data_2019714 _cell_angle_alpha 90.000 _cell_angle_beta 95.009 _cell_angle_gamma 90.000 _cell_length_a 27.5302 _cell_length_b 5.4713 _cell_length_c 7.9284 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file lg31481sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' jmwpb12 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.29 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 6690.42 5153.82 365.59 o 3 0 0 2613.84 1946.64 162.97 o 4 0 0 260.95 227.52 12.88 o 5 0 0 2432.97 2178.70 182.72 o 6 0 0 517.63 488.28 27.29 o 7 0 0 15100.04 14408.33 778.93 o 8 0 0 2638.77 2623.65 142.40 o 9 0 0 6310.94 6566.15 355.64 o 10 0 0 2784.14 2982.54 162.22 o 11 0 0 3608.06 4124.01 224.31 o 12 0 0 15971.27 17726.39 959.83 o 13 0 0 1230.35 1700.97 94.23 o 14 0 0 1879.98 1921.74 105.91 o 15 0 0 4574.75 4998.31 271.14 o 16 0 0 70.21 63.58 9.99 o 17 0 0 8970.67 9850.18 535.00 o 19 0 0 5388.96 5640.77 307.75 o 20 0 0 1528.85 1626.53 90.22 o 21 0 0 930.62 989.21 56.12 o 22 0 0 2210.80 2393.64 204.36 o 23 0 0 182.08 250.63 27.08 o 24 0 0 3535.89 3828.32 324.35 o 25 0 0 119.40 209.24 24.52 o 26 0 0 4955.93 5557.18 468.93 o 27 0 0 231.21 422.07 42.20 o 28 0 0 474.24 602.64 57.55 o 29 0 0 1283.63 1535.22 135.08 o 30 0 0 22.03 83.52 16.79 o 31 0 0 2317.97 2734.85 235.47 o 32 0 0 292.20 388.45 41.39 o 33 0 0 512.64 623.25 61.14 o 34 0 0 820.81 1041.40 95.84 o 35 0 0 158.68 204.58 28.22 o 1 1 0 3846.76 4238.67 212.47 o 2 1 0 543.41 584.27 25.53 o 3 1 0 90.15 92.77 4.21 o 4 1 0 7700.20 8135.84 308.53 o 5 1 0 1808.01 1982.27 66.08 o 6 1 0 3494.50 3773.61 125.91 o 7 1 0 1893.20 2012.35 67.26 o 8 1 0 5668.74 6171.30 205.65 o 9 1 0 1058.37 1086.41 36.56 o 10 1 0 461.72 475.36 16.62 o 11 1 0 6566.10 7084.97 236.27 o 12 1 0 1.16 -0.86 1.68 o 13 1 0 3176.78 3120.80 104.84 o 14 1 0 1731.25 1719.92 65.89 o 15 1 0 706.09 612.31 24.24 o 16 1 0 856.80 770.17 30.03 o 17 1 0 1331.20 1160.94 47.07 o 18 1 0 2099.11 1709.40 115.01 o 19 1 0 42.68 47.05 4.62 o 20 1 0 2994.60 2694.45 104.18 o 21 1 0 1765.23 1723.40 79.62 o 22 1 0 52.11 61.84 6.53 o 23 1 0 883.95 944.91 59.78 o 24 1 0 0.99 2.74 5.50 o 25 1 0 166.32 198.96 17.08 o 26 1 0 10.10 15.67 6.79 o 27 1 0 950.67 995.70 63.53 o 28 1 0 382.32 401.26 29.26 o 29 1 0 20.08 32.99 8.62 o 30 1 0 963.16 1011.81 65.07 o 31 1 0 1.14 1.45 6.94 o 32 1 0 251.08 294.01 24.04 o 33 1 0 268.41 314.47 25.46 o 34 1 0 151.93 173.97 17.85 o 35 1 0 351.91 383.56 41.06 o 0 2 0 48.54 41.57 5.59 o 1 2 0 12.13 13.06 2.67 o 2 2 0 704.16 721.98 37.34 o 3 2 0 533.27 575.79 30.08 o 4 2 0 2019.28 2200.77 95.25 o 5 2 0 3441.55 3694.75 141.80 o 6 2 0 430.34 451.19 18.27 o 7 2 0 1299.97 1527.83 59.02 o 8 2 0 969.74 1068.69 41.57 o 9 2 0 5.64 3.80 2.79 o 10 2 0 54.50 67.63 5.57 o 11 2 0 467.02 490.76 20.05 o 12 2 0 675.20 696.28 28.12 o 13 2 0 22.50 12.57 2.30 o 14 2 0 659.43 649.54 22.97 o 15 2 0 7.78 13.83 2.48 o 16 2 0 81.60 70.16 5.05 o 17 2 0 131.60 111.44 6.58 o 18 2 0 27.15 25.25 3.71 o 19 2 0 136.08 136.31 7.69 o 20 2 0 2694.57 2394.37 111.61 o 21 2 0 435.41 370.77 20.05 o 22 2 0 29.01 18.64 5.03 o 23 2 0 348.05 328.70 26.47 o 24 2 0 2.60 0.56 5.41 o 25 2 0 4.47 9.99 6.88 o 26 2 0 71.58 64.63 10.58 o 27 2 0 4.81 -1.53 6.66 o 28 2 0 10.68 0.11 6.60 o 29 2 0 58.06 52.89 17.24 o 30 2 0 52.49 47.75 16.09 o 31 2 0 152.94 155.85 21.03 o 32 2 0 81.62 97.71 13.93 o 33 2 0 134.02 200.34 19.81 o 34 2 0 5.72 14.17 11.02 o 1 3 0 4261.13 4193.41 211.41 o 2 3 0 728.33 686.95 36.25 o 3 3 0 1201.87 1048.91 54.24 o 4 3 0 6146.61 6541.98 328.85 o 5 3 0 19.13 16.93 7.38 o 6 3 0 4067.66 4178.57 181.04 o 7 3 0 554.00 564.48 26.00 o 8 3 0 3111.61 3132.08 120.74 o 9 3 0 3462.49 3585.26 138.17 o 10 3 0 2048.81 2114.68 81.84 o 11 3 0 1335.11 1273.97 50.05 o 12 3 0 0.35 0.92 2.99 o 13 3 0 3952.79 4009.22 154.59 o 14 3 0 269.37 254.48 11.94 o 15 3 0 2224.59 2170.06 84.74 o 16 3 0 5536.58 5599.67 215.54 o 17 3 0 842.22 798.66 32.67 o 18 3 0 2488.04 2431.22 95.21 o 19 3 0 12.06 11.31 4.77 o 20 3 0 816.87 783.86 38.85 o 21 3 0 454.89 417.51 41.77 o 22 3 0 965.31 921.96 57.83 o 23 3 0 339.01 312.25 18.19 o 24 3 0 107.17 95.82 9.36 o 25 3 0 1518.36 1423.60 99.61 o 26 3 0 172.21 164.75 16.80 o 27 3 0 605.81 495.58 35.49 o 28 3 0 517.20 418.07 31.37 o 29 3 0 163.94 125.01 15.50 o 30 3 0 382.18 296.61 25.22 o 31 3 0 22.69 11.35 12.02 o 32 3 0 489.27 519.38 51.86 o 0 4 0 1417.92 1342.03 98.46 o 1 4 0 523.62 497.16 27.61 o 2 4 0 3747.39 3668.07 185.84 o 3 4 0 1200.93 1116.44 58.42 o 4 4 0 744.86 658.90 35.62 o 5 4 0 3062.27 2973.93 151.22 o 6 4 0 1.88 0.46 3.45 o 7 4 0 2833.30 2822.69 123.13 o 8 4 0 406.45 399.56 19.71 o 9 4 0 1627.16 1686.22 74.68 o 10 4 0 1239.22 1271.77 57.21 o 11 4 0 209.63 212.11 12.13 o 12 4 0 1695.93 1819.26 80.64 o 13 4 0 230.91 223.13 11.45 o 14 4 0 2294.38 2401.99 93.76 o 15 4 0 1043.24 1105.81 44.78 o 16 4 0 114.30 108.48 7.68 o 17 4 0 1672.73 1694.01 67.17 o 18 4 0 0.14 1.44 5.65 o 19 4 0 1039.16 1049.04 51.45 o 20 4 0 72.72 78.27 10.08 o 21 4 0 796.22 804.82 46.26 o 22 4 0 680.98 723.46 47.15 o 23 4 0 32.70 28.40 6.91 o 24 4 0 1442.17 1433.22 69.57 o 25 4 0 1.13 9.21 8.16 o 26 4 0 804.29 807.69 54.15 o 27 4 0 504.48 486.96 35.86 o 28 4 0 195.63 212.97 20.84 o 29 4 0 637.36 614.58 43.72 o 1 5 0 98.74 66.20 7.96 o 2 5 0 9.77 13.06 5.42 o 3 5 0 750.04 740.74 40.51 o 4 5 0 352.54 320.16 19.87 o 5 5 0 70.47 71.36 8.42 o 6 5 0 570.99 575.09 27.81 o 7 5 0 187.93 171.72 11.00 o 8 5 0 72.62 95.07 8.18 o 9 5 0 499.49 520.10 25.66 o 10 5 0 95.25 98.70 8.40 o 11 5 0 4.10 9.71 4.92 o 12 5 0 7.34 7.97 4.95 o 13 5 0 4.05 8.79 6.44 o 14 5 0 90.06 98.44 8.83 o 15 5 0 3.89 7.10 5.05 o 16 5 0 18.47 18.57 9.05 o 17 5 0 12.43 18.23 9.38 o 18 5 0 105.96 121.92 12.95 o 19 5 0 2.64 -0.02 8.78 o 20 5 0 166.85 152.97 16.11 o 21 5 0 85.91 76.30 9.64 o 22 5 0 9.00 11.17 6.60 o 23 5 0 144.98 167.02 21.78 o 24 5 0 5.73 9.59 7.79 o 25 5 0 113.35 151.85 17.12 o 0 6 0 56.47 40.58 11.65 o 1 6 0 0.48 4.73 6.35 o 2 6 0 326.75 292.06 19.82 o 3 6 0 579.68 549.59 32.10 o 4 6 0 723.13 727.75 40.94 o 5 6 0 283.60 275.63 16.25 o 6 6 0 4.02 -4.70 4.70 o 7 6 0 123.04 134.28 10.54 o 8 6 0 45.82 53.02 7.42 o 9 6 0 349.63 322.44 18.34 o 10 6 0 174.10 178.76 12.52 o 11 6 0 0.58 -5.93 5.93 o 12 6 0 132.74 142.29 11.22 o 13 6 0 27.61 21.46 8.05 o 14 6 0 88.46 92.50 11.42 o 15 6 0 28.23 40.97 14.48 o 16 6 0 222.70 216.08 25.97 o 17 6 0 64.69 63.10 15.20 o 18 6 0 15.25 24.74 12.83 o 19 6 0 170.00 173.88 23.49 o 1 7 0 354.37 369.20 34.75 o 2 7 0 163.11 187.81 16.24 o 3 7 0 282.39 288.47 29.41 o 4 7 0 140.15 136.74 19.68 o 5 7 0 37.58 20.16 11.69 o 6 7 0 333.21 340.51 33.03 o -34 1 1 550.17 673.43 76.84 o -33 1 1 123.33 134.25 15.54 o -32 1 1 614.84 691.10 46.77 o -31 1 1 864.15 927.89 60.49 o -30 1 1 66.75 89.16 12.43 o -29 1 1 1089.62 1259.96 98.00 o -28 1 1 219.64 198.42 17.89 o -27 1 1 558.24 629.59 86.48 o -26 1 1 1533.82 1599.23 98.69 o -25 1 1 1110.54 1066.44 69.07 o -24 1 1 1340.80 1329.22 82.54 o -23 1 1 48.90 75.54 9.95 o -22 1 1 1562.99 1513.80 206.91 o -21 1 1 208.06 210.79 24.52 o -20 1 1 1748.96 1522.74 78.94 o -19 1 1 752.54 673.22 35.10 o -18 1 1 23.44 13.97 3.01 o -17 1 1 4099.98 3751.25 126.18 o -16 1 1 7.65 20.41 2.51 o -15 1 1 1062.68 907.56 38.22 o -14 1 1 3094.70 3179.19 116.40 o -13 1 1 852.73 823.52 28.12 o -12 1 1 12173.05 13483.76 445.94 o -11 1 1 241.90 240.14 8.87 o -10 1 1 4592.31 5004.24 167.20 o -9 1 1 2227.54 2343.90 78.71 o -8 1 1 2383.48 2526.15 84.73 o -7 1 1 2564.18 2799.62 93.46 o -6 1 1 13.03 9.70 1.25 o -5 1 1 12045.20 13150.13 436.84 o -4 1 1 429.03 451.29 15.45 o -3 1 1 2184.19 2355.94 85.83 o -2 1 1 2522.20 2706.20 98.51 o -1 1 1 16730.75 18452.87 744.64 o 0 1 1 31358.70 34074.12 1374.32 o 1 1 1 11383.21 13297.00 665.26 o 2 1 1 4193.22 4500.43 191.67 o 3 1 1 5193.68 5648.60 216.06 o 4 1 1 230.23 200.52 8.47 o 5 1 1 3903.32 4193.05 160.42 o 6 1 1 1077.55 1121.84 43.56 o 7 1 1 4574.21 4591.24 176.51 o 8 1 1 2044.37 2201.19 85.13 o 9 1 1 2624.85 2518.59 97.52 o 10 1 1 240.26 204.50 11.18 o 11 1 1 1481.06 1425.45 74.36 o 12 1 1 3151.37 2742.86 148.39 o 13 1 1 858.00 844.75 37.91 o 14 1 1 3427.87 3059.07 118.32 o 15 1 1 2415.58 2415.66 93.86 o 16 1 1 1732.15 1545.87 60.83 o 17 1 1 3761.33 3713.39 143.39 o 18 1 1 912.27 898.22 41.23 o 19 1 1 3311.69 3061.79 173.94 o 20 1 1 1123.90 1080.28 65.14 o 21 1 1 2851.67 2806.12 122.86 o 22 1 1 562.39 574.99 29.90 o 23 1 1 309.47 309.64 24.20 o 24 1 1 756.72 732.23 35.96 o 25 1 1 374.42 349.39 25.59 o 26 1 1 1940.74 1906.17 116.54 o 27 1 1 3.10 13.01 7.01 o 28 1 1 270.00 277.07 22.22 o 29 1 1 664.22 668.55 44.85 o 30 1 1 269.10 326.76 25.53 o 31 1 1 958.41 1017.43 65.73 o 32 1 1 0.13 19.53 11.87 o 33 1 1 691.57 782.23 52.48 o 34 1 1 185.13 202.24 19.48 o -34 2 1 10.28 9.80 9.51 o -33 2 1 823.88 923.75 61.22 o -32 2 1 465.00 515.11 37.50 o -31 2 1 102.91 123.49 15.24 o -30 2 1 1086.83 1065.59 68.78 o -29 2 1 0.69 -2.93 6.20 o -28 2 1 1616.10 1528.82 155.18 o -27 2 1 1084.88 986.24 71.24 o -26 2 1 657.11 588.24 40.13 o -25 2 1 1113.32 957.06 61.13 o -24 2 1 6.55 7.61 6.31 o -23 2 1 556.49 481.67 45.74 o -22 2 1 312.79 297.78 29.79 o -21 2 1 4031.27 3583.41 296.59 o -20 2 1 2223.89 1945.25 90.27 o -19 2 1 1371.87 1216.55 57.28 o -18 2 1 6061.17 5939.48 225.69 o -17 2 1 6.36 2.25 2.89 o -16 2 1 5231.17 5334.57 194.46 o -15 2 1 902.44 919.66 31.82 o -14 2 1 2831.19 2952.50 99.00 o -13 2 1 5149.01 5443.47 181.78 o -12 2 1 438.00 430.66 15.46 o -11 2 1 4743.40 4958.96 165.75 o -10 2 1 487.31 510.13 18.09 o -9 2 1 7362.17 7984.88 265.56 o -8 2 1 1580.81 1546.71 52.21 o -7 2 1 3132.06 3276.29 109.73 o -6 2 1 4241.92 4272.35 142.76 o -5 2 1 4.58 3.67 2.07 o -4 2 1 7728.83 7931.27 340.71 o -3 2 1 1180.28 1134.51 57.88 o -2 2 1 5457.15 5750.43 288.61 o -1 2 1 9811.53 10292.23 515.70 o 0 2 1 357.60 352.65 19.00 o 1 2 1 5743.31 5820.10 292.14 o 2 2 1 1965.72 2133.91 107.97 o 3 2 1 3583.27 3579.54 180.15 o 4 2 1 7768.72 8317.22 357.85 o 5 2 1 6555.74 7009.91 267.28 o 6 2 1 7966.22 8410.95 320.12 o 7 2 1 116.48 131.11 6.58 o 8 2 1 9741.92 9905.28 378.27 o 9 2 1 1729.96 1925.59 74.47 o 10 2 1 3988.30 4147.20 158.84 o 11 2 1 3368.10 3268.71 125.94 o 12 2 1 712.18 642.18 26.08 o 13 2 1 6599.34 6547.19 251.79 o 14 2 1 134.98 120.37 6.75 o 15 2 1 4242.52 3887.08 149.11 o 16 2 1 1694.52 1549.58 61.20 o 17 2 1 3008.61 2877.32 132.88 o 18 2 1 834.33 681.36 42.01 o 19 2 1 215.78 192.11 10.02 o 20 2 1 2766.37 2500.94 115.09 o 21 2 1 1175.44 1091.33 48.65 o 22 2 1 1873.20 1813.62 88.59 o 23 2 1 1796.81 1697.78 103.60 o 24 2 1 17.69 34.24 6.32 o 25 2 1 1313.06 1426.21 109.00 o 26 2 1 1.58 -0.05 6.46 o 27 2 1 980.62 898.70 101.90 o 28 2 1 524.18 534.73 37.07 o 29 2 1 551.35 517.46 36.46 o 30 2 1 1066.29 1077.96 69.05 o 31 2 1 23.44 27.95 9.34 o 32 2 1 883.04 945.12 62.06 o 33 2 1 135.74 147.52 16.59 o -32 3 1 1.81 4.66 7.43 o -31 3 1 88.18 90.30 28.18 o -30 3 1 5.48 19.05 8.22 o -29 3 1 161.39 153.40 16.84 o -28 3 1 1.89 -3.62 6.81 o -27 3 1 366.07 280.09 40.08 o -26 3 1 280.18 244.03 20.73 o -25 3 1 218.06 228.27 19.74 o -24 3 1 342.28 304.75 23.63 o -23 3 1 447.26 435.95 30.81 o -22 3 1 128.37 115.24 12.68 o -21 3 1 706.95 698.69 40.03 o -20 3 1 5.46 4.77 4.56 o -19 3 1 2613.18 2824.90 170.10 o -18 3 1 188.84 173.82 11.48 o -17 3 1 65.34 80.50 7.47 o -16 3 1 396.71 392.45 17.07 o -15 3 1 438.42 450.01 19.30 o -14 3 1 287.63 301.96 13.67 o -13 3 1 264.67 287.13 12.98 o -12 3 1 611.82 590.89 24.27 o -11 3 1 1.12 -1.66 2.67 o -10 3 1 1053.73 1082.60 42.88 o -9 3 1 251.04 271.25 12.23 o -8 3 1 1574.27 1684.90 65.63 o -7 3 1 3625.62 3965.53 152.90 o -6 3 1 236.54 246.06 14.55 o -5 3 1 12.66 9.29 3.44 o -4 3 1 182.51 177.81 19.01 o -3 3 1 79.98 51.82 6.45 o -2 3 1 560.37 532.46 43.89 o -1 3 1 2039.91 2101.60 106.85 o 0 3 1 1466.73 1509.91 77.34 o 1 3 1 41.48 48.86 5.39 o 2 3 1 1898.89 1908.30 97.26 o 3 3 1 148.09 147.59 9.83 o 4 3 1 26.22 52.72 5.69 o 5 3 1 1839.91 1860.61 81.66 o 6 3 1 216.54 211.75 11.21 o 7 3 1 2022.11 2098.81 91.77 o 8 3 1 702.38 790.93 35.70 o 9 3 1 710.46 750.32 30.44 o 10 3 1 440.76 442.50 18.76 o 11 3 1 69.89 55.79 4.68 o 12 3 1 826.44 811.72 32.94 o 13 3 1 7.01 1.67 2.96 o 14 3 1 813.79 803.88 32.72 o 15 3 1 127.11 131.17 8.30 o 16 3 1 444.59 404.51 17.97 o 17 3 1 897.71 881.37 36.08 o 18 3 1 394.10 363.55 16.57 o 19 3 1 343.38 334.72 15.74 o 20 3 1 132.02 136.75 8.45 o 21 3 1 26.57 24.87 5.94 o 22 3 1 619.27 574.51 34.76 o 23 3 1 47.51 60.56 7.79 o 24 3 1 644.12 675.62 36.70 o 25 3 1 368.42 362.43 27.93 o 26 3 1 291.71 278.43 32.51 o 27 3 1 11.62 11.94 7.80 o 28 3 1 253.89 232.71 28.59 o 29 3 1 273.08 244.85 42.54 o 30 3 1 6.25 10.47 17.70 o 31 3 1 46.29 41.24 10.68 o -29 4 1 3.61 20.71 10.80 o -28 4 1 44.10 38.82 12.74 o -27 4 1 74.01 73.76 12.47 o -26 4 1 58.95 63.05 11.64 o -25 4 1 119.23 118.99 15.50 o -24 4 1 9.32 9.54 8.01 o -23 4 1 252.81 242.80 20.96 o -22 4 1 402.76 399.44 22.68 o -21 4 1 46.15 42.63 7.20 o -20 4 1 51.60 48.82 7.31 o -19 4 1 50.52 53.93 7.23 o -18 4 1 314.79 322.86 18.64 o -17 4 1 127.07 126.73 10.25 o -16 4 1 2269.90 2280.89 106.32 o -15 4 1 2.86 3.83 5.60 o -14 4 1 189.60 189.57 10.22 o -13 4 1 698.54 731.62 30.35 o -12 4 1 0.23 2.29 3.53 o -11 4 1 185.75 203.25 11.78 o -10 4 1 95.93 106.35 7.86 o -9 4 1 333.79 349.93 17.56 o -8 4 1 345.83 328.74 16.82 o -7 4 1 32.81 31.04 4.69 o -6 4 1 349.45 340.03 19.88 o -5 4 1 66.93 77.61 7.53 o -4 4 1 671.37 595.59 32.46 o -3 4 1 219.10 215.44 18.12 o -2 4 1 124.86 109.53 8.85 o -1 4 1 963.57 905.04 47.91 o 0 4 1 10.08 9.33 4.40 o 1 4 1 1015.89 932.14 49.26 o 2 4 1 1.71 -7.69 7.69 o 3 4 1 1200.29 1117.23 58.55 o 4 4 1 2228.98 2136.05 109.43 o 5 4 1 17.37 15.27 4.00 o 6 4 1 302.58 290.16 17.97 o 7 4 1 221.02 245.23 14.62 o 8 4 1 418.21 413.12 20.42 o 9 4 1 37.45 45.85 6.04 o 10 4 1 471.12 466.01 22.56 o 11 4 1 294.94 251.39 13.69 o 12 4 1 21.82 17.05 4.49 o 13 4 1 377.69 364.22 22.82 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