data_2240175 _cell_angle_alpha 90.000 _cell_angle_beta 93.969 _cell_angle_gamma 90.000 _cell_length_a 6.7060 _cell_length_b 12.1364 _cell_length_c 40.6017 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file su5011Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.34 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 633.60 548.05 20.85 o 4 0 0 143.78 210.62 24.47 o 6 0 0 9343.10 8476.65 157.60 o 8 0 0 207.71 164.17 67.86 o 1 1 0 1.83 -0.22 6.43 o 2 1 0 181.15 187.70 10.24 o 3 1 0 995.54 961.76 17.35 o 4 1 0 713.01 789.92 19.17 o 5 1 0 14.10 12.54 21.99 o 6 1 0 65.74 39.73 42.16 o 7 1 0 74.44 33.99 43.07 o 8 1 0 0.82 18.16 48.28 o 0 2 0 54.43 14.09 9.10 o 1 2 0 2.25 2.14 6.84 o 2 2 0 7.31 17.95 10.01 o 3 2 0 27057.07 26890.30 124.23 o 4 2 0 129.59 89.48 13.54 o 5 2 0 33.69 51.22 22.98 o 6 2 0 528.90 344.54 45.66 o 7 2 0 6.74 4.30 42.86 o 8 2 0 128.85 119.90 47.99 o 1 3 0 894.02 701.20 12.17 o 2 3 0 16.01 1.91 10.26 o 3 3 0 2.54 5.48 11.44 o 4 3 0 15.23 41.55 12.71 o 5 3 0 26.64 40.82 23.45 o 6 3 0 526.32 507.70 47.11 o 7 3 0 2374.84 2453.92 167.82 o 8 3 0 51.32 37.32 44.89 o 0 4 0 384.77 453.57 22.23 o 1 4 0 312.23 385.68 10.57 o 2 4 0 1610.24 1401.00 17.53 o 3 4 0 6182.17 6132.32 49.62 o 4 4 0 0.13 13.01 14.05 o 5 4 0 764.89 746.20 28.68 o 6 4 0 2648.96 2892.25 71.40 o 7 4 0 16.66 51.30 40.72 o 1 5 0 4829.59 4422.04 25.35 o 2 5 0 628.38 725.63 16.99 o 3 5 0 8.83 9.31 13.04 o 4 5 0 119.79 157.73 16.08 o 5 5 0 14.78 3.89 26.50 o 6 5 0 1.61 12.15 33.21 o 7 5 0 327.55 389.96 45.50 o 0 6 0 1453.82 1636.40 38.75 o 1 6 0 15.14 4.44 7.58 o 2 6 0 11.94 12.69 11.38 o 3 6 0 3708.23 3490.94 38.04 o 4 6 0 106.27 99.21 20.77 o 5 6 0 227.55 229.78 31.61 o 6 6 0 96.44 88.37 26.70 o 7 6 0 137.28 112.33 39.29 o 1 7 0 3176.69 2985.89 28.64 o 2 7 0 2000.20 2008.50 23.42 o 3 7 0 341.04 320.95 18.23 o 4 7 0 5111.39 4708.80 49.31 o 5 7 0 3.75 14.14 26.53 o 6 7 0 7.00 9.91 33.33 o 7 7 0 596.92 618.53 56.34 o 0 8 0 617.47 581.16 36.48 o 1 8 0 733.04 849.35 28.87 o 2 8 0 6.30 10.30 15.88 o 3 8 0 155.09 199.39 20.86 o 4 8 0 214.33 281.77 24.62 o 5 8 0 117.59 206.32 62.26 o 6 8 0 463.17 744.86 69.74 o 1 9 0 133.30 140.48 24.74 o 2 9 0 183.78 151.97 25.67 o 3 9 0 108.28 119.64 26.89 o 4 9 0 493.46 530.38 35.01 o 5 9 0 24.48 35.77 28.06 o 6 9 0 83.86 130.49 34.58 o 0 10 0 29.73 111.65 37.67 o 1 10 0 285.99 307.90 28.96 o 2 10 0 55.57 69.67 25.62 o 3 10 0 255.76 240.67 29.01 o 4 10 0 231.25 182.14 30.28 o 5 10 0 4.44 65.67 45.00 o 6 10 0 3.77 43.19 44.91 o 1 11 0 5794.58 5491.00 62.22 o 2 11 0 0.28 14.43 26.30 o 3 11 0 145.80 121.06 27.96 o 4 11 0 292.20 315.24 44.84 o 5 11 0 4.85 14.31 42.45 o 0 12 0 1254.71 1357.37 156.14 o 1 12 0 92.90 80.26 27.06 o 2 12 0 10.59 36.88 26.79 o 3 12 0 146.35 175.98 32.72 o 4 12 0 223.82 185.91 43.24 o 1 13 0 8.76 18.00 27.11 o 2 13 0 17.41 16.57 27.07 o 3 13 0 320.03 333.66 31.27 o 4 13 0 17.06 -3.89 61.78 o 0 14 0 83.91 163.88 47.79 o 1 14 0 163.68 159.22 28.94 o 2 14 0 5.60 37.76 34.73 o -7 0 1 272.83 226.19 64.45 o -5 0 1 18.35 65.91 54.48 o -3 0 1 104.06 69.56 18.52 o -1 0 1 161.28 257.80 14.59 o 1 0 1 37.44 36.24 12.16 o 3 0 1 270.90 324.66 22.67 o 5 0 1 2501.75 2559.60 49.54 o 7 0 1 888.19 1083.75 82.94 o -8 1 1 139.06 97.86 46.95 o -7 1 1 201.62 104.95 44.07 o -6 1 1 82.91 77.43 42.23 o -5 1 1 62.69 118.70 22.35 o -4 1 1 8094.08 8275.36 47.25 o -3 1 1 893.82 1023.75 17.16 o -2 1 1 2081.47 2105.21 17.86 o -1 1 1 3955.65 4786.11 21.89 o 1 1 1 28.82 16.41 5.40 o 2 1 1 29501.97 27908.96 118.44 o 3 1 1 291.92 308.45 13.74 o 4 1 1 865.44 1017.12 20.71 o 5 1 1 950.35 929.24 28.44 o 6 1 1 23.42 18.75 42.80 o 7 1 1 2.48 9.63 43.85 o 8 1 1 503.36 399.79 51.94 o -8 2 1 47.11 63.31 46.23 o -7 2 1 136.42 127.89 44.65 o -6 2 1 27.02 15.37 40.76 o -5 2 1 185.71 154.95 23.82 o -4 2 1 311.07 349.03 14.77 o -3 2 1 703.84 864.57 16.87 o -2 2 1 2706.22 2871.57 21.33 o -1 2 1 198.58 188.92 7.71 o 0 2 1 26.83 53.26 6.71 o 1 2 1 1171.76 973.36 12.05 o 2 2 1 1511.32 1337.95 17.38 o 3 2 1 1234.18 1416.88 18.67 o 4 2 1 33.91 24.12 13.53 o 5 2 1 1036.41 979.78 29.91 o 6 2 1 74.23 58.88 42.28 o 7 2 1 239.44 137.87 43.65 o 8 2 1 127.90 117.83 46.79 o -8 3 1 18.29 39.68 45.33 o -7 3 1 3798.62 3737.35 87.47 o -6 3 1 127.44 116.36 41.91 o -5 3 1 428.86 400.11 24.29 o -4 3 1 1.22 21.77 12.47 o -3 3 1 163.27 130.22 12.22 o -2 3 1 1170.15 1220.58 16.56 o -1 3 1 3740.75 2409.76 20.44 o 0 3 1 1302.65 1325.61 17.16 o 1 3 1 435.13 447.05 9.88 o 2 3 1 974.00 771.49 14.68 o 3 3 1 276.91 275.69 13.79 o 4 3 1 2.16 14.83 12.84 o 5 3 1 5872.01 5614.41 52.57 o 6 3 1 118.11 77.12 40.18 o 7 3 1 1666.57 1602.25 66.04 o 8 3 1 13.31 -30.24 43.11 o -7 4 1 153.74 221.95 45.88 o -6 4 1 307.42 454.59 121.97 o -5 4 1 4830.52 4946.16 51.69 o -4 4 1 58.65 70.39 14.19 o -3 4 1 622.53 691.98 17.28 o -2 4 1 8607.00 9020.56 42.08 o -1 4 1 2415.14 2412.55 18.09 o 0 4 1 586.20 671.34 17.18 o 1 4 1 7231.64 7197.64 30.09 o 2 4 1 1398.59 1260.57 16.77 o 3 4 1 1396.57 1414.96 21.54 o 4 4 1 0.00 1.95 14.22 o 5 4 1 184.18 258.87 28.99 o 6 4 1 1538.13 1645.28 59.80 o 7 4 1 8.38 6.96 41.26 o -7 5 1 337.95 386.71 45.67 o -6 5 1 40.63 42.88 33.59 o -5 5 1 35.14 30.20 21.42 o -4 5 1 589.48 685.95 20.26 o -3 5 1 75.57 63.16 17.21 o -2 5 1 1095.95 1162.61 19.57 o -1 5 1 10717.18 10346.86 35.92 o 0 5 1 30.59 38.13 14.19 o 1 5 1 289.22 219.80 9.33 o 2 5 1 899.81 922.10 20.40 o 3 5 1 75.32 47.84 13.47 o 4 5 1 28.31 15.65 15.14 o 5 5 1 8.67 35.12 26.60 o 6 5 1 373.24 320.80 35.65 o 7 5 1 52.62 69.20 39.95 o -7 6 1 3.90 30.57 39.26 o -6 6 1 71.84 106.03 30.73 o -5 6 1 2390.41 2178.92 49.28 o -4 6 1 0.00 14.52 20.73 o -3 6 1 1146.71 1151.60 29.63 o -2 6 1 1267.62 1387.25 19.81 o -1 6 1 440.29 428.99 11.27 o 0 6 1 1075.40 1188.66 24.95 o 1 6 1 1785.07 1884.20 23.00 o 2 6 1 390.12 371.94 13.95 o 3 6 1 2148.08 2190.30 31.45 o 4 6 1 119.91 119.24 20.50 o 5 6 1 9.71 3.61 27.44 o 6 6 1 21.19 11.90 26.53 o 7 6 1 118.99 111.62 39.85 o -7 7 1 182.00 314.00 50.34 o -6 7 1 14.32 44.34 34.23 o -5 7 1 36.66 23.74 26.73 o -4 7 1 966.22 978.97 30.48 o -3 7 1 6.29 17.32 15.83 o -2 7 1 18.15 23.90 12.12 o -1 7 1 1113.12 1176.31 21.08 o 0 7 1 94.37 75.64 19.36 o 1 7 1 241.06 284.73 14.94 o 2 7 1 1450.58 1476.34 26.79 o 3 7 1 367.25 316.37 17.09 o 4 7 1 161.59 185.25 24.96 o 5 7 1 177.11 276.65 42.19 o 6 7 1 295.33 330.88 38.85 o 7 7 1 15.44 88.87 80.87 o -6 8 1 213.71 310.49 38.77 o -5 8 1 1801.86 1629.76 57.65 o -4 8 1 50.87 58.79 22.48 o -3 8 1 233.45 302.51 23.23 o -2 8 1 115.28 147.19 17.31 o -1 8 1 275.30 293.50 24.75 o 0 8 1 319.48 277.68 23.20 o 1 8 1 2941.37 2719.10 45.88 o 2 8 1 209.62 193.72 17.93 o 3 8 1 362.23 361.75 22.34 o 4 8 1 121.41 174.89 23.98 o 5 8 1 68.00 93.61 39.71 o 6 8 1 5020.82 4959.76 78.34 o -6 9 1 0.28 9.15 38.56 o -5 9 1 1.58 39.51 41.51 o -4 9 1 9.08 30.77 28.84 o -3 9 1 0.48 0.84 25.90 o -2 9 1 398.78 446.24 28.15 o -1 9 1 23.08 29.57 23.32 o 0 9 1 79.82 78.31 24.06 o 1 9 1 3.25 17.18 23.00 o 2 9 1 126.42 112.53 25.35 o 3 9 1 120.42 135.11 26.33 o 4 9 1 197.82 160.65 24.29 o 5 9 1 65.57 61.04 29.44 o 6 9 1 619.47 608.34 43.70 o -6 10 1 101.93 119.10 46.49 o -5 10 1 1888.80 1723.44 64.90 o -4 10 1 396.60 351.63 33.92 o -3 10 1 65.49 56.36 25.95 o -2 10 1 105.17 113.79 26.72 o -1 10 1 292.96 241.55 28.06 o 0 10 1 3692.04 3481.49 48.62 o 1 10 1 1419.26 1402.25 36.58 o 2 10 1 319.37 322.20 28.25 o 3 10 1 251.13 297.69 28.95 o 4 10 1 97.03 41.57 28.46 o 5 10 1 243.49 247.34 45.48 o 6 10 1 130.14 112.90 38.92 o -5 11 1 147.63 115.28 68.34 o -4 11 1 1.87 11.60 29.78 o -3 11 1 16.35 68.90 27.91 o -2 11 1 661.54 694.52 32.86 o -1 11 1 678.01 868.41 36.67 o 0 11 1 6.63 9.17 26.16 o 1 11 1 50.26 174.90 31.13 o 2 11 1 3.73 17.80 26.47 o 3 11 1 48.16 45.30 26.43 o 4 11 1 6.81 20.37 40.80 o 5 11 1 66.88 57.98 42.32 o -4 12 1 25.33 48.16 65.91 o -3 12 1 71.88 79.39 27.02 o -2 12 1 0.74 9.51 25.99 o -1 12 1 25.19 27.17 27.50 o 0 12 1 2383.26 2422.38 47.65 o 1 12 1 28.97 23.73 26.94 o 2 12 1 357.24 347.28 30.65 o 3 12 1 1693.14 1551.39 50.90 o 4 12 1 87.00 82.03 42.10 o -4 13 1 0.03 24.56 62.75 o -3 13 1 5.54 42.24 32.19 o -2 13 1 2.57 24.59 27.04 o -1 13 1 31.56 29.49 27.94 o 0 13 1 14.37 20.98 27.12 o 1 13 1 147.70 116.61 28.10 o 2 13 1 53.37 34.58 26.70 o 3 13 1 263.64 255.31 30.27 o 4 13 1 12.75 21.89 62.75 o -2 14 1 269.07 303.11 38.31 o -1 14 1 63.78 59.13 27.82 o 0 14 1 265.86 233.05 30.59 o 1 14 1 103.20 109.56 29.34 o 2 14 1 474.77 440.42 34.32 o -8 0 2 2.09 -36.72 62.75 o -6 0 2 1834.25 2001.14 93.15 o -4 0 2 1312.60 1207.73 32.37 o -2 0 2 129458.38 118417.73 1123.03 o 2 0 2 257.66 331.86 20.52 o 4 0 2 2924.26 2699.77 47.08 o 6 0 2 221.00 212.32 64.21 o 8 0 2 42.82 60.56 69.80 o -8 1 2 78.27 137.14 49.62 o -7 1 2 0.55 9.95 42.13 o -6 1 2 74.05 29.18 41.84 o -5 1 2 1761.89 1601.40 41.94 o -4 1 2 6.99 35.25 13.51 o -3 1 2 105.79 149.91 11.34 o -2 1 2 3902.77 3799.96 24.37 o -1 1 2 425.78 463.02 9.81 o 1 1 2 3249.33 2848.78 15.37 o 2 1 2 580.87 651.58 12.75 o 3 1 2 68.20 143.77 13.45 o 4 1 2 3189.10 3068.56 30.16 o 5 1 2 139.29 100.70 22.48 o 6 1 2 96.46 137.32 45.10 o 7 1 2 318.92 244.03 46.33 o 8 1 2 60.30 67.86 47.47 o -8 2 2 608.28 628.73 56.45 o -7 2 2 106.73 94.37 45.30 o -6 2 2 91.71 95.60 42.65 o -5 2 2 588.57 408.98 25.34 o -4 2 2 916.48 970.87 17.88 o -3 2 2 1531.16 1704.33 19.93 o -2 2 2 31065.21 32851.05 131.70 o -1 2 2 0.99 5.56 8.85 o 0 2 2 127.36 130.71 7.33 o 1 2 2 26071.30 22672.22 65.02 o 2 2 2 1528.15 1558.37 17.34 o 3 2 2 145.42 140.38 12.64 o 4 2 2 4148.67 4989.24 36.75 o 5 2 2 642.73 692.58 35.07 o 6 2 2 443.02 335.64 46.25 o 7 2 2 30.11 97.27 45.04 o 8 2 2 132.07 197.51 48.58 o -8 3 2 78.73 64.98 44.77 o -7 3 2 98.85 304.69 49.62 o -6 3 2 217.33 248.91 42.66 o -5 3 2 160.74 150.88 24.12 o -4 3 2 5.96 12.87 12.35 o -3 3 2 168.35 161.52 11.83 o -2 3 2 3096.93 3075.81 23.17 o -1 3 2 23.51 2.41 8.38 o 0 3 2 443.01 429.72 12.86 o 1 3 2 4242.79 3800.44 19.65 o 2 3 2 1.34 19.01 9.70 o 3 3 2 41.19 25.37 11.90 o 4 3 2 349.05 306.27 15.69 o 5 3 2 599.20 627.42 34.91 o 6 3 2 265.99 241.76 40.92 o 7 3 2 0.29 21.61 43.21 o 8 3 2 12.24 -23.71 43.32 o -7 4 2 275.81 279.94 45.50 o -6 4 2 1009.67 977.70 44.02 o -5 4 2 10481.41 10418.13 122.25 o -4 4 2 428.42 378.05 16.33 o -3 4 2 2.15 17.55 12.06 o -2 4 2 21549.92 21627.75 70.39 o -1 4 2 683.37 645.09 12.17 o 0 4 2 936.05 1066.89 19.34 o 1 4 2 25521.87 24564.97 62.11 o 2 4 2 20.04 25.69 10.38 o 3 4 2 0.64 9.06 12.48 o 4 4 2 13.35 20.69 14.05 o 5 4 2 1838.59 1893.00 45.21 o 6 4 2 474.07 460.55 44.32 o 7 4 2 490.33 606.46 51.38 o -7 5 2 0.00 1.38 39.62 o -6 5 2 20.89 40.77 32.65 o -5 5 2 197.57 163.87 24.90 o -4 5 2 304.28 362.48 24.04 o -3 5 2 908.73 990.22 24.52 o -2 5 2 183.05 194.95 13.66 o -1 5 2 3750.53 3481.83 22.19 o 0 5 2 1.51 7.31 14.19 o 1 5 2 52.83 45.83 7.11 o 2 5 2 0.12 10.95 10.32 o 3 5 2 108.86 83.96 13.83 o 4 5 2 13.95 25.74 15.11 o 5 5 2 394.17 496.81 30.31 o 6 5 2 230.12 195.00 29.42 o 7 5 2 20.34 1.49 37.98 o -7 6 2 8.56 29.21 33.80 o -6 6 2 109.88 122.76 31.96 o -5 6 2 282.71 268.20 27.93 o -4 6 2 76.98 79.58 21.25 o -3 6 2 762.99 805.97 23.87 o -2 6 2 473.12 623.54 15.81 o -1 6 2 271.29 241.01 10.47 o 0 6 2 8.51 12.97 16.50 o 1 6 2 653.26 796.54 17.80 o 2 6 2 8.00 19.28 11.23 o 3 6 2 67.24 62.93 15.77 o 4 6 2 45.25 87.61 16.20 o 5 6 2 170.80 145.02 26.32 o 6 6 2 0.29 14.35 26.56 o 7 6 2 97.37 137.40 40.12 o -7 7 2 25.13 53.61 45.45 o -6 7 2 923.61 849.75 43.13 o -5 7 2 44.36 42.30 27.25 o -4 7 2 686.10 707.03 26.99 o -3 7 2 2071.11 1960.24 28.73 o -2 7 2 356.97 447.74 15.64 o -1 7 2 1117.11 932.13 15.04 o 0 7 2 169.35 135.24 19.28 o 1 7 2 886.89 839.27 25.39 o 2 7 2 5778.08 5676.84 43.01 o 3 7 2 360.14 367.89 21.55 o 4 7 2 254.94 289.61 28.31 o 5 7 2 2799.82 2575.15 68.44 o 6 7 2 544.74 526.95 41.76 o 7 7 2 134.58 152.01 64.21 o -6 8 2 328.21 354.95 45.97 o -5 8 2 75.53 195.01 116.26 o -4 8 2 17.88 35.59 22.03 o -3 8 2 40.07 63.21 20.75 o -2 8 2 129.45 130.11 16.35 o -1 8 2 528.94 545.00 26.89 o 0 8 2 215.70 166.99 22.77 o 1 8 2 591.37 631.83 27.87 o 2 8 2 358.99 379.47 19.97 o 3 8 2 441.71 485.62 22.79 o 4 8 2 576.68 645.09 28.88 o 5 8 2 272.98 296.96 41.42 o 6 8 2 216.86 413.55 43.62 o -6 9 2 245.02 259.26 73.69 o -5 9 2 50.22 51.14 40.55 o -4 9 2 108.59 135.17 30.28 o -3 9 2 2.44 -7.51 28.51 o -2 9 2 7.67 11.27 24.66 o -1 9 2 162.76 193.69 25.47 o 0 9 2 27.21 25.65 23.83 o 1 9 2 165.36 164.63 24.77 o 2 9 2 172.42 175.86 26.46 o 3 9 2 161.37 140.72 26.34 o 4 9 2 88.36 93.67 22.57 o 5 9 2 1.93 20.03 29.74 o 6 9 2 1.56 66.04 35.74 o -6 10 2 235.79 195.06 77.10 o -5 10 2 56.31 112.90 43.25 o -4 10 2 191.22 168.37 32.12 o -3 10 2 16.85 19.30 27.79 o -2 10 2 18.98 13.76 25.57 o -1 10 2 21.38 25.95 24.65 o 0 10 2 518.59 535.63 31.68 o 1 10 2 554.24 558.96 31.34 o 2 10 2 28.49 30.92 25.92 o 3 10 2 11.78 24.22 25.67 o 4 10 2 33.34 85.46 41.98 o 5 10 2 35.26 53.82 43.24 o 6 10 2 59.19 87.95 39.84 o -5 11 2 30.64 8.51 64.21 o -4 11 2 14.61 10.98 29.91 o -3 11 2 2943.09 2596.57 54.63 o -2 11 2 50.12 78.97 25.94 o -1 11 2 4823.87 4666.38 58.55 o 0 11 2 126.09 131.20 27.58 o 1 11 2 760.59 746.03 33.22 o 2 11 2 439.19 395.35 29.21 o 3 11 2 37.46 14.21 25.92 o 4 11 2 25.80 35.47 39.13 o 5 11 2 60.17 59.07 42.00 o -4 12 2 54.58 47.79 38.60 o -3 12 2 3.29 21.68 29.30 o -2 12 2 57.10 51.68 26.20 o -1 12 2 13.44 25.90 26.68 o 0 12 2 251.04 314.41 33.75 o 1 12 2 63.80 67.89 27.39 o 2 12 2 63.97 61.67 27.13 o 3 12 2 43.23 128.27 29.83 o 4 12 2 39.71 78.55 79.17 o -4 13 2 15.88 24.08 67.61 o -3 13 2 52.80 54.72 40.19 o -2 13 2 25.29 42.30 33.32 o -1 13 2 74.77 129.84 29.00 o 0 13 2 1.22 -4.32 26.85 o 1 13 2 43.45 53.63 26.66 o 2 13 2 77.42 69.26 27.40 o 3 13 2 11.97 38.01 27.66 o 4 13 2 27.21 2.39 40.93 o -2 14 2 389.62 400.76 39.85 o -1 14 2 33.51 52.71 35.91 o 0 14 2 101.40 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