 3 2 14222.07 13432.21 242.19 o -3 3 2 2628.47 1968.92 90.30 o -1 3 2 41922.46 37793.21 349.90 o 1 3 2 918.97 2488.16 101.53 o 3 3 2 27663.07 26783.21 353.53 o 5 3 2 7369.54 7108.17 213.83 o 7 3 2 15223.97 14816.63 344.17 o 9 3 2 114.06 0.00 83.57 o 11 3 2 75.52 105.56 73.20 o -14 4 2 6089.33 6099.38 302.61 o -12 4 2 754.06 750.70 55.62 o -10 4 2 13994.89 14995.48 365.78 o -8 4 2 7805.55 7521.06 228.02 o -6 4 2 37555.98 38922.99 451.12 o -4 4 2 1743.24 3076.02 117.59 o -2 4 2 213.04 13.83 43.99 o 0 4 2 2338.60 2811.24 77.18 o 2 4 2 1449.09 1750.07 83.62 o 4 4 2 7137.04 7253.75 203.77 o 6 4 2 958.17 869.88 49.02 o 8 4 2 10059.68 10061.25 308.96 o 10 4 2 2943.18 2893.19 137.38 o -13 5 2 34.48 68.81 79.49 o -11 5 2 2762.52 2790.78 136.13 o -9 5 2 8945.42 9142.62 275.89 o -7 5 2 9636.18 10258.58 257.48 o -5 5 2 343.35 425.77 28.91 o -3 5 2 9829.70 10934.09 220.54 o -1 5 2 3020.01 3479.17 127.10 o 1 5 2 8845.81 9811.32 212.52 o 3 5 2 405.52 399.06 30.79 o 5 5 2 8192.17 8608.92 247.86 o 7 5 2 1784.53 1844.74 90.84 o 9 5 2 1895.53 1897.49 99.95 o 11 5 2 272.78 197.31 83.58 o -14 6 2 232.28 -65.35 106.82 o -12 6 2 415.44 388.04 50.59 o -10 6 2 3680.32 3722.59 167.29 o -8 6 2 1558.02 1510.60 75.44 o -6 6 2 14817.21 14321.63 295.81 o -4 6 2 3133.94 3288.86 140.60 o -2 6 2 8888.19 8198.40 200.84 o 0 6 2 154.51 92.53 33.88 o 2 6 2 67.70 36.13 50.90 o 4 6 2 3099.90 2689.06 121.39 o 6 6 2 150.39 153.01 30.16 o 8 6 2 5645.70 5249.81 233.11 o 10 6 2 619.32 656.71 54.99 o -13 7 2 4961.10 4941.28 228.63 o -11 7 2 977.50 925.45 61.91 o -9 7 2 3083.66 2884.81 143.69 o -7 7 2 1847.61 1811.56 96.50 o -5 7 2 485.83 498.68 36.76 o -3 7 2 34887.84 33479.61 432.17 o -1 7 2 2583.67 2373.60 106.29 o 1 7 2 34786.13 33533.77 445.32 o 3 7 2 28.77 -49.64 51.84 o 5 7 2 17184.10 16566.22 361.71 o 7 7 2 1850.99 1780.28 93.67 o 9 7 2 48.27 54.67 64.72 o 11 7 2 1624.46 1777.85 86.11 o -12 8 2 600.55 650.43 60.02 o -10 8 2 2.43 19.48 65.03 o -8 8 2 1439.98 1581.20 84.54 o -6 8 2 3618.10 3700.72 169.20 o -4 8 2 1158.22 1150.61 56.89 o -2 8 2 206.83 187.89 28.28 o 0 8 2 460.30 463.09 25.29 o 2 8 2 2915.01 3034.76 149.05 o 4 8 2 5334.45 5381.72 215.84 o 6 8 2 1519.56 1491.32 82.66 o 8 8 2 267.66 268.64 42.42 o 10 8 2 323.12 378.61 50.59 o -11 9 2 4074.98 3744.73 201.56 o -9 9 2 6241.10 6271.50 263.03 o -7 9 2 207.03 170.92 37.70 o -5 9 2 71.62 144.84 62.21 o -3 9 2 340.58 386.16 34.56 o -1 9 2 9701.87 10248.29 273.49 o 1 9 2 134.35 104.94 58.12 o 3 9 2 1081.82 1194.84 57.83 o 5 9 2 1232.72 1346.65 62.85 o 7 9 2 901.64 1010.91 62.22 o 9 9 2 145.12 50.58 85.77 o -12 10 2 295.25 356.61 58.13 o -10 10 2 3955.48 3870.13 180.80 o -8 10 2 2594.38 2541.32 125.43 o -6 10 2 3217.92 3311.25 156.27 o -4 10 2 613.46 577.87 45.88 o -2 10 2 193.22 257.64 35.50 o 0 10 2 45.43 -21.82 39.70 o 2 10 2 917.40 879.27 50.59 o 4 10 2 337.07 357.25 42.42 o 6 10 2 789.53 907.19 60.96 o 8 10 2 4158.37 4667.26 219.80 o -11 11 2 1330.17 1362.94 83.59 o -9 11 2 619.56 592.62 61.27 o -7 11 2 162.86 127.25 72.58 o -5 11 2 2112.91 2174.59 103.10 o -3 11 2 417.03 445.24 40.22 o -1 11 2 4679.00 4316.25 211.69 o 1 11 2 2690.30 2726.67 130.16 o 3 11 2 4025.71 3911.75 177.99 o 5 11 2 428.62 392.44 46.50 o 7 11 2 164.27 121.90 71.01 o -10 12 2 1901.05 1869.11 94.29 o -8 12 2 53.66 101.79 75.72 o -6 12 2 3575.46 3507.75 184.25 o -4 12 2 474.84 579.41 44.30 o -2 12 2 1130.41 1112.80 63.17 o 0 12 2 179.13 219.72 25.86 o 2 12 2 54.98 19.48 65.35 o 4 12 2 378.32 162.13 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