B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_name_full 'Journal of the American Chemical Society' _journal_year 2008 _journal_volume 130 _journal_page_first 3310 _journal_page_last 3312 _journal_paper_doi https://doi.org/10.1021/ja7111405 #======================================================================= _publ_contact_author_name 'Kanatzidis, Mercouri G.' _publ_contact_author_address ;Department of Chemistry 2145 Sheridan Road Northwestern University Evanston IL 60208-3113 USA ; _publ_contact_author_email m-kanatzidis@northwestern.edu _publ_contact_author_fax '847-491-5937' _publ_contact_author_phone '847-467-1541' #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Coexistence and Coupling of Two Distinct Charge Density Waves in Sm~2~Te~5~ ; loop_ _publ_author_name _publ_author_address 'Malliakas, Christos D.' ;Department of Chemistry Michigan State UniVersity East Lansing Michigan 48824 USA Department of Chemistry 2145 Sheridan Road Northwestern University Evanston IL 60208-3113 USA ; 'Iavarone, Maria' ;Materials Science DiVision, Argonne National Laboratory Argonne Illinois 60439 USA ; 'Fedor, Jan' ;Materials Science DiVision, Argonne National Laboratory Argonne Illinois 60439 USA ; 'Kanatzidis, Mercouri G.' ;Department of Chemistry 2145 Sheridan Road Northwestern University Evanston IL 60208-3113 USA Materials Science DiVision, Argonne National Laboratory Argonne Illinois 60439 USA ; #======================================================================= # 4. TEXT _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. ; #======================================================================= data_100K #======================================================================= _audit_creation_method 'Jana2000 Version : 22/12/2005' # 5. CHEMICAL DATA _chemical_formula_sum 'Sm2 Te5' _chemical_formula_weight 938.7 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P 1' _space_group_ssg_name 'P1(\a~1~\b~1~\g~1~)(\a~2~\b~2~\g~2~)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 _cell_length_a 4.3392(2) _cell_length_b 4.3483(2) _cell_length_c 21.8438(13) _cell_angle_alpha 90 _cell_angle_beta 95.679(4) _cell_angle_gamma 90 _cell_volume 410.13(4) _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.3124(3) 0.50000 2 0.3303(3) 0.3315(3) 0.349(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 42326 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 7.5989 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 758 _exptl_absorpt_coefficient_mu 31.474 _exptl_crystal_description ? _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'X-Area' _exptl_absorpt_correction_T_min 0.0095 _exptl_absorpt_correction_T_max 0.5147 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100.0(3) _diffrn_radiation_type 'x-ray' _diffrn_radiation_wavelength 0.70926 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'IPDS Stoe' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '??integration method??' _diffrn_reflns_number 73639 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 30.19 _diffrn_reflns_theta_full 30.19 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.95 _diffrn_reflns_av_R_equivalents 0.0703 _diffrn_reflns_av_unetI/netI 0.0248 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 34375 _reflns_number_gt 8466 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0587 _refine_ls_wR_factor_gt 0.1981 _refine_ls_R_factor_all 0.1658 _refine_ls_wR_factor_ref 0.2421 _refine_ls_goodness_of_fit_ref 1.43 _refine_ls_goodness_of_fit_gt 2.46 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 34375 _refine_ls_number_parameters 1100 _refine_ls_number_restraints 42 _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0036I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.135 _refine_ls_shift/su_mean 0.3940 _refine_diff_density_max 6.04 _refine_diff_density_min -6.75 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.00051(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sm -0.107 3.469 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Te -0.501 1.696 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sm1a Sm 0.09891 0.249872 0.197611 Uani 0.00393(9) 1 1 d . . . Sm1b Sm -0.09867(13) -0.24973(12) -0.19757(2) Uani 0.00393(9) 1 1 d . . . Sm2a Sm 0.3079(2) 0.2499(2) 0.61345(5) Uani 0.00577(9) 1 1 d . . . Sm2b Sm -0.3054(2) -0.2508(2) -0.61268(4) Uani 0.00577(9) 1 1 d . . . Te1a Te 0.3823(3) 0.2493(3) 0.76061(5) Uani 0.00449(10) 1 1 d . . . Te1b Te -0.3777(3) -0.2512(3) -0.75899(5) Uani 0.00449(10) 1 1 d . . . Te2a Te 0.1760(3) 0.2488(3) 0.34744(6) Uani 0.00413(11) 1 1 d . . . Te2b Te -0.1707(3) -0.2515(3) -0.34691(6) Uani 0.00413(11) 1 1 d . . . Te3a Te 0.2534(5) 0.7602(4) 0.5003(1) Uani 0.0174(3) 1 0.804(3) d . . . Te3b Te -0.2470(4) -0.7412(4) -0.49993(8) Uani 0.0175(2) 1 1 d . . . Te4a Te 0.0471(4) 0.7492(3) 0.08382(7) Uani 0.00518(11) 1 1 d . . . Te4b Te -0.0357(4) -0.7514(3) -0.08199(7) Uani 0.00518(11) 1 1 d . . . Te5a Te 0.5452(3) 0.2509(3) 0.08403(7) Uani 0.00552(11) 1 1 d . . . Te5b Te -0.5373(3) -0.2488(3) -0.08226(7) Uani 0.00552(11) 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sm1a Sm 0.00410(15) 0.00314(15) 0.00458(14) 0.00065(10) 0.00067(10) 0.00012(10) Sm1b Sm 0.00410(15) 0.00314(15) 0.00458(14) 0.00065(10) 0.00067(10) 0.00012(10) Sm2a Sm 0.00467(16) 0.00490(16) 0.00778(15) -0.00022(11) 0.00082(10) -0.00044(11) Sm2b Sm 0.00467(16) 0.00490(16) 0.00778(15) -0.00022(11) 0.00082(10) -0.00044(11) Te1a Te 0.00416(18) 0.00417(18) 0.00520(16) 0.00018(13) 0.00083(13) -0.00027(12) Te1b Te 0.00416(18) 0.00417(18) 0.00520(16) 0.00018(13) 0.00083(13) -0.00027(12) Te2a Te 0.00376(19) 0.0039(2) 0.00465(16) 0.00018(14) 0.00030(12) -0.00018(12) Te2b Te 0.00376(19) 0.0039(2) 0.00465(16) 0.00018(14) 0.00030(12) -0.00018(12) Te3a Te 0.0209(3) 0.0247(5) 0.0066(3) -0.0023(3) 0.00004(19) -0.0002(2) Te3b Te 0.0209(3) 0.0247(5) 0.0066(3) -0.0023(3) 0.00004(19) -0.0002(2) Te4a Te 0.0051(2) 0.00445(19) 0.00600(17) -0.00002(15) 0.00054(13) -0.00033(13) Te4b Te 0.0051(2) 0.00445(19) 0.00600(17) -0.00002(15) 0.00054(13) -0.00033(13) Te5a Te 0.0060(2) 0.00452(19) 0.00605(18) 0.00025(15) 0.00080(14) -0.00002(13) Te5b Te 0.0060(2) 0.00452(19) 0.00605(18) 0.00025(15) 0.00080(14) -0.00002(13) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.31240 0.50000 2 0.33030 0.33150 0.34900 3 0.33030 0.64390 0.84900 4 -0.33030 -0.01910 0.15100 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Tea3o1 Te3a 1 Tea3o2 Te3a 2 Tea3o3 Te3a 3 Tea3o4 Te3a 4 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Tea3o1 0.009(5) 0.047(9) Tea3o2 -0.197(6) 0.082(13) Tea3o3 0.147(12) -0.153(10) Tea3o4 -0.004(13) 0.011(13) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Sm1ax1 Sm1a x 1 Sm1ay1 Sm1a y 1 Sm1az1 Sm1a z 1 Sm1ax2 Sm1a x 2 Sm1ay2 Sm1a y 2 Sm1az2 Sm1a z 2 Sm1ax3 Sm1a x 3 Sm1ay3 Sm1a y 3 Sm1az3 Sm1a z 3 Sm1ax4 Sm1a x 4 Sm1ay4 Sm1a y 4 Sm1az4 Sm1a z 4 Sm1bx1 Sm1b x 1 Sm1by1 Sm1b y 1 Sm1bz1 Sm1b z 1 Sm1bx2 Sm1b x 2 Sm1by2 Sm1b y 2 Sm1bz2 Sm1b z 2 Sm1bx3 Sm1b x 3 Sm1by3 Sm1b y 3 Sm1bz3 Sm1b z 3 Sm1bx4 Sm1b x 4 Sm1by4 Sm1b y 4 Sm1bz4 Sm1b z 4 Sm2ax1 Sm2a x 1 Sm2ay1 Sm2a y 1 Sm2az1 Sm2a z 1 Sm2ax2 Sm2a x 2 Sm2ay2 Sm2a y 2 Sm2az2 Sm2a z 2 Sm2ax3 Sm2a x 3 Sm2ay3 Sm2a y 3 Sm2az3 Sm2a z 3 Sm2ax4 Sm2a x 4 Sm2ay4 Sm2a y 4 Sm2az4 Sm2a z 4 Sm2bx1 Sm2b x 1 Sm2by1 Sm2b y 1 Sm2bz1 Sm2b z 1 Sm2bx2 Sm2b x 2 Sm2by2 Sm2b y 2 Sm2bz2 Sm2b z 2 Sm2bx3 Sm2b x 3 Sm2by3 Sm2b y 3 Sm2bz3 Sm2b z 3 Sm2bx4 Sm2b x 4 Sm2by4 Sm2b y 4 Sm2bz4 Sm2b z 4 Te1ax1 Te1a x 1 Te1ay1 Te1a y 1 Te1az1 Te1a z 1 Te1ax2 Te1a x 2 Te1ay2 Te1a y 2 Te1az2 Te1a z 2 Te1ax3 Te1a x 3 Te1ay3 Te1a y 3 Te1az3 Te1a z 3 Te1ax4 Te1a x 4 Te1ay4 Te1a y 4 Te1az4 Te1a z 4 Te1bx1 Te1b x 1 Te1by1 Te1b y 1 Te1bz1 Te1b z 1 Te1bx2 Te1b x 2 Te1by2 Te1b y 2 Te1bz2 Te1b z 2 Te1bx3 Te1b x 3 Te1by3 Te1b y 3 Te1bz3 Te1b z 3 Te1bx4 Te1b x 4 Te1by4 Te1b y 4 Te1bz4 Te1b z 4 Te2ax1 Te2a x 1 Te2ay1 Te2a y 1 Te2az1 Te2a z 1 Te2ax2 Te2a x 2 Te2ay2 Te2a y 2 Te2az2 Te2a z 2 Te2ax3 Te2a x 3 Te2ay3 Te2a y 3 Te2az3 Te2a z 3 Te2ax4 Te2a x 4 Te2ay4 Te2a y 4 Te2az4 Te2a z 4 Te2bx1 Te2b x 1 Te2by1 Te2b y 1 Te2bz1 Te2b z 1 Te2bx2 Te2b x 2 Te2by2 Te2b y 2 Te2bz2 Te2b z 2 Te2bx3 Te2b x 3 Te2by3 Te2b y 3 Te2bz3 Te2b z 3 Te2bx4 Te2b x 4 Te2by4 Te2b y 4 Te2bz4 Te2b z 4 Te3ax1 Te3a x 1 Te3ay1 Te3a y 1 Te3az1 Te3a z 1 Te3ax2 Te3a x 2 Te3ay2 Te3a y 2 Te3az2 Te3a z 2 Te3ax3 Te3a x 3 Te3ay3 Te3a y 3 Te3az3 Te3a z 3 Te3ax4 Te3a x 4 Te3ay4 Te3a y 4 Te3az4 Te3a z 4 Te3bx1 Te3b x 1 Te3by1 Te3b y 1 Te3bz1 Te3b z 1 Te3bx2 Te3b x 2 Te3by2 Te3b y 2 Te3bz2 Te3b z 2 Te3bx3 Te3b x 3 Te3by3 Te3b y 3 Te3bz3 Te3b z 3 Te3bx4 Te3b x 4 Te3by4 Te3b y 4 Te3bz4 Te3b z 4 Te4ax1 Te4a x 1 Te4ay1 Te4a y 1 Te4az1 Te4a z 1 Te4ax2 Te4a x 2 Te4ay2 Te4a y 2 Te4az2 Te4a z 2 Te4ax3 Te4a x 3 Te4ay3 Te4a y 3 Te4az3 Te4a z 3 Te4ax4 Te4a x 4 Te4ay4 Te4a y 4 Te4az4 Te4a z 4 Te4bx1 Te4b x 1 Te4by1 Te4b y 1 Te4bz1 Te4b z 1 Te4bx2 Te4b x 2 Te4by2 Te4b y 2 Te4bz2 Te4b z 2 Te4bx3 Te4b x 3 Te4by3 Te4b y 3 Te4bz3 Te4b z 3 Te4bx4 Te4b x 4 Te4by4 Te4b y 4 Te4bz4 Te4b z 4 Te5ax1 Te5a x 1 Te5ay1 Te5a y 1 Te5az1 Te5a z 1 Te5ax2 Te5a x 2 Te5ay2 Te5a y 2 Te5az2 Te5a z 2 Te5ax3 Te5a x 3 Te5ay3 Te5a y 3 Te5az3 Te5a z 3 Te5ax4 Te5a x 4 Te5ay4 Te5a y 4 Te5az4 Te5a z 4 Te5bx1 Te5b x 1 Te5by1 Te5b y 1 Te5bz1 Te5b z 1 Te5bx2 Te5b x 2 Te5by2 Te5b y 2 Te5bz2 Te5b z 2 Te5bx3 Te5b x 3 Te5by3 Te5b y 3 Te5bz3 Te5b z 3 Te5bx4 Te5b x 4 Te5by4 Te5b y 4 Te5bz4 Te5b z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sm1ax1 -0.0051(2) -0.0015(4) Sm1ay1 -0.00025(19) 0.0001(2) Sm1az1 0.00002(4) -0.00002(4) Sm1ax2 0.0000(2) 0.0003(2) Sm1ay2 0.0002(2) -0.0005(2) Sm1az2 -0.00004(5) 0.00004(5) Sm1ax3 0.0005(2) 0.0002(2) Sm1ay3 -0.0003(2) -0.0001(2) Sm1az3 0.00009(5) -0.00003(5) Sm1ax4 0.0005(4) 0.0002(4) Sm1ay4 0.0000(3) 0.0001(3) Sm1az4 0.00004(7) 0.00007(7) Sm1bx1 -0.0034(3) 0.0049(3) Sm1by1 0.0002(2) -0.00004(19) Sm1bz1 0.00002(4) 0.00003(4) Sm1bx2 -0.0002(2) 0.0002(2) Sm1by2 0.0003(2) 0.0000(2) Sm1bz2 0.00010(5) 0.00012(5) Sm1bx3 0.0004(2) -0.0003(2) Sm1by3 -0.0006(2) -0.0001(2) Sm1bz3 -0.00007(5) -0.00009(5) Sm1bx4 0.0004(4) -0.0004(4) Sm1by4 -0.0001(3) -0.0001(3) Sm1bz4 -0.00008(7) -0.00008(7) Sm2ax1 0.0002(2) -0.0002(2) Sm2ay1 0.0001(2) 0.0002(2) Sm2az1 -0.00002(5) 0.00010(5) Sm2ax2 -0.0003(2) -0.0013(2) Sm2ay2 -0.0009(2) -0.0013(2) Sm2az2 0.00107(5) -0.00005(8) Sm2ax3 0.0009(3) -0.0015(2) Sm2ay3 0.0009(2) 0.0020(2) Sm2az3 0.00094(5) -0.00031(8) Sm2ax4 0.0002(4) -0.0001(4) Sm2ay4 0.0004(3) -0.0004(3) Sm2az4 0.00014(8) -0.00024(8) Sm2bx1 -0.0001(2) 0.0000(2) Sm2by1 -0.00025(19) 0.00024(19) Sm2bz1 0.00009(4) 0.00000(5) Sm2bx2 -0.0021(2) -0.0007(3) Sm2by2 -0.0017(2) 0.0002(2) Sm2bz2 -0.00076(7) 0.00071(7) Sm2bx3 0.0016(2) 0.0003(3) Sm2by3 -0.0006(2) 0.0000(2) Sm2bz3 -0.00018(7) -0.00079(5) Sm2bx4 0.0003(4) 0.0000(4) Sm2by4 0.0006(3) -0.0002(3) Sm2bz4 0.00006(8) 0.00013(7) Te1ax1 -0.0006(3) -0.0004(3) Te1ay1 0.0005(2) -0.0001(2) Te1az1 0.00001(6) -0.00006(5) Te1ax2 0.0000(3) 0.0000(3) Te1ay2 -0.0004(3) 0.0006(3) Te1az2 0.00046(6) 0.00026(7) Te1ax3 -0.0003(3) 0.0001(3) Te1ay3 0.0004(3) 0.0000(3) Te1az3 0.00034(6) 0.00022(6) Te1ax4 -0.0001(5) 0.0001(5) Te1ay4 0.0002(4) 0.0001(4) Te1az4 -0.00026(9) -0.00003(10) Te1bx1 -0.0001(3) -0.0008(3) Te1by1 -0.0004(2) 0.0006(2) Te1bz1 -0.00008(6) -0.00002(6) Te1bx2 -0.0002(3) 0.0007(3) Te1by2 -0.0005(3) 0.0000(3) Te1bz2 -0.00015(6) 0.00043(6) Te1bx3 -0.0005(3) 0.0000(3) Te1by3 0.0000(3) 0.0000(3) Te1bz3 -0.00035(6) -0.00017(6) Te1bx4 0.0003(5) 0.0006(5) Te1by4 -0.0003(4) 0.0007(4) Te1bz4 0.00010(9) -0.00006(9) Te2ax1 0.0003(3) 0.0006(3) Te2ay1 -0.0002(2) -0.0005(2) Te2az1 0.00008(5) 0.00007(6) Te2ax2 -0.0015(3) -0.0001(3) Te2ay2 -0.0008(3) -0.0003(3) Te2az2 -0.00009(6) 0.00022(6) Te2ax3 -0.0009(3) -0.0003(3) Te2ay3 -0.0012(3) -0.0003(3) Te2az3 0.00016(6) 0.00015(6) Te2ax4 -0.0002(5) 0.0014(5) Te2ay4 0.0009(4) 0.0000(4) Te2az4 -0.00002(10) -0.00007(9) Te2bx1 0.0001(3) 0.0006(3) Te2by1 -0.0001(2) -0.0007(2) Te2bz1 -0.00013(6) 0.00004(6) Te2bx2 -0.0014(3) -0.0010(3) Te2by2 0.0008(3) -0.0005(3) Te2bz2 0.00027(6) -0.00008(6) Te2bx3 -0.0003(3) 0.0007(3) Te2by3 -0.0007(3) -0.0014(3) Te2bz3 -0.00027(6) -0.00004(6) Te2bx4 0.0001(5) 0.0006(5) Te2by4 0.0000(5) -0.0013(4) Te2bz4 0.00032(10) -0.00011(10) Te3ax1 0.0011(7) -0.0010(5) Te3ay1 0.0068(7) -0.0036(6) Te3az1 0.00052(12) 0.00033(9) Te3ax2 0.0011(13) -0.0216(5) Te3ay2 -0.0164(11) -0.0176(10) Te3az2 0.00001(11) 0.00007(8) Te3ax3 0.0211(5) 0.0033(13) Te3ay3 -0.0091(13) -0.0216(8) Te3az3 0.00017(10) -0.00012(11) Te3ax4 -0.0034(9) -0.0005(10) Te3ay4 -0.0015(10) 0.0043(7) Te3az4 -0.00002(14) -0.00020(16) Te3bx1 -0.0010(5) -0.0005(4) Te3by1 -0.0047(5) 0.0052(4) Te3bz1 0.00006(9) 0.00035(7) Te3bx2 0.0005(10) -0.0170(3) Te3by2 -0.0124(8) -0.0138(7) Te3bz2 -0.00002(9) -0.00025(6) Te3bx3 -0.0149(4) -0.0048(9) Te3by3 0.0078(9) 0.0147(6) Te3bz3 0.00000(7) 0.00020(8) Te3bx4 0.0014(7) 0.0007(7) Te3by4 -0.0016(6) -0.0010(6) Te3bz4 0.00011(12) 0.00040(13) Te4ax1 0.0248(3) 0.0002(11) Te4ay1 0.0019(3) -0.0008(3) Te4az1 -0.00017(7) 0.00002(7) Te4ax2 0.0006(4) 0.0006(4) Te4ay2 0.0005(3) -0.0001(3) Te4az2 0.00004(7) -0.00002(7) Te4ax3 0.0004(4) 0.0006(4) Te4ay3 -0.0004(3) -0.0005(3) Te4az3 -0.00011(7) 0.00007(7) Te4ax4 0.0001(5) -0.0010(5) Te4ay4 -0.0006(4) -0.0004(5) Te4az4 -0.00027(10) 0.00022(11) Te4bx1 0.0180(5) -0.0101(8) Te4by1 -0.0009(3) 0.0002(3) Te4bz1 0.00016(7) -0.00006(7) Te4bx2 -0.0003(4) -0.0004(3) Te4by2 -0.0002(3) -0.0001(3) Te4bz2 0.00015(7) 0.00004(6) Te4bx3 -0.0005(4) 0.0001(4) Te4by3 0.0002(3) -0.0002(3) Te4bz3 0.00004(7) 0.00005(7) Te4bx4 -0.0007(5) -0.0005(5) Te4by4 -0.0009(5) -0.0008(5) Te4bz4 -0.00022(13) -0.00048(10) Te5ax1 -0.0180(3) 0.0001(8) Te5ay1 0.0012(3) -0.0011(3) Te5az1 -0.00003(7) 0.00000(7) Te5ax2 -0.0002(3) -0.0003(3) Te5ay2 0.0003(3) 0.0006(3) Te5az2 0.00005(6) 0.00010(7) Te5ax3 0.0002(4) 0.0006(4) Te5ay3 0.0000(3) -0.0004(3) Te5az3 -0.00003(7) -0.00008(7) Te5ax4 -0.0003(5) 0.0005(5) Te5ay4 0.0007(4) -0.0001(4) Te5az4 0.00025(10) 0.00024(11) Te5bx1 -0.0181(6) 0.0105(8) Te5by1 0.0002(3) 0.0000(3) Te5bz1 -0.00002(7) 0.00006(7) Te5bx2 -0.0002(3) 0.0004(3) Te5by2 0.0002(3) 0.0000(3) Te5bz2 0.00000(7) 0.00005(7) Te5bx3 -0.0003(4) -0.0005(4) Te5by3 0.0001(3) 0.0000(3) Te5bz3 0.00000(7) -0.00007(7) Te5bx4 -0.0007(6) -0.0012(5) Te5by4 0.0002(4) 0.0002(4) Te5bz4 -0.00005(13) -0.00048(9) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Sm1aU111 Sm1a U11 1 Sm1aU221 Sm1a U22 1 Sm1aU331 Sm1a U33 1 Sm1aU121 Sm1a U12 1 Sm1aU131 Sm1a U13 1 Sm1aU231 Sm1a U23 1 Sm1aU112 Sm1a U11 2 Sm1aU222 Sm1a U22 2 Sm1aU332 Sm1a U33 2 Sm1aU122 Sm1a U12 2 Sm1aU132 Sm1a U13 2 Sm1aU232 Sm1a U23 2 Sm1aU113 Sm1a U11 3 Sm1aU223 Sm1a U22 3 Sm1aU333 Sm1a U33 3 Sm1aU123 Sm1a U12 3 Sm1aU133 Sm1a U13 3 Sm1aU233 Sm1a U23 3 Sm1aU114 Sm1a U11 4 Sm1aU224 Sm1a U22 4 Sm1aU334 Sm1a U33 4 Sm1aU124 Sm1a U12 4 Sm1aU134 Sm1a U13 4 Sm1aU234 Sm1a U23 4 Sm1bU111 Sm1b U11 1 Sm1bU221 Sm1b U22 1 Sm1bU331 Sm1b U33 1 Sm1bU121 Sm1b U12 1 Sm1bU131 Sm1b U13 1 Sm1bU231 Sm1b U23 1 Sm1bU112 Sm1b U11 2 Sm1bU222 Sm1b U22 2 Sm1bU332 Sm1b U33 2 Sm1bU122 Sm1b U12 2 Sm1bU132 Sm1b U13 2 Sm1bU232 Sm1b U23 2 Sm1bU113 Sm1b U11 3 Sm1bU223 Sm1b U22 3 Sm1bU333 Sm1b U33 3 Sm1bU123 Sm1b U12 3 Sm1bU133 Sm1b U13 3 Sm1bU233 Sm1b U23 3 Sm1bU114 Sm1b U11 4 Sm1bU224 Sm1b U22 4 Sm1bU334 Sm1b U33 4 Sm1bU124 Sm1b U12 4 Sm1bU134 Sm1b U13 4 Sm1bU234 Sm1b U23 4 Sm2aU111 Sm2a U11 1 Sm2aU221 Sm2a U22 1 Sm2aU331 Sm2a U33 1 Sm2aU121 Sm2a U12 1 Sm2aU131 Sm2a U13 1 Sm2aU231 Sm2a U23 1 Sm2aU112 Sm2a U11 2 Sm2aU222 Sm2a U22 2 Sm2aU332 Sm2a U33 2 Sm2aU122 Sm2a U12 2 Sm2aU132 Sm2a U13 2 Sm2aU232 Sm2a U23 2 Sm2aU113 Sm2a U11 3 Sm2aU223 Sm2a U22 3 Sm2aU333 Sm2a U33 3 Sm2aU123 Sm2a U12 3 Sm2aU133 Sm2a U13 3 Sm2aU233 Sm2a U23 3 Sm2aU114 Sm2a U11 4 Sm2aU224 Sm2a U22 4 Sm2aU334 Sm2a U33 4 Sm2aU124 Sm2a U12 4 Sm2aU134 Sm2a U13 4 Sm2aU234 Sm2a U23 4 Sm2bU111 Sm2b U11 1 Sm2bU221 Sm2b U22 1 Sm2bU331 Sm2b U33 1 Sm2bU121 Sm2b U12 1 Sm2bU131 Sm2b U13 1 Sm2bU231 Sm2b U23 1 Sm2bU112 Sm2b U11 2 Sm2bU222 Sm2b U22 2 Sm2bU332 Sm2b U33 2 Sm2bU122 Sm2b U12 2 Sm2bU132 Sm2b U13 2 Sm2bU232 Sm2b U23 2 Sm2bU113 Sm2b U11 3 Sm2bU223 Sm2b U22 3 Sm2bU333 Sm2b U33 3 Sm2bU123 Sm2b U12 3 Sm2bU133 Sm2b U13 3 Sm2bU233 Sm2b U23 3 Sm2bU114 Sm2b U11 4 Sm2bU224 Sm2b U22 4 Sm2bU334 Sm2b U33 4 Sm2bU124 Sm2b U12 4 Sm2bU134 Sm2b U13 4 Sm2bU234 Sm2b U23 4 Te1aU111 Te1a U11 1 Te1aU221 Te1a U22 1 Te1aU331 Te1a U33 1 Te1aU121 Te1a U12 1 Te1aU131 Te1a U13 1 Te1aU231 Te1a U23 1 Te1aU112 Te1a U11 2 Te1aU222 Te1a U22 2 Te1aU332 Te1a U33 2 Te1aU122 Te1a U12 2 Te1aU132 Te1a U13 2 Te1aU232 Te1a U23 2 Te1aU113 Te1a U11 3 Te1aU223 Te1a U22 3 Te1aU333 Te1a U33 3 Te1aU123 Te1a U12 3 Te1aU133 Te1a U13 3 Te1aU233 Te1a U23 3 Te1aU114 Te1a U11 4 Te1aU224 Te1a U22 4 Te1aU334 Te1a U33 4 Te1aU124 Te1a U12 4 Te1aU134 Te1a U13 4 Te1aU234 Te1a U23 4 Te1bU111 Te1b U11 1 Te1bU221 Te1b U22 1 Te1bU331 Te1b U33 1 Te1bU121 Te1b U12 1 Te1bU131 Te1b U13 1 Te1bU231 Te1b U23 1 Te1bU112 Te1b U11 2 Te1bU222 Te1b U22 2 Te1bU332 Te1b U33 2 Te1bU122 Te1b U12 2 Te1bU132 Te1b U13 2 Te1bU232 Te1b U23 2 Te1bU113 Te1b U11 3 Te1bU223 Te1b U22 3 Te1bU333 Te1b U33 3 Te1bU123 Te1b U12 3 Te1bU133 Te1b U13 3 Te1bU233 Te1b U23 3 Te1bU114 Te1b U11 4 Te1bU224 Te1b U22 4 Te1bU334 Te1b U33 4 Te1bU124 Te1b U12 4 Te1bU134 Te1b U13 4 Te1bU234 Te1b U23 4 Te2aU111 Te2a U11 1 Te2aU221 Te2a U22 1 Te2aU331 Te2a U33 1 Te2aU121 Te2a U12 1 Te2aU131 Te2a U13 1 Te2aU231 Te2a U23 1 Te2aU112 Te2a U11 2 Te2aU222 Te2a U22 2 Te2aU332 Te2a U33 2 Te2aU122 Te2a U12 2 Te2aU132 Te2a U13 2 Te2aU232 Te2a U23 2 Te2aU113 Te2a U11 3 Te2aU223 Te2a U22 3 Te2aU333 Te2a U33 3 Te2aU123 Te2a U12 3 Te2aU133 Te2a U13 3 Te2aU233 Te2a U23 3 Te2aU114 Te2a U11 4 Te2aU224 Te2a U22 4 Te2aU334 Te2a U33 4 Te2aU124 Te2a U12 4 Te2aU134 Te2a U13 4 Te2aU234 Te2a U23 4 Te2bU111 Te2b U11 1 Te2bU221 Te2b U22 1 Te2bU331 Te2b U33 1 Te2bU121 Te2b U12 1 Te2bU131 Te2b U13 1 Te2bU231 Te2b U23 1 Te2bU112 Te2b U11 2 Te2bU222 Te2b U22 2 Te2bU332 Te2b U33 2 Te2bU122 Te2b U12 2 Te2bU132 Te2b U13 2 Te2bU232 Te2b U23 2 Te2bU113 Te2b U11 3 Te2bU223 Te2b U22 3 Te2bU333 Te2b U33 3 Te2bU123 Te2b U12 3 Te2bU133 Te2b U13 3 Te2bU233 Te2b U23 3 Te2bU114 Te2b U11 4 Te2bU224 Te2b U22 4 Te2bU334 Te2b U33 4 Te2bU124 Te2b U12 4 Te2bU134 Te2b U13 4 Te2bU234 Te2b U23 4 Te3aU111 Te3a U11 1 Te3aU221 Te3a U22 1 Te3aU331 Te3a U33 1 Te3aU121 Te3a U12 1 Te3aU131 Te3a U13 1 Te3aU231 Te3a U23 1 Te3aU112 Te3a U11 2 Te3aU222 Te3a U22 2 Te3aU332 Te3a U33 2 Te3aU122 Te3a U12 2 Te3aU132 Te3a U13 2 Te3aU232 Te3a U23 2 Te3aU113 Te3a U11 3 Te3aU223 Te3a U22 3 Te3aU333 Te3a U33 3 Te3aU123 Te3a U12 3 Te3aU133 Te3a U13 3 Te3aU233 Te3a U23 3 Te3aU114 Te3a U11 4 Te3aU224 Te3a U22 4 Te3aU334 Te3a U33 4 Te3aU124 Te3a U12 4 Te3aU134 Te3a U13 4 Te3aU234 Te3a U23 4 Te3bU111 Te3b U11 1 Te3bU221 Te3b U22 1 Te3bU331 Te3b U33 1 Te3bU121 Te3b U12 1 Te3bU131 Te3b U13 1 Te3bU231 Te3b U23 1 Te3bU112 Te3b U11 2 Te3bU222 Te3b U22 2 Te3bU332 Te3b U33 2 Te3bU122 Te3b U12 2 Te3bU132 Te3b U13 2 Te3bU232 Te3b U23 2 Te3bU113 Te3b U11 3 Te3bU223 Te3b U22 3 Te3bU333 Te3b U33 3 Te3bU123 Te3b U12 3 Te3bU133 Te3b U13 3 Te3bU233 Te3b U23 3 Te3bU114 Te3b U11 4 Te3bU224 Te3b U22 4 Te3bU334 Te3b U33 4 Te3bU124 Te3b U12 4 Te3bU134 Te3b U13 4 Te3bU234 Te3b U23 4 Te4aU111 Te4a U11 1 Te4aU221 Te4a U22 1 Te4aU331 Te4a U33 1 Te4aU121 Te4a U12 1 Te4aU131 Te4a U13 1 Te4aU231 Te4a U23 1 Te4aU112 Te4a U11 2 Te4aU222 Te4a U22 2 Te4aU332 Te4a U33 2 Te4aU122 Te4a U12 2 Te4aU132 Te4a U13 2 Te4aU232 Te4a U23 2 Te4aU113 Te4a U11 3 Te4aU223 Te4a U22 3 Te4aU333 Te4a U33 3 Te4aU123 Te4a U12 3 Te4aU133 Te4a U13 3 Te4aU233 Te4a U23 3 Te4aU114 Te4a U11 4 Te4aU224 Te4a U22 4 Te4aU334 Te4a U33 4 Te4aU124 Te4a U12 4 Te4aU134 Te4a U13 4 Te4aU234 Te4a U23 4 Te4bU111 Te4b U11 1 Te4bU221 Te4b U22 1 Te4bU331 Te4b U33 1 Te4bU121 Te4b U12 1 Te4bU131 Te4b U13 1 Te4bU231 Te4b U23 1 Te4bU112 Te4b U11 2 Te4bU222 Te4b U22 2 Te4bU332 Te4b U33 2 Te4bU122 Te4b U12 2 Te4bU132 Te4b U13 2 Te4bU232 Te4b U23 2 Te4bU113 Te4b U11 3 Te4bU223 Te4b U22 3 Te4bU333 Te4b U33 3 Te4bU123 Te4b U12 3 Te4bU133 Te4b U13 3 Te4bU233 Te4b U23 3 Te4bU114 Te4b U11 4 Te4bU224 Te4b U22 4 Te4bU334 Te4b U33 4 Te4bU124 Te4b U12 4 Te4bU134 Te4b U13 4 Te4bU234 Te4b U23 4 Te5aU111 Te5a U11 1 Te5aU221 Te5a U22 1 Te5aU331 Te5a U33 1 Te5aU121 Te5a U12 1 Te5aU131 Te5a U13 1 Te5aU231 Te5a U23 1 Te5aU112 Te5a U11 2 Te5aU222 Te5a U22 2 Te5aU332 Te5a U33 2 Te5aU122 Te5a U12 2 Te5aU132 Te5a U13 2 Te5aU232 Te5a U23 2 Te5aU113 Te5a U11 3 Te5aU223 Te5a U22 3 Te5aU333 Te5a U33 3 Te5aU123 Te5a U12 3 Te5aU133 Te5a U13 3 Te5aU233 Te5a U23 3 Te5aU114 Te5a U11 4 Te5aU224 Te5a U22 4 Te5aU334 Te5a U33 4 Te5aU124 Te5a U12 4 Te5aU134 Te5a U13 4 Te5aU234 Te5a U23 4 Te5bU111 Te5b U11 1 Te5bU221 Te5b U22 1 Te5bU331 Te5b U33 1 Te5bU121 Te5b U12 1 Te5bU131 Te5b U13 1 Te5bU231 Te5b U23 1 Te5bU112 Te5b U11 2 Te5bU222 Te5b U22 2 Te5bU332 Te5b U33 2 Te5bU122 Te5b U12 2 Te5bU132 Te5b U13 2 Te5bU232 Te5b U23 2 Te5bU113 Te5b U11 3 Te5bU223 Te5b U22 3 Te5bU333 Te5b U33 3 Te5bU123 Te5b U12 3 Te5bU133 Te5b U13 3 Te5bU233 Te5b U23 3 Te5bU114 Te5b U11 4 Te5bU224 Te5b U22 4 Te5bU334 Te5b U33 4 Te5bU124 Te5b U12 4 Te5bU134 Te5b U13 4 Te5bU234 Te5b U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Sm1aU111 -0.0029(5) 0.0001(4) Sm1aU221 0.0008(3) 0.0001(3) Sm1aU331 0.0003(4) -0.0003(4) Sm1aU121 -0.0008(3) -0.0003(3) Sm1aU131 -0.0002(3) 0.0005(3) Sm1aU231 0.0001(3) -0.0002(3) Sm1aU112 0.0001(4) 0.0002(4) Sm1aU222 0.0003(4) -0.0004(4) Sm1aU332 -0.0001(4) 0.0005(4) Sm1aU122 0.0000(3) 0.0001(3) Sm1aU132 -0.0003(3) 0.0001(3) Sm1aU232 -0.0005(3) 0.0001(3) Sm1aU113 0.0004(4) -0.0003(4) Sm1aU223 -0.0001(4) -0.0011(4) Sm1aU333 0.0004(4) 0.0003(4) Sm1aU123 -0.0002(3) 0.0002(3) Sm1aU133 -0.0003(3) 0.0002(3) Sm1aU233 0.0000(3) 0.0001(3) Sm1aU114 -0.0010(7) 0.0007(7) Sm1aU224 0.0010(6) -0.0001(6) Sm1aU334 -0.0007(7) 0.0014(6) Sm1aU124 -0.0002(5) 0.0002(5) Sm1aU134 0.0006(6) 0.0012(5) Sm1aU234 -0.0005(5) 0.0009(5) Sm1bU111 -0.0024(4) 0.0022(5) Sm1bU221 0.0008(3) -0.0007(3) Sm1bU331 0.0004(4) -0.0001(4) Sm1bU121 -0.0003(3) 0.0010(3) Sm1bU131 -0.0003(3) 0.0000(3) Sm1bU231 0.0001(3) 0.0004(3) Sm1bU112 0.0002(4) -0.0004(4) Sm1bU222 0.0003(4) 0.0004(4) Sm1bU332 0.0004(4) 0.0003(4) Sm1bU122 -0.0005(3) -0.0002(3) Sm1bU132 0.0001(3) -0.0003(3) Sm1bU232 0.0008(3) 0.0002(3) Sm1bU113 0.0004(4) -0.0001(4) Sm1bU223 -0.0001(3) 0.0001(3) Sm1bU333 -0.0008(4) 0.0004(4) Sm1bU123 0.0003(3) 0.0005(3) Sm1bU133 0.0000(3) 0.0002(3) Sm1bU233 -0.0005(3) 0.0000(3) Sm1bU114 0.0006(7) 0.0005(7) Sm1bU224 -0.0003(6) 0.0010(6) Sm1bU334 -0.0004(6) -0.0003(6) Sm1bU124 -0.0006(5) -0.0006(5) Sm1bU134 -0.0002(5) -0.0001(5) Sm1bU234 -0.0004(5) 0.0003(5) Sm2aU111 -0.0013(4) -0.0003(4) Sm2aU221 0.0004(4) -0.0006(4) Sm2aU331 -0.0001(4) 0.0001(4) Sm2aU121 0.0003(3) 0.0006(3) Sm2aU131 -0.0004(3) 0.0001(3) Sm2aU231 0.0002(3) 0.0007(3) Sm2aU112 -0.0002(4) -0.0005(4) Sm2aU222 -0.0021(4) -0.0014(4) Sm2aU332 0.0018(5) 0.0000(4) Sm2aU122 0.0009(3) 0.0005(3) Sm2aU132 0.0005(3) 0.0003(3) Sm2aU232 0.0038(3) 0.0004(4) Sm2aU113 -0.0006(4) 0.0004(4) Sm2aU223 0.0004(4) 0.0015(4) Sm2aU333 0.0006(5) -0.0006(5) Sm2aU123 0.0015(3) -0.0003(3) Sm2aU133 0.0005(3) 0.0005(3) Sm2aU233 0.0034(3) -0.0016(4) Sm2aU114 0.0002(7) -0.0003(7) Sm2aU224 -0.0004(6) 0.0007(6) Sm2aU334 -0.0001(7) -0.0004(7) Sm2aU124 0.0000(5) -0.0001(5) Sm2aU134 -0.0003(6) -0.0009(6) Sm2aU234 0.0003(5) 0.0005(5) Sm2bU111 -0.0014(4) 0.0006(4) Sm2bU221 0.0013(4) 0.0002(4) Sm2bU331 0.0004(4) 0.0002(4) Sm2bU121 0.0001(3) -0.0005(3) Sm2bU131 -0.0003(3) 0.0003(4) Sm2bU231 0.0004(3) -0.0006(3) Sm2bU112 0.0002(4) -0.0009(4) Sm2bU222 -0.0014(4) -0.0003(4) Sm2bU332 -0.0011(4) 0.0012(4) Sm2bU122 -0.0013(3) 0.0007(3) Sm2bU132 -0.0006(3) -0.0002(3) Sm2bU232 -0.0032(3) 0.0015(4) Sm2bU113 0.0011(4) 0.0018(4) Sm2bU223 0.0004(4) 0.0008(4) Sm2bU333 0.0003(4) -0.0009(4) Sm2bU123 0.0006(3) 0.0003(3) Sm2bU133 0.0005(3) -0.0005(3) Sm2bU233 -0.0020(4) -0.0027(3) Sm2bU114 -0.0003(7) 0.0007(7) Sm2bU224 -0.0005(6) 0.0005(6) Sm2bU334 0.0000(7) -0.0003(7) Sm2bU124 0.0006(5) 0.0001(5) Sm2bU134 0.0002(6) -0.0006(6) Sm2bU234 -0.0009(5) 0.0001(5) Te1aU111 -0.0011(5) 0.0005(5) Te1aU221 0.0012(4) 0.0003(4) Te1aU331 -0.0002(5) 0.0006(5) Te1aU121 0.0003(4) 0.0002(4) Te1aU131 -0.0004(4) 0.0006(4) Te1aU231 0.0001(4) 0.0000(4) Te1aU112 0.0007(5) 0.0010(5) Te1aU222 -0.0005(5) 0.0007(5) Te1aU332 0.0003(5) 0.0001(5) Te1aU122 0.0001(3) 0.0001(3) Te1aU132 -0.0003(4) -0.0003(4) Te1aU232 0.0021(4) 0.0009(4) Te1aU113 -0.0003(5) -0.0001(5) Te1aU223 0.0005(4) 0.0009(4) Te1aU333 -0.0003(5) -0.0005(5) Te1aU123 0.0007(3) 0.0000(3) Te1aU133 -0.0001(4) 0.0003(4) Te1aU233 0.0012(4) 0.0010(4) Te1aU114 0.0012(9) -0.0003(9) Te1aU224 -0.0004(8) -0.0013(7) Te1aU334 0.0011(9) -0.0003(8) Te1aU124 -0.0012(6) -0.0012(6) Te1aU134 -0.0011(7) -0.0012(7) Te1aU234 0.0004(6) 0.0003(6) Te1bU111 -0.0012(5) -0.0006(5) Te1bU221 0.0000(5) -0.0003(4) Te1bU331 0.0004(5) -0.0006(5) Te1bU121 0.0000(4) -0.0004(4) Te1bU131 -0.0004(4) -0.0002(4) Te1bU231 -0.0005(4) 0.0000(4) Te1bU112 -0.0009(5) 0.0007(5) Te1bU222 -0.0007(5) -0.0011(5) Te1bU332 -0.0001(5) 0.0011(5) Te1bU122 0.0001(3) 0.0006(3) Te1bU132 -0.0006(4) 0.0000(4) Te1bU232 -0.0007(4) 0.0012(4) Te1bU113 0.0012(5) 0.0005(5) Te1bU223 0.0006(4) -0.0002(5) Te1bU333 -0.0012(5) -0.0003(5) Te1bU123 -0.0004(3) -0.0001(3) Te1bU133 -0.0002(4) 0.0000(4) Te1bU233 -0.0017(4) -0.0005(4) Te1bU114 -0.0003(9) -0.0004(9) Te1bU224 -0.0017(7) -0.0007(8) Te1bU334 -0.0013(8) 0.0013(8) Te1bU124 0.0007(6) 0.0012(6) Te1bU134 -0.0012(7) 0.0010(7) Te1bU234 -0.0011(6) 0.0006(6) Te2aU111 -0.0007(5) -0.0007(5) Te2aU221 0.0014(4) -0.0003(5) Te2aU331 0.0002(5) 0.0007(5) Te2aU121 -0.0006(4) 0.0003(4) Te2aU131 0.0005(4) 0.0003(4) Te2aU231 0.0001(4) -0.0014(4) Te2aU112 -0.0010(5) -0.0011(5) Te2aU222 0.0000(5) -0.0013(5) Te2aU332 0.0009(5) 0.0009(5) Te2aU122 -0.0008(4) 0.0014(3) Te2aU132 -0.0009(4) -0.0002(4) Te2aU232 -0.0001(4) 0.0007(4) Te2aU113 0.0002(5) -0.0023(5) Te2aU223 -0.0005(5) 0.0000(5) Te2aU333 -0.0006(5) 0.0014(5) Te2aU123 -0.0003(3) 0.0005(3) Te2aU133 -0.0003(4) 0.0007(4) Te2aU233 0.0001(4) -0.0006(4) Te2aU114 -0.0002(9) 0.0018(10) Te2aU224 -0.0016(8) -0.0011(8) Te2aU334 0.0017(9) -0.0019(9) Te2aU124 -0.0002(6) 0.0000(7) Te2aU134 0.0012(7) -0.0006(7) Te2aU234 -0.0001(6) 0.0007(6) Te2bU111 -0.0003(5) 0.0015(6) Te2bU221 0.0013(5) -0.0012(5) Te2bU331 -0.0004(5) -0.0002(5) Te2bU121 -0.0011(4) -0.0001(4) Te2bU131 -0.0001(4) 0.0001(4) Te2bU231 0.0005(4) 0.0004(4) Te2bU112 0.0001(5) -0.0011(5) Te2bU222 -0.0008(5) -0.0003(5) Te2bU332 -0.0016(5) 0.0008(5) Te2bU122 -0.0006(3) 0.0000(3) Te2bU132 0.0002(4) -0.0001(4) Te2bU232 0.0016(4) -0.0002(4) Te2bU113 0.0021(5) -0.0031(5) Te2bU223 0.0004(5) -0.0034(5) Te2bU333 0.0013(5) 0.0018(5) Te2bU123 -0.0016(4) 0.0002(4) Te2bU133 0.0001(4) -0.0003(4) Te2bU233 -0.0008(4) 0.0007(4) Te2bU114 0.0004(9) -0.0013(9) Te2bU224 0.0006(8) 0.0026(8) Te2bU334 0.0000(8) 0.0006(8) Te2bU124 -0.0019(6) 0.0004(7) Te2bU134 0.0009(7) -0.0014(7) Te2bU234 -0.0013(6) 0.0002(7) Te3aU111 0.0061(14) -0.0146(14) Te3aU221 -0.0072(12) 0.0012(15) Te3aU331 0.0105(9) 0.0125(12) Te3aU121 -0.0057(8) 0.0001(11) Te3aU131 0.0011(7) 0.0008(9) Te3aU231 -0.0030(7) 0.0004(9) Te3aU112 -0.0040(12) 0.0086(13) Te3aU222 -0.0082(13) -0.0131(13) Te3aU332 -0.0001(9) 0.0062(9) Te3aU122 -0.0157(8) -0.0013(12) Te3aU132 0.0010(7) 0.0005(8) Te3aU232 -0.0004(7) 0.0017(7) Te3aU113 0.0084(13) -0.0006(13) Te3aU223 -0.0094(12) -0.0112(13) Te3aU333 0.0089(9) -0.0018(10) Te3aU123 -0.0045(13) 0.0181(8) Te3aU133 0.0028(8) -0.0012(8) Te3aU233 -0.0004(7) 0.0008(7) Te3aU114 -0.0017(18) -0.001(2) Te3aU224 0.0009(17) -0.0019(18) Te3aU334 0.0027(16) 0.0059(13) Te3aU124 -0.0073(13) 0.0040(14) Te3aU134 0.0013(11) 0.0006(11) Te3aU234 0.0003(11) -0.0036(11) Te3bU111 0.0028(8) 0.0060(10) Te3bU221 0.0094(8) 0.0037(11) Te3bU331 0.0024(6) -0.0026(8) Te3bU121 -0.0045(6) 0.0003(8) Te3bU131 -0.0002(6) -0.0004(7) Te3bU231 -0.0015(6) 0.0049(7) Te3bU112 0.0100(8) -0.0017(11) Te3bU222 0.0064(13) -0.0195(9) Te3bU332 0.0014(6) 0.0028(7) Te3bU122 -0.0149(6) -0.0031(10) Te3bU132 -0.0016(5) -0.0010(6) Te3bU232 -0.0001(6) -0.0020(6) Te3bU113 0.0056(11) -0.0104(8) Te3bU223 0.0219(8) 0.0038(15) Te3bU333 -0.0030(7) 0.0001(7) Te3bU123 -0.0030(9) -0.0123(7) Te3bU133 0.0000(6) -0.0024(6) Te3bU233 0.0005(5) 0.0016(6) Te3bU114 0.0039(13) 0.0017(14) Te3bU224 0.0024(11) 0.0035(12) Te3bU334 -0.0001(13) -0.0051(9) Te3bU124 0.0008(9) -0.0015(10) Te3bU134 -0.0005(10) -0.0027(9) Te3bU234 -0.0018(9) 0.0016(9) Te4aU111 0.0037(9) -0.0007(6) Te4aU221 0.0010(6) -0.0013(5) Te4aU331 -0.0014(6) -0.0005(6) Te4aU121 0.0035(5) -0.0008(4) Te4aU131 -0.0003(6) 0.0002(5) Te4aU231 0.0006(5) 0.0001(4) Te4aU112 0.0003(7) 0.0010(7) Te4aU222 0.0001(6) 0.0008(6) Te4aU332 0.0002(6) 0.0003(6) Te4aU122 0.0006(5) -0.0002(4) Te4aU132 -0.0001(5) -0.0004(5) Te4aU232 0.0001(4) 0.0004(4) Te4aU113 -0.0009(7) -0.0018(6) Te4aU223 0.0006(6) -0.0005(6) Te4aU333 0.0000(6) 0.0022(6) Te4aU123 0.0004(5) 0.0013(5) Te4aU133 0.0004(5) 0.0001(5) Te4aU233 0.0005(4) 0.0004(4) Te4aU114 -0.0010(9) -0.0012(10) Te4aU224 -0.0002(8) -0.0006(7) Te4aU334 0.0004(9) -0.0008(8) Te4aU124 0.0011(7) 0.0003(7) Te4aU134 -0.0017(7) 0.0007(8) Te4aU234 0.0007(7) 0.0005(7) Te4bU111 0.0021(7) 0.0001(7) Te4bU221 0.0027(5) -0.0016(6) Te4bU331 0.0002(6) 0.0010(6) Te4bU121 0.0018(5) -0.0024(4) Te4bU131 0.0006(5) -0.0003(5) Te4bU231 -0.0001(4) -0.0009(5) Te4bU112 0.0002(7) -0.0005(7) Te4bU222 0.0010(6) -0.0010(6) Te4bU332 0.0002(6) 0.0010(5) Te4bU122 0.0009(4) -0.0010(5) Te4bU132 -0.0010(4) -0.0006(5) Te4bU232 0.0009(4) -0.0007(4) Te4bU113 0.0008(7) 0.0026(6) Te4bU223 -0.0011(6) -0.0014(6) Te4bU333 -0.0013(6) 0.0010(6) Te4bU123 0.0002(5) -0.0009(5) Te4bU133 -0.0003(5) -0.0004(5) Te4bU233 -0.0006(4) 0.0002(4) Te4bU114 -0.0015(10) 0.0019(10) Te4bU224 0.0024(9) 0.0028(8) Te4bU334 -0.0006(8) 0.0010(10) Te4bU124 -0.0004(7) -0.0002(7) Te4bU134 -0.0008(7) -0.0014(8) Te4bU234 0.0003(8) 0.0027(7) Te5aU111 -0.0065(8) 0.0001(6) Te5aU221 0.0011(6) -0.0006(5) Te5aU331 -0.0003(6) -0.0007(6) Te5aU121 -0.0034(5) 0.0006(4) Te5aU131 -0.0005(6) 0.0007(5) Te5aU231 0.0014(5) -0.0018(4) Te5aU112 -0.0007(7) -0.0026(7) Te5aU222 0.0001(6) -0.0008(6) Te5aU332 0.0001(6) -0.0004(6) Te5aU122 -0.0004(5) -0.0002(4) Te5aU132 0.0007(5) 0.0006(5) Te5aU232 0.0002(4) 0.0002(4) Te5aU113 -0.0003(7) -0.0018(6) Te5aU223 0.0012(6) 0.0003(6) Te5aU333 -0.0001(6) 0.0014(6) Te5aU123 -0.0004(5) 0.0010(5) Te5aU133 0.0006(5) 0.0001(5) Te5aU233 0.0005(4) 0.0002(4) Te5aU114 0.0003(10) -0.0022(10) Te5aU224 0.0030(8) -0.0003(9) Te5aU334 0.0000(9) -0.0011(8) Te5aU124 -0.0008(7) 0.0006(7) Te5aU134 -0.0037(7) -0.0007(9) Te5aU234 -0.0008(7) 0.0007(7) Te5bU111 -0.0071(8) 0.0042(7) Te5bU221 0.0020(6) -0.0022(6) Te5bU331 0.0019(6) 0.0007(6) Te5bU121 -0.0024(5) 0.0028(5) Te5bU131 -0.0002(5) 0.0000(5) Te5bU231 0.0010(4) 0.0007(5) Te5bU112 -0.0004(7) 0.0005(7) Te5bU222 -0.0008(6) -0.0002(6) Te5bU332 0.0001(6) -0.0013(6) Te5bU122 -0.0008(4) 0.0004(5) Te5bU132 0.0009(5) 0.0005(5) Te5bU232 -0.0003(4) 0.0008(4) Te5bU113 0.0006(7) 0.0016(6) Te5bU223 -0.0017(6) -0.0006(6) Te5bU333 -0.0008(6) 0.0011(6) Te5bU123 0.0004(5) -0.0007(5) Te5bU133 0.0000(5) -0.0005(5) Te5bU233 -0.0008(4) -0.0006(4) Te5bU114 -0.0016(10) 0.0008(10) Te5bU224 0.0023(9) -0.0018(9) Te5bU334 0.0018(8) -0.0012(10) Te5bU124 -0.0006(7) 0.0009(7) Te5bU134 -0.0014(7) -0.0008(8) Te5bU234 0.0003(7) 0.0017(7) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Sm1a Te1b . 1_556 3.211(7) 3.192(7) 3.230(7) yes Sm1a Te1b . 1_566 3.205(7) 3.188(7) 3.220(7) yes Sm1a Te1b . 1_656 3.222(7) 3.195(7) 3.243(7) yes Sm1a Te1b . 1_666 3.216(7) 3.193(7) 3.236(7) yes Sm1a Te2a . . 3.257(8) 3.247(8) 3.267(8) yes Sm1a Te4a . 1_545 3.296(8) 3.286(8) 3.310(8) yes Sm1a Te4a . . 3.292(8) 3.275(8) 3.310(8) yes Sm1a Te5a . 1_455 3.280(8) 3.236(8) 3.319(8) yes Sm1a Te5a . . 3.294(9) 3.255(9) 3.338(9) yes Sm1b Te1a . 1_444 3.200(7) 3.174(7) 3.221(7) yes Sm1b Te1a . 1_454 3.194(7) 3.178(7) 3.222(7) yes Sm1b Te1a . 1_544 3.212(7) 3.189(7) 3.240(7) yes Sm1b Te1a . 1_554 3.206(7) 3.181(7) 3.230(7) yes Sm1b Te2b . . 3.246(8) 3.231(8) 3.264(8) yes Sm1b Te4b . . 3.328(8) 3.316(8) 3.342(8) yes Sm1b Te4b . 1_565 3.319(8) 3.303(8) 3.334(8) yes Sm1b Te5b . . 3.306(9) 3.254(9) 3.351(9) yes Sm1b Te5b . 1_655 3.325(9) 3.276(8) 3.374(8) yes Sm2a Te1a . . 3.199(8) 3.166(8) 3.234(8) yes Sm2a Te2b . 1_556 3.190(8) 3.170(8) 3.212(8) yes Sm2a Te2b . 1_566 3.181(8) 3.158(8) 3.209(8) yes Sm2a Te2b . 1_656 3.200(7) 3.159(7) 3.231(7) yes Sm2a Te2b . 1_666 3.191(7) 3.174(7) 3.208(7) yes Sm2a Te3a . 1_545 3.258(14) 3.114(13) 3.362(14) yes Sm2a Te3a . . 3.316(14) 3.208(13) 3.445(14) yes Sm2a Te3b . 1_566 3.282(10) 3.215(9) 3.354(9) yes Sm2a Te3b . 1_666 3.289(11) 3.225(11) 3.368(11) yes Sm2b Te1b . . 3.180(8) 3.154(8) 3.200(8) yes Sm2b Te2a . 1_444 3.190(7) 3.163(7) 3.215(7) yes Sm2b Te2a . 1_454 3.187(7) 3.175(7) 3.198(7) yes Sm2b Te2a . 1_544 3.196(8) 3.177(8) 3.216(8) yes Sm2b Te2a . 1_554 3.193(8) 3.168(8) 3.217(8) yes Sm2b Te3a . 1_444 3.273(14) 3.180(12) 3.387(12) yes Sm2b Te3a . 1_544 3.289(13) 3.178(11) 3.403(11) yes Sm2b Te3b . . 3.248(11) 3.164(11) 3.323(11) yes Sm2b Te3b . 1_565 3.305(11) 3.226(10) 3.395(11) yes Te3a Te3b . 1_566 3.083(19) 2.833(18) 3.351(19) yes Te3a Te3b . 1_576 3.069(19) 2.836(18) 3.302(18) yes Te3a Te3b . 1_666 3.074(19) 2.823(18) 3.323(18) yes Te3a Te3b . 1_676 3.068(19) 2.805(19) 3.332(18) yes Te4a Te5a . 1_455 3.075(10) 2.952(10) 3.196(10) yes Te4a Te5a . 1_465 3.081(10) 2.973(10) 3.208(10) yes Te4a Te5a . . 3.060(10) 2.933(10) 3.187(10) yes Te4a Te5a . 1_565 3.074(10) 2.943(10) 3.197(10) yes Te4b Te5b . 1_545 3.068(10) 2.957(10) 3.184(10) yes Te4b Te5b . . 3.089(10) 2.970(10) 3.207(10) yes Te4b Te5b . 1_645 3.060(10) 2.940(10) 3.181(10) yes Te4b Te5b . 1_655 3.072(10) 2.965(10) 3.190(11) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Te1b Sm1a Te1b 1_556 . 1_566 85.35(19) 84.67(18) 85.99(19) yes Te1b Sm1a Te1b 1_556 . 1_656 84.84(17) 84.67(17) 85.03(17) yes Te1b Sm1a Te1b 1_556 . 1_666 145.9(2) 145.4(2) 146.3(2) yes Te1b Sm1a Te2a 1_556 . . 73.00(18) 72.38(17) 73.53(18) yes Te1b Sm1a Te4a 1_556 . 1_545 77.2(2) 75.5(2) 78.8(2) yes Te1b Sm1a Te4a 1_556 . . 132.3(2) 129.7(2) 134.5(2) yes Te1b Sm1a Te5a 1_556 . 1_455 77.23(19) 76.70(19) 77.67(19) yes Te1b Sm1a Te5a 1_556 . . 131.8(2) 131.3(2) 132.4(2) yes Te1b Sm1a Te1b 1_566 . 1_556 85.35(19) 84.67(18) 85.99(19) yes Te1b Sm1a Te1b 1_566 . 1_656 145.8(2) 145.3(2) 146.5(2) yes Te1b Sm1a Te1b 1_566 . 1_666 85.04(17) 84.72(17) 85.24(17) yes Te1b Sm1a Te2a 1_566 . . 73.07(18) 72.60(17) 73.87(18) yes Te1b Sm1a Te4a 1_566 . 1_545 132.4(2) 130.1(2) 134.7(2) yes Te1b Sm1a Te4a 1_566 . . 77.2(2) 75.8(2) 78.8(2) yes Te1b Sm1a Te5a 1_566 . 1_455 77.11(19) 76.43(19) 77.85(19) yes Te1b Sm1a Te5a 1_566 . . 131.8(2) 130.9(2) 132.6(2) yes Te1b Sm1a Te1b 1_656 . 1_556 84.84(17) 84.67(17) 85.03(17) yes Te1b Sm1a Te1b 1_656 . 1_566 145.8(2) 145.3(2) 146.5(2) yes Te1b Sm1a Te1b 1_656 . 1_666 84.99(18) 84.43(17) 85.57(17) yes Te1b Sm1a Te2a 1_656 . . 72.77(17) 72.32(17) 73.34(17) yes Te1b Sm1a Te4a 1_656 . 1_545 76.6(2) 75.1(2) 78.2(2) yes Te1b Sm1a Te4a 1_656 . . 131.4(3) 129.2(3) 133.8(3) yes Te1b Sm1a Te5a 1_656 . 1_455 131.8(2) 131.0(2) 132.5(2) yes Te1b Sm1a Te5a 1_656 . . 76.89(19) 76.25(19) 77.4(2) yes Te1b Sm1a Te1b 1_666 . 1_556 145.9(2) 145.4(2) 146.3(2) yes Te1b Sm1a Te1b 1_666 . 1_566 85.04(17) 84.72(17) 85.24(17) yes Te1b Sm1a Te1b 1_666 . 1_656 84.99(18) 84.43(17) 85.57(17) yes Te1b Sm1a Te2a 1_666 . . 72.85(17) 72.46(17) 73.22(18) yes Te1b Sm1a Te4a 1_666 . 1_545 131.3(3) 128.9(3) 133.6(3) yes Te1b Sm1a Te4a 1_666 . . 76.8(2) 74.9(2) 78.4(2) yes Te1b Sm1a Te5a 1_666 . 1_455 131.7(2) 131.3(2) 132.3(2) yes Te1b Sm1a Te5a 1_666 . . 76.75(19) 76.29(19) 77.30(19) yes Te2a Sm1a Te4a . . 1_545 138.5(2) 138.2(2) 138.9(2) yes Te2a Sm1a Te4a . . . 138.8(2) 138.4(2) 139.0(2) yes Te2a Sm1a Te5a . . 1_455 139.0(2) 138.4(2) 139.5(2) yes Te2a Sm1a Te5a . . . 138.4(2) 137.9(2) 139.0(2) yes Te4a Sm1a Te4a 1_545 . . 82.63(19) 82.24(19) 82.97(19) yes Te4a Sm1a Te5a 1_545 . 1_455 56.04(19) 54.00(18) 58.12(18) yes Te4a Sm1a Te5a 1_545 . . 55.4(2) 53.23(18) 57.76(19) yes Te4a Sm1a Te4a . . 1_545 82.63(19) 82.24(19) 82.97(19) yes Te4a Sm1a Te5a . . 1_455 55.8(2) 53.69(18) 57.80(18) yes Te4a Sm1a Te5a . . . 55.4(2) 53.00(18) 57.70(19) yes Te5a Sm1a Te5a 1_455 . . 82.6(2) 82.5(2) 82.7(2) yes Te5a Sm1a Te5a . . 1_455 82.6(2) 82.5(2) 82.7(2) yes Te1a Sm1b Te1a 1_444 . 1_454 85.69(18) 84.94(18) 86.46(18) yes Te1a Sm1b Te1a 1_444 . 1_544 85.17(18) 84.98(18) 85.33(18) yes Te1a Sm1b Te1a 1_444 . 1_554 147.0(2) 146.4(2) 147.6(2) yes Te1a Sm1b Te2b 1_444 . . 73.54(18) 73.09(18) 74.15(18) yes Te1a Sm1b Te4b 1_444 . . 76.91(19) 75.29(19) 78.30(19) yes Te1a Sm1b Te4b 1_444 . 1_565 131.7(2) 129.5(2) 133.7(2) yes Te1a Sm1b Te5b 1_444 . . 77.1(2) 76.42(19) 77.8(2) yes Te1a Sm1b Te5b 1_444 . 1_655 131.2(2) 130.5(2) 132.0(2) yes Te1a Sm1b Te1a 1_454 . 1_444 85.69(18) 84.94(18) 86.46(18) yes Te1a Sm1b Te1a 1_454 . 1_544 147.0(2) 146.5(2) 147.5(2) yes Te1a Sm1b Te1a 1_454 . 1_554 85.36(18) 85.23(18) 85.52(18) yes Te1a Sm1b Te2b 1_454 . . 73.71(18) 73.16(17) 74.15(18) yes Te1a Sm1b Te4b 1_454 . . 131.7(2) 129.7(2) 133.8(2) yes Te1a Sm1b Te4b 1_454 . 1_565 77.15(19) 75.59(19) 78.67(19) yes Te1a Sm1b Te5b 1_454 . . 76.9(2) 76.17(19) 77.5(2) yes Te1a Sm1b Te5b 1_454 . 1_655 131.1(2) 130.5(2) 131.8(2) yes Te1a Sm1b Te1a 1_544 . 1_444 85.17(18) 84.98(18) 85.33(18) yes Te1a Sm1b Te1a 1_544 . 1_454 147.0(2) 146.5(2) 147.5(2) yes Te1a Sm1b Te1a 1_544 . 1_554 85.30(19) 84.60(19) 85.90(19) yes Te1a Sm1b Te2b 1_544 . . 73.32(18) 72.66(18) 73.72(18) yes Te1a Sm1b Te4b 1_544 . . 76.33(19) 75.05(20) 77.9(2) yes Te1a Sm1b Te4b 1_544 . 1_565 130.7(2) 128.6(2) 132.9(2) yes Te1a Sm1b Te5b 1_544 . . 131.1(2) 130.3(2) 131.8(2) yes Te1a Sm1b Te5b 1_544 . 1_655 76.63(19) 75.92(19) 77.23(19) yes Te1a Sm1b Te1a 1_554 . 1_444 147.0(2) 146.4(2) 147.6(2) yes Te1a Sm1b Te1a 1_554 . 1_454 85.36(18) 85.23(18) 85.52(18) yes Te1a Sm1b Te1a 1_554 . 1_544 85.30(19) 84.60(19) 85.90(19) yes Te1a Sm1b Te2b 1_554 . . 73.49(18) 73.06(17) 73.81(18) yes Te1a Sm1b Te4b 1_554 . . 130.7(2) 128.7(2) 132.9(2) yes Te1a Sm1b Te4b 1_554 . 1_565 76.5(2) 75.23(19) 78.0(2) yes Te1a Sm1b Te5b 1_554 . . 131.1(2) 130.4(2) 131.7(2) yes Te1a Sm1b Te5b 1_554 . 1_655 76.50(19) 75.90(19) 77.12(19) yes Te2b Sm1b Te4b . . . 138.9(2) 138.5(2) 139.3(2) yes Te2b Sm1b Te4b . . 1_565 139.3(2) 139.1(2) 139.6(2) yes Te2b Sm1b Te5b . . . 139.5(2) 138.7(2) 140.3(2) yes Te2b Sm1b Te5b . . 1_655 138.7(2) 138.0(2) 139.5(2) yes Te4b Sm1b Te4b . . 1_565 81.74(19) 81.42(19) 82.15(19) yes Te4b Sm1b Te5b . . . 55.50(19) 53.47(19) 57.5(2) yes Te4b Sm1b Te5b . . 1_655 55.00(19) 53.19(19) 57.04(19) yes Te4b Sm1b Te4b 1_565 . . 81.74(19) 81.42(19) 82.15(19) yes Te4b Sm1b Te5b 1_565 . . 55.29(19) 53.29(19) 57.09(19) yes Te4b Sm1b Te5b 1_565 . 1_655 54.74(19) 52.88(18) 56.90(19) yes Te5b Sm1b Te5b . . 1_655 81.7(2) 81.5(2) 81.9(2) yes Te5b Sm1b Te5b 1_655 . . 81.7(2) 81.5(2) 81.9(2) yes Te1a Sm2a Te2b . . 1_556 74.34(19) 73.67(19) 75.04(19) yes Te1a Sm2a Te2b . . 1_566 74.36(19) 73.61(18) 74.98(19) yes Te1a Sm2a Te2b . . 1_656 74.27(19) 73.42(18) 75.14(19) yes Te1a Sm2a Te2b . . 1_666 74.29(19) 73.44(18) 75.21(19) yes Te1a Sm2a Te3a . . 1_545 139.0(3) 136.4(3) 142.6(3) yes Te1a Sm2a Te3a . . . 138.0(3) 134.3(3) 141.0(3) yes Te1a Sm2a Te3b . . 1_566 138.8(3) 136.6(3) 141.1(3) yes Te1a Sm2a Te3b . . 1_666 138.4(2) 136.1(2) 141.1(2) yes Te2b Sm2a Te2b 1_556 . 1_566 86.1(2) 85.63(19) 86.5(2) yes Te2b Sm2a Te2b 1_556 . 1_656 85.56(19) 85.04(18) 86.13(19) yes Te2b Sm2a Te2b 1_556 . 1_666 148.6(2) 147.1(2) 150.2(2) yes Te2b Sm2a Te3a 1_556 . 1_545 76.0(3) 72.8(3) 79.2(3) yes Te2b Sm2a Te3a 1_556 . . 131.3(3) 127.7(3) 134.6(3) yes Te2b Sm2a Te3b 1_556 . 1_566 76.3(2) 74.4(2) 78.9(2) yes Te2b Sm2a Te3b 1_556 . 1_666 131.3(3) 128.4(3) 133.9(3) yes Te2b Sm2a Te2b 1_566 . 1_556 86.1(2) 85.63(19) 86.5(2) yes Te2b Sm2a Te2b 1_566 . 1_656 148.6(3) 147.2(2) 150.1(2) yes Te2b Sm2a Te2b 1_566 . 1_666 85.83(19) 85.34(19) 86.38(19) yes Te2b Sm2a Te3a 1_566 . 1_545 130.7(3) 127.4(3) 134.1(3) yes Te2b Sm2a Te3a 1_566 . . 75.3(3) 73.1(3) 78.0(3) yes Te2b Sm2a Te3b 1_566 . 1_566 75.4(2) 73.5(2) 77.4(2) yes Te2b Sm2a Te3b 1_566 . 1_666 130.1(3) 127.7(3) 132.3(3) yes Te2b Sm2a Te2b 1_656 . 1_556 85.56(19) 85.04(18) 86.13(19) yes Te2b Sm2a Te2b 1_656 . 1_566 148.6(2) 147.2(2) 150.1(2) yes Te2b Sm2a Te2b 1_656 . 1_666 85.76(18) 85.28(18) 86.20(18) yes Te2b Sm2a Te3a 1_656 . 1_545 75.9(3) 73.3(3) 78.1(3) yes Te2b Sm2a Te3a 1_656 . . 130.9(3) 127.6(3) 133.9(3) yes Te2b Sm2a Te3b 1_656 . 1_566 131.2(3) 128.2(3) 133.9(3) yes Te2b Sm2a Te3b 1_656 . 1_666 76.1(2) 74.4(2) 78.2(2) yes Te2b Sm2a Te2b 1_666 . 1_556 148.6(2) 147.1(2) 150.2(2) yes Te2b Sm2a Te2b 1_666 . 1_566 85.83(19) 85.34(19) 86.38(19) yes Te2b Sm2a Te2b 1_666 . 1_656 85.76(18) 85.28(18) 86.20(18) yes Te2b Sm2a Te3a 1_666 . 1_545 130.4(3) 126.5(3) 134.3(3) yes Te2b Sm2a Te3a 1_666 . . 75.2(3) 72.2(3) 78.3(3) yes Te2b Sm2a Te3b 1_666 . 1_566 130.2(3) 127.0(3) 132.8(3) yes Te2b Sm2a Te3b 1_666 . 1_666 75.1(2) 73.3(2) 77.0(2) yes Te3a Sm2a Te3a 1_545 . . 83.1(3) 76.6(3) 88.4(3) yes Te3a Sm2a Te3b 1_545 . 1_566 56.0(3) 52.1(3) 60.9(3) yes Te3a Sm2a Te3b 1_545 . 1_666 56.1(3) 51.9(3) 61.0(3) yes Te3a Sm2a Te3a . . 1_545 83.1(3) 76.6(3) 88.4(3) yes Te3a Sm2a Te3b . . 1_566 55.7(3) 51.3(3) 59.5(3) yes Te3a Sm2a Te3b . . 1_666 55.5(3) 50.9(3) 58.9(3) yes Te3b Sm2a Te3b 1_566 . 1_666 82.8(3) 78.0(3) 87.1(3) yes Te3b Sm2a Te3b 1_666 . 1_566 82.8(3) 78.0(3) 87.1(2) yes Te1b Sm2b Te2a . . 1_444 74.23(18) 73.57(18) 74.98(18) yes Te1b Sm2b Te2a . . 1_454 74.26(18) 73.66(18) 74.76(18) yes Te1b Sm2b Te2a . . 1_544 74.22(18) 73.50(18) 75.23(19) yes Te1b Sm2b Te2a . . 1_554 74.25(19) 73.53(18) 74.98(19) yes Te1b Sm2b Te3a . . 1_444 138.7(3) 135.9(3) 141.6(3) yes Te1b Sm2b Te3a . . 1_544 138.3(3) 135.8(3) 141.4(3) yes Te1b Sm2b Te3b . . . 139.0(2) 136.9(2) 141.9(2) yes Te1b Sm2b Te3b . . 1_565 137.9(2) 135.7(2) 139.9(2) yes Te2a Sm2b Te2a 1_444 . 1_454 86.00(18) 85.55(18) 86.55(18) yes Te2a Sm2b Te2a 1_444 . 1_544 85.61(18) 85.12(18) 86.01(18) yes Te2a Sm2b Te2a 1_444 . 1_554 148.5(2) 147.2(2) 149.9(2) yes Te2a Sm2b Te3a 1_444 . 1_444 76.5(3) 73.5(3) 80.2(3) yes Te2a Sm2b Te3a 1_444 . 1_544 131.6(3) 127.9(3) 135.8(3) yes Te2a Sm2b Te3b 1_444 . . 76.1(2) 73.9(2) 78.2(2) yes Te2a Sm2b Te3b 1_444 . 1_565 131.4(3) 129.0(3) 133.6(3) yes Te2a Sm2b Te2a 1_454 . 1_444 86.00(18) 85.55(18) 86.55(18) yes Te2a Sm2b Te2a 1_454 . 1_544 148.5(2) 147.2(2) 150.0(2) yes Te2a Sm2b Te2a 1_454 . 1_554 85.69(18) 85.35(18) 86.06(18) yes Te2a Sm2b Te3a 1_454 . 1_444 75.3(3) 72.6(3) 77.7(3) yes Te2a Sm2b Te3a 1_454 . 1_544 130.1(3) 126.3(3) 132.8(3) yes Te2a Sm2b Te3b 1_454 . . 130.8(3) 128.7(3) 133.5(3) yes Te2a Sm2b Te3b 1_454 . 1_565 75.4(2) 73.7(2) 77.5(2) yes Te2a Sm2b Te2a 1_544 . 1_444 85.61(18) 85.12(18) 86.01(18) yes Te2a Sm2b Te2a 1_544 . 1_454 148.5(2) 147.2(2) 150.0(2) yes Te2a Sm2b Te2a 1_544 . 1_554 85.77(19) 85.15(19) 86.5(2) yes Te2a Sm2b Te3a 1_544 . 1_444 131.5(3) 128.0(3) 135.7(3) yes Te2a Sm2b Te3a 1_544 . 1_544 76.2(3) 73.8(3) 79.2(3) yes Te2a Sm2b Te3b 1_544 . . 75.9(2) 73.7(2) 77.7(2) yes Te2a Sm2b Te3b 1_544 . 1_565 130.9(3) 128.7(3) 132.9(3) yes Te2a Sm2b Te2a 1_554 . 1_444 148.5(2) 147.2(2) 149.9(2) yes Te2a Sm2b Te2a 1_554 . 1_454 85.69(18) 85.35(18) 86.06(18) yes Te2a Sm2b Te2a 1_554 . 1_544 85.77(19) 85.15(19) 86.5(2) yes Te2a Sm2b Te3a 1_554 . 1_444 130.0(3) 125.6(3) 133.7(3) yes Te2a Sm2b Te3a 1_554 . 1_544 75.0(3) 71.8(3) 78.1(3) yes Te2a Sm2b Te3b 1_554 . . 130.5(3) 127.8(3) 133.2(3) yes Te2a Sm2b Te3b 1_554 . 1_565 75.1(2) 73.5(2) 76.9(2) yes Te3a Sm2b Te3a 1_444 . 1_544 83.0(3) 77.4(3) 87.9(3) yes Te3a Sm2b Te3b 1_444 . . 56.3(3) 52.3(3) 61.4(3) yes Te3a Sm2b Te3b 1_444 . 1_565 55.6(3) 50.7(3) 59.4(3) yes Te3a Sm2b Te3a 1_544 . 1_444 83.0(3) 77.4(3) 87.9(3) yes Te3a Sm2b Te3b 1_544 . . 56.2(3) 51.7(3) 61.7(3) yes Te3a Sm2b Te3b 1_544 . 1_565 55.4(3) 51.1(3) 58.8(3) yes Te3b Sm2b Te3b . . 1_565 83.1(3) 78.2(3) 87.0(3) yes Te3b Sm2b Te3b 1_565 . . 83.1(3) 78.2(3) 87.0(3) yes Sm1b Te1a Sm1b 1_556 . 1_566 85.32(19) 84.80(19) 85.79(19) yes Sm1b Te1a Sm1b 1_556 . 1_656 85.36(17) 85.12(18) 85.58(18) yes Sm1b Te1a Sm1b 1_556 . 1_666 147.0(2) 146.4(2) 147.7(2) yes Sm1b Te1a Sm2a 1_556 . . 106.5(2) 105.9(2) 106.9(2) yes Sm1b Te1a Sm1b 1_566 . 1_556 85.32(19) 84.80(19) 85.79(19) yes Sm1b Te1a Sm1b 1_566 . 1_656 147.0(2) 146.3(2) 147.7(2) yes Sm1b Te1a Sm1b 1_566 . 1_666 85.17(17) 84.95(17) 85.41(17) yes Sm1b Te1a Sm2a 1_566 . . 106.4(2) 105.9(2) 106.8(2) yes Sm1b Te1a Sm1b 1_656 . 1_556 85.36(17) 85.12(18) 85.58(18) yes Sm1b Te1a Sm1b 1_656 . 1_566 147.0(2) 146.3(2) 147.7(2) yes Sm1b Te1a Sm1b 1_656 . 1_666 85.66(18) 85.14(18) 86.22(18) yes Sm1b Te1a Sm2a 1_656 . . 106.6(2) 106.0(2) 107.1(2) yes Sm1b Te1a Sm1b 1_666 . 1_556 147.0(2) 146.4(2) 147.7(2) yes Sm1b Te1a Sm1b 1_666 . 1_566 85.17(17) 84.95(17) 85.41(17) yes Sm1b Te1a Sm1b 1_666 . 1_656 85.66(18) 85.14(18) 86.22(18) yes Sm1b Te1a Sm2a 1_666 . . 106.5(2) 106.0(2) 106.9(2) yes Sm1a Te1b Sm1a 1_444 . 1_454 85.01(18) 84.64(18) 85.49(18) yes Sm1a Te1b Sm1a 1_444 . 1_544 85.04(17) 84.72(17) 85.30(18) yes Sm1a Te1b Sm1a 1_444 . 1_554 145.8(2) 145.3(2) 146.7(2) yes Sm1a Te1b Sm2b 1_444 . . 107.1(2) 106.5(2) 107.5(2) yes Sm1a Te1b Sm1a 1_454 . 1_444 85.01(18) 84.64(18) 85.49(18) yes Sm1a Te1b Sm1a 1_454 . 1_544 145.8(2) 145.0(2) 146.5(2) yes Sm1a Te1b Sm1a 1_454 . 1_554 84.84(17) 84.60(17) 85.10(18) yes Sm1a Te1b Sm2b 1_454 . . 107.0(2) 106.7(2) 107.4(2) yes Sm1a Te1b Sm1a 1_544 . 1_444 85.04(17) 84.72(17) 85.30(18) yes Sm1a Te1b Sm1a 1_544 . 1_454 145.8(2) 145.0(2) 146.5(2) yes Sm1a Te1b Sm1a 1_544 . 1_554 85.32(19) 84.92(19) 85.69(19) yes Sm1a Te1b Sm2b 1_544 . . 107.2(2) 106.5(2) 107.8(2) yes Sm1a Te1b Sm1a 1_554 . 1_444 145.8(2) 145.3(2) 146.7(2) yes Sm1a Te1b Sm1a 1_554 . 1_454 84.84(17) 84.60(17) 85.10(18) yes Sm1a Te1b Sm1a 1_554 . 1_544 85.32(19) 84.92(19) 85.69(19) yes Sm1a Te1b Sm2b 1_554 . . 107.1(2) 106.6(2) 107.4(2) yes Sm1a Te2a Sm2b . . 1_556 105.6(2) 104.8(2) 106.7(2) yes Sm1a Te2a Sm2b . . 1_566 105.5(2) 104.4(2) 106.2(2) yes Sm1a Te2a Sm2b . . 1_656 106.0(2) 104.8(2) 106.9(2) yes Sm1a Te2a Sm2b . . 1_666 105.8(2) 105.3(2) 106.5(2) yes Sm2b Te2a Sm2b 1_556 . 1_566 85.77(19) 85.37(19) 86.19(19) yes Sm2b Te2a Sm2b 1_556 . 1_656 85.71(18) 85.26(18) 86.06(18) yes Sm2b Te2a Sm2b 1_556 . 1_666 148.5(2) 147.4(2) 149.6(2) yes Sm2b Te2a Sm2b 1_566 . 1_556 85.77(19) 85.37(19) 86.19(19) yes Sm2b Te2a Sm2b 1_566 . 1_656 148.5(2) 147.3(2) 149.7(2) yes Sm2b Te2a Sm2b 1_566 . 1_666 85.62(18) 85.28(18) 85.95(18) yes Sm2b Te2a Sm2b 1_656 . 1_556 85.71(18) 85.26(18) 86.06(18) yes Sm2b Te2a Sm2b 1_656 . 1_566 148.5(2) 147.3(2) 149.7(3) yes Sm2b Te2a Sm2b 1_656 . 1_666 86.00(18) 85.80(19) 86.31(19) yes Sm2b Te2a Sm2b 1_666 . 1_556 148.5(2) 147.4(2) 149.6(2) yes Sm2b Te2a Sm2b 1_666 . 1_566 85.62(18) 85.28(18) 85.95(18) yes Sm2b Te2a Sm2b 1_666 . 1_656 86.00(18) 85.80(19) 86.31(18) yes Sm1b Te2b Sm2a . . 1_444 105.6(2) 104.5(2) 106.7(2) yes Sm1b Te2b Sm2a . . 1_454 105.4(2) 104.6(2) 106.2(2) yes Sm1b Te2b Sm2a . . 1_544 106.0(2) 105.1(2) 107.0(2) yes Sm1b Te2b Sm2a . . 1_554 105.7(2) 105.1(2) 106.6(2) yes Sm2a Te2b Sm2a 1_444 . 1_454 85.77(18) 85.54(18) 86.15(18) yes Sm2a Te2b Sm2a 1_444 . 1_544 85.84(18) 85.33(18) 86.21(18) yes Sm2a Te2b Sm2a 1_444 . 1_554 148.7(3) 147.3(3) 150.1(3) yes Sm2a Te2b Sm2a 1_454 . 1_444 85.77(18) 85.54(18) 86.15(18) yes Sm2a Te2b Sm2a 1_454 . 1_544 148.6(3) 147.4(3) 149.9(3) yes Sm2a Te2b Sm2a 1_454 . 1_554 85.57(18) 85.17(18) 85.99(18) yes Sm2a Te2b Sm2a 1_544 . 1_444 85.84(18) 85.33(18) 86.21(18) yes Sm2a Te2b Sm2a 1_544 . 1_454 148.6(3) 147.4(3) 149.9(3) yes Sm2a Te2b Sm2a 1_544 . 1_554 86.1(2) 85.8(2) 86.4(2) yes Sm2a Te2b Sm2a 1_554 . 1_444 148.7(3) 147.3(3) 150.1(3) yes Sm2a Te2b Sm2a 1_554 . 1_454 85.57(18) 85.17(18) 85.99(18) yes Sm2a Te2b Sm2a 1_554 . 1_544 86.1(2) 85.8(2) 86.4(2) yes Sm2a Te3a Sm2a . . 1_565 82.9(3) 81.7(3) 83.7(3) yes Sm2a Te3a Sm2b . . 1_566 122.8(5) 116.0(4) 129.9(5) yes Sm2a Te3a Sm2b . . 1_666 123.2(5) 117.4(5) 128.9(5) yes Sm2a Te3a Te3b . . 1_566 61.6(3) 58.6(3) 64.6(3) yes Sm2a Te3a Te3b . . 1_576 118.2(4) 115.7(4) 121.7(4) yes Sm2a Te3a Te3b . . 1_666 61.8(3) 58.9(3) 64.9(3) yes Sm2a Te3a Te3b . . 1_676 118.4(4) 115.4(3) 121.9(4) yes Sm2a Te3a Sm2a 1_565 . . 82.9(3) 81.7(3) 83.7(3) yes Sm2a Te3a Sm2b 1_565 . 1_566 124.9(5) 119.6(4) 130.5(5) yes Sm2a Te3a Sm2b 1_565 . 1_666 125.4(5) 118.7(4) 132.8(5) yes Sm2a Te3a Te3b 1_565 . 1_566 117.5(4) 113.8(4) 122.0(4) yes Sm2a Te3a Te3b 1_565 . 1_576 62.4(3) 59.0(3) 65.8(4) yes Sm2a Te3a Te3b 1_565 . 1_666 117.8(4) 114.1(3) 121.6(4) yes Sm2a Te3a Te3b 1_565 . 1_676 62.7(3) 58.9(3) 66.5(3) yes Sm2b Te3a Sm2b 1_566 . 1_666 82.8(3) 82.2(3) 84.0(3) yes Sm2b Te3a Te3b 1_566 . 1_566 61.3(3) 57.5(3) 65.3(3) yes Sm2b Te3a Te3b 1_566 . 1_576 62.6(3) 60.2(3) 65.0(3) yes Sm2b Te3a Te3b 1_566 . 1_666 117.1(4) 113.0(4) 120.5(4) yes Sm2b Te3a Te3b 1_566 . 1_676 118.6(4) 114.1(4) 123.5(4) yes Sm2b Te3a Sm2b 1_666 . 1_566 82.8(3) 82.2(3) 84.0(3) yes Sm2b Te3a Te3b 1_666 . 1_566 116.9(4) 112.3(4) 120.5(4) yes Sm2b Te3a Te3b 1_666 . 1_576 118.4(4) 114.6(4) 122.9(4) yes Sm2b Te3a Te3b 1_666 . 1_666 61.5(3) 58.6(3) 64.7(3) yes Sm2b Te3a Te3b 1_666 . 1_676 62.8(3) 59.8(3) 66.4(3) yes Te3b Te3a Te3b 1_566 . 1_576 90.1(5) 87.1(6) 94.3(5) yes Te3b Te3a Te3b 1_566 . 1_666 89.8(5) 86.9(4) 94.8(5) yes Te3b Te3a Te3b 1_566 . 1_676 177.9(6) 175.5(6) 180 yes Te3b Te3a Te3b 1_576 . 1_566 90.1(5) 87.1(6) 94.3(4) yes Te3b Te3a Te3b 1_576 . 1_666 177.7(6) 174.4(6) 180 yes Te3b Te3a Te3b 1_576 . 1_676 90.1(5) 85.8(5) 94.9(5) yes Te3b Te3a Te3b 1_666 . 1_566 89.8(5) 86.9(4) 94.8(5) yes Te3b Te3a Te3b 1_666 . 1_576 177.7(6) 174.4(6) 180 yes Te3b Te3a Te3b 1_666 . 1_676 90.0(5) 86.6(5) 93.7(5) yes Te3b Te3a Te3b 1_676 . 1_566 177.9(6) 175.5(6) 180 yes Te3b Te3a Te3b 1_676 . 1_576 90.1(5) 85.8(5) 94.9(5) yes Te3b Te3a Te3b 1_676 . 1_666 90.0(5) 86.6(5) 93.7(5) yes Sm2a Te3b Sm2a 1_444 . 1_544 82.7(2) 81.5(2) 83.6(2) yes Sm2a Te3b Sm2b 1_444 . 1_545 123.0(4) 118.8(3) 127.8(4) yes Sm2a Te3b Sm2b 1_444 . . 124.9(4) 120.3(3) 128.9(4) yes Sm2a Te3b Te3a 1_444 . 1_434 61.5(3) 58.7(3) 64.4(3) yes Sm2a Te3b Te3a 1_444 . 1_444 62.7(3) 61.0(3) 64.7(3) yes Sm2a Te3b Te3a 1_444 . 1_534 117.2(4) 115.2(4) 119.9(4) yes Sm2a Te3b Te3a 1_444 . 1_544 118.4(4) 114.2(4) 121.5(4) yes Sm2a Te3b Sm2a 1_544 . 1_444 82.7(2) 81.5(2) 83.6(2) yes Sm2a Te3b Sm2b 1_544 . 1_545 123.4(4) 119.5(4) 128.3(4) yes Sm2a Te3b Sm2b 1_544 . . 125.2(4) 120.5(3) 130.2(4) yes Sm2a Te3b Te3a 1_544 . 1_434 117.1(4) 114.7(4) 120.0(4) yes Sm2a Te3b Te3a 1_544 . 1_444 118.2(4) 114.1(4) 121.8(4) yes Sm2a Te3b Te3a 1_544 . 1_534 61.5(3) 58.4(3) 64.6(3) yes Sm2a Te3b Te3a 1_544 . 1_544 62.7(3) 60.9(3) 65.3(3) yes Sm2b Te3b Sm2b 1_545 . . 83.1(2) 82.3(2) 83.9(2) yes Sm2b Te3b Te3a 1_545 . 1_434 61.6(3) 59.8(3) 64.4(3) yes Sm2b Te3b Te3a 1_545 . 1_444 118.3(4) 116.4(4) 120.4(3) yes Sm2b Te3b Te3a 1_545 . 1_534 61.9(3) 60.2(3) 64.4(3) yes Sm2b Te3b Te3a 1_545 . 1_544 118.5(4) 116.8(4) 120.5(4) yes Sm2b Te3b Sm2b . . 1_545 83.1(2) 82.3(2) 83.9(2) yes Sm2b Te3b Te3a . . 1_434 117.6(4) 114.5(3) 120.7(3) yes Sm2b Te3b Te3a . . 1_444 62.3(3) 58.8(3) 65.1(3) yes Sm2b Te3b Te3a . . 1_534 117.8(4) 115.2(3) 121.0(4) yes Sm2b Te3b Te3a . . 1_544 62.6(3) 59.3(3) 65.3(3) yes Te3a Te3b Te3a 1_434 . 1_444 90.2(5) 86.0(5) 93.3(5) yes Te3a Te3b Te3a 1_434 . 1_534 89.9(5) 85.8(5) 95.3(5) yes Te3a Te3b Te3a 1_434 . 1_544 178.2(5) 175.0(6) 180 yes Te3a Te3b Te3a 1_444 . 1_434 90.2(5) 86.0(5) 93.3(5) yes Te3a Te3b Te3a 1_444 . 1_534 178.1(5) 174.9(6) 180 yes Te3a Te3b Te3a 1_444 . 1_544 89.8(5) 86.1(5) 93.0(5) yes Te3a Te3b Te3a 1_534 . 1_434 89.9(5) 85.8(5) 95.3(5) yes Te3a Te3b Te3a 1_534 . 1_444 178.1(5) 174.9(6) 180 yes Te3a Te3b Te3a 1_534 . 1_544 90.0(5) 85.3(5) 93.6(5) yes Te3a Te3b Te3a 1_544 . 1_434 178.2(5) 175.0(6) 180 yes Te3a Te3b Te3a 1_544 . 1_444 89.8(5) 86.1(5) 93.0(5) yes Te3a Te3b Te3a 1_544 . 1_534 90.0(5) 85.3(5) 93.6(5) yes Sm1a Te4a Sm1a . . 1_565 82.60(19) 82.23(19) 82.90(19) yes Sm1a Te4a Te5a . . 1_455 61.9(2) 60.86(19) 62.8(2) yes Sm1a Te4a Te5a . . 1_465 117.5(3) 114.2(3) 120.6(3) yes Sm1a Te4a Te5a . . . 62.3(2) 61.62(19) 63.0(2) yes Sm1a Te4a Te5a . . 1_565 118.1(3) 115.3(2) 121.0(3) yes Sm1a Te4a Sm1a 1_565 . . 82.60(19) 82.23(19) 82.90(19) yes Sm1a Te4a Te5a 1_565 . 1_455 117.4(3) 114.0(3) 120.7(3) yes Sm1a Te4a Te5a 1_565 . 1_465 61.7(2) 60.86(19) 62.6(2) yes Sm1a Te4a Te5a 1_565 . . 118.1(3) 115.2(2) 120.9(3) yes Sm1a Te4a Te5a 1_565 . 1_565 62.2(2) 61.3(2) 63.1(2) yes Te5a Te4a Te5a 1_455 . 1_465 90.0(3) 85.7(3) 94.3(3) yes Te5a Te4a Te5a 1_455 . . 90.0(2) 89.6(2) 90.3(3) yes Te5a Te4a Te5a 1_455 . 1_565 177.6(3) 175.3(3) 180 yes Te5a Te4a Te5a 1_465 . 1_455 90.0(3) 85.7(2) 94.3(3) yes Te5a Te4a Te5a 1_465 . . 177.4(3) 175.6(3) 179.7(3) yes Te5a Te4a Te5a 1_465 . 1_565 89.6(2) 89.0(3) 90.2(3) yes Te5a Te4a Te5a . . 1_455 90.0(2) 89.6(2) 90.3(3) yes Te5a Te4a Te5a . . 1_465 177.4(3) 175.6(3) 179.7(3) yes Te5a Te4a Te5a . . 1_565 90.4(3) 86.4(3) 94.7(3) yes Te5a Te4a Te5a 1_565 . 1_455 177.6(3) 175.3(3) 180 yes Te5a Te4a Te5a 1_565 . 1_465 89.6(2) 89.0(3) 90.2(3) yes Te5a Te4a Te5a 1_565 . . 90.4(3) 86.4(3) 94.7(3) yes Sm1b Te4b Sm1b 1_545 . . 81.72(19) 81.31(18) 82.03(19) yes Sm1b Te4b Te5b 1_545 . 1_545 62.1(2) 61.49(19) 62.8(2) yes Sm1b Te4b Te5b 1_545 . . 117.1(3) 114.5(3) 119.8(3) yes Sm1b Te4b Te5b 1_545 . 1_645 62.7(2) 61.90(19) 63.5(2) yes Sm1b Te4b Te5b 1_545 . 1_655 117.9(3) 115.4(3) 120.5(3) yes Sm1b Te4b Sm1b . . 1_545 81.72(19) 81.31(18) 82.03(19) yes Sm1b Te4b Te5b . . 1_545 117.1(3) 114.5(3) 119.7(3) yes Sm1b Te4b Te5b . . . 61.9(2) 61.20(19) 62.5(2) yes Sm1b Te4b Te5b . . 1_645 117.9(3) 115.5(3) 120.4(3) yes Sm1b Te4b Te5b . . 1_655 62.42(19) 61.82(19) 62.9(2) yes Te5b Te4b Te5b 1_545 . . 90.0(3) 86.3(3) 93.8(3) yes Te5b Te4b Te5b 1_545 . 1_645 90.1(2) 89.7(3) 90.5(3) yes Te5b Te4b Te5b 1_545 . 1_655 177.6(3) 175.5(3) 179.6(3) yes Te5b Te4b Te5b . . 1_545 90.0(3) 86.3(3) 93.8(3) yes Te5b Te4b Te5b . . 1_645 177.8(3) 176.1(3) 180 yes Te5b Te4b Te5b . . 1_655 89.5(3) 89.1(3) 89.9(3) yes Te5b Te4b Te5b 1_645 . 1_545 90.1(2) 89.7(3) 90.5(3) yes Te5b Te4b Te5b 1_645 . . 177.8(3) 176.1(3) 180 yes Te5b Te4b Te5b 1_645 . 1_655 90.4(3) 86.6(3) 94.5(3) yes Te5b Te4b Te5b 1_655 . 1_545 177.6(3) 175.5(3) 179.6(3) yes Te5b Te4b Te5b 1_655 . . 89.5(3) 89.1(3) 89.9(3) yes Te5b Te4b Te5b 1_655 . 1_645 90.4(3) 86.6(3) 94.5(3) yes Sm1a Te5a Sm1a . . 1_655 82.6(2) 82.3(2) 82.9(2) yes Sm1a Te5a Te4a . . 1_545 62.3(2) 60.6(2) 63.9(2) yes Sm1a Te5a Te4a . . . 62.3(2) 60.5(2) 64.2(2) yes Sm1a Te5a Te4a . . 1_645 117.9(3) 116.7(3) 119.1(3) yes Sm1a Te5a Te4a . . 1_655 118.1(3) 116.5(3) 119.4(2) yes Sm1a Te5a Sm1a 1_655 . . 82.6(2) 82.3(2) 82.9(2) yes Sm1a Te5a Te4a 1_655 . 1_545 117.5(3) 116.7(3) 118.3(2) yes Sm1a Te5a Te4a 1_655 . . 117.8(3) 116.7(3) 118.9(2) yes Sm1a Te5a Te4a 1_655 . 1_645 62.3(2) 60.69(19) 64.2(2) yes Sm1a Te5a Te4a 1_655 . 1_655 62.3(2) 60.90(19) 63.9(2) yes Te4a Te5a Te4a 1_545 . . 90.6(3) 86.7(3) 94.1(3) yes Te4a Te5a Te4a 1_545 . 1_645 89.6(3) 89.3(3) 90.1(3) yes Te4a Te5a Te4a 1_545 . 1_655 177.6(3) 175.8(3) 180 yes Te4a Te5a Te4a . . 1_545 90.6(3) 86.7(3) 94.1(3) yes Te4a Te5a Te4a . . 1_645 177.6(3) 176.2(3) 179.8(4) yes Te4a Te5a Te4a . . 1_655 90.0(3) 89.5(3) 90.4(3) yes Te4a Te5a Te4a 1_645 . 1_545 89.6(3) 89.3(2) 90.1(3) yes Te4a Te5a Te4a 1_645 . . 177.6(3) 176.2(3) 179.8(4) yes Te4a Te5a Te4a 1_645 . 1_655 89.8(3) 86.1(3) 93.8(3) yes Te4a Te5a Te4a 1_655 . 1_545 177.6(3) 175.8(3) 179.9(3) yes Te4a Te5a Te4a 1_655 . . 90.0(3) 89.5(3) 90.4(3) yes Te4a Te5a Te4a 1_655 . 1_645 89.8(3) 86.1(3) 93.8(3) yes Sm1b Te5b Sm1b 1_455 . . 81.7(2) 81.37(19) 82.07(19) yes Sm1b Te5b Te4b 1_455 . 1_455 62.6(2) 60.77(19) 64.3(2) yes Sm1b Te5b Te4b 1_455 . 1_465 62.6(2) 60.5(2) 64.3(2) yes Sm1b Te5b Te4b 1_455 . . 117.6(2) 116.8(3) 118.4(3) yes Sm1b Te5b Te4b 1_455 . 1_565 117.9(3) 116.9(2) 118.9(2) yes Sm1b Te5b Sm1b . . 1_455 81.7(2) 81.37(19) 82.07(19) yes Sm1b Te5b Te4b . . 1_455 117.3(3) 116.3(3) 118.1(2) yes Sm1b Te5b Te4b . . 1_465 117.5(3) 116.8(3) 118.4(2) yes Sm1b Te5b Te4b . . . 62.6(2) 61.1(2) 64.3(2) yes Sm1b Te5b Te4b . . 1_565 62.6(2) 61.1(2) 64.4(2) yes Te4b Te5b Te4b 1_455 . 1_465 90.5(3) 86.7(3) 94.2(3) yes Te4b Te5b Te4b 1_455 . . 89.5(3) 89.1(3) 89.8(3) yes Te4b Te5b Te4b 1_455 . 1_565 177.5(3) 175.5(3) 180 yes Te4b Te5b Te4b 1_465 . 1_455 90.5(3) 86.7(3) 94.2(3) yes Te4b Te5b Te4b 1_465 . . 177.6(3) 176.1(3) 179.8(3) yes Te4b Te5b Te4b 1_465 . 1_565 90.1(2) 89.8(3) 90.4(3) yes Te4b Te5b Te4b . . 1_455 89.5(3) 89.1(3) 89.8(2) yes Te4b Te5b Te4b . . 1_465 177.6(3) 176.1(3) 179.8(3) yes Te4b Te5b Te4b . . 1_565 89.8(3) 86.3(3) 93.9(3) yes Te4b Te5b Te4b 1_565 . 1_455 177.5(3) 175.5(3) 180 yes Te4b Te5b Te4b 1_565 . 1_465 90.1(2) 89.8(3) 90.4(3) yes Te4b Te5b Te4b 1_565 . . 89.8(3) 86.3(3) 93.9(3) yes #======================================================================= data_500K #======================================================================= _audit_creation_method 'Jana2000 Version : 22/12/2005' # 5. CHEMICAL DATA _chemical_formula_sum 'Sm2 Te4.9' _chemical_formula_weight 926 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system triclinic _space_group_ssg_name 'P1(\a\b\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 _cell_length_a 4.3506(9) _cell_length_b 4.3617(9) _cell_length_c 22.008(5) _cell_angle_alpha 90 _cell_angle_beta 95.560(17) _cell_angle_gamma 90 _cell_volume 415.66(15) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.315(1) 0.315(1) 0.351(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6942 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 7.396 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 758 _exptl_absorpt_coefficient_mu 30.712 _exptl_crystal_description ? _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'X-Area' _exptl_absorpt_correction_T_min 0.0095 _exptl_absorpt_correction_T_max 0.5147 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 500.0(3) _diffrn_radiation_type 'x-ray' _diffrn_radiation_wavelength 0.70926 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'IPDS Stoe' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '??integration method??' _diffrn_reflns_number 11293 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 29.18 _diffrn_reflns_theta_full 29.18 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.93 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_av_unetI/netI 0.0119 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 9566 _reflns_number_gt 3617 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_gt 0.1663 _refine_ls_R_factor_all 0.0920 _refine_ls_wR_factor_ref 0.2017 _refine_ls_goodness_of_fit_ref 2.39 _refine_ls_goodness_of_fit_gt 3.29 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 9566 _refine_ls_number_parameters 335 _refine_ls_number_restraints 42 _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.1130 _refine_ls_shift/su_mean 0.1444 _refine_diff_density_max 2.82 _refine_diff_density_min -3.43 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sm -0.107 3.469 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Te -0.501 1.696 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sm1a Sm 0.09891 0.249872 0.197611 Uani 0.01403(11) 1 1 d . . . Sm1b Sm -0.09931(16) -0.24915(16) -0.19792(3) Uani 0.01403(11) 1 1 d . . . Sm2a Sm 0.3096(3) 0.2505(3) 0.61355(6) Uani 0.01624(12) 1 1 d . . . Sm2b Sm -0.3041(3) -0.2491(3) -0.61337(6) Uani 0.01624(12) 1 1 d . . . Te1a Te 0.3815(4) 0.2495(4) 0.76071(8) Uani 0.01334(13) 1 1 d . . . Te1b Te -0.3798(4) -0.2503(4) -0.75926(8) Uani 0.01334(13) 1 1 d . . . Te2a Te 0.1774(4) 0.2532(4) 0.34709(9) Uani 0.01417(14) 1 1 d . . . Te2b Te -0.1694(4) -0.2462(4) -0.34732(9) Uani 0.01417(14) 1 1 d . . . Te3a Te 0.2561(7) 0.7540(6) 0.49838(15) Uani 0.0348(3) 1 0.804(3) d . . . Te3b Te -0.2452(5) -0.7465(5) -0.50145(12) Uani 0.0348(3) 1 1 d . . . Te4a Te 0.0434(5) 0.7489(4) 0.08271(10) Uani 0.01932(15) 1 1 d . . . Te4b Te -0.0383(5) -0.7517(5) -0.08392(11) Uani 0.01932(15) 1 1 d . . . Te5a Te 0.5412(4) 0.2480(4) 0.08282(10) Uani 0.01967(15) 1 1 d . . . Te5b Te -0.5425(4) -0.2520(4) -0.08371(10) Uani 0.01967(15) 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sm1a Sm 0.01288(20) 0.0122(2) 0.01704(19) 0.00040(14) 0.00171(13) 0.00209(13) Sm1b Sm 0.01288(20) 0.0122(2) 0.01704(19) 0.00040(14) 0.00171(13) 0.00209(13) Sm2a Sm 0.0138(2) 0.0142(2) 0.0206(2) 0.00022(16) 0.00087(14) 0.00125(14) Sm2b Sm 0.0138(2) 0.0142(2) 0.0206(2) 0.00022(16) 0.00087(14) 0.00125(14) Te1a Te 0.0129(2) 0.0115(2) 0.0157(2) 0.00001(17) 0.00160(16) 0.00098(15) Te1b Te 0.0129(2) 0.0115(2) 0.0157(2) 0.00001(17) 0.00160(16) 0.00098(15) Te2a Te 0.0127(2) 0.0118(3) 0.0180(2) 0.00003(19) 0.00148(17) 0.00203(16) Te2b Te 0.0127(2) 0.0118(3) 0.0180(2) 0.00003(19) 0.00148(17) 0.00203(16) Te3a Te 0.0425(5) 0.0427(5) 0.0187(4) -0.0032(4) 0.0010(3) 0.0021(3) Te3b Te 0.0425(5) 0.0427(5) 0.0187(4) -0.0032(4) 0.0010(3) 0.0021(3) Te4a Te 0.0202(2) 0.0183(3) 0.0197(3) 0.0006(2) 0.00280(18) 0.00052(17) Te4b Te 0.0202(2) 0.0183(3) 0.0197(3) 0.0006(2) 0.00280(18) 0.00052(17) Te5a Te 0.0195(2) 0.0189(3) 0.0206(3) 0.0005(2) 0.00177(18) 0.00218(18) Te5b Te 0.0195(2) 0.0189(3) 0.0206(3) 0.0005(2) 0.00177(18) 0.00218(18) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.31500 0.31500 0.35100 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Te3ao1 Te3a 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Te3ao1 -0.06(3) -0.114(14) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Sm1ax1 Sm1a x 1 Sm1ay1 Sm1a y 1 Sm1az1 Sm1a z 1 Sm1bx1 Sm1b x 1 Sm1by1 Sm1b y 1 Sm1bz1 Sm1b z 1 Sm2ax1 Sm2a x 1 Sm2ay1 Sm2a y 1 Sm2az1 Sm2a z 1 Sm2bx1 Sm2b x 1 Sm2by1 Sm2b y 1 Sm2bz1 Sm2b z 1 Te1ax1 Te1a x 1 Te1ay1 Te1a y 1 Te1az1 Te1a z 1 Te1bx1 Te1b x 1 Te1by1 Te1b y 1 Te1bz1 Te1b z 1 Te2ax1 Te2a x 1 Te2ay1 Te2a y 1 Te2az1 Te2a z 1 Te2bx1 Te2b x 1 Te2by1 Te2b y 1 Te2bz1 Te2b z 1 Te3ax1 Te3a x 1 Te3ay1 Te3a y 1 Te3az1 Te3a z 1 Te3bx1 Te3b x 1 Te3by1 Te3b y 1 Te3bz1 Te3b z 1 Te4ax1 Te4a x 1 Te4ay1 Te4a y 1 Te4az1 Te4a z 1 Te4bx1 Te4b x 1 Te4by1 Te4b y 1 Te4bz1 Te4b z 1 Te5ax1 Te5a x 1 Te5ay1 Te5a y 1 Te5az1 Te5a z 1 Te5bx1 Te5b x 1 Te5by1 Te5b y 1 Te5bz1 Te5b z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sm1ax1 -0.0003(4) 0.001 Sm1ay1 0.0000(4) -0.0008(4) Sm1az1 0.00006(10) -0.00010(10) Sm1bx1 0.0002(4) -0.0001(4) Sm1by1 -0.0006(4) -0.0004(4) Sm1bz1 0.00000(10) 0.00011(9) Sm2ax1 0.0010(4) -0.0006(5) Sm2ay1 0.0011(4) -0.0004(5) Sm2az1 0.00017(16) 0.00073(11) Sm2bx1 0.0004(4) -0.0008(4) Sm2by1 0.0008(4) -0.0009(4) Sm2bz1 -0.00038(15) -0.00064(12) Te1ax1 0.0005(5) -0.0004(5) Te1ay1 0.0001(5) -0.0006(5) Te1az1 0.00009(13) 0.00029(12) Te1bx1 -0.0001(5) -0.0005(5) Te1by1 0.0001(5) -0.0004(5) Te1bz1 -0.00026(13) -0.00031(12) Te2ax1 -0.0004(5) -0.0003(5) Te2ay1 0.0000(5) 0.0004(5) Te2az1 -0.00012(13) -0.00007(13) Te2bx1 0.0003(5) 0.0001(5) Te2by1 0.0003(5) -0.0002(5) Te2bz1 0.00017(14) 0.00033(13) Te3ax1 0.0110(16) -0.007(2) Te3ay1 0.0132(14) -0.006(2) Te3az1 -0.0003(2) -0.0002(3) Te3bx1 0.0085(12) -0.0055(17) Te3by1 0.0097(9) -0.0033(19) Te3bz1 0.00016(15) 0.0001(2) Te4ax1 -0.0002(7) 0.0002(7) Te4ay1 0.0000(6) 0.0002(6) Te4az1 -0.00001(16) -0.00025(15) Te4bx1 -0.0007(7) -0.0008(7) Te4by1 0.0004(7) -0.0002(7) Te4bz1 -0.00006(15) -0.00002(15) Te5ax1 -0.0004(7) -0.0010(7) Te5ay1 -0.0003(7) -0.0001(7) Te5az1 -0.00007(16) -0.00021(15) Te5bx1 -0.0001(7) -0.0001(6) Te5by1 -0.0004(6) -0.0002(7) Te5bz1 -0.00016(15) 0.00003(15) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Sm1aU111 Sm1a U11 1 Sm1aU221 Sm1a U22 1 Sm1aU331 Sm1a U33 1 Sm1aU121 Sm1a U12 1 Sm1aU131 Sm1a U13 1 Sm1aU231 Sm1a U23 1 Sm1bU111 Sm1b U11 1 Sm1bU221 Sm1b U22 1 Sm1bU331 Sm1b U33 1 Sm1bU121 Sm1b U12 1 Sm1bU131 Sm1b U13 1 Sm1bU231 Sm1b U23 1 Sm2aU111 Sm2a U11 1 Sm2aU221 Sm2a U22 1 Sm2aU331 Sm2a U33 1 Sm2aU121 Sm2a U12 1 Sm2aU131 Sm2a U13 1 Sm2aU231 Sm2a U23 1 Sm2bU111 Sm2b U11 1 Sm2bU221 Sm2b U22 1 Sm2bU331 Sm2b U33 1 Sm2bU121 Sm2b U12 1 Sm2bU131 Sm2b U13 1 Sm2bU231 Sm2b U23 1 Te1aU111 Te1a U11 1 Te1aU221 Te1a U22 1 Te1aU331 Te1a U33 1 Te1aU121 Te1a U12 1 Te1aU131 Te1a U13 1 Te1aU231 Te1a U23 1 Te1bU111 Te1b U11 1 Te1bU221 Te1b U22 1 Te1bU331 Te1b U33 1 Te1bU121 Te1b U12 1 Te1bU131 Te1b U13 1 Te1bU231 Te1b U23 1 Te2aU111 Te2a U11 1 Te2aU221 Te2a U22 1 Te2aU331 Te2a U33 1 Te2aU121 Te2a U12 1 Te2aU131 Te2a U13 1 Te2aU231 Te2a U23 1 Te2bU111 Te2b U11 1 Te2bU221 Te2b U22 1 Te2bU331 Te2b U33 1 Te2bU121 Te2b U12 1 Te2bU131 Te2b U13 1 Te2bU231 Te2b U23 1 Te3aU111 Te3a U11 1 Te3aU221 Te3a U22 1 Te3aU331 Te3a U33 1 Te3aU121 Te3a U12 1 Te3aU131 Te3a U13 1 Te3aU231 Te3a U23 1 Te3bU111 Te3b U11 1 Te3bU221 Te3b U22 1 Te3bU331 Te3b U33 1 Te3bU121 Te3b U12 1 Te3bU131 Te3b U13 1 Te3bU231 Te3b U23 1 Te4aU111 Te4a U11 1 Te4aU221 Te4a U22 1 Te4aU331 Te4a U33 1 Te4aU121 Te4a U12 1 Te4aU131 Te4a U13 1 Te4aU231 Te4a U23 1 Te4bU111 Te4b U11 1 Te4bU221 Te4b U22 1 Te4bU331 Te4b U33 1 Te4bU121 Te4b U12 1 Te4bU131 Te4b U13 1 Te4bU231 Te4b U23 1 Te5aU111 Te5a U11 1 Te5aU221 Te5a U22 1 Te5aU331 Te5a U33 1 Te5aU121 Te5a U12 1 Te5aU131 Te5a U13 1 Te5aU231 Te5a U23 1 Te5bU111 Te5b U11 1 Te5bU221 Te5b U22 1 Te5bU331 Te5b U33 1 Te5bU121 Te5b U12 1 Te5bU131 Te5b U13 1 Te5bU231 Te5b U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Sm1aU111 -0.0008(6) 0.0000(7) Sm1aU221 0.0005(7) -0.0007(7) Sm1aU331 -0.0007(9) -0.0003(9) Sm1aU121 -0.0006(6) -0.0001(6) Sm1aU131 -0.0007(6) 0.0001(6) Sm1aU231 -0.0001(6) -0.0008(6) Sm1bU111 0.0005(7) 0.0005(7) Sm1bU221 -0.0005(7) -0.0009(6) Sm1bU331 -0.0002(9) -0.0001(9) Sm1bU121 0.0000(6) 0.0003(6) Sm1bU131 -0.0005(6) 0.0007(6) Sm1bU231 -0.0001(6) 0.0006(6) Sm2aU111 0.0009(7) 0.0000(7) Sm2aU221 0.0001(7) -0.0004(7) Sm2aU331 -0.0011(9) 0.0007(11) Sm2aU121 0.0004(6) 0.0001(6) Sm2aU131 0.0001(7) 0.0011(7) Sm2aU231 -0.0004(7) 0.0015(7) Sm2bU111 0.0002(8) -0.0012(7) Sm2bU221 0.0005(7) -0.0002(7) Sm2bU331 -0.0007(10) 0.0008(10) Sm2bU121 -0.0001(6) 0.0000(6) Sm2bU131 0.0006(7) -0.0020(7) Sm2bU231 0.0004(7) -0.0013(7) Te1aU111 -0.0001(8) 0.0000(9) Te1aU221 -0.0007(8) -0.0009(8) Te1aU331 0.0001(11) 0.0007(11) Te1aU121 -0.0005(7) 0.0006(7) Te1aU131 0.0001(8) 0.0006(8) Te1aU231 -0.0002(8) 0.0007(8) Te1bU111 -0.0004(9) -0.0003(8) Te1bU221 -0.0002(8) 0.0005(8) Te1bU331 -0.0013(11) -0.0009(11) Te1bU121 -0.0011(7) -0.0004(7) Te1bU131 -0.0005(8) -0.0010(8) Te1bU231 -0.0005(7) -0.0004(7) Te2aU111 -0.0002(9) -0.0009(9) Te2aU221 0.0002(8) -0.0003(8) Te2aU331 -0.0007(12) -0.0017(12) Te2aU121 0.0005(8) -0.0005(8) Te2aU131 -0.0003(9) -0.0016(8) Te2aU231 0.0003(8) 0.0001(8) Te2bU111 0.0010(9) -0.0004(9) Te2bU221 0.0008(8) 0.0000(8) Te2bU331 -0.0008(12) -0.0011(12) Te2bU121 0.0004(8) -0.0002(8) Te2bU131 0.0007(8) 0.0013(8) Te2bU231 0.0001(8) -0.0002(8) Te3aU111 0.010(3) -0.008(3) Te3aU221 0.008(3) -0.006(3) Te3aU331 -0.006(2) 0.001(2) Te3aU121 -0.001(2) -0.0086(19) Te3aU131 0.0033(17) 0.0014(17) Te3aU231 -0.0027(16) -0.0013(17) Te3bU111 0.015(2) 0.008(3) Te3bU221 0.016(3) 0.012(3) Te3bU331 -0.0025(15) 0.0005(15) Te3bU121 -0.001(3) -0.0118(15) Te3bU131 -0.0030(14) -0.0022(14) Te3bU231 0.0031(13) 0.0010(14) Te4aU111 -0.0007(12) 0.0002(13) Te4aU221 -0.0012(12) 0.0002(12) Te4aU331 -0.0011(14) -0.0022(14) Te4aU121 -0.0005(11) -0.0013(11) Te4aU131 0.0000(10) -0.0007(10) Te4aU231 0.0005(10) -0.0018(9) Te4bU111 0.0005(12) 0.0001(12) Te4bU221 0.0004(12) 0.0000(12) Te4bU331 0.0002(14) 0.0020(13) Te4bU121 0.0001(11) 0.0002(11) Te4bU131 -0.0003(10) 0.0000(10) Te4bU231 0.0006(9) 0.0003(10) Te5aU111 0.0008(12) -0.0014(12) Te5aU221 0.0005(12) -0.0002(12) Te5aU331 0.0006(13) 0.0008(13) Te5aU121 0.0004(11) 0.0014(11) Te5aU131 0.0002(10) -0.0002(10) Te5aU231 -0.0010(10) 0.0013(9) Te5bU111 -0.0011(13) -0.0011(12) Te5bU221 0.0000(12) 0.0003(12) Te5bU331 0.0009(13) -0.0006(13) Te5bU121 -0.0012(11) -0.0005(11) Te5bU131 -0.0002(10) -0.0003(10) Te5bU231 -0.0006(9) 0.0001(10) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Sm1a Te1b . 1_556 3.222(3) 3.221(3) 3.223(3) yes Sm1a Te1b . 1_566 3.221(3) 3.216(3) 3.226(3) yes Sm1a Te1b . 1_656 3.223(3) 3.216(3) 3.230(3) yes Sm1a Te1b . 1_666 3.222(3) 3.218(3) 3.226(3) yes Sm1a Te2a . . 3.274(4) 3.270(4) 3.279(4) yes Sm1a Te4a . 1_545 3.333(4) 3.330(4) 3.336(4) yes Sm1a Te4a . . 3.328(4) 3.322(4) 3.333(4) yes Sm1a Te5a . 1_455 3.329(4) 3.322(4) 3.336(4) yes Sm1a Te5a . . 3.321(4) 3.316(4) 3.326(4) yes Sm1b Te1a . 1_444 3.211(3) 3.207(3) 3.216(3) yes Sm1b Te1a . 1_454 3.204(3) 3.203(3) 3.205(3) yes Sm1b Te1a . 1_544 3.218(3) 3.215(3) 3.221(3) yes Sm1b Te1a . 1_554 3.210(3) 3.205(3) 3.215(3) yes Sm1b Te2b . . 3.273(4) 3.267(4) 3.279(4) yes Sm1b Te4b . . 3.322(4) 3.317(4) 3.328(4) yes Sm1b Te4b . 1_565 3.308(4) 3.307(4) 3.309(4) yes Sm1b Te5b . . 3.313(4) 3.309(4) 3.317(4) yes Sm1b Te5b . 1_655 3.317(4) 3.315(4) 3.319(4) yes Sm2a Te1a . . 3.223(5) 3.213(4) 3.233(4) yes Sm2a Te2b . 1_556 3.182(4) 3.172(4) 3.193(4) yes Sm2a Te2b . 1_566 3.202(4) 3.197(4) 3.206(4) yes Sm2a Te2b . 1_656 3.193(4) 3.192(4) 3.194(4) yes Sm2a Te2b . 1_666 3.212(4) 3.204(4) 3.220(4) yes Sm2a Te3a . 1_545 3.325(8) 3.299(8) 3.353(8) yes Sm2a Te3a . . 3.345(8) 3.313(7) 3.378(7) yes Sm2a Te3b . 1_566 3.324(6) 3.303(6) 3.345(6) yes Sm2a Te3b . 1_666 3.333(7) 3.320(6) 3.346(6) yes Sm2b Te1b . . 3.196(5) 3.188(5) 3.203(5) yes Sm2b Te2a . 1_444 3.190(4) 3.184(4) 3.197(4) yes Sm2b Te2a . 1_454 3.204(4) 3.203(4) 3.205(4) yes Sm2b Te2a . 1_544 3.195(4) 3.188(4) 3.203(4) yes Sm2b Te2a . 1_554 3.209(4) 3.204(4) 3.215(4) yes Sm2b Te3a . 1_444 3.260(8) 3.230(8) 3.290(8) yes Sm2b Te3a . 1_544 3.291(8) 3.267(7) 3.316(8) yes Sm2b Te3b . . 3.274(6) 3.257(6) 3.291(6) yes Sm2b Te3b . 1_565 3.289(6) 3.268(5) 3.310(5) yes Te3a Te3b . 1_566 3.085(11) 2.961(11) 3.211(11) yes Te3a Te3b . 1_576 3.083(11) 3.080(10) 3.086(10) yes Te3a Te3b . 1_666 3.077(11) 3.075(10) 3.080(10) yes Te3a Te3b . 1_676 3.075(11) 2.953(10) 3.197(10) yes Te4a Te5a . 1_455 3.090(5) 3.085(5) 3.095(5) yes Te4a Te5a . 1_465 3.084(5) 3.081(5) 3.087(5) yes Te4a Te5a . . 3.076(5) 3.073(5) 3.079(5) yes Te4a Te5a . 1_565 3.070(5) 3.068(5) 3.072(5) yes Te4b Te5b . 1_545 3.095(5) 3.092(5) 3.098(5) yes Te4b Te5b . . 3.092(5) 3.088(5) 3.098(5) yes Te4b Te5b . 1_645 3.068(5) 3.063(5) 3.073(5) yes Te4b Te5b . 1_655 3.066(5) 3.061(5) 3.070(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Te1b Sm1a Te1b 1_556 . 1_566 85.22(8) 85.09(7) 85.34(7) yes Te1b Sm1a Te1b 1_556 . 1_656 84.92(8) 84.85(8) 84.99(8) yes Te1b Sm1a Te1b 1_556 . 1_666 145.90(11) 145.73(11) 146.07(11) yes Te1b Sm1a Te2a 1_556 . . 73.41(9) 73.27(9) 73.55(9) yes Te1b Sm1a Te4a 1_556 . 1_545 77.18(9) 77.11(9) 77.26(9) yes Te1b Sm1a Te4a 1_556 . . 131.71(9) 131.56(9) 131.87(9) yes Te1b Sm1a Te5a 1_556 . 1_455 77.14(9) 76.97(9) 77.31(9) yes Te1b Sm1a Te5a 1_556 . . 131.39(10) 131.29(10) 131.49(10) yes Te1b Sm1a Te1b 1_566 . 1_556 85.22(8) 85.09(7) 85.34(7) yes Te1b Sm1a Te1b 1_566 . 1_656 145.90(11) 145.61(11) 146.19(11) yes Te1b Sm1a Te1b 1_566 . 1_666 84.95(8) 84.86(8) 85.04(8) yes Te1b Sm1a Te2a 1_566 . . 73.04(9) 72.93(9) 73.16(9) yes Te1b Sm1a Te4a 1_566 . 1_545 131.75(9) 131.53(8) 131.98(8) yes Te1b Sm1a Te4a 1_566 . . 77.28(9) 77.14(9) 77.42(9) yes Te1b Sm1a Te5a 1_566 . 1_455 77.33(9) 77.12(8) 77.55(8) yes Te1b Sm1a Te5a 1_566 . . 131.66(10) 131.47(10) 131.86(10) yes Te1b Sm1a Te1b 1_656 . 1_556 84.92(8) 84.85(8) 84.99(8) yes Te1b Sm1a Te1b 1_656 . 1_566 145.90(11) 145.61(11) 146.19(11) yes Te1b Sm1a Te1b 1_656 . 1_666 85.19(7) 85.08(7) 85.30(7) yes Te1b Sm1a Te2a 1_656 . . 72.86(9) 72.63(9) 73.08(9) yes Te1b Sm1a Te4a 1_656 . 1_545 77.11(9) 76.97(9) 77.25(9) yes Te1b Sm1a Te4a 1_656 . . 131.59(10) 131.42(11) 131.77(11) yes Te1b Sm1a Te5a 1_656 . 1_455 131.47(10) 131.36(10) 131.57(10) yes Te1b Sm1a Te5a 1_656 . . 77.25(9) 77.14(9) 77.36(9) yes Te1b Sm1a Te1b 1_666 . 1_556 145.90(11) 145.73(11) 146.07(11) yes Te1b Sm1a Te1b 1_666 . 1_566 84.95(8) 84.86(8) 85.04(8) yes Te1b Sm1a Te1b 1_666 . 1_656 85.19(7) 85.08(7) 85.30(7) yes Te1b Sm1a Te2a 1_666 . . 72.49(9) 72.30(9) 72.68(9) yes Te1b Sm1a Te4a 1_666 . 1_545 131.63(10) 131.38(10) 131.89(10) yes Te1b Sm1a Te4a 1_666 . . 77.20(9) 77.08(9) 77.32(9) yes Te1b Sm1a Te5a 1_666 . 1_455 131.74(10) 131.65(10) 131.83(10) yes Te1b Sm1a Te5a 1_666 . . 77.44(9) 77.24(9) 77.64(9) yes Te2a Sm1a Te4a . . 1_545 139.29(10) 139.12(10) 139.45(10) yes Te2a Sm1a Te4a . . . 138.89(10) 138.74(10) 139.03(10) yes Te2a Sm1a Te5a . . 1_455 139.45(10) 139.27(9) 139.63(9) yes Te2a Sm1a Te5a . . . 138.83(9) 138.62(8) 139.03(8) yes Te4a Sm1a Te4a 1_545 . . 81.82(10) 81.80(10) 81.84(10) yes Te4a Sm1a Te5a 1_545 . 1_455 55.16(9) 55.13(9) 55.18(9) yes Te4a Sm1a Te5a 1_545 . . 54.96(9) 54.90(9) 55.03(9) yes Te4a Sm1a Te4a . . 1_545 81.82(10) 81.80(10) 81.84(10) yes Te4a Sm1a Te5a . . 1_455 55.32(9) 55.29(9) 55.35(9) yes Te4a Sm1a Te5a . . . 55.13(9) 55.02(9) 55.23(9) yes Te5a Sm1a Te5a 1_455 . . 81.73(10) 81.60(10) 81.86(10) yes Te5a Sm1a Te5a . . 1_455 81.73(10) 81.60(10) 81.86(10) yes Te1a Sm1b Te1a 1_444 . 1_454 85.67(8) 85.64(8) 85.71(8) yes Te1a Sm1b Te1a 1_444 . 1_544 85.17(8) 85.09(8) 85.25(8) yes Te1a Sm1b Te1a 1_444 . 1_554 147.21(11) 147.02(11) 147.40(11) yes Te1a Sm1b Te2b 1_444 . . 73.93(9) 73.83(9) 74.04(9) yes Te1a Sm1b Te4b 1_444 . . 76.56(9) 76.38(9) 76.73(9) yes Te1a Sm1b Te4b 1_444 . 1_565 131.62(11) 131.52(11) 131.72(11) yes Te1a Sm1b Te5b 1_444 . . 76.55(9) 76.45(9) 76.65(9) yes Te1a Sm1b Te5b 1_444 . 1_655 130.85(10) 130.67(10) 131.03(10) yes Te1a Sm1b Te1a 1_454 . 1_444 85.67(8) 85.64(8) 85.71(8) yes Te1a Sm1b Te1a 1_454 . 1_544 147.21(11) 147.06(11) 147.36(11) yes Te1a Sm1b Te1a 1_454 . 1_554 85.42(8) 85.36(8) 85.49(8) yes Te1a Sm1b Te2b 1_454 . . 73.57(9) 73.50(9) 73.65(9) yes Te1a Sm1b Te4b 1_454 . . 131.69(11) 131.55(11) 131.82(11) yes Te1a Sm1b Te4b 1_454 . 1_565 76.86(9) 76.71(9) 77.02(9) yes Te1a Sm1b Te5b 1_454 . . 76.82(9) 76.69(9) 76.95(9) yes Te1a Sm1b Te5b 1_454 . 1_655 131.36(10) 131.25(10) 131.48(10) yes Te1a Sm1b Te1a 1_544 . 1_444 85.17(8) 85.09(8) 85.25(8) yes Te1a Sm1b Te1a 1_544 . 1_454 147.21(11) 147.06(11) 147.36(11) yes Te1a Sm1b Te1a 1_544 . 1_554 85.46(9) 85.41(9) 85.51(9) yes Te1a Sm1b Te2b 1_544 . . 73.64(9) 73.54(9) 73.73(9) yes Te1a Sm1b Te4b 1_544 . . 76.05(10) 75.99(10) 76.10(10) yes Te1a Sm1b Te4b 1_544 . 1_565 130.82(10) 130.74(10) 130.90(10) yes Te1a Sm1b Te5b 1_544 . . 130.86(10) 130.78(10) 130.94(10) yes Te1a Sm1b Te5b 1_544 . 1_655 76.40(9) 76.37(9) 76.43(9) yes Te1a Sm1b Te1a 1_554 . 1_444 147.21(11) 147.02(11) 147.40(11) yes Te1a Sm1b Te1a 1_554 . 1_454 85.42(8) 85.36(8) 85.49(8) yes Te1a Sm1b Te1a 1_554 . 1_544 85.46(9) 85.41(9) 85.51(9) yes Te1a Sm1b Te2b 1_554 . . 73.28(9) 73.15(9) 73.40(9) yes Te1a Sm1b Te4b 1_554 . . 130.88(10) 130.72(10) 131.05(10) yes Te1a Sm1b Te4b 1_554 . 1_565 76.35(10) 76.28(10) 76.43(10) yes Te1a Sm1b Te5b 1_554 . . 131.37(10) 131.24(10) 131.51(10) yes Te1a Sm1b Te5b 1_554 . 1_655 76.67(9) 76.58(9) 76.76(9) yes Te2b Sm1b Te4b . . . 138.95(10) 138.83(10) 139.06(10) yes Te2b Sm1b Te4b . . 1_565 138.78(10) 138.66(10) 138.89(10) yes Te2b Sm1b Te5b . . . 139.27(10) 139.22(10) 139.32(10) yes Te2b Sm1b Te5b . . 1_655 138.71(10) 138.70(10) 138.72(10) yes Te4b Sm1b Te4b . . 1_565 82.27(11) 82.25(11) 82.29(11) yes Te4b Sm1b Te5b . . . 55.56(10) 55.53(10) 55.58(10) yes Te4b Sm1b Te5b . . 1_655 54.99(9) 54.90(9) 55.09(9) yes Te4b Sm1b Te4b 1_565 . . 82.27(11) 82.25(11) 82.29(11) yes Te4b Sm1b Te5b 1_565 . . 55.73(10) 55.66(10) 55.81(10) yes Te4b Sm1b Te5b 1_565 . 1_655 55.17(9) 55.07(9) 55.27(9) yes Te5b Sm1b Te5b . . 1_655 82.02(10) 81.96(10) 82.07(10) yes Te5b Sm1b Te5b 1_655 . . 82.02(10) 81.96(10) 82.07(10) yes Te1a Sm2a Te2b . . 1_556 74.31(10) 74.03(10) 74.59(10) yes Te1a Sm2a Te2b . . 1_566 74.52(10) 74.35(10) 74.68(10) yes Te1a Sm2a Te2b . . 1_656 74.39(10) 74.24(10) 74.52(10) yes Te1a Sm2a Te2b . . 1_666 74.59(10) 74.20(10) 74.99(10) yes Te1a Sm2a Te3a . . 1_545 139.28(19) 138.33(19) 140.22(19) yes Te1a Sm2a Te3a . . . 139.05(19) 138.12(18) 139.96(19) yes Te1a Sm2a Te3b . . 1_566 139.26(16) 138.60(15) 139.92(16) yes Te1a Sm2a Te3b . . 1_666 139.12(15) 138.42(14) 139.81(15) yes Te2b Sm2a Te2b 1_556 . 1_566 86.19(10) 86.01(10) 86.37(10) yes Te2b Sm2a Te2b 1_556 . 1_656 86.07(10) 85.93(10) 86.20(10) yes Te2b Sm2a Te2b 1_556 . 1_666 148.91(14) 148.24(13) 149.56(13) yes Te2b Sm2a Te3a 1_556 . 1_545 76.33(19) 75.24(19) 77.41(19) yes Te2b Sm2a Te3a 1_556 . . 130.73(19) 129.33(19) 132.14(19) yes Te2b Sm2a Te3b 1_556 . 1_566 76.26(15) 75.54(15) 76.98(15) yes Te2b Sm2a Te3b 1_556 . 1_666 130.69(17) 129.57(17) 131.83(17) yes Te2b Sm2a Te2b 1_566 . 1_556 86.19(10) 86.01(10) 86.37(10) yes Te2b Sm2a Te2b 1_566 . 1_656 148.90(14) 148.60(13) 149.20(13) yes Te2b Sm2a Te2b 1_566 . 1_666 85.42(9) 85.29(9) 85.56(9) yes Te2b Sm2a Te3a 1_566 . 1_545 130.71(19) 130.3(2) 131.1(2) yes Te2b Sm2a Te3a 1_566 . . 75.78(19) 75.63(19) 75.94(18) yes Te2b Sm2a Te3b 1_566 . 1_566 76.02(15) 75.85(15) 76.19(15) yes Te2b Sm2a Te3b 1_566 . 1_666 130.01(17) 129.81(17) 130.19(17) yes Te2b Sm2a Te2b 1_656 . 1_556 86.07(10) 85.93(9) 86.20(10) yes Te2b Sm2a Te2b 1_656 . 1_566 148.90(14) 148.60(13) 149.20(13) yes Te2b Sm2a Te2b 1_656 . 1_666 85.84(9) 85.75(9) 85.92(9) yes Te2b Sm2a Te3a 1_656 . 1_545 76.06(18) 75.86(18) 76.25(18) yes Te2b Sm2a Te3a 1_656 . . 130.2(2) 129.9(2) 130.5(2) yes Te2b Sm2a Te3b 1_656 . 1_566 130.71(17) 130.45(17) 130.95(17) yes Te2b Sm2a Te3b 1_656 . 1_666 75.99(15) 75.77(15) 76.21(15) yes Te2b Sm2a Te2b 1_666 . 1_556 148.91(14) 148.24(13) 149.56(13) yes Te2b Sm2a Te2b 1_666 . 1_566 85.42(9) 85.29(9) 85.56(10) yes Te2b Sm2a Te2b 1_666 . 1_656 85.84(9) 85.75(9) 85.92(9) yes Te2b Sm2a Te3a 1_666 . 1_545 130.1(2) 128.6(2) 131.7(2) yes Te2b Sm2a Te3a 1_666 . . 75.54(18) 74.59(18) 76.48(18) yes Te2b Sm2a Te3b 1_666 . 1_566 129.99(17) 128.83(17) 131.18(17) yes Te2b Sm2a Te3b 1_666 . 1_666 75.77(15) 75.13(15) 76.40(15) yes Te3a Sm2a Te3a 1_545 . . 81.7(2) 79.9(2) 83.5(2) yes Te3a Sm2a Te3b 1_545 . 1_566 55.3(2) 54.9(2) 55.6(2) yes Te3a Sm2a Te3b 1_545 . 1_666 55.0(2) 52.91(19) 57.09(19) yes Te3a Sm2a Te3a . . 1_545 81.7(2) 79.9(2) 83.5(2) yes Te3a Sm2a Te3b . . 1_566 55.1(2) 53.0(2) 57.2(2) yes Te3a Sm2a Te3b . . 1_666 54.9(2) 54.54(19) 55.22(19) yes Te3b Sm2a Te3b 1_566 . 1_666 81.61(17) 80.35(16) 82.90(16) yes Te3b Sm2a Te3b 1_666 . 1_566 81.61(17) 80.35(17) 82.90(17) yes Te1b Sm2b Te2a . . 1_444 73.95(10) 73.68(10) 74.23(10) yes Te1b Sm2b Te2a . . 1_454 74.16(10) 73.92(10) 74.39(10) yes Te1b Sm2b Te2a . . 1_544 74.44(10) 74.20(10) 74.68(10) yes Te1b Sm2b Te2a . . 1_554 74.64(10) 74.31(10) 74.97(10) yes Te1b Sm2b Te3a . . 1_444 138.36(17) 137.55(17) 139.17(18) yes Te1b Sm2b Te3a . . 1_544 138.38(18) 137.45(18) 139.32(18) yes Te1b Sm2b Te3b . . . 138.40(16) 137.60(15) 139.20(16) yes Te1b Sm2b Te3b . . 1_565 138.28(16) 137.66(15) 138.91(16) yes Te2a Sm2b Te2a 1_444 . 1_454 86.02(9) 85.85(9) 86.19(9) yes Te2a Sm2b Te2a 1_444 . 1_544 85.89(10) 85.67(9) 86.11(10) yes Te2a Sm2b Te2a 1_444 . 1_554 148.59(14) 147.99(14) 149.20(14) yes Te2a Sm2b Te3a 1_444 . 1_444 75.96(19) 74.83(19) 77.11(19) yes Te2a Sm2b Te3a 1_444 . 1_544 131.3(2) 129.8(2) 132.7(2) yes Te2a Sm2b Te3b 1_444 . . 75.88(15) 75.08(15) 76.69(15) yes Te2a Sm2b Te3b 1_444 . 1_565 131.27(17) 130.12(17) 132.40(17) yes Te2a Sm2b Te2a 1_454 . 1_444 86.02(9) 85.85(9) 86.19(9) yes Te2a Sm2b Te2a 1_454 . 1_544 148.59(14) 148.12(14) 149.06(14) yes Te2a Sm2b Te2a 1_454 . 1_554 85.43(10) 85.28(10) 85.58(10) yes Te2a Sm2b Te3a 1_454 . 1_444 75.69(19) 75.28(19) 76.09(19) yes Te2a Sm2b Te3a 1_454 . 1_544 130.6(2) 130.3(2) 130.9(2) yes Te2a Sm2b Te3b 1_454 . . 131.24(17) 130.96(17) 131.52(18) yes Te2a Sm2b Te3b 1_454 . 1_565 75.48(15) 75.19(15) 75.77(15) yes Te2a Sm2b Te2a 1_544 . 1_444 85.89(10) 85.67(9) 86.11(10) yes Te2a Sm2b Te2a 1_544 . 1_454 148.59(14) 148.12(14) 149.06(14) yes Te2a Sm2b Te2a 1_544 . 1_554 85.85(10) 85.67(10) 86.02(10) yes Te2a Sm2b Te3a 1_544 . 1_444 131.0(2) 130.6(2) 131.5(2) yes Te2a Sm2b Te3a 1_544 . 1_544 75.45(19) 75.17(19) 75.72(19) yes Te2a Sm2b Te3b 1_544 . . 75.47(15) 75.25(15) 75.70(15) yes Te2a Sm2b Te3b 1_544 . 1_565 130.63(16) 130.45(16) 130.80(16) yes Te2a Sm2b Te2a 1_554 . 1_444 148.59(14) 147.99(14) 149.20(14) yes Te2a Sm2b Te2a 1_554 . 1_454 85.43(10) 85.28(10) 85.58(10) yes Te2a Sm2b Te2a 1_554 . 1_544 85.85(10) 85.67(10) 86.02(10) yes Te2a Sm2b Te3a 1_554 . 1_444 130.4(2) 128.8(2) 131.9(2) yes Te2a Sm2b Te3a 1_554 . 1_544 75.17(19) 74.10(19) 76.28(19) yes Te2a Sm2b Te3b 1_554 . . 130.61(16) 129.40(16) 131.80(16) yes Te2a Sm2b Te3b 1_554 . 1_565 75.07(15) 74.38(15) 75.78(15) yes Te3a Sm2b Te3a 1_444 . 1_544 83.3(2) 81.7(2) 84.8(2) yes Te3a Sm2b Te3b 1_444 . . 56.2(2) 55.7(2) 56.7(2) yes Te3a Sm2b Te3b 1_444 . 1_565 56.0(2) 53.88(18) 58.11(18) yes Te3a Sm2b Te3a 1_544 . 1_444 83.3(2) 81.7(2) 84.8(2) yes Te3a Sm2b Te3b 1_544 . . 56.1(2) 53.9(2) 58.2(2) yes Te3a Sm2b Te3b 1_544 . 1_565 55.9(2) 55.43(19) 56.33(19) yes Te3b Sm2b Te3b . . 1_565 83.32(18) 81.93(17) 84.69(16) yes Te3b Sm2b Te3b 1_565 . . 83.32(18) 81.93(18) 84.69(18) yes Sm1b Te1a Sm1b 1_556 . 1_566 85.46(9) 85.33(9) 85.59(9) yes Sm1b Te1a Sm1b 1_556 . 1_656 85.42(8) 85.37(8) 85.48(8) yes Sm1b Te1a Sm1b 1_556 . 1_666 147.21(12) 146.94(12) 147.48(12) yes Sm1b Te1a Sm2a 1_556 . . 106.46(10) 106.36(10) 106.57(10) yes Sm1b Te1a Sm1b 1_566 . 1_556 85.46(9) 85.33(9) 85.59(9) yes Sm1b Te1a Sm1b 1_566 . 1_656 147.21(12) 147.06(12) 147.36(12) yes Sm1b Te1a Sm1b 1_566 . 1_666 85.17(8) 85.13(8) 85.20(8) yes Sm1b Te1a Sm2a 1_566 . . 106.31(10) 106.21(10) 106.42(10) yes Sm1b Te1a Sm1b 1_656 . 1_556 85.42(8) 85.37(8) 85.48(8) yes Sm1b Te1a Sm1b 1_656 . 1_566 147.21(12) 147.06(12) 147.36(12) yes Sm1b Te1a Sm1b 1_656 . 1_666 85.67(8) 85.57(8) 85.78(8) yes Sm1b Te1a Sm2a 1_656 . . 106.48(11) 106.43(10) 106.53(10) yes Sm1b Te1a Sm1b 1_666 . 1_556 147.21(12) 146.94(12) 147.48(12) yes Sm1b Te1a Sm1b 1_666 . 1_566 85.17(8) 85.13(8) 85.20(8) yes Sm1b Te1a Sm1b 1_666 . 1_656 85.67(8) 85.57(8) 85.78(8) yes Sm1b Te1a Sm2a 1_666 . . 106.32(10) 106.15(10) 106.50(10) yes Sm1a Te1b Sm1a 1_444 . 1_454 85.19(7) 85.14(7) 85.24(8) yes Sm1a Te1b Sm1a 1_444 . 1_544 84.95(7) 84.73(7) 85.17(7) yes Sm1a Te1b Sm1a 1_444 . 1_554 145.90(12) 145.58(12) 146.22(12) yes Sm1a Te1b Sm2b 1_444 . . 107.35(10) 107.14(10) 107.55(10) yes Sm1a Te1b Sm1a 1_454 . 1_444 85.19(7) 85.14(7) 85.24(7) yes Sm1a Te1b Sm1a 1_454 . 1_544 145.90(12) 145.61(12) 146.19(12) yes Sm1a Te1b Sm1a 1_454 . 1_554 84.92(7) 84.74(8) 85.09(8) yes Sm1a Te1b Sm2b 1_454 . . 107.21(10) 107.08(10) 107.34(10) yes Sm1a Te1b Sm1a 1_544 . 1_444 84.95(7) 84.73(7) 85.17(7) yes Sm1a Te1b Sm1a 1_544 . 1_454 145.90(12) 145.61(12) 146.19(12) yes Sm1a Te1b Sm1a 1_544 . 1_554 85.22(8) 85.17(8) 85.27(8) yes Sm1a Te1b Sm2b 1_544 . . 106.89(10) 106.72(10) 107.07(10) yes Sm1a Te1b Sm1a 1_554 . 1_444 145.90(12) 145.58(12) 146.22(12) yes Sm1a Te1b Sm1a 1_554 . 1_454 84.92(7) 84.74(7) 85.09(7) yes Sm1a Te1b Sm1a 1_554 . 1_544 85.22(8) 85.17(8) 85.27(8) yes Sm1a Te1b Sm2b 1_554 . . 106.76(10) 106.62(10) 106.89(10) yes Sm1a Te2a Sm2b . . 1_556 105.20(10) 104.85(10) 105.54(10) yes Sm1a Te2a Sm2b . . 1_566 105.62(10) 105.50(10) 105.75(10) yes Sm1a Te2a Sm2b . . 1_656 105.78(11) 105.40(11) 106.16(11) yes Sm1a Te2a Sm2b . . 1_666 106.21(11) 105.93(11) 106.49(11) yes Sm2b Te2a Sm2b 1_556 . 1_566 85.85(10) 85.81(10) 85.88(10) yes Sm2b Te2a Sm2b 1_556 . 1_656 85.43(9) 85.38(9) 85.49(9) yes Sm2b Te2a Sm2b 1_556 . 1_666 148.59(14) 148.22(14) 148.96(14) yes Sm2b Te2a Sm2b 1_566 . 1_556 85.85(10) 85.81(10) 85.88(10) yes Sm2b Te2a Sm2b 1_566 . 1_656 148.59(14) 148.12(14) 149.06(14) yes Sm2b Te2a Sm2b 1_566 . 1_666 85.89(9) 85.79(9) 86.00(9) yes Sm2b Te2a Sm2b 1_656 . 1_556 85.43(9) 85.38(9) 85.49(9) yes Sm2b Te2a Sm2b 1_656 . 1_566 148.59(14) 148.12(14) 149.06(14) yes Sm2b Te2a Sm2b 1_656 . 1_666 86.02(9) 85.93(9) 86.11(9) yes Sm2b Te2a Sm2b 1_666 . 1_556 148.59(14) 148.22(14) 148.96(14) yes Sm2b Te2a Sm2b 1_666 . 1_566 85.89(9) 85.79(9) 86.00(9) yes Sm2b Te2a Sm2b 1_666 . 1_656 86.02(9) 85.93(9) 86.11(9) yes Sm1b Te2b Sm2a . . 1_444 105.15(11) 104.80(11) 105.50(11) yes Sm1b Te2b Sm2a . . 1_454 105.57(11) 105.39(11) 105.73(11) yes Sm1b Te2b Sm2a . . 1_544 105.53(10) 105.39(10) 105.67(10) yes Sm1b Te2b Sm2a . . 1_554 105.95(10) 105.62(10) 106.28(10) yes Sm2a Te2b Sm2a 1_444 . 1_454 85.84(9) 85.76(9) 85.92(9) yes Sm2a Te2b Sm2a 1_444 . 1_544 85.42(9) 85.35(9) 85.50(9) yes Sm2a Te2b Sm2a 1_444 . 1_554 148.90(14) 148.33(14) 149.47(14) yes Sm2a Te2b Sm2a 1_454 . 1_444 85.84(9) 85.76(9) 85.92(9) yes Sm2a Te2b Sm2a 1_454 . 1_544 148.89(14) 148.59(14) 149.20(14) yes Sm2a Te2b Sm2a 1_454 . 1_554 86.07(9) 85.99(10) 86.14(10) yes Sm2a Te2b Sm2a 1_544 . 1_444 85.42(9) 85.35(9) 85.50(9) yes Sm2a Te2b Sm2a 1_544 . 1_454 148.89(14) 148.59(14) 149.20(14) yes Sm2a Te2b Sm2a 1_544 . 1_554 86.19(10) 86.16(10) 86.22(10) yes Sm2a Te2b Sm2a 1_554 . 1_444 148.90(14) 148.33(14) 149.47(14) yes Sm2a Te2b Sm2a 1_554 . 1_454 86.07(9) 85.99(9) 86.14(9) yes Sm2a Te2b Sm2a 1_554 . 1_544 86.19(10) 86.16(10) 86.22(10) yes Sm2a Te3a Sm2a . . 1_565 81.67(15) 81.21(15) 82.16(16) yes Sm2a Te3a Sm2b . . 1_566 123.8(3) 121.2(2) 126.4(3) yes Sm2a Te3a Sm2b . . 1_666 124.5(3) 124.2(2) 124.7(3) yes Sm2a Te3a Te3b . . 1_566 62.11(19) 60.75(17) 63.48(18) yes Sm2a Te3a Te3b . . 1_576 117.4(3) 116.9(2) 117.9(2) yes Sm2a Te3a Te3b . . 1_666 62.4(2) 62.15(18) 62.57(18) yes Sm2a Te3a Te3b . . 1_676 117.8(3) 116.6(2) 119.1(3) yes Sm2a Te3a Sm2a 1_565 . . 81.67(15) 81.21(15) 82.16(15) yes Sm2a Te3a Sm2b 1_565 . 1_566 124.3(3) 124.1(3) 124.7(3) yes Sm2a Te3a Sm2b 1_565 . 1_666 125.1(3) 122.4(2) 127.9(2) yes Sm2a Te3a Te3b 1_565 . 1_566 117.2(3) 115.9(2) 118.5(3) yes Sm2a Te3a Te3b 1_565 . 1_576 62.4(2) 62.27(19) 62.44(19) yes Sm2a Te3a Te3b 1_565 . 1_666 117.6(2) 117.1(3) 118.1(3) yes Sm2a Te3a Te3b 1_565 . 1_676 62.6(2) 61.38(17) 63.88(18) yes Sm2b Te3a Sm2b 1_566 . 1_666 83.23(16) 83.09(16) 83.39(17) yes Sm2b Te3a Te3b 1_566 . 1_566 61.70(19) 60.40(18) 63.0(2) yes Sm2b Te3a Te3b 1_566 . 1_576 62.03(19) 61.73(19) 62.33(19) yes Sm2b Te3a Te3b 1_566 . 1_666 118.0(3) 117.6(2) 118.4(3) yes Sm2b Te3a Te3b 1_566 . 1_676 118.4(3) 117.0(2) 119.8(2) yes Sm2b Te3a Sm2b 1_666 . 1_566 83.23(16) 83.09(16) 83.39(17) yes Sm2b Te3a Te3b 1_666 . 1_566 117.7(3) 116.2(2) 119.1(2) yes Sm2b Te3a Te3b 1_666 . 1_576 118.1(3) 117.4(2) 118.8(2) yes Sm2b Te3a Te3b 1_666 . 1_666 62.1(2) 62.10(18) 62.16(18) yes Sm2b Te3a Te3b 1_666 . 1_676 62.5(2) 61.01(18) 64.0(2) yes Te3b Te3a Te3b 1_566 . 1_576 90.0(3) 89.7(3) 90.3(3) yes Te3b Te3a Te3b 1_566 . 1_666 89.8(3) 89.2(3) 90.4(3) yes Te3b Te3a Te3b 1_566 . 1_676 179.6(3) 179.5(4) 179.9(3) yes Te3b Te3a Te3b 1_576 . 1_566 90.0(3) 89.7(3) 90.3(3) yes Te3b Te3a Te3b 1_576 . 1_666 179.3(3) 178.9(3) 179.7(3) yes Te3b Te3a Te3b 1_576 . 1_676 89.9(3) 89.5(2) 90.3(3) yes Te3b Te3a Te3b 1_666 . 1_566 89.8(3) 89.2(3) 90.4(3) yes Te3b Te3a Te3b 1_666 . 1_576 179.3(3) 178.9(3) 179.7(3) yes Te3b Te3a Te3b 1_666 . 1_676 90.3(3) 89.7(3) 90.9(3) yes Te3b Te3a Te3b 1_676 . 1_566 179.6(3) 179.5(4) 179.9(3) yes Te3b Te3a Te3b 1_676 . 1_576 89.9(3) 89.5(3) 90.3(3) yes Te3b Te3a Te3b 1_676 . 1_666 90.3(3) 89.7(3) 90.9(3) yes Sm2a Te3b Sm2a 1_444 . 1_544 81.62(12) 81.37(13) 81.87(13) yes Sm2a Te3b Sm2b 1_444 . 1_545 123.9(2) 121.91(19) 125.9(2) yes Sm2a Te3b Sm2b 1_444 . . 124.4(2) 124.1(2) 124.7(2) yes Sm2a Te3b Te3a 1_444 . 1_434 62.4(2) 61.36(19) 63.4(2) yes Sm2a Te3b Te3a 1_444 . 1_444 62.8(2) 62.23(18) 63.29(19) yes Sm2a Te3b Te3a 1_444 . 1_534 117.5(2) 117.3(2) 117.7(2) yes Sm2a Te3b Te3a 1_444 . 1_544 117.8(2) 116.8(2) 118.9(2) yes Sm2a Te3b Sm2a 1_544 . 1_444 81.62(12) 81.37(13) 81.87(13) yes Sm2a Te3b Sm2b 1_544 . 1_545 124.4(2) 124.3(2) 124.6(2) yes Sm2a Te3b Sm2b 1_544 . . 125.0(2) 122.98(18) 127.05(18) yes Sm2a Te3b Te3a 1_544 . 1_434 117.3(2) 116.1(2) 118.4(2) yes Sm2a Te3b Te3a 1_544 . 1_444 117.6(2) 117.3(2) 117.9(2) yes Sm2a Te3b Te3a 1_544 . 1_534 62.39(19) 62.11(19) 62.69(19) yes Sm2a Te3b Te3a 1_544 . 1_544 62.78(19) 61.64(18) 63.92(19) yes Sm2b Te3b Sm2b 1_545 . . 83.31(13) 82.92(13) 83.70(13) yes Sm2b Te3b Te3a 1_545 . 1_434 61.51(19) 60.54(18) 62.48(19) yes Sm2b Te3b Te3a 1_545 . 1_444 117.9(2) 117.8(2) 118.1(2) yes Sm2b Te3b Te3a 1_545 . 1_534 62.09(19) 61.7(2) 62.5(2) yes Sm2b Te3b Te3a 1_545 . 1_544 118.3(2) 117.4(2) 119.3(2) yes Sm2b Te3b Sm2b . . 1_545 83.31(13) 82.92(13) 83.70(13) yes Sm2b Te3b Te3a . . 1_434 117.7(2) 116.8(2) 118.6(2) yes Sm2b Te3b Te3a . . 1_444 61.66(19) 61.20(19) 62.14(19) yes Sm2b Te3b Te3a . . 1_534 118.1(2) 117.7(2) 118.5(2) yes Sm2b Te3b Te3a . . 1_544 62.24(19) 61.31(17) 63.17(18) yes Te3a Te3b Te3a 1_434 . 1_444 90.3(3) 89.7(3) 90.9(3) yes Te3a Te3b Te3a 1_434 . 1_534 89.9(3) 89.6(3) 90.2(3) yes Te3a Te3b Te3a 1_434 . 1_544 179.7(3) 179.4(4) 179.9(2) yes Te3a Te3b Te3a 1_444 . 1_434 90.3(3) 89.7(3) 90.9(3) yes Te3a Te3b Te3a 1_444 . 1_534 179.3(3) 178.9(3) 179.7(2) yes Te3a Te3b Te3a 1_444 . 1_544 89.8(3) 89.2(3) 90.4(3) yes Te3a Te3b Te3a 1_534 . 1_434 89.9(3) 89.6(3) 90.2(3) yes Te3a Te3b Te3a 1_534 . 1_444 179.3(3) 178.9(3) 179.7(2) yes Te3a Te3b Te3a 1_534 . 1_544 90.0(3) 89.6(3) 90.4(3) yes Te3a Te3b Te3a 1_544 . 1_434 179.7(3) 179.4(4) 179.9(2) yes Te3a Te3b Te3a 1_544 . 1_444 89.8(3) 89.2(3) 90.4(3) yes Te3a Te3b Te3a 1_544 . 1_534 90.0(3) 89.6(3) 90.4(3) yes Sm1a Te4a Sm1a . . 1_565 81.82(10) 81.69(10) 81.95(10) yes Sm1a Te4a Te5a . . 1_455 62.37(10) 62.23(10) 62.50(10) yes Sm1a Te4a Te5a . . 1_465 117.41(14) 117.31(15) 117.51(15) yes Sm1a Te4a Te5a . . . 62.32(10) 62.22(10) 62.43(10) yes Sm1a Te4a Te5a . . 1_565 117.64(13) 117.46(13) 117.82(13) yes Sm1a Te4a Sm1a 1_565 . . 81.82(10) 81.69(10) 81.95(10) yes Sm1a Te4a Te5a 1_565 . 1_455 117.53(14) 117.43(14) 117.64(14) yes Sm1a Te4a Te5a 1_565 . 1_465 62.36(10) 62.21(10) 62.51(10) yes Sm1a Te4a Te5a 1_565 . . 117.76(13) 117.70(13) 117.82(13) yes Sm1a Te4a Te5a 1_565 . 1_565 62.31(10) 62.20(10) 62.43(10) yes Te5a Te4a Te5a 1_455 . 1_465 89.89(13) 89.81(13) 89.97(13) yes Te5a Te4a Te5a 1_455 . . 89.74(12) 89.62(12) 89.87(12) yes Te5a Te4a Te5a 1_455 . 1_565 179.75(17) 179.62(18) 179.87(16) yes Te5a Te4a Te5a 1_465 . 1_455 89.89(13) 89.81(13) 89.97(13) yes Te5a Te4a Te5a 1_465 . . 179.62(16) 179.45(16) 179.80(16) yes Te5a Te4a Te5a 1_465 . 1_565 89.96(12) 89.87(12) 90.06(12) yes Te5a Te4a Te5a . . 1_455 89.74(12) 89.62(12) 89.87(12) yes Te5a Te4a Te5a . . 1_465 179.62(16) 179.45(16) 179.80(16) yes Te5a Te4a Te5a . . 1_565 90.40(13) 90.32(13) 90.49(13) yes Te5a Te4a Te5a 1_565 . 1_455 179.75(17) 179.62(18) 179.87(16) yes Te5a Te4a Te5a 1_565 . 1_465 89.96(12) 89.87(12) 90.06(12) yes Te5a Te4a Te5a 1_565 . . 90.40(13) 90.32(13) 90.49(13) yes Sm1b Te4b Sm1b 1_545 . . 82.26(10) 82.17(10) 82.36(10) yes Sm1b Te4b Te5b 1_545 . 1_545 62.21(10) 62.14(10) 62.29(10) yes Sm1b Te4b Te5b 1_545 . . 117.29(14) 117.17(14) 117.42(14) yes Sm1b Te4b Te5b 1_545 . 1_645 62.57(10) 62.46(10) 62.68(10) yes Sm1b Te4b Te5b 1_545 . 1_655 118.17(15) 118.14(15) 118.21(15) yes Sm1b Te4b Sm1b . . 1_545 82.26(10) 82.17(10) 82.36(10) yes Sm1b Te4b Te5b . . 1_545 117.49(14) 117.39(14) 117.59(14) yes Sm1b Te4b Te5b . . . 62.06(10) 62.04(10) 62.09(10) yes Sm1b Te4b Te5b . . 1_645 118.37(15) 118.28(15) 118.46(15) yes Sm1b Te4b Te5b . . 1_655 62.42(10) 62.36(10) 62.48(10) yes Te5b Te4b Te5b 1_545 . . 89.65(13) 89.55(13) 89.75(13) yes Te5b Te4b Te5b 1_545 . 1_645 89.81(13) 89.75(13) 89.87(13) yes Te5b Te4b Te5b 1_545 . 1_655 179.50(17) 179.41(16) 179.59(18) yes Te5b Te4b Te5b . . 1_545 89.65(13) 89.55(13) 89.75(13) yes Te5b Te4b Te5b . . 1_645 179.43(17) 179.37(17) 179.49(17) yes Te5b Te4b Te5b . . 1_655 89.89(13) 89.82(13) 89.97(13) yes Te5b Te4b Te5b 1_645 . 1_545 89.81(13) 89.75(13) 89.87(13) yes Te5b Te4b Te5b 1_645 . . 179.43(17) 179.37(17) 179.49(17) yes Te5b Te4b Te5b 1_645 . 1_655 90.65(13) 90.57(13) 90.72(13) yes Te5b Te4b Te5b 1_655 . 1_545 179.50(17) 179.41(16) 179.59(18) yes Te5b Te4b Te5b 1_655 . . 89.89(13) 89.82(13) 89.97(13) yes Te5b Te4b Te5b 1_655 . 1_645 90.65(13) 90.57(13) 90.72(13) yes Sm1a Te5a Sm1a . . 1_655 81.73(10) 81.65(10) 81.81(10) yes Sm1a Te5a Te4a . . 1_545 62.72(10) 62.66(11) 62.78(11) yes Sm1a Te5a Te4a . . . 62.55(10) 62.38(10) 62.72(10) yes Sm1a Te5a Te4a . . 1_645 117.71(14) 117.65(14) 117.78(14) yes Sm1a Te5a Te4a . . 1_655 117.43(14) 117.30(14) 117.56(14) yes Sm1a Te5a Sm1a 1_655 . . 81.73(10) 81.65(10) 81.81(10) yes Sm1a Te5a Te4a 1_655 . 1_545 117.68(14) 117.54(14) 117.82(14) yes Sm1a Te5a Te4a 1_655 . . 117.39(14) 117.36(14) 117.43(14) yes Sm1a Te5a Te4a 1_655 . 1_645 62.49(10) 62.36(10) 62.62(10) yes Sm1a Te5a Te4a 1_655 . 1_655 62.31(10) 62.15(10) 62.48(10) yes Te4a Te5a Te4a 1_545 . . 90.41(13) 90.29(13) 90.52(13) yes Te4a Te5a Te4a 1_545 . 1_645 89.96(12) 89.90(13) 90.02(13) yes Te4a Te5a Te4a 1_545 . 1_655 179.75(17) 179.65(18) 179.84(17) yes Te4a Te5a Te4a . . 1_545 90.41(13) 90.29(13) 90.52(13) yes Te4a Te5a Te4a . . 1_645 179.62(16) 179.45(16) 179.80(16) yes Te4a Te5a Te4a . . 1_655 89.74(13) 89.71(13) 89.78(13) yes Te4a Te5a Te4a 1_645 . 1_545 89.96(12) 89.90(13) 90.02(13) yes Te4a Te5a Te4a 1_645 . . 179.62(16) 179.45(16) 179.80(16) yes Te4a Te5a Te4a 1_645 . 1_655 89.89(12) 89.74(13) 90.03(13) yes Te4a Te5a Te4a 1_655 . 1_545 179.75(17) 179.65(18) 179.84(17) yes Te4a Te5a Te4a 1_655 . . 89.74(13) 89.71(13) 89.78(13) yes Te4a Te5a Te4a 1_655 . 1_645 89.89(12) 89.74(13) 90.03(13) yes Sm1b Te5b Sm1b 1_455 . . 82.02(10) 81.95(10) 82.08(10) yes Sm1b Te5b Te4b 1_455 . 1_455 62.59(10) 62.44(10) 62.73(10) yes Sm1b Te5b Te4b 1_455 . 1_465 62.26(10) 62.25(10) 62.27(10) yes Sm1b Te5b Te4b 1_455 . . 117.87(14) 117.78(14) 117.97(14) yes Sm1b Te5b Te4b 1_455 . 1_565 117.50(14) 117.43(14) 117.58(14) yes Sm1b Te5b Sm1b . . 1_455 82.02(10) 81.95(10) 82.08(10) yes Sm1b Te5b Te4b . . 1_455 117.56(14) 117.49(14) 117.63(14) yes Sm1b Te5b Te4b . . 1_465 117.19(14) 117.10(14) 117.27(14) yes Sm1b Te5b Te4b . . . 62.38(11) 62.34(11) 62.41(11) yes Sm1b Te5b Te4b . . 1_565 62.06(11) 61.99(11) 62.12(11) yes Te4b Te5b Te4b 1_455 . 1_465 90.65(13) 90.55(13) 90.74(13) yes Te4b Te5b Te4b 1_455 . . 89.89(13) 89.86(13) 89.93(13) yes Te4b Te5b Te4b 1_455 . 1_565 179.50(16) 179.45(17) 179.55(16) yes Te4b Te5b Te4b 1_465 . 1_455 90.65(13) 90.55(13) 90.74(13) yes Te4b Te5b Te4b 1_465 . . 179.43(16) 179.37(16) 179.49(16) yes Te4b Te5b Te4b 1_465 . 1_565 89.81(13) 89.70(13) 89.92(13) yes Te4b Te5b Te4b . . 1_455 89.89(13) 89.86(13) 89.93(13) yes Te4b Te5b Te4b . . 1_465 179.43(16) 179.37(16) 179.49(16) yes Te4b Te5b Te4b . . 1_565 89.65(13) 89.61(13) 89.69(13) yes Te4b Te5b Te4b 1_565 . 1_455 179.50(16) 179.45(17) 179.55(16) yes Te4b Te5b Te4b 1_565 . 1_465 89.81(13) 89.70(13) 89.92(13) yes Te4b Te5b Te4b 1_565 . . 89.65(13) 89.61(13) 89.69(13) yes