data_2239684 _cell_angle_alpha 90.000 _cell_angle_beta 96.068 _cell_angle_gamma 90.000 _cell_length_a 13.6113 _cell_length_b 10.6431 _cell_length_c 26.4365 _exptl_crystal_F_000 1736.00 _reflns_d_resolution_high 0.7564 _[local]_cod_data_source_file hb7242Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' sm50 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.29 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 7411.51 7591.49 112.40 o 2 0 0 19484.32 20412.17 296.18 o 3 0 0 2875.27 2938.22 51.96 o 4 0 0 5927.36 5917.98 96.89 o 5 0 0 29619.16 29849.43 438.60 o 6 0 0 26537.63 28184.58 418.05 o 7 0 0 18962.24 20768.20 316.19 o 8 0 0 21514.85 22528.66 344.42 o 9 0 0 1270.77 1229.19 40.46 o 10 0 0 6154.68 5958.05 114.69 o 11 0 0 1912.09 1980.16 57.55 o 12 0 0 2141.47 1979.78 59.21 o 13 0 0 66.81 65.52 33.96 o 14 0 0 924.72 796.64 68.22 o 15 0 0 2222.58 2336.55 109.20 o 16 0 0 6506.23 6490.27 246.07 o 17 0 0 34.59 137.14 43.60 o 1 1 0 22821.35 24837.08 436.59 o 2 1 0 1572.47 1618.18 28.17 o 3 1 0 7996.21 8594.20 93.38 o 4 1 0 63556.17 66699.12 677.25 o 5 1 0 264.11 289.14 11.96 o 6 1 0 14200.58 14096.95 154.55 o 7 1 0 10138.16 9663.79 112.25 o 8 1 0 496.25 605.38 19.80 o 9 1 0 8312.42 7976.34 99.62 o 10 1 0 747.59 683.10 32.47 o 11 1 0 3862.75 3699.10 60.37 o 12 1 0 4234.03 4292.28 67.54 o 13 1 0 352.54 355.33 26.18 o 14 1 0 1490.66 1588.39 49.86 o 15 1 0 693.85 628.89 45.49 o 16 1 0 430.70 538.95 45.21 o 17 1 0 2995.46 3369.91 137.20 o 0 2 0 2127.36 2293.94 40.14 o 1 2 0 25237.68 26904.06 294.68 o 2 2 0 3711.15 3893.13 53.78 o 3 2 0 13270.50 13333.13 181.89 o 4 2 0 2519.14 2554.81 40.84 o 5 2 0 28456.67 29417.45 306.56 o 6 2 0 9778.76 9991.16 113.80 o 7 2 0 1137.65 1035.22 23.24 o 8 2 0 25.46 18.92 8.64 o 9 2 0 127.73 167.01 13.34 o 10 2 0 572.00 590.31 22.47 o 11 2 0 14546.69 14317.94 214.20 o 12 2 0 55.44 92.49 15.66 o 13 2 0 5325.10 5061.12 92.83 o 14 2 0 544.17 496.13 35.77 o 15 2 0 1050.96 1048.58 56.93 o 16 2 0 181.99 205.98 39.06 o 17 2 0 1389.55 1500.03 84.95 o 1 3 0 11620.03 12527.43 133.88 o 2 3 0 1111.65 1038.43 22.94 o 3 3 0 21382.14 23205.24 281.59 o 4 3 0 2272.68 1988.35 43.18 o 5 3 0 441.31 435.79 21.29 o 6 3 0 5102.11 5132.21 76.17 o 7 3 0 4249.95 3967.49 70.17 o 8 3 0 650.65 682.21 24.28 o 9 3 0 11.67 49.81 12.58 o 10 3 0 43.14 32.85 14.34 o 11 3 0 2370.45 2410.51 77.60 o 12 3 0 1879.03 1843.80 59.66 o 13 3 0 1225.01 1149.96 52.30 o 14 3 0 1008.61 1012.88 48.52 o 15 3 0 442.48 453.60 36.91 o 16 3 0 770.41 835.69 54.62 o 17 3 0 43.06 121.94 37.83 o 0 4 0 49.12 76.52 11.54 o 1 4 0 1256.96 1271.62 22.43 o 2 4 0 1649.06 1670.95 33.47 o 3 4 0 2427.25 2565.62 38.88 o 4 4 0 7150.02 7887.05 120.78 o 5 4 0 4567.30 4761.27 82.61 o 6 4 0 1506.60 1512.41 40.81 o 7 4 0 1151.60 1282.57 39.55 o 8 4 0 2186.73 2111.06 59.21 o 9 4 0 64.22 55.35 17.26 o 10 4 0 3858.30 3681.75 90.29 o 11 4 0 1637.71 1666.38 53.10 o 12 4 0 114.57 103.25 28.38 o 13 4 0 233.59 244.66 28.08 o 14 4 0 501.06 555.05 39.06 o 15 4 0 77.16 85.07 24.35 o 16 4 0 1026.50 1074.25 63.24 o 17 4 0 39.26 59.41 30.28 o 1 5 0 2940.47 3055.13 43.13 o 2 5 0 1550.30 1525.19 31.09 o 3 5 0 32.28 16.23 8.42 o 4 5 0 1000.97 742.85 19.48 o 5 5 0 3058.31 3120.84 70.00 o 6 5 0 4050.64 4014.55 77.27 o 7 5 0 215.18 175.60 23.90 o 8 5 0 11.81 -11.99 13.56 o 9 5 0 443.33 388.57 29.60 o 10 5 0 69.41 64.18 20.34 o 11 5 0 112.67 115.69 21.80 o 12 5 0 0.79 9.62 18.99 o 13 5 0 61.63 60.94 21.51 o 14 5 0 186.94 171.46 27.69 o 15 5 0 397.05 486.42 39.84 o 16 5 0 58.27 99.30 27.29 o 0 6 0 14317.08 13941.10 220.23 o 1 6 0 99.51 122.81 10.90 o 2 6 0 2430.81 2286.05 37.37 o 3 6 0 2428.09 2501.64 39.86 o 4 6 0 2624.14 2511.56 40.11 o 5 6 0 6840.26 6471.89 97.90 o 6 6 0 10102.04 10064.72 142.19 o 7 6 0 1.00 5.86 15.63 o 8 6 0 257.65 246.95 25.41 o 9 6 0 654.92 662.97 37.23 o 10 6 0 5419.56 5313.37 106.50 o 11 6 0 269.29 272.23 28.67 o 12 6 0 13.46 -3.77 19.58 o 13 6 0 214.70 236.11 30.23 o 14 6 0 192.93 188.61 31.59 o 15 6 0 0.56 -1.73 22.68 o 16 6 0 435.51 519.83 58.12 o 1 7 0 22728.32 22597.60 245.57 o 2 7 0 2438.33 2340.24 40.18 o 3 7 0 3568.42 3494.56 52.45 o 4 7 0 3367.86 3390.61 51.46 o 5 7 0 487.72 485.10 26.21 o 6 7 0 3299.03 3116.76 216.72 o 7 7 0 372.59 351.05 37.40 o 8 7 0 534.84 514.81 33.44 o 9 7 0 1820.93 1655.68 62.33 o 10 7 0 2.04 17.68 18.39 o 11 7 0 4616.20 4537.10 100.41 o 12 7 0 2970.37 3006.55 90.48 o 13 7 0 813.91 802.81 48.88 o 14 7 0 67.08 90.64 26.56 o 15 7 0 142.29 175.69 31.38 o 0 8 0 13610.34 12972.16 214.28 o 1 8 0 6888.38 6501.82 193.04 o 2 8 0 1379.47 1323.77 31.21 o 3 8 0 59.28 78.99 13.63 o 4 8 0 170.85 211.58 20.09 o 5 8 0 14475.44 14099.44 195.81 o 6 8 0 9680.19 9421.95 142.52 o 7 8 0 1258.50 1264.79 42.32 o 8 8 0 3089.54 3162.39 74.45 o 9 8 0 1154.01 1171.82 54.34 o 10 8 0 2628.17 2616.78 72.84 o 11 8 0 3223.85 3103.65 82.30 o 12 8 0 53.53 50.10 24.15 o 13 8 0 4613.67 4657.29 110.18 o 14 8 0 336.82 380.93 38.59 o 1 9 0 153.94 151.09 17.41 o 2 9 0 4416.07 4254.41 71.58 o 3 9 0 434.20 431.68 28.25 o 4 9 0 3561.29 3401.97 69.68 o 5 9 0 85.08 89.38 18.10 o 6 9 0 4361.35 4271.49 83.13 o 7 9 0 5999.12 6029.21 149.42 o 8 9 0 0.27 0.93 26.08 o 9 9 0 3125.80 2920.40 78.02 o 10 9 0 1697.76 1729.68 84.94 o 11 9 0 1232.05 1308.96 58.80 o 12 9 0 7283.71 7415.38 202.95 o 13 9 0 122.57 82.26 28.10 o 0 10 0 2967.82 2896.68 135.91 o 1 10 0 1598.40 1574.15 46.46 o 2 10 0 1352.37 1358.66 44.32 o 3 10 0 1219.65 1142.57 41.88 o 4 10 0 518.74 521.71 31.59 o 5 10 0 4917.79 5009.34 93.95 o 6 10 0 7603.53 7482.13 125.99 o 7 10 0 55.21 94.05 22.16 o 8 10 0 5011.88 4689.27 115.28 o 9 10 0 219.31 259.13 29.98 o 10 10 0 2923.72 2791.35 83.65 o 11 10 0 4183.65 4328.09 106.49 o 12 10 0 2.53 58.22 25.56 o 1 11 0 2629.57 2696.65 70.75 o 2 11 0 771.49 810.41 43.31 o 3 11 0 201.65 234.82 26.97 o 4 11 0 210.52 209.97 27.13 o 5 11 0 37.06 60.79 19.93 o 6 11 0 548.24 522.26 34.96 o 7 11 0 5673.92 5568.83 117.96 o 8 11 0 2.07 37.03 20.63 o 9 11 0 3661.11 3778.33 96.25 o 10 11 0 679.40 631.59 53.40 o 11 11 0 1025.87 1305.43 63.82 o 0 12 0 516.39 711.34 69.29 o 1 12 0 92.67 82.74 25.52 o 2 12 0 135.26 184.84 26.48 o 3 12 0 3531.64 3237.55 96.03 o 4 12 0 634.32 684.78 46.17 o 5 12 0 735.50 709.07 44.39 o 6 12 0 161.89 194.10 31.97 o 7 12 0 8.66 2.75 26.13 o 8 12 0 529.10 642.54 44.74 o 9 12 0 617.65 625.76 49.45 o 1 13 0 97.12 108.18 28.27 o 2 13 0 9.93 34.67 38.27 o 3 13 0 2.55 70.90 22.91 o 4 13 0 1265.36 1351.67 61.07 o 5 13 0 20.02 59.67 29.22 o 6 13 0 164.87 217.22 42.22 o 0 14 0 234.06 312.88 56.55 o 1 14 0 673.26 660.84 53.03 o -17 1 1 507.15 480.27 55.00 o -16 1 1 2206.75 2335.05 94.29 o -15 1 1 0.08 14.43 30.22 o -14 1 1 928.11 1003.28 46.21 o -13 1 1 215.22 258.83 23.61 o -12 1 1 90.23 89.51 14.04 o -11 1 1 125.74 154.17 15.46 o -10 1 1 2884.79 2932.65 52.17 o -9 1 1 9750.82 10167.89 121.48 o -8 1 1 849.59 722.33 21.04 o -7 1 1 23948.31 26482.09 280.89 o -6 1 1 79.81 23.11 8.15 o -5 1 1 4145.65 4322.11 54.08 o -4 1 1 737.58 705.16 15.48 o -3 1 1 3158.67 3093.32 38.24 o -2 1 1 196.00 154.37 6.30 o -1 1 1 10980.16 12053.56 158.65 o 0 1 1 2393.00 2551.05 30.57 o 1 1 1 599.97 601.74 11.94 o 2 1 1 1361.70 1384.13 18.14 o 3 1 1 607.50 599.33 14.40 o 4 1 1 5602.34 6102.81 70.57 o 5 1 1 3587.52 3793.25 49.15 o 6 1 1 8216.73 8448.82 98.20 o 7 1 1 3671.08 3414.41 48.96 o 8 1 1 1815.81 1776.84 33.30 o 9 1 1 1371.73 1352.39 30.36 o 10 1 1 140.14 130.70 14.38 o 11 1 1 799.29 786.84 28.62 o 12 1 1 695.81 660.47 26.54 o 13 1 1 388.83 341.03 23.53 o 14 1 1 73.72 111.92 20.13 o 15 1 1 1693.60 1780.56 89.97 o 16 1 1 1171.34 1376.21 66.39 o 17 1 1 1968.09 2109.26 96.53 o -17 2 1 842.22 1102.34 75.52 o -16 2 1 686.25 769.29 62.35 o -15 2 1 2132.52 2263.94 76.54 o -14 2 1 31.86 15.61 20.00 o -13 2 1 1189.70 1200.34 48.27 o -12 2 1 7976.40 7718.66 134.87 o -11 2 1 333.87 372.84 22.78 o -10 2 1 9670.19 9379.38 115.73 o -9 2 1 427.54 381.31 17.44 o -8 2 1 14950.45 15051.58 168.65 o -7 2 1 2938.39 2735.63 41.46 o -6 2 1 7.81 10.49 7.17 o -5 2 1 15032.06 15881.35 182.68 o -4 2 1 20335.21 22006.32 294.28 o -3 2 1 9.65 22.59 8.78 o -2 2 1 39.66 73.67 9.54 o -1 2 1 9345.36 10102.52 107.18 o 0 2 1 62.50 65.70 4.95 o 1 2 1 1910.08 1990.69 27.46 o 2 2 1 128346.19 137737.50 1603.03 o 3 2 1 8090.67 8270.66 106.02 o 4 2 1 485.01 571.79 14.99 o 5 2 1 393.62 379.32 12.73 o 6 2 1 971.93 856.82 19.91 o 7 2 1 11211.20 12049.98 136.81 o 8 2 1 419.61 456.12 17.81 o 9 2 1 3722.49 3674.45 55.63 o 10 2 1 2452.10 2469.48 55.99 o 11 2 1 4577.95 4467.13 113.51 o 12 2 1 4964.62 5041.71 82.31 o 13 2 1 488.38 472.07 29.90 o 14 2 1 4.78 31.11 16.96 o 15 2 1 131.53 104.26 24.24 o 16 2 1 4531.85 4442.17 134.92 o 17 2 1 3394.58 3427.08 119.24 o -17 3 1 362.02 428.61 51.13 o -16 3 1 1533.18 1677.63 73.53 o -15 3 1 1368.19 1553.28 59.65 o -14 3 1 6345.73 6274.66 123.26 o -13 3 1 2344.33 2314.60 64.98 o -12 3 1 3795.32 3767.04 83.43 o -11 3 1 16184.41 15610.65 435.49 o -10 3 1 48.60 31.17 17.06 o -9 3 1 2827.03 2668.15 61.68 o -8 3 1 2354.20 2202.48 43.94 o -7 3 1 4449.30 4581.22 71.29 o -6 3 1 34839.45 36695.26 488.44 o -5 3 1 11865.25 12111.65 174.04 o -4 3 1 13531.15 13646.41 190.95 o -3 3 1 634.34 583.62 28.50 o -2 3 1 1978.45 2091.86 31.51 o -1 3 1 19257.16 20411.92 212.88 o 0 3 1 3054.77 2895.29 37.23 o 1 3 1 64.45 52.25 6.94 o 2 3 1 12481.64 13523.28 154.42 o 3 3 1 15019.30 16231.99 200.52 o 4 3 1 6228.52 6135.82 109.71 o 5 3 1 12933.51 12801.09 166.01 o 6 3 1 3.32 -1.57 8.86 o 7 3 1 3322.92 3220.32 55.51 o 8 3 1 669.92 590.64 23.75 o 9 3 1 1.33 35.15 10.66 o 10 3 1 10602.74 10579.91 165.39 o 11 3 1 5329.64 5214.99 90.49 o 12 3 1 6236.26 6158.25 116.00 o 13 3 1 4120.17 4254.16 100.21 o 14 3 1 870.86 910.17 52.14 o 15 3 1 1137.71 1284.79 55.62 o 16 3 1 920.56 847.70 61.80 o 17 3 1 1993.97 2037.83 112.37 o -17 4 1 2965.33 2878.54 96.57 o -16 4 1 104.12 152.36 33.79 o -15 4 1 6382.56 6497.39 131.66 o -14 4 1 196.17 214.24 28.26 o -13 4 1 4511.64 4518.64 98.50 o -12 4 1 2869.96 2853.42 91.60 o -11 4 1 1937.33 1952.25 56.94 o -10 4 1 31411.24 32472.14 581.78 o -9 4 1 9213.34 9247.58 168.47 o -8 4 1 5250.10 5414.93 98.27 o -7 4 1 8382.59 8564.29 136.71 o -6 4 1 34.04 20.92 12.30 o -5 4 1 22848.91 23367.77 319.84 o -4 4 1 23733.27 24439.39 330.95 o -3 4 1 2380.20 2268.29 35.65 o -2 4 1 15499.14 16138.04 173.22 o -1 4 1 1882.51 1860.17 32.43 o 0 4 1 18435.87 19516.55 206.31 o 1 4 1 37851.87 40382.61 415.25 o 2 4 1 1010.41 977.51 29.71 o 3 4 1 405.63 268.59 11.26 o 4 4 1 55.19 22.13 7.18 o 5 4 1 7506.36 7232.50 150.47 o 6 4 1 55634.11 59088.63 775.22 o 7 4 1 4670.77 4318.55 81.42 o 8 4 1 98.78 84.00 20.02 o 9 4 1 351.90 304.79 26.88 o 10 4 1 21.32 27.78 16.86 o 11 4 1 7121.86 6839.89 124.75 o 12 4 1 7824.28 7997.01 142.75 o 13 4 1 796.73 823.15 44.67 o 14 4 1 5586.31 5605.17 116.18 o 15 4 1 161.27 139.15 27.28 o 16 4 1 4039.80 4101.72 118.92 o 17 4 1 644.80 759.04 83.38 o -16 5 1 4906.58 5099.80 117.47 o -15 5 1 248.79 269.51 35.02 o -14 5 1 2073.52 2173.32 68.93 o -13 5 1 113.24 101.88 23.90 o -12 5 1 1453.59 1400.11 54.37 o -11 5 1 3643.54 3729.89 84.70 o -10 5 1 6473.96 6321.78 117.90 o -9 5 1 1522.80 1496.92 54.96 o -8 5 1 4338.54 4237.63 104.76 o -7 5 1 8275.96 8105.80 133.52 o -6 5 1 16403.48 16577.67 239.49 o -5 5 1 610.17 770.32 30.55 o -4 5 1 28.02 53.25 7.90 o -3 5 1 7175.40 6533.49 79.33 o -2 5 1 166.41 184.23 10.81 o -1 5 1 21678.67 22440.53 238.48 o 0 5 1 10407.42 10327.87 116.73 o 1 5 1 10881.37 11392.09 127.57 o 2 5 1 2964.60 2619.93 38.68 o 3 5 1 1254.41 1302.63 26.27 o 4 5 1 6848.01 6954.97 89.93 o 5 5 1 24537.82 25946.80 355.74 o 6 5 1 146.23 118.57 19.63 o 7 5 1 12162.37 12210.06 186.28 o 8 5 1 2138.59 1966.48 99.11 o 9 5 1 11512.47 11231.88 179.10 o 10 5 1 7819.12 7969.69 139.75 o 11 5 1 944.72 965.30 44.90 o 12 5 1 6679.32 6614.06 126.83 o 13 5 1 4045.79 4261.98 133.46 o 14 5 1 6.01 8.49 21.70 o 15 5 1 3967.53 4109.10 101.22 o 16 5 1 331.65 324.58 40.46 o -16 6 1 1176.12 1387.87 80.31 o -15 6 1 1095.07 1117.80 57.77 o -14 6 1 46.49 50.16 25.21 o -13 6 1 1616.94 1637.10 62.59 o -12 6 1 1922.45 1955.02 65.12 o -11 6 1 19.80 1.65 18.18 o -10 6 1 4992.36 4898.35 100.52 o -9 6 1 1921.79 1810.29 55.31 o -8 6 1 2588.09 2476.89 62.98 o -7 6 1 3781.00 3490.71 108.75 o -6 6 1 829.76 737.49 28.02 o -5 6 1 5232.77 5145.37 82.29 o -4 6 1 15655.28 16279.94 180.66 o -3 6 1 80.75 49.17 9.11 o -2 6 1 17040.64 17072.79 187.65 o -1 6 1 615.51 562.86 18.94 o 0 6 1 5994.31 5687.66 72.40 o 1 6 1 21766.68 22418.73 240.84 o 2 6 1 21.71 19.33 8.10 o 3 6 1 8237.54 8508.57 101.57 o 4 6 1 2335.73 2385.45 40.97 o 5 6 1 8959.65 9207.18 117.37 o 6 6 1 4811.63 4685.84 77.74 o 7 6 1 8670.68 8652.67 143.57 o 8 6 1 1406.47 1345.55 46.86 o 9 6 1 3728.75 3670.59 93.16 o 10 6 1 2108.78 2065.98 60.65 o 11 6 1 5963.66 5900.56 117.52 o 12 6 1 1448.02 1468.69 57.46 o 13 6 1 119.54 100.60 24.26 o 14 6 1 1778.84 1905.22 69.24 o 15 6 1 14.24 25.99 24.23 o 16 6 1 2188.76 2434.60 81.91 o -15 7 1 228.42 193.87 31.81 o -14 7 1 248.24 248.48 33.23 o -13 7 1 592.42 605.07 42.31 o -12 7 1 616.88 581.09 41.13 o -11 7 1 1404.69 1437.25 57.07 o -10 7 1 1689.44 1714.28 58.43 o -9 7 1 972.27 1006.96 52.54 o -8 7 1 322.75 334.98 30.43 o -7 7 1 703.42 715.33 40.82 o -6 7 1 449.29 408.24 25.22 o -5 7 1 2995.71 2907.06 52.72 o -4 7 1 654.35 642.29 20.85 o -3 7 1 5450.07 5313.49 71.45 o -2 7 1 133.08 95.42 11.79 o -1 7 1 10572.63 10722.42 126.34 o 0 7 1 1303.54 1181.76 27.92 o 1 7 1 99.38 76.83 11.59 o 2 7 1 1788.11 1584.65 31.64 o 3 7 1 1649.37 1604.55 32.06 o 4 7 1 6227.76 5801.15 195.78 o 5 7 1 6200.21 5877.06 118.00 o 6 7 1 6951.52 6634.97 197.96 o 7 7 1 4472.29 4238.19 88.06 o 8 7 1 43.42 56.12 18.70 o 9 7 1 28.20 7.86 17.41 o 10 7 1 2824.62 2677.98 70.86 o 11 7 1 191.13 178.68 31.79 o 12 7 1 4242.34 4134.59 104.77 o 13 7 1 1353.47 1424.26 61.11 o 14 7 1 859.59 876.93 52.22 o 15 7 1 222.70 330.54 38.67 o -14 8 1 15.46 32.07 25.56 o 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