data_2019583 _cell_angle_alpha 90.000 _cell_angle_beta 95.234 _cell_angle_gamma 90.000 _cell_length_a 10.1176 _cell_length_b 20.6058 _cell_length_c 16.0580 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8211 _cod_data_source_file bg3174Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GJ-FEOTF IPDS2 -40DEGSC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 23245.64 22443.72 263.02 o 4 0 0 5714.39 5770.90 115.03 o 6 0 0 16360.51 15433.35 727.47 o 8 0 0 619.64 799.80 123.41 o 10 0 0 10.50 -109.38 109.38 o 12 0 0 176.01 -59.63 156.80 o 1 1 0 43259.84 40957.79 403.09 o 2 1 0 132.17 116.48 69.88 o 3 1 0 180.37 160.77 62.09 o 4 1 0 303.34 218.00 60.52 o 5 1 0 293.07 462.77 68.33 o 6 1 0 1574.86 1480.19 67.88 o 7 1 0 732.86 827.90 73.80 o 8 1 0 377.82 476.47 76.80 o 9 1 0 440.46 416.70 81.64 o 10 1 0 145.97 243.64 86.28 o 11 1 0 201.56 262.64 81.67 o 12 1 0 0.17 281.50 117.94 o 0 2 0 4534.39 4600.09 143.67 o 1 2 0 13454.56 14013.08 191.01 o 2 2 0 5076.73 5408.94 106.13 o 3 2 0 3276.35 3241.51 93.26 o 4 2 0 981.26 1004.99 65.05 o 5 2 0 3390.47 2926.85 76.28 o 6 2 0 296.58 201.50 77.54 o 7 2 0 1765.76 1695.99 72.03 o 8 2 0 3155.35 2980.84 119.28 o 9 2 0 1982.51 1866.17 81.15 o 10 2 0 130.30 195.74 79.45 o 11 2 0 367.42 516.45 106.07 o 12 2 0 16.26 29.94 95.81 o 1 3 0 353.98 380.98 71.55 o 2 3 0 521.57 626.47 79.11 o 3 3 0 115.40 135.89 74.66 o 4 3 0 65.73 32.17 73.70 o 5 3 0 816.65 910.57 71.62 o 6 3 0 9056.83 9310.25 206.95 o 7 3 0 673.57 721.90 75.31 o 8 3 0 2140.52 2005.87 91.01 o 9 3 0 181.35 276.93 104.77 o 10 3 0 492.23 438.88 98.02 o 11 3 0 40.59 -35.78 95.49 o 12 3 0 862.87 786.89 163.88 o 0 4 0 54.26 150.79 84.01 o 1 4 0 14450.53 14924.15 423.57 o 2 4 0 5072.36 5089.92 90.52 o 3 4 0 4263.39 3979.74 93.27 o 4 4 0 7403.69 6903.12 294.74 o 5 4 0 255.96 280.13 59.19 o 6 4 0 30.51 85.79 69.80 o 7 4 0 10216.73 9950.39 135.74 o 8 4 0 15.41 92.46 86.04 o 9 4 0 811.93 830.65 71.73 o 10 4 0 572.97 711.10 82.01 o 11 4 0 50.65 98.19 88.25 o 12 4 0 0.09 206.01 156.29 o 1 5 0 912.05 994.53 61.70 o 2 5 0 10258.84 10610.42 175.71 o 3 5 0 954.10 913.32 67.83 o 4 5 0 72.38 140.72 63.18 o 5 5 0 5691.59 5716.79 87.48 o 6 5 0 6161.13 5969.51 86.40 o 7 5 0 270.43 321.88 63.28 o 8 5 0 45.81 -60.11 68.64 o 9 5 0 5039.12 4780.62 179.19 o 10 5 0 18.66 102.91 89.74 o 11 5 0 1032.33 974.52 92.84 o 12 5 0 170.50 366.19 241.35 o 0 6 0 16504.45 18160.24 292.10 o 1 6 0 511.52 587.93 55.28 o 2 6 0 8412.15 7953.04 207.90 o 3 6 0 244.11 270.18 60.85 o 4 6 0 10063.80 10440.62 111.69 o 5 6 0 1454.52 1461.39 85.55 o 6 6 0 132.66 121.28 70.63 o 7 6 0 16.29 36.73 66.89 o 8 6 0 1021.07 1041.82 73.57 o 9 6 0 3.64 92.06 75.66 o 10 6 0 245.56 274.90 84.10 o 11 6 0 4.49 -11.72 100.38 o 1 7 0 348.67 292.58 51.96 o 2 7 0 1363.49 1383.50 59.77 o 3 7 0 45.41 175.64 64.70 o 4 7 0 4489.76 4668.89 88.56 o 5 7 0 914.80 945.09 67.25 o 6 7 0 2665.46 2520.90 90.63 o 7 7 0 1130.98 1229.67 86.66 o 8 7 0 340.00 369.24 95.97 o 9 7 0 467.76 499.96 94.99 o 10 7 0 671.21 717.80 86.23 o 11 7 0 587.71 466.91 96.01 o 0 8 0 3546.78 3166.26 89.93 o 1 8 0 1058.36 1131.45 56.77 o 2 8 0 828.27 907.00 57.23 o 3 8 0 32379.77 30889.49 476.71 o 4 8 0 5720.54 5178.15 335.65 o 5 8 0 555.22 505.49 65.18 o 6 8 0 488.34 503.69 81.88 o 7 8 0 153.97 161.46 68.36 o 8 8 0 236.80 230.11 73.26 o 9 8 0 560.42 591.36 86.72 o 10 8 0 20.73 -23.79 103.18 o 11 8 0 1103.64 1141.93 128.94 o 1 9 0 433.94 437.84 51.67 o 2 9 0 4998.05 4775.39 64.70 o 3 9 0 2.93 20.64 64.33 o 4 9 0 8292.20 7944.05 171.59 o 5 9 0 402.88 425.56 57.03 o 6 9 0 1987.42 1862.98 77.18 o 7 9 0 78.75 166.50 85.80 o 8 9 0 12.32 89.22 90.03 o 9 9 0 67.19 192.12 78.32 o 10 9 0 226.76 213.04 92.31 o 11 9 0 30.00 161.31 92.79 o 0 10 0 47.71 73.18 77.64 o 1 10 0 140.22 159.39 57.81 o 2 10 0 9585.99 9469.35 137.69 o 3 10 0 311.01 345.50 59.65 o 4 10 0 3482.72 3496.53 85.77 o 5 10 0 14081.22 13101.62 585.43 o 6 10 0 582.61 597.33 65.05 o 7 10 0 19.88 119.73 71.87 o 8 10 0 404.72 638.01 105.21 o 9 10 0 4.13 -13.78 80.18 o 10 10 0 157.67 50.15 204.46 o 11 10 0 251.69 218.26 103.09 o 1 11 0 2005.19 1941.00 61.78 o 2 11 0 1469.17 1497.36 60.92 o 3 11 0 2615.45 2429.44 65.19 o 4 11 0 1730.83 1672.51 81.01 o 5 11 0 770.20 775.82 59.55 o 6 11 0 5055.36 5059.39 93.12 o 7 11 0 528.43 522.02 64.44 o 8 11 0 949.93 870.16 90.46 o 9 11 0 1192.57 1250.50 78.57 o 10 11 0 281.94 247.13 88.29 o 11 11 0 218.98 196.97 140.99 o 0 12 0 11484.49 11037.88 275.84 o 1 12 0 2001.02 1905.73 65.45 o 2 12 0 23.58 24.69 57.65 o 3 12 0 21.05 61.97 67.99 o 4 12 0 2967.60 2879.74 72.84 o 5 12 0 101.84 150.65 58.74 o 6 12 0 1720.92 1798.82 70.54 o 7 12 0 767.24 756.24 69.55 o 8 12 0 129.84 240.07 89.71 o 9 12 0 5.01 244.25 86.31 o 10 12 0 1636.89 1567.45 88.33 o 1 13 0 40.59 2.97 50.90 o 2 13 0 8037.11 7871.31 109.09 o 3 13 0 1281.29 1208.83 67.84 o 4 13 0 25.28 23.63 57.51 o 5 13 0 418.99 520.91 62.77 o 6 13 0 3421.28 3322.93 83.34 o 7 13 0 657.25 556.76 73.23 o 8 13 0 725.13 716.92 98.52 o 9 13 0 822.91 784.02 103.37 o 10 13 0 288.49 145.42 89.83 o 0 14 0 853.84 916.41 75.99 o 1 14 0 2285.74 2297.15 65.33 o 2 14 0 1168.78 1128.17 66.61 o 3 14 0 99.56 168.67 59.60 o 4 14 0 1.66 -4.23 62.76 o 5 14 0 1652.87 1771.99 70.57 o 6 14 0 3.07 6.16 88.44 o 7 14 0 217.05 196.71 69.06 o 8 14 0 911.21 1002.81 81.23 o 9 14 0 1201.80 1182.60 94.08 o 10 14 0 94.93 275.96 91.65 o 1 15 0 59.41 122.45 54.94 o 2 15 0 2.97 13.19 56.30 o 3 15 0 1097.42 998.39 64.62 o 4 15 0 1699.61 1689.12 74.56 o 5 15 0 196.87 239.77 65.44 o 6 15 0 79.19 191.21 74.81 o 7 15 0 102.27 263.96 119.36 o 8 15 0 564.52 795.93 135.38 o 9 15 0 37.66 28.94 97.66 o 0 16 0 13506.59 12627.22 205.89 o 1 16 0 1292.15 1320.36 63.65 o 2 16 0 402.56 384.90 61.59 o 3 16 0 3055.79 2901.56 67.66 o 4 16 0 14.47 -4.36 67.40 o 5 16 0 45.30 218.65 86.45 o 6 16 0 3149.93 3133.03 86.93 o 7 16 0 1357.94 1392.11 90.96 o 8 16 0 27.80 31.92 86.93 o 9 16 0 70.41 199.74 100.61 o 1 17 0 3385.57 3233.56 68.75 o 2 17 0 444.29 583.33 70.14 o 3 17 0 45.70 47.74 67.25 o 4 17 0 390.56 487.96 75.02 o 5 17 0 801.51 769.99 77.79 o 6 17 0 201.59 236.16 82.53 o 7 17 0 631.23 457.03 110.13 o 8 17 0 8.65 -10.47 85.23 o 9 17 0 8.84 200.83 175.11 o 0 18 0 728.43 854.23 92.92 o 1 18 0 549.40 469.16 65.37 o 2 18 0 3541.67 3527.53 65.35 o 3 18 0 761.94 774.22 69.64 o 4 18 0 2242.47 2177.11 85.63 o 5 18 0 237.96 215.92 74.19 o 6 18 0 40.05 -4.89 95.54 o 7 18 0 158.04 43.06 87.78 o 8 18 0 516.51 706.26 180.58 o 1 19 0 590.34 657.33 68.09 o 2 19 0 250.73 210.27 70.08 o 3 19 0 839.56 954.77 73.94 o 4 19 0 873.64 803.79 83.02 o 5 19 0 65.06 170.71 90.35 o 6 19 0 477.48 496.35 96.99 o 7 19 0 413.49 430.86 100.92 o 8 19 0 3.41 19.09 239.17 o 0 20 0 2024.22 1989.82 107.56 o 1 20 0 549.42 551.35 71.83 o 2 20 0 393.46 493.22 67.18 o 3 20 0 2680.65 2828.64 87.32 o 4 20 0 321.67 278.04 84.52 o 5 20 0 41.43 236.46 84.29 o 6 20 0 241.86 68.79 91.37 o 7 20 0 607.82 663.67 97.53 o 1 21 0 762.93 731.32 79.73 o 2 21 0 155.95 114.98 75.28 o 3 21 0 114.05 58.99 69.49 o 4 21 0 170.75 236.06 116.27 o 5 21 0 506.83 512.05 100.49 o 6 21 0 592.10 655.54 95.90 o 0 22 0 0.43 66.89 103.44 o 1 22 0 99.17 149.44 69.84 o 2 22 0 493.19 572.07 74.65 o 3 22 0 37.53 129.94 94.62 o 4 22 0 4.08 50.19 90.55 o 5 22 0 1043.63 1009.00 128.33 o 1 23 0 450.33 323.21 80.40 o 2 23 0 54.94 202.33 77.09 o 3 23 0 87.69 109.21 100.09 o 4 23 0 257.13 243.81 116.02 o 0 24 0 1397.32 1325.06 140.99 o 1 24 0 6.98 71.15 83.93 o 2 24 0 65.93 114.04 89.48 o 3 24 0 95.53 216.58 104.61 o -11 0 1 475.53 398.09 189.04 o -9 0 1 3188.70 2506.63 622.92 o -7 0 1 1811.77 1944.70 102.61 o -5 0 1 8532.27 8775.57 124.94 o -3 0 1 11764.04 10940.23 857.29 o -1 0 1 50364.34 50093.52 502.59 o 1 0 1 4933.96 5158.21 173.57 o 3 0 1 660.64 616.96 116.53 o 5 0 1 18158.58 18092.97 558.43 o 7 0 1 95.07 28.08 93.92 o 9 0 1 921.97 964.58 133.47 o 11 0 1 837.06 790.92 108.23 o -12 1 1 412.69 405.27 103.19 o -11 1 1 7.33 121.89 86.51 o -10 1 1 107.95 23.10 86.05 o -9 1 1 71.39 104.09 80.99 o -8 1 1 328.26 282.80 66.00 o -7 1 1 6378.99 6262.08 88.18 o -6 1 1 6602.91 6234.90 219.27 o -5 1 1 76.50 233.49 67.03 o -4 1 1 3334.06 3246.69 81.39 o -3 1 1 7388.87 7530.84 104.66 o -2 1 1 20.01 24.87 58.05 o -1 1 1 14978.88 15621.75 210.00 o 0 1 1 1527.87 1674.14 97.74 o 1 1 1 1149.82 1132.05 90.48 o 2 1 1 5416.10 5597.81 105.54 o 3 1 1 3810.38 3645.30 89.09 o 4 1 1 1948.03 1862.32 73.56 o 5 1 1 107.40 132.80 68.22 o 6 1 1 7204.49 7081.39 91.88 o 7 1 1 2452.70 2411.49 74.05 o 8 1 1 3971.81 3774.24 81.44 o 9 1 1 2646.62 2400.69 135.48 o 10 1 1 470.66 452.13 80.75 o 11 1 1 66.12 250.61 107.95 o 12 1 1 254.10 355.79 118.24 o -12 2 1 4.57 121.25 106.85 o -11 2 1 1.82 38.94 86.72 o -10 2 1 1193.64 1057.61 81.75 o -9 2 1 362.62 408.95 81.97 o -8 2 1 107.28 45.30 84.25 o -7 2 1 2582.99 2378.50 80.84 o -6 2 1 1095.02 920.13 71.93 o -5 2 1 4462.19 4918.47 103.13 o -4 2 1 814.39 953.43 65.16 o -3 2 1 774.33 888.40 73.80 o -2 2 1 4725.89 4943.38 117.56 o -1 2 1 620.39 663.83 75.21 o 0 2 1 72351.73 73539.10 1215.57 o 1 2 1 5444.78 5108.83 144.52 o 2 2 1 23.04 42.41 66.79 o 3 2 1 842.60 811.71 67.06 o 4 2 1 1132.61 942.20 70.17 o 5 2 1 13357.59 13255.30 154.18 o 6 2 1 320.74 293.55 62.39 o 7 2 1 6450.05 6259.01 165.69 o 8 2 1 92.16 119.62 76.96 o 9 2 1 3446.57 3278.20 96.85 o 10 2 1 723.66 622.09 89.56 o 11 2 1 76.72 214.29 87.48 o 12 2 1 5.36 40.81 112.99 o -12 3 1 73.63 135.83 117.25 o -11 3 1 565.92 746.77 88.72 o -10 3 1 7.19 -65.06 89.21 o -9 3 1 1917.60 1896.07 85.54 o -8 3 1 427.24 477.89 64.79 o -7 3 1 150.47 76.75 80.29 o -6 3 1 2260.30 2014.70 76.90 o -5 3 1 1362.77 1249.98 74.42 o -4 3 1 114.34 101.09 67.74 o -3 3 1 0.80 46.75 65.65 o -2 3 1 6095.55 6306.84 181.90 o -1 3 1 198.65 172.80 68.51 o 0 3 1 4993.58 5087.49 89.66 o 1 3 1 8473.33 9004.94 165.80 o 2 3 1 1994.37 2256.41 80.59 o 3 3 1 958.39 929.26 68.05 o 4 3 1 1097.19 1180.46 77.93 o 5 3 1 52.94 30.39 66.44 o 6 3 1 8641.08 8236.09 94.58 o 7 3 1 714.10 709.24 64.02 o 8 3 1 964.38 1070.50 77.48 o 9 3 1 1026.00 1090.49 72.07 o 10 3 1 337.87 391.93 88.85 o 11 3 1 1342.18 1261.31 100.76 o 12 3 1 614.75 790.42 107.85 o -12 4 1 173.40 228.69 105.77 o -11 4 1 420.89 583.39 108.47 o -10 4 1 729.20 724.03 90.29 o -9 4 1 59.94 35.10 65.95 o -8 4 1 2223.86 1964.56 189.29 o -7 4 1 53.41 -52.17 66.06 o -6 4 1 19.67 68.00 66.78 o -5 4 1 7829.97 7607.05 103.56 o -4 4 1 10400.47 10484.28 133.70 o -3 4 1 1791.31 1677.65 113.96 o -2 4 1 17145.46 16722.63 529.75 o -1 4 1 5154.01 5099.34 93.89 o 0 4 1 11213.55 11710.26 196.00 o 1 4 1 710.60 764.76 62.65 o 2 4 1 19029.11 18403.01 154.38 o 3 4 1 37.06 93.36 61.22 o 4 4 1 1571.98 1770.20 76.84 o 5 4 1 5380.88 5004.37 81.97 o 6 4 1 128.79 229.59 76.91 o 7 4 1 326.76 451.05 66.09 o 8 4 1 847.18 931.10 78.08 o 9 4 1 1.59 74.18 100.75 o 10 4 1 72.08 18.75 69.16 o 11 4 1 161.93 324.20 133.47 o 12 4 1 416.74 290.38 119.45 o -12 5 1 408.99 441.68 98.45 o -11 5 1 252.89 351.96 104.93 o -10 5 1 1356.67 1323.68 101.99 o -9 5 1 1337.75 1318.30 78.35 o -8 5 1 395.65 387.66 71.28 o -7 5 1 2522.07 2539.86 110.40 o -6 5 1 2725.56 2680.88 85.76 o -5 5 1 6120.96 5748.67 131.85 o -4 5 1 2477.97 2046.38 78.52 o -3 5 1 17598.78 17968.92 138.02 o -2 5 1 2091.60 1940.06 81.12 o -1 5 1 47.54 94.01 68.13 o 0 5 1 14.56 12.13 50.74 o 1 5 1 302.44 269.93 56.52 o 2 5 1 1856.04 1925.04 71.90 o 3 5 1 1259.89 1212.44 81.40 o 4 5 1 1026.76 1211.18 72.98 o 5 5 1 2482.20 2299.05 71.85 o 6 5 1 6295.71 6223.22 180.08 o 7 5 1 1314.08 1250.95 66.78 o 8 5 1 24.97 52.68 68.77 o 9 5 1 38.89 88.20 75.18 o 10 5 1 465.62 548.07 82.16 o 11 5 1 657.32 680.08 84.33 o -11 6 1 101.85 291.28 93.76 o -10 6 1 81.75 206.39 100.47 o -9 6 1 785.21 875.00 93.41 o -8 6 1 251.38 205.97 70.70 o -7 6 1 1252.09 1130.43 88.83 o -6 6 1 2429.08 2376.41 78.81 o -5 6 1 331.15 262.80 71.56 o -4 6 1 7.11 78.18 60.77 o -3 6 1 20019.55 18997.42 307.89 o -2 6 1 15211.65 15934.46 181.11 o -1 6 1 3937.17 4112.29 77.87 o 0 6 1 251.71 275.61 50.57 o 1 6 1 3.51 8.18 49.75 o 2 6 1 3823.66 3772.27 92.47 o 3 6 1 20969.28 20138.39 373.78 o 4 6 1 7449.40 7346.51 281.30 o 5 6 1 0.46 72.79 67.19 o 6 6 1 635.50 690.82 80.92 o 7 6 1 3188.29 3024.11 164.06 o 8 6 1 954.13 1071.05 89.69 o 9 6 1 130.99 221.99 93.51 o 10 6 1 135.64 155.34 91.48 o 11 6 1 812.36 811.10 101.88 o -11 7 1 5.09 21.69 99.28 o -10 7 1 451.19 587.63 83.71 o -9 7 1 1893.24 2172.24 106.78 o -8 7 1 204.63 407.99 89.04 o -7 7 1 49.46 120.83 66.34 o -6 7 1 1679.85 1515.19 179.71 o -5 7 1 2503.85 2599.69 74.61 o -4 7 1 12980.63 12071.28 185.74 o -3 7 1 5216.15 5572.68 85.90 o -2 7 1 2787.12 3015.00 61.66 o -1 7 1 1930.32 1931.50 59.99 o 0 7 1 815.78 867.69 49.37 o 1 7 1 4165.59 4250.35 64.87 o 2 7 1 2202.07 2075.74 72.22 o 3 7 1 257.27 197.02 58.17 o 4 7 1 769.15 883.16 79.78 o 5 7 1 5430.25 5221.30 98.48 o 6 7 1 2283.99 2177.15 86.76 o 7 7 1 1883.25 1835.82 74.98 o 8 7 1 266.76 197.10 89.56 o 9 7 1 1376.24 1451.58 103.47 o 10 7 1 271.99 452.59 90.73 o 11 7 1 447.01 671.08 91.94 o -11 8 1 205.48 366.68 112.60 o -10 8 1 23.20 75.23 103.00 o -9 8 1 0.03 31.92 110.43 o -8 8 1 159.44 130.07 80.59 o -7 8 1 306.61 421.41 100.03 o -6 8 1 1103.70 1199.57 65.30 o -5 8 1 13697.39 13391.04 214.43 o -4 8 1 14935.16 14712.13 157.41 o -3 8 1 60.15 231.43 68.08 o -2 8 1 2122.01 2102.55 58.74 o -1 8 1 751.60 756.01 53.44 o 0 8 1 1209.97 1277.39 54.20 o 1 8 1 382.22 535.87 54.50 o 2 8 1 21564.20 21411.71 429.31 o 3 8 1 470.93 510.47 65.93 o 4 8 1 1.07 -12.55 57.84 o 5 8 1 1393.58 1270.20 73.72 o 6 8 1 388.81 358.51 82.33 o 7 8 1 120.29 68.44 75.46 o 8 8 1 1067.88 981.92 92.64 o 9 8 1 1.84 49.47 95.78 o 10 8 1 368.30 390.64 104.86 o 11 8 1 1.28 92.93 97.33 o -11 9 1 423.52 408.85 103.12 o -10 9 1 1280.22 1458.27 94.13 o 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