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_I #======================================================================= _audit_creation_method 'Jana2006 Version : 02/03/2011' _journal_name_full 'Journal of the American Chemical Society' _journal_year 2013 _journal_volume 135 _journal_page_first 1719 _journal_page_last 1722 _journal_paper_doi https://dx.doi.org/10.1021/ja3120554 #======================================================================= # 2. SUBMISSION DETAILS _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 ;Nb-Nb Interactions Define the Charge Density Wave Structure of 2H-NbSe~2~ ; loop_ _publ_author_name _publ_author_address 'Kanatzidis, Mercouri G.' ;Department of Chemistry 2145 Sheridan Road Northwestern University Evanston IL 60208-3113 USA ; 'Malliakas, Christos D.' ;Department of Chemistry 2145 Sheridan Road Northwestern University Evanston IL 60208-3113 USA Materials Science Division Argonne National Laboratory Argonne Illinois 60439 USA ; #======================================================================= _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. Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. ; #======================================================================= # 5. CHEMICAL DATA _chemical_formula_sum 'Nb1 Se2' _chemical_formula_weight 250.8 #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system hexagonal _space_group_name_H-M_alt 'P 63/m' _space_group_ssg_name P63/m(\a00)(0\b0) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1-x2,x3,-x5,x4-x5 3 -x1+x2,-x1,x3,-x4+x5,-x4 4 -x1,-x2,x3+1/2,-x4,-x5 5 x2,-x1+x2,x3+1/2,x5,-x4+x5 6 x1-x2,x1,x3+1/2,x4-x5,x4 7 -x1,-x2,-x3,-x4,-x5 8 x2,-x1+x2,-x3,x5,-x4+x5 9 x1-x2,x1,-x3,x4-x5,x4 10 x1,x2,-x3+1/2,x4,x5 11 -x2,x1-x2,-x3+1/2,-x5,x4-x5 12 -x1+x2,-x1,-x3+1/2,-x4+x5,-x4 _cell_length_a 3.4583(4) _cell_length_b 3.4583(4) _cell_length_c 12.5425(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 129.91(3) 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 0.510(8) 1 0 0 0 1 0 0 0 1 2 0.490(8) 1 -1 0 0 -1 0 0 0 -1 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.333333 0.000000 0.000000 2 0.000000 0.333333 0.000000 _jana_cell_commen_supercell_matrix_1_1 3 _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 3 _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 1 _jana_cell_commen_t_section_1 0 _jana_cell_commen_t_section_2 0 _cell_formula_units_Z 2 _cell_measurement_temperature 15(3) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.4102 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 218 _exptl_absorpt_coefficient_mu 13.068 _exptl_crystal_description ? _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.001 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.0991 _exptl_absorpt_correction_T_max 0.203 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 15(3) _diffrn_source 'synchrotron' _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'x-ray' _diffrn_radiation_wavelength 0.41328 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector 'CCD, Apex2' _diffrn_detector_area_resol_mean ? _diffrn_detector_type 'Bruker' _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 34733 _diffrn_reflns_theta_min 1.32 _diffrn_reflns_theta_max 32.65 _diffrn_reflns_theta_full 31.28 _diffrn_measured_fraction_theta_max 0.92 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0603 _diffrn_reflns_av_unetI/netI 0.0168 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _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 5401 _reflns_number_gt 2308 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_gt 0.0779 _refine_ls_R_factor_all 0.1199 _refine_ls_wR_factor_ref 0.0929 _refine_ls_goodness_of_fit_ref 1.96 _refine_ls_goodness_of_fit_gt 2.52 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5401 _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.000016I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0408 _refine_ls_shift/su_mean 0.0083 _refine_diff_density_max 7.39 _refine_diff_density_min -8.58 _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 Nb 0.1041 1.7210 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Se 0.2908 0.8678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'APEX2' _computing_cell_refinement 'SAINT' _computing_data_reduction 'SAINT' _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 Nb Nb 0 0 0.25 Uani 0.00229(2) 2 1 d . . . Se Se 0.333333 0.666667 0.116069(11) Uani 0.00233(2) 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 Nb Nb 0.00229(3) 0.00229(3) 0.00231(4) 0.001144(14) 0 0 Se Se 0.00235(3) 0.00235(3) 0.00229(4) 0.001173(14) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff _jana_atom_site_Fourier_wave_vector_q2_coeff 1 1 0 2 0 1 3 1 -1 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 Nbx1 Nb x 1 Nby1 Nb y 1 Nbz1 Nb z 1 Nbx2 Nb x 2 Nby2 Nb y 2 Nbz2 Nb z 2 Nbx3 Nb x 3 Nby3 Nb y 3 Nbz3 Nb z 3 Sex1 Se x 1 Sey1 Se y 1 Sez1 Se z 1 Sex2 Se x 2 Sey2 Se y 2 Sez2 Se z 2 Sex3 Se x 3 Sey3 Se y 3 Sez3 Se z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nbx1 -0.00396(3) -0.00384(3) Nby1 -0.00326(5) -0.00068(6) Nbz1 0 0 Nbx2 0.00070(6) -0.00315(7) Nby2 0.00396(3) -0.00384(3) Nbz2 0 0 Nbx3 0.00326(5) -0.00068(6) Nby3 -0.00070(6) 0.00315(7) Nbz3 0 0 Sex1 -0.00107(2) 0.00046(2) Sey1 -0.00043(5) 0.00027(5) Sez1 -0.000165(6) 0.000439(5) Sex2 0.00064(6) 0.00018(5) Sey2 0.00107(2) 0.00046(2) Sez2 -0.000165(6) -0.000439(5) Sex3 0.00043(5) 0.00027(5) Sey3 -0.00064(6) -0.00018(5) Sez3 -0.000165(6) -0.000439(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 NbU111 Nb U11 1 NbU221 Nb U22 1 NbU331 Nb U33 1 NbU121 Nb U12 1 NbU131 Nb U13 1 NbU231 Nb U23 1 NbU112 Nb U11 2 NbU222 Nb U22 2 NbU332 Nb U33 2 NbU122 Nb U12 2 NbU132 Nb U13 2 NbU232 Nb U23 2 NbU113 Nb U11 3 NbU223 Nb U22 3 NbU333 Nb U33 3 NbU123 Nb U12 3 NbU133 Nb U13 3 NbU233 Nb U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin NbU111 0 0.000300(15) NbU221 0 0 NbU331 0 0 NbU121 -0.000054(14) 0.00018(4) NbU131 0 0 NbU231 0 0 NbU112 0.00011(3) 0.00005(8) NbU222 0 -0.000300(15) NbU332 0 0 NbU122 0.000054(14) -0.00012(4) NbU132 0 0 NbU232 0 0 NbU113 0 0 NbU223 0.00011(3) 0.00005(8) NbU333 0 0 NbU123 0.000054(14) 0.00018(4) NbU133 0 0 NbU233 0 0 #======================================================================= # 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 Nb Nb . 1_44555 3.458(12) 3.410(12) 3.493(12) ? Nb Nb . 1_45555 3.458(12) 3.410(12) 3.493(12) ? Nb Nb . 1_54555 3.4583(8) 3.4102(8) 3.4928(8) ? Nb Nb . 1_56555 3.4583(8) 3.4102(8) 3.4928(8) ? Nb Nb . 1_65555 3.458(12) 3.410(12) 3.493(12) ? Nb Nb . 1_66555 3.458(12) 3.410(12) 3.493(12) ? Nb Se . 1_44555 2.609(7) 2.598(7) 2.627(7) ? Nb Se . 1_54555 2.6094(18) 2.5979(17) 2.6268(19) ? Nb Se . . 2.6094(18) 2.5979(18) 2.6268(18) ? Nb Se . 10_44555 2.609(7) 2.598(7) 2.627(7) ? Nb Se . 10_54555 2.6094(18) 2.5979(17) 2.6268(19) ? Nb Se . 10_55555 2.6094(18) 2.5979(18) 2.6268(18) ? Se Se . 1_44555 3.458(12) 3.449(12) 3.467(12) ? Se Se . 1_45555 3.458(12) 3.449(12) 3.467(12) ? Se Se . 1_54555 3.4583(7) 3.4490(7) 3.4671(7) ? Se Se . 1_56555 3.4583(7) 3.4490(7) 3.4671(7) ? Se Se . 1_65555 3.458(12) 3.449(12) 3.467(12) ? Se Se . 1_66555 3.458(12) 3.449(12) 3.467(12) ? Se Se . 7_56555 3.530(5) 3.525(5) 3.541(5) ? Se Se . 7_66555 3.5304(14) 3.5254(14) 3.5406(14) ? Se Se . 7_67555 3.5304(13) 3.5254(13) 3.5406(13) ? Se Se . 10_55555 3.3597(4) 3.3404(4) 3.3751(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 Nb Nb Nb 1_44555 . 1_45555 60.000(17) 59.209(18) 60.593(17) ? Nb Nb Nb 1_44555 . 1_54555 60.000(17) 59.407(17) 60.791(18) ? Nb Nb Nb 1_44555 . 1_56555 120.00(2) 119.49(2) 120.44(2) ? Nb Nb Nb 1_44555 . 1_65555 120.00(2) 119.49(2) 120.44(2) ? Nb Nb Nb 1_44555 . 1_66555 179.64(18) 179.16(3) 180.0(5) ? Nb Nb Se 1_44555 . 1_44555 48.496(12) 48.008(12) 49.199(13) ? Nb Nb Se 1_44555 . 1_54555 89.999(17) 89.528(17) 90.791(17) ? Nb Nb Se 1_44555 . . 131.502(16) 130.790(16) 131.964(16) ? Nb Nb Se 1_44555 . 10_44555 48.496(12) 48.008(12) 49.199(13) ? Nb Nb Se 1_44555 . 10_54555 89.999(17) 89.528(17) 90.791(17) ? Nb Nb Se 1_44555 . 10_55555 131.502(16) 130.790(16) 131.964(16) ? Nb Nb Nb 1_45555 . 1_54555 120.000(17) 119.315(17) 120.948(17) ? Nb Nb Nb 1_45555 . 1_56555 60.000(17) 59.407(16) 60.791(17) ? Nb Nb Nb 1_45555 . 1_65555 179.64(18) 179.160(18) 180.0(5) ? Nb Nb Nb 1_45555 . 1_66555 120.00(2) 119.31(2) 120.95(2) ? Nb Nb Se 1_45555 . 1_44555 48.496(15) 47.919(15) 48.948(15) ? Nb Nb Se 1_45555 . 1_54555 131.503(13) 130.684(13) 132.135(13) ? Nb Nb Se 1_45555 . . 90.00(2) 89.38(2) 90.94(2) ? Nb Nb Se 1_45555 . 10_44555 48.496(15) 47.919(15) 48.948(15) ? Nb Nb Se 1_45555 . 10_54555 131.503(13) 130.684(13) 132.135(13) ? Nb Nb Se 1_45555 . 10_55555 90.00(2) 89.38(2) 90.94(2) ? Nb Nb Nb 1_54555 . 1_56555 179.64(18) 179.160(18) 180.0(5) ? Nb Nb Nb 1_54555 . 1_65555 60.000(17) 59.209(17) 60.593(16) ? Nb Nb Nb 1_54555 . 1_66555 120.00(2) 119.31(2) 120.95(2) ? Nb Nb Se 1_54555 . 1_44555 90.000(18) 89.383(18) 90.939(18) ? Nb Nb Se 1_54555 . 1_54555 48.496(13) 47.919(13) 48.948(13) ? Nb Nb Se 1_54555 . . 131.503(19) 130.684(19) 132.135(18) ? Nb Nb Se 1_54555 . 10_44555 90.000(18) 89.383(18) 90.939(18) ? Nb Nb Se 1_54555 . 10_54555 48.496(13) 47.919(13) 48.948(13) ? Nb Nb Se 1_54555 . 10_55555 131.503(19) 130.684(19) 132.135(18) ? Nb Nb Nb 1_56555 . 1_65555 120.000(17) 119.494(17) 120.436(17) ? Nb Nb Nb 1_56555 . 1_66555 60.000(18) 59.209(18) 60.593(18) ? Nb Nb Se 1_56555 . 1_44555 90.00(2) 89.53(2) 90.79(2) ? Nb Nb Se 1_56555 . 1_54555 131.502(13) 130.790(13) 131.964(13) ? Nb Nb Se 1_56555 . . 48.496(15) 48.008(15) 49.199(16) ? Nb Nb Se 1_56555 . 10_44555 90.00(2) 89.53(2) 90.79(2) ? Nb Nb Se 1_56555 . 10_54555 131.502(13) 130.790(13) 131.964(13) ? Nb Nb Se 1_56555 . 10_55555 48.496(15) 48.008(15) 49.199(16) ? Nb Nb Nb 1_65555 . 1_66555 60.000(18) 59.407(18) 60.791(18) ? Nb Nb Se 1_65555 . 1_44555 131.502(19) 130.790(19) 131.964(18) ? Nb Nb Se 1_65555 . 1_54555 48.496(13) 48.008(13) 49.199(13) ? Nb Nb Se 1_65555 . . 89.999(18) 89.528(18) 90.791(18) ? Nb Nb Se 1_65555 . 10_44555 131.502(19) 130.790(19) 131.964(18) ? Nb Nb Se 1_65555 . 10_54555 48.496(13) 48.008(13) 49.199(13) ? Nb Nb Se 1_65555 . 10_55555 89.999(18) 89.528(18) 90.791(18) ? Nb Nb Se 1_66555 . 1_44555 131.503(16) 130.684(16) 132.135(16) ? Nb Nb Se 1_66555 . 1_54555 90.000(17) 89.383(18) 90.939(17) ? Nb Nb Se 1_66555 . . 48.496(12) 47.919(12) 48.948(12) ? Nb Nb Se 1_66555 . 10_44555 131.503(16) 130.684(16) 132.135(16) ? Nb Nb Se 1_66555 . 10_54555 90.000(17) 89.383(18) 90.939(17) ? Nb Nb Se 1_66555 . 10_55555 48.496(12) 47.919(12) 48.948(12) ? Se Nb Se 1_44555 . 1_54555 83.008(17) 82.703(17) 83.462(17) ? Se Nb Se 1_44555 . . 83.008(17) 82.703(17) 83.462(17) ? Se Nb Se 1_44555 . 10_44555 80.149(19) 78.963(19) 81.02(2) ? Se Nb Se 1_44555 . 10_54555 135.01(2) 134.08(2) 136.49(2) ? Se Nb Se 1_44555 . 10_55555 135.01(3) 134.08(3) 136.49(3) ? Se Nb Se 1_54555 . . 83.008(17) 82.703(17) 83.462(17) ? Se Nb Se 1_54555 . 10_44555 135.01(2) 134.08(2) 136.49(2) ? Se Nb Se 1_54555 . 10_54555 80.15(2) 78.96(2) 81.02(2) ? Se Nb Se 1_54555 . 10_55555 135.01(2) 134.08(2) 136.49(2) ? Se Nb Se . . 10_44555 135.01(3) 134.08(3) 136.49(3) ? Se Nb Se . . 10_54555 135.01(2) 134.08(2) 136.49(2) ? Se Nb Se . . 10_55555 80.149(19) 78.963(19) 81.02(2) ? Se Nb Se 10_44555 . 10_54555 83.008(17) 82.703(17) 83.462(17) ? Se Nb Se 10_44555 . 10_55555 83.008(17) 82.703(17) 83.462(17) ? Se Nb Se 10_54555 . 10_55555 83.008(17) 82.703(17) 83.462(17) ? Nb Se Nb . . 1_56555 83.008(19) 81.853(19) 83.678(19) ? Nb Se Nb . . 1_66555 83.008(18) 81.853(18) 83.678(19) ? Nb Se Se . . 1_44555 48.496(12) 48.257(13) 48.896(12) ? Nb Se Se . . 1_45555 89.999(18) 89.277(18) 90.673(18) ? Nb Se Se . . 1_54555 48.496(16) 48.197(15) 48.977(16) ? Nb Se Se . . 1_56555 131.504(19) 130.481(19) 132.094(19) ? Nb Se Se . . 1_65555 90.00(2) 89.29(2) 90.64(2) ? Nb Se Se . . 1_66555 131.504(16) 130.830(16) 131.999(17) ? Nb Se Se . . 7_56555 108.334(16) 107.984(16) 108.742(16) ? Nb Se Se . . 7_66555 108.33(2) 107.98(2) 108.95(2) ? Nb Se Se . . 7_67555 164.511(15) 163.893(15) 164.925(14) ? Nb Se Se . . 10_55555 49.926(11) 49.490(11) 50.519(11) ? Nb Se Nb 1_56555 . 1_66555 83.008(19) 81.853(19) 83.678(19) ? Nb Se Se 1_56555 . 1_44555 90.000(17) 89.285(17) 90.636(17) ? Nb Se Se 1_56555 . 1_45555 48.496(13) 48.197(13) 48.977(13) ? Nb Se Se 1_56555 . 1_54555 131.504(14) 130.830(14) 131.999(15) ? Nb Se Se 1_56555 . 1_56555 48.496(13) 48.257(13) 48.896(13) ? Nb Se Se 1_56555 . 1_65555 131.504(14) 130.481(14) 132.094(14) ? Nb Se Se 1_56555 . 1_66555 89.999(17) 89.277(17) 90.673(17) ? Nb Se Se 1_56555 . 7_56555 108.33(2) 107.98(2) 108.95(2) ? Nb Se Se 1_56555 . 7_66555 164.51(2) 163.89(2) 164.92(2) ? Nb Se Se 1_56555 . 7_67555 108.33(2) 107.98(2) 108.74(2) ? Nb Se Se 1_56555 . 10_55555 49.926(14) 49.490(14) 50.519(14) ? Nb Se Se 1_66555 . 1_44555 131.504(16) 130.481(16) 132.094(17) ? Nb Se Se 1_66555 . 1_45555 131.504(19) 130.830(19) 131.999(19) ? Nb Se Se 1_66555 . 1_54555 90.00(2) 89.28(2) 90.67(2) ? Nb Se Se 1_66555 . 1_56555 90.000(18) 89.285(18) 90.636(18) ? Nb Se Se 1_66555 . 1_65555 48.496(16) 48.257(15) 48.896(16) ? Nb Se Se 1_66555 . 1_66555 48.496(12) 48.197(12) 48.977(12) ? Nb Se Se 1_66555 . 7_56555 164.511(15) 163.893(15) 164.925(15) ? Nb Se Se 1_66555 . 7_66555 108.33(2) 107.98(2) 108.74(2) ? Nb Se Se 1_66555 . 7_67555 108.334(16) 107.981(16) 108.950(16) ? Nb Se Se 1_66555 . 10_55555 49.926(11) 49.490(12) 50.519(11) ? Se Se Se 1_44555 . 1_45555 60.000(16) 59.901(16) 60.173(16) ? Se Se Se 1_44555 . 1_54555 60.000(16) 59.871(16) 60.150(16) ? Se Se Se 1_44555 . 1_56555 120.00(2) 119.90(2) 120.05(2) ? Se Se Se 1_44555 . 1_65555 120.00(2) 119.90(2) 120.05(2) ? Se Se Se 1_44555 . 1_66555 179.730(12) 179.417(10) 179.897(11) ? Se Se Se 1_44555 . 7_56555 60.674(10) 60.558(10) 60.890(10) ? Se Se Se 1_44555 . 7_66555 90.000(13) 89.860(13) 90.194(13) ? Se Se Se 1_44555 . 7_67555 119.326(12) 119.026(12) 119.680(12) ? Se Se Se 1_44555 . 10_55555 90.000(9) 89.712(9) 90.288(10) ? Se Se Se 1_45555 . 1_54555 120.000(15) 119.893(15) 120.076(15) ? Se Se Se 1_45555 . 1_56555 60.000(15) 59.871(15) 60.150(15) ? Se Se Se 1_45555 . 1_65555 179.730(11) 179.417(10) 179.897(10) ? Se Se Se 1_45555 . 1_66555 120.00(2) 119.89(2) 120.08(2) ? Se Se Se 1_45555 . 7_56555 60.674(12) 60.557(12) 60.896(12) ? Se Se Se 1_45555 . 7_66555 119.326(12) 119.010(12) 119.685(12) ? Se Se Se 1_45555 . 7_67555 90.000(15) 89.846(15) 90.226(15) ? Se Se Se 1_45555 . 10_55555 90.000(13) 89.712(13) 90.288(13) ? Se Se Se 1_54555 . 1_56555 179.730(11) 179.417(10) 179.897(10) ? Se Se Se 1_54555 . 1_65555 60.000(15) 59.901(15) 60.173(15) ? Se Se Se 1_54555 . 1_66555 120.00(2) 119.89(2) 120.08(2) ? Se Se Se 1_54555 . 7_56555 90.000(13) 89.846(13) 90.226(13) ? Se Se Se 1_54555 . 7_66555 60.674(12) 60.557(12) 60.896(12) ? Se Se Se 1_54555 . 7_67555 119.326(15) 119.010(15) 119.685(15) ? Se Se Se 1_54555 . 10_55555 90.000(13) 89.712(13) 90.288(13) ? Se Se Se 1_56555 . 1_65555 120.000(15) 119.900(15) 120.054(15) ? Se Se Se 1_56555 . 1_66555 60.000(16) 59.901(16) 60.173(16) ? Se Se Se 1_56555 . 7_56555 90.000(15) 89.860(15) 90.194(15) ? Se Se Se 1_56555 . 7_66555 119.326(12) 119.026(12) 119.680(12) ? Se Se Se 1_56555 . 7_67555 60.674(12) 60.558(12) 60.890(12) ? Se Se Se 1_56555 . 10_55555 90.000(13) 89.712(13) 90.288(13) ? Se Se Se 1_65555 . 1_66555 60.000(16) 59.871(16) 60.150(16) ? Se Se Se 1_65555 . 7_56555 119.326(15) 119.026(15) 119.680(15) ? Se Se Se 1_65555 . 7_66555 60.674(12) 60.558(12) 60.890(12) ? Se Se Se 1_65555 . 7_67555 90.000(13) 89.860(13) 90.194(13) ? Se Se Se 1_65555 . 10_55555 90.000(13) 89.712(13) 90.288(13) ? Se Se Se 1_66555 . 7_56555 119.326(12) 119.010(12) 119.685(12) ? Se Se Se 1_66555 . 7_66555 90.000(13) 89.846(13) 90.226(13) ? Se Se Se 1_66555 . 7_67555 60.674(10) 60.557(10) 60.896(10) ? Se Se Se 1_66555 . 10_55555 90.000(9) 89.712(9) 90.288(10) ? Se Se Se 7_56555 . 7_66555 58.653(14) 58.452(14) 58.823(14) ? Se Se Se 7_56555 . 7_67555 58.653(13) 58.452(13) 58.823(13) ? Se Se Se 7_56555 . 10_55555 145.559(15) 145.403(15) 145.870(16) ? Se Se Se 7_66555 . 7_67555 58.653(14) 58.452(14) 58.823(14) ? Se Se Se 7_66555 . 10_55555 145.56(2) 145.40(2) 145.87(2) ? Se Se Se 7_67555 . 10_55555 145.559(15) 145.403(15) 145.870(16) ?