#------------------------------------------------------------------------------ #$Date: 2017-06-28 06:25:09 +0300 (Wed, 28 Jun 2017) $ #$Revision: 198194 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043489.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7043489 loop_ _publ_author_name 'Sun, Wei' 'Huang, Ya-Xi' 'Pan, Yuanming' 'Mi, Jin-Xiao' _publ_section_title ; Strong spin frustration and negative magnetization in LnCu3(OH)6Cl3 (Ln = Nd and Sm) with triangular lattices: The effects of lanthanides ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01798G _journal_year 2017 _chemical_formula_sum 'Cl3 Cu3 Gd H6 O6' _chemical_formula_weight 556.27 _chemical_name_systematic ; ? ; _space_group_crystal_system trigonal _space_group_IT_number 164 _space_group_name_Hall '-P 3 2"' _space_group_name_H-M_alt 'P -3 m 1' _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 6.7982(4) _cell_length_b 6.7982(4) _cell_length_c 5.6062(3) _cell_measurement_reflns_used 3098 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.768 _cell_measurement_theta_min 3.460 _cell_volume 224.38(2) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)' _computing_publication_material 'SHELXL-2013 (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2015)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Diffraction CCD area-detector' _diffrn_measurement_method '1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_unetI/netI 0.0089 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 3098 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.768 _diffrn_reflns_theta_min 3.460 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 15.185 _exptl_absorpt_correction_T_max 0.763 _exptl_absorpt_correction_T_min 0.536 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SMART (Bruker, 2001)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 4.117 _exptl_crystal_description prism _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.872 _refine_diff_density_min -0.370 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef 0.0153(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 244 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0091 _refine_ls_R_factor_gt 0.0091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+0.3683P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0255 _refine_ls_wR_factor_ref 0.0255 _reflns_Friedel_coverage 0.000 _reflns_number_gt 244 _reflns_number_total 244 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01798g2.cif _cod_data_source_block gdcu3 _cod_original_cell_volume 224.38(3) _cod_database_code 7043489 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.243 _shelx_estimated_absorpt_t_max 0.263 _shelxl_version_number 2013-2 _shelx_res_file ; TITL GdCu3O6H6Cl3_0m_a.res in P-3m1 REM Old TITL GdCu3O6H6Cl3_0m in P-3m1 REM SHELXT solution in P-3m1 REM R1 0.062, Rweak 0.008, Alpha 0.034, Orientation as input REM Formula found by SHELXT: O6 Cl3 Cu3 Gd CELL 0.71073 6.7982 6.7982 5.6062 90.000 90.000 120.000 ZERR 1.000 0.0004 0.0004 0.0003 0.000 0.000 0.000 LATT 1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, -Z SYMM X-Y, -Y, -Z SYMM -X, -X+Y, -Z SFAC O H CL CU GD UNIT 6 6 3 3 1 TEMP -100.000 SIZE 0.12 0.12 0.13 OMIT 0 0 1 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 HTAB EQIV $2 x, y, z-1 HTAB O1 Cl1_$2 HTAB O1 Cl2 ACTA WGHT 0.012800 0.368300 EXTI 0.015319 FVAR 0.70221 GD1 5 0.000000 0.000000 0.500000 10.08333 0.00290 0.00290 = 0.00982 0.00000 0.00000 0.00145 CU1 4 0.500000 0.500000 0.500000 10.25000 0.00271 0.00271 = 0.00807 0.00097 -0.00097 0.00043 CL1 3 0.333333 0.666667 0.863983 10.16667 0.01421 0.01421 = 0.00637 0.00000 0.00000 0.00711 CL2 3 0.000000 0.000000 0.000000 10.08333 0.01162 0.01162 = 0.00564 0.00000 0.00000 0.00581 O1 1 0.192685 0.385370 0.367183 10.50000 0.00491 0.00575 = 0.00494 0.00033 0.00017 0.00288 DFIX 0.82 0.02 O1 H1 H1 2 0.199033 0.398066 0.225817 10.50000 0.02105 HKLF 4 REM GdCu3O6H6Cl3_0m_a.res in P-3m1 REM R1 = 0.0091 for 244 Fo > 4sig(Fo) and 0.0091 for all 244 data REM 22 parameters refined using 1 restraints END WGHT 0.0056 0.3339 REM Instructions for potential hydrogen bonds HTAB O1 Cl1_$2 HTAB O1 Cl2 REM Highest difference peak 0.872, deepest hole -0.370, 1-sigma level 0.083 Q1 1 0.0000 0.0000 0.3593 10.16667 0.05 0.87 Q2 1 0.2807 0.4196 0.4038 11.00000 0.05 0.25 Q3 1 0.1113 0.1113 0.5000 10.50000 0.05 0.25 Q4 1 0.2166 0.4331 0.6097 10.50000 0.05 0.21 Q5 1 0.4274 0.7137 0.8872 10.50000 0.05 0.21 Q6 1 0.0860 0.1719 0.2393 10.50000 0.05 0.21 Q7 1 0.1449 0.2897 0.4096 10.50000 0.05 0.20 Q8 1 -0.0822 -0.1644 0.3072 10.50000 0.05 0.18 Q9 1 0.0513 0.1025 0.0534 10.50000 0.05 0.17 Q10 1 -0.0453 -0.0906 0.0618 10.50000 0.05 0.16 Q11 1 0.5415 0.4585 0.2434 10.50000 0.05 0.15 Q12 1 0.0371 0.1997 0.3786 11.00000 0.05 0.15 Q13 1 -0.1274 0.1274 0.1109 10.50000 0.05 0.15 Q14 1 0.1668 0.4912 0.0157 11.00000 0.05 0.15 Q15 1 -0.0981 0.2948 0.2255 11.00000 0.05 0.15 Q16 1 0.3333 0.6667 0.2741 10.16667 0.05 0.14 Q17 1 0.4633 0.9266 0.9846 10.50000 0.05 0.12 Q18 1 0.3989 0.7979 0.7003 10.50000 0.05 0.12 Q19 1 0.2501 0.5001 0.1832 10.50000 0.05 0.11 Q20 1 0.6640 0.6062 0.3613 11.00000 0.05 0.11 ; _shelx_res_checksum 29017 _shelx_hkl_file ; 1 -1 0 486.75 11.40 -1 0 0 480.85 11.30 -1 0 0 471.05 11.20 0 1 0 460.85 11.50 0 1 0 488.05 11.60 0 1 0 479.95 11.30 0 1 0 466.35 11.70 0 1 0 450.75 11.50 -1 0 0 497.25 11.40 1 -1 0 460.75 11.40 -1 1 0 481.95 11.30 -1 1 0 485.25 11.50 1 0 0 474.55 11.30 1 0 0 497.15 11.30 0 -1 0 487.05 11.50 0 -1 0 507.45 11.60 0 -1 0 506.85 11.40 0 -1 0 502.65 11.80 0 -1 0 463.75 11.60 1 0 0 476.45 11.30 -1 1 0 461.95 11.40 -1 -1 0 1783.12 42.10 -1 -1 0 1852.61 42.80 -1 -1 0 1869.21 41.70 -1 -1 0 1680.13 43.60 2 -1 0 1773.42 41.20 2 -1 0 1790.52 42.80 -1 2 0 1824.92 45.60 -1 2 0 1686.23 39.50 -1 2 0 1674.13 40.30 -1 2 0 1862.51 42.10 1 -2 0 1741.83 42.00 -2 1 0 1840.92 41.20 1 1 0 1671.03 39.60 1 1 0 1795.32 43.90 -2 1 0 1758.12 43.30 1 -2 0 1717.43 43.80 1 -2 0 1818.42 41.60 1 -2 0 1749.72 40.30 -2 1 0 1699.13 43.60 -2 0 0 5421.56 122.49 0 2 0 5124.19 121.69 -2 0 0 5399.46 122.49 -2 0 0 5210.38 122.79 0 2 0 5058.39 121.09 0 2 0 5223.28 120.79 2 -2 0 5078.59 120.19 0 2 0 4888.31 126.19 -2 2 0 5213.58 120.39 0 -2 0 5212.58 124.89 -2 2 0 5042.70 120.19 -2 2 0 5142.59 124.69 2 0 0 5191.88 121.29 0 -2 0 5378.06 124.89 0 -2 0 5252.37 126.49 2 0 0 5302.97 121.09 -1 -2 0 956.90 23.20 -1 -2 0 953.40 24.00 -1 -2 0 927.21 24.10 3 -1 0 964.50 22.60 3 -1 0 914.11 22.30 -2 3 0 1003.70 23.60 -2 3 0 944.11 22.80 -2 3 0 934.71 23.90 1 2 0 978.90 23.20 2 -3 0 981.70 23.90 1 2 0 946.41 22.80 1 2 0 918.11 23.80 1 2 0 956.60 24.10 -3 1 0 946.21 22.90 2 -3 0 931.41 23.00 -3 1 0 968.20 23.00 -2 -1 0 882.41 24.00 3 -2 0 945.51 22.80 -1 3 0 963.90 22.90 -1 3 0 988.10 23.20 -1 3 0 905.81 23.90 -1 3 0 952.50 23.50 -2 -1 0 973.60 23.20 3 -2 0 956.20 22.60 1 -3 0 1010.80 23.50 -3 2 0 966.40 23.50 2 1 0 982.70 23.00 2 1 0 892.31 24.30 1 -3 0 980.30 24.10 1 -3 0 967.40 23.10 2 1 0 959.30 22.90 2 1 0 974.00 22.80 -3 2 0 973.10 23.20 0 3 0 969.60 24.10 0 3 0 960.20 23.70 0 3 0 970.70 23.50 0 3 0 882.51 22.70 3 -3 0 917.01 22.80 -3 0 0 949.11 23.10 0 -3 0 868.31 23.90 -3 3 0 920.81 24.10 3 0 0 964.50 22.70 0 -3 0 906.21 23.50 0 -3 0 961.70 23.40 3 0 0 923.01 22.40 -3 3 0 951.10 23.50 -1 -3 0 254.47 9.50 4 -1 0 235.48 7.70 4 -1 0 250.17 7.90 -3 4 0 249.18 8.20 -3 4 0 249.97 9.50 -1 -3 0 255.87 8.70 -3 4 0 247.48 8.90 1 3 0 250.07 8.50 -4 1 0 243.08 8.40 1 3 0 255.87 9.40 1 3 0 242.68 9.30 1 3 0 241.48 8.20 3 -4 0 250.47 9.30 3 -4 0 244.68 8.40 -2 -2 0 9481.65 218.88 -2 -2 0 9687.33 229.38 -2 4 0 9726.63 223.98 4 -2 0 9102.79 212.48 -2 4 0 9643.04 220.18 -2 4 0 9430.16 226.78 4 -2 0 9565.24 216.48 2 -4 0 9116.69 222.08 2 2 0 9618.84 215.18 2 -4 0 9999.00 218.18 2 2 0 9495.75 212.48 2 2 0 9076.09 225.78 2 -4 0 9122.29 218.58 -4 2 0 9404.26 220.08 -1 4 0 246.58 8.80 -3 -1 0 245.38 8.40 -1 4 0 253.17 8.30 -1 4 0 258.07 9.40 4 -3 0 242.08 8.00 -1 4 0 244.18 8.40 -3 -1 0 227.68 9.20 3 1 0 229.28 9.60 1 -4 0 255.97 8.50 3 1 0 250.37 8.10 3 1 0 235.58 7.80 -4 3 0 249.78 8.60 1 -4 0 246.88 8.60 1 -4 0 239.38 9.20 -4 3 0 247.58 9.40 0 4 0 4017.90 96.69 -4 0 0 4181.08 99.79 4 -4 0 3967.60 89.39 0 4 0 3984.10 91.19 0 4 0 4154.08 95.29 0 4 0 4055.89 90.29 0 -4 0 3656.03 89.89 -4 4 0 3949.41 90.39 4 0 0 3832.72 91.99 -4 4 0 4094.29 91.49 0 -4 0 4170.78 90.99 4 0 0 3944.61 88.79 4 0 0 4181.88 95.59 5 -1 0 878.61 22.00 5 -1 0 846.82 21.90 -4 5 0 864.11 22.60 -4 5 0 880.91 24.90 -4 5 0 879.61 23.90 -1 -4 0 896.71 24.90 -1 -4 0 865.91 23.50 1 4 0 861.31 24.40 4 -5 0 832.52 22.70 1 4 0 872.51 24.60 1 4 0 841.72 22.60 1 4 0 886.31 23.30 -5 1 0 834.22 23.10 5 -2 0 122.09 5.20 -3 5 0 126.19 6.30 -2 -3 0 118.19 5.90 -2 -3 0 122.79 6.60 -3 5 0 123.89 5.60 -3 5 0 123.99 6.70 5 -2 0 126.69 5.20 -5 2 0 116.69 5.70 3 -5 0 122.59 5.20 2 3 0 118.79 6.70 2 3 0 130.59 5.80 3 -5 0 124.39 6.50 3 -5 0 120.19 5.80 2 3 0 120.09 5.40 5 -3 0 122.99 5.30 -2 5 0 122.79 5.60 -2 5 0 119.19 6.50 -3 -2 0 123.89 6.00 5 -3 0 119.39 5.20 -2 5 0 132.59 6.30 -3 -2 0 123.79 6.70 2 -5 0 129.49 5.60 -5 3 0 123.59 5.90 3 2 0 114.89 5.30 3 2 0 116.29 6.80 2 -5 0 123.49 5.90 3 2 0 127.69 5.50 3 2 0 143.39 5.80 2 -5 0 118.69 6.40 -1 5 0 857.81 24.30 -4 -1 0 854.91 23.00 -1 5 0 875.01 23.20 -1 5 0 837.62 23.40 5 -4 0 868.51 22.30 -1 5 0 842.12 22.60 -4 -1 0 919.61 25.20 -5 4 0 863.11 24.70 -5 4 0 818.92 23.20 4 1 0 835.22 22.00 1 -5 0 847.72 23.00 1 -5 0 880.11 24.50 1 -5 0 858.31 23.30 4 1 0 853.31 25.20 4 1 0 872.51 22.10 5 -5 0 661.73 18.90 0 5 0 682.33 19.80 0 5 0 677.73 19.20 0 5 0 672.93 20.20 -5 0 0 680.73 19.60 0 5 0 700.83 20.90 0 -5 0 705.43 21.30 0 -5 0 688.93 20.40 5 0 0 683.03 18.40 0 -5 0 692.13 20.00 5 0 0 680.23 19.20 -5 5 0 670.83 20.10 5 0 0 670.03 21.70 -5 5 0 686.63 21.20 -5 6 0 265.67 10.00 -5 6 0 248.28 10.80 6 -1 0 253.27 9.10 -5 6 0 268.47 11.90 -1 -5 0 248.18 10.50 6 -1 0 270.27 12.20 1 5 0 268.07 10.00 1 5 0 256.27 11.50 5 -6 0 254.27 9.90 1 5 0 265.67 10.40 1 5 0 256.77 11.30 -6 1 0 262.07 10.40 -4 6 0 2772.62 66.89 -2 -4 0 2775.72 66.19 6 -2 0 2761.02 64.19 -4 6 0 2825.22 65.39 -4 6 0 2800.42 67.99 2 4 0 2738.63 64.99 2 4 0 2872.01 65.59 4 -6 0 2858.81 65.89 2 4 0 2839.62 68.09 4 -6 0 2898.41 64.29 -6 2 0 2748.12 65.99 -3 6 0 1052.09 27.20 6 -3 0 1050.79 26.30 -3 -3 0 1003.20 27.80 -3 6 0 1018.40 29.30 -3 6 0 1009.30 28.30 -6 3 0 997.50 27.80 3 3 0 1037.10 26.80 3 -6 0 1045.60 27.70 3 -6 0 1067.99 26.60 3 3 0 1031.30 26.70 3 3 0 1062.79 30.30 3 3 0 1048.80 26.90 -2 6 0 2693.63 64.59 -4 -2 0 2730.23 65.29 -2 6 0 2850.11 66.29 -2 6 0 2840.12 67.39 4 2 0 2712.63 68.19 2 -6 0 2800.62 65.59 -6 4 0 2765.72 65.79 4 2 0 2702.03 63.89 -6 4 0 2856.71 67.89 2 -6 0 2852.21 64.69 -5 -1 0 263.87 10.50 -1 6 0 266.07 10.60 -1 6 0 264.17 11.40 -1 6 0 265.57 10.10 -1 6 0 266.97 10.80 -6 5 0 251.27 11.60 5 1 0 257.97 12.10 1 -6 0 250.87 10.40 5 1 0 246.98 9.20 1 -6 0 263.47 10.50 -6 5 0 249.88 10.70 0 6 0 4011.40 93.99 0 6 0 4063.19 92.49 0 6 0 4133.59 93.49 -6 0 0 4041.20 93.29 0 6 0 4002.90 95.09 -6 6 0 3939.81 93.89 6 0 0 3913.71 90.89 -6 6 0 4097.89 95.99 6 0 0 4053.49 96.89 0 -6 0 4084.09 93.69 -6 6 0 4048.19 92.39 -6 7 0 126.39 8.00 -1 -6 0 128.99 7.70 7 -1 0 122.69 6.20 -6 7 0 140.49 7.40 7 -1 0 127.19 10.30 1 6 0 131.59 7.20 1 6 0 128.29 8.20 -7 1 0 121.99 7.40 -2 -5 0 443.46 15.80 7 -2 0 425.36 13.60 -5 7 0 421.46 14.80 -5 7 0 451.25 16.40 7 -2 0 443.26 17.50 2 5 0 426.76 14.50 -7 2 0 452.45 15.80 2 5 0 427.26 16.90 -4 7 0 414.96 16.10 -4 7 0 389.26 13.60 7 -3 0 384.76 12.60 -4 7 0 390.76 14.90 -3 -4 0 376.66 14.30 4 -7 0 411.06 14.20 -7 3 0 387.86 14.40 3 4 0 374.56 13.10 3 4 0 402.46 16.30 -3 7 0 385.66 14.70 -4 -3 0 383.56 14.30 -3 7 0 387.86 13.60 -3 7 0 384.56 15.40 -7 4 0 377.96 14.40 4 3 0 416.26 13.30 3 -7 0 405.76 14.30 4 3 0 402.36 16.60 -2 7 0 428.96 14.80 -2 7 0 424.06 15.70 -2 7 0 429.56 16.40 -5 -2 0 436.36 15.50 5 2 0 415.86 13.80 -7 5 0 430.46 15.80 2 -7 0 440.46 15.50 5 2 0 428.86 17.60 -6 -1 0 129.69 7.70 -1 7 0 142.69 7.50 1 -7 0 125.19 7.60 6 1 0 125.99 6.40 -7 6 0 127.29 7.90 0 7 0 96.09 6.40 -7 0 0 87.89 6.50 0 7 0 92.39 7.60 7 0 0 83.89 5.30 -7 7 0 82.59 5.90 0 -7 0 93.89 6.80 -7 7 0 86.19 6.90 -7 8 0 614.74 20.20 -1 -7 0 609.94 21.30 -7 8 0 600.84 21.70 8 -1 0 623.34 18.40 -8 1 0 558.14 20.60 1 7 0 563.64 19.50 -2 -6 0 1902.91 49.70 -6 8 0 1990.60 48.80 -6 8 0 1936.61 50.69 8 -2 0 1926.91 46.30 -8 2 0 1664.13 48.80 2 6 0 1948.71 48.10 -3 -5 0 121.19 8.00 8 -3 0 131.59 6.70 -5 8 0 131.19 7.60 -5 8 0 129.19 8.50 -8 3 0 132.59 8.30 3 5 0 122.79 7.10 -4 8 0 2947.91 71.69 -4 -4 0 2954.00 71.19 -4 8 0 2891.21 69.59 -8 4 0 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416.66 14.20 5 -7 3 393.46 15.60 2 5 3 419.36 16.40 -4 7 -3 21.40 3.00 3 4 3 22.20 3.40 -7 3 3 23.80 3.10 3 4 3 28.80 4.30 4 -7 3 22.60 3.60 3 4 3 23.30 3.70 -3 7 -3 5.60 1.90 4 3 3 5.50 2.10 4 3 3 7.90 2.50 4 3 3 6.80 3.00 3 -7 3 4.70 2.10 4 3 3 9.60 2.80 -7 4 3 4.90 1.80 -2 7 -3 175.28 8.00 2 -7 3 166.18 9.30 -7 5 3 165.98 8.50 5 2 3 162.48 8.80 5 2 3 179.58 9.70 -1 7 -3 101.69 5.90 6 1 3 107.49 7.00 -7 6 3 108.49 7.00 1 -7 3 102.79 7.40 0 7 -3 65.39 4.80 0 -7 3 71.19 6.30 -7 7 3 72.49 6.20 7 0 3 67.59 5.80 -6 8 -3 1152.58 32.70 2 6 3 1129.99 35.10 2 6 3 1143.49 33.30 -8 2 3 1171.48 32.70 6 -8 3 1193.98 34.70 -5 8 -3 14.10 3.10 -8 3 3 18.00 3.10 5 -8 3 14.20 3.60 3 5 3 19.60 6.00 3 5 3 13.70 3.30 -4 8 -3 1582.14 41.70 4 4 3 1601.24 43.10 4 -8 3 1710.03 44.80 -8 4 3 1573.84 42.40 -3 8 -3 160.68 8.30 5 3 3 163.38 9.30 3 -8 3 160.48 9.80 -8 5 3 161.88 9.00 -2 8 -3 753.42 22.90 -8 6 3 821.22 25.20 2 -8 3 746.53 25.80 6 2 3 788.82 24.90 0 0 -4 1893.61 43.30 0 0 4 1884.71 42.60 0 0 4 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12.20 -2 -1 4 436.96 14.40 -2 2 -4 5094.99 112.49 -2 2 -4 5005.20 115.39 -2 2 -4 5146.08 112.49 0 2 4 5342.87 114.09 -2 0 4 5168.78 116.79 0 2 4 5036.70 119.09 -2 0 4 5179.48 114.79 0 2 4 5148.39 113.09 2 -2 4 5244.68 115.79 2 -2 4 4863.11 114.39 2 -2 4 5269.77 113.59 2 -2 4 5395.46 116.19 -1 -1 -4 157.28 4.80 -1 2 -4 165.08 7.30 -1 -1 -4 162.48 5.30 -1 2 -4 155.48 4.50 -1 2 -4 163.98 4.70 1 1 4 156.08 6.40 1 -2 4 167.08 5.80 1 1 4 158.78 6.00 1 1 4 165.98 6.50 1 -2 4 159.58 6.10 -2 1 4 160.58 5.90 1 -2 4 166.28 6.20 -2 1 4 156.78 7.20 1 -2 4 161.38 7.20 -2 0 -4 5390.46 122.19 0 2 -4 5307.37 121.89 -2 0 -4 5456.15 119.19 -2 2 4 5356.86 126.59 -2 2 4 5401.66 120.99 0 -2 4 5306.57 122.89 2 0 4 5326.27 130.99 0 -2 4 5578.24 122.29 -2 2 4 5462.15 120.09 2 0 4 5596.54 120.19 -2 2 4 5600.84 120.09 -2 2 4 5485.95 119.79 0 -2 4 5565.74 121.29 -3 1 -4 282.77 10.20 1 2 -4 295.57 11.30 -1 -2 4 290.17 8.40 -1 -2 4 288.17 11.20 3 -1 4 288.07 9.70 -1 -2 4 283.17 8.30 -2 3 4 287.17 8.60 3 -1 4 272.67 10.40 -2 3 4 287.17 8.50 -2 3 4 271.27 8.80 2 2 -4 1724.63 42.90 -4 2 -4 1600.34 41.70 2 2 -4 1670.83 44.40 -2 4 4 1666.93 39.00 4 -2 4 1670.93 41.90 4 -2 4 1641.94 40.40 -2 4 4 1568.84 39.60 -2 -2 4 1648.24 38.10 3 2 -4 754.42 25.20 -5 3 -4 746.13 23.80 -2 5 4 808.62 22.80 -3 -2 4 749.62 19.80 -2 5 4 740.13 22.00 5 -3 4 752.22 21.90 5 -3 4 783.92 23.40 3 1 -4 450.45 16.60 -4 3 -4 441.66 15.70 -1 4 4 420.56 14.10 -3 -1 4 427.16 11.40 4 -3 4 439.86 15.00 4 -3 4 450.55 14.10 -1 4 4 441.46 13.30 -3 3 -4 158.88 6.20 -3 3 -4 166.38 8.30 3 0 -4 164.18 8.40 0 3 4 167.78 6.60 3 -3 4 165.48 7.50 0 3 4 149.59 7.00 -3 0 4 166.08 7.70 3 -3 4 170.18 8.30 3 -3 4 165.38 6.90 -2 3 -4 444.16 11.90 -2 3 -4 448.86 15.10 2 -3 4 431.36 12.80 -3 1 4 436.26 13.40 1 2 4 411.46 13.60 2 -3 4 446.86 15.10 2 -3 4 409.46 13.30 1 2 4 441.76 12.90 -3 1 4 476.65 14.80 -1 3 -4 273.77 11.20 -1 3 -4 293.67 7.90 -2 -1 -4 288.77 8.90 1 -3 4 301.07 11.60 2 1 4 280.47 10.40 2 1 4 288.97 9.60 1 -3 4 279.27 9.50 -3 2 4 285.17 9.00 -3 2 4 283.47 9.80 -3 0 -4 179.58 7.50 0 3 -4 181.98 8.90 -3 3 4 179.78 5.80 -3 3 4 183.28 6.20 3 0 4 184.38 7.60 3 0 4 188.78 8.40 0 -3 4 198.08 9.30 0 -3 4 176.38 6.90 -3 3 4 215.18 6.60 -3 3 4 186.78 5.90 3 0 4 183.68 8.30 1 3 -4 697.03 21.80 -4 1 -4 680.03 20.30 -3 4 4 677.03 18.50 4 -1 4 664.33 20.50 4 -1 4 679.13 19.50 -1 -3 4 675.83 18.20 2 3 -4 415.06 16.30 -5 2 -4 415.76 15.30 2 3 -4 402.36 17.00 5 -2 4 428.06 14.30 5 -2 4 413.86 15.20 -3 5 4 399.46 13.60 -2 -3 4 407.56 12.80 6 -3 4 50.99 5.10 -3 6 4 53.59 4.70 6 -3 4 65.59 5.10 -3 -3 4 54.79 4.10 -3 7 4 196.38 10.40 7 -4 4 203.58 10.90 -4 -3 4 197.08 9.10 7 -4 4 203.98 10.10 6 -4 4 2480.15 60.89 6 -4 4 2572.54 62.69 -2 6 4 2465.45 61.59 -4 -2 4 2525.85 58.79 4 1 -4 104.69 7.70 -1 5 4 97.59 6.30 5 -4 4 95.59 6.50 5 -4 4 112.79 6.30 -1 5 4 107.09 5.80 -4 -1 4 115.69 5.00 4 0 -4 3574.94 85.49 -4 4 -4 3626.04 85.89 -4 4 -4 3535.45 81.49 4 -4 4 3760.32 82.79 -4 0 4 3585.64 78.99 4 -4 4 3604.24 83.89 0 4 4 3503.75 83.49 0 4 4 3621.04 82.19 4 -1 -4 433.66 15.00 -3 4 -4 441.86 12.80 -3 4 -4 429.56 15.90 3 -4 4 423.36 14.30 1 3 4 412.66 14.50 1 3 4 453.25 13.70 -4 1 4 422.86 14.40 3 -4 4 452.95 13.80 -2 4 -4 1656.73 43.20 -2 4 -4 1666.83 38.60 2 2 4 1640.84 41.60 -4 2 4 1609.74 36.70 -4 2 4 1678.33 40.50 -4 2 4 1659.53 40.90 2 2 4 1668.93 40.30 -4 2 4 1696.43 36.80 2 -4 4 1616.34 40.70 -1 4 -4 715.63 22.30 -1 4 -4 684.83 17.30 -3 -1 -4 686.23 19.20 1 -4 4 652.13 19.40 3 1 4 692.63 20.90 3 1 4 725.43 19.90 -4 3 4 693.23 17.40 -4 3 4 701.43 18.90 -4 0 -4 3363.96 77.89 0 4 -4 3403.66 73.49 0 4 -4 3341.87 80.49 4 0 4 3268.37 78.69 4 0 4 3436.16 77.59 0 -4 4 3338.67 76.69 -4 4 4 3292.37 75.59 -5 1 -4 100.79 6.70 5 -1 4 93.59 5.90 5 -1 4 102.99 6.80 -1 -4 4 104.59 5.70 -4 5 4 94.49 5.50 6 -2 4 2762.52 67.09 6 -2 4 2731.03 65.39 -2 -4 4 2696.93 64.19 -4 6 4 2659.33 65.19 7 -3 4 157.58 9.50 -4 7 4 160.58 9.10 7 -3 4 159.28 8.80 -3 -4 4 162.38 8.30 7 -5 4 115.79 7.60 7 -5 4 116.39 8.20 -2 7 4 115.19 8.00 -5 -2 4 112.59 6.50 -5 -1 4 362.86 12.30 -1 6 4 380.46 13.70 6 -5 4 409.46 14.70 -1 6 4 368.16 14.90 6 -5 4 391.76 15.40 5 0 -4 132.69 8.70 -5 5 -4 128.79 6.60 5 -5 4 135.39 7.30 5 -5 4 125.39 7.70 -5 0 4 134.99 5.70 0 5 4 128.29 7.00 0 5 4 122.79 7.50 5 -1 -4 104.59 6.90 -4 5 -4 101.99 5.50 1 4 4 100.99 6.70 4 -5 4 100.39 6.50 1 4 4 110.29 6.10 -5 1 4 108.69 4.50 -3 5 -4 743.33 20.20 5 -2 -4 727.53 22.00 2 3 4 782.32 21.70 -5 2 4 757.42 18.90 2 3 4 765.02 23.10 -5 2 4 763.02 22.60 3 -5 4 736.03 22.30 -2 5 -4 415.46 12.30 -5 3 4 415.16 11.80 3 2 4 415.76 13.90 3 2 4 409.56 15.10 2 -5 4 396.36 14.10 -1 5 -4 103.39 4.70 1 -5 4 100.99 6.10 -5 4 4 98.99 5.10 4 1 4 106.19 6.20 4 1 4 99.89 6.70 0 5 -4 188.48 6.60 -5 0 -4 197.88 9.70 5 0 4 192.28 9.00 0 -5 4 188.08 8.80 5 0 4 194.98 9.90 -5 5 4 190.08 8.30 1 5 -4 307.27 8.60 6 -1 4 313.97 13.70 6 -1 4 301.07 12.30 -1 -5 4 297.07 12.10 -5 6 4 279.07 11.70 -2 -5 4 138.39 8.00 7 -2 4 141.29 9.00 -5 7 4 135.89 8.30 7 -2 4 128.89 8.00 -7 6 -4 278.57 12.00 -6 -1 4 274.07 11.30 -1 7 4 289.17 13.70 7 -6 4 305.87 14.00 -6 6 -4 1239.48 33.00 -6 0 4 1183.18 31.50 6 -6 4 1261.07 35.70 0 6 4 1242.18 33.70 0 6 4 1217.88 35.40 -5 6 -4 378.56 13.30 6 -1 -4 366.06 15.90 1 5 4 380.06 14.00 5 -6 4 389.96 15.30 -6 1 4 360.46 12.00 1 5 4 376.06 15.30 -4 6 -4 2454.95 58.99 4 -6 4 2438.36 61.69 2 4 4 2492.75 62.49 2 4 4 2579.14 60.69 2 4 4 2544.05 62.29 -6 2 4 2497.65 57.79 -3 6 -4 55.99 4.00 -6 3 4 53.79 3.70 3 3 4 69.19 5.10 3 -6 4 48.70 4.70 3 3 4 47.30 4.90 -2 6 -4 2789.92 63.79 4 2 4 2767.22 68.09 4 2 4 2742.73 68.09 4 2 4 2819.22 66.49 2 -6 4 2763.62 67.09 -6 4 4 2706.83 64.19 -1 6 -4 292.27 10.00 5 1 4 294.57 13.30 5 1 4 300.87 12.20 -6 5 4 297.47 11.30 1 -6 4 302.57 12.50 0 6 -4 1164.98 29.00 6 0 4 1207.48 34.80 0 -6 4 1174.18 33.40 6 0 4 1201.58 33.10 -6 6 4 1158.18 32.30 -1 -6 4 448.26 17.10 7 -1 4 443.86 16.90 -6 7 4 458.15 17.10 -6 7 -4 278.57 11.90 6 -7 4 295.07 13.80 1 6 4 274.67 12.40 1 6 4 288.97 13.90 -7 1 4 300.37 11.50 -5 7 -4 118.29 6.90 -7 2 4 118.99 6.40 5 -7 4 115.09 8.00 2 5 4 129.29 8.70 2 5 4 109.09 7.30 -4 7 -4 207.28 9.20 -7 3 4 201.98 8.90 3 4 4 208.18 11.30 3 4 4 216.58 10.40 4 -7 4 223.28 11.20 -3 7 -4 153.98 7.60 -7 4 4 160.68 7.80 4 3 4 168.68 10.00 3 -7 4 164.88 9.50 4 3 4 166.38 9.00 -2 7 -4 132.19 6.70 2 -7 4 138.19 8.60 5 2 4 146.79 9.30 5 2 4 140.39 8.40 -7 5 4 137.19 7.50 -1 7 -4 445.86 14.00 6 1 4 406.46 18.20 1 -7 4 424.36 17.20 -7 6 4 446.86 16.00 6 1 4 452.05 16.70 0 0 -5 1975.60 45.10 0 0 5 2027.10 45.20 0 0 5 1903.01 44.70 -1 1 -5 7.10 1.60 1 -1 5 10.60 1.60 -1 0 5 7.20 0.80 -1 0 5 7.20 1.50 1 -1 5 7.70 1.70 0 1 5 7.30 1.40 -1 0 5 7.20 0.80 -1 0 -5 108.39 4.50 0 1 -5 100.19 5.30 -1 1 5 102.99 6.20 0 -1 5 109.89 5.50 -1 1 5 103.49 3.90 1 0 5 122.09 5.30 1 0 5 102.99 5.10 0 -1 5 100.99 4.30 -1 1 5 106.49 3.90 1 1 -5 184.38 8.00 -2 1 -5 184.08 7.70 -1 -1 5 187.78 5.50 -1 -1 5 184.28 8.00 2 -1 5 176.48 7.00 -1 2 5 171.88 6.50 2 -1 5 168.78 7.50 -1 -1 5 190.08 5.60 -1 2 5 181.68 7.90 -3 2 -5 18.60 2.80 -2 -1 5 14.60 2.70 3 -2 5 17.80 2.70 3 -2 5 20.20 2.50 -2 -1 5 18.10 1.30 -2 2 -5 3337.37 75.99 -2 2 -5 3331.17 71.69 2 -2 5 3304.87 75.79 0 2 5 3155.08 74.09 -2 0 5 3303.47 74.79 2 -2 5 3235.08 73.59 2 -2 5 3131.99 74.79 -1 2 -5 176.88 8.10 1 1 5 177.78 7.40 1 -2 5 179.58 8.20 1 1 5 186.48 7.00 1 -2 5 183.58 7.20 0 2 -5 944.61 25.90 0 -2 5 980.90 26.30 2 0 5 876.81 24.80 0 -2 5 921.11 23.20 2 0 5 985.50 24.20 -2 2 5 924.41 25.30 -2 2 5 931.61 22.00 2 0 5 879.11 24.80 1 2 -5 117.29 6.90 -3 1 -5 114.19 6.10 3 -1 5 113.19 6.40 -1 -2 5 118.49 4.80 3 -1 5 121.19 6.00 -2 3 5 105.69 5.00 -4 2 -5 1659.43 42.20 2 2 -5 1624.24 42.80 4 -2 5 1638.34 42.30 4 -2 5 1646.74 40.50 -2 -2 5 1582.34 37.70 -2 4 5 1575.44 39.80 5 -3 5 45.40 4.20 -3 -2 5 43.10 3.10 5 -3 5 37.80 4.50 -2 5 5 45.80 4.20 -4 3 -5 133.39 8.10 4 -3 5 137.39 7.70 4 -3 5 142.79 7.10 -1 4 5 128.99 6.90 -3 -1 5 142.79 4.70 -3 3 -5 98.49 6.60 -3 3 -5 103.79 4.60 3 -3 5 94.39 5.30 3 -3 5 94.69 5.90 -3 0 5 95.49 6.40 0 3 5 91.99 5.60 -2 3 -5 21.50 3.30 -2 3 -5 19.70 1.60 2 -3 5 13.80 2.30 1 2 5 13.00 2.20 1 2 5 19.80 2.40 -1 3 -5 106.29 6.80 1 -3 5 111.99 5.60 2 1 5 104.69 6.10 2 1 5 112.99 5.70 0 3 -5 284.37 12.00 0 -3 5 278.37 9.70 -3 3 5 284.27 8.70 3 0 5 291.17 10.50 3 0 5 277.27 11.20 1 3 -5 4.70 2.20 4 -1 5 5.10 1.80 4 -1 5 4.60 1.90 -1 -3 5 4.40 1.40 -3 4 5 4.60 1.50 -5 2 -5 68.69 6.60 -2 -3 5 68.29 4.30 5 -2 5 69.79 6.00 -3 5 5 67.99 4.90 5 -2 5 74.59 5.40 6 -3 5 88.59 6.30 -3 -3 5 88.89 5.40 6 -3 5 89.49 7.10 -3 6 5 87.99 6.30 6 -4 5 1574.14 43.10 6 -4 5 1546.05 41.10 -4 -2 5 1559.74 38.20 -2 6 5 1544.25 41.60 -1 5 5 174.78 8.90 -4 -1 5 166.88 6.30 5 -4 5 173.58 8.50 5 -4 5 175.78 9.50 -4 4 -5 708.03 19.90 4 -4 5 726.53 22.60 0 4 5 724.63 22.20 -4 0 5 747.03 17.40 4 -4 5 743.23 21.40 -3 4 -5 143.19 5.90 -3 4 -5 157.38 9.00 3 -4 5 142.39 7.60 1 3 5 138.39 7.60 -2 4 -5 1667.13 37.50 -2 4 -5 1609.64 43.50 2 2 5 1674.33 40.40 2 2 5 1604.84 41.90 2 -4 5 1576.44 40.80 1 -4 5 4.50 1.60 3 1 5 3.40 1.80 -4 3 5 5.90 1.20 3 1 5 6.30 1.90 3 1 5 3.40 1.60 -4 4 5 2153.88 50.99 4 0 5 2202.18 55.19 0 -4 5 2142.49 52.59 4 0 5 2269.67 53.39 -4 5 5 80.69 5.20 -1 -4 5 77.69 5.10 5 -1 5 80.99 5.70 -2 -4 5 692.13 21.40 6 -2 5 780.32 23.10 -4 6 5 683.83 22.00 6 -2 5 754.02 24.60 -6 5 -5 10.70 2.70 6 -5 5 5.60 2.40 6 -5 5 3.30 2.20 -5 -1 5 5.10 1.60 -1 6 5 5.70 2.40 -5 5 -5 68.89 4.80 -5 0 5 73.09 3.80 5 -5 5 72.29 5.60 0 5 5 74.99 6.10 5 -5 5 78.49 6.40 5 -1 -5 173.58 9.80 -4 5 -5 181.38 7.60 1 4 5 171.38 9.30 4 -5 5 175.88 9.40 -5 1 5 167.28 5.80 -3 5 -5 41.10 3.20 2 3 5 43.90 4.10 3 -5 5 47.40 4.60 2 3 5 43.20 4.60 -5 2 5 39.10 2.30 -2 5 -5 75.09 3.80 -5 3 5 74.09 3.70 3 2 5 76.39 5.40 3 2 5 72.79 6.00 2 -5 5 74.69 5.50 4 1 5 82.29 5.80 -5 4 5 81.89 4.60 1 -5 5 85.49 5.90 4 1 5 87.89 6.70 -5 5 5 19.60 2.70 5 0 5 21.90 3.30 0 -5 5 17.20 2.90 5 0 5 22.60 3.80 6 -1 5 155.78 8.80 -5 6 5 148.79 8.00 -1 -5 5 153.58 8.40 0 6 5 1178.88 35.10 -6 0 5 1160.68 30.20 6 -6 5 1209.58 35.80 -5 6 -5 2.90 1.60 5 -6 5 3.90 2.30 -6 1 5 6.10 1.60 1 5 5 8.10 2.80 -4 6 -5 1632.14 40.10 2 4 5 1636.74 42.30 -6 2 5 1608.84 38.40 2 4 5 1628.64 44.30 4 -6 5 1598.04 43.80 -3 6 -5 88.09 5.00 -6 3 5 88.09 4.60 3 3 5 84.49 6.20 3 3 5 90.99 7.20 3 -6 5 94.09 6.90 -2 6 -5 715.53 18.90 -6 4 5 692.73 19.70 2 -6 5 700.53 22.90 4 2 5 697.73 23.90 4 2 5 703.43 23.90 4 2 5 752.12 22.70 -6 5 5 155.98 7.60 1 -6 5 154.18 8.90 5 1 5 155.88 9.80 5 1 5 164.58 8.90 0 -6 5 1037.10 30.60 6 0 5 1003.30 32.00 -6 6 5 1024.60 29.10 0 0 6 2697.63 61.49 -1 0 6 596.34 15.00 1 -1 6 580.14 17.00 0 1 6 582.24 16.60 -1 1 6 17.50 1.80 1 0 6 15.40 2.30 1 0 6 16.10 2.30 0 -1 6 19.10 2.10 -1 2 6 323.97 10.70 -1 -1 6 332.97 9.60 2 -1 6 342.57 12.30 -3 2 -6 441.36 11.80 -1 3 6 418.26 13.90 -2 -1 6 424.66 11.10 3 -2 6 406.46 15.10 2 -2 6 1710.13 43.00 0 2 6 1733.73 42.30 1 -2 6 314.77 11.20 -2 1 6 341.67 8.70 1 1 6 335.27 11.90 0 -2 6 1844.62 43.40 2 0 6 1812.92 45.70 -2 2 6 1860.21 42.30 2 0 6 1813.02 45.70 -1 -2 6 70.19 3.90 3 -1 6 73.49 5.50 -2 3 6 73.19 4.40 4 -2 6 2045.50 52.59 -2 4 6 2010.10 49.90 -2 -2 6 2085.29 47.50 -3 -2 6 471.95 13.70 5 -3 6 438.56 17.60 -2 5 6 451.65 16.20 -4 3 -6 46.00 3.30 -3 -1 6 40.20 2.40 -1 4 6 39.60 4.00 4 -3 6 29.30 4.10 -3 3 -6 193.88 6.40 0 3 6 186.28 8.80 3 -3 6 181.28 9.10 1 2 6 418.26 14.50 2 -3 6 406.26 14.30 1 -3 6 67.99 4.70 2 1 6 72.19 5.40 -3 2 6 69.29 2.90 0 -3 6 406.86 13.20 -3 3 6 415.46 12.10 3 0 6 407.86 15.20 -1 -3 6 380.36 12.60 -3 4 6 376.86 12.70 4 -1 6 389.76 15.30 -2 -3 6 8.20 1.90 5 -2 6 9.80 3.20 -3 5 6 6.70 2.20 -5 4 -6 334.57 11.60 5 -4 6 317.77 14.30 -4 -1 6 326.07 9.90 -1 5 6 318.77 13.50 -4 4 -6 1593.94 37.50 4 -4 6 1497.65 41.60 0 4 6 1552.14 41.30 -3 4 -6 41.00 2.60 3 -4 6 42.30 4.40 1 3 6 46.30 4.70 2 2 6 2012.60 50.69 2 -4 6 1964.20 49.50 -4 3 6 374.76 10.70 1 -4 6 375.06 13.60 3 1 6 355.66 14.50 3 1 6 371.76 14.70 -4 4 6 1289.87 32.30 0 -4 6 1291.77 34.00 4 0 6 1281.97 36.50 -1 -4 6 183.18 8.60 -4 5 6 181.38 8.50 5 -1 6 182.98 10.60 -4 5 -6 332.97 11.00 1 4 6 321.47 14.10 4 -5 6 337.27 14.50 -5 1 6 336.97 10.80 2 3 6 472.25 17.80 3 -5 6 469.85 17.50 2 -5 6 11.20 2.90 3 2 6 3.40 2.00 3 2 6 6.30 2.40 -5 3 6 6.10 1.40 1 -5 6 181.78 9.40 -5 4 6 188.98 7.60 4 1 6 188.78 10.60 0 0 7 907.91 24.30 -1 0 7 88.19 4.40 0 1 7 90.99 5.40 1 -1 7 80.09 5.30 0 -1 7 105.29 5.50 -1 1 7 103.59 5.20 1 0 7 113.99 6.40 2 -1 7 10.30 2.40 -1 2 7 7.50 1.90 -1 -1 7 6.10 1.50 3 -2 7 102.29 7.00 -2 -1 7 101.99 4.40 -1 3 7 109.99 6.40 0 2 7 1158.58 31.50 -2 0 7 1206.28 27.70 2 -2 7 1187.88 32.30 1 1 7 10.20 2.40 -2 1 7 8.20 1.40 1 -2 7 5.50 1.80 0 -2 7 708.93 20.20 -2 2 7 742.33 19.30 2 0 7 707.03 22.20 3 -1 7 194.88 10.10 -1 -2 7 192.98 7.70 -2 3 7 196.28 8.20 3 -3 7 14.00 3.00 0 3 7 13.10 2.80 2 -3 7 98.39 6.50 1 2 7 101.49 6.70 2 1 7 207.08 10.10 2 1 7 184.48 9.70 1 -3 7 201.28 9.10 -3 2 7 204.18 6.70 0 -3 7 5.80 1.90 -3 3 7 6.20 1.60 3 0 7 4.20 2.10 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 61005 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Gd1 Gd 0.0000 0.0000 0.5000 0.00520(11) Uani 1 12 d S T P Cu1 Cu 0.5000 0.5000 0.5000 0.00491(12) Uani 1 4 d S T P Cl1 Cl 0.3333 0.6667 0.86398(16) 0.0116(2) Uani 1 6 d S T P Cl2 Cl 0.0000 0.0000 0.0000 0.0096(3) Uani 1 12 d S T P O1 O 0.19269(14) 0.3854(3) 0.3672(3) 0.0051(3) Uani 1 2 d DS T P H1 H 0.199(3) 0.398(6) 0.226(3) 0.021(9) Uiso 1 2 d DS . P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.00290(12) 0.00290(12) 0.00982(16) 0.000 0.000 0.00145(6) Cu1 0.00271(15) 0.00271(15) 0.0081(2) 0.00097(6) -0.00097(6) 0.00043(13) Cl1 0.0142(3) 0.0142(3) 0.0064(4) 0.000 0.000 0.00711(15) Cl2 0.0116(4) 0.0116(4) 0.0056(5) 0.000 0.000 0.00581(19) O1 0.0049(5) 0.0058(7) 0.0049(7) 0.0003(6) 0.0002(3) 0.0029(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Gd1 O1 180.0 8_556 2 O1 Gd1 O1 110.74(4) 8_556 7_556 O1 Gd1 O1 69.26(4) 2 7_556 O1 Gd1 O1 69.26(4) 8_556 . O1 Gd1 O1 110.74(4) 2 . O1 Gd1 O1 180.0 7_556 . O1 Gd1 O1 110.74(4) 8_556 9_556 O1 Gd1 O1 69.26(4) 2 9_556 O1 Gd1 O1 110.74(4) 7_556 9_556 O1 Gd1 O1 69.26(4) . 9_556 O1 Gd1 O1 69.26(4) 8_556 3 O1 Gd1 O1 110.74(4) 2 3 O1 Gd1 O1 69.26(4) 7_556 3 O1 Gd1 O1 110.74(4) . 3 O1 Gd1 O1 180.0 9_556 3 O1 Gd1 Cl2 108.17(4) 8_556 . O1 Gd1 Cl2 71.83(4) 2 . O1 Gd1 Cl2 108.17(4) 7_556 . O1 Gd1 Cl2 71.83(4) . . O1 Gd1 Cl2 108.17(4) 9_556 . O1 Gd1 Cl2 71.83(4) 3 . O1 Gd1 Cl2 71.83(4) 8_556 1_556 O1 Gd1 Cl2 108.17(4) 2 1_556 O1 Gd1 Cl2 71.83(4) 7_556 1_556 O1 Gd1 Cl2 108.17(4) . 1_556 O1 Gd1 Cl2 71.83(4) 9_556 1_556 O1 Gd1 Cl2 108.17(4) 3 1_556 Cl2 Gd1 Cl2 180.0 . 1_556 O1 Gd1 Cu1 34.629(18) 8_556 . O1 Gd1 Cu1 145.371(18) 2 . O1 Gd1 Cu1 145.371(18) 7_556 . O1 Gd1 Cu1 34.629(18) . . O1 Gd1 Cu1 90.0 9_556 . O1 Gd1 Cu1 90.0 3 . Cl2 Gd1 Cu1 90.0 . . Cl2 Gd1 Cu1 90.0 1_556 . O1 Gd1 Cu1 145.371(18) 8_556 1_445 O1 Gd1 Cu1 34.629(18) 2 1_445 O1 Gd1 Cu1 34.629(18) 7_556 1_445 O1 Gd1 Cu1 145.371(18) . 1_445 O1 Gd1 Cu1 90.0 9_556 1_445 O1 Gd1 Cu1 90.0 3 1_445 Cl2 Gd1 Cu1 90.0 . 1_445 Cl2 Gd1 Cu1 90.0 1_556 1_445 Cu1 Gd1 Cu1 180.0 . 1_445 O1 Gd1 Cu1 145.370(18) 8_556 2 O1 Gd1 Cu1 34.630(18) 2 2 O1 Gd1 Cu1 90.0 7_556 2 O1 Gd1 Cu1 90.0 . 2 O1 Gd1 Cu1 34.629(18) 9_556 2 O1 Gd1 Cu1 145.371(18) 3 2 Cl2 Gd1 Cu1 90.0 . 2 Cl2 Gd1 Cu1 90.0 1_556 2 Cu1 Gd1 Cu1 120.0 . 2 Cu1 Gd1 Cu1 60.0 1_445 2 O1 Gd1 Cu1 90.0 8_556 3 O1 Gd1 Cu1 90.0 2 3 O1 Gd1 Cu1 34.630(18) 7_556 3 O1 Gd1 Cu1 145.371(18) . 3 O1 Gd1 Cu1 145.371(18) 9_556 3 O1 Gd1 Cu1 34.629(18) 3 3 Cl2 Gd1 Cu1 90.0 . 3 Cl2 Gd1 Cu1 90.0 1_556 3 Cu1 Gd1 Cu1 120.0 . 3 Cu1 Gd1 Cu1 60.0 1_445 3 Cu1 Gd1 Cu1 120.0 2 3 O1 Cu1 O1 93.17(10) 7_666 8_556 O1 Cu1 O1 86.83(10) 7_666 2_665 O1 Cu1 O1 180.0 8_556 2_665 O1 Cu1 O1 180.0 7_666 . O1 Cu1 O1 86.83(10) 8_556 . O1 Cu1 O1 93.17(10) 2_665 . O1 Cu1 Gd1 136.59(5) 7_666 . O1 Cu1 Gd1 43.41(5) 8_556 . O1 Cu1 Gd1 136.59(5) 2_665 . O1 Cu1 Gd1 43.41(5) . . O1 Cu1 Gd1 43.41(5) 7_666 1_665 O1 Cu1 Gd1 136.59(5) 8_556 1_665 O1 Cu1 Gd1 43.41(5) 2_665 1_665 O1 Cu1 Gd1 136.59(5) . 1_665 Gd1 Cu1 Gd1 180.0 . 1_665 Gd1 Cl2 Gd1 180.0 1_554 . Cu1 O1 Cu1 118.81(8) . 3_565 Cu1 O1 Gd1 101.96(5) . . Cu1 O1 Gd1 101.96(5) 3_565 . Cu1 O1 H1 110.1(11) . . Cu1 O1 H1 110.1(11) 3_565 . Gd1 O1 H1 114(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Gd1 O1 2.3879(17) 8_556 Gd1 O1 2.3879(17) 2 Gd1 O1 2.3879(17) 7_556 Gd1 O1 2.3879(17) . Gd1 O1 2.3879(17) 9_556 Gd1 O1 2.3879(17) 3 Gd1 Cl2 2.80310(15) . Gd1 Cl2 2.80310(15) 1_556 Gd1 Cu1 3.3991(2) . Gd1 Cu1 3.3991(2) 1_445 Gd1 Cu1 3.3991(2) 2 Gd1 Cu1 3.39910(19) 3 Cu1 O1 1.9744(8) 7_666 Cu1 O1 1.9744(8) 8_556 Cu1 O1 1.9744(8) 2_665 Cu1 O1 1.9744(8) . Cu1 Gd1 3.3991(2) 1_665 Cl2 Gd1 2.80310(15) 1_554 O1 Cu1 1.9744(8) 3_565 O1 H1 0.796(18) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 Cl1 0.796(18) 2.57(3) 3.2712(18) 147(4) 1_554 O1 H1 Cl2 0.796(18) 2.66(4) 3.0635(16) 113(3) .