# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_fmmm-final
_database_code_depnum_ccdc_archive 'CCDC 1516472'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H106 Ba13 Cl34 N10 O78 Sb36'
_chemical_formula_weight         9469.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.1076(8)
_cell_length_b                   23.5213(8)
_cell_length_c                   35.8807(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18657.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5178
_cell_measurement_theta_min      3.6846
_cell_measurement_theta_max      74.6797

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_F_000             16968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    66.613
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.089
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10613
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.758
_diffrn_reflns_theta_max         74.795
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4937
_reflns_number_gt                4358
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+4414.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4937
_refine_ls_number_parameters     267
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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
Ba1 Ba 0.500000 0.500000 0.500000 0.0352(6) Uani 1 8 d S T P . .
Ba2 Ba 0.500000 0.32997(6) 0.58142(4) 0.0371(3) Uani 1 2 d S T P . .
Ba3 Ba 0.68603(6) 0.37477(6) 0.500000 0.0360(3) Uani 1 2 d S T P . .
Ba4 Ba 0.63300(6) 0.500000 0.61372(4) 0.0378(3) Uani 1 2 d S T P . .
Sb1 Sb 0.66268(5) 0.25939(4) 0.57881(3) 0.0368(3) Uani 1 1 d . . . . .
Sb2 Sb 0.75600(5) 0.38080(4) 0.60212(3) 0.0364(3) Uani 1 1 d . . . . .
Sb3 Sb 0.62642(5) 0.34531(5) 0.65859(3) 0.0390(3) Uani 1 1 d . . . . .
Sb4 Sb 0.57583(7) 0.23509(6) 0.500000 0.0359(3) Uani 1 2 d S T P . .
Sb5 Sb 0.78434(7) 0.500000 0.54760(5) 0.0380(4) Uani 1 2 d S T P . .
Sb6 Sb 0.500000 0.42865(7) 0.67542(5) 0.0380(3) Uani 1 2 d S T P . .
Cl1 Cl 0.58196(16) 0.42441(16) 0.45004(11) 0.0363(8) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.1954(3) 0.5748(2) 0.0522(15) Uani 1 2 d S T P . .
Cl3 Cl 0.750000 0.250000 0.500000 0.060(3) Uani 1 4 d S T P . .
Cl4 Cl 0.8290(4) 0.3903(3) 0.500000 0.110(5) Uani 1 2 d S T P . .
Cl5 Cl 0.7899(3) 0.500000 0.6379(2) 0.0558(16) Uani 1 2 d S T P . .
Cl6 Cl 0.6190(3) 0.500000 0.7017(2) 0.0595(17) Uani 1 2 d S T P . .
Cl7 Cl 0.750000 0.250000 0.64823(18) 0.0489(14) Uani 1 2 d S T P . .
Cl8 Cl 0.500000 0.2968(3) 0.6859(2) 0.0596(18) Uani 1 2 d S T P . .
O1 O 0.6075(5) 0.2858(5) 0.5391(3) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.6091(5) 0.2977(5) 0.6157(4) 0.040(3) Uani 1 1 d . . . . .
O3 O 0.7127(5) 0.3261(5) 0.5702(3) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.6865(5) 0.3956(5) 0.6341(4) 0.041(3) Uani 1 1 d . . . . .
O5 O 0.7291(5) 0.4399(5) 0.5667(4) 0.042(3) Uani 1 1 d . . . . .
O6 O 0.5640(5) 0.3992(5) 0.6417(3) 0.039(3) Uani 1 1 d . . . . .
O7 O 0.500000 0.2793(10) 0.500000 0.040(5) Uani 1 4 d S T P . .
O8 O 0.7381(10) 0.500000 0.500000 0.038(5) Uani 1 4 d S T P . .
O9 O 0.500000 0.500000 0.6459(8) 0.045(6) Uani 1 4 d S T P . .
N1 N 0.416(2) 0.149(2) 0.6618(15) 0.100(9) Uani 0.5 1 d D U P . .
H1A H 0.416437 0.170331 0.641488 0.120 Uiso 0.5 1 calc R U P . .
C1 C 0.419(2) 0.173(3) 0.6927(14) 0.101(9) Uani 0.5 1 d D U P . .
H1 H 0.422506 0.213361 0.693228 0.121 Uiso 0.5 1 calc R U P . .
C2 C 0.419(2) 0.144(2) 0.7264(15) 0.102(9) Uani 0.5 1 d D U P . .
H2 H 0.422266 0.162437 0.749943 0.122 Uiso 0.5 1 calc R U P . .
C3 C 0.413(3) 0.086(2) 0.7219(16) 0.100(9) Uani 0.5 1 d D U P . .
H3 H 0.409427 0.063431 0.743740 0.121 Uiso 0.5 1 calc R U P . .
C4 C 0.411(3) 0.058(2) 0.6878(13) 0.100(9) Uani 0.5 1 d D U P . .
H4 H 0.410343 0.017906 0.684893 0.119 Uiso 0.5 1 calc R U P . .
C5 C 0.411(3) 0.097(2) 0.6587(17) 0.101(9) Uiso 0.5 1 d D U P . .
H5 H 0.406990 0.081906 0.634168 0.122 Uiso 0.5 1 calc R U P . .
N2 N 0.757(2) 0.4152(17) 0.7214(16) 0.058(8) Uani 0.25 1 d D U P . .
H2A H 0.758994 0.432392 0.700312 0.070 Uiso 0.25 1 d R U P . .
C6 C 0.7576(15) 0.3626(14) 0.7172(10) 0.063(7) Uani 0.5 1 d D U P . .
H7A H 0.766091 0.341367 0.696010 0.076 Uiso 0.5 1 d R U P . .
C7 C 0.750000 0.332(2) 0.750000 0.061(8) Uani 0.5 2 d DS TU P . .
H8A H 0.750000 0.291606 0.750000 0.074 Uiso 0.5 2 calc R U P . .
C8 C 0.750000 0.445(2) 0.750000 0.058(8) Uani 0.5 2 d DS TU P . .
H2B H 0.750000 0.484045 0.750000 0.069 Uiso 0.5 2 d R U P . .
C9 C 0.743(3) 0.4216(14) 0.7853(8) 0.058(8) Uani 0.25 1 d D U P . .
H9A H 0.740399 0.440773 0.808907 0.070 Uiso 0.25 1 d R U 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
Ba1 Cl1 3.108(4) 19_655 ?
Ba1 Cl1 3.108(4) 3_566 ?
Ba1 Cl1 3.108(4) 20_565 ?
Ba1 Cl1 3.108(4) 2_665 ?
Ba1 Cl1 3.108(4) 18_556 ?
Ba1 Cl1 3.108(4) 17_666 ?
Ba1 Cl1 3.108(4) 4_656 ?
Ba1 Cl1 3.108(4) . ?
Ba2 O2 2.813(12) . ?
Ba2 O2 2.813(12) 19_655 ?
Ba2 O1 3.006(12) . ?
Ba2 O1 3.006(12) 19_655 ?
Ba2 O6 3.055(12) . ?
Ba2 O6 3.055(12) 19_655 ?
Ba2 Cl1 3.081(4) 18_556 ?
Ba2 Cl1 3.081(4) 4_656 ?
Ba2 O7 3.155(9) . ?
Ba2 Cl2 3.175(7) . ?
Ba2 Sb3 3.9505(16) 19_655 ?
Ba2 Sb3 3.9505(16) . ?
Ba3 O3 2.828(12) . ?
Ba3 O3 2.829(12) 18_556 ?
Ba3 O5 2.996(13) 18_556 ?
Ba3 O5 2.996(13) . ?
Ba3 O1 3.059(12) 18_556 ?
Ba3 O1 3.059(12) . ?
Ba3 Cl1 3.142(4) . ?
Ba3 Cl1 3.142(4) 18_556 ?
Ba3 O8 3.163(8) . ?
Ba3 Cl4 3.181(8) . ?
Ba3 Cl3 3.2578(13) . ?
Ba3 Sb1 3.9534(14) 18_556 ?
Ba4 O4 2.822(12) 20_565 ?
Ba4 O4 2.822(12) . ?
Ba4 O6 2.992(12) 20_565 ?
Ba4 O6 2.992(12) . ?
Ba4 O5 3.060(13) . ?
Ba4 O5 3.060(13) 20_565 ?
Ba4 Cl1 3.109(4) 18_556 ?
Ba4 Cl1 3.109(4) 3_566 ?
Ba4 O9 3.158(10) . ?
Ba4 Cl6 3.173(8) . ?
Ba4 Cl5 3.575(7) . ?
Ba4 Sb2 3.9279(14) . ?
Sb1 O3 1.945(11) . ?
Sb1 O1 1.977(12) . ?
Sb1 O2 1.991(11) . ?
Sb2 O4 1.949(11) . ?
Sb2 O3 1.970(11) . ?
Sb2 O5 1.975(12) . ?
Sb3 O2 1.942(12) . ?
Sb3 O6 1.970(11) . ?
Sb3 O4 1.983(12) . ?
Sb4 O1 1.969(12) . ?
Sb4 O1 1.969(12) 18_556 ?
Sb4 O7 1.973(12) . ?
Sb5 O5 1.990(11) 20_565 ?
Sb5 O5 1.990(11) . ?
Sb5 O8 1.990(12) . ?
Sb6 O9 1.985(15) . ?
Sb6 O6 1.986(11) 19_655 ?
Sb6 O6 1.986(11) . ?
N1 C1 1.24(3) . ?
N1 C5 1.25(3) . ?
N1 H1A 0.8800 . ?
C1 C2 1.386(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
N2 C9 0.29(7) 12_656 ?
N2 C8 1.24(3) . ?
N2 C6 1.25(3) . ?
N2 H2A 0.8599 . ?
C6 C7 1.389(10) . ?
C6 C9 1.390(10) 12_656 ?
C6 H7A 0.9301 . ?
C7 H8A 0.9500 . ?
C8 C9 1.387(10) . ?
C8 C9 1.387(10) 12_656 ?
C8 H2B 0.9300 . ?
C9 H9A 0.9598 . ?

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
Cl1 Ba1 Cl1 180.00(11) 19_655 3_566 ?
Cl1 Ba1 Cl1 109.54(15) 19_655 20_565 ?
Cl1 Ba1 Cl1 70.46(15) 3_566 20_565 ?
Cl1 Ba1 Cl1 69.80(14) 19_655 2_665 ?
Cl1 Ba1 Cl1 110.20(14) 3_566 2_665 ?
Cl1 Ba1 Cl1 71.33(14) 20_565 2_665 ?
Cl1 Ba1 Cl1 110.20(14) 19_655 18_556 ?
Cl1 Ba1 Cl1 69.80(14) 3_566 18_556 ?
Cl1 Ba1 Cl1 108.67(14) 20_565 18_556 ?
Cl1 Ba1 Cl1 180.00(12) 2_665 18_556 ?
Cl1 Ba1 Cl1 108.67(14) 19_655 17_666 ?
Cl1 Ba1 Cl1 71.33(14) 3_566 17_666 ?
Cl1 Ba1 Cl1 110.20(14) 20_565 17_666 ?
Cl1 Ba1 Cl1 70.46(15) 2_665 17_666 ?
Cl1 Ba1 Cl1 109.54(15) 18_556 17_666 ?
Cl1 Ba1 Cl1 70.46(15) 19_655 4_656 ?
Cl1 Ba1 Cl1 109.54(15) 3_566 4_656 ?
Cl1 Ba1 Cl1 180.00(11) 20_565 4_656 ?
Cl1 Ba1 Cl1 108.67(14) 2_665 4_656 ?
Cl1 Ba1 Cl1 71.33(14) 18_556 4_656 ?
Cl1 Ba1 Cl1 69.80(14) 17_666 4_656 ?
Cl1 Ba1 Cl1 71.33(14) 19_655 . ?
Cl1 Ba1 Cl1 108.67(14) 3_566 . ?
Cl1 Ba1 Cl1 69.79(14) 20_565 . ?
Cl1 Ba1 Cl1 109.54(15) 2_665 . ?
Cl1 Ba1 Cl1 70.46(15) 18_556 . ?
Cl1 Ba1 Cl1 180.00(12) 17_666 . ?
Cl1 Ba1 Cl1 110.21(14) 4_656 . ?
O2 Ba2 O2 118.1(5) . 19_655 ?
O2 Ba2 O1 56.6(3) . . ?
O2 Ba2 O1 143.7(3) 19_655 . ?
O2 Ba2 O1 143.7(3) . 19_655 ?
O2 Ba2 O1 56.6(3) 19_655 19_655 ?
O1 Ba2 O1 104.5(4) . 19_655 ?
O2 Ba2 O6 55.8(3) . . ?
O2 Ba2 O6 103.4(3) 19_655 . ?
O1 Ba2 O6 100.2(3) . . ?
O1 Ba2 O6 155.3(3) 19_655 . ?
O2 Ba2 O6 103.4(3) . 19_655 ?
O2 Ba2 O6 55.8(3) 19_655 19_655 ?
O1 Ba2 O6 155.3(3) . 19_655 ?
O1 Ba2 O6 100.2(3) 19_655 19_655 ?
O6 Ba2 O6 55.2(4) . 19_655 ?
O2 Ba2 Cl1 81.4(3) . 18_556 ?
O2 Ba2 Cl1 149.3(2) 19_655 18_556 ?
O1 Ba2 Cl1 66.4(2) . 18_556 ?
O1 Ba2 Cl1 121.9(2) 19_655 18_556 ?
O6 Ba2 Cl1 66.6(2) . 18_556 ?
O6 Ba2 Cl1 98.5(2) 19_655 18_556 ?
O2 Ba2 Cl1 149.3(2) . 4_656 ?
O2 Ba2 Cl1 81.4(3) 19_655 4_656 ?
O1 Ba2 Cl1 121.9(2) . 4_656 ?
O1 Ba2 Cl1 66.4(2) 19_655 4_656 ?
O6 Ba2 Cl1 98.5(2) . 4_656 ?
O6 Ba2 Cl1 66.6(2) 19_655 4_656 ?
Cl1 Ba2 Cl1 72.05(14) 18_556 4_656 ?
O2 Ba2 O7 107.6(3) . . ?
O2 Ba2 O7 107.6(3) 19_655 . ?
O1 Ba2 O7 53.2(2) . . ?
O1 Ba2 O7 53.2(2) 19_655 . ?
O6 Ba2 O7 149.0(3) . . ?
O6 Ba2 O7 149.0(3) 19_655 . ?
Cl1 Ba2 O7 86.2(3) 18_556 . ?
Cl1 Ba2 O7 86.2(3) 4_656 . ?
O2 Ba2 Cl2 76.3(2) . . ?
O2 Ba2 Cl2 76.3(2) 19_655 . ?
O1 Ba2 Cl2 67.5(2) . . ?
O1 Ba2 Cl2 67.5(2) 19_655 . ?
O6 Ba2 Cl2 125.8(2) . . ?
O6 Ba2 Cl2 125.8(2) 19_655 . ?
Cl1 Ba2 Cl2 133.77(11) 18_556 . ?
Cl1 Ba2 Cl2 133.77(11) 4_656 . ?
O7 Ba2 Cl2 63.5(4) . . ?
O2 Ba2 Sb3 109.0(3) . 19_655 ?
O2 Ba2 Sb3 27.3(2) 19_655 19_655 ?
O1 Ba2 Sb3 160.9(2) . 19_655 ?
O1 Ba2 Sb3 80.0(2) 19_655 19_655 ?
O6 Ba2 Sb3 77.5(2) . 19_655 ?
O6 Ba2 Sb3 29.3(2) 19_655 19_655 ?
Cl1 Ba2 Sb3 127.37(8) 18_556 19_655 ?
Cl1 Ba2 Sb3 76.99(8) 4_656 19_655 ?
O7 Ba2 Sb3 133.11(10) . 19_655 ?
Cl2 Ba2 Sb3 98.23(9) . 19_655 ?
O2 Ba2 Sb3 27.3(2) . . ?
O2 Ba2 Sb3 109.0(3) 19_655 . ?
O1 Ba2 Sb3 80.0(2) . . ?
O1 Ba2 Sb3 160.9(2) 19_655 . ?
O6 Ba2 Sb3 29.3(2) . . ?
O6 Ba2 Sb3 77.5(2) 19_655 . ?
Cl1 Ba2 Sb3 76.99(8) 18_556 . ?
Cl1 Ba2 Sb3 127.38(8) 4_656 . ?
O7 Ba2 Sb3 133.11(10) . . ?
Cl2 Ba2 Sb3 98.23(9) . . ?
Sb3 Ba2 Sb3 90.06(5) 19_655 . ?
O3 Ba3 O3 125.9(5) . 18_556 ?
O3 Ba3 O5 148.4(3) . 18_556 ?
O3 Ba3 O5 55.2(3) 18_556 18_556 ?
O3 Ba3 O5 55.2(3) . . ?
O3 Ba3 O5 148.4(3) 18_556 . ?
O5 Ba3 O5 106.0(4) 18_556 . ?
O3 Ba3 O1 104.5(3) . 18_556 ?
O3 Ba3 O1 55.5(3) 18_556 18_556 ?
O5 Ba3 O1 99.5(3) 18_556 18_556 ?
O5 Ba3 O1 153.6(3) . 18_556 ?
O3 Ba3 O1 55.5(3) . . ?
O3 Ba3 O1 104.5(3) 18_556 . ?
O5 Ba3 O1 153.6(3) 18_556 . ?
O5 Ba3 O1 99.5(3) . . ?
O1 Ba3 O1 54.5(4) 18_556 . ?
O3 Ba3 Cl1 144.2(2) . . ?
O3 Ba3 Cl1 78.1(2) 18_556 . ?
O5 Ba3 Cl1 65.6(2) 18_556 . ?
O5 Ba3 Cl1 119.9(2) . . ?
O1 Ba3 Cl1 65.0(2) 18_556 . ?
O1 Ba3 Cl1 95.7(2) . . ?
O3 Ba3 Cl1 78.1(2) . 18_556 ?
O3 Ba3 Cl1 144.2(2) 18_556 18_556 ?
O5 Ba3 Cl1 119.9(2) 18_556 18_556 ?
O5 Ba3 Cl1 65.6(2) . 18_556 ?
O1 Ba3 Cl1 95.7(2) 18_556 18_556 ?
O1 Ba3 Cl1 65.0(2) . 18_556 ?
Cl1 Ba3 Cl1 69.59(15) . 18_556 ?
O3 Ba3 O8 107.5(3) . . ?
O3 Ba3 O8 107.5(3) 18_556 . ?
O5 Ba3 O8 53.7(2) 18_556 . ?
O5 Ba3 O8 53.7(2) . . ?
O1 Ba3 O8 147.5(3) 18_556 . ?
O1 Ba3 O8 147.5(3) . . ?
Cl1 Ba3 O8 85.4(3) . . ?
Cl1 Ba3 O8 85.4(3) 18_556 . ?
O3 Ba3 Cl4 80.8(2) . . ?
O3 Ba3 Cl4 80.8(2) 18_556 . ?
O5 Ba3 Cl4 68.0(2) 18_556 . ?
O5 Ba3 Cl4 68.0(2) . . ?
O1 Ba3 Cl4 130.0(2) 18_556 . ?
O1 Ba3 Cl4 130.0(2) . . ?
Cl1 Ba3 Cl4 133.22(12) . . ?
Cl1 Ba3 Cl4 133.22(12) 18_556 . ?
O8 Ba3 Cl4 62.0(4) . . ?
O3 Ba3 Cl3 63.0(2) . . ?
O3 Ba3 Cl3 63.0(2) 18_556 . ?
O5 Ba3 Cl3 108.8(2) 18_556 . ?
O5 Ba3 Cl3 108.8(2) . . ?
O1 Ba3 Cl3 68.3(2) 18_556 . ?
O1 Ba3 Cl3 68.3(2) . . ?
Cl1 Ba3 Cl3 130.74(8) . . ?
Cl1 Ba3 Cl3 130.74(8) 18_556 . ?
O8 Ba3 Cl3 132.9(4) . . ?
Cl4 Ba3 Cl3 70.87(15) . . ?
O3 Ba3 Sb1 112.7(2) . 18_556 ?
O3 Ba3 Sb1 27.4(2) 18_556 18_556 ?
O5 Ba3 Sb1 79.7(2) 18_556 18_556 ?
O5 Ba3 Sb1 164.5(2) . 18_556 ?
O1 Ba3 Sb1 29.4(2) 18_556 18_556 ?
O1 Ba3 Sb1 77.5(2) . 18_556 ?
Cl1 Ba3 Sb1 75.60(7) . 18_556 ?
Cl1 Ba3 Sb1 124.58(8) 18_556 18_556 ?
O8 Ba3 Sb1 133.39(7) . 18_556 ?
Cl4 Ba3 Sb1 102.04(10) . 18_556 ?
Cl3 Ba3 Sb1 55.82(2) . 18_556 ?
O4 Ba4 O4 121.0(5) 20_565 . ?
O4 Ba4 O6 55.8(3) 20_565 20_565 ?
O4 Ba4 O6 144.7(3) . 20_565 ?
O4 Ba4 O6 144.7(3) 20_565 . ?
O4 Ba4 O6 55.8(3) . . ?
O6 Ba4 O6 104.8(4) 20_565 . ?
O4 Ba4 O5 104.7(3) 20_565 . ?
O4 Ba4 O5 56.6(3) . . ?
O6 Ba4 O5 154.9(3) 20_565 . ?
O6 Ba4 O5 100.0(3) . . ?
O4 Ba4 O5 56.6(3) 20_565 20_565 ?
O4 Ba4 O5 104.7(3) . 20_565 ?
O6 Ba4 O5 100.0(3) 20_565 20_565 ?
O6 Ba4 O5 154.9(3) . 20_565 ?
O5 Ba4 O5 55.1(4) . 20_565 ?
O4 Ba4 Cl1 147.2(3) 20_565 18_556 ?
O4 Ba4 Cl1 81.1(3) . 18_556 ?
O6 Ba4 Cl1 121.0(2) 20_565 18_556 ?
O6 Ba4 Cl1 67.0(3) . 18_556 ?
O5 Ba4 Cl1 65.3(2) . 18_556 ?
O5 Ba4 Cl1 96.3(2) 20_565 18_556 ?
O4 Ba4 Cl1 81.1(3) 20_565 3_566 ?
O4 Ba4 Cl1 147.2(3) . 3_566 ?
O6 Ba4 Cl1 67.0(3) 20_565 3_566 ?
O6 Ba4 Cl1 121.0(2) . 3_566 ?
O5 Ba4 Cl1 96.3(2) . 3_566 ?
O5 Ba4 Cl1 65.3(2) 20_565 3_566 ?
Cl1 Ba4 Cl1 69.76(14) 18_556 3_566 ?
O4 Ba4 O9 107.2(3) 20_565 . ?
O4 Ba4 O9 107.2(3) . . ?
O6 Ba4 O9 53.3(2) 20_565 . ?
O6 Ba4 O9 53.3(2) . . ?
O5 Ba4 O9 148.0(3) . . ?
O5 Ba4 O9 148.0(3) 20_565 . ?
Cl1 Ba4 O9 86.0(4) 18_556 . ?
Cl1 Ba4 O9 86.0(4) 3_566 . ?
O4 Ba4 Cl6 77.5(3) 20_565 . ?
O4 Ba4 Cl6 77.5(3) . . ?
O6 Ba4 Cl6 67.4(2) 20_565 . ?
O6 Ba4 Cl6 67.4(2) . . ?
O5 Ba4 Cl6 128.1(3) . . ?
O5 Ba4 Cl6 128.1(3) 20_565 . ?
Cl1 Ba4 Cl6 134.18(11) 18_556 . ?
Cl1 Ba4 Cl6 134.18(11) 3_566 . ?
O9 Ba4 Cl6 63.0(5) . . ?
O4 Ba4 Cl5 62.0(2) 20_565 . ?
O4 Ba4 Cl5 62.0(2) . . ?
O6 Ba4 Cl5 114.4(2) 20_565 . ?
O6 Ba4 Cl5 114.4(2) . . ?
O5 Ba4 Cl5 57.3(2) . . ?
O5 Ba4 Cl5 57.3(2) 20_565 . ?
Cl1 Ba4 Cl5 122.03(12) 18_556 . ?
Cl1 Ba4 Cl5 122.03(12) 3_566 . ?
O9 Ba4 Cl5 144.6(5) . . ?
Cl6 Ba4 Cl5 81.56(19) . . ?
O4 Ba4 Sb2 111.0(2) 20_565 . ?
O4 Ba4 Sb2 27.9(2) . . ?
O6 Ba4 Sb2 162.5(2) 20_565 . ?
O6 Ba4 Sb2 79.8(2) . . ?
O5 Ba4 Sb2 29.6(2) . . ?
O5 Ba4 Sb2 77.9(2) 20_565 . ?
Cl1 Ba4 Sb2 76.41(7) 18_556 . ?
Cl1 Ba4 Sb2 125.55(9) 3_566 . ?
O9 Ba4 Sb2 133.10(10) . . ?
Cl6 Ba4 Sb2 99.96(9) . . ?
Cl5 Ba4 Sb2 49.76(5) . . ?
O3 Sb1 O1 89.0(5) . . ?
O3 Sb1 O2 94.5(5) . . ?
O1 Sb1 O2 88.3(5) . . ?
O3 Sb1 Ba3 42.1(4) . . ?
O1 Sb1 Ba3 49.4(3) . . ?
O2 Sb1 Ba3 104.0(4) . . ?
O3 Sb1 Ba2 100.4(3) . . ?
O1 Sb1 Ba2 47.6(4) . . ?
O2 Sb1 Ba2 41.8(4) . . ?
Ba3 Sb1 Ba2 81.24(3) . . ?
O4 Sb2 O3 94.3(5) . . ?
O4 Sb2 O5 90.9(5) . . ?
O3 Sb2 O5 86.5(5) . . ?
O4 Sb2 Ba4 42.7(4) . . ?
O3 Sb2 Ba4 101.0(3) . . ?
O5 Sb2 Ba4 50.0(4) . . ?
O4 Sb2 Ba3 104.0(4) . . ?
O3 Sb2 Ba3 41.6(3) . . ?
O5 Sb2 Ba3 46.8(4) . . ?
Ba4 Sb2 Ba3 81.60(3) . . ?
O2 Sb3 O6 89.4(5) . . ?
O2 Sb3 O4 97.2(5) . . ?
O6 Sb3 O4 87.1(5) . . ?
O2 Sb3 Ba2 41.6(3) . . ?
O6 Sb3 Ba2 49.3(4) . . ?
O4 Sb3 Ba2 102.6(4) . . ?
O2 Sb3 Ba4 102.4(4) . . ?
O6 Sb3 Ba4 46.6(3) . . ?
O4 Sb3 Ba4 41.5(3) . . ?
Ba2 Sb3 Ba4 79.98(4) . . ?
O1 Sb4 O1 90.8(7) . 18_556 ?
O1 Sb4 O7 89.0(5) . . ?
O1 Sb4 O7 89.0(5) 18_556 . ?
O1 Sb4 Ba2 109.1(3) . 18_556 ?
O1 Sb4 Ba2 45.4(3) 18_556 18_556 ?
O7 Sb4 Ba2 49.93(19) . 18_556 ?
O1 Sb4 Ba2 45.4(3) . . ?
O1 Sb4 Ba2 109.1(3) 18_556 . ?
O7 Sb4 Ba2 49.93(19) . . ?
Ba2 Sb4 Ba2 92.61(5) 18_556 . ?
O5 Sb5 O5 90.6(7) 20_565 . ?
O5 Sb5 O8 88.9(5) 20_565 . ?
O5 Sb5 O8 88.9(5) . . ?
O5 Sb5 Ba3 109.5(3) 20_565 . ?
O5 Sb5 Ba3 45.4(4) . . ?
O8 Sb5 Ba3 50.28(18) . . ?
O5 Sb5 Ba3 45.3(4) 20_565 3_566 ?
O5 Sb5 Ba3 109.5(3) . 3_566 ?
O8 Sb5 Ba3 50.28(18) . 3_566 ?
Ba3 Sb5 Ba3 93.64(5) . 3_566 ?
O9 Sb6 O6 88.2(6) . 19_655 ?
O9 Sb6 O6 88.2(6) . . ?
O6 Sb6 O6 90.8(7) 19_655 . ?
O9 Sb6 Ba4 50.0(2) . 2_665 ?
O6 Sb6 Ba4 45.0(3) 19_655 2_665 ?
O6 Sb6 Ba4 109.2(4) . 2_665 ?
O9 Sb6 Ba4 50.0(2) . . ?
O6 Sb6 Ba4 109.2(4) 19_655 . ?
O6 Sb6 Ba4 45.0(3) . . ?
Ba4 Sb6 Ba4 93.25(5) 2_665 . ?
Ba2 Cl1 Ba1 106.31(11) 18_556 . ?
Ba2 Cl1 Ba4 110.87(13) 18_556 18_556 ?
Ba1 Cl1 Ba4 107.99(11) . 18_556 ?
Ba2 Cl1 Ba3 111.83(12) 18_556 . ?
Ba1 Cl1 Ba3 108.08(12) . . ?
Ba4 Cl1 Ba3 111.51(12) 18_556 . ?
Ba3 Cl3 Ba3 180.0 29_656 . ?
Sb4 O1 Sb1 122.8(6) . . ?
Sb4 O1 Ba2 106.8(4) . . ?
Sb1 O1 Ba2 103.4(5) . . ?
Sb4 O1 Ba3 106.9(5) . . ?
Sb1 O1 Ba3 101.3(4) . . ?
Ba2 O1 Ba3 116.4(4) . . ?
Sb3 O2 Sb1 132.1(6) . . ?
Sb3 O2 Ba2 111.1(4) . . ?
Sb1 O2 Ba2 110.0(5) . . ?
Sb1 O3 Sb2 135.3(7) . . ?
Sb1 O3 Ba3 110.5(5) . . ?
Sb2 O3 Ba3 110.8(5) . . ?
Sb2 O4 Sb3 133.0(6) . . ?
Sb2 O4 Ba4 109.4(5) . . ?
Sb3 O4 Ba4 110.7(5) . . ?
Sb2 O5 Sb5 122.5(6) . . ?
Sb2 O5 Ba3 104.5(5) . . ?
Sb5 O5 Ba3 106.5(5) . . ?
Sb2 O5 Ba4 100.3(5) . . ?
Sb5 O5 Ba4 106.7(5) . . ?
Ba3 O5 Ba4 117.1(4) . . ?
Sb3 O6 Sb6 122.4(6) . . ?
Sb3 O6 Ba4 104.8(4) . . ?
Sb6 O6 Ba4 107.0(4) . . ?
Sb3 O6 Ba2 101.5(4) . . ?
Sb6 O6 Ba2 106.7(4) . . ?
Ba4 O6 Ba2 114.9(4) . . ?
Sb4 O7 Sb4 116.4(11) . 19_655 ?
Sb4 O7 Ba2 101.48(2) . 18_556 ?
Sb4 O7 Ba2 101.48(2) 19_655 18_556 ?
Sb4 O7 Ba2 101.49(2) . . ?
Sb4 O7 Ba2 101.49(2) 19_655 . ?
Ba2 O7 Ba2 135.6(8) 18_556 . ?
Sb5 O8 Sb5 118.2(11) 18_556 . ?
Sb5 O8 Ba3 100.77(2) 18_556 . ?
Sb5 O8 Ba3 100.77(2) . . ?
Sb5 O8 Ba3 100.77(2) 18_556 3_566 ?
Sb5 O8 Ba3 100.77(2) . 3_566 ?
Ba3 O8 Ba3 137.3(7) . 3_566 ?
Sb6 O9 Sb6 115.4(14) 2_665 . ?
Sb6 O9 Ba4 101.25(3) 2_665 . ?
Sb6 O9 Ba4 101.25(3) . . ?
Sb6 O9 Ba4 101.25(3) 2_665 2_665 ?
Sb6 O9 Ba4 101.25(3) . 2_665 ?
Ba4 O9 Ba4 137.2(10) . 2_665 ?
C1 N1 C5 122(6) . . ?
C1 N1 H1A 119.0 . . ?
C5 N1 H1A 119.0 . . ?
N1 C1 C2 124(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 112(6) . . ?
C1 C2 H2 123.8 . . ?
C3 C2 H2 123.8 . . ?
C4 C3 C2 125(6) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 111(6) . . ?
C3 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
N1 C5 C4 126(6) . . ?
N1 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C9 N2 C8 114(4) 12_656 . ?
C9 N2 C6 115(4) 12_656 . ?
C8 N2 C6 131(7) . . ?
C9 N2 H2A 4.0 12_656 . ?
C8 N2 H2A 118.2 . . ?
C6 N2 H2A 111.1 . . ?
N2 C6 C7 114(5) . . ?
N2 C6 C9 11(3) . 12_656 ?
C7 C6 C9 125(5) . 12_656 ?
N2 C6 H7A 129.4 . . ?
C7 C6 H7A 116.1 . . ?
C9 C6 H7A 118.9 12_656 . ?
C6 C7 C6 118(6) 12_656 . ?
C6 C7 H8A 121.2 12_656 . ?
C6 C7 H8A 121.2 . . ?
N2 C8 N2 113(7) . 12_656 ?
N2 C8 C9 123(6) . . ?
N2 C8 C9 11(3) 12_656 . ?
N2 C8 C9 11(3) . 12_656 ?
N2 C8 C9 123(6) 12_656 12_656 ?
C9 C8 C9 134(6) . 12_656 ?
N2 C8 H2B 123.6 . . ?
N2 C8 H2B 123.6 12_656 . ?
C9 C8 H2B 112.9 . . ?
C9 C8 H2B 112.9 12_656 . ?
N2 C9 C8 55(3) 12_656 . ?
N2 C9 C6 54(3) 12_656 12_656 ?
C8 C9 C6 109(4) . 12_656 ?
N2 C9 H9A 176.0 12_656 . ?
C8 C9 H9A 129.0 . . ?
C6 C9 H9A 121.8 12_656 . ?
N2 C9 H2A 174(10) 12_656 12_656 ?
C8 C9 H2A 131(4) . 12_656 ?
C6 C9 H2A 120(2) 12_656 12_656 ?
H9A C9 H2A 2.0 . 12_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0(3) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
C1 C2 C3 C4 4(6) . . . . ?
C2 C3 C4 C5 -5(7) . . . . ?
C1 N1 C5 C4 -2(7) . . . . ?
C3 C4 C5 N1 4(7) . . . . ?
C9 N2 C6 C7 -174(23) 12_656 . . . ?
C8 N2 C6 C7 0(4) . . . . ?
C8 N2 C6 C9 174(26) . . . 12_656 ?
N2 C6 C7 C6 0.2(15) . . . 12_656 ?
C9 C6 C7 C6 -1(4) 12_656 . . 12_656 ?
C9 N2 C8 N2 174(25) 12_656 . . 12_656 ?
C6 N2 C8 N2 0(2) . . . 12_656 ?
C9 N2 C8 C9 175(19) 12_656 . . . ?
C6 N2 C8 C9 2(7) . . . . ?
C6 N2 C8 C9 -174(26) . . . 12_656 ?
N2 C8 C9 N2 -7(27) . . . 12_656 ?
C9 C8 C9 N2 -5(22) 12_656 . . 12_656 ?
N2 C8 C9 C6 -2(8) . . . 12_656 ?
N2 C8 C9 C6 5(19) 12_656 . . 12_656 ?
C9 C8 C9 C6 -1(3) 12_656 . . 12_656 ?

_refine_diff_density_max         3.437
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.440

####################################################################### 
# 
# 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_x_sq
_database_code_depnum_ccdc_archive 'CCDC 1576925'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Ba13Sb36Cl34O54(H2O)16(C6H7N)2(C6H8N)8
_chemical_formula_sum            'C60 H110 Ba13 Cl34 N10 O70 Sb36'
_chemical_formula_weight         9465.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.1283(10)
_cell_length_b                   23.1283(10)
_cell_length_c                   30.459(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14110.3(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3775
_cell_measurement_theta_min      3.4886
_cell_measurement_theta_max      28.9701

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_F_000             12726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    8.293
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            11417
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6959
_reflns_number_gt                4089
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0388P)²+1070.0000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6959
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Ba1 Ba 0.333333 0.666667 0.166667 0.0233(5) Uani 1 6 d S T P . .
Ba2 Ba 0.11244(5) 0.45783(5) 0.18767(3) 0.0337(2) Uani 1 1 d . . . . .
Ba3 Ba 0.19327(5) 0.55593(5) 0.03427(3) 0.0324(2) Uani 1 1 d . . . . .
Sb1 Sb 0.12686(6) 0.35740(6) 0.28676(4) 0.0365(3) Uani 1 1 d . . . . .
Sb2 Sb 0.14275(6) 0.30153(6) 0.18084(4) 0.0388(3) Uani 1 1 d . . . . .
Sb3 Sb 0.27521(6) 0.35166(6) 0.25981(4) 0.0375(3) Uani 1 1 d . . . . .
Sb4 Sb 0.14528(6) 0.37178(6) 0.07927(4) 0.0351(3) Uani 1 1 d . . . . .
Sb5 Sb 0.28468(6) 0.44727(6) 0.01527(3) 0.0342(3) Uani 1 1 d . . . . .
Sb6 Sb 0.31401(6) 0.57008(6) -0.06352(3) 0.0358(3) Uani 1 1 d . . . . .
Cl1 Cl 0.18665(19) 0.58813(19) 0.13295(11) 0.0285(8) Uani 1 1 d . . . . .
Cl2 Cl 0.333333 0.666667 0.06497(19) 0.0269(13) Uani 1 3 d S T P . .
Cl3 Cl -0.0153(4) 0.3970(4) 0.2514(2) 0.099(2) Uani 1 1 d . . . . .
Cl4 Cl 0.1367(4) 0.4198(3) -0.0192(2) 0.083(2) Uani 1 1 d . . . . .
Cl5 Cl 0.1380(3) 0.2309(2) 0.27715(18) 0.0621(15) Uani 1 1 d . . . . .
Cl6 Cl 0.0108(4) 0.2876(4) 0.1320(3) 0.102(3) Uani 1 1 d . . . . .
Cl7 Cl 0.333333 0.666667 -0.1386(3) 0.078(3) Uani 1 3 d S T P . .
O1 O 0.1169(6) 0.3469(5) 0.2237(3) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.2234(6) 0.3901(5) 0.2859(3) 0.033(3) Uani 1 1 d . . . . .
O3 O 0.1494(6) 0.4513(6) 0.2804(4) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.2358(6) 0.3402(6) 0.2008(3) 0.041(3) Uani 1 1 d . . . . .
O5 O 0.1733(6) 0.3789(5) 0.1411(3) 0.036(3) Uani 1 1 d . . . . .
O6 O 0.1115(5) 0.4339(6) 0.0892(4) 0.042(3) Uani 1 1 d . . . . .
O7 O 0.2343(5) 0.4491(6) 0.0662(3) 0.034(3) Uani 1 1 d . . . . .
O8 O 0.3062(6) 0.5379(6) -0.0014(3) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.2534(6) 0.6042(6) -0.0463(4) 0.038(3) Uani 1 1 d . . . . .


_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
Ba1 Cl2 3.098(6) . ?
Ba1 Cl2 3.098(6) 13_565 ?
Ba1 Cl1 3.115(4) . ?
Ba1 Cl1 3.115(4) 15 ?
Ba1 Cl1 3.115(4) 13_565 ?
Ba1 Cl1 3.115(4) 3_565 ?
Ba1 Cl1 3.115(4) 2_665 ?
Ba1 Cl1 3.115(4) 14_455 ?
Ba2 O4 2.805(11) 14_455 ?
Ba2 O1 2.839(11) . ?
Ba2 O5 2.971(12) 14_455 ?
Ba2 O3 2.975(11) . ?
Ba2 O6 3.048(12) . ?
Ba2 Cl1 3.101(4) 15 ?
Ba2 Cl1 3.104(4) . ?
Ba2 O5 3.145(12) . ?
Ba2 O7 3.173(11) 14_455 ?
Ba2 Cl3 3.211(6) . ?
Ba2 Sb1 3.9229(14) . ?
Ba2 Sb2 3.9436(16) 14_455 ?
Ba3 O9 2.765(12) . ?
Ba3 O2 2.779(11) 14_455 ?
Ba3 O6 3.001(12) . ?
Ba3 O8 3.044(12) . ?
Ba3 O8 3.051(12) 3_565 ?
Ba3 Cl2 3.104(2) . ?
Ba3 Cl1 3.119(4) . ?
Ba3 O3 3.149(12) 14_455 ?
Ba3 Cl4 3.186(6) . ?
Ba3 O7 3.209(11) . ?
Ba3 Cl5 3.610(5) 8_554 ?
Ba3 Sb3 3.9433(15) 14_455 ?
Sb1 O1 1.936(11) . ?
Sb1 O2 1.967(12) . ?
Sb1 O3 1.974(11) . ?
Sb2 O1 1.947(11) . ?
Sb2 O4 1.969(12) . ?
Sb2 O5 1.975(10) . ?
Sb3 O4 1.972(11) . ?
Sb3 O2 1.980(10) . ?
Sb3 O6 1.995(11) 15 ?
Sb4 O6 1.972(12) . ?
Sb4 O5 1.973(10) . ?
Sb4 O7 1.978(11) . ?
Sb5 O7 1.952(10) . ?
Sb5 O8 1.964(11) . ?
Sb5 O3 1.976(10) 15 ?
Sb6 O9 1.935(11) 2_665 ?
Sb6 O9 1.992(11) . ?
Sb6 O8 2.007(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
Cl2 Ba1 Cl2 180.0 . 13_565 ?
Cl2 Ba1 Cl1 70.75(7) . . ?
Cl2 Ba1 Cl1 109.25(7) 13_565 . ?
Cl2 Ba1 Cl1 109.25(7) . 15 ?
Cl2 Ba1 Cl1 70.75(7) 13_565 15 ?
Cl1 Ba1 Cl1 70.31(7) . 15 ?
Cl2 Ba1 Cl1 109.25(7) . 13_565 ?
Cl2 Ba1 Cl1 70.75(7) 13_565 13_565 ?
Cl1 Ba1 Cl1 180.0 . 13_565 ?
Cl1 Ba1 Cl1 109.69(7) 15 13_565 ?
Cl2 Ba1 Cl1 70.75(7) . 3_565 ?
Cl2 Ba1 Cl1 109.25(7) 13_565 3_565 ?
Cl1 Ba1 Cl1 109.69(7) . 3_565 ?
Cl1 Ba1 Cl1 180.0 15 3_565 ?
Cl1 Ba1 Cl1 70.31(7) 13_565 3_565 ?
Cl2 Ba1 Cl1 70.75(7) . 2_665 ?
Cl2 Ba1 Cl1 109.26(7) 13_565 2_665 ?
Cl1 Ba1 Cl1 109.69(7) . 2_665 ?
Cl1 Ba1 Cl1 70.31(7) 15 2_665 ?
Cl1 Ba1 Cl1 70.31(7) 13_565 2_665 ?
Cl1 Ba1 Cl1 109.69(7) 3_565 2_665 ?
Cl2 Ba1 Cl1 109.25(7) . 14_455 ?
Cl2 Ba1 Cl1 70.74(7) 13_565 14_455 ?
Cl1 Ba1 Cl1 70.31(7) . 14_455 ?
Cl1 Ba1 Cl1 109.69(7) 15 14_455 ?
Cl1 Ba1 Cl1 109.69(7) 13_565 14_455 ?
Cl1 Ba1 Cl1 70.31(7) 3_565 14_455 ?
Cl1 Ba1 Cl1 180.0 2_665 14_455 ?
O4 Ba2 O1 120.2(4) 14_455 . ?
O4 Ba2 O5 56.5(3) 14_455 14_455 ?
O1 Ba2 O5 144.9(3) . 14_455 ?
O4 Ba2 O3 143.9(3) 14_455 . ?
O1 Ba2 O3 56.4(3) . . ?
O5 Ba2 O3 104.0(3) 14_455 . ?
O4 Ba2 O6 56.9(3) 14_455 . ?
O1 Ba2 O6 102.5(3) . . ?
O5 Ba2 O6 101.6(3) 14_455 . ?
O3 Ba2 O6 154.2(3) . . ?
O4 Ba2 Cl1 147.9(2) 14_455 15 ?
O1 Ba2 Cl1 79.8(3) . 15 ?
O5 Ba2 Cl1 122.2(2) 14_455 15 ?
O3 Ba2 Cl1 67.4(2) . 15 ?
O6 Ba2 Cl1 96.3(2) . 15 ?
O4 Ba2 Cl1 81.5(3) 14_455 . ?
O1 Ba2 Cl1 146.4(3) . . ?
O5 Ba2 Cl1 67.8(2) 14_455 . ?
O3 Ba2 Cl1 121.7(2) . . ?
O6 Ba2 Cl1 66.3(2) . . ?
Cl1 Ba2 Cl1 70.62(13) 15 . ?
O4 Ba2 O5 103.8(3) 14_455 . ?
O1 Ba2 O5 54.6(3) . . ?
O5 Ba2 O5 155.85(11) 14_455 . ?
O3 Ba2 O5 100.1(3) . . ?
O6 Ba2 O5 54.2(3) . . ?
Cl1 Ba2 O5 65.7(2) 15 . ?
Cl1 Ba2 O5 97.5(2) . . ?
O4 Ba2 O7 107.4(3) 14_455 14_455 ?
O1 Ba2 O7 107.5(3) . 14_455 ?
O5 Ba2 O7 53.0(3) 14_455 14_455 ?
O3 Ba2 O7 52.9(3) . 14_455 ?
O6 Ba2 O7 150.0(3) . 14_455 ?
Cl1 Ba2 O7 87.3(2) 15 14_455 ?
Cl1 Ba2 O7 87.2(2) . 14_455 ?
O5 Ba2 O7 148.8(3) . 14_455 ?
O4 Ba2 Cl3 75.8(3) 14_455 . ?
O1 Ba2 Cl3 79.1(3) . . ?
O5 Ba2 Cl3 66.0(3) 14_455 . ?
O3 Ba2 Cl3 68.2(3) . . ?
O6 Ba2 Cl3 126.4(3) . . ?
Cl1 Ba2 Cl3 135.44(17) 15 . ?
Cl1 Ba2 Cl3 133.70(17) . . ?
O5 Ba2 Cl3 126.8(2) . . ?
O7 Ba2 Cl3 62.7(2) 14_455 . ?
O4 Ba2 Sb1 133.4(2) 14_455 . ?
O1 Ba2 Sb1 27.8(2) . . ?
O5 Ba2 Sb1 124.3(2) 14_455 . ?
O3 Ba2 Sb1 29.4(2) . . ?
O6 Ba2 Sb1 130.1(2) . . ?
Cl1 Ba2 Sb1 76.35(7) 15 . ?
Cl1 Ba2 Sb1 144.94(7) . . ?
O5 Ba2 Sb1 78.93(19) . . ?
O7 Ba2 Sb1 79.71(18) 14_455 . ?
Cl3 Ba2 Sb1 66.89(17) . . ?
O4 Ba2 Sb2 27.9(2) 14_455 14_455 ?
O1 Ba2 Sb2 134.7(2) . 14_455 ?
O5 Ba2 Sb2 29.1(2) 14_455 14_455 ?
O3 Ba2 Sb2 124.2(2) . 14_455 ?
O6 Ba2 Sb2 80.8(2) . 14_455 ?
Cl1 Ba2 Sb2 145.37(8) 15 14_455 ?
Cl1 Ba2 Sb2 76.80(7) . 14_455 ?
O5 Ba2 Sb2 131.6(2) . 14_455 ?
O7 Ba2 Sb2 79.60(19) 14_455 14_455 ?
Cl3 Ba2 Sb2 64.35(17) . 14_455 ?
Sb1 Ba2 Sb2 131.22(4) . 14_455 ?
O9 Ba3 O2 122.8(3) . 14_455 ?
O9 Ba3 O6 145.8(3) . . ?
O2 Ba3 O6 56.4(3) 14_455 . ?
O9 Ba3 O8 56.3(3) . . ?
O2 Ba3 O8 147.2(3) 14_455 . ?
O6 Ba3 O8 104.5(3) . . ?
O9 Ba3 O8 55.7(3) . 3_565 ?
O2 Ba3 O8 102.0(3) 14_455 3_565 ?
O6 Ba3 O8 154.1(3) . 3_565 ?
O8 Ba3 O8 101.2(4) . 3_565 ?
O9 Ba3 Cl2 80.1(3) . . ?
O2 Ba3 Cl2 144.6(2) 14_455 . ?
O6 Ba3 Cl2 121.0(2) . . ?
O8 Ba3 Cl2 66.9(2) . . ?
O8 Ba3 Cl2 66.8(2) 3_565 . ?
O9 Ba3 Cl1 146.5(2) . . ?
O2 Ba3 Cl1 78.0(2) 14_455 . ?
O6 Ba3 Cl1 66.7(2) . . ?
O8 Ba3 Cl1 121.7(2) . . ?
O8 Ba3 Cl1 96.7(2) 3_565 . ?
Cl2 Ba3 Cl1 70.61(12) . . ?
O9 Ba3 O3 103.8(3) . 14_455 ?
O2 Ba3 O3 54.2(3) 14_455 14_455 ?
O6 Ba3 O3 100.1(3) . 14_455 ?
O8 Ba3 O3 155.0(3) . 14_455 ?
O8 Ba3 O3 54.0(3) 3_565 14_455 ?
Cl2 Ba3 O3 96.8(2) . 14_455 ?
Cl1 Ba3 O3 65.1(2) . 14_455 ?
O9 Ba3 Cl4 79.7(3) . . ?
O2 Ba3 Cl4 78.7(3) 14_455 . ?
O6 Ba3 Cl4 66.5(3) . . ?
O8 Ba3 Cl4 68.8(3) . . ?
O8 Ba3 Cl4 127.7(2) 3_565 . ?
Cl2 Ba3 Cl4 135.46(15) . . ?
Cl1 Ba3 Cl4 133.10(15) . . ?
O3 Ba3 Cl4 126.5(2) 14_455 . ?
O9 Ba3 O7 107.3(3) . . ?
O2 Ba3 O7 107.6(3) 14_455 . ?
O6 Ba3 O7 52.9(3) . . ?
O8 Ba3 O7 53.0(3) . . ?
O8 Ba3 O7 150.3(3) 3_565 . ?
Cl2 Ba3 O7 87.5(2) . . ?
Cl1 Ba3 O7 87.75(19) . . ?
O3 Ba3 O7 148.9(3) 14_455 . ?
Cl4 Ba3 O7 61.8(2) . . ?
O9 Ba3 Cl5 58.7(2) . 8_554 ?
O2 Ba3 Cl5 64.7(2) 14_455 8_554 ?
O6 Ba3 Cl5 113.8(2) . 8_554 ?
O8 Ba3 Cl5 109.3(2) . 8_554 ?
O8 Ba3 Cl5 59.4(2) 3_565 8_554 ?
Cl2 Ba3 Cl5 124.22(12) . 8_554 ?
Cl1 Ba3 Cl5 127.40(12) . 8_554 ?
O3 Ba3 Cl5 63.2(2) 14_455 8_554 ?
Cl4 Ba3 Cl5 75.42(15) . 8_554 ?
O7 Ba3 Cl5 137.0(2) . 8_554 ?
O9 Ba3 Sb3 135.1(2) . 14_455 ?
O2 Ba3 Sb3 28.0(2) 14_455 14_455 ?
O6 Ba3 Sb3 29.6(2) . 14_455 ?
O8 Ba3 Sb3 125.0(2) . 14_455 ?
O8 Ba3 Sb3 129.9(2) 3_565 14_455 ?
Cl2 Ba3 Sb3 144.71(10) . 14_455 ?
Cl1 Ba3 Sb3 76.15(7) . 14_455 ?
O3 Ba3 Sb3 79.4(2) 14_455 14_455 ?
Cl4 Ba3 Sb3 64.51(14) . 14_455 ?
O7 Ba3 Sb3 79.62(19) . 14_455 ?
Cl5 Ba3 Sb3 85.59(9) 8_554 14_455 ?
O1 Sb1 O2 94.3(5) . . ?
O1 Sb1 O3 89.4(5) . . ?
O2 Sb1 O3 87.2(4) . . ?
O1 Sb1 Ba2 43.2(3) . . ?
O2 Sb1 Ba2 100.3(3) . . ?
O3 Sb1 Ba2 47.7(3) . . ?
O1 Sb1 Ba3 102.3(3) . 15 ?
O2 Sb1 Ba3 38.7(3) . 15 ?
O3 Sb1 Ba3 50.1(3) . 15 ?
Ba2 Sb1 Ba3 80.95(3) . 15 ?
O1 Sb2 O4 96.2(5) . . ?
O1 Sb2 O5 89.4(4) . . ?
O4 Sb2 O5 87.9(5) . . ?
O1 Sb2 Ba2 101.5(3) . 15 ?
O4 Sb2 Ba2 41.9(3) . 15 ?
O5 Sb2 Ba2 47.0(3) . 15 ?
O1 Sb2 Ba2 40.6(3) . . ?
O4 Sb2 Ba2 102.6(3) . . ?
O5 Sb2 Ba2 50.2(3) . . ?
Ba2 Sb2 Ba2 80.37(3) 15 . ?
O4 Sb3 O2 94.8(5) . . ?
O4 Sb3 O6 89.7(5) . 15 ?
O2 Sb3 O6 87.1(5) . 15 ?
O4 Sb3 Ba3 104.1(3) . 15 ?
O2 Sb3 Ba3 41.2(3) . 15 ?
O6 Sb3 Ba3 48.0(3) 15 15 ?
O4 Sb3 Ba2 41.6(3) . 15 ?
O2 Sb3 Ba2 99.4(3) . 15 ?
O6 Sb3 Ba2 49.1(3) 15 15 ?
Ba3 Sb3 Ba2 80.85(3) 15 15 ?
O6 Sb4 O5 91.5(5) . . ?
O6 Sb4 O7 89.1(5) . . ?
O5 Sb4 O7 88.1(4) . . ?
O6 Sb4 Ba3 44.6(3) . . ?
O5 Sb4 Ba3 109.2(3) . . ?
O7 Sb4 Ba3 50.9(3) . . ?
O6 Sb4 Ba2 107.1(3) . 15 ?
O5 Sb4 Ba2 43.4(3) . 15 ?
O7 Sb4 Ba2 49.6(3) . 15 ?
Ba3 Sb4 Ba2 92.02(3) . 15 ?
O7 Sb5 O8 91.0(5) . . ?
O7 Sb5 O3 88.6(5) . 15 ?
O8 Sb5 O3 91.3(5) . 15 ?
O7 Sb5 Ba3 51.1(3) . . ?
O8 Sb5 Ba3 46.2(3) . . ?
O3 Sb5 Ba3 109.3(3) 15 . ?
O7 Sb5 Ba2 49.7(3) . 15 ?
O8 Sb5 Ba2 108.6(3) . 15 ?
O3 Sb5 Ba2 43.9(3) 15 15 ?
Ba3 Sb5 Ba2 92.36(3) . 15 ?
O9 Sb6 O9 95.9(7) 2_665 . ?
O9 Sb6 O8 87.7(5) 2_665 . ?
O9 Sb6 O8 87.0(5) . . ?
O9 Sb6 Ba3 39.8(3) 2_665 2_665 ?
O9 Sb6 Ba3 101.1(3) . 2_665 ?
O8 Sb6 Ba3 49.2(3) . 2_665 ?
O9 Sb6 Ba3 100.9(3) 2_665 . ?
O9 Sb6 Ba3 39.8(3) . . ?
O8 Sb6 Ba3 48.3(3) . . ?
Ba3 Sb6 Ba3 80.41(3) 2_665 . ?
Ba2 Cl1 Ba2 111.77(12) 14_455 . ?
Ba2 Cl1 Ba1 107.61(11) 14_455 . ?
Ba2 Cl1 Ba1 107.55(11) . . ?
Ba2 Cl1 Ba3 112.10(11) 14_455 . ?
Ba2 Cl1 Ba3 110.79(11) . . ?
Ba1 Cl1 Ba3 106.73(11) . . ?
Ba1 Cl2 Ba3 107.54(10) . 3_565 ?
Ba1 Cl2 Ba3 107.54(10) . . ?
Ba3 Cl2 Ba3 111.33(9) 3_565 . ?
Ba1 Cl2 Ba3 107.54(10) . 2_665 ?
Ba3 Cl2 Ba3 111.33(9) 3_565 2_665 ?
Ba3 Cl2 Ba3 111.33(9) . 2_665 ?
Sb1 O1 Sb2 133.1(7) . . ?
Sb1 O1 Ba2 109.0(5) . . ?
Sb2 O1 Ba2 112.8(4) . . ?
Sb1 O2 Sb3 131.2(6) . . ?
Sb1 O2 Ba3 115.0(4) . 15 ?
Sb3 O2 Ba3 110.8(5) . 15 ?
Sb1 O3 Sb5 124.5(6) . 14_455 ?
Sb1 O3 Ba2 103.0(4) . . ?
Sb5 O3 Ba2 108.7(5) 14_455 . ?
Sb1 O3 Ba3 101.1(4) . 15 ?
Sb5 O3 Ba3 105.0(4) 14_455 15 ?
Ba2 O3 Ba3 114.8(3) . 15 ?
Sb2 O4 Sb3 132.1(6) . . ?
Sb2 O4 Ba2 110.1(5) . 15 ?
Sb3 O4 Ba2 110.6(5) . 15 ?
Sb4 O5 Sb2 123.7(5) . . ?
Sb4 O5 Ba2 109.4(4) . 15 ?
Sb2 O5 Ba2 103.9(4) . 15 ?
Sb4 O5 Ba2 104.8(4) . . ?
Sb2 O5 Ba2 100.9(4) . . ?
Ba2 O5 Ba2 114.2(3) 15 . ?
Sb4 O6 Sb3 121.7(6) . 14_455 ?
Sb4 O6 Ba3 107.9(4) . . ?
Sb3 O6 Ba3 102.4(5) 14_455 . ?
Sb4 O6 Ba2 108.3(5) . . ?
Sb3 O6 Ba2 101.2(4) 14_455 . ?
Ba3 O6 Ba2 115.7(4) . . ?
Sb5 O7 Sb4 120.2(6) . . ?
Sb5 O7 Ba2 102.3(4) . 15 ?
Sb4 O7 Ba2 102.1(4) . 15 ?
Sb5 O7 Ba3 100.7(4) . . ?
Sb4 O7 Ba3 100.5(4) . . ?
Ba2 O7 Ba3 133.2(4) 15 . ?
Sb5 O8 Sb6 124.6(5) . . ?
Sb5 O8 Ba3 106.1(4) . . ?
Sb6 O8 Ba3 102.1(4) . . ?
Sb5 O8 Ba3 108.9(4) . 2_665 ?
Sb6 O8 Ba3 100.9(4) . 2_665 ?
Ba3 O8 Ba3 114.5(3) . 2_665 ?
Sb6 O9 Sb6 129.1(6) 3_565 . ?
Sb6 O9 Ba3 113.5(5) 3_565 . ?
Sb6 O9 Ba3 112.7(5) . . ?


_refine_diff_density_max         2.017
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.365



