#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:42:36 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303869 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064062
loop_
_publ_author_name
'Werner, Daniel'
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 New examples of --C--F--Ae (Ae = alkaline earth) and --C--F--K bonding
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18725
_journal_page_last               18734
_journal_paper_doi               10.1039/D5NJ03383G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C174 H168 Ba19 F80 N18 O24'
_chemical_formula_sum            'C174 H168 Ba19 F80 N18 O24'
_chemical_formula_weight         7024.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   35.146(5)
_cell_length_b                   35.146(5)
_cell_length_c                   21.634(4)
_cell_measurement_reflns_used    11839
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     23143(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78939
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.636
_diffrn_source                   'MX Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             9942
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         11839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             11839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           new_sad_a_sq
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_original_cell_volume        23143(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7064062
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23)
1.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C29(H29A,H29B,H29C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.67112(2) 0.47166(2) 0.51165(2) 0.06539(12) Uani 1 1 d . . . . .
Ba2 Ba 0.59981(2) 0.40955(2) 0.33646(2) 0.05746(11) Uani 1 1 d . . . . .
Ba3 Ba 0.666667 0.333333 0.333333 0.05323(19) Uani 1 6 d S T P . .
Ba4 Ba 0.73834(2) 0.40488(2) 0.49778(2) 0.06014(11) Uani 1 1 d . . . . .
C1 C 0.5639(2) 0.4133(2) 0.6312(3) 0.0844(18) Uani 1 1 d . . . . .
C2 C 0.53456(17) 0.42183(17) 0.5903(3) 0.0713(15) Uani 1 1 d . . . . .
C3 C 0.48936(18) 0.39524(18) 0.5989(3) 0.088(2) Uani 1 1 d . . . . .
H3 H 0.478381 0.372589 0.629154 0.105 Uiso 1 1 calc R U . . .
C4 C 0.46063(19) 0.40208(19) 0.5633(4) 0.103(3) Uani 1 1 d . . . . .
H4 H 0.429832 0.384914 0.569818 0.124 Uiso 1 1 calc R U . . .
C5 C 0.47750(18) 0.43477(17) 0.5171(3) 0.0831(19) Uani 1 1 d . . . . .
H5 H 0.458068 0.438530 0.490643 0.100 Uiso 1 1 calc R U . . .
C6 C 0.52254(17) 0.46140(16) 0.5105(3) 0.0774(17) Uani 1 1 d . . . . .
H6 H 0.533508 0.483751 0.479871 0.093 Uiso 1 1 calc R U . . .
C7 C 0.55244(16) 0.45635(16) 0.5477(3) 0.0723(16) Uani 1 1 d . . . . .
C8 C 0.61512(17) 0.52267(17) 0.5210(3) 0.0752(16) Uani 1 1 d . . . . .
H8 H 0.596843 0.534975 0.513619 0.090 Uiso 1 1 calc R U . . .
C9 C 0.67578(17) 0.58924(16) 0.4897(3) 0.086(2) Uani 1 1 d . . . . .
C10 C 0.6514(2) 0.6078(2) 0.4644(4) 0.108(3) Uani 1 1 d . . . . .
H10 H 0.620384 0.590233 0.460276 0.130 Uiso 1 1 calc R U . . .
C11 C 0.6722(3) 0.6509(2) 0.4458(5) 0.143(4) Uani 1 1 d . . . . .
H11 H 0.655079 0.662862 0.430501 0.172 Uiso 1 1 calc R U . . .
C12 C 0.7172(2) 0.6772(2) 0.4485(5) 0.130(3) Uani 1 1 d . . . . .
H12 H 0.730711 0.707207 0.436398 0.156 Uiso 1 1 calc R U . . .
C13 C 0.7421(2) 0.6599(2) 0.4688(4) 0.106(2) Uani 1 1 d . . . . .
H13 H 0.773245 0.677392 0.468356 0.127 Uiso 1 1 calc R U . . .
C14 C 0.72232(18) 0.61661(17) 0.4903(3) 0.0841(19) Uani 1 1 d . . . . .
C15 C 0.75014(19) 0.59959(19) 0.5143(4) 0.0839(19) Uani 1 1 d . . . . .
C16 C 0.82116(16) 0.59814(16) 0.3343(4) 0.086(2) Uani 1 1 d . . . . .
C17 C 0.79557(16) 0.62102(15) 0.3254(3) 0.0727(16) Uani 1 1 d . . . . .
C18 C 0.81750(19) 0.66622(16) 0.3186(3) 0.0854(19) Uani 1 1 d . . . . .
H18 H 0.848687 0.682660 0.319628 0.102 Uiso 1 1 calc R U . . .
C19 C 0.7936(2) 0.68698(17) 0.3103(4) 0.100(2) Uani 1 1 d . . . . .
H19 H 0.808336 0.718111 0.307547 0.120 Uiso 1 1 calc R U . . .
C20 C 0.7487(2) 0.66342(17) 0.3060(4) 0.096(2) Uani 1 1 d . . . . .
H20 H 0.732714 0.678193 0.298558 0.115 Uiso 1 1 calc R U . . .
C21 C 0.72657(19) 0.61834(16) 0.3126(3) 0.0818(18) Uani 1 1 d . . . . .
H21 H 0.695438 0.602215 0.309521 0.098 Uiso 1 1 calc R U . . .
C22 C 0.74949(16) 0.59649(14) 0.3235(3) 0.0704(15) Uani 1 1 d . . . . .
C23 C 0.69149(14) 0.53014(13) 0.3612(3) 0.0662(15) Uani 1 1 d . . . . .
H23 H 0.679398 0.547196 0.376306 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6758(2) 0.5305(2) 0.6673(4) 0.110(2) Uani 1 1 d . . . . .
H24A H 0.658189 0.516745 0.704329 0.165 Uiso 1 1 calc R U . . .
H24B H 0.658493 0.536693 0.637712 0.165 Uiso 1 1 calc R U . . .
H24C H 0.702220 0.558046 0.678779 0.165 Uiso 1 1 calc R U . . .
C25 C 0.7147(2) 0.4934(3) 0.6808(3) 0.100(2) Uani 1 1 d . . . . .
H25A H 0.698572 0.480369 0.719731 0.120 Uiso 1 1 calc R U . . .
H25B H 0.741952 0.521110 0.690740 0.120 Uiso 1 1 calc R U . . .
C26 C 0.7256(2) 0.4618(2) 0.6489(4) 0.097(2) Uani 1 1 d . . . . .
H26A H 0.744826 0.456240 0.676355 0.116 Uiso 1 1 calc R U . . .
H26B H 0.698064 0.433502 0.642855 0.116 Uiso 1 1 calc R U . . .
C27 C 0.79020(18) 0.51518(19) 0.5961(4) 0.090(2) Uani 1 1 d . . . . .
H27A H 0.807479 0.509945 0.627609 0.108 Uiso 1 1 calc R U . . .
H27B H 0.787465 0.540663 0.609311 0.108 Uiso 1 1 calc R U . . .
C28 C 0.81301(18) 0.52454(16) 0.5347(3) 0.0822(19) Uani 1 1 d . . . . .
H28A H 0.795068 0.528291 0.502593 0.099 Uiso 1 1 calc R U . . .
H28B H 0.841840 0.551913 0.536977 0.099 Uiso 1 1 calc R U . . .
C29 C 0.84468(15) 0.49645(16) 0.4642(3) 0.0769(17) Uani 1 1 d . . . . .
H29A H 0.828922 0.499670 0.429086 0.115 Uiso 1 1 calc R U . . .
H29B H 0.849703 0.471822 0.456619 0.115 Uiso 1 1 calc R U . . .
H29C H 0.872974 0.523528 0.469359 0.115 Uiso 1 1 calc R U . . .
F1 F 0.54164(11) 0.37721(12) 0.66669(19) 0.0969(11) Uani 1 1 d . . . . .
F2 F 0.58944(12) 0.44673(11) 0.66907(19) 0.0951(11) Uani 1 1 d . . . . .
F3 F 0.59261(10) 0.40535(10) 0.59756(18) 0.0835(9) Uani 1 1 d . . . . .
F4 F 0.74501(13) 0.59006(14) 0.5731(3) 0.1179(14) Uani 1 1 d . . . . .
F5 F 0.79350(11) 0.62877(12) 0.5054(2) 0.1209(15) Uani 1 1 d . . . . .
F6 F 0.74387(9) 0.56279(10) 0.4845(2) 0.0921(11) Uani 1 1 d . . . . .
F7 F 0.81440(9) 0.56898(9) 0.28821(19) 0.0909(11) Uani 1 1 d . . . . .
F8 F 0.81319(9) 0.57513(11) 0.3865(2) 0.0937(11) Uani 1 1 d . . . . .
F9 F 0.86528(10) 0.62650(11) 0.3331(2) 0.1235(17) Uani 1 1 d . . . . .
F10 F 0.60906(8) 0.40840(8) 0.45387(15) 0.0657(8) Uani 1 1 d . . . . .
F11 F 0.59510(7) 0.33618(7) 0.37194(16) 0.0575(7) Uani 1 1 d . . . . .
F12 F 0.666667 0.333333 0.4534(2) 0.0590(12) Uani 1 3 d S T P . .
F13 F 0.73144(8) 0.46893(8) 0.44801(15) 0.0625(7) Uani 1 1 d . . . . .
F14 F 0.66652(8) 0.39794(8) 0.54589(16) 0.0669(8) Uani 1 1 d . . . . .
N1 N 0.59790(13) 0.48210(13) 0.5417(2) 0.0710(13) Uani 1 1 d . . . . .
N2 N 0.65798(13) 0.54633(12) 0.5104(3) 0.0756(14) Uani 1 1 d . . . . .
N3 N 0.72876(12) 0.55011(11) 0.3317(2) 0.0678(13) Uani 1 1 d . . . . .
O1 O 0.68842(13) 0.50135(14) 0.6396(2) 0.0948(13) Uani 1 1 d . . . . .
O2 O 0.74694(11) 0.47659(12) 0.5901(2) 0.0803(11) Uani 1 1 d . . . . .
O3 O 0.81894(11) 0.48815(10) 0.5194(2) 0.0726(11) Uani 1 1 d . . . . .
O4 O 0.67032(9) 0.48857(9) 0.37072(19) 0.0662(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 Ba1 Ba4 178.42(10) . . ?
F3 Ba1 Ba4 99.28(5) . . ?
F3 Ba1 C8 79.95(11) . . ?
F6 Ba1 Ba4 99.80(6) . . ?
F6 Ba1 C8 81.45(11) . . ?
F6 Ba1 F3 149.89(9) . . ?
F6 Ba1 O2 78.25(10) . . ?
F6 Ba1 O4 71.79(9) . . ?
F10 Ba1 Ba4 87.20(6) . . ?
F10 Ba1 C8 91.23(11) . . ?
F10 Ba1 F3 66.00(10) . . ?
F10 Ba1 F6 137.98(11) . . ?
F10 Ba1 F13 93.86(9) . . ?
F10 Ba1 F14 70.81(9) . . ?
F10 Ba1 N1 77.80(11) . . ?
F10 Ba1 N2 109.56(11) . . ?
F10 Ba1 O1 135.83(11) . . ?
F10 Ba1 O2 131.33(9) . . ?
F10 Ba1 O4 66.27(9) . . ?
F13 Ba1 Ba4 38.29(6) . . ?
F13 Ba1 C8 142.08(13) . . ?
F13 Ba1 F3 135.82(8) . . ?
F13 Ba1 F6 69.84(8) . . ?
F13 Ba1 F14 76.04(9) . . ?
F13 Ba1 N1 160.37(12) . . ?
F13 Ba1 N2 122.65(11) . . ?
F13 Ba1 O1 119.61(10) . . ?
F13 Ba1 O2 65.92(11) . . ?
F13 Ba1 O4 64.42(8) . . ?
F14 Ba1 Ba4 38.85(6) . . ?
F14 Ba1 C8 140.29(12) . . ?
F14 Ba1 F3 60.48(8) . . ?
F14 Ba1 F6 135.32(8) . . ?
F14 Ba1 N1 116.71(11) . . ?
F14 Ba1 N2 160.68(12) . . ?
F14 Ba1 O1 89.09(12) . . ?
F14 Ba1 O2 61.67(9) . . ?
F14 Ba1 O4 117.65(9) . . ?
N1 Ba1 Ba4 155.29(8) . . ?
N1 Ba1 C8 23.67(12) . . ?
N1 Ba1 F3 56.73(10) . . ?
N1 Ba1 F6 104.49(10) . . ?
N1 Ba1 N2 47.09(12) . . ?
N1 Ba1 O1 77.14(13) . . ?
N1 Ba1 O2 132.56(13) . . ?
N1 Ba1 O4 95.96(12) . . ?
N2 Ba1 Ba4 157.38(8) . . ?
N2 Ba1 C8 23.91(11) . . ?
N2 Ba1 F3 101.41(10) . . ?
N2 Ba1 F6 57.57(10) . . ?
N2 Ba1 O1 77.45(15) . . ?
N2 Ba1 O2 118.70(12) . . ?
N2 Ba1 O4 78.22(12) . . ?
O1 Ba1 Ba4 101.43(9) . . ?
O1 Ba1 C8 79.62(14) . . ?
O1 Ba1 F3 69.86(11) . . ?
O1 Ba1 F6 83.65(12) . . ?
O1 Ba1 O2 55.83(11) . . ?
O1 Ba1 O4 152.08(11) . . ?
O2 Ba1 Ba4 48.94(7) . . ?
O2 Ba1 C8 132.46(13) . . ?
O2 Ba1 F3 97.37(11) . . ?
O2 Ba1 O4 128.16(10) . . ?
O4 Ba1 Ba4 95.79(5) . . ?
O4 Ba1 C8 83.69(13) . . ?
O4 Ba1 F3 128.83(8) . . ?
Ba3 Ba2 Ba2 60.0 . 18_545 ?
Ba4 Ba2 Ba2 60.215(9) 2_655 18_545 ?
Ba4 Ba2 Ba3 60.061(8) 2_655 . ?
C23 Ba2 Ba2 58.90(7) 18_545 18_545 ?
C23 Ba2 Ba3 117.70(7) 18_545 . ?
C23 Ba2 Ba4 98.03(10) 18_545 2_655 ?
F7 Ba2 Ba2 133.49(6) 18_545 18_545 ?
F7 Ba2 Ba3 157.88(7) 18_545 . ?
F7 Ba2 Ba4 108.26(8) 18_545 2_655 ?
F7 Ba2 C23 81.11(10) 18_545 18_545 ?
F10 Ba2 Ba2 91.27(5) . 18_545 ?
F10 Ba2 Ba3 83.92(5) . . ?
F10 Ba2 Ba4 33.01(5) . 2_655 ?
F10 Ba2 C23 108.14(12) . 18_545 ?
F10 Ba2 F7 78.78(10) . 18_545 ?
F10 Ba2 F11 102.23(9) . 17 ?
F10 Ba2 F11 68.88(9) . . ?
F10 Ba2 F13 167.50(8) . 18_545 ?
F10 Ba2 N3 98.18(12) . 18_545 ?
F10 Ba2 O4 111.42(10) . 18_545 ?
F10 Ba2 O4 71.99(10) . . ?
F11 Ba2 Ba2 90.23(5) 17 18_545 ?
F11 Ba2 Ba2 34.15(5) . 18_545 ?
F11 Ba2 Ba3 35.74(5) 17 . ?
F11 Ba2 Ba3 35.54(5) . . ?
F11 Ba2 Ba4 90.57(6) 17 2_655 ?
F11 Ba2 Ba4 36.30(7) . 2_655 ?
F11 Ba2 C23 91.06(9) . 18_545 ?
F11 Ba2 C23 136.24(11) 17 18_545 ?
F11 Ba2 F7 142.46(10) . 18_545 ?
F11 Ba2 F7 136.24(7) 17 18_545 ?
F11 Ba2 F11 71.26(10) . 17 ?
F11 Ba2 N3 107.47(9) . 18_545 ?
F11 Ba2 N3 157.20(12) 17 18_545 ?
F11 Ba2 O4 72.12(8) . 18_545 ?
F11 Ba2 O4 115.40(9) 17 18_545 ?
F11 Ba2 O4 119.93(9) . . ?
F11 Ba2 O4 74.77(8) 17 . ?
F13 Ba2 Ba2 80.49(5) 18_545 18_545 ?
F13 Ba2 Ba3 83.81(5) 18_545 . ?
F13 Ba2 Ba4 135.74(5) 18_545 2_655 ?
F13 Ba2 C23 75.69(12) 18_545 18_545 ?
F13 Ba2 F7 113.71(9) 18_545 18_545 ?
F13 Ba2 F11 99.48(9) 18_545 . ?
F13 Ba2 F11 68.66(9) 18_545 17 ?
F13 Ba2 N3 89.56(12) 18_545 18_545 ?
F13 Ba2 O4 112.14(10) 18_545 . ?
F13 Ba2 O4 67.34(9) 18_545 18_545 ?
N3 Ba2 Ba2 79.21(7) 18_545 18_545 ?
N3 Ba2 Ba3 139.19(7) 18_545 . ?
N3 Ba2 Ba4 101.29(10) 18_545 2_655 ?
N3 Ba2 C23 23.34(11) 18_545 18_545 ?
N3 Ba2 F7 58.00(9) 18_545 18_545 ?
N3 Ba2 O4 46.18(10) 18_545 18_545 ?
O4 Ba2 Ba2 38.19(6) 18_545 18_545 ?
O4 Ba2 Ba2 154.07(7) . 18_545 ?
O4 Ba2 Ba3 97.74(6) . . ?
O4 Ba2 Ba3 94.94(5) 18_545 . ?
O4 Ba2 Ba4 98.23(8) . 2_655 ?
O4 Ba2 Ba4 89.73(7) 18_545 2_655 ?
O4 Ba2 C23 144.51(10) . 18_545 ?
O4 Ba2 C23 23.04(9) 18_545 18_545 ?
O4 Ba2 F7 104.12(8) 18_545 18_545 ?
O4 Ba2 F7 63.87(8) . 18_545 ?
O4 Ba2 N3 121.82(10) . 18_545 ?
O4 Ba2 O4 167.18(9) . 18_545 ?
Ba4 Ba3 Ba4 119.975(13) 3_665 16_655 ?
Ba4 Ba3 Ba4 60.023(12) 17 18_545 ?
Ba4 Ba3 Ba4 60.024(12) 16_655 18_545 ?
Ba4 Ba3 Ba4 119.975(12) 3_665 17 ?
Ba4 Ba3 Ba4 180.0 3_665 18_545 ?
Ba4 Ba3 Ba4 60.023(12) 17 16_655 ?
F11 Ba3 Ba4 143.28(7) 17 3_665 ?
F11 Ba3 Ba4 90.38(6) 17 17 ?
F11 Ba3 Ba4 90.38(6) 18_545 18_545 ?
F11 Ba3 Ba4 89.62(6) 18_545 3_665 ?
F11 Ba3 Ba4 92.13(7) . 3_665 ?
F11 Ba3 Ba4 92.13(7) 17 16_655 ?
F11 Ba3 Ba4 87.87(7) 3_665 17 ?
F11 Ba3 Ba4 36.72(7) 17 18_545 ?
F11 Ba3 Ba4 143.28(7) . 17 ?
F11 Ba3 Ba4 89.62(6) 2_655 17 ?
F11 Ba3 Ba4 36.72(7) 16_655 17 ?
F11 Ba3 Ba4 89.62(6) . 16_655 ?
F11 Ba3 Ba4 90.38(6) 3_665 3_665 ?
F11 Ba3 Ba4 92.13(7) 18_545 17 ?
F11 Ba3 Ba4 92.13(7) 16_655 18_545 ?
F11 Ba3 Ba4 90.37(6) 16_655 16_655 ?
F11 Ba3 Ba4 89.62(6) 3_665 18_545 ?
F11 Ba3 Ba4 87.87(7) 16_655 3_665 ?
F11 Ba3 Ba4 87.87(7) . 18_545 ?
F11 Ba3 Ba4 143.27(7) 3_665 16_655 ?
F11 Ba3 Ba4 87.87(7) 2_655 16_655 ?
F11 Ba3 Ba4 143.27(7) 2_655 18_545 ?
F11 Ba3 Ba4 36.73(7) 2_655 3_665 ?
F11 Ba3 Ba4 36.72(7) 18_545 16_655 ?
F11 Ba3 F11 69.12(7) 2_655 18_545 ?
F11 Ba3 F11 69.12(7) 2_655 16_655 ?
F11 Ba3 F11 110.87(7) 16_655 18_545 ?
F11 Ba3 F11 180.0 18_545 3_665 ?
F11 Ba3 F11 110.88(7) 2_655 . ?
F11 Ba3 F11 110.88(7) 16_655 17 ?
F11 Ba3 F11 69.12(7) 17 . ?
F11 Ba3 F11 110.88(7) 2_655 3_665 ?
F11 Ba3 F11 69.12(7) 16_655 3_665 ?
F11 Ba3 F11 110.88(7) 18_545 17 ?
F11 Ba3 F11 180.0 16_655 . ?
F11 Ba3 F11 69.12(7) 18_545 . ?
F11 Ba3 F11 110.88(7) 3_665 . ?
F11 Ba3 F11 69.12(7) 3_665 17 ?
F11 Ba3 F11 180.0 2_655 17 ?
F12 Ba3 Ba4 35.279(7) 16_655 16_655 ?
F12 Ba3 Ba4 35.279(8) 16_655 17 ?
F12 Ba3 Ba4 35.279(7) . 3_665 ?
F12 Ba3 Ba4 144.723(8) . 18_545 ?
F12 Ba3 Ba4 144.720(7) 16_655 3_665 ?
F12 Ba3 Ba4 144.720(7) . 17 ?
F12 Ba3 Ba4 144.721(8) . 16_655 ?
F12 Ba3 Ba4 35.278(7) 16_655 18_545 ?
F12 Ba3 F11 108.02(7) 16_655 3_665 ?
F12 Ba3 F11 71.98(7) . 3_665 ?
F12 Ba3 F11 71.98(7) . . ?
F12 Ba3 F11 108.03(7) . 17 ?
F12 Ba3 F11 71.98(7) 16_655 16_655 ?
F12 Ba3 F11 108.02(7) 16_655 . ?
F12 Ba3 F11 108.02(7) . 18_545 ?
F12 Ba3 F11 71.98(7) . 2_655 ?
F12 Ba3 F11 108.02(7) . 16_655 ?
F12 Ba3 F11 71.98(7) 16_655 18_545 ?
F12 Ba3 F11 108.02(7) 16_655 2_655 ?
F12 Ba3 F11 71.98(7) 16_655 17 ?
F12 Ba3 F12 180.0 16_655 . ?
Ba1 Ba4 Ba1 171.046(14) . 3_665 ?
Ba1 Ba4 Ba2 126.187(12) . 3_665 ?
Ba1 Ba4 Ba2 62.756(10) 3_665 3_665 ?
Ba1 Ba4 Ba3 91.470(7) 3_665 . ?
Ba1 Ba4 Ba3 93.319(8) . . ?
Ba2 Ba4 Ba3 60.073(12) 3_665 . ?
F10 Ba4 Ba1 154.21(6) 3_665 . ?
F10 Ba4 Ba1 34.14(6) 3_665 3_665 ?
F10 Ba4 Ba2 32.41(7) 3_665 3_665 ?
F10 Ba4 Ba3 83.48(7) 3_665 . ?
F10 Ba4 F11 66.64(8) 3_665 3_665 ?
F10 Ba4 F12 99.66(8) 3_665 . ?
F10 Ba4 F13 116.82(9) 3_665 . ?
F10 Ba4 F14 165.90(8) 3_665 . ?
F10 Ba4 F14 69.82(9) 3_665 3_665 ?
F10 Ba4 O2 129.12(9) 3_665 . ?
F10 Ba4 O3 76.69(9) 3_665 . ?
F11 Ba4 Ba1 95.95(5) 3_665 . ?
F11 Ba4 Ba1 92.39(5) 3_665 3_665 ?
F11 Ba4 Ba2 34.63(5) 3_665 3_665 ?
F11 Ba4 Ba3 36.33(4) 3_665 . ?
F11 Ba4 O2 130.74(10) 3_665 . ?
F11 Ba4 O3 98.26(10) 3_665 . ?
F12 Ba4 Ba1 91.313(11) . . ?
F12 Ba4 Ba1 88.454(12) . 3_665 ?
F12 Ba4 Ba2 88.09(9) . 3_665 ?
F12 Ba4 Ba3 33.85(11) . . ?
F12 Ba4 F11 70.15(11) . 3_665 ?
F12 Ba4 O2 130.69(9) . . ?
F12 Ba4 O3 168.24(14) . . ?
F13 Ba4 Ba1 150.94(6) . 3_665 ?
F13 Ba4 Ba1 37.53(6) . . ?
F13 Ba4 Ba2 90.34(6) . 3_665 ?
F13 Ba4 Ba3 83.39(6) . . ?
F13 Ba4 F11 66.84(8) . 3_665 ?
F13 Ba4 F12 102.18(8) . . ?
F13 Ba4 F14 75.20(9) . . ?
F13 Ba4 O2 65.16(11) . . ?
F13 Ba4 O3 70.37(9) . . ?
F14 Ba4 Ba1 135.95(6) 3_665 . ?
F14 Ba4 Ba1 38.75(6) . . ?
F14 Ba4 Ba1 133.65(6) . 3_665 ?
F14 Ba4 Ba1 36.26(6) 3_665 3_665 ?
F14 Ba4 Ba2 93.53(7) 3_665 3_665 ?
F14 Ba4 Ba2 149.35(7) . 3_665 ?
F14 Ba4 Ba3 91.23(7) 3_665 . ?
F14 Ba4 Ba3 91.06(7) . . ?
F14 Ba4 F11 112.61(9) 3_665 3_665 ?
F14 Ba4 F11 115.35(9) . 3_665 ?
F14 Ba4 F12 69.56(9) 3_665 . ?
F14 Ba4 F12 69.37(9) . . ?
F14 Ba4 F13 170.72(8) 3_665 . ?
F14 Ba4 F14 97.42(12) 3_665 . ?
F14 Ba4 O2 116.56(11) 3_665 . ?
F14 Ba4 O2 61.33(9) . . ?
F14 Ba4 O3 115.82(9) . . ?
F14 Ba4 O3 118.47(9) 3_665 . ?
O2 Ba4 Ba1 48.53(7) . . ?
O2 Ba4 Ba1 126.55(7) . 3_665 ?
O2 Ba4 Ba2 136.22(8) . 3_665 ?
O2 Ba4 Ba3 141.80(7) . . ?
O3 Ba4 Ba1 87.84(6) . . ?
O3 Ba4 Ba1 94.19(6) . 3_665 ?
O3 Ba4 Ba2 82.97(8) . 3_665 ?
O3 Ba4 Ba3 134.49(9) . . ?
O3 Ba4 O2 55.39(10) . . ?
F1 C1 C2 113.0(5) . . ?
F1 C1 F3 104.5(5) . . ?
F2 C1 C2 114.1(5) . . ?
F2 C1 F1 107.2(6) . . ?
F2 C1 F3 105.2(5) . . ?
F3 C1 C2 112.0(6) . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 C7 122.5(5) . . ?
C7 C2 C1 120.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 116.6(5) . . ?
N1 C7 C2 119.8(5) . . ?
N1 C7 C6 123.5(5) . . ?
Ba1 C8 H8 166.0 . . ?
N1 C8 Ba1 60.2(3) . . ?
N1 C8 H8 120.0 . . ?
N1 C8 N2 120.0(5) . . ?
N2 C8 Ba1 61.7(2) . . ?
N2 C8 H8 120.0 . . ?
C10 C9 C14 116.5(5) . . ?
N2 C9 C10 125.2(5) . . ?
N2 C9 C14 118.2(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(7) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C15 120.0(5) . . ?
C13 C14 C9 120.7(6) . . ?
C13 C14 C15 119.3(5) . . ?
F4 C15 C14 114.4(6) . . ?
F4 C15 F5 106.9(6) . . ?
F4 C15 F6 106.4(5) . . ?
F5 C15 C14 111.4(5) . . ?
F5 C15 F6 103.7(5) . . ?
F6 C15 C14 113.2(6) . . ?
F7 C16 C17 112.7(6) . . ?
F8 C16 C17 115.9(5) . . ?
F8 C16 F7 105.0(4) . . ?
F8 C16 F9 106.1(5) . . ?
F9 C16 C17 112.1(4) . . ?
F9 C16 F7 104.1(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 C22 120.7(5) . . ?
C22 C17 C16 119.7(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 N3 118.1(4) . . ?
C21 C22 C17 118.5(4) . . ?
C21 C22 N3 123.3(4) . . ?
Ba2 C23 H23 170.4 17 . ?
N3 C23 Ba2 60.9(2) . 17 ?
N3 C23 H23 118.4 . . ?
O4 C23 Ba2 63.2(2) . 17 ?
O4 C23 H23 118.4 . . ?
O4 C23 N3 123.2(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
O1 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
O1 C25 C26 106.8(6) . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O2 C26 C25 114.7(6) . . ?
O2 C26 H26A 108.6 . . ?
O2 C26 H26B 108.6 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O2 C27 H27A 109.9 . . ?
O2 C27 H27B 109.9 . . ?
O2 C27 C28 108.8(5) . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
O3 C28 C27 108.0(5) . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
C1 F3 Ba1 128.0(3) . . ?
C15 F6 Ba1 124.8(4) . . ?
C16 F7 Ba2 108.7(3) . 17 ?
Ba1 F10 Ba2 122.38(11) . . ?
Ba1 F10 Ba4 110.58(11) . 2_655 ?
Ba2 F10 Ba4 114.58(10) . 2_655 ?
Ba2 F11 Ba2 112.09(9) . 18_545 ?
Ba2 F11 Ba3 110.18(9) . . ?
Ba2 F11 Ba3 109.39(9) 18_545 . ?
Ba2 F11 Ba4 109.07(9) . 2_655 ?
Ba2 F11 Ba4 109.02(9) 18_545 2_655 ?
Ba3 F11 Ba4 106.94(9) . 2_655 ?
Ba3 F12 Ba4 110.87(11) . 2_655 ?
Ba3 F12 Ba4 110.87(11) . 3_665 ?
Ba3 F12 Ba4 110.87(11) . . ?
Ba4 F12 Ba4 108.03(11) . 2_655 ?
Ba4 F12 Ba4 108.03(11) 3_665 2_655 ?
Ba4 F12 Ba4 108.04(11) 3_665 . ?
Ba1 F13 Ba2 128.08(11) . 17 ?
Ba1 F13 Ba4 104.18(10) . . ?
Ba2 F13 Ba4 114.76(9) 17 . ?
Ba1 F14 Ba4 102.40(10) . . ?
Ba4 F14 Ba1 107.61(10) 2_655 . ?
Ba4 F14 Ba4 112.61(11) 2_655 . ?
C7 N1 Ba1 138.9(3) . . ?
C8 N1 Ba1 96.1(3) . . ?
C8 N1 C7 119.4(4) . . ?
C8 N2 Ba1 94.4(3) . . ?
C8 N2 C9 119.4(4) . . ?
C9 N2 Ba1 143.4(3) . . ?
C22 N3 Ba2 144.1(3) . 17 ?
C23 N3 Ba2 95.7(3) . 17 ?
C23 N3 C22 118.6(4) . . ?
C24 O1 Ba1 124.7(4) . . ?
C25 O1 Ba1 124.7(4) . . ?
C25 O1 C24 110.2(5) . . ?
Ba1 O2 Ba4 82.54(10) . . ?
C26 O2 Ba1 100.7(3) . . ?
C26 O2 Ba4 117.0(3) . . ?
C26 O2 C27 111.9(5) . . ?
C27 O2 Ba1 124.9(4) . . ?
C27 O2 Ba4 116.5(3) . . ?
C28 O3 Ba4 115.5(3) . . ?
C28 O3 C29 111.6(4) . . ?
C29 O3 Ba4 105.5(3) . . ?
Ba2 O4 Ba1 100.03(10) 17 . ?
Ba2 O4 Ba1 99.29(10) . . ?
Ba2 O4 Ba2 100.58(10) . 17 ?
C23 O4 Ba1 108.7(3) . . ?
C23 O4 Ba2 145.7(3) . . ?
C23 O4 Ba2 93.8(3) . 17 ?
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 Ba4 4.0896(7) . ?
Ba1 C8 3.265(5) . ?
Ba1 F3 3.173(3) . ?
Ba1 F6 2.992(3) . ?
Ba1 F10 2.533(3) . ?
Ba1 F13 2.569(3) . ?
Ba1 F14 2.621(3) . ?
Ba1 N1 2.850(4) . ?
Ba1 N2 2.883(4) . ?
Ba1 O1 2.913(5) . ?
Ba1 O2 3.090(4) . ?
Ba1 O4 3.109(4) . ?
Ba2 Ba2 4.3601(7) 18_545 ?
Ba2 Ba3 4.3584(7) . ?
Ba2 Ba4 4.3493(8) 2_655 ?
Ba2 C23 3.269(4) 18_545 ?
Ba2 F7 3.090(3) 18_545 ?
Ba2 F10 2.563(3) . ?
Ba2 F11 2.641(2) 17 ?
Ba2 F11 2.615(2) . ?
Ba2 F13 2.573(3) 18_545 ?
Ba2 N3 2.871(3) 18_545 ?
Ba2 O4 2.923(3) 18_545 ?
Ba2 O4 2.742(3) . ?
Ba3 Ba4 4.3579(7) 16_655 ?
Ba3 Ba4 4.3578(7) 18_545 ?
Ba3 Ba4 4.3579(7) 3_665 ?
Ba3 Ba4 4.3580(7) 17 ?
Ba3 F11 2.699(2) 2_655 ?
Ba3 F11 2.699(2) 18_545 ?
Ba3 F11 2.699(2) . ?
Ba3 F11 2.699(2) 3_665 ?
Ba3 F11 2.699(2) 17 ?
Ba3 F11 2.699(2) 16_655 ?
Ba3 F12 2.598(5) 16_655 ?
Ba3 F12 2.598(5) . ?
Ba4 F10 2.606(3) 3_665 ?
Ba4 F11 2.724(3) 3_665 ?
Ba4 F12 2.694(2) . ?
Ba4 F13 2.614(3) . ?
Ba4 F14 2.613(3) 3_665 ?
Ba4 F14 2.626(3) . ?
Ba4 O2 3.110(4) . ?
Ba4 O3 2.918(3) . ?
C1 C2 1.500(8) . ?
C1 F1 1.348(7) . ?
C1 F2 1.344(7) . ?
C1 F3 1.380(6) . ?
C2 C3 1.396(7) . ?
C2 C7 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(8) . ?
C7 N1 1.394(6) . ?
C8 H8 0.9500 . ?
C8 N1 1.318(6) . ?
C8 N2 1.327(6) . ?
C9 C10 1.422(8) . ?
C9 C14 1.424(7) . ?
C9 N2 1.387(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(8) . ?
C14 C15 1.473(8) . ?
C15 F4 1.304(8) . ?
C15 F5 1.360(6) . ?
C15 F6 1.361(7) . ?
C16 C17 1.488(7) . ?
C16 F7 1.363(7) . ?
C16 F8 1.335(7) . ?
C16 F9 1.361(5) . ?
C17 C18 1.384(6) . ?
C17 C22 1.404(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C22 N3 1.425(5) . ?
C23 H23 0.9500 . ?
C23 N3 1.302(6) . ?
C23 O4 1.282(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 O1 1.435(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(9) . ?
C25 O1 1.410(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O2 1.435(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.500(9) . ?
C27 O2 1.451(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O3 1.434(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O3 1.437(7) . ?
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 C8 N1 C7 -158.5(6) . . . . ?
Ba1 C8 N2 C9 165.2(6) . . . . ?
Ba2 C23 N3 C22 -169.3(6) 17 . . . ?
Ba2 C23 O4 Ba1 101.93(16) 17 . . . ?
Ba2 C23 O4 Ba2 -115.1(6) 17 . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C1 C2 C7 C6 178.8(5) . . . . ?
C1 C2 C7 N1 2.2(8) . . . . ?
C2 C1 F3 Ba1 66.5(6) . . . . ?
C2 C3 C4 C5 2.4(9) . . . . ?
C2 C7 N1 Ba1 59.0(8) . . . . ?
C2 C7 N1 C8 -154.7(6) . . . . ?
C3 C2 C7 C6 -4.2(8) . . . . ?
C3 C2 C7 N1 179.2(5) . . . . ?
C3 C4 C5 C6 -3.9(9) . . . . ?
C4 C5 C6 C7 1.4(9) . . . . ?
C5 C6 C7 C2 2.6(8) . . . . ?
C5 C6 C7 N1 179.0(5) . . . . ?
C6 C7 N1 Ba1 -117.2(6) . . . . ?
C6 C7 N1 C8 29.0(8) . . . . ?
C7 C2 C3 C4 1.8(9) . . . . ?
C9 C10 C11 C12 2.5(15) . . . . ?
C9 C14 C15 F4 -64.7(8) . . . . ?
C9 C14 C15 F5 173.9(6) . . . . ?
C9 C14 C15 F6 57.4(9) . . . . ?
C10 C9 C14 C13 2.2(10) . . . . ?
C10 C9 C14 C15 -178.5(7) . . . . ?
C10 C9 N2 Ba1 138.8(6) . . . . ?
C10 C9 N2 C8 -16.0(10) . . . . ?
C10 C11 C12 C13 1.8(16) . . . . ?
C11 C12 C13 C14 -4.0(14) . . . . ?
C12 C13 C14 C9 1.9(12) . . . . ?
C12 C13 C14 C15 -177.4(8) . . . . ?
C13 C14 C15 F4 114.6(7) . . . . ?
C13 C14 C15 F5 -6.8(10) . . . . ?
C13 C14 C15 F6 -123.3(7) . . . . ?
C14 C9 C10 C11 -4.4(11) . . . . ?
C14 C9 N2 Ba1 -37.4(11) . . . . ?
C14 C9 N2 C8 167.9(6) . . . . ?
C14 C15 F6 Ba1 -81.9(7) . . . . ?
C16 C17 C18 C19 179.9(7) . . . . ?
C16 C17 C22 C21 -177.3(6) . . . . ?
C16 C17 C22 N3 1.5(9) . . . . ?
C17 C16 F7 Ba2 -95.9(4) . . . 17 ?
C17 C18 C19 C20 -2.9(12) . . . . ?
C17 C22 N3 Ba2 -17.0(10) . . . 17 ?
C17 C22 N3 C23 144.6(6) . . . . ?
C18 C17 C22 C21 2.1(10) . . . . ?
C18 C17 C22 N3 -179.1(6) . . . . ?
C18 C19 C20 C21 2.7(12) . . . . ?
C19 C20 C21 C22 0.0(11) . . . . ?
C20 C21 C22 C17 -2.4(10) . . . . ?
C20 C21 C22 N3 178.9(6) . . . . ?
C21 C22 N3 Ba2 161.8(5) . . . 17 ?
C21 C22 N3 C23 -36.7(9) . . . . ?
C22 C17 C18 C19 0.5(11) . . . . ?
C25 C26 O2 Ba1 -69.4(5) . . . . ?
C25 C26 O2 Ba4 -156.5(4) . . . . ?
C25 C26 O2 C27 65.3(7) . . . . ?
C26 C25 O1 Ba1 -8.2(7) . . . . ?
C26 C25 O1 C24 178.7(6) . . . . ?
C27 C28 O3 Ba4 65.6(5) . . . . ?
C27 C28 O3 C29 -174.0(4) . . . . ?
C28 C27 O2 Ba1 -66.7(5) . . . . ?
C28 C27 O2 Ba4 33.1(6) . . . . ?
C28 C27 O2 C26 171.5(5) . . . . ?
F1 C1 C2 C3 6.8(8) . . . . ?
F1 C1 C2 C7 -176.1(5) . . . . ?
F1 C1 F3 Ba1 -170.8(3) . . . . ?
F2 C1 C2 C3 -116.0(6) . . . . ?
F2 C1 C2 C7 61.1(7) . . . . ?
F2 C1 F3 Ba1 -58.1(6) . . . . ?
F3 C1 C2 C3 124.5(5) . . . . ?
F3 C1 C2 C7 -58.3(7) . . . . ?
F4 C15 F6 Ba1 44.6(6) . . . . ?
F5 C15 F6 Ba1 157.2(4) . . . . ?
F7 C16 C17 C18 -118.4(6) . . . . ?
F7 C16 C17 C22 61.0(8) . . . . ?
F8 C16 C17 C18 120.6(6) . . . . ?
F8 C16 C17 C22 -60.0(8) . . . . ?
F8 C16 F7 Ba2 31.1(4) . . . 17 ?
F9 C16 C17 C18 -1.4(10) . . . . ?
F9 C16 C17 C22 178.0(6) . . . . ?
F9 C16 F7 Ba2 142.4(4) . . . 17 ?
N1 C8 N2 Ba1 16.0(6) . . . . ?
N1 C8 N2 C9 -178.8(6) . . . . ?
N2 C8 N1 Ba1 -16.2(6) . . . . ?
N2 C8 N1 C7 -174.7(6) . . . . ?
N2 C9 C10 C11 179.4(8) . . . . ?
N2 C9 C14 C13 178.7(6) . . . . ?
N2 C9 C14 C15 -2.0(10) . . . . ?
N3 C23 O4 Ba1 112.6(6) . . . . ?
N3 C23 O4 Ba2 10.7(6) . . . 17 ?
N3 C23 O4 Ba2 -104.4(6) . . . . ?
O1 C25 C26 O2 56.7(7) . . . . ?
O2 C27 C28 O3 -63.5(6) . . . . ?
O4 C23 N3 Ba2 -10.9(6) . . . 17 ?
O4 C23 N3 C22 179.8(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.162 -0.448 -0.056 8800.2 2344.6 ?
