# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DB_04_48_6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1961033'
loop_
_audit_author_name
_audit_author_address
'Hashini N. Munasinghe'
;Wayne State University
United States of America
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_DB_04_48_6_0m_a     
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        3.5 Ratio 
RESPONSE: The structure contains many disordered difluorobromoacetate 
residues making some terminal atoms have large ADPs.
;
_vrf_PLAT342_DB_04_48_6_0m_a     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01367 Ang.  
RESPONSE: The presence of only a few C-C bonds many of them showing
positional disorder make this parameter to look worse than the average
quality of the structure.
;
_vrf_PLAT434_DB_04_48_6_0m_a     
;
PROBLEM: Short Inter HL..HL Contact F2I      ..F4G              2.55 Ang.  
RESPONSE: F4G is one of the minoritary positions of a difluorobromoacetate 
with less than 7% occupancy. Possible unmodeled disorder at F2I may even
reduce the occupancy of this atom and the chances of contact.
;
_vrf_PLAT911_DB_04_48_6_0m_a     
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Some reflections were excluded from the refinement due to severe
discrepancies between calculated and observed values. The discrepancies may
arise from a very small twin component, less than 2% w/w that was not included
in the intensity integration procedure.
;
_vrf_PLAT971_DB_04_48_6_0m_a     
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Ba1             1.83 eA-3  
RESPONSE: This density may come from fourier termination ripples or from
a very small twin component, less than 2% w/w that was not included in the 
intensity integration procedure.
;
_vrf_PLAT975_DB_04_48_6_0m_a     
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From O7W             1.08 eA-3  
RESPONSE: This unexplained electron density may arise from an unmodeled
positional disorder or from a very small twin component, less than 2% w/w 
that was not included in the intensity integration procedure.
;
_vrf_PLAT978_DB_04_48_6_0m_a     
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: The structure contains only a few C-C single bonds. Residual
electron density over other C-F and C-Br bonds is observed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 Ba5 Br10 F20 O27'
_chemical_formula_weight         2538.00

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7278(5)
_cell_length_b                   19.6616(9)
_cell_length_c                   21.5689(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5821.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.5485
_cell_measurement_theta_max      27.795

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.896
_exptl_crystal_F_000             4584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.301
_exptl_absorpt_coefficient_mu    10.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_T_max  0.7461
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '/j and /w scans'
_diffrn_detector_area_resol_mean 8.33333
_diffrn_reflns_number            93468
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16318
_reflns_number_gt                14192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+20.1838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16318
_refine_ls_number_parameters     863
_refine_ls_number_restraints     800
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.52529(4) 0.11331(3) 0.53292(2) 0.01180(11) Uani 1 1 d . . . . .
Ba2 Ba 0.28616(4) 0.27560(3) 0.56228(2) 0.01148(11) Uani 1 1 d . . . . .
Ba3 Ba 0.23000(4) 0.24806(3) 0.75057(2) 0.01054(10) Uani 1 1 d . . . . .
Ba4 Ba 0.23414(3) 0.21123(3) 0.94488(2) 0.00949(10) Uani 1 1 d . . . . .
Ba5 Ba -0.04963(4) 0.11291(3) 1.00466(3) 0.01193(11) Uani 1 1 d . . . . .
C1A C 0.2667(6) 0.3780(5) 0.8627(4) 0.0137(18) Uani 1 1 d . . . . .
F1A F 0.2024(4) 0.3967(3) 0.7611(3) 0.0248(14) Uani 1 1 d . . . . .
Br1A Br 0.14498(8) 0.49240(6) 0.84262(6) 0.0270(3) Uani 1 1 d . . . . .
O1A O 0.2267(4) 0.3211(3) 0.8602(3) 0.0125(13) Uani 1 1 d . . . . .
C2A C 0.2400(7) 0.4280(5) 0.8115(4) 0.0163(19) Uani 1 1 d . . . . .
F2A F 0.3167(4) 0.4640(3) 0.7914(3) 0.0258(14) Uani 1 1 d . . . . .
O2A O 0.3265(5) 0.4002(4) 0.9011(3) 0.0189(15) Uani 1 1 d . . . . .
F1B F 0.5419(5) 0.4130(4) 0.7363(4) 0.0420(19) Uani 1 1 d . . . . .
O1B O 0.4105(5) 0.3210(4) 0.7718(3) 0.0165(15) Uani 1 1 d . . . . .
C1B C 0.4263(6) 0.3256(5) 0.7158(4) 0.0137(19) Uani 1 1 d . . . . .
Br1B Br 0.62976(9) 0.30099(9) 0.69669(8) 0.0496(4) Uani 1 1 d . . . . .
O2B O 0.3747(5) 0.3056(4) 0.6720(3) 0.0187(15) Uani 1 1 d . . . . .
C2B C 0.5204(8) 0.3629(6) 0.6962(5) 0.023(2) Uani 1 1 d . . . . .
F2B F 0.5153(5) 0.3898(5) 0.6410(3) 0.046(2) Uani 1 1 d . . . . .
Br1C Br 0.19762(11) -0.00553(7) 0.61772(8) 0.0484(4) Uani 1 1 d . . . . .
F1C F 0.3569(5) 0.0296(4) 0.6799(3) 0.0332(16) Uani 1 1 d . . . . .
O1C O 0.2395(5) 0.1753(4) 0.6456(3) 0.0170(14) Uani 1 1 d . . . . .
C1C C 0.2871(6) 0.1242(5) 0.6277(5) 0.0149(19) Uani 1 1 d . . . . .
F2C F 0.2257(5) 0.0708(4) 0.7180(3) 0.0360(17) Uani 1 1 d . . . . .
O2C O 0.3445(5) 0.1226(4) 0.5828(3) 0.0245(17) Uani 1 1 d . . . . .
C2C C 0.2721(8) 0.0595(5) 0.6645(5) 0.022(2) Uani 1 1 d . . . . .
O1D O 0.4319(5) 0.0048(4) 0.4799(3) 0.0198(16) Uani 1 1 d . . . . .
F1D F 0.2830(4) 0.0752(3) 0.4398(3) 0.0278(14) Uani 1 1 d . U . . .
C1D C 0.2719(7) 0.0077(5) 0.4364(4) 0.0137(18) Uani 1 1 d . U . . .
C2D C 0.3578(6) -0.0296(5) 0.4673(4) 0.0119(18) Uani 1 1 d . . . . .
O2D O 0.3467(5) -0.0910(3) 0.4762(3) 0.0170(14) Uani 1 1 d . . . . .
F2D F 0.1882(4) -0.0083(3) 0.4634(3) 0.0253(14) Uani 1 1 d . . . . .
Br2D Br 0.26349(9) -0.01768(7) 0.35057(5) 0.0317(3) Uani 1 1 d . . . . .
O1E O 0.5104(5) 0.1687(4) 0.4154(3) 0.0202(16) Uani 1 1 d . . . . .
O2E O 0.6380(5) 0.1930(4) 0.3544(3) 0.0168(15) Uani 1 1 d . . . . .
C1E C 0.5529(7) 0.1768(5) 0.3657(4) 0.0151(16) Uani 1 1 d D U . . .
C2E C 0.4886(7) 0.1637(6) 0.3088(5) 0.0192(13) Uani 0.917(4) 1 d D U P A 1
F1E F 0.3995(5) 0.1890(5) 0.3175(3) 0.0271(16) Uani 0.917(4) 1 d D U P A 1
F2E F 0.5254(4) 0.1936(3) 0.2576(3) 0.0198(12) Uani 0.917(4) 1 d D U P A 1
Br1E Br 0.47877(12) 0.06873(8) 0.29285(8) 0.0413(5) Uani 0.917(4) 1 d D U P A 1
C3E C 0.5063(16) 0.1370(15) 0.3116(12) 0.0192(13) Uani 0.083(4) 1 d D U P A 2
F3E F 0.515(3) 0.0698(14) 0.322(3) 0.021(4) Uani 0.083(4) 1 d D U P A 2
F4E F 0.553(2) 0.152(3) 0.2577(12) 0.020(2) Uani 0.083(4) 1 d D U P A 2
Br2E Br 0.3722(10) 0.1586(10) 0.2985(7) 0.032(3) Uani 0.083(4) 1 d D U P A 2
O1F O 0.4742(4) 0.2502(4) 0.5366(3) 0.0147(13) Uani 1 1 d . . . . .
O2F O 0.6289(5) 0.2614(4) 0.5055(3) 0.0246(18) Uani 1 1 d . . . . .
C1F C 0.5443(6) 0.2815(5) 0.5130(4) 0.0147(17) Uani 1 1 d D U . . .
C2F C 0.5153(9) 0.3531(6) 0.4887(5) 0.023(2) Uani 0.869(11) 1 d D U P B 1
F1F F 0.5844(6) 0.3986(4) 0.5034(4) 0.038(2) Uani 0.869(11) 1 d D U P B 1
F2F F 0.4336(6) 0.3751(4) 0.5152(3) 0.031(2) Uani 0.869(11) 1 d D U P B 1
Br1F Br 0.4963(2) 0.35186(18) 0.40093(9) 0.0210(5) Uani 0.869(11) 1 d D U P B 1
C3F C 0.546(2) 0.3547(9) 0.4869(12) 0.023(2) Uani 0.131(11) 1 d D U P B 2
F3F F 0.637(2) 0.3751(19) 0.4775(19) 0.030(7) Uani 0.131(11) 1 d D U P B 2
F4F F 0.504(3) 0.3977(14) 0.5260(15) 0.034(6) Uani 0.131(11) 1 d D U P B 2
Br2F Br 0.4724(18) 0.3527(12) 0.4119(11) 0.047(5) Uani 0.131(11) 1 d D U P B 2
O1G O 0.1529(5) 0.4971(4) 0.5106(3) 0.0196(16) Uani 1 1 d . . . . .
O2G O 0.2073(5) 0.3935(4) 0.5288(4) 0.0297(18) Uani 1 1 d . U . . .
C1G C 0.2054(7) 0.4554(5) 0.5354(5) 0.0182(19) Uani 1 1 d D U . . .
C2G C 0.2801(7) 0.4844(6) 0.5830(5) 0.0183(18) Uani 0.940(4) 1 d D U P C 1
Br1G Br 0.21515(10) 0.53397(8) 0.64717(6) 0.0316(4) Uani 0.940(4) 1 d D U P C 1
F1G F 0.3320(5) 0.4347(4) 0.6098(3) 0.0282(16) Uani 0.940(4) 1 d D U P C 1
F2G F 0.3440(5) 0.5256(4) 0.5551(3) 0.0267(17) Uani 0.940(4) 1 d D U P C 1
C3G C 0.3007(15) 0.479(2) 0.5674(12) 0.0183(18) Uani 0.060(4) 1 d D U P B 2
Br2G Br 0.2568(18) 0.4979(14) 0.6495(8) 0.037(6) Uani 0.060(4) 1 d D U P B 2
F3G F 0.369(3) 0.431(4) 0.570(3) 0.022(5) Uani 0.060(4) 1 d D U P B 2
F4G F 0.338(5) 0.535(4) 0.5418(19) 0.020(8) Uani 0.060(4) 1 d D U P B 2
O2H O 0.3954(4) 0.1635(4) 0.7498(3) 0.0181(15) Uani 1 1 d . . . . .
O1H O 0.3407(5) 0.1817(4) 0.8454(3) 0.0227(16) Uani 1 1 d . . . . .
C1H C 0.4012(7) 0.1589(5) 0.8069(5) 0.0180(19) Uani 1 1 d D U . . .
C2H C 0.4859(8) 0.1191(6) 0.8342(5) 0.021(2) Uani 0.894(4) 1 d D U P D 1
F1H F 0.5164(7) 0.0684(5) 0.7983(4) 0.030(2) Uani 0.894(4) 1 d D U P D 1
F2H F 0.4671(5) 0.0925(4) 0.8896(3) 0.0341(18) Uani 0.894(4) 1 d D U P D 1
Br1H Br 0.59134(9) 0.18391(8) 0.84440(8) 0.0366(5) Uani 0.894(4) 1 d D U P D 1
C3H C 0.5040(14) 0.1442(11) 0.8296(14) 0.021(2) Uani 0.106(4) 1 d D U P D 2
F3H F 0.578(2) 0.1716(17) 0.799(2) 0.025(7) Uani 0.106(4) 1 d D U P D 2
F4H F 0.521(3) 0.1583(19) 0.8890(15) 0.031(6) Uani 0.106(4) 1 d D U P D 2
Br2H Br 0.5091(12) 0.0460(7) 0.8208(8) 0.036(4) Uani 0.106(4) 1 d D U P D 2
C1I C -0.0134(6) 0.2758(5) 0.9938(4) 0.0130(18) Uani 1 1 d . . . . .
Br1I Br -0.03650(7) 0.33861(5) 0.87650(5) 0.0187(2) Uani 1 1 d . . . . .
F1I F -0.0977(4) 0.3815(3) 0.9879(3) 0.0243(13) Uani 1 1 d . U . . .
O1I O 0.0656(4) 0.2471(4) 0.9912(3) 0.0172(14) Uani 1 1 d . . . . .
F2I F 0.0584(4) 0.3847(4) 0.9766(3) 0.0285(15) Uani 1 1 d . . . . .
C2I C -0.0212(7) 0.3468(5) 0.9652(5) 0.0154(19) Uani 1 1 d . . . . .
O3I O -0.0901(4) 0.2532(4) 1.0161(3) 0.0187(15) Uani 1 1 d . . . . .
O1J O 0.1150(4) 0.1924(4) 0.8409(3) 0.0146(14) Uani 1 1 d . . . . .
O2J O -0.0129(5) 0.1457(4) 0.8885(3) 0.0239(17) Uani 1 1 d . . . . .
C1J C 0.0341(7) 0.1631(5) 0.8433(4) 0.0175(18) Uani 1 1 d . U . . .
C2J C -0.0103(7) 0.1435(6) 0.7806(5) 0.0234(18) Uani 1 1 d . U . . .
F1J F 0.0443(5) 0.1672(4) 0.7329(3) 0.0315(15) Uani 1 1 d . U . . .
F2J F -0.0129(5) 0.0767(4) 0.7738(3) 0.0371(17) Uani 1 1 d . U . . .
Br1J Br -0.14003(8) 0.17768(7) 0.76957(6) 0.0363(3) Uani 1 1 d . U . . .
O1W O 0.5338(6) -0.0027(4) 0.6130(4) 0.0292(19) Uani 1 1 d . . . . .
O2W O 0.5297(6) 0.1300(5) 0.6613(3) 0.031(2) Uani 1 1 d . . . . .
O3W O 0.7112(6) 0.1495(5) 0.6084(4) 0.045(2) Uani 1 1 d . . . . .
O4W O 0.3135(5) 0.2274(4) 0.4401(4) 0.0246(17) Uani 1 1 d . . . . .
O5W O 0.2593(5) 0.3346(4) 1.0251(3) 0.0191(15) Uani 1 1 d . . . . .
O6W O 0.2236(5) 0.2028(4) 1.0801(3) 0.0202(15) Uani 1 1 d . . . . .
O7W O 0.0439(6) 0.1406(5) 1.1220(4) 0.0331(19) Uani 1 1 d . 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 O2C 2.711(6) . ?
Ba1 O1D 2.740(7) . ?
Ba1 O1E 2.767(7) . ?
Ba1 O1F 2.783(7) . ?
Ba1 O2W 2.790(7) . ?
Ba1 O2G 2.834(7) 4_556 ?
Ba1 O1W 2.864(8) . ?
Ba1 O1G 2.943(7) 4_556 ?
Ba1 O3W 3.110(9) . ?
Ba1 C1G 3.180(10) 4_556 ?
Ba1 O2F 3.293(8) . ?
Ba1 C1F 3.344(10) . ?
Ba2 O2G 2.658(8) . ?
Ba2 O1F 2.687(6) . ?
Ba2 O2F 2.707(7) 4_456 ?
Ba2 O2B 2.726(6) . ?
Ba2 O1C 2.744(7) . ?
Ba2 O2E 2.784(6) 4_456 ?
Ba2 O4W 2.826(7) . ?
Ba2 F2F 2.993(8) . ?
Ba2 O2C 3.145(8) . ?
Ba2 F3G 3.27(8) . ?
Ba2 C1C 3.294(10) . ?
Ba2 Ba3 4.1690(8) . ?
Ba3 O1C 2.682(7) . ?
Ba3 O1J 2.735(7) . ?
Ba3 O1A 2.767(6) . ?
Ba3 O2H 2.814(6) . ?
Ba3 O2E 2.839(7) 4_456 ?
Ba3 O2B 2.845(7) . ?
Ba3 O1H 2.864(7) . ?
Ba3 O1B 2.899(7) . ?
Ba3 F1A 2.957(6) . ?
Ba3 F1J 3.028(6) . ?
Ba3 F2E 3.038(6) 4_456 ?
Ba3 F4E 3.14(4) 4_456 ?
Ba4 O1I 2.617(6) . ?
Ba4 O3I 2.650(6) 4_557 ?
Ba4 O1H 2.661(7) . ?
Ba4 O2D 2.697(7) 2 ?
Ba4 O1J 2.801(6) . ?
Ba4 O1A 2.830(6) . ?
Ba4 O6W 2.924(7) . ?
Ba4 O5W 2.999(7) . ?
Ba4 F1I 3.279(7) 4_557 ?
Ba4 Ba5 4.5360(7) . ?
Ba4 Ba5 4.6852(8) 4_557 ?
Ba5 O2J 2.636(7) . ?
Ba5 O2A 2.663(6) 4_457 ?
Ba5 O1G 2.702(7) 3_546 ?
Ba5 O3I 2.824(8) . ?
Ba5 O1D 2.873(7) 2 ?
Ba5 O2D 2.885(6) 2 ?
Ba5 O7W 2.890(8) . ?
Ba5 O5W 2.892(6) 4_457 ?
Ba5 O1I 3.089(7) . ?
Ba5 O1W 3.194(8) 2 ?
Ba5 C2D 3.204(9) 2 ?
Ba5 C1I 3.249(10) . ?
C1A O2A 1.245(11) . ?
C1A O1A 1.247(11) . ?
C1A C2A 1.524(13) . ?
F1A C2A 1.351(11) . ?
Br1A C2A 1.937(10) . ?
C2A F2A 1.342(11) . ?
F1B C2B 1.343(13) . ?
O1B C1B 1.229(11) . ?
C1B O2B 1.244(11) . ?
C1B C2B 1.545(14) . ?
Br1B C2B 1.932(11) . ?
C2B F2B 1.306(12) . ?
Br1C C2C 1.924(11) . ?
F1C C2C 1.347(12) . ?
O1C C1C 1.258(11) . ?
C1C O2C 1.250(11) . ?
C1C C2C 1.513(14) . ?
F2C C2C 1.337(12) . ?
O1D C2D 1.251(11) . ?
F1D C1D 1.338(11) . ?
C1D F2D 1.326(10) . ?
C1D C2D 1.540(13) . ?
C1D Br2D 1.921(10) . ?
C2D O2D 1.233(11) . ?
O1E C1E 1.230(11) . ?
O2E C1E 1.235(11) . ?
C1E C2E 1.533(14) . ?
C1E C3E 1.543(18) . ?
C2E F1E 1.334(12) . ?
C2E F2E 1.349(12) . ?
C2E Br1E 1.904(12) . ?
C3E F3E 1.343(18) . ?
C3E F4E 1.356(18) . ?
C3E Br2E 1.910(17) . ?
O1F C1F 1.249(11) . ?
O2F C1F 1.238(11) . ?
C1F C3F 1.547(19) . ?
C1F C2F 1.555(15) . ?
C2F F2F 1.330(14) . ?
C2F F1F 1.341(14) . ?
C2F Br1F 1.912(12) . ?
C3F F4F 1.325(19) . ?
C3F F3F 1.335(19) . ?
C3F Br2F 1.905(17) . ?
O1G C1G 1.215(12) . ?
O2G C1G 1.227(12) . ?
C1G C3G 1.550(19) . ?
C1G C2G 1.559(14) . ?
C2G F2G 1.337(12) . ?
C2G F1G 1.340(12) . ?
C2G Br1G 1.914(11) . ?
C3G F4G 1.328(18) . ?
C3G F3G 1.332(18) . ?
C3G Br2G 1.907(18) . ?
O2H C1H 1.237(12) . ?
O1H C1H 1.256(12) . ?
C1H C2H 1.520(15) . ?
C1H C3H 1.522(19) . ?
C2H F2H 1.330(13) . ?
C2H F1H 1.331(14) . ?
C2H Br1H 1.941(12) . ?
C3H F3H 1.330(19) . ?
C3H F4H 1.332(18) . ?
C3H Br2H 1.943(18) . ?
C1I O1I 1.223(11) . ?
C1I O3I 1.240(10) . ?
C1I C2I 1.530(14) . ?
Br1I C2I 1.930(10) . ?
F1I C2I 1.345(11) . ?
F2I C2I 1.346(11) . ?
O1J C1J 1.252(11) . ?
O2J C1J 1.218(12) . ?
C1J C2J 1.533(14) . ?
C2J F2J 1.322(14) . ?
C2J F1J 1.356(12) . ?
C2J Br1J 1.918(11) . ?

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
O2C Ba1 O1D 77.9(2) . . ?
O2C Ba1 O1E 105.7(2) . . ?
O1D Ba1 O1E 83.6(2) . . ?
O2C Ba1 O1F 72.1(2) . . ?
O1D Ba1 O1F 130.4(2) . . ?
O1E Ba1 O1F 68.1(2) . . ?
O2C Ba1 O2W 67.5(2) . . ?
O1D Ba1 O2W 121.1(2) . . ?
O1E Ba1 O2W 149.9(2) . . ?
O1F Ba1 O2W 82.2(2) . . ?
O2C Ba1 O2G 175.3(2) . 4_556 ?
O1D Ba1 O2G 100.4(2) . 4_556 ?
O1E Ba1 O2G 69.7(2) . 4_556 ?
O1F Ba1 O2G 106.3(2) . 4_556 ?
O2W Ba1 O2G 116.9(2) . 4_556 ?
O2C Ba1 O1W 81.5(2) . . ?
O1D Ba1 O1W 69.5(2) . . ?
O1E Ba1 O1W 150.3(2) . . ?
O1F Ba1 O1W 139.8(2) . . ?
O2W Ba1 O1W 59.6(2) . . ?
O2G Ba1 O1W 102.1(2) 4_556 . ?
O2C Ba1 O1G 136.1(2) . 4_556 ?
O1D Ba1 O1G 64.58(19) . 4_556 ?
O1E Ba1 O1G 92.4(2) . 4_556 ?
O1F Ba1 O1G 150.76(18) . 4_556 ?
O2W Ba1 O1G 113.0(2) . 4_556 ?
O2G Ba1 O1G 44.8(2) 4_556 4_556 ?
O1W Ba1 O1G 65.2(2) . 4_556 ?
O2C Ba1 O3W 121.9(2) . . ?
O1D Ba1 O3W 141.4(2) . . ?
O1E Ba1 O3W 116.8(2) . . ?
O1F Ba1 O3W 88.3(2) . . ?
O2W Ba1 O3W 55.6(2) . . ?
O2G Ba1 O3W 62.2(2) 4_556 . ?
O1W Ba1 O3W 80.4(3) . . ?
O1G Ba1 O3W 81.2(2) 4_556 . ?
O2C Ba1 C1G 157.6(3) . 4_556 ?
O1D Ba1 C1G 80.7(2) . 4_556 ?
O1E Ba1 C1G 78.5(2) . 4_556 ?
O1F Ba1 C1G 128.3(2) . 4_556 ?
O2W Ba1 C1G 119.5(2) . 4_556 ?
O2G Ba1 C1G 22.6(2) 4_556 4_556 ?
O1W Ba1 C1G 84.8(2) . 4_556 ?
O1G Ba1 C1G 22.5(2) 4_556 4_556 ?
O3W Ba1 C1G 72.7(3) . 4_556 ?
O2C Ba1 O2F 114.0(2) . . ?
O1D Ba1 O2F 144.7(2) . . ?
O1E Ba1 O2F 61.31(19) . . ?
O1F Ba1 O2F 42.18(17) . . ?
O2W Ba1 O2F 93.7(2) . . ?
O2G Ba1 O2F 64.9(2) 4_556 . ?
O1W Ba1 O2F 142.6(2) . . ?
O1G Ba1 O2F 109.74(18) 4_556 . ?
O3W Ba1 O2F 62.4(2) . . ?
C1G Ba1 O2F 87.5(2) 4_556 . ?
O2C Ba1 C1F 93.2(2) . . ?
O1D Ba1 C1F 138.8(2) . . ?
O1E Ba1 C1F 60.0(2) . . ?
O1F Ba1 C1F 21.09(19) . . ?
O2W Ba1 C1F 90.6(2) . . ?
O2G Ba1 C1F 85.3(2) 4_556 . ?
O1W Ba1 C1F 149.5(2) . . ?
O1G Ba1 C1F 129.9(2) 4_556 . ?
O3W Ba1 C1F 77.1(2) . . ?
C1G Ba1 C1F 107.5(2) 4_556 . ?
O2F Ba1 C1F 21.48(19) . . ?
O2G Ba2 O1F 119.8(2) . . ?
O2G Ba2 O2F 76.3(2) . 4_456 ?
O1F Ba2 O2F 127.2(2) . 4_456 ?
O2G Ba2 O2B 103.2(2) . . ?
O1F Ba2 O2B 77.9(2) . . ?
O2F Ba2 O2B 152.0(2) 4_456 . ?
O2G Ba2 O1C 135.2(2) . . ?
O1F Ba2 O1C 103.04(19) . . ?
O2F Ba2 O1C 88.6(2) 4_456 . ?
O2B Ba2 O1C 72.0(2) . . ?
O2G Ba2 O2E 71.6(2) . 4_456 ?
O1F Ba2 O2E 151.19(19) . 4_456 ?
O2F Ba2 O2E 80.0(2) 4_456 4_456 ?
O2B Ba2 O2E 73.6(2) . 4_456 ?
O1C Ba2 O2E 64.3(2) . 4_456 ?
O2G Ba2 O4W 95.3(2) . . ?
O1F Ba2 O4W 67.5(2) . . ?
O2F Ba2 O4W 60.8(2) 4_456 . ?
O2B Ba2 O4W 145.4(2) . . ?
O1C Ba2 O4W 113.6(2) . . ?
O2E Ba2 O4W 140.7(2) 4_456 . ?
O2G Ba2 F2F 67.2(2) . . ?
O1F Ba2 F2F 53.2(2) . . ?
O2F Ba2 F2F 122.1(2) 4_456 . ?
O2B Ba2 F2F 81.5(2) . . ?
O1C Ba2 F2F 148.2(2) . . ?
O2E Ba2 F2F 124.7(2) 4_456 . ?
O4W Ba2 F2F 79.2(2) . . ?
O2G Ba2 O2C 167.5(2) . . ?
O1F Ba2 O2C 66.84(19) . . ?
O2F Ba2 O2C 91.3(2) 4_456 . ?
O2B Ba2 O2C 88.4(2) . . ?
O1C Ba2 O2C 43.91(18) . . ?
O2E Ba2 O2C 107.9(2) 4_456 . ?
O4W Ba2 O2C 77.1(2) . . ?
F2F Ba2 O2C 120.05(18) . . ?
O2G Ba2 F3G 48.6(6) . . ?
O1F Ba2 F3G 81.3(5) . . ?
O2F Ba2 F3G 123.8(7) 4_456 . ?
O2B Ba2 F3G 66.3(9) . . ?
O1C Ba2 F3G 136.2(10) . . ?
O2E Ba2 F3G 90.9(8) 4_456 . ?
O4W Ba2 F3G 108.3(10) . . ?
O2C Ba2 F3G 143.1(5) . . ?
O2G Ba2 C1C 154.9(2) . . ?
O1F Ba2 C1C 85.2(2) . . ?
O2F Ba2 C1C 89.5(2) 4_456 . ?
O2B Ba2 C1C 79.7(2) . . ?
O1C Ba2 C1C 21.7(2) . . ?
O2E Ba2 C1C 85.8(2) 4_456 . ?
O4W Ba2 C1C 95.5(2) . . ?
F2F Ba2 C1C 137.2(2) . . ?
O2C Ba2 C1C 22.2(2) . . ?
F3G Ba2 C1C 145.4(9) . . ?
O2G Ba2 Ba3 107.63(19) . . ?
O1F Ba2 Ba3 110.75(14) . . ?
O2F Ba2 Ba3 110.12(15) 4_456 . ?
O2B Ba2 Ba3 42.66(14) . . ?
O1C Ba2 Ba3 39.25(14) . . ?
O2E Ba2 Ba3 42.66(14) 4_456 . ?
O4W Ba2 Ba3 152.84(17) . . ?
F2F Ba2 Ba3 122.74(15) . . ?
O2C Ba2 Ba3 77.63(13) . . ?
F3G Ba2 Ba3 97.9(10) . . ?
C1C Ba2 Ba3 57.73(17) . . ?
O1C Ba3 O1J 114.6(2) . . ?
O1C Ba3 O1A 177.9(2) . . ?
O1J Ba3 O1A 65.78(19) . . ?
O1C Ba3 O2H 68.94(19) . . ?
O1J Ba3 O2H 103.5(2) . . ?
O1A Ba3 O2H 108.94(19) . . ?
O1C Ba3 O2E 64.3(2) . 4_456 ?
O1J Ba3 O2E 118.30(19) . 4_456 ?
O1A Ba3 O2E 117.55(19) . 4_456 ?
O2H Ba3 O2E 126.54(19) . 4_456 ?
O1C Ba3 O2B 71.1(2) . . ?
O1J Ba3 O2B 170.35(18) . . ?
O1A Ba3 O2B 108.30(19) . . ?
O2H Ba3 O2B 70.6(2) . . ?
O2E Ba3 O2B 70.96(19) 4_456 . ?
O1C Ba3 O1H 109.5(2) . . ?
O1J Ba3 O1H 67.37(19) . . ?
O1A Ba3 O1H 68.6(2) . . ?
O2H Ba3 O1H 46.08(19) . . ?
O2E Ba3 O1H 172.62(19) 4_456 . ?
O2B Ba3 O1H 103.65(19) . . ?
O1C Ba3 O1B 110.8(2) . . ?
O1J Ba3 O1B 125.37(19) . . ?
O1A Ba3 O1B 67.82(18) . . ?
O2H Ba3 O1B 66.6(2) . . ?
O2E Ba3 O1B 107.7(2) 4_456 . ?
O2B Ba3 O1B 45.62(18) . . ?
O1H Ba3 O1B 70.1(2) . . ?
O1C Ba3 F1A 126.80(19) . . ?
O1J Ba3 F1A 105.48(19) . . ?
O1A Ba3 F1A 54.48(17) . . ?
O2H Ba3 F1A 133.46(19) . . ?
O2E Ba3 F1A 66.49(18) 4_456 . ?
O2B Ba3 F1A 75.1(2) . . ?
O1H Ba3 F1A 117.64(19) . . ?
O1B Ba3 F1A 66.93(18) . . ?
O1C Ba3 F1J 69.80(19) . . ?
O1J Ba3 F1J 52.68(17) . . ?
O1A Ba3 F1J 111.47(17) . . ?
O2H Ba3 F1J 111.6(2) . . ?
O2E Ba3 F1J 74.88(19) 4_456 . ?
O2B Ba3 F1J 136.18(17) . . ?
O1H Ba3 F1J 107.3(2) . . ?
O1B Ba3 F1J 177.4(2) . . ?
F1A Ba3 F1J 114.88(19) . . ?
O1C Ba3 F2E 101.38(18) . 4_456 ?
O1J Ba3 F2E 70.08(18) . 4_456 ?
O1A Ba3 F2E 80.72(18) . 4_456 ?
O2H Ba3 F2E 165.6(2) . 4_456 ?
O2E Ba3 F2E 52.30(17) 4_456 4_456 ?
O2B Ba3 F2E 117.42(18) . 4_456 ?
O1H Ba3 F2E 134.77(17) . 4_456 ?
O1B Ba3 F2E 127.7(2) . 4_456 ?
F1A Ba3 F2E 60.84(17) . 4_456 ?
F1J Ba3 F2E 54.0(2) . 4_456 ?
O1C Ba3 F4E 109.0(5) . 4_456 ?
O1J Ba3 F4E 81.1(8) . 4_456 ?
O1A Ba3 F4E 73.1(5) . 4_456 ?
O2H Ba3 F4E 175.4(8) . 4_456 ?
O2E Ba3 F4E 49.7(5) 4_456 4_456 ?
O2B Ba3 F4E 104.9(9) . 4_456 ?
O1H Ba3 F4E 137.7(5) . 4_456 ?
O1B Ba3 F4E 111.1(9) . 4_456 ?
F1A Ba3 F4E 44.2(9) . 4_456 ?
F1J Ba3 F4E 70.7(9) . 4_456 ?
F2E Ba3 F4E 16.8(9) 4_456 4_456 ?
O1I Ba4 O3I 127.8(2) . 4_557 ?
O1I Ba4 O1H 148.5(2) . . ?
O3I Ba4 O1H 79.2(2) 4_557 . ?
O1I Ba4 O2D 77.1(2) . 2 ?
O3I Ba4 O2D 121.8(2) 4_557 2 ?
O1H Ba4 O2D 103.7(2) . 2 ?
O1I Ba4 O1J 79.9(2) . . ?
O3I Ba4 O1J 145.2(2) 4_557 . ?
O1H Ba4 O1J 69.3(2) . . ?
O2D Ba4 O1J 81.1(2) 2 . ?
O1I Ba4 O1A 90.5(2) . . ?
O3I Ba4 O1A 92.1(2) 4_557 . ?
O1H Ba4 O1A 70.5(2) . . ?
O2D Ba4 O1A 144.64(19) 2 . ?
O1J Ba4 O1A 64.09(19) . . ?
O1I Ba4 O6W 65.8(2) . . ?
O3I Ba4 O6W 75.1(2) 4_557 . ?
O1H Ba4 O6W 145.0(2) . . ?
O2D Ba4 O6W 71.3(2) 2 . ?
O1J Ba4 O6W 139.68(19) . . ?
O1A Ba4 O6W 133.2(2) . . ?
O1I Ba4 O5W 70.4(2) . . ?
O3I Ba4 O5W 59.9(2) 4_557 . ?
O1H Ba4 O5W 125.4(2) . . ?
O2D Ba4 O5W 127.7(2) 2 . ?
O1J Ba4 O5W 129.5(2) . . ?
O1A Ba4 O5W 76.08(19) . . ?
O6W Ba4 O5W 58.4(2) . . ?
O1I Ba4 F1I 127.09(18) . 4_557 ?
O3I Ba4 F1I 50.60(19) 4_557 4_557 ?
O1H Ba4 F1I 81.27(19) . 4_557 ?
O2D Ba4 F1I 72.03(17) 2 4_557 ?
O1J Ba4 F1I 133.75(18) . 4_557 ?
O1A Ba4 F1I 137.32(16) . 4_557 ?
O6W Ba4 F1I 64.05(17) . 4_557 ?
O5W Ba4 F1I 96.51(17) . 4_557 ?
O1I Ba4 Ba3 108.57(15) . . ?
O3I Ba4 Ba3 106.28(16) 4_557 . ?
O1H Ba4 Ba3 41.43(16) . . ?
O2D Ba4 Ba3 113.00(15) 2 . ?
O1J Ba4 Ba3 39.24(13) . . ?
O1A Ba4 Ba3 39.99(13) . . ?
O6W Ba4 Ba3 172.51(15) . . ?
O5W Ba4 Ba3 115.62(14) . . ?
F1I Ba4 Ba3 122.67(11) 4_557 . ?
O1I Ba4 Ba5 41.13(17) . . ?
O3I Ba4 Ba5 143.54(16) 4_557 . ?
O1H Ba4 Ba5 127.46(17) . . ?
O2D Ba4 Ba5 37.05(14) 2 . ?
O1J Ba4 Ba5 70.72(13) . . ?
O1A Ba4 Ba5 118.52(13) . . ?
O6W Ba4 Ba5 69.52(13) . . ?
O5W Ba4 Ba5 106.22(12) . . ?
F1I Ba4 Ba5 103.99(10) 4_557 . ?
Ba3 Ba4 Ba5 109.946(15) . . ?
O1I Ba4 Ba5 105.84(16) . 4_557 ?
O3I Ba4 Ba5 32.27(16) 4_557 4_557 ?
O1H Ba4 Ba5 90.01(17) . 4_557 ?
O2D Ba4 Ba5 148.11(15) 2 4_557 ?
O1J Ba4 Ba5 130.82(14) . 4_557 ?
O1A Ba4 Ba5 67.02(13) . 4_557 ?
O6W Ba4 Ba5 80.87(14) . 4_557 ?
O5W Ba4 Ba5 36.52(12) . 4_557 ?
F1I Ba4 Ba5 82.05(10) 4_557 4_557 ?
Ba3 Ba4 Ba5 96.414(14) . 4_557 ?
Ba5 Ba4 Ba5 142.428(13) . 4_557 ?
O2J Ba5 O2A 150.7(2) . 4_457 ?
O2J Ba5 O1G 101.0(2) . 3_546 ?
O2A Ba5 O1G 71.1(2) 4_457 3_546 ?
O2J Ba5 O3I 83.2(2) . . ?
O2A Ba5 O3I 84.4(2) 4_457 . ?
O1G Ba5 O3I 136.92(19) 3_546 . ?
O2J Ba5 O1D 85.0(2) . 2 ?
O2A Ba5 O1D 115.0(2) 4_457 2 ?
O1G Ba5 O1D 66.0(2) 3_546 2 ?
O3I Ba5 O1D 155.98(18) . 2 ?
O2J Ba5 O2D 69.5(2) . 2 ?
O2A Ba5 O2D 139.8(2) 4_457 2 ?
O1G Ba5 O2D 110.8(2) 3_546 2 ?
O3I Ba5 O2D 110.73(18) . 2 ?
O1D Ba5 O2D 45.33(18) 2 2 ?
O2J Ba5 O7W 134.5(2) . . ?
O2A Ba5 O7W 68.5(2) 4_457 . ?
O1G Ba5 O7W 119.9(2) 3_546 . ?
O3I Ba5 O7W 80.0(2) . . ?
O1D Ba5 O7W 93.7(2) 2 . ?
O2D Ba5 O7W 77.6(2) 2 . ?
O2J Ba5 O5W 82.8(2) . 4_457 ?
O2A Ba5 O5W 68.0(2) 4_457 4_457 ?
O1G Ba5 O5W 78.3(2) 3_546 4_457 ?
O3I Ba5 O5W 59.49(19) . 4_457 ?
O1D Ba5 O5W 139.2(2) 2 4_457 ?
O2D Ba5 O5W 151.9(2) 2 4_457 ?
O7W Ba5 O5W 122.0(2) . 4_457 ?
O2J Ba5 O1I 66.6(2) . . ?
O2A Ba5 O1I 118.8(2) 4_457 . ?
O1G Ba5 O1I 167.6(2) 3_546 . ?
O3I Ba5 O1I 43.53(17) . . ?
O1D Ba5 O1I 112.47(18) 2 . ?
O2D Ba5 O1I 67.23(18) 2 . ?
O7W Ba5 O1I 72.2(2) . . ?
O5W Ba5 O1I 97.97(19) 4_457 . ?
O2J Ba5 O1W 148.1(2) . 2 ?
O2A Ba5 O1W 54.5(2) 4_457 2 ?
O1G Ba5 O1W 63.5(2) 3_546 2 ?
O3I Ba5 O1W 127.7(2) . 2 ?
O1D Ba5 O1W 63.4(2) 2 2 ?
O2D Ba5 O1W 89.4(2) 2 2 ?
O7W Ba5 O1W 57.1(2) . 2 ?
O5W Ba5 O1W 117.8(2) 4_457 2 ?
O1I Ba5 O1W 127.82(19) . 2 ?
O2J Ba5 C2D 74.3(2) . 2 ?
O2A Ba5 C2D 131.9(2) 4_457 2 ?
O1G Ba5 C2D 88.3(2) 3_546 2 ?
O3I Ba5 C2D 133.1(2) . 2 ?
O1D Ba5 C2D 22.9(2) 2 2 ?
O2D Ba5 C2D 22.6(2) 2 2 ?
O7W Ba5 C2D 87.2(2) . 2 ?
O5W Ba5 C2D 150.7(2) 4_457 2 ?
O1I Ba5 C2D 89.5(2) . 2 ?
O1W Ba5 C2D 77.4(2) 2 2 ?
O2J Ba5 C1I 70.1(2) . . ?
O2A Ba5 C1I 104.4(2) 4_457 . ?
O1G Ba5 C1I 154.4(2) 3_546 . ?
O3I Ba5 C1I 22.17(19) . . ?
O1D Ba5 C1I 134.0(2) 2 . ?
O2D Ba5 C1I 89.1(2) 2 . ?
O7W Ba5 C1I 79.0(2) . . ?
O5W Ba5 C1I 76.8(2) 4_457 . ?
O1I Ba5 C1I 22.07(19) . . ?
O1W Ba5 C1I 135.3(2) 2 . ?
C2D Ba5 C1I 111.1(2) 2 . ?
O2A C1A O1A 129.4(9) . . ?
O2A C1A C2A 114.4(8) . . ?
O1A C1A C2A 116.2(8) . . ?
C2A F1A Ba3 117.6(5) . . ?
C1A O1A Ba3 119.7(6) . . ?
C1A O1A Ba4 129.8(6) . . ?
Ba3 O1A Ba4 98.9(2) . . ?
F2A C2A F1A 106.2(8) . . ?
F2A C2A C1A 112.8(8) . . ?
F1A C2A C1A 112.4(8) . . ?
F2A C2A Br1A 107.2(7) . . ?
F1A C2A Br1A 108.6(6) . . ?
C1A C2A Br1A 109.4(6) . . ?
C1A O2A Ba5 153.4(6) . 4_557 ?
C1B O1B Ba3 91.8(6) . . ?
O1B C1B O2B 128.5(9) . . ?
O1B C1B C2B 116.8(8) . . ?
O2B C1B C2B 114.7(8) . . ?
O1B C1B Ba3 65.5(5) . . ?
O2B C1B Ba3 63.0(5) . . ?
C2B C1B Ba3 177.7(7) . . ?
C1B O2B Ba2 169.0(6) . . ?
C1B O2B Ba3 94.1(5) . . ?
Ba2 O2B Ba3 96.9(2) . . ?
F2B C2B F1B 107.6(10) . . ?
F2B C2B C1B 113.4(8) . . ?
F1B C2B C1B 110.8(9) . . ?
F2B C2B Br1B 107.5(8) . . ?
F1B C2B Br1B 106.7(7) . . ?
C1B C2B Br1B 110.5(8) . . ?
C1C O1C Ba3 135.3(6) . . ?
C1C O1C Ba2 104.6(6) . . ?
Ba3 O1C Ba2 100.4(2) . . ?
O2C C1C O1C 125.8(9) . . ?
O2C C1C C2C 118.1(9) . . ?
O1C C1C C2C 116.0(9) . . ?
O2C C1C Ba2 72.1(6) . . ?
O1C C1C Ba2 53.7(5) . . ?
C2C C1C Ba2 169.6(7) . . ?
C1C O2C Ba1 152.5(6) . . ?
C1C O2C Ba2 85.6(6) . . ?
Ba1 O2C Ba2 104.0(2) . . ?
F2C C2C F1C 105.8(8) . . ?
F2C C2C C1C 112.3(9) . . ?
F1C C2C C1C 112.3(8) . . ?
F2C C2C Br1C 108.1(7) . . ?
F1C C2C Br1C 107.3(7) . . ?
C1C C2C Br1C 110.8(7) . . ?
C2D O1D Ba1 153.1(6) . . ?
C2D O1D Ba5 93.6(6) . 2_554 ?
Ba1 O1D Ba5 106.6(2) . 2_554 ?
F2D C1D F1D 108.0(8) . . ?
F2D C1D C2D 111.2(7) . . ?
F1D C1D C2D 111.2(8) . . ?
F2D C1D Br2D 108.0(6) . . ?
F1D C1D Br2D 108.4(6) . . ?
C2D C1D Br2D 109.8(6) . . ?
O2D C2D O1D 126.6(9) . . ?
O2D C2D C1D 116.1(8) . . ?
O1D C2D C1D 117.3(8) . . ?
O2D C2D Ba5 64.0(5) . 2_554 ?
O1D C2D Ba5 63.5(5) . 2_554 ?
C1D C2D Ba5 169.0(6) . 2_554 ?
C2D O2D Ba4 150.5(6) . 2_554 ?
C2D O2D Ba5 93.4(5) . 2_554 ?
Ba4 O2D Ba5 108.7(2) 2_554 2_554 ?
C1E O1E Ba1 144.5(6) . . ?
C1E O2E Ba2 128.4(6) . 4_556 ?
C1E O2E Ba3 133.1(6) . 4_556 ?
Ba2 O2E Ba3 95.70(19) 4_556 4_556 ?
O1E C1E O2E 130.8(9) . . ?
O1E C1E C2E 113.7(8) . . ?
O2E C1E C2E 115.5(8) . . ?
O1E C1E C3E 113.3(14) . . ?
O2E C1E C3E 111.9(12) . . ?
F1E C2E F2E 107.2(9) . . ?
F1E C2E C1E 110.7(9) . . ?
F2E C2E C1E 111.4(8) . . ?
F1E C2E Br1E 109.0(8) . . ?
F2E C2E Br1E 107.8(7) . . ?
C1E C2E Br1E 110.5(8) . . ?
C2E F2E Ba3 124.0(5) . 4_556 ?
F3E C3E F4E 108(2) . . ?
F3E C3E C1E 110(2) . . ?
F4E C3E C1E 110.2(19) . . ?
F3E C3E Br2E 108.9(18) . . ?
F4E C3E Br2E 106.2(17) . . ?
C1E C3E Br2E 113.5(13) . . ?
C1F O1F Ba2 137.1(6) . . ?
C1F O1F Ba1 105.6(6) . . ?
Ba2 O1F Ba1 115.3(2) . . ?
C1F O2F Ba2 154.8(6) . 4_556 ?
C1F O2F Ba1 81.6(6) . . ?
Ba2 O2F Ba1 101.8(3) 4_556 . ?
O2F C1F O1F 128.2(10) . . ?
O2F C1F C3F 103.8(14) . . ?
O1F C1F C3F 128.0(14) . . ?
O2F C1F C2F 119.0(9) . . ?
O1F C1F C2F 112.7(8) . . ?
O2F C1F Ba1 76.9(6) . . ?
O1F C1F Ba1 53.3(5) . . ?
C3F C1F Ba1 165.5(10) . . ?
C2F C1F Ba1 156.8(7) . . ?
F2F C2F F1F 106.1(10) . . ?
F2F C2F C1F 111.4(9) . . ?
F1F C2F C1F 110.1(10) . . ?
F2F C2F Br1F 108.3(8) . . ?
F1F C2F Br1F 109.8(8) . . ?
C1F C2F Br1F 110.9(8) . . ?
C2F F2F Ba2 120.2(7) . . ?
F4F C3F F3F 108(2) . . ?
F4F C3F C1F 110.9(19) . . ?
F3F C3F C1F 110.3(19) . . ?
F4F C3F Br2F 108.9(18) . . ?
F3F C3F Br2F 112.0(18) . . ?
C1F C3F Br2F 106.5(14) . . ?
C1G O1G Ba5 158.9(7) . 3_556 ?
C1G O1G Ba1 89.8(6) . 4_456 ?
Ba5 O1G Ba1 105.7(2) 3_556 4_456 ?
C1G O2G Ba2 147.4(7) . . ?
C1G O2G Ba1 94.7(6) . 4_456 ?
Ba2 O2G Ba1 116.5(3) . 4_456 ?
O1G C1G O2G 129.1(10) . . ?
O1G C1G C3G 120(2) . . ?
O2G C1G C3G 109(2) . . ?
O1G C1G C2G 115.7(9) . . ?
O2G C1G C2G 115.1(9) . . ?
O1G C1G Ba1 67.8(6) . 4_456 ?
O2G C1G Ba1 62.7(5) . 4_456 ?
C2G C1G Ba1 166.4(7) . 4_456 ?
F2G C2G F1G 106.7(8) . . ?
F2G C2G C1G 110.9(9) . . ?
F1G C2G C1G 111.6(9) . . ?
F2G C2G Br1G 108.8(7) . . ?
F1G C2G Br1G 107.9(7) . . ?
C1G C2G Br1G 110.8(7) . . ?
F4G C3G F3G 109(2) . . ?
F4G C3G C1G 113(2) . . ?
F3G C3G C1G 114(2) . . ?
F4G C3G Br2G 110.4(19) . . ?
F3G C3G Br2G 108.8(19) . . ?
C1G C3G Br2G 101.8(13) . . ?
C3G F3G Ba2 114(3) . . ?
C1H O2H Ba3 95.1(6) . . ?
C1H O1H Ba4 166.9(7) . . ?
C1H O1H Ba3 92.3(6) . . ?
Ba4 O1H Ba3 100.6(2) . . ?
O2H C1H O1H 126.1(9) . . ?
O2H C1H C2H 118.2(9) . . ?
O1H C1H C2H 115.6(9) . . ?
O2H C1H C3H 113.2(14) . . ?
O1H C1H C3H 117.8(14) . . ?
O2H C1H Ba3 62.0(5) . . ?
O1H C1H Ba3 64.4(5) . . ?
C2H C1H Ba3 177.4(7) . . ?
C3H C1H Ba3 156.2(10) . . ?
F2H C2H F1H 106.7(11) . . ?
F2H C2H C1H 113.7(9) . . ?
F1H C2H C1H 113.7(9) . . ?
F2H C2H Br1H 107.6(8) . . ?
F1H C2H Br1H 108.9(8) . . ?
C1H C2H Br1H 106.1(8) . . ?
F3H C3H F4H 105(2) . . ?
F3H C3H C1H 118(2) . . ?
F4H C3H C1H 116(2) . . ?
F3H C3H Br2H 108.9(18) . . ?
F4H C3H Br2H 107.1(18) . . ?
C1H C3H Br2H 101.0(11) . . ?
O1I C1I O3I 127.2(10) . . ?
O1I C1I C2I 117.7(8) . . ?
O3I C1I C2I 115.0(8) . . ?
O1I C1I Ba5 71.6(6) . . ?
O3I C1I Ba5 59.3(5) . . ?
C2I C1I Ba5 156.6(6) . . ?
C2I F1I Ba4 115.4(5) . 4_457 ?
C1I O1I Ba4 157.7(7) . . ?
C1I O1I Ba5 86.3(6) . . ?
Ba4 O1I Ba5 105.0(2) . . ?
F1I C2I F2I 106.7(8) . . ?
F1I C2I C1I 111.8(8) . . ?
F2I C2I C1I 111.9(8) . . ?
F1I C2I Br1I 108.6(6) . . ?
F2I C2I Br1I 108.4(6) . . ?
C1I C2I Br1I 109.3(6) . . ?
C1I O3I Ba4 143.4(7) . 4_457 ?
C1I O3I Ba5 98.6(6) . . ?
Ba4 O3I Ba5 117.7(2) 4_457 . ?
C1J O1J Ba3 136.5(6) . . ?
C1J O1J Ba4 123.0(6) . . ?
Ba3 O1J Ba4 100.4(2) . . ?
C1J O2J Ba5 158.6(7) . . ?
O2J C1J O1J 129.2(9) . . ?
O2J C1J C2J 115.2(9) . . ?
O1J C1J C2J 115.6(9) . . ?
F2J C2J F1J 105.9(9) . . ?
F2J C2J C1J 111.0(9) . . ?
F1J C2J C1J 111.2(8) . . ?
F2J C2J Br1J 108.1(7) . . ?
F1J C2J Br1J 107.4(7) . . ?
C1J C2J Br1J 113.0(7) . . ?
C2J F1J Ba3 123.5(5) . . ?
Ba1 O1W Ba5 95.9(2) . 2_554 ?
Ba5 O5W Ba4 105.4(2) 4_557 . ?

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
O2A C1A O1A Ba3 -129.2(9) . . . . ?
C2A C1A O1A Ba3 50.2(10) . . . . ?
O2A C1A O1A Ba4 5.8(14) . . . . ?
C2A C1A O1A Ba4 -174.8(5) . . . . ?
Ba3 F1A C2A F2A 108.3(7) . . . . ?
Ba3 F1A C2A C1A -15.5(9) . . . . ?
Ba3 F1A C2A Br1A -136.7(4) . . . . ?
O2A C1A C2A F2A 39.5(12) . . . . ?
O1A C1A C2A F2A -140.0(8) . . . . ?
O2A C1A C2A F1A 159.5(8) . . . . ?
O1A C1A C2A F1A -20.0(12) . . . . ?
O2A C1A C2A Br1A -79.7(9) . . . . ?
O1A C1A C2A Br1A 100.8(8) . . . . ?
O1A C1A O2A Ba5 10(2) . . . 4_557 ?
C2A C1A O2A Ba5 -169.0(10) . . . 4_557 ?
Ba3 O1B C1B O2B 2.0(12) . . . . ?
Ba3 O1B C1B C2B 179.9(8) . . . . ?
O1B C1B O2B Ba2 170(3) . . . . ?
C2B C1B O2B Ba2 -8(4) . . . . ?
Ba3 C1B O2B Ba2 172(4) . . . . ?
O1B C1B O2B Ba3 -2.0(12) . . . . ?
C2B C1B O2B Ba3 -180.0(8) . . . . ?
O1B C1B C2B F2B -154.2(10) . . . . ?
O2B C1B C2B F2B 24.0(14) . . . . ?
O1B C1B C2B F1B -33.0(13) . . . . ?
O2B C1B C2B F1B 145.2(9) . . . . ?
O1B C1B C2B Br1B 85.0(10) . . . . ?
O2B C1B C2B Br1B -96.8(9) . . . . ?
Ba3 O1C C1C O2C -119.7(10) . . . . ?
Ba2 O1C C1C O2C 2.1(11) . . . . ?
Ba3 O1C C1C C2C 60.3(11) . . . . ?
Ba2 O1C C1C C2C -177.8(7) . . . . ?
Ba3 O1C C1C Ba2 -121.9(8) . . . . ?
O1C C1C O2C Ba1 110.4(15) . . . . ?
C2C C1C O2C Ba1 -69.6(18) . . . . ?
Ba2 C1C O2C Ba1 112.2(14) . . . . ?
O1C C1C O2C Ba2 -1.8(9) . . . . ?
C2C C1C O2C Ba2 178.2(8) . . . . ?
O2C C1C C2C F2C 167.1(8) . . . . ?
O1C C1C C2C F2C -12.9(12) . . . . ?
Ba2 C1C C2C F2C -23(4) . . . . ?
O2C C1C C2C F1C 48.1(12) . . . . ?
O1C C1C C2C F1C -131.9(9) . . . . ?
Ba2 C1C C2C F1C -142(3) . . . . ?
O2C C1C C2C Br1C -71.9(10) . . . . ?
O1C C1C C2C Br1C 108.1(8) . . . . ?
Ba2 C1C C2C Br1C 98(4) . . . . ?
Ba1 O1D C2D O2D -128.1(13) . . . . ?
Ba5 O1D C2D O2D 11.2(11) 2_554 . . . ?
Ba1 O1D C2D C1D 53.0(18) . . . . ?
Ba5 O1D C2D C1D -167.7(7) 2_554 . . . ?
Ba1 O1D C2D Ba5 -139.3(15) . . . 2_554 ?
F2D C1D C2D O2D 47.4(12) . . . . ?
F1D C1D C2D O2D 167.8(8) . . . . ?
Br2D C1D C2D O2D -72.1(9) . . . . ?
F2D C1D C2D O1D -133.6(9) . . . . ?
F1D C1D C2D O1D -13.1(12) . . . . ?
Br2D C1D C2D O1D 106.9(9) . . . . ?
F2D C1D C2D Ba5 135(3) . . . 2_554 ?
F1D C1D C2D Ba5 -105(3) . . . 2_554 ?
Br2D C1D C2D Ba5 15(4) . . . 2_554 ?
O1D C2D O2D Ba4 -150.3(9) . . . 2_554 ?
C1D C2D O2D Ba4 28.6(17) . . . 2_554 ?
Ba5 C2D O2D Ba4 -139.1(13) 2_554 . . 2_554 ?
O1D C2D O2D Ba5 -11.2(11) . . . 2_554 ?
C1D C2D O2D Ba5 167.7(7) . . . 2_554 ?
Ba1 O1E C1E O2E -43.2(19) . . . . ?
Ba1 O1E C1E C2E 136.0(9) . . . . ?
Ba1 O1E C1E C3E 112.2(14) . . . . ?
Ba2 O2E C1E O1E -1.6(17) 4_556 . . . ?
Ba3 O2E C1E O1E -157.8(8) 4_556 . . . ?
Ba2 O2E C1E C2E 179.1(6) 4_556 . . . ?
Ba3 O2E C1E C2E 22.9(14) 4_556 . . . ?
Ba2 O2E C1E C3E -157.4(13) 4_556 . . . ?
Ba3 O2E C1E C3E 46.4(16) 4_556 . . . ?
O1E C1E C2E F1E 40.6(13) . . . . ?
O2E C1E C2E F1E -140.0(10) . . . . ?
O1E C1E C2E F2E 159.9(9) . . . . ?
O2E C1E C2E F2E -20.8(13) . . . . ?
O1E C1E C2E Br1E -80.3(10) . . . . ?
O2E C1E C2E Br1E 99.1(9) . . . . ?
F1E C2E F2E Ba3 133.9(7) . . . 4_556 ?
C1E C2E F2E Ba3 12.7(12) . . . 4_556 ?
Br1E C2E F2E Ba3 -108.8(6) . . . 4_556 ?
O1E C1E C3E F3E -65(2) . . . . ?
O2E C1E C3E F3E 95(2) . . . . ?
O1E C1E C3E F4E 176(2) . . . . ?
O2E C1E C3E F4E -24(2) . . . . ?
O1E C1E C3E Br2E 57(2) . . . . ?
O2E C1E C3E Br2E -142.6(15) . . . . ?
F3E C3E F4E Ba3 -120(3) . . . 4_556 ?
C1E C3E F4E Ba3 0(3) . . . 4_556 ?
Br2E C3E F4E Ba3 124(2) . . . 4_556 ?
Ba2 O2F C1F O1F 115.1(16) 4_556 . . . ?
Ba1 O2F C1F O1F 15.4(10) . . . . ?
Ba2 O2F C1F C3F -65(2) 4_556 . . . ?
Ba1 O2F C1F C3F -165.1(11) . . . . ?
Ba2 O2F C1F C2F -62(2) 4_556 . . . ?
Ba1 O2F C1F C2F -161.9(9) . . . . ?
Ba2 O2F C1F Ba1 99.8(16) 4_556 . . . ?
Ba2 O1F C1F O2F 178.8(7) . . . . ?
Ba1 O1F C1F O2F -18.8(12) . . . . ?
Ba2 O1F C1F C3F -0.6(18) . . . . ?
Ba1 O1F C1F C3F 161.8(13) . . . . ?
Ba2 O1F C1F C2F -3.8(13) . . . . ?
Ba1 O1F C1F C2F 158.6(7) . . . . ?
Ba2 O1F C1F Ba1 -162.4(9) . . . . ?
O2F C1F C2F F2F -162.0(9) . . . . ?
O1F C1F C2F F2F 20.4(13) . . . . ?
Ba1 C1F C2F F2F 68.3(19) . . . . ?
O2F C1F C2F F1F -44.5(13) . . . . ?
O1F C1F C2F F1F 137.9(10) . . . . ?
Ba1 C1F C2F F1F -174.2(12) . . . . ?
O2F C1F C2F Br1F 77.4(11) . . . . ?
O1F C1F C2F Br1F -100.3(9) . . . . ?
Ba1 C1F C2F Br1F -52(2) . . . . ?
F1F C2F F2F Ba2 -146.7(7) . . . . ?
C1F C2F F2F Ba2 -26.8(12) . . . . ?
Br1F C2F F2F Ba2 95.4(7) . . . . ?
O2F C1F C3F F4F -132(2) . . . . ?
O1F C1F C3F F4F 47(3) . . . . ?
Ba1 C1F C3F F4F 137(5) . . . . ?
O2F C1F C3F F3F -12(2) . . . . ?
O1F C1F C3F F3F 167(2) . . . . ?
Ba1 C1F C3F F3F -103(5) . . . . ?
O2F C1F C3F Br2F 109.4(17) . . . . ?
O1F C1F C3F Br2F -71(2) . . . . ?
Ba1 C1F C3F Br2F 18(6) . . . . ?
Ba5 O1G C1G O2G 151.3(13) 3_556 . . . ?
Ba1 O1G C1G O2G 13.5(12) 4_456 . . . ?
Ba5 O1G C1G C3G -46(3) 3_556 . . . ?
Ba1 O1G C1G C3G 176.0(13) 4_456 . . . ?
Ba5 O1G C1G C2G -28(2) 3_556 . . . ?
Ba1 O1G C1G C2G -165.6(8) 4_456 . . . ?
Ba5 O1G C1G Ba1 137.8(19) 3_556 . . 4_456 ?
Ba2 O2G C1G O1G -178.0(8) . . . . ?
Ba1 O2G C1G O1G -14.1(13) 4_456 . . . ?
Ba2 O2G C1G C3G 18(2) . . . . ?
Ba1 O2G C1G C3G -178.0(12) 4_456 . . . ?
Ba2 O2G C1G C2G 1.2(19) . . . . ?
Ba1 O2G C1G C2G 165.1(7) 4_456 . . . ?
Ba2 O2G C1G Ba1 -163.8(14) . . . 4_456 ?
O1G C1G C2G F2G -63.7(12) . . . . ?
O2G C1G C2G F2G 117.0(11) . . . . ?
Ba1 C1G C2G F2G -166(2) 4_456 . . . ?
O1G C1G C2G F1G 177.5(9) . . . . ?
O2G C1G C2G F1G -1.8(13) . . . . ?
Ba1 C1G C2G F1G 76(3) 4_456 . . . ?
O1G C1G C2G Br1G 57.2(11) . . . . ?
O2G C1G C2G Br1G -122.1(9) . . . . ?
Ba1 C1G C2G Br1G -45(3) 4_456 . . . ?
O1G C1G C3G F4G -29(3) . . . . ?
O2G C1G C3G F4G 137(3) . . . . ?
O1G C1G C3G F3G -154(3) . . . . ?
O2G C1G C3G F3G 12(3) . . . . ?
O1G C1G C3G Br2G 89(2) . . . . ?
O2G C1G C3G Br2G -105(2) . . . . ?
F4G C3G F3G Ba2 -151(3) . . . . ?
C1G C3G F3G Ba2 -24(3) . . . . ?
Br2G C3G F3G Ba2 89(2) . . . . ?
Ba3 O2H C1H O1H 6.2(11) . . . . ?
Ba3 O2H C1H C2H -177.0(8) . . . . ?
Ba3 O2H C1H C3H -154.0(10) . . . . ?
Ba4 O1H C1H O2H 165(2) . . . . ?
Ba3 O1H C1H O2H -6.1(11) . . . . ?
Ba4 O1H C1H C2H -12(4) . . . . ?
Ba3 O1H C1H C2H 177.1(8) . . . . ?
Ba4 O1H C1H C3H -36(4) . . . . ?
Ba3 O1H C1H C3H 153.4(11) . . . . ?
Ba4 O1H C1H Ba3 171(3) . . . . ?
O2H C1H C2H F2H -153.3(10) . . . . ?
O1H C1H C2H F2H 23.8(14) . . . . ?
O2H C1H C2H F1H -30.9(15) . . . . ?
O1H C1H C2H F1H 146.2(10) . . . . ?
O2H C1H C2H Br1H 88.7(10) . . . . ?
O1H C1H C2H Br1H -94.2(9) . . . . ?
O2H C1H C3H F3H 35(2) . . . . ?
O1H C1H C3H F3H -127(2) . . . . ?
Ba3 C1H C3H F3H -38(4) . . . . ?
O2H C1H C3H F4H 161(2) . . . . ?
O1H C1H C3H F4H -1(2) . . . . ?
Ba3 C1H C3H F4H 88(3) . . . . ?
O2H C1H C3H Br2H -83.8(15) . . . . ?
O1H C1H C3H Br2H 114.1(14) . . . . ?
Ba3 C1H C3H Br2H -157(2) . . . . ?
O3I C1I O1I Ba4 143.5(13) . . . . ?
C2I C1I O1I Ba4 -35(2) . . . . ?
Ba5 C1I O1I Ba4 121.8(17) . . . . ?
O3I C1I O1I Ba5 21.7(10) . . . . ?
C2I C1I O1I Ba5 -156.6(8) . . . . ?
Ba4 F1I C2I F2I -141.3(6) 4_457 . . . ?
Ba4 F1I C2I C1I -18.6(9) 4_457 . . . ?
Ba4 F1I C2I Br1I 102.1(5) 4_457 . . . ?
O1I C1I C2I F1I -159.5(8) . . . . ?
O3I C1I C2I F1I 22.0(12) . . . . ?
Ba5 C1I C2I F1I 92.0(16) . . . . ?
O1I C1I C2I F2I -39.9(12) . . . . ?
O3I C1I C2I F2I 141.6(8) . . . . ?
Ba5 C1I C2I F2I -148.3(12) . . . . ?
O1I C1I C2I Br1I 80.3(9) . . . . ?
O3I C1I C2I Br1I -98.3(8) . . . . ?
Ba5 C1I C2I Br1I -28.2(17) . . . . ?
O1I C1I O3I Ba4 164.4(7) . . . 4_457 ?
C2I C1I O3I Ba4 -17.3(15) . . . 4_457 ?
Ba5 C1I O3I Ba4 -171.5(11) . . . 4_457 ?
O1I C1I O3I Ba5 -24.1(11) . . . . ?
C2I C1I O3I Ba5 154.2(7) . . . . ?
Ba5 O2J C1J O1J -20(3) . . . . ?
Ba5 O2J C1J C2J 157.3(16) . . . . ?
Ba3 O1J C1J O2J -172.9(8) . . . . ?
Ba4 O1J C1J O2J 10.0(16) . . . . ?
Ba3 O1J C1J C2J 10.1(15) . . . . ?
Ba4 O1J C1J C2J -167.0(7) . . . . ?
O2J C1J C2J F2J -65.0(13) . . . . ?
O1J C1J C2J F2J 112.4(11) . . . . ?
O2J C1J C2J F1J 177.4(10) . . . . ?
O1J C1J C2J F1J -5.2(14) . . . . ?
O2J C1J C2J Br1J 56.5(12) . . . . ?
O1J C1J C2J Br1J -126.1(9) . . . . ?
F2J C2J F1J Ba3 -120.5(7) . . . . ?
C1J C2J F1J Ba3 0.2(12) . . . . ?
Br1J C2J F1J Ba3 124.3(5) . . . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.201



