# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ibp
_database_code_depnum_ccdc_archive 'CCDC 2400712'
loop_
_audit_author_name
_audit_author_address
'chenxi yu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_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         'Ba Cl3 O12, C3 H5 N2'
_chemical_formula_sum            'C3 H5 Ba Cl3 N2 O12'
_chemical_formula_weight         504.78
_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 0.0148 0.0070 '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 -0.1863 7.2115 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   14.0014(9)
_cell_length_b                   14.0014(9)
_cell_length_c                   14.0014(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2744.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      58.88
_cell_measurement_theta_min      5.49
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    19.216
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4211
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.969
_diffrn_reflns_theta_min         5.498
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                126
_reflns_number_total             145
_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    ?
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         145
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      0.821
_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)+(0.0252P)²+9.7103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C1 = N2-C1 = C3-C2
 1.35 with sigma of 0.02
 N1-C3 = N2-C2
 1.38 with sigma of 0.02
 N1-N2
 2.14 with sigma of 0.04
 N1-C2 = N2-C3
 2.19 with sigma of 0.04
 C1-N1 \\sim C1-N2
 with sigma of 0.02
 N1-C3 \\sim N2-C2
 with sigma of 0.02
 N1-C2 \\sim C3-N2
 with sigma of 0.04
 C1-C3 \\sim C1-C2
 with sigma of 0.04
3. Restrained planarity
 N1, N2, C1, C2, C3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N2) = Uanis(N1) = Uanis(C1) = Uanis(C3) = Uanis(C2)
5. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N1(0.041667) H1(0.041667) N2(0.041667) H2(0.041667) C1(0.041667)
 H1A(0.041667) C2(0.041667) H2A(0.041667) C3(0.041667) H3(0.041667)
7.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C2(H2A), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.500000 0.0275(3) Uani 1 24 d S T P . .
Cl1 Cl 0.500000 0.750000 0.500000 0.0373(5) Uani 1 8 d S T P . .
O1 O 0.4173(2) 0.6897(2) 0.500000 0.0493(8) Uani 1 2 d S T P . .
N1 N 0.194(4) 0.720(4) 0.700(5) 0.021(6) Uani 0.0417 1 d D U P A -1
H1 H 0.145792 0.711832 0.662902 0.025 Uiso 0.0417 1 calc R U P A -1
N2 N 0.281(2) 0.752(7) 0.822(4) 0.021(6) Uani 0.0417 1 d D U P A -1
H2 H 0.298418 0.768377 0.878848 0.025 Uiso 0.0417 1 calc R U P A -1
C1 C 0.190(3) 0.748(8) 0.792(4) 0.021(6) Uani 0.0417 1 d D U P A -1
H1A H 0.134973 0.762451 0.826693 0.025 Uiso 0.0417 1 calc R U P A -1
C2 C 0.343(2) 0.727(4) 0.749(6) 0.021(6) Uani 0.0417 1 d D U P A -1
H2A H 0.408864 0.725326 0.752607 0.025 Uiso 0.0417 1 calc R U P A -1
C3 C 0.288(5) 0.705(5) 0.673(4) 0.021(6) Uani 0.0417 1 d D U P A -1
H3 H 0.309751 0.684098 0.613875 0.025 Uiso 0.0417 1 calc R U P A -1


_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 O1 2.897(3) 107_655 ?
Ba1 O1 2.897(3) 101_666 ?
Ba1 O1 2.897(3) 105_666 ?
Ba1 O1 2.897(3) 11_566 ?
Ba1 O1 2.897(3) . ?
Ba1 O1 2.897(3) 99_565 ?
Ba1 O1 2.897(3) 97_666 ?
Ba1 O1 2.897(3) 3_656 ?
Ba1 O1 2.897(3) 5 ?
Ba1 O1 2.897(3) 103_556 ?
Ba1 O1 2.897(3) 7_665 ?
Ba1 O1 2.897(3) 9 ?
Cl1 O1 1.434(3) 165_675 ?
Cl1 O1 1.434(3) . ?
Cl1 O1 1.434(3) 3_656 ?
Cl1 O1 1.434(3) 167_576 ?
N1 H1 0.8600 . ?
N1 C1 1.351(18) . ?
N1 C3 1.381(17) . ?
N2 H2 0.8600 . ?
N2 C1 1.350(18) . ?
N2 C2 1.380(18) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.35(2) . ?
C3 H3 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
O1 Ba1 O1 180.0 107_655 11_566 ?
O1 Ba1 O1 111.50(4) 5 . ?
O1 Ba1 O1 132.86(12) 103_556 5 ?
O1 Ba1 O1 68.50(4) 107_655 99_565 ?
O1 Ba1 O1 47.14(12) 103_556 101_666 ?
O1 Ba1 O1 111.50(4) 11_566 99_565 ?
O1 Ba1 O1 132.86(12) 99_565 . ?
O1 Ba1 O1 111.50(4) 107_655 3_656 ?
O1 Ba1 O1 68.50(4) 107_655 101_666 ?
O1 Ba1 O1 68.50(4) 11_566 3_656 ?
O1 Ba1 O1 111.50(4) 97_666 101_666 ?
O1 Ba1 O1 180.0 99_565 3_656 ?
O1 Ba1 O1 68.50(4) 97_666 5 ?
O1 Ba1 O1 68.50(4) 107_655 103_556 ?
O1 Ba1 O1 68.50(4) 105_666 . ?
O1 Ba1 O1 111.50(4) 11_566 103_556 ?
O1 Ba1 O1 111.50(4) 105_666 97_666 ?
O1 Ba1 O1 68.50(4) 99_565 103_556 ?
O1 Ba1 O1 111.50(4) 99_565 101_666 ?
O1 Ba1 O1 111.50(4) 3_656 103_556 ?
O1 Ba1 O1 111.50(4) 105_666 101_666 ?
O1 Ba1 O1 111.50(4) 107_655 7_665 ?
O1 Ba1 O1 68.50(4) 11_566 5 ?
O1 Ba1 O1 68.50(4) 11_566 7_665 ?
O1 Ba1 O1 68.50(4) 105_666 5 ?
O1 Ba1 O1 111.50(4) 99_565 7_665 ?
O1 Ba1 O1 68.50(4) 107_655 . ?
O1 Ba1 O1 68.50(4) 3_656 7_665 ?
O1 Ba1 O1 111.50(4) 103_556 . ?
O1 Ba1 O1 180.0 103_556 7_665 ?
O1 Ba1 O1 180.00(12) 97_666 . ?
O1 Ba1 O1 47.14(12) 107_655 105_666 ?
O1 Ba1 O1 111.50(4) 7_665 97_666 ?
O1 Ba1 O1 132.86(12) 11_566 105_666 ?
O1 Ba1 O1 68.50(4) 9 97_666 ?
O1 Ba1 O1 68.50(4) 99_565 105_666 ?
O1 Ba1 O1 111.50(4) 11_566 101_666 ?
O1 Ba1 O1 111.50(4) 3_656 105_666 ?
O1 Ba1 O1 68.50(4) 3_656 101_666 ?
O1 Ba1 O1 111.50(4) 103_556 105_666 ?
O1 Ba1 O1 132.86(12) 7_665 101_666 ?
O1 Ba1 O1 68.50(4) 7_665 105_666 ?
O1 Ba1 O1 68.50(4) 9 101_666 ?
O1 Ba1 O1 132.86(12) 107_655 9 ?
O1 Ba1 O1 111.50(4) 107_655 5 ?
O1 Ba1 O1 47.14(12) 11_566 9 ?
O1 Ba1 O1 68.50(4) 99_565 5 ?
O1 Ba1 O1 111.50(4) 99_565 9 ?
O1 Ba1 O1 47.14(12) 7_665 5 ?
O1 Ba1 O1 68.50(4) 3_656 9 ?
O1 Ba1 O1 111.50(4) 9 5 ?
O1 Ba1 O1 68.50(4) 103_556 9 ?
O1 Ba1 O1 180.0 101_666 5 ?
O1 Ba1 O1 111.50(4) 7_665 9 ?
O1 Ba1 O1 111.50(4) 11_566 . ?
O1 Ba1 O1 180.0 105_666 9 ?
O1 Ba1 O1 47.14(12) 3_656 . ?
O1 Ba1 O1 111.50(4) 107_655 97_666 ?
O1 Ba1 O1 68.50(4) 7_665 . ?
O1 Ba1 O1 68.50(4) 11_566 97_666 ?
O1 Ba1 O1 111.50(4) 9 . ?
O1 Ba1 O1 47.14(12) 99_565 97_666 ?
O1 Ba1 O1 68.50(4) 101_666 . ?
O1 Ba1 O1 132.86(12) 3_656 97_666 ?
O1 Ba1 O1 68.50(4) 103_556 97_666 ?
O1 Ba1 O1 111.50(4) 3_656 5 ?
Ba1 Cl1 Ba1 180.0 . 61_455 ?
O1 Cl1 Ba1 126.10(12) 3_656 61_455 ?
O1 Cl1 Ba1 126.10(12) 167_576 . ?
O1 Cl1 Ba1 53.90(12) 167_576 61_455 ?
O1 Cl1 Ba1 53.90(12) 165_675 61_455 ?
O1 Cl1 Ba1 53.90(12) 3_656 . ?
O1 Cl1 Ba1 126.10(12) . 61_455 ?
O1 Cl1 Ba1 53.90(12) . . ?
O1 Cl1 Ba1 126.10(12) 165_675 . ?
O1 Cl1 O1 110.31(13) 167_576 . ?
O1 Cl1 O1 110.31(13) 167_576 3_656 ?
O1 Cl1 O1 107.8(2) 167_576 165_675 ?
O1 Cl1 O1 110.31(13) 165_675 . ?
O1 Cl1 O1 110.31(13) 165_675 3_656 ?
O1 Cl1 O1 107.8(2) 3_656 . ?
Cl1 O1 Ba1 102.53(15) . . ?
C1 N1 H1 124.8 . . ?
C1 N1 C3 110(3) . . ?
C3 N1 H1 124.8 . . ?
C1 N2 H2 124.8 . . ?
C1 N2 C2 110(3) . . ?
C2 N2 H2 124.8 . . ?
N1 C1 H1A 127.2 . . ?
N2 C1 N1 106(3) . . ?
N2 C1 H1A 127.2 . . ?
N2 C2 H2A 126.5 . . ?
C3 C2 N2 106.9(16) . . ?
C3 C2 H2A 126.5 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(16) . . ?
C2 C3 H3 126.6 . . ?

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 Cl1 O1 Ba1 180.0 61_455 . . . ?
O1 Cl1 O1 Ba1 -120.51(7) 167_576 . . . ?
O1 Cl1 O1 Ba1 120.51(7) 165_675 . . . ?
O1 Cl1 O1 Ba1 0.0 3_656 . . . ?
N2 C2 C3 N1 1(4) . . . . ?
C1 N1 C3 C2 -1(4) . . . . ?
C1 N2 C2 C3 -1(4) . . . . ?
C2 N2 C1 N1 0(3) . . . . ?
C3 N1 C1 N2 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT088_ibp                 
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.53 Note
RESPONSE: The high rotational freedom of the Hqe cation leads to 
24-fold disorder, which increases the complexity of the crystal structure. 
This disorder likely contributes to the poor data-to-parameter ratio.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_qbp
_database_code_depnum_ccdc_archive 'CCDC 2400713'
loop_
_audit_author_name
_audit_author_address
'chenxi yu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_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         'Ba Cl4 O16, 2(C7 H14 N)'
_chemical_formula_sum            'C14 H28 Ba Cl4 N2 O16'
_chemical_formula_weight         759.52
_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 0.0148 0.0070 '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 -0.1863 7.2115 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9696(13)
_cell_length_b                   10.3066(8)
_cell_length_c                   10.1460(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.744(5)
_cell_angle_gamma                90
_cell_volume                     1298.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7806
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      59.26
_cell_measurement_theta_min      5.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.002
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.5385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11871
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.440
_diffrn_reflns_theta_min         4.851
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2321
_reflns_number_total             2852
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    ?
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.128
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.500000 0.03799(15) Uani 1 2 d S . P . .
Cl1 Cl 0.48789(6) 0.25015(6) 0.74718(6) 0.0460(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22027(9) 0.50940(7) 0.40687(12) 0.0463(3) Uani 1 1 d . . . . .
O1 O 0.3924(2) 0.3100(2) 0.6599(2) 0.0728(8) Uani 1 1 d . . . . .
O2 O 0.57767(19) 0.3067(2) 0.7141(2) 0.0586(6) Uani 1 1 d . . . . .
O3 O 0.4861(2) 0.1130(2) 0.7249(2) 0.0610(6) Uani 1 1 d . . . . .
O4 O 0.4952(2) 0.2706(2) 0.8890(2) 0.0626(6) Uani 1 1 d . . . . .
O5 O 0.29260(18) 0.5796(2) 0.5202(2) 0.0591(6) Uani 1 1 d . . . . .
O6 O 0.28561(18) 0.4286(2) 0.3485(2) 0.0584(6) Uani 1 1 d . . . . .
O7 O 0.1511(2) 0.4316(3) 0.4594(3) 0.0763(8) Uani 1 1 d . . . . .
O8 O 0.1595(2) 0.5969(3) 0.3076(3) 0.0867(9) Uani 1 1 d . . . . .
N1 N 0.2218(5) 0.4918(3) 0.7762(6) 0.0670(13) Uani 1 1 d . . . . .
H1 H 0.255099 0.482755 0.701397 0.080 Uiso 1 1 calc R U . . .
C1 C 0.3052(6) 0.5263(5) 0.9032(9) 0.102(2) Uani 1 1 d . . . . .
H1A H 0.341374 0.605200 0.889007 0.122 Uiso 1 1 calc R U . . .
H1B H 0.358374 0.457510 0.927742 0.122 Uiso 1 1 calc R U . . .
C2 C 0.2550(5) 0.5460(6) 1.0167(6) 0.1012(16) Uani 1 1 d . . . . .
H2A H 0.289397 0.489691 1.093333 0.121 Uiso 1 1 calc R U . . .
H2B H 0.265626 0.635101 1.048593 0.121 Uiso 1 1 calc R U . . .
C3 C 0.1375(5) 0.5169(4) 0.9682(6) 0.0647(13) Uani 1 1 d . . . . .
H3 H 0.105197 0.526244 1.043907 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0833(4) 0.6062(5) 0.8517(5) 0.0699(12) Uani 1 1 d . . . . .
H4A H 0.087768 0.694936 0.884709 0.084 Uiso 1 1 calc R U . . .
H4B H 0.007909 0.583217 0.815693 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1381(5) 0.5949(6) 0.7392(5) 0.0898(17) Uani 1 1 d . . . . .
H5A H 0.085411 0.573563 0.652631 0.108 Uiso 1 1 calc R U . . .
H5B H 0.171126 0.677121 0.728138 0.108 Uiso 1 1 calc R U . . .
C6 C 0.1244(5) 0.3809(5) 0.9147(7) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.048659 0.358142 0.885853 0.121 Uiso 1 1 calc R U . . .
H6B H 0.161255 0.321669 0.987312 0.121 Uiso 1 1 calc R U . . .
C7 C 0.1706(6) 0.3679(5) 0.7937(6) 0.107(2) Uani 1 1 d . . . . .
H7A H 0.223333 0.298496 0.810830 0.128 Uiso 1 1 calc R U . . .
H7B H 0.113671 0.347269 0.710724 0.128 Uiso 1 1 calc R U . . .


_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 O1 3.117(3) 3_666 ?
Ba1 O1 3.117(3) . ?
Ba1 O2 2.906(2) 3_666 ?
Ba1 O2 2.906(2) . ?
Ba1 O3 2.982(2) 4_565 ?
Ba1 O3 2.982(2) 2_656 ?
Ba1 O4 3.001(2) 4_565 ?
Ba1 O4 3.001(2) 2_656 ?
Ba1 O5 2.876(2) 3_666 ?
Ba1 O5 2.876(2) . ?
Ba1 O6 2.859(2) . ?
Ba1 O6 2.859(2) 3_666 ?
Cl1 O1 1.437(2) . ?
Cl1 O2 1.426(2) . ?
Cl1 O3 1.431(2) . ?
Cl1 O4 1.430(2) . ?
Cl2 O5 1.451(2) . ?
Cl2 O6 1.432(2) . ?
Cl2 O7 1.416(3) . ?
Cl2 O8 1.411(3) . ?
N1 H1 0.9800 . ?
N1 C1 1.468(10) . ?
N1 C5 1.488(7) . ?
N1 C7 1.474(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.491(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.491(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.503(7) . ?
C3 C6 1.494(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.513(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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 O1 180.00(7) 3_666 . ?
O2 Ba1 O1 44.84(6) . . ?
O2 Ba1 O1 135.16(6) . 3_666 ?
O2 Ba1 O1 135.17(6) 3_666 . ?
O2 Ba1 O1 44.83(6) 3_666 3_666 ?
O2 Ba1 O2 180.0 3_666 . ?
O2 Ba1 O3 110.27(6) 3_666 2_656 ?
O2 Ba1 O3 69.73(6) 3_666 4_565 ?
O2 Ba1 O3 110.27(6) . 4_565 ?
O2 Ba1 O3 69.73(6) . 2_656 ?
O2 Ba1 O4 66.96(6) 3_666 2_656 ?
O2 Ba1 O4 113.04(6) 3_666 4_565 ?
O2 Ba1 O4 66.96(6) . 4_565 ?
O2 Ba1 O4 113.04(6) . 2_656 ?
O3 Ba1 O1 70.95(7) 4_565 3_666 ?
O3 Ba1 O1 70.95(7) 2_656 . ?
O3 Ba1 O1 109.05(7) 4_565 . ?
O3 Ba1 O1 109.05(7) 2_656 3_666 ?
O3 Ba1 O3 180.0 4_565 2_656 ?
O3 Ba1 O4 134.69(6) 2_656 4_565 ?
O3 Ba1 O4 45.31(6) 2_656 2_656 ?
O3 Ba1 O4 134.69(6) 4_565 2_656 ?
O3 Ba1 O4 45.31(6) 4_565 4_565 ?
O4 Ba1 O1 110.64(6) 2_656 . ?
O4 Ba1 O1 69.36(6) 4_565 . ?
O4 Ba1 O1 69.36(6) 2_656 3_666 ?
O4 Ba1 O1 110.64(6) 4_565 3_666 ?
O4 Ba1 O4 180.00(8) 4_565 2_656 ?
O5 Ba1 O1 115.21(7) . 3_666 ?
O5 Ba1 O1 64.79(7) 3_666 3_666 ?
O5 Ba1 O1 64.79(7) . . ?
O5 Ba1 O1 115.21(7) 3_666 . ?
O5 Ba1 O2 105.80(7) 3_666 3_666 ?
O5 Ba1 O2 105.80(7) . . ?
O5 Ba1 O2 74.20(7) . 3_666 ?
O5 Ba1 O2 74.19(7) 3_666 . ?
O5 Ba1 O3 68.11(6) . 2_656 ?
O5 Ba1 O3 111.89(6) . 4_565 ?
O5 Ba1 O3 111.89(6) 3_666 2_656 ?
O5 Ba1 O3 68.11(6) 3_666 4_565 ?
O5 Ba1 O4 68.09(6) . 2_656 ?
O5 Ba1 O4 111.91(6) 3_666 2_656 ?
O5 Ba1 O4 68.09(6) 3_666 4_565 ?
O5 Ba1 O4 111.91(6) . 4_565 ?
O5 Ba1 O5 180.0 3_666 . ?
O6 Ba1 O1 66.82(7) 3_666 3_666 ?
O6 Ba1 O1 66.82(7) . . ?
O6 Ba1 O1 113.18(6) . 3_666 ?
O6 Ba1 O1 113.18(7) 3_666 . ?
O6 Ba1 O2 72.57(7) . 3_666 ?
O6 Ba1 O2 107.43(7) . . ?
O6 Ba1 O2 72.57(7) 3_666 . ?
O6 Ba1 O2 107.43(7) 3_666 3_666 ?
O6 Ba1 O3 66.99(6) 3_666 2_656 ?
O6 Ba1 O3 66.99(6) . 4_565 ?
O6 Ba1 O3 113.01(6) 3_666 4_565 ?
O6 Ba1 O3 113.01(6) . 2_656 ?
O6 Ba1 O4 110.66(7) 3_666 4_565 ?
O6 Ba1 O4 69.34(7) 3_666 2_656 ?
O6 Ba1 O4 110.66(7) . 2_656 ?
O6 Ba1 O4 69.34(7) . 4_565 ?
O6 Ba1 O5 47.70(6) 3_666 3_666 ?
O6 Ba1 O5 47.70(6) . . ?
O6 Ba1 O5 132.30(6) 3_666 . ?
O6 Ba1 O5 132.30(6) . 3_666 ?
O6 Ba1 O6 180.0 3_666 . ?
Ba1 Cl1 Ba1 175.22(2) 2_646 . ?
O1 Cl1 Ba1 58.04(11) . . ?
O1 Cl1 Ba1 126.74(12) . 2_646 ?
O2 Cl1 Ba1 49.21(9) . . ?
O2 Cl1 Ba1 126.01(10) . 2_646 ?
O2 Cl1 O1 107.25(15) . . ?
O2 Cl1 O3 110.08(16) . . ?
O2 Cl1 O4 110.79(15) . . ?
O3 Cl1 Ba1 126.41(9) . . ?
O3 Cl1 Ba1 53.27(9) . 2_646 ?
O3 Cl1 O1 110.79(17) . . ?
O4 Cl1 Ba1 54.07(10) . 2_646 ?
O4 Cl1 Ba1 125.97(10) . . ?
O4 Cl1 O1 110.62(17) . . ?
O4 Cl1 O3 107.34(14) . . ?
O5 Cl2 Ba1 54.04(10) . . ?
O6 Cl2 Ba1 53.19(10) . . ?
O6 Cl2 O5 107.06(15) . . ?
O7 Cl2 Ba1 127.31(13) . . ?
O7 Cl2 O5 108.60(17) . . ?
O7 Cl2 O6 109.93(17) . . ?
O8 Cl2 Ba1 122.41(15) . . ?
O8 Cl2 O5 110.33(17) . . ?
O8 Cl2 O6 110.57(18) . . ?
O8 Cl2 O7 110.3(2) . . ?
Cl1 O1 Ba1 98.93(13) . . ?
Cl1 O2 Ba1 108.99(12) . . ?
Cl1 O3 Ba1 104.12(11) . 2_646 ?
Cl1 O4 Ba1 103.23(12) . 2_646 ?
Cl2 O5 Ba1 101.86(11) . . ?
Cl2 O6 Ba1 103.16(12) . . ?
C1 N1 H1 109.0 . . ?
C1 N1 C5 110.4(4) . . ?
C1 N1 C7 110.3(5) . . ?
C5 N1 H1 109.0 . . ?
C7 N1 H1 109.0 . . ?
C7 N1 C5 109.2(6) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.6(5) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.5(5) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3 110.4 . . ?
C2 C3 C4 109.7(4) . . ?
C2 C3 C6 107.9(4) . . ?
C4 C3 H3 110.4 . . ?
C6 C3 H3 110.4 . . ?
C6 C3 C4 108.1(5) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C3 C4 C5 109.4(4) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N1 C5 C4 109.3(4) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C3 C6 C7 110.3(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N1 C7 C6 108.5(4) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O5 0.98 2.26 3.128(6) 146.3 . yes
N1 H1 O7 0.98 2.49 3.140(6) 123.3 . yes

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 Cl1 O1 Ba1 -179.78(3) 2_646 . . . ?
Ba1 Cl1 O2 Ba1 179.86(2) 2_646 . . . ?
Ba1 Cl1 O3 Ba1 174.06(3) . . . 2_646 ?
Ba1 Cl1 O4 Ba1 -174.09(3) . . . 2_646 ?
O1 Cl1 O2 Ba1 0.67(16) . . . . ?
O1 Cl1 O3 Ba1 -120.99(13) . . . 2_646 ?
O1 Cl1 O4 Ba1 121.10(13) . . . 2_646 ?
O2 Cl1 O1 Ba1 -0.60(14) . . . . ?
O2 Cl1 O3 Ba1 120.55(12) . . . 2_646 ?
O2 Cl1 O4 Ba1 -120.10(12) . . . 2_646 ?
O3 Cl1 O1 Ba1 -120.77(11) . . . . ?
O3 Cl1 O2 Ba1 121.29(13) . . . . ?
O3 Cl1 O4 Ba1 0.12(16) . . . 2_646 ?
O4 Cl1 O1 Ba1 120.32(12) . . . . ?
O4 Cl1 O2 Ba1 -120.14(13) . . . . ?
O4 Cl1 O3 Ba1 -0.12(17) . . . 2_646 ?
O5 Cl2 O6 Ba1 -4.48(16) . . . . ?
O6 Cl2 O5 Ba1 4.43(16) . . . . ?
O7 Cl2 O5 Ba1 123.08(16) . . . . ?
O7 Cl2 O6 Ba1 -122.27(15) . . . . ?
O8 Cl2 O5 Ba1 -115.94(17) . . . . ?
O8 Cl2 O6 Ba1 115.73(16) . . . . ?
N1 C1 C2 C3 3.4(7) . . . . ?
C1 N1 C5 C4 -62.5(6) . . . . ?
C1 N1 C7 C6 57.4(7) . . . . ?
C1 C2 C3 C4 -60.6(7) . . . . ?
C1 C2 C3 C6 56.9(7) . . . . ?
C2 C3 C4 C5 55.4(6) . . . . ?
C2 C3 C6 C7 -61.6(7) . . . . ?
C3 C4 C5 N1 4.4(7) . . . . ?
C3 C6 C7 N1 4.8(8) . . . . ?
C4 C3 C6 C7 57.0(7) . . . . ?
C5 N1 C1 C2 58.0(6) . . . . ?
C5 N1 C7 C6 -64.1(7) . . . . ?
C6 C3 C4 C5 -62.0(6) . . . . ?
C7 N1 C1 C2 -62.8(6) . . . . ?
C7 N1 C5 C4 59.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
