data_2019904 _cell_angle_alpha 66.473 _cell_angle_beta 74.612 _cell_angle_gamma 86.407 _cell_length_a 8.5157 _cell_length_b 10.5463 _cell_length_c 12.1385 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7610 _cod_data_source_file fp3007IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Gd in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.52 _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' 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 2598.34 2885.89 25.50 o 2 0 0 1147.74 1222.81 15.16 o 3 0 0 2741.91 2713.78 22.52 o 4 0 0 6731.58 7066.22 51.53 o 5 0 0 9115.98 9585.73 89.46 o 6 0 0 336.79 311.70 13.90 o 7 0 0 3737.03 3693.43 49.62 o 8 0 0 1666.30 1666.33 32.82 o 9 0 0 207.37 245.47 27.43 o 10 0 0 1993.93 2036.35 42.19 o -10 1 0 1760.32 1748.17 38.24 o -9 1 0 9.36 18.60 5.06 o -8 1 0 1812.71 1770.95 34.08 o -7 1 0 2292.59 2311.03 82.92 o -6 1 0 2398.48 2472.57 36.05 o -5 1 0 7520.47 7920.08 90.43 o -4 1 0 882.95 885.56 12.64 o -3 1 0 8809.91 8893.08 89.47 o -2 1 0 5059.55 5556.16 32.06 o -1 1 0 9618.81 10395.05 67.90 o 0 1 0 22882.59 21411.37 250.95 o 1 1 0 901.95 952.20 15.13 o 2 1 0 11317.58 11686.17 76.63 o 3 1 0 2108.17 2171.31 23.18 o 4 1 0 9013.64 9669.30 86.06 o 5 1 0 4426.09 4642.41 51.07 o 6 1 0 629.67 558.09 15.76 o 7 1 0 4060.73 4080.14 53.22 o 8 1 0 24.26 25.42 5.18 o 9 1 0 1489.90 1444.24 37.22 o 10 1 0 1101.12 1072.54 29.73 o -10 2 0 1544.72 1515.41 35.27 o -9 2 0 651.91 645.69 21.02 o -8 2 0 3621.01 3662.28 52.42 o -7 2 0 245.62 245.77 11.24 o -6 2 0 4989.71 4910.13 56.85 o -5 2 0 1526.67 1360.92 17.25 o -4 2 0 5961.67 6252.29 48.05 o -3 2 0 9344.06 9942.17 106.21 o -2 2 0 4.01 5.26 3.97 o -1 2 0 3632.33 3651.71 33.89 o 0 2 0 3412.72 3517.14 32.03 o 1 2 0 9641.31 10195.40 66.81 o 2 2 0 15955.50 16441.16 144.70 o 3 2 0 8.65 4.69 1.61 o 4 2 0 10467.48 10985.84 77.07 o 5 2 0 6.12 13.20 3.42 o 6 2 0 5860.00 5842.18 64.10 o 7 2 0 2646.39 2585.69 39.79 o 8 2 0 911.12 819.19 22.54 o 9 2 0 3868.54 3836.00 57.84 o 10 2 0 8.13 8.76 5.13 o -10 3 0 127.94 93.39 16.42 o -9 3 0 1411.63 1435.50 32.18 o -8 3 0 1215.56 1247.95 36.31 o -7 3 0 339.68 340.43 13.20 o -6 3 0 3458.06 3404.32 44.34 o -5 3 0 401.42 396.22 8.97 o -4 3 0 4055.02 3941.95 34.13 o -3 3 0 1961.33 1884.51 19.03 o -2 3 0 4233.82 4154.48 32.13 o -1 3 0 2237.50 2125.23 17.84 o 0 3 0 5.98 5.99 1.21 o 1 3 0 3858.30 3797.03 28.95 o 2 3 0 6272.64 6236.88 45.31 o 3 3 0 3876.65 3798.70 27.40 o 4 3 0 5012.13 5068.28 40.67 o 5 3 0 1613.78 1414.50 23.73 o 6 3 0 6323.94 6435.88 69.13 o 7 3 0 498.40 451.46 15.47 o 8 3 0 4414.62 4292.41 58.80 o 9 3 0 1018.28 1020.39 27.63 o 10 3 0 191.40 183.27 20.17 o -9 4 0 1710.24 1758.36 56.27 o -8 4 0 54.44 63.52 12.22 o -7 4 0 2998.62 3033.92 43.83 o -6 4 0 864.67 850.72 19.92 o -5 4 0 113.91 126.36 5.54 o -4 4 0 4799.52 5154.47 42.87 o -3 4 0 8.73 18.52 2.39 o -2 4 0 6183.08 5783.70 43.31 o -1 4 0 4180.69 4220.94 55.68 o 0 4 0 6305.34 6553.10 66.09 o 1 4 0 5502.65 5517.58 41.13 o 2 4 0 338.51 350.11 7.97 o 3 4 0 7641.84 8048.43 59.32 o 4 4 0 23.80 32.03 3.15 o 5 4 0 3611.44 3511.87 43.09 o 6 4 0 4557.03 4480.48 53.94 o 7 4 0 87.70 100.90 8.49 o 8 4 0 2384.45 2436.12 41.92 o 9 4 0 38.82 42.12 7.23 o 10 4 0 1563.15 1574.74 54.17 o -9 5 0 645.32 621.87 33.02 o -8 5 0 220.10 215.52 18.52 o -7 5 0 5155.55 5019.19 95.77 o -6 5 0 75.36 63.99 15.04 o -5 5 0 981.63 1023.47 45.92 o -4 5 0 2599.87 2467.23 34.33 o -3 5 0 1285.87 1232.70 15.35 o -2 5 0 10775.44 11033.11 76.73 o -1 5 0 7.47 2.12 1.04 o 0 5 0 10874.85 11278.06 77.37 o 1 5 0 2511.64 2506.18 23.39 o 2 5 0 297.12 266.74 8.71 o 3 5 0 3325.62 3262.56 30.63 o 4 5 0 679.80 591.69 11.44 o 5 5 0 3570.78 3489.96 43.80 o 6 5 0 2689.62 2613.15 44.38 o 7 5 0 921.88 923.05 22.84 o 8 5 0 1451.56 1486.77 81.74 o 9 5 0 127.44 128.39 11.41 o -9 6 0 871.97 846.74 39.60 o -8 6 0 1784.97 1759.55 55.50 o -7 6 0 2165.27 2108.86 58.09 o -6 6 0 3822.03 3813.55 51.16 o -5 6 0 4396.80 4457.98 55.12 o -4 6 0 415.49 421.70 13.63 o -3 6 0 5257.53 5150.13 57.41 o -2 6 0 2055.48 1935.25 28.85 o -1 6 0 490.18 455.35 12.41 o 0 6 0 4343.49 4406.60 66.37 o 1 6 0 56.64 47.90 4.28 o 2 6 0 4565.12 4502.73 38.93 o 3 6 0 3069.15 3088.56 30.86 o 4 6 0 1337.65 1278.07 18.47 o 5 6 0 1621.19 1590.08 54.22 o 6 6 0 17.27 18.18 4.07 o 7 6 0 2110.86 2122.87 37.06 o 8 6 0 388.98 386.91 16.14 o 9 6 0 655.00 669.46 33.19 o -8 7 0 2323.55 2371.58 66.98 o -7 7 0 117.45 115.69 15.72 o -6 7 0 4842.64 4974.99 63.44 o -5 7 0 3861.14 3794.69 51.31 o -4 7 0 221.02 199.52 10.01 o -3 7 0 4449.32 4460.02 81.69 o -2 7 0 44.92 36.93 5.09 o -1 7 0 3683.19 3667.88 53.19 o 0 7 0 2732.48 2625.37 35.90 o 1 7 0 36.96 31.96 4.52 o 2 7 0 5359.82 5470.97 89.99 o 3 7 0 162.75 147.22 6.30 o 4 7 0 2623.55 2645.50 37.87 o 5 7 0 652.69 650.86 17.43 o 6 7 0 1056.32 1085.03 24.41 o 7 7 0 2381.90 2517.29 42.10 o 8 7 0 17.23 10.94 4.54 o -7 8 0 115.84 107.32 15.48 o -6 8 0 3036.13 2906.10 46.82 o -5 8 0 368.05 310.60 13.60 o -4 8 0 2699.37 2688.04 41.87 o -3 8 0 2589.89 2446.42 38.36 o -2 8 0 1367.70 1273.47 33.00 o -1 8 0 2462.34 2508.94 37.38 o 0 8 0 633.34 614.52 16.60 o 1 8 0 3821.72 3842.18 49.11 o 2 8 0 984.36 919.37 23.09 o 3 8 0 790.26 800.02 39.79 o 4 8 0 2332.30 2295.14 50.95 o 5 8 0 7.33 8.12 4.59 o 6 8 0 2092.16 2193.92 54.48 o 7 8 0 421.95 429.87 16.79 o 8 8 0 376.62 371.09 23.85 o -7 9 0 610.33 566.97 31.51 o -6 9 0 1287.69 1250.52 30.35 o -5 9 0 26.26 35.42 6.25 o -4 9 0 5648.13 5691.16 70.54 o -3 9 0 440.69 413.20 15.43 o -2 9 0 1392.37 1367.82 28.17 o -1 9 0 2541.02 2492.24 39.28 o 0 9 0 2247.41 2115.21 35.42 o 1 9 0 3774.94 3784.12 51.03 o 2 9 0 3.50 5.51 3.13 o 3 9 0 1704.44 1790.29 59.67 o 4 9 0 1239.23 1236.63 37.43 o 5 9 0 427.44 433.28 22.34 o 6 9 0 1867.82 1843.03 50.77 o -6 10 0 397.88 339.68 16.39 o -5 10 0 1021.14 1081.27 46.69 o -4 10 0 1438.86 1421.38 55.24 o -3 10 0 420.58 419.78 25.51 o -2 10 0 2251.61 2262.63 39.81 o -1 10 0 300.73 279.31 17.89 o 0 10 0 2541.62 2502.12 50.23 o 1 10 0 1255.33 1269.57 28.25 o 2 10 0 377.36 388.02 23.04 o 3 10 0 1561.07 1671.59 34.95 o 4 10 0 81.50 73.92 11.59 o 5 10 0 1553.21 1648.06 47.62 o -5 11 0 2101.64 2188.63 61.42 o -4 11 0 560.83 553.39 20.56 o -3 11 0 703.34 693.53 22.64 o -2 11 0 1206.47 1222.87 29.76 o -1 11 0 55.91 54.11 7.59 o 0 11 0 2543.40 2637.45 67.37 o 1 11 0 218.13 192.80 12.15 o 2 11 0 1481.28 1640.68 66.77 o 3 11 0 1322.77 1391.54 43.28 o 4 11 0 115.45 148.53 15.86 o -2 12 0 165.79 158.27 16.77 o -1 12 0 378.07 361.89 18.77 o 0 12 0 1399.92 1442.02 34.03 o 1 12 0 10.37 22.43 6.29 o 2 12 0 1179.40 1361.84 33.33 o 3 12 0 157.88 191.95 18.35 o -3 -11 1 54.97 40.16 9.17 o -2 -11 1 1210.58 1287.54 31.25 o -1 -11 1 96.07 81.98 9.51 o 0 -11 1 913.02 915.74 25.86 o 1 -11 1 1370.73 1444.64 33.00 o 2 -11 1 2.36 8.78 3.88 o 3 -11 1 1111.08 1102.63 29.34 o 4 -11 1 249.40 222.57 13.56 o -5 -10 1 1856.09 2042.51 55.88 o -4 -10 1 1212.03 1235.02 41.04 o -3 -10 1 375.79 342.76 20.59 o -2 -10 1 1953.13 1855.23 35.92 o -1 -10 1 0.09 2.43 3.50 o 0 -10 1 2246.68 2264.47 59.21 o 1 -10 1 362.50 347.28 14.78 o 2 -10 1 803.33 765.72 22.31 o 3 -10 1 2023.82 1890.07 41.93 o 4 -10 1 18.73 12.18 6.57 o 5 -10 1 1223.23 1183.74 75.97 o 6 -10 1 154.00 139.33 17.30 o -6 -9 1 457.38 463.11 25.46 o -5 -9 1 1767.23 1846.14 50.63 o -4 -9 1 274.91 263.59 17.65 o -3 -9 1 878.09 876.05 22.80 o -2 -9 1 1390.21 1298.93 35.19 o -1 -9 1 667.95 687.45 30.25 o 0 -9 1 3125.01 3194.91 46.75 o 1 -9 1 3.12 9.42 3.83 o 2 -9 1 1735.77 1718.91 33.21 o 3 -9 1 1234.67 1218.50 27.61 o 4 -9 1 954.23 895.17 24.11 o 5 -9 1 1012.78 918.18 25.20 o 6 -9 1 225.53 211.10 20.89 o 7 -9 1 1261.11 1323.26 48.95 o -7 -8 1 302.27 323.61 21.74 o -6 -8 1 1541.69 1606.18 47.41 o -5 -8 1 795.62 801.37 28.91 o -4 -8 1 294.94 285.16 17.23 o -3 -8 1 1942.14 1947.42 33.56 o -2 -8 1 562.19 513.13 15.86 o -1 -8 1 5311.49 5447.66 63.24 o 0 -8 1 1457.42 1458.22 29.85 o 1 -8 1 1215.64 1142.51 24.06 o 2 -8 1 3426.21 3329.75 46.29 o 3 -8 1 54.87 60.63 7.74 o 4 -8 1 4064.28 3947.65 53.75 o 5 -8 1 106.44 102.00 9.16 o 6 -8 1 853.95 835.01 23.55 o 7 -8 1 1317.40 1293.50 46.75 o -8 -7 1 1144.95 1256.19 58.06 o -7 -7 1 34.82 29.62 6.34 o -6 -7 1 3038.85 2990.06 65.65 o -5 -7 1 104.88 98.95 7.97 o -4 -7 1 1667.16 1631.29 41.25 o -3 -7 1 2916.44 2924.02 48.65 o -2 -7 1 2446.60 2486.50 36.20 o -1 -7 1 3565.16 3580.02 45.24 o 0 -7 1 195.51 195.33 10.54 o 1 -7 1 3768.72 3667.30 53.33 o 2 -7 1 1397.17 1326.20 25.00 o 3 -7 1 1273.33 1229.14 24.73 o 4 -7 1 5679.12 5615.13 65.66 o 5 -7 1 0.05 3.55 2.91 o 6 -7 1 2423.68 2449.98 81.76 o 7 -7 1 1258.57 1218.60 43.98 o 8 -7 1 1099.46 1096.29 44.19 o -8 -6 1 185.45 211.63 12.45 o -7 -6 1 1920.19 1871.14 35.73 o -6 -6 1 2412.28 2388.46 38.61 o -5 -6 1 235.82 215.34 10.04 o -4 -6 1 5160.74 5159.68 57.27 o -3 -6 1 11.40 19.37 3.08 o -2 -6 1 4404.52 4524.89 39.81 o -1 -6 1 1670.69 1671.46 26.26 o 0 -6 1 2976.98 2822.17 36.44 o 1 -6 1 11257.50 11258.13 102.92 o 2 -6 1 976.58 906.06 18.86 o 3 -6 1 3515.35 3623.20 45.29 o 4 -6 1 1495.82 1480.05 55.80 o 5 -6 1 2756.44 2661.00 39.72 o 6 -6 1 4263.96 4271.98 55.76 o 7 -6 1 79.75 88.73 13.76 o 8 -6 1 3841.07 3953.05 87.89 o 9 -6 1 169.56 177.84 20.13 o -9 -5 1 1318.65 1388.70 48.88 o -8 -5 1 14.36 19.30 6.36 o -7 -5 1 1331.13 1270.57 36.03 o -6 -5 1 298.10 276.01 11.75 o -5 -5 1 2674.11 2743.30 38.45 o -4 -5 1 5968.30 6035.69 62.75 o -3 -5 1 103.09 111.01 5.12 o -2 -5 1 5963.84 6038.41 48.02 o -1 -5 1 143.09 128.29 4.56 o 0 -5 1 7731.83 7865.50 63.44 o 1 -5 1 10785.18 11039.64 98.05 o 2 -5 1 844.97 890.70 36.57 o 3 -5 1 5345.27 5369.19 57.11 o 4 -5 1 34.41 39.39 5.00 o 5 -5 1 5388.05 5315.70 60.43 o 6 -5 1 3843.64 3809.00 49.48 o 7 -5 1 1808.34 1759.41 50.84 o 8 -5 1 2000.73 2080.05 59.18 o 9 -5 1 1.14 3.89 5.88 o -9 -4 1 765.38 760.98 24.39 o -8 -4 1 1157.67 1089.66 27.38 o -7 -4 1 1670.26 1586.18 31.21 o -6 -4 1 68.41 67.54 6.82 o -5 -4 1 3166.92 3113.70 40.83 o -4 -4 1 1743.80 1716.79 20.28 o -3 -4 1 2082.31 1948.40 21.18 o -2 -4 1 6132.61 6106.79 46.79 o -1 -4 1 124.07 103.73 3.85 o 0 -4 1 11888.90 11995.94 99.69 o 1 -4 1 821.83 750.01 13.95 o 2 -4 1 11906.32 12537.66 200.86 o 3 -4 1 2513.81 2513.67 23.41 o 4 -4 1 1345.13 1352.91 33.08 o 5 -4 1 4296.71 4171.34 38.04 o 6 -4 1 367.61 380.82 12.66 o 7 -4 1 4134.69 4205.30 83.20 o 8 -4 1 1262.31 1236.07 43.31 o 9 -4 1 372.90 365.49 24.93 o 10 -4 1 1881.52 1905.28 61.21 o -9 -3 1 183.50 178.91 12.95 o -8 -3 1 2677.49 2621.81 44.10 o -7 -3 1 1433.01 1367.07 28.41 o -6 -3 1 956.37 900.57 30.73 o -5 -3 1 3020.18 3045.66 45.69 o -4 -3 1 702.12 713.11 15.37 o -3 -3 1 9218.64 9367.70 76.88 o -2 -3 1 931.22 789.29 10.73 o -1 -3 1 1943.47 1871.49 23.85 o 0 -3 1 9146.43 9433.24 63.70 o 1 -3 1 1411.43 1554.49 19.92 o 2 -3 1 8306.49 8439.64 95.40 o 3 -3 1 715.91 786.86 10.59 o 4 -3 1 4163.20 4169.46 48.60 o 5 -3 1 2566.62 2553.50 26.42 o 6 -3 1 2363.67 2414.83 26.95 o 7 -3 1 8075.54 8112.82 84.63 o 8 -3 1 38.00 33.03 5.60 o 9 -3 1 2036.10 2197.84 62.26 o 10 -3 1 1030.39 1070.35 44.54 o -10 -2 1 1656.16 1629.92 56.23 o -9 -2 1 166.54 188.16 12.46 o -8 -2 1 3177.64 3217.58 72.31 o -7 -2 1 15.36 13.09 4.28 o -6 -2 1 3523.17 3518.25 46.09 o -5 -2 1 1855.67 1825.19 28.34 o -4 -2 1 3295.21 3192.61 54.35 o -3 -2 1 4023.18 3716.11 38.95 o -2 -2 1 1274.23 1392.49 14.15 o -1 -2 1 393.22 375.25 5.90 o 0 -2 1 7589.28 8046.37 54.09 o 1 -2 1 2025.39 2206.03 32.67 o 2 -2 1 1839.34 1795.95 13.39 o 3 -2 1 543.47 459.79 6.25 o 4 -2 1 13458.91 13638.58 81.74 o 5 -2 1 666.23 638.96 8.84 o 6 -2 1 3880.68 4072.72 37.73 o 7 -2 1 3939.75 4017.39 87.75 o 8 -2 1 1961.41 1870.57 34.20 o 9 -2 1 2428.66 2415.69 42.34 o 10 -2 1 15.35 22.84 12.26 o -10 -1 1 61.57 69.54 14.18 o -9 -1 1 2481.92 2374.18 43.95 o -8 -1 1 1398.26 1381.55 30.33 o -7 -1 1 425.06 379.08 25.56 o -6 -1 1 5016.53 5134.72 59.63 o -5 -1 1 11.03 13.32 3.24 o -4 -1 1 6732.28 6627.08 64.07 o -3 -1 1 3165.12 3064.29 66.02 o -2 -1 1 6738.18 6955.85 73.49 o -1 -1 1 7558.65 8214.73 54.50 o 0 -1 1 1127.01 1177.60 8.35 o 1 -1 1 19407.01 20282.29 112.22 o 2 -1 1 3857.65 4226.38 35.75 o 3 -1 1 1230.00 1005.63 14.31 o 4 -1 1 7168.56 7345.67 53.98 o 5 -1 1 536.46 504.34 7.34 o 6 -1 1 8364.87 8483.50 166.22 o 7 -1 1 1696.82 1670.98 29.95 o 8 -1 1 3693.63 3764.35 52.61 o 9 -1 1 1505.44 1509.95 47.83 o 10 -1 1 476.03 443.06 29.57 o -10 0 1 551.93 547.31 21.40 o -9 0 1 2083.19 2125.08 41.05 o -8 0 1 43.43 45.41 6.71 o -7 0 1 1989.71 1953.40 34.19 o -6 0 1 1383.90 1365.43 25.83 o -5 0 1 4174.54 4344.91 50.03 o -4 0 1 13591.86 13855.36 118.67 o -3 0 1 674.67 693.58 13.01 o -2 0 1 3398.81 3435.03 48.25 o -1 0 1 5574.97 6268.01 74.23 o 0 0 1 7830.95 8021.73 54.59 o 1 0 1 14490.89 15403.27 118.06 o 2 0 1 404.10 429.06 10.82 o 3 0 1 4846.35 5123.59 37.86 o 4 0 1 3431.13 3654.54 30.50 o 5 0 1 3984.64 4120.93 35.12 o 6 0 1 2054.99 2156.67 32.39 o 7 0 1 162.19 163.19 9.06 o 8 0 1 2877.15 2824.59 43.95 o 9 0 1 437.99 410.36 21.15 o 10 0 1 1236.19 1225.38 31.11 o -10 1 1 2165.34 2184.18 44.36 o -9 1 1 1410.03 1433.01 32.83 o -8 1 1 853.98 765.39 52.35 o -7 1 1 4590.00 4509.86 57.51 o -6 1 1 110.55 95.73 12.24 o -5 1 1 9448.03 9589.63 90.88 o -4 1 1 4705.47 4953.35 38.83 o -3 1 1 133.51 118.32 3.64 o -2 1 1 35541.06 34550.66 228.72 o -1 1 1 317.68 319.20 6.19 o 0 1 1 20742.68 19663.14 162.03 o 1 1 1 2919.71 3113.76 27.28 o 2 1 1 1734.69 1850.83 18.88 o 3 1 1 5685.60 5952.92 42.82 o 4 1 1 353.27 368.62 6.93 o 5 1 1 5667.02 5397.92 43.07 o 6 1 1 744.68 706.02 17.13 o 7 1 1 517.11 513.50 42.09 o 8 1 1 3243.44 3155.51 46.99 o 9 1 1 2.89 12.24 4.32 o 10 1 1 2585.54 2668.70 69.61 o -10 2 1 2700.09 2863.33 51.42 o -9 2 1 492.75 470.69 18.57 o -8 2 1 1681.45 1609.77 32.79 o -7 2 1 4684.80 4659.76 59.24 o -6 2 1 2524.24 2405.75 36.20 o -5 2 1 5657.59 5526.38 77.49 o -4 2 1 255.04 262.08 6.22 o -3 2 1 11122.41 11658.64 79.70 o -2 2 1 2130.66 2064.52 18.52 o -1 2 1 2301.18 2481.25 36.07 o 0 2 1 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