# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050518bm in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 947.47 _exptl_crystal_F_000 3440.00 _reflns_d_resolution_high 0.8107 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 11.5352 _cell_length_b 23.3904 _cell_length_c 25.2392 _cell_angle_alpha 90.000 _cell_angle_beta 98.423 _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 230148.78 256580.34 13557.72 o 4 0 0 225514.66 226557.73 8450.28 o 6 0 0 187632.06 200064.88 7595.98 o 8 0 0 52393.40 50773.33 3490.64 o 10 0 0 6707.95 6423.51 792.61 o 12 0 0 30953.72 24881.50 2478.49 o 14 0 0 10258.69 9664.27 1845.51 o 1 1 0 140768.28 154733.25 4669.03 o 3 1 0 30634.85 32267.77 1261.59 o 5 1 0 32926.43 32041.76 1177.36 o 7 1 0 35453.52 37328.13 1222.39 o 9 1 0 5672.81 5595.58 492.53 o 11 1 0 9046.61 8382.41 995.07 o 13 1 0 5961.53 7322.48 2328.47 o 2 2 0 6435.96 6408.25 323.63 o 4 2 0 3116.72 3229.74 335.49 o 6 2 0 2305.38 2604.02 319.49 o 8 2 0 453.85 332.26 199.14 o 10 2 0 49.53 -245.62 286.52 o 12 2 0 804.77 1236.32 621.96 o 14 2 0 82.73 213.75 690.24 o 1 3 0 11167.82 13039.34 460.45 o 3 3 0 1777.45 2419.31 206.11 o 5 3 0 3648.61 4446.41 310.64 o 7 3 0 3135.60 3897.06 349.35 o 9 3 0 1731.65 2054.42 418.47 o 11 3 0 676.73 193.78 392.95 o 13 3 0 98.39 -98.84 567.78 o 0 4 0 174698.70 187791.09 6948.33 o 2 4 0 13839.36 14635.38 561.45 o 4 4 0 22232.33 23463.28 1154.94 o 6 4 0 50568.16 51008.57 1877.14 o 8 4 0 14917.87 13472.39 698.38 o 10 4 0 881.87 787.89 347.26 o 12 4 0 3014.21 3463.52 774.48 o 1 5 0 535.20 483.94 97.14 o 3 5 0 6531.81 6647.50 322.99 o 5 5 0 11375.71 12729.36 551.36 o 7 5 0 9636.03 9083.12 557.12 o 9 5 0 15786.76 14636.77 920.40 o 11 5 0 198.71 352.77 411.00 o 13 5 0 646.76 871.14 688.97 o 0 6 0 24448.06 27934.40 1757.14 o 2 6 0 10017.42 9271.77 379.64 o 4 6 0 13214.58 13903.85 805.06 o 6 6 0 88208.66 88100.27 2535.48 o 8 6 0 13549.07 13576.38 1013.16 o 10 6 0 10602.77 8850.25 787.81 o 12 6 0 5623.65 5958.38 775.74 o 1 7 0 136915.23 148553.61 4629.78 o 3 7 0 114895.84 109343.53 2996.91 o 5 7 0 141636.36 147494.89 4027.12 o 7 7 0 118954.14 118775.41 3368.34 o 9 7 0 71064.37 66421.27 2473.32 o 11 7 0 38015.72 34915.53 1628.77 o 13 7 0 9258.16 9432.11 1221.13 o 0 8 0 112103.73 122058.93 4675.19 o 2 8 0 29114.23 24914.18 1369.41 o 4 8 0 42330.66 40659.55 1259.68 o 6 8 0 40049.38 40051.71 1296.00 o 8 8 0 23633.83 20553.64 2168.23 o 10 8 0 13292.83 12286.28 928.43 o 12 8 0 4415.68 5388.97 1072.07 o 1 9 0 10.36 108.75 95.52 o 3 9 0 544.53 998.41 266.71 o 5 9 0 1085.60 1211.18 288.33 o 7 9 0 0.73 -83.58 231.76 o 9 9 0 846.58 896.85 371.26 o 11 9 0 255.69 -351.25 401.92 o 13 9 0 142.89 -101.24 606.57 o 0 10 0 449.23 902.70 226.89 o 2 10 0 15048.62 15440.73 609.41 o 4 10 0 2080.99 2023.10 242.11 o 6 10 0 6737.56 6693.36 439.88 o 8 10 0 83.68 -59.10 285.98 o 10 10 0 1002.48 1552.57 459.87 o 12 10 0 664.60 264.62 506.57 o 1 11 0 65245.79 65571.30 2254.06 o 3 11 0 81602.29 80234.35 2334.11 o 5 11 0 42516.93 40127.20 1309.60 o 7 11 0 28998.57 28467.83 1281.65 o 9 11 0 18882.53 19988.43 1172.58 o 11 11 0 7785.70 7275.24 826.59 o 13 11 0 5885.09 5809.34 1031.66 o 0 12 0 41623.27 45574.44 2011.54 o 2 12 0 59027.51 56736.29 1726.21 o 4 12 0 21338.85 20933.37 887.16 o 6 12 0 32354.76 32749.24 1405.05 o 8 12 0 3691.78 3359.85 521.23 o 10 12 0 7789.94 8787.96 1020.19 o 12 12 0 4392.32 3833.65 730.79 o 1 13 0 11212.66 10361.54 1146.19 o 3 13 0 12986.87 13130.50 648.76 o 5 13 0 13899.54 14255.49 693.60 o 7 13 0 8364.54 7924.36 711.99 o 9 13 0 170.27 -281.57 361.40 o 11 13 0 3293.57 3600.56 684.98 o 0 14 0 154066.66 168071.14 6550.88 o 2 14 0 99033.45 97771.64 2833.15 o 4 14 0 48913.66 44536.71 1476.75 o 6 14 0 30417.02 28688.37 1323.62 o 8 14 0 16375.17 16455.16 1240.62 o 10 14 0 8282.16 8152.73 1164.49 o 12 14 0 6419.55 6272.53 1041.30 o 1 15 0 20834.81 20099.98 1108.30 o 3 15 0 20285.39 18467.29 816.39 o 5 15 0 2088.20 1276.68 542.87 o 7 15 0 204.50 186.95 338.88 o 9 15 0 938.15 595.89 431.36 o 11 15 0 335.43 564.01 499.74 o 0 16 0 281.78 649.25 293.15 o 2 16 0 413.73 286.11 203.38 o 4 16 0 2374.43 2428.08 336.28 o 6 16 0 855.13 806.86 388.12 o 8 16 0 1325.59 761.05 416.03 o 10 16 0 0.11 -638.84 501.28 o 1 17 0 6563.15 6998.73 609.28 o 3 17 0 4020.16 4901.23 578.16 o 5 17 0 10405.47 10395.59 868.01 o 7 17 0 14090.66 11783.90 1390.17 o 9 17 0 2145.86 2962.16 604.16 o 11 17 0 3547.90 4825.55 2134.26 o 0 18 0 41149.71 36868.83 2921.89 o 2 18 0 33510.43 33787.69 1267.31 o 4 18 0 51318.23 50686.88 2091.81 o 6 18 0 32600.41 34110.00 1614.70 o 8 18 0 21525.50 22221.72 1372.77 o 10 18 0 9019.38 9668.96 1216.93 o 1 19 0 23442.63 23981.41 1205.53 o 3 19 0 28530.38 26920.21 1145.84 o 5 19 0 19403.40 20559.38 2186.78 o 7 19 0 17541.69 16764.04 1198.84 o 9 19 0 11360.33 10114.54 992.17 o 0 20 0 11.05 -143.50 602.67 o 2 20 0 1117.66 1936.17 375.30 o 4 20 0 201.58 926.55 451.78 o 6 20 0 886.34 606.76 627.18 o 8 20 0 18.76 334.16 467.36 o 10 20 0 3.56 979.58 715.65 o 1 21 0 3275.41 3697.30 681.37 o 3 21 0 8003.24 7726.64 654.17 o 5 21 0 9631.23 10508.09 1236.63 o 7 21 0 6211.27 6198.11 811.74 o 9 21 0 4365.14 3549.49 900.88 o 0 22 0 2262.87 2669.95 665.86 o 2 22 0 220.60 178.09 324.00 o 4 22 0 760.21 498.02 455.92 o 6 22 0 90.21 625.90 493.53 o 8 22 0 1395.31 1801.68 593.35 o 1 23 0 733.34 255.10 341.53 o 3 23 0 1171.69 1396.78 493.99 o 5 23 0 610.07 813.83 886.69 o 7 23 0 282.58 82.32 496.16 o 0 24 0 4638.41 5004.76 1842.43 o 2 24 0 5119.12 5429.85 768.53 o 4 24 0 1658.55 1454.22 574.49 o 6 24 0 1865.71 4057.02 764.26 o 1 25 0 28423.35 29652.42 1442.67 o 3 25 0 22028.72 24491.04 1566.88 o 5 25 0 14976.45 17304.43 1648.12 o 7 25 0 7737.51 8195.71 1224.30 o 0 26 0 9668.06 11496.97 1300.72 o 2 26 0 14235.14 16374.47 1321.87 o 4 26 0 9912.17 10036.91 1093.63 o 6 26 0 4786.59 5617.45 1361.22 o 1 27 0 219.06 362.05 570.15 o 3 27 0 5.49 774.97 589.67 o 0 28 0 995.28 937.59 760.18 o 2 28 0 406.83 255.65 620.03 o -13 1 1 9316.48 9074.46 2024.82 o -11 1 1 15573.16 15415.35 1445.27 o -9 1 1 32366.46 30551.27 1209.22 o -7 1 1 15591.95 14746.34 639.63 o -5 1 1 55933.17 59633.39 1716.86 o -3 1 1 223413.77 247671.64 7518.91 o -1 1 1 253013.64 277304.31 10303.89 o 1 1 1 220615.44 238532.72 7170.43 o 3 1 1 42758.98 54336.70 1759.13 o 5 1 1 147055.27 158275.92 4948.45 o 7 1 1 34481.77 32685.27 1298.96 o 9 1 1 37057.36 40859.68 2225.93 o 11 1 1 12781.75 11532.70 1121.43 o 13 1 1 6726.55 6916.92 1042.98 o -14 2 1 4969.87 5646.44 1061.15 o -12 2 1 7170.43 7557.89 1417.53 o -10 2 1 2640.08 2405.64 459.15 o -8 2 1 24319.29 25155.26 941.91 o -6 2 1 24603.72 28260.48 1104.23 o -4 2 1 36584.58 32000.43 1740.46 o -2 2 1 266248.41 282733.53 7357.43 o 0 2 1 145944.31 183507.16 5487.71 o 2 2 1 29079.82 29578.87 861.71 o 4 2 1 66127.73 68094.29 1915.25 o 6 2 1 44626.04 43937.45 1361.66 o 8 2 1 4017.20 4954.30 499.72 o 10 2 1 9091.20 8239.78 1539.73 o 12 2 1 5271.50 6180.11 1277.27 o -13 3 1 172.91 420.34 698.23 o -11 3 1 189.19 -283.43 427.87 o -9 3 1 258.56 627.23 300.03 o -7 3 1 1532.74 964.92 376.42 o -5 3 1 10530.24 11147.65 486.73 o -3 3 1 11059.72 9934.17 522.96 o -1 3 1 9039.38 8365.27 288.20 o 1 3 1 730.35 1644.01 152.81 o 3 3 1 136.00 307.52 106.10 o 5 3 1 35.41 231.30 125.40 o 7 3 1 2129.77 2417.15 293.05 o 9 3 1 171.06 -21.82 241.90 o 11 3 1 553.15 850.43 396.24 o 13 3 1 147.01 -375.90 544.98 o -12 4 1 871.15 1129.79 651.21 o -10 4 1 1632.66 695.57 666.07 o -8 4 1 4690.64 4655.50 425.52 o -6 4 1 8507.48 7942.52 462.24 o -4 4 1 978.21 1437.54 183.39 o -2 4 1 6384.21 5406.27 247.55 o 0 4 1 18083.77 16066.62 567.65 o 2 4 1 4919.50 4623.66 244.13 o 4 4 1 29750.08 31141.64 989.27 o 6 4 1 19030.08 21446.94 902.63 o 8 4 1 1982.17 1383.35 291.14 o 10 4 1 2860.46 2712.73 487.97 o 12 4 1 967.59 743.22 842.09 o -13 5 1 6672.90 5628.70 1002.91 o -11 5 1 11761.73 11302.04 1385.67 o -9 5 1 54158.87 55145.28 2107.18 o -7 5 1 88948.89 88140.87 2822.31 o -5 5 1 90629.41 90627.78 2554.09 o -3 5 1 68547.40 65855.98 1844.66 o -1 5 1 25138.84 30203.73 887.70 o 1 5 1 2936.93 3967.96 314.53 o 3 5 1 146981.34 148402.75 3969.77 o 5 5 1 55991.00 52396.45 1577.45 o 7 5 1 63459.31 64276.45 1978.53 o 9 5 1 48308.51 46272.10 1837.76 o 11 5 1 28507.37 28812.11 1445.69 o 13 5 1 6064.98 5931.52 993.14 o -12 6 1 13499.73 12495.23 1321.31 o -10 6 1 23028.46 22946.43 1223.32 o -8 6 1 67722.71 67025.41 2423.16 o -6 6 1 86074.60 89576.85 2565.16 o -4 6 1 152307.58 160599.69 4317.85 o -2 6 1 132449.45 130625.41 3658.67 o 0 6 1 405643.13 436686.56 11345.57 o 2 6 1 42940.87 46340.72 1342.05 o 4 6 1 133743.64 151640.58 4091.54 o 6 6 1 162560.31 159009.61 4363.57 o 8 6 1 69641.63 63188.80 2336.13 o 10 6 1 29925.19 30417.15 1418.11 o 12 6 1 16825.25 16613.42 1180.42 o -13 7 1 799.61 2360.40 791.59 o -11 7 1 1930.20 2267.52 542.08 o -9 7 1 2492.86 2598.16 547.02 o -7 7 1 6141.25 8312.05 510.88 o -5 7 1 2932.41 3834.66 315.53 o -3 7 1 33143.59 32188.32 1007.30 o -1 7 1 12734.20 13811.29 654.37 o 1 7 1 42410.78 43384.13 1487.73 o 3 7 1 1178.29 974.71 159.90 o 5 7 1 1072.26 1637.19 219.07 o 7 7 1 8934.71 10236.94 585.89 o 9 7 1 3261.03 3728.28 513.69 o 11 7 1 1793.75 2468.06 547.06 o 13 7 1 979.11 1519.04 827.71 o -12 8 1 2066.92 2384.90 661.67 o -10 8 1 2972.85 2791.69 758.76 o -8 8 1 19888.32 18056.78 1188.39 o -6 8 1 27233.62 25413.54 904.14 o -4 8 1 23157.94 24461.67 911.85 o -2 8 1 78596.23 78894.28 2220.71 o 0 8 1 23742.98 20541.07 786.97 o 2 8 1 720.25 579.86 133.70 o 4 8 1 47113.43 48217.81 1455.25 o 6 8 1 24693.58 23926.64 1255.50 o 8 8 1 13295.75 12332.98 829.82 o 10 8 1 4908.56 4649.26 605.76 o 12 8 1 2710.88 3886.13 1120.14 o -13 9 1 20.85 207.25 596.07 o -11 9 1 1025.32 801.54 444.19 o -9 9 1 2884.64 2884.18 498.60 o -7 9 1 14519.72 14401.56 958.09 o -5 9 1 23025.83 22702.43 811.03 o -3 9 1 11805.05 9331.59 449.78 o -1 9 1 21289.26 24019.95 805.67 o 1 9 1 2772.67 2221.36 219.81 o 3 9 1 1447.60 1758.86 211.66 o 5 9 1 6162.96 5749.58 513.18 o 7 9 1 11864.79 10939.09 606.76 o 9 9 1 6317.39 6636.12 675.66 o 11 9 1 2015.52 2169.96 540.26 o 13 9 1 429.24 -129.60 597.94 o -12 10 1 1052.22 740.35 502.31 o -10 10 1 759.09 500.42 405.37 o -8 10 1 38.65 89.93 392.97 o -6 10 1 1474.47 1455.08 233.50 o -4 10 1 508.17 642.71 161.20 o -2 10 1 2877.17 2997.00 261.63 o 0 10 1 13999.00 14348.63 857.92 o 2 10 1 18695.41 18314.23 911.11 o 4 10 1 3941.93 4471.31 340.68 o 6 10 1 4428.45 4902.94 391.31 o 8 10 1 284.49 203.41 323.32 o 10 10 1 184.66 461.51 375.59 o 12 10 1 433.09 334.08 477.66 o -13 11 1 82.16 896.08 584.63 o -11 11 1 256.12 211.69 451.55 o -9 11 1 45.03 116.10 355.97 o -7 11 1 24.38 367.80 292.72 o -5 11 1 5517.57 5702.77 398.31 o -3 11 1 242.78 667.61 184.21 o -1 11 1 61.03 389.32 144.25 o 1 11 1 8112.90 6667.49 623.23 o 3 11 1 7862.88 9386.33 513.62 o 5 11 1 908.12 1100.65 269.05 o 7 11 1 623.14 787.87 303.68 o 9 11 1 58.37 49.78 352.85 o 11 11 1 75.58 -172.87 422.55 o -12 12 1 8405.83 8925.62 949.40 o -10 12 1 14358.27 15317.15 1127.63 o -8 12 1 25373.63 27158.22 1309.91 o -6 12 1 53165.68 50007.41 1938.54 o -4 12 1 70218.39 65190.46 1971.38 o -2 12 1 77275.05 77517.29 2261.21 o 0 12 1 155522.81 163649.30 4467.20 o 2 12 1 148409.56 138683.89 3830.05 o 4 12 1 90827.20 86463.63 2525.82 o 6 12 1 31201.98 30543.44 1105.14 o 8 12 1 19668.13 20919.12 1162.86 o 10 12 1 10725.05 11542.15 952.97 o 12 12 1 8842.28 9033.98 2023.79 o -11 13 1 19147.09 18501.80 1273.27 o -9 13 1 21393.98 22373.48 1833.51 o -7 13 1 30961.56 31347.05 1423.27 o -5 13 1 87581.45 84623.58 2503.14 o -3 13 1 114846.84 107294.76 3077.24 o -1 13 1 187253.63 193222.11 5257.27 o 1 13 1 218558.19 226026.08 6100.49 o 3 13 1 122563.45 115984.98 4806.84 o 5 13 1 50703.37 50582.91 1630.51 o 7 13 1 57027.39 51381.30 2020.59 o 9 13 1 14491.71 15987.55 1074.58 o 11 13 1 16379.84 17115.38 1230.29 o -12 14 1 1051.85 1346.36 615.72 o -10 14 1 1239.68 1461.69 503.25 o -8 14 1 1445.01 1317.50 429.04 o -6 14 1 198.80 347.22 308.70 o -4 14 1 8088.40 7973.74 512.17 o -2 14 1 2054.96 2258.05 287.73 o 0 14 1 40018.98 40407.99 2192.86 o 2 14 1 9361.35 9784.26 690.33 o 4 14 1 9699.42 11383.52 748.59 o 6 14 1 1510.82 1214.52 462.83 o 8 14 1 3070.08 3232.56 546.02 o 10 14 1 81.07 119.68 422.57 o 12 14 1 606.01 1333.24 702.84 o -11 15 1 621.02 609.51 491.87 o -9 15 1 39.18 -69.68 377.04 o -7 15 1 239.99 153.85 580.73 o -5 15 1 275.55 447.96 312.44 o -3 15 1 296.87 184.25 269.98 o -1 15 1 11311.06 10910.24 606.88 o 1 15 1 3968.51 4120.47 454.31 o 3 15 1 5071.67 5216.14 444.08 o 5 15 1 1476.68 1058.90 376.43 o 7 15 1 476.41 518.84 359.34 o 9 15 1 24.25 26.64 360.97 o 11 15 1 333.94 799.61 619.65 o -10 16 1 1001.17 1190.13 515.88 o -8 16 1 113.90 -146.24 355.72 o -6 16 1 14302.52 12772.35 950.01 o -4 16 1 741.76 734.75 248.17 o -2 16 1 1146.36 1020.95 247.81 o 0 16 1 144.18 313.84 193.65 o 2 16 1 3237.04 4048.94 502.17 o 4 16 1 1823.36 1181.18 285.35 o 6 16 1 8519.21 8174.04 761.77 o 8 16 1 342.85 513.96 379.59 o 10 16 1 1101.03 841.08 620.65 o -11 17 1 1358.29 1034.34 587.35 o -9 17 1 7229.59 7053.16 833.90 o -7 17 1 11414.84 11810.52 971.08 o -5 17 1 16281.06 16649.40 1087.19 o -3 17 1 13289.77 13338.34 728.34 o -1 17 1 17944.09 17984.06 838.20 o 1 17 1 14014.21 14766.86 756.98 o 3 17 1 8540.61 7433.98 570.44 o 5 17 1 16323.62 15689.93 2122.64 o 7 17 1 5681.87 5193.67 664.15 o 9 17 1 4523.53 4697.80 698.64 o 11 17 1 1504.78 1678.49 776.94 o -10 18 1 48.50 701.02 525.18 o -8 18 1 2.06 -0.55 524.01 o -6 18 1 179.63 621.09 468.80 o -4 18 1 7.67 90.97 335.44 o -2 18 1 85.77 -66.02 236.37 o 0 18 1 314.87 730.94 268.39 o 2 18 1 130.28 339.33 237.85 o 4 18 1 483.40 469.86 286.79 o 6 18 1 71.05 -279.38 354.49 o 8 18 1 226.41 628.59 452.95 o 10 18 1 55.24 -288.14 587.07 o -9 19 1 7341.12 7475.49 877.85 o -7 19 1 18865.57 22784.51 1391.27 o -5 19 1 15529.98 16128.13 1141.55 o -3 19 1 16580.91 16217.78 859.52 o -1 19 1 14567.85 15415.09 1097.99 o 1 19 1 24496.01 23184.02 1026.57 o 3 19 1 31238.94 31123.99 2027.46 o 5 19 1 22182.65 22582.67 1342.41 o 7 19 1 15281.40 16816.25 1193.53 o 9 19 1 8478.51 10119.33 1237.93 o -10 20 1 8959.23 10117.26 1996.05 o -8 20 1 23133.10 23651.96 1489.02 o -6 20 1 31026.81 35047.50 1736.12 o -4 20 1 32041.05 32661.44 2389.11 o -2 20 1 26720.71 26262.51 1328.62 o 0 20 1 30165.43 31573.97 1264.12 o 2 20 1 23829.90 24341.75 1254.46 o 4 20 1 23828.97 22111.22 1326.20 o 6 20 1 27726.59 31181.24 1618.54 o 8 20 1 25862.02 25573.46 1540.83 o 10 20 1 10106.77 9828.44 1312.96 o -9 21 1 1298.80 767.22 580.11 o -7 21 1 2178.73 2731.00 606.46 o -5 21 1 7289.10 7591.04 843.18 o -3 21 1 801.12 1310.19 494.45 o -1 21 1 3654.83 4762.28 520.03 o 1 21 1 2762.80 2278.03 419.91 o 3 21 1 902.26 715.74 347.83 o 5 21 1 2918.11 3236.76 615.98 o 7 21 1 4623.53 3619.65 752.14 o 9 21 1 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