data_2019514 _cell_angle_alpha 90.000 _cell_angle_beta 105.653 _cell_angle_gamma 90.000 _cell_length_a 22.5734 _cell_length_b 11.0824 _cell_length_c 21.1091 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file fa33353sup3.hkl _[local]_cod_data_source_block 3 _shelx_title ' NM24 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 729.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3747.80 5752.92 276.97 o 4 0 0 247700.58 262167.19 1211.62 o 6 0 0 199.65 551.50 24.48 o 8 0 0 2346.14 2965.66 57.35 o 10 0 0 554.07 638.06 28.51 o 12 0 0 18131.60 19166.87 185.79 o 14 0 0 151575.62 153902.81 950.20 o 16 0 0 18630.91 18029.35 133.82 o 18 0 0 38.68 19.75 20.01 o 20 0 0 40597.66 41392.02 332.38 o 22 0 0 2790.75 2965.29 76.65 o 24 0 0 3157.05 3128.77 81.73 o 26 0 0 14585.54 15275.72 202.56 o 1 1 0 521606.59 532607.38 5932.17 o 3 1 0 6942.61 6979.43 29.26 o 5 1 0 152860.84 157760.09 902.38 o 7 1 0 852.19 886.44 28.81 o 9 1 0 10004.50 10124.38 38.37 o 11 1 0 1567.27 1236.63 14.21 o 13 1 0 29593.82 30762.02 126.40 o 15 1 0 69867.42 71188.90 302.90 o 17 1 0 6982.88 7011.31 61.59 o 19 1 0 13597.00 14189.14 86.99 o 21 1 0 12219.50 11871.14 87.00 o 23 1 0 1.04 17.33 23.22 o 25 1 0 8306.08 8685.51 107.02 o 27 1 0 14366.27 15587.89 171.66 o 0 2 0 196689.80 204176.88 1424.28 o 2 2 0 1652.96 1630.38 65.88 o 4 2 0 1767.47 2341.01 133.66 o 6 2 0 1994.94 1585.44 21.02 o 8 2 0 5899.78 6054.77 63.15 o 10 2 0 14481.58 14889.69 90.97 o 12 2 0 134.62 57.66 11.33 o 14 2 0 5850.42 6091.89 54.11 o 16 2 0 11146.38 11135.72 70.65 o 18 2 0 7272.51 7129.14 50.82 o 20 2 0 7658.31 7745.94 81.07 o 22 2 0 1545.01 1293.06 50.58 o 24 2 0 3149.74 3035.26 61.65 o 26 2 0 6641.84 6943.71 103.46 o 1 3 0 35877.64 38432.58 255.64 o 3 3 0 57074.27 58995.34 225.53 o 5 3 0 11536.49 12051.40 86.21 o 7 3 0 1443.88 1684.92 42.66 o 9 3 0 70110.10 70473.79 299.93 o 11 3 0 1900.28 1530.43 22.14 o 13 3 0 19054.77 18585.54 97.87 o 15 3 0 1345.87 1362.04 32.55 o 17 3 0 17166.78 16788.56 118.82 o 19 3 0 6560.95 6308.63 71.64 o 21 3 0 733.98 427.20 38.25 o 23 3 0 750.08 618.63 44.87 o 25 3 0 3049.49 2864.99 85.52 o 0 4 0 139595.98 144504.91 1027.16 o 2 4 0 331.80 349.83 31.65 o 4 4 0 31661.36 32941.88 162.88 o 6 4 0 17879.91 17848.71 117.65 o 8 4 0 26613.37 25754.69 181.55 o 10 4 0 25530.66 25089.86 148.06 o 12 4 0 5930.57 5996.23 47.64 o 14 4 0 52479.25 54396.99 274.32 o 16 4 0 1.18 14.54 14.91 o 18 4 0 26742.26 27399.23 196.11 o 20 4 0 7637.63 7598.69 88.85 o 22 4 0 352.66 137.11 33.39 o 24 4 0 2154.30 2094.95 63.48 o 26 4 0 676.02 563.18 61.01 o 1 5 0 28023.70 27953.50 181.02 o 3 5 0 707.06 560.30 17.18 o 5 5 0 26215.88 25484.63 155.83 o 7 5 0 64444.40 64045.90 343.63 o 9 5 0 43166.25 44275.59 267.72 o 11 5 0 3904.59 3928.89 48.82 o 13 5 0 34001.30 33647.32 196.30 o 15 5 0 9448.53 9430.37 73.89 o 17 5 0 2558.40 2245.72 44.42 o 19 5 0 14044.06 14453.54 135.46 o 21 5 0 16433.13 16552.96 182.72 o 23 5 0 1201.47 1091.96 58.52 o 25 5 0 1707.57 1390.92 66.23 o 0 6 0 7249.12 6770.91 99.88 o 2 6 0 15802.64 15640.92 100.40 o 4 6 0 30.68 118.64 14.10 o 6 6 0 91256.67 92653.01 588.37 o 8 6 0 54605.17 54506.06 365.36 o 10 6 0 927.52 890.56 28.93 o 12 6 0 12812.87 12663.87 84.67 o 14 6 0 5530.61 5423.78 48.64 o 16 6 0 1647.08 1470.47 39.10 o 18 6 0 2160.52 2241.69 52.96 o 20 6 0 22885.25 23617.97 213.00 o 22 6 0 5475.57 5761.18 106.73 o 24 6 0 213.20 211.11 48.78 o 1 7 0 3685.58 3911.81 32.45 o 3 7 0 2362.50 2438.06 36.97 o 5 7 0 14238.25 14197.87 86.68 o 7 7 0 55486.73 56027.41 336.54 o 9 7 0 18.54 12.83 25.53 o 11 7 0 3039.23 3197.71 65.56 o 13 7 0 487.36 488.66 31.69 o 15 7 0 29.92 41.65 18.02 o 17 7 0 152.04 74.20 24.41 o 19 7 0 1389.88 1832.90 91.27 o 21 7 0 12684.28 13651.85 205.11 o 23 7 0 200.52 228.97 64.98 o 0 8 0 771.63 609.70 53.09 o 2 8 0 944.44 884.40 30.73 o 4 8 0 4096.92 3776.02 40.66 o 6 8 0 403.56 488.20 31.49 o 8 8 0 215.20 278.51 29.06 o 10 8 0 1835.09 1817.23 63.24 o 12 8 0 717.99 594.55 46.40 o 14 8 0 9657.18 9924.36 126.55 o 16 8 0 366.14 272.76 38.32 o 18 8 0 1835.80 1855.74 91.09 o 20 8 0 2241.32 3004.29 123.21 o 22 8 0 599.89 751.76 74.97 o 1 9 0 1893.45 1771.50 32.67 o 3 9 0 13497.01 13132.07 102.90 o 5 9 0 82.33 82.82 23.00 o 7 9 0 25656.92 25537.07 214.35 o 9 9 0 13559.44 14091.96 144.05 o 11 9 0 18899.46 19224.33 212.83 o 13 9 0 9183.50 9213.30 130.54 o 15 9 0 2115.69 1970.09 81.64 o 17 9 0 127.87 36.86 44.99 o 19 9 0 2317.07 2487.12 94.88 o 0 10 0 3374.69 2756.26 95.94 o 2 10 0 10149.08 10221.23 114.50 o 4 10 0 2360.55 2744.64 67.09 o 6 10 0 27920.49 28497.79 229.97 o 8 10 0 37183.87 38163.52 319.76 o 10 10 0 135.77 135.41 31.71 o 12 10 0 28884.18 28863.72 335.10 o 14 10 0 9711.54 9442.16 173.84 o 16 10 0 5.26 0.00 49.62 o 18 10 0 1280.60 1187.39 90.99 o 1 11 0 2260.37 1819.68 98.33 o 3 11 0 3027.82 3058.43 86.25 o 5 11 0 1544.05 1368.51 59.01 o 7 11 0 36112.60 37324.84 342.20 o 9 11 0 14282.25 14630.59 213.56 o 11 11 0 8096.75 8624.77 159.06 o 13 11 0 9591.36 9838.01 178.03 o 15 11 0 3379.13 3295.99 114.77 o 0 12 0 106.48 0.00 95.68 o 2 12 0 136.77 89.70 101.66 o 4 12 0 13.44 23.92 50.46 o 6 12 0 3077.79 3040.77 107.26 o 8 12 0 10437.58 11429.53 214.41 o 10 12 0 2499.68 2267.33 175.71 o 12 12 0 3620.80 3805.92 122.10 o 1 13 0 1372.19 1330.28 124.68 o 3 13 0 833.91 706.17 98.76 o 5 13 0 269.89 71.41 66.75 o 7 13 0 14.99 7.19 50.01 o 9 13 0 3742.89 3720.12 105.63 o -27 1 1 2324.37 2870.90 87.52 o -25 1 1 28.92 31.71 28.63 o -23 1 1 35.64 9.27 21.66 o -21 1 1 136.49 42.75 22.02 o -19 1 1 6266.79 6359.67 55.72 o -17 1 1 2816.39 2631.37 32.74 o -15 1 1 45282.12 46100.68 241.52 o -13 1 1 28277.03 27741.17 146.43 o -11 1 1 8796.55 9056.63 51.57 o -9 1 1 1323.81 1124.46 18.64 o -7 1 1 2162.34 2347.79 37.06 o -5 1 1 2866.32 2694.62 26.62 o -3 1 1 31899.78 34705.38 92.35 o -1 1 1 119058.47 123496.63 727.47 o 1 1 1 105101.70 111724.07 422.38 o 3 1 1 4035.84 4499.46 28.69 o 5 1 1 8254.92 7614.60 24.79 o 7 1 1 6833.20 6485.60 26.63 o 9 1 1 10254.67 10437.88 51.96 o 11 1 1 2917.27 2963.75 27.77 o 13 1 1 48582.67 49939.79 225.68 o 15 1 1 2087.94 2054.92 38.17 o 17 1 1 3847.11 3699.51 38.77 o 19 1 1 3254.35 3357.23 44.04 o 21 1 1 1705.53 1618.43 44.49 o 23 1 1 587.76 520.82 32.08 o 25 1 1 567.35 650.91 43.13 o -26 2 1 4032.54 4120.04 87.00 o -24 2 1 26.30 6.38 28.53 o -22 2 1 24.12 5.98 30.06 o -20 2 1 9788.44 10242.18 88.44 o -18 2 1 17511.82 17365.78 119.88 o -16 2 1 23781.58 24630.24 108.89 o -14 2 1 115668.57 113537.12 447.27 o -12 2 1 9787.47 9496.72 52.23 o -10 2 1 30038.21 29729.49 174.59 o -8 2 1 2268.73 2056.58 41.32 o -6 2 1 1669.78 1565.22 44.71 o -4 2 1 8139.49 8249.74 97.05 o -2 2 1 48259.96 49240.72 294.25 o 0 2 1 192743.06 200670.11 1249.21 o 2 2 1 84288.33 89930.49 533.72 o 4 2 1 40013.56 41809.11 256.68 o 6 2 1 57497.98 57842.36 337.76 o 8 2 1 21576.14 20700.59 131.59 o 10 2 1 669.09 556.04 11.42 o 12 2 1 61029.43 61588.94 326.85 o 14 2 1 45028.26 45047.00 204.73 o 16 2 1 503.05 373.72 21.73 o 18 2 1 13686.61 13394.93 98.77 o 20 2 1 4924.08 5022.18 67.14 o 22 2 1 3845.42 4020.30 69.72 o 24 2 1 96.26 75.86 32.79 o 26 2 1 10068.61 10634.07 134.78 o -25 3 1 2991.45 3253.79 77.09 o -23 3 1 393.92 311.13 36.37 o -21 3 1 9487.94 9560.06 90.88 o -19 3 1 15063.11 15174.16 94.55 o -17 3 1 11.27 13.02 21.17 o -15 3 1 91835.37 93554.15 468.40 o -13 3 1 67185.84 66606.66 342.69 o -11 3 1 6047.99 6052.89 41.06 o -9 3 1 13468.41 12491.33 54.89 o -7 3 1 14556.58 14754.52 62.82 o -5 3 1 6372.02 5967.17 51.62 o -3 3 1 23464.72 24034.51 113.50 o -1 3 1 223534.06 229962.06 1332.94 o 1 3 1 63980.57 65566.38 471.87 o 3 3 1 19.26 39.40 10.70 o 5 3 1 46001.45 46458.49 330.81 o 7 3 1 79053.11 80304.77 405.49 o 9 3 1 1009.95 892.84 27.13 o 11 3 1 47334.70 46561.91 221.58 o 13 3 1 69151.56 68684.61 325.88 o 15 3 1 1377.49 1143.70 30.38 o 17 3 1 3529.67 3667.40 45.99 o 19 3 1 8203.34 8106.57 66.73 o 21 3 1 5072.87 4821.67 65.42 o 23 3 1 1997.16 1857.88 58.10 o 25 3 1 2328.14 2163.45 72.87 o -26 4 1 4010.14 4017.98 102.85 o -24 4 1 7758.82 8081.06 114.53 o -22 4 1 3722.27 3468.39 68.10 o -20 4 1 12559.85 12850.78 123.07 o -18 4 1 28.13 29.42 24.02 o -16 4 1 15957.12 15795.51 88.33 o -14 4 1 30139.55 30616.39 148.33 o -12 4 1 17332.10 17616.27 92.27 o -10 4 1 4366.48 4318.50 42.24 o -8 4 1 27078.30 27459.25 160.78 o -6 4 1 29.99 16.70 12.95 o -4 4 1 1994.35 1774.66 27.24 o -2 4 1 65709.41 68925.34 327.53 o 0 4 1 34152.49 35522.34 176.36 o 2 4 1 6946.86 5856.90 48.24 o 4 4 1 7889.42 8523.72 81.67 o 6 4 1 83806.73 83969.16 433.74 o 8 4 1 39784.61 39268.44 210.39 o 10 4 1 53516.00 54107.80 292.33 o 12 4 1 42953.56 42117.35 204.52 o 14 4 1 406.91 269.03 24.62 o 16 4 1 27.72 55.16 15.45 o 18 4 1 295.28 215.03 31.35 o 20 4 1 2843.83 2907.90 66.78 o 22 4 1 2948.09 2914.60 69.08 o 24 4 1 61.86 8.17 36.19 o -25 5 1 4257.83 4149.08 109.48 o -23 5 1 5445.95 5620.15 97.27 o -21 5 1 4882.49 4895.09 84.64 o -19 5 1 233.49 76.75 27.16 o -17 5 1 6391.02 6437.23 70.48 o -15 5 1 940.77 711.03 26.66 o -13 5 1 4734.11 4659.71 50.31 o -11 5 1 2299.95 2243.35 29.35 o -9 5 1 426.97 315.85 22.73 o -7 5 1 470.70 452.85 25.59 o -5 5 1 18748.60 18346.40 126.59 o -3 5 1 9807.33 9623.54 65.84 o -1 5 1 27574.26 28820.60 213.88 o 1 5 1 9166.85 9397.50 47.22 o 3 5 1 90571.77 95163.24 453.83 o 5 5 1 4058.20 4291.34 45.17 o 7 5 1 39844.20 39744.92 260.35 o 9 5 1 7488.68 7759.58 57.57 o 11 5 1 37424.56 37092.64 186.80 o 13 5 1 26.41 14.93 14.46 o 15 5 1 4687.78 4802.06 46.04 o 17 5 1 3278.90 3239.94 56.22 o 19 5 1 1522.92 1305.61 47.37 o 21 5 1 94.39 107.86 36.16 o 23 5 1 279.14 131.08 40.60 o 25 5 1 0.84 19.02 44.66 o -24 6 1 3746.45 3939.71 96.83 o -22 6 1 8581.43 9195.33 156.14 o -20 6 1 948.91 874.47 47.24 o -18 6 1 338.94 188.12 27.53 o -16 6 1 3238.13 2574.31 44.82 o -14 6 1 1165.36 1105.14 41.75 o -12 6 1 652.09 625.69 26.46 o -10 6 1 2220.85 2399.37 47.80 o -8 6 1 7345.89 7220.77 74.87 o -6 6 1 57007.68 57889.34 342.66 o -4 6 1 7649.39 7420.94 59.94 o -2 6 1 60962.76 61965.05 322.30 o 0 6 1 24318.03 24780.33 111.96 o 2 6 1 53834.75 54849.67 342.91 o 4 6 1 30309.75 30391.15 195.70 o 6 6 1 455.36 273.29 24.08 o 8 6 1 1112.67 1185.23 40.38 o 10 6 1 14149.21 14091.83 110.34 o 12 6 1 35.19 58.36 13.78 o 14 6 1 12889.15 12685.72 86.13 o 16 6 1 1009.72 1072.04 31.60 o 18 6 1 10922.45 11230.68 116.34 o 20 6 1 15788.44 15758.01 179.72 o 22 6 1 320.58 253.85 47.97 o 24 6 1 879.58 704.53 56.46 o -23 7 1 10008.96 10368.65 168.27 o -21 7 1 20112.50 20973.63 264.76 o -19 7 1 1202.91 1010.15 56.60 o -17 7 1 1065.36 1091.46 35.59 o -15 7 1 2.80 12.22 16.91 o -13 7 1 553.89 576.71 28.97 o -11 7 1 4848.23 5010.54 71.65 o -9 7 1 4653.35 4624.64 61.76 o -7 7 1 94186.80 93298.34 546.29 o -5 7 1 58870.83 59529.35 274.97 o -3 7 1 21033.82 21806.29 140.52 o -1 7 1 95420.00 99381.45 544.96 o 1 7 1 3005.04 3357.37 41.76 o 3 7 1 28011.40 28723.17 153.31 o 5 7 1 7678.57 7069.89 58.96 o 7 7 1 17673.88 17650.93 135.39 o 9 7 1 10218.30 10192.77 94.72 o 11 7 1 28.75 15.86 17.68 o 13 7 1 15351.66 15836.84 141.47 o 15 7 1 15708.62 15928.09 133.14 o 17 7 1 3216.09 3117.60 61.05 o 19 7 1 32375.52 32713.71 355.64 o 21 7 1 5215.41 5824.93 179.02 o 23 7 1 250.52 154.39 52.56 o -22 8 1 30298.38 31189.60 362.09 o -20 8 1 17753.47 18460.93 268.01 o -18 8 1 3283.69 3018.28 82.78 o -16 8 1 123.17 57.11 21.35 o -14 8 1 1181.42 1017.60 65.36 o -12 8 1 5705.55 5515.75 96.71 o -10 8 1 7455.08 7798.91 86.42 o -8 8 1 73660.80 74819.61 516.38 o -6 8 1 96516.97 96690.73 528.25 o -4 8 1 0.67 68.39 14.40 o -2 8 1 29588.26 28784.13 176.41 o 0 8 1 7066.35 7431.11 67.07 o 2 8 1 2799.62 2724.80 33.90 o 4 8 1 1733.74 1767.20 32.42 o 6 8 1 45579.47 45505.67 292.59 o 8 8 1 17519.37 17814.39 153.19 o 10 8 1 307.82 237.38 32.14 o 12 8 1 2710.32 2488.43 74.06 o 14 8 1 18711.86 18567.42 188.56 o 16 8 1 2667.56 2599.19 88.24 o 18 8 1 13048.49 13183.69 165.82 o 20 8 1 26347.42 28226.74 307.54 o -19 9 1 2177.34 2308.33 145.51 o -17 9 1 485.37 484.47 34.06 o -15 9 1 3461.72 2896.17 87.85 o -13 9 1 125.43 70.67 36.53 o -11 9 1 4846.52 5333.99 81.22 o -9 9 1 4691.70 4632.08 74.88 o -7 9 1 68974.01 70129.19 483.68 o -5 9 1 14196.47 13900.46 132.73 o -3 9 1 2540.88 2445.44 35.09 o -1 9 1 2842.33 2824.51 48.13 o 1 9 1 85.15 91.83 16.64 o 3 9 1 976.20 731.00 35.81 o 5 9 1 9672.61 9713.89 112.54 o 7 9 1 21592.86 22171.34 200.90 o 9 9 1 5306.15 5456.46 82.97 o 11 9 1 316.78 271.56 54.48 o 13 9 1 4833.00 4601.76 103.38 o 15 9 1 2254.47 1900.49 73.05 o 17 9 1 5.56 0.00 45.68 o 19 9 1 13229.41 12977.47 196.82 o -18 10 1 2168.71 2020.74 96.97 o -16 10 1 935.85 877.28 69.07 o -14 10 1 74.65 15.69 47.52 o -12 10 1 1670.98 1569.43 60.60 o -10 10 1 229.62 240.25 37.07 o -8 10 1 12833.15 12984.59 153.01 o -6 10 1 11342.75 11583.35 130.20 o -4 10 1 995.31 836.13 35.30 o -2 10 1 234.89 116.45 23.63 o 0 10 1 33.00 6.04 21.87 o 2 10 1 2955.53 2685.43 56.43 o 4 10 1 2031.01 1864.42 47.14 o 6 10 1 6517.91 6429.15 89.07 o 8 10 1 70.94 107.57 27.88 o 10 10 1 3410.83 3361.20 103.15 o 12 10 1 78.40 85.11 50.26 o 14 10 1 1354.98 1148.36 78.80 o 16 10 1 278.08 40.65 54.51 o 18 10 1 576.52 569.93 84.96 o -15 11 1 441.36 383.56 64.39 o -13 11 1 1407.12 1295.17 76.31 o -11 11 1 6272.37 6144.21 124.72 o -9 11 1 12.14 27.81 40.38 o -7 11 1 1.40 16.82 39.23 o -5 11 1 811.68 773.08 50.56 o -3 11 1 4036.61 4112.12 92.33 o -1 11 1 2105.98 1863.99 182.39 o 1 11 1 2305.98 2102.52 120.53 o 3 11 1 6855.57 6992.02 123.02 o 5 11 1 27.07 63.20 38.03 o 7 11 1 2191.51 2472.76 88.53 o 9 11 1 483.34 615.82 63.24 o 11 11 1 3951.59 3924.65 100.59 o 13 11 1 546.69 331.19 61.74 o 15 11 1 1838.39 1563.50 90.81 o -12 12 1 9063.62 9147.52 201.82 o -10 12 1 1914.66 2145.96 168.55 o -8 12 1 6670.78 6772.05 153.27 o -6 12 1 4639.68 4652.00 118.17 o -4 12 1 5870.83 5758.61 188.59 o -2 12 1 8241.67 8013.02 364.77 o 0 12 1 2039.84 1965.53 136.21 o 2 12 1 13252.48 13009.65 481.44 o 4 12 1 56.93 11.17 47.10 o 6 12 1 6852.76 7424.85 134.11 o 8 12 1 1855.70 2050.93 85.27 o 10 12 1 3919.23 4227.37 105.99 o 12 12 1 4072.54 3868.15 98.35 o -9 13 1 1554.13 1531.65 96.70 o -7 13 1 11477.82 12425.17 300.24 o -5 13 1 528.32 542.79 111.99 o -3 13 1 7037.21 7134.61 236.34 o -1 13 1 11773.64 11984.61 304.36 o 1 13 1 6685.32 7285.24 230.19 o 3 13 1 107.45 11.96 73.19 o 5 13 1 3558.34 3376.94 176.45 o 7 13 1 5856.44 5792.69 130.51 o 9 13 1 80.90 90.72 45.75 o -26 0 2 3960.75 4011.53 98.11 o -24 0 2 2680.74 2417.90 72.08 o -22 0 2 1184.71 789.28 47.62 o -20 0 2 2347.82 1512.06 46.21 o -18 0 2 13702.71 14420.08 130.44 o -16 0 2 12018.31 13223.57 88.58 o -14 0 2 125030.48 124327.62 612.43 o -12 0 2 32503.37 30096.90 162.04 o -10 0 2 305.60 252.92 20.11 o -8 0 2 52628.77 52480.69 375.53 o -6 0 2 26303.23 25733.93 285.91 o -4 0 2 87035.34 90585.73 456.93 o -2 0 2 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