data_2239753 _cell_angle_alpha 90.000 _cell_angle_beta 118.415 _cell_angle_gamma 90.000 _cell_length_a 21.5777 _cell_length_b 5.6521 _cell_length_c 13.8629 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file hb7243Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 146 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.20 _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 4 0 0 13770.08 10848.36 300.68 o 6 0 0 81909.48 65061.98 475.52 o 8 0 0 3124.67 2782.63 84.42 o 10 0 0 9662.67 8862.26 320.75 o 12 0 0 27997.67 27101.74 313.43 o 14 0 0 1521.10 1677.87 120.02 o 16 0 0 3255.89 3596.65 61.60 o 18 0 0 1218.62 1399.97 49.17 o 20 0 0 345.33 396.76 57.05 o 22 0 0 1048.05 1281.48 74.77 o 1 1 0 1339.97 1188.28 9.17 o 3 1 0 69.69 62.74 8.13 o 5 1 0 8094.66 7258.05 120.90 o 7 1 0 10614.51 10048.07 76.28 o 9 1 0 874.35 849.55 18.87 o 11 1 0 73.69 53.01 16.33 o 13 1 0 393.37 375.97 21.06 o 15 1 0 203.16 200.02 25.10 o 17 1 0 329.55 352.65 25.99 o 19 1 0 928.20 950.64 37.67 o 21 1 0 89.99 51.47 52.87 o 0 2 0 10091.25 9382.44 46.16 o 2 2 0 2387.50 2257.12 20.03 o 4 2 0 5291.87 5226.33 53.48 o 6 2 0 11678.38 11781.20 65.11 o 8 2 0 867.36 843.44 18.03 o 10 2 0 1739.25 1841.78 26.71 o 12 2 0 798.60 830.66 23.99 o 14 2 0 3.42 4.83 19.94 o 16 2 0 779.88 820.20 31.89 o 18 2 0 240.13 252.59 55.86 o 20 2 0 22.61 17.03 55.46 o 1 3 0 717.77 655.60 14.19 o 3 3 0 36.61 24.18 11.91 o 5 3 0 1282.10 1204.21 26.60 o 7 3 0 241.89 242.19 14.94 o 9 3 0 124.70 120.74 18.14 o 11 3 0 681.25 731.21 26.19 o 13 3 0 20.33 17.98 22.10 o 15 3 0 20.97 18.64 27.24 o 17 3 0 287.67 303.09 38.86 o 19 3 0 9.47 25.99 57.85 o 0 4 0 24.84 29.15 21.13 o 2 4 0 782.56 751.12 19.54 o 4 4 0 530.72 496.13 18.63 o 6 4 0 229.53 226.13 17.70 o 8 4 0 775.80 777.49 28.79 o 10 4 0 6.05 18.90 21.89 o 12 4 0 370.02 394.99 30.84 o 14 4 0 153.52 178.65 38.06 o 16 4 0 0.00 21.71 39.88 o 18 4 0 145.51 122.72 42.65 o 1 5 0 44.92 18.40 20.12 o 3 5 0 43.97 39.00 22.10 o 5 5 0 714.62 721.22 27.18 o 7 5 0 251.00 256.95 24.54 o 9 5 0 66.52 59.28 30.50 o 11 5 0 200.73 187.01 31.09 o 13 5 0 10.09 17.78 39.30 o 15 5 0 114.38 145.06 48.24 o 0 6 0 151.08 156.81 60.14 o 2 6 0 32.11 43.65 42.27 o 4 6 0 7.40 31.92 41.64 o 6 6 0 4.20 -0.43 32.58 o 8 6 0 43.94 31.11 32.10 o 10 6 0 144.76 137.22 50.20 o -23 1 1 54.50 35.25 60.73 o -21 1 1 13.36 20.36 33.45 o -19 1 1 256.01 231.29 30.49 o -17 1 1 48.69 63.34 24.56 o -15 1 1 570.63 575.84 23.81 o -13 1 1 0.02 3.55 18.76 o -11 1 1 729.24 641.43 19.81 o -9 1 1 117.95 96.41 14.66 o -7 1 1 492.46 409.52 15.37 o -5 1 1 80.92 101.27 11.08 o -3 1 1 4716.56 4041.40 51.57 o -1 1 1 4342.84 3492.36 25.43 o 1 1 1 950.08 948.53 11.51 o 3 1 1 2844.20 2307.50 22.48 o 5 1 1 789.50 698.31 15.06 o 7 1 1 11.37 9.10 12.30 o 9 1 1 223.45 228.55 15.41 o 11 1 1 9.36 27.16 17.51 o 13 1 1 29.98 16.88 19.04 o 15 1 1 1222.51 1281.64 31.45 o 17 1 1 77.86 75.08 23.65 o 19 1 1 8.40 33.32 41.03 o 21 1 1 74.19 103.94 44.00 o -22 2 1 87.87 127.74 63.52 o -20 2 1 180.94 131.62 58.15 o -18 2 1 213.92 191.46 55.56 o -16 2 1 55.29 51.32 25.57 o -14 2 1 380.21 358.00 22.74 o -12 2 1 973.95 991.01 24.82 o -10 2 1 1526.80 1499.78 39.38 o -8 2 1 4189.61 4011.09 51.90 o -6 2 1 1718.07 1628.55 25.87 o -4 2 1 638.87 604.32 12.79 o -2 2 1 1956.35 1867.32 15.24 o 0 2 1 4151.53 4021.76 20.98 o 2 2 1 2798.03 2620.94 25.31 o 4 2 1 6129.40 6169.41 50.98 o 6 2 1 737.06 717.41 14.51 o 8 2 1 830.19 863.74 29.73 o 10 2 1 597.32 619.46 19.17 o 12 2 1 447.64 482.28 21.19 o 14 2 1 99.06 75.72 26.85 o 16 2 1 566.59 574.54 39.86 o 18 2 1 54.30 66.01 55.86 o 20 2 1 40.78 81.58 45.63 o -21 3 1 17.65 70.99 63.02 o -19 3 1 7.49 26.78 58.05 o -17 3 1 0.22 3.51 36.47 o -15 3 1 70.91 78.25 27.17 o -13 3 1 242.16 236.11 22.79 o -11 3 1 529.77 551.48 21.22 o -9 3 1 825.48 800.92 19.90 o -7 3 1 1743.34 1706.35 30.26 o -5 3 1 0.04 3.15 12.11 o -3 3 1 659.74 627.70 13.99 o -1 3 1 4054.67 4028.52 47.62 o 1 3 1 842.39 932.66 16.83 o 3 3 1 71.20 75.71 13.02 o 5 3 1 1632.18 1634.21 25.78 o 7 3 1 15.20 25.77 16.71 o 9 3 1 2538.05 2562.53 62.76 o 11 3 1 434.23 426.77 25.82 o 13 3 1 86.30 61.01 22.86 o 15 3 1 150.84 117.88 24.92 o 17 3 1 9.34 16.92 36.22 o 19 3 1 5.77 29.56 39.77 o -18 4 1 1.16 4.30 42.06 o -16 4 1 35.71 22.24 42.53 o -14 4 1 53.29 62.28 37.98 o -12 4 1 163.44 170.03 28.16 o -10 4 1 775.76 801.19 32.26 o -8 4 1 584.07 602.19 24.14 o -6 4 1 8.93 15.40 15.50 o -4 4 1 233.99 210.19 16.12 o -2 4 1 70.07 66.95 15.50 o 0 4 1 254.54 228.00 17.74 o 2 4 1 2146.42 2071.36 28.03 o 4 4 1 761.08 750.52 22.85 o 6 4 1 11.36 9.48 19.32 o 8 4 1 332.67 369.98 23.32 o 10 4 1 45.66 64.90 27.05 o 12 4 1 160.09 159.46 25.57 o 14 4 1 664.98 806.75 48.19 o 16 4 1 227.85 290.95 43.24 o -15 5 1 1354.40 1521.01 101.75 o -13 5 1 108.59 144.17 42.76 o -11 5 1 392.39 377.19 46.25 o -9 5 1 2671.43 2710.64 54.10 o -7 5 1 102.08 108.18 22.91 o -5 5 1 1478.22 1446.97 30.57 o -3 5 1 3154.80 3034.09 72.58 o -1 5 1 55.02 76.24 25.86 o 1 5 1 831.40 852.65 24.54 o 3 5 1 1576.54 1633.24 29.70 o 5 5 1 47.90 57.43 21.49 o 7 5 1 1215.31 1249.67 38.12 o 9 5 1 509.54 574.93 38.87 o 11 5 1 206.33 189.49 42.32 o 13 5 1 262.68 228.56 47.23 o -10 6 1 54.04 56.27 44.81 o -8 6 1 44.75 49.09 25.10 o -6 6 1 13.20 14.51 30.39 o -4 6 1 41.55 25.67 42.25 o -2 6 1 113.17 152.99 42.90 o 0 6 1 223.08 209.62 44.75 o 2 6 1 306.64 353.48 37.21 o 4 6 1 38.58 133.37 42.25 o 6 6 1 9.03 3.00 33.75 o 8 6 1 137.72 158.10 37.27 o 10 6 1 32.32 70.20 35.03 o -24 0 2 838.43 920.96 69.40 o -22 0 2 1.36 7.87 49.18 o -20 0 2 881.70 958.70 60.14 o -18 0 2 5290.26 5476.00 98.67 o -16 0 2 256.32 239.42 26.92 o -14 0 2 242.24 218.71 24.99 o -12 0 2 6270.85 5428.29 233.97 o -10 0 2 77.82 82.84 23.84 o -8 0 2 10031.25 9105.59 82.44 o -6 0 2 44189.37 40421.84 146.86 o -4 0 2 0.00 4.56 9.53 o 0 0 2 2877.31 3625.12 48.29 o 2 0 2 10448.09 10612.61 202.31 o 4 0 2 18793.34 18341.48 282.61 o 6 0 2 12404.54 12257.00 43.55 o 8 0 2 4497.99 4666.86 49.77 o 10 0 2 1971.89 1936.32 26.45 o 12 0 2 378.18 335.15 34.92 o 14 0 2 2318.80 2549.64 55.09 o 16 0 2 1783.08 1904.38 90.35 o 18 0 2 1303.86 1407.64 169.06 o 20 0 2 458.63 541.75 45.01 o -23 1 2 23.21 -1.05 36.45 o -21 1 2 22.63 40.21 34.26 o -19 1 2 15.95 20.62 27.84 o -17 1 2 62.57 54.05 26.50 o -15 1 2 37.40 38.67 19.73 o -13 1 2 744.58 734.03 22.66 o -11 1 2 667.83 624.59 18.87 o -9 1 2 72.70 50.98 13.61 o -7 1 2 3727.02 3402.09 62.69 o -5 1 2 2191.69 2072.66 37.23 o -3 1 2 2139.97 1971.67 41.14 o -1 1 2 1293.11 1253.75 32.91 o 1 1 2 6756.30 6989.99 81.26 o 3 1 2 390.67 371.07 15.55 o 5 1 2 2161.61 2063.64 40.44 o 7 1 2 297.24 305.55 15.04 o 9 1 2 3.50 7.72 15.10 o 11 1 2 815.12 802.35 23.16 o 13 1 2 324.98 345.54 24.46 o 15 1 2 2.49 22.82 23.35 o 17 1 2 4.65 21.12 31.21 o 19 1 2 0.12 -4.56 32.91 o 21 1 2 7.67 6.15 43.37 o -22 2 2 16.72 16.13 59.34 o -20 2 2 485.96 441.27 62.03 o -18 2 2 67.00 66.63 27.87 o -16 2 2 566.15 585.94 31.33 o -14 2 2 2308.90 2326.90 37.26 o -12 2 2 726.80 673.48 23.21 o -10 2 2 1617.11 1660.25 33.10 o -8 2 2 2021.77 1886.17 31.07 o -6 2 2 14.95 21.60 10.45 o -4 2 2 3707.81 3497.73 35.24 o -2 2 2 5207.33 5183.55 43.73 o 0 2 2 928.03 1005.48 13.31 o 2 2 2 1144.79 1123.92 17.65 o 4 2 2 712.84 719.46 16.51 o 6 2 2 0.42 8.65 9.63 o 8 2 2 205.71 197.91 14.65 o 10 2 2 797.87 826.48 26.13 o 12 2 2 440.71 435.27 25.23 o 14 2 2 3.77 -13.06 33.89 o 16 2 2 35.57 26.62 35.20 o 18 2 2 75.35 53.40 42.91 o 20 2 2 12.40 30.43 48.13 o -21 3 2 146.06 121.27 59.44 o -19 3 2 6.39 7.93 37.71 o -17 3 2 48.14 74.24 36.32 o -15 3 2 94.58 123.45 34.72 o -13 3 2 149.84 148.21 18.73 o -11 3 2 942.62 887.62 20.51 o -9 3 2 621.47 624.31 18.70 o -7 3 2 107.88 103.82 13.52 o -5 3 2 1615.24 1565.81 19.97 o -3 3 2 175.23 181.55 12.17 o -1 3 2 699.48 646.38 14.44 o 1 3 2 2132.56 2200.54 30.62 o 3 3 2 571.48 579.90 18.97 o 5 3 2 74.06 61.96 17.31 o 7 3 2 325.00 307.85 19.97 o 9 3 2 63.54 55.92 22.51 o 11 3 2 92.74 71.84 23.55 o 13 3 2 96.18 81.29 24.51 o 15 3 2 258.21 177.34 31.84 o 17 3 2 7.13 -7.55 41.02 o 19 3 2 2.56 15.14 39.88 o -18 4 2 0.01 14.08 40.57 o -16 4 2 796.84 914.18 107.43 o -14 4 2 16.68 22.07 38.15 o -12 4 2 39.65 64.50 28.54 o -10 4 2 3059.67 3074.33 45.22 o -8 4 2 9.19 23.29 19.35 o -6 4 2 576.03 570.97 22.22 o -4 4 2 1394.30 1304.30 24.98 o -2 4 2 324.65 308.73 16.49 o 0 4 2 503.35 491.28 19.83 o 2 4 2 964.68 981.46 31.19 o 4 4 2 95.32 86.38 19.82 o 6 4 2 2149.19 2211.50 55.25 o 8 4 2 25.75 26.67 23.58 o 10 4 2 258.01 269.18 26.26 o 12 4 2 439.17 442.07 32.16 o 14 4 2 0.19 -18.74 26.32 o 16 4 2 24.22 40.62 63.32 o -15 5 2 398.87 500.40 49.87 o -13 5 2 258.46 282.04 46.30 o -11 5 2 548.08 604.13 36.32 o -9 5 2 1226.05 1312.66 40.93 o -7 5 2 22.23 32.09 21.27 o -5 5 2 727.44 722.57 30.44 o -3 5 2 1623.19 1810.28 47.57 o -1 5 2 967.90 1022.84 31.35 o 1 5 2 976.89 1008.99 30.82 o 3 5 2 1219.35 1348.92 33.23 o 5 5 2 43.40 17.71 23.20 o 7 5 2 437.07 496.02 29.31 o 9 5 2 502.49 586.64 37.99 o 11 5 2 290.81 337.64 35.40 o 13 5 2 436.12 478.41 51.30 o -12 6 2 28.08 27.76 43.86 o -10 6 2 4.96 26.17 34.00 o -8 6 2 12.04 16.51 32.05 o -6 6 2 0.44 11.52 31.18 o -4 6 2 40.23 51.14 31.90 o -2 6 2 315.83 346.82 38.67 o 0 6 2 141.61 146.48 35.34 o 2 6 2 16.58 17.60 34.83 o 4 6 2 62.01 78.19 32.54 o 6 6 2 0.92 -5.28 39.57 o 8 6 2 157.76 126.02 43.38 o -23 1 3 70.55 102.89 35.37 o -21 1 3 1.74 26.49 33.76 o -19 1 3 64.59 60.27 28.40 o -17 1 3 1258.79 1248.44 55.27 o -15 1 3 75.99 90.65 25.69 o -13 1 3 177.58 148.89 17.70 o -11 1 3 500.44 467.18 16.88 o -9 1 3 5.73 1.70 9.43 o -7 1 3 2909.24 2706.61 41.10 o -5 1 3 5838.62 5172.41 83.41 o -3 1 3 894.64 893.97 25.04 o -1 1 3 11860.26 13284.95 303.93 o 1 1 3 239.45 291.71 12.86 o 3 1 3 317.21 304.63 11.53 o 5 1 3 3577.86 3620.01 27.53 o 7 1 3 2.57 16.55 13.71 o 9 1 3 3.78 12.22 15.92 o 11 1 3 800.84 860.99 42.15 o 13 1 3 236.77 258.75 24.98 o 15 1 3 256.45 267.28 32.95 o 17 1 3 0.33 26.39 32.93 o 19 1 3 1.32 13.78 35.59 o -22 2 3 164.80 209.18 58.64 o -20 2 3 481.71 481.67 33.70 o -18 2 3 484.50 459.58 32.57 o -16 2 3 9.62 -0.59 28.07 o -14 2 3 1599.71 1591.80 49.46 o -12 2 3 3556.75 3382.56 73.31 o -10 2 3 2292.93 2317.89 24.18 o -8 2 3 5441.19 5267.66 47.77 o -6 2 3 6268.79 5854.12 85.28 o -4 2 3 1048.42 929.71 16.57 o -2 2 3 8039.50 8150.89 87.39 o 0 2 3 12430.83 13029.02 51.28 o 2 2 3 1674.70 1828.45 21.49 o 4 2 3 5755.39 5919.17 47.44 o 6 2 3 4052.33 4241.43 41.91 o 8 2 3 614.52 658.41 23.93 o 10 2 3 1665.60 1696.05 40.41 o 12 2 3 1544.06 1527.39 41.08 o 14 2 3 109.76 64.03 29.13 o 16 2 3 380.97 371.25 35.08 o 18 2 3 337.11 375.41 32.48 o -21 3 3 11.46 -19.95 39.29 o -19 3 3 469.74 481.18 44.47 o -17 3 3 242.64 228.43 39.97 o -15 3 3 80.29 36.19 30.45 o -13 3 3 583.45 591.09 27.96 o -11 3 3 38.36 36.39 18.04 o -9 3 3 65.31 64.99 14.31 o -7 3 3 327.76 290.13 13.75 o -5 3 3 3643.06 3386.98 70.69 o -3 3 3 418.24 396.92 12.84 o -1 3 3 0.39 1.58 13.66 o 1 3 3 682.13 710.42 21.91 o 3 3 3 52.68 55.93 17.02 o 5 3 3 8.26 12.00 17.92 o 7 3 3 2889.59 2936.56 46.17 o 9 3 3 547.76 561.55 26.87 o 11 3 3 65.65 66.39 24.32 o 13 3 3 174.46 152.88 32.17 o 15 3 3 0.23 -23.42 29.63 o 17 3 3 116.09 85.14 43.32 o -20 4 3 24.84 14.19 43.75 o -18 4 3 196.02 252.04 41.90 o -16 4 3 122.12 125.50 40.16 o -14 4 3 22.73 30.97 29.51 o -12 4 3 68.45 94.23 27.58 o -10 4 3 17.71 7.63 21.42 o -8 4 3 700.50 683.88 24.98 o -6 4 3 961.27 882.33 38.28 o -4 4 3 219.40 193.87 19.68 o -2 4 3 420.90 375.63 20.43 o 0 4 3 239.23 242.46 23.10 o 2 4 3 163.91 153.81 22.43 o 4 4 3 928.57 948.59 33.05 o 6 4 3 800.10 854.13 30.80 o 8 4 3 63.84 61.19 25.61 o 10 4 3 61.98 52.26 24.59 o 12 4 3 76.12 93.88 27.09 o 14 4 3 20.03 33.21 31.38 o -17 5 3 51.36 20.86 44.58 o -15 5 3 198.45 193.04 45.39 o -13 5 3 144.70 123.96 32.26 o -11 5 3 225.28 216.48 33.54 o -9 5 3 518.76 471.23 32.00 o -7 5 3 217.74 184.96 26.07 o -5 5 3 476.75 496.03 33.16 o -3 5 3 318.93 256.89 26.09 o -1 5 3 5.73 3.17 24.39 o 1 5 3 1155.81 1151.19 33.18 o 3 5 3 589.43 536.51 28.82 o 5 5 3 535.49 512.30 33.84 o 7 5 3 820.76 866.99 33.83 o 9 5 3 239.23 244.31 28.95 o 11 5 3 0.91 6.40 32.65 o -12 6 3 0.23 11.63 40.89 o -10 6 3 6.49 1.19 39.98 o -8 6 3 2.37 0.27 32.35 o -6 6 3 37.10 34.19 31.62 o -4 6 3 18.20 17.06 30.60 o -2 6 3 253.88 221.52 28.81 o 0 6 3 17.78 28.17 26.91 o 2 6 3 69.02 49.21 32.95 o 4 6 3 0.03 14.62 42.40 o 6 6 3 9.47 19.67 44.88 o 8 6 3 4.56 34.97 52.77 o -24 0 4 204.09 178.52 56.15 o -22 0 4 2.85 44.50 48.69 o -20 0 4 342.04 371.97 49.78 o -18 0 4 107.73 85.42 39.22 o -16 0 4 255.49 249.38 38.07 o -14 0 4 1699.57 1689.99 132.92 o -12 0 4 521.24 619.58 42.91 o -10 0 4 4092.16 3977.77 68.90 o -8 0 4 633.57 608.38 26.24 o -6 0 4 631.76 807.28 43.15 o -4 0 4 11062.54 13423.56 200.52 o -2 0 4 38189.00 47933.13 109.29 o 0 0 4 298.67 220.96 23.66 o 2 0 4 2393.50 2358.17 61.03 o 4 0 4 722.67 726.30 48.39 o 6 0 4 9.44 -1.29 22.70 o 8 0 4 0.93 5.04 27.12 o 10 0 4 1485.85 1490.33 44.50 o 12 0 4 403.71 410.00 54.66 o 14 0 4 271.08 230.61 61.13 o 16 0 4 87.90 42.51 64.12 o 18 0 4 69.13 96.08 64.02 o -25 1 4 112.01 125.42 38.90 o -23 1 4 38.86 28.93 35.81 o -21 1 4 205.23 179.87 37.81 o -19 1 4 25.51 40.44 28.76 o -17 1 4 8.04 8.54 27.65 o -15 1 4 39.93 27.19 27.10 o -13 1 4 2264.49 2131.08 38.60 o -11 1 4 31.13 21.69 17.97 o -9 1 4 723.62 689.10 20.65 o -7 1 4 1.90 9.92 13.28 o -5 1 4 816.20 848.74 23.41 o -3 1 4 1659.81 1807.97 26.70 o -1 1 4 3281.97 3819.60 80.20 o 1 1 4 2066.95 2247.39 23.48 o 3 1 4 0.00 8.95 15.63 o 5 1 4 596.27 574.36 15.63 o 7 1 4 739.13 704.55 20.91 o 9 1 4 411.33 398.79 22.61 o 11 1 4 72.61 102.23 29.37 o 13 1 4 200.06 193.77 31.17 o 15 1 4 3.14 5.01 31.00 o 17 1 4 238.54 214.92 35.69 o 19 1 4 12.80 38.30 34.81 o -24 2 4 0.97 4.58 63.32 o -22 2 4 101.45 83.33 32.64 o -20 2 4 6.55 17.12 29.32 o -18 2 4 182.65 172.33 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