# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_zmz-70-19huang_auto
_database_code_depnum_ccdc_archive 'CCDC 2419693'
loop_
_audit_author_name
_audit_author_address
'Ming-Zhi Zhang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B Ba S4 Sb'
_chemical_formula_sum            'B Ba S4 Sb'
_chemical_formula_weight         398.14
_chemical_melting_point          ?
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'
Ba Ba -0.3244 2.2819 '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'
Sb Sb -0.5866 1.5461 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.6601(12)
_cell_length_b                   6.2154(7)
_cell_length_c                   11.6330(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     698.46(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      3.9980
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    10.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                878
_reflns_number_total             1000
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.078
_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)+(0.0432P)²+3.2811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0845
_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
Ba1 Ba 0.48623(5) 0.250000 0.33094(4) 0.01748(16) Uani 1 2 d S T P . .
Sb1 Sb 0.18906(6) 0.750000 0.45979(4) 0.01669(17) Uani 1 2 d S T P . .
S3 S 0.4268(2) 0.750000 0.40767(17) 0.0176(4) Uani 1 2 d S T P . .
S2 S 0.20683(15) 0.4986(2) 0.62909(12) 0.0176(3) Uani 1 1 d . . . . .
S1 S 0.1700(2) 0.250000 0.39809(18) 0.0214(4) Uani 1 2 d S T P . .
B1 B 0.1918(9) 0.250000 0.5480(7) 0.0127(17) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0187(3) 0.0210(3) 0.0127(3) 0.000 -0.00015(17) 0.000
Sb1 0.0191(3) 0.0162(3) 0.0147(3) 0.000 -0.0012(2) 0.000
S3 0.0190(11) 0.0180(9) 0.0157(10) 0.000 0.0011(7) 0.000
S2 0.0268(8) 0.0123(6) 0.0139(7) -0.0014(5) 0.0025(6) -0.0011(5)
S1 0.0253(12) 0.0271(10) 0.0119(10) 0.000 -0.0010(8) 0.000
B1 0.019(5) 0.008(4) 0.011(4) 0.000 -0.003(3) 0.000

_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 Sb1 3.9706(8) 5_666 ?
Ba1 S3 3.2840(8) . ?
Ba1 S3 3.155(2) 5_666 ?
Ba1 S3 3.2840(8) 1_545 ?
Ba1 S2 3.3814(14) 2_564 ?
Ba1 S2 3.3814(14) 8_655 ?
Ba1 S2 3.3837(15) 3_646 ?
Ba1 S2 3.3837(15) 5_666 ?
Ba1 S1 3.153(2) . ?
Ba1 S1 3.201(2) 6_656 ?
Sb1 S3 2.375(2) . ?
Sb1 S2 2.5199(14) . ?
Sb1 S2 2.5199(15) 7_575 ?
S2 B1 1.816(5) . ?
S1 B1 1.756(9) . ?

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
S3 Ba1 Sb1 36.73(4) 5_666 5_666 ?
S3 Ba1 Sb1 88.37(4) . 5_666 ?
S3 Ba1 Sb1 88.37(4) 1_545 5_666 ?
S3 Ba1 S3 77.56(4) 5_666 . ?
S3 Ba1 S3 77.56(4) 5_666 1_545 ?
S3 Ba1 S3 142.29(7) . 1_545 ?
S3 Ba1 S2 123.57(4) . 3_646 ?
S3 Ba1 S2 144.72(3) 5_666 2_564 ?
S3 Ba1 S2 71.27(4) 1_545 3_646 ?
S3 Ba1 S2 71.27(4) . 5_666 ?
S3 Ba1 S2 121.98(4) 1_545 2_564 ?
S3 Ba1 S2 69.81(4) . 2_564 ?
S3 Ba1 S2 121.98(4) . 8_655 ?
S3 Ba1 S2 123.57(4) 1_545 5_666 ?
S3 Ba1 S2 144.72(3) 5_666 8_655 ?
S3 Ba1 S2 68.54(4) 5_666 5_666 ?
S3 Ba1 S2 69.81(4) 1_545 8_655 ?
S3 Ba1 S2 68.54(4) 5_666 3_646 ?
S3 Ba1 S1 130.87(6) 5_666 6_656 ?
S2 Ba1 Sb1 39.06(3) 3_646 5_666 ?
S2 Ba1 Sb1 149.48(2) 8_655 5_666 ?
S2 Ba1 Sb1 39.06(3) 5_666 5_666 ?
S2 Ba1 Sb1 149.48(2) 2_564 5_666 ?
S2 Ba1 S2 142.39(3) 8_655 5_666 ?
S2 Ba1 S2 55.05(5) 8_655 2_564 ?
S2 Ba1 S2 111.43(4) 8_655 3_646 ?
S2 Ba1 S2 111.43(4) 2_564 5_666 ?
S2 Ba1 S2 55.01(5) 5_666 3_646 ?
S2 Ba1 S2 142.39(3) 2_564 3_646 ?
S1 Ba1 Sb1 94.14(4) 6_656 5_666 ?
S1 Ba1 Sb1 127.84(4) . 5_666 ?
S1 Ba1 S3 91.11(5) . 5_666 ?
S1 Ba1 S3 108.85(3) 6_656 1_545 ?
S1 Ba1 S3 108.85(3) 6_656 . ?
S1 Ba1 S3 76.30(4) . . ?
S1 Ba1 S3 76.30(4) . 1_545 ?
S1 Ba1 S2 68.19(4) 6_656 3_646 ?
S1 Ba1 S2 68.19(4) 6_656 5_666 ?
S1 Ba1 S2 68.76(4) . 2_564 ?
S1 Ba1 S2 144.58(3) . 5_666 ?
S1 Ba1 S2 74.21(4) 6_656 2_564 ?
S1 Ba1 S2 144.58(3) . 3_646 ?
S1 Ba1 S2 68.76(4) . 8_655 ?
S1 Ba1 S2 74.21(4) 6_656 8_655 ?
S1 Ba1 S1 138.02(5) . 6_656 ?
S3 Sb1 Ba1 52.61(5) . 5_666 ?
S3 Sb1 S2 97.68(5) . . ?
S3 Sb1 S2 97.68(5) . 7_575 ?
S2 Sb1 Ba1 57.79(3) . 5_666 ?
S2 Sb1 Ba1 57.79(3) 7_575 5_666 ?
S2 Sb1 S2 76.65(6) . 7_575 ?
Ba1 S3 Ba1 102.44(4) 5_666 . ?
Ba1 S3 Ba1 142.29(7) 1_565 . ?
Ba1 S3 Ba1 102.44(4) 5_666 1_565 ?
Sb1 S3 Ba1 103.80(4) . 1_565 ?
Sb1 S3 Ba1 90.66(6) . 5_666 ?
Sb1 S3 Ba1 103.80(4) . . ?
Ba1 S2 Ba1 100.05(4) 2_565 5_666 ?
Sb1 S2 Ba1 102.63(4) . 2_565 ?
Sb1 S2 Ba1 83.15(4) . 5_666 ?
B1 S2 Ba1 122.3(3) . 5_666 ?
B1 S2 Ba1 135.2(3) . 2_565 ?
B1 S2 Sb1 96.7(2) . . ?
Ba1 S1 Ba1 109.33(6) . 6_556 ?
B1 S1 Ba1 97.5(3) . . ?
B1 S1 Ba1 153.2(3) . 6_556 ?
S2 B1 S2 116.6(5) 7_565 . ?
S1 B1 S2 121.7(2) . . ?
S1 B1 S2 121.7(2) . 7_565 ?

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
Ba1 S2 B1 S2 -67.5(6) 2_565 . . 7_565 ?
Ba1 S2 B1 S2 90.9(5) 5_666 . . 7_565 ?
Ba1 S2 B1 S1 114.7(5) 2_565 . . . ?
Ba1 S2 B1 S1 -86.9(5) 5_666 . . . ?
Ba1 S1 B1 S2 -88.8(5) . . . 7_565 ?
Ba1 S1 B1 S2 88.8(5) . . . . ?
Ba1 S1 B1 S2 -91.2(5) 6_556 . . . ?
Ba1 S1 B1 S2 91.2(5) 6_556 . . 7_565 ?
Sb1 S2 B1 S2 177.0(4) . . . 7_565 ?
Sb1 S2 B1 S1 -0.8(5) . . . . ?

_shelx_res_file                  
;
TITL zmz-70-19huang_auto_a.res in Pnma
    zmz-70-19huang_auto.res
    created by SHELXL-2018/3 at 11:50:39 on 18-Oct-2024
REM Old TITL ZMZ-70-19HUANG_auto in Pna2(1)
REM SHELXT solution in Pnma
REM R1 0.056, Rweak 0.305, Alpha 0.016, Orientation a'=-a, b'=c, c'=b
REM Formula found by SHELXT: B Sb2 S4
CELL 0.71073 9.6601 6.2154 11.633 90 90 90
ZERR 4 0.0012 0.0007 0.0013 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC B Ba S Sb
UNIT 4 4 16 4

L.S. 4 0 0
PLAN  2
SIZE 0.05 0.08 0.3
TEMP 23
CONF
list 4
MORE -1
fmap 2 53
acta
OMIT 7 0 13
OMIT 8 0 1
OMIT 8 4 1
REM <olex2.extras>
REM <HklSrc "%.\\ZMZ-70-19HUANG_auto.hkl">
REM </olex2.extras>

WGHT    0.043200    3.281100
FVAR       0.24173
BA1   2    0.486226    0.250000    0.330943    10.50000    0.01866    0.02104 =
         0.01274    0.00000   -0.00015    0.00000
SB1   4    0.189058    0.750000    0.459789    10.50000    0.01914    0.01620 =
         0.01475    0.00000   -0.00121    0.00000
S3    3    0.426759    0.750000    0.407667    10.50000    0.01902    0.01796 =
         0.01575    0.00000    0.00115    0.00000
S2    3    0.206831    0.498591    0.629090    11.00000    0.02676    0.01229 =
         0.01387   -0.00142    0.00246   -0.00110
S1    3    0.169990    0.250000    0.398085    10.50000    0.02534    0.02705 =
         0.01191    0.00000   -0.00095    0.00000
B1    1    0.191761    0.250000    0.547988    10.50000    0.01949    0.00801 =
         0.01069    0.00000   -0.00293    0.00000
HKLF 4




REM  zmz-70-19huang_auto_a.res in Pnma
REM wR2 = 0.0845, GooF = S = 1.078, Restrained GooF = 1.078 for all data
REM R1 = 0.0342 for 878 Fo > 4sig(Fo) and 0.0430 for all 1000 data
REM 40 parameters refined using 0 restraints

END

WGHT      0.0433      3.2733

REM Highest difference peak  1.985,  deepest hole -1.346,  1-sigma level  0.310
Q1    1   0.3587  0.2500  0.3333  10.50000  0.05    1.99
Q2    1   0.0854  0.7500  0.4589  10.50000  0.05    1.98
;
_shelx_res_checksum              90354
_olex2_submission_special_instructions 'No special instructions were received'
