#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 21/10/2011' #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'niobium diselenide' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Nb1.085 Se2' _chemical_formula_weight 258.7 _chemical_melting_point ? _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3 m' _symmetry_space_group_name_Hall 'R 3 -2"' _symmetry_Int_Tables_number 160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -y,-x,z 5 -x+y,y,z 6 x,x-y,z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+1/3 11 -x+y+2/3,y+1/3,z+1/3 12 x+2/3,x-y+1/3,z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+2/3 17 -x+y+1/3,y+2/3,z+2/3 18 x+1/3,x-y+2/3,z+2/3 _cell_length_a 3.4670(4) _cell_length_b 3.4670(4) _cell_length_c 18.866(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 196.39(4) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 1 0.85(8) 1 0 0 0 1 0 0 0 1 2 0.15(8) -1 0 0 0 -1 0 0 0 -1 _cell_formula_units_Z 3 _cell_measurement_reflns_used 945 _cell_measurement_theta_min 3.24 _cell_measurement_theta_max 29.79 _cell_measurement_temperature 150 _cell_special_details ? _exptl_crystal_density_diffrn 6.5628 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 337 _exptl_absorpt_coefficient_mu 32.358 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour 'red' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA' _exptl_absorpt_correction_T_min 0.3684 _exptl_absorpt_correction_T_max 0.7460 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 150 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 947 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 29.86 _diffrn_reflns_theta_full 29.86 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; The refinement was carried out against all reflections. The conventional R-factor is always based on F. The goodness of fit as well as the weighted R-factor are based on F and F^2^ for refinement carried out on F and F^2^, respectively. The threshold expression is used only for calculating R-factors etc. and it is not relevant to the choice of reflections for refinement. The crystal studied was twinned by inversion with a refined twin domain fraction of 0.85(8):0.15(8). The overlaps of reflection between the twin domains were calculated by Jana2006 software using the twinning matrix and user- defined treshold 0.1\% for full overlap and 0.3\% for full separation. Due to no support for twinning in the official CIF dictionary the twinning matrix has been saved in the CIF file using special _jana_cell_twin_matrix keyword. The program used for refinement, Jana2006, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger than the ones from the SHELX program. ; _reflns_number_total 188 _reflns_number_gt 176 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_gt 0.0794 _refine_ls_R_factor_all 0.0736 _refine_ls_wR_factor_ref 0.0839 _refine_ls_goodness_of_fit_ref 3.69 _refine_ls_goodness_of_fit_gt 3.63 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 188 _refine_ls_number_parameters 15 _refine_ls_number_restraints 0 _refine_ls_number_constraints 3 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 4.24 _refine_diff_density_min -9.06 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; 90 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.15(8) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Nb -2.0727 0.6215 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'Bruker APEX2 (Bruker, 2006)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2006)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'Jana2006 (Pet\et al., 2006)' _computing_molecular_graphics 'DIAMOND Version. 3.2 (Brandenburg, K. 2005)' _computing_publication_material 'JANA2006 (Pet\et al., 2006)' #======================================================================= # 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_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0.333333 0.666667 0.5123(6) Uani 0.0078(11) 3 0.97(2) d . . . Se1 Se 0.666667 0.333333 0.4237(6) Uani 0.0093(10) 3 1 d . . . Se2 Se 0.666667 0.333333 0.6009(5) Uani 0.0132(12) 3 1 d . . . Nb2 Nb 0.333333 0.666667 0.3343(13) Uani 0.0078(11) 3 0.118(13) 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 Nb1 Nb 0.0034(13) 0.0034(13) 0.0166(17) 0.0017(7) 0 0 Se1 Se 0.0037(12) 0.0037(12) 0.020(2) 0.0018(6) 0 0 Se2 Se 0.0102(16) 0.0102(16) 0.0191(18) 0.0051(8) 0 0 Nb2 Nb 0.0034(13) 0.0034(13) 0.0166(17) 0.0017(7) 0 0 #======================================================================= # 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 _geom_bond_publ_flag Nb1 Nb1 . 1_445 3.4670(12) ? Nb1 Nb1 . 1_455 3.4670(8) ? Nb1 Nb1 . 1_545 3.4670(8) ? Nb1 Nb1 . 1_565 3.4670(8) ? Nb1 Nb1 . 1_655 3.4670(8) ? Nb1 Nb1 . 1_665 3.4670(12) ? Nb1 Se1 . 1_455 2.608(10) ? Nb1 Se1 . . 2.608(10) ? Nb1 Se1 . 1_565 2.608(10) ? Nb1 Se2 . 1_455 2.608(9) ? Nb1 Se2 . . 2.608(9) ? Nb1 Se2 . 1_565 2.608(9) ? Nb1 Nb2 . . 3.36(2) ? Se1 Se1 . 1_445 3.4670(12) ? Se1 Se1 . 1_455 3.4670(8) ? Se1 Se1 . 1_545 3.4670(8) ? Se1 Se1 . 1_565 3.4670(8) ? Se1 Se1 . 1_655 3.4670(8) ? Se1 Se1 . 1_665 3.4670(12) ? Se1 Se2 . . 3.343(15) ? Se1 Nb2 . 1_545 2.621(14) ? Se1 Nb2 . . 2.621(14) ? Se1 Nb2 . 1_655 2.621(14) ? Se2 Se2 . 1_445 3.4670(12) ? Se2 Se2 . 1_455 3.4670(8) ? Se2 Se2 . 1_545 3.4670(8) ? Se2 Se2 . 1_565 3.4670(8) ? Se2 Se2 . 1_655 3.4670(8) ? Se2 Se2 . 1_665 3.4670(12) ? Se2 Nb2 . 7_445 2.362(11) ? Se2 Nb2 . 7_545 2.362(11) ? Se2 Nb2 . 7_555 2.362(11) ? Nb2 Nb2 . 1_445 3.4670(12) ? Nb2 Nb2 . 1_455 3.4670(8) ? Nb2 Nb2 . 1_545 3.4670(8) ? Nb2 Nb2 . 1_565 3.4670(8) ? Nb2 Nb2 . 1_655 3.4670(8) ? Nb2 Nb2 . 1_665 3.4670(12) ? 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 _geom_angle_publ_flag Nb1 Nb1 Nb1 1_445 . 1_455 60.000(10) ? Nb1 Nb1 Nb1 1_445 . 1_545 60.000(10) ? Nb1 Nb1 Nb1 1_445 . 1_565 120.000(10) ? Nb1 Nb1 Nb1 1_445 . 1_655 120.000(10) ? Nb1 Nb1 Nb1 1_445 . 1_665 180.0(5) ? Nb1 Nb1 Se1 1_445 . 1_455 48.3(2) ? Nb1 Nb1 Se1 1_445 . . 90.00(17) ? Nb1 Nb1 Se1 1_445 . 1_565 131.7(4) ? Nb1 Nb1 Se2 1_445 . 1_455 48.3(2) ? Nb1 Nb1 Se2 1_445 . . 90.00(17) ? Nb1 Nb1 Se2 1_445 . 1_565 131.7(4) ? Nb1 Nb1 Nb2 1_445 . . 90.0(3) ? Nb1 Nb1 Nb1 1_455 . 1_545 120.000(8) ? Nb1 Nb1 Nb1 1_455 . 1_565 60.000(8) ? Nb1 Nb1 Nb1 1_455 . 1_655 180.0(5) ? Nb1 Nb1 Nb1 1_455 . 1_665 120.000(10) ? Nb1 Nb1 Se1 1_455 . 1_455 48.3(2) ? Nb1 Nb1 Se1 1_455 . . 131.7(4) ? Nb1 Nb1 Se1 1_455 . 1_565 90.00(17) ? Nb1 Nb1 Se2 1_455 . 1_455 48.3(2) ? Nb1 Nb1 Se2 1_455 . . 131.7(4) ? Nb1 Nb1 Se2 1_455 . 1_565 90.00(17) ? Nb1 Nb1 Nb2 1_455 . . 90.0(3) ? Nb1 Nb1 Nb1 1_545 . 1_565 180.0(5) ? Nb1 Nb1 Nb1 1_545 . 1_655 60.000(8) ? Nb1 Nb1 Nb1 1_545 . 1_665 120.000(10) ? Nb1 Nb1 Se1 1_545 . 1_455 90.00(17) ? Nb1 Nb1 Se1 1_545 . . 48.3(2) ? Nb1 Nb1 Se1 1_545 . 1_565 131.7(4) ? Nb1 Nb1 Se2 1_545 . 1_455 90.00(17) ? Nb1 Nb1 Se2 1_545 . . 48.3(2) ? Nb1 Nb1 Se2 1_545 . 1_565 131.7(4) ? Nb1 Nb1 Nb2 1_545 . . 90.0(3) ? Nb1 Nb1 Nb1 1_565 . 1_655 120.000(8) ? Nb1 Nb1 Nb1 1_565 . 1_665 60.000(10) ? Nb1 Nb1 Se1 1_565 . 1_455 90.00(17) ? Nb1 Nb1 Se1 1_565 . . 131.7(4) ? Nb1 Nb1 Se1 1_565 . 1_565 48.3(2) ? Nb1 Nb1 Se2 1_565 . 1_455 90.00(17) ? Nb1 Nb1 Se2 1_565 . . 131.7(4) ? Nb1 Nb1 Se2 1_565 . 1_565 48.3(2) ? Nb1 Nb1 Nb2 1_565 . . 90.0(3) ? Nb1 Nb1 Nb1 1_655 . 1_665 60.000(10) ? Nb1 Nb1 Se1 1_655 . 1_455 131.7(4) ? Nb1 Nb1 Se1 1_655 . . 48.3(2) ? Nb1 Nb1 Se1 1_655 . 1_565 90.00(17) ? Nb1 Nb1 Se2 1_655 . 1_455 131.7(4) ? Nb1 Nb1 Se2 1_655 . . 48.3(2) ? Nb1 Nb1 Se2 1_655 . 1_565 90.00(17) ? Nb1 Nb1 Nb2 1_655 . . 90.0(3) ? Nb1 Nb1 Se1 1_665 . 1_455 131.7(4) ? Nb1 Nb1 Se1 1_665 . . 90.00(17) ? Nb1 Nb1 Se1 1_665 . 1_565 48.3(2) ? Nb1 Nb1 Se2 1_665 . 1_455 131.7(4) ? Nb1 Nb1 Se2 1_665 . . 90.00(17) ? Nb1 Nb1 Se2 1_665 . 1_565 48.3(2) ? Nb1 Nb1 Nb2 1_665 . . 90.0(3) ? Se1 Nb1 Se1 1_455 . . 83.3(3) ? Se1 Nb1 Se1 1_455 . 1_565 83.3(3) ? Se1 Nb1 Se2 1_455 . 1_455 79.7(2) ? Se1 Nb1 Se2 1_455 . . 134.86(9) ? Se1 Nb1 Se2 1_455 . 1_565 134.86(9) ? Se1 Nb1 Nb2 1_455 . . 50.1(3) ? Se1 Nb1 Se1 . . 1_565 83.3(3) ? Se1 Nb1 Se2 . . 1_455 134.86(9) ? Se1 Nb1 Se2 . . . 79.7(2) ? Se1 Nb1 Se2 . . 1_565 134.86(9) ? Se1 Nb1 Nb2 . . . 50.1(3) ? Se1 Nb1 Se2 1_565 . 1_455 134.86(9) ? Se1 Nb1 Se2 1_565 . . 134.86(9) ? Se1 Nb1 Se2 1_565 . 1_565 79.7(2) ? Se1 Nb1 Nb2 1_565 . . 50.1(3) ? Se2 Nb1 Se2 1_455 . . 83.3(3) ? Se2 Nb1 Se2 1_455 . 1_565 83.3(3) ? Se2 Nb1 Nb2 1_455 . . 129.9(2) ? Se2 Nb1 Se2 . . 1_565 83.3(3) ? Se2 Nb1 Nb2 . . . 129.9(2) ? Se2 Nb1 Nb2 1_565 . . 129.9(2) ? Nb1 Se1 Nb1 1_545 . . 83.3(3) ? Nb1 Se1 Nb1 1_545 . 1_655 83.3(3) ? Nb1 Se1 Se1 1_545 . 1_445 48.3(2) ? Nb1 Se1 Se1 1_545 . 1_455 90.00(17) ? Nb1 Se1 Se1 1_545 . 1_545 48.3(2) ? Nb1 Se1 Se1 1_545 . 1_565 131.7(4) ? Nb1 Se1 Se1 1_545 . 1_655 90.00(17) ? Nb1 Se1 Se1 1_545 . 1_665 131.7(4) ? Nb1 Se1 Se2 1_545 . . 50.1(3) ? Nb1 Se1 Nb2 1_545 . 1_545 80.1(4) ? Nb1 Se1 Nb2 1_545 . . 134.98(13) ? Nb1 Se1 Nb2 1_545 . 1_655 134.98(13) ? Nb1 Se1 Nb1 . . 1_655 83.3(3) ? Nb1 Se1 Se1 . . 1_445 90.00(17) ? Nb1 Se1 Se1 . . 1_455 48.3(2) ? Nb1 Se1 Se1 . . 1_545 131.7(4) ? Nb1 Se1 Se1 . . 1_565 48.3(2) ? Nb1 Se1 Se1 . . 1_655 131.7(4) ? Nb1 Se1 Se1 . . 1_665 90.00(17) ? Nb1 Se1 Se2 . . . 50.1(3) ? Nb1 Se1 Nb2 . . 1_545 134.98(13) ? Nb1 Se1 Nb2 . . . 80.1(4) ? Nb1 Se1 Nb2 . . 1_655 134.98(13) ? Nb1 Se1 Se1 1_655 . 1_445 131.7(4) ? Nb1 Se1 Se1 1_655 . 1_455 131.7(4) ? Nb1 Se1 Se1 1_655 . 1_545 90.00(17) ? Nb1 Se1 Se1 1_655 . 1_565 90.00(17) ? Nb1 Se1 Se1 1_655 . 1_655 48.3(2) ? Nb1 Se1 Se1 1_655 . 1_665 48.3(2) ? Nb1 Se1 Se2 1_655 . . 50.1(3) ? Nb1 Se1 Nb2 1_655 . 1_545 134.98(13) ? Nb1 Se1 Nb2 1_655 . . 134.98(13) ? Nb1 Se1 Nb2 1_655 . 1_655 80.1(4) ? Se1 Se1 Se1 1_445 . 1_455 60.000(10) ? Se1 Se1 Se1 1_445 . 1_545 60.000(10) ? Se1 Se1 Se1 1_445 . 1_565 120.000(10) ? Se1 Se1 Se1 1_445 . 1_655 120.000(10) ? Se1 Se1 Se1 1_445 . 1_665 180.0(5) ? Se1 Se1 Se2 1_445 . . 90.0(3) ? Se1 Se1 Nb2 1_445 . 1_545 48.6(3) ? Se1 Se1 Nb2 1_445 . . 90.00(17) ? Se1 Se1 Nb2 1_445 . 1_655 131.4(4) ? Se1 Se1 Se1 1_455 . 1_545 120.000(8) ? Se1 Se1 Se1 1_455 . 1_565 60.000(8) ? Se1 Se1 Se1 1_455 . 1_655 180.0(5) ? Se1 Se1 Se1 1_455 . 1_665 120.000(10) ? Se1 Se1 Se2 1_455 . . 90.0(3) ? Se1 Se1 Nb2 1_455 . 1_545 90.00(17) ? Se1 Se1 Nb2 1_455 . . 48.6(3) ? Se1 Se1 Nb2 1_455 . 1_655 131.4(4) ? Se1 Se1 Se1 1_545 . 1_565 180.0(5) ? Se1 Se1 Se1 1_545 . 1_655 60.000(8) ? Se1 Se1 Se1 1_545 . 1_665 120.000(10) ? Se1 Se1 Se2 1_545 . . 90.0(3) ? Se1 Se1 Nb2 1_545 . 1_545 48.6(3) ? Se1 Se1 Nb2 1_545 . . 131.4(4) ? Se1 Se1 Nb2 1_545 . 1_655 90.00(17) ? Se1 Se1 Se1 1_565 . 1_655 120.000(8) ? Se1 Se1 Se1 1_565 . 1_665 60.000(10) ? Se1 Se1 Se2 1_565 . . 90.0(3) ? Se1 Se1 Nb2 1_565 . 1_545 131.4(4) ? Se1 Se1 Nb2 1_565 . . 48.6(3) ? Se1 Se1 Nb2 1_565 . 1_655 90.00(17) ? Se1 Se1 Se1 1_655 . 1_665 60.000(10) ? Se1 Se1 Se2 1_655 . . 90.0(3) ? Se1 Se1 Nb2 1_655 . 1_545 90.00(17) ? Se1 Se1 Nb2 1_655 . . 131.4(4) ? Se1 Se1 Nb2 1_655 . 1_655 48.6(3) ? Se1 Se1 Se2 1_665 . . 90.0(3) ? Se1 Se1 Nb2 1_665 . 1_545 131.4(4) ? Se1 Se1 Nb2 1_665 . . 90.00(17) ? Se1 Se1 Nb2 1_665 . 1_655 48.6(3) ? Se2 Se1 Nb2 . . 1_545 130.2(4) ? Se2 Se1 Nb2 . . . 130.2(4) ? Se2 Se1 Nb2 . . 1_655 130.2(4) ? Nb2 Se1 Nb2 1_545 . . 82.8(4) ? Nb2 Se1 Nb2 1_545 . 1_655 82.8(4) ? Nb2 Se1 Nb2 . . 1_655 82.8(4) ? Nb1 Se2 Nb1 1_545 . . 83.3(3) ? Nb1 Se2 Nb1 1_545 . 1_655 83.3(3) ? Nb1 Se2 Se1 1_545 . . 50.1(2) ? Nb1 Se2 Se2 1_545 . 1_445 48.3(2) ? Nb1 Se2 Se2 1_545 . 1_455 90.00(14) ? Nb1 Se2 Se2 1_545 . 1_545 48.3(2) ? Nb1 Se2 Se2 1_545 . 1_565 131.7(3) ? Nb1 Se2 Se2 1_545 . 1_655 90.00(14) ? Nb1 Se2 Se2 1_545 . 1_665 131.7(3) ? Nb1 Se2 Nb2 1_545 . 7_445 90.9(3) ? Nb1 Se2 Nb2 1_545 . 7_545 90.9(3) ? Nb1 Se2 Nb2 1_545 . 7_555 172.2(6) ? Nb1 Se2 Nb1 . . 1_655 83.3(3) ? Nb1 Se2 Se1 . . . 50.1(2) ? Nb1 Se2 Se2 . . 1_445 90.00(14) ? Nb1 Se2 Se2 . . 1_455 48.3(2) ? Nb1 Se2 Se2 . . 1_545 131.7(3) ? Nb1 Se2 Se2 . . 1_565 48.3(2) ? Nb1 Se2 Se2 . . 1_655 131.7(3) ? Nb1 Se2 Se2 . . 1_665 90.00(14) ? Nb1 Se2 Nb2 . . 7_445 90.9(3) ? Nb1 Se2 Nb2 . . 7_545 172.2(6) ? Nb1 Se2 Nb2 . . 7_555 90.9(3) ? Nb1 Se2 Se1 1_655 . . 50.1(2) ? Nb1 Se2 Se2 1_655 . 1_445 131.7(3) ? Nb1 Se2 Se2 1_655 . 1_455 131.7(3) ? Nb1 Se2 Se2 1_655 . 1_545 90.00(14) ? Nb1 Se2 Se2 1_655 . 1_565 90.00(14) ? Nb1 Se2 Se2 1_655 . 1_655 48.3(2) ? Nb1 Se2 Se2 1_655 . 1_665 48.3(2) ? Nb1 Se2 Nb2 1_655 . 7_445 172.2(6) ? Nb1 Se2 Nb2 1_655 . 7_545 90.9(3) ? Nb1 Se2 Nb2 1_655 . 7_555 90.9(3) ? Se1 Se2 Se2 . . 1_445 90.0(2) ? Se1 Se2 Se2 . . 1_455 90.0(2) ? Se1 Se2 Se2 . . 1_545 90.0(2) ? Se1 Se2 Se2 . . 1_565 90.0(2) ? Se1 Se2 Se2 . . 1_655 90.0(2) ? Se1 Se2 Se2 . . 1_665 90.0(2) ? Se1 Se2 Nb2 . . 7_445 122.1(4) ? Se1 Se2 Nb2 . . 7_545 122.1(4) ? Se1 Se2 Nb2 . . 7_555 122.1(4) ? Se2 Se2 Se2 1_445 . 1_455 60.000(10) ? Se2 Se2 Se2 1_445 . 1_545 60.000(10) ? Se2 Se2 Se2 1_445 . 1_565 120.000(10) ? Se2 Se2 Se2 1_445 . 1_655 120.000(10) ? Se2 Se2 Se2 1_445 . 1_665 180.0(5) ? Se2 Se2 Nb2 1_445 . 7_445 42.8(3) ? Se2 Se2 Nb2 1_445 . 7_545 90.00(12) ? Se2 Se2 Nb2 1_445 . 7_555 137.2(4) ? Se2 Se2 Se2 1_455 . 1_545 120.000(8) ? Se2 Se2 Se2 1_455 . 1_565 60.000(8) ? Se2 Se2 Se2 1_455 . 1_655 180.0(5) ? Se2 Se2 Se2 1_455 . 1_665 120.000(10) ? Se2 Se2 Nb2 1_455 . 7_445 42.8(3) ? Se2 Se2 Nb2 1_455 . 7_545 137.2(4) ? Se2 Se2 Nb2 1_455 . 7_555 90.00(12) ? Se2 Se2 Se2 1_545 . 1_565 180.0(5) ? Se2 Se2 Se2 1_545 . 1_655 60.000(8) ? Se2 Se2 Se2 1_545 . 1_665 120.000(10) ? Se2 Se2 Nb2 1_545 . 7_445 90.00(12) ? Se2 Se2 Nb2 1_545 . 7_545 42.8(3) ? Se2 Se2 Nb2 1_545 . 7_555 137.2(4) ? Se2 Se2 Se2 1_565 . 1_655 120.000(8) ? Se2 Se2 Se2 1_565 . 1_665 60.000(10) ? Se2 Se2 Nb2 1_565 . 7_445 90.00(12) ? Se2 Se2 Nb2 1_565 . 7_545 137.2(4) ? Se2 Se2 Nb2 1_565 . 7_555 42.8(3) ? Se2 Se2 Se2 1_655 . 1_665 60.000(10) ? Se2 Se2 Nb2 1_655 . 7_445 137.2(4) ? Se2 Se2 Nb2 1_655 . 7_545 42.8(3) ? Se2 Se2 Nb2 1_655 . 7_555 90.00(12) ? Se2 Se2 Nb2 1_665 . 7_445 137.2(4) ? Se2 Se2 Nb2 1_665 . 7_545 90.00(12) ? Se2 Se2 Nb2 1_665 . 7_555 42.8(3) ? Nb2 Se2 Nb2 7_445 . 7_545 94.4(5) ? Nb2 Se2 Nb2 7_445 . 7_555 94.4(5) ? Nb2 Se2 Nb2 7_545 . 7_555 94.4(5) ? Nb1 Nb2 Se1 . . 1_455 49.8(4) ? Nb1 Nb2 Se1 . . . 49.8(4) ? Nb1 Nb2 Se1 . . 1_565 49.8(4) ? Nb1 Nb2 Se2 . . 13_444 122.1(4) ? Nb1 Nb2 Se2 . . 13_454 122.1(4) ? Nb1 Nb2 Se2 . . 13_554 122.1(4) ? Nb1 Nb2 Nb2 . . 1_445 90.0(4) ? Nb1 Nb2 Nb2 . . 1_455 90.0(4) ? Nb1 Nb2 Nb2 . . 1_545 90.0(4) ? Nb1 Nb2 Nb2 . . 1_565 90.0(4) ? Nb1 Nb2 Nb2 . . 1_655 90.0(4) ? Nb1 Nb2 Nb2 . . 1_665 90.0(4) ? Se1 Nb2 Se1 1_455 . . 82.8(5) ? Se1 Nb2 Se1 1_455 . 1_565 82.8(5) ? Se1 Nb2 Se2 1_455 . 13_444 91.1(2) ? Se1 Nb2 Se2 1_455 . 13_454 91.1(2) ? Se1 Nb2 Se2 1_455 . 13_554 171.8(8) ? Se1 Nb2 Nb2 1_455 . 1_445 48.6(3) ? Se1 Nb2 Nb2 1_455 . 1_455 48.6(3) ? Se1 Nb2 Nb2 1_455 . 1_545 90.0(3) ? Se1 Nb2 Nb2 1_455 . 1_565 90.0(3) ? Se1 Nb2 Nb2 1_455 . 1_655 131.4(6) ? Se1 Nb2 Nb2 1_455 . 1_665 131.4(6) ? Se1 Nb2 Se1 . . 1_565 82.8(5) ? Se1 Nb2 Se2 . . 13_444 91.1(2) ? Se1 Nb2 Se2 . . 13_454 171.8(8) ? Se1 Nb2 Se2 . . 13_554 91.1(2) ? Se1 Nb2 Nb2 . . 1_445 90.0(3) ? Se1 Nb2 Nb2 . . 1_455 131.4(6) ? Se1 Nb2 Nb2 . . 1_545 48.6(3) ? Se1 Nb2 Nb2 . . 1_565 131.4(6) ? Se1 Nb2 Nb2 . . 1_655 48.6(3) ? Se1 Nb2 Nb2 . . 1_665 90.0(3) ? Se1 Nb2 Se2 1_565 . 13_444 171.8(8) ? Se1 Nb2 Se2 1_565 . 13_454 91.1(2) ? Se1 Nb2 Se2 1_565 . 13_554 91.1(2) ? Se1 Nb2 Nb2 1_565 . 1_445 131.4(6) ? Se1 Nb2 Nb2 1_565 . 1_455 90.0(3) ? Se1 Nb2 Nb2 1_565 . 1_545 131.4(6) ? Se1 Nb2 Nb2 1_565 . 1_565 48.6(3) ? Se1 Nb2 Nb2 1_565 . 1_655 90.0(3) ? Se1 Nb2 Nb2 1_565 . 1_665 48.6(3) ? Se2 Nb2 Se2 13_444 . 13_454 94.4(6) ? Se2 Nb2 Se2 13_444 . 13_554 94.4(6) ? Se2 Nb2 Nb2 13_444 . 1_445 42.8(3) ? Se2 Nb2 Nb2 13_444 . 1_455 90.0(2) ? Se2 Nb2 Nb2 13_444 . 1_545 42.8(3) ? Se2 Nb2 Nb2 13_444 . 1_565 137.2(6) ? Se2 Nb2 Nb2 13_444 . 1_655 90.0(2) ? Se2 Nb2 Nb2 13_444 . 1_665 137.2(6) ? Se2 Nb2 Se2 13_454 . 13_554 94.4(6) ? Se2 Nb2 Nb2 13_454 . 1_445 90.0(2) ? Se2 Nb2 Nb2 13_454 . 1_455 42.8(3) ? Se2 Nb2 Nb2 13_454 . 1_545 137.2(6) ? Se2 Nb2 Nb2 13_454 . 1_565 42.8(3) ? Se2 Nb2 Nb2 13_454 . 1_655 137.2(6) ? Se2 Nb2 Nb2 13_454 . 1_665 90.0(2) ? Se2 Nb2 Nb2 13_554 . 1_445 137.2(6) ? Se2 Nb2 Nb2 13_554 . 1_455 137.2(6) ? Se2 Nb2 Nb2 13_554 . 1_545 90.0(2) ? Se2 Nb2 Nb2 13_554 . 1_565 90.0(2) ? Se2 Nb2 Nb2 13_554 . 1_655 42.8(3) ? Se2 Nb2 Nb2 13_554 . 1_665 42.8(3) ? Nb2 Nb2 Nb2 1_445 . 1_455 60.000(10) ? Nb2 Nb2 Nb2 1_445 . 1_545 60.000(10) ? Nb2 Nb2 Nb2 1_445 . 1_565 120.000(10) ? Nb2 Nb2 Nb2 1_445 . 1_655 120.000(10) ? Nb2 Nb2 Nb2 1_445 . 1_665 180.0(5) ? Nb2 Nb2 Nb2 1_455 . 1_545 120.000(8) ? Nb2 Nb2 Nb2 1_455 . 1_565 60.000(8) ? Nb2 Nb2 Nb2 1_455 . 1_655 180.0(5) ? Nb2 Nb2 Nb2 1_455 . 1_665 120.000(10) ? Nb2 Nb2 Nb2 1_545 . 1_565 180.0(5) ? Nb2 Nb2 Nb2 1_545 . 1_655 60.000(8) ? Nb2 Nb2 Nb2 1_545 . 1_665 120.000(10) ? Nb2 Nb2 Nb2 1_565 . 1_655 120.000(8) ? Nb2 Nb2 Nb2 1_565 . 1_665 60.000(10) ? Nb2 Nb2 Nb2 1_655 . 1_665 60.000(10) ? #=======================================================================