# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' wk82 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1402.63 _exptl_crystal_F_000 5631.26 _reflns_d_resolution_high 0.8009 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 35.0070 _cell_length_b 19.7600 _cell_length_c 24.8260 _cell_angle_alpha 90.000 _cell_angle_beta 127.681 _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 3629.95 3131.91 145.19 o 4 0 0 15018.95 17247.96 469.32 o 6 0 0 545.17 373.34 165.93 o 8 0 0 179748.38 178240.23 7456.43 o 10 0 0 2992.28 2554.55 611.86 o 12 0 0 277542.59 266636.84 6394.41 o 14 0 0 25159.85 23985.37 805.04 o 16 0 0 15105.80 14810.99 664.30 o 18 0 0 13046.11 13032.59 637.82 o 20 0 0 17844.02 15925.80 751.09 o 22 0 0 9.74 -360.58 549.64 o 24 0 0 1123.29 1283.36 426.85 o 26 0 0 501.54 813.17 448.27 o 28 0 0 642.18 912.61 850.39 o 1 1 0 309.46 -62.22 62.22 o 3 1 0 141936.23 165497.72 2469.06 o 5 1 0 739.12 1035.48 76.24 o 7 1 0 16137.82 18551.59 391.21 o 9 1 0 7268.33 8005.35 261.42 o 11 1 0 39136.31 35118.47 707.41 o 13 1 0 21966.42 21263.25 446.88 o 15 1 0 12557.02 12322.56 518.76 o 17 1 0 557.61 819.39 245.78 o 19 1 0 12855.17 11803.55 530.02 o 21 1 0 3237.37 3874.67 274.67 o 23 1 0 4736.46 4710.81 411.99 o 25 1 0 653.01 700.98 300.70 o 27 1 0 47.81 160.00 392.38 o 0 2 0 4276.93 4928.31 169.20 o 2 2 0 340774.25 408294.06 6764.05 o 4 2 0 2184.57 2607.61 75.62 o 6 2 0 187252.23 197476.92 2960.50 o 8 2 0 11787.74 11820.36 258.86 o 10 2 0 2878.21 3969.95 187.56 o 12 2 0 6101.23 6131.62 347.68 o 14 2 0 4031.67 3272.89 256.77 o 16 2 0 197.23 274.61 165.09 o 18 2 0 18898.38 17000.12 596.01 o 20 2 0 2539.98 2999.16 706.91 o 22 2 0 4.83 -232.40 232.40 o 24 2 0 2544.85 2928.29 326.32 o 26 2 0 201.77 422.16 427.21 o 28 2 0 356.04 407.12 459.88 o 1 3 0 674.64 1343.11 86.85 o 3 3 0 4593.42 6006.79 154.26 o 5 3 0 123671.10 136494.95 3130.07 o 7 3 0 5993.21 6736.54 185.29 o 9 3 0 21054.50 22964.51 429.75 o 11 3 0 61396.37 63952.61 1038.88 o 13 3 0 25689.02 24257.77 487.32 o 15 3 0 2336.88 2592.93 234.35 o 17 3 0 24653.58 23549.75 686.75 o 19 3 0 36810.48 37120.25 942.89 o 21 3 0 576.62 99.20 207.05 o 23 3 0 567.41 424.87 297.22 o 25 3 0 5256.26 5212.18 510.56 o 27 3 0 1532.04 1028.28 477.95 o 29 3 0 51.67 1306.69 705.20 o 0 4 0 73599.52 79509.85 1572.58 o 2 4 0 46.52 121.19 64.12 o 4 4 0 37455.90 41490.27 1198.46 o 6 4 0 11313.90 11932.75 219.89 o 8 4 0 20904.91 24232.22 403.49 o 10 4 0 4422.42 4410.18 191.53 o 12 4 0 67.31 -87.53 148.88 o 14 4 0 813.04 595.52 146.75 o 16 4 0 4981.59 4274.44 297.36 o 18 4 0 9289.77 8821.32 599.82 o 20 4 0 9953.00 11249.57 709.51 o 22 4 0 481.87 730.90 289.60 o 24 4 0 3552.53 4747.15 985.20 o 26 4 0 79.80 332.36 602.18 o 28 4 0 3.10 -942.08 995.57 o 30 4 0 782.55 1617.81 788.16 o 1 5 0 287.31 293.90 72.37 o 3 5 0 18832.40 19416.02 466.91 o 5 5 0 23.49 169.87 68.12 o 7 5 0 27092.25 26934.83 424.53 o 9 5 0 7540.26 7032.95 172.33 o 11 5 0 32927.72 32609.69 688.69 o 13 5 0 128.82 384.34 116.58 o 15 5 0 4861.01 4084.59 326.32 o 17 5 0 8268.29 8418.11 403.47 o 19 5 0 289.87 -167.24 167.24 o 21 5 0 532.23 755.81 258.03 o 23 5 0 134.61 -341.93 512.69 o 25 5 0 1870.29 550.85 630.13 o 27 5 0 2089.03 967.77 688.84 o 29 5 0 220.40 186.67 767.42 o 0 6 0 684.81 883.21 137.18 o 2 6 0 286001.25 316820.75 4780.07 o 4 6 0 4314.78 4118.46 254.21 o 6 6 0 316911.19 331177.31 6359.61 o 8 6 0 11341.39 10707.52 234.46 o 10 6 0 12026.40 14387.49 329.78 o 12 6 0 1411.11 1283.74 216.76 o 14 6 0 33561.46 34265.64 784.62 o 16 6 0 590.90 279.21 377.95 o 18 6 0 1877.74 1202.99 518.53 o 20 6 0 2940.14 2723.80 549.84 o 22 6 0 404.67 -509.72 535.17 o 24 6 0 1696.49 1329.41 829.64 o 26 6 0 297.99 233.05 777.79 o 28 6 0 59.20 -477.05 995.57 o 30 6 0 23.56 622.23 808.90 o 1 7 0 161821.70 175682.16 2253.19 o 3 7 0 91348.29 102513.38 1719.10 o 5 7 0 18163.60 17621.43 384.93 o 7 7 0 8260.54 8291.06 258.63 o 9 7 0 234727.84 231345.56 3501.60 o 11 7 0 18040.17 17072.69 473.87 o 13 7 0 207.24 -102.30 322.92 o 15 7 0 7209.97 7190.42 628.60 o 17 7 0 297.44 204.02 401.52 o 19 7 0 742.76 -53.53 767.42 o 21 7 0 757.00 402.62 497.79 o 23 7 0 1468.80 1069.11 674.09 o 25 7 0 723.64 1126.58 578.06 o 27 7 0 612.76 311.12 891.87 o 31 7 0 40.26 -684.46 850.39 o 0 8 0 196101.45 196535.47 3855.65 o 2 8 0 6116.97 5741.58 209.51 o 4 8 0 126467.20 126004.92 2396.61 o 6 8 0 14422.67 14377.05 318.47 o 8 8 0 7808.13 8007.75 273.66 o 10 8 0 470.29 516.32 137.11 o 12 8 0 51004.42 50464.83 1269.34 o 14 8 0 2055.66 2296.51 456.30 o 16 8 0 785.63 875.70 432.47 o 18 8 0 1890.58 626.57 491.15 o 20 8 0 510.82 -84.54 487.42 o 22 8 0 762.00 -241.15 491.15 o 24 8 0 3704.26 3266.28 850.39 o 26 8 0 296.91 1866.70 1037.06 o 32 8 0 48.57 -435.56 954.09 o 1 9 0 15923.91 17401.68 343.53 o 3 9 0 34147.83 32978.36 560.82 o 5 9 0 20568.98 22366.94 471.63 o 7 9 0 9981.86 10834.92 320.68 o 9 9 0 19838.59 20960.03 451.89 o 11 9 0 28969.93 27232.20 548.67 o 13 9 0 9993.03 9125.81 608.51 o 15 9 0 1192.11 1255.95 409.87 o 17 9 0 3139.14 2302.92 508.16 o 19 9 0 9381.17 9687.42 1368.91 o 21 9 0 689.10 865.28 519.26 o 23 9 0 10012.62 11544.53 1070.63 o 25 9 0 4273.59 5420.18 767.36 o 31 9 0 199.71 145.19 995.57 o 0 10 0 44911.15 44208.70 1659.96 o 2 10 0 2745.76 2734.86 188.61 o 4 10 0 14939.70 14166.74 374.57 o 6 10 0 1808.76 2156.97 204.05 o 8 10 0 54.77 210.34 159.93 o 10 10 0 10015.89 9180.17 355.76 o 12 10 0 1800.02 2762.89 252.26 o 14 10 0 34440.50 34468.93 1165.34 o 16 10 0 1055.69 1302.32 417.79 o 18 10 0 1775.27 2135.51 871.13 o 20 10 0 299.76 241.59 519.26 o 22 10 0 1662.77 866.64 542.05 o 24 10 0 607.61 1081.73 667.19 o 26 10 0 2077.10 2281.52 974.83 o 1 11 0 10538.79 10260.75 351.19 o 3 11 0 4419.79 3906.78 257.59 o 5 11 0 8375.72 7591.76 333.78 o 7 11 0 131.13 343.20 156.64 o 9 11 0 6753.79 6765.22 357.28 o 11 11 0 468.36 2737.83 580.75 o 13 11 0 1751.70 2388.57 270.83 o 15 11 0 769.89 692.03 477.05 o 17 11 0 15145.51 14186.93 1223.73 o 19 11 0 181.17 -300.75 542.65 o 21 11 0 587.99 1646.36 622.15 o 23 11 0 155.04 -170.13 615.46 o 25 11 0 312.89 850.39 891.87 o 0 12 0 49949.23 48711.48 1425.29 o 2 12 0 296.16 52.65 180.47 o 4 12 0 3718.96 3099.69 236.88 o 6 12 0 1193.32 760.51 217.25 o 8 12 0 27785.90 27818.94 771.68 o 10 12 0 521.66 29.49 285.61 o 12 12 0 36501.95 32650.71 835.57 o 14 12 0 232.91 1880.38 489.84 o 16 12 0 4517.07 2969.95 519.26 o 18 12 0 231.46 245.70 518.53 o 20 12 0 959.78 1239.04 615.46 o 22 12 0 4.06 -195.78 600.78 o 24 12 0 1.29 103.71 933.35 o 1 13 0 64.31 -30.45 226.38 o 3 13 0 27622.74 26158.45 945.88 o 5 13 0 42110.64 41511.64 1010.34 o 7 13 0 1549.22 1362.35 273.92 o 9 13 0 196.21 319.19 246.64 o 11 13 0 2.14 775.31 296.35 o 13 13 0 593.44 1030.37 497.79 o 15 13 0 10798.06 11660.05 933.35 o 17 13 0 48.57 963.79 850.39 o 19 13 0 3622.59 4783.35 788.16 o 21 13 0 33.24 721.28 652.52 o 23 13 0 500.19 2613.38 1078.54 o 0 14 0 4094.84 5434.17 850.39 o 2 14 0 52205.31 48371.96 1436.39 o 4 14 0 5606.47 7282.38 672.73 o 6 14 0 54933.68 52610.15 1245.56 o 8 14 0 9.93 497.47 280.58 o 10 14 0 6407.66 7779.21 688.84 o 12 14 0 689.04 664.95 611.86 o 14 14 0 224.43 74.92 539.27 o 16 14 0 285.10 809.49 516.79 o 18 14 0 10162.96 11183.11 1151.13 o 20 14 0 157.73 -187.20 575.84 o 22 14 0 986.77 2053.37 1078.54 o 1 15 0 6087.52 5323.82 466.00 o 3 15 0 5272.83 5378.65 537.32 o 5 15 0 4875.11 5075.89 612.90 o 7 15 0 799.85 367.96 705.20 o 9 15 0 362.31 392.38 456.30 o 11 15 0 7574.72 7740.19 974.83 o 13 15 0 1985.18 1806.34 491.15 o 15 15 0 1257.08 2250.26 850.39 o 17 15 0 4242.49 5276.79 690.99 o 19 15 0 1149.63 1955.12 695.60 o 21 15 0 1429.74 2157.08 1078.54 o 0 16 0 906.63 850.39 580.75 o 2 16 0 101.25 -96.49 349.22 o 4 16 0 25575.22 25475.33 1010.69 o 6 16 0 2331.36 3304.98 512.69 o 8 16 0 2060.83 2591.12 498.65 o 10 16 0 5247.68 5177.20 860.76 o 12 16 0 124.38 -72.17 746.68 o 14 16 0 411.91 1186.39 622.23 o 16 16 0 1958.20 1623.88 596.50 o 18 16 0 3.64 -587.33 600.78 o 20 16 0 2201.27 2758.57 1078.54 o 1 17 0 3813.48 2948.39 642.97 o 3 17 0 3723.50 3282.00 788.24 o 5 17 0 2649.94 3230.32 525.54 o 7 17 0 148.30 243.71 498.00 o 9 17 0 7107.87 8682.38 820.78 o 11 17 0 2818.18 3330.25 1161.50 o 13 17 0 274.50 1464.17 593.84 o 15 17 0 4856.75 4474.71 1047.43 o 17 17 0 566.61 912.61 954.09 o 19 17 0 79.51 -642.97 974.83 o 0 18 0 8049.70 8296.45 1120.02 o 2 18 0 5059.47 5120.08 632.60 o 4 18 0 722.27 448.18 400.86 o 6 18 0 7107.14 8256.65 840.02 o 8 18 0 441.67 410.34 850.39 o 10 18 0 906.82 -109.36 564.51 o 12 18 0 157.88 81.58 546.33 o 14 18 0 1111.35 2688.55 626.05 o 16 18 0 198.73 -871.13 871.13 o 18 18 0 7.28 -954.09 954.09 o 1 19 0 8165.65 9050.55 835.59 o 3 19 0 1124.41 1010.00 504.55 o 5 19 0 127.94 -501.53 527.37 o 7 19 0 288.17 20.17 533.96 o 9 19 0 3526.12 3306.67 644.81 o 11 19 0 2069.32 2802.00 600.78 o 13 19 0 6.74 1248.85 658.03 o 15 19 0 862.50 497.79 891.87 o 0 20 0 1167.91 103.71 705.20 o 2 20 0 129.86 56.20 451.82 o 4 20 0 6405.46 6867.95 646.84 o 6 20 0 8.91 406.87 527.97 o 8 20 0 4266.19 4081.41 661.41 o 10 20 0 980.81 1524.47 630.65 o 12 20 0 3393.20 3774.89 1037.06 o 14 20 0 975.12 560.01 933.35 o 1 21 0 500.58 -179.96 498.00 o 3 21 0 43.84 -231.56 601.49 o 5 21 0 63.33 -220.82 431.07 o 7 21 0 305.86 -3.04 725.94 o 9 21 0 1231.93 145.19 891.87 o 0 22 0 219.12 -20.74 767.42 o 2 22 0 632.14 1440.95 540.27 o 4 22 0 15.04 186.67 725.94 o 6 22 0 990.24 601.49 746.68 o -29 1 1 2210.40 2254.23 725.94 o -27 1 1 901.85 1472.30 419.84 o -25 1 1 565.55 819.57 279.83 o -23 1 1 7067.22 7789.88 443.85 o -21 1 1 31889.32 33020.86 771.34 o -19 1 1 11885.93 12079.09 385.08 o -17 1 1 723.17 820.78 160.02 o -15 1 1 3125.75 2511.73 233.67 o -13 1 1 4.49 63.61 163.97 o -11 1 1 5680.17 4772.10 359.25 o -9 1 1 43214.22 46854.61 855.52 o -7 1 1 14149.11 14630.49 313.62 o -5 1 1 90096.47 102423.23 1411.11 o -3 1 1 1185.98 1659.58 97.44 o -1 1 1 1718.87 642.97 82.96 o 1 1 1 1754.96 4000.93 179.64 o 3 1 1 58190.91 67775.49 941.02 o 5 1 1 128696.85 138205.52 2088.60 o 7 1 1 140820.25 149564.58 3175.50 o 9 1 1 75009.50 74040.89 1194.20 o 11 1 1 35238.25 32521.22 593.71 o 13 1 1 40.68 -141.68 141.68 o 15 1 1 29847.33 30285.10 610.78 o 17 1 1 132.31 137.66 203.56 o 19 1 1 938.80 1470.80 255.39 o 21 1 1 7084.89 7481.48 443.31 o 23 1 1 5036.73 4801.88 529.98 o 25 1 1 237.62 249.73 362.24 o 27 1 1 445.54 464.91 441.34 o -28 2 1 254.80 486.16 422.59 o -26 2 1 2.51 -123.90 449.63 o -24 2 1 482.45 201.60 321.29 o -22 2 1 4986.98 4834.15 523.90 o -20 2 1 13548.92 13182.89 443.88 o -18 2 1 713.61 786.15 162.76 o -16 2 1 7675.15 6931.65 234.72 o -14 2 1 7266.38 5987.60 243.22 o -12 2 1 4.83 38.94 152.76 o -10 2 1 124028.78 119720.68 2066.32 o -8 2 1 9154.98 9181.32 283.43 o -6 2 1 65478.84 76430.66 1177.97 o -4 2 1 4824.69 4371.46 116.60 o -2 2 1 104574.19 127402.66 1607.05 o 0 2 1 2992.24 3647.41 88.69 o 2 2 1 298422.50 355751.34 4812.16 o 4 2 1 15244.97 15861.61 260.94 o 6 2 1 27967.13 30037.55 658.58 o 8 2 1 70973.42 69454.53 1172.62 o 10 2 1 124162.30 121446.42 1880.46 o 12 2 1 8340.17 7687.72 271.75 o 14 2 1 3227.74 3363.40 230.25 o 16 2 1 2318.31 1794.62 271.20 o 18 2 1 1342.75 925.80 272.14 o 20 2 1 6623.82 6778.64 424.44 o 22 2 1 213.46 -45.88 273.52 o 24 2 1 126.93 278.65 446.06 o 26 2 1 1527.48 1114.59 459.62 o 28 2 1 859.48 414.82 663.72 o -29 3 1 21.60 6.73 527.94 o -27 3 1 906.98 684.21 605.34 o -25 3 1 1460.10 -41.78 736.31 o -23 3 1 4689.17 5273.24 449.42 o -21 3 1 195.44 -31.16 236.50 o -19 3 1 357.42 82.86 230.52 o -17 3 1 9740.51 8297.62 299.24 o -15 3 1 11074.58 11654.49 298.66 o -13 3 1 69337.79 68622.02 1000.98 o -11 3 1 105722.40 106299.63 1490.24 o -9 3 1 8000.77 8925.08 214.74 o -7 3 1 14573.49 15285.50 468.82 o -5 3 1 223089.89 242872.20 3406.68 o -3 3 1 1366.18 1891.76 99.48 o -1 3 1 68975.94 79092.20 1096.52 o 1 3 1 9576.26 10595.20 184.07 o 3 3 1 2393.91 2543.09 98.60 o 5 3 1 24008.00 23896.91 374.78 o 7 3 1 93969.32 101042.18 2084.21 o 9 3 1 2760.02 2917.34 179.90 o 11 3 1 251.67 -105.52 122.84 o 13 3 1 16145.44 16077.92 397.95 o 15 3 1 823.60 564.52 192.50 o 17 3 1 78.78 70.13 236.94 o 19 3 1 1489.19 1707.60 451.37 o 21 3 1 6178.77 7087.30 495.04 o 23 3 1 161.38 2.30 280.70 o 25 3 1 555.76 643.84 445.41 o 27 3 1 437.67 1169.36 487.24 o -30 4 1 387.16 186.67 725.94 o -28 4 1 277.55 -113.69 829.65 o -26 4 1 3775.02 4786.45 710.29 o -24 4 1 1739.39 1029.77 601.49 o -22 4 1 103.13 -100.88 258.85 o -20 4 1 10651.02 10875.22 434.09 o -18 4 1 3847.81 3584.71 251.83 o -16 4 1 5954.15 6737.62 272.67 o -14 4 1 35360.14 34177.25 519.66 o -12 4 1 9910.66 9328.59 249.93 o -10 4 1 9130.67 9346.10 268.44 o -8 4 1 107054.24 111511.98 1717.85 o -6 4 1 1222.35 1447.97 156.72 o -4 4 1 487738.13 559399.44 7564.12 o -2 4 1 657.39 705.88 63.23 o 0 4 1 82852.57 95407.48 1325.04 o 2 4 1 4769.72 4852.83 132.75 o 4 4 1 171053.81 190080.52 2599.17 o 6 4 1 11479.38 11079.17 220.26 o 8 4 1 4098.22 3726.03 154.78 o 10 4 1 437.16 736.98 129.83 o 12 4 1 10815.69 10586.34 318.09 o 14 4 1 18786.33 18337.18 454.55 o 16 4 1 13572.11 12690.41 698.34 o 18 4 1 6200.12 6301.70 438.00 o 20 4 1 14651.18 14791.07 967.34 o 22 4 1 1785.30 1715.28 368.12 o 24 4 1 414.85 583.65 420.87 o 26 4 1 1013.83 1370.47 456.98 o 28 4 1 1203.10 2343.75 808.90 o -31 5 1 0.83 -124.45 767.42 o -29 5 1 581.94 103.71 871.13 o -27 5 1 1807.54 1967.81 640.82 o -25 5 1 401.81 1076.36 552.12 o -23 5 1 2331.65 2323.24 902.24 o -21 5 1 11241.07 10993.60 377.39 o -19 5 1 2122.99 2073.19 167.97 o -17 5 1 1606.56 1808.40 301.44 o -15 5 1 25605.10 26448.20 648.00 o -13 5 1 12849.55 12571.36 361.67 o -11 5 1 156264.09 158101.86 2435.77 o -9 5 1 1114.71 976.39 136.30 o -7 5 1 490.09 489.29 81.94 o -5 5 1 5138.32 5003.42 151.56 o -3 5 1 8442.99 8214.18 288.23 o -1 5 1 198346.38 223590.09 3059.50 o 1 5 1 70397.79 76805.58 1084.98 o 3 5 1 31873.21 32790.70 497.57 o 5 5 1 14787.50 14347.55 269.21 o 7 5 1 793.82 589.90 83.28 o 9 5 1 39870.25 39749.70 615.31 o 11 5 1 20546.81 20321.10 435.62 o 13 5 1 22882.48 24756.21 514.51 o 15 5 1 21393.07 20706.51 633.92 o 17 5 1 3919.75 4717.17 376.86 o 19 5 1 11512.40 10983.33 550.20 o 21 5 1 1249.14 1504.98 298.72 o 23 5 1 1449.07 424.75 746.68 o 25 5 1 11.12 -438.63 438.63 o 27 5 1 1370.32 1455.22 725.94 o 29 5 1 606.96 435.56 829.65 o -32 6 1 20.02 -269.63 829.65 o -28 6 1 146.27 -746.68 974.83 o -26 6 1 494.17 360.90 549.84 o -24 6 1 327.73 -160.08 580.75 o -22 6 1 6288.08 5615.50 1016.32 o -20 6 1 122.72 -154.24 497.79 o -18 6 1 1992.53 1527.11 430.98 o -16 6 1 160.48 450.70 262.90 o -14 6 1 34818.94 35077.69 763.58 o -12 6 1 10263.14 10081.73 376.19 o -10 6 1 4351.73 5089.80 245.59 o -8 6 1 14937.25 13781.45 281.18 o -6 6 1 20481.97 22819.95 390.34 o -4 6 1 1062.05 956.17 112.62 o -2 6 1 16938.46 17284.49 344.71 o 0 6 1 35535.25 36983.55 565.57 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