data_2241015 _cell_angle_alpha 90.000 _cell_angle_beta 118.770 _cell_angle_gamma 90.000 _cell_length_a 18.6280 _cell_length_b 6.8742 _cell_length_c 19.1010 _exptl_crystal_F_000 1251.76 _reflns_d_resolution_high 0.8409 _cod_data_source_file im2469Isup2.hkl _cod_data_source_block I _shelx_title ' t in Cc C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 445.93 _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 71711.15 67190.91 940.14 o 4 0 0 33160.09 32301.68 332.27 o 6 0 0 10006.07 10247.39 108.74 o 8 0 0 47806.02 46577.94 507.00 o 10 0 0 19873.95 19939.04 215.35 o 12 0 0 7900.45 7608.30 95.54 o 14 0 0 30423.20 29988.28 345.78 o 16 0 0 15891.93 15286.42 185.11 o 18 0 0 3813.07 3902.09 61.64 o 1 1 0 115.87 143.36 2.76 o 3 1 0 2649.34 2875.18 22.74 o 5 1 0 431.72 576.60 9.86 o 7 1 0 390.02 310.64 10.26 o 9 1 0 2961.69 2926.98 25.29 o 11 1 0 1157.12 1180.42 14.79 o 13 1 0 4100.63 4148.96 39.19 o 15 1 0 983.56 993.04 17.78 o 17 1 0 109.66 106.73 10.86 o 19 1 0 237.54 225.78 15.94 o 0 2 0 150121.06 131217.31 1412.03 o 2 2 0 753.57 747.31 9.64 o 4 2 0 12841.93 12426.93 85.18 o 6 2 0 35560.75 34442.34 240.32 o 8 2 0 58831.46 58041.79 402.52 o 10 2 0 16607.02 16469.29 118.73 o 12 2 0 5849.89 5569.43 47.60 o 14 2 0 19154.65 19076.39 151.00 o 16 2 0 9722.95 9606.86 82.21 o 18 2 0 3720.74 3850.95 44.61 o 1 3 0 5419.79 5525.71 44.18 o 3 3 0 3037.42 3241.14 26.27 o 5 3 0 257.03 269.07 6.39 o 7 3 0 300.44 368.31 7.69 o 9 3 0 859.93 951.61 14.71 o 11 3 0 145.43 129.97 7.69 o 13 3 0 5041.58 5155.35 48.03 o 15 3 0 658.02 645.46 15.49 o 17 3 0 198.59 215.67 13.30 o 0 4 0 20050.08 20040.20 198.96 o 2 4 0 10542.48 9812.73 83.48 o 4 4 0 8699.19 8447.52 59.26 o 6 4 0 20305.04 20546.97 179.25 o 8 4 0 21206.24 21579.67 148.26 o 10 4 0 5409.68 5496.25 50.21 o 12 4 0 2215.88 2283.24 30.76 o 14 4 0 7110.12 7296.51 75.95 o 16 4 0 2047.93 2171.00 48.03 o 1 5 0 207.38 218.70 11.42 o 3 5 0 1183.30 1161.21 22.50 o 5 5 0 5227.47 5151.53 53.31 o 7 5 0 2904.70 2844.75 31.58 o 9 5 0 29.05 34.14 8.92 o 11 5 0 31.63 46.05 10.46 o 13 5 0 21.48 15.25 10.70 o 15 5 0 151.46 139.65 12.14 o 0 6 0 6951.94 6837.81 117.83 o 2 6 0 6412.13 6207.29 84.96 o 4 6 0 2460.19 2570.20 42.34 o 6 6 0 5945.79 6056.88 69.15 o 8 6 0 7352.77 7344.61 80.53 o 10 6 0 2873.55 3059.94 46.90 o 12 6 0 1682.11 1768.90 33.66 o 1 7 0 18.90 15.72 19.25 o 3 7 0 231.09 240.04 21.19 o 5 7 0 58.28 77.26 17.75 o 7 7 0 103.50 89.40 16.26 o 9 7 0 53.36 26.76 16.77 o 0 8 0 2771.32 2783.55 94.02 o 2 8 0 3204.45 3068.73 60.38 o -19 1 1 219.19 196.56 13.53 o -17 1 1 352.87 400.59 13.15 o -15 1 1 407.77 388.71 12.25 o -13 1 1 1517.89 1493.80 19.43 o -11 1 1 14.03 26.88 4.87 o -9 1 1 1141.71 1123.23 12.72 o -7 1 1 10847.95 11003.71 82.37 o -5 1 1 3956.02 3736.76 28.51 o -3 1 1 4026.68 4383.72 29.42 o -1 1 1 871.63 983.36 8.16 o 1 1 1 1214.17 1379.51 11.44 o 3 1 1 1796.15 1666.88 13.76 o 5 1 1 2075.91 2050.72 17.42 o 7 1 1 27.80 27.59 3.73 o 9 1 1 415.04 419.91 8.68 o 11 1 1 9.54 30.00 6.71 o 13 1 1 24.25 31.76 7.62 o 15 1 1 834.05 803.33 17.20 o 17 1 1 1101.94 1134.16 28.57 o -18 2 1 31.24 38.29 14.38 o -16 2 1 3.23 2.59 8.94 o -14 2 1 203.07 195.41 9.66 o -12 2 1 2319.50 2358.12 23.71 o -10 2 1 2463.00 2286.09 22.81 o -8 2 1 9477.14 10029.11 76.80 o -6 2 1 18.71 34.00 3.56 o -4 2 1 21218.74 21669.40 150.62 o -2 2 1 429.44 591.22 10.92 o 0 2 1 10495.20 11198.67 80.79 o 2 2 1 6099.79 5977.09 45.24 o 4 2 1 1507.89 1402.23 13.17 o 6 2 1 646.68 745.31 10.07 o 8 2 1 15.70 25.28 4.62 o 10 2 1 39.52 34.44 6.05 o 12 2 1 2215.42 2144.06 23.63 o 14 2 1 249.03 263.43 11.13 o 16 2 1 90.34 87.19 11.35 o 18 2 1 5.04 5.23 17.78 o -17 3 1 23.25 20.86 9.96 o -15 3 1 177.08 170.39 11.50 o -13 3 1 2819.72 2840.64 29.10 o -11 3 1 369.39 385.67 10.02 o -9 3 1 249.49 228.42 8.29 o -7 3 1 1470.35 1438.41 16.13 o -5 3 1 361.07 397.93 7.59 o -3 3 1 366.82 396.82 9.60 o -1 3 1 1737.58 1766.24 32.29 o 1 3 1 12717.36 12913.17 87.13 o 3 3 1 3805.70 3787.61 28.79 o 5 3 1 4221.18 4558.30 32.69 o 7 3 1 3075.96 3099.52 27.24 o 9 3 1 218.69 249.71 8.90 o 11 3 1 1537.33 1525.68 23.64 o 13 3 1 436.60 506.01 17.86 o 15 3 1 931.01 924.76 20.03 o 17 3 1 551.70 564.50 18.58 o -16 4 1 12.13 22.43 10.91 o -14 4 1 169.46 152.56 11.56 o -12 4 1 599.42 622.30 14.62 o -10 4 1 105.59 126.06 8.25 o -8 4 1 1053.73 1117.73 15.10 o -6 4 1 290.13 306.91 7.65 o -4 4 1 847.49 815.50 12.57 o -2 4 1 1030.30 997.11 14.85 o 0 4 1 1285.17 1374.15 18.55 o 2 4 1 3230.45 3379.72 28.73 o 4 4 1 1060.50 976.40 11.67 o 6 4 1 4628.00 4670.96 37.48 o 8 4 1 23.04 22.96 6.81 o 10 4 1 747.82 783.38 19.11 o 12 4 1 96.61 97.62 10.22 o 14 4 1 410.55 433.75 15.18 o 16 4 1 271.90 303.45 15.95 o -15 5 1 465.34 497.90 18.95 o -13 5 1 114.38 120.71 14.59 o -11 5 1 2513.27 2500.07 36.18 o -9 5 1 1556.62 1585.03 25.62 o -7 5 1 1674.88 1561.05 24.72 o -5 5 1 436.69 433.68 13.61 o -3 5 1 201.69 208.26 11.26 o -1 5 1 85.31 83.65 7.75 o 1 5 1 18.25 6.06 8.20 o 3 5 1 237.05 251.84 10.68 o 5 5 1 2141.83 2196.62 26.65 o 7 5 1 154.54 172.01 10.17 o 9 5 1 11.71 -1.07 8.64 o 11 5 1 65.56 78.31 10.94 o 13 5 1 71.66 68.36 11.91 o -12 6 1 1729.58 1839.77 66.12 o -10 6 1 171.00 220.08 15.62 o -8 6 1 525.80 497.98 17.15 o -6 6 1 155.62 176.81 14.51 o -4 6 1 3935.30 3840.80 60.39 o -2 6 1 1464.60 1441.47 49.72 o 0 6 1 549.82 505.60 20.99 o 2 6 1 1640.58 1590.47 35.96 o 4 6 1 152.60 161.13 12.78 o 6 6 1 740.88 775.39 20.44 o 8 6 1 97.41 112.55 14.14 o 10 6 1 700.78 713.79 18.80 o 12 6 1 481.01 517.96 18.47 o -9 7 1 89.34 114.84 20.28 o -7 7 1 291.02 308.63 21.55 o -5 7 1 208.61 252.06 18.92 o -3 7 1 238.81 260.61 23.88 o -1 7 1 473.03 438.89 25.01 o 1 7 1 61.70 82.58 22.48 o 3 7 1 527.60 521.71 25.44 o 5 7 1 760.61 703.73 25.80 o 7 7 1 268.02 274.20 20.68 o 9 7 1 523.00 525.15 27.39 o -4 8 1 1701.29 1594.06 50.51 o -2 8 1 209.15 250.79 27.21 o 0 8 1 473.54 429.20 31.56 o 2 8 1 872.81 828.48 34.32 o -20 0 2 357.80 422.95 22.19 o -18 0 2 1449.62 1473.84 34.44 o -16 0 2 219.28 200.49 14.57 o -14 0 2 638.19 652.66 19.73 o -12 0 2 106.94 136.73 15.83 o -10 0 2 504.33 513.49 13.16 o -8 0 2 16993.50 19514.14 187.88 o -6 0 2 6865.47 6619.20 83.62 o -4 0 2 17227.16 18314.93 212.38 o -2 0 2 17916.46 17854.58 291.83 o 0 0 2 22195.67 23557.89 289.39 o 2 0 2 1698.48 1666.61 17.54 o 4 0 2 1352.79 1470.20 19.04 o 6 0 2 12977.80 12781.53 135.12 o 8 0 2 93.86 109.68 17.74 o 10 0 2 7666.86 7438.37 84.60 o 12 0 2 22245.47 21652.91 252.47 o 14 0 2 158.14 159.67 14.65 o 16 0 2 150.26 101.29 23.78 o 18 0 2 837.52 948.70 36.59 o -19 1 2 7944.36 8065.26 72.14 o -17 1 2 15556.73 15386.40 124.51 o -15 1 2 17284.10 16782.21 133.32 o -13 1 2 11294.73 11372.85 92.62 o -11 1 2 26898.46 26289.14 186.16 o -9 1 2 38566.09 38985.74 283.69 o -7 1 2 38441.78 37937.96 289.55 o -5 1 2 47555.26 47675.17 359.59 o -3 1 2 26367.21 26720.17 177.28 o -1 1 2 64158.50 59967.88 393.48 o 1 1 2 42640.43 40543.09 299.70 o 3 1 2 36216.45 36501.88 264.63 o 5 1 2 43294.44 40312.96 304.40 o 7 1 2 31377.31 30731.82 214.23 o 9 1 2 41524.35 40526.65 282.22 o 11 1 2 17898.04 17948.88 129.44 o 13 1 2 795.40 763.88 18.01 o 15 1 2 6073.49 6073.50 65.25 o 17 1 2 5226.03 5245.17 62.68 o -18 2 2 142.55 185.29 11.66 o -16 2 2 48.34 49.14 9.16 o -14 2 2 939.13 912.15 17.17 o -12 2 2 1857.29 1810.95 19.59 o -10 2 2 1959.85 2064.67 20.89 o -8 2 2 595.02 732.24 10.34 o -6 2 2 5642.74 5963.59 42.69 o -4 2 2 31209.56 30994.43 229.39 o -2 2 2 13136.33 13366.28 92.19 o 0 2 2 33652.63 36325.98 259.15 o 2 2 2 3250.88 3443.73 24.97 o 4 2 2 15300.66 16180.27 114.33 o 6 2 2 447.54 411.97 8.07 o 8 2 2 75.63 109.31 5.58 o 10 2 2 57.19 71.16 7.78 o 12 2 2 2931.62 2843.40 28.93 o 14 2 2 2607.13 2579.54 29.69 o 16 2 2 181.57 207.40 14.94 o -17 3 2 4748.85 4948.03 48.12 o -15 3 2 6889.50 6955.24 61.69 o -13 3 2 4800.79 4846.36 44.77 o -11 3 2 14867.25 14423.28 110.08 o -9 3 2 11412.14 11317.14 87.00 o -7 3 2 10977.96 11042.49 83.94 o -5 3 2 32366.63 31206.97 212.12 o -3 3 2 64327.64 61495.65 459.72 o -1 3 2 49993.68 49309.57 331.89 o 1 3 2 32309.65 31177.73 221.07 o 3 3 2 22689.94 23004.46 150.26 o 5 3 2 10049.35 9441.47 62.36 o 7 3 2 7900.04 8021.85 59.02 o 9 3 2 10860.72 10891.04 82.18 o 11 3 2 16577.10 16302.43 138.18 o 13 3 2 8684.47 8772.75 82.06 o 15 3 2 8206.35 8265.25 82.64 o 17 3 2 4857.98 5125.04 76.51 o -16 4 2 513.85 524.78 20.07 o -14 4 2 48.54 36.19 12.64 o -12 4 2 6937.98 7058.42 103.36 o -10 4 2 1632.71 1620.75 27.16 o -8 4 2 1567.74 1661.85 19.69 o -6 4 2 139.03 153.55 6.60 o -4 4 2 290.04 303.65 8.66 o -2 4 2 513.36 550.30 14.71 o 0 4 2 6991.51 7655.67 60.01 o 2 4 2 2055.78 1998.00 23.65 o 4 4 2 11597.39 12075.86 85.33 o 6 4 2 643.39 626.40 14.41 o 8 4 2 528.57 593.98 13.71 o 10 4 2 94.04 107.80 9.58 o 12 4 2 1471.54 1511.54 31.82 o 14 4 2 60.60 51.42 12.99 o -15 5 2 2652.34 2640.36 43.12 o -13 5 2 1794.72 1785.53 30.99 o -11 5 2 6772.67 6862.92 86.22 o -9 5 2 9722.42 9836.52 102.89 o -7 5 2 8884.10 8901.84 108.99 o -5 5 2 7271.89 7017.59 63.59 o -3 5 2 10569.66 10286.99 94.40 o -1 5 2 2696.04 2788.85 36.34 o 1 5 2 7602.21 7472.76 67.19 o 3 5 2 10553.72 10399.94 94.92 o 5 5 2 12219.63 12095.42 100.83 o 7 5 2 11388.85 11324.20 95.59 o 9 5 2 6518.34 6750.29 62.17 o 11 5 2 5848.69 5834.62 63.83 o 13 5 2 4723.35 4808.36 52.77 o -14 6 2 98.82 105.02 20.06 o -12 6 2 994.30 1034.38 28.63 o -10 6 2 156.82 155.09 14.57 o -8 6 2 21.95 34.05 12.67 o -6 6 2 210.59 204.66 14.14 o -4 6 2 395.02 365.83 20.64 o -2 6 2 961.95 959.57 28.80 o 0 6 2 177.15 203.88 16.49 o 2 6 2 741.96 703.10 23.66 o 4 6 2 975.58 1033.24 21.67 o 6 6 2 105.22 119.45 11.92 o 8 6 2 760.77 763.56 18.53 o 10 6 2 72.30 85.99 13.00 o 12 6 2 56.93 64.69 12.96 o -9 7 2 5035.07 5224.90 90.79 o -7 7 2 3902.63 3979.62 62.45 o -5 7 2 2079.75 2279.04 41.97 o -3 7 2 5094.64 5024.19 77.36 o -1 7 2 4574.66 4426.52 70.82 o 1 7 2 7518.31 7262.24 100.09 o 3 7 2 5156.85 5061.36 69.94 o 5 7 2 3041.95 3142.05 52.34 o 7 7 2 2686.84 2806.77 49.65 o -4 8 2 10.07 23.82 24.29 o -2 8 2 52.79 30.68 25.53 o 0 8 2 25.32 23.79 25.19 o 2 8 2 11.07 2.42 22.09 o -19 1 3 2.37 6.51 9.81 o -17 1 3 149.16 135.93 9.69 o -15 1 3 1276.35 1247.69 19.14 o -13 1 3 2110.59 2182.49 23.66 o -11 1 3 6028.26 6015.85 48.76 o -9 1 3 91.01 90.49 4.36 o -7 1 3 1400.74 1337.86 14.45 o -5 1 3 2167.35 2036.30 15.86 o -3 1 3 47.87 73.22 5.01 o -1 1 3 53.82 53.11 2.17 o 1 1 3 32.06 51.80 2.20 o 3 1 3 34.93 43.68 9.45 o 5 1 3 2453.84 2814.39 23.07 o 7 1 3 800.75 815.08 10.78 o 9 1 3 1467.16 1475.21 16.39 o 11 1 3 92.13 93.56 7.22 o 13 1 3 130.39 145.32 10.08 o 15 1 3 246.93 286.63 15.49 o 17 1 3 12.85 -3.60 13.64 o -20 2 3 18.55 40.44 13.36 o -18 2 3 37.61 38.04 13.49 o -16 2 3 1824.44 1799.99 22.44 o -14 2 3 2739.66 2654.00 27.21 o -12 2 3 1477.15 1549.26 19.37 o -10 2 3 5195.70 5359.14 43.92 o -8 2 3 151.09 177.90 5.53 o -6 2 3 105.81 113.76 4.07 o -4 2 3 9731.69 10032.32 66.46 o -2 2 3 194.89 178.11 5.04 o 0 2 3 89154.15 85382.45 679.52 o 2 2 3 19977.58 20665.30 138.58 o 4 2 3 8173.98 9010.44 64.36 o 6 2 3 512.09 531.44 9.70 o 8 2 3 358.11 327.81 8.98 o 10 2 3 77.99 78.60 8.64 o 12 2 3 70.95 59.38 8.05 o 14 2 3 158.90 164.91 11.71 o 16 2 3 333.29 328.55 17.12 o -19 3 3 3.11 4.34 13.26 o -17 3 3 92.41 75.39 12.54 o -15 3 3 118.57 110.32 10.70 o -13 3 3 3139.12 3250.17 37.79 o -11 3 3 219.40 196.48 10.08 o -9 3 3 2011.37 2113.53 23.65 o -7 3 3 63.41 91.90 5.11 o -5 3 3 2017.83 2094.53 19.87 o -3 3 3 2322.56 2434.92 21.93 o -1 3 3 394.46 437.15 8.25 o 1 3 3 247.64 253.79 6.70 o 3 3 3 65.32 87.88 5.54 o 5 3 3 7069.13 7279.56 51.48 o 7 3 3 490.45 533.74 10.42 o 9 3 3 88.37 103.42 7.72 o 11 3 3 149.37 139.32 9.17 o 13 3 3 1938.34 2024.86 35.64 o 15 3 3 12.11 26.86 14.91 o -18 4 3 42.27 25.54 17.26 o -16 4 3 1044.41 974.06 27.97 o -14 4 3 980.22 981.87 23.84 o -12 4 3 24.73 40.82 10.08 o -10 4 3 891.13 899.19 16.00 o -8 4 3 541.12 547.36 11.55 o -6 4 3 4922.47 4852.17 38.97 o -4 4 3 472.67 400.14 9.60 o -2 4 3 11.52 12.67 5.66 o 0 4 3 6841.31 7394.50 60.91 o 2 4 3 1233.52 1281.93 17.16 o 4 4 3 156.79 186.88 7.91 o 6 4 3 141.00 163.37 8.94 o 8 4 3 882.15 890.49 16.99 o 10 4 3 267.02 301.17 12.08 o 12 4 3 306.37 301.65 13.27 o 14 4 3 801.58 847.83 23.21 o -15 5 3 7.84 16.33 21.55 o -13 5 3 3080.15 3142.73 45.90 o -11 5 3 362.39 357.27 15.09 o -9 5 3 247.61 285.87 12.15 o -7 5 3 21.19 27.19 8.56 o -5 5 3 471.25 491.32 11.58 o -3 5 3 1643.23 1542.02 23.73 o -1 5 3 1336.39 1241.50 19.45 o 1 5 3 3055.42 3065.97 33.85 o 3 5 3 4589.11 4559.58 48.41 o 5 5 3 1673.57 1659.71 23.60 o 7 5 3 1090.92 1121.79 19.92 o 9 5 3 86.88 84.25 10.62 o 11 5 3 58.15 51.67 10.81 o 13 5 3 609.69 605.77 19.70 o -14 6 3 511.59 509.48 22.88 o -12 6 3 119.68 101.41 16.70 o -10 6 3 359.56 359.38 18.06 o -8 6 3 102.62 99.74 14.77 o -6 6 3 765.79 749.01 23.02 o -4 6 3 61.92 48.50 15.77 o -2 6 3 217.77 204.53 17.97 o 0 6 3 2434.05 2279.62 40.13 o 2 6 3 21.01 25.83 10.73 o 4 6 3 495.86 575.18 18.44 o 6 6 3 93.70 112.02 12.52 o 8 6 3 993.47 948.41 22.40 o 10 6 3 33.31 45.01 13.22 o -11 7 3 266.58 309.06 23.41 o -9 7 3 203.71 233.77 21.67 o -7 7 3 570.87 604.45 25.95 o -5 7 3 2127.98 2138.50 43.15 o -3 7 3 1282.33 1257.95 37.85 o -1 7 3 701.22 705.78 39.03 o 1 7 3 300.90 289.79 22.59 o 3 7 3 465.75 515.88 24.13 o 5 7 3 585.30 634.08 31.35 o 7 7 3 1029.30 1113.96 27.70 o -4 8 3 59.02 49.06 21.61 o -2 8 3 113.22 130.53 42.32 o 0 8 3 256.92 261.77 34.90 o -20 0 4 3703.70 3668.96 60.71 o -18 0 4 6114.51 5884.59 80.53 o -16 0 4 8180.07 8279.62 112.95 o -14 0 4 11419.70 10956.56 132.18 o -12 0 4 12923.12 12619.08 120.53 o -10 0 4 12635.95 11822.40 120.79 o -8 0 4 198850.84 189579.56 1686.66 o -6 0 4 51518.88 49996.28 705.07 o -4 0 4 11344.12 11770.00 146.17 o -2 0 4 7120.00 6998.14 69.93 o 0 0 4 82218.80 78754.24 696.38 o 2 0 4 38271.88 36077.34 340.78 o 4 0 4 785.88 1059.31 17.78 o 6 0 4 20687.77 21758.56 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