# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' t710133m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 646.14 _exptl_crystal_F_000 1724.00 _reflns_d_resolution_high 0.8406 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 17.1427 _cell_length_b 14.4470 _cell_length_c 13.2211 _cell_angle_alpha 90.000 _cell_angle_beta 100.613 _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 65474.03 69784.73 887.72 o 4 0 0 294.96 285.87 46.43 o 6 0 0 66559.86 65840.13 911.74 o 8 0 0 37642.41 36860.72 593.53 o 10 0 0 27195.41 25858.42 487.18 o 12 0 0 22265.76 21096.37 455.46 o 14 0 0 20017.20 19705.48 647.75 o 16 0 0 5557.96 6054.03 402.68 o 18 0 0 5736.36 5594.64 602.30 o 20 0 0 3631.04 3761.86 573.68 o 1 1 0 91914.77 104572.17 926.57 o 3 1 0 11839.07 12317.28 148.70 o 5 1 0 58991.80 60811.68 645.13 o 7 1 0 18945.66 17834.91 240.61 o 9 1 0 21523.76 21546.47 294.52 o 11 1 0 8998.28 8366.13 184.25 o 13 1 0 16713.92 16375.33 397.59 o 15 1 0 6989.09 7224.07 292.12 o 17 1 0 2581.07 2580.02 256.21 o 19 1 0 2630.17 3357.33 590.26 o 0 2 0 258.65 354.00 48.43 o 2 2 0 5876.88 6160.47 95.10 o 4 2 0 36854.72 38582.35 442.42 o 6 2 0 1792.26 1929.04 87.12 o 8 2 0 2560.54 2764.05 133.66 o 10 2 0 600.25 677.23 72.65 o 12 2 0 1527.10 1836.87 259.72 o 14 2 0 1118.63 1236.95 160.33 o 16 2 0 381.12 584.01 151.34 o 18 2 0 184.39 308.74 165.13 o 1 3 0 197.44 223.16 28.74 o 3 3 0 39062.77 40632.65 414.56 o 5 3 0 71849.38 79636.91 767.92 o 7 3 0 14696.97 14614.90 253.54 o 9 3 0 35329.73 35412.78 430.46 o 11 3 0 3061.39 3209.04 151.76 o 13 3 0 2356.12 2413.23 153.66 o 15 3 0 1734.69 1683.12 245.54 o 17 3 0 975.04 990.85 192.92 o 19 3 0 1564.91 1864.04 266.66 o 0 4 0 53431.18 61329.27 1069.92 o 2 4 0 1828.01 1578.83 76.11 o 4 4 0 91074.18 97513.19 921.12 o 6 4 0 57950.65 60248.44 622.93 o 8 4 0 25754.86 26269.26 354.94 o 10 4 0 17855.85 16853.71 274.48 o 12 4 0 12447.32 11666.35 286.60 o 14 4 0 10751.58 10541.21 460.52 o 16 4 0 4344.82 4705.46 326.84 o 18 4 0 6110.71 6239.97 399.26 o 1 5 0 36871.71 39680.08 432.27 o 3 5 0 12427.23 12029.86 186.81 o 5 5 0 26660.88 25729.71 324.17 o 7 5 0 12607.13 12132.95 213.28 o 9 5 0 29236.96 28918.31 426.10 o 11 5 0 14353.25 13512.52 295.39 o 13 5 0 10758.96 10139.62 271.14 o 15 5 0 6551.01 7006.52 426.92 o 17 5 0 3956.45 4862.48 351.49 o 19 5 0 5266.09 5587.59 404.37 o 0 6 0 4135.39 3906.02 149.37 o 2 6 0 6448.06 6493.17 136.94 o 4 6 0 762.20 1163.95 73.58 o 6 6 0 4634.71 4583.93 131.28 o 8 6 0 22900.02 24034.71 345.30 o 10 6 0 5159.31 5375.93 184.38 o 12 6 0 3859.47 3962.56 182.50 o 14 6 0 1600.80 1733.44 164.28 o 16 6 0 498.20 600.34 166.63 o 18 6 0 1050.46 1115.75 220.49 o 1 7 0 5198.72 5218.07 129.16 o 3 7 0 357.83 421.22 67.69 o 5 7 0 1995.02 1918.51 95.95 o 7 7 0 41.96 59.41 59.25 o 9 7 0 664.81 685.48 84.64 o 11 7 0 197.99 393.97 93.24 o 13 7 0 1171.28 1197.60 147.94 o 15 7 0 2061.03 2334.65 223.03 o 17 7 0 793.46 565.76 185.97 o 0 8 0 13565.09 13250.25 328.85 o 2 8 0 8915.56 8041.38 172.18 o 4 8 0 19485.48 21224.85 313.38 o 6 8 0 14984.26 15145.54 265.53 o 8 8 0 11736.37 11848.14 255.27 o 10 8 0 4879.55 4604.08 214.86 o 12 8 0 9544.79 9838.50 314.10 o 14 8 0 11376.46 10374.68 432.19 o 16 8 0 6864.97 6812.60 373.95 o 1 9 0 36479.43 37540.82 462.39 o 3 9 0 25185.65 24598.54 351.69 o 5 9 0 29871.36 29088.67 550.91 o 7 9 0 15721.65 16159.50 292.09 o 9 9 0 10241.87 9369.82 281.68 o 11 9 0 11637.90 11026.21 355.21 o 13 9 0 13600.95 13692.63 389.20 o 15 9 0 5483.95 5818.80 342.64 o 17 9 0 3196.43 4187.05 471.46 o 0 10 0 22053.41 22137.11 489.33 o 2 10 0 12839.82 12829.16 326.83 o 4 10 0 16310.38 15966.93 326.05 o 6 10 0 12984.62 13338.81 307.42 o 8 10 0 6612.09 6741.02 263.58 o 10 10 0 2567.47 3244.01 345.91 o 12 10 0 2374.25 2866.23 294.18 o 14 10 0 4660.64 4693.83 325.66 o 16 10 0 2646.79 2965.79 413.28 o 1 11 0 1889.68 2123.70 168.36 o 3 11 0 244.60 254.33 107.73 o 5 11 0 2.06 15.23 75.41 o 7 11 0 142.67 221.23 96.26 o 9 11 0 76.29 45.43 121.52 o 11 11 0 222.39 177.92 154.58 o 13 11 0 599.51 759.03 187.40 o 15 11 0 895.67 969.62 222.57 o 0 12 0 2123.36 2027.41 251.27 o 2 12 0 4222.83 4282.06 231.98 o 4 12 0 8170.16 8287.78 301.75 o 6 12 0 5442.63 5865.08 270.14 o 8 12 0 4625.60 4467.06 325.83 o 10 12 0 1390.50 1789.99 285.36 o 12 12 0 1247.35 1581.90 303.91 o 14 12 0 1082.53 1343.45 310.49 o 1 13 0 10312.90 9936.57 334.55 o 3 13 0 15116.78 14788.27 411.11 o 5 13 0 18229.83 18212.80 462.54 o 7 13 0 10297.58 10213.02 413.44 o 9 13 0 5069.50 4805.71 1044.48 o 11 13 0 4568.37 3875.16 372.97 o 13 13 0 6194.90 6995.36 490.03 o 0 14 0 9621.02 9514.62 481.67 o 2 14 0 6348.08 6406.59 289.54 o 4 14 0 15153.71 14686.21 429.33 o 6 14 0 10372.17 10151.12 422.90 o 8 14 0 9810.11 9479.41 2422.13 o 10 14 0 8840.45 9536.82 688.14 o 1 15 0 374.71 590.68 151.18 o 3 15 0 1878.38 2132.85 289.20 o 5 15 0 7847.03 8201.91 402.12 o 7 15 0 805.10 950.75 210.20 o 9 15 0 823.62 849.35 260.60 o 0 16 0 2821.14 2967.76 340.30 o 2 16 0 1393.59 1762.00 248.73 o 4 16 0 105.14 248.99 179.88 o 6 16 0 12.46 115.98 157.60 o 1 17 0 9577.59 9139.72 447.13 o -19 1 1 1248.46 1411.92 219.57 o -17 1 1 1965.66 2162.70 284.27 o -15 1 1 1017.44 1103.22 160.16 o -13 1 1 9187.36 8825.97 296.39 o -11 1 1 5150.16 4897.47 165.67 o -9 1 1 17473.12 16976.68 285.47 o -7 1 1 734.35 634.06 65.14 o -5 1 1 52576.24 55555.50 607.49 o -3 1 1 18770.54 20285.74 245.91 o -1 1 1 32331.50 34100.66 320.14 o 1 1 1 112459.23 125344.54 1197.24 o 3 1 1 29922.78 30915.08 316.99 o 5 1 1 31089.47 31804.06 348.83 o 7 1 1 17823.42 17213.28 241.32 o 9 1 1 22649.16 22356.95 310.20 o 11 1 1 15451.93 15631.33 268.88 o 13 1 1 4960.53 5013.67 197.43 o 15 1 1 2966.44 3186.71 228.70 o 17 1 1 3251.93 3789.38 471.25 o 19 1 1 2380.44 2659.48 329.39 o -20 2 1 2682.31 3151.61 333.95 o -18 2 1 5238.87 5314.14 369.34 o -16 2 1 6255.62 6843.97 307.82 o -14 2 1 6263.86 6127.37 402.15 o -12 2 1 14412.48 13739.59 291.14 o -10 2 1 22277.27 20988.85 385.38 o -8 2 1 18940.80 17588.43 287.39 o -6 2 1 260.43 396.81 54.23 o -4 2 1 417501.19 447280.75 4253.40 o -2 2 1 54112.75 60732.77 564.68 o 0 2 1 5419.99 6011.40 100.18 o 2 2 1 70673.62 76694.17 767.29 o 4 2 1 37175.77 37938.46 396.63 o 6 2 1 49478.21 48707.00 509.84 o 8 2 1 26012.98 25328.36 331.11 o 10 2 1 46833.43 47452.70 551.04 o 12 2 1 15171.50 14915.79 272.94 o 14 2 1 10465.16 10118.75 323.52 o 16 2 1 7388.02 7809.52 363.17 o 18 2 1 4954.25 5435.25 426.82 o -19 3 1 3275.86 3600.94 340.60 o -17 3 1 5629.05 5251.74 331.76 o -15 3 1 6883.89 6524.52 289.09 o -13 3 1 15848.15 15730.47 329.69 o -11 3 1 13307.12 12576.90 271.63 o -9 3 1 32328.24 31259.35 535.20 o -7 3 1 33977.29 34045.10 498.75 o -5 3 1 82173.18 86199.80 914.07 o -3 3 1 68027.69 73592.29 695.80 o -1 3 1 10269.50 11126.99 146.72 o 1 3 1 61573.74 66988.06 627.93 o 3 3 1 20538.62 21450.91 252.59 o 5 3 1 46807.28 49737.01 644.73 o 7 3 1 8420.94 7753.69 157.40 o 9 3 1 24150.39 23190.51 325.24 o 11 3 1 20776.40 20148.30 317.70 o 13 3 1 6053.64 5999.65 212.57 o 15 3 1 5924.56 5893.95 327.98 o 17 3 1 7770.75 7614.78 523.26 o 19 3 1 2693.43 2657.49 906.62 o -18 4 1 604.25 726.12 197.20 o -16 4 1 798.22 837.61 178.55 o -14 4 1 1877.20 1984.12 184.24 o -12 4 1 13712.07 13169.66 294.97 o -10 4 1 23334.11 23424.50 386.10 o -8 4 1 193.48 284.63 63.49 o -6 4 1 1419.31 1669.26 93.01 o -4 4 1 13096.45 14286.63 204.91 o -2 4 1 31578.83 33751.12 363.40 o 0 4 1 328.77 455.10 53.34 o 2 4 1 2016.11 2055.97 69.77 o 4 4 1 15118.71 16207.58 222.25 o 6 4 1 916.98 1319.37 79.26 o 8 4 1 5194.89 4889.96 138.46 o 10 4 1 3330.54 3629.16 157.00 o 12 4 1 715.02 752.36 124.79 o 14 4 1 611.13 676.27 129.69 o 16 4 1 508.40 579.61 179.53 o 18 4 1 521.84 407.27 202.52 o -19 5 1 688.31 1057.65 222.01 o -17 5 1 1094.05 1007.61 201.02 o -15 5 1 1257.46 1527.57 207.74 o -13 5 1 3778.57 3844.81 185.53 o -11 5 1 201.87 266.48 86.44 o -9 5 1 4636.13 4426.13 162.86 o -7 5 1 14331.45 14580.50 236.06 o -5 5 1 723.77 631.08 58.96 o -3 5 1 15769.87 16305.96 228.04 o -1 5 1 225.29 267.27 38.44 o 1 5 1 3143.99 2920.50 84.65 o 3 5 1 11422.58 11803.22 183.30 o 5 5 1 35691.50 41799.52 468.63 o 7 5 1 5358.82 5474.72 215.36 o 9 5 1 1173.77 1134.48 88.94 o 11 5 1 2696.87 2831.52 132.53 o 13 5 1 1716.70 1562.16 159.24 o 15 5 1 1764.21 2131.84 239.94 o 17 5 1 1995.93 1958.74 274.32 o -18 6 1 4879.52 4916.32 434.06 o -16 6 1 8326.64 8122.38 725.98 o -14 6 1 10613.61 10846.55 330.63 o -12 6 1 9122.37 8883.93 254.91 o -10 6 1 18329.87 17449.27 337.44 o -8 6 1 67033.25 69087.25 742.96 o -6 6 1 9687.03 8833.43 181.41 o -4 6 1 21079.38 21148.92 287.80 o -2 6 1 28346.88 28624.85 345.30 o 0 6 1 43279.03 47016.77 535.98 o 2 6 1 38574.67 40826.79 450.01 o 4 6 1 36247.49 38055.05 438.58 o 6 6 1 14103.83 14131.57 236.11 o 8 6 1 11313.85 10596.28 270.84 o 10 6 1 15525.49 14869.61 274.04 o 12 6 1 9552.12 9159.69 295.34 o 14 6 1 9327.20 8943.80 305.66 o 16 6 1 6786.34 6600.34 758.41 o 18 6 1 4287.54 4018.02 617.29 o -17 7 1 5794.03 5130.72 364.86 o -15 7 1 10551.98 10134.75 420.73 o -13 7 1 10962.66 10326.42 320.91 o -11 7 1 10621.65 9383.20 256.95 o -9 7 1 37357.68 37556.62 487.49 o -7 7 1 25956.83 26358.81 368.74 o -5 7 1 30036.12 30702.07 393.72 o -3 7 1 46451.27 49762.82 550.29 o -1 7 1 63473.42 69728.23 713.70 o 1 7 1 22749.53 21592.35 335.42 o 3 7 1 5200.33 4326.71 120.93 o 5 7 1 45354.27 46784.16 536.17 o 7 7 1 9608.54 9611.75 204.15 o 9 7 1 17198.13 16189.17 448.65 o 11 7 1 12514.85 11624.65 332.41 o 13 7 1 6443.71 6934.85 276.28 o 15 7 1 7600.14 7810.21 306.57 o 17 7 1 7517.02 7899.87 414.60 o -16 8 1 1340.94 1520.20 228.06 o -14 8 1 3154.51 3574.78 228.12 o -12 8 1 3112.64 3416.86 210.55 o -10 8 1 5586.83 5364.36 200.62 o -8 8 1 6660.38 6443.80 184.11 o -6 8 1 6217.01 6087.85 168.30 o -4 8 1 8715.11 8988.89 191.48 o -2 8 1 11698.18 12405.34 219.24 o 0 8 1 7636.10 7406.82 160.61 o 2 8 1 4868.08 4620.76 129.60 o 4 8 1 29345.77 32131.42 428.92 o 6 8 1 4902.08 5199.02 163.71 o 8 8 1 4069.20 4216.88 154.18 o 10 8 1 13720.48 13127.71 300.21 o 12 8 1 2862.84 3203.60 211.05 o 14 8 1 721.02 1149.77 158.20 o 16 8 1 2873.86 3684.48 311.64 o -17 9 1 5.22 100.67 155.94 o -15 9 1 131.60 262.61 124.69 o -13 9 1 264.38 137.68 103.61 o -11 9 1 182.29 187.40 94.78 o -9 9 1 712.11 956.59 101.30 o -7 9 1 355.18 462.41 78.41 o -5 9 1 1857.35 2088.78 145.20 o -3 9 1 23.63 -10.54 50.19 o -1 9 1 310.78 318.51 58.37 o 1 9 1 1261.30 1389.86 85.89 o 3 9 1 925.68 1097.83 83.26 o 5 9 1 56.84 118.16 56.53 o 7 9 1 0.71 111.94 60.85 o 9 9 1 122.38 200.04 104.76 o 11 9 1 80.09 237.73 160.42 o 13 9 1 443.36 679.03 180.58 o 15 9 1 0.61 28.96 238.08 o -16 10 1 1975.60 1759.54 339.82 o -14 10 1 2262.39 2438.77 251.83 o -12 10 1 4172.97 4299.82 245.00 o -10 10 1 5944.07 6259.69 256.92 o -8 10 1 10683.94 10676.17 250.01 o -6 10 1 11248.39 11307.79 247.71 o -4 10 1 10718.11 10502.78 226.76 o -2 10 1 3020.97 2978.32 152.03 o 0 10 1 9596.17 9387.22 264.29 o 2 10 1 11283.78 10737.06 322.25 o 4 10 1 13401.33 12687.93 289.96 o 6 10 1 4892.64 5166.76 202.23 o 8 10 1 6409.78 5990.98 257.84 o 10 10 1 5715.81 5494.14 416.87 o 12 10 1 7965.24 8059.35 377.20 o 14 10 1 3956.76 4352.72 377.52 o 16 10 1 869.67 1541.40 242.51 o -15 11 1 8283.56 8201.97 740.38 o -13 11 1 4290.42 4889.75 400.54 o -11 11 1 4729.38 5748.90 788.75 o -9 11 1 14642.05 14310.63 586.67 o -7 11 1 15832.21 15899.53 406.52 o -5 11 1 21047.51 20410.89 771.45 o -3 11 1 15466.75 14408.36 650.96 o -1 11 1 15261.35 14987.56 318.90 o 1 11 1 26369.72 26688.66 451.55 o 3 11 1 23188.35 22550.56 414.03 o 5 11 1 22648.42 22713.64 422.48 o 7 11 1 13700.10 13188.67 369.14 o 9 11 1 15478.55 15409.96 607.55 o 11 11 1 5960.63 5967.32 387.09 o 13 11 1 6889.75 7036.28 410.14 o 15 11 1 6295.78 6322.00 385.72 o -14 12 1 4268.54 4602.62 734.48 o -12 12 1 3606.28 3732.34 370.84 o -10 12 1 5887.02 6665.73 437.48 o -8 12 1 10963.27 11094.73 415.90 o -6 12 1 9814.74 10445.07 341.43 o -4 12 1 12475.16 12924.98 372.48 o -2 12 1 5431.77 5485.28 259.23 o 0 12 1 18824.39 19210.43 532.55 o 2 12 1 14081.83 13279.11 880.58 o 4 12 1 19432.22 19363.81 457.26 o 6 12 1 19276.51 18402.67 531.68 o 8 12 1 2848.42 3016.26 215.16 o 10 12 1 4133.88 4117.47 320.96 o 12 12 1 4190.10 4432.14 409.15 o 14 12 1 4036.90 4420.96 362.57 o -13 13 1 54.59 191.65 303.87 o -11 13 1 255.56 545.90 213.09 o -9 13 1 1748.37 1901.03 294.53 o -7 13 1 1387.68 1104.90 202.51 o -5 13 1 786.24 1035.39 154.10 o -3 13 1 850.35 1057.27 154.88 o -1 13 1 177.13 270.35 111.74 o 1 13 1 3672.76 4311.28 242.28 o 3 13 1 389.82 549.70 141.66 o 5 13 1 13.04 119.10 127.61 o 7 13 1 1172.26 1431.45 203.43 o 9 13 1 2189.49 2719.75 476.48 o 11 13 1 1315.99 1609.10 430.37 o -10 14 1 947.16 947.93 254.68 o -8 14 1 1148.04 1047.94 245.45 o -6 14 1 1322.12 1503.84 213.07 o -4 14 1 2024.48 1956.94 193.80 o -2 14 1 4023.04 4437.35 277.26 o 0 14 1 5501.64 5762.08 407.02 o 2 14 1 396.96 394.89 165.54 o 4 14 1 5548.28 6085.51 428.55 o 6 14 1 4247.10 4062.64 298.36 o 8 14 1 1332.43 1582.86 225.92 o 10 14 1 846.19 889.23 254.52 o -9 15 1 6963.32 7023.48 1292.26 o -7 15 1 6290.34 6816.90 462.51 o -5 15 1 6083.05 6326.51 356.25 o -3 15 1 12152.00 11467.02 388.01 o -1 15 1 10956.63 11032.19 381.51 o 1 15 1 8779.08 8428.56 340.22 o 3 15 1 6968.47 7425.84 409.02 o 5 15 1 8621.79 9384.03 435.22 o 7 15 1 4348.49 4389.43 322.30 o 9 15 1 9021.05 8103.75 740.83 o -6 16 1 5671.13 5652.49 515.00 o -4 16 1 7989.62 7773.84 407.97 o -2 16 1 8571.05 8847.01 360.17 o 0 16 1 8837.81 9273.70 414.48 o 2 16 1 4897.59 5400.75 380.80 o 4 16 1 9893.57 10354.44 468.25 o 6 16 1 9965.92 9807.67 463.11 o -1 17 1 1281.50 1301.07 334.71 o 1 17 1 3096.32 3365.70 321.00 o -20 0 2 3073.47 3411.17 465.80 o -18 0 2 2428.67 2820.42 344.64 o -16 0 2 9932.71 9921.70 482.78 o -14 0 2 14295.80 13682.76 538.56 o -12 0 2 32236.37 30988.87 801.66 o -10 0 2 23035.99 21674.13 591.14 o -8 0 2 67117.35 68200.26 1331.78 o -6 0 2 3657.46 3032.40 177.93 o -4 0 2 1877.69 2218.87 152.16 o -2 0 2 41418.18 42518.48 571.46 o 0 0 2 34067.23 39340.73 527.83 o 2 0 2 39385.86 42184.04 582.37 o 4 0 2 10055.50 9817.93 302.35 o 6 0 2 51336.13 51680.38 766.54 o 8 0 2 29622.63 30012.84 533.14 o 10 0 2 21389.91 20128.80 434.81 o 12 0 2 8958.73 8589.37 294.86 o 14 0 2 7662.61 7804.36 420.22 o 16 0 2 7140.75 8422.16 630.91 o 18 0 2 5396.11 6464.02 658.17 o -19 1 2 1070.48 1388.74 204.83 o -17 1 2 6429.07 6061.67 310.11 o -15 1 2 6941.53 6818.63 290.51 o -13 1 2 9438.89 8949.24 330.05 o -11 1 2 22292.17 21194.81 427.58 o -9 1 2 5920.94 5497.30 192.72 o -7 1 2 698.48 501.63 69.23 o -5 1 2 197.49 155.45 51.31 o -3 1 2 114020.98 119985.30 1337.02 o -1 1 2 42085.19 43805.93 455.23 o 1 1 2 34891.19 39352.75 416.66 o 3 1 2 25149.01 25932.60 314.90 o 5 1 2 12571.26 12998.16 190.20 o 7 1 2 30693.41 30718.30 372.51 o 9 1 2 15598.47 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