# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_sy
_database_code_depnum_ccdc_archive 'CCDC 2523636'
loop_
_audit_author_name
_audit_author_address
'baoyi li'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2026-01-17 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_audit_creation_date             2026-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            {[Ba(H2L)(H2O)2.5]
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Ba N3 O10.5, H2 O'
_chemical_formula_sum            'C18 H16 Ba N3 O11.50'
_chemical_formula_weight         595.68
_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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.6600(5)
_cell_length_b                   13.5527(4)
_cell_length_c                   15.8810(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.631(2)
_cell_angle_gamma                90
_cell_volume                     3980.63(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12964
_cell_measurement_temperature    299.83(10)
_cell_measurement_theta_max      29.2260
_cell_measurement_theta_min      1.8570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.315
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  56.00   0.50    0.69    --   10.29 -99.00 150.00  120
  2  ω     13.00  48.00   0.50    0.69    --   10.29-117.00  36.00   70
  3  ω     52.00  77.00   0.50    0.69    --   10.29-161.00-114.00   50
  4  ω    -65.00  30.00   0.50    0.69    --   10.29 -57.00 -60.00  190
  5  ω    -64.00   7.00   0.50    0.69    --   10.29 -19.00-180.00  142
  6  ω    -10.00  25.00   0.50    0.69    --  -11.46 -99.00-150.00   70
  7  ω    -91.00 -66.00   0.50    0.69    --  -11.46 161.00 -84.00   50
  8  ω    -67.00 -42.00   0.50    0.69    --  -11.46 117.00 124.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_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                3849
_reflns_number_total             4435
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+8.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O7-H7
 0.82 with sigma of 0.02
 Ba1-H3WA \\sim Ba1-H3WB
 with sigma of 0.02
 Ba2-H1WA \\sim Ba2-H1WB
 with sigma of 0.02
2. Others
 Sof(O4X)=Sof(H4XA)=Sof(H4XB)=1-FVAR(1)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
 Fixed Sof: H3WA(0.5) H3WB(0.5)
3.a Free rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB), O4X(H4XA,H4XB)
3.b Rotating group:
 O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C17(H17), C3(H3), C12(H12), C15(H15), C8(H8), C6(H6)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ba2 Ba 0.250000 0.27710(2) 0.500000 0.02379(9) Uani 1 2 d DS T P . .
Ba1 Ba 0.250000 0.57065(2) 0.000000 0.02532(10) Uani 1 2 d DS T P . .
O3 O 0.28263(13) 0.39633(17) 0.09454(14) 0.0255(5) Uani 1 1 d . . . . .
O6 O 0.62125(14) 0.3680(2) 0.90014(15) 0.0377(6) Uani 1 1 d . . . . .
O7 O 0.35510(14) 0.3739(2) 0.78146(15) 0.0350(6) Uani 1 1 d D . . . .
O8 O 0.32753(13) 0.3367(2) 0.64527(15) 0.0374(7) Uani 1 1 d . . . . .
N3 N 0.50100(15) 0.3710(2) 0.44459(16) 0.0230(6) Uani 1 1 d . . . . .
O4 O 0.27938(15) 0.3850(2) 0.23377(17) 0.0423(8) Uani 1 1 d . . . . .
O2 O 0.62312(15) 0.4139(3) 0.08427(17) 0.0461(8) Uani 1 1 d . . . . .
O5 O 0.70173(15) 0.3740(3) 0.81351(17) 0.0464(8) Uani 1 1 d . . . . .
O1 O 0.52380(15) 0.3830(2) -0.00530(16) 0.0420(7) Uani 1 1 d . . . . .
H1 H 0.552494 0.382231 -0.040186 0.063 Uiso 1 1 calc R U . . .
O2W O 0.12415(15) 0.2274(3) 0.56116(17) 0.0446(7) Uani 1 1 d . . . . .
H2WA H 0.133888 0.204456 0.611317 0.067 Uiso 1 1 d R U . . .
H2WB H 0.099796 0.279516 0.567129 0.067 Uiso 1 1 d R U . . .
N1 N 0.60664(16) 0.3923(2) 0.40342(17) 0.0258(6) Uani 1 1 d . . . . .
H1A H 0.639113 0.400867 0.370420 0.031 Uiso 1 1 calc R U . . .
N2 N 0.62002(16) 0.3860(2) 0.48963(18) 0.0280(7) Uani 1 1 d . . . . .
C7 C 0.50264(18) 0.3885(2) 0.28902(19) 0.0189(6) Uani 1 1 d . . . . .
C13 C 0.45069(16) 0.3585(2) 0.69721(18) 0.0180(6) Uani 1 1 d . . . . .
C10 C 0.55454(17) 0.3731(3) 0.51174(19) 0.0211(6) Uani 1 1 d . . . . .
O3W O 0.250000 0.7679(3) 0.000000 0.0652(15) Uani 1 2 d GS T P . .
H3WA H 0.213472 0.805233 0.000766 0.098 Uiso 0.5 1 d DG U P . .
H3WB H 0.281980 0.805064 -0.016762 0.098 Uiso 0.5 1 d DG U P . .
C4 C 0.51129(18) 0.3976(2) 0.1394(2) 0.0211(7) Uani 1 1 d . . . . .
C11 C 0.53963(17) 0.3662(2) 0.59995(18) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.53595(18) 0.3834(2) 0.37745(19) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.31264(19) 0.3920(2) 0.1693(2) 0.0228(7) Uani 1 1 d . . . . .
C17 C 0.59452(17) 0.3657(2) 0.66919(19) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.642653 0.367340 0.659805 0.025 Uiso 1 1 calc R U . . .
C16 C 0.57772(17) 0.3628(2) 0.75197(18) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.43587(18) 0.3968(2) 0.1215(2) 0.0211(7) Uani 1 1 d . . . . .
H3 H 0.413780 0.399030 0.065495 0.025 Uiso 1 1 calc R U . . .
C12 C 0.46810(17) 0.3617(3) 0.61518(19) 0.0210(6) Uani 1 1 d . . . . .
H12 H 0.431306 0.360818 0.569535 0.025 Uiso 1 1 calc R U . . .
C15 C 0.50540(17) 0.3601(2) 0.76590(18) 0.0189(6) Uani 1 1 d . . . . .
H15 H 0.493806 0.359377 0.821074 0.023 Uiso 1 1 calc R U . . .
C2 C 0.39385(17) 0.3927(2) 0.18761(19) 0.0185(6) Uani 1 1 d . . . . .
C18 C 0.63765(17) 0.3678(3) 0.82619(19) 0.0229(7) Uani 1 1 d . . . . .
C8 C 0.42724(18) 0.3882(2) 0.27132(19) 0.0202(7) Uani 1 1 d . . . . .
H8 H 0.399289 0.385090 0.315572 0.024 Uiso 1 1 calc R U . . .
C6 C 0.54408(18) 0.3944(2) 0.2226(2) 0.0214(7) Uani 1 1 d . . . . .
H6 H 0.594237 0.396261 0.234351 0.026 Uiso 1 1 calc R U . . .
C14 C 0.37194(17) 0.3553(3) 0.70692(19) 0.0224(7) Uani 1 1 d . . . . .
C5 C 0.55858(19) 0.3995(3) 0.0702(2) 0.0260(7) Uani 1 1 d . . . . .
O1W O 0.1952(3) 0.4419(4) 0.5700(3) 0.0944(17) Uani 1 1 d G . . . .
H1WA H 0.151329 0.442458 0.547302 0.142 Uiso 1 1 d DG U . . .
H1WB H 0.193469 0.425330 0.621284 0.142 Uiso 1 1 d DG U . . .
O4W O 0.7796(3) 0.3559(7) 0.6846(3) 0.055(2) Uani 0.649(12) 1 d G . P A 1
H4WA H 0.769530 0.363800 0.734826 0.082 Uiso 0.649(12) 1 d G U P A 1
H4WB H 0.775057 0.294264 0.675680 0.082 Uiso 0.649(12) 1 d G U P A 1
O4X O 0.7759(6) 0.4386(13) 0.6810(8) 0.063(4) Uani 0.351(12) 1 d G . P A 2
H4XA H 0.755937 0.487086 0.653156 0.095 Uiso 0.351(12) 1 d G U P A 2
H4XB H 0.791453 0.462457 0.729492 0.095 Uiso 0.351(12) 1 d G U P A 2
H7 H 0.3114(12) 0.378(5) 0.780(5) 0.09(2) Uiso 1 1 d 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
Ba2 Ba1 4.7129(4) 7 ?
Ba2 O3 2.812(2) 8 ?
Ba2 O3 2.812(2) 7 ?
Ba2 O8 2.680(2) 2_556 ?
Ba2 O8 2.680(2) . ?
Ba2 O2W 2.742(3) . ?
Ba2 O2W 2.742(3) 2_556 ?
Ba2 O1W 2.751(4) 2_556 ?
Ba2 O1W 2.752(4) . ?
Ba1 O3 2.822(2) 2 ?
Ba1 O3 2.822(2) . ?
Ba1 O6 2.822(3) 5_666 ?
Ba1 O6 2.822(3) 6_564 ?
Ba1 O2 2.878(3) 5_665 ?
Ba1 O2 2.878(3) 6_565 ?
Ba1 O5 3.072(3) 5_666 ?
Ba1 O5 3.072(3) 6_564 ?
Ba1 O3W 2.674(5) . ?
Ba1 C18 3.343(3) 5_666 ?
Ba1 C18 3.343(3) 6_564 ?
O3 C1 1.244(4) . ?
O6 C18 1.252(4) . ?
O7 C14 1.289(4) . ?
O7 H7 0.82(2) . ?
O8 C14 1.222(4) . ?
N3 C10 1.361(4) . ?
N3 C9 1.332(4) . ?
O4 C1 1.270(4) . ?
O2 C5 1.211(5) . ?
O5 C18 1.241(4) . ?
O1 H1 0.8200 . ?
O1 C5 1.305(4) . ?
O2W H2WA 0.8519 . ?
O2W H2WB 0.8520 . ?
N1 H1A 0.8600 . ?
N1 N2 1.361(4) . ?
N1 C9 1.334(4) . ?
N2 C10 1.327(4) . ?
C7 C9 1.460(4) . ?
C7 C8 1.398(5) . ?
C7 C6 1.390(4) . ?
C13 C12 1.384(4) . ?
C13 C15 1.392(4) . ?
C13 C14 1.498(4) . ?
C10 C11 1.467(4) . ?
O3W H3WA 0.8499 . ?
O3W H3WA 0.85(5) 2 ?
O3W H3WB 0.85(5) 2 ?
O3W H3WB 0.8499 . ?
C4 C3 1.398(5) . ?
C4 C6 1.382(5) . ?
C4 C5 1.498(4) . ?
C11 C17 1.400(4) . ?
C11 C12 1.389(4) . ?
C1 C2 1.505(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(4) . ?
C16 C15 1.397(4) . ?
C16 C18 1.515(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(4) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C2 C8 1.393(4) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
O4X H4XA 0.8499 . ?
O4X H4XB 0.8500 . ?

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 Ba2 Ba1 33.29(5) 7 7 ?
O3 Ba2 Ba1 33.29(5) 8 7 ?
O3 Ba2 O3 66.58(9) 7 8 ?
O8 Ba2 Ba1 107.53(7) . 7 ?
O8 Ba2 Ba1 107.53(7) 2_556 7 ?
O8 Ba2 O3 74.82(8) 2_556 7 ?
O8 Ba2 O3 74.82(8) . 8 ?
O8 Ba2 O3 139.94(8) 2_556 8 ?
O8 Ba2 O3 139.94(8) . 7 ?
O8 Ba2 O8 144.94(14) 2_556 . ?
O8 Ba2 O2W 89.37(8) 2_556 . ?
O8 Ba2 O2W 99.14(8) . . ?
O8 Ba2 O2W 99.14(8) 2_556 2_556 ?
O8 Ba2 O2W 89.37(8) . 2_556 ?
O8 Ba2 O1W 66.09(13) 2_556 2_556 ?
O8 Ba2 O1W 85.20(12) . 2_556 ?
O8 Ba2 O1W 66.09(13) . . ?
O8 Ba2 O1W 85.20(12) 2_556 . ?
O2W Ba2 Ba1 75.78(7) 2_556 7 ?
O2W Ba2 Ba1 75.78(7) . 7 ?
O2W Ba2 O3 74.95(8) . 8 ?
O2W Ba2 O3 81.31(8) 2_556 8 ?
O2W Ba2 O3 81.31(8) . 7 ?
O2W Ba2 O3 74.95(8) 2_556 7 ?
O2W Ba2 O2W 151.56(14) . 2_556 ?
O2W Ba2 O1W 71.02(14) . . ?
O2W Ba2 O1W 136.39(14) . 2_556 ?
O2W Ba2 O1W 136.40(14) 2_556 . ?
O2W Ba2 O1W 71.02(14) 2_556 2_556 ?
O1W Ba2 Ba1 144.27(11) . 7 ?
O1W Ba2 Ba1 144.27(11) 2_556 7 ?
O1W Ba2 O3 145.95(14) 2_556 8 ?
O1W Ba2 O3 121.91(10) . 8 ?
O1W Ba2 O3 145.95(14) . 7 ?
O1W Ba2 O3 121.91(10) 2_556 7 ?
O1W Ba2 O1W 71.5(2) 2_556 . ?
O3 Ba1 Ba2 33.16(5) 2 7 ?
O3 Ba1 Ba2 33.16(5) . 7 ?
O3 Ba1 O3 66.31(9) . 2 ?
O3 Ba1 O6 130.76(8) . 6_564 ?
O3 Ba1 O6 130.76(8) 2 5_666 ?
O3 Ba1 O6 80.80(8) 2 6_564 ?
O3 Ba1 O6 80.80(8) . 5_666 ?
O3 Ba1 O2 100.12(9) 2 6_565 ?
O3 Ba1 O2 86.92(8) 2 5_665 ?
O3 Ba1 O2 86.92(8) . 6_565 ?
O3 Ba1 O2 100.12(9) . 5_665 ?
O3 Ba1 O5 71.12(8) . 5_666 ?
O3 Ba1 O5 137.07(8) . 6_564 ?
O3 Ba1 O5 71.12(8) 2 6_564 ?
O3 Ba1 O5 137.07(8) 2 5_666 ?
O3 Ba1 C18 72.68(8) . 5_666 ?
O3 Ba1 C18 135.70(8) 2 5_666 ?
O3 Ba1 C18 135.70(8) . 6_564 ?
O3 Ba1 C18 72.68(8) 2 6_564 ?
O6 Ba1 Ba2 107.13(7) 5_666 7 ?
O6 Ba1 Ba2 107.13(7) 6_564 7 ?
O6 Ba1 O6 145.75(13) 5_666 6_564 ?
O6 Ba1 O2 63.15(7) 6_564 6_565 ?
O6 Ba1 O2 114.12(8) 6_564 5_665 ?
O6 Ba1 O2 63.15(7) 5_666 5_665 ?
O6 Ba1 O2 114.12(8) 5_666 6_565 ?
O6 Ba1 O5 42.92(7) 5_666 5_666 ?
O6 Ba1 O5 42.92(7) 6_564 6_564 ?
O6 Ba1 O5 126.06(8) 6_564 5_666 ?
O6 Ba1 O5 126.06(8) 5_666 6_564 ?
O6 Ba1 C18 21.37(7) 6_564 6_564 ?
O6 Ba1 C18 141.65(9) 5_666 6_564 ?
O6 Ba1 C18 21.37(7) 5_666 5_666 ?
O6 Ba1 C18 141.65(9) 6_564 5_666 ?
O2 Ba1 Ba2 94.17(7) 6_565 7 ?
O2 Ba1 Ba2 94.17(7) 5_665 7 ?
O2 Ba1 O2 171.65(14) 6_565 5_665 ?
O2 Ba1 O5 106.06(7) 5_665 5_666 ?
O2 Ba1 O5 106.06(7) 6_565 6_564 ?
O2 Ba1 O5 71.81(8) 5_665 6_564 ?
O2 Ba1 O5 71.81(8) 6_565 5_666 ?
O2 Ba1 C18 84.34(8) 6_565 6_564 ?
O2 Ba1 C18 93.57(8) 5_665 6_564 ?
O2 Ba1 C18 93.57(8) 6_565 5_666 ?
O2 Ba1 C18 84.34(8) 5_665 5_666 ?
O5 Ba1 Ba2 104.12(7) 5_666 7 ?
O5 Ba1 Ba2 104.12(7) 6_564 7 ?
O5 Ba1 O5 151.75(14) 5_666 6_564 ?
O5 Ba1 C18 21.79(7) 5_666 5_666 ?
O5 Ba1 C18 21.79(7) 6_564 6_564 ?
O5 Ba1 C18 143.77(8) 5_666 6_564 ?
O5 Ba1 C18 143.77(8) 6_564 5_666 ?
O3W Ba1 Ba2 180.0 . 7 ?
O3W Ba1 O3 146.84(5) . 2 ?
O3W Ba1 O3 146.84(5) . . ?
O3W Ba1 O6 72.87(7) . 5_666 ?
O3W Ba1 O6 72.87(7) . 6_564 ?
O3W Ba1 O2 85.83(7) . 5_665 ?
O3W Ba1 O2 85.83(7) . 6_565 ?
O3W Ba1 O5 75.88(7) . 6_564 ?
O3W Ba1 O5 75.88(7) . 5_666 ?
O3W Ba1 C18 75.54(6) . 6_564 ?
O3W Ba1 C18 75.54(6) . 5_666 ?
C18 Ba1 Ba2 104.46(6) 6_564 7 ?
C18 Ba1 Ba2 104.46(6) 5_666 7 ?
C18 Ba1 C18 151.09(12) 5_666 6_564 ?
Ba2 O3 Ba1 113.55(8) 7 . ?
C1 O3 Ba2 120.5(2) . 7 ?
C1 O3 Ba1 125.8(2) . . ?
C18 O6 Ba1 103.4(2) . 5_666 ?
C14 O7 H7 111(5) . . ?
C14 O8 Ba2 169.5(2) . . ?
C9 N3 C10 103.8(3) . . ?
C5 O2 Ba1 141.7(2) . 5_665 ?
C18 O5 Ba1 91.5(2) . 5_666 ?
C5 O1 H1 109.5 . . ?
Ba2 O2W H2WA 109.5 . . ?
Ba2 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.4 . . ?
N2 N1 H1A 124.8 . . ?
C9 N1 H1A 124.8 . . ?
C9 N1 N2 110.3(3) . . ?
C10 N2 N1 102.8(3) . . ?
C8 C7 C9 118.8(3) . . ?
C6 C7 C9 121.6(3) . . ?
C6 C7 C8 119.6(3) . . ?
C12 C13 C15 119.9(3) . . ?
C12 C13 C14 117.0(3) . . ?
C15 C13 C14 123.2(3) . . ?
N3 C10 C11 122.3(3) . . ?
N2 C10 N3 113.7(3) . . ?
N2 C10 C11 124.0(3) . . ?
Ba1 O3W H3WA 126.5 . . ?
Ba1 O3W H3WA 126.5(11) . 2 ?
Ba1 O3W H3WB 126.3(10) . 2 ?
Ba1 O3W H3WB 126.3 . . ?
H3WA O3W H3WA 107.0 . 2 ?
H3WA O3W H3WB 104.5 2 2 ?
H3WA O3W H3WB 104.5 . . ?
H3WA O3W H3WB 17.4 . 2 ?
H3WB O3W H3WA 17.4 . 2 ?
H3WB O3W H3WB 107.4 . 2 ?
C3 C4 C5 121.8(3) . . ?
C6 C4 C3 120.0(3) . . ?
C6 C4 C5 118.2(3) . . ?
C17 C11 C10 122.6(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 C17 118.9(3) . . ?
N3 C9 N1 109.4(3) . . ?
N3 C9 C7 125.8(3) . . ?
N1 C9 C7 124.8(3) . . ?
O3 C1 O4 124.5(3) . . ?
O3 C1 C2 119.9(3) . . ?
O4 C1 C2 115.6(3) . . ?
C11 C17 H17 119.7 . . ?
C16 C17 C11 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 C18 119.9(3) . . ?
C15 C16 C18 120.5(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C15 C16 120.0(3) . . ?
C13 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C8 119.7(3) . . ?
C8 C2 C1 119.7(3) . . ?
O6 C18 Ba1 55.21(18) . 5_666 ?
O6 C18 C16 118.9(3) . . ?
O5 C18 Ba1 66.73(18) . 5_666 ?
O5 C18 O6 120.8(3) . . ?
O5 C18 C16 120.3(3) . . ?
C16 C18 Ba1 166.1(2) . 5_666 ?
C7 C8 H8 119.9 . . ?
C2 C8 C7 120.2(3) . . ?
C2 C8 H8 119.9 . . ?
C7 C6 H6 119.8 . . ?
C4 C6 C7 120.5(3) . . ?
C4 C6 H6 119.8 . . ?
O7 C14 C13 116.8(3) . . ?
O8 C14 O7 123.6(3) . . ?
O8 C14 C13 119.6(3) . . ?
O2 C5 O1 123.9(3) . . ?
O2 C5 C4 122.4(3) . . ?
O1 C5 C4 113.7(3) . . ?
Ba2 O1W H1WA 103.0 . . ?
Ba2 O1W H1WB 103.7 . . ?
H1WA O1W H1WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H4XA O4X H4XB 104.5 . . ?

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
Ba2 O3 C1 O4 -88.9(4) 7 . . . ?
Ba2 O3 C1 C2 89.7(3) 7 . . . ?
Ba2 O8 C14 O7 -152.6(12) . . . . ?
Ba2 O8 C14 C13 28.1(17) . . . . ?
Ba1 O3 C1 O4 95.7(4) . . . . ?
Ba1 O3 C1 C2 -85.7(3) . . . . ?
Ba1 O6 C18 O5 12.9(4) 5_666 . . . ?
Ba1 O6 C18 C16 -165.2(3) 5_666 . . . ?
Ba1 O2 C5 O1 0.8(7) 5_665 . . . ?
Ba1 O2 C5 C4 179.7(3) 5_665 . . . ?
Ba1 O5 C18 O6 -11.5(4) 5_666 . . . ?
Ba1 O5 C18 C16 166.6(3) 5_666 . . . ?
O3 C1 C2 C3 -0.8(5) . . . . ?
O3 C1 C2 C8 179.7(3) . . . . ?
N3 C10 C11 C17 178.3(3) . . . . ?
N3 C10 C11 C12 -2.9(5) . . . . ?
O4 C1 C2 C3 177.9(3) . . . . ?
O4 C1 C2 C8 -1.5(4) . . . . ?
N1 N2 C10 N3 0.0(4) . . . . ?
N1 N2 C10 C11 -177.3(3) . . . . ?
N2 N1 C9 N3 -0.1(4) . . . . ?
N2 N1 C9 C7 178.9(3) . . . . ?
N2 C10 C11 C17 -4.7(5) . . . . ?
N2 C10 C11 C12 174.2(3) . . . . ?
C10 N3 C9 N1 0.1(4) . . . . ?
C10 N3 C9 C7 -178.9(3) . . . . ?
C10 C11 C17 C16 177.5(3) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C4 C3 C2 C1 179.9(3) . . . . ?
C4 C3 C2 C8 -0.7(5) . . . . ?
C11 C17 C16 C15 0.2(5) . . . . ?
C11 C17 C16 C18 -176.8(3) . . . . ?
C9 N3 C10 N2 -0.1(4) . . . . ?
C9 N3 C10 C11 177.3(3) . . . . ?
C9 N1 N2 C10 0.1(4) . . . . ?
C9 C7 C8 C2 -179.8(3) . . . . ?
C9 C7 C6 C4 179.0(3) . . . . ?
C1 C2 C8 C7 179.8(3) . . . . ?
C17 C11 C12 C13 1.1(5) . . . . ?
C17 C16 C15 C13 1.1(5) . . . . ?
C17 C16 C18 Ba1 116.9(8) . . . 5_666 ?
C17 C16 C18 O6 177.9(3) . . . . ?
C17 C16 C18 O5 -0.3(5) . . . . ?
C3 C4 C6 C7 1.2(5) . . . . ?
C3 C4 C5 O2 169.6(4) . . . . ?
C3 C4 C5 O1 -11.4(5) . . . . ?
C3 C2 C8 C7 0.4(5) . . . . ?
C12 C13 C15 C16 -1.3(5) . . . . ?
C12 C13 C14 O7 -165.4(3) . . . . ?
C12 C13 C14 O8 14.0(5) . . . . ?
C12 C11 C17 C16 -1.3(5) . . . . ?
C15 C13 C12 C11 0.2(5) . . . . ?
C15 C13 C14 O7 13.5(5) . . . . ?
C15 C13 C14 O8 -167.2(3) . . . . ?
C15 C16 C18 Ba1 -60.0(10) . . . 5_666 ?
C15 C16 C18 O6 1.0(5) . . . . ?
C15 C16 C18 O5 -177.2(4) . . . . ?
C18 C16 C15 C13 178.1(3) . . . . ?
C8 C7 C9 N3 5.4(5) . . . . ?
C8 C7 C9 N1 -173.5(3) . . . . ?
C8 C7 C6 C4 -1.6(5) . . . . ?
C6 C7 C9 N3 -175.2(3) . . . . ?
C6 C7 C9 N1 6.0(5) . . . . ?
C6 C7 C8 C2 0.7(5) . . . . ?
C6 C4 C3 C2 -0.1(5) . . . . ?
C6 C4 C5 O2 -11.8(5) . . . . ?
C6 C4 C5 O1 167.3(3) . . . . ?
C14 C13 C12 C11 179.1(3) . . . . ?
C14 C13 C15 C16 179.8(3) . . . . ?
C5 C4 C3 C2 178.5(3) . . . . ?
C5 C4 C6 C7 -177.4(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
;
