# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2024552'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Ba(1,5-nds)H2O]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C40 H32 Ba4 O28 S8)'
_chemical_formula_sum            'C10 H8 Ba O7 S2'
_chemical_formula_weight         441.62
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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                   9.8122(13)
_cell_length_b                   22.140(3)
_cell_length_c                   6.0060(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1304.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2250
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8275
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.978
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50    0.50    --    3.70  45.00   0.00   52
  2  ω     53.00  92.00   0.50    0.50    --    3.70  45.00   0.00   78
  3  ω    -47.00 -21.00   0.50    0.50    --    3.70  45.00  60.00   52
  4  ω     64.00  90.00   0.50    0.50    --    3.70  45.00  60.00   52
  5  ω    -81.00 -56.00   0.50    0.50    --    3.70  45.00  90.00   50
  6  ω    -85.00 -18.00   0.50    0.50    --    3.70  45.00   0.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458163000
_diffrn_orient_matrix_UB_12      0.0801644000
_diffrn_orient_matrix_UB_13      0.0117668000
_diffrn_orient_matrix_UB_21      0.0520438000
_diffrn_orient_matrix_UB_22      0.0819080000
_diffrn_orient_matrix_UB_23      -0.0010722000
_diffrn_orient_matrix_UB_31      -0.0198953000
_diffrn_orient_matrix_UB_32      0.0287719000
_diffrn_orient_matrix_UB_33      -0.0298551000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1422
_reflns_number_total             1506
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.087
_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)+(0.0204P)²+0.9382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28049(2) 0.750000 0.58840(3) 0.01701(8) Uani 1 2 d S T P . .
S1 S 0.44430(6) 0.65299(2) 0.07169(9) 0.02112(13) Uani 1 1 d . . . . .
O3 O 0.5860(2) 0.67111(8) 0.0590(4) 0.0486(6) Uani 1 1 d . . . . .
O2 O 0.3738(2) 0.66243(8) -0.1375(4) 0.0514(6) Uani 1 1 d . . . . .
O1W O 0.0952(3) 0.750000 0.9630(5) 0.0383(6) Uani 1 2 d S T P . .
C5 C 0.4941(2) 0.46829(8) 0.0248(3) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.4409(2) 0.57355(8) 0.1239(3) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.3748(3) 0.68029(7) 0.2578(4) 0.0570(6) Uani 1 1 d . . . . .
C2 C 0.3703(2) 0.55428(9) 0.3073(3) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.329459 0.582251 0.401570 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3597(2) 0.49176(10) 0.3534(4) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.311669 0.478890 0.478210 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4190(2) 0.45020(9) 0.2166(3) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.410344 0.409313 0.249167 0.025 Uiso 1 1 calc R . . . .
H1W H 0.105(4) 0.7825(17) 1.041(6) 0.070(12) Uiso 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 O3 2.7344(18) 4_465 ?
Ba1 O3 2.7344(18) 6_556 ?
Ba1 O2 2.7030(18) 1_556 ?
Ba1 O2 2.7030(18) 7_576 ?
Ba1 O1W 3.104(3) 6_657 ?
Ba1 O1W 2.892(3) . ?
Ba1 O1 2.6801(18) . ?
Ba1 O1 2.6801(18) 7_575 ?
S1 O3 1.4490(19) . ?
S1 O2 1.450(2) . ?
S1 C1 1.7868(19) . ?
S1 O1 1.4417(19) . ?
O1W H1W 0.86(4) . ?
O1W H1W 0.86(4) 7_575 ?
C5 C5 1.440(4) 5_665 ?
C5 C1 1.436(3) 5_665 ?
C5 C4 1.425(3) . ?
C1 C2 1.370(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(3) . ?
C4 H4 0.9300 . ?

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
O3 Ba1 O3 79.40(9) 6_556 4_465 ?
O3 Ba1 O1W 131.48(5) 6_556 6_657 ?
O3 Ba1 O1W 79.23(7) 6_556 . ?
O3 Ba1 O1W 131.48(5) 4_465 6_657 ?
O3 Ba1 O1W 79.23(7) 4_465 . ?
O2 Ba1 O3 88.58(7) 7_576 4_465 ?
O2 Ba1 O3 153.08(7) 1_556 4_465 ?
O2 Ba1 O3 88.58(7) 1_556 6_556 ?
O2 Ba1 O3 153.08(7) 7_576 6_556 ?
O2 Ba1 O2 91.66(9) 7_576 1_556 ?
O2 Ba1 O1W 73.96(6) 1_556 6_657 ?
O2 Ba1 O1W 73.96(6) 7_576 6_657 ?
O2 Ba1 O1W 74.88(7) 1_556 . ?
O2 Ba1 O1W 74.88(7) 7_576 . ?
O1W Ba1 O1W 134.65(5) . 6_657 ?
O1 Ba1 O3 68.49(7) 7_575 4_465 ?
O1 Ba1 O3 111.66(7) 7_575 6_556 ?
O1 Ba1 O3 111.66(7) . 4_465 ?
O1 Ba1 O3 68.49(7) . 6_556 ?
O1 Ba1 O2 138.36(8) 7_575 1_556 ?
O1 Ba1 O2 138.36(8) . 7_576 ?
O1 Ba1 O2 85.48(7) 7_575 7_576 ?
O1 Ba1 O2 85.48(7) . 1_556 ?
O1 Ba1 O1W 65.33(7) 7_575 6_657 ?
O1 Ba1 O1W 142.51(5) 7_575 . ?
O1 Ba1 O1W 65.33(7) . 6_657 ?
O1 Ba1 O1W 142.51(5) . . ?
O1 Ba1 O1 70.32(8) 7_575 . ?
O3 S1 O2 111.88(14) . . ?
O3 S1 C1 107.42(10) . . ?
O2 S1 C1 106.56(10) . . ?
O1 S1 O3 112.23(14) . . ?
O1 S1 O2 112.69(15) . . ?
O1 S1 C1 105.54(10) . . ?
S1 O3 Ba1 149.71(12) . 6_656 ?
S1 O2 Ba1 142.45(11) . 1_554 ?
Ba1 O1W Ba1 123.24(10) . 6_557 ?
Ba1 O1W H1W 100(3) 6_557 7_575 ?
Ba1 O1W H1W 110(3) . . ?
Ba1 O1W H1W 100(3) 6_557 . ?
Ba1 O1W H1W 110(3) . 7_575 ?
H1W O1W H1W 113(5) . 7_575 ?
C1 C5 C5 117.6(2) 5_665 5_665 ?
C4 C5 C5 118.9(2) . 5_665 ?
C4 C5 C1 123.44(17) . 5_665 ?
C5 C1 S1 121.17(15) 5_665 . ?
C2 C1 S1 117.20(15) . . ?
C2 C1 C5 121.59(17) . 5_665 ?
S1 O1 Ba1 168.25(12) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.96(19) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(19) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.19(18) . . ?
C3 C4 H4 119.4 . . ?

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
S1 C1 C2 C3 177.73(17) . . . . ?
O3 S1 O2 Ba1 -69.2(3) . . . 1_554 ?
O3 S1 C1 C5 -57.8(2) . . . 5_665 ?
O3 S1 C1 C2 124.19(18) . . . . ?
O3 S1 O1 Ba1 32.3(8) . . . . ?
O2 S1 O3 Ba1 39.5(3) . . . 6_656 ?
O2 S1 C1 C5 62.3(2) . . . 5_665 ?
O2 S1 C1 C2 -115.76(19) . . . . ?
O2 S1 O1 Ba1 -95.1(8) . . . . ?
C5 C5 C4 C3 -0.5(4) 5_665 . . . ?
C5 C1 C2 C3 -0.3(3) 5_665 . . . ?
C1 S1 O3 Ba1 156.1(2) . . . 6_656 ?
C1 S1 O2 Ba1 173.7(2) . . . 1_554 ?
C1 S1 O1 Ba1 149.0(8) . . . . ?
C1 C5 C4 C3 179.7(2) 5_665 . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
O1 S1 O3 Ba1 -88.3(3) . . . 6_656 ?
O1 S1 O2 Ba1 58.4(3) . . . 1_554 ?
O1 S1 C1 C5 -177.68(19) . . . 5_665 ?
O1 S1 C1 C2 4.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2024554'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Ba(2,7-nds)(H2O)2]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Ba O8 S2'
_chemical_formula_sum            'C10 H10 Ba O8 S2'
_chemical_formula_weight         459.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.269(3)
_cell_length_b                   19.337(5)
_cell_length_c                   5.3625(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1375.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13774
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2928
_reflns_number_total             3107
_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(15)
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0136
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+0.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0349
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(15)
 0.022(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C9(H9), C7(H7), C10(H10), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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 0.99021(2) 0.36355(2) 1.08913(10) 0.02430(6) Uani 1 1 d . . . . .
S1 S 0.85109(4) 0.48049(3) 0.5869(2) 0.02158(13) Uani 1 1 d . . . . .
S2 S 0.35166(4) 0.25459(3) 0.5758(2) 0.02139(14) Uani 1 1 d . . . . .
O1 O 0.86655(16) 0.43526(12) 0.7991(5) 0.0334(5) Uani 1 1 d . . . . .
O5 O 0.25072(14) 0.28260(12) 0.6115(8) 0.0457(6) Uani 1 1 d . . . . .
O3 O 0.84107(16) 0.55283(10) 0.6595(4) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.3531(2) 0.20182(12) 0.3857(5) 0.0403(6) Uani 1 1 d . . . . .
C4 C 0.51898(18) 0.33695(15) 0.5643(11) 0.0228(7) Uani 1 1 d . . . . .
H4 H 0.539260 0.313930 0.708081 0.027 Uiso 1 1 calc R . . . .
C2 C 0.67656(18) 0.40600(13) 0.5614(8) 0.0213(6) Uani 1 1 d . . . . .
H2 H 0.698784 0.383848 0.705158 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6142(2) 0.47230(14) 0.1268(6) 0.0220(7) Uani 1 1 d . . . . .
H9 H 0.594073 0.494443 -0.018849 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4550(2) 0.40516(14) 0.1300(7) 0.0251(8) Uani 1 1 d . . . . .
H7 H 0.433585 0.427121 -0.014958 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7041(2) 0.48929(16) 0.2312(6) 0.0254(6) Uani 1 1 d . . . . .
H10 H 0.745142 0.522468 0.157218 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4278(2) 0.32206(14) 0.4566(6) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.5824(2) 0.38795(15) 0.4542(6) 0.0197(6) Uani 1 1 d . . . . .
C8 C 0.5505(2) 0.42198(15) 0.2335(6) 0.0217(6) Uani 1 1 d . . . . .
C6 C 0.3943(2) 0.35733(15) 0.2405(6) 0.0257(7) Uani 1 1 d . . . . .
H6 H 0.331072 0.347828 0.174083 0.031 Uiso 1 1 calc R . . . .
O2 O 0.92682(15) 0.47272(12) 0.3930(4) 0.0341(5) Uani 1 1 d . . . . .
C1 C 0.7346(2) 0.45615(14) 0.4524(5) 0.0206(6) Uani 1 1 d . . . . .
O4 O 0.39613(18) 0.23258(13) 0.8079(5) 0.0361(6) Uani 1 1 d . . . . .
O2W O 1.08438(15) 0.37014(10) 0.6031(8) 0.0326(5) Uani 1 1 d . . . . .
H2WA H 1.090904 0.413829 0.607259 0.049 Uiso 1 1 d G . . . .
H2WB H 1.144230 0.354807 0.615273 0.049 Uiso 1 1 d G . . . .
O1W O 1.14616(15) 0.26588(11) 1.0849(8) 0.0435(5) Uani 1 1 d . . . . .
H1WA H 1.173653 0.262909 0.933241 0.065 Uiso 1 1 d GR . . . .
H1WB H 1.122705 0.223136 1.110662 0.065 Uiso 1 1 d GR . . . .


_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 S1 3.6783(9) 2_765 ?
Ba1 O1 2.652(2) . ?
Ba1 O3 2.787(2) 2_765 ?
Ba1 O6 2.727(3) 3_556 ?
Ba1 O2 2.796(2) 1_556 ?
Ba1 O4 2.700(2) 3 ?
Ba1 O2W 3.029(4) 1_556 ?
Ba1 O2W 2.893(4) . ?
Ba1 O1W 2.802(2) . ?
S1 O1 1.450(3) . ?
S1 O3 1.458(2) . ?
S1 O2 1.454(2) . ?
S1 C1 1.770(3) . ?
S2 O5 1.457(2) . ?
S2 O6 1.443(3) . ?
S2 C5 1.770(3) . ?
S2 O4 1.442(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C4 C3 1.425(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(4) . ?
C2 C1 1.369(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(4) . ?
C9 C8 1.410(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.422(4) . ?
C7 C6 1.361(4) . ?
C10 H10 0.9300 . ?
C10 C1 1.408(4) . ?
C5 C6 1.416(4) . ?
C3 C8 1.419(4) . ?
C6 H6 0.9300 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8502 . ?
O1W H1WA 0.8934 . ?
O1W H1WB 0.8939 . ?

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
O1 Ba1 S1 85.62(5) . 2_765 ?
O1 Ba1 O3 105.84(7) . 2_765 ?
O1 Ba1 O6 99.87(8) . 3_556 ?
O1 Ba1 O2 76.16(7) . 1_556 ?
O1 Ba1 O4 75.31(8) . 3 ?
O1 Ba1 O2W 140.07(7) . 1_556 ?
O1 Ba1 O2W 73.50(7) . . ?
O1 Ba1 O1W 143.58(11) . . ?
O3 Ba1 S1 20.76(4) 2_765 2_765 ?
O3 Ba1 O2 74.02(6) 2_765 1_556 ?
O3 Ba1 O2W 75.49(7) 2_765 . ?
O3 Ba1 O2W 61.38(7) 2_765 1_556 ?
O3 Ba1 O1W 78.40(7) 2_765 . ?
O6 Ba1 S1 139.81(6) 3_556 2_765 ?
O6 Ba1 O3 136.54(8) 3_556 2_765 ?
O6 Ba1 O2 79.01(7) 3_556 1_556 ?
O6 Ba1 O2W 146.49(7) 3_556 . ?
O6 Ba1 O2W 76.36(8) 3_556 1_556 ?
O6 Ba1 O1W 100.66(9) 3_556 . ?
O2 Ba1 S1 63.58(5) 1_556 2_765 ?
O2 Ba1 O2W 64.03(7) 1_556 1_556 ?
O2 Ba1 O2W 128.44(6) 1_556 . ?
O2 Ba1 O1W 137.37(9) 1_556 . ?
O4 Ba1 S1 145.85(6) 3 2_765 ?
O4 Ba1 O3 147.83(8) 3 2_765 ?
O4 Ba1 O6 72.42(8) 3 3_556 ?
O4 Ba1 O2 134.93(7) 3 1_556 ?
O4 Ba1 O2W 136.72(7) 3 1_556 ?
O4 Ba1 O2W 74.15(8) 3 . ?
O4 Ba1 O1W 82.69(8) 3 . ?
O2W Ba1 S1 73.37(5) . 2_765 ?
O2W Ba1 S1 74.47(5) 1_556 2_765 ?
O2W Ba1 O2W 129.77(7) . 1_556 ?
O1W Ba1 S1 97.46(5) . 2_765 ?
O1W Ba1 O2W 72.75(10) . . ?
O1W Ba1 O2W 74.39(10) . 1_556 ?
O1 S1 Ba1 114.27(10) . 2_764 ?
O1 S1 O3 112.47(16) . . ?
O1 S1 O2 113.66(14) . . ?
O1 S1 C1 106.44(13) . . ?
O3 S1 Ba1 42.67(9) . 2_764 ?
O3 S1 C1 106.52(13) . . ?
O2 S1 Ba1 72.02(9) . 2_764 ?
O2 S1 O3 110.67(14) . . ?
O2 S1 C1 106.55(14) . . ?
C1 S1 Ba1 136.01(10) . 2_764 ?
O5 S2 C5 107.33(14) . . ?
O6 S2 O5 111.6(2) . . ?
O6 S2 C5 104.99(15) . . ?
O4 S2 O5 111.9(2) . . ?
O4 S2 O6 113.34(15) . . ?
O4 S2 C5 107.22(14) . . ?
S1 O1 Ba1 149.67(13) . . ?
S1 O3 Ba1 116.57(12) . 2_764 ?
S2 O6 Ba1 138.47(15) . 3_454 ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C1 119.3(3) . . ?
C1 C10 H10 120.4 . . ?
C4 C5 S2 120.4(3) . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 S2 118.2(2) . . ?
C2 C3 C4 121.5(3) . . ?
C8 C3 C4 119.4(3) . . ?
C8 C3 C2 119.1(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 C3 118.7(3) . . ?
C3 C8 C7 119.0(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
S1 O2 Ba1 134.64(13) . 1_554 ?
C2 C1 S1 120.4(2) . . ?
C2 C1 C10 121.4(3) . . ?
C10 C1 S1 118.2(2) . . ?
S2 O4 Ba1 151.01(15) . 3_455 ?
Ba1 O2W Ba1 129.77(7) . 1_554 ?
Ba1 O2W H2WA 93.7 . . ?
Ba1 O2W H2WA 96.2 1_554 . ?
Ba1 O2W H2WB 108.6 . . ?
Ba1 O2W H2WB 116.1 1_554 . ?
H2WA O2W H2WB 104.5 . . ?
Ba1 O1W H1WA 110.6 . . ?
Ba1 O1W H1WB 111.4 . . ?
H1WA O1W H1WB 102.9 . . ?

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 S1 O1 Ba1 -52.2(3) 2_764 . . . ?
Ba1 S1 O2 Ba1 169.57(19) 2_764 . . 1_554 ?
Ba1 S1 C1 C2 -153.77(19) 2_764 . . . ?
Ba1 S1 C1 C10 26.7(3) 2_764 . . . ?
S2 C5 C6 C7 -174.0(2) . . . . ?
O1 S1 O3 Ba1 101.99(14) . . . 2_764 ?
O1 S1 O2 Ba1 60.3(2) . . . 1_554 ?
O1 S1 C1 C2 3.6(3) . . . . ?
O1 S1 C1 C10 -176.0(2) . . . . ?
O5 S2 O6 Ba1 162.1(2) . . . 3_454 ?
O5 S2 C5 C4 129.8(3) . . . . ?
O5 S2 C5 C6 -53.5(3) . . . . ?
O5 S2 O4 Ba1 128.8(3) . . . 3_455 ?
O3 S1 O1 Ba1 -98.8(3) . . . . ?
O3 S1 O2 Ba1 -171.99(16) . . . 1_554 ?
O3 S1 C1 C2 -116.6(3) . . . . ?
O3 S1 C1 C10 63.8(3) . . . . ?
O6 S2 C5 C4 -111.4(3) . . . . ?
O6 S2 C5 C6 65.3(3) . . . . ?
O6 S2 O4 Ba1 1.6(4) . . . 3_455 ?
C4 C5 C6 C7 2.6(5) . . . . ?
C4 C3 C8 C9 -180.0(3) . . . . ?
C4 C3 C8 C7 1.1(4) . . . . ?
C2 C3 C8 C9 0.5(4) . . . . ?
C2 C3 C8 C7 -178.3(3) . . . . ?
C9 C10 C1 S1 -178.9(2) . . . . ?
C9 C10 C1 C2 1.6(4) . . . . ?
C10 C9 C8 C7 178.2(3) . . . . ?
C10 C9 C8 C3 -0.7(4) . . . . ?
C5 S2 O6 Ba1 46.2(2) . . . 3_454 ?
C5 S2 O4 Ba1 -113.8(3) . . . 3_455 ?
C5 C4 C3 C2 178.8(3) . . . . ?
C5 C4 C3 C8 -0.6(5) . . . . ?
C3 C4 C5 S2 175.3(2) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C2 C1 S1 178.8(2) . . . . ?
C3 C2 C1 C10 -1.7(4) . . . . ?
C8 C9 C10 C1 -0.3(4) . . . . ?
C8 C7 C6 C5 -2.1(5) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
O2 S1 O1 Ba1 27.9(3) . . . . ?
O2 S1 O3 Ba1 -26.35(18) . . . 2_764 ?
O2 S1 C1 C2 125.2(2) . . . . ?
O2 S1 C1 C10 -54.3(3) . . . . ?
C1 S1 O1 Ba1 144.9(3) . . . . ?
C1 S1 O3 Ba1 -141.78(13) . . . 2_764 ?
C1 S1 O2 Ba1 -56.6(2) . . . 1_554 ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C8 0.6(4) . . . . ?
O4 S2 O6 Ba1 -70.5(3) . . . 3_454 ?
O4 S2 C5 C4 9.4(3) . . . . ?
O4 S2 C5 C6 -173.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(15)
2 0.022(15)

####################################################################### 
# 
# 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 2024553'
loop_
_audit_author_name
_audit_author_address
'Lu Jian'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            '[Ba(1,6-nds)H2O]n'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Ba O7 S2'
_chemical_formula_sum            'C10 H8 Ba O7 S2'
_chemical_formula_weight         441.62
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.0434(11)
_cell_length_b                   11.1624(9)
_cell_length_c                   22.5016(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2522.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6650
_cell_measurement_theta_min      3.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17456
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  93.00   0.50    1.33    --    3.70  45.00   0.00   82
  2  ω    -83.00 -41.00   0.50    1.33    --    3.70  45.00 120.00   84
  3  ω    -37.00 -11.00   0.50    1.33    --    3.70  45.00  60.00   52
  4  ω     30.00  55.00   0.50    1.33    --    3.70  45.00  60.00   50
  5  ω    -55.00 -30.00   0.50    1.33    --    3.70  45.00  90.00   50
  6  ω    -85.00 -20.00   0.50    1.33    --    3.70  45.00   0.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0367044000
_diffrn_orient_matrix_UB_12      -0.0295189000
_diffrn_orient_matrix_UB_13      -0.0225414000
_diffrn_orient_matrix_UB_21      -0.0561729000
_diffrn_orient_matrix_UB_22      0.0023411000
_diffrn_orient_matrix_UB_23      -0.0191139000
_diffrn_orient_matrix_UB_31      0.0216781000
_diffrn_orient_matrix_UB_32      0.0562603000
_diffrn_orient_matrix_UB_33      -0.0110527000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2601
_reflns_number_total             2862
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00089(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.058
_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)+(0.0174P)²+5.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C4(H4), C5(H5), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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 0.40835(2) 0.29571(2) 0.48501(2) 0.01843(7) Uani 1 1 d . . . . .
S1 S 0.29347(7) 0.57504(6) 0.59266(3) 0.01806(14) Uani 1 1 d . . . . .
S2 S 0.20708(7) 0.41880(6) 0.90102(3) 0.01997(14) Uani 1 1 d . . . . .
O5 O 0.3447(2) 0.3771(2) 0.89924(9) 0.0326(5) Uani 1 1 d . . . . .
O4 O 0.2004(3) 0.5478(2) 0.90638(10) 0.0396(6) Uani 1 1 d . . . . .
O3 O 0.3913(3) 0.6679(3) 0.60028(10) 0.0504(7) Uani 1 1 d . . . . .
O6 O 0.1350(3) 0.3530(3) 0.94705(9) 0.0473(7) Uani 1 1 d . . . . .
O2 O 0.1712(2) 0.6179(3) 0.56560(10) 0.0474(7) Uani 1 1 d . . . . .
O1 O 0.3480(4) 0.4742(2) 0.56077(10) 0.0613(9) Uani 1 1 d . . . . .
O1W O 0.5997(3) 0.1155(3) 0.50239(13) 0.0453(7) Uani 1 1 d . . . . .
C1 C 0.2477(3) 0.5203(2) 0.66414(10) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.1300(3) 0.3811(2) 0.83222(11) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.1728(3) 0.4328(2) 0.77681(11) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.1431(3) 0.4417(2) 0.66834(11) 0.0200(5) Uani 1 1 d . . . . .
H2 H 0.097673 0.418442 0.634224 0.024 Uiso 1 1 calc R . . . .
C6 C 0.0276(3) 0.2997(3) 0.83390(12) 0.0256(6) Uani 1 1 d . . . . .
H6 H 0.002662 0.266103 0.870051 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3176(3) 0.5568(2) 0.71542(11) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.389539 0.608820 0.711955 0.024 Uiso 1 1 calc R . . . .
C4 C -0.0031(3) 0.3132(2) 0.72835(12) 0.0211(5) Uani 1 1 d . . . . .
H4 H -0.048625 0.290978 0.694090 0.025 Uiso 1 1 calc R . . . .
C3 C 0.1039(3) 0.3956(2) 0.72435(11) 0.0174(5) Uani 1 1 d . . . . .
C5 C -0.0402(3) 0.2661(3) 0.78168(13) 0.0248(6) Uani 1 1 d . . . . .
H5 H -0.110238 0.211812 0.783627 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2799(3) 0.5156(2) 0.77051(11) 0.0196(5) Uani 1 1 d . . . . .
H9 H 0.324803 0.542286 0.804144 0.023 Uiso 1 1 calc R . . . .
H1WA H 0.603(4) 0.101(4) 0.538(2) 0.062(15) Uiso 1 1 d . . . . .
H1WB H 0.616(6) 0.059(6) 0.477(3) 0.09(2) Uiso 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 S2 3.6595(7) 7_565 ?
Ba1 O5 2.802(2) 7_565 ?
Ba1 O4 2.716(2) 2_564 ?
Ba1 O3 2.810(2) 5_666 ?
Ba1 O6 2.816(2) 6_657 ?
Ba1 O6 3.320(3) 7_565 ?
Ba1 O2 2.805(2) 8_655 ?
Ba1 O1 2.691(2) . ?
Ba1 O1W 3.267(3) 4_456 ?
Ba1 O1W 2.809(3) . ?
S1 O3 1.439(2) . ?
S1 O2 1.452(2) . ?
S1 O1 1.443(2) . ?
S1 C1 1.781(2) . ?
S2 O5 1.459(2) . ?
S2 O4 1.446(2) . ?
S2 O6 1.461(2) . ?
S2 C7 1.781(3) . ?
O1W H1WA 0.81(5) . ?
O1W H1WB 0.86(6) . ?
C1 C2 1.372(4) . ?
C1 C10 1.411(4) . ?
C7 C8 1.440(3) . ?
C7 C6 1.373(4) . ?
C8 C3 1.430(3) . ?
C8 C9 1.425(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.417(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.408(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.418(4) . ?
C4 C5 1.362(4) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?

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
O5 Ba1 S2 21.25(5) 7_565 7_565 ?
O5 Ba1 O3 78.02(7) 7_565 5_666 ?
O5 Ba1 O6 44.76(6) 7_565 7_565 ?
O5 Ba1 O6 135.63(8) 7_565 6_657 ?
O5 Ba1 O2 83.87(7) 7_565 8_655 ?
O5 Ba1 O1W 76.06(8) 7_565 . ?
O5 Ba1 O1W 92.99(7) 7_565 4_456 ?
O4 Ba1 S2 82.08(6) 2_564 7_565 ?
O4 Ba1 O5 84.39(7) 2_564 7_565 ?
O4 Ba1 O3 75.54(8) 2_564 5_666 ?
O4 Ba1 O6 79.72(7) 2_564 7_565 ?
O4 Ba1 O6 122.19(8) 2_564 6_657 ?
O4 Ba1 O2 139.62(8) 2_564 8_655 ?
O4 Ba1 O1W 145.74(8) 2_564 . ?
O4 Ba1 O1W 58.64(7) 2_564 4_456 ?
O3 Ba1 S2 97.90(5) 5_666 7_565 ?
O3 Ba1 O6 119.25(6) 5_666 7_565 ?
O3 Ba1 O6 76.06(7) 5_666 6_657 ?
O3 Ba1 O1W 134.03(8) 5_666 4_456 ?
O6 Ba1 S2 151.13(6) 6_657 7_565 ?
O6 Ba1 S2 23.53(4) 7_565 7_565 ?
O6 Ba1 O6 157.190(15) 6_657 7_565 ?
O6 Ba1 O1W 130.62(8) 6_657 4_456 ?
O2 Ba1 S2 73.35(6) 8_655 7_565 ?
O2 Ba1 O3 138.40(9) 8_655 5_666 ?
O2 Ba1 O6 92.30(7) 8_655 6_657 ?
O2 Ba1 O6 64.96(7) 8_655 7_565 ?
O2 Ba1 O1W 66.30(8) 8_655 . ?
O2 Ba1 O1W 83.58(7) 8_655 4_456 ?
O1 Ba1 S2 133.40(8) . 7_565 ?
O1 Ba1 O5 153.42(9) . 7_565 ?
O1 Ba1 O4 81.13(7) . 2_564 ?
O1 Ba1 O3 119.14(9) . 5_666 ?
O1 Ba1 O6 70.73(10) . 6_657 ?
O1 Ba1 O6 110.30(9) . 7_565 ?
O1 Ba1 O2 92.87(8) . 8_655 ?
O1 Ba1 O1W 126.58(9) . . ?
O1 Ba1 O1W 60.44(10) . 4_456 ?
O1W Ba1 S2 88.92(7) . 7_565 ?
O1W Ba1 S2 73.69(5) 4_456 7_565 ?
O1W Ba1 O3 73.07(9) . 5_666 ?
O1W Ba1 O6 62.24(9) . 6_657 ?
O1W Ba1 O6 52.37(7) 4_456 7_565 ?
O1W Ba1 O6 104.07(8) . 7_565 ?
O1W Ba1 O1W 148.67(6) . 4_456 ?
O3 S1 O2 112.95(17) . . ?
O3 S1 O1 111.25(19) . . ?
O3 S1 C1 108.42(13) . . ?
O2 S1 C1 105.87(13) . . ?
O1 S1 O2 111.69(18) . . ?
O1 S1 C1 106.23(13) . . ?
O5 S2 Ba1 44.11(9) . 7_566 ?
O5 S2 O6 109.16(15) . . ?
O5 S2 C7 108.21(12) . . ?
O4 S2 Ba1 129.33(10) . 7_566 ?
O4 S2 O5 111.34(15) . . ?
O4 S2 O6 114.71(16) . . ?
O4 S2 C7 106.71(13) . . ?
O6 S2 Ba1 65.10(12) . 7_566 ?
O6 S2 C7 106.37(13) . . ?
C7 S2 Ba1 122.30(9) . 7_566 ?
S2 O5 Ba1 114.65(12) . 7_566 ?
S2 O4 Ba1 135.50(15) . 2_565 ?
S1 O3 Ba1 120.78(14) . 5_666 ?
Ba1 O6 Ba1 114.53(8) 6_557 7_566 ?
S2 O6 Ba1 154.08(17) . 6_557 ?
S2 O6 Ba1 91.37(12) . 7_566 ?
S1 O2 Ba1 138.21(14) . 8_665 ?
S1 O1 Ba1 168.0(2) . . ?
Ba1 O1W Ba1 116.34(10) . 4_556 ?
Ba1 O1W H1WA 108(3) . . ?
Ba1 O1W H1WA 87(3) 4_556 . ?
Ba1 O1W H1WB 96(4) 4_556 . ?
Ba1 O1W H1WB 124(4) . . ?
H1WA O1W H1WB 119(5) . . ?
C2 C1 S1 118.65(19) . . ?
C2 C1 C10 120.6(2) . . ?
C10 C1 S1 120.7(2) . . ?
C8 C7 S2 121.9(2) . . ?
C6 C7 S2 117.26(19) . . ?
C6 C7 C8 120.9(2) . . ?
C3 C8 C7 117.0(2) . . ?
C9 C8 C7 124.9(2) . . ?
C9 C8 C3 118.1(2) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C10 H10 119.9 . . ?
C9 C10 C1 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C2 C3 C8 119.7(2) . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 C8 120.2(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?

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 O4 Ba1 -74.5(2) 7_566 . . 2_565 ?
Ba1 S2 O6 Ba1 177.9(4) 7_566 . . 6_557 ?
Ba1 S2 C7 C8 -111.4(2) 7_566 . . . ?
Ba1 S2 C7 C6 68.2(2) 7_566 . . . ?
S1 C1 C2 C3 179.7(2) . . . . ?
S1 C1 C10 C9 178.8(2) . . . . ?
S2 C7 C8 C3 179.81(19) . . . . ?
S2 C7 C8 C9 1.1(4) . . . . ?
S2 C7 C6 C5 179.1(2) . . . . ?
O5 S2 O4 Ba1 -121.88(19) . . . 2_565 ?
O5 S2 O6 Ba1 1.99(13) . . . 7_566 ?
O5 S2 O6 Ba1 179.9(3) . . . 6_557 ?
O5 S2 C7 C8 -64.7(3) . . . . ?
O5 S2 C7 C6 114.9(2) . . . . ?
O4 S2 O5 Ba1 125.07(13) . . . 7_566 ?
O4 S2 O6 Ba1 -123.75(13) . . . 7_566 ?
O4 S2 O6 Ba1 54.2(4) . . . 6_557 ?
O4 S2 C7 C8 55.2(3) . . . . ?
O4 S2 C7 C6 -125.2(2) . . . . ?
O3 S1 O2 Ba1 30.4(3) . . . 8_665 ?
O3 S1 O1 Ba1 -121.2(9) . . . . ?
O3 S1 C1 C2 171.8(2) . . . . ?
O3 S1 C1 C10 -8.4(3) . . . . ?
O6 S2 O5 Ba1 -2.59(17) . . . 7_566 ?
O6 S2 O4 Ba1 2.7(3) . . . 2_565 ?
O6 S2 C7 C8 178.1(2) . . . . ?
O6 S2 C7 C6 -2.3(3) . . . . ?
O2 S1 O3 Ba1 -95.23(19) . . . 5_666 ?
O2 S1 O1 Ba1 6.0(10) . . . . ?
O2 S1 C1 C2 50.4(3) . . . . ?
O2 S1 C1 C10 -129.8(2) . . . . ?
O1 S1 O3 Ba1 31.3(2) . . . 5_666 ?
O1 S1 O2 Ba1 -95.9(3) . . . 8_665 ?
O1 S1 C1 C2 -68.5(3) . . . . ?
O1 S1 C1 C10 111.3(3) . . . . ?
C1 S1 O3 Ba1 147.77(14) . . . 5_666 ?
C1 S1 O2 Ba1 148.9(2) . . . 8_665 ?
C1 S1 O1 Ba1 121.0(9) . . . . ?
C1 C2 C3 C8 0.8(4) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C1 C10 C9 C8 2.1(4) . . . . ?
C7 S2 O5 Ba1 -117.96(12) . . . 7_566 ?
C7 S2 O4 Ba1 120.24(18) . . . 2_565 ?
C7 S2 O6 Ba1 -63.5(4) . . . 6_557 ?
C7 S2 O6 Ba1 118.54(10) . . . 7_566 ?
C7 C8 C3 C2 -178.9(2) . . . . ?
C7 C8 C3 C4 1.2(4) . . . . ?
C7 C8 C9 C10 177.3(3) . . . . ?
C7 C6 C5 C4 1.1(5) . . . . ?
C8 C7 C6 C5 -1.3(4) . . . . ?
C2 C1 C10 C9 -1.4(4) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C10 C1 C2 C3 -0.1(4) . . . . ?
C3 C8 C9 C10 -1.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C5 C4 C3 C8 -1.5(4) . . . . ?
C5 C4 C3 C2 178.6(3) . . . . ?
C9 C8 C3 C2 -0.1(4) . . . . ?
C9 C8 C3 C4 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.759
