data_2240670 _cell_angle_alpha 90.000 _cell_angle_beta 129.584 _cell_angle_gamma 90.000 _cell_length_a 24.6510 _cell_length_b 16.3949 _cell_length_c 18.4229 _exptl_crystal_F_000 2576.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bg2551Isup2.hkl _cod_data_source_block I _shelx_title ' 061112c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 633.43 _shelx_f_squared_multiplier 1.000 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' 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 213088.64 306603.66 15441.43 o 4 0 0 1518.18 42.07 60.06 o 6 0 0 27160.17 22827.57 854.29 o 8 0 0 1545.06 998.65 106.48 o 10 0 0 21276.67 22400.43 869.53 o 12 0 0 62989.48 66518.59 2430.76 o 14 0 0 6174.43 6163.10 351.04 o 16 0 0 866.54 728.38 187.65 o 18 0 0 10364.66 10513.88 554.08 o 20 0 0 1328.49 1176.71 251.51 o 22 0 0 702.57 544.26 383.41 o 1 1 0 401233.28 296418.41 28641.02 o 3 1 0 538.01 43.56 25.00 o 5 1 0 717.91 3542.24 146.82 o 7 1 0 995.88 1525.18 118.61 o 9 1 0 81.38 -45.50 62.74 o 11 1 0 42627.07 44266.95 1162.90 o 13 1 0 19770.38 19001.46 555.87 o 15 1 0 4102.93 3757.03 202.37 o 17 1 0 7819.13 7149.97 304.24 o 19 1 0 2414.39 2461.86 203.90 o 21 1 0 506.71 376.67 180.32 o 23 1 0 888.54 993.50 303.77 o 0 2 0 5395.68 760.38 83.82 o 2 2 0 822.89 2433.96 506.10 o 4 2 0 33923.90 49960.71 3567.65 o 6 2 0 4664.96 4166.38 184.44 o 8 2 0 2449.42 3362.94 224.14 o 10 2 0 12196.50 11150.05 395.12 o 12 2 0 35878.77 36922.92 1146.01 o 14 2 0 426.17 368.60 100.69 o 16 2 0 16032.42 16369.82 515.27 o 18 2 0 1884.13 1985.59 181.89 o 20 2 0 333.76 405.66 199.10 o 22 2 0 3388.31 3120.40 359.53 o 1 3 0 6756.57 11822.22 317.77 o 3 3 0 20823.28 19635.00 1546.52 o 5 3 0 24827.51 29075.06 1698.54 o 7 3 0 31713.39 34413.41 1577.38 o 9 3 0 838.90 1747.24 124.55 o 11 3 0 16363.76 18289.25 610.11 o 13 3 0 6008.16 6329.48 388.90 o 15 3 0 2207.40 2201.44 193.67 o 17 3 0 343.10 94.16 124.04 o 19 3 0 1070.64 840.07 195.62 o 21 3 0 3347.74 3638.83 312.46 o 23 3 0 4253.37 4710.97 447.62 o 0 4 0 16144.06 12726.76 491.51 o 2 4 0 412.73 537.05 87.10 o 4 4 0 23017.97 20966.84 1851.66 o 6 4 0 43111.44 38643.95 1160.52 o 8 4 0 55.56 -4.72 60.19 o 10 4 0 2732.16 1871.60 143.61 o 12 4 0 6305.98 6149.83 286.54 o 14 4 0 1767.60 1660.10 182.23 o 16 4 0 16.67 -123.14 123.14 o 18 4 0 337.51 130.12 158.29 o 20 4 0 2765.31 2705.38 269.61 o 22 4 0 2468.92 2605.46 294.79 o 1 5 0 15609.94 13782.50 399.35 o 3 5 0 8141.90 7978.25 319.19 o 5 5 0 2939.77 3682.99 377.38 o 7 5 0 8223.09 7123.26 288.96 o 9 5 0 8071.87 9472.77 469.68 o 11 5 0 12040.33 12556.23 534.56 o 13 5 0 2123.43 2173.55 373.40 o 15 5 0 308.65 171.37 136.64 o 17 5 0 3077.59 3269.65 327.83 o 19 5 0 35.58 -164.02 175.04 o 21 5 0 317.73 336.55 209.30 o 23 5 0 1142.96 718.80 258.89 o 0 6 0 63474.34 64717.86 2590.80 o 2 6 0 40694.38 44194.93 1813.24 o 4 6 0 8764.18 11546.52 332.27 o 6 6 0 1491.25 1349.10 120.76 o 8 6 0 1080.03 447.79 92.77 o 10 6 0 14331.60 13496.19 481.94 o 12 6 0 7054.38 7809.82 341.74 o 14 6 0 116.77 -114.76 114.76 o 16 6 0 1652.10 1787.55 266.91 o 18 6 0 2424.75 2980.13 333.76 o 20 6 0 1221.11 1363.05 242.77 o 22 6 0 150.35 89.82 221.13 o 1 7 0 87099.95 87283.84 2243.32 o 3 7 0 73961.44 75107.20 2212.28 o 5 7 0 308.11 235.15 66.25 o 7 7 0 3918.44 5932.78 605.58 o 9 7 0 1003.48 953.88 149.42 o 11 7 0 18320.72 18518.29 637.90 o 13 7 0 5952.87 5907.23 306.44 o 15 7 0 1223.07 1035.87 228.31 o 17 7 0 2835.52 3288.03 337.15 o 19 7 0 3330.89 3688.85 377.65 o 21 7 0 1268.98 1156.68 248.42 o 0 8 0 75620.18 78456.99 2478.39 o 2 8 0 37656.47 43999.83 1149.59 o 4 8 0 256.08 193.72 75.47 o 6 8 0 4144.33 5425.63 273.20 o 8 8 0 142.07 261.55 102.00 o 10 8 0 3891.52 3671.45 241.28 o 12 8 0 11508.77 12672.48 492.51 o 14 8 0 3005.13 2384.18 280.50 o 16 8 0 4577.36 4551.14 382.85 o 18 8 0 4498.56 4435.09 413.13 o 20 8 0 1083.95 949.71 289.45 o 1 9 0 4443.10 4871.18 365.97 o 3 9 0 11481.83 15194.64 521.71 o 5 9 0 9320.27 9700.29 535.97 o 7 9 0 2139.24 1399.57 152.43 o 9 9 0 382.33 302.01 129.78 o 11 9 0 814.84 911.51 156.61 o 13 9 0 4871.35 5838.72 404.42 o 15 9 0 284.68 260.17 219.25 o 17 9 0 1698.87 1933.90 306.80 o 19 9 0 65.97 -217.83 217.83 o 21 9 0 37.00 -242.09 242.09 o 0 10 0 7196.90 6570.16 354.32 o 2 10 0 12223.45 12317.63 389.32 o 4 10 0 22335.13 20674.91 1218.30 o 6 10 0 10870.05 10279.69 584.07 o 8 10 0 7119.74 6701.70 652.13 o 10 10 0 1285.44 1295.23 172.58 o 12 10 0 322.61 714.98 202.92 o 14 10 0 132.24 154.08 195.75 o 16 10 0 1147.53 1190.48 270.98 o 18 10 0 229.69 231.69 262.26 o 20 10 0 1759.05 2191.34 364.80 o 1 11 0 6973.88 6776.41 264.81 o 3 11 0 19739.29 20513.14 727.35 o 5 11 0 10222.46 9734.57 604.55 o 7 11 0 7047.53 6328.40 398.93 o 9 11 0 1638.20 2060.84 265.46 o 11 11 0 903.19 1239.75 180.07 o 13 11 0 223.91 147.81 203.21 o 15 11 0 488.43 289.22 227.90 o 17 11 0 5.18 -221.30 221.30 o 19 11 0 953.36 704.82 286.47 o 0 12 0 5041.54 5072.98 336.42 o 2 12 0 63.75 -90.54 90.54 o 4 12 0 3024.39 2477.16 297.52 o 6 12 0 67.19 -35.49 99.87 o 8 12 0 0.49 -112.29 112.29 o 10 12 0 921.61 610.63 162.94 o 12 12 0 111.46 128.19 200.78 o 14 12 0 4.40 -190.87 190.87 o 16 12 0 2.42 -270.28 270.28 o 18 12 0 105.59 -266.86 330.17 o 1 13 0 20896.54 22247.36 658.20 o 3 13 0 4148.59 3983.87 258.93 o 5 13 0 6032.53 6626.75 520.20 o 7 13 0 2095.12 2213.20 273.06 o 9 13 0 29.56 -121.54 137.69 o 11 13 0 1672.69 1639.38 284.44 o 13 13 0 1134.88 732.00 252.38 o 15 13 0 4.33 -225.53 225.53 o 17 13 0 130.61 -250.36 250.36 o 0 14 0 5113.39 5014.62 371.54 o 2 14 0 48.03 -125.85 125.85 o 4 14 0 4641.59 4453.61 233.45 o 6 14 0 2782.86 2594.62 283.29 o 8 14 0 980.32 888.91 182.21 o 10 14 0 1388.70 1380.27 259.46 o 12 14 0 564.57 305.08 241.08 o 14 14 0 4.82 -420.04 448.60 o 16 14 0 512.94 367.83 271.72 o 1 15 0 204.98 -36.55 116.92 o 3 15 0 1791.45 1842.45 214.20 o 5 15 0 7.73 -113.37 113.37 o 7 15 0 51.47 12.26 126.43 o 9 15 0 152.93 -48.45 197.13 o 11 15 0 112.34 0.17 216.71 o 13 15 0 92.15 -171.99 395.83 o 15 15 0 405.35 -42.43 497.45 o 0 16 0 387.98 588.50 214.15 o 2 16 0 1552.77 1566.84 214.44 o 4 16 0 2070.20 1925.76 187.77 o 6 16 0 26.32 -96.88 128.64 o 8 16 0 3698.13 3397.74 362.51 o 10 16 0 1250.04 1102.68 522.36 o 12 16 0 165.94 -41.43 242.67 o 14 16 0 16.17 -466.61 500.52 o 1 17 0 6519.13 6751.65 477.30 o 3 17 0 2633.73 2134.60 208.08 o 5 17 0 520.27 356.67 159.55 o 7 17 0 2123.16 1698.00 230.22 o 9 17 0 4052.40 3416.81 388.49 o 11 17 0 1869.32 1894.22 629.08 o 13 17 0 4.39 -362.77 362.77 o 0 18 0 9522.11 11056.55 914.51 o 2 18 0 3701.73 3306.48 291.89 o 4 18 0 103.29 172.62 166.58 o 6 18 0 14.98 -47.05 191.64 o 8 18 0 280.22 211.29 251.01 o 10 18 0 2304.97 2123.33 333.36 o 1 19 0 1635.76 1683.45 318.05 o 3 19 0 3.52 -107.88 222.81 o 5 19 0 1604.61 1568.27 252.96 o 7 19 0 772.46 526.67 214.00 o 0 20 0 30.08 -312.49 377.31 o 2 20 0 464.42 793.40 245.38 o 4 20 0 811.27 649.30 218.76 o -23 1 1 2075.50 1775.02 314.04 o -21 1 1 1020.94 1035.35 368.84 o -19 1 1 1264.21 1269.38 205.66 o -17 1 1 4001.43 3534.25 209.81 o -15 1 1 2128.99 1937.83 148.10 o -13 1 1 3.48 -75.03 78.51 o -11 1 1 8.10 46.38 74.05 o -9 1 1 4318.33 4233.46 187.50 o -7 1 1 155.02 580.35 65.84 o -5 1 1 651.33 2166.55 175.89 o -3 1 1 11884.60 11028.62 607.09 o -1 1 1 53393.86 38506.26 882.89 o 1 1 1 75126.09 76617.45 8539.51 o 3 1 1 7486.06 3737.73 139.39 o 5 1 1 23104.06 29472.15 885.12 o 7 1 1 669.84 853.32 85.67 o 9 1 1 127.81 50.24 63.00 o 11 1 1 2558.75 2519.54 151.55 o 13 1 1 8876.76 8324.74 301.84 o 15 1 1 4334.86 3864.75 215.73 o 17 1 1 96.82 -115.96 115.96 o 19 1 1 2361.83 1908.23 188.41 o 21 1 1 341.81 419.76 200.42 o -24 2 1 1153.08 914.87 291.55 o -22 2 1 3766.47 3761.59 460.27 o -20 2 1 3185.79 3068.54 267.86 o -18 2 1 6997.08 7299.78 312.80 o -16 2 1 14593.85 14819.79 471.98 o -14 2 1 71.22 85.92 99.77 o -12 2 1 12.77 -32.32 81.56 o -10 2 1 6512.29 6837.22 410.64 o -8 2 1 239.41 -45.07 49.72 o -6 2 1 2104.85 538.81 59.04 o -4 2 1 12131.77 15951.11 690.50 o -2 2 1 16019.59 33135.92 1592.62 o 0 2 1 15254.75 34182.69 1339.97 o 2 2 1 173910.17 166463.42 16954.03 o 4 2 1 6886.49 18134.24 1046.37 o 6 2 1 10236.37 8443.41 458.84 o 8 2 1 15711.11 17004.81 551.04 o 10 2 1 14153.91 14929.48 510.44 o 12 2 1 17318.38 16922.74 503.63 o 14 2 1 6799.68 6599.89 273.51 o 16 2 1 917.22 690.11 141.51 o 18 2 1 501.24 433.75 148.49 o 20 2 1 1674.74 1380.53 221.34 o 22 2 1 461.53 586.11 264.82 o -23 3 1 964.76 844.91 288.12 o -21 3 1 1497.82 1675.14 233.31 o -19 3 1 31.87 151.29 162.20 o -17 3 1 3477.35 3039.69 198.05 o -15 3 1 34.01 -70.46 136.82 o -13 3 1 7989.30 8676.69 353.35 o -11 3 1 1149.20 1428.22 123.72 o -9 3 1 0.90 -26.32 57.56 o -7 3 1 15510.76 22828.19 1265.13 o -5 3 1 24482.09 37630.77 2263.60 o -3 3 1 397.44 358.12 38.69 o -1 3 1 978.72 531.46 41.85 o 1 3 1 26701.53 27854.36 828.09 o 3 3 1 45612.31 72451.50 6485.07 o 5 3 1 2175.63 4248.40 181.67 o 7 3 1 10295.79 12276.71 437.52 o 9 3 1 24616.93 27748.80 867.00 o 11 3 1 9005.93 9018.67 367.08 o 13 3 1 27.40 -104.73 104.73 o 15 3 1 748.56 720.32 152.41 o 17 3 1 470.66 235.88 162.35 o 19 3 1 24.00 -50.81 170.88 o 21 3 1 174.40 302.60 213.48 o -24 4 1 2418.56 2744.76 543.90 o -22 4 1 15.74 -45.11 183.07 o -20 4 1 2322.53 2291.05 260.36 o -18 4 1 2066.58 1624.34 260.97 o -16 4 1 76.01 0.74 125.08 o -14 4 1 12348.05 12654.67 472.90 o -12 4 1 24647.28 25623.01 824.95 o -10 4 1 71.92 48.97 70.53 o -8 4 1 874.90 636.65 81.10 o -6 4 1 10321.13 13567.86 534.22 o -4 4 1 16569.23 22732.12 1272.84 o -2 4 1 380.83 677.46 92.81 o 0 4 1 284.90 1077.86 65.20 o 2 4 1 2207.97 4456.81 206.54 o 4 4 1 601.28 520.81 76.21 o 6 4 1 1627.58 1193.47 125.43 o 8 4 1 719.96 404.72 84.84 o 10 4 1 114.78 170.36 160.52 o 12 4 1 297.18 168.89 109.29 o 14 4 1 2480.40 2044.19 223.73 o 16 4 1 2827.61 3001.38 207.41 o 18 4 1 28.29 -80.79 166.46 o 20 4 1 44.99 -24.61 178.51 o 22 4 1 2231.99 2003.69 396.65 o -23 5 1 5961.80 6116.04 416.26 o -21 5 1 2016.14 2188.79 271.23 o -19 5 1 1298.24 1226.56 264.59 o -17 5 1 105.96 -81.16 174.96 o -15 5 1 5067.54 3853.07 251.86 o -13 5 1 14398.00 14297.44 683.07 o -11 5 1 157.97 33.46 86.77 o -9 5 1 4123.48 5509.58 236.17 o -7 5 1 2562.14 2912.90 155.83 o -5 5 1 77999.82 80213.29 6485.03 o -3 5 1 2160.26 3946.74 231.63 o -1 5 1 6054.84 7368.21 204.25 o 1 5 1 19336.82 17659.76 552.48 o 3 5 1 35544.45 32259.61 1641.62 o 5 5 1 56712.80 59967.19 5273.71 o 7 5 1 2787.76 3055.75 171.39 o 9 5 1 2466.74 2558.40 170.47 o 11 5 1 201.36 -15.00 100.99 o 13 5 1 1899.35 2222.85 200.09 o 15 5 1 1000.58 925.60 168.76 o 17 5 1 590.95 350.38 173.03 o 19 5 1 1.58 -89.92 184.58 o 21 5 1 3171.02 3538.08 390.65 o -22 6 1 5253.84 5852.78 407.18 o -20 6 1 225.79 -100.28 219.76 o -18 6 1 87.46 -76.56 367.49 o -16 6 1 739.39 1222.58 229.51 o -14 6 1 3260.97 3259.99 221.49 o -12 6 1 599.21 367.24 115.09 o -10 6 1 1712.31 1179.41 145.00 o -8 6 1 239.45 -1.87 68.49 o -6 6 1 9221.31 7773.52 749.90 o -4 6 1 4576.04 6747.07 184.98 o -2 6 1 5597.25 5611.63 317.71 o 0 6 1 2047.05 1742.21 99.77 o 2 6 1 78447.14 88189.27 2581.13 o 4 6 1 66261.89 68139.52 2547.29 o 6 6 1 21264.06 19792.66 2046.75 o 8 6 1 5886.94 7436.23 304.96 o 10 6 1 3436.33 3241.82 208.35 o 12 6 1 2752.82 2372.40 201.68 o 14 6 1 1938.92 2002.00 203.80 o 16 6 1 841.04 940.12 232.97 o 18 6 1 240.36 199.61 195.21 o 20 6 1 2562.12 2744.60 295.17 o -23 7 1 2361.47 2163.17 298.40 o -21 7 1 165.05 266.94 274.85 o -19 7 1 1439.05 1407.49 290.62 o -17 7 1 287.46 603.81 226.91 o -15 7 1 0.49 -160.05 160.05 o -13 7 1 1248.21 848.23 141.90 o -11 7 1 7099.35 7117.25 314.76 o -9 7 1 2294.74 2592.74 242.70 o -7 7 1 3823.04 3699.13 415.79 o -5 7 1 158.97 484.23 75.10 o -3 7 1 28153.52 34624.13 842.16 o -1 7 1 45756.43 49780.21 1335.51 o 1 7 1 1508.44 1952.83 130.99 o 3 7 1 39.39 396.37 70.48 o 5 7 1 439.98 386.82 74.31 o 7 7 1 2535.95 2948.64 271.74 o 9 7 1 10928.10 11760.41 442.66 o 11 7 1 8754.49 8941.09 383.38 o 13 7 1 608.84 556.02 152.76 o 15 7 1 2050.70 2408.01 289.45 o 17 7 1 22.47 -191.57 191.57 o 19 7 1 1104.04 926.16 223.02 o 21 7 1 2590.31 2566.49 388.44 o -22 8 1 7.48 -255.86 274.40 o -20 8 1 2962.90 3826.38 494.72 o -18 8 1 9935.69 10016.73 598.37 o -16 8 1 2943.07 2875.76 316.54 o -14 8 1 188.74 427.57 257.02 o -12 8 1 5130.73 5297.83 289.29 o -10 8 1 4333.89 4300.09 239.87 o -8 8 1 3742.51 3928.22 321.73 o -6 8 1 1361.28 1312.73 115.83 o -4 8 1 39657.68 40621.79 1640.68 o -2 8 1 92494.78 99524.51 2840.17 o 0 8 1 47748.33 50436.52 1336.82 o 2 8 1 16172.01 14730.56 497.27 o 4 8 1 462.78 192.24 72.71 o 6 8 1 1441.41 1700.76 152.82 o 8 8 1 18759.32 20363.54 687.62 o 10 8 1 26268.16 31010.49 1003.99 o 12 8 1 10248.14 11729.10 471.20 o 14 8 1 222.49 -19.62 145.90 o 16 8 1 393.59 516.94 228.04 o 18 8 1 371.27 157.02 273.49 o 20 8 1 729.39 528.12 241.31 o -21 9 1 749.79 442.25 291.61 o -19 9 1 9944.67 11018.94 652.56 o -17 9 1 16241.50 18066.54 863.61 o -15 9 1 1262.29 1305.03 247.76 o -13 9 1 2475.01 3028.20 297.87 o -11 9 1 4851.69 5412.97 299.75 o -9 9 1 6.05 -93.84 93.84 o -7 9 1 27349.31 29229.35 2075.28 o -5 9 1 16.70 33.03 69.80 o -3 9 1 27421.48 27114.35 857.32 o -1 9 1 60250.42 56261.09 1680.48 o 1 9 1 31851.70 30641.55 957.90 o 3 9 1 535.55 607.88 103.77 o 5 9 1 585.59 750.12 104.90 o 7 9 1 1256.64 1236.74 231.93 o 9 9 1 22979.95 26614.15 882.34 o 11 9 1 18617.28 18556.06 662.00 o 13 9 1 10617.95 10050.92 438.84 o 15 9 1 489.72 680.32 226.30 o 17 9 1 1009.23 714.23 254.83 o 19 9 1 126.40 -65.87 249.66 o -20 10 1 3455.75 3808.56 448.40 o -18 10 1 3053.18 3250.44 371.29 o -16 10 1 2102.90 2066.26 316.66 o -14 10 1 2106.91 1925.65 273.38 o -12 10 1 13392.12 13897.96 682.15 o -10 10 1 162.43 73.44 122.49 o -8 10 1 15561.95 16419.28 1113.22 o -6 10 1 20558.79 20071.19 1073.81 o -4 10 1 364.79 243.88 144.54 o -2 10 1 18133.93 17145.74 533.23 o 0 10 1 29883.15 30501.84 975.46 o 2 10 1 3368.01 3209.88 227.20 o 4 10 1 5897.70 5741.58 284.81 o 6 10 1 69.15 -95.55 95.55 o 8 10 1 3159.12 2908.79 222.71 o 10 10 1 10175.38 12334.92 491.24 o 12 10 1 11036.99 12634.38 511.33 o 14 10 1 784.59 871.73 241.17 o 16 10 1 3872.55 3998.96 392.65 o 18 10 1 163.71 -185.69 264.34 o -19 11 1 1080.42 733.09 303.57 o -17 11 1 1234.23 920.84 290.58 o -15 11 1 2208.23 2090.20 428.21 o -13 11 1 8232.30 8405.59 516.98 o -11 11 1 11002.81 10868.17 581.45 o -9 11 1 1223.02 1300.06 167.50 o -7 11 1 10006.32 9859.81 438.70 o -5 11 1 4525.66 3435.53 188.41 o -3 11 1 926.62 943.66 114.57 o -1 11 1 7287.52 7238.51 276.89 o 1 11 1 730.38 853.08 139.39 o 3 11 1 19780.28 17808.88 756.13 o 5 11 1 11132.81 10032.96 426.51 o 7 11 1 197.17 12.24 126.97 o 9 11 1 1003.95 676.60 159.07 o 11 11 1 1890.41 1461.76 205.01 o 13 11 1 2188.08 2484.47 310.24 o 15 11 1 5367.48 5930.52 469.41 o 17 11 1 1976.43 2330.02 337.18 o 19 11 1 99.57 174.71 272.48 o -20 12 1 309.14 417.34 294.50 o -18 12 1 110.61 -93.78 341.18 o -16 12 1 1406.18 1416.31 308.51 o -14 12 1 1703.30 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