# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_XG_Nb5IrGa1point5_0m
_database_code_depnum_ccdc_archive 'CCDC 1568026'
_audit_update_record             
;
2017-09-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Nb20Ir4Ga6
_chemical_name_common            'Sigma Phase'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga1.50 Ir Nb5'
_chemical_formula_weight         761.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   9.8366(14)
_cell_length_b                   9.8366(14)
_cell_length_c                   5.1124(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     494.67(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    780
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      37.06

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Metallic
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    10.223
_exptl_crystal_F_000             1314
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    45.808
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.268
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5675
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         37.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             726
_reflns_number_gt                516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0075P)²+3.6063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         726
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.74008(5) 0.06668(5) 0.0000 0.00212(11) Uani 0.475 2 d S T P . .
Ga1 Ga 0.74008(5) 0.06668(5) 0.0000 0.00212(11) Uani 0.525 2 d S T P . .
Ir2 Ir 0.0000 0.0000 0.0000 0.0037(3) Uani 0.1 8 d S T P . .
Ga2 Ga 0.0000 0.0000 0.0000 0.0037(3) Uani 0.9 8 d S T P . .
Nb3 Nb 0.39547(8) 0.39547(8) 0.0000 0.0026(2) Uani 1 4 d S T P . .
Nb4 Nb 0.18232(5) 0.18232(5) 0.2512(2) 0.00181(14) Uani 1 2 d S T P . .
Nb5 Nb 0.46423(7) 0.12786(7) 0.0000 0.00135(15) Uani 1 2 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Ga2 2.6395(6) 1_655 ?
Ir1 Ir2 2.6395(6) 1_655 ?
Ir1 Ir1 2.6881(11) 15_665 ?
Ir1 Ga1 2.6881(11) 15_665 ?
Ir1 Nb5 2.7751(10) 9_655 ?
Ir1 Nb5 2.7794(10) . ?
Ir1 Nb5 2.8009(5) 11_665 ?
Ir1 Nb5 2.8009(5) 11_666 ?
Ir1 Nb4 2.8349(9) 11_666 ?
Ir1 Nb4 2.8349(9) 4_554 ?
Ir1 Nb4 2.8690(8) 9_655 ?
Ir1 Nb4 2.8690(8) 2_655 ?
Ir2 Ga1 2.6395(6) 15_565 ?
Ir2 Ga1 2.6395(6) 7_545 ?
Ir2 Ir1 2.6395(6) 1_455 ?
Ir2 Ir1 2.6395(6) 9_655 ?
Ir2 Ir1 2.6395(6) 7_545 ?
Ir2 Ir1 2.6395(6) 15_565 ?
Ir2 Ga1 2.6395(6) 1_455 ?
Ir2 Ga1 2.6395(6) 9_655 ?
Ir2 Nb4 2.8429(9) . ?
Ir2 Nb4 2.8429(9) 9 ?
Ir2 Nb4 2.8429(9) 10 ?
Ir2 Nb4 2.8429(9) 2 ?
Nb3 Nb5 2.7179(10) 7 ?
Nb3 Nb5 2.7179(10) . ?
Nb3 Nb3 2.908(2) 9_665 ?
Nb3 Ga2 2.9408(6) 3 ?
Nb3 Ir2 2.9408(6) 3 ?
Nb3 Ga2 2.9408(6) 3_554 ?
Nb3 Ir2 2.9408(6) 3_554 ?
Nb3 Ir1 3.0015(5) 3_544 ?
Nb3 Ir1 3.0015(5) 13_565 ?
Nb3 Ga1 3.0015(5) 13_565 ?
Nb3 Ga1 3.0015(5) 3_544 ?
Nb3 Ga1 3.0015(5) 3_545 ?
Nb4 Nb4 2.544(2) 10_556 ?
Nb4 Nb4 2.569(2) 10 ?
Nb4 Ga1 2.8348(9) 3_545 ?
Nb4 Ir1 2.8348(9) 3_545 ?
Nb4 Ga1 2.8348(9) 13_566 ?
Nb4 Ir1 2.8348(9) 13_566 ?
Nb4 Ir1 2.8690(8) 15_565 ?
Nb4 Ga1 2.8690(8) 9_655 ?
Nb4 Ga1 2.8690(8) 15_565 ?
Nb4 Ir1 2.8690(8) 9_655 ?
Nb5 Nb5 2.6120(15) 9_655 ?
Nb5 Ga1 2.7751(10) 9_655 ?
Nb5 Ir1 2.7751(10) 9_655 ?
Nb5 Ga1 2.8009(5) 3_545 ?
Nb5 Ir1 2.8009(5) 3_545 ?
Nb5 Ir1 2.8009(5) 3_544 ?
Nb5 Ga1 2.8009(5) 3_544 ?
Nb5 Nb4 3.1026(10) 10 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga2 Ir1 Ir2 0.0 1_655 1_655 ?
Ga2 Ir1 Ir1 59.390(11) 1_655 15_665 ?
Ir2 Ir1 Ir1 59.390(11) 1_655 15_665 ?
Ga2 Ir1 Ga1 59.390(11) 1_655 15_665 ?
Ir2 Ir1 Ga1 59.390(11) 1_655 15_665 ?
Ir1 Ir1 Ga1 0.000(15) 15_665 15_665 ?
Ga2 Ir1 Nb5 122.01(2) 1_655 9_655 ?
Ir2 Ir1 Nb5 122.01(2) 1_655 9_655 ?
Ir1 Ir1 Nb5 178.597(18) 15_665 9_655 ?
Ga1 Ir1 Nb5 178.597(18) 15_665 9_655 ?
Ga2 Ir1 Nb5 178.12(3) 1_655 . ?
Ir2 Ir1 Nb5 178.12(3) 1_655 . ?
Ir1 Ir1 Nb5 122.495(18) 15_665 . ?
Ga1 Ir1 Nb5 122.495(18) 15_665 . ?
Nb5 Ir1 Nb5 56.10(3) 9_655 . ?
Ga2 Ir1 Nb5 110.780(17) 1_655 11_665 ?
Ir2 Ir1 Nb5 110.780(17) 1_655 11_665 ?
Ir1 Ir1 Nb5 110.820(17) 15_665 11_665 ?
Ga1 Ir1 Nb5 110.820(17) 15_665 11_665 ?
Nb5 Ir1 Nb5 68.88(2) 9_655 11_665 ?
Nb5 Ir1 Nb5 68.822(19) . 11_665 ?
Ga2 Ir1 Nb5 110.780(17) 1_655 11_666 ?
Ir2 Ir1 Nb5 110.780(17) 1_655 11_666 ?
Ir1 Ir1 Nb5 110.820(18) 15_665 11_666 ?
Ga1 Ir1 Nb5 110.820(18) 15_665 11_666 ?
Nb5 Ir1 Nb5 68.88(2) 9_655 11_666 ?
Nb5 Ir1 Nb5 68.822(19) . 11_666 ?
Nb5 Ir1 Nb5 131.74(3) 11_665 11_666 ?
Ga2 Ir1 Nb4 114.241(19) 1_655 11_666 ?
Ir2 Ir1 Nb4 114.241(19) 1_655 11_666 ?
Ir1 Ir1 Nb4 61.698(12) 15_665 11_666 ?
Ga1 Ir1 Nb4 61.698(12) 15_665 11_666 ?
Nb5 Ir1 Nb4 117.09(2) 9_655 11_666 ?
Nb5 Ir1 Nb4 67.40(2) . 11_666 ?
Nb5 Ir1 Nb4 115.15(3) 11_665 11_666 ?
Nb5 Ir1 Nb4 66.80(2) 11_666 11_666 ?
Ga2 Ir1 Nb4 114.241(19) 1_655 4_554 ?
Ir2 Ir1 Nb4 114.241(19) 1_655 4_554 ?
Ir1 Ir1 Nb4 61.698(12) 15_665 4_554 ?
Ga1 Ir1 Nb4 61.698(12) 15_665 4_554 ?
Nb5 Ir1 Nb4 117.09(2) 9_655 4_554 ?
Nb5 Ir1 Nb4 67.40(2) . 4_554 ?
Nb5 Ir1 Nb4 66.80(2) 11_665 4_554 ?
Nb5 Ir1 Nb4 115.15(3) 11_666 4_554 ?
Nb4 Ir1 Nb4 53.32(4) 11_666 4_554 ?
Ga2 Ir1 Nb4 61.975(16) 1_655 9_655 ?
Ir2 Ir1 Nb4 61.975(16) 1_655 9_655 ?
Ir1 Ir1 Nb4 114.555(17) 15_665 9_655 ?
Ga1 Ir1 Nb4 114.555(17) 15_665 9_655 ?
Nb5 Ir1 Nb4 66.67(2) 9_655 9_655 ?
Nb5 Ir1 Nb4 116.40(2) . 9_655 ?
Nb5 Ir1 Nb4 66.65(2) 11_665 9_655 ?
Nb5 Ir1 Nb4 114.88(3) 11_666 9_655 ?
Nb4 Ir1 Nb4 176.11(2) 11_666 9_655 ?
Nb4 Ir1 Nb4 126.585(10) 4_554 9_655 ?
Ga2 Ir1 Nb4 61.975(16) 1_655 2_655 ?
Ir2 Ir1 Nb4 61.975(16) 1_655 2_655 ?
Ir1 Ir1 Nb4 114.555(17) 15_665 2_655 ?
Ga1 Ir1 Nb4 114.555(17) 15_665 2_655 ?
Nb5 Ir1 Nb4 66.67(2) 9_655 2_655 ?
Nb5 Ir1 Nb4 116.40(2) . 2_655 ?
Nb5 Ir1 Nb4 114.88(3) 11_665 2_655 ?
Nb5 Ir1 Nb4 66.65(2) 11_666 2_655 ?
Nb4 Ir1 Nb4 126.585(10) 11_666 2_655 ?
Nb4 Ir1 Nb4 176.11(2) 4_554 2_655 ?
Nb4 Ir1 Nb4 53.18(4) 9_655 2_655 ?
Ga1 Ir2 Ga1 180.00(2) 15_565 7_545 ?
Ga1 Ir2 Ir1 61.22(2) 15_565 1_455 ?
Ga1 Ir2 Ir1 118.78(2) 7_545 1_455 ?
Ga1 Ir2 Ir1 118.78(2) 15_565 9_655 ?
Ga1 Ir2 Ir1 61.22(2) 7_545 9_655 ?
Ir1 Ir2 Ir1 180.0 1_455 9_655 ?
Ga1 Ir2 Ir1 180.00(2) 15_565 7_545 ?
Ga1 Ir2 Ir1 0.0 7_545 7_545 ?
Ir1 Ir2 Ir1 118.78(2) 1_455 7_545 ?
Ir1 Ir2 Ir1 61.22(2) 9_655 7_545 ?
Ga1 Ir2 Ir1 0.00(2) 15_565 15_565 ?
Ga1 Ir2 Ir1 180.00(2) 7_545 15_565 ?
Ir1 Ir2 Ir1 61.22(2) 1_455 15_565 ?
Ir1 Ir2 Ir1 118.78(2) 9_655 15_565 ?
Ir1 Ir2 Ir1 180.00(2) 7_545 15_565 ?
Ga1 Ir2 Ga1 61.22(2) 15_565 1_455 ?
Ga1 Ir2 Ga1 118.78(2) 7_545 1_455 ?
Ir1 Ir2 Ga1 0.00(2) 1_455 1_455 ?
Ir1 Ir2 Ga1 180.00(2) 9_655 1_455 ?
Ir1 Ir2 Ga1 118.78(2) 7_545 1_455 ?
Ir1 Ir2 Ga1 61.22(2) 15_565 1_455 ?
Ga1 Ir2 Ga1 118.78(2) 15_565 9_655 ?
Ga1 Ir2 Ga1 61.22(2) 7_545 9_655 ?
Ir1 Ir2 Ga1 180.0 1_455 9_655 ?
Ir1 Ir2 Ga1 0.00(2) 9_655 9_655 ?
Ir1 Ir2 Ga1 61.22(2) 7_545 9_655 ?
Ir1 Ir2 Ga1 118.78(2) 15_565 9_655 ?
Ga1 Ir2 Ga1 180.0 1_455 9_655 ?
Ga1 Ir2 Nb4 62.982(11) 15_565 . ?
Ga1 Ir2 Nb4 117.018(11) 7_545 . ?
Ir1 Ir2 Nb4 117.018(11) 1_455 . ?
Ir1 Ir2 Nb4 62.982(11) 9_655 . ?
Ir1 Ir2 Nb4 117.018(11) 7_545 . ?
Ir1 Ir2 Nb4 62.982(11) 15_565 . ?
Ga1 Ir2 Nb4 117.018(11) 1_455 . ?
Ga1 Ir2 Nb4 62.982(11) 9_655 . ?
Ga1 Ir2 Nb4 117.018(11) 15_565 9 ?
Ga1 Ir2 Nb4 62.982(11) 7_545 9 ?
Ir1 Ir2 Nb4 62.982(11) 1_455 9 ?
Ir1 Ir2 Nb4 117.018(11) 9_655 9 ?
Ir1 Ir2 Nb4 62.982(11) 7_545 9 ?
Ir1 Ir2 Nb4 117.018(11) 15_565 9 ?
Ga1 Ir2 Nb4 62.982(11) 1_455 9 ?
Ga1 Ir2 Nb4 117.018(11) 9_655 9 ?
Nb4 Ir2 Nb4 180.0 . 9 ?
Ga1 Ir2 Nb4 62.982(11) 15_565 10 ?
Ga1 Ir2 Nb4 117.018(11) 7_545 10 ?
Ir1 Ir2 Nb4 117.018(11) 1_455 10 ?
Ir1 Ir2 Nb4 62.982(11) 9_655 10 ?
Ir1 Ir2 Nb4 117.018(11) 7_545 10 ?
Ir1 Ir2 Nb4 62.982(11) 15_565 10 ?
Ga1 Ir2 Nb4 117.018(11) 1_455 10 ?
Ga1 Ir2 Nb4 62.982(11) 9_655 10 ?
Nb4 Ir2 Nb4 53.71(4) . 10 ?
Nb4 Ir2 Nb4 126.29(4) 9 10 ?
Ga1 Ir2 Nb4 117.018(11) 15_565 2 ?
Ga1 Ir2 Nb4 62.982(11) 7_545 2 ?
Ir1 Ir2 Nb4 62.982(11) 1_455 2 ?
Ir1 Ir2 Nb4 117.018(11) 9_655 2 ?
Ir1 Ir2 Nb4 62.982(11) 7_545 2 ?
Ir1 Ir2 Nb4 117.018(11) 15_565 2 ?
Ga1 Ir2 Nb4 62.982(11) 1_455 2 ?
Ga1 Ir2 Nb4 117.018(11) 9_655 2 ?
Nb4 Ir2 Nb4 126.29(4) . 2 ?
Nb4 Ir2 Nb4 53.71(4) 9 2 ?
Nb4 Ir2 Nb4 180.000(16) 10 2 ?
Nb5 Nb3 Nb5 118.82(5) 7 . ?
Nb5 Nb3 Nb3 120.59(2) 7 9_665 ?
Nb5 Nb3 Nb3 120.59(2) . 9_665 ?
Nb5 Nb3 Ga2 104.574(7) 7 3 ?
Nb5 Nb3 Ga2 104.574(7) . 3 ?
Nb3 Nb3 Ga2 60.367(19) 9_665 3 ?
Nb5 Nb3 Ir2 104.574(7) 7 3 ?
Nb5 Nb3 Ir2 104.574(7) . 3 ?
Nb3 Nb3 Ir2 60.367(19) 9_665 3 ?
Ga2 Nb3 Ir2 0.0 3 3 ?
Nb5 Nb3 Ga2 104.574(7) 7 3_554 ?
Nb5 Nb3 Ga2 104.574(7) . 3_554 ?
Nb3 Nb3 Ga2 60.367(19) 9_665 3_554 ?
Ga2 Nb3 Ga2 120.73(4) 3 3_554 ?
Ir2 Nb3 Ga2 120.73(4) 3 3_554 ?
Nb5 Nb3 Ir2 104.574(7) 7 3_554 ?
Nb5 Nb3 Ir2 104.574(7) . 3_554 ?
Nb3 Nb3 Ir2 60.367(19) 9_665 3_554 ?
Ga2 Nb3 Ir2 120.73(4) 3 3_554 ?
Ir2 Nb3 Ir2 120.73(4) 3 3_554 ?
Ga2 Nb3 Ir2 0.0 3_554 3_554 ?
Nb5 Nb3 Ir1 104.29(2) 7 3_544 ?
Nb5 Nb3 Ir1 58.393(13) . 3_544 ?
Nb3 Nb3 Ir1 105.81(2) 9_665 3_544 ?
Ga2 Nb3 Ir1 151.04(2) 3 3_544 ?
Ir2 Nb3 Ir1 151.04(2) 3 3_544 ?
Ga2 Nb3 Ir1 52.731(12) 3_554 3_544 ?
Ir2 Nb3 Ir1 52.731(12) 3_554 3_544 ?
Nb5 Nb3 Ir1 58.393(13) 7 13_565 ?
Nb5 Nb3 Ir1 104.29(2) . 13_565 ?
Nb3 Nb3 Ir1 105.81(2) 9_665 13_565 ?
Ga2 Nb3 Ir1 151.04(2) 3 13_565 ?
Ir2 Nb3 Ir1 151.04(2) 3 13_565 ?
Ga2 Nb3 Ir1 52.731(12) 3_554 13_565 ?
Ir2 Nb3 Ir1 52.731(12) 3_554 13_565 ?
Ir1 Nb3 Ir1 53.20(2) 3_544 13_565 ?
Nb5 Nb3 Ga1 58.393(13) 7 13_565 ?
Nb5 Nb3 Ga1 104.29(2) . 13_565 ?
Nb3 Nb3 Ga1 105.81(2) 9_665 13_565 ?
Ga2 Nb3 Ga1 151.04(2) 3 13_565 ?
Ir2 Nb3 Ga1 151.04(2) 3 13_565 ?
Ga2 Nb3 Ga1 52.731(12) 3_554 13_565 ?
Ir2 Nb3 Ga1 52.731(12) 3_554 13_565 ?
Ir1 Nb3 Ga1 53.20(2) 3_544 13_565 ?
Ir1 Nb3 Ga1 0.000(16) 13_565 13_565 ?
Nb5 Nb3 Ga1 104.29(2) 7 3_544 ?
Nb5 Nb3 Ga1 58.393(13) . 3_544 ?
Nb3 Nb3 Ga1 105.81(2) 9_665 3_544 ?
Ga2 Nb3 Ga1 151.04(2) 3 3_544 ?
Ir2 Nb3 Ga1 151.04(2) 3 3_544 ?
Ga2 Nb3 Ga1 52.731(12) 3_554 3_544 ?
Ir2 Nb3 Ga1 52.731(12) 3_554 3_544 ?
Ir1 Nb3 Ga1 0.000(19) 3_544 3_544 ?
Ir1 Nb3 Ga1 53.20(2) 13_565 3_544 ?
Ga1 Nb3 Ga1 53.20(2) 13_565 3_544 ?
Nb5 Nb3 Ga1 104.29(2) 7 3_545 ?
Nb5 Nb3 Ga1 58.393(13) . 3_545 ?
Nb3 Nb3 Ga1 105.81(2) 9_665 3_545 ?
Ga2 Nb3 Ga1 52.731(12) 3 3_545 ?
Ir2 Nb3 Ga1 52.731(12) 3 3_545 ?
Ga2 Nb3 Ga1 151.04(2) 3_554 3_545 ?
Ir2 Nb3 Ga1 151.04(2) 3_554 3_545 ?
Ir1 Nb3 Ga1 116.78(3) 3_544 3_545 ?
Ir1 Nb3 Ga1 148.39(4) 13_565 3_545 ?
Ga1 Nb3 Ga1 148.39(4) 13_565 3_545 ?
Ga1 Nb3 Ga1 116.78(3) 3_544 3_545 ?
Nb4 Nb4 Nb4 180.0 10_556 10 ?
Nb4 Nb4 Ga1 63.34(2) 10_556 3_545 ?
Nb4 Nb4 Ga1 116.66(2) 10 3_545 ?
Nb4 Nb4 Ir1 63.34(2) 10_556 3_545 ?
Nb4 Nb4 Ir1 116.66(2) 10 3_545 ?
Ga1 Nb4 Ir1 0.00(2) 3_545 3_545 ?
Nb4 Nb4 Ga1 63.34(2) 10_556 13_566 ?
Nb4 Nb4 Ga1 116.66(2) 10 13_566 ?
Ga1 Nb4 Ga1 56.60(2) 3_545 13_566 ?
Ir1 Nb4 Ga1 56.60(2) 3_545 13_566 ?
Nb4 Nb4 Ir1 63.34(2) 10_556 13_566 ?
Nb4 Nb4 Ir1 116.66(2) 10 13_566 ?
Ga1 Nb4 Ir1 56.60(2) 3_545 13_566 ?
Ir1 Nb4 Ir1 56.60(2) 3_545 13_566 ?
Ga1 Nb4 Ir1 0.000(19) 13_566 13_566 ?
Nb4 Nb4 Ir2 116.86(2) 10_556 . ?
Nb4 Nb4 Ir2 63.14(2) 10 . ?
Ga1 Nb4 Ir2 151.468(13) 3_545 . ?
Ir1 Nb4 Ir2 151.468(13) 3_545 . ?
Ga1 Nb4 Ir2 151.468(13) 13_566 . ?
Ir1 Nb4 Ir2 151.468(13) 13_566 . ?
Nb4 Nb4 Ir1 116.592(19) 10_556 15_565 ?
Nb4 Nb4 Ir1 63.409(19) 10 15_565 ?
Ga1 Nb4 Ir1 153.01(2) 3_545 15_565 ?
Ir1 Nb4 Ir1 153.01(2) 3_545 15_565 ?
Ga1 Nb4 Ir1 98.062(19) 13_566 15_565 ?
Ir1 Nb4 Ir1 98.062(19) 13_566 15_565 ?
Ir2 Nb4 Ir1 55.044(17) . 15_565 ?
Nb4 Nb4 Ga1 116.592(19) 10_556 9_655 ?
Nb4 Nb4 Ga1 63.409(19) 10 9_655 ?
Ga1 Nb4 Ga1 98.062(19) 3_545 9_655 ?
Ir1 Nb4 Ga1 98.062(19) 3_545 9_655 ?
Ga1 Nb4 Ga1 153.01(2) 13_566 9_655 ?
Ir1 Nb4 Ga1 153.01(2) 13_566 9_655 ?
Ir2 Nb4 Ga1 55.044(17) . 9_655 ?
Ir1 Nb4 Ga1 104.71(3) 15_565 9_655 ?
Nb4 Nb4 Ga1 116.592(19) 10_556 15_565 ?
Nb4 Nb4 Ga1 63.409(19) 10 15_565 ?
Ga1 Nb4 Ga1 153.01(2) 3_545 15_565 ?
Ir1 Nb4 Ga1 153.01(2) 3_545 15_565 ?
Ga1 Nb4 Ga1 98.062(19) 13_566 15_565 ?
Ir1 Nb4 Ga1 98.062(19) 13_566 15_565 ?
Ir2 Nb4 Ga1 55.044(17) . 15_565 ?
Ir1 Nb4 Ga1 0.000(11) 15_565 15_565 ?
Ga1 Nb4 Ga1 104.71(3) 9_655 15_565 ?
Nb4 Nb4 Ir1 116.592(19) 10_556 9_655 ?
Nb4 Nb4 Ir1 63.409(19) 10 9_655 ?
Ga1 Nb4 Ir1 98.062(19) 3_545 9_655 ?
Ir1 Nb4 Ir1 98.062(19) 3_545 9_655 ?
Ga1 Nb4 Ir1 153.01(2) 13_566 9_655 ?
Ir1 Nb4 Ir1 153.01(2) 13_566 9_655 ?
Ir2 Nb4 Ir1 55.044(17) . 9_655 ?
Ir1 Nb4 Ir1 104.71(3) 15_565 9_655 ?
Ga1 Nb4 Ir1 0.00(2) 9_655 9_655 ?
Ga1 Nb4 Ir1 104.71(3) 15_565 9_655 ?
Nb5 Nb5 Nb3 178.78(5) 9_655 . ?
Nb5 Nb5 Ga1 62.03(3) 9_655 9_655 ?
Nb3 Nb5 Ga1 119.19(3) . 9_655 ?
Nb5 Nb5 Ir1 62.03(3) 9_655 9_655 ?
Nb3 Nb5 Ir1 119.19(3) . 9_655 ?
Ga1 Nb5 Ir1 0.00(2) 9_655 9_655 ?
Nb5 Nb5 Ir1 61.87(3) 9_655 . ?
Nb3 Nb5 Ir1 116.91(3) . . ?
Ga1 Nb5 Ir1 123.90(3) 9_655 . ?
Ir1 Nb5 Ir1 123.90(3) 9_655 . ?
Nb5 Nb5 Ga1 114.129(16) 9_655 3_545 ?
Nb3 Nb5 Ga1 65.875(16) . 3_545 ?
Ga1 Nb5 Ga1 101.136(17) 9_655 3_545 ?
Ir1 Nb5 Ga1 101.136(17) 9_655 3_545 ?
Ir1 Nb5 Ga1 101.030(17) . 3_545 ?
Nb5 Nb5 Ir1 114.129(16) 9_655 3_545 ?
Nb3 Nb5 Ir1 65.875(16) . 3_545 ?
Ga1 Nb5 Ir1 101.136(17) 9_655 3_545 ?
Ir1 Nb5 Ir1 101.136(17) 9_655 3_545 ?
Ir1 Nb5 Ir1 101.030(17) . 3_545 ?
Ga1 Nb5 Ir1 0.00(3) 3_545 3_545 ?
Nb5 Nb5 Ir1 114.129(16) 9_655 3_544 ?
Nb3 Nb5 Ir1 65.875(16) . 3_544 ?
Ga1 Nb5 Ir1 101.136(17) 9_655 3_544 ?
Ir1 Nb5 Ir1 101.136(17) 9_655 3_544 ?
Ir1 Nb5 Ir1 101.030(17) . 3_544 ?
Ga1 Nb5 Ir1 131.74(3) 3_545 3_544 ?
Ir1 Nb5 Ir1 131.74(3) 3_545 3_544 ?
Nb5 Nb5 Ga1 114.129(16) 9_655 3_544 ?
Nb3 Nb5 Ga1 65.875(16) . 3_544 ?
Ga1 Nb5 Ga1 101.136(17) 9_655 3_544 ?
Ir1 Nb5 Ga1 101.136(17) 9_655 3_544 ?
Ir1 Nb5 Ga1 101.030(17) . 3_544 ?
Ga1 Nb5 Ga1 131.74(3) 3_545 3_544 ?
Ir1 Nb5 Ga1 131.74(3) 3_545 3_544 ?
Ir1 Nb5 Ga1 0.00(2) 3_544 3_544 ?
Nb5 Nb5 Nb4 114.02(4) 9_655 10 ?
Nb3 Nb5 Nb4 67.07(3) . 10 ?
Ga1 Nb5 Nb4 58.12(2) 9_655 10 ?
Ir1 Nb5 Nb4 58.12(2) 9_655 10 ?
Ir1 Nb5 Nb4 155.501(18) . 10 ?
Ga1 Nb5 Nb4 102.28(3) 3_545 10 ?
Ir1 Nb5 Nb4 102.28(3) 3_545 10 ?
Ir1 Nb5 Nb4 57.12(2) 3_544 10 ?
Ga1 Nb5 Nb4 57.12(2) 3_544 10 ?
Nb5 Nb5 Nb4 114.02(4) 9_655 . ?
Nb3 Nb5 Nb4 67.07(3) . . ?
Ga1 Nb5 Nb4 58.11(2) 9_655 . ?
Ir1 Nb5 Nb4 58.11(2) 9_655 . ?
Ir1 Nb5 Nb4 155.501(18) . . ?
Ga1 Nb5 Nb4 57.12(2) 3_545 . ?
Ir1 Nb5 Nb4 57.12(2) 3_545 . ?
Ir1 Nb5 Nb4 102.28(3) 3_544 . ?
Ga1 Nb5 Nb4 102.28(3) 3_544 . ?
Nb4 Nb5 Nb4 48.90(4) 10 . ?

_refine_diff_density_max         3.341
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.784

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_XG_Nb5RuGa1point5_0m
_database_code_depnum_ccdc_archive 'CCDC 1568027'
_audit_update_record             
;
2017-09-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Nb20Ru5Ga5
_chemical_name_common            'Sigma Phase'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga1.25 Nb5 Ru1.25'
_chemical_formula_weight         678.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   9.8508(10)
_cell_length_b                   9.8508(10)
_cell_length_c                   5.1201(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     496.85(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    1404
_cell_measurement_theta_min      2.924
_cell_measurement_theta_max      37.229

_exptl_crystal_description       Irregular
_exptl_crystal_colour            Metallic
_exptl_crystal_density_meas      None
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    9.064
_exptl_crystal_F_000             1195
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    21.294
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   Bruker,xprep

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7276
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         37.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             733
_reflns_number_gt                575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHLEXTL'
_computing_publication_material  'Bruker SHLEXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+6.4806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         733
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74076(6) 0.06720(6) 0.0000 0.00516(11) Uani 0.5 2 d S T P . .
Ga1 Ga 0.74076(6) 0.06720(6) 0.0000 0.00516(11) Uani 0.5 2 d S T P . .
Ru2 Ru 0.0000 0.0000 0.0000 0.00361(19) Uani 0.5 8 d S T P . .
Ga2 Ga 0.0000 0.0000 0.0000 0.00361(19) Uani 0.5 8 d S T P . .
Nb3 Nb 0.39605(5) 0.39605(5) 0.0000 0.00332(14) Uani 1 4 d S T P . .
Nb4 Nb 0.18126(4) 0.18126(4) 0.25104(12) 0.00254(10) Uani 1 2 d S T P . .
Nb5 Nb 0.46443(5) 0.12782(5) 0.0000 0.00263(11) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ga2 2.6382(6) 1_655 ?
Ru1 Ru2 2.6382(6) 1_655 ?
Ru1 Ru1 2.6754(12) 15_665 ?
Ru1 Ga1 2.6754(12) 15_665 ?
Ru1 Nb5 2.7867(8) . ?
Ru1 Nb5 2.7886(8) 9_655 ?
Ru1 Nb5 2.8087(4) 11_665 ?
Ru1 Nb5 2.8087(4) 11_666 ?
Ru1 Nb4 2.8475(8) 11_666 ?
Ru1 Nb4 2.8475(8) 4_554 ?
Ru1 Nb4 2.8693(7) 9_655 ?
Ru1 Nb4 2.8693(7) 2_655 ?
Ru2 Ga1 2.6382(6) 15_565 ?
Ru2 Ga1 2.6382(6) 7_545 ?
Ru2 Ru1 2.6382(6) 1_455 ?
Ru2 Ru1 2.6382(6) 9_655 ?
Ru2 Ru1 2.6382(6) 7_545 ?
Ru2 Ru1 2.6382(6) 15_565 ?
Ru2 Ga1 2.6382(6) 1_455 ?
Ru2 Ga1 2.6382(6) 9_655 ?
Ru2 Nb4 2.8335(6) 9 ?
Ru2 Nb4 2.8335(6) 10 ?
Ru2 Nb4 2.8335(6) 2 ?
Ru2 Nb4 2.8335(6) . ?
Nb3 Nb5 2.7268(7) 7 ?
Nb3 Nb5 2.7268(7) . ?
Nb3 Nb3 2.8961(15) 9_665 ?
Nb3 Ga2 2.9412(4) 3 ?
Nb3 Ru2 2.9412(4) 3 ?
Nb3 Ga2 2.9412(4) 3_554 ?
Nb3 Ru2 2.9412(4) 3_554 ?
Nb3 Ru1 3.0042(4) 3_544 ?
Nb3 Ru1 3.0042(4) 13_565 ?
Nb3 Ga1 3.0042(4) 13_565 ?
Nb3 Ga1 3.0042(4) 3_544 ?
Nb3 Ga1 3.0042(4) 3_545 ?
Nb4 Nb4 2.5494(13) 10_556 ?
Nb4 Nb4 2.5707(13) 10 ?
Nb4 Ga1 2.8475(8) 13_566 ?
Nb4 Ga1 2.8475(8) 3_545 ?
Nb4 Ru1 2.8475(8) 3_545 ?
Nb4 Ru1 2.8475(8) 13_566 ?
Nb4 Ga1 2.8693(7) 15_565 ?
Nb4 Ga1 2.8693(7) 9_655 ?
Nb4 Ru1 2.8693(7) 15_565 ?
Nb4 Ru1 2.8693(7) 9_655 ?
Nb5 Nb5 2.6139(11) 9_655 ?
Nb5 Ga1 2.7886(8) 9_655 ?
Nb5 Ru1 2.7886(8) 9_655 ?
Nb5 Ga1 2.8087(4) 3_545 ?
Nb5 Ru1 2.8087(4) 3_545 ?
Nb5 Ru1 2.8087(4) 3_544 ?
Nb5 Ga1 2.8087(4) 3_544 ?
Nb5 Nb4 3.1162(7) 10 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga2 Ru1 Ru2 0.0 1_655 1_655 ?
Ga2 Ru1 Ru1 59.532(13) 1_655 15_665 ?
Ru2 Ru1 Ru1 59.532(13) 1_655 15_665 ?
Ga2 Ru1 Ga1 59.532(13) 1_655 15_665 ?
Ru2 Ru1 Ga1 59.532(13) 1_655 15_665 ?
Ru1 Ru1 Ga1 0.000(18) 15_665 15_665 ?
Ga2 Ru1 Nb5 177.84(3) 1_655 . ?
Ru2 Ru1 Nb5 177.84(3) 1_655 . ?
Ru1 Ru1 Nb5 122.626(17) 15_665 . ?
Ga1 Ru1 Nb5 122.626(17) 15_665 . ?
Ga2 Ru1 Nb5 121.92(2) 1_655 9_655 ?
Ru2 Ru1 Nb5 121.92(2) 1_655 9_655 ?
Ru1 Ru1 Nb5 178.544(16) 15_665 9_655 ?
Ga1 Ru1 Nb5 178.544(16) 15_665 9_655 ?
Nb5 Ru1 Nb5 55.92(2) . 9_655 ?
Ga2 Ru1 Nb5 110.829(15) 1_655 11_665 ?
Ru2 Ru1 Nb5 110.829(15) 1_655 11_665 ?
Ru1 Ru1 Nb5 111.010(15) 15_665 11_665 ?
Ga1 Ru1 Nb5 111.010(15) 15_665 11_665 ?
Nb5 Ru1 Nb5 68.708(17) . 11_665 ?
Nb5 Ru1 Nb5 68.683(17) 9_655 11_665 ?
Ga2 Ru1 Nb5 110.829(15) 1_655 11_666 ?
Ru2 Ru1 Nb5 110.829(15) 1_655 11_666 ?
Ru1 Ru1 Nb5 111.010(15) 15_665 11_666 ?
Ga1 Ru1 Nb5 111.010(15) 15_665 11_666 ?
Nb5 Ru1 Nb5 68.708(17) . 11_666 ?
Nb5 Ru1 Nb5 68.683(17) 9_655 11_666 ?
Nb5 Ru1 Nb5 131.42(3) 11_665 11_666 ?
Ga2 Ru1 Nb4 114.68(2) 1_655 11_666 ?
Ru2 Ru1 Nb4 114.68(2) 1_655 11_666 ?
Ru1 Ru1 Nb4 61.979(13) 15_665 11_666 ?
Ga1 Ru1 Nb4 61.979(13) 15_665 11_666 ?
Nb5 Ru1 Nb4 67.200(18) . 11_666 ?
Nb5 Ru1 Nb4 116.76(2) 9_655 11_666 ?
Nb5 Ru1 Nb4 115.03(2) 11_665 11_666 ?
Nb5 Ru1 Nb4 66.858(17) 11_666 11_666 ?
Ga2 Ru1 Nb4 114.68(2) 1_655 4_554 ?
Ru2 Ru1 Nb4 114.68(2) 1_655 4_554 ?
Ru1 Ru1 Nb4 61.979(13) 15_665 4_554 ?
Ga1 Ru1 Nb4 61.979(13) 15_665 4_554 ?
Nb5 Ru1 Nb4 67.200(18) . 4_554 ?
Nb5 Ru1 Nb4 116.76(2) 9_655 4_554 ?
Nb5 Ru1 Nb4 66.858(17) 11_665 4_554 ?
Nb5 Ru1 Nb4 115.03(2) 11_666 4_554 ?
Nb4 Ru1 Nb4 53.19(3) 11_666 4_554 ?
Ga2 Ru1 Nb4 61.757(15) 1_655 9_655 ?
Ru2 Ru1 Nb4 61.757(15) 1_655 9_655 ?
Ru1 Ru1 Nb4 114.447(15) 15_665 9_655 ?
Ga1 Ru1 Nb4 114.447(15) 15_665 9_655 ?
Nb5 Ru1 Nb4 116.38(2) . 9_655 ?
Nb5 Ru1 Nb4 66.822(19) 9_655 9_655 ?
Nb5 Ru1 Nb4 66.615(17) 11_665 9_655 ?
Nb5 Ru1 Nb4 114.82(2) 11_666 9_655 ?
Nb4 Ru1 Nb4 176.32(2) 11_666 9_655 ?
Nb4 Ru1 Nb4 126.645(7) 4_554 9_655 ?
Ga2 Ru1 Nb4 61.757(15) 1_655 2_655 ?
Ru2 Ru1 Nb4 61.757(15) 1_655 2_655 ?
Ru1 Ru1 Nb4 114.447(15) 15_665 2_655 ?
Ga1 Ru1 Nb4 114.447(15) 15_665 2_655 ?
Nb5 Ru1 Nb4 116.38(2) . 2_655 ?
Nb5 Ru1 Nb4 66.82(2) 9_655 2_655 ?
Nb5 Ru1 Nb4 114.82(2) 11_665 2_655 ?
Nb5 Ru1 Nb4 66.615(17) 11_666 2_655 ?
Nb4 Ru1 Nb4 126.645(7) 11_666 2_655 ?
Nb4 Ru1 Nb4 176.32(2) 4_554 2_655 ?
Nb4 Ru1 Nb4 53.23(3) 9_655 2_655 ?
Ga1 Ru2 Ga1 180.0 15_565 7_545 ?
Ga1 Ru2 Ru1 60.94(3) 15_565 1_455 ?
Ga1 Ru2 Ru1 119.06(3) 7_545 1_455 ?
Ga1 Ru2 Ru1 119.06(3) 15_565 9_655 ?
Ga1 Ru2 Ru1 60.94(3) 7_545 9_655 ?
Ru1 Ru2 Ru1 180.0 1_455 9_655 ?
Ga1 Ru2 Ru1 180.0 15_565 7_545 ?
Ga1 Ru2 Ru1 0.00(3) 7_545 7_545 ?
Ru1 Ru2 Ru1 119.06(3) 1_455 7_545 ?
Ru1 Ru2 Ru1 60.94(3) 9_655 7_545 ?
Ga1 Ru2 Ru1 0.00(3) 15_565 15_565 ?
Ga1 Ru2 Ru1 180.00(3) 7_545 15_565 ?
Ru1 Ru2 Ru1 60.94(3) 1_455 15_565 ?
Ru1 Ru2 Ru1 119.06(3) 9_655 15_565 ?
Ru1 Ru2 Ru1 180.00(3) 7_545 15_565 ?
Ga1 Ru2 Ga1 60.94(3) 15_565 1_455 ?
Ga1 Ru2 Ga1 119.06(3) 7_545 1_455 ?
Ru1 Ru2 Ga1 0.00(3) 1_455 1_455 ?
Ru1 Ru2 Ga1 180.0 9_655 1_455 ?
Ru1 Ru2 Ga1 119.06(3) 7_545 1_455 ?
Ru1 Ru2 Ga1 60.94(3) 15_565 1_455 ?
Ga1 Ru2 Ga1 119.06(3) 15_565 9_655 ?
Ga1 Ru2 Ga1 60.94(3) 7_545 9_655 ?
Ru1 Ru2 Ga1 180.0 1_455 9_655 ?
Ru1 Ru2 Ga1 0.00(3) 9_655 9_655 ?
Ru1 Ru2 Ga1 60.94(3) 7_545 9_655 ?
Ru1 Ru2 Ga1 119.06(3) 15_565 9_655 ?
Ga1 Ru2 Ga1 180.0 1_455 9_655 ?
Ga1 Ru2 Nb4 116.865(12) 15_565 9 ?
Ga1 Ru2 Nb4 63.135(12) 7_545 9 ?
Ru1 Ru2 Nb4 63.135(12) 1_455 9 ?
Ru1 Ru2 Nb4 116.865(12) 9_655 9 ?
Ru1 Ru2 Nb4 63.135(12) 7_545 9 ?
Ru1 Ru2 Nb4 116.865(12) 15_565 9 ?
Ga1 Ru2 Nb4 63.135(12) 1_455 9 ?
Ga1 Ru2 Nb4 116.865(12) 9_655 9 ?
Ga1 Ru2 Nb4 63.135(12) 15_565 10 ?
Ga1 Ru2 Nb4 116.865(12) 7_545 10 ?
Ru1 Ru2 Nb4 116.865(12) 1_455 10 ?
Ru1 Ru2 Nb4 63.135(12) 9_655 10 ?
Ru1 Ru2 Nb4 116.865(12) 7_545 10 ?
Ru1 Ru2 Nb4 63.135(12) 15_565 10 ?
Ga1 Ru2 Nb4 116.865(12) 1_455 10 ?
Ga1 Ru2 Nb4 63.135(12) 9_655 10 ?
Nb4 Ru2 Nb4 126.04(3) 9 10 ?
Ga1 Ru2 Nb4 116.865(12) 15_565 2 ?
Ga1 Ru2 Nb4 63.135(12) 7_545 2 ?
Ru1 Ru2 Nb4 63.135(12) 1_455 2 ?
Ru1 Ru2 Nb4 116.865(12) 9_655 2 ?
Ru1 Ru2 Nb4 63.135(12) 7_545 2 ?
Ru1 Ru2 Nb4 116.865(12) 15_565 2 ?
Ga1 Ru2 Nb4 63.135(12) 1_455 2 ?
Ga1 Ru2 Nb4 116.865(12) 9_655 2 ?
Nb4 Ru2 Nb4 53.96(3) 9 2 ?
Nb4 Ru2 Nb4 180.00(2) 10 2 ?
Ga1 Ru2 Nb4 63.135(12) 15_565 . ?
Ga1 Ru2 Nb4 116.865(12) 7_545 . ?
Ru1 Ru2 Nb4 116.865(12) 1_455 . ?
Ru1 Ru2 Nb4 63.135(12) 9_655 . ?
Ru1 Ru2 Nb4 116.865(12) 7_545 . ?
Ru1 Ru2 Nb4 63.135(12) 15_565 . ?
Ga1 Ru2 Nb4 116.865(12) 1_455 . ?
Ga1 Ru2 Nb4 63.135(12) 9_655 . ?
Nb4 Ru2 Nb4 180.0 9 . ?
Nb4 Ru2 Nb4 53.95(2) 10 . ?
Nb4 Ru2 Nb4 126.05(2) 2 . ?
Nb5 Nb3 Nb5 118.60(3) 7 . ?
Nb5 Nb3 Nb3 120.699(17) 7 9_665 ?
Nb5 Nb3 Nb3 120.698(17) . 9_665 ?
Nb5 Nb3 Ga2 104.557(5) 7 3 ?
Nb5 Nb3 Ga2 104.557(5) . 3 ?
Nb3 Nb3 Ga2 60.505(13) 9_665 3 ?
Nb5 Nb3 Ru2 104.557(5) 7 3 ?
Nb5 Nb3 Ru2 104.557(5) . 3 ?
Nb3 Nb3 Ru2 60.505(13) 9_665 3 ?
Ga2 Nb3 Ru2 0.0 3 3 ?
Nb5 Nb3 Ga2 104.557(5) 7 3_554 ?
Nb5 Nb3 Ga2 104.557(5) . 3_554 ?
Nb3 Nb3 Ga2 60.505(13) 9_665 3_554 ?
Ga2 Nb3 Ga2 121.01(3) 3 3_554 ?
Ru2 Nb3 Ga2 121.01(3) 3 3_554 ?
Nb5 Nb3 Ru2 104.557(5) 7 3_554 ?
Nb5 Nb3 Ru2 104.557(5) . 3_554 ?
Nb3 Nb3 Ru2 60.505(13) 9_665 3_554 ?
Ga2 Nb3 Ru2 121.01(3) 3 3_554 ?
Ru2 Nb3 Ru2 121.01(3) 3 3_554 ?
Ga2 Nb3 Ru2 0.0 3_554 3_554 ?
Nb5 Nb3 Ru1 104.04(2) 7 3_544 ?
Nb5 Nb3 Ru1 58.452(12) . 3_544 ?
Nb3 Nb3 Ru1 105.955(17) 9_665 3_544 ?
Ga2 Nb3 Ru1 151.289(17) 3 3_544 ?
Ru2 Nb3 Ru1 151.289(17) 3 3_544 ?
Ga2 Nb3 Ru1 52.672(11) 3_554 3_544 ?
Ru2 Nb3 Ru1 52.672(11) 3_554 3_544 ?
Nb5 Nb3 Ru1 58.452(12) 7 13_565 ?
Nb5 Nb3 Ru1 104.04(2) . 13_565 ?
Nb3 Nb3 Ru1 105.955(17) 9_665 13_565 ?
Ga2 Nb3 Ru1 151.289(17) 3 13_565 ?
Ru2 Nb3 Ru1 151.289(17) 3 13_565 ?
Ga2 Nb3 Ru1 52.672(12) 3_554 13_565 ?
Ru2 Nb3 Ru1 52.672(12) 3_554 13_565 ?
Ru1 Nb3 Ru1 52.88(2) 3_544 13_565 ?
Nb5 Nb3 Ga1 58.452(12) 7 13_565 ?
Nb5 Nb3 Ga1 104.04(2) . 13_565 ?
Nb3 Nb3 Ga1 105.955(17) 9_665 13_565 ?
Ga2 Nb3 Ga1 151.289(17) 3 13_565 ?
Ru2 Nb3 Ga1 151.289(17) 3 13_565 ?
Ga2 Nb3 Ga1 52.672(12) 3_554 13_565 ?
Ru2 Nb3 Ga1 52.672(12) 3_554 13_565 ?
Ru1 Nb3 Ga1 52.88(2) 3_544 13_565 ?
Ru1 Nb3 Ga1 0.000(19) 13_565 13_565 ?
Nb5 Nb3 Ga1 104.04(2) 7 3_544 ?
Nb5 Nb3 Ga1 58.452(12) . 3_544 ?
Nb3 Nb3 Ga1 105.955(17) 9_665 3_544 ?
Ga2 Nb3 Ga1 151.289(17) 3 3_544 ?
Ru2 Nb3 Ga1 151.289(17) 3 3_544 ?
Ga2 Nb3 Ga1 52.672(11) 3_554 3_544 ?
Ru2 Nb3 Ga1 52.672(11) 3_554 3_544 ?
Ru1 Nb3 Ga1 0.00(2) 3_544 3_544 ?
Ru1 Nb3 Ga1 52.88(2) 13_565 3_544 ?
Ga1 Nb3 Ga1 52.88(2) 13_565 3_544 ?
Nb5 Nb3 Ga1 104.04(2) 7 3_545 ?
Nb5 Nb3 Ga1 58.452(12) . 3_545 ?
Nb3 Nb3 Ga1 105.955(17) 9_665 3_545 ?
Ga2 Nb3 Ga1 52.672(11) 3 3_545 ?
Ru2 Nb3 Ga1 52.672(11) 3 3_545 ?
Ga2 Nb3 Ga1 151.289(17) 3_554 3_545 ?
Ru2 Nb3 Ga1 151.289(17) 3_554 3_545 ?
Ru1 Nb3 Ga1 116.89(2) 3_544 3_545 ?
Ru1 Nb3 Ga1 148.09(3) 13_565 3_545 ?
Ga1 Nb3 Ga1 148.09(3) 13_565 3_545 ?
Ga1 Nb3 Ga1 116.89(2) 3_544 3_545 ?
Nb4 Nb4 Nb4 180.0 10_556 10 ?
Nb4 Nb4 Ru2 116.977(13) 10_556 . ?
Nb4 Nb4 Ru2 63.023(12) 10 . ?
Nb4 Nb4 Ga1 63.407(14) 10_556 13_566 ?
Nb4 Nb4 Ga1 116.594(13) 10 13_566 ?
Ru2 Nb4 Ga1 151.780(13) . 13_566 ?
Nb4 Nb4 Ga1 63.407(14) 10_556 3_545 ?
Nb4 Nb4 Ga1 116.594(13) 10 3_545 ?
Ru2 Nb4 Ga1 151.780(13) . 3_545 ?
Ga1 Nb4 Ga1 56.04(3) 13_566 3_545 ?
Nb4 Nb4 Ru1 63.407(14) 10_556 3_545 ?
Nb4 Nb4 Ru1 116.594(13) 10 3_545 ?
Ru2 Nb4 Ru1 151.780(13) . 3_545 ?
Ga1 Nb4 Ru1 56.04(3) 13_566 3_545 ?
Ga1 Nb4 Ru1 0.00(2) 3_545 3_545 ?
Nb4 Nb4 Ru1 63.407(14) 10_556 13_566 ?
Nb4 Nb4 Ru1 116.594(13) 10 13_566 ?
Ru2 Nb4 Ru1 151.780(13) . 13_566 ?
Ga1 Nb4 Ru1 0.00(3) 13_566 13_566 ?
Ga1 Nb4 Ru1 56.04(3) 3_545 13_566 ?
Ru1 Nb4 Ru1 56.04(3) 3_545 13_566 ?
Nb4 Nb4 Ga1 116.614(13) 10_556 15_565 ?
Nb4 Nb4 Ga1 63.386(13) 10 15_565 ?
Ru2 Nb4 Ga1 55.108(15) . 15_565 ?
Ga1 Nb4 Ga1 98.23(2) 13_566 15_565 ?
Ga1 Nb4 Ga1 152.588(15) 3_545 15_565 ?
Ru1 Nb4 Ga1 152.588(15) 3_545 15_565 ?
Ru1 Nb4 Ga1 98.23(2) 13_566 15_565 ?
Nb4 Nb4 Ga1 116.614(13) 10_556 9_655 ?
Nb4 Nb4 Ga1 63.386(13) 10 9_655 ?
Ru2 Nb4 Ga1 55.108(15) . 9_655 ?
Ga1 Nb4 Ga1 152.588(15) 13_566 9_655 ?
Ga1 Nb4 Ga1 98.23(2) 3_545 9_655 ?
Ru1 Nb4 Ga1 98.23(2) 3_545 9_655 ?
Ru1 Nb4 Ga1 152.588(15) 13_566 9_655 ?
Ga1 Nb4 Ga1 104.84(3) 15_565 9_655 ?
Nb4 Nb4 Ru1 116.614(13) 10_556 15_565 ?
Nb4 Nb4 Ru1 63.386(13) 10 15_565 ?
Ru2 Nb4 Ru1 55.108(15) . 15_565 ?
Ga1 Nb4 Ru1 98.23(2) 13_566 15_565 ?
Ga1 Nb4 Ru1 152.588(15) 3_545 15_565 ?
Ru1 Nb4 Ru1 152.588(15) 3_545 15_565 ?
Ru1 Nb4 Ru1 98.23(2) 13_566 15_565 ?
Ga1 Nb4 Ru1 0.00(3) 15_565 15_565 ?
Ga1 Nb4 Ru1 104.84(3) 9_655 15_565 ?
Nb4 Nb4 Ru1 116.614(13) 10_556 9_655 ?
Nb4 Nb4 Ru1 63.386(13) 10 9_655 ?
Ru2 Nb4 Ru1 55.108(15) . 9_655 ?
Ga1 Nb4 Ru1 152.588(15) 13_566 9_655 ?
Ga1 Nb4 Ru1 98.23(2) 3_545 9_655 ?
Ru1 Nb4 Ru1 98.23(2) 3_545 9_655 ?
Ru1 Nb4 Ru1 152.588(15) 13_566 9_655 ?
Ga1 Nb4 Ru1 104.84(3) 15_565 9_655 ?
Ga1 Nb4 Ru1 0.00(3) 9_655 9_655 ?
Ru1 Nb4 Ru1 104.84(3) 15_565 9_655 ?
Nb5 Nb5 Nb3 178.75(4) 9_655 . ?
Nb5 Nb5 Ru1 62.08(2) 9_655 . ?
Nb3 Nb5 Ru1 116.67(3) . . ?
Nb5 Nb5 Ga1 62.01(2) 9_655 9_655 ?
Nb3 Nb5 Ga1 119.24(3) . 9_655 ?
Ru1 Nb5 Ga1 124.08(2) . 9_655 ?
Nb5 Nb5 Ru1 62.01(2) 9_655 9_655 ?
Nb3 Nb5 Ru1 119.24(3) . 9_655 ?
Ru1 Nb5 Ru1 124.08(2) . 9_655 ?
Ga1 Nb5 Ru1 0.00(2) 9_655 9_655 ?
Nb5 Nb5 Ga1 114.289(15) 9_655 3_545 ?
Nb3 Nb5 Ga1 65.718(15) . 3_545 ?
Ru1 Nb5 Ga1 101.142(14) . 3_545 ?
Ga1 Nb5 Ga1 101.096(13) 9_655 3_545 ?
Ru1 Nb5 Ga1 101.096(13) 9_655 3_545 ?
Nb5 Nb5 Ru1 114.289(15) 9_655 3_545 ?
Nb3 Nb5 Ru1 65.718(15) . 3_545 ?
Ru1 Nb5 Ru1 101.142(14) . 3_545 ?
Ga1 Nb5 Ru1 101.096(13) 9_655 3_545 ?
Ru1 Nb5 Ru1 101.096(13) 9_655 3_545 ?
Ga1 Nb5 Ru1 0.00(3) 3_545 3_545 ?
Nb5 Nb5 Ru1 114.289(15) 9_655 3_544 ?
Nb3 Nb5 Ru1 65.718(15) . 3_544 ?
Ru1 Nb5 Ru1 101.142(14) . 3_544 ?
Ga1 Nb5 Ru1 101.096(13) 9_655 3_544 ?
Ru1 Nb5 Ru1 101.096(13) 9_655 3_544 ?
Ga1 Nb5 Ru1 131.42(3) 3_545 3_544 ?
Ru1 Nb5 Ru1 131.42(3) 3_545 3_544 ?
Nb5 Nb5 Ga1 114.289(15) 9_655 3_544 ?
Nb3 Nb5 Ga1 65.718(15) . 3_544 ?
Ru1 Nb5 Ga1 101.142(14) . 3_544 ?
Ga1 Nb5 Ga1 101.096(13) 9_655 3_544 ?
Ru1 Nb5 Ga1 101.096(13) 9_655 3_544 ?
Ga1 Nb5 Ga1 131.42(3) 3_545 3_544 ?
Ru1 Nb5 Ga1 131.42(3) 3_545 3_544 ?
Ru1 Nb5 Ga1 0.00(2) 3_544 3_544 ?
Nb5 Nb5 Nb4 113.75(3) 9_655 . ?
Nb3 Nb5 Nb4 67.367(18) . . ?
Ru1 Nb5 Nb4 155.584(12) . . ?
Ga1 Nb5 Nb4 57.828(17) 9_655 . ?
Ru1 Nb5 Nb4 57.828(17) 9_655 . ?
Ga1 Nb5 Nb4 57.167(18) 3_545 . ?
Ru1 Nb5 Nb4 57.167(18) 3_545 . ?
Ru1 Nb5 Nb4 102.11(2) 3_544 . ?
Ga1 Nb5 Nb4 102.11(2) 3_544 . ?
Nb5 Nb5 Nb4 113.75(3) 9_655 10 ?
Nb3 Nb5 Nb4 67.367(18) . 10 ?
Ru1 Nb5 Nb4 155.584(12) . 10 ?
Ga1 Nb5 Nb4 57.828(17) 9_655 10 ?
Ru1 Nb5 Nb4 57.828(17) 9_655 10 ?
Ga1 Nb5 Nb4 102.11(2) 3_545 10 ?
Ru1 Nb5 Nb4 102.11(2) 3_545 10 ?
Ru1 Nb5 Nb4 57.166(18) 3_544 10 ?
Ga1 Nb5 Nb4 57.166(18) 3_544 10 ?
Nb4 Nb5 Nb4 48.72(2) . 10 ?

_refine_diff_density_max         2.788
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.388

_shelxl_version_number           2013-4

