#=======================================================================
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 'Nb1.031 Se2'
_chemical_formula_weight 253.7
_chemical_melting_point ?
_chemical_compound_source 'synthesis as described'
_chemical_absolute_configuration ?
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_space_group_name_Hall '-P 6c;-2c'
_symmetry_Int_Tables_number 194
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 -x,-y,z+1/2
5 y,-x+y,z+1/2
6 x-y,x,z+1/2
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 -y,-x,-z+1/2
11 -x+y,y,-z+1/2
12 x,x-y,-z+1/2
13 -x,-y,-z
14 y,-x+y,-z
15 x-y,x,-z
16 x,y,-z+1/2
17 -y,x-y,-z+1/2
18 -x+y,-x,-z+1/2
19 -y,-x,z
20 -x+y,y,z
21 x,x-y,z
22 y,x,z+1/2
23 x-y,-y,z+1/2
24 -x,-x+y,z+1/2
_cell_length_a 3.4475(3)
_cell_length_b 3.4475(3)
_cell_length_c 12.5702(11)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 129.38(2)
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
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z 2
_cell_measurement_reflns_used 1375
_cell_measurement_theta_min 3.24
_cell_measurement_theta_max 27.48
_cell_measurement_temperature 150
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn 6.5101
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 221
_exptl_absorpt_coefficient_mu 32.515
_exptl_crystal_description 'plate'
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_colour 'black'
_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 0.2910
_exptl_absorpt_correction_T_max 0.7456
#=======================================================================
# 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_radiation_monochromator graphite
_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 1568
_diffrn_reflns_theta_min 3.24
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents 0.0505
_diffrn_reflns_av_sigmaI/netI 0.0241
_diffrn_reflns_limit_h_min -3
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 16
_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 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 80
_reflns_number_gt 75
_reflns_threshold_expression 'I>3\s(I)'
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt 0.0962
_refine_ls_wR_factor_gt 0.1033
_refine_ls_R_factor_all 0.0982
_refine_ls_wR_factor_ref 0.1036
_refine_ls_goodness_of_fit_ref 7.53
_refine_ls_goodness_of_fit_gt 7.79
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 80
_refine_ls_number_parameters 9
_refine_ls_number_restraints 0
_refine_ls_number_constraints 2
_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 0.0000
_refine_ls_shift/su_mean 0.0000
_refine_diff_density_max 11.43
_refine_diff_density_min -3.89
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef 500(200)
_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 -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
Se1 Se 0.333333 0.666667 0.1173(3) Uani 0.0065(17) 4 1 d . . .
Nb1 Nb 0 0 0.25 Uani 0.0053(16) 2 0.96(2) d . . .
Nb2 Nb 1 1 0 Uani 0.0053(16) 2 0.073(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
Se1 Se 0.005(2) 0.005(2) 0.010(3) 0.0024(10) 0 0
Nb1 Nb 0.003(2) 0.003(2) 0.009(3) 0.0017(10) 0 0
Nb2 Nb 0.003(2) 0.003(2) 0.009(3) 0.0017(10) 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
Se1 Se1 . 1_445 3.4475(9) ?
Se1 Se1 . 1_455 3.4475(6) ?
Se1 Se1 . 1_545 3.4475(6) ?
Se1 Se1 . 1_565 3.4475(6) ?
Se1 Se1 . 1_655 3.4475(6) ?
Se1 Se1 . 1_665 3.4475(9) ?
Se1 Se1 . 10_665 3.336(5) ?
Se1 Nb1 . . 2.597(2) ?
Se1 Nb1 . 1_565 2.597(2) ?
Se1 Nb1 . 1_665 2.597(2) ?
Se1 Nb2 . 1_445 2.477(2) ?
Se1 Nb2 . 1_455 2.477(2) ?
Se1 Nb2 . . 2.477(2) ?
Nb1 Nb1 . 1_445 3.4475(9) ?
Nb1 Nb1 . 1_455 3.4475(6) ?
Nb1 Nb1 . 1_545 3.4475(6) ?
Nb1 Nb1 . 1_565 3.4475(6) ?
Nb1 Nb1 . 1_655 3.4475(6) ?
Nb1 Nb1 . 1_665 3.4475(9) ?
Nb1 Nb2 . 1_445 3.1425(6) ?
Nb1 Nb2 . 4_665 3.1425(6) ?
Nb2 Nb2 . 1_445 3.4475(9) ?
Nb2 Nb2 . 1_455 3.4475(6) ?
Nb2 Nb2 . 1_545 3.4475(6) ?
Nb2 Nb2 . 1_565 3.4475(6) ?
Nb2 Nb2 . 1_655 3.4475(6) ?
Nb2 Nb2 . 1_665 3.4475(9) ?
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
Se1 Se1 Se1 1_445 . 1_455 60.000(7) ?
Se1 Se1 Se1 1_445 . 1_545 60.000(7) ?
Se1 Se1 Se1 1_445 . 1_565 120.000(7) ?
Se1 Se1 Se1 1_445 . 1_655 120.000(7) ?
Se1 Se1 Se1 1_445 . 1_665 180.0(5) ?
Se1 Se1 Se1 1_445 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_445 . . 48.41(5) ?
Se1 Se1 Nb1 1_445 . 1_565 90.00(6) ?
Se1 Se1 Nb1 1_445 . 1_665 131.59(11) ?
Se1 Se1 Nb2 1_445 . 1_445 45.90(5) ?
Se1 Se1 Nb2 1_445 . 1_455 90.00(5) ?
Se1 Se1 Nb2 1_445 . . 134.10(11) ?
Se1 Se1 Se1 1_455 . 1_545 120.000(6) ?
Se1 Se1 Se1 1_455 . 1_565 60.000(6) ?
Se1 Se1 Se1 1_455 . 1_655 180.0(5) ?
Se1 Se1 Se1 1_455 . 1_665 120.000(7) ?
Se1 Se1 Se1 1_455 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_455 . . 90.00(6) ?
Se1 Se1 Nb1 1_455 . 1_565 48.41(5) ?
Se1 Se1 Nb1 1_455 . 1_665 131.59(11) ?
Se1 Se1 Nb2 1_455 . 1_445 90.00(5) ?
Se1 Se1 Nb2 1_455 . 1_455 45.90(5) ?
Se1 Se1 Nb2 1_455 . . 134.10(11) ?
Se1 Se1 Se1 1_545 . 1_565 180.0(5) ?
Se1 Se1 Se1 1_545 . 1_655 60.000(6) ?
Se1 Se1 Se1 1_545 . 1_665 120.000(7) ?
Se1 Se1 Se1 1_545 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_545 . . 48.41(5) ?
Se1 Se1 Nb1 1_545 . 1_565 131.59(11) ?
Se1 Se1 Nb1 1_545 . 1_665 90.00(6) ?
Se1 Se1 Nb2 1_545 . 1_445 45.90(5) ?
Se1 Se1 Nb2 1_545 . 1_455 134.10(11) ?
Se1 Se1 Nb2 1_545 . . 90.00(5) ?
Se1 Se1 Se1 1_565 . 1_655 120.000(6) ?
Se1 Se1 Se1 1_565 . 1_665 60.000(7) ?
Se1 Se1 Se1 1_565 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_565 . . 131.59(11) ?
Se1 Se1 Nb1 1_565 . 1_565 48.41(5) ?
Se1 Se1 Nb1 1_565 . 1_665 90.00(6) ?
Se1 Se1 Nb2 1_565 . 1_445 134.10(11) ?
Se1 Se1 Nb2 1_565 . 1_455 45.90(5) ?
Se1 Se1 Nb2 1_565 . . 90.00(5) ?
Se1 Se1 Se1 1_655 . 1_665 60.000(7) ?
Se1 Se1 Se1 1_655 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_655 . . 90.00(6) ?
Se1 Se1 Nb1 1_655 . 1_565 131.59(11) ?
Se1 Se1 Nb1 1_655 . 1_665 48.41(5) ?
Se1 Se1 Nb2 1_655 . 1_445 90.00(5) ?
Se1 Se1 Nb2 1_655 . 1_455 134.10(11) ?
Se1 Se1 Nb2 1_655 . . 45.90(5) ?
Se1 Se1 Se1 1_665 . 10_665 90.00(9) ?
Se1 Se1 Nb1 1_665 . . 131.59(11) ?
Se1 Se1 Nb1 1_665 . 1_565 90.00(6) ?
Se1 Se1 Nb1 1_665 . 1_665 48.41(5) ?
Se1 Se1 Nb2 1_665 . 1_445 134.10(11) ?
Se1 Se1 Nb2 1_665 . 1_455 90.00(5) ?
Se1 Se1 Nb2 1_665 . . 45.90(5) ?
Se1 Se1 Nb1 10_665 . . 50.04(6) ?
Se1 Se1 Nb1 10_665 . 1_565 50.04(6) ?
Se1 Se1 Nb1 10_665 . 1_665 50.04(6) ?
Se1 Se1 Nb2 10_665 . 1_445 126.53(7) ?
Se1 Se1 Nb2 10_665 . 1_455 126.53(7) ?
Se1 Se1 Nb2 10_665 . . 126.53(7) ?
Nb1 Se1 Nb1 . . 1_565 83.17(10) ?
Nb1 Se1 Nb1 . . 1_665 83.17(10) ?
Nb1 Se1 Nb2 . . 1_445 76.495(11) ?
Nb1 Se1 Nb2 . . 1_455 133.652(12) ?
Nb1 Se1 Nb2 . . . 133.652(11) ?
Nb1 Se1 Nb1 1_565 . 1_665 83.17(10) ?
Nb1 Se1 Nb2 1_565 . 1_445 133.652(12) ?
Nb1 Se1 Nb2 1_565 . 1_455 76.495(8) ?
Nb1 Se1 Nb2 1_565 . . 133.652(12) ?
Nb1 Se1 Nb2 1_665 . 1_445 133.652(11) ?
Nb1 Se1 Nb2 1_665 . 1_455 133.652(12) ?
Nb1 Se1 Nb2 1_665 . . 76.495(11) ?
Nb2 Se1 Nb2 1_445 . 1_455 88.20(10) ?
Nb2 Se1 Nb2 1_445 . . 88.20(10) ?
Nb2 Se1 Nb2 1_455 . . 88.20(10) ?
Se1 Nb1 Se1 1_445 . 1_545 83.17(7) ?
Se1 Nb1 Se1 1_445 . . 83.17(7) ?
Se1 Nb1 Se1 1_445 . 10_555 79.93(9) ?
Se1 Nb1 Se1 1_445 . 10_655 134.93(3) ?
Se1 Nb1 Se1 1_445 . 10_665 134.93(3) ?
Se1 Nb1 Nb1 1_445 . 1_445 48.41(5) ?
Se1 Nb1 Nb1 1_445 . 1_455 48.41(5) ?
Se1 Nb1 Nb1 1_445 . 1_545 90.000(5) ?
Se1 Nb1 Nb1 1_445 . 1_565 90.000(5) ?
Se1 Nb1 Nb1 1_445 . 1_655 131.59(5) ?
Se1 Nb1 Nb1 1_445 . 1_665 131.59(5) ?
Se1 Nb1 Nb2 1_445 . 1_445 50.04(6) ?
Se1 Nb1 Nb2 1_445 . 4_665 129.96(6) ?
Se1 Nb1 Se1 1_545 . . 83.17(7) ?
Se1 Nb1 Se1 1_545 . 10_555 134.93(3) ?
Se1 Nb1 Se1 1_545 . 10_655 79.93(9) ?
Se1 Nb1 Se1 1_545 . 10_665 134.93(3) ?
Se1 Nb1 Nb1 1_545 . 1_445 90.000(7) ?
Se1 Nb1 Nb1 1_545 . 1_455 131.59(5) ?
Se1 Nb1 Nb1 1_545 . 1_545 48.41(5) ?
Se1 Nb1 Nb1 1_545 . 1_565 131.59(5) ?
Se1 Nb1 Nb1 1_545 . 1_655 48.41(5) ?
Se1 Nb1 Nb1 1_545 . 1_665 90.000(7) ?
Se1 Nb1 Nb2 1_545 . 1_445 50.04(6) ?
Se1 Nb1 Nb2 1_545 . 4_665 129.96(6) ?
Se1 Nb1 Se1 . . 10_555 134.93(3) ?
Se1 Nb1 Se1 . . 10_655 134.93(3) ?
Se1 Nb1 Se1 . . 10_665 79.93(9) ?
Se1 Nb1 Nb1 . . 1_445 131.59(5) ?
Se1 Nb1 Nb1 . . 1_455 90.000(5) ?
Se1 Nb1 Nb1 . . 1_545 131.59(5) ?
Se1 Nb1 Nb1 . . 1_565 48.41(5) ?
Se1 Nb1 Nb1 . . 1_655 90.000(5) ?
Se1 Nb1 Nb1 . . 1_665 48.41(5) ?
Se1 Nb1 Nb2 . . 1_445 50.04(6) ?
Se1 Nb1 Nb2 . . 4_665 129.96(6) ?
Se1 Nb1 Se1 10_555 . 10_655 83.17(7) ?
Se1 Nb1 Se1 10_555 . 10_665 83.17(7) ?
Se1 Nb1 Nb1 10_555 . 1_445 48.41(5) ?
Se1 Nb1 Nb1 10_555 . 1_455 48.41(5) ?
Se1 Nb1 Nb1 10_555 . 1_545 90.000(5) ?
Se1 Nb1 Nb1 10_555 . 1_565 90.000(5) ?
Se1 Nb1 Nb1 10_555 . 1_655 131.59(5) ?
Se1 Nb1 Nb1 10_555 . 1_665 131.59(5) ?
Se1 Nb1 Nb2 10_555 . 1_445 129.96(6) ?
Se1 Nb1 Nb2 10_555 . 4_665 50.04(6) ?
Se1 Nb1 Se1 10_655 . 10_665 83.17(7) ?
Se1 Nb1 Nb1 10_655 . 1_445 90.000(7) ?
Se1 Nb1 Nb1 10_655 . 1_455 131.59(5) ?
Se1 Nb1 Nb1 10_655 . 1_545 48.41(5) ?
Se1 Nb1 Nb1 10_655 . 1_565 131.59(5) ?
Se1 Nb1 Nb1 10_655 . 1_655 48.41(5) ?
Se1 Nb1 Nb1 10_655 . 1_665 90.000(7) ?
Se1 Nb1 Nb2 10_655 . 1_445 129.96(6) ?
Se1 Nb1 Nb2 10_655 . 4_665 50.04(6) ?
Se1 Nb1 Nb1 10_665 . 1_445 131.59(5) ?
Se1 Nb1 Nb1 10_665 . 1_455 90.000(5) ?
Se1 Nb1 Nb1 10_665 . 1_545 131.59(5) ?
Se1 Nb1 Nb1 10_665 . 1_565 48.41(5) ?
Se1 Nb1 Nb1 10_665 . 1_655 90.000(5) ?
Se1 Nb1 Nb1 10_665 . 1_665 48.41(5) ?
Se1 Nb1 Nb2 10_665 . 1_445 129.96(6) ?
Se1 Nb1 Nb2 10_665 . 4_665 50.04(6) ?
Nb1 Nb1 Nb1 1_445 . 1_455 60.000(7) ?
Nb1 Nb1 Nb1 1_445 . 1_545 60.000(7) ?
Nb1 Nb1 Nb1 1_445 . 1_565 120.000(7) ?
Nb1 Nb1 Nb1 1_445 . 1_655 120.000(7) ?
Nb1 Nb1 Nb1 1_445 . 1_665 180.0(5) ?
Nb1 Nb1 Nb2 1_445 . 1_445 90 ?
Nb1 Nb1 Nb2 1_445 . 4_665 90 ?
Nb1 Nb1 Nb1 1_455 . 1_545 120.000(6) ?
Nb1 Nb1 Nb1 1_455 . 1_565 60.000(6) ?
Nb1 Nb1 Nb1 1_455 . 1_655 180.0(5) ?
Nb1 Nb1 Nb1 1_455 . 1_665 120.000(7) ?
Nb1 Nb1 Nb2 1_455 . 1_445 90 ?
Nb1 Nb1 Nb2 1_455 . 4_665 90 ?
Nb1 Nb1 Nb1 1_545 . 1_565 180.0(5) ?
Nb1 Nb1 Nb1 1_545 . 1_655 60.000(6) ?
Nb1 Nb1 Nb1 1_545 . 1_665 120.000(7) ?
Nb1 Nb1 Nb2 1_545 . 1_445 90 ?
Nb1 Nb1 Nb2 1_545 . 4_665 90 ?
Nb1 Nb1 Nb1 1_565 . 1_655 120.000(6) ?
Nb1 Nb1 Nb1 1_565 . 1_665 60.000(7) ?
Nb1 Nb1 Nb2 1_565 . 1_445 90 ?
Nb1 Nb1 Nb2 1_565 . 4_665 90 ?
Nb1 Nb1 Nb1 1_655 . 1_665 60.000(7) ?
Nb1 Nb1 Nb2 1_655 . 1_445 90 ?
Nb1 Nb1 Nb2 1_655 . 4_665 90 ?
Nb1 Nb1 Nb2 1_665 . 1_445 90 ?
Nb1 Nb1 Nb2 1_665 . 4_665 90 ?
Nb2 Nb1 Nb2 1_445 . 4_665 180.0(5) ?
Se1 Nb2 Se1 . . 1_655 88.20(7) ?
Se1 Nb2 Se1 . . 1_665 88.20(7) ?
Se1 Nb2 Se1 . . 7_555 91.80(7) ?
Se1 Nb2 Se1 . . 7_565 91.80(7) ?
Se1 Nb2 Se1 . . 7_665 180.0(5) ?
Se1 Nb2 Nb1 . . 1_665 53.47(7) ?
Se1 Nb2 Nb1 . . 4_664 126.53(7) ?
Se1 Nb2 Nb2 . . 1_445 45.90(5) ?
Se1 Nb2 Nb2 . . 1_455 45.90(5) ?
Se1 Nb2 Nb2 . . 1_545 90.000(6) ?
Se1 Nb2 Nb2 . . 1_565 90.000(6) ?
Se1 Nb2 Nb2 . . 1_655 134.10(5) ?
Se1 Nb2 Nb2 . . 1_665 134.10(5) ?
Se1 Nb2 Se1 1_655 . 1_665 88.20(7) ?
Se1 Nb2 Se1 1_655 . 7_555 91.80(7) ?
Se1 Nb2 Se1 1_655 . 7_565 180.0(5) ?
Se1 Nb2 Se1 1_655 . 7_665 91.80(7) ?
Se1 Nb2 Nb1 1_655 . 1_665 53.47(7) ?
Se1 Nb2 Nb1 1_655 . 4_664 126.53(7) ?
Se1 Nb2 Nb2 1_655 . 1_445 90.000(7) ?
Se1 Nb2 Nb2 1_655 . 1_455 134.10(5) ?
Se1 Nb2 Nb2 1_655 . 1_545 45.90(5) ?
Se1 Nb2 Nb2 1_655 . 1_565 134.10(5) ?
Se1 Nb2 Nb2 1_655 . 1_655 45.90(5) ?
Se1 Nb2 Nb2 1_655 . 1_665 90.000(7) ?
Se1 Nb2 Se1 1_665 . 7_555 180.0(5) ?
Se1 Nb2 Se1 1_665 . 7_565 91.80(7) ?
Se1 Nb2 Se1 1_665 . 7_665 91.80(7) ?
Se1 Nb2 Nb1 1_665 . 1_665 53.47(7) ?
Se1 Nb2 Nb1 1_665 . 4_664 126.53(7) ?
Se1 Nb2 Nb2 1_665 . 1_445 134.10(5) ?
Se1 Nb2 Nb2 1_665 . 1_455 90.000(6) ?
Se1 Nb2 Nb2 1_665 . 1_545 134.10(5) ?
Se1 Nb2 Nb2 1_665 . 1_565 45.90(5) ?
Se1 Nb2 Nb2 1_665 . 1_655 90.000(6) ?
Se1 Nb2 Nb2 1_665 . 1_665 45.90(5) ?
Se1 Nb2 Se1 7_555 . 7_565 88.20(7) ?
Se1 Nb2 Se1 7_555 . 7_665 88.20(7) ?
Se1 Nb2 Nb1 7_555 . 1_665 126.53(7) ?
Se1 Nb2 Nb1 7_555 . 4_664 53.47(7) ?
Se1 Nb2 Nb2 7_555 . 1_445 45.90(5) ?
Se1 Nb2 Nb2 7_555 . 1_455 90.000(6) ?
Se1 Nb2 Nb2 7_555 . 1_545 45.90(5) ?
Se1 Nb2 Nb2 7_555 . 1_565 134.10(5) ?
Se1 Nb2 Nb2 7_555 . 1_655 90.000(6) ?
Se1 Nb2 Nb2 7_555 . 1_665 134.10(5) ?
Se1 Nb2 Se1 7_565 . 7_665 88.20(7) ?
Se1 Nb2 Nb1 7_565 . 1_665 126.53(7) ?
Se1 Nb2 Nb1 7_565 . 4_664 53.47(7) ?
Se1 Nb2 Nb2 7_565 . 1_445 90.000(7) ?
Se1 Nb2 Nb2 7_565 . 1_455 45.90(5) ?
Se1 Nb2 Nb2 7_565 . 1_545 134.10(5) ?
Se1 Nb2 Nb2 7_565 . 1_565 45.90(5) ?
Se1 Nb2 Nb2 7_565 . 1_655 134.10(5) ?
Se1 Nb2 Nb2 7_565 . 1_665 90.000(7) ?
Se1 Nb2 Nb1 7_665 . 1_665 126.53(7) ?
Se1 Nb2 Nb1 7_665 . 4_664 53.47(7) ?
Se1 Nb2 Nb2 7_665 . 1_445 134.10(5) ?
Se1 Nb2 Nb2 7_665 . 1_455 134.10(5) ?
Se1 Nb2 Nb2 7_665 . 1_545 90.000(6) ?
Se1 Nb2 Nb2 7_665 . 1_565 90.000(6) ?
Se1 Nb2 Nb2 7_665 . 1_655 45.90(5) ?
Se1 Nb2 Nb2 7_665 . 1_665 45.90(5) ?
Nb1 Nb2 Nb1 1_665 . 4_664 180.0(5) ?
Nb1 Nb2 Nb2 1_665 . 1_445 90 ?
Nb1 Nb2 Nb2 1_665 . 1_455 90 ?
Nb1 Nb2 Nb2 1_665 . 1_545 90 ?
Nb1 Nb2 Nb2 1_665 . 1_565 90 ?
Nb1 Nb2 Nb2 1_665 . 1_655 90 ?
Nb1 Nb2 Nb2 1_665 . 1_665 90 ?
Nb1 Nb2 Nb2 4_664 . 1_445 90 ?
Nb1 Nb2 Nb2 4_664 . 1_455 90 ?
Nb1 Nb2 Nb2 4_664 . 1_545 90 ?
Nb1 Nb2 Nb2 4_664 . 1_565 90 ?
Nb1 Nb2 Nb2 4_664 . 1_655 90 ?
Nb1 Nb2 Nb2 4_664 . 1_665 90 ?
Nb2 Nb2 Nb2 1_445 . 1_455 60.000(7) ?
Nb2 Nb2 Nb2 1_445 . 1_545 60.000(7) ?
Nb2 Nb2 Nb2 1_445 . 1_565 120.000(7) ?
Nb2 Nb2 Nb2 1_445 . 1_655 120.000(7) ?
Nb2 Nb2 Nb2 1_445 . 1_665 180.0(5) ?
Nb2 Nb2 Nb2 1_455 . 1_545 120.000(6) ?
Nb2 Nb2 Nb2 1_455 . 1_565 60.000(6) ?
Nb2 Nb2 Nb2 1_455 . 1_655 180.0(5) ?
Nb2 Nb2 Nb2 1_455 . 1_665 120.000(7) ?
Nb2 Nb2 Nb2 1_545 . 1_565 180.0(5) ?
Nb2 Nb2 Nb2 1_545 . 1_655 60.000(6) ?
Nb2 Nb2 Nb2 1_545 . 1_665 120.000(7) ?
Nb2 Nb2 Nb2 1_565 . 1_655 120.000(6) ?
Nb2 Nb2 Nb2 1_565 . 1_665 60.000(7) ?
Nb2 Nb2 Nb2 1_655 . 1_665 60.000(7) ?
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