# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1958210'
loop_
_audit_author_name
_audit_author_address
'Guangmao Li'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Ba4 S12'
_chemical_formula_weight         955.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.191(4)
_cell_length_b                   13.066(6)
_cell_length_c                   15.321(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.757(9)
_cell_angle_gamma                90.00
_cell_volume                     1823.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      2.536
_cell_measurement_theta_max      26.857

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.482
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    9.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4423
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11300
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.36
_reflns_number_total             4090
_reflns_number_gt                2894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4090
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.44684(6) 0.97137(4) 0.12536(4) 0.01933(15) Uani 1 1 d . . .
Ba2 Ba 0.17133(6) 0.97304(4) 0.34187(4) 0.02069(15) Uani 1 1 d . . .
Ba3 Ba 0.72154(6) 0.71252(4) 0.22330(4) 0.02269(16) Uani 1 1 d . . .
Ba4 Ba 0.04455(6) 0.75091(4) 0.01079(4) 0.01911(15) Uani 1 1 d . . .
S1 S 0.3182(2) 0.87069(16) -0.07443(15) 0.0177(5) Uani 1 1 d . . .
S2 S 0.2603(3) 1.11080(17) -0.04998(17) 0.0217(5) Uani 1 1 d . . .
S3 S -0.0139(2) 1.05478(16) 0.12618(16) 0.0177(5) Uani 1 1 d . . .
S4 S 0.1205(2) 0.92758(17) 0.14204(16) 0.0197(5) Uani 1 1 d . . .
S5 S 0.4610(3) 0.83730(17) 0.31026(16) 0.0183(5) Uani 1 1 d . . .
S6 S 0.3748(2) 0.71663(17) 0.13342(16) 0.0198(5) Uani 1 1 d . . .
S7 S 0.3168(3) 1.20899(17) 0.20441(16) 0.0197(5) Uani 1 1 d . . .
S8 S 0.4532(3) 1.12132(17) 0.29648(16) 0.0191(5) Uani 1 1 d . . .
S9 S 0.3352(3) 1.00335(18) 0.54169(17) 0.0224(5) Uani 1 1 d . . .
S10 S -0.1810(3) 0.90070(17) 0.41794(17) 0.0238(6) Uani 1 1 d . . .
S11 S 0.2375(3) 0.86182(17) 0.52178(17) 0.0239(6) Uani 1 1 d . . .
S12 S -0.1702(3) 0.9407(2) 0.28892(18) 0.0304(6) Uani 1 1 d . . .
B1 B 0.2016(12) 0.9839(8) -0.0839(7) 0.021(2) Uani 1 1 d . . .
B2 B 0.3401(10) 0.7507(7) 0.2431(7) 0.015(2) 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 S4 3.098(3) . ?
Ba1 S1 3.160(2) 3_675 ?
Ba1 S2 3.252(3) 3_675 ?
Ba1 S8 3.267(3) . ?
Ba1 S5 3.318(3) . ?
Ba1 S1 3.394(3) . ?
Ba1 S6 3.399(3) . ?
Ba1 B1 3.426(11) 3_675 ?
Ba1 S2 3.498(3) . ?
Ba1 S7 3.595(3) . ?
Ba1 Ba1 4.157(2) 3_675 ?
Ba1 Ba3 4.7630(16) 2_655 ?
Ba2 S4 3.092(3) . ?
Ba2 S11 3.103(3) . ?
Ba2 S12 3.163(3) . ?
Ba2 S6 3.240(3) 2 ?
Ba2 S9 3.248(3) . ?
Ba2 S5 3.289(3) . ?
Ba2 S8 3.382(3) . ?
Ba2 S7 3.527(3) 2_545 ?
Ba2 S3 3.666(3) . ?
Ba2 Ba3 4.7805(18) 2 ?
Ba3 S12 3.258(3) 1_655 ?
Ba3 S11 3.259(3) 4_675 ?
Ba3 S8 3.270(3) 2_645 ?
Ba3 S1 3.291(3) 4_676 ?
Ba3 S6 3.297(3) . ?
Ba3 S5 3.321(3) . ?
Ba3 S2 3.540(3) 3_675 ?
Ba3 S12 3.585(3) 2_545 ?
Ba3 Ba4 4.7199(18) 1_655 ?
Ba3 Ba1 4.7630(16) 2_645 ?
Ba3 Ba2 4.7805(18) 2_545 ?
Ba4 S4 3.079(3) . ?
Ba4 S11 3.208(3) 4_575 ?
Ba4 S5 3.274(3) 4_575 ?
Ba4 S3 3.282(3) 3_575 ?
Ba4 S1 3.372(2) . ?
Ba4 S6 3.377(3) . ?
Ba4 S8 3.402(3) 2_545 ?
Ba4 S2 3.454(3) 3_575 ?
Ba4 S9 3.546(3) 2_545 ?
Ba4 S10 3.644(3) 4_675 ?
Ba4 Ba3 4.7199(18) 1_455 ?
S1 B1 1.820(11) . ?
S1 Ba1 3.160(2) 3_675 ?
S1 Ba3 3.291(3) 4_575 ?
S2 B1 1.799(11) . ?
S2 Ba1 3.252(3) 3_675 ?
S2 Ba4 3.454(3) 3_575 ?
S2 Ba3 3.540(3) 3_675 ?
S3 B1 1.830(12) 3_575 ?
S3 S4 2.066(3) . ?
S3 Ba4 3.282(3) 3_575 ?
S5 B2 1.806(10) . ?
S5 Ba4 3.274(3) 4_676 ?
S6 B2 1.809(11) . ?
S6 Ba2 3.240(3) 2_545 ?
S7 B2 1.826(10) 2 ?
S7 S8 2.097(3) . ?
S7 Ba2 3.527(3) 2 ?
S8 Ba3 3.270(3) 2_655 ?
S8 Ba4 3.402(3) 2 ?
S9 S10 2.049(3) 3_576 ?
S9 S11 2.060(3) . ?
S9 Ba4 3.546(3) 2 ?
S10 S9 2.049(3) 3_576 ?
S10 S12 2.060(4) . ?
S10 Ba4 3.644(3) 4_576 ?
S11 Ba4 3.208(3) 4_676 ?
S11 Ba3 3.259(3) 4_576 ?
S12 Ba3 3.258(3) 1_455 ?
S12 Ba3 3.585(3) 2 ?
B1 S3 1.830(12) 3_575 ?
B1 Ba1 3.426(11) 3_675 ?
B2 S7 1.826(10) 2_545 ?

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
S4 Ba1 S1 147.41(6) . 3_675 ?
S4 Ba1 S2 145.65(6) . 3_675 ?
S1 Ba1 S2 60.12(6) 3_675 3_675 ?
S4 Ba1 S8 87.55(6) . . ?
S1 Ba1 S8 82.40(6) 3_675 . ?
S2 Ba1 S8 123.85(6) 3_675 . ?
S4 Ba1 S5 76.04(6) . . ?
S1 Ba1 S5 127.32(6) 3_675 . ?
S2 Ba1 S5 100.96(6) 3_675 . ?
S8 Ba1 S5 68.72(7) . . ?
S4 Ba1 S1 77.26(6) . . ?
S1 Ba1 S1 101.35(6) 3_675 . ?
S2 Ba1 S1 75.88(6) 3_675 . ?
S8 Ba1 S1 157.28(6) . . ?
S5 Ba1 S1 122.28(6) . . ?
S4 Ba1 S6 67.71(6) . . ?
S1 Ba1 S6 142.31(6) 3_675 . ?
S2 Ba1 S6 82.19(6) 3_675 . ?
S8 Ba1 S6 122.72(6) . . ?
S5 Ba1 S6 55.77(6) . . ?
S1 Ba1 S6 66.88(6) . . ?
S4 Ba1 B1 174.1(2) . 3_675 ?
S1 Ba1 B1 31.76(18) 3_675 3_675 ?
S2 Ba1 B1 31.11(18) 3_675 3_675 ?
S8 Ba1 B1 97.54(19) . 3_675 ?
S5 Ba1 B1 108.61(19) . 3_675 ?
S1 Ba1 B1 97.0(2) . 3_675 ?
S6 Ba1 B1 111.53(18) . 3_675 ?
S4 Ba1 S2 77.28(6) . . ?
S1 Ba1 S2 75.57(6) 3_675 . ?
S2 Ba1 S2 104.05(6) 3_675 . ?
S8 Ba1 S2 104.94(7) . . ?
S5 Ba1 S2 152.78(6) . . ?
S1 Ba1 S2 55.54(6) . . ?
S6 Ba1 S2 117.40(6) . . ?
B1 Ba1 S2 98.37(19) 3_675 . ?
S4 Ba1 S7 76.24(6) . . ?
S1 Ba1 S7 77.80(6) 3_675 . ?
S2 Ba1 S7 137.19(6) 3_675 . ?
S8 Ba1 S7 35.17(6) . . ?
S5 Ba1 S7 98.32(6) . . ?
S1 Ba1 S7 123.18(6) . . ?
S6 Ba1 S7 139.30(6) . . ?
B1 Ba1 S7 106.25(18) 3_675 . ?
S2 Ba1 S7 70.01(6) . . ?
S4 Ba1 Ba1 117.41(5) . 3_675 ?
S1 Ba1 Ba1 53.17(4) 3_675 3_675 ?
S2 Ba1 Ba1 54.70(5) 3_675 3_675 ?
S8 Ba1 Ba1 130.74(5) . 3_675 ?
S5 Ba1 Ba1 153.74(5) . 3_675 ?
S1 Ba1 Ba1 48.18(4) . 3_675 ?
S6 Ba1 Ba1 106.32(4) . 3_675 ?
B1 Ba1 Ba1 56.83(19) 3_675 3_675 ?
S2 Ba1 Ba1 49.35(5) . 3_675 ?
S7 Ba1 Ba1 106.63(5) . 3_675 ?
S4 Ba1 Ba3 130.18(5) . 2_655 ?
S1 Ba1 Ba3 43.49(5) 3_675 2_655 ?
S2 Ba1 Ba3 83.41(5) 3_675 2_655 ?
S8 Ba1 Ba3 43.26(4) . 2_655 ?
S5 Ba1 Ba3 89.13(5) . 2_655 ?
S1 Ba1 Ba3 144.84(4) . 2_655 ?
S6 Ba1 Ba3 138.16(5) . 2_655 ?
B1 Ba1 Ba3 54.53(19) 3_675 2_655 ?
S2 Ba1 Ba3 104.16(5) . 2_655 ?
S7 Ba1 Ba3 58.99(5) . 2_655 ?
Ba1 Ba1 Ba3 96.66(3) 3_675 2_655 ?
S4 Ba2 S11 140.81(7) . . ?
S4 Ba2 S12 73.04(7) . . ?
S11 Ba2 S12 103.52(7) . . ?
S4 Ba2 S6 107.45(6) . 2 ?
S11 Ba2 S6 111.67(7) . 2 ?
S12 Ba2 S6 91.16(6) . 2 ?
S4 Ba2 S9 161.01(6) . . ?
S11 Ba2 S9 37.77(6) . . ?
S12 Ba2 S9 125.15(7) . . ?
S6 Ba2 S9 79.72(6) 2 . ?
S4 Ba2 S5 76.56(6) . . ?
S11 Ba2 S5 79.21(6) . . ?
S12 Ba2 S5 133.25(7) . . ?
S6 Ba2 S5 131.94(6) 2 . ?
S9 Ba2 S5 85.59(6) . . ?
S4 Ba2 S8 85.64(6) . . ?
S11 Ba2 S8 112.79(7) . . ?
S12 Ba2 S8 141.75(7) . . ?
S6 Ba2 S8 64.99(6) 2 . ?
S9 Ba2 S8 81.57(6) . . ?
S5 Ba2 S8 67.72(6) . . ?
S4 Ba2 S7 67.52(6) . 2_545 ?
S11 Ba2 S7 73.31(6) . 2_545 ?
S12 Ba2 S7 82.77(6) . 2_545 ?
S6 Ba2 S7 173.02(6) 2 2_545 ?
S9 Ba2 S7 106.60(6) . 2_545 ?
S5 Ba2 S7 52.78(6) . 2_545 ?
S8 Ba2 S7 118.28(6) . 2_545 ?
S4 Ba2 S3 34.28(6) . . ?
S11 Ba2 S3 161.56(6) . . ?
S12 Ba2 S3 58.91(6) . . ?
S6 Ba2 S3 76.52(6) 2 . ?
S9 Ba2 S3 156.04(6) . . ?
S5 Ba2 S3 108.12(6) . . ?
S8 Ba2 S3 85.60(6) . . ?
S7 Ba2 S3 97.29(6) 2_545 . ?
S4 Ba2 Ba3 84.84(5) . 2 ?
S11 Ba2 Ba3 122.95(5) . 2 ?
S12 Ba2 Ba3 48.57(5) . 2 ?
S6 Ba2 Ba3 43.47(4) 2 2 ?
S9 Ba2 Ba3 110.98(5) . 2 ?
S5 Ba2 Ba3 157.80(5) . 2 ?
S8 Ba2 Ba3 99.22(5) . 2 ?
S7 Ba2 Ba3 129.88(5) 2_545 2 ?
S3 Ba2 Ba3 51.33(4) . 2 ?
S12 Ba3 S11 120.94(6) 1_655 4_675 ?
S12 Ba3 S8 96.72(7) 1_655 2_645 ?
S11 Ba3 S8 69.21(6) 4_675 2_645 ?
S12 Ba3 S1 88.81(7) 1_655 4_676 ?
S11 Ba3 S1 138.83(6) 4_675 4_676 ?
S8 Ba3 S1 80.38(6) 2_645 4_676 ?
S12 Ba3 S6 110.59(7) 1_655 . ?
S11 Ba3 S6 76.91(6) 4_675 . ?
S8 Ba3 S6 144.23(6) 2_645 . ?
S1 Ba3 S6 121.44(6) 4_676 . ?
S12 Ba3 S5 68.52(6) 1_655 . ?
S11 Ba3 S5 130.79(6) 4_675 . ?
S8 Ba3 S5 159.04(6) 2_645 . ?
S1 Ba3 S5 84.38(6) 4_676 . ?
S6 Ba3 S5 56.69(6) . . ?
S12 Ba3 S2 65.89(7) 1_655 3_675 ?
S11 Ba3 S2 58.05(6) 4_675 3_675 ?
S8 Ba3 S2 91.82(6) 2_645 3_675 ?
S1 Ba3 S2 152.59(6) 4_676 3_675 ?
S6 Ba3 S2 79.45(6) . 3_675 ?
S5 Ba3 S2 95.19(6) . 3_675 ?
S12 Ba3 S12 162.78(3) 1_655 2_545 ?
S11 Ba3 S12 71.19(6) 4_675 2_545 ?
S8 Ba3 S12 75.50(6) 2_645 2_545 ?
S1 Ba3 S12 74.86(6) 4_676 2_545 ?
S6 Ba3 S12 83.18(6) . 2_545 ?
S5 Ba3 S12 114.23(6) . 2_545 ?
S2 Ba3 S12 128.77(6) 3_675 2_545 ?
S12 Ba3 Ba4 85.49(5) 1_655 1_655 ?
S11 Ba3 Ba4 42.71(5) 4_675 1_655 ?
S8 Ba3 Ba4 46.11(5) 2_645 1_655 ?
S1 Ba3 Ba4 124.73(5) 4_676 1_655 ?
S6 Ba3 Ba4 111.88(5) . 1_655 ?
S5 Ba3 Ba4 141.20(5) . 1_655 ?
S2 Ba3 Ba4 46.79(4) 3_675 1_655 ?
S12 Ba3 Ba4 99.20(4) 2_545 1_655 ?
S12 Ba3 Ba1 107.84(6) 1_655 2_645 ?
S11 Ba3 Ba1 99.00(5) 4_675 2_645 ?
S8 Ba3 Ba1 43.21(4) 2_645 2_645 ?
S1 Ba3 Ba1 41.36(4) 4_676 2_645 ?
S6 Ba3 Ba1 137.15(5) . 2_645 ?
S5 Ba3 Ba1 125.32(5) . 2_645 ?
S2 Ba3 Ba1 134.81(4) 3_675 2_645 ?
S12 Ba3 Ba1 56.02(5) 2_545 2_645 ?
Ba4 Ba3 Ba1 89.16(3) 1_655 2_645 ?
S12 Ba3 Ba2 148.63(5) 1_655 2_545 ?
S11 Ba3 Ba2 74.71(5) 4_675 2_545 ?
S8 Ba3 Ba2 114.61(5) 2_645 2_545 ?
S1 Ba3 Ba2 94.64(4) 4_676 2_545 ?
S6 Ba3 Ba2 42.53(4) . 2_545 ?
S5 Ba3 Ba2 80.78(5) . 2_545 ?
S2 Ba3 Ba2 112.39(5) 3_675 2_545 ?
S12 Ba3 Ba2 41.43(5) 2_545 2_545 ?
Ba4 Ba3 Ba2 116.95(3) 1_655 2_545 ?
Ba1 Ba3 Ba2 94.85(4) 2_645 2_545 ?
S4 Ba4 S11 115.69(6) . 4_575 ?
S4 Ba4 S5 151.71(6) . 4_575 ?
S11 Ba4 S5 77.94(6) 4_575 4_575 ?
S4 Ba4 S3 80.21(7) . 3_575 ?
S11 Ba4 S3 112.87(6) 4_575 3_575 ?
S5 Ba4 S3 71.53(6) 4_575 3_575 ?
S4 Ba4 S1 77.86(6) . . ?
S11 Ba4 S1 160.23(7) 4_575 . ?
S5 Ba4 S1 83.85(6) 4_575 . ?
S3 Ba4 S1 52.94(6) 3_575 . ?
S4 Ba4 S6 68.19(6) . . ?
S11 Ba4 S6 129.87(7) 4_575 . ?
S5 Ba4 S6 123.70(6) 4_575 . ?
S3 Ba4 S6 116.83(6) 3_575 . ?
S1 Ba4 S6 67.38(6) . . ?
S4 Ba4 S8 80.32(7) . 2_545 ?
S11 Ba4 S8 68.18(6) 4_575 2_545 ?
S5 Ba4 S8 127.77(6) 4_575 2_545 ?
S3 Ba4 S8 158.46(6) 3_575 2_545 ?
S1 Ba4 S8 130.52(6) . 2_545 ?
S6 Ba4 S8 63.34(6) . 2_545 ?
S4 Ba4 S2 67.17(6) . 3_575 ?
S11 Ba4 S2 59.40(6) 4_575 3_575 ?
S5 Ba4 S2 104.72(6) 4_575 3_575 ?
S3 Ba4 S2 72.84(6) 3_575 3_575 ?
S1 Ba4 S2 119.32(6) . 3_575 ?
S6 Ba4 S2 131.45(6) . 3_575 ?
S8 Ba4 S2 91.12(6) 2_545 3_575 ?
S4 Ba4 S9 141.43(6) . 2_545 ?
S11 Ba4 S9 84.07(6) 4_575 2_545 ?
S5 Ba4 S9 60.46(6) 4_575 2_545 ?
S3 Ba4 S9 124.28(6) 3_575 2_545 ?
S1 Ba4 S9 93.66(6) . 2_545 ?
S6 Ba4 S9 73.78(6) . 2_545 ?
S8 Ba4 S9 77.13(6) 2_545 2_545 ?
S2 Ba4 S9 143.30(6) 3_575 2_545 ?
S4 Ba4 S10 123.68(6) . 4_675 ?
S11 Ba4 S10 115.55(6) 4_575 4_675 ?
S5 Ba4 S10 61.94(6) 4_575 4_675 ?
S3 Ba4 S10 100.08(6) 3_575 4_675 ?
S1 Ba4 S10 60.61(6) . 4_675 ?
S6 Ba4 S10 61.80(6) . 4_675 ?
S8 Ba4 S10 98.33(6) 2_545 4_675 ?
S2 Ba4 S10 166.60(6) 3_575 4_675 ?
S9 Ba4 S10 33.08(5) 2_545 4_675 ?
S4 Ba4 Ba3 74.78(5) . 1_455 ?
S11 Ba4 Ba3 43.55(5) 4_575 1_455 ?
S5 Ba4 Ba3 121.34(5) 4_575 1_455 ?
S3 Ba4 Ba3 121.05(5) 3_575 1_455 ?
S1 Ba4 Ba3 152.64(4) . 1_455 ?
S6 Ba4 Ba3 101.77(5) . 1_455 ?
S8 Ba4 Ba3 43.86(4) 2_545 1_455 ?
S2 Ba4 Ba3 48.33(4) 3_575 1_455 ?
S9 Ba4 Ba3 107.69(4) 2_545 1_455 ?
S10 Ba4 Ba3 138.12(4) 4_675 1_455 ?
B1 S1 Ba1 82.2(3) . 3_675 ?
B1 S1 Ba3 96.4(4) . 4_575 ?
Ba1 S1 Ba3 95.15(6) 3_675 4_575 ?
B1 S1 Ba4 86.9(3) . . ?
Ba1 S1 Ba4 165.74(8) 3_675 . ?
Ba3 S1 Ba4 95.20(6) 4_575 . ?
B1 S1 Ba1 83.5(4) . . ?
Ba1 S1 Ba1 78.65(6) 3_675 . ?
Ba3 S1 Ba1 173.76(7) 4_575 . ?
Ba4 S1 Ba1 91.03(6) . . ?
B1 S2 Ba1 79.8(3) . 3_675 ?
B1 S2 Ba4 108.3(4) . 3_575 ?
Ba1 S2 Ba4 164.66(8) 3_675 3_575 ?
B1 S2 Ba1 80.7(4) . . ?
Ba1 S2 Ba1 75.95(6) 3_675 . ?
Ba4 S2 Ba1 117.65(7) 3_575 . ?
B1 S2 Ba3 115.3(4) . 3_675 ?
Ba1 S2 Ba3 79.84(6) 3_675 3_675 ?
Ba4 S2 Ba3 84.88(6) 3_575 3_675 ?
Ba1 S2 Ba3 148.00(8) . 3_675 ?
B1 S3 S4 109.9(3) 3_575 . ?
B1 S3 Ba4 89.5(3) 3_575 3_575 ?
S4 S3 Ba4 134.10(12) . 3_575 ?
B1 S3 Ba2 122.7(3) 3_575 . ?
S4 S3 Ba2 57.45(9) . . ?
Ba4 S3 Ba2 142.28(7) 3_575 . ?
S3 S4 Ba4 116.55(12) . . ?
S3 S4 Ba2 88.27(10) . . ?
Ba4 S4 Ba2 141.39(8) . . ?
S3 S4 Ba1 114.35(11) . . ?
Ba4 S4 Ba1 102.79(7) . . ?
Ba2 S4 Ba1 91.59(7) . . ?
B2 S5 Ba4 111.2(3) . 4_676 ?
B2 S5 Ba2 88.5(3) . . ?
Ba4 S5 Ba2 98.26(6) 4_676 . ?
B2 S5 Ba1 83.9(3) . . ?
Ba4 S5 Ba1 164.59(8) 4_676 . ?
Ba2 S5 Ba1 84.37(6) . . ?
B2 S5 Ba3 83.4(3) . . ?
Ba4 S5 Ba3 96.49(7) 4_676 . ?
Ba2 S5 Ba3 164.96(8) . . ?
Ba1 S5 Ba3 82.18(6) . . ?
B2 S6 Ba2 95.2(3) . 2_545 ?
B2 S6 Ba3 84.1(3) . . ?
Ba2 S6 Ba3 93.99(6) 2_545 . ?
B2 S6 Ba4 103.1(3) . . ?
Ba2 S6 Ba4 94.20(6) 2_545 . ?
Ba3 S6 Ba4 168.54(8) . . ?
B2 S6 Ba1 81.5(3) . . ?
Ba2 S6 Ba1 174.51(9) 2_545 . ?
Ba3 S6 Ba1 81.32(5) . . ?
Ba4 S6 Ba1 90.84(6) . . ?
B2 S7 S8 107.6(3) 2 . ?
B2 S7 Ba2 81.0(3) 2 2 ?
S8 S7 Ba2 129.63(11) . 2 ?
B2 S7 Ba1 136.4(3) 2 . ?
S8 S7 Ba1 63.84(9) . . ?
Ba2 S7 Ba1 139.14(7) 2 . ?
S7 S8 Ba1 80.99(10) . . ?
S7 S8 Ba3 102.10(11) . 2_655 ?
Ba1 S8 Ba3 93.53(6) . 2_655 ?
S7 S8 Ba2 92.65(10) . . ?
Ba1 S8 Ba2 83.70(6) . . ?
Ba3 S8 Ba2 164.40(8) 2_655 . ?
S7 S8 Ba4 104.19(10) . 2 ?
Ba1 S8 Ba4 172.97(8) . 2 ?
Ba3 S8 Ba4 90.03(6) 2_655 2 ?
Ba2 S8 Ba4 91.24(6) . 2 ?
S10 S9 S11 106.76(15) 3_576 . ?
S10 S9 Ba2 96.17(12) 3_576 . ?
S11 S9 Ba2 67.28(10) . . ?
S10 S9 Ba4 76.11(10) 3_576 2 ?
S11 S9 Ba4 158.16(13) . 2 ?
Ba2 S9 Ba4 90.95(6) . 2 ?
S9 S10 S12 105.03(15) 3_576 . ?
S9 S10 Ba4 70.81(10) 3_576 4_576 ?
S12 S10 Ba4 129.63(13) . 4_576 ?
S9 S11 Ba2 74.95(10) . . ?
S9 S11 Ba4 92.91(11) . 4_676 ?
Ba2 S11 Ba4 103.69(7) . 4_676 ?
S9 S11 Ba3 101.63(12) . 4_576 ?
Ba2 S11 Ba3 162.33(9) . 4_576 ?
Ba4 S11 Ba3 93.74(7) 4_676 4_576 ?
S10 S12 Ba2 87.84(12) . . ?
S10 S12 Ba3 90.68(11) . 1_455 ?
Ba2 S12 Ba3 116.91(8) . 1_455 ?
S10 S12 Ba3 106.16(11) . 2 ?
Ba2 S12 Ba3 90.00(6) . 2 ?
Ba3 S12 Ba3 149.07(10) 1_455 2 ?
S2 B1 S1 125.1(7) . . ?
S2 B1 S3 126.0(6) . 3_575 ?
S1 B1 S3 108.7(6) . 3_575 ?
S2 B1 Ba1 69.1(3) . 3_675 ?
S1 B1 Ba1 66.0(3) . 3_675 ?
S3 B1 Ba1 148.1(5) 3_575 3_675 ?
S5 B2 S6 120.7(5) . . ?
S5 B2 S7 113.5(6) . 2_545 ?
S6 B2 S7 125.8(6) . 2_545 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.307
