#------------------------------------------------------------------------------ #$Date: 2013-12-29 11:49:26 +0000 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000746.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_4000746 loop_ _publ_author_name 'Jin, Geng Bang' 'Choi, Eun Sang' 'Guertin, Robert P.' 'Booth, Corwin H.' 'Albrecht-Schmitt, Thomas E.' _publ_section_title ; Syntheses, Structure, Magnetism, and Optical Properties of the Ordered Interlanthanide Copper Chalcogenides Ln2YbCuQ5(Ln = La, Ce, Pr, Nd, Sm; Q = S, Se): Evidence for Unusual Magnetic Ordering in Sm2YbCuS5 ; _journal_issue 5 _journal_name_full 'Chemistry of Materials' _journal_page_first 1306 _journal_volume 23 _journal_year 2011 _chemical_formula_moiety 'Sm2 Yb Cu S5' _chemical_formula_sum 'Cu S5 Sm2 Yb' _chemical_formula_weight 697.58 _chemical_name_common 'samarium ytterbium copper sulfide' _chemical_name_systematic ; ? ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.5323(8) _cell_length_b 3.8531(3) _cell_length_c 16.6470(12) _cell_measurement_reflns_used 7571 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 28.33 _cell_measurement_theta_min 2.15 _cell_volume 739.71(9) _computing_cell_refinement 'SMART SAINT' _computing_data_collection SMART _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXP-97 (Sheldrick, 1997)' _computing_publication_material 'SHELCIF-97 (Sheldrick, 2000)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 193(2) _diffrn_detector_area_resol_mean 0 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method '0.3 wide w/ exposures' _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 0.0456 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 7229 _diffrn_reflns_theta_full 28.33 _diffrn_reflns_theta_max 28.33 _diffrn_reflns_theta_min 2.15 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count na _diffrn_standards_interval_time na _diffrn_standards_number na _exptl_absorpt_coefficient_mu 32.304 _exptl_absorpt_correction_T_max 0.65572 _exptl_absorpt_correction_T_min 0.16893 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details SADABS _exptl_crystal_colour black _exptl_crystal_density_diffrn 6.264 _exptl_crystal_density_meas nm _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1212 _exptl_crystal_size_max 0.288 _exptl_crystal_size_mid 0.026 _exptl_crystal_size_min 0.012 _refine_diff_density_max 2.133 _refine_diff_density_min -2.785 _refine_diff_density_rms 0.854 _refine_ls_extinction_coef 0.0028(2) _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 1.133 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 1051 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.133 _refine_ls_R_factor_all 0.0286 _refine_ls_R_factor_gt 0.0263 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+8.1454P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.0665 _reflns_number_gt 985 _reflns_number_total 1051 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm103347u_si_001.cif _[local]_cod_data_source_block face _[local]_cod_cif_authors_sg_H-M Pnma _cod_database_code 4000746 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Sm1 Sm 0.96793(4) -0.2500 0.82145(3) 0.00782(15) Uani 1 2 d S Sm2 Sm 0.86996(4) 0.2500 0.39911(3) 0.00689(15) Uani 1 2 d S Yb1 Yb 0.80277(4) 0.2500 0.63403(3) 0.01040(15) Uani 1 2 d S Cu1 Cu 0.6583(9) -0.2500 0.5178(4) 0.0193(16) Uani 0.19 2 d SP Cu2 Cu 0.58934(19) -0.2500 0.50504(10) 0.0151(4) Uani 0.81 2 d SP S1 S 1.01244(19) 0.2500 0.69849(14) 0.0063(4) Uani 1 2 d S S2 S 0.8098(2) -0.7500 0.88716(14) 0.0077(4) Uani 1 2 d S S3 S 0.8878(2) -0.2500 0.53150(15) 0.0104(5) Uani 1 2 d S S4 S 0.5876(2) 0.2500 0.58140(14) 0.0082(4) Uani 1 2 d S S5 S 0.7408(2) -0.2500 0.73160(14) 0.0081(4) Uani 1 2 d S 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 Sm1 0.0114(3) 0.0057(3) 0.0064(2) 0.000 0.00002(17) 0.000 Sm2 0.0070(2) 0.0057(2) 0.0080(3) 0.000 0.00093(17) 0.000 Yb1 0.0101(2) 0.0094(2) 0.0117(2) 0.000 -0.00197(16) 0.000 Cu1 0.037(5) 0.014(4) 0.007(3) 0.000 0.007(4) 0.000 Cu2 0.0221(10) 0.0137(9) 0.0096(8) 0.000 0.0038(7) 0.000 S1 0.0053(10) 0.0077(11) 0.0057(10) 0.000 0.0000(8) 0.000 S2 0.0069(10) 0.0081(11) 0.0082(10) 0.000 -0.0006(8) 0.000 S3 0.0117(11) 0.0105(11) 0.0092(11) 0.000 -0.0023(9) 0.000 S4 0.0077(10) 0.0086(11) 0.0084(10) 0.000 -0.0019(8) 0.000 S5 0.0100(11) 0.0080(11) 0.0063(10) 0.000 0.0017(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 '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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 '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 S1 Sm1 S1 84.79(6) . 1_545 S1 Sm1 S4 82.22(5) . 6_657 S1 Sm1 S4 140.37(7) 1_545 6_657 S1 Sm1 S4 140.37(7) . 6_647 S1 Sm1 S4 82.22(5) 1_545 6_647 S4 Sm1 S4 84.37(7) 6_657 6_647 S1 Sm1 S2 86.24(5) . 1_565 S1 Sm1 S2 147.13(7) 1_545 1_565 S4 Sm1 S2 68.89(6) 6_657 1_565 S4 Sm1 S2 122.80(6) 6_647 1_565 S1 Sm1 S2 147.13(7) . . S1 Sm1 S2 86.24(5) 1_545 . S4 Sm1 S2 122.79(6) 6_657 . S4 Sm1 S2 68.89(6) 6_647 . S2 Sm1 S2 84.36(6) 1_565 . S1 Sm1 S5 78.51(6) . . S1 Sm1 S5 78.51(6) 1_545 . S4 Sm1 S5 134.20(4) 6_657 . S4 Sm1 S5 134.20(4) 6_647 . S2 Sm1 S5 68.73(6) 1_565 . S2 Sm1 S5 68.73(6) . . S1 Sm1 Cu2 124.49(5) . 6_657 S1 Sm1 Cu2 124.49(5) 1_545 6_657 S4 Sm1 Cu2 44.19(4) 6_657 6_657 S4 Sm1 Cu2 44.19(4) 6_647 6_657 S2 Sm1 Cu2 86.23(6) 1_565 6_657 S2 Sm1 Cu2 86.22(6) . 6_657 S5 Sm1 Cu2 145.59(6) . 6_657 S1 Sm1 S5 68.50(5) . 6_657 S1 Sm1 S5 68.50(5) 1_545 6_657 S4 Sm1 S5 71.90(5) 6_657 6_657 S4 Sm1 S5 71.90(5) 6_647 6_657 S2 Sm1 S5 135.63(4) 1_565 6_657 S2 Sm1 S5 135.63(4) . 6_657 S5 Sm1 S5 134.60(2) . 6_657 Cu2 Sm1 S5 79.82(6) 6_657 6_657 S1 Sm1 Cu1 116.10(13) . 6_657 S1 Sm1 Cu1 116.10(12) 1_545 6_657 S4 Sm1 Cu1 42.20(3) 6_657 6_657 S4 Sm1 Cu1 42.20(3) 6_647 6_657 S2 Sm1 Cu1 96.22(13) 1_565 6_657 S2 Sm1 Cu1 96.22(13) . 6_657 S5 Sm1 Cu1 159.09(18) . 6_657 Cu2 Sm1 Cu1 13.50(15) 6_657 6_657 S5 Sm1 Cu1 66.32(18) 6_657 6_657 S1 Sm1 Cu2 105.95(4) . 2_655 S1 Sm1 Cu2 169.14(4) 1_545 2_655 S4 Sm1 Cu2 42.70(6) 6_657 2_655 S4 Sm1 Cu2 88.26(5) 6_647 2_655 S2 Sm1 Cu2 38.40(5) 1_565 2_655 S2 Sm1 Cu2 85.45(5) . 2_655 S5 Sm1 Cu2 104.86(5) . 2_655 Cu2 Sm1 Cu2 47.90(5) 6_657 2_655 S5 Sm1 Cu2 113.46(5) 6_657 2_655 Cu1 Sm1 Cu2 58.04(15) 6_657 2_655 S1 Sm1 Cu2 169.14(4) . 2_645 S1 Sm1 Cu2 105.95(4) 1_545 2_645 S4 Sm1 Cu2 88.26(5) 6_657 2_645 S4 Sm1 Cu2 42.70(6) 6_647 2_645 S2 Sm1 Cu2 85.45(5) 1_565 2_645 S2 Sm1 Cu2 38.39(5) . 2_645 S5 Sm1 Cu2 104.86(5) . 2_645 Cu2 Sm1 Cu2 47.90(5) 6_657 2_645 S5 Sm1 Cu2 113.46(5) 6_657 2_645 Cu1 Sm1 Cu2 58.04(15) 6_657 2_645 Cu2 Sm1 Cu2 63.28(3) 2_655 2_645 S2 Sm2 S2 85.53(6) 2_644 2_654 S2 Sm2 S1 139.78(6) 2_644 5_766 S2 Sm2 S1 81.34(5) 2_654 5_766 S2 Sm2 S1 81.34(5) 2_644 5_756 S2 Sm2 S1 139.78(6) 2_654 5_756 S1 Sm2 S1 84.62(6) 5_766 5_756 S2 Sm2 S3 70.01(6) 2_644 . S2 Sm2 S3 123.35(6) 2_654 . S1 Sm2 S3 146.62(7) 5_766 . S1 Sm2 S3 87.20(5) 5_756 . S2 Sm2 S3 123.35(6) 2_644 1_565 S2 Sm2 S3 70.01(6) 2_654 1_565 S1 Sm2 S3 87.20(5) 5_766 1_565 S1 Sm2 S3 146.62(7) 5_756 1_565 S3 Sm2 S3 82.07(6) . 1_565 S2 Sm2 S3 134.60(4) 2_644 5_756 S2 Sm2 S3 134.60(4) 2_654 5_756 S1 Sm2 S3 77.23(6) 5_766 5_756 S1 Sm2 S3 77.23(6) 5_756 5_756 S3 Sm2 S3 69.40(7) . 5_756 S3 Sm2 S3 69.40(7) 1_565 5_756 S2 Sm2 S5 68.41(6) 2_644 2_654 S2 Sm2 S5 68.41(6) 2_654 2_654 S1 Sm2 S5 71.41(6) 5_766 2_654 S1 Sm2 S5 71.41(6) 5_756 2_654 S3 Sm2 S5 135.40(4) . 2_654 S3 Sm2 S5 135.40(4) 1_565 2_654 S3 Sm2 S5 137.07(7) 5_756 2_654 S2 Sm2 Cu1 36.71(13) 2_644 . S2 Sm2 Cu1 84.75(12) 2_654 . S1 Sm2 Cu1 166.04(13) 5_766 . S1 Sm2 Cu1 105.45(7) 5_756 . S3 Sm2 Cu1 45.60(16) . . S3 Sm2 Cu1 89.26(9) 1_565 . S3 Sm2 Cu1 114.04(16) 5_756 . S5 Sm2 Cu1 102.22(15) 2_654 . S2 Sm2 Cu1 84.75(12) 2_644 1_565 S2 Sm2 Cu1 36.71(13) 2_654 1_565 S1 Sm2 Cu1 105.45(7) 5_766 1_565 S1 Sm2 Cu1 166.04(13) 5_756 1_565 S3 Sm2 Cu1 89.26(9) . 1_565 S3 Sm2 Cu1 45.60(15) 1_565 1_565 S3 Sm2 Cu1 114.04(16) 5_756 1_565 S5 Sm2 Cu1 102.22(15) 2_654 1_565 Cu1 Sm2 Cu1 63.07(14) . 1_565 S2 Sm2 Sm2 132.77(3) 2_644 1_565 S2 Sm2 Sm2 47.24(3) 2_654 1_565 S1 Sm2 Sm2 47.69(3) 5_766 1_565 S1 Sm2 Sm2 132.31(3) 5_756 1_565 S3 Sm2 Sm2 131.03(3) . 1_565 S3 Sm2 Sm2 48.97(3) 1_565 1_565 S3 Sm2 Sm2 90.0 5_756 1_565 S5 Sm2 Sm2 90.0 2_654 1_565 Cu1 Sm2 Sm2 121.53(7) . 1_565 Cu1 Sm2 Sm2 58.47(7) 1_565 1_565 S2 Sm2 Sm2 47.24(3) 2_644 1_545 S2 Sm2 Sm2 132.77(3) 2_654 1_545 S1 Sm2 Sm2 132.31(3) 5_766 1_545 S1 Sm2 Sm2 47.69(3) 5_756 1_545 S3 Sm2 Sm2 48.97(3) . 1_545 S3 Sm2 Sm2 131.03(3) 1_565 1_545 S3 Sm2 Sm2 90.0 5_756 1_545 S5 Sm2 Sm2 90.0 2_654 1_545 Cu1 Sm2 Sm2 58.47(7) . 1_545 Cu1 Sm2 Sm2 121.53(7) 1_565 1_545 Sm2 Sm2 Sm2 180.00(3) 1_565 1_545 S5 Yb1 S5 94.70(8) 1_565 . S5 Yb1 S4 87.08(7) 1_565 . S5 Yb1 S4 87.08(7) . . S5 Yb1 S1 89.88(6) 1_565 . S5 Yb1 S1 89.88(6) . . S4 Yb1 S1 175.51(7) . . S5 Yb1 S3 174.81(7) 1_565 . S5 Yb1 S3 88.11(5) . . S4 Yb1 S3 97.43(6) . . S1 Yb1 S3 85.76(6) . . S5 Yb1 S3 88.11(5) 1_565 1_565 S5 Yb1 S3 174.81(7) . 1_565 S4 Yb1 S3 97.43(6) . 1_565 S1 Yb1 S3 85.75(6) . 1_565 S3 Yb1 S3 88.77(7) . 1_565 S5 Yb1 Cu1 132.54(17) 1_565 . S5 Yb1 Cu1 77.88(11) . . S4 Yb1 Cu1 46.17(16) . . S1 Yb1 Cu1 136.17(15) . . S3 Yb1 Cu1 52.35(17) . . S3 Yb1 Cu1 103.39(11) 1_565 . S5 Yb1 Cu1 77.88(11) 1_565 1_565 S5 Yb1 Cu1 132.53(17) . 1_565 S4 Yb1 Cu1 46.17(16) . 1_565 S1 Yb1 Cu1 136.17(15) . 1_565 S3 Yb1 Cu1 103.39(11) . 1_565 S3 Yb1 Cu1 52.35(17) 1_565 1_565 Cu1 Yb1 Cu1 74.1(2) . 1_565 S5 Yb1 Cu2 78.48(5) 1_565 1_565 S5 Yb1 Cu2 123.20(6) . 1_565 S4 Yb1 Cu2 36.82(4) . 1_565 S1 Yb1 Cu2 145.38(3) . 1_565 S3 Yb1 Cu2 103.62(5) . 1_565 S3 Yb1 Cu2 61.63(6) 1_565 1_565 Cu1 Yb1 Cu2 68.00(12) . 1_565 Cu1 Yb1 Cu2 9.40(15) 1_565 1_565 S5 Yb1 Cu2 123.20(6) 1_565 . S5 Yb1 Cu2 78.48(5) . . S4 Yb1 Cu2 36.82(4) . . S1 Yb1 Cu2 145.38(3) . . S3 Yb1 Cu2 61.63(6) . . S3 Yb1 Cu2 103.62(5) 1_565 . Cu1 Yb1 Cu2 9.40(15) . . Cu1 Yb1 Cu2 68.00(12) 1_565 . Cu2 Yb1 Cu2 61.06(3) 1_565 . S5 Yb1 Yb1 137.35(4) 1_565 1_545 S5 Yb1 Yb1 42.65(4) . 1_545 S4 Yb1 Yb1 90.0 . 1_545 S1 Yb1 Yb1 90.000(1) . 1_545 S3 Yb1 Yb1 45.62(4) . 1_545 S3 Yb1 Yb1 134.38(4) 1_565 1_545 Cu1 Yb1 Yb1 52.97(11) . 1_545 Cu1 Yb1 Yb1 127.03(11) 1_565 1_545 Cu2 Yb1 Yb1 120.532(17) 1_565 1_545 Cu2 Yb1 Yb1 59.467(17) . 1_545 S5 Yb1 Yb1 42.65(4) 1_565 1_565 S5 Yb1 Yb1 137.35(4) . 1_565 S4 Yb1 Yb1 90.0 . 1_565 S1 Yb1 Yb1 90.0 . 1_565 S3 Yb1 Yb1 134.38(4) . 1_565 S3 Yb1 Yb1 45.62(4) 1_565 1_565 Cu1 Yb1 Yb1 127.03(11) . 1_565 Cu1 Yb1 Yb1 52.97(11) 1_565 1_565 Cu2 Yb1 Yb1 59.467(17) 1_565 1_565 Cu2 Yb1 Yb1 120.532(17) . 1_565 Yb1 Yb1 Yb1 179.999(13) 1_545 1_565 Cu2 Cu1 S2 84.7(6) . 2_644 Cu2 Cu1 S4 77.3(4) . 1_545 S2 Cu1 S4 120.2(2) 2_644 1_545 Cu2 Cu1 S4 77.3(4) . . S2 Cu1 S4 120.2(2) 2_644 . S4 Cu1 S4 110.5(3) 1_545 . Cu2 Cu1 S3 170.0(7) . . S2 Cu1 S3 85.4(3) 2_644 . S4 Cu1 S3 107.9(3) 1_545 . S4 Cu1 S3 107.9(3) . . Cu2 Cu1 Yb1 131.2(4) . 1_545 S2 Cu1 Yb1 120.7(3) 2_644 1_545 S4 Cu1 Yb1 54.06(14) 1_545 1_545 S4 Cu1 Yb1 113.7(3) . 1_545 S3 Cu1 Yb1 55.19(18) . 1_545 Cu2 Cu1 Yb1 131.2(4) . . S2 Cu1 Yb1 120.7(3) 2_644 . S4 Cu1 Yb1 113.7(3) 1_545 . S4 Cu1 Yb1 54.06(14) . . S3 Cu1 Yb1 55.19(18) . . Yb1 Cu1 Yb1 74.1(2) 1_545 . Cu2 Cu1 S4 15.3(4) . 5_656 S2 Cu1 S4 69.4(3) 2_644 5_656 S4 Cu1 S4 85.8(3) 1_545 5_656 S4 Cu1 S4 85.8(3) . 5_656 S3 Cu1 S4 154.7(3) . 5_656 Yb1 Cu1 S4 138.98(17) 1_545 5_656 Yb1 Cu1 S4 138.98(17) . 5_656 Cu2 Cu1 Sm1 65.5(5) . 6_557 S2 Cu1 Sm1 150.2(5) 2_644 6_557 S4 Cu1 Sm1 55.25(16) 1_545 6_557 S4 Cu1 Sm1 55.25(16) . 6_557 S3 Cu1 Sm1 124.4(3) . 6_557 Yb1 Cu1 Sm1 82.09(15) 1_545 6_557 Yb1 Cu1 Sm1 82.09(15) . 6_557 S4 Cu1 Sm1 80.8(2) 5_656 6_557 Cu2 Cu1 Cu2 34.46(14) . 5_646 S2 Cu1 Cu2 91.7(3) 2_644 5_646 S4 Cu1 Cu2 46.06(16) 1_545 5_646 S4 Cu1 Cu2 102.7(3) . 5_646 S3 Cu1 Cu2 146.14(11) . 5_646 Yb1 Cu1 Cu2 99.24(9) 1_545 5_646 Yb1 Cu1 Cu2 146.1(2) . 5_646 S4 Cu1 Cu2 39.89(13) 5_656 5_646 Sm1 Cu1 Cu2 64.02(16) 6_557 5_646 Cu2 Cu1 Cu2 34.46(14) . 5_656 S2 Cu1 Cu2 91.7(3) 2_644 5_656 S4 Cu1 Cu2 102.7(3) 1_545 5_656 S4 Cu1 Cu2 46.06(16) . 5_656 S3 Cu1 Cu2 146.14(11) . 5_656 Yb1 Cu1 Cu2 146.1(2) 1_545 5_656 Yb1 Cu1 Cu2 99.24(9) . 5_656 S4 Cu1 Cu2 39.89(13) 5_656 5_656 Sm1 Cu1 Cu2 64.02(16) 6_557 5_656 Cu2 Cu1 Cu2 67.5(2) 5_646 5_656 Cu2 Cu1 Sm2 120.2(5) . . S2 Cu1 Sm2 50.28(15) 2_644 . S4 Cu1 Sm2 154.5(3) 1_545 . S4 Cu1 Sm2 92.47(12) . . S3 Cu1 Sm2 52.13(14) . . Yb1 Cu1 Sm2 107.1(3) 1_545 . Yb1 Cu1 Sm2 70.40(15) . . S4 Cu1 Sm2 107.63(18) 5_656 . Sm1 Cu1 Sm2 146.59(10) 6_557 . Cu2 Cu1 Sm2 141.1(2) 5_646 . Cu2 Cu1 Sm2 101.33(10) 5_656 . Cu2 Cu1 Sm2 120.2(5) . 1_545 S2 Cu1 Sm2 50.28(15) 2_644 1_545 S4 Cu1 Sm2 92.47(12) 1_545 1_545 S4 Cu1 Sm2 154.5(3) . 1_545 S3 Cu1 Sm2 52.13(14) . 1_545 Yb1 Cu1 Sm2 70.40(15) 1_545 1_545 Yb1 Cu1 Sm2 107.1(3) . 1_545 S4 Cu1 Sm2 107.63(18) 5_656 1_545 Sm1 Cu1 Sm2 146.59(10) 6_557 1_545 Cu2 Cu1 Sm2 101.33(10) 5_646 1_545 Cu2 Cu1 Sm2 141.1(2) 5_656 1_545 Sm2 Cu1 Sm2 63.07(14) . 1_545 Cu2 Cu1 S5 119.8(6) . . S2 Cu1 S5 155.5(4) 2_644 . S4 Cu1 S5 69.72(18) 1_545 . S4 Cu1 S5 69.72(18) . . S3 Cu1 S5 70.1(2) . . Yb1 Cu1 S5 44.03(11) 1_545 . Yb1 Cu1 S5 44.03(11) . . S4 Cu1 S5 135.2(3) 5_656 . Sm1 Cu1 S5 54.32(11) 6_557 . Cu2 Cu1 S5 108.57(17) 5_646 . Cu2 Cu1 S5 108.57(17) 5_656 . Sm2 Cu1 S5 110.3(2) . . Sm2 Cu1 S5 110.3(2) 1_545 . Cu2 Cu1 Cu1 90.000(1) . 1_565 S2 Cu1 Cu1 90.000(1) 2_644 1_565 S4 Cu1 Cu1 145.23(16) 1_545 1_565 S4 Cu1 Cu1 34.77(16) . 1_565 S3 Cu1 Cu1 90.000(1) . 1_565 Yb1 Cu1 Cu1 127.03(10) 1_545 1_565 Yb1 Cu1 Cu1 52.97(11) . 1_565 S4 Cu1 Cu1 90.0 5_656 1_565 Sm1 Cu1 Cu1 90.0 6_557 1_565 Cu2 Cu1 Cu1 123.77(11) 5_646 1_565 Cu2 Cu1 Cu1 56.23(11) 5_656 1_565 Sm2 Cu1 Cu1 58.47(7) . 1_565 Sm2 Cu1 Cu1 121.53(7) 1_545 1_565 S5 Cu1 Cu1 90.000(1) . 1_565 Cu2 Cu1 Cu1 90.000(3) . 1_545 S2 Cu1 Cu1 90.000(1) 2_644 1_545 S4 Cu1 Cu1 34.76(16) 1_545 1_545 S4 Cu1 Cu1 145.23(16) . 1_545 S3 Cu1 Cu1 90.0 . 1_545 Yb1 Cu1 Cu1 52.97(11) 1_545 1_545 Yb1 Cu1 Cu1 127.03(11) . 1_545 S4 Cu1 Cu1 90.000(1) 5_656 1_545 Sm1 Cu1 Cu1 90.000(1) 6_557 1_545 Cu2 Cu1 Cu1 56.23(11) 5_646 1_545 Cu2 Cu1 Cu1 123.77(11) 5_656 1_545 Sm2 Cu1 Cu1 121.53(7) . 1_545 Sm2 Cu1 Cu1 58.47(7) 1_545 1_545 S5 Cu1 Cu1 90.000(1) . 1_545 Cu1 Cu1 Cu1 179.999(1) 1_565 1_545 Cu1 Cu2 S2 74.3(5) . 2_644 Cu1 Cu2 S4 82.4(3) . 1_545 S2 Cu2 S4 118.57(7) 2_644 1_545 Cu1 Cu2 S4 82.4(3) . . S2 Cu2 S4 118.57(7) 2_644 . S4 Cu2 S4 113.16(12) 1_545 . Cu1 Cu2 S4 159.7(5) . 5_656 S2 Cu2 S4 85.45(10) 2_644 5_656 S4 Cu2 S4 108.07(8) 1_545 5_656 S4 Cu2 S4 108.07(8) . 5_656 Cu1 Cu2 Cu2 136.05(12) . 5_646 S2 Cu2 Cu2 108.70(9) 2_644 5_646 S4 Cu2 Cu2 57.13(6) 1_545 5_646 S4 Cu2 Cu2 126.54(12) . 5_646 S4 Cu2 Cu2 50.94(7) 5_656 5_646 Cu1 Cu2 Cu2 136.05(12) . 5_656 S2 Cu2 Cu2 108.70(9) 2_644 5_656 S4 Cu2 Cu2 126.54(12) 1_545 5_656 S4 Cu2 Cu2 57.13(6) . 5_656 S4 Cu2 Cu2 50.94(7) 5_656 5_656 Cu2 Cu2 Cu2 85.96(12) 5_646 5_656 Cu1 Cu2 Sm1 101.0(5) . 6_557 S2 Cu2 Sm1 175.22(11) 2_644 6_557 S4 Cu2 Sm1 60.04(6) 1_545 6_557 S4 Cu2 Sm1 60.04(6) . 6_557 S4 Cu2 Sm1 99.34(9) 5_656 6_557 Cu2 Cu2 Sm1 74.66(7) 5_646 6_557 Cu2 Cu2 Sm1 74.66(7) 5_656 6_557 Cu1 Cu2 Cu1 145.54(14) . 5_646 S2 Cu2 Cu1 109.01(13) 2_644 5_646 S4 Cu2 Cu1 65.74(11) 1_545 5_646 S4 Cu2 Cu1 121.13(15) . 5_646 S4 Cu2 Cu1 42.56(13) 5_656 5_646 Cu2 Cu2 Cu1 9.49(9) 5_646 5_646 Cu2 Cu2 Cu1 76.80(16) 5_656 5_646 Sm1 Cu2 Cu1 74.88(11) 6_557 5_646 Cu1 Cu2 Cu1 145.54(15) . 5_656 S2 Cu2 Cu1 109.01(13) 2_644 5_656 S4 Cu2 Cu1 121.13(15) 1_545 5_656 S4 Cu2 Cu1 65.74(11) . 5_656 S4 Cu2 Cu1 42.56(13) 5_656 5_656 Cu2 Cu2 Cu1 76.80(16) 5_646 5_656 Cu2 Cu2 Cu1 9.49(9) 5_656 5_656 Sm1 Cu2 Cu1 74.88(11) 6_557 5_656 Cu1 Cu2 Cu1 67.5(2) 5_646 5_656 Cu1 Cu2 S3 7.6(5) . . S2 Cu2 S3 66.65(9) 2_644 . S4 Cu2 S3 86.49(8) 1_545 . S4 Cu2 S3 86.49(8) . . S4 Cu2 S3 152.09(9) 5_656 . Cu2 Cu2 S3 136.95(6) 5_646 . Cu2 Cu2 S3 136.95(6) 5_656 . Sm1 Cu2 S3 108.57(7) 6_557 . Cu1 Cu2 S3 146.23(11) 5_646 . Cu1 Cu2 S3 146.23(11) 5_656 . Cu1 Cu2 Sm1 112.8(4) . 2_644 S2 Cu2 Sm1 51.37(5) 2_644 2_644 S4 Cu2 Sm1 91.08(6) 1_545 2_644 S4 Cu2 Sm1 153.45(8) . 2_644 S4 Cu2 Sm1 51.20(5) 5_656 2_644 Cu2 Cu2 Sm1 57.44(5) 5_646 2_644 Cu2 Cu2 Sm1 100.20(9) 5_656 2_644 Sm1 Cu2 Sm1 132.10(5) 6_557 2_644 Cu1 Cu2 Sm1 57.93(11) 5_646 2_644 Cu1 Cu2 Sm1 92.99(14) 5_656 2_644 S3 Cu2 Sm1 106.50(5) . 2_644 Cu1 Cu2 Sm1 112.8(4) . 2_654 S2 Cu2 Sm1 51.37(5) 2_644 2_654 S4 Cu2 Sm1 153.45(8) 1_545 2_654 S4 Cu2 Sm1 91.08(6) . 2_654 S4 Cu2 Sm1 51.20(5) 5_656 2_654 Cu2 Cu2 Sm1 100.20(9) 5_646 2_654 Cu2 Cu2 Sm1 57.44(5) 5_656 2_654 Sm1 Cu2 Sm1 132.10(5) 6_557 2_654 Cu1 Cu2 Sm1 92.99(14) 5_646 2_654 Cu1 Cu2 Sm1 57.93(11) 5_656 2_654 S3 Cu2 Sm1 106.50(5) . 2_654 Sm1 Cu2 Sm1 63.28(3) 2_644 2_654 Cu1 Cu2 Yb1 39.4(3) . 1_545 S2 Cu2 Yb1 98.99(8) 2_644 1_545 S4 Cu2 Yb1 43.10(7) 1_545 1_545 S4 Cu2 Yb1 96.77(8) . 1_545 S4 Cu2 Yb1 148.96(2) 5_656 1_545 Cu2 Cu2 Yb1 99.24(5) 5_646 1_545 Cu2 Cu2 Yb1 148.57(9) 5_656 1_545 Sm1 Cu2 Yb1 76.91(4) 6_557 1_545 Cu1 Cu2 Yb1 108.33(11) 5_646 1_545 Cu1 Cu2 Yb1 151.55(12) 5_656 1_545 S3 Cu2 Yb1 44.30(4) . 1_545 Sm1 Cu2 Yb1 108.75(2) 2_644 1_545 Sm1 Cu2 Yb1 148.69(6) 2_654 1_545 Cu1 Cu2 Yb1 39.4(3) . . S2 Cu2 Yb1 98.99(8) 2_644 . S4 Cu2 Yb1 96.77(8) 1_545 . S4 Cu2 Yb1 43.10(7) . . S4 Cu2 Yb1 148.96(2) 5_656 . Cu2 Cu2 Yb1 148.57(9) 5_646 . Cu2 Cu2 Yb1 99.24(5) 5_656 . Sm1 Cu2 Yb1 76.91(4) 6_557 . Cu1 Cu2 Yb1 151.55(12) 5_646 . Cu1 Cu2 Yb1 108.33(11) 5_656 . S3 Cu2 Yb1 44.30(4) . . Sm1 Cu2 Yb1 148.69(6) 2_644 . Sm1 Cu2 Yb1 108.75(2) 2_654 . Yb1 Cu2 Yb1 61.06(3) 1_545 . Cu1 Cu2 Cu2 89.999(3) . 1_565 S2 Cu2 Cu2 90.0 2_644 1_565 S4 Cu2 Cu2 146.58(6) 1_545 1_565 S4 Cu2 Cu2 33.42(6) . 1_565 S4 Cu2 Cu2 90.0 5_656 1_565 Cu2 Cu2 Cu2 132.98(6) 5_646 1_565 Cu2 Cu2 Cu2 47.02(6) 5_656 1_565 Sm1 Cu2 Cu2 90.0 6_557 1_565 Cu1 Cu2 Cu2 123.77(11) 5_646 1_565 Cu1 Cu2 Cu2 56.23(11) 5_656 1_565 S3 Cu2 Cu2 90.0 . 1_565 Sm1 Cu2 Cu2 121.639(15) 2_644 1_565 Sm1 Cu2 Cu2 58.360(16) 2_654 1_565 Yb1 Cu2 Cu2 120.532(17) 1_545 1_565 Yb1 Cu2 Cu2 59.467(17) . 1_565 Yb1 S1 Sm1 97.26(6) . . Yb1 S1 Sm1 97.26(6) . 1_565 Sm1 S1 Sm1 84.79(6) . 1_565 Yb1 S1 Sm2 101.70(6) . 5_766 Sm1 S1 Sm2 161.02(9) . 5_766 Sm1 S1 Sm2 92.175(19) 1_565 5_766 Yb1 S1 Sm2 101.70(6) . 5_756 Sm1 S1 Sm2 92.175(19) . 5_756 Sm1 S1 Sm2 161.02(9) 1_565 5_756 Sm2 S1 Sm2 84.62(6) 5_766 5_756 Yb1 S1 Cu1 112.59(13) . 5_756 Sm1 S1 Cu1 128.55(7) . 5_756 Sm1 S1 Cu1 128.55(7) 1_565 5_756 Sm2 S1 Cu1 42.73(3) 5_766 5_756 Sm2 S1 Cu1 42.73(3) 5_756 5_756 Yb1 S1 Cu2 100.98(6) . 2_655 Sm1 S1 Cu2 42.41(3) . 2_655 Sm1 S1 Cu2 42.41(3) 1_565 2_655 Sm2 S1 Cu2 131.26(4) 5_766 2_655 Sm2 S1 Cu2 131.26(4) 5_756 2_655 Cu1 S1 Cu2 146.43(13) 5_756 2_655 Yb1 S1 Cu1 130.02(13) . 6_667 Sm1 S1 Cu1 70.62(7) . 6_667 Sm1 S1 Cu1 35.36(9) 1_565 6_667 Sm2 S1 Cu1 96.28(8) 5_766 6_667 Sm2 S1 Cu1 126.31(11) 5_756 6_667 Cu1 S1 Cu1 112.19(5) 5_756 6_667 Cu2 S1 Cu1 38.12(11) 2_655 6_667 Yb1 S1 Cu1 130.02(13) . 6_657 Sm1 S1 Cu1 35.36(9) . 6_657 Sm1 S1 Cu1 70.62(7) 1_565 6_657 Sm2 S1 Cu1 126.31(11) 5_766 6_657 Sm2 S1 Cu1 96.28(8) 5_756 6_657 Cu1 S1 Cu1 112.19(5) 5_756 6_657 Cu2 S1 Cu1 38.12(11) 2_655 6_657 Cu1 S1 Cu1 42.04(6) 6_667 6_657 Yb1 S1 Cu2 121.57(7) . 6_667 Sm1 S1 Cu2 67.25(4) . 6_667 Sm1 S1 Cu2 29.51(3) 1_565 6_667 Sm2 S1 Cu2 101.65(4) 5_766 6_667 Sm2 S1 Cu2 133.22(6) 5_756 6_667 Cu1 S1 Cu2 120.82(10) 5_756 6_667 Cu2 S1 Cu2 30.87(4) 2_655 6_667 Cu1 S1 Cu2 8.79(11) 6_667 6_667 Cu1 S1 Cu2 43.03(4) 6_657 6_667 Yb1 S1 Cu2 121.57(7) . 6_657 Sm1 S1 Cu2 29.51(3) . 6_657 Sm1 S1 Cu2 67.25(4) 1_565 6_657 Sm2 S1 Cu2 133.22(6) 5_766 6_657 Sm2 S1 Cu2 101.65(4) 5_756 6_657 Cu1 S1 Cu2 120.82(10) 5_756 6_657 Cu2 S1 Cu2 30.87(4) 2_655 6_657 Cu1 S1 Cu2 43.03(4) 6_667 6_657 Cu1 S1 Cu2 8.79(11) 6_657 6_657 Cu2 S1 Cu2 42.03(2) 6_667 6_657 Yb1 S1 Cu1 24.10(6) . . Sm1 S1 Cu1 91.30(7) . . Sm1 S1 Cu1 120.10(9) 1_565 . Sm2 S1 Cu1 106.31(8) 5_766 . Sm2 S1 Cu1 78.63(9) 5_756 . Cu1 S1 Cu1 99.48(15) 5_756 . Cu2 S1 Cu1 111.82(9) 2_655 . Cu1 S1 Cu1 148.29(18) 6_667 . Cu1 S1 Cu1 126.58(11) 6_657 . Cu2 S1 Cu1 139.56(10) 6_667 . Cu2 S1 Cu1 120.42(7) 6_657 . Cu1 S2 Cu2 21.1(3) 2_645 2_645 Cu1 S2 Sm2 93.0(2) 2_645 2_645 Cu2 S2 Sm2 108.19(8) 2_645 2_645 Cu1 S2 Sm2 93.0(2) 2_645 2_655 Cu2 S2 Sm2 108.19(8) 2_645 2_655 Sm2 S2 Sm2 85.53(6) 2_645 2_655 Cu1 S2 Sm1 105.7(2) 2_645 1_545 Cu2 S2 Sm1 90.23(8) 2_645 1_545 Sm2 S2 Sm1 92.016(19) 2_645 1_545 Sm2 S2 Sm1 161.27(9) 2_655 1_545 Cu1 S2 Sm1 105.7(2) 2_645 . Cu2 S2 Sm1 90.23(8) 2_645 . Sm2 S2 Sm1 161.27(9) 2_645 . Sm2 S2 Sm1 92.016(19) 2_655 . Sm1 S2 Sm1 84.36(6) 1_545 . Cu1 S2 Cu2 56.4(3) 2_645 6_657 Cu2 S2 Cu2 40.03(6) 2_645 6_657 Sm2 S2 Cu2 148.22(8) 2_645 6_657 Sm2 S2 Cu2 102.79(4) 2_655 6_657 Sm1 S2 Cu2 89.03(6) 1_545 6_657 Sm1 S2 Cu2 50.31(4) . 6_657 Cu1 S2 Cu2 56.4(3) 2_645 6_647 Cu2 S2 Cu2 40.03(6) 2_645 6_647 Sm2 S2 Cu2 102.79(4) 2_645 6_647 Sm2 S2 Cu2 148.22(8) 2_655 6_647 Sm1 S2 Cu2 50.31(4) 1_545 6_647 Sm1 S2 Cu2 89.03(6) . 6_647 Cu2 S2 Cu2 55.15(4) 6_657 6_647 Cu1 S2 Cu1 60.22(8) 2_645 2_655 Cu2 S2 Cu1 62.39(9) 2_645 2_655 Sm2 S2 Cu1 127.98(15) 2_645 2_655 Sm2 S2 Cu1 55.72(13) 2_655 2_655 Sm1 S2 Cu1 135.80(16) 1_545 2_655 Sm1 S2 Cu1 63.34(13) . 2_655 Cu2 S2 Cu1 47.39(15) 6_657 2_655 Cu2 S2 Cu1 97.27(12) 6_647 2_655 Cu1 S2 Cu1 60.22(8) 2_645 2_635 Cu2 S2 Cu1 62.39(9) 2_645 2_635 Sm2 S2 Cu1 55.72(13) 2_645 2_635 Sm2 S2 Cu1 127.98(15) 2_655 2_635 Sm1 S2 Cu1 63.34(12) 1_545 2_635 Sm1 S2 Cu1 135.80(16) . 2_635 Cu2 S2 Cu1 97.27(12) 6_657 2_635 Cu2 S2 Cu1 47.39(15) 6_647 2_635 Cu1 S2 Cu1 120.44(16) 2_655 2_635 Cu1 S2 Cu2 61.62(7) 2_645 2_655 Cu2 S2 Cu2 59.38(3) 2_645 2_655 Sm2 S2 Cu2 138.01(7) 2_645 2_655 Sm2 S2 Cu2 64.83(3) 2_655 2_655 Sm1 S2 Cu2 125.44(7) 1_545 2_655 Sm1 S2 Cu2 54.85(3) . 2_655 Cu2 S2 Cu2 37.96(5) 6_657 2_655 Cu2 S2 Cu2 90.47(4) 6_647 2_655 Cu1 S2 Cu2 10.58(13) 2_655 2_655 Cu1 S2 Cu2 120.72(9) 2_635 2_655 Cu1 S2 Cu2 61.62(7) 2_645 2_635 Cu2 S2 Cu2 59.38(3) 2_645 2_635 Sm2 S2 Cu2 64.83(3) 2_645 2_635 Sm2 S2 Cu2 138.01(7) 2_655 2_635 Sm1 S2 Cu2 54.85(3) 1_545 2_635 Sm1 S2 Cu2 125.44(7) . 2_635 Cu2 S2 Cu2 90.47(4) 6_657 2_635 Cu2 S2 Cu2 37.96(5) 6_647 2_635 Cu1 S2 Cu2 120.72(9) 2_655 2_635 Cu1 S2 Cu2 10.58(13) 2_635 2_635 Cu2 S2 Cu2 118.75(6) 2_655 2_635 Cu1 S3 Yb1 72.46(12) . 1_545 Cu1 S3 Yb1 72.46(12) . . Yb1 S3 Yb1 88.77(7) 1_545 . Cu1 S3 Sm2 82.27(13) . 1_545 Yb1 S3 Sm2 88.93(2) 1_545 1_545 Yb1 S3 Sm2 154.11(10) . 1_545 Cu1 S3 Sm2 82.27(13) . . Yb1 S3 Sm2 154.11(10) 1_545 . Yb1 S3 Sm2 88.93(2) . . Sm2 S3 Sm2 82.07(6) 1_545 . Cu1 S3 Sm2 162.48(18) . 5_756 Yb1 S3 Sm2 95.29(6) 1_545 5_756 Yb1 S3 Sm2 95.29(6) . 5_756 Sm2 S3 Sm2 110.60(7) 1_545 5_756 Sm2 S3 Sm2 110.60(7) . 5_756 Cu1 S3 Cu2 2.35(16) . . Yb1 S3 Cu2 74.07(6) 1_545 . Yb1 S3 Cu2 74.07(6) . . Sm2 S3 Cu2 80.51(6) 1_545 . Sm2 S3 Cu2 80.51(6) . . Sm2 S3 Cu2 164.83(9) 5_756 . Cu1 S3 Cu1 55.42(11) . 1_545 Yb1 S3 Cu1 41.68(9) 1_545 1_545 Yb1 S3 Cu1 113.88(11) . 1_545 Sm2 S3 Cu1 51.91(9) 1_545 1_545 Sm2 S3 Cu1 117.66(12) . 1_545 Sm2 S3 Cu1 122.77(11) 5_756 1_545 Cu2 S3 Cu1 55.45(11) . 1_545 Cu1 S3 Cu1 55.42(11) . 1_565 Yb1 S3 Cu1 113.88(11) 1_545 1_565 Yb1 S3 Cu1 41.68(9) . 1_565 Sm2 S3 Cu1 117.66(12) 1_545 1_565 Sm2 S3 Cu1 51.91(9) . 1_565 Sm2 S3 Cu1 122.77(12) 5_756 1_565 Cu2 S3 Cu1 55.45(11) . 1_565 Cu1 S3 Cu1 110.8(2) 1_545 1_565 Cu1 S3 Cu2 48.04(3) . 1_545 Yb1 S3 Cu2 45.30(3) 1_545 1_545 Yb1 S3 Cu2 109.64(7) . 1_545 Sm2 S3 Cu2 53.26(3) 1_545 1_545 Sm2 S3 Cu2 112.18(6) . 1_545 Sm2 S3 Cu2 130.23(3) 5_756 1_545 Cu2 S3 Cu2 47.99(3) . 1_545 Cu1 S3 Cu2 7.57(10) 1_545 1_545 Cu1 S3 Cu2 103.43(13) 1_565 1_545 Cu1 S3 Cu2 48.04(3) . 1_565 Yb1 S3 Cu2 109.64(7) 1_545 1_565 Yb1 S3 Cu2 45.30(3) . 1_565 Sm2 S3 Cu2 112.18(6) 1_545 1_565 Sm2 S3 Cu2 53.26(3) . 1_565 Sm2 S3 Cu2 130.23(3) 5_756 1_565 Cu2 S3 Cu2 47.99(3) . 1_565 Cu1 S3 Cu2 103.43(13) 1_545 1_565 Cu1 S3 Cu2 7.57(10) 1_565 1_565 Cu2 S3 Cu2 95.99(5) 1_545 1_565 Cu2 S4 Cu2 113.16(12) . 1_565 Cu2 S4 Cu1 115.71(17) . 1_565 Cu2 S4 Cu1 20.4(2) 1_565 1_565 Cu2 S4 Cu1 20.4(2) . . Cu2 S4 Cu1 115.71(17) 1_565 . Cu1 S4 Cu1 110.5(3) 1_565 . Cu2 S4 Cu2 71.93(8) . 5_656 Cu2 S4 Cu2 71.93(8) 1_565 5_656 Cu1 S4 Cu2 91.4(3) 1_565 5_656 Cu1 S4 Cu2 91.4(3) . 5_656 Cu2 S4 Yb1 100.08(9) . . Cu2 S4 Yb1 100.08(9) 1_565 . Cu1 S4 Yb1 79.8(3) 1_565 . Cu1 S4 Yb1 79.8(3) . . Cu2 S4 Yb1 164.25(12) 5_656 . Cu2 S4 Sm1 151.07(11) . 6_567 Cu2 S4 Sm1 75.77(5) 1_565 6_567 Cu1 S4 Sm1 82.55(16) 1_565 6_567 Cu1 S4 Sm1 166.82(19) . 6_567 Cu2 S4 Sm1 86.10(7) 5_656 6_567 Yb1 S4 Sm1 105.42(7) . 6_567 Cu2 S4 Sm1 75.77(5) . 6_557 Cu2 S4 Sm1 151.07(11) 1_565 6_557 Cu1 S4 Sm1 166.82(19) 1_565 6_557 Cu1 S4 Sm1 82.55(16) . 6_557 Cu2 S4 Sm1 86.10(7) 5_656 6_557 Yb1 S4 Sm1 105.42(7) . 6_557 Sm1 S4 Sm1 84.37(7) 6_567 6_557 Cu2 S4 Cu1 74.37(11) . 5_656 Cu2 S4 Cu1 74.37(11) 1_565 5_656 Cu1 S4 Cu1 94.2(3) 1_565 5_656 Cu1 S4 Cu1 94.2(3) . 5_656 Cu2 S4 Cu1 4.99(13) 5_656 5_656 Yb1 S4 Cu1 169.24(16) . 5_656 Sm1 S4 Cu1 82.41(11) 6_567 5_656 Sm1 S4 Cu1 82.41(11) 6_557 5_656 Cu2 S4 Cu2 29.64(8) . 5_646 Cu2 S4 Cu2 122.13(8) 1_565 5_646 Cu1 S4 Cu2 134.6(2) 1_565 5_646 Cu1 S4 Cu2 47.4(3) . 5_646 Cu2 S4 Cu2 57.06(3) 5_656 5_646 Yb1 S4 Cu2 121.56(4) . 5_646 Sm1 S4 Cu2 121.77(7) 6_567 5_646 Sm1 S4 Cu2 53.09(3) 6_557 5_646 Cu1 S4 Cu2 57.20(3) 5_656 5_646 Cu2 S4 Cu2 122.13(8) . 5_666 Cu2 S4 Cu2 29.64(8) 1_565 5_666 Cu1 S4 Cu2 47.4(3) 1_565 5_666 Cu1 S4 Cu2 134.6(2) . 5_666 Cu2 S4 Cu2 57.06(3) 5_656 5_666 Yb1 S4 Cu2 121.56(4) . 5_666 Sm1 S4 Cu2 53.09(3) 6_567 5_666 Sm1 S4 Cu2 121.77(7) 6_557 5_666 Cu1 S4 Cu2 57.20(3) 5_656 5_666 Cu2 S4 Cu2 114.12(7) 5_646 5_666 Cu2 S4 Cu1 35.89(13) . 5_646 Cu2 S4 Cu1 117.44(11) 1_565 5_646 Cu1 S4 Cu1 132.31(17) 1_565 5_646 Cu1 S4 Cu1 54.7(3) . 5_646 Cu2 S4 Cu1 49.77(9) 5_656 5_646 Yb1 S4 Cu1 129.57(10) . 5_646 Sm1 S4 Cu1 115.19(12) 6_567 5_646 Sm1 S4 Cu1 53.35(8) 6_557 5_646 Cu1 S4 Cu1 49.58(10) 5_656 5_646 Cu2 S4 Cu1 8.04(9) 5_646 5_646 Cu2 S4 Cu1 106.72(12) 5_666 5_646 Yb1 S5 Yb1 94.70(8) . 1_545 Yb1 S5 Sm1 94.04(6) . . Yb1 S5 Sm1 94.04(6) 1_545 . Yb1 S5 Sm2 132.64(4) . 2_655 Yb1 S5 Sm2 132.64(4) 1_545 2_655 Sm1 S5 Sm2 84.88(6) . 2_655 Yb1 S5 Sm1 95.46(6) . 6_557 Yb1 S5 Sm1 95.46(6) 1_545 6_557 Sm1 S5 Sm1 165.95(8) . 6_557 Sm2 S5 Sm1 81.08(6) 2_655 6_557 Yb1 S5 Cu1 58.09(9) . . Yb1 S5 Cu1 58.08(9) 1_545 . Sm1 S5 Cu1 134.68(18) . . Sm2 S5 Cu1 140.44(18) 2_655 . Sm1 S5 Cu1 59.37(16) 6_557 . Yb1 S5 Cu2 63.39(5) . . Yb1 S5 Cu2 63.38(5) 1_545 . Sm1 S5 Cu2 144.57(8) . . Sm2 S5 Cu2 130.55(8) 2_655 . Sm1 S5 Cu2 49.47(4) 6_557 . Cu1 S5 Cu2 9.89(15) . . Yb1 S5 Cu1 103.38(7) . 2_655 Yb1 S5 Cu1 140.29(10) 1_545 2_655 Sm1 S5 Cu1 50.20(12) . 2_655 Sm2 S5 Cu1 43.10(11) 2_655 2_655 Sm1 S5 Cu1 117.19(13) 6_557 2_655 Cu1 S5 Cu1 158.52(3) . 2_655 Cu2 S5 Cu1 155.96(6) . 2_655 Yb1 S5 Cu1 140.29(10) . 2_645 Yb1 S5 Cu1 103.38(7) 1_545 2_645 Sm1 S5 Cu1 50.20(12) . 2_645 Sm2 S5 Cu1 43.10(11) 2_655 2_645 Sm1 S5 Cu1 117.19(13) 6_557 2_645 Cu1 S5 Cu1 158.52(3) . 2_645 Cu2 S5 Cu1 155.96(6) . 2_645 Cu1 S5 Cu1 42.90(6) 2_655 2_645 Yb1 S5 Cu2 99.43(4) . 2_655 Yb1 S5 Cu2 134.17(7) 1_545 2_655 Sm1 S5 Cu2 41.88(4) . 2_655 Sm2 S5 Cu2 51.32(4) 2_655 2_655 Sm1 S5 Cu2 125.88(6) 6_557 2_655 Cu1 S5 Cu2 157.25(6) . 2_655 Cu2 S5 Cu2 158.702(12) . 2_655 Cu1 S5 Cu2 8.91(11) 2_655 2_655 Cu1 S5 Cu2 43.70(4) 2_645 2_655 Yb1 S5 Cu2 134.17(7) . 2_645 Yb1 S5 Cu2 99.43(4) 1_545 2_645 Sm1 S5 Cu2 41.88(4) . 2_645 Sm2 S5 Cu2 51.32(4) 2_655 2_645 Sm1 S5 Cu2 125.88(6) 6_557 2_645 Cu1 S5 Cu2 157.25(6) . 2_645 Cu2 S5 Cu2 158.702(12) . 2_645 Cu1 S5 Cu2 43.70(4) 2_655 2_645 Cu1 S5 Cu2 8.91(11) 2_645 2_645 Cu2 S5 Cu2 42.49(2) 2_655 2_645 Yb1 S5 Cu1 99.57(8) . 1_545 Yb1 S5 Cu1 26.24(12) 1_545 1_545 Sm1 S5 Cu1 119.08(12) . 1_545 Sm2 S5 Cu1 122.20(9) 2_655 1_545 Sm1 S5 Cu1 69.38(12) 6_557 1_545 Cu1 S5 Cu1 46.28(7) . 1_545 Cu2 S5 Cu1 47.09(7) . 1_545 Cu1 S5 Cu1 155.15(9) 2_655 1_545 Cu1 S5 Cu1 112.26(5) 2_645 1_545 Cu2 S5 Cu1 154.06(8) 2_655 1_545 Cu2 S5 Cu1 112.05(7) 2_645 1_545 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sm1 S1 2.8574(17) . Sm1 S1 2.8574(17) 1_545 Sm1 S4 2.8689(18) 6_657 Sm1 S4 2.8689(18) 6_647 Sm1 S2 2.8691(18) 1_565 Sm1 S2 2.8691(18) . Sm1 S5 3.017(2) . Sm1 Cu2 3.2098(18) 6_657 Sm1 S5 3.268(2) 6_657 Sm1 Cu1 3.462(8) 6_657 Sm1 Cu2 3.6726(16) 2_655 Sm1 Cu2 3.6726(16) 2_645 Sm2 S2 2.8373(17) 2_644 Sm2 S2 2.8373(17) 2_654 Sm2 S1 2.8620(17) 5_766 Sm2 S1 2.8620(17) 5_756 Sm2 S3 2.9345(19) . Sm2 S3 2.9345(19) 1_565 Sm2 S3 3.023(2) 5_756 Sm2 S5 3.067(2) 2_654 Sm2 Cu1 3.684(7) . Sm2 Cu1 3.684(7) 1_565 Sm2 Sm2 3.8531(3) 1_565 Sm2 Sm2 3.8531(3) 1_545 Yb1 S5 2.6193(16) 1_565 Yb1 S5 2.6193(16) . Yb1 S4 2.632(2) . Yb1 S1 2.645(2) . Yb1 S3 2.7543(18) . Yb1 S3 2.7544(18) 1_565 Yb1 Cu1 3.199(8) . Yb1 Cu1 3.199(8) 1_565 Yb1 Cu2 3.7922(19) 1_565 Yb1 Cu2 3.7922(19) . Yb1 Yb1 3.8531(3) 1_545 Yb1 Yb1 3.8531(3) 1_565 Cu1 Cu2 0.823(10) . Cu1 S2 2.205(7) 2_644 Cu1 S4 2.345(5) 1_545 Cu1 S4 2.345(5) . Cu1 S3 2.656(11) . Cu1 Yb1 3.199(8) 1_545 Cu1 S4 3.281(11) 5_656 Cu1 Sm1 3.462(8) 6_557 Cu1 Cu2 3.466(10) 5_646 Cu1 Cu2 3.466(10) 5_656 Cu1 Sm2 3.684(7) 1_545 Cu1 S5 3.685(8) . Cu1 Cu1 3.8531(3) 1_565 Cu1 Cu1 3.8531(3) 1_545 Cu2 S2 2.281(3) 2_644 Cu2 S4 2.3081(16) 1_545 Cu2 S4 2.3082(16) . Cu2 S4 2.497(3) 5_656 Cu2 Cu2 2.826(3) 5_646 Cu2 Cu2 2.826(3) 5_656 Cu2 Sm1 3.2097(18) 6_557 Cu2 Cu1 3.466(10) 5_646 Cu2 Cu1 3.466(10) 5_656 Cu2 S3 3.470(3) . Cu2 Sm1 3.6726(16) 2_644 Cu2 Sm1 3.6726(16) 2_654 Cu2 Yb1 3.7922(19) 1_545 Cu2 Cu2 3.8531(3) 1_565 S1 Sm1 2.8574(17) 1_565 S1 Sm2 2.8620(17) 5_766 S1 Sm2 2.8620(17) 5_756 S1 Cu1 5.232(9) 5_756 S1 Cu2 5.236(3) 2_655 S1 Cu1 5.372(7) 6_667 S1 Cu1 5.372(7) 6_657 S1 Cu2 5.372(3) 6_667 S1 Cu2 5.372(3) 6_657 S2 Cu1 2.205(7) 2_645 S2 Cu2 2.281(3) 2_645 S2 Sm2 2.8374(17) 2_645 S2 Sm2 2.8374(17) 2_655 S2 Sm1 2.8691(18) 1_545 S2 Cu2 4.162(3) 6_657 S2 Cu2 4.162(3) 6_647 S2 Cu1 4.439(4) 2_655 S2 Cu1 4.439(4) 2_635 S2 Cu2 4.4776(15) 2_655 S2 Cu2 4.4776(15) 2_635 S3 Yb1 2.7543(18) 1_545 S3 Sm2 2.9345(19) 1_545 S3 Sm2 3.023(2) 5_756 S3 Cu1 4.680(6) 1_545 S3 Cu1 4.680(6) 1_565 S3 Cu2 5.185(2) 1_545 S3 Cu2 5.185(2) 1_565 S4 Cu2 2.3082(16) 1_565 S4 Cu1 2.345(5) 1_565 S4 Cu2 2.497(3) 5_656 S4 Sm1 2.8689(18) 6_567 S4 Sm1 2.8689(18) 6_557 S4 Cu1 3.281(11) 5_656 S4 Cu2 4.5912(18) 5_646 S4 Cu2 4.5912(18) 5_666 S4 Cu1 5.061(7) 5_646 S5 Yb1 2.6193(16) 1_545 S5 Sm2 3.067(2) 2_655 S5 Sm1 3.268(2) 6_557 S5 Cu1 5.269(7) 2_655 S5 Cu1 5.269(7) 2_645 S5 Cu2 5.317(3) 2_655 S5 Cu2 5.317(3) 2_645 S5 Cu1 5.331(6) 1_545 _journal_paper_doi 10.1021/cm103347u