data_2019496 _cell_angle_alpha 90.000 _cell_angle_beta 114.368 _cell_angle_gamma 90.000 _cell_length_a 10.2729 _cell_length_b 9.8483 _cell_length_c 10.6510 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file fg3318Isup2.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 182.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 6548.37 5827.16 416.94 o 3 0 0 4147.74 4370.29 204.07 o 4 0 0 108.59 85.87 21.82 o 5 0 0 5607.11 5180.94 248.67 o 6 0 0 2061.46 1985.31 127.34 o 7 0 0 1209.27 1111.59 83.30 o 8 0 0 104.58 92.73 35.19 o 9 0 0 524.35 514.12 92.16 o 10 0 0 1053.74 965.61 371.21 o 11 0 0 252.96 218.25 103.24 o 12 0 0 24.36 21.32 22.49 o 1 1 0 4206.56 3799.96 155.56 o 2 1 0 8902.65 7125.19 270.71 o 3 1 0 9931.43 9008.34 327.63 o 4 1 0 14195.64 12931.47 418.88 o 5 1 0 181.14 149.49 8.58 o 6 1 0 129.11 155.72 12.33 o 7 1 0 251.41 228.21 15.83 o 8 1 0 171.71 139.29 13.99 o 9 1 0 490.05 389.49 52.50 o 10 1 0 32.49 38.30 10.58 o 11 1 0 14.67 19.19 10.61 o 12 1 0 21.65 47.33 33.30 o 0 2 0 37.81 39.17 6.67 o 1 2 0 30.03 27.86 1.74 o 2 2 0 2416.94 2283.74 63.45 o 3 2 0 1410.78 1420.77 90.17 o 4 2 0 421.06 418.72 23.08 o 5 2 0 6.90 15.35 5.33 o 6 2 0 127.49 109.92 8.19 o 7 2 0 12.44 9.64 3.69 o 8 2 0 362.89 290.74 29.49 o 9 2 0 583.44 431.62 79.15 o 10 2 0 444.44 339.88 59.36 o 11 2 0 17.48 28.38 14.54 o 12 2 0 0.20 18.89 14.64 o 1 3 0 12.68 23.11 4.10 o 2 3 0 7330.63 6781.65 224.52 o 3 3 0 5056.30 4500.25 169.14 o 4 3 0 2190.30 2189.17 95.61 o 5 3 0 221.36 186.45 15.10 o 6 3 0 2710.11 2386.62 214.15 o 7 3 0 2046.31 2108.03 126.14 o 8 3 0 1024.80 1094.40 80.39 o 9 3 0 417.76 375.34 38.57 o 10 3 0 0.66 0.00 6.30 o 11 3 0 92.38 88.72 24.79 o 0 4 0 11098.26 11702.28 490.68 o 1 4 0 3717.33 4169.73 216.96 o 2 4 0 3006.24 2932.85 89.33 o 3 4 0 116.52 112.58 6.15 o 4 4 0 1360.37 1274.52 75.63 o 5 4 0 2092.94 2081.38 122.13 o 6 4 0 1158.04 1139.98 67.97 o 7 4 0 186.30 188.05 22.47 o 8 4 0 84.26 96.82 17.91 o 9 4 0 324.39 351.29 41.10 o 10 4 0 240.69 268.79 34.78 o 11 4 0 307.91 268.57 62.85 o 1 5 0 24.49 31.60 6.24 o 2 5 0 1037.21 931.23 48.00 o 3 5 0 501.20 431.80 18.64 o 4 5 0 4.82 2.58 4.57 o 5 5 0 166.53 171.30 23.23 o 6 5 0 2728.84 2784.78 179.20 o 7 5 0 119.62 128.36 20.07 o 8 5 0 0.77 1.16 7.97 o 9 5 0 19.68 14.30 11.47 o 10 5 0 11.25 8.47 12.98 o 11 5 0 67.06 67.53 20.78 o 0 6 0 764.42 800.11 42.74 o 1 6 0 372.35 415.17 19.76 o 2 6 0 787.24 793.38 49.22 o 3 6 0 417.65 406.77 28.22 o 4 6 0 1638.93 1611.48 111.16 o 5 6 0 1156.88 1244.34 87.64 o 6 6 0 469.23 497.75 45.43 o 7 6 0 70.17 75.41 16.07 o 8 6 0 483.20 528.01 57.99 o 9 6 0 1026.92 1033.76 101.22 o 10 6 0 965.85 998.49 101.10 o 1 7 0 223.78 226.42 22.31 o 2 7 0 1270.66 967.08 96.24 o 3 7 0 124.41 84.85 12.02 o 4 7 0 223.20 189.01 20.87 o 5 7 0 461.48 433.58 38.87 o 6 7 0 1705.27 1944.72 144.81 o 7 7 0 1547.45 1802.44 172.16 o 8 7 0 1058.64 1290.10 111.85 o 9 7 0 108.01 118.75 27.54 o 10 7 0 33.45 211.25 96.10 o 0 8 0 2523.07 2392.70 145.31 o 1 8 0 752.02 709.49 49.10 o 2 8 0 490.80 463.80 37.21 o 3 8 0 761.03 694.94 73.76 o 4 8 0 259.80 209.99 25.12 o 5 8 0 201.50 165.09 24.21 o 6 8 0 0.28 -10.11 10.11 o 7 8 0 228.00 234.54 34.02 o 8 8 0 54.77 64.19 18.67 o 9 8 0 110.49 130.89 33.01 o 1 9 0 693.03 611.13 73.10 o 2 9 0 1430.01 1441.12 152.11 o 3 9 0 1624.41 1588.86 115.50 o 4 9 0 975.82 1014.70 80.29 o 5 9 0 171.44 134.04 23.42 o 6 9 0 60.68 77.42 19.59 o 7 9 0 57.61 49.25 18.35 o 8 9 0 220.93 231.45 40.34 o 0 10 0 909.46 941.46 183.35 o 1 10 0 1355.43 1298.97 145.52 o 2 10 0 327.13 302.32 51.20 o 3 10 0 76.60 69.48 18.29 o 4 10 0 846.71 858.38 88.40 o 5 10 0 894.80 839.16 104.97 o 6 10 0 579.74 554.05 61.88 o 7 10 0 98.41 86.71 24.76 o 1 11 0 76.68 41.60 17.54 o 2 11 0 86.66 75.65 27.91 o 3 11 0 91.74 47.19 18.42 o 4 11 0 0.53 -11.90 11.90 o 5 11 0 1.45 4.89 10.23 o 6 11 0 49.21 35.61 25.38 o 0 12 0 735.15 514.46 211.02 o 1 12 0 451.30 433.59 105.92 o 2 12 0 353.71 309.34 86.61 o 3 12 0 11.94 4.83 11.73 o 4 12 0 27.46 20.14 17.31 o -12 1 1 630.57 700.09 120.26 o -11 1 1 426.59 324.85 51.50 o -10 1 1 70.82 71.74 13.28 o -9 1 1 169.59 173.32 19.79 o -8 1 1 780.97 819.22 58.56 o -7 1 1 1396.06 1405.00 58.55 o -6 1 1 1988.38 1845.12 66.16 o -5 1 1 3497.78 3505.30 152.49 o -4 1 1 5486.83 6179.85 178.79 o -3 1 1 8095.29 8120.99 189.48 o -2 1 1 15138.51 15112.74 280.22 o -1 1 1 5040.98 5093.34 116.02 o 1 1 1 1319.05 1169.10 40.02 o 2 1 1 195.82 201.65 5.12 o 3 1 1 3010.92 2836.53 77.06 o 4 1 1 4422.46 4103.92 125.66 o 5 1 1 172.45 152.54 9.53 o 6 1 1 700.22 683.51 31.06 o 7 1 1 1430.93 1421.95 72.38 o 8 1 1 192.31 169.44 19.09 o 9 1 1 402.14 351.84 54.78 o 10 1 1 3.81 -5.42 6.85 o 11 1 1 2.85 8.53 9.47 o -12 2 1 22.61 41.31 16.89 o -11 2 1 386.79 432.85 46.88 o -10 2 1 1386.83 1078.92 127.25 o -9 2 1 1653.74 1539.71 138.17 o -8 2 1 959.82 840.50 48.55 o -7 2 1 5.71 20.39 5.33 o -6 2 1 3276.89 3354.23 166.73 o -5 2 1 8299.65 8443.75 392.52 o -4 2 1 6029.86 5595.36 145.33 o -3 2 1 6134.50 6281.12 130.02 o -2 2 1 2138.82 2008.77 35.40 o -1 2 1 1814.90 1987.01 67.88 o 0 2 1 31062.92 28334.54 633.63 o 1 2 1 3069.88 2769.75 136.01 o 2 2 1 2734.70 2662.14 60.32 o 3 2 1 33.12 26.84 3.32 o 4 2 1 1028.70 977.75 35.93 o 5 2 1 2866.98 2646.35 107.25 o 6 2 1 527.76 489.31 27.53 o 7 2 1 795.11 694.20 58.30 o 8 2 1 7.17 3.49 10.20 o 9 2 1 296.70 254.50 32.87 o 10 2 1 423.99 467.84 77.65 o 11 2 1 242.35 269.73 42.99 o -12 3 1 307.21 277.92 68.39 o -11 3 1 107.24 93.07 18.93 o -10 3 1 98.77 122.83 21.50 o -9 3 1 25.70 14.34 8.81 o -8 3 1 240.83 224.37 20.86 o -7 3 1 1647.84 1450.11 69.31 o -6 3 1 236.80 182.27 17.98 o -5 3 1 277.54 230.33 11.53 o -4 3 1 16.51 21.65 7.83 o -3 3 1 1480.03 1677.89 47.46 o -2 3 1 3929.17 4177.77 133.89 o -1 3 1 1887.56 1844.18 65.20 o 0 3 1 5413.81 5901.22 139.69 o 1 3 1 1761.19 1691.88 55.90 o 2 3 1 127.93 152.34 6.53 o 3 3 1 6.78 18.80 2.76 o 4 3 1 185.98 179.43 9.92 o 5 3 1 55.63 68.26 7.28 o 6 3 1 1070.52 903.52 74.43 o 7 3 1 311.92 264.25 32.02 o 8 3 1 32.56 32.81 7.40 o 9 3 1 42.89 48.61 13.57 o 10 3 1 38.57 24.57 16.40 o 11 3 1 16.45 14.78 15.52 o -11 4 1 103.10 144.29 27.52 o -10 4 1 196.83 188.01 27.13 o -9 4 1 155.43 136.55 21.73 o -8 4 1 70.16 57.58 12.77 o -7 4 1 1.79 28.48 20.32 o -6 4 1 1444.18 1395.19 79.81 o -5 4 1 2379.60 2128.03 98.47 o -4 4 1 1084.24 1190.46 57.77 o -3 4 1 69.73 64.79 5.32 o -2 4 1 1275.11 1505.59 38.24 o -1 4 1 286.87 208.54 7.94 o 0 4 1 4440.38 4232.83 115.23 o 1 4 1 2762.82 2611.40 102.88 o 2 4 1 2165.09 2356.12 56.79 o 3 4 1 570.57 560.69 28.29 o 4 4 1 3944.31 4012.87 194.36 o 5 4 1 4788.10 4568.78 238.51 o 6 4 1 1722.96 1857.27 114.77 o 7 4 1 1413.00 1428.77 99.64 o 8 4 1 343.82 320.98 35.66 o 9 4 1 223.99 194.58 28.93 o 10 4 1 654.07 733.03 86.84 o 11 4 1 136.80 143.54 32.70 o -11 5 1 203.24 179.78 35.96 o -10 5 1 43.00 55.71 16.53 o -9 5 1 196.07 202.05 28.33 o -8 5 1 1021.16 1153.97 89.72 o -7 5 1 654.26 646.94 49.28 o -6 5 1 1538.83 1620.27 111.46 o -5 5 1 217.65 203.92 13.63 o -4 5 1 1255.18 1244.91 50.31 o -3 5 1 2025.65 1993.47 73.27 o -2 5 1 4983.51 5464.02 240.11 o -1 5 1 2649.97 2782.10 114.57 o 0 5 1 28.93 47.20 6.41 o 1 5 1 2849.25 2860.49 84.20 o 2 5 1 5572.22 5117.31 223.13 o 3 5 1 5905.20 5844.26 277.50 o 4 5 1 3809.89 3895.33 201.96 o 5 5 1 447.38 447.14 35.33 o 6 5 1 871.53 911.22 66.13 o 7 5 1 1331.46 1394.29 101.98 o 8 5 1 1609.72 1766.73 133.50 o 9 5 1 1057.73 1095.65 102.82 o 10 5 1 85.32 94.17 23.91 o -11 6 1 80.16 57.56 19.39 o -10 6 1 36.77 26.84 14.61 o -9 6 1 138.99 155.68 26.74 o -8 6 1 5.27 13.98 9.39 o -7 6 1 70.68 58.95 13.81 o -6 6 1 69.43 81.90 14.53 o -5 6 1 762.83 781.46 70.82 o -4 6 1 503.75 467.47 26.04 o -3 6 1 4.07 8.05 5.33 o -2 6 1 254.13 267.58 13.61 o -1 6 1 1286.34 1216.74 45.40 o 0 6 1 1470.50 1512.11 87.18 o 1 6 1 329.12 314.89 14.75 o 2 6 1 671.10 660.17 46.03 o 3 6 1 0.76 -3.31 3.31 o 4 6 1 522.72 532.98 38.08 o 5 6 1 1770.51 1809.12 120.47 o 6 6 1 554.74 599.64 59.82 o 7 6 1 75.11 97.82 19.67 o 8 6 1 1.67 12.33 10.94 o 9 6 1 83.79 95.79 25.29 o 10 6 1 80.71 82.89 26.64 o -10 7 1 0.17 -11.60 12.00 o -9 7 1 30.88 57.08 18.89 o -8 7 1 106.44 120.00 22.30 o -7 7 1 27.06 38.63 13.31 o -6 7 1 482.01 465.72 42.58 o -5 7 1 22.70 22.72 8.79 o -4 7 1 59.32 68.34 13.32 o -3 7 1 443.96 410.46 26.82 o -2 7 1 816.62 770.62 41.62 o -1 7 1 419.93 435.22 30.29 o 0 7 1 9.10 14.60 4.71 o 1 7 1 3.31 0.66 3.17 o 2 7 1 113.79 89.39 14.84 o 3 7 1 518.64 494.24 41.57 o 4 7 1 281.97 289.18 27.37 o 5 7 1 250.20 249.85 28.44 o 6 7 1 350.43 353.93 41.35 o 7 7 1 30.58 48.35 15.80 o 8 7 1 51.19 86.05 22.89 o 9 7 1 50.90 47.69 19.01 o -9 8 1 253.52 247.17 41.95 o -8 8 1 220.25 183.59 41.65 o -7 8 1 0.50 0.89 8.53 o -6 8 1 868.71 826.67 70.56 o -5 8 1 991.12 1024.23 76.89 o -4 8 1 1915.96 1955.41 157.69 o -3 8 1 824.48 786.03 66.73 o -2 8 1 143.63 199.02 30.38 o -1 8 1 1423.58 1647.20 92.34 o 0 8 1 722.70 765.50 71.79 o 1 8 1 2929.12 2657.80 160.65 o 2 8 1 469.83 419.44 45.45 o 3 8 1 139.01 118.38 16.51 o 4 8 1 1213.50 1221.57 89.62 o 5 8 1 1419.46 1508.98 114.68 o 6 8 1 1623.93 1783.84 143.51 o 7 8 1 457.65 488.35 57.34 o 8 8 1 0.13 18.40 15.13 o 9 8 1 85.39 89.93 29.26 o -8 9 1 232.73 245.24 57.54 o -7 9 1 420.08 413.69 70.06 o -6 9 1 77.71 67.37 17.81 o -5 9 1 28.05 38.39 12.81 o -4 9 1 8.50 21.31 13.28 o -3 9 1 520.56 492.24 44.27 o -2 9 1 943.52 951.50 63.33 o -1 9 1 14.53 11.93 5.68 o 0 9 1 1.13 15.37 8.27 o 1 9 1 615.03 543.27 45.03 o 2 9 1 2552.57 2395.11 272.11 o 3 9 1 1750.57 1865.39 139.65 o 4 9 1 227.46 235.20 31.22 o 5 9 1 211.09 196.93 30.61 o 6 9 1 7.96 26.42 14.28 o 7 9 1 301.72 274.72 45.02 o 8 9 1 563.73 587.08 71.99 o -7 10 1 0.17 -1.60 9.49 o -6 10 1 24.94 18.18 16.80 o -5 10 1 259.33 206.03 32.68 o -4 10 1 236.80 168.81 27.63 o -3 10 1 200.12 161.00 22.48 o -2 10 1 204.50 157.50 23.95 o -1 10 1 417.97 362.47 76.94 o 0 10 1 30.81 29.26 10.10 o 1 10 1 0.31 -0.24 5.73 o 2 10 1 4.00 3.31 7.71 o 3 10 1 123.11 92.66 24.77 o 4 10 1 4.55 16.79 11.50 o 5 10 1 35.82 55.62 18.83 o 6 10 1 44.05 38.98 17.21 o 7 10 1 0.03 -6.00 13.44 o -6 11 1 349.29 371.43 63.49 o -5 11 1 92.39 73.48 20.50 o -4 11 1 30.63 39.66 16.41 o -3 11 1 432.66 403.04 68.08 o -2 11 1 972.11 805.41 121.93 o -1 11 1 1535.85 1394.66 284.99 o 0 11 1 330.54 340.88 90.18 o 1 11 1 4.13 29.26 12.87 o 2 11 1 76.09 56.33 16.89 o 3 11 1 214.20 167.31 29.28 o 4 11 1 202.74 177.51 44.43 o 5 11 1 37.69 21.77 15.45 o -4 12 1 507.44 417.24 78.66 o -3 12 1 284.12 227.62 41.94 o -2 12 1 6.24 6.71 12.10 o -1 12 1 181.16 79.38 27.53 o 0 12 1 341.79 307.67 69.39 o 1 12 1 522.10 498.34 158.49 o 2 12 1 432.09 408.34 93.35 o 3 12 1 59.97 52.11 23.36 o -12 0 2 688.24 585.35 213.21 o -11 0 2 75.90 52.81 14.14 o -10 0 2 667.70 537.35 50.36 o -9 0 2 1559.60 1805.69 130.54 o -8 0 2 1364.41 1483.51 97.86 o -7 0 2 3530.48 3487.07 195.92 o -6 0 2 10.12 14.05 5.57 o -5 0 2 4916.56 5515.48 257.03 o -4 0 2 112.90 179.44 11.15 o -3 0 2 207.66 259.17 10.35 o -2 0 2 1662.76 1763.85 34.00 o -1 0 2 203.44 211.07 2.80 o 0 0 2 33302.69 31195.53 799.69 o 1 0 2 1260.47 1101.05 44.26 o 2 0 2 284.51 278.80 10.74 o 3 0 2 45.75 42.68 4.80 o 4 0 2 5359.13 5362.75 244.01 o 5 0 2 10812.52 10450.02 561.45 o 6 0 2 1418.98 1460.24 91.38 o 7 0 2 1962.09 2045.12 133.21 o 8 0 2 472.80 441.76 100.06 o 9 0 2 461.44 429.77 87.91 o 10 0 2 1129.86 1185.90 463.07 o 11 0 2 844.43 1185.78 192.47 o -12 1 2 190.82 140.38 31.69 o -11 1 2 646.16 596.07 108.56 o -10 1 2 712.30 638.90 43.06 o -9 1 2 211.36 177.97 15.85 o -8 1 2 18.60 30.90 6.98 o -7 1 2 43.14 54.25 7.60 o -6 1 2 249.02 241.97 13.40 o -5 1 2 3703.86 4249.25 195.90 o -4 1 2 623.89 765.60 43.71 o -3 1 2 92.68 110.53 4.42 o -2 1 2 394.94 432.04 15.74 o -1 1 2 587.85 646.30 23.49 o 0 1 2 1939.38 2030.82 60.04 o 1 1 2 6342.36 6486.21 200.23 o 2 1 2 1154.67 1116.88 33.57 o 3 1 2 2498.82 2437.99 70.92 o 4 1 2 2298.11 2239.16 83.53 o 5 1 2 13.85 31.46 5.23 o 6 1 2 202.72 197.28 14.76 o 7 1 2 2154.46 2230.28 119.46 o 8 1 2 800.74 876.82 57.01 o 9 1 2 878.17 812.38 109.44 o 10 1 2 107.56 95.91 33.94 o 11 1 2 6.22 -5.09 9.17 o -12 2 2 101.48 109.25 34.15 o -11 2 2 72.73 59.03 15.28 o -10 2 2 434.55 381.34 48.69 o -9 2 2 735.09 687.35 46.86 o -8 2 2 150.23 155.23 16.11 o -7 2 2 50.79 36.32 6.60 o -6 2 2 995.86 1021.66 56.04 o -5 2 2 935.84 931.07 32.08 o -4 2 2 876.12 823.04 39.95 o -3 2 2 1516.41 1465.63 35.19 o -2 2 2 121.27 103.51 4.55 o -1 2 2 358.98 409.45 13.58 o 0 2 2 1577.34 1572.09 59.88 o 1 2 2 15790.19 15253.97 417.24 o 2 2 2 3007.43 2912.41 72.81 o 3 2 2 1197.53 1140.51 47.54 o 4 2 2 830.45 768.71 39.27 o 5 2 2 69.06 58.89 6.54 o 6 2 2 44.65 48.67 10.48 o 7 2 2 70.83 60.13 11.08 o 8 2 2 82.45 79.99 12.81 o 9 2 2 1.72 13.65 9.63 o 10 2 2 33.43 28.19 16.08 o 11 2 2 3.28 3.31 14.23 o -12 3 2 335.94 336.33 42.80 o -11 3 2 589.60 676.02 65.60 o -10 3 2 102.34 110.43 20.28 o -9 3 2 43.59 49.91 10.72 o -8 3 2 1866.30 1576.91 98.39 o -7 3 2 3084.18 2884.39 103.48 o -6 3 2 3488.75 3640.75 156.11 o -5 3 2 4641.24 4934.41 140.80 o -4 3 2 2.30 9.05 4.14 o -3 3 2 3111.66 3200.21 90.24 o -2 3 2 9097.39 8942.26 312.82 o -1 3 2 6918.78 6988.76 167.86 o 0 3 2 1679.85 1673.80 88.32 o 1 3 2 237.33 208.77 6.29 o 2 3 2 1076.63 1110.96 20.97 o 3 3 2 5249.65 5161.26 164.81 o 4 3 2 4492.32 4421.76 162.72 o 5 3 2 2822.75 2767.40 120.16 o 6 3 2 18.02 22.97 6.29 o 7 3 2 807.35 826.64 53.80 o 8 3 2 331.98 391.50 41.89 o 9 3 2 426.23 482.86 52.81 o 10 3 2 59.91 68.36 17.83 o -12 4 2 62.01 41.70 22.51 o -11 4 2 86.48 125.58 31.41 o -10 4 2 177.37 195.02 29.11 o -9 4 2 581.95 599.39 52.42 o -8 4 2 871.01 828.99 57.59 o -7 4 2 350.17 330.99 28.83 o -6 4 2 251.83 265.25 16.93 o -5 4 2 1107.31 1238.33 46.71 o -4 4 2 3392.65 3394.50 110.68 o -3 4 2 2253.66 2498.12 76.28 o -2 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