data_2019713 _cell_angle_alpha 90.000 _cell_angle_beta 96.374 _cell_angle_gamma 90.000 _cell_length_a 11.8377 _cell_length_b 18.6636 _cell_length_c 9.8566 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file fg3328Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.76 _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+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 42111.05 41998.12 591.19 o 2 0 0 2223.92 2870.60 50.02 o 3 0 0 41203.86 40769.86 574.50 o 4 0 0 3161.51 3159.95 63.34 o 5 0 0 9126.37 8993.00 186.09 o 6 0 0 6497.40 6397.61 117.96 o 7 0 0 19452.38 18870.79 296.29 o 8 0 0 3252.76 3459.32 83.54 o 9 0 0 49.95 29.68 13.54 o 10 0 0 772.62 724.21 40.96 o 11 0 0 1576.73 1396.80 66.57 o 12 0 0 5811.56 5400.30 247.48 o 13 0 0 4263.64 3711.22 143.64 o 14 0 0 501.66 427.48 72.25 o 1 1 0 874.57 782.57 11.04 o 2 1 0 210.80 189.63 8.51 o 3 1 0 249.16 280.25 14.81 o 4 1 0 135.92 153.54 8.95 o 5 1 0 1128.35 1011.19 23.37 o 6 1 0 1984.20 2010.52 37.88 o 7 1 0 2384.53 2565.97 51.79 o 8 1 0 3765.97 3772.45 62.43 o 9 1 0 662.50 656.47 25.77 o 10 1 0 446.47 443.36 23.75 o 11 1 0 89.19 88.42 17.29 o 12 1 0 76.29 94.22 23.69 o 13 1 0 37.10 32.73 20.69 o 14 1 0 202.47 189.18 33.94 o 0 2 0 14154.41 14270.82 177.38 o 1 2 0 21154.75 22052.50 180.32 o 2 2 0 22639.36 22962.04 231.54 o 3 2 0 1434.94 1376.64 23.58 o 4 2 0 20.58 104.94 15.04 o 5 2 0 5684.75 5633.32 73.16 o 6 2 0 23321.84 22911.09 245.67 o 7 2 0 4098.51 3716.55 59.67 o 8 2 0 625.93 709.19 25.73 o 9 2 0 122.79 108.84 16.11 o 10 2 0 1100.83 1002.17 33.41 o 11 2 0 1316.72 1338.20 53.78 o 12 2 0 2898.48 2536.70 78.67 o 13 2 0 445.46 448.19 40.98 o 14 2 0 134.44 96.17 28.32 o 1 3 0 4236.65 3930.27 50.55 o 2 3 0 6300.55 6591.48 73.96 o 3 3 0 8916.82 8514.46 95.74 o 4 3 0 15522.17 15216.16 164.10 o 5 3 0 1666.38 1692.01 32.39 o 6 3 0 2338.31 2658.95 45.93 o 7 3 0 1459.35 1341.58 32.44 o 8 3 0 8303.32 8062.43 108.62 o 9 3 0 9085.48 9051.95 122.01 o 10 3 0 4933.75 4727.00 89.20 o 11 3 0 250.07 258.96 29.65 o 12 3 0 16.87 0.00 15.66 o 13 3 0 316.07 274.25 34.12 o 14 3 0 717.11 836.44 55.41 o 0 4 0 213.66 224.49 10.49 o 1 4 0 19741.70 20526.50 180.30 o 2 4 0 20730.63 21176.95 234.76 o 3 4 0 896.57 973.16 20.63 o 4 4 0 5119.68 5303.94 68.23 o 5 4 0 374.65 391.61 15.94 o 6 4 0 321.88 287.66 15.47 o 7 4 0 0.06 5.99 7.35 o 8 4 0 1.21 15.66 9.31 o 9 4 0 469.48 502.32 24.76 o 10 4 0 2.31 16.12 11.46 o 11 4 0 620.13 621.62 34.16 o 12 4 0 0.16 0.00 14.31 o 13 4 0 0.02 0.00 18.28 o 14 4 0 148.10 121.59 29.54 o 1 5 0 2043.97 2224.26 31.60 o 2 5 0 70630.09 70385.51 693.32 o 3 5 0 45976.46 46693.71 467.34 o 4 5 0 14355.80 14775.30 162.35 o 5 5 0 5350.83 5481.80 74.07 o 6 5 0 221.38 309.79 16.15 o 7 5 0 367.41 351.93 18.77 o 8 5 0 1073.50 1074.43 60.90 o 9 5 0 6782.83 6773.06 100.20 o 10 5 0 4071.31 4091.00 74.56 o 11 5 0 615.63 580.36 34.04 o 12 5 0 51.59 31.10 17.08 o 13 5 0 468.21 396.58 39.39 o 14 5 0 1550.19 1523.49 92.71 o 0 6 0 30047.04 28796.15 721.10 o 1 6 0 13750.29 13498.63 143.94 o 2 6 0 14750.38 14890.54 159.27 o 3 6 0 6743.12 7147.71 86.27 o 4 6 0 3888.73 3912.60 56.44 o 5 6 0 12911.12 13366.94 153.22 o 6 6 0 6015.54 6010.84 84.84 o 7 6 0 3632.65 3692.63 62.36 o 8 6 0 674.80 754.03 31.52 o 9 6 0 219.24 217.27 18.79 o 10 6 0 1686.98 1701.68 53.72 o 11 6 0 1600.98 1667.18 53.36 o 12 6 0 1744.15 1692.18 56.68 o 13 6 0 630.70 628.99 70.48 o 14 6 0 321.04 345.59 58.81 o 1 7 0 651.69 638.60 16.31 o 2 7 0 16.86 62.28 12.19 o 3 7 0 19228.97 20715.72 219.81 o 4 7 0 14826.61 15731.05 174.42 o 5 7 0 2816.15 3163.77 52.18 o 6 7 0 2119.04 2427.14 46.31 o 7 7 0 4.63 13.05 8.92 o 8 7 0 761.32 754.59 28.83 o 9 7 0 544.10 564.29 27.32 o 10 7 0 635.20 674.21 38.76 o 11 7 0 13.77 12.96 15.49 o 12 7 0 83.91 86.36 21.36 o 13 7 0 1.37 20.17 21.29 o 0 8 0 13816.26 13250.21 204.34 o 1 8 0 12079.13 11466.67 128.04 o 2 8 0 8820.91 8715.75 102.74 o 3 8 0 2257.80 2333.71 39.98 o 4 8 0 3970.03 4308.38 73.18 o 5 8 0 3015.50 3087.31 52.42 o 6 8 0 13429.81 14022.16 165.95 o 7 8 0 5356.09 5610.71 84.80 o 8 8 0 653.36 647.45 27.77 o 9 8 0 249.93 258.61 21.42 o 10 8 0 2154.94 2261.07 60.95 o 11 8 0 3121.11 3391.59 80.29 o 12 8 0 1705.48 1745.49 59.17 o 13 8 0 1177.87 1228.79 79.00 o 1 9 0 8.68 20.50 6.06 o 2 9 0 1869.58 1816.28 33.92 o 3 9 0 1751.48 1737.78 34.21 o 4 9 0 2562.32 2680.53 46.83 o 5 9 0 271.86 322.67 17.40 o 6 9 0 43.17 73.85 11.72 o 7 9 0 653.80 736.39 28.09 o 8 9 0 2159.73 2279.37 51.28 o 9 9 0 526.03 582.49 29.15 o 10 9 0 1122.55 998.81 42.38 o 11 9 0 355.35 289.53 31.71 o 12 9 0 3.28 3.20 25.45 o 13 9 0 68.46 16.94 29.82 o 0 10 0 14788.19 14461.03 226.17 o 1 10 0 3380.23 3175.88 55.29 o 2 10 0 91.39 67.93 8.94 o 3 10 0 70.76 64.38 10.79 o 4 10 0 1733.59 1794.27 37.74 o 5 10 0 5757.06 6199.17 102.47 o 6 10 0 2955.59 3111.56 57.25 o 7 10 0 606.32 562.97 26.92 o 8 10 0 2175.73 2274.12 52.07 o 9 10 0 0.03 0.00 14.62 o 10 10 0 198.73 301.05 27.91 o 11 10 0 407.31 407.45 49.81 o 12 10 0 1027.49 1035.26 55.98 o 13 10 0 818.50 648.62 60.62 o 1 11 0 3881.20 3967.82 65.02 o 2 11 0 12104.80 12049.57 140.98 o 3 11 0 10488.29 10559.12 128.19 o 4 11 0 12596.51 12906.19 153.58 o 5 11 0 4070.98 4232.08 68.55 o 6 11 0 57.37 96.51 13.74 o 7 11 0 16.64 13.61 11.14 o 8 11 0 7285.33 7285.70 109.55 o 9 11 0 4207.68 4125.44 123.59 o 10 11 0 885.04 974.52 48.86 o 11 11 0 600.79 545.49 41.77 o 12 11 0 125.66 118.52 34.32 o 0 12 0 938.40 890.41 34.58 o 1 12 0 45.99 91.91 11.82 o 2 12 0 15.43 18.33 8.01 o 3 12 0 93.73 107.61 12.25 o 4 12 0 195.10 255.13 19.28 o 5 12 0 18.33 42.68 11.13 o 6 12 0 2022.88 1994.83 46.09 o 7 12 0 3.33 7.38 12.26 o 8 12 0 81.52 48.86 15.85 o 9 12 0 451.50 452.80 54.97 o 10 12 0 43.61 35.56 20.00 o 11 12 0 26.76 52.42 25.76 o 12 12 0 89.06 96.95 31.70 o 1 13 0 4966.02 4894.26 71.03 o 2 13 0 8171.40 7997.81 104.45 o 3 13 0 4857.64 4832.74 73.70 o 4 13 0 6261.84 6439.28 151.75 o 5 13 0 2492.61 2497.24 51.59 o 6 13 0 456.41 384.72 30.95 o 7 13 0 332.90 332.70 25.65 o 8 13 0 1777.11 2059.50 58.11 o 9 13 0 1544.30 1787.29 124.04 o 10 13 0 818.63 844.35 90.62 o 11 13 0 187.80 209.35 36.59 o 0 14 0 2279.55 2125.30 77.39 o 1 14 0 1091.63 1074.03 28.93 o 2 14 0 380.96 391.79 21.96 o 3 14 0 171.83 172.71 15.82 o 4 14 0 495.38 518.39 24.13 o 5 14 0 1643.96 1739.43 47.97 o 6 14 0 4364.01 4432.92 85.83 o 7 14 0 2239.36 2335.87 68.31 o 8 14 0 100.70 111.17 24.63 o 9 14 0 35.15 45.09 23.58 o 10 14 0 521.67 735.30 53.17 o 11 14 0 633.50 678.08 54.60 o 1 15 0 291.74 299.07 17.47 o 2 15 0 124.91 120.80 14.98 o 3 15 0 789.09 783.48 31.54 o 4 15 0 2240.80 2142.68 83.44 o 5 15 0 17.27 29.84 21.75 o 6 15 0 9.48 42.86 17.52 o 7 15 0 8.99 28.53 17.53 o 8 15 0 6.43 11.29 20.02 o 9 15 0 244.34 183.91 33.31 o 10 15 0 19.58 21.94 23.96 o 11 15 0 61.32 0.00 24.54 o 0 16 0 3134.36 3177.22 80.15 o 1 16 0 3916.04 3895.37 65.07 o 2 16 0 300.37 353.73 22.92 o 3 16 0 9.08 23.23 14.28 o 4 16 0 2012.88 2081.37 97.01 o 5 16 0 4474.66 4580.63 99.75 o 6 16 0 5146.81 5080.23 109.85 o 7 16 0 2120.99 2125.36 68.33 o 8 16 0 1131.08 998.42 56.87 o 9 16 0 133.88 56.71 34.03 o 10 16 0 304.31 341.13 51.77 o 1 17 0 44.15 61.50 16.56 o 2 17 0 983.70 1026.06 49.95 o 3 17 0 799.06 867.12 44.09 o 4 17 0 1053.04 1225.27 48.54 o 5 17 0 10.32 15.25 16.57 o 6 17 0 121.50 125.68 33.46 o 7 17 0 0.28 0.00 16.81 o 8 17 0 13.95 42.18 24.73 o 9 17 0 150.73 213.07 74.21 o 0 18 0 1972.39 1783.66 130.89 o 1 18 0 2167.27 2149.12 101.33 o 2 18 0 391.02 361.01 49.72 o 3 18 0 6.01 19.61 15.82 o 4 18 0 100.16 124.50 23.29 o 5 18 0 792.36 895.94 55.98 o 6 18 0 1556.77 1504.28 59.29 o 7 18 0 446.17 530.77 45.58 o 8 18 0 311.35 276.83 38.76 o 9 18 0 59.26 0.00 25.85 o 1 19 0 56.65 55.18 29.55 o 2 19 0 1804.27 1964.78 99.93 o 3 19 0 1762.97 1505.60 89.22 o 4 19 0 1682.35 1694.68 95.82 o 5 19 0 405.16 478.83 61.76 o 6 19 0 10.71 8.74 23.92 o 7 19 0 360.76 385.78 54.77 o 8 19 0 980.97 1193.89 67.74 o 0 20 0 34.11 11.23 40.56 o 1 20 0 80.36 115.08 35.62 o 2 20 0 32.79 33.46 30.14 o 3 20 0 43.03 64.45 34.04 o 4 20 0 302.00 294.20 56.61 o 5 20 0 36.47 64.82 36.48 o 6 20 0 79.35 118.60 43.94 o 7 20 0 70.17 49.25 33.82 o 1 21 0 569.01 604.56 122.20 o 2 21 0 1004.43 943.19 130.89 o 3 21 0 1279.50 1371.18 95.22 o 4 21 0 1302.53 1270.75 92.04 o 5 21 0 92.96 73.62 41.61 o 0 22 0 1004.54 1037.06 124.08 o 1 22 0 364.23 414.71 63.27 o 2 22 0 88.07 134.69 45.31 o 3 22 0 29.26 33.08 37.45 o 4 22 0 368.66 368.61 122.24 o -14 1 1 1531.59 1487.01 68.94 o -13 1 1 2388.28 2303.44 107.81 o -12 1 1 756.23 755.57 34.66 o -11 1 1 253.54 243.61 21.38 o -10 1 1 208.71 225.88 19.30 o -9 1 1 2856.88 2866.00 62.21 o -8 1 1 7275.41 6907.54 96.99 o -7 1 1 12168.58 11647.30 140.88 o -6 1 1 2356.16 2081.69 39.32 o -5 1 1 133.63 98.01 10.26 o -4 1 1 7262.65 7296.09 87.36 o -3 1 1 15110.43 15300.52 161.75 o -2 1 1 23019.54 22543.99 228.77 o -1 1 1 28072.08 28719.82 234.39 o 0 1 1 18809.79 19007.13 164.44 o 1 1 1 2280.80 2190.50 24.06 o 2 1 1 5588.20 5643.16 54.06 o 3 1 1 4339.61 4156.77 50.88 o 4 1 1 9123.68 8696.67 109.55 o 5 1 1 2836.38 2506.33 39.43 o 6 1 1 9347.93 9549.33 113.98 o 7 1 1 18.34 16.84 8.49 o 8 1 1 4939.86 4756.74 71.90 o 9 1 1 4921.10 4573.65 73.08 o 10 1 1 1663.96 1519.07 45.35 o 11 1 1 2999.39 2919.92 115.75 o 12 1 1 1402.08 1341.64 58.33 o 13 1 1 0.30 0.00 18.35 o 14 1 1 773.47 704.61 50.99 o -14 2 1 86.27 96.36 26.92 o -13 2 1 513.00 426.99 50.45 o -12 2 1 2310.42 2298.18 64.10 o -11 2 1 1671.48 1559.16 44.34 o -10 2 1 2106.90 1952.73 52.59 o -9 2 1 3675.98 3564.00 66.78 o -8 2 1 70.17 93.88 12.65 o -7 2 1 5313.50 5461.29 79.05 o -6 2 1 12087.80 12445.69 145.24 o -5 2 1 9047.73 8937.34 107.11 o -4 2 1 10763.40 10478.47 118.68 o -3 2 1 6829.32 6769.43 79.06 o -2 2 1 10837.97 10769.97 105.68 o -1 2 1 5584.15 5452.56 60.58 o 0 2 1 153.79 84.77 4.29 o 1 2 1 34263.57 34070.98 262.44 o 2 2 1 13028.74 13547.87 121.36 o 3 2 1 4331.22 4203.00 47.48 o 4 2 1 368.93 429.40 15.24 o 5 2 1 1648.20 1498.55 31.74 o 6 2 1 5792.73 5411.86 73.31 o 7 2 1 5331.84 4902.96 79.70 o 8 2 1 4858.85 4679.25 71.49 o 9 2 1 1030.28 1013.43 30.73 o 10 2 1 28.58 31.64 20.03 o 11 2 1 160.89 140.51 28.50 o 12 2 1 325.90 300.87 40.61 o 13 2 1 1503.36 1414.31 62.51 o 14 2 1 1267.86 1116.25 70.74 o -14 3 1 86.19 27.43 23.43 o -13 3 1 292.80 304.68 35.19 o -12 3 1 616.03 608.99 40.53 o -11 3 1 35.55 36.39 14.67 o -10 3 1 708.52 773.84 31.63 o -9 3 1 1131.32 1165.93 34.97 o -8 3 1 4614.10 4608.75 73.71 o -7 3 1 1237.74 1258.81 32.24 o -6 3 1 4316.01 4165.14 62.90 o -5 3 1 356.81 332.77 14.97 o -4 3 1 2262.37 2431.53 55.34 o -3 3 1 92.67 127.01 7.95 o -2 3 1 1569.42 1665.78 27.61 o -1 3 1 6758.45 6373.31 77.28 o 0 3 1 3775.85 4071.39 40.28 o 1 3 1 1187.84 1197.50 14.34 o 2 3 1 183.91 187.98 6.37 o 3 3 1 9470.69 9282.29 100.19 o 4 3 1 6114.77 6145.97 75.13 o 5 3 1 401.12 327.65 13.87 o 6 3 1 389.91 338.39 15.64 o 7 3 1 250.28 346.36 17.30 o 8 3 1 1086.49 1057.41 34.15 o 9 3 1 1.13 13.11 9.35 o 10 3 1 526.59 537.55 38.12 o 11 3 1 1288.74 1198.41 52.08 o 12 3 1 63.67 52.50 20.83 o 13 3 1 2.39 8.52 19.55 o 14 3 1 11.72 18.10 24.33 o -14 4 1 37.72 40.70 23.25 o -13 4 1 217.52 190.35 25.52 o -12 4 1 1137.60 1228.08 48.27 o -11 4 1 7246.10 7004.88 145.81 o -10 4 1 1492.77 1448.44 41.52 o -9 4 1 1799.12 1791.10 44.34 o -8 4 1 298.98 334.67 19.93 o -7 4 1 7212.78 7163.42 97.72 o -6 4 1 6283.31 5985.74 82.41 o -5 4 1 27659.41 27867.14 292.70 o -4 4 1 35907.38 35961.78 366.88 o -3 4 1 25806.79 25501.94 262.46 o -2 4 1 1101.10 1151.91 23.47 o -1 4 1 52052.02 52083.43 520.22 o 0 4 1 5342.35 5232.32 50.63 o 1 4 1 9671.60 9991.27 98.40 o 2 4 1 40935.23 40709.56 374.97 o 3 4 1 6709.72 6682.43 78.83 o 4 4 1 1160.47 1300.08 25.94 o 5 4 1 1898.73 1860.66 34.54 o 6 4 1 6810.88 6620.97 87.21 o 7 4 1 5727.38 5646.30 80.42 o 8 4 1 6703.70 6903.53 119.64 o 9 4 1 1323.99 1322.10 72.28 o 10 4 1 219.32 199.85 21.65 o 11 4 1 2709.88 2570.06 104.09 o 12 4 1 2554.81 2571.36 86.43 o 13 4 1 2234.22 2006.94 75.41 o 14 4 1 1812.90 1789.89 75.30 o -14 5 1 333.40 241.35 35.34 o -13 5 1 131.23 100.80 22.87 o -12 5 1 557.92 532.99 44.09 o -11 5 1 123.00 124.66 18.93 o -10 5 1 27.12 16.02 11.92 o -9 5 1 725.35 687.78 28.83 o -8 5 1 435.23 427.34 22.17 o -7 5 1 1694.47 1719.83 39.00 o -6 5 1 7.89 55.27 9.14 o -5 5 1 112.61 143.89 11.60 o -4 5 1 118.85 135.19 10.21 o -3 5 1 7004.79 6680.58 80.79 o -2 5 1 27.01 41.51 4.75 o -1 5 1 2215.61 2416.62 41.87 o 0 5 1 1493.05 1316.79 17.50 o 1 5 1 60.21 56.80 4.50 o 2 5 1 291.87 323.45 10.07 o 3 5 1 7267.88 7317.65 96.82 o 4 5 1 8235.27 8356.80 99.54 o 5 5 1 490.98 439.10 17.71 o 6 5 1 1.40 8.57 7.52 o 7 5 1 21.13 14.39 8.03 o 8 5 1 1.00 9.10 8.97 o 9 5 1 1006.18 1007.83 44.45 o 10 5 1 590.16 538.13 31.01 o 11 5 1 331.48 331.14 30.27 o 12 5 1 2.35 10.41 18.12 o 13 5 1 34.97 31.72 21.57 o -14 6 1 1.04 7.32 34.23 o -13 6 1 405.74 370.56 33.70 o -12 6 1 322.40 377.03 31.76 o -11 6 1 1597.58 1686.20 54.75 o -10 6 1 1332.23 1377.77 41.95 o -9 6 1 374.24 391.82 24.79 o -8 6 1 38.50 18.44 10.22 o -7 6 1 1427.24 1507.96 41.36 o -6 6 1 6997.17 7112.07 98.35 o -5 6 1 7594.89 7374.52 94.90 o -4 6 1 4130.04 3993.47 57.61 o -3 6 1 6906.05 6632.43 81.51 o -2 6 1 242.43 313.32 9.86 o -1 6 1 5440.21 5555.37 60.52 o 0 6 1 4060.71 4226.28 59.84 o 1 6 1 10070.17 9998.58 101.11 o 2 6 1 8122.36 8235.27 94.58 o 3 6 1 4723.49 4872.30 63.69 o 4 6 1 60.94 86.11 8.90 o 5 6 1 2032.69 2228.19 40.66 o 6 6 1 1436.54 1517.05 34.32 o 7 6 1 4382.09 4523.43 132.36 o 8 6 1 856.38 916.88 29.93 o 9 6 1 485.54 516.04 28.67 o 10 6 1 340.74 363.09 27.36 o 11 6 1 2372.59 2322.52 63.41 o 12 6 1 1307.61 1298.18 59.95 o 13 6 1 719.22 684.30 49.91 o -13 7 1 878.79 885.44 52.70 o -12 7 1 1502.89 1527.17 54.74 o -11 7 1 421.74 502.77 38.59 o -10 7 1 2149.05 2153.43 53.38 o -9 7 1 5256.73 5320.55 87.60 o -8 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