# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mdb0905
_database_code_depnum_ccdc_archive 'CCDC 2166026'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu0.80 Nb16 Sb8 Si4'
_chemical_formula_sum            'Cu0.80 Nb16 Sb8 Si4'
_chemical_formula_weight         2623.75
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-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'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'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'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   10.3954(3)
_cell_length_b                   10.3954(3)
_cell_length_c                   4.9233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     532.03(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    503
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.6020
_cell_measurement_theta_min      8.5020
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    149.062
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1143
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0010
1 0 -1 0.0010
1 -1 1 0.0010
-1 1 -1 0.0010
-1 -1 0 0.0010
1 1 0 0.0010

_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002

_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            838
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.290
_diffrn_reflns_theta_min         6.020
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  25.00   0.50   10.00    --  -54.70  19.00  30.00  102
  2  ω    -35.00  -6.00   0.50   15.00    --  -84.25  30.00 -90.00   58
  3  ω    -92.00  -9.00   0.50   10.00    --  -54.70 125.00 150.00  166
  4  ω     30.00  99.00   0.50   10.00    --   51.70  77.00-120.00  138
  5  ω     94.00 178.00   0.50   15.00    --  105.75  45.00 -60.00  168
  6  ω     94.00 178.00   0.50   15.00    --  105.75  45.00  60.00  168
  7  ω     35.00  71.00   0.50   15.00    --  105.75 -61.00-120.00   72
  8  ω   -130.00-114.50   0.50   10.00    --  -54.70 -99.00 -90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0688659000
_diffrn_orient_matrix_UB_12      -0.0269967000
_diffrn_orient_matrix_UB_13      0.2711366000
_diffrn_orient_matrix_UB_21      -0.0881402000
_diffrn_orient_matrix_UB_22      0.0976748000
_diffrn_orient_matrix_UB_23      0.1435926000
_diffrn_orient_matrix_UB_31      -0.0970015000
_diffrn_orient_matrix_UB_32      -0.1082168000
_diffrn_orient_matrix_UB_33      0.0622953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                147
_reflns_number_total             166

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.396
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.14385(8) 0.64385(8) 0.500000 0.0110(4) Uani 1 4 d S T P . .
Nb1 Nb 0.29297(9) 0.41603(9) 0.500000 0.0080(4) Uani 1 2 d S T P . .
Si1 Si 0.500000 0.500000 0.750000 0.0063(12) Uani 1 8 d S T P . .
Cu1 Cu 0.000000 0.500000 0.750000 0.021(7) Uani 0.199(16) 8 d S T . . .


_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
Sb1 Nb1 2.8305(9) . ?
Sb1 Nb1 2.9749(6) 21_566 ?
Sb1 Nb1 2.9749(6) 11 ?
Sb1 Nb1 2.9749(6) 11_554 ?
Sb1 Nb1 2.8305(9) 15_455 ?
Sb1 Nb1 2.9749(6) 21_565 ?
Sb1 Nb1 2.9046(13) 19_566 ?
Sb1 Nb1 2.9046(13) 13 ?
Sb1 Cu1 2.4469(10) . ?
Sb1 Cu1 2.4469(10) 17_566 ?
Nb1 Nb1 3.0179(11) 21_565 ?
Nb1 Nb1 3.0179(11) 21_566 ?
Nb1 Nb1 3.0725(19) 31 ?
Nb1 Nb1 3.2844(14) 3_655 ?
Nb1 Nb1 3.0549(11) 7 ?
Nb1 Nb1 3.0549(11) 7_556 ?
Nb1 Si1 2.6284(8) . ?
Nb1 Si1 2.6284(8) 17_666 ?
Si1 Si1 2.46165(11) 17_666 ?
Si1 Si1 2.46165(11) 17_667 ?
Cu1 Cu1 2.46165(11) 17_567 ?
Cu1 Cu1 2.46165(11) 17_566 ?

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
Nb1 Sb1 Nb1 156.41(6) . 15_455 ?
Nb1 Sb1 Nb1 94.93(3) 19_566 11 ?
Nb1 Sb1 Nb1 154.53(6) 21_566 11_554 ?
Nb1 Sb1 Nb1 62.59(2) 15_455 11 ?
Nb1 Sb1 Nb1 123.406(13) 15_455 21_565 ?
Nb1 Sb1 Nb1 62.18(3) 21_565 11_554 ?
Nb1 Sb1 Nb1 69.86(4) . 19_566 ?
Nb1 Sb1 Nb1 62.60(3) 19_566 21_566 ?
Nb1 Sb1 Nb1 62.60(3) 13 11 ?
Nb1 Sb1 Nb1 94.93(3) 19_566 11_554 ?
Nb1 Sb1 Nb1 62.59(2) 15_455 11_554 ?
Nb1 Sb1 Nb1 62.60(3) 13 11_554 ?
Nb1 Sb1 Nb1 111.68(3) 11 11_554 ?
Nb1 Sb1 Nb1 133.73(3) . 13 ?
Nb1 Sb1 Nb1 111.68(3) 21_566 21_565 ?
Nb1 Sb1 Nb1 123.406(13) . 11 ?
Nb1 Sb1 Nb1 94.93(3) 13 21_566 ?
Nb1 Sb1 Nb1 69.86(4) 15_455 13 ?
Nb1 Sb1 Nb1 62.18(3) 21_566 11 ?
Nb1 Sb1 Nb1 123.406(13) . 11_554 ?
Nb1 Sb1 Nb1 62.59(2) . 21_566 ?
Nb1 Sb1 Nb1 133.73(3) 15_455 19_566 ?
Nb1 Sb1 Nb1 62.60(3) 19_566 21_565 ?
Nb1 Sb1 Nb1 62.59(2) . 21_565 ?
Nb1 Sb1 Nb1 94.93(3) 13 21_565 ?
Nb1 Sb1 Nb1 154.53(6) 21_565 11 ?
Nb1 Sb1 Nb1 123.406(13) 15_455 21_566 ?
Nb1 Sb1 Nb1 63.86(5) 19_566 13 ?
Cu1 Sb1 Nb1 76.958(19) . 11 ?
Cu1 Sb1 Nb1 137.180(13) . 19_566 ?
Cu1 Sb1 Nb1 127.36(4) . 21_565 ?
Cu1 Sb1 Nb1 76.958(19) . 21_566 ?
Cu1 Sb1 Nb1 127.36(4) 17_566 11 ?
Cu1 Sb1 Nb1 127.36(4) . 11_554 ?
Cu1 Sb1 Nb1 79.82(2) . . ?
Cu1 Sb1 Nb1 137.180(13) . 13 ?
Cu1 Sb1 Nb1 79.82(2) . 15_455 ?
Cu1 Sb1 Nb1 79.82(2) 17_566 15_455 ?
Cu1 Sb1 Nb1 79.82(2) 17_566 . ?
Cu1 Sb1 Nb1 76.958(19) 17_566 21_565 ?
Cu1 Sb1 Nb1 76.958(19) 17_566 11_554 ?
Cu1 Sb1 Nb1 137.180(13) 17_566 13 ?
Cu1 Sb1 Nb1 137.180(13) 17_566 19_566 ?
Cu1 Sb1 Nb1 127.36(4) 17_566 21_566 ?
Cu1 Sb1 Cu1 60.40(3) 17_566 . ?
Sb1 Nb1 Sb1 159.86(4) . 3_655 ?
Sb1 Nb1 Sb1 83.67(4) . 27_456 ?
Sb1 Nb1 Sb1 85.07(3) 3_655 27_456 ?
Sb1 Nb1 Sb1 83.67(4) . 27_455 ?
Sb1 Nb1 Sb1 85.07(3) 3_655 27_455 ?
Sb1 Nb1 Sb1 111.68(3) 27_455 27_456 ?
Sb1 Nb1 Nb1 125.43(3) . 7_556 ?
Sb1 Nb1 Nb1 56.364(12) 27_455 21_565 ?
Sb1 Nb1 Nb1 57.57(2) 27_455 7 ?
Sb1 Nb1 Nb1 58.909(17) 27_456 31 ?
Sb1 Nb1 Nb1 125.43(3) . 7 ?
Sb1 Nb1 Nb1 142.75(4) 27_455 21_566 ?
Sb1 Nb1 Nb1 54.01(3) 3_655 3_655 ?
Sb1 Nb1 Nb1 61.05(3) . 21_566 ?
Sb1 Nb1 Nb1 61.05(3) . 21_565 ?
Sb1 Nb1 Nb1 124.30(3) 3_655 21_565 ?
Sb1 Nb1 Nb1 142.88(3) 27_456 7 ?
Sb1 Nb1 Nb1 59.83(3) 3_655 7_556 ?
Sb1 Nb1 Nb1 58.07(2) 3_655 31 ?
Sb1 Nb1 Nb1 58.909(17) 27_455 31 ?
Sb1 Nb1 Nb1 142.75(4) 27_456 21_565 ?
Sb1 Nb1 Nb1 124.30(3) 3_655 21_566 ?
Sb1 Nb1 Nb1 113.48(3) 27_455 3_655 ?
Sb1 Nb1 Nb1 146.13(4) . 3_655 ?
Sb1 Nb1 Nb1 142.88(3) 27_455 7_556 ?
Sb1 Nb1 Nb1 113.48(3) 27_456 3_655 ?
Sb1 Nb1 Nb1 101.79(3) . 31 ?
Sb1 Nb1 Nb1 59.83(3) 3_655 7 ?
Sb1 Nb1 Nb1 56.364(12) 27_456 21_566 ?
Sb1 Nb1 Nb1 57.57(2) 27_456 7_556 ?
Nb1 Nb1 Nb1 65.48(2) 21_566 7_556 ?
Nb1 Nb1 Nb1 112.08(2) 31 3_655 ?
Nb1 Nb1 Nb1 154.095(7) 21_565 7_556 ?
Nb1 Nb1 Nb1 109.31(6) 21_566 21_565 ?
Nb1 Nb1 Nb1 114.146(18) 21_566 31 ?
Nb1 Nb1 Nb1 65.48(2) 21_565 7 ?
Nb1 Nb1 Nb1 56.72(3) 7 3_655 ?
Nb1 Nb1 Nb1 107.37(6) 7_556 7 ?
Nb1 Nb1 Nb1 154.095(7) 21_566 7 ?
Nb1 Nb1 Nb1 103.022(5) 21_565 3_655 ?
Nb1 Nb1 Nb1 56.72(3) 7_556 3_655 ?
Nb1 Nb1 Nb1 114.146(18) 21_565 31 ?
Nb1 Nb1 Nb1 90.0 7 31 ?
Nb1 Nb1 Nb1 90.0 7_556 31 ?
Nb1 Nb1 Nb1 103.022(5) 21_566 3_655 ?
Si1 Nb1 Sb1 96.237(9) . 27_456 ?
Si1 Nb1 Sb1 99.82(3) . . ?
Si1 Nb1 Sb1 97.95(3) 17_666 3_655 ?
Si1 Nb1 Sb1 152.08(3) . 27_455 ?
Si1 Nb1 Sb1 152.08(3) 17_666 27_456 ?
Si1 Nb1 Sb1 97.95(3) . 3_655 ?
Si1 Nb1 Sb1 96.237(9) 17_666 27_455 ?
Si1 Nb1 Sb1 99.82(3) 17_666 . ?
Si1 Nb1 Nb1 51.334(4) . 3_655 ?
Si1 Nb1 Nb1 144.470(15) . 31 ?
Si1 Nb1 Nb1 54.965(15) 17_666 21_565 ?
Si1 Nb1 Nb1 54.965(15) . 21_566 ?
Si1 Nb1 Nb1 100.94(3) . 21_565 ?
Si1 Nb1 Nb1 51.334(4) 17_666 3_655 ?
Si1 Nb1 Nb1 54.470(16) . 7_556 ?
Si1 Nb1 Nb1 99.99(3) . 7 ?
Si1 Nb1 Nb1 99.99(3) 17_666 7_556 ?
Si1 Nb1 Nb1 144.470(15) 17_666 31 ?
Si1 Nb1 Nb1 54.470(16) 17_666 7 ?
Si1 Nb1 Nb1 100.94(3) 17_666 21_566 ?
Si1 Nb1 Si1 55.84(2) . 17_666 ?
Nb1 Si1 Nb1 70.07(3) . 21_566 ?
Nb1 Si1 Nb1 77.333(8) 3_655 17_666 ?
Nb1 Si1 Nb1 124.16(2) . 17_666 ?
Nb1 Si1 Nb1 124.16(2) 5_656 21_566 ?
Nb1 Si1 Nb1 139.74(4) . 23_666 ?
Nb1 Si1 Nb1 139.74(4) 17_666 7_556 ?
Nb1 Si1 Nb1 141.21(4) 17_666 21_566 ?
Nb1 Si1 Nb1 71.06(3) 23_666 17_666 ?
Nb1 Si1 Nb1 70.07(3) 3_655 7_556 ?
Nb1 Si1 Nb1 70.07(3) 5_656 17_666 ?
Nb1 Si1 Nb1 77.333(8) . 3_655 ?
Nb1 Si1 Nb1 71.06(3) 3_655 5_656 ?
Nb1 Si1 Nb1 77.333(8) 23_666 21_566 ?
Nb1 Si1 Nb1 139.74(4) 3_655 21_566 ?
Nb1 Si1 Nb1 77.333(8) 17_666 19_566 ?
Nb1 Si1 Nb1 71.06(3) 21_566 19_566 ?
Nb1 Si1 Nb1 139.74(4) 5_656 19_566 ?
Nb1 Si1 Nb1 77.333(8) 23_666 5_656 ?
Nb1 Si1 Nb1 77.333(8) 5_656 7_556 ?
Nb1 Si1 Nb1 124.16(2) 23_666 7_556 ?
Nb1 Si1 Nb1 71.06(3) . 7_556 ?
Nb1 Si1 Nb1 77.333(8) 7_556 21_566 ?
Nb1 Si1 Nb1 141.21(4) 7_556 19_566 ?
Nb1 Si1 Nb1 77.334(8) . 19_566 ?
Nb1 Si1 Nb1 141.21(4) . 5_656 ?
Nb1 Si1 Nb1 141.21(4) 23_666 3_655 ?
Nb1 Si1 Nb1 124.16(2) 3_655 19_566 ?
Nb1 Si1 Nb1 70.07(3) 23_666 19_566 ?
Si1 Si1 Nb1 62.078(10) 17_666 . ?
Si1 Si1 Nb1 117.922(10) 17_667 17_666 ?
Si1 Si1 Nb1 62.078(10) 17_666 19_566 ?
Si1 Si1 Nb1 62.078(10) 17_666 3_655 ?
Si1 Si1 Nb1 62.078(10) 17_666 17_666 ?
Si1 Si1 Nb1 117.922(10) 17_666 21_566 ?
Si1 Si1 Nb1 117.922(10) 17_667 . ?
Si1 Si1 Nb1 62.078(10) 17_667 7_556 ?
Si1 Si1 Nb1 117.922(10) 17_666 7_556 ?
Si1 Si1 Nb1 62.078(10) 17_667 5_656 ?
Si1 Si1 Nb1 62.078(10) 17_667 21_566 ?
Si1 Si1 Nb1 117.922(10) 17_667 19_566 ?
Si1 Si1 Nb1 117.922(10) 17_666 23_666 ?
Si1 Si1 Nb1 62.078(10) 17_667 23_666 ?
Si1 Si1 Nb1 117.922(10) 17_667 3_655 ?
Si1 Si1 Nb1 117.922(10) 17_666 5_656 ?
Si1 Si1 Si1 180.0 17_667 17_666 ?
Sb1 Cu1 Sb1 119.60(3) . 17_566 ?
Sb1 Cu1 Sb1 104.656(12) . 27_456 ?
Sb1 Cu1 Sb1 104.656(12) 17_566 27_456 ?
Sb1 Cu1 Sb1 104.656(12) . 11 ?
Sb1 Cu1 Sb1 104.656(12) 17_566 11 ?
Sb1 Cu1 Sb1 119.60(3) 27_456 11 ?
Sb1 Cu1 Cu1 120.199(13) 11 17_566 ?
Sb1 Cu1 Cu1 120.199(13) . 17_567 ?
Sb1 Cu1 Cu1 59.801(13) 11 17_567 ?
Sb1 Cu1 Cu1 59.801(13) 17_566 17_566 ?
Sb1 Cu1 Cu1 120.199(13) 27_456 17_566 ?
Sb1 Cu1 Cu1 120.199(13) 17_566 17_567 ?
Sb1 Cu1 Cu1 59.801(13) . 17_566 ?
Sb1 Cu1 Cu1 59.801(13) 27_456 17_567 ?
Cu1 Cu1 Cu1 180.0 17_567 17_566 ?


####################################################################### 
# 
# 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_mdb2412
_database_code_depnum_ccdc_archive 'CCDC 2166027'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb16 Pd0.80 Sb8 Si4'
_chemical_formula_sum            'Nb16 Pd0.80 Sb8 Si4'
_chemical_formula_weight         2658.04
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-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'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'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'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   10.3991(2)
_cell_length_b                   10.3991(2)
_cell_length_c                   4.93619(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     533.81(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      79.1290
_cell_measurement_theta_min      8.5360
_shelx_estimated_absorpt_T_max   0.310
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    153.021
_exptl_absorpt_correction_T_max  0.221
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1157
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2368
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.788
_diffrn_reflns_theta_min         6.018
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -23.00   0.50    6.00    --  -51.56 145.00 159.00  158
  2  ω   -161.00 -75.00   0.50   24.00    --  -86.25 -45.00  30.00  172
  3  ω   -125.00 -73.00   0.50    6.00    --  -51.56-125.00  60.00  104
  4  ω   -124.00 -30.00   0.50    6.00    --  -51.56 -77.00 120.00  188
  5  ω   -128.00 -43.00   0.50    6.00    --  -51.56 -38.00-120.00  170
  6  ω   -161.00 -75.00   0.50   24.00    --  -86.25 -45.00-180.00  172
  7  ω   -159.00 -65.00   0.50   24.00    --  -86.25 -77.00-120.00  188
  8  ω   -159.00 -65.00   0.50   24.00    --  -86.25 -77.00   0.00  188
  9  ω     34.00 112.00   0.50   24.00    --  107.75-125.00 -84.00  156
 10  ω     32.00 106.00   0.50   24.00    --  107.75 -94.00  60.00  148
 11  ω     32.00 109.00   0.50   24.00    --  107.75-111.00 120.00  154
 12  ω     98.00 178.00   0.50   24.00    --  107.75  15.00 -60.00  160
 13  ω     97.00 178.00   0.50   24.00    --  107.75  45.00  60.00  162
 14  ω     87.00 178.00   0.50   24.00    --  107.75  75.00 110.00  182
 15  ω     37.00  99.00   0.50   24.00    --  107.75 -61.00 -90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0655375000
_diffrn_orient_matrix_UB_12      -0.0843385000
_diffrn_orient_matrix_UB_13      0.2162659000
_diffrn_orient_matrix_UB_21      0.0522684000
_diffrn_orient_matrix_UB_22      -0.0889300000
_diffrn_orient_matrix_UB_23      -0.2239795000
_diffrn_orient_matrix_UB_31      0.1221449000
_diffrn_orient_matrix_UB_32      0.0832865000
_diffrn_orient_matrix_UB_33      -0.0203428000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                163
_reflns_number_total             166

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0162
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+1.6732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0371
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nb1 Nb 0.29305(4) 0.58369(4) 0.500000 0.0125(2) Uani 1 2 d S T P . .
Pd1 Pd 0.000000 0.500000 0.250000 0.0147(15) Uani 0.199(5) 8 d S T . . .
Sb1 Sb 0.14470(4) 0.35530(4) 0.500000 0.0170(2) Uani 1 4 d S T P . .
Si1 Si 0.500000 0.500000 0.750000 0.0131(6) Uani 1 8 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
Nb1 Nb1 3.0201(5) 21_565 ?
Nb1 Nb1 3.0790(9) 15_455 ?
Nb1 Nb1 3.0623(5) 23_666 ?
Nb1 Nb1 3.0623(5) 23_665 ?
Nb1 Nb1 3.2829(6) 19_566 ?
Nb1 Nb1 3.0201(5) 21_566 ?
Nb1 Sb1 2.8321(4) . ?
Nb1 Sb1 2.8977(6) 19_566 ?
Nb1 Sb1 2.9789(3) 11 ?
Nb1 Sb1 2.9789(3) 11_554 ?
Nb1 Si1 2.6290(4) 17_666 ?
Nb1 Si1 2.6290(4) . ?
Pd1 Pd1 2.46810(8) 17_565 ?
Pd1 Pd1 2.46810(8) 17_566 ?
Pd1 Sb1 2.4600(5) . ?
Pd1 Sb1 2.4600(5) 27_455 ?
Pd1 Sb1 2.4600(5) 17_566 ?
Pd1 Sb1 2.4600(5) 11_554 ?
Si1 Si1 2.46810(8) 17_667 ?
Si1 Si1 2.46810(8) 17_666 ?

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
Nb1 Nb1 Nb1 109.61(3) 21_565 21_566 ?
Nb1 Nb1 Nb1 103.003(3) 21_566 19_566 ?
Nb1 Nb1 Nb1 114.050(8) 21_566 15_455 ?
Nb1 Nb1 Nb1 154.142(3) 21_566 23_665 ?
Nb1 Nb1 Nb1 65.328(9) 21_566 23_666 ?
Nb1 Nb1 Nb1 114.050(8) 21_565 15_455 ?
Nb1 Nb1 Nb1 90.001(1) 23_665 15_455 ?
Nb1 Nb1 Nb1 103.003(2) 21_565 19_566 ?
Nb1 Nb1 Nb1 56.716(14) 23_666 19_566 ?
Nb1 Nb1 Nb1 107.41(2) 23_666 23_665 ?
Nb1 Nb1 Nb1 56.716(14) 23_665 19_566 ?
Nb1 Nb1 Nb1 112.019(10) 15_455 19_566 ?
Nb1 Nb1 Nb1 65.328(9) 21_565 23_665 ?
Nb1 Nb1 Nb1 154.142(3) 21_565 23_666 ?
Nb1 Nb1 Nb1 90.001(1) 23_666 15_455 ?
Sb1 Nb1 Nb1 58.883(7) 11_554 15_455 ?
Sb1 Nb1 Nb1 54.110(15) 19_566 19_566 ?
Sb1 Nb1 Nb1 56.336(6) 11 21_566 ?
Sb1 Nb1 Nb1 58.883(7) 11 15_455 ?
Sb1 Nb1 Nb1 56.336(6) 11_554 21_565 ?
Sb1 Nb1 Nb1 143.115(17) 11_554 21_566 ?
Sb1 Nb1 Nb1 59.901(12) 19_566 23_666 ?
Sb1 Nb1 Nb1 145.986(18) . 19_566 ?
Sb1 Nb1 Nb1 113.179(15) 11 19_566 ?
Sb1 Nb1 Nb1 124.178(12) 19_566 21_566 ?
Sb1 Nb1 Nb1 113.179(15) 11_554 19_566 ?
Sb1 Nb1 Nb1 125.382(12) . 23_665 ?
Sb1 Nb1 Nb1 57.307(9) 11 23_666 ?
Sb1 Nb1 Nb1 125.382(12) . 23_666 ?
Sb1 Nb1 Nb1 124.178(12) 19_566 21_565 ?
Sb1 Nb1 Nb1 142.692(15) 11_554 23_666 ?
Sb1 Nb1 Nb1 61.098(13) . 21_565 ?
Sb1 Nb1 Nb1 57.307(9) 11_554 23_665 ?
Sb1 Nb1 Nb1 61.098(13) . 21_566 ?
Sb1 Nb1 Nb1 59.901(12) 19_566 23_665 ?
Sb1 Nb1 Nb1 142.692(15) 11 23_665 ?
Sb1 Nb1 Nb1 101.996(13) . 15_455 ?
Sb1 Nb1 Nb1 57.908(10) 19_566 15_455 ?
Sb1 Nb1 Nb1 143.115(17) 11 21_565 ?
Sb1 Nb1 Sb1 84.062(18) . 11_554 ?
Sb1 Nb1 Sb1 84.726(15) 19_566 11 ?
Sb1 Nb1 Sb1 111.895(15) 11_554 11 ?
Sb1 Nb1 Sb1 84.062(18) . 11 ?
Sb1 Nb1 Sb1 159.904(18) . 19_566 ?
Sb1 Nb1 Sb1 84.726(15) 19_566 11_554 ?
Si1 Nb1 Nb1 144.381(7) . 15_455 ?
Si1 Nb1 Nb1 100.033(13) 17_666 23_666 ?
Si1 Nb1 Nb1 54.380(7) . 23_666 ?
Si1 Nb1 Nb1 54.943(7) 17_666 21_565 ?
Si1 Nb1 Nb1 101.116(13) . 21_565 ?
Si1 Nb1 Nb1 51.364(2) . 19_566 ?
Si1 Nb1 Nb1 54.380(7) 17_666 23_665 ?
Si1 Nb1 Nb1 101.116(13) 17_666 21_566 ?
Si1 Nb1 Nb1 144.381(7) 17_666 15_455 ?
Si1 Nb1 Nb1 54.943(7) . 21_566 ?
Si1 Nb1 Nb1 100.033(13) . 23_665 ?
Si1 Nb1 Nb1 51.364(2) 17_666 19_566 ?
Si1 Nb1 Sb1 99.687(15) . . ?
Si1 Nb1 Sb1 152.046(12) . 11_554 ?
Si1 Nb1 Sb1 99.687(15) 17_666 . ?
Si1 Nb1 Sb1 96.057(4) . 11 ?
Si1 Nb1 Sb1 152.046(12) 17_666 11 ?
Si1 Nb1 Sb1 98.036(13) 17_666 19_566 ?
Si1 Nb1 Sb1 98.036(13) . 19_566 ?
Si1 Nb1 Sb1 96.057(4) 17_666 11_554 ?
Si1 Nb1 Si1 55.989(9) . 17_666 ?
Pd1 Pd1 Pd1 180.0 17_566 17_565 ?
Sb1 Pd1 Pd1 120.109(6) 17_566 17_565 ?
Sb1 Pd1 Pd1 59.891(6) . 17_566 ?
Sb1 Pd1 Pd1 59.891(6) 11_554 17_565 ?
Sb1 Pd1 Pd1 120.109(6) 11_554 17_566 ?
Sb1 Pd1 Pd1 120.109(6) . 17_565 ?
Sb1 Pd1 Pd1 120.109(6) 27_455 17_566 ?
Sb1 Pd1 Pd1 59.891(6) 27_455 17_565 ?
Sb1 Pd1 Pd1 59.891(6) 17_566 17_566 ?
Sb1 Pd1 Sb1 104.575(6) 11_554 17_566 ?
Sb1 Pd1 Sb1 104.575(6) 27_455 . ?
Sb1 Pd1 Sb1 104.575(6) 11_554 . ?
Sb1 Pd1 Sb1 119.782(13) 17_566 . ?
Sb1 Pd1 Sb1 104.575(6) 27_455 17_566 ?
Sb1 Pd1 Sb1 119.782(12) 27_455 11_554 ?
Nb1 Sb1 Nb1 62.793(12) 13_545 27_455 ?
Nb1 Sb1 Nb1 62.236(15) 21_566 27_456 ?
Nb1 Sb1 Nb1 123.389(6) . 27_456 ?
Nb1 Sb1 Nb1 123.389(6) . 27_455 ?
Nb1 Sb1 Nb1 111.894(15) 21_566 21_565 ?
Nb1 Sb1 Nb1 156.01(3) 31 . ?
Nb1 Sb1 Nb1 62.566(10) 31 27_455 ?
Nb1 Sb1 Nb1 62.567(10) . 21_565 ?
Nb1 Sb1 Nb1 95.275(15) 3_655 27_455 ?
Nb1 Sb1 Nb1 155.10(3) 21_565 27_456 ?
Nb1 Sb1 Nb1 123.389(6) 31 21_565 ?
Nb1 Sb1 Nb1 62.793(12) 13_545 27_456 ?
Nb1 Sb1 Nb1 62.236(15) 27_455 21_565 ?
Nb1 Sb1 Nb1 69.902(18) 31 13_545 ?
Nb1 Sb1 Nb1 62.566(10) 31 27_456 ?
Nb1 Sb1 Nb1 62.567(10) . 21_566 ?
Nb1 Sb1 Nb1 95.275(15) 3_655 27_456 ?
Nb1 Sb1 Nb1 62.793(12) 3_655 21_566 ?
Nb1 Sb1 Nb1 111.894(15) 27_455 27_456 ?
Nb1 Sb1 Nb1 95.275(15) 13_545 21_566 ?
Nb1 Sb1 Nb1 123.389(6) 31 21_566 ?
Nb1 Sb1 Nb1 134.088(16) . 13_545 ?
Nb1 Sb1 Nb1 155.10(3) 27_455 21_566 ?
Nb1 Sb1 Nb1 62.793(12) 3_655 21_565 ?
Nb1 Sb1 Nb1 64.19(2) 3_655 13_545 ?
Nb1 Sb1 Nb1 95.275(15) 13_545 21_565 ?
Nb1 Sb1 Nb1 134.087(16) 31 3_655 ?
Nb1 Sb1 Nb1 69.903(18) . 3_655 ?
Pd1 Sb1 Nb1 79.643(12) . 31 ?
Pd1 Sb1 Nb1 137.129(6) . 3_655 ?
Pd1 Sb1 Nb1 76.754(9) . 21_565 ?
Pd1 Sb1 Nb1 76.754(9) 17_566 21_566 ?
Pd1 Sb1 Nb1 137.129(6) 17_566 13_545 ?
Pd1 Sb1 Nb1 76.754(9) 17_566 27_456 ?
Pd1 Sb1 Nb1 137.129(6) . 13_545 ?
Pd1 Sb1 Nb1 137.129(6) 17_566 3_655 ?
Pd1 Sb1 Nb1 127.021(17) 17_566 27_455 ?
Pd1 Sb1 Nb1 127.021(17) . 21_566 ?
Pd1 Sb1 Nb1 76.754(9) . 27_455 ?
Pd1 Sb1 Nb1 127.021(17) 17_566 21_565 ?
Pd1 Sb1 Nb1 127.021(17) . 27_456 ?
Pd1 Sb1 Nb1 79.642(12) . . ?
Pd1 Sb1 Nb1 79.642(12) 17_566 . ?
Pd1 Sb1 Nb1 79.643(12) 17_566 31 ?
Pd1 Sb1 Pd1 60.217(12) 17_566 . ?
Nb1 Si1 Nb1 71.239(14) 3_655 21_566 ?
Nb1 Si1 Nb1 71.239(14) 17_666 7_556 ?
Nb1 Si1 Nb1 124.010(9) 5_656 21_566 ?
Nb1 Si1 Nb1 70.112(13) 3_655 7_556 ?
Nb1 Si1 Nb1 77.271(4) 3_655 17_666 ?
Nb1 Si1 Nb1 141.337(18) 5_656 . ?
Nb1 Si1 Nb1 124.010(9) 3_655 19_566 ?
Nb1 Si1 Nb1 77.271(4) 23_666 21_566 ?
Nb1 Si1 Nb1 77.271(4) 5_656 23_666 ?
Nb1 Si1 Nb1 71.239(14) 5_656 19_566 ?
Nb1 Si1 Nb1 139.666(18) 19_566 21_566 ?
Nb1 Si1 Nb1 139.666(18) 5_656 3_655 ?
Nb1 Si1 Nb1 70.112(14) 21_566 . ?
Nb1 Si1 Nb1 77.271(4) 5_656 7_556 ?
Nb1 Si1 Nb1 77.271(4) 21_566 7_556 ?
Nb1 Si1 Nb1 124.010(9) 23_666 7_556 ?
Nb1 Si1 Nb1 70.112(13) 5_656 17_666 ?
Nb1 Si1 Nb1 77.272(4) 3_655 . ?
Nb1 Si1 Nb1 77.271(4) 19_566 17_666 ?
Nb1 Si1 Nb1 77.271(4) 19_566 . ?
Nb1 Si1 Nb1 141.338(18) 19_566 7_556 ?
Nb1 Si1 Nb1 124.010(9) 17_666 . ?
Nb1 Si1 Nb1 70.112(13) 23_666 19_566 ?
Nb1 Si1 Nb1 139.666(18) 23_666 17_666 ?
Nb1 Si1 Nb1 139.666(18) 7_556 . ?
Nb1 Si1 Nb1 141.338(18) 3_655 23_666 ?
Nb1 Si1 Nb1 71.239(14) 23_666 . ?
Nb1 Si1 Nb1 141.338(18) 21_566 17_666 ?
Si1 Si1 Nb1 117.995(5) 17_666 7_556 ?
Si1 Si1 Nb1 62.005(5) 17_666 17_666 ?
Si1 Si1 Nb1 117.995(5) 17_667 17_666 ?
Si1 Si1 Nb1 62.005(5) 17_667 21_566 ?
Si1 Si1 Nb1 117.995(5) 17_666 5_656 ?
Si1 Si1 Nb1 117.995(5) 17_667 . ?
Si1 Si1 Nb1 117.995(5) 17_666 21_566 ?
Si1 Si1 Nb1 62.005(5) 17_667 5_656 ?
Si1 Si1 Nb1 62.005(5) 17_666 19_566 ?
Si1 Si1 Nb1 117.995(5) 17_667 19_566 ?
Si1 Si1 Nb1 62.005(5) 17_666 3_655 ?
Si1 Si1 Nb1 62.005(5) 17_667 23_666 ?
Si1 Si1 Nb1 117.995(5) 17_667 3_655 ?
Si1 Si1 Nb1 117.995(5) 17_666 23_666 ?
Si1 Si1 Nb1 62.005(5) 17_666 . ?
Si1 Si1 Nb1 62.005(5) 17_667 7_556 ?
Si1 Si1 Si1 180.0 17_667 17_666 ?


####################################################################### 
# 
# 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_mdb1611
_database_code_depnum_ccdc_archive 'CCDC 2166029'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb4 Sb2 Si'
_chemical_formula_sum            'Nb4 Sb2 Si'
_chemical_formula_weight         643.23
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-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'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'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'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   10.3638(2)
_cell_length_b                   10.3638(2)
_cell_length_c                   4.9151(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     527.92(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      77.2610
_cell_measurement_theta_min      6.0390
_shelx_estimated_absorpt_T_max   0.247
_shelx_estimated_absorpt_T_min   0.174
_exptl_absorpt_coefficient_mu    149.393
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 2 0.0066
1 0 0 0.0067
0 -2 1 0.0086
0 2 -1 0.0086
-1 0 0 0.0067
1 -5 -2 0.0066

_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.013

_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.290
_diffrn_reflns_theta_min         6.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 124.00   0.50    8.00    --   51.56  77.00 120.00  188
  2  ω    102.00 178.00   0.50    8.00    --  107.75 111.00  30.00  152
  3  ω     93.00 178.00   0.50    8.00    --  107.75 127.00 -16.00  170
  4  ω     99.00 174.00   0.50    8.00    --  107.75  30.00-180.00  150
  5  ω     29.00 119.00   0.50    8.00    --  107.75  -6.00  -9.00  180
  6  ω     30.00 117.00   0.50    8.00    --  107.75 -30.00  90.00  174
  7  ω     43.00 109.00   0.50    8.00    --   51.56-143.00  98.00  132
  8  ω     32.00 106.00   0.50    8.00    --  107.75 -94.00-180.00  148
  9  ω   -130.00 -40.00   0.50    8.00    --  -51.56  -6.00  -9.00  180
 10  ω   -125.00 -73.00   0.50    8.00    --  -51.56-125.00-120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024183000
_diffrn_orient_matrix_UB_12      0.1207228000
_diffrn_orient_matrix_UB_13      -0.1826866000
_diffrn_orient_matrix_UB_21      -0.0124702000
_diffrn_orient_matrix_UB_22      0.0861760000
_diffrn_orient_matrix_UB_23      0.2541547000
_diffrn_orient_matrix_UB_31      0.1480672000
_diffrn_orient_matrix_UB_32      0.0092811000
_diffrn_orient_matrix_UB_33      0.0184454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                165
_reflns_number_total             165

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+11.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0432
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb2 Sb 0.14037(5) 0.35963(5) 0.500000 0.0122(3) Uani 1 4 d S T P . .
Nb1 Nb 0.29305(6) 0.58530(6) 0.500000 0.0111(3) Uani 1 2 d S T P . .
Si1 Si 0.500000 0.500000 0.750000 0.0119(9) Uani 1 8 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
Sb2 Nb1 2.8238(7) 31 ?
Sb2 Nb1 2.9781(4) 27_456 ?
Sb2 Nb1 2.9781(4) 27_455 ?
Sb2 Nb1 2.9781(4) 21_566 ?
Sb2 Nb1 2.9256(10) 3_655 ?
Sb2 Nb1 2.9781(4) 21_565 ?
Sb2 Nb1 2.8238(7) . ?
Sb2 Nb1 2.9256(10) 13_545 ?
Nb1 Nb1 3.2807(9) 19_566 ?
Nb1 Nb1 3.0362(8) 23_666 ?
Nb1 Nb1 3.0362(8) 23_665 ?
Nb1 Nb1 3.0449(13) 15_455 ?
Nb1 Nb1 3.0275(8) 21_566 ?
Nb1 Nb1 3.0275(8) 21_565 ?
Nb1 Si1 2.6252(6) 17_666 ?
Nb1 Si1 2.6252(6) . ?
Si1 Si1 2.45755(11) 17_667 ?
Si1 Si1 2.45755(9) 17_666 ?

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
Nb1 Sb2 Nb1 158.16(4) 31 . ?
Nb1 Sb2 Nb1 93.49(2) 3_655 27_455 ?
Nb1 Sb2 Nb1 61.892(17) 3_655 21_566 ?
Nb1 Sb2 Nb1 93.49(2) 3_655 27_456 ?
Nb1 Sb2 Nb1 123.193(8) 31 21_566 ?
Nb1 Sb2 Nb1 61.49(2) 27_455 21_565 ?
Nb1 Sb2 Nb1 62.840(16) 31 27_456 ?
Nb1 Sb2 Nb1 132.28(2) 31 3_655 ?
Nb1 Sb2 Nb1 61.892(17) 13_545 27_455 ?
Nb1 Sb2 Nb1 123.193(9) 31 21_565 ?
Nb1 Sb2 Nb1 62.841(16) . 21_566 ?
Nb1 Sb2 Nb1 69.56(3) . 3_655 ?
Nb1 Sb2 Nb1 123.193(8) . 27_456 ?
Nb1 Sb2 Nb1 152.21(4) 27_455 21_566 ?
Nb1 Sb2 Nb1 123.193(8) . 27_455 ?
Nb1 Sb2 Nb1 69.56(3) 31 13_545 ?
Nb1 Sb2 Nb1 61.49(2) 21_566 27_456 ?
Nb1 Sb2 Nb1 111.22(2) 27_455 27_456 ?
Nb1 Sb2 Nb1 62.841(16) . 21_565 ?
Nb1 Sb2 Nb1 132.28(2) . 13_545 ?
Nb1 Sb2 Nb1 93.49(2) 13_545 21_565 ?
Nb1 Sb2 Nb1 61.892(17) 3_655 21_565 ?
Nb1 Sb2 Nb1 111.22(2) 21_566 21_565 ?
Nb1 Sb2 Nb1 62.72(3) 3_655 13_545 ?
Nb1 Sb2 Nb1 93.49(2) 13_545 21_566 ?
Nb1 Sb2 Nb1 152.21(4) 27_456 21_565 ?
Nb1 Sb2 Nb1 62.840(16) 31 27_455 ?
Nb1 Sb2 Nb1 61.892(17) 13_545 27_456 ?
Sb2 Nb1 Sb2 111.22(2) 11_554 11 ?
Sb2 Nb1 Sb2 86.51(2) 19_566 11 ?
Sb2 Nb1 Sb2 86.51(2) 19_566 11_554 ?
Sb2 Nb1 Sb2 82.01(3) . 11 ?
Sb2 Nb1 Sb2 82.01(3) . 11_554 ?
Sb2 Nb1 Sb2 159.56(3) . 19_566 ?
Sb2 Nb1 Nb1 61.07(2) . 21_565 ?
Sb2 Nb1 Nb1 125.21(2) . 23_666 ?
Sb2 Nb1 Nb1 141.43(2) 11_554 21_566 ?
Sb2 Nb1 Nb1 59.904(19) 19_566 23_665 ?
Sb2 Nb1 Nb1 144.00(2) 11_554 23_666 ?
Sb2 Nb1 Nb1 124.578(19) 19_566 21_565 ?
Sb2 Nb1 Nb1 56.087(9) 11 21_566 ?
Sb2 Nb1 Nb1 53.76(2) 19_566 19_566 ?
Sb2 Nb1 Nb1 59.904(19) 19_566 23_666 ?
Sb2 Nb1 Nb1 56.087(9) 11_554 21_565 ?
Sb2 Nb1 Nb1 125.21(2) . 23_665 ?
Sb2 Nb1 Nb1 144.00(2) 11 23_665 ?
Sb2 Nb1 Nb1 100.920(19) . 15_455 ?
Sb2 Nb1 Nb1 141.43(2) 11 21_565 ?
Sb2 Nb1 Nb1 59.255(11) 11_554 15_455 ?
Sb2 Nb1 Nb1 59.255(11) 11 15_455 ?
Sb2 Nb1 Nb1 146.68(3) . 19_566 ?
Sb2 Nb1 Nb1 61.07(2) . 21_566 ?
Sb2 Nb1 Nb1 114.64(2) 11_554 19_566 ?
Sb2 Nb1 Nb1 114.64(2) 11 19_566 ?
Sb2 Nb1 Nb1 58.204(14) 11 23_666 ?
Sb2 Nb1 Nb1 124.578(19) 19_566 21_566 ?
Sb2 Nb1 Nb1 58.204(14) 11_554 23_665 ?
Sb2 Nb1 Nb1 58.642(15) 19_566 15_455 ?
Nb1 Nb1 Nb1 65.509(13) 21_565 23_665 ?
Nb1 Nb1 Nb1 65.509(13) 21_566 23_666 ?
Nb1 Nb1 Nb1 90.0 23_666 15_455 ?
Nb1 Nb1 Nb1 154.097(5) 21_565 23_666 ?
Nb1 Nb1 Nb1 102.968(4) 21_566 19_566 ?
Nb1 Nb1 Nb1 57.12(2) 23_666 19_566 ?
Nb1 Nb1 Nb1 108.53(4) 21_565 21_566 ?
Nb1 Nb1 Nb1 154.097(5) 21_566 23_665 ?
Nb1 Nb1 Nb1 114.391(13) 21_565 15_455 ?
Nb1 Nb1 Nb1 102.969(4) 21_565 19_566 ?
Nb1 Nb1 Nb1 57.12(2) 23_665 19_566 ?
Nb1 Nb1 Nb1 108.08(4) 23_666 23_665 ?
Nb1 Nb1 Nb1 114.391(13) 21_566 15_455 ?
Nb1 Nb1 Nb1 90.0 23_665 15_455 ?
Nb1 Nb1 Nb1 112.401(16) 15_455 19_566 ?
Si1 Nb1 Sb2 152.237(17) . 11_554 ?
Si1 Nb1 Sb2 100.31(2) . . ?
Si1 Nb1 Sb2 97.73(2) 17_666 19_566 ?
Si1 Nb1 Sb2 96.452(6) . 11 ?
Si1 Nb1 Sb2 97.73(2) . 19_566 ?
Si1 Nb1 Sb2 152.237(17) 17_666 11 ?
Si1 Nb1 Sb2 96.452(6) 17_666 11_554 ?
Si1 Nb1 Sb2 100.31(2) 17_666 . ?
Si1 Nb1 Nb1 54.669(11) . 23_666 ?
Si1 Nb1 Nb1 100.34(2) 17_666 23_666 ?
Si1 Nb1 Nb1 100.34(2) . 23_665 ?
Si1 Nb1 Nb1 144.670(11) 17_666 15_455 ?
Si1 Nb1 Nb1 100.56(2) . 21_565 ?
Si1 Nb1 Nb1 54.786(11) . 21_566 ?
Si1 Nb1 Nb1 54.786(11) 17_666 21_565 ?
Si1 Nb1 Nb1 51.328(3) 17_666 19_566 ?
Si1 Nb1 Nb1 144.670(11) . 15_455 ?
Si1 Nb1 Nb1 51.328(3) . 19_566 ?
Si1 Nb1 Nb1 100.56(2) 17_666 21_566 ?
Si1 Nb1 Nb1 54.669(11) 17_666 23_665 ?
Si1 Nb1 Si1 55.818(13) . 17_666 ?
Nb1 Si1 Nb1 70.43(2) 5_656 17_666 ?
Nb1 Si1 Nb1 140.64(3) 19_566 7_556 ?
Nb1 Si1 Nb1 140.64(3) 21_566 17_666 ?
Nb1 Si1 Nb1 77.344(5) 3_655 17_666 ?
Nb1 Si1 Nb1 77.345(5) 3_655 . ?
Nb1 Si1 Nb1 124.181(13) 5_656 21_566 ?
Nb1 Si1 Nb1 70.43(2) 3_655 7_556 ?
Nb1 Si1 Nb1 77.344(5) 21_566 7_556 ?
Nb1 Si1 Nb1 70.66(2) 17_666 7_556 ?
Nb1 Si1 Nb1 77.344(5) 5_656 23_666 ?
Nb1 Si1 Nb1 70.43(2) 23_666 19_566 ?
Nb1 Si1 Nb1 77.344(6) 19_566 17_666 ?
Nb1 Si1 Nb1 70.43(2) 21_566 . ?
Nb1 Si1 Nb1 140.30(3) 7_556 . ?
Nb1 Si1 Nb1 70.66(2) 3_655 21_566 ?
Nb1 Si1 Nb1 124.181(13) 23_666 7_556 ?
Nb1 Si1 Nb1 77.344(6) 23_666 21_566 ?
Nb1 Si1 Nb1 70.66(2) 5_656 19_566 ?
Nb1 Si1 Nb1 140.30(3) 19_566 21_566 ?
Nb1 Si1 Nb1 140.64(3) 5_656 . ?
Nb1 Si1 Nb1 124.181(13) 3_655 19_566 ?
Nb1 Si1 Nb1 77.344(5) 19_566 . ?
Nb1 Si1 Nb1 77.344(6) 5_656 7_556 ?
Nb1 Si1 Nb1 140.30(3) 23_666 17_666 ?
Nb1 Si1 Nb1 70.66(2) 23_666 . ?
Nb1 Si1 Nb1 140.64(3) 3_655 23_666 ?
Nb1 Si1 Nb1 140.30(3) 5_656 3_655 ?
Nb1 Si1 Nb1 124.181(13) 17_666 . ?
Si1 Si1 Nb1 62.090(7) 17_667 7_556 ?
Si1 Si1 Nb1 62.090(6) 17_667 23_666 ?
Si1 Si1 Nb1 62.090(6) 17_667 5_656 ?
Si1 Si1 Nb1 62.091(6) 17_666 . ?
Si1 Si1 Nb1 117.910(6) 17_666 23_666 ?
Si1 Si1 Nb1 62.090(7) 17_666 19_566 ?
Si1 Si1 Nb1 117.909(7) 17_667 . ?
Si1 Si1 Nb1 117.910(7) 17_666 7_556 ?
Si1 Si1 Nb1 117.910(7) 17_667 19_566 ?
Si1 Si1 Nb1 62.090(7) 17_666 17_666 ?
Si1 Si1 Nb1 117.910(7) 17_667 3_655 ?
Si1 Si1 Nb1 62.090(7) 17_667 21_566 ?
Si1 Si1 Nb1 117.910(7) 17_666 5_656 ?
Si1 Si1 Nb1 62.090(6) 17_666 3_655 ?
Si1 Si1 Nb1 117.910(7) 17_666 21_566 ?
Si1 Si1 Nb1 117.910(7) 17_667 17_666 ?
Si1 Si1 Si1 180.0 17_667 17_666 ?


####################################################################### 
# 
# 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_mdb2212
_database_code_depnum_ccdc_archive 'CCDC 2166028'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;

_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb16 Pt0.56 Sb8 Si4'
_chemical_formula_sum            'Nb16 Pt0.56 Sb8 Si4'
_chemical_formula_weight         2682.17
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-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'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'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'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   10.3803(2)
_cell_length_b                   10.3803(2)
_cell_length_c                   4.9348(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     531.73(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.7980
_cell_measurement_theta_min      8.5030
_shelx_estimated_absorpt_T_max   0.306
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    155.001
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0126
1 -5 0 0.0038
-1 -3 -3 0.0044
-2 2 1 0.0064
5 -3 -1 0.0040
-5 3 -1 0.0042
5 -4 0 0.0039
0 0 1 0.0066
0 0 -1 0.0086
-1 0 0 0.0010
2 1 -1 0.0108

_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01

_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.858
_diffrn_reflns_theta_min         6.029
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 124.00   0.50    2.00    --   51.56  77.00 -60.00  188
  2  ω     98.00 178.00   0.50    2.00    --  107.75 119.00-161.00  160
  3  ω     99.00 178.00   0.50    2.00    --  107.75  30.00-180.00  158
  4  ω     86.00 178.00   0.50    2.00    --  107.75  77.00 -90.00  184
  5  ω     99.00 178.00   0.50    2.00    --  107.75  13.00  18.00  158
  6  ω     33.00 118.00   0.50    2.00    --  107.75 -45.00 150.00  170
  7  ω     32.00 106.00   0.50    2.00    --  107.75 -94.00 -30.00  148
  8  ω     32.00 106.00   0.50    2.00    --  107.75 -94.00  90.00  148
  9  ω     32.00  90.00   0.50    2.00    --  107.75 -94.00-120.00  116
 10  ω     28.00 117.00   0.50    2.00    --  107.75 -13.00-153.00  178
 11  ω   -125.00 -51.00   0.50    2.00    --  -51.56-156.00 -41.00  148
 12  ω   -128.00 -43.00   0.50    2.00    --  -51.56 -38.00-180.00  170
 13  ω   -164.00 -77.00   0.50    2.00    --  -86.25 -30.00-120.00  174
 14  ω   -128.00 -43.00   0.50    2.00    --  -51.56 -38.00  90.00  170
 15  ω   -159.00 -65.00   0.50    2.00    --  -86.25 -77.00  90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0606614000
_diffrn_orient_matrix_UB_12      0.1351752000
_diffrn_orient_matrix_UB_13      0.0207696000
_diffrn_orient_matrix_UB_21      0.1343575000
_diffrn_orient_matrix_UB_22      -0.0586048000
_diffrn_orient_matrix_UB_23      -0.0490503000
_diffrn_orient_matrix_UB_31      -0.0173430000
_diffrn_orient_matrix_UB_32      0.0185537000
_diffrn_orient_matrix_UB_33      -0.3073839000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                165
_reflns_number_total             167

_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00130(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+7.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0367
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb1 Sb 0.35697(4) 0.14303(4) 0.500000 0.0101(3) Uani 1 4 d S T P . .
Nb1 Nb 0.58429(5) 0.29284(5) 0.500000 0.0063(2) Uani 1 2 d S T P . .
Si1 Si 0.500000 0.500000 0.750000 0.0020(6) Uani 1 8 d S T P . .
Pt1 Pt 0.500000 0.000000 0.750000 0.0122(15) Uani 0.140(3) 8 d S T . . .


_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
Sb1 Nb1 2.8259(5) 31 ?
Sb1 Nb1 2.9796(3) 5_655 ?
Sb1 Nb1 2.9796(3) 5_656 ?
Sb1 Nb1 2.9077(7) 29_455 ?
Sb1 Nb1 2.9796(3) 11_544 ?
Sb1 Nb1 2.8259(5) . ?
Sb1 Nb1 2.9796(3) 11_545 ?
Sb1 Nb1 2.9077(7) 19_566 ?
Sb1 Pt1 2.4353(5) . ?
Sb1 Pt1 2.4353(5) 17_656 ?
Nb1 Nb1 3.0565(6) 23_666 ?
Nb1 Nb1 3.2832(7) 3_655 ?
Nb1 Nb1 3.0564(6) 23_665 ?
Nb1 Nb1 3.0249(6) 5_656 ?
Nb1 Nb1 3.0615(10) 15_545 ?
Nb1 Nb1 3.0249(6) 5_655 ?
Nb1 Si1 2.6290(4) . ?
Nb1 Si1 2.6290(4) 17_666 ?
Si1 Si1 2.46740(9) 17_667 ?
Si1 Si1 2.46740(11) 17_666 ?
Pt1 Pt1 2.46740(9) 17_657 ?
Pt1 Pt1 2.46740(11) 17_656 ?

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
Nb1 Sb1 Nb1 156.77(3) 31 . ?
Nb1 Sb1 Nb1 123.256(7) . 11_545 ?
Nb1 Sb1 Nb1 111.808(17) 5_656 5_655 ?
Nb1 Sb1 Nb1 62.537(13) 29_455 11_544 ?
Nb1 Sb1 Nb1 94.574(17) 29_455 5_655 ?
Nb1 Sb1 Nb1 62.537(13) 19_566 5_655 ?
Nb1 Sb1 Nb1 133.380(18) 31 19_566 ?
Nb1 Sb1 Nb1 62.738(11) 31 11_545 ?
Nb1 Sb1 Nb1 69.850(19) . 19_566 ?
Nb1 Sb1 Nb1 123.256(7) 31 5_655 ?
Nb1 Sb1 Nb1 133.380(18) . 29_455 ?
Nb1 Sb1 Nb1 123.256(7) 31 5_656 ?
Nb1 Sb1 Nb1 61.827(17) 5_656 11_545 ?
Nb1 Sb1 Nb1 123.256(7) . 11_544 ?
Nb1 Sb1 Nb1 69.850(19) 31 29_455 ?
Nb1 Sb1 Nb1 154.08(3) 11_544 5_656 ?
Nb1 Sb1 Nb1 62.537(13) 29_455 11_545 ?
Nb1 Sb1 Nb1 94.574(17) 19_566 11_544 ?
Nb1 Sb1 Nb1 94.574(17) 19_566 11_545 ?
Nb1 Sb1 Nb1 111.808(17) 11_544 11_545 ?
Nb1 Sb1 Nb1 62.738(11) . 5_656 ?
Nb1 Sb1 Nb1 63.53(2) 29_455 19_566 ?
Nb1 Sb1 Nb1 62.738(11) 31 11_544 ?
Nb1 Sb1 Nb1 62.738(11) . 5_655 ?
Nb1 Sb1 Nb1 94.574(17) 29_455 5_656 ?
Nb1 Sb1 Nb1 61.827(17) 11_544 5_655 ?
Nb1 Sb1 Nb1 62.537(13) 19_566 5_656 ?
Nb1 Sb1 Nb1 154.08(3) 11_545 5_655 ?
Pt1 Sb1 Nb1 76.932(10) . 11_545 ?
Pt1 Sb1 Nb1 127.800(18) . 11_544 ?
Pt1 Sb1 Nb1 127.800(18) . 5_655 ?
Pt1 Sb1 Nb1 137.142(6) . 19_566 ?
Pt1 Sb1 Nb1 80.004(13) 17_656 . ?
Pt1 Sb1 Nb1 127.800(18) 17_656 5_656 ?
Pt1 Sb1 Nb1 137.142(6) 17_656 19_566 ?
Pt1 Sb1 Nb1 76.932(10) 17_656 11_544 ?
Pt1 Sb1 Nb1 137.142(6) . 29_455 ?
Pt1 Sb1 Nb1 80.004(13) . . ?
Pt1 Sb1 Nb1 127.800(18) 17_656 11_545 ?
Pt1 Sb1 Nb1 80.003(13) 17_656 31 ?
Pt1 Sb1 Nb1 76.932(10) . 5_656 ?
Pt1 Sb1 Nb1 76.932(10) 17_656 5_655 ?
Pt1 Sb1 Nb1 80.003(13) . 31 ?
Pt1 Sb1 Nb1 137.142(6) 17_656 29_455 ?
Pt1 Sb1 Pt1 60.873(14) 17_656 . ?
Sb1 Nb1 Sb1 159.850(19) . 3_655 ?
Sb1 Nb1 Sb1 83.32(2) . 27 ?
Sb1 Nb1 Sb1 85.427(17) 3_655 27 ?
Sb1 Nb1 Sb1 85.427(17) 3_655 27_556 ?
Sb1 Nb1 Sb1 83.32(2) . 27_556 ?
Sb1 Nb1 Sb1 111.807(17) 27 27_556 ?
Sb1 Nb1 Nb1 61.117(14) . 5_655 ?
Sb1 Nb1 Nb1 124.271(14) 3_655 5_656 ?
Sb1 Nb1 Nb1 59.883(14) 3_655 23_666 ?
Sb1 Nb1 Nb1 59.086(8) 27 15_545 ?
Sb1 Nb1 Nb1 124.271(14) 3_655 5_655 ?
Sb1 Nb1 Nb1 146.25(2) . 3_655 ?
Sb1 Nb1 Nb1 113.665(17) 27_556 3_655 ?
Sb1 Nb1 Nb1 59.883(14) 3_655 23_665 ?
Sb1 Nb1 Nb1 142.548(19) 27_556 5_655 ?
Sb1 Nb1 Nb1 61.117(14) . 5_656 ?
Sb1 Nb1 Nb1 56.145(6) 27 5_655 ?
Sb1 Nb1 Nb1 143.215(17) 27_556 23_665 ?
Sb1 Nb1 Nb1 57.580(11) 27 23_665 ?
Sb1 Nb1 Nb1 58.235(12) 3_655 15_545 ?
Sb1 Nb1 Nb1 142.548(19) 27 5_656 ?
Sb1 Nb1 Nb1 57.580(11) 27_556 23_666 ?
Sb1 Nb1 Nb1 56.145(6) 27_556 5_656 ?
Sb1 Nb1 Nb1 125.316(14) . 23_665 ?
Sb1 Nb1 Nb1 113.665(16) 27 3_655 ?
Sb1 Nb1 Nb1 125.316(14) . 23_666 ?
Sb1 Nb1 Nb1 143.215(17) 27 23_666 ?
Sb1 Nb1 Nb1 53.904(17) 3_655 3_655 ?
Sb1 Nb1 Nb1 101.615(15) . 15_545 ?
Sb1 Nb1 Nb1 59.086(8) 27_556 15_545 ?
Nb1 Nb1 Nb1 154.145(4) 5_655 23_666 ?
Nb1 Nb1 Nb1 109.31(3) 5_655 5_656 ?
Nb1 Nb1 Nb1 154.145(4) 5_656 23_665 ?
Nb1 Nb1 Nb1 107.66(3) 23_666 23_665 ?
Nb1 Nb1 Nb1 102.987(3) 5_656 3_655 ?
Nb1 Nb1 Nb1 114.145(9) 5_656 15_545 ?
Nb1 Nb1 Nb1 90.0 23_666 15_545 ?
Nb1 Nb1 Nb1 56.862(16) 23_665 3_655 ?
Nb1 Nb1 Nb1 112.139(12) 15_545 3_655 ?
Nb1 Nb1 Nb1 65.349(10) 5_655 23_665 ?
Nb1 Nb1 Nb1 102.987(3) 5_655 3_655 ?
Nb1 Nb1 Nb1 114.145(9) 5_655 15_545 ?
Nb1 Nb1 Nb1 56.862(16) 23_666 3_655 ?
Nb1 Nb1 Nb1 65.349(10) 5_656 23_666 ?
Nb1 Nb1 Nb1 90.0 23_665 15_545 ?
Si1 Nb1 Sb1 96.108(5) . 27_556 ?
Si1 Nb1 Sb1 152.078(13) . 27 ?
Si1 Nb1 Sb1 97.856(15) . 3_655 ?
Si1 Nb1 Sb1 96.108(5) 17_666 27 ?
Si1 Nb1 Sb1 99.916(17) . . ?
Si1 Nb1 Sb1 152.078(13) 17_666 27_556 ?
Si1 Nb1 Sb1 97.856(15) 17_666 3_655 ?
Si1 Nb1 Sb1 99.916(17) 17_666 . ?
Si1 Nb1 Nb1 144.459(8) 17_666 15_545 ?
Si1 Nb1 Nb1 54.880(8) 17_666 5_655 ?
Si1 Nb1 Nb1 51.361(2) 17_666 3_655 ?
Si1 Nb1 Nb1 100.158(15) . 23_665 ?
Si1 Nb1 Nb1 144.459(8) . 15_545 ?
Si1 Nb1 Nb1 54.880(8) . 5_656 ?
Si1 Nb1 Nb1 100.968(15) 17_666 5_656 ?
Si1 Nb1 Nb1 54.459(8) . 23_666 ?
Si1 Nb1 Nb1 51.361(2) . 3_655 ?
Si1 Nb1 Nb1 100.158(15) 17_666 23_666 ?
Si1 Nb1 Nb1 100.968(15) . 5_655 ?
Si1 Nb1 Nb1 54.459(8) 17_666 23_665 ?
Si1 Nb1 Si1 55.973(10) . 17_666 ?
Nb1 Si1 Nb1 141.12(2) 5_656 17_666 ?
Nb1 Si1 Nb1 71.083(16) . 23_666 ?
Nb1 Si1 Nb1 77.279(4) 19_566 17_666 ?
Nb1 Si1 Nb1 71.083(16) 21_566 3_655 ?
Nb1 Si1 Nb1 70.239(15) 23_666 3_655 ?
Nb1 Si1 Nb1 141.12(2) 19_566 23_666 ?
Nb1 Si1 Nb1 70.239(15) 19_566 7_556 ?
Nb1 Si1 Nb1 71.083(16) 7_556 17_666 ?
Nb1 Si1 Nb1 77.279(4) 21_566 23_666 ?
Nb1 Si1 Nb1 124.027(10) 21_566 5_656 ?
Nb1 Si1 Nb1 70.239(15) . 5_656 ?
Nb1 Si1 Nb1 77.279(4) . 19_566 ?
Nb1 Si1 Nb1 77.279(4) . 3_655 ?
Nb1 Si1 Nb1 77.279(4) 21_566 7_556 ?
Nb1 Si1 Nb1 141.12(2) 3_655 7_556 ?
Nb1 Si1 Nb1 77.279(4) 3_655 17_666 ?
Nb1 Si1 Nb1 124.027(10) 19_566 3_655 ?
Nb1 Si1 Nb1 139.87(2) 23_666 17_666 ?
Nb1 Si1 Nb1 71.083(16) 19_566 5_656 ?
Nb1 Si1 Nb1 70.239(15) 21_566 17_666 ?
Nb1 Si1 Nb1 77.279(4) 23_666 5_656 ?
Nb1 Si1 Nb1 141.12(2) . 21_566 ?
Nb1 Si1 Nb1 139.87(2) . 7_556 ?
Nb1 Si1 Nb1 77.279(4) 5_656 7_556 ?
Nb1 Si1 Nb1 124.027(10) 23_666 7_556 ?
Nb1 Si1 Nb1 124.027(10) . 17_666 ?
Nb1 Si1 Nb1 139.87(2) 3_655 5_656 ?
Nb1 Si1 Nb1 139.87(2) 21_566 19_566 ?
Si1 Si1 Nb1 62.014(5) 17_666 . ?
Si1 Si1 Nb1 62.014(5) 17_666 19_566 ?
Si1 Si1 Nb1 117.986(5) 17_666 7_556 ?
Si1 Si1 Nb1 62.014(5) 17_667 5_656 ?
Si1 Si1 Nb1 62.014(5) 17_667 23_666 ?
Si1 Si1 Nb1 117.986(5) 17_667 17_666 ?
Si1 Si1 Nb1 62.014(5) 17_667 21_566 ?
Si1 Si1 Nb1 117.986(5) 17_667 19_566 ?
Si1 Si1 Nb1 117.986(5) 17_667 3_655 ?
Si1 Si1 Nb1 117.986(5) 17_666 5_656 ?
Si1 Si1 Nb1 62.014(5) 17_666 3_655 ?
Si1 Si1 Nb1 62.014(5) 17_667 7_556 ?
Si1 Si1 Nb1 62.014(5) 17_666 17_666 ?
Si1 Si1 Nb1 117.986(5) 17_666 21_566 ?
Si1 Si1 Nb1 117.986(5) 17_667 . ?
Si1 Si1 Nb1 117.986(5) 17_666 23_666 ?
Si1 Si1 Si1 180.0 17_667 17_666 ?
Sb1 Pt1 Sb1 104.870(7) 11_545 17_656 ?
Sb1 Pt1 Sb1 104.870(6) 11_545 . ?
Sb1 Pt1 Sb1 104.870(6) 27_556 17_656 ?
Sb1 Pt1 Sb1 119.126(14) 27_556 11_545 ?
Sb1 Pt1 Sb1 104.870(6) 27_556 . ?
Sb1 Pt1 Sb1 119.126(14) 17_656 . ?
Sb1 Pt1 Pt1 120.437(7) 17_656 17_657 ?
Sb1 Pt1 Pt1 59.563(7) . 17_656 ?
Sb1 Pt1 Pt1 120.437(7) 11_545 17_656 ?
Sb1 Pt1 Pt1 59.563(7) 11_545 17_657 ?
Sb1 Pt1 Pt1 120.437(7) 27_556 17_656 ?
Sb1 Pt1 Pt1 59.563(7) 27_556 17_657 ?
Sb1 Pt1 Pt1 59.563(7) 17_656 17_656 ?
Sb1 Pt1 Pt1 120.437(7) . 17_657 ?
Pt1 Pt1 Pt1 180.0 17_657 17_656 ?


