# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_gr11_trp
_database_code_depnum_ccdc_archive 'CCDC 2332909'
loop_
_audit_author_name
_audit_author_address
'Dominik Spahr'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        'barium(II) hydrocarbonate'
_chemical_formula_moiety         'C9 H8 Ba O23, C H2 O3'
_chemical_formula_sum            'C10 H10 Ba O26'
_chemical_formula_weight         683.52
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ba C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0010 0.0002 '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 -1.0699 2.8099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0010 0.0008 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.346(2)
_cell_length_b                   6.377(2)
_cell_length_c                   8.1914(18)
_cell_angle_alpha                89.77(2)
_cell_angle_beta                 89.66(2)
_cell_angle_gamma                60.72(4)
_cell_volume                     289.14(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.1850
_cell_measurement_theta_min      1.7990
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.67a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             334
_exptl_crystal_preparation       'high-pressure high-temperature synthesis'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.444
_diffrn_reflns_Laue_measured_fraction_max 0.261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1097
_diffrn_reflns_point_group_measured_fraction_full 0.444
_diffrn_reflns_point_group_measured_fraction_max 0.261
_diffrn_reflns_theta_full        10.500
_diffrn_reflns_theta_max         17.529
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_pressure         40000000
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Flat panel'
_diffrn_detector_area_resol_mean 5.0
_diffrn_detector_type            'Perkin Elmer XRD1621'
_diffrn_measured_fraction_theta_full 0.444
_diffrn_measured_fraction_theta_max 0.261
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -18.00  32.50   0.50    1.00   0.00   0.00   0.00    --   101
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'customized ω-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_axis[1]    matrixX
_diffrn_orient_matrix_axis[2]    matrixY
_diffrn_orient_matrix_axis[3]    matrixZ
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0229269000
_diffrn_orient_matrix_UB_12      0.0260425000
_diffrn_orient_matrix_UB_13      -0.0133840000
_diffrn_orient_matrix_UB_21      0.0313786000
_diffrn_orient_matrix_UB_22      -0.0413976000
_diffrn_orient_matrix_UB_23      -0.0197400000
_diffrn_orient_matrix_UB_31      -0.0351029000
_diffrn_orient_matrix_UB_32      0.0180285000
_diffrn_orient_matrix_UB_33      -0.0261519000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2899
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRAIII, Beamline P02.2'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.443
_reflns_Friedel_fraction_max     0.260
_reflns_number_gt                886
_reflns_number_total             1097
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlis171 .NET)'
_computing_data_reduction        'CrysAlisPro 1.171.43.67a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      0.861
_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)+(0.1275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(1)
 0.32(6) -0.00(5) -0.02(6)
2. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 O4A-C4A \\sim O7A-C4A
 with sigma of 0.02
 O7B-C4B \\sim O4B-C4B
 with sigma of 0.02
 O6B-C4B \\sim O7B-C4B \\sim O4B-C4B
 with sigma of 0.02
 O6A-C4A \\sim O4A-C4A \\sim O7A-C4A
 with sigma of 0.02
 O4A-C1A \\sim O6A-C3A \\sim O7A-C2A
 with sigma of 0.02
 O6B-C3B \\sim O7B-C2B \\sim O4B-C1B
 with sigma of 0.02
 O5B-C3B \\sim O3B-C3B \\sim O3B-C1B \\sim O2B-C1B \\sim O2B-C2B \\sim O5B-C2B
 with sigma of 0.02
 O3A-C1A \\sim O2A-C1A \\sim O3A-C3A \\sim O5A-C3A \\sim O5A-C2A \\sim O2A-C2A
 with sigma of 0.02
 O9B-C3B \\sim O10B-C4B \\sim O8B-C2B
 with sigma of 0.1
 O8A-C2A \\sim O9A-C3A \\sim O10A-C4A
 with sigma of 0.1
 O51B-C5B \\sim O52B-C5B \\sim O53B-C5B
 with sigma of 0.1
 O52A-C5A \\sim O53A-C5A \\sim O51A-C5A
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B) = Uanis(O8B) = Uanis(O10B) = Uanis(O9B) = Uanis(O10A) =
Uanis(O9A) = Uanis(O8A)
Uanis(O2A) = Uanis(O2B) = Uanis(O3A) = Uanis(O3B) = Uanis(O4A) = Uanis(O4B) =
Uanis(O5A) = Uanis(O5B) = Uanis(O6A) = Uanis(O6B) = Uanis(O7A) = Uanis(O7B)
Uanis(C1A) = Uanis(C1B) = Uanis(C3B) = Uanis(C2B) = Uanis(C4B) = Uanis(C2A) =
Uanis(C3A) = Uanis(C4A)
Uanis(C5A) = Uanis(C5B)
Uanis(O53B) = Uanis(O51B) = Uanis(O52B) = Uanis(O53A) = Uanis(O52A) =
Uanis(O51A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Ba2(0.66667) Ba1(0.33333)
7.a Tetrahedral OH refined with riding coordinates:
 O1A(H1A), O51B(H51B), O8A(H8A), O10B(H10B), O52A(H52A), O10A(H10A), O9B(H9B),
 O51A(H51A), O1B(H1B)
7.b Idealised tetrahedral OH refined as rotating group:
 O9A(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.8103(8) 0.7276(8) 0.3748(5) 0.0171(8) Uani 0.6667 1 d . . P . .
O53B O 0.664(4) 0.461(3) 0.337(2) 0.024(4) Uani 1 1 d D . . . .
O8B O 0.833(5) 0.475(4) 0.619(2) 0.031(2) Uani 1 1 d D . . . .
O2B O 0.657(4) 0.450(4) 0.8434(19) 0.030(2) Uani 1 1 d D . . . .
O1A O 1.140(5) 0.064(5) -0.320(3) 0.031(2) Uani 1 1 d . . . . .
H1A H 1.064665 0.200875 -0.357411 0.046 Uiso 1 1 calc R U . . .
C3B C 0.262(4) 0.575(4) 0.695(2) 0.030(2) Uani 1 1 d D . . . .
O4B O 0.515(4) 0.183(3) 0.849(3) 0.030(2) Uani 1 1 d D . . . .
Ba1 Ba 0.810(2) 0.7252(17) 0.8780(12) 0.0180(16) Uani 0.3333 1 d . . P . .
O51B O 0.246(4) 0.550(3) 0.369(3) 0.024(4) Uani 1 1 d D . . . .
H51B H 0.171126 0.515486 0.303691 0.036 Uiso 1 1 calc R U . . .
O3B O 0.250(5) 0.567(5) 0.857(3) 0.030(2) Uani 1 1 d D . . . .
O7B O 0.715(4) 0.214(4) 0.624(3) 0.030(2) Uani 1 1 d D . . . .
O8A O 1.560(5) -0.307(4) 0.132(3) 0.031(2) Uani 1 1 d D . . . .
H8A H 1.516318 -0.353563 0.212279 0.046 Uiso 1 1 calc R U . . .
C1B C 0.480(3) 0.411(4) 0.901(3) 0.030(2) Uani 1 1 d D . . . .
O52B O 0.528(4) 0.187(4) 0.349(3) 0.024(4) Uani 1 1 d D . . . .
O10B O 0.560(5) -0.025(4) 0.626(3) 0.031(2) Uani 1 1 d D . . . .
H10B H 0.463591 -0.058448 0.670354 0.046 Uiso 1 1 calc R U . . .
C3A C 0.954(4) 0.037(4) 0.055(2) 0.030(2) Uani 1 1 d D . . . .
C4A C 1.109(4) 0.296(4) 0.056(2) 0.030(2) Uani 1 1 d D . . . .
O5B O 0.433(3) 0.621(3) 0.638(2) 0.030(2) Uani 1 1 d D . . . .
C1A C 1.150(4) 0.074(4) -0.171(3) 0.030(2) Uani 1 1 d D . . . .
O9A O 0.792(5) -0.015(5) 0.104(2) 0.031(2) Uani 1 1 d D . . . .
H9A H 0.657662 0.097489 0.083485 0.046 Uiso 1 1 calc R U . . .
O53A O 1.129(4) 0.273(4) 0.393(3) 0.024(4) Uani 1 1 d D . . . .
O52A O 0.979(4) 0.057(3) 0.371(3) 0.024(4) Uani 1 1 d D . . . .
H52A H 0.857678 0.189694 0.376845 0.036 Uiso 1 1 calc R U . . .
O7A O 1.317(5) 0.103(4) 0.119(3) 0.030(2) Uani 1 1 d D . . . .
O10A O 1.055(5) 0.508(4) 0.116(3) 0.031(2) Uani 1 1 d D . . . .
H10A H 1.053993 0.595511 0.041947 0.046 Uiso 1 1 calc R U . . .
O5A O 1.176(3) -0.146(4) 0.119(3) 0.030(2) Uani 1 1 d D . . . .
O6A O 0.937(4) 0.240(4) 0.114(2) 0.030(2) Uani 1 1 d D . . . .
O4A O 1.094(4) 0.292(3) -0.113(3) 0.030(2) Uani 1 1 d D . . . .
C2A C 1.377(4) -0.118(4) 0.072(2) 0.030(2) Uani 1 1 d D . . . .
O9B O 0.044(5) 0.730(4) 0.641(2) 0.031(2) Uani 1 1 d D . . . .
H9B H -0.057131 0.704426 0.687355 0.046 Uiso 1 1 calc R U . . .
O3A O 0.963(4) 0.024(3) -0.119(2) 0.030(2) Uani 1 1 d D . . . .
O2A O 1.359(5) -0.124(5) -0.100(2) 0.030(2) Uani 1 1 d D . . . .
O51A O 1.334(4) -0.137(3) 0.404(2) 0.024(4) Uani 1 1 d D . . . .
H51A H 1.288340 -0.235478 0.390180 0.036 Uiso 1 1 calc R U . . .
O6B O 0.292(4) 0.358(4) 0.632(3) 0.030(2) Uani 1 1 d D . . . .
C4B C 0.523(4) 0.180(4) 0.677(2) 0.030(2) Uani 1 1 d D . . . .
O1B O 0.468(6) 0.397(6) 1.075(3) 0.031(2) Uani 1 1 d . . . . .
H1B H 0.597614 0.368481 1.114749 0.046 Uiso 1 1 calc R U . . .
C2B C 0.651(4) 0.447(4) 0.680(2) 0.030(2) Uani 1 1 d D . . . .
C5A C 1.155(4) 0.079(4) 0.377(4) 0.026(5) Uani 1 1 d D . . . .
C5B C 0.490(5) 0.412(4) 0.339(3) 0.026(5) Uani 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 4.122(10) . ?
Ba2 Ba1 4.070(10) 1_554 ?
Ba2 O51B 2.42(2) 1_655 ?
Ba2 H51B 2.09(2) 1_655 ?
Ba2 O52B 2.59(2) 1_565 ?
Ba2 O9B 2.65(2) 1_655 ?
Ba2 H9B 2.680(17) 1_655 ?
O53B C5B 1.28(4) . ?
O8B C2B 1.35(5) . ?
O2B C1B 1.353(18) . ?
O2B C2B 1.341(16) . ?
O1A H1A 0.8200 . ?
O1A C1A 1.23(3) . ?
C3B Ba1 2.94(3) 1_455 ?
C3B O3B 1.335(18) . ?
C3B O5B 1.338(18) . ?
C3B O9B 1.32(3) . ?
C3B O6B 1.40(3) . ?
O4B Ba1 2.597(18) 1_545 ?
O4B C1B 1.42(3) . ?
O4B C4B 1.41(2) . ?
Ba1 O8A 2.68(4) 1_466 ?
Ba1 C3A 2.96(3) 1_566 ?
Ba1 C4A 2.85(2) 1_556 ?
Ba1 H10A 1.91(2) 1_556 ?
Ba1 C2A 2.89(3) 1_466 ?
Ba1 H9B 1.74(3) 1_655 ?
Ba1 O3A 2.52(3) 1_566 ?
Ba1 O2A 2.54(4) 1_466 ?
Ba1 C4B 3.04(2) 1_565 ?
Ba1 C2B 2.93(3) . ?
O51B H51B 0.8200 . ?
O51B C5B 1.38(3) . ?
O3B C1B 1.353(16) . ?
O7B C4B 1.40(2) . ?
O7B C2B 1.41(3) . ?
O8A H8A 0.8200 . ?
O8A C2A 1.30(2) . ?
C1B O1B 1.44(4) . ?
O52B C5B 1.34(4) . ?
O10B H10B 0.8200 . ?
O10B C4B 1.28(4) . ?
C3A O9A 1.29(5) . ?
C3A O5A 1.420(14) . ?
C3A O6A 1.33(3) . ?
C3A O3A 1.427(16) . ?
C4A O7A 1.39(2) . ?
C4A O10A 1.31(4) . ?
C4A O6A 1.39(2) . ?
C4A O4A 1.39(2) . ?
O5B C2B 1.333(15) . ?
C1A O4A 1.34(3) . ?
C1A O3A 1.435(18) . ?
C1A O2A 1.436(16) . ?
O9A H9A 0.8200 . ?
O53A C5A 1.18(3) . ?
O52A H52A 0.8200 . ?
O52A C5A 1.19(3) . ?
O7A C2A 1.32(3) . ?
O10A H10A 0.8200 . ?
O5A C2A 1.422(18) . ?
C2A O2A 1.418(15) . ?
O9B H9B 0.8200 . ?
O51A H51A 0.8200 . ?
O51A C5A 1.30(2) . ?
O6B C4B 1.40(2) . ?
O1B H1B 0.8200 . ?

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
Ba1 Ba2 Ba1 179.5(5) 1_554 . ?
Ba1 Ba2 H51B 105.9(6) . 1_655 ?
Ba1 Ba2 H51B 74.0(6) 1_554 1_655 ?
Ba1 Ba2 H9B 17.0(9) . 1_655 ?
Ba1 Ba2 H9B 163.2(9) 1_554 1_655 ?
O51B Ba2 Ba1 90.8(6) 1_655 . ?
O51B Ba2 Ba1 89.3(6) 1_655 1_554 ?
O51B Ba2 H51B 19.2(2) 1_655 1_655 ?
O51B Ba2 O52B 121.8(10) 1_655 1_565 ?
O51B Ba2 O9B 60.0(8) 1_655 1_655 ?
O51B Ba2 H9B 74.4(9) 1_655 1_655 ?
H51B Ba2 H9B 90.7 1_655 1_655 ?
O52B Ba2 Ba1 85.5(5) 1_565 1_554 ?
O52B Ba2 Ba1 94.8(5) 1_565 . ?
O52B Ba2 H51B 130.0(12) 1_565 1_655 ?
O52B Ba2 O9B 98.1(7) 1_565 1_655 ?
O52B Ba2 H9B 99.5(6) 1_565 1_655 ?
O9B Ba2 Ba1 146.0(9) 1_655 1_554 ?
O9B Ba2 Ba1 34.3(9) 1_655 . ?
O9B Ba2 H51B 78.1(8) 1_655 1_655 ?
O9B Ba2 H9B 17.69(12) 1_655 1_655 ?
C2B O2B C1B 108(2) . . ?
C1A O1A H1A 109.5 . . ?
O3B C3B Ba1 56.2(14) . 1_455 ?
O3B C3B O5B 115(3) . . ?
O3B C3B O6B 109(2) . . ?
O5B C3B Ba1 150.1(14) . 1_455 ?
O5B C3B O6B 111(2) . . ?
O9B C3B Ba1 55.1(19) . 1_455 ?
O9B C3B O3B 108(2) . . ?
O9B C3B O5B 113(3) . . ?
O9B C3B O6B 101(2) . . ?
O6B C3B Ba1 99(2) . 1_455 ?
C1B O4B Ba1 142.1(14) . 1_545 ?
C4B O4B Ba1 94.2(12) . 1_545 ?
C4B O4B C1B 108(2) . . ?
Ba2 Ba1 Ba2 179.5(5) 1_556 . ?
Ba2 Ba1 H10A 134.9(11) . 1_556 ?
Ba2 Ba1 H10A 45.1(10) 1_556 1_556 ?
Ba2 Ba1 H9B 26.7(11) . 1_655 ?
Ba2 Ba1 H9B 153.1(13) 1_556 1_655 ?
C3B Ba1 Ba2 120.3(5) 1_655 1_556 ?
C3B Ba1 Ba2 59.6(4) 1_655 . ?
C3B Ba1 C3A 84.1(9) 1_655 1_566 ?
C3B Ba1 H10A 76.2(12) 1_655 1_556 ?
C3B Ba1 H9B 33.6(9) 1_655 1_655 ?
C3B Ba1 C4B 94.1(8) 1_655 1_565 ?
O4B Ba1 Ba2 84.6(6) 1_565 . ?
O4B Ba1 Ba2 95.1(5) 1_565 1_556 ?
O4B Ba1 C3B 111.8(11) 1_565 1_655 ?
O4B Ba1 O8A 91.7(9) 1_565 1_466 ?
O4B Ba1 C3A 65.0(6) 1_565 1_566 ?
O4B Ba1 C4A 154.2(8) 1_565 1_556 ?
O4B Ba1 H10A 122.5(9) 1_565 1_556 ?
O4B Ba1 C2A 67.6(11) 1_565 1_466 ?
O4B Ba1 H9B 93.4(11) 1_565 1_655 ?
O4B Ba1 C4B 27.5(5) 1_565 1_565 ?
O4B Ba1 C2B 111.0(6) 1_565 . ?
O8A Ba1 Ba2 140.9(8) 1_466 . ?
O8A Ba1 Ba2 39.4(7) 1_466 1_556 ?
O8A Ba1 C3B 152.2(6) 1_466 1_655 ?
O8A Ba1 C3A 93.4(10) 1_466 1_566 ?
O8A Ba1 C4A 70.9(7) 1_466 1_556 ?
O8A Ba1 H10A 78.8(14) 1_466 1_556 ?
O8A Ba1 C2A 26.6(6) 1_466 1_466 ?
O8A Ba1 H9B 165(2) 1_466 1_655 ?
O8A Ba1 C4B 113.0(7) 1_466 1_565 ?
O8A Ba1 C2B 89.6(11) 1_466 . ?
C3A Ba1 Ba2 119.5(8) 1_566 . ?
C3A Ba1 Ba2 60.1(6) 1_566 1_556 ?
C3A Ba1 H10A 59.3(10) 1_566 1_556 ?
C3A Ba1 H9B 101.3(16) 1_566 1_655 ?
C3A Ba1 C4B 82.2(7) 1_566 1_565 ?
C4A Ba1 Ba2 59.4(5) 1_556 1_556 ?
C4A Ba1 Ba2 120.9(5) 1_556 . ?
C4A Ba1 C3B 81.9(8) 1_556 1_655 ?
C4A Ba1 C3A 96.4(7) 1_556 1_566 ?
C4A Ba1 H10A 37.3(12) 1_556 1_556 ?
C4A Ba1 C2A 97.4(9) 1_556 1_466 ?
C4A Ba1 H9B 108.3(9) 1_556 1_655 ?
C4A Ba1 C4B 175.9(13) 1_556 1_565 ?
C4A Ba1 C2B 88.3(8) 1_556 . ?
H10A Ba1 H9B 109.8 1_556 1_655 ?
C2A Ba1 Ba2 56.9(4) 1_466 1_556 ?
C2A Ba1 Ba2 123.2(5) 1_466 . ?
C2A Ba1 C3B 176.8(8) 1_466 1_655 ?
C2A Ba1 C3A 92.9(8) 1_466 1_566 ?
C2A Ba1 H10A 101.3(13) 1_466 1_556 ?
C2A Ba1 H9B 148.9(10) 1_466 1_655 ?
C2A Ba1 C4B 86.6(8) 1_466 1_565 ?
C2A Ba1 C2B 88.0(9) 1_466 . ?
O3A Ba1 Ba2 88.9(5) 1_566 1_556 ?
O3A Ba1 Ba2 90.7(6) 1_566 . ?
O3A Ba1 C3B 65.3(8) 1_566 1_655 ?
O3A Ba1 O4B 59.0(8) 1_566 1_565 ?
O3A Ba1 O8A 120.4(9) 1_566 1_466 ?
O3A Ba1 C3A 28.8(5) 1_566 1_566 ?
O3A Ba1 C4A 113.1(8) 1_566 1_556 ?
O3A Ba1 H10A 77.6(14) 1_566 1_556 ?
O3A Ba1 C2A 112.4(7) 1_566 1_466 ?
O3A Ba1 H9B 73.8(15) 1_566 1_655 ?
O3A Ba1 O2A 119.4(9) 1_566 1_466 ?
O3A Ba1 C4B 64.0(7) 1_566 1_565 ?
O3A Ba1 C2B 146.9(10) 1_566 . ?
O2A Ba1 Ba2 93.8(5) 1_466 . ?
O2A Ba1 Ba2 86.3(5) 1_466 1_556 ?
O2A Ba1 C3B 153.4(7) 1_466 1_655 ?
O2A Ba1 O4B 61.5(12) 1_466 1_565 ?
O2A Ba1 O8A 51.5(7) 1_466 1_466 ?
O2A Ba1 C3A 112.1(8) 1_466 1_566 ?
O2A Ba1 C4A 115.3(11) 1_466 1_556 ?
O2A Ba1 H10A 130.0(14) 1_466 1_556 ?
O2A Ba1 C2A 29.4(5) 1_466 1_466 ?
O2A Ba1 H9B 120.0(12) 1_466 1_655 ?
O2A Ba1 C4B 68.7(11) 1_466 1_565 ?
O2A Ba1 C2B 67.0(8) 1_466 . ?
C4B Ba1 Ba2 122.5(5) 1_565 1_556 ?
C4B Ba1 Ba2 57.1(5) 1_565 . ?
C4B Ba1 H10A 140.8(15) 1_565 1_556 ?
C4B Ba1 H9B 68.4(8) 1_565 1_655 ?
C2B Ba1 Ba2 56.3(7) . . ?
C2B Ba1 Ba2 124.2(8) . 1_556 ?
C2B Ba1 C3B 95.1(8) . 1_655 ?
C2B Ba1 C3A 175.1(9) . 1_566 ?
C2B Ba1 H10A 125.3(11) . 1_556 ?
C2B Ba1 H9B 75.7(15) . 1_655 ?
C2B Ba1 C4B 93.0(7) . 1_565 ?
Ba2 O51B H51B 56.9 1_455 . ?
C5B O51B Ba2 166.1(18) . 1_455 ?
C5B O51B H51B 109.5 . . ?
C3B O3B Ba1 97.0(16) . 1_455 ?
C3B O3B C1B 103(2) . . ?
C1B O3B Ba1 152(3) . 1_455 ?
C4B O7B C2B 104(2) . . ?
Ba2 O8A Ba1 100.2(15) 1_645 1_644 ?
Ba2 O8A H8A 75.5 1_645 . ?
Ba1 O8A H8A 164.2 1_644 . ?
C2A O8A Ba2 120.9(19) . 1_645 ?
C2A O8A Ba1 86(2) . 1_644 ?
C2A O8A H8A 109.5 . . ?
O2B C1B O4B 111(2) . . ?
O2B C1B O3B 118(2) . . ?
O2B C1B O1B 115(3) . . ?
O4B C1B O1B 103(3) . . ?
O3B C1B O4B 104(2) . . ?
O3B C1B O1B 104(2) . . ?
C5B O52B Ba2 152(2) . 1_545 ?
Ba2 O10B Ba1 104.2(5) 1_545 1_545 ?
Ba2 O10B H10B 119.9 1_545 . ?
Ba1 O10B H10B 78.8 1_545 . ?
C4B O10B Ba2 129(3) . 1_545 ?
C4B O10B Ba1 96.5(13) . 1_545 ?
C4B O10B H10B 109.5 . . ?
O9A C3A Ba1 54.9(12) . 1_544 ?
O9A C3A O5A 106(2) . . ?
O9A C3A O6A 116(2) . . ?
O9A C3A O3A 107(2) . . ?
O5A C3A Ba1 98.0(15) . 1_544 ?
O5A C3A O3A 109.1(16) . . ?
O6A C3A Ba1 158.0(12) . 1_544 ?
O6A C3A O5A 104.0(19) . . ?
O6A C3A O3A 114(2) . . ?
O3A C3A Ba1 58.6(15) . 1_544 ?
O7A C4A Ba1 160(3) . 1_554 ?
O7A C4A O4A 114(2) . . ?
O10A C4A Ba1 59.3(12) . 1_554 ?
O10A C4A O7A 116(2) . . ?
O10A C4A O6A 107(3) . . ?
O10A C4A O4A 114(2) . . ?
O6A C4A Ba1 100.4(14) . 1_554 ?
O6A C4A O7A 100(3) . . ?
O6A C4A O4A 105(3) . . ?
O4A C4A Ba1 59.3(9) . 1_554 ?
C2B O5B C3B 110(3) . . ?
O1A C1A O4A 114(3) . . ?
O1A C1A O3A 102(3) . . ?
O1A C1A O2A 114(2) . . ?
O4A C1A O3A 107(2) . . ?
O4A C1A O2A 115(2) . . ?
O3A C1A O2A 101(2) . . ?
Ba2 O9A H9A 114.3 1_545 . ?
Ba1 O9A Ba2 103.5(13) 1_544 1_545 ?
Ba1 O9A H9A 96.9 1_544 . ?
C3A O9A Ba2 126.8(13) . 1_545 ?
C3A O9A Ba1 99.7(14) . 1_544 ?
C3A O9A H9A 109.5 . . ?
Ba2 O52A H52A 105.6 1_545 . ?
C5A O52A Ba2 144.6(12) . 1_545 ?
C5A O52A H52A 109.5 . . ?
C2A O7A C4A 119(2) . . ?
Ba1 O10A H10A 40.6 1_554 . ?
C4A O10A Ba1 93.3(12) . 1_554 ?
C4A O10A H10A 109.5 . . ?
C3A O5A C2A 113(2) . . ?
C3A O6A C4A 115(2) . . ?
C4A O4A Ba1 91.5(13) . 1_554 ?
C1A O4A Ba1 146.4(15) . 1_554 ?
C1A O4A C4A 113(2) . . ?
O8A C2A Ba1 68(2) . 1_644 ?
O8A C2A O7A 123(2) . . ?
O8A C2A O5A 103(3) . . ?
O8A C2A O2A 113.6(17) . . ?
O7A C2A Ba1 105(2) . 1_644 ?
O7A C2A O5A 104(2) . . ?
O7A C2A O2A 110(2) . . ?
O5A C2A Ba1 149.3(13) . 1_644 ?
O2A C2A Ba1 61.6(16) . 1_644 ?
O2A C2A O5A 100(3) . . ?
Ba2 O9B H9B 83.3 1_455 . ?
C3B O9B Ba2 131.0(12) . 1_455 ?
C3B O9B Ba1 98.4(19) . 1_455 ?
C3B O9B H9B 109.5 . . ?
Ba1 O9B Ba2 108.1(15) 1_455 1_455 ?
Ba1 O9B H9B 26.4 1_455 . ?
C3A O3A Ba1 92.6(18) . 1_544 ?
C3A O3A C1A 107(2) . . ?
C1A O3A Ba1 146.0(12) . 1_544 ?
C1A O2A Ba1 134(3) . 1_644 ?
C2A O2A Ba1 89.0(17) . 1_644 ?
C2A O2A C1A 115.7(19) . . ?
Ba2 O51A H51A 119.8 1_645 . ?
C5A O51A Ba2 125(3) . 1_645 ?
C5A O51A H51A 109.5 . . ?
C3B O6B C4B 106(2) . . ?
O4B C4B Ba1 58.3(9) . 1_545 ?
O7B C4B O4B 109(2) . . ?
O7B C4B Ba1 98.7(14) . 1_545 ?
O10B C4B O4B 109(2) . . ?
O10B C4B Ba1 58.7(12) . 1_545 ?
O10B C4B O7B 109(3) . . ?
O10B C4B O6B 110(2) . . ?
O6B C4B O4B 104.0(19) . . ?
O6B C4B Ba1 145(2) . 1_545 ?
O6B C4B O7B 116(3) . . ?
C1B O1B H1B 109.5 . . ?
O8B C2B Ba1 63.3(12) . . ?
O8B C2B O7B 102(2) . . ?
O2B C2B O8B 109(2) . . ?
O2B C2B Ba1 53.9(15) . . ?
O2B C2B O7B 110.3(19) . . ?
O7B C2B Ba1 144.4(12) . . ?
O5B C2B O8B 114(3) . . ?
O5B C2B O2B 105.9(17) . . ?
O5B C2B Ba1 99.6(15) . . ?
O5B C2B O7B 116(2) . . ?
O53A C5A O52A 118(2) . . ?
O53A C5A O51A 134(3) . . ?
O52A C5A O51A 105(3) . . ?
O53B C5B O51B 133(3) . . ?
O53B C5B O52B 122(2) . . ?
O52B C5B O51B 103(3) . . ?

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
O51B H51B O53A 0.82 1.84 2.23(5) 107.9 1_455 yes
O51B H51B O10A 0.82 1.72 2.49(3) 156.1 1_455 yes
O8A H8A O53B 0.82 1.49 2.11(3) 129.6 1_645 yes
O8A H8A O51A 0.82 2.04 2.58(3) 123.3 . yes
O9A H9A O4B 0.82 2.08 2.62(3) 123.5 1_554 yes
O9A H9A O52B 0.82 2.29 2.53(3) 96.8 . yes
O9A H9A O1B 0.82 1.69 2.43(3) 149.2 1_554 yes
O9B H9B O8B 0.82 1.98 2.56(6) 126.9 1_455 yes
O1B H1B O53B 0.82 2.02 2.61(3) 128.6 1_556 yes
O1B H1B O8A 0.82 1.97 2.28(6) 101.7 1_466 yes
O1B H1B O6A 0.82 1.89 2.66(4) 154.6 1_556 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
Ba2 O51B C5B O53B 147(8) 1_455 . . . ?
Ba2 O51B C5B O52B -47(10) 1_455 . . . ?
Ba2 O8A C2A Ba1 99(3) 1_645 . . 1_644 ?
Ba2 O8A C2A O7A 5(5) 1_645 . . . ?
Ba2 O8A C2A O5A -112(3) 1_645 . . . ?
Ba2 O8A C2A O2A 141(3) 1_645 . . . ?
Ba2 O52B C5B O53B 3(6) 1_545 . . . ?
Ba2 O52B C5B O51B -165(3) 1_545 . . . ?
Ba2 O10B C4B O4B -144.3(17) 1_545 . . . ?
Ba2 O10B C4B Ba1 -114(2) 1_545 . . 1_545 ?
Ba2 O10B C4B O7B -25(2) 1_545 . . . ?
Ba2 O10B C4B O6B 102(3) 1_545 . . . ?
Ba2 O52A C5A O53A -170(2) 1_545 . . . ?
Ba2 O52A C5A O51A -6(5) 1_545 . . . ?
Ba2 O51A C5A O53A -33(5) 1_645 . . . ?
Ba2 O51A C5A O52A 166.8(17) 1_645 . . . ?
O1A C1A O4A Ba1 47(6) . . . 1_554 ?
O1A C1A O4A C4A -179(3) . . . . ?
O1A C1A O3A Ba1 59(3) . . . 1_544 ?
O1A C1A O3A C3A -178.4(16) . . . . ?
O1A C1A O2A Ba1 64(4) . . . 1_644 ?
O1A C1A O2A C2A 179(4) . . . . ?
C3B O3B C1B O2B 52(3) . . . . ?
C3B O3B C1B O4B -71(3) . . . . ?
C3B O3B C1B O1B -179(3) . . . . ?
C3B O5B C2B O8B 176.6(15) . . . . ?
C3B O5B C2B O2B -63(3) . . . . ?
C3B O5B C2B Ba1 -118.4(16) . . . . ?
C3B O5B C2B O7B 59(3) . . . . ?
C3B O6B C4B O4B 61(3) . . . . ?
C3B O6B C4B Ba1 115(3) . . . 1_545 ?
C3B O6B C4B O7B -58(3) . . . . ?
C3B O6B C4B O10B 178(3) . . . . ?
Ba1 C3B O3B C1B 160(3) 1_455 . . . ?
Ba1 C3B O5B C2B 128(2) 1_455 . . . ?
Ba1 C3B O9B Ba2 -123(4) 1_455 . . 1_455 ?
Ba1 C3B O6B C4B -126(2) 1_455 . . . ?
Ba1 O4B C1B O2B 64(4) 1_545 . . . ?
Ba1 O4B C1B O3B -168(3) 1_545 . . . ?
Ba1 O4B C1B O1B -59(4) 1_545 . . . ?
Ba1 O4B C4B O7B -88.5(18) 1_545 . . . ?
Ba1 O4B C4B O10B 30(2) 1_545 . . . ?
Ba1 O4B C4B O6B 147(2) 1_545 . . . ?
Ba1 O3B C1B O2B -172(3) 1_455 . . . ?
Ba1 O3B C1B O4B 64(4) 1_455 . . . ?
Ba1 O3B C1B O1B -44(5) 1_455 . . . ?
Ba1 O8A C2A O7A -94(3) 1_644 . . . ?
Ba1 O8A C2A O5A 149.1(13) 1_644 . . . ?
Ba1 O8A C2A O2A 42(3) 1_644 . . . ?
Ba1 O10B C4B O4B -30(2) 1_545 . . . ?
Ba1 O10B C4B O7B 89(2) 1_545 . . . ?
Ba1 O10B C4B O6B -143(2) 1_545 . . . ?
Ba1 C3A O9A Ba2 115.0(18) 1_544 . . 1_545 ?
Ba1 C3A O5A C2A 122.6(15) 1_544 . . . ?
Ba1 C3A O6A C4A -117(5) 1_544 . . . ?
Ba1 C3A O3A C1A -151.7(14) 1_544 . . . ?
Ba1 C4A O7A C2A -114(6) 1_554 . . . ?
Ba1 C4A O6A C3A 114.4(16) 1_554 . . . ?
Ba1 C4A O4A C1A -156(3) 1_554 . . . ?
Ba1 C2A O2A C1A -139(4) 1_644 . . . ?
O3B C3B O5B C2B 63(2) . . . . ?
O3B C3B O9B Ba2 -144(3) . . . 1_455 ?
O3B C3B O9B Ba1 -21(3) . . . 1_455 ?
O3B C3B O6B C4B -69(3) . . . . ?
O8A C2A O2A Ba1 -45(4) . . . 1_644 ?
O8A C2A O2A C1A 176(4) . . . . ?
C1B O2B C2B O8B -177.3(16) . . . . ?
C1B O2B C2B Ba1 150.1(17) . . . . ?
C1B O2B C2B O7B -66(2) . . . . ?
C1B O2B C2B O5B 60(3) . . . . ?
C1B O4B C4B Ba1 149(2) . . . 1_545 ?
C1B O4B C4B O7B 60(2) . . . . ?
C1B O4B C4B O10B 179(2) . . . . ?
C1B O4B C4B O6B -64(3) . . . . ?
C3A O5A C2A Ba1 -108(2) . . . 1_644 ?
C3A O5A C2A O8A -175.9(15) . . . . ?
C3A O5A C2A O7A 55(2) . . . . ?
C3A O5A C2A O2A -59(2) . . . . ?
C4A O7A C2A Ba1 111(3) . . . 1_644 ?
C4A O7A C2A O8A -176(4) . . . . ?
C4A O7A C2A O5A -60(3) . . . . ?
C4A O7A C2A O2A 46(4) . . . . ?
O5B C3B O3B Ba1 147.2(16) . . . 1_455 ?
O5B C3B O3B C1B -52(3) . . . . ?
O5B C3B O9B Ba2 88(4) . . . 1_455 ?
O5B C3B O9B Ba1 -148.7(16) . . . 1_455 ?
O5B C3B O6B C4B 58(3) . . . . ?
O9A C3A O5A C2A 178.3(14) . . . . ?
O9A C3A O6A C4A -178.2(16) . . . . ?
O9A C3A O3A Ba1 -26.3(15) . . . 1_544 ?
O9A C3A O3A C1A -178.1(15) . . . . ?
O7A C4A O10A Ba1 158(3) . . . 1_554 ?
O7A C4A O6A C3A -64(2) . . . . ?
O7A C4A O4A Ba1 -159(3) . . . 1_554 ?
O7A C4A O4A C1A 45(4) . . . . ?
O7A C2A O2A Ba1 97(2) . . . 1_644 ?
O7A C2A O2A C1A -42(5) . . . . ?
O10A C4A O7A C2A 176(3) . . . . ?
O10A C4A O6A C3A 175.3(16) . . . . ?
O10A C4A O4A Ba1 -23(3) . . . 1_554 ?
O10A C4A O4A C1A -180(3) . . . . ?
O5A C3A O9A Ba2 26(2) . . . 1_545 ?
O5A C3A O9A Ba1 -88.8(14) . . . 1_544 ?
O5A C3A O6A C4A 66(3) . . . . ?
O5A C3A O3A Ba1 88(2) . . . 1_544 ?
O5A C3A O3A C1A -64(3) . . . . ?
O5A C2A O2A Ba1 -154.0(13) . . . 1_644 ?
O5A C2A O2A C1A 67(4) . . . . ?
O6A C3A O9A Ba2 -89(2) . . . 1_545 ?
O6A C3A O9A Ba1 156.4(14) . . . 1_544 ?
O6A C3A O5A C2A -59(2) . . . . ?
O6A C3A O3A Ba1 -156.6(18) . . . 1_544 ?
O6A C3A O3A C1A 52(2) . . . . ?
O6A C4A O7A C2A 62(3) . . . . ?
O6A C4A O10A Ba1 -92.0(19) . . . 1_554 ?
O6A C4A O4A Ba1 93.5(17) . . . 1_554 ?
O6A C4A O4A C1A -63(3) . . . . ?
O4A C4A O7A C2A -49(5) . . . . ?
O4A C4A O10A Ba1 23(3) . . . 1_554 ?
O4A C4A O6A C3A 54(2) . . . . ?
O4A C1A O3A Ba1 -179.9(17) . . . 1_544 ?
O4A C1A O3A C3A -58(2) . . . . ?
O4A C1A O2A Ba1 -72(4) . . . 1_644 ?
O4A C1A O2A C2A 44(5) . . . . ?
O9B C3B O3B Ba1 21(3) . . . 1_455 ?
O9B C3B O3B C1B -179(3) . . . . ?
O9B C3B O5B C2B -173.2(15) . . . . ?
O9B C3B O6B C4B 178(3) . . . . ?
O3A C3A O9A Ba2 142.5(11) . . . 1_545 ?
O3A C3A O9A Ba1 27.6(15) . . . 1_544 ?
O3A C3A O5A C2A 63(3) . . . . ?
O3A C3A O6A C4A -53(2) . . . . ?
O3A C1A O4A Ba1 -66(5) . . . 1_554 ?
O3A C1A O4A C4A 68(3) . . . . ?
O3A C1A O2A Ba1 172.7(15) . . . 1_644 ?
O3A C1A O2A C2A -72(4) . . . . ?
O2A C1A O4A Ba1 -177(4) . . . 1_554 ?
O2A C1A O4A C4A -44(4) . . . . ?
O2A C1A O3A Ba1 -59(3) . . . 1_544 ?
O2A C1A O3A C3A 64(2) . . . . ?
O6B C3B O3B Ba1 -88.1(19) . . . 1_455 ?
O6B C3B O3B C1B 72(3) . . . . ?
O6B C3B O5B C2B -60(2) . . . . ?
O6B C3B O9B Ba2 -30(4) . . . 1_455 ?
O6B C3B O9B Ba1 93(2) . . . 1_455 ?
C4B O4B C1B O2B -58(2) . . . . ?
C4B O4B C1B O3B 70(3) . . . . ?
C4B O4B C1B O1B 178(2) . . . . ?
C4B O7B C2B O8B -176.9(15) . . . . ?
C4B O7B C2B O2B 67(2) . . . . ?
C4B O7B C2B Ba1 123(3) . . . . ?
C4B O7B C2B O5B -53(3) . . . . ?
C2B O2B C1B O4B 61(2) . . . . ?
C2B O2B C1B O3B -60(3) . . . . ?
C2B O2B C1B O1B 177.2(18) . . . . ?
C2B O7B C4B O4B -63.4(19) . . . . ?
C2B O7B C4B Ba1 -122.8(13) . . . 1_545 ?
C2B O7B C4B O10B 177.4(15) . . . . ?
C2B O7B C4B O6B 54(3) . . . . ?

loop_
_axis.id
_axis.system
_axis.type
_axis.equipment
_axis.parity
_axis.depends_on
_axis.zero
_axis.vector[1]
_axis.vector[2]
_axis.vector[3]
source abstract . source . . . 1.00000000 0.00000000 0.00000000
omega abstract rotation goniometer -1 . 0.00000000 0.00000000 0.00000000
1.00000000
kappa abstract rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000
0.64278761
phi abstract rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000
theta abstract rotation goniometer -1 . 0.29617000 0.00000000 0.00000000
1.00000000
matrixX abstract general general . phi . 1.00000000 0.00000000 0.00000000
matrixY abstract general general . phi . 0.00000000 1.00000000 0.00000000
matrixZ abstract general general . phi . 0.00000000 0.00000000 1.00000000
dacX abstract translation general . phi . 0.00000000 1.00000000 0.00000000
dacY abstract translation general . phi . -1.00000000 0.00000000 0.00000000
dacZ abstract translation general . phi . 0.00000000 0.00000000 1.00000000

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.537
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7(1)
2 0.32(6)
3 -0.00(5)
4 -0.02(6)

_vrf_PLAT029_gr11_trp            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.444 Why?  
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
_vrf_PLAT090_gr11_trp            
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.20 Note  
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
_vrf_PLAT111_gr11_trp            
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The refinement in P-3 and lower symmetries led to larger 
residual density peaks (~2-2.6 A/e^3). A significantly better result 
was obtained only in P1. 
;
_vrf_PLAT112_gr11_trp            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         3        100 %Fit  
RESPONSE: The refinement in P-3 and lower symmetries led to larger 
residual density peaks (~2-2.6 A/e^3). A significantly better result 
was obtained only in P1.
;
_vrf_PLAT113_gr11_trp            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-3 Check 
RESPONSE: The refinement in P-3 and lower symmetries led to larger 
residual density peaks (~2-2.6 A/e^3). A significantly better result 
was obtained only in P1.
;
_vrf_PLAT416_gr11_trp            
;
PROBLEM: Short Intra D-H..H-D       H1B      ..H8A      .       1.78 Ang.  
RESPONSE: Reduced interatomic distances are observed as a result 
of data collection under high-pressure conditions. 
Hydrogen positions were taken from DFT calculations. 
;
_vrf_PLAT430_gr11_trp            
;
PROBLEM: Short Inter D...A Contact  O3B      ..O4A      .       2.41 Ang.  
RESPONSE: Reduced interatomic distances are observed as a result of data 
collection under high-pressure conditions.
;
_vrf_PLAT911_gr11_trp            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        772 Report
RESPONSE: The dataset was incomplete since the data were collected in
 a diamond anvil cell metallic body of which shadows
 more than 60% of the reflections.
;
####################################################################### 
# 
# 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_BaC10O26H10-40GPa-DFT
_database_code_depnum_ccdc_archive 'CCDC 2332910'
loop_
_audit_author_name
_audit_author_address
'Dominik Spahr'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   6.4017
_cell_length_b                   6.3755
_cell_length_c                   8.2238
_cell_angle_alpha                89.2328
_cell_angle_beta                 90.2356
_cell_angle_gamma                60.1975
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba2 Ba 0.80655 0.74983 0.38070 1.00
O53B O 0.64036 0.45767 0.34359 1.00
H53B H 0.82276 0.21610 0.37804 1.00
O8B O 0.81392 0.50981 0.63221 1.00
H8B H 1.01300 0.27434 0.63527 1.00
O2B O 0.64592 0.46873 0.85246 1.00
O1A O 1.13793 0.09074 -0.33388 1.00
C3B C 0.24173 0.58946 0.68975 1.00
O4B O 0.53261 0.18226 0.85386 1.00
O51B O 0.25848 0.57715 0.33651 1.00
H51B H 0.18985 0.53737 0.23799 1.00
O3B O 0.25307 0.57953 0.86171 1.00
O7B O 0.69310 0.24240 0.62742 1.00
O8A O 1.58838 -0.26719 0.10138 1.00
H8A H 1.57153 -0.36145 0.19517 1.00
C1B C 0.48392 0.40563 0.90907 1.00
O52B O 0.52499 0.18435 0.34666 1.00
H52B H 0.41211 -0.02222 0.62913 1.00
O10B O 0.57116 -0.02671 0.63352 1.00
C3A C 0.97493 0.01291 0.04748 1.00
C4A C 1.09564 0.29853 0.04862 1.00
O5B O 0.40944 0.64783 0.62992 1.00
C1A C 1.14158 0.07932 -0.17563 1.00
O9A O 0.81877 -0.04804 0.10203 1.00
H9A H 0.65092 0.08610 0.08665 1.00
O53A O 1.10402 0.30138 0.38407 1.00
O52A O 0.96870 0.04556 0.38927 1.00
O7A O 1.31961 0.12257 0.10600 1.00
O10A O 1.04478 0.51685 0.09993 1.00
H10A H 1.06685 0.59940 0.00309 1.00
O5A O 1.19841 -0.15639 0.10523 1.00
O6A O 0.92488 0.24254 0.10995 1.00
O4A O 1.08489 0.30673 -0.11612 1.00
C2A C 1.37340 -0.10369 0.04691 1.00
O9B O 0.01918 0.75206 0.64875 1.00
H9B H -0.08618 0.68460 0.68678 1.00
O3A O 0.97025 0.02293 -0.11821 1.00
O2A O 1.36919 -0.09449 -0.11973 1.00
O51A O 1.35273 -0.09579 0.38505 1.00
H51A H 1.31713 -0.23205 0.37568 1.00
O6B O 0.29620 0.36580 0.63232 1.00
C4B C 0.52602 0.18686 0.68494 1.00
O1B O 0.49870 0.39138 1.07010 1.00
H1B H 0.65934 0.37726 1.09462 1.00
C2B C 0.64751 0.47063 0.68351 1.00
C5A C 1.14113 0.09655 0.38618 1.00
C5B C 0.48279 0.39051 0.34617 1.00

####################################################################### 
# 
# 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_BaC10O26H10-40GPa-DFT-2x2x2
_database_code_depnum_ccdc_archive 'CCDC 2332911'
loop_
_audit_author_name
_audit_author_address
'Dominik Spahr'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_method           'Materials Studio'
_audit_creation_date             2024-01-08
_chemical_formula_sum            'O208 H80 C80 Ba8'
_chemical_formula_weight         5468.003
_cell_length_a                   12.8578
_cell_length_b                   12.7942
_cell_length_c                   16.5408
_cell_angle_alpha                89.220
_cell_angle_beta                 90.084
_cell_angle_gamma                60.259
_cell_volume                     2362.3
_symmetry_int_tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1 O 0.3192 0.2334 0.1716 1.000
H2 H 0.4004 0.1417 0.1804 1.000
O3 O 0.4047 0.2490 0.3059 1.000
H4 H 0.5077 0.1430 -0.1811 1.000
O5 O 0.3248 0.2261 0.4216 1.000
O6 O 0.0718 0.0451 0.3309 1.000
C7 C 0.1221 0.2912 0.3437 1.000
O8 O 0.2651 0.0880 0.4270 1.000
Ba9 Ba 0.4062 0.3709 0.4266 1.000
O10 O 0.1297 0.2807 0.1757 1.000
H11 H 0.0994 0.2165 0.1834 1.000
O12 O 0.1266 0.2878 0.4276 1.000
O13 O 0.3478 0.1130 0.3121 1.000
O14 O 0.2880 -0.1279 0.5494 1.000
H15 H 0.2844 -0.1762 0.5998 1.000
C16 C 0.2379 0.2028 0.4537 1.000
O17 O 0.2666 0.0919 0.1699 1.000
H18 H 0.2073 -0.0168 0.3135 1.000
O19 O 0.2864 -0.0183 0.3163 1.000
C20 C -0.0149 0.0033 0.5171 1.000
C21 C 0.0407 0.1519 0.5222 1.000
O22 O 0.2085 0.3182 0.3126 1.000
C23 C 0.0704 0.0404 0.4096 1.000
O24 O -0.0970 -0.0274 0.5369 1.000
H25 H -0.1613 0.0110 0.4939 1.000
O26 O 0.0457 0.1540 0.1904 1.000
O27 O -0.0193 0.0270 0.1874 1.000
O28 O 0.1503 0.0652 0.5529 1.000
O29 O 0.0152 0.2572 0.5510 1.000
H30 H -0.0459 0.3228 0.5173 1.000
O31 O 0.0942 -0.0787 0.5499 1.000
O32 O -0.0460 0.1178 0.5495 1.000
O33 O 0.0402 0.1540 0.4402 1.000
C34 C 0.1804 -0.0488 0.5230 1.000
O35 O 0.0134 0.3729 0.3208 1.000
H36 H -0.0407 0.3405 0.3391 1.000
O37 O -0.0140 0.0100 0.4351 1.000
O38 O 0.1818 -0.0454 0.4399 1.000
O39 O 0.1736 -0.0435 0.1913 1.000
H40 H 0.1621 -0.1148 0.1939 1.000
O41 O 0.1503 0.1782 0.3154 1.000
C42 C 0.2630 0.0877 0.3416 1.000
O43 O 0.2415 0.2026 0.5328 1.000
H44 H 0.3264 0.1718 0.5474 1.000
C45 C 0.3237 0.2252 0.3356 1.000
C46 C 0.0673 0.0491 0.1896 1.000
C47 C 0.2422 0.1970 0.1721 1.000
Ba48 Ba 0.8961 0.3853 0.1863 1.00
O49 O 0.8219 0.2298 0.1639 1.000
H50 H -0.0931 0.1166 0.1789 1.000
O51 O 0.9161 0.2516 0.3126 1.000
H52 H 0.0109 0.1384 0.3154 1.000
O53 O 0.8253 0.2374 0.4222 1.000
O54 O 0.5678 0.0528 -0.1664 1.000
C55 C 0.6301 0.2970 0.3315 1.000
O56 O 0.7650 0.0977 0.4238 1.000
O57 O 0.6273 0.2954 0.1668 1.000
H58 H 0.6419 0.1338 0.1888 1.000
O59 O 0.6289 0.2972 0.4188 1.000
O60 O 0.8538 0.1190 0.3113 1.000
O61 O 0.7887 -0.1267 0.0500 1.000
H62 H 0.7922 -0.2067 0.0496 1.000
C63 C 0.7387 0.2126 0.4482 1.000
O64 O 0.7548 0.1026 0.1738 1.000
H65 H 0.7048 -0.0068 0.3161 1.000
O66 O 0.7887 -0.0130 0.3154 1.000
C67 C 0.4839 0.0146 0.0229 1.000
C68 C 0.5440 0.1564 0.0261 1.000
O69 O 0.7186 0.3216 0.3069 1.000
C70 C 0.5672 0.0478 -0.0869 1.000
O71 O 0.4045 -0.0161 0.0478 1.000
H72 H 0.3250 0.0576 0.0522 1.000
O73 O 0.5523 0.1537 0.1933 1.000
O74 O 0.4774 0.0346 0.1932 1.000
O75 O 0.6576 0.0666 0.0536 1.000
O76 O 0.5180 0.2629 0.0534 1.000
H77 H 0.5634 0.2656 0.1027 1.000
O78 O 0.5950 -0.0721 0.0518 1.000
O79 O 0.4586 0.1266 0.0533 1.000
O80 O 0.5409 0.1606 -0.0570 1.000
C81 C 0.6811 -0.0445 0.0241 1.000
O82 O 0.5228 0.3738 0.3066 1.000
H83 H 0.5106 0.4279 0.2540 1.000
O84 O 0.4830 0.0181 -0.0604 1.000
O85 O 0.6799 -0.0394 -0.0598 1.000
O86 O 0.6728 -0.0430 0.1935 1.000
H87 H 0.6540 -0.1190 0.1865 1.000
O88 O 0.6561 0.1826 0.3102 1.000
C89 C 0.7684 0.0934 0.3381 1.000
O90 O 0.7361 0.2112 0.5285 1.000
H91 H 0.8221 0.1800 0.5463 1.000
C92 C 0.8315 0.2338 0.3374 1.000
C93 C 0.5673 0.0472 0.1937 1.000
C94 C 0.7354 0.2077 0.1681 1.000
Ba95 Ba 0.4103 0.8758 0.1860 1.00
O96 O 0.3178 0.7403 0.1621 1.000
H97 H 0.3711 0.5472 0.1733 1.000
O98 O 0.4078 0.7574 0.3139 1.000
H99 H 0.5072 0.6460 -0.1808 1.000
O100 O 0.3196 0.7370 0.4220 1.000
O101 O 0.0689 0.5467 0.3326 1.000
C102 C 0.1198 0.7986 0.3390 1.000
O103 O 0.2607 0.5956 0.4184 1.000
O104 O 0.1333 0.7745 0.1722 1.000
H105 H 0.1035 0.7062 0.1806 1.000
O106 O 0.1228 0.7918 0.4236 1.000
O107 O 0.3444 0.6284 0.3084 1.000
O108 O 0.2880 0.3700 0.5526 1.000
H109 H 0.2930 0.3785 0.1117 1.000
C110 C 0.2361 0.7071 0.4477 1.000
O111 O 0.2785 0.5892 0.1688 1.000
H112 H 0.2470 0.4884 0.2559 1.000
O113 O 0.2900 0.4910 0.3064 1.000
C114 C -0.0153 0.5064 0.5215 1.000
C115 C 0.0450 0.6517 0.5231 1.000
O116 O 0.2048 0.8277 0.3107 1.000
C117 C 0.0683 0.5416 0.4103 1.000
O118 O -0.0947 0.4766 0.5474 1.000
H119 H -0.1775 0.5477 0.5441 1.000
O120 O 0.0505 0.6494 0.1890 1.000
O121 O -0.0080 0.5174 0.1926 1.000
O122 O 0.1563 0.5623 0.5527 1.000
O123 O 0.0243 0.7545 0.5531 1.000
H124 H -0.0283 0.8235 0.5179 1.000
O125 O 0.0948 0.4221 0.5529 1.000
O126 O -0.0399 0.6199 0.5531 1.000
O127 O 0.0418 0.6541 0.4413 1.000
C128 C 0.1793 0.4500 0.5256 1.000
O129 O 0.0103 0.8782 0.3156 1.000
H130 H -0.0433 0.8459 0.3345 1.000
O131 O -0.0157 0.5107 0.4393 1.000
O132 O 0.1801 0.4528 0.4413 1.000
O133 O 0.1876 0.4549 0.1958 1.000
H134 H 0.1895 0.3821 0.2193 1.000
O135 O 0.1466 0.6860 0.3088 1.000
C136 C 0.2593 0.5994 0.3324 1.000
O137 O 0.2445 0.6980 0.5286 1.000
H138 H 0.3140 0.7097 0.5406 1.000
C139 C 0.3228 0.7397 0.3377 1.000
C140 C 0.0732 0.5429 0.1923 1.000
C141 C 0.2466 0.7012 0.1673 1.000
Ba142 Ba 0.8962 0.8805 0.1801 1.0
O143 O 0.8261 0.7196 0.1729 1.000
H144 H -0.1011 0.6308 0.1819 1.000
O145 O 0.9071 0.7555 0.3124 1.000
H146 H 0.0068 0.6369 0.3173 1.000
O147 O 0.8265 0.7311 0.4240 1.000
O148 O 0.5653 0.5542 -0.1681 1.000
C149 C 0.6229 0.7953 0.3440 1.000
O150 O 0.7663 0.5910 0.4246 1.000
O151 O 0.6309 0.8013 0.1766 1.000
H152 H 0.6390 0.6277 0.1814 1.000
O153 O 0.6296 0.7893 0.4294 1.000
O154 O 0.8469 0.6199 0.3113 1.000
O155 O 0.7944 0.3777 0.0452 1.000
H156 H 0.7926 0.3173 0.0834 1.000
C157 C 0.7439 0.7019 0.4523 1.000
O158 O 0.7430 0.6058 0.1724 1.000
H159 H 0.7061 0.4877 0.3151 1.000
O160 O 0.7845 0.4869 0.3152 1.000
C161 C 0.4877 0.5043 0.0213 1.000
C162 C 0.5410 0.6550 0.0233 1.000
O163 O 0.7077 0.8232 0.3149 1.000
C164 C 0.5663 0.5457 -0.0889 1.000
O165 O 0.4082 0.4779 0.0486 1.000
H166 H 0.4340 0.3922 0.0352 1.000
O167 O 0.5454 0.6435 0.1910 1.000
O168 O 0.4824 0.5087 0.1971 1.000
O169 O 0.6539 0.5690 0.0509 1.000
O170 O 0.5153 0.7604 0.0522 1.000
H171 H 0.4552 0.8262 0.0179 1.000
O172 O 0.6027 0.4228 0.0484 1.000
O173 O 0.4598 0.6176 0.0533 1.000
O174 O 0.5369 0.6591 -0.0588 1.000
C175 C 0.6833 0.4559 0.0202 1.000
O176 O 0.5124 0.8766 0.3233 1.000
H177 H 0.4598 0.8423 0.3406 1.000
O178 O 0.4849 0.5128 -0.0620 1.000
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