data_2019813 _cell_angle_alpha 90.000 _cell_angle_beta 109.341 _cell_angle_gamma 90.000 _cell_length_a 18.3240 _cell_length_b 7.1660 _cell_length_c 19.5080 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file zs2324Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L_New in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 16714.84 15515.89 67.61 o 6 0 0 17949.88 15715.88 67.88 o 8 0 0 16631.66 14474.05 66.40 o 10 0 0 6191.05 5680.05 29.25 o 12 0 0 0.24 37.95 3.06 o 14 0 0 3898.07 3771.69 27.83 o 16 0 0 3953.27 3758.50 38.71 o 18 0 0 18.58 4.01 6.26 o 20 0 0 154.57 112.63 10.40 o 22 0 0 1116.24 1160.72 25.88 o 1 1 0 5466.25 5404.40 114.01 o 3 1 0 74610.32 77735.12 405.71 o 5 1 0 42982.33 43172.12 165.15 o 7 1 0 7594.70 7148.42 27.23 o 9 1 0 78.80 73.36 2.08 o 11 1 0 836.48 799.84 6.64 o 13 1 0 307.90 288.31 4.79 o 15 1 0 16.86 9.82 3.06 o 17 1 0 836.86 761.47 11.32 o 19 1 0 1687.28 1634.88 18.42 o 21 1 0 537.32 580.80 19.34 o 0 2 0 828.64 645.34 8.05 o 2 2 0 288.95 263.86 5.00 o 4 2 0 19319.48 19752.76 83.16 o 6 2 0 3706.84 3308.38 16.42 o 8 2 0 6253.30 5847.03 27.80 o 10 2 0 708.14 662.01 5.96 o 12 2 0 116.69 132.39 3.21 o 14 2 0 590.12 630.12 8.78 o 16 2 0 267.67 248.98 9.56 o 18 2 0 240.64 232.38 12.42 o 20 2 0 229.48 223.58 12.16 o 1 3 0 26540.22 24868.56 189.41 o 3 3 0 67939.38 71393.22 417.67 o 5 3 0 39131.14 38040.17 199.53 o 7 3 0 19021.09 18641.83 81.57 o 9 3 0 1726.20 1556.87 10.99 o 11 3 0 1326.39 1157.31 9.01 o 13 3 0 189.36 157.67 4.61 o 15 3 0 87.67 29.21 5.22 o 17 3 0 874.00 757.94 15.44 o 19 3 0 1967.47 1895.00 31.38 o 0 4 0 20818.07 20057.84 192.91 o 2 4 0 9112.05 8983.36 78.42 o 4 4 0 3162.31 2912.79 24.35 o 6 4 0 6202.54 5803.22 37.26 o 8 4 0 3007.99 2929.41 23.85 o 10 4 0 532.30 462.20 7.55 o 12 4 0 557.25 542.40 8.21 o 14 4 0 6.20 7.88 4.61 o 16 4 0 77.83 77.62 7.24 o 18 4 0 41.28 51.16 8.34 o 1 5 0 585.33 540.57 11.40 o 3 5 0 1950.57 1829.97 23.00 o 5 5 0 1395.72 1344.20 19.09 o 7 5 0 1208.83 1081.19 18.99 o 9 5 0 39.14 33.72 3.83 o 11 5 0 114.27 157.74 6.88 o 13 5 0 0.51 64.46 6.98 o 15 5 0 16.15 39.68 5.53 o 17 5 0 31.22 13.61 6.14 o 0 6 0 19544.80 19886.49 224.70 o 2 6 0 10786.00 10542.82 78.93 o 4 6 0 3584.16 3569.67 35.93 o 6 6 0 1160.48 1192.64 23.99 o 8 6 0 3082.00 3057.25 70.12 o 10 6 0 597.10 531.28 15.47 o 12 6 0 19.99 7.16 4.74 o 14 6 0 188.27 168.44 7.72 o 16 6 0 350.90 305.16 14.41 o 1 7 0 317.60 297.25 8.31 o 3 7 0 2133.47 2077.06 36.65 o 5 7 0 2750.88 2760.58 40.29 o 7 7 0 431.57 376.09 16.64 o 9 7 0 332.17 325.42 21.83 o 11 7 0 128.90 109.36 7.35 o 13 7 0 51.17 59.64 7.49 o 0 8 0 92.81 52.78 7.72 o 2 8 0 24.98 -3.24 4.78 o 4 8 0 280.18 216.36 11.93 o 6 8 0 39.17 61.13 13.30 o 8 8 0 15.58 88.10 30.50 o 10 8 0 34.44 59.30 28.80 o 1 9 0 860.19 857.25 15.19 o 3 9 0 864.61 875.47 21.57 o -21 1 1 172.35 242.94 13.49 o -19 1 1 413.74 471.53 10.15 o -17 1 1 70.00 117.77 5.35 o -15 1 1 2031.31 2170.08 16.09 o -13 1 1 22634.91 23024.74 85.30 o -11 1 1 25252.64 24355.08 92.18 o -9 1 1 21646.86 20845.32 74.31 o -7 1 1 9650.94 9559.16 35.10 o -5 1 1 63540.11 67078.07 256.04 o -3 1 1 12965.26 13326.15 52.52 o -1 1 1 41271.93 43337.36 832.14 o 1 1 1 15787.21 16527.59 69.51 o 3 1 1 4647.37 5415.92 21.41 o 5 1 1 1.05 5.47 1.62 o 7 1 1 31.79 23.57 1.78 o 9 1 1 3925.94 3656.30 15.93 o 11 1 1 30546.96 30585.98 114.83 o 13 1 1 10150.47 10126.38 42.09 o 15 1 1 3094.40 3230.63 21.23 o 17 1 1 1456.56 1584.80 16.20 o 19 1 1 1519.32 1605.75 21.59 o 21 1 1 1188.87 1413.13 27.87 o -20 2 1 1.74 7.70 7.61 o -18 2 1 954.10 1093.37 20.95 o -16 2 1 7780.85 7801.31 61.10 o -14 2 1 2312.80 2339.39 16.39 o -12 2 1 1492.77 1503.85 10.16 o -10 2 1 22716.75 22117.96 91.47 o -8 2 1 55509.32 56515.95 236.01 o -6 2 1 44338.01 45631.10 186.91 o -4 2 1 43393.64 44731.76 181.98 o -2 2 1 16952.94 17277.76 93.19 o 0 2 1 3772.65 4396.45 28.87 o 2 2 1 25420.90 25935.81 129.77 o 4 2 1 71.06 71.26 2.33 o 6 2 1 11340.88 12070.25 52.41 o 8 2 1 14444.01 14882.97 68.10 o 10 2 1 2494.96 2502.61 13.77 o 12 2 1 931.58 873.13 7.71 o 14 2 1 5327.55 5127.63 32.18 o 16 2 1 6894.62 6971.78 59.45 o 18 2 1 3339.30 3536.99 45.04 o 20 2 1 822.31 1054.67 22.83 o -21 3 1 64.73 77.71 11.20 o -19 3 1 97.30 90.01 10.64 o -17 3 1 50.12 21.53 6.66 o -15 3 1 13.08 -8.51 4.25 o -13 3 1 94.01 87.54 3.57 o -11 3 1 1642.82 1623.95 11.66 o -9 3 1 6.42 7.21 1.85 o -7 3 1 61.89 44.60 2.89 o -5 3 1 110.42 172.57 4.01 o -3 3 1 1033.88 1180.64 22.82 o -1 3 1 179.28 127.63 7.17 o 1 3 1 64.21 92.29 4.68 o 3 3 1 377.44 399.88 6.16 o 7 3 1 939.69 1029.92 7.69 o 9 3 1 269.54 292.23 5.03 o 11 3 1 162.35 172.42 3.51 o 13 3 1 0.86 -4.30 3.34 o 15 3 1 22.10 7.58 5.64 o 17 3 1 5.61 4.01 6.60 o 19 3 1 17.65 13.56 8.33 o -20 4 1 12.95 32.03 9.00 o -18 4 1 536.24 688.95 15.90 o -16 4 1 1823.96 1933.76 23.28 o -14 4 1 481.91 542.66 10.14 o -12 4 1 3190.00 3181.59 21.03 o -10 4 1 7106.76 6870.42 44.23 o -8 4 1 16005.75 15945.62 112.30 o -6 4 1 20621.36 20423.44 118.08 o -4 4 1 5867.84 5856.73 49.42 o -2 4 1 15643.31 16931.02 141.57 o 0 4 1 5677.69 5593.41 40.97 o 2 4 1 4799.45 4621.14 43.86 o 4 4 1 26.32 24.85 3.49 o 6 4 1 1007.04 1199.13 9.84 o 8 4 1 8405.97 8541.56 53.41 o 10 4 1 1238.39 1195.48 13.84 o 12 4 1 1027.85 953.24 12.34 o 14 4 1 4733.99 4526.46 34.30 o 16 4 1 3209.78 3209.00 35.86 o 18 4 1 1935.91 2052.89 29.90 o -17 5 1 28.07 27.95 5.99 o -15 5 1 846.65 838.76 24.98 o -13 5 1 7858.18 7911.92 81.05 o -11 5 1 7144.13 7155.88 50.95 o -9 5 1 4237.95 4340.80 46.40 o -7 5 1 4436.36 4831.63 40.48 o -5 5 1 10133.34 10157.47 74.21 o -3 5 1 12096.95 11622.43 133.92 o -1 5 1 10368.78 10358.77 70.19 o 1 5 1 2187.17 2119.55 17.95 o 3 5 1 3.71 10.85 4.67 o 5 5 1 11.48 22.81 5.87 o 7 5 1 12.18 -2.31 2.85 o 9 5 1 2232.90 2219.45 18.96 o 11 5 1 9244.79 9084.96 82.02 o 13 5 1 4000.48 3959.79 36.65 o 15 5 1 1133.61 1072.94 16.76 o 17 5 1 555.11 562.14 15.44 o -16 6 1 111.52 106.81 8.32 o -14 6 1 73.41 81.07 6.58 o -12 6 1 27.28 14.78 4.74 o -10 6 1 104.71 67.88 5.48 o -8 6 1 315.98 264.78 17.93 o -6 6 1 113.54 87.85 7.84 o -4 6 1 230.82 165.71 8.83 o -2 6 1 16.47 60.16 8.06 o 0 6 1 255.79 285.75 24.25 o 2 6 1 21.33 43.51 12.36 o 4 6 1 182.04 232.45 8.16 o 6 6 1 356.45 374.95 13.64 o 8 6 1 86.84 104.11 6.21 o 10 6 1 260.86 235.67 11.46 o 12 6 1 7.42 7.79 5.10 o 14 6 1 210.87 197.18 8.54 o 16 6 1 201.78 177.87 8.26 o -13 7 1 978.27 981.23 30.85 o -11 7 1 865.90 765.40 26.27 o -9 7 1 1772.60 1720.12 38.67 o -7 7 1 1245.21 1349.98 41.80 o -5 7 1 2003.44 2157.10 33.50 o -3 7 1 1499.35 1615.41 18.70 o -1 7 1 1201.11 1229.42 16.31 o 1 7 1 243.19 233.68 7.72 o 3 7 1 0.04 1.67 4.92 o 5 7 1 60.43 71.65 12.32 o 7 7 1 193.76 189.94 14.25 o 9 7 1 135.85 131.74 12.10 o 11 7 1 778.64 716.09 23.36 o 13 7 1 703.98 676.21 17.28 o -10 8 1 1048.38 1097.91 67.77 o -8 8 1 2054.30 2133.70 54.97 o -6 8 1 2283.74 2514.92 51.73 o -4 8 1 1516.38 1500.68 40.82 o -2 8 1 652.53 692.34 12.10 o 0 8 1 261.89 285.75 10.05 o 2 8 1 80.89 54.42 5.62 o 4 8 1 13.81 -10.05 5.02 o 6 8 1 238.74 232.39 16.90 o 8 8 1 774.21 762.44 55.91 o 10 8 1 166.53 157.57 33.89 o -3 9 1 18.94 14.40 6.72 o -1 9 1 50.11 45.02 6.46 o 1 9 1 28.30 28.54 6.65 o 3 9 1 0.22 8.34 9.89 o -22 0 2 528.16 692.56 20.24 o -20 0 2 1092.86 1275.41 25.83 o -18 0 2 4781.35 5230.36 54.18 o -16 0 2 5905.87 5908.98 48.92 o -14 0 2 26936.06 26394.97 146.21 o -12 0 2 26345.78 25872.85 122.52 o -10 0 2 7606.19 7677.90 38.33 o -8 0 2 5275.51 5730.25 29.65 o -4 0 2 1663.17 1318.12 10.25 o -2 0 2 65815.22 67918.47 559.11 o 2 0 2 112583.20 123879.44 821.68 o 4 0 2 15315.03 16083.09 74.04 o 6 0 2 61000.25 61096.01 287.39 o 8 0 2 26004.80 22738.01 112.96 o 10 0 2 35094.58 33538.11 156.51 o 12 0 2 22932.24 23764.22 119.29 o 14 0 2 2909.97 3321.20 27.44 o 16 0 2 1871.43 2102.54 30.86 o 18 0 2 2171.64 2515.87 34.85 o 20 0 2 225.16 283.40 14.28 o -21 1 2 886.65 997.99 18.60 o -19 1 2 987.69 1099.18 14.76 o -17 1 2 1587.71 1586.17 14.84 o -15 1 2 3633.12 3504.24 21.30 o -13 1 2 1193.11 1137.80 8.51 o -11 1 2 919.16 772.13 6.32 o -9 1 2 1952.16 1704.17 8.47 o -7 1 2 178.28 252.78 2.92 o -5 1 2 1052.13 674.18 4.73 o -3 1 2 26200.27 29192.77 115.00 o -1 1 2 377.38 398.77 3.10 o 1 1 2 17485.07 18254.12 67.64 o 3 1 2 9527.17 10074.82 38.13 o 5 1 2 20283.83 20708.97 77.27 o 7 1 2 18075.29 18451.34 68.70 o 9 1 2 11692.70 11934.15 46.91 o 11 1 2 6689.70 6245.17 27.44 o 13 1 2 6514.47 6311.08 29.81 o 15 1 2 1986.04 2194.93 17.00 o 17 1 2 63.20 103.38 5.42 o 19 1 2 37.31 14.61 6.05 o 21 1 2 6.67 15.14 9.65 o -22 2 2 279.27 341.11 14.64 o -20 2 2 72.39 105.57 10.26 o -18 2 2 339.93 330.84 13.00 o -16 2 2 870.87 835.41 13.40 o -14 2 2 3366.32 3258.28 19.89 o -12 2 2 883.82 905.78 7.55 o -10 2 2 425.62 488.37 5.62 o -8 2 2 195.43 187.53 3.81 o -6 2 2 7267.72 8215.25 37.11 o -4 2 2 13961.89 14841.78 62.39 o -2 2 2 27017.68 29296.59 168.52 o 0 2 2 9987.39 10355.77 60.44 o 2 2 2 8094.92 8868.34 40.95 o 4 2 2 1498.45 1407.05 10.71 o 6 2 2 9251.99 9207.45 41.63 o 8 2 2 10616.83 10762.27 47.18 o 10 2 2 10918.53 11077.56 48.27 o 12 2 2 2170.26 2141.47 13.48 o 14 2 2 53.56 41.32 4.42 o 16 2 2 185.49 179.60 9.73 o 18 2 2 101.41 127.47 10.72 o 20 2 2 69.04 89.58 9.65 o -21 3 2 1564.28 1684.51 32.41 o -19 3 2 3876.37 4068.80 46.98 o -17 3 2 6105.88 6026.34 53.09 o -15 3 2 4029.50 4045.46 31.66 o -13 3 2 1564.50 1572.10 12.20 o -11 3 2 14812.94 14959.82 66.61 o -9 3 2 20468.13 20711.06 90.93 o -7 3 2 4775.90 4831.58 23.70 o -5 3 2 17207.00 16867.09 86.01 o -3 3 2 1428.72 1294.71 18.75 o -1 3 2 1277.13 1261.59 10.07 o 1 3 2 14036.82 14563.81 90.92 o 3 3 2 62217.23 64859.40 312.64 o 5 3 2 69968.32 70489.74 340.00 o 7 3 2 33911.05 33126.00 142.32 o 9 3 2 11483.67 11156.46 51.72 o 11 3 2 2355.03 2360.08 14.20 o 13 3 2 7658.69 7896.06 48.38 o 15 3 2 3773.56 4054.32 38.52 o 17 3 2 207.83 286.57 11.59 o 19 3 2 50.79 25.23 8.13 o -20 4 2 172.70 173.08 12.78 o -18 4 2 134.65 124.43 8.67 o -16 4 2 680.20 664.90 13.16 o -14 4 2 3199.85 3169.22 25.87 o -12 4 2 3321.95 3448.11 21.38 o -10 4 2 29.05 42.01 3.67 o -8 4 2 63.32 38.68 3.55 o -6 4 2 5369.27 5432.30 34.91 o -4 4 2 700.88 819.63 13.03 o -2 4 2 5148.61 5449.38 42.06 o 0 4 2 14360.95 13490.19 88.94 o 2 4 2 5401.59 4789.77 34.36 o 4 4 2 2222.04 2111.17 16.35 o 6 4 2 4720.58 4627.33 28.74 o 8 4 2 8468.95 8489.81 49.69 o 10 4 2 10457.29 10338.24 56.31 o 12 4 2 2483.63 2511.51 20.02 o 14 4 2 253.10 264.08 7.91 o 16 4 2 319.75 347.11 11.76 o 18 4 2 662.97 752.45 19.66 o -19 5 2 58.25 63.40 10.25 o -17 5 2 77.09 63.30 6.70 o -15 5 2 132.13 91.03 7.06 o -13 5 2 506.87 398.01 13.64 o -11 5 2 1096.90 1038.89 14.91 o -9 5 2 174.23 151.17 5.69 o -7 5 2 228.32 271.57 8.33 o -5 5 2 1.76 21.08 4.80 o -3 5 2 53.93 167.67 6.34 o -1 5 2 191.08 250.83 7.06 o 1 5 2 238.98 335.46 6.75 o 3 5 2 936.91 927.95 15.64 o 5 5 2 1027.52 1113.23 12.28 o 7 5 2 502.57 500.16 7.97 o 9 5 2 2369.07 2172.23 19.34 o 11 5 2 685.92 645.67 14.02 o 13 5 2 319.67 344.06 10.79 o 15 5 2 128.82 139.41 7.63 o 17 5 2 141.73 138.78 9.12 o -16 6 2 1322.32 1388.71 20.22 o -14 6 2 2590.69 2584.74 32.37 o -12 6 2 2250.77 2173.55 35.28 o -10 6 2 1211.56 1079.46 14.87 o -8 6 2 324.62 298.63 13.48 o -6 6 2 364.20 361.06 12.59 o -4 6 2 28.91 7.14 3.56 o -2 6 2 4514.33 4342.82 33.64 o 0 6 2 4621.99 4598.97 41.21 o 2 6 2 4367.17 4497.35 42.25 o 4 6 2 4015.10 4323.32 47.60 o 6 6 2 4301.43 4340.15 68.12 o 8 6 2 3035.18 3073.03 57.92 o 10 6 2 4655.03 4490.51 86.47 o 12 6 2 1544.78 1548.44 27.12 o 14 6 2 461.82 502.00 12.14 o -13 7 2 48.80 31.43 6.88 o -11 7 2 125.98 123.19 6.71 o -9 7 2 353.26 335.73 17.73 o -7 7 2 2.66 -15.96 8.89 o -5 7 2 92.86 35.91 9.76 o -3 7 2 58.74 42.80 5.15 o -1 7 2 1.77 3.20 4.62 o 1 7 2 480.14 509.88 10.35 o 3 7 2 1784.03 1817.59 27.78 o 5 7 2 1529.51 1468.40 31.78 o 7 7 2 2459.71 2349.78 63.97 o 9 7 2 787.31 718.20 33.40 o 11 7 2 434.12 460.53 15.28 o 13 7 2 551.18 560.99 16.71 o -10 8 2 21.21 42.13 33.04 o -8 8 2 94.58 104.42 25.01 o -6 8 2 28.20 71.48 14.00 o -4 8 2 61.70 43.64 5.88 o -2 8 2 11.15 2.95 4.98 o 0 8 2 4.76 6.78 5.26 o 2 8 2 127.19 118.43 7.79 o 4 8 2 4.07 4.70 6.15 o 6 8 2 356.59 333.65 23.23 o 8 8 2 197.27 169.43 33.89 o -3 9 2 60.48 74.74 7.46 o -1 9 2 115.38 112.30 7.77 o 1 9 2 281.72 253.88 11.90 o 3 9 2 855.12 801.50 38.24 o -21 1 3 68.21 54.53 7.63 o -19 1 3 1922.37 1853.69 19.98 o -17 1 3 1666.60 1568.53 14.80 o -15 1 3 96.30 145.12 4.32 o -13 1 3 1109.46 1118.94 8.36 o -11 1 3 4695.02 4280.14 19.42 o -9 1 3 3228.26 2803.75 12.37 o -7 1 3 12216.57 11969.11 43.31 o -5 1 3 12908.76 12506.78 48.17 o -3 1 3 155202.30 159539.03 904.03 o -1 1 3 82824.88 85774.50 316.82 o 1 1 3 48507.77 49526.57 173.74 o 3 1 3 19859.44 19775.43 68.36 o 5 1 3 35679.87 35461.98 131.96 o 7 1 3 27812.07 27912.48 102.64 o 9 1 3 190.99 137.41 2.85 o 11 1 3 598.62 561.11 6.06 o 13 1 3 959.76 883.10 8.49 o 15 1 3 16.48 23.24 3.74 o 17 1 3 48.07 19.93 4.67 o 19 1 3 793.79 725.80 15.25 o -22 2 3 1547.21 1605.37 28.54 o -20 2 3 1324.38 1258.66 31.41 o -18 2 3 3.54 -7.89 6.06 o -16 2 3 186.19 139.06 7.21 o -14 2 3 231.49 182.98 4.55 o -12 2 3 14.96 14.12 2.21 o -10 2 3 7324.09 7216.92 31.48 o -8 2 3 32851.07 32351.32 139.01 o -6 2 3 64159.73 65371.68 274.13 o -4 2 3 39002.30 38505.14 161.21 o -2 2 3 8500.93 7794.37 40.17 o 0 2 3 30758.57 31931.88 159.29 o 2 2 3 74692.23 75822.46 341.45 o 4 2 3 42210.82 41657.61 171.24 o 6 2 3 683.89 490.98 5.15 o 8 2 3 6593.10 6708.15 30.98 o 10 2 3 4082.11 4088.02 20.80 o 12 2 3 526.38 525.34 6.63 o 14 2 3 320.66 202.93 7.48 o 16 2 3 2959.32 2716.55 39.70 o 18 2 3 2034.58 2095.28 33.47 o 20 2 3 218.70 217.69 11.91 o -21 3 3 22.35 35.20 10.22 o -19 3 3 6.81 0.50 8.06 o -17 3 3 2.08 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