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#\#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_I #======================================================================= _audit_creation_method 'Jana2006 Version : 09/07/2013' _journal_name_full 'Journal of the American Chemical Society' _journal_year 2013 _journal_volume 135 _journal_page_first 15955 _journal_page_last 15962 _journal_paper_doi https://dx.doi.org/10.1021/ja408459k #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Sattelberger, Alfred P.' _publ_contact_author_address ;Department of Chemistry Northwestern University Evanston Illinois 60208 United States Energy Engineering and Systems Analysis Directorate Argonne National Laboratory Argonne Illinois 60439 United States Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; _publ_contact_author_email asattelberger@anl.gov #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;\b-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure, and Physical Properties ; loop_ _publ_author_name _publ_author_address 'Malliakas, Christos D.' ;Department of Chemistry Northwestern University Evanston Illinois 60208 United States Materials Science Division Argonne National Laboratory Argonne Illinois 60439 United States ; 'Poineau, Frederic' ;Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; 'Johnstone, Erik V.' ;Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; 'Weck, Philippe F.' ;Sandia National Laboratories Albuquerque New Mexico 87185 United States ; 'Kim, Eunja' ;Department of Physics and Astronomy University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; 'Scott, Brian L.' ;Materials Physics and Applications Division Los Alamos National Laboratory Los Alamos New Mexico 87545 United States ; 'Forster, Paul M.' ;Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; 'Kanatzidis, Mercouri G.' ;Department of Chemistry Northwestern University Evanston Illinois 60208 United States Materials Science Division Argonne National Laboratory Argonne Illinois 60439 United States ; 'Czerwinski, Kenneth R.' ;Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; 'Sattelberger, Alfred P.' ;Department of Chemistry Northwestern University Evanston Illinois 60208 United States Energy Engineering and Systems Analysis Directorate Argonne National Laboratory Argonne Illinois 60439 United States Department of Chemistry University of Nevada Las Vegas Las Vegas Nevada 89154 United States ; #======================================================================= # 4. TEXT _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. ; #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Cl2 Tc1' _chemical_formula_weight 167.9 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'I2/m(1/21/2\g)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x1-x2+x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3,x1+x2-x4+1/2 5 x1+1/2,x2+1/2,x3+1/2,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x1-x2+x4+1/2 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x1+x2-x4+1/2 _cell_length_a 8.5908(14) _cell_length_b 8.5908(14) _cell_length_c 3.4251(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 252.78(7) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.317(6) 1 0 0 0 1 0 0 0 1 2 0.683(6) 0 -1 0 1 0 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.500000 0.500000 0.250000 _jana_cell_commen_supercell_matrix_1_1 2 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 2 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 4 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 4 _cell_measurement_reflns_used 7782 _cell_measurement_theta_min 3.24 _cell_measurement_theta_max 35.24 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.4106 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 308 _exptl_absorpt_coefficient_mu 7.399 _exptl_crystal_description ? _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour Black _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'X-Shape2' _exptl_absorpt_correction_T_min 0.3403 _exptl_absorpt_correction_T_max 0.8447 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type 'STOE' _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 360 frames, detector distance = 60 mm ; _diffrn_reflns_number 4977 _diffrn_reflns_theta_min 4.03 _diffrn_reflns_theta_max 34.33 _diffrn_reflns_theta_full 30.33 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0542 _diffrn_reflns_av_unetI/netI 0.0245 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _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_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 1610 _reflns_number_gt 1445 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0787 _refine_ls_wR_factor_gt 0.2114 _refine_ls_R_factor_all 0.0900 _refine_ls_wR_factor_ref 0.2211 _refine_ls_goodness_of_fit_ref 1.99 _refine_ls_goodness_of_fit_gt 2.01 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1610 _refine_ls_number_parameters 55 _refine_ls_number_restraints 0 _refine_ls_number_constraints 20 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0064I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0464 _refine_ls_shift/su_mean 0.0111 _refine_diff_density_max 8.92 _refine_diff_density_min -5.98 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 3300(400) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_R_factor_all _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main Reflections' 568 0.0494 0.0480 0.1237 Sat1 '1st-order satellites' 1042 0.1533 0.1288 0.3006 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Tc -1.4390 0.7593 '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 ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 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 Tc1 Tc 0.10744(17) 0.43681(18) 0 Uani 0.0141(4) 8 0.25 d . . . Tc2 Tc -0.06279(15) 0.39314(15) 0 Uani 0.0141(4) 8 0.25 d . . . Cl1 Cl 0.0662(3) 0.2459(3) 0.5 Uani 0.0072(6) 4 1 d . . . Cl2 Cl 0.2540(3) 0.5655(3) 0.5 Uani 0.0075(6) 4 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 Tc1 Tc 0.0155(8) 0.0133(8) 0.0135(7) -0.0018(6) 0.002(2) -0.004(2) Tc2 Tc 0.0155(8) 0.0133(8) 0.0135(7) -0.0018(6) 0.002(2) -0.004(2) Cl1 Cl 0.0087(11) 0.0066(12) 0.0062(9) 0.0014(9) 0 0 Cl2 Cl 0.0064(11) 0.0092(12) 0.0070(10) -0.0001(9) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_crenel_ortho_func_id _jana_atom_site_crenel_ortho_func_c _jana_atom_site_crenel_ortho_func_w _jana_atom_site_crenel_ortho_func_eps 1 0.020000 0.500000 0.950000 2 0.420000 0.500000 0.950000 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Tc1 0.02 0.5 Tc2 0.42 0.5 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 Cl1x1 Cl1 x 1 Cl1y1 Cl1 y 1 Cl1z1 Cl1 z 1 Cl2x1 Cl2 x 1 Cl2y1 Cl2 y 1 Cl2z1 Cl2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cl1x1 0.0017(4) -0.0011(2) Cl1y1 -0.0008(3) 0.0006(2) Cl1z1 0.0071(5) 0.0106(8) Cl2x1 0.0012(2) 0.0019(4) Cl2y1 0.0019(2) 0.0030(3) Cl2z1 -0.0143(8) 0.0091(5) 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 Cl1U111 Cl1 U11 1 Cl1U221 Cl1 U22 1 Cl1U331 Cl1 U33 1 Cl1U121 Cl1 U12 1 Cl1U131 Cl1 U13 1 Cl1U231 Cl1 U23 1 Cl2U111 Cl2 U11 1 Cl2U221 Cl2 U22 1 Cl2U331 Cl2 U33 1 Cl2U121 Cl2 U12 1 Cl2U131 Cl2 U13 1 Cl2U231 Cl2 U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Cl1U111 0.0039(13) -0.0026(8) Cl1U221 -0.0002(10) 0.0001(6) Cl1U331 0.0028(10) -0.0019(7) Cl1U121 -0.0020(8) 0.0013(6) Cl1U131 0.0016(6) 0.0024(8) Cl1U231 -0.0012(5) -0.0018(7) Cl2U111 0.0003(8) 0.0004(13) Cl2U221 0.0002(7) 0.0002(10) Cl2U331 0.0028(7) 0.0045(10) Cl2U121 -0.0012(5) -0.0019(8) Cl2U131 -0.0029(8) 0.0018(5) Cl2U231 -0.0020(8) 0.0013(5) loop_ _jana_atom_site_U_crenel_ortho_atom_site_label _jana_atom_site_U_crenel_ortho_tens_elem _jana_atom_site_U_crenel_ortho_id _jana_atom_site_U_crenel_ortho_param_order _jana_atom_site_U_crenel_ortho_param_coeff Tc1 U11 1 1 -0.0098(8) Tc1 U22 1 1 -0.0078(10) Tc1 U33 1 1 -0.0073(8) Tc1 U12 1 1 0.0026(6) Tc1 U13 1 1 -0.0010(8) Tc1 U23 1 1 0.0001(7) Tc1 U11 1 2 0.0194(11) Tc1 U22 1 2 0.0166(11) Tc1 U33 1 2 0.0191(7) Tc1 U12 1 2 -0.0016(10) Tc1 U13 1 2 0.0020(15) Tc1 U23 1 2 -0.0021(13) Tc2 U11 2 1 -0.0098(8) Tc2 U22 2 1 -0.0078(10) Tc2 U33 2 1 -0.0073(8) Tc2 U12 2 1 0.0026(6) Tc2 U13 2 1 -0.0010(8) Tc2 U23 2 1 0.0001(7) Tc2 U11 2 2 0.0194(11) Tc2 U22 2 2 0.0166(11) Tc2 U33 2 2 0.0191(7) Tc2 U12 2 2 -0.0016(10) Tc2 U13 2 2 0.0020(15) Tc2 U23 2 2 -0.0021(13) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Tc1 Tc1 . 2_5655 2.142(2) 2.142(2) 2.142(2) ? Tc1 Tc1 . 3_5655 2.142(2) 2.142(2) 2.142(2) ? Tc1 Cl1 . 1_5545 2.420(3) 2.417(3) 2.422(3) ? Tc1 Cl1 . . 2.400(3) 2.378(3) 2.422(3) ? Tc1 Cl2 . 1_5545 2.425(3) 2.408(3) 2.442(3) ? Tc1 Cl2 . . 2.413(3) 2.384(3) 2.442(3) ? Tc2 Tc2 . 2_5655 2.1295(18) 2.1295(18) 2.1295(18) ? Tc2 Tc2 . 3_5655 2.1295(18) 2.1295(18) 2.1295(18) ? Tc2 Cl1 . 1_5545 2.391(3) 2.369(3) 2.413(3) ? Tc2 Cl1 . . 2.378(3) 2.369(3) 2.387(3) ? Tc2 Cl2 . 2_5645 2.394(3) 2.364(3) 2.423(3) ? Tc2 Cl2 . 2_5655 2.370(3) 2.364(3) 2.376(3) ? # Tc11 Tc11 . 2_6755 2.142(2) 2.142(2) 2.142(2) ? # Tc11 Tc11 . 3_6765 2.142(2) 2.142(2) 2.142(2) ? # Tc11 Cl11 . 1_5545 2.415(3) 2.401(3) 2.429(3) ? # Tc11 Cl11 . . 2.415(3) 2.401(3) 2.429(3) ? # Tc11 Cl21 . 1_5545 2.429(3) 2.420(3) 2.437(3) ? # Tc11 Cl21 . . 2.429(3) 2.420(3) 2.437(3) ? # Tc21 Tc21 . 2_6755 2.1295(18) 2.1295(18) 2.1295(18) ? # Tc21 Tc21 . 3_6765 2.1295(18) 2.1295(18) 2.1295(18) ? # Tc21 Cl11 . 1_5545 2.378(3) 2.369(3) 2.387(3) ? # Tc21 Cl11 . . 2.378(3) 2.369(3) 2.387(3) ? # Tc21 Cl21 . 2_6745 2.375(3) 2.358(3) 2.391(3) ? # Tc21 Cl21 . 2_6755 2.375(3) 2.358(3) 2.391(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Tc1 Tc1 Tc1 2_5655 . 3_5655 0.0(5) 0.0(5) 0.0(5) ? Tc1 Tc1 Cl1 2_5655 . 1_5545 102.55(10) 102.23(10) 102.87(10) ? Tc1 Tc1 Cl1 2_5655 . . 102.99(10) 102.87(10) 103.11(10) ? Tc1 Tc1 Cl2 2_5655 . 1_5545 102.50(11) 102.42(11) 102.57(11) ? Tc1 Tc1 Cl2 2_5655 . . 102.58(11) 102.42(11) 102.73(11) ? Tc1 Tc1 Cl1 3_5655 . 1_5545 102.87(10) 102.87(10) 102.87(10) ? Tc1 Tc1 Cl1 3_5655 . . 102.87(10) 102.87(10) 102.87(10) ? Tc1 Tc1 Cl2 3_5655 . 1_5545 102.42(11) 102.42(11) 102.42(11) ? Tc1 Tc1 Cl2 3_5655 . . 102.42(11) 102.42(11) 102.42(11) ? Cl1 Tc1 Cl1 1_5545 . . 91.63(11) 91.17(11) 92.09(11) ? Cl1 Tc1 Cl2 1_5545 . 1_5545 82.18(11) 81.81(11) 82.55(11) ? Cl1 Tc1 Cl2 1_5545 . . 154.85(14) 154.71(14) 154.99(15) ? Cl1 Tc1 Cl2 . . 1_5545 154.49(14) 154.27(14) 154.71(15) ? Cl1 Tc1 Cl2 . . . 83.64(11) 82.55(11) 84.73(11) ? Cl2 Tc1 Cl2 1_5545 . . 91.52(12) 91.25(12) 91.79(12) ? Tc2 Tc2 Tc2 2_5655 . 3_5655 0.0(5) 0.0(5) 0.0(5) ? Tc2 Tc2 Cl1 2_5655 . 1_5545 102.81(9) 102.69(9) 102.93(9) ? Tc2 Tc2 Cl1 2_5655 . . 102.86(9) 102.78(9) 102.93(9) ? Tc2 Tc2 Cl2 2_5655 . 2_5645 102.06(10) 101.91(10) 102.21(11) ? Tc2 Tc2 Cl2 2_5655 . 2_5655 102.81(11) 102.21(11) 103.40(11) ? Tc2 Tc2 Cl1 3_5655 . 1_5545 102.93(9) 102.93(9) 102.93(9) ? Tc2 Tc2 Cl1 3_5655 . . 102.93(9) 102.93(9) 102.93(9) ? Tc2 Tc2 Cl2 3_5655 . 2_5645 102.21(11) 102.21(11) 102.21(11) ? Tc2 Tc2 Cl2 3_5655 . 2_5655 102.21(11) 102.21(11) 102.21(11) ? Cl1 Tc2 Cl1 1_5545 . . 90.75(11) 90.45(11) 91.05(11) ? Cl1 Tc2 Cl2 1_5545 . 2_5645 83.25(11) 82.16(11) 84.35(11) ? Cl1 Tc2 Cl2 1_5545 . 2_5655 154.36(14) 153.86(14) 154.86(14) ? Cl1 Tc2 Cl2 . . 2_5645 155.06(14) 154.86(14) 155.26(13) ? Cl1 Tc2 Cl2 . . 2_5655 84.48(11) 84.35(11) 84.62(11) ? Cl2 Tc2 Cl2 2_5645 . 2_5655 90.53(12) 89.98(12) 91.07(11) ? Tc1 Cl1 Tc1 . . 1_5565 91.05(12) 91.05(12) 91.05(12) ? Tc1 Cl1 Tc1 . . 4_5555 0.0(5) 0.0(5) 0.0(5) ? Tc1 Cl1 Tc1 . . 4_5565 91.05(12) 91.05(13) 91.05(12) ? Tc1 Cl1 Tc2 . . . 36.95(6) 36.95(6) 36.95(6) ? Tc1 Cl1 Tc2 . . 4_5565 102.23(14) 102.23(14) 102.23(14) ? Tc1 Cl1 Tc1 1_5565 . 4_5565 0.0(5) 0.0(5) 0.0(5) ? Tc1 Cl1 Tc2 1_5565 . . 102.56(14) 102.23(13) 102.89(14) ? Tc1 Cl1 Tc2 1_5565 . 1_5565 36.42(6) 36.42(6) 36.42(6) ? Tc1 Cl1 Tc2 1_5565 . 4_5555 102.89(14) 102.89(14) 102.89(14) ? Tc1 Cl1 Tc1 4_5555 . 4_5565 91.05(13) 91.05(13) 91.05(13) ? Tc1 Cl1 Tc2 4_5555 . 1_5565 102.89(13) 102.89(13) 102.89(13) ? Tc1 Cl1 Tc2 4_5555 . 4_5555 36.42(6) 36.42(6) 36.42(6) ? Tc1 Cl1 Tc2 4_5555 . 4_5565 102.56(14) 102.23(14) 102.89(13) ? Tc1 Cl1 Tc2 4_5565 . . 102.23(13) 102.23(13) 102.23(13) ? Tc1 Cl1 Tc2 4_5565 . 4_5565 36.95(6) 36.95(6) 36.95(6) ? Tc2 Cl1 Tc2 . . 1_5565 91.48(14) 91.48(14) 91.48(14) ? Tc2 Cl1 Tc2 . . 4_5555 0.0(5) 0.0(5) 0.0(5) ? Tc2 Cl1 Tc2 1_5565 . 4_5555 91.48(13) 91.48(12) 91.48(14) ? Tc2 Cl1 Tc2 1_5565 . 4_5565 0.0(5) 0.0(5) 0.0(5) ? Tc2 Cl1 Tc2 4_5555 . 4_5565 91.48(12) 91.48(12) 91.48(12) ? Tc1 Cl2 Tc1 . . 1_5565 90.42(12) 90.42(12) 90.42(12) ? Tc1 Cl2 Tc1 . . 4_5555 0.0(5) 0.0(5) 0.0(5) ? Tc1 Cl2 Tc1 . . 4_5565 90.42(13) 90.42(14) 90.42(12) ? Tc1 Cl2 Tc2 . . 2_5655 37.00(7) 37.00(7) 37.00(7) ? Tc1 Cl2 Tc2 . . 3_5665 101.94(15) 101.94(15) 101.94(15) ? Tc1 Cl2 Tc1 1_5565 . 4_5565 0.0(5) 0.0(5) 0.0(5) ? Tc1 Cl2 Tc2 1_5565 . 2_5655 102.63(14) 101.94(13) 103.31(15) ? Tc1 Cl2 Tc2 1_5565 . 2_5665 36.43(6) 36.43(6) 36.43(6) ? Tc1 Cl2 Tc2 1_5565 . 3_5655 103.31(15) 103.31(15) 103.31(15) ? Tc1 Cl2 Tc1 4_5555 . 4_5565 90.42(14) 90.42(14) 90.42(14) ? Tc1 Cl2 Tc2 4_5555 . 2_5665 103.31(13) 103.31(13) 103.31(13) ? Tc1 Cl2 Tc2 4_5555 . 3_5655 36.43(6) 36.43(6) 36.43(6) ? Tc1 Cl2 Tc2 4_5555 . 3_5665 102.63(14) 101.94(15) 103.31(13) ? Tc1 Cl2 Tc2 4_5565 . 2_5655 101.94(13) 101.94(13) 101.94(13) ? Tc1 Cl2 Tc2 4_5565 . 3_5665 37.00(6) 37.00(6) 37.00(6) ? Tc2 Cl2 Tc2 2_5655 . 2_5665 91.35(14) 91.35(14) 91.35(14) ? Tc2 Cl2 Tc2 2_5655 . 3_5655 0.0(5) 0.0(5) 0.0(5) ? Tc2 Cl2 Tc2 2_5665 . 3_5655 91.35(13) 91.35(14) 91.35(12) ? Tc2 Cl2 Tc2 2_5665 . 3_5665 0.0(5) 0.0(5) 0.0(5) ? Tc2 Cl2 Tc2 3_5655 . 3_5665 91.35(12) 91.35(12) 91.35(12) ? # Tc11 Tc11 Tc11 2_6755 . 3_6765 0.0(5) 0.0(5) 0.0(5) ? # Tc11 Tc11 Cl11 2_6755 . 1_5545 102.81(10) 102.50(9) 103.12(10) ? # Tc11 Tc11 Cl11 2_6755 . . 102.81(10) 102.50(9) 103.12(10) ? # Tc11 Tc11 Cl21 2_6755 . 1_5545 102.49(11) 102.43(11) 102.54(11) ? # Tc11 Tc11 Cl21 2_6755 . . 102.49(11) 102.43(11) 102.54(11) ? # Tc11 Tc11 Cl11 3_6765 . 1_5545 102.81(10) 102.50(9) 103.12(10) ? # Tc11 Tc11 Cl11 3_6765 . . 102.81(10) 102.50(9) 103.12(10) ? # Tc11 Tc11 Cl21 3_6765 . 1_5545 102.49(11) 102.43(11) 102.54(11) ? # Tc11 Tc11 Cl21 3_6765 . . 102.49(11) 102.43(11) 102.54(11) ? # Cl11 Tc11 Cl11 1_5545 . . 91.82(11) 91.82(11) 91.82(11) ? # Cl11 Tc11 Cl21 1_5545 . 1_5545 82.76(11) 81.74(11) 83.78(11) ? # Cl11 Tc11 Cl21 1_5545 . . 154.68(14) 154.43(15) 154.92(14) ? # Cl11 Tc11 Cl21 . . 1_5545 154.68(14) 154.43(15) 154.92(14) ? # Cl11 Tc11 Cl21 . . . 82.76(11) 81.74(11) 83.78(11) ? # Cl21 Tc11 Cl21 1_5545 . . 91.63(12) 91.63(12) 91.63(12) ? # Tc21 Tc21 Tc21 2_6755 . 3_6765 0.0(5) 0.0(5) 0.0(5) ? # Tc21 Tc21 Cl11 2_6755 . 1_5545 102.87(9) 102.84(9) 102.91(9) ? # Tc21 Tc21 Cl11 2_6755 . . 102.87(9) 102.84(9) 102.91(9) ? # Tc21 Tc21 Cl21 2_6755 . 2_6745 102.34(11) 101.81(10) 102.87(11) ? # Tc21 Tc21 Cl21 2_6755 . 2_6755 102.34(11) 101.81(10) 102.87(11) ? # Tc21 Tc21 Cl11 3_6765 . 1_5545 102.87(9) 102.84(9) 102.91(9) ? # Tc21 Tc21 Cl11 3_6765 . . 102.87(9) 102.84(9) 102.91(9) ? # Tc21 Tc21 Cl21 3_6765 . 2_6745 102.34(11) 101.81(10) 102.87(11) ? # Tc21 Tc21 Cl21 3_6765 . 2_6755 102.34(11) 101.81(10) 102.87(11) ? # Cl11 Tc21 Cl11 1_5545 . . 90.62(11) 90.62(11) 90.62(11) ? # Cl11 Tc21 Cl21 1_5545 . 2_6745 84.07(11) 83.18(11) 84.95(11) ? # Cl11 Tc21 Cl21 1_5545 . 2_6755 154.76(14) 154.25(14) 155.27(14) ? # Cl11 Tc21 Cl21 . . 2_6745 154.76(14) 154.25(14) 155.27(14) ? # Cl11 Tc21 Cl21 . . 2_6755 84.07(11) 83.18(11) 84.95(11) ? # Cl21 Tc21 Cl21 2_6745 . 2_6755 90.30(11) 90.30(11) 90.30(11) ? # Tc11 Cl11 Tc11 . . 1_5565 91.02(13) 91.02(13) 91.02(13) ? # Tc11 Cl11 Tc11 . . 4_5565 0.0(5) 0.0(5) 0.0(5) ? # Tc11 Cl11 Tc11 . . 4_5575 91.02(13) 91.02(13) 91.02(13) ? # Tc11 Cl11 Tc21 . . 1_5565 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc21 . . 4_5575 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc11 1_5565 . 4_5565 91.02(13) 91.02(13) 91.02(13) ? # Tc11 Cl11 Tc11 1_5565 . 4_5575 0.0(5) 0.0(5) 0.0(5) ? # Tc11 Cl11 Tc21 1_5565 . . 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc21 1_5565 . 4_5565 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc11 4_5565 . 4_5575 91.02(13) 91.02(13) 91.02(13) ? # Tc11 Cl11 Tc21 4_5565 . 1_5565 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc21 4_5565 . 4_5575 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc21 4_5575 . . 102.55(13) 102.55(13) 102.55(13) ? # Tc11 Cl11 Tc21 4_5575 . 4_5565 102.55(13) 102.55(13) 102.55(13) ? # Tc21 Cl11 Tc21 . . 1_5565 91.67(13) 91.67(13) 91.67(13) ? # Tc21 Cl11 Tc21 . . 4_5565 0.0(5) 0.0(5) 0.0(5) ? # Tc21 Cl11 Tc21 . . 4_5575 91.67(13) 91.67(13) 91.67(13) ? # Tc21 Cl11 Tc21 1_5565 . 4_5565 91.67(13) 91.67(13) 91.67(13) ? # Tc21 Cl11 Tc21 1_5565 . 4_5575 0.0(5) 0.0(5) 0.0(5) ? # Tc21 Cl11 Tc21 4_5565 . 4_5575 91.67(13) 91.67(13) 91.67(13) ? # Tc11 Cl21 Tc11 . . 1_5565 90.09(13) 90.09(13) 90.09(13) ? # Tc11 Cl21 Tc11 . . 4_5565 0.0(5) 0.0(5) 0.0(5) ? # Tc11 Cl21 Tc11 . . 4_5575 90.09(13) 90.09(13) 90.09(13) ? # Tc11 Cl21 Tc21 . . 2_6765 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc21 . . 3_6775 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc11 1_5565 . 4_5565 90.09(13) 90.09(13) 90.09(13) ? # Tc11 Cl21 Tc11 1_5565 . 4_5575 0.0(5) 0.0(5) 0.0(5) ? # Tc11 Cl21 Tc21 1_5565 . 2_6755 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc21 1_5565 . 3_6765 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc11 4_5565 . 4_5575 90.09(13) 90.09(13) 90.09(13) ? # Tc11 Cl21 Tc21 4_5565 . 2_6765 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc21 4_5565 . 3_6775 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc21 4_5575 . 2_6755 102.61(13) 102.61(13) 102.61(13) ? # Tc11 Cl21 Tc21 4_5575 . 3_6765 102.61(13) 102.61(13) 102.61(13) ? # Tc21 Cl21 Tc21 2_6755 . 2_6765 91.48(13) 91.48(13) 91.48(13) ? # Tc21 Cl21 Tc21 2_6755 . 3_6765 0.0(5) 0.0(5) 0.0(5) ? # Tc21 Cl21 Tc21 2_6755 . 3_6775 91.48(13) 91.48(13) 91.48(13) ? # Tc21 Cl21 Tc21 2_6765 . 3_6765 91.48(13) 91.48(13) 91.48(13) ? # Tc21 Cl21 Tc21 2_6765 . 3_6775 0.0(5) 0.0(5) 0.0(5) ? # Tc21 Cl21 Tc21 3_6765 . 3_6775 91.48(13) 91.48(13) 91.48(13) ?