# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1018427'
loop_
_audit_author_name
_audit_author_address
'SL Zhang'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 Ba N12 O7, C2 H8 N, 3(H2 O) '
_chemical_formula_sum            'C17 H25 Ba N13 O10'
_chemical_formula_weight         708.84

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'
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.771(3)
_cell_length_b                   7.8850(9)
_cell_length_c                   29.986(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8810(18)
_cell_angle_gamma                90
_cell_volume                     5567.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    7315
_cell_measurement_theta_min      2.7430
_cell_measurement_theta_max      27.7452

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.500
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18087
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.371
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4911
_reflns_number_gt                4038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0527P)²+10.7362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4912
_refine_ls_number_parameters     422
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.094
_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 0.22434(2) 0.26219(3) 0.76656(2) 0.02107(12) Uani 1 1 d . . . . .
O1 O 0.25708(13) 0.5849(4) 0.80965(9) 0.0216(7) Uani 1 1 d . . . . .
O2 O 0.27684(14) 0.3628(3) 0.85507(9) 0.0266(7) Uani 1 1 d . . . . .
O3 O 0.68615(15) -0.0521(4) 1.21730(11) 0.0336(8) Uani 1 1 d . . . . .
O4 O 0.63063(14) 0.1630(4) 1.19207(10) 0.0291(8) Uani 1 1 d . . . . .
O5 O 0.68228(15) 0.4260(4) 0.76429(11) 0.0322(8) Uani 1 1 d . . . . .
O6 O 0.6927(2) 0.5094(5) 0.83525(13) 0.0570(12) Uani 1 1 d . . . . .
O1W O 0.12143(19) 0.3358(5) 0.79770(15) 0.0602(12) Uani 1 1 d . . . . .
H1WA H 0.112289 0.252468 0.813200 0.072 Uiso 1 1 d R U . . .
H1WB H 0.095809 0.348338 0.775220 0.072 Uiso 1 1 d R U . . .
O2W O 0.0814(3) 0.1674(7) 0.8692(2) 0.0966(19) Uani 1 1 d . U . . .
H2WA H 0.055367 0.220766 0.880170 0.116 Uiso 1 1 d R U . . .
H2WB H 0.077367 0.061916 0.873700 0.116 Uiso 1 1 d R U . . .
O3W O 0.500000 0.6572(17) 0.250000 0.158(4) Uani 1 2 d S T P . .
H3WA H 0.522020 0.594446 0.237160 0.189 Uiso 0.5 1 d R U P . .
H3WB H 0.477980 0.594446 0.262840 0.189 Uiso 0.5 1 d R U P . .
O4W O 0.4181(3) 0.5026(8) 0.2996(2) 0.127(3) Uani 1 1 d . . . . .
H4WA H 0.391432 0.541156 0.280526 0.153 Uiso 1 1 d R U . . .
H4WB H 0.409952 0.401016 0.305657 0.153 Uiso 1 1 d R U . . .
O5W O 0.4850(9) 1.022(2) 0.2608(7) 0.173(8) Uani 0.5 1 d . U P A -1
H5WA H 0.481673 1.031299 0.288598 0.207 Uiso 0.5 1 d R U P A -1
H5WB H 0.488373 0.917720 0.254848 0.207 Uiso 0.5 1 d R U P A -1
N1 N 0.39301(15) 0.5001(4) 0.91626(12) 0.0205(8) Uani 1 1 d . . . . .
N2 N 0.34045(15) 0.5523(4) 0.91855(12) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.32104(17) 0.5067(5) 0.95643(13) 0.0336(10) Uani 1 1 d . . . . .
N4 N 0.36268(17) 0.4214(5) 0.98000(13) 0.0338(10) Uani 1 1 d . . . . .
N5 N 0.49864(17) 0.1082(5) 1.09945(13) 0.0306(9) Uani 1 1 d . . . . .
N6 N 0.52239(18) 0.0212(5) 1.13486(13) 0.0336(10) Uani 1 1 d . . . . .
N7 N 0.57257(17) -0.0246(4) 1.12546(12) 0.0259(9) Uani 1 1 d . . . . .
N8 N 0.58453(16) 0.0286(4) 1.08557(12) 0.0235(8) Uani 1 1 d . . . . .
N9 N 0.58245(16) 0.2821(4) 0.87718(13) 0.0236(8) Uani 1 1 d . . . . .
N10 N 0.62946(18) 0.2433(5) 0.86085(15) 0.0319(10) Uani 1 1 d . . . . .
N11 N 0.6740(8) 0.250(4) 0.8947(6) 0.029(5) Uani 0.32(4) 1 d . U P B 1
N12 N 0.6523(7) 0.246(4) 0.9325(6) 0.023(5) Uani 0.32(4) 1 d . U P B 1
N13 N 0.2930(8) 0.3004(19) 0.0868(4) 0.049(5) Uani 0.45(2) 1 d D U P C 1
H13A H 0.321986 0.355267 0.103229 0.059 Uiso 0.45(2) 1 d R U P C 1
H13B H 0.272306 0.251187 0.106239 0.059 Uiso 0.45(2) 1 d R U P C 1
N13A N 0.2638(7) 0.3547(15) 0.0866(3) 0.051(4) Uani 0.55(2) 1 d D U P C 2
H13C H 0.278862 0.429017 0.107759 0.062 Uiso 0.55(2) 1 d R U P C 2
H13D H 0.241592 0.283577 0.099949 0.062 Uiso 0.55(2) 1 d R U P C 2
N11A N 0.6660(5) 0.157(3) 0.8901(3) 0.052(4) Uani 0.68(4) 1 d . . P B 2
N12A N 0.6438(5) 0.154(3) 0.9283(3) 0.048(4) Uani 0.68(4) 1 d . . P B 2
C1 C 0.27789(18) 0.5172(5) 0.84602(14) 0.0196(9) Uani 1 1 d . . . . .
C2 C 0.30604(19) 0.6399(5) 0.88183(15) 0.0230(10) Uani 1 1 d . . . . .
H2A H 0.329832 0.718491 0.867978 0.028 Uiso 1 1 d R U . . .
H2B H 0.276902 0.705241 0.893788 0.028 Uiso 1 1 d R U . . .
C3 C 0.40581(18) 0.4188(5) 0.95510(14) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.46078(18) 0.3376(5) 0.96923(14) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.50110(18) 0.3324(5) 0.93954(14) 0.0200(9) Uani 1 1 d . . . . .
H5 H 0.493043 0.380240 0.911028 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5537(2) 0.2551(5) 0.95280(16) 0.0225(10) Uani 1 1 d . . . . .
C7 C 0.56532(19) 0.1847(5) 0.99528(15) 0.0225(10) Uani 1 1 d . . . . .
H7A H 0.600349 0.133502 1.004022 0.027 Uiso 1 1 calc R U . . .
C8 C 0.52559(19) 0.1892(5) 1.02506(14) 0.0195(9) Uani 1 1 d . . . . .
C9 C 0.47290(18) 0.2652(5) 1.01163(15) 0.0192(10) Uani 1 1 d . . . . .
H9 H 0.445781 0.267276 1.031230 0.023 Uiso 1 1 calc R U . . .
C10 C 0.53666(19) 0.1103(5) 1.06960(14) 0.0208(9) Uani 1 1 d . . . . .
C11 C 0.6140(2) -0.1117(6) 1.15832(16) 0.0319(12) Uani 1 1 d . . . . .
H11A H 0.641069 -0.171432 1.142576 0.038 Uiso 1 1 d R U . . .
H11B H 0.594539 -0.194832 1.174486 0.038 Uiso 1 1 d R U . . .
C12 C 0.6455(2) 0.0121(5) 1.19183(14) 0.0246(10) Uani 1 1 d . . . . .
C13 C 0.5942(2) 0.2426(6) 0.92031(17) 0.0288(11) Uani 1 1 d . . . . .
C14 C 0.6368(2) 0.2623(5) 0.81392(16) 0.0258(10) Uani 1 1 d . . . . .
H14A H 0.599600 0.276447 0.796415 0.031 Uiso 1 1 d R U . . .
H14B H 0.653211 0.159077 0.803785 0.031 Uiso 1 1 d R U . . .
C15 C 0.6738(2) 0.4126(6) 0.80456(17) 0.0309(11) Uani 1 1 d . . . . .
C16 C 0.3172(7) 0.169(2) 0.0617(5) 0.057(5) Uani 0.45(2) 1 d D U P C 1
H16A H 0.339846 0.093273 0.082018 0.086 Uiso 0.45(2) 1 d R U P C 1
H16B H 0.286856 0.106263 0.044788 0.086 Uiso 0.45(2) 1 d R U P C 1
H16C H 0.340526 0.218723 0.041538 0.086 Uiso 0.45(2) 1 d R U P C 1
C17 C 0.2570(9) 0.4263(19) 0.0603(6) 0.059(5) Uani 0.45(2) 1 d D U P C 1
H17A H 0.243616 0.508051 0.080122 0.088 Uiso 0.45(2) 1 d R U P C 1
H17B H 0.278826 0.482682 0.040082 0.088 Uiso 0.45(2) 1 d R U P C 1
H17C H 0.225156 0.370232 0.043332 0.088 Uiso 0.45(2) 1 d R U P C 1
C16A C 0.3097(7) 0.256(3) 0.0720(6) 0.076(6) Uani 0.55(2) 1 d D U P C 2
H16D H 0.330167 0.200929 0.097811 0.114 Uiso 0.55(2) 1 d R U P C 2
H16E H 0.294647 0.172879 0.050361 0.114 Uiso 0.55(2) 1 d R U P C 2
H16F H 0.334977 0.330289 0.058821 0.114 Uiso 0.55(2) 1 d R U P C 2
C17A C 0.2273(8) 0.4514(17) 0.0526(5) 0.070(5) Uani 0.55(2) 1 d D U P C 2
H17D H 0.198719 0.510563 0.066203 0.105 Uiso 0.55(2) 1 d R U P C 2
H17E H 0.249859 0.531633 0.038743 0.105 Uiso 0.55(2) 1 d R U P C 2
H17F H 0.209519 0.374223 0.030283 0.105 Uiso 0.55(2) 1 d R U P C 2


_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 O3 2.687(3) 5_657 ?
Ba1 O1 2.765(3) 4_546 ?
Ba1 O1W 2.797(4) . ?
Ba1 O3 2.804(3) 8_455 ?
Ba1 O5 2.831(3) 2_656 ?
Ba1 O5 2.831(3) 3_445 ?
Ba1 O2 2.885(3) . ?
Ba1 O1 2.911(3) . ?
Ba1 O4 2.989(3) 8_455 ?
Ba1 O6 3.034(4) 3_445 ?
Ba1 C1 3.242(4) . ?
Ba1 C12 3.249(4) 8_455 ?
O1 C1 1.254(5) . ?
O2 C1 1.249(5) . ?
O3 C12 1.254(5) . ?
O4 C12 1.241(5) . ?
O5 C15 1.256(6) . ?
O6 C15 1.232(6) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8498 . ?
O5W H5WB 0.8499 . ?
N1 N2 1.326(5) . ?
N1 C3 1.327(5) . ?
N2 N3 1.333(5) . ?
N2 C2 1.453(5) . ?
N3 N4 1.319(5) . ?
N4 C3 1.349(6) . ?
N5 N6 1.323(5) . ?
N5 C10 1.356(6) . ?
N6 N7 1.314(6) . ?
N7 N8 1.334(5) . ?
N7 C11 1.465(5) . ?
N8 C10 1.338(5) . ?
N9 N10 1.316(6) . ?
N9 C13 1.322(6) . ?
N10 N11A 1.333(10) . ?
N10 N11 1.364(19) . ?
N10 C14 1.449(6) . ?
N11 N12 1.31(2) . ?
N12 C13 1.380(17) . ?
N13 C16 1.447(9) . ?
N13 C17 1.471(9) . ?
N13 H13A 0.9001 . ?
N13 H13B 0.8999 . ?
N13A C16A 1.455(9) . ?
N13A C17A 1.460(9) . ?
N13A H13C 0.9000 . ?
N13A H13D 0.9002 . ?
N11A N12A 1.327(12) . ?
N12A C13 1.364(10) . ?
C1 C2 1.530(6) . ?
C2 H2A 0.9698 . ?
C2 H2B 0.9705 . ?
C3 C4 1.465(6) . ?
C4 C9 1.387(6) . ?
C4 C5 1.395(6) . ?
C5 C6 1.398(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(6) . ?
C6 C13 1.464(7) . ?
C7 C8 1.386(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.397(6) . ?
C8 C10 1.464(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.522(6) . ?
C11 H11A 0.9706 . ?
C11 H11B 0.9697 . ?
C14 C15 1.525(6) . ?
C14 H14A 0.9701 . ?
C14 H14B 0.9701 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C16A H16D 0.9599 . ?
C16A H16E 0.9599 . ?
C16A H16F 0.9598 . ?
C17A H17D 0.9602 . ?
C17A H17E 0.9599 . ?
C17A H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ba1 O1 67.98(9) 5_657 4_546 ?
O3 Ba1 O1W 140.81(12) 5_657 . ?
O1 Ba1 O1W 128.83(11) 4_546 . ?
O3 Ba1 O3 142.04(5) 5_657 8_455 ?
O1 Ba1 O3 93.08(9) 4_546 8_455 ?
O1W Ba1 O3 76.81(12) . 8_455 ?
O3 Ba1 O5 72.73(10) 5_657 2_656 ?
O1 Ba1 O5 74.89(9) 4_546 2_656 ?
O1W Ba1 O5 140.85(11) . 2_656 ?
O3 Ba1 O5 70.59(10) 8_455 2_656 ?
O3 Ba1 O5 72.27(10) 5_657 3_445 ?
O1 Ba1 O5 66.59(9) 4_546 3_445 ?
O1W Ba1 O5 83.12(11) . 3_445 ?
O3 Ba1 O5 131.53(9) 8_455 3_445 ?
O5 Ba1 O5 135.20(8) 2_656 3_445 ?
O3 Ba1 O2 76.81(9) 5_657 . ?
O1 Ba1 O2 143.25(9) 4_546 . ?
O1W Ba1 O2 85.61(12) . . ?
O3 Ba1 O2 109.18(8) 8_455 . ?
O5 Ba1 O2 85.16(9) 2_656 . ?
O5 Ba1 O2 112.72(9) 3_445 . ?
O3 Ba1 O1 107.57(9) 5_657 . ?
O1 Ba1 O1 138.19(6) 4_546 . ?
O1W Ba1 O1 82.13(11) . . ?
O3 Ba1 O1 64.45(8) 8_455 . ?
O5 Ba1 O1 64.69(9) 2_656 . ?
O5 Ba1 O1 154.33(9) 3_445 . ?
O2 Ba1 O1 45.23(8) . . ?
O3 Ba1 O4 138.31(9) 5_657 8_455 ?
O1 Ba1 O4 70.69(9) 4_546 8_455 ?
O1W Ba1 O4 67.18(11) . 8_455 ?
O3 Ba1 O4 44.87(8) 8_455 8_455 ?
O5 Ba1 O4 101.72(9) 2_656 8_455 ?
O5 Ba1 O4 86.70(9) 3_445 8_455 ?
O2 Ba1 O4 144.81(9) . 8_455 ?
O1 Ba1 O4 106.59(8) . 8_455 ?
O3 Ba1 O6 74.74(12) 5_657 3_445 ?
O1 Ba1 O6 108.15(9) 4_546 3_445 ?
O1W Ba1 O6 66.42(12) . 3_445 ?
O3 Ba1 O6 143.18(12) 8_455 3_445 ?
O5 Ba1 O6 143.14(11) 2_656 3_445 ?
O5 Ba1 O6 44.07(9) 3_445 3_445 ?
O2 Ba1 O6 70.87(9) . 3_445 ?
O1 Ba1 O6 110.42(9) . 3_445 ?
O4 Ba1 O6 114.08(11) 8_455 3_445 ?
O3 Ba1 C1 91.64(10) 5_657 . ?
O1 Ba1 C1 146.08(10) 4_546 . ?
O1W Ba1 C1 84.20(12) . . ?
O3 Ba1 C1 87.00(9) 8_455 . ?
O5 Ba1 C1 73.19(10) 2_656 . ?
O5 Ba1 C1 134.45(10) 3_445 . ?
O2 Ba1 C1 22.57(9) . . ?
O1 Ba1 C1 22.70(9) . . ?
O4 Ba1 C1 127.16(9) 8_455 . ?
O6 Ba1 C1 91.00(10) 3_445 . ?
O3 Ba1 C12 146.08(11) 5_657 8_455 ?
O1 Ba1 C12 81.34(10) 4_546 8_455 ?
O1W Ba1 C12 70.61(12) . 8_455 ?
O3 Ba1 C12 22.40(10) 8_455 8_455 ?
O5 Ba1 C12 85.93(11) 2_656 8_455 ?
O5 Ba1 C12 109.15(11) 3_445 8_455 ?
O2 Ba1 C12 128.31(9) . 8_455 ?
O1 Ba1 C12 85.47(9) . 8_455 ?
O4 Ba1 C12 22.47(9) 8_455 8_455 ?
O6 Ba1 C12 130.90(13) 3_445 8_455 ?
C1 Ba1 C12 107.36(11) . 8_455 ?
C1 O1 Ba1 147.7(3) . 4_556 ?
C1 O1 Ba1 93.6(2) . . ?
Ba1 O1 Ba1 97.95(9) 4_556 . ?
C1 O2 Ba1 95.0(2) . . ?
C12 O3 Ba1 152.1(3) . 5_657 ?
C12 O3 Ba1 99.1(3) . 8_556 ?
Ba1 O3 Ba1 102.50(10) 5_657 8_556 ?
C12 O4 Ba1 90.6(3) . 8_556 ?
C15 O5 Ba1 120.8(3) . 2_656 ?
C15 O5 Ba1 99.1(3) . 3 ?
Ba1 O5 Ba1 98.33(10) 2_656 3 ?
C15 O6 Ba1 89.9(3) . 3 ?
Ba1 O1W H1WA 108.8 . . ?
Ba1 O1W H1WB 108.9 . . ?
H1WA O1W H1WB 108.3 . . ?
H2WA O2W H2WB 108.7 . . ?
H3WA O3W H3WB 108.8 . . ?
H4WA O4W H4WB 108.0 . . ?
H5WA O5W H5WB 108.2 . . ?
N2 N1 C3 102.1(4) . . ?
N1 N2 N3 113.5(3) . . ?
N1 N2 C2 123.0(4) . . ?
N3 N2 C2 123.3(4) . . ?
N4 N3 N2 105.8(4) . . ?
N3 N4 C3 106.4(4) . . ?
N6 N5 C10 106.6(4) . . ?
N7 N6 N5 105.7(4) . . ?
N6 N7 N8 114.7(4) . . ?
N6 N7 C11 122.1(4) . . ?
N8 N7 C11 123.0(4) . . ?
N7 N8 C10 101.4(4) . . ?
N10 N9 C13 103.5(4) . . ?
N9 N10 N11A 112.6(5) . . ?
N9 N10 N11 108.9(9) . . ?
N9 N10 C14 123.9(4) . . ?
N11A N10 C14 122.5(6) . . ?
N11 N10 C14 122.4(8) . . ?
N12 N11 N10 106.7(14) . . ?
N11 N12 C13 105.6(14) . . ?
C16 N13 C17 116.5(9) . . ?
C16 N13 H13A 107.5 . . ?
C17 N13 H13A 108.4 . . ?
C16 N13 H13B 108.6 . . ?
C17 N13 H13B 108.1 . . ?
H13A N13 H13B 107.4 . . ?
C16A N13A C17A 117.8(9) . . ?
C16A N13A H13C 108.4 . . ?
C17A N13A H13C 107.0 . . ?
C16A N13A H13D 108.2 . . ?
C17A N13A H13D 107.9 . . ?
H13C N13A H13D 107.1 . . ?
N12A N11A N10 106.0(7) . . ?
N11A N12A C13 106.0(7) . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 115.1(4) . . ?
O2 C1 Ba1 62.4(2) . . ?
O1 C1 Ba1 63.7(2) . . ?
C2 C1 Ba1 176.5(3) . . ?
N2 C2 C1 112.2(3) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 N4 112.2(4) . . ?
N1 C3 C4 123.6(4) . . ?
N4 C3 C4 124.2(4) . . ?
C9 C4 C5 119.9(4) . . ?
C9 C4 C3 120.7(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 C13 121.3(4) . . ?
C5 C6 C13 118.9(4) . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 C10 121.6(4) . . ?
C9 C8 C10 119.1(4) . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N8 C10 N5 111.6(4) . . ?
N8 C10 C8 124.7(4) . . ?
N5 C10 C8 123.7(4) . . ?
N7 C11 C12 111.6(4) . . ?
N7 C11 H11A 109.3 . . ?
C12 C11 H11A 109.5 . . ?
N7 C11 H11B 109.3 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 108.0 . . ?
O4 C12 O3 125.4(4) . . ?
O4 C12 C11 120.3(4) . . ?
O3 C12 C11 114.3(4) . . ?
O4 C12 Ba1 66.9(2) . 8_556 ?
O3 C12 Ba1 58.5(2) . 8_556 ?
C11 C12 Ba1 172.7(3) . 8_556 ?
N9 C13 N12A 110.7(5) . . ?
N9 C13 N12 108.9(9) . . ?
N9 C13 C6 124.5(4) . . ?
N12A C13 C6 123.3(5) . . ?
N12 C13 C6 123.2(8) . . ?
N10 C14 C15 114.1(4) . . ?
N10 C14 H14A 108.4 . . ?
C15 C14 H14A 108.5 . . ?
N10 C14 H14B 108.9 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.6 . . ?
O6 C15 O5 125.2(5) . . ?
O6 C15 C14 120.3(5) . . ?
O5 C15 C14 114.5(4) . . ?
O6 C15 Ba1 68.0(3) . 3 ?
O5 C15 Ba1 58.7(2) . 3 ?
C14 C15 Ba1 165.2(3) . 3 ?
N13 C16 H16A 110.1 . . ?
N13 C16 H16B 108.6 . . ?
H16A C16 H16B 109.5 . . ?
N13 C16 H16C 109.7 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N13 C17 H17A 109.7 . . ?
N13 C17 H17B 109.2 . . ?
H17A C17 H17B 109.5 . . ?
N13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N13A C16A H16D 108.5 . . ?
N13A C16A H16E 110.1 . . ?
H16D C16A H16E 109.5 . . ?
N13A C16A H16F 109.8 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N13A C17A H17D 110.2 . . ?
N13A C17A H17E 109.6 . . ?
H17D C17A H17E 109.5 . . ?
N13A C17A H17F 108.7 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 N3 -0.2(5) . . . . ?
C3 N1 N2 C2 -175.9(4) . . . . ?
N1 N2 N3 N4 0.2(5) . . . . ?
C2 N2 N3 N4 175.9(4) . . . . ?
N2 N3 N4 C3 -0.1(5) . . . . ?
C10 N5 N6 N7 0.1(5) . . . . ?
N5 N6 N7 N8 0.8(5) . . . . ?
N5 N6 N7 C11 174.7(4) . . . . ?
N6 N7 N8 C10 -1.3(5) . . . . ?
C11 N7 N8 C10 -175.1(4) . . . . ?
C13 N9 N10 N11A 10.1(12) . . . . ?
C13 N9 N10 N11 -25.1(14) . . . . ?
C13 N9 N10 C14 178.9(4) . . . . ?
N9 N10 N11 N12 17.3(16) . . . . ?
C14 N10 N11 N12 173.7(9) . . . . ?
N10 N11 N12 C13 -2.1(15) . . . . ?
N9 N10 N11A N12A -5.9(13) . . . . ?
C14 N10 N11A N12A -175.0(8) . . . . ?
N10 N11A N12A C13 -0.8(12) . . . . ?
Ba1 O2 C1 O1 4.4(5) . . . . ?
Ba1 O2 C1 C2 -176.4(3) . . . . ?
Ba1 O1 C1 O2 -115.5(5) 4_556 . . . ?
Ba1 O1 C1 O2 -4.4(5) . . . . ?
Ba1 O1 C1 C2 65.3(6) 4_556 . . . ?
Ba1 O1 C1 C2 176.4(3) . . . . ?
Ba1 O1 C1 Ba1 -111.1(5) 4_556 . . . ?
N1 N2 C2 C1 81.5(5) . . . . ?
N3 N2 C2 C1 -93.7(5) . . . . ?
O2 C1 C2 N2 14.2(6) . . . . ?
O1 C1 C2 N2 -166.5(4) . . . . ?
N2 N1 C3 N4 0.1(5) . . . . ?
N2 N1 C3 C4 -179.3(4) . . . . ?
N3 N4 C3 N1 0.1(5) . . . . ?
N3 N4 C3 C4 179.4(4) . . . . ?
N1 C3 C4 C9 175.3(4) . . . . ?
N4 C3 C4 C9 -3.9(6) . . . . ?
N1 C3 C4 C5 -5.1(6) . . . . ?
N4 C3 C4 C5 175.7(4) . . . . ?
C9 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 C6 -180.0(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C4 C5 C6 C13 176.6(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C13 C6 C7 C8 -176.6(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C6 C7 C8 C10 178.0(4) . . . . ?
C5 C4 C9 C8 0.9(6) . . . . ?
C3 C4 C9 C8 -179.5(4) . . . . ?
C7 C8 C9 C4 -1.0(6) . . . . ?
C10 C8 C9 C4 -178.6(4) . . . . ?
N7 N8 C10 N5 1.3(5) . . . . ?
N7 N8 C10 C8 -177.3(4) . . . . ?
N6 N5 C10 N8 -0.9(5) . . . . ?
N6 N5 C10 C8 177.7(4) . . . . ?
C7 C8 C10 N8 0.0(6) . . . . ?
C9 C8 C10 N8 177.5(4) . . . . ?
C7 C8 C10 N5 -178.5(4) . . . . ?
C9 C8 C10 N5 -0.9(6) . . . . ?
N6 N7 C11 C12 -80.1(5) . . . . ?
N8 N7 C11 C12 93.3(5) . . . . ?
Ba1 O4 C12 O3 0.4(5) 8_556 . . . ?
Ba1 O4 C12 C11 -178.8(4) 8_556 . . . ?
Ba1 O3 C12 O4 -141.0(5) 5_657 . . . ?
Ba1 O3 C12 O4 -0.4(5) 8_556 . . . ?
Ba1 O3 C12 C11 38.2(9) 5_657 . . . ?
Ba1 O3 C12 C11 178.8(3) 8_556 . . . ?
Ba1 O3 C12 Ba1 -140.6(7) 5_657 . . 8_556 ?
N7 C11 C12 O4 7.5(7) . . . . ?
N7 C11 C12 O3 -171.7(4) . . . . ?
N10 N9 C13 N12A -10.4(12) . . . . ?
N10 N9 C13 N12 23.7(13) . . . . ?
N10 N9 C13 C6 -176.8(4) . . . . ?
N11A N12A C13 N9 7.2(12) . . . . ?
N11A N12A C13 C6 173.8(8) . . . . ?
N11 N12 C13 N9 -13.6(14) . . . . ?
N11 N12 C13 C6 -173.4(10) . . . . ?
C7 C6 C13 N9 168.7(4) . . . . ?
C5 C6 C13 N9 -8.1(7) . . . . ?
C7 C6 C13 N12A 3.9(14) . . . . ?
C5 C6 C13 N12A -172.8(13) . . . . ?
C7 C6 C13 N12 -34.7(15) . . . . ?
C5 C6 C13 N12 148.6(14) . . . . ?
N9 N10 C14 C15 105.4(5) . . . . ?
N11A N10 C14 C15 -86.8(13) . . . . ?
N11 N10 C14 C15 -47.4(16) . . . . ?
Ba1 O6 C15 O5 13.4(5) 3 . . . ?
Ba1 O6 C15 C14 -166.3(4) 3 . . . ?
Ba1 O5 C15 O6 90.9(5) 2_656 . . . ?
Ba1 O5 C15 O6 -14.6(6) 3 . . . ?
Ba1 O5 C15 C14 -89.4(4) 2_656 . . . ?
Ba1 O5 C15 C14 165.1(3) 3 . . . ?
Ba1 O5 C15 Ba1 105.4(3) 2_656 . . 3 ?
N10 C14 C15 O6 -3.0(7) . . . . ?
N10 C14 C15 O5 177.2(4) . . . . ?
N10 C14 C15 Ba1 -123.6(12) . . . 3 ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.133


####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 929902'
loop_
_audit_author_name
_audit_author_address
'SL Zhang'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Ba2 N18 O13, 2(H2O)'
_chemical_formula_sum            'C12 H24 Ba2 N18 O15'
_chemical_formula_weight         935.17

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'
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.8208(18)
_cell_length_b                   13.413(3)
_cell_length_c                   14.323(3)
_cell_angle_alpha                78.52(3)
_cell_angle_beta                 78.89(3)
_cell_angle_gamma                87.03(3)
_cell_volume                     1629.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.2564
_cell_measurement_theta_max      27.4731

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.491
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14113
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5734
_reflns_number_gt                4477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0325P)²+3.1392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5734
_refine_ls_number_parameters     442
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_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 0.46917(4) 0.39363(3) 0.90126(2) 0.02562(11) Uani 1 1 d . . . . .
Ba2 Ba 0.66993(4) 0.56283(3) 0.58635(2) 0.02841(11) Uani 1 1 d . . . . .
O1 O 0.5499(4) 0.3798(3) 0.7079(3) 0.0311(9) Uani 1 1 d . . . . .
O2 O 0.4319(5) 0.4105(3) 0.5817(3) 0.0492(12) Uani 1 1 d . . . . .
O3 O 0.5453(5) 0.3987(3) 1.0787(3) 0.0334(10) Uani 1 1 d . . . . .
O4 O 0.4131(5) 0.4202(3) 1.2221(3) 0.0393(11) Uani 1 1 d . . . . .
O5 O 0.2102(5) 0.3849(3) 1.0319(3) 0.0467(12) Uani 1 1 d . . . . .
O6 O 0.0401(5) 0.4749(4) 1.1182(4) 0.0544(13) Uani 1 1 d . . . . .
O7 O 0.0781(5) 0.3408(4) 0.5378(4) 0.0569(14) Uani 1 1 d . . . . .
O8 O -0.1539(5) 0.4051(3) 0.5069(3) 0.0435(11) Uani 1 1 d . . . . .
O1W O 0.7807(5) 0.3703(4) 0.8677(4) 0.0559(13) Uani 1 1 d . . . . .
H1WA H 0.831801 0.314885 0.877164 0.067 Uiso 1 1 d R U . . .
H1WB H 0.811381 0.411065 0.898424 0.067 Uiso 1 1 d R U . . .
O2W O 0.2435(5) 0.4679(4) 0.7964(3) 0.0556(14) Uani 1 1 d . . . . .
H2WA H 0.154006 0.484447 0.823613 0.067 Uiso 1 1 d R U . . .
H2WB H 0.273396 0.513687 0.746723 0.067 Uiso 1 1 d R U . . .
O3W O 0.3453(5) 0.6299(4) 0.6250(4) 0.0624(14) Uani 1 1 d . . . . .
H3WA H 0.331359 0.691746 0.630765 0.075 Uiso 1 1 d R U . . .
H3WB H 0.304339 0.620806 0.578355 0.075 Uiso 1 1 d R U . . .
O4W O 0.9289(6) 0.5293(5) 0.6683(4) 0.0837(19) Uani 1 1 d . U . . .
H4WA H 0.952559 0.483657 0.713709 0.100 Uiso 1 1 d R U . . .
H4WB H 1.011439 0.550287 0.629369 0.100 Uiso 1 1 d R U . . .
O5W O 0.6612(9) 0.7782(5) 0.5484(5) 0.111(2) Uani 1 1 d . U . . .
H5WA H 0.742746 0.797248 0.507485 0.133 Uiso 1 1 d R U . . .
H5WB H 0.656896 0.805528 0.597585 0.133 Uiso 1 1 d R U . . .
O6W O 0.2419(15) 0.8321(9) 0.6533(9) 0.236(6) Uani 1 1 d . U . . .
H6WA H 0.255009 0.831396 0.710651 0.283 Uiso 1 1 d R U . . .
H6WB H 0.314019 0.866826 0.614381 0.283 Uiso 1 1 d R U . . .
O7W O 0.9643(19) 0.7738(17) 0.661(2) 0.241(14) Uani 0.4 1 d D U P . .
H7WB H 0.959121 0.710260 0.662702 0.290 Uiso 0.4 1 d R U P . .
H7WA H 1.056550 0.790100 0.659412 0.290 Uiso 0.4 1 d R U P . .
O7WA O 0.527(4) 0.9571(19) 0.5746(19) 0.149(10) Uani 0.3 1 d . U P . .
H7WC H 0.568726 0.981746 0.516592 0.179 Uiso 0.3 1 d R U P . .
H7WD H 0.478996 1.004766 0.599842 0.179 Uiso 0.3 1 d R U P . .
O7WB O 0.786(3) 0.9333(17) 0.632(3) 0.233(16) Uani 0.3 1 d D U P . .
H7WE H 0.741128 0.964068 0.587031 0.279 Uiso 0.3 1 d R U P . .
H7WF H 0.808638 0.976738 0.663001 0.279 Uiso 0.3 1 d R U P . .
N1 N 0.4806(6) 0.1868(4) 0.8415(3) 0.0317(12) Uani 1 1 d . . . . .
N2 N 0.4556(6) 0.1814(4) 0.7530(4) 0.0346(12) Uani 1 1 d . . . . .
N3 N 0.5329(7) 0.1075(4) 0.7158(4) 0.0459(14) Uani 1 1 d . . . . .
N4 N 0.6117(7) 0.0592(4) 0.7813(4) 0.0458(14) Uani 1 1 d . . . . .
N5 N 0.6478(6) 0.0790(4) 0.9342(3) 0.0365(13) Uani 1 1 d . . . . .
H5 H 0.717937 0.032246 0.931033 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5036(6) 0.1868(3) 1.0391(3) 0.0306(11) Uani 1 1 d . . . . .
N7 N 0.5181(6) 0.1914(4) 1.1291(3) 0.0342(12) Uani 1 1 d . . . . .
N8 N 0.6275(6) 0.1328(4) 1.1626(4) 0.0407(13) Uani 1 1 d . . . . .
N9 N 0.6906(6) 0.0849(4) 1.0916(4) 0.0425(14) Uani 1 1 d . . . . .
N10 N 0.0068(6) 0.2240(4) 0.9604(4) 0.0385(13) Uani 1 1 d . . . . .
N11 N 0.0128(6) 0.2313(4) 1.0520(4) 0.0390(13) Uani 1 1 d . . . . .
N12 N 0.0900(7) 0.1580(4) 1.0975(4) 0.0442(14) Uani 1 1 d . . . . .
N13 N 0.1356(6) 0.0947(4) 1.0364(4) 0.0424(14) Uani 1 1 d . . . . .
N14 N 0.1121(6) 0.0909(4) 0.8757(4) 0.0407(13) Uani 1 1 d . . . . .
H14 H 0.173789 0.039000 0.878624 0.049 Uiso 1 1 calc R U . . .
N15 N -0.0410(6) 0.1966(4) 0.7721(4) 0.0361(12) Uani 1 1 d . . . . .
N16 N -0.0565(6) 0.1892(4) 0.6836(4) 0.0382(13) Uani 1 1 d . . . . .
N17 N 0.0225(7) 0.1143(5) 0.6508(4) 0.0598(17) Uani 1 1 d . . . . .
N18 N 0.0968(7) 0.0667(4) 0.7203(4) 0.0538(16) Uani 1 1 d . . . . .
C1 C 0.4577(6) 0.3576(5) 0.6586(4) 0.0290(13) Uani 1 1 d . . . . .
C2 C 0.3682(8) 0.2583(5) 0.6971(5) 0.0409(16) Uani 1 1 d . . . . .
H2A H 0.270990 0.271849 0.737765 0.049 Uiso 1 1 d R U . . .
H2B H 0.344910 0.232339 0.642925 0.049 Uiso 1 1 d R U . . .
C3 C 0.5797(7) 0.1093(4) 0.8556(4) 0.0307(14) Uani 1 1 d . . . . .
C4 C 0.6137(7) 0.1172(4) 1.0190(4) 0.0304(14) Uani 1 1 d . . . . .
C5 C 0.4196(8) 0.2557(5) 1.1884(4) 0.0376(15) Uani 1 1 d . . . . .
H5A H 0.426218 0.231089 1.255928 0.045 Uiso 1 1 d R U . . .
H5B H 0.313158 0.249779 1.181958 0.045 Uiso 1 1 d R U . . .
C6 C 0.4646(7) 0.3673(4) 1.1604(4) 0.0291(14) Uani 1 1 d . . . . .
C7 C 0.0817(7) 0.4002(5) 1.0793(4) 0.0346(15) Uani 1 1 d . . . . .
C8 C -0.0453(7) 0.3217(5) 1.0929(5) 0.0392(16) Uani 1 1 d . . . . .
H8A H -0.086482 0.300604 1.161513 0.047 Uiso 1 1 calc R U . . .
H8B H -0.128794 0.353072 1.061608 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0841(7) 0.1365(5) 0.9551(5) 0.0372(15) Uani 1 1 d . . . . .
C10 C 0.0535(7) 0.1182(5) 0.7924(5) 0.0347(15) Uani 1 1 d . . . . .
C11 C -0.1525(7) 0.2588(5) 0.6280(5) 0.0458(18) Uani 1 1 d . . . . .
H11A H -0.226431 0.291019 0.672628 0.055 Uiso 1 1 d R U . . .
H11B H -0.210481 0.219739 0.597028 0.055 Uiso 1 1 d R U . . .
C12 C -0.0660(7) 0.3417(5) 0.5506(4) 0.0375(15) Uani 1 1 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
Ba1 O5 2.650(4) . ?
Ba1 O1W 2.710(4) . ?
Ba1 O2W 2.750(4) . ?
Ba1 O1 2.764(4) . ?
Ba1 O3 2.766(4) . ?
Ba1 O3 2.850(4) 2_667 ?
Ba1 O4 2.870(4) 2_667 ?
Ba1 N1 3.054(5) . ?
Ba1 N6 3.106(5) . ?
Ba1 C6 3.205(6) 2_667 ?
Ba1 Ba1 4.5173(13) 2_667 ?
Ba1 Ba2 4.6793(18) . ?
Ba2 O2 2.681(4) 2_666 ?
Ba2 O4W 2.741(5) . ?
Ba2 O4 2.752(4) 2_667 ?
Ba2 O7 2.763(4) 2_666 ?
Ba2 O5W 2.832(6) . ?
Ba2 O1 2.835(4) . ?
Ba2 O8 2.850(4) 1_655 ?
Ba2 O3W 2.938(5) . ?
Ba2 O2 3.023(5) . ?
Ba2 C1 3.287(6) . ?
Ba2 Ba2 4.7945(14) 2_666 ?
O1 C1 1.257(7) . ?
O2 C1 1.239(6) . ?
O3 C6 1.252(7) . ?
O4 C6 1.246(7) . ?
O5 C7 1.235(7) . ?
O6 C7 1.246(7) . ?
O7 C12 1.248(7) . ?
O8 C12 1.274(7) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8505 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8495 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8499 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8499 . ?
O7W H7WB 0.8500 . ?
O7W H7WA 0.8499 . ?
O7WA H7WC 0.8502 . ?
O7WA H7WD 0.8500 . ?
O7WB H7WE 0.8501 . ?
O7WB H7WF 0.8499 . ?
N1 C3 1.333(7) . ?
N1 N2 1.344(6) . ?
N2 N3 1.316(7) . ?
N2 C2 1.458(7) . ?
N3 N4 1.321(7) . ?
N4 C3 1.346(8) . ?
N5 C3 1.358(7) . ?
N5 C4 1.384(7) . ?
N5 H5 0.8600 . ?
N6 N7 1.334(6) . ?
N6 C4 1.343(7) . ?
N7 N8 1.315(7) . ?
N7 C5 1.465(7) . ?
N8 N9 1.328(7) . ?
N9 C4 1.338(7) . ?
N10 C9 1.335(7) . ?
N10 N11 1.347(7) . ?
N11 N12 1.304(7) . ?
N11 C8 1.476(8) . ?
N12 N13 1.332(7) . ?
N13 C9 1.339(8) . ?
N14 C10 1.367(8) . ?
N14 C9 1.372(8) . ?
N14 H14 0.8600 . ?
N15 N16 1.324(7) . ?
N15 C10 1.329(7) . ?
N16 N17 1.307(7) . ?
N16 C11 1.450(8) . ?
N17 N18 1.335(8) . ?
N18 C10 1.339(8) . ?
C1 C2 1.534(8) . ?
C2 H2A 0.9701 . ?
C2 H2B 0.9699 . ?
C5 C6 1.524(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9698 . ?
C7 C8 1.536(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.523(9) . ?
C11 H11A 0.9699 . ?
C11 H11B 0.9698 . ?

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
O5 Ba1 O1W 147.00(14) . . ?
O5 Ba1 O2W 75.19(13) . . ?
O1W Ba1 O2W 137.54(14) . . ?
O5 Ba1 O1 136.30(13) . . ?
O1W Ba1 O1 74.77(13) . . ?
O2W Ba1 O1 66.95(12) . . ?
O5 Ba1 O3 71.79(13) . . ?
O1W Ba1 O3 76.74(14) . . ?
O2W Ba1 O3 139.06(13) . . ?
O1 Ba1 O3 151.50(12) . . ?
O5 Ba1 O3 82.16(13) . 2_667 ?
O1W Ba1 O3 98.07(14) . 2_667 ?
O2W Ba1 O3 79.29(14) . 2_667 ?
O1 Ba1 O3 110.32(12) . 2_667 ?
O3 Ba1 O3 72.91(13) . 2_667 ?
O5 Ba1 O4 123.05(13) . 2_667 ?
O1W Ba1 O4 74.34(14) . 2_667 ?
O2W Ba1 O4 74.18(14) . 2_667 ?
O1 Ba1 O4 66.66(12) . 2_667 ?
O3 Ba1 O4 104.69(12) . 2_667 ?
O3 Ba1 O4 45.71(11) 2_667 2_667 ?
O5 Ba1 N1 102.70(14) . . ?
O1W Ba1 N1 82.93(14) . . ?
O2W Ba1 N1 92.93(14) . . ?
O1 Ba1 N1 59.81(12) . . ?
O3 Ba1 N1 117.28(12) . . ?
O3 Ba1 N1 169.57(11) 2_667 . ?
O4 Ba1 N1 125.59(12) 2_667 . ?
O5 Ba1 N6 77.28(13) . . ?
O1W Ba1 N6 79.64(14) . . ?
O2W Ba1 N6 131.47(14) . . ?
O1 Ba1 N6 112.43(12) . . ?
O3 Ba1 N6 62.51(12) . . ?
O3 Ba1 N6 134.75(12) 2_667 . ?
O4 Ba1 N6 153.23(13) 2_667 . ?
N1 Ba1 N6 55.67(12) . . ?
O5 Ba1 C6 103.15(15) . 2_667 ?
O1W Ba1 C6 85.39(15) . 2_667 ?
O2W Ba1 C6 76.25(15) . 2_667 ?
O1 Ba1 C6 88.63(13) . 2_667 ?
O3 Ba1 C6 88.31(13) . 2_667 ?
O3 Ba1 C6 22.91(12) 2_667 2_667 ?
O4 Ba1 C6 22.82(12) 2_667 2_667 ?
N1 Ba1 C6 148.23(13) . 2_667 ?
N6 Ba1 C6 149.50(13) . 2_667 ?
O5 Ba1 Ba1 73.90(11) . 2_667 ?
O1W Ba1 Ba1 87.03(11) . 2_667 ?
O2W Ba1 Ba1 110.20(11) . 2_667 ?
O1 Ba1 Ba1 139.21(8) . 2_667 ?
O3 Ba1 Ba1 37.09(8) . 2_667 ?
O3 Ba1 Ba1 35.82(8) 2_667 2_667 ?
O4 Ba1 Ba1 73.42(8) 2_667 2_667 ?
N1 Ba1 Ba1 154.32(9) . 2_667 ?
N6 Ba1 Ba1 99.30(9) . 2_667 ?
C6 Ba1 Ba1 53.18(10) 2_667 2_667 ?
O5 Ba1 Ba2 139.68(10) . . ?
O1W Ba1 Ba2 70.98(11) . . ?
O2W Ba1 Ba2 67.07(10) . . ?
O1 Ba1 Ba2 33.79(8) . . ?
O3 Ba1 Ba2 132.04(9) . . ?
O3 Ba1 Ba2 77.53(8) 2_667 . ?
O4 Ba1 Ba2 32.88(8) 2_667 . ?
N1 Ba1 Ba2 93.10(9) . . ?
N6 Ba1 Ba2 139.72(9) . . ?
C6 Ba1 Ba2 55.14(10) 2_667 . ?
Ba1 Ba1 Ba2 105.88(2) 2_667 . ?
O2 Ba2 O4W 143.90(15) 2_666 . ?
O2 Ba2 O4 143.60(14) 2_666 2_667 ?
O4W Ba2 O4 71.96(15) . 2_667 ?
O2 Ba2 O7 80.22(14) 2_666 2_666 ?
O4W Ba2 O7 69.18(15) . 2_666 ?
O4 Ba2 O7 123.40(15) 2_667 2_666 ?
O2 Ba2 O5W 82.58(18) 2_666 . ?
O4W Ba2 O5W 99.7(2) . . ?
O4 Ba2 O5W 84.84(17) 2_667 . ?
O7 Ba2 O5W 63.51(18) 2_666 . ?
O2 Ba2 O1 109.48(12) 2_666 . ?
O4W Ba2 O1 88.07(15) . . ?
O4 Ba2 O1 67.31(12) 2_667 . ?
O7 Ba2 O1 146.78(13) 2_666 . ?
O5W Ba2 O1 147.29(16) . . ?
O2 Ba2 O8 81.55(14) 2_666 1_655 ?
O4W Ba2 O8 72.57(16) . 1_655 ?
O4 Ba2 O8 128.37(12) 2_667 1_655 ?
O7 Ba2 O8 74.99(14) 2_666 1_655 ?
O5W Ba2 O8 137.44(17) . 1_655 ?
O1 Ba2 O8 75.23(12) . 1_655 ?
O2 Ba2 O3W 72.97(14) 2_666 . ?
O4W Ba2 O3W 142.22(15) . . ?
O4 Ba2 O3W 70.66(14) 2_667 . ?
O7 Ba2 O3W 130.12(14) 2_666 . ?
O5W Ba2 O3W 71.80(19) . . ?
O1 Ba2 O3W 82.62(13) . . ?
O8 Ba2 O3W 138.18(14) 1_655 . ?
O2 Ba2 O2 65.73(15) 2_666 . ?
O4W Ba2 O2 128.18(16) . . ?
O4 Ba2 O2 98.81(13) 2_667 . ?
O7 Ba2 O2 137.62(14) 2_666 . ?
O5W Ba2 O2 130.94(18) . . ?
O1 Ba2 O2 44.28(11) . . ?
O8 Ba2 O2 75.68(13) 1_655 . ?
O3W Ba2 O2 63.83(14) . . ?
O2 Ba2 C1 87.51(14) 2_666 . ?
O4W Ba2 C1 108.16(17) . . ?
O4 Ba2 C1 83.18(13) 2_667 . ?
O7 Ba2 C1 147.70(15) 2_666 . ?
O5W Ba2 C1 144.40(19) . . ?
O1 Ba2 C1 22.15(12) . . ?
O8 Ba2 C1 73.71(13) 1_655 . ?
O3W Ba2 C1 72.60(15) . . ?
O2 Ba2 C1 22.14(12) . . ?
O2 Ba2 Ba1 133.01(10) 2_666 . ?
O4W Ba2 Ba1 77.89(12) . . ?
O4 Ba2 Ba1 34.48(9) 2_667 . ?
O7 Ba2 Ba1 146.41(10) 2_666 . ?
O5W Ba2 Ba1 117.75(14) . . ?
O1 Ba2 Ba1 32.83(8) . . ?
O8 Ba2 Ba1 101.77(9) 1_655 . ?
O3W Ba2 Ba1 74.56(10) . . ?
O2 Ba2 Ba1 69.80(8) . . ?
C1 Ba2 Ba1 50.50(10) . . ?
O2 Ba2 Ba2 35.08(10) 2_666 2_666 ?
O4W Ba2 Ba2 147.30(14) . 2_666 ?
O4 Ba2 Ba2 123.14(9) 2_667 2_666 ?
O7 Ba2 Ba2 111.76(11) 2_666 2_666 ?
O5W Ba2 Ba2 109.93(16) . 2_666 ?
O1 Ba2 Ba2 74.64(8) . 2_666 ?
O8 Ba2 Ba2 76.22(9) 1_655 2_666 ?
O3W Ba2 Ba2 63.78(10) . 2_666 ?
O2 Ba2 Ba2 30.65(8) . 2_666 ?
C1 Ba2 Ba2 52.54(10) . 2_666 ?
Ba1 Ba2 Ba2 99.42(3) . 2_666 ?
C1 O1 Ba1 124.3(3) . . ?
C1 O1 Ba2 99.6(3) . . ?
Ba1 O1 Ba2 113.38(14) . . ?
C1 O2 Ba2 152.5(4) . 2_666 ?
C1 O2 Ba2 91.0(4) . . ?
Ba2 O2 Ba2 114.27(15) 2_666 . ?
C6 O3 Ba1 126.4(4) . . ?
C6 O3 Ba1 94.7(3) . 2_667 ?
Ba1 O3 Ba1 107.09(13) . 2_667 ?
C6 O4 Ba2 149.3(4) . 2_667 ?
C6 O4 Ba1 93.9(3) . 2_667 ?
Ba2 O4 Ba1 112.64(14) 2_667 2_667 ?
C7 O5 Ba1 165.8(4) . . ?
C12 O7 Ba2 140.5(4) . 2_666 ?
C12 O8 Ba2 125.1(4) . 1_455 ?
Ba1 O1W H1WA 127.0 . . ?
Ba1 O1W H1WB 104.1 . . ?
H1WA O1W H1WB 108.4 . . ?
Ba1 O2W H2WA 121.8 . . ?
Ba1 O2W H2WB 114.7 . . ?
H2WA O2W H2WB 108.4 . . ?
Ba2 O3W H3WA 115.2 . . ?
Ba2 O3W H3WB 107.6 . . ?
H3WA O3W H3WB 108.5 . . ?
Ba2 O4W H4WA 132.4 . . ?
Ba2 O4W H4WB 113.7 . . ?
H4WA O4W H4WB 108.5 . . ?
Ba2 O5W H5WA 106.3 . . ?
Ba2 O5W H5WB 115.3 . . ?
H5WA O5W H5WB 109.3 . . ?
H6WA O6W H6WB 107.8 . . ?
H7WB O7W H7WA 110.3 . . ?
H7WC O7WA H7WD 108.4 . . ?
H7WE O7WB H7WF 108.4 . . ?
C3 N1 N2 100.6(5) . . ?
C3 N1 Ba1 129.6(4) . . ?
N2 N1 Ba1 119.5(3) . . ?
N3 N2 N1 113.9(5) . . ?
N3 N2 C2 122.2(5) . . ?
N1 N2 C2 123.3(5) . . ?
N2 N3 N4 106.5(5) . . ?
N3 N4 C3 105.7(5) . . ?
C3 N5 C4 125.6(5) . . ?
C3 N5 H5 117.2 . . ?
C4 N5 H5 117.2 . . ?
N7 N6 C4 100.2(5) . . ?
N7 N6 Ba1 116.2(3) . . ?
C4 N6 Ba1 123.6(4) . . ?
N8 N7 N6 115.2(5) . . ?
N8 N7 C5 121.4(5) . . ?
N6 N7 C5 123.4(5) . . ?
N7 N8 N9 105.3(5) . . ?
N8 N9 C4 106.5(5) . . ?
C9 N10 N11 100.1(5) . . ?
N12 N11 N10 114.6(5) . . ?
N12 N11 C8 122.5(5) . . ?
N10 N11 C8 122.4(5) . . ?
N11 N12 N13 106.2(5) . . ?
N12 N13 C9 105.5(5) . . ?
C10 N14 C9 127.6(5) . . ?
C10 N14 H14 116.2 . . ?
C9 N14 H14 116.2 . . ?
N16 N15 C10 100.7(5) . . ?
N17 N16 N15 114.2(5) . . ?
N17 N16 C11 123.1(6) . . ?
N15 N16 C11 122.7(5) . . ?
N16 N17 N18 106.9(5) . . ?
N17 N18 C10 104.1(5) . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C2 117.4(5) . . ?
O1 C1 C2 117.6(5) . . ?
O2 C1 Ba2 66.8(3) . . ?
O1 C1 Ba2 58.2(3) . . ?
C2 C1 Ba2 175.5(4) . . ?
N2 C2 C1 111.8(5) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 N4 113.3(6) . . ?
N1 C3 N5 126.9(5) . . ?
N4 C3 N5 119.8(5) . . ?
N9 C4 N6 112.8(5) . . ?
N9 C4 N5 121.3(5) . . ?
N6 C4 N5 125.9(5) . . ?
N7 C5 C6 113.0(5) . . ?
N7 C5 H5A 108.9 . . ?
C6 C5 H5A 108.8 . . ?
N7 C5 H5B 109.0 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 O3 125.7(6) . . ?
O4 C6 C5 115.5(5) . . ?
O3 C6 C5 118.8(5) . . ?
O4 C6 Ba1 63.3(3) . 2_667 ?
O3 C6 Ba1 62.4(3) . 2_667 ?
C5 C6 Ba1 175.3(4) . 2_667 ?
O5 C7 O6 127.0(6) . . ?
O5 C7 C8 118.7(6) . . ?
O6 C7 C8 114.3(5) . . ?
N11 C8 C7 112.1(5) . . ?
N11 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N11 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N10 C9 N13 113.6(6) . . ?
N10 C9 N14 125.3(6) . . ?
N13 C9 N14 121.1(6) . . ?
N15 C10 N18 114.1(6) . . ?
N15 C10 N14 126.0(6) . . ?
N18 C10 N14 119.8(6) . . ?
N16 C11 C12 115.3(5) . . ?
N16 C11 H11A 108.3 . . ?
C12 C11 H11A 108.4 . . ?
N16 C11 H11B 108.6 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O7 C12 O8 128.0(6) . . ?
O7 C12 C11 118.1(6) . . ?
O8 C12 C11 113.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 N2 N3 -0.3(6) . . . . ?
Ba1 N1 N2 N3 147.9(4) . . . . ?
C3 N1 N2 C2 -172.2(5) . . . . ?
Ba1 N1 N2 C2 -24.0(7) . . . . ?
N1 N2 N3 N4 1.1(7) . . . . ?
C2 N2 N3 N4 173.1(5) . . . . ?
N2 N3 N4 C3 -1.4(7) . . . . ?
C4 N6 N7 N8 1.2(6) . . . . ?
Ba1 N6 N7 N8 -134.5(4) . . . . ?
C4 N6 N7 C5 -178.2(5) . . . . ?
Ba1 N6 N7 C5 46.1(6) . . . . ?
N6 N7 N8 N9 -0.5(7) . . . . ?
C5 N7 N8 N9 179.0(5) . . . . ?
N7 N8 N9 C4 -0.5(7) . . . . ?
C9 N10 N11 N12 2.0(7) . . . . ?
C9 N10 N11 C8 174.2(5) . . . . ?
N10 N11 N12 N13 -2.2(7) . . . . ?
C8 N11 N12 N13 -174.4(5) . . . . ?
N11 N12 N13 C9 1.4(7) . . . . ?
C10 N15 N16 N17 -0.9(7) . . . . ?
C10 N15 N16 C11 179.4(5) . . . . ?
N15 N16 N17 N18 0.3(8) . . . . ?
C11 N16 N17 N18 179.9(6) . . . . ?
N16 N17 N18 C10 0.6(7) . . . . ?
Ba2 O2 C1 O1 160.6(6) 2_666 . . . ?
Ba2 O2 C1 O1 2.9(6) . . . . ?
Ba2 O2 C1 C2 -20.4(12) 2_666 . . . ?
Ba2 O2 C1 C2 -178.2(5) . . . . ?
Ba2 O2 C1 Ba2 157.8(9) 2_666 . . . ?
Ba1 O1 C1 O2 124.0(5) . . . . ?
Ba2 O1 C1 O2 -3.1(7) . . . . ?
Ba1 O1 C1 C2 -55.0(7) . . . . ?
Ba2 O1 C1 C2 178.0(4) . . . . ?
Ba1 O1 C1 Ba2 127.1(4) . . . . ?
N3 N2 C2 C1 -99.7(6) . . . . ?
N1 N2 C2 C1 71.5(7) . . . . ?
O2 C1 C2 N2 150.7(5) . . . . ?
O1 C1 C2 N2 -30.3(8) . . . . ?
N2 N1 C3 N4 -0.7(6) . . . . ?
Ba1 N1 C3 N4 -144.2(4) . . . . ?
N2 N1 C3 N5 178.9(6) . . . . ?
Ba1 N1 C3 N5 35.4(8) . . . . ?
N3 N4 C3 N1 1.4(7) . . . . ?
N3 N4 C3 N5 -178.2(5) . . . . ?
C4 N5 C3 N1 7.2(10) . . . . ?
C4 N5 C3 N4 -173.3(6) . . . . ?
N8 N9 C4 N6 1.4(7) . . . . ?
N8 N9 C4 N5 -177.8(5) . . . . ?
N7 N6 C4 N9 -1.5(6) . . . . ?
Ba1 N6 C4 N9 129.7(4) . . . . ?
N7 N6 C4 N5 177.6(6) . . . . ?
Ba1 N6 C4 N5 -51.2(7) . . . . ?
C3 N5 C4 N9 -177.8(6) . . . . ?
C3 N5 C4 N6 3.1(9) . . . . ?
N8 N7 C5 C6 102.9(6) . . . . ?
N6 N7 C5 C6 -77.7(7) . . . . ?
Ba2 O4 C6 O3 -147.0(5) 2_667 . . . ?
Ba1 O4 C6 O3 3.4(6) 2_667 . . . ?
Ba2 O4 C6 C5 34.7(10) 2_667 . . . ?
Ba1 O4 C6 C5 -174.9(4) 2_667 . . . ?
Ba2 O4 C6 Ba1 -150.4(8) 2_667 . . 2_667 ?
Ba1 O3 C6 O4 -118.7(6) . . . . ?
Ba1 O3 C6 O4 -3.4(6) 2_667 . . . ?
Ba1 O3 C6 C5 59.6(7) . . . . ?
Ba1 O3 C6 C5 174.8(5) 2_667 . . . ?
Ba1 O3 C6 Ba1 -115.3(4) . . . 2_667 ?
N7 C5 C6 O4 -162.5(5) . . . . ?
N7 C5 C6 O3 19.1(8) . . . . ?
Ba1 O5 C7 O6 -62(2) . . . . ?
Ba1 O5 C7 C8 116.8(17) . . . . ?
N12 N11 C8 C7 79.8(7) . . . . ?
N10 N11 C8 C7 -91.8(7) . . . . ?
O5 C7 C8 N11 5.1(8) . . . . ?
O6 C7 C8 N11 -175.7(5) . . . . ?
N11 N10 C9 N13 -1.1(7) . . . . ?
N11 N10 C9 N14 179.3(6) . . . . ?
N12 N13 C9 N10 -0.2(7) . . . . ?
N12 N13 C9 N14 179.5(6) . . . . ?
C10 N14 C9 N10 -8.1(10) . . . . ?
C10 N14 C9 N13 172.3(6) . . . . ?
N16 N15 C10 N18 1.3(7) . . . . ?
N16 N15 C10 N14 178.3(6) . . . . ?
N17 N18 C10 N15 -1.2(8) . . . . ?
N17 N18 C10 N14 -178.4(6) . . . . ?
C9 N14 C10 N15 1.3(10) . . . . ?
C9 N14 C10 N18 178.1(6) . . . . ?
N17 N16 C11 C12 -78.5(8) . . . . ?
N15 N16 C11 C12 101.1(7) . . . . ?
Ba2 O7 C12 O8 -8.3(12) 2_666 . . . ?
Ba2 O7 C12 C11 172.4(5) 2_666 . . . ?
Ba2 O8 C12 O7 -104.1(7) 1_455 . . . ?
Ba2 O8 C12 C11 75.3(7) 1_455 . . . ?
N16 C11 C12 O7 3.3(9) . . . . ?
N16 C11 C12 O8 -176.1(6) . . . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1558036'
loop_
_audit_author_name
_audit_author_address
'SL Zhang'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Ba3 N20 O8, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Ba3 N20 O10'
_chemical_formula_weight         1038.50

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'
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.6861(15)
_cell_length_b                   13.929(3)
_cell_length_c                   13.995(3)
_cell_angle_alpha                85.24(3)
_cell_angle_beta                 77.99(3)
_cell_angle_gamma                88.18(3)
_cell_volume                     1460.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    15176
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.087
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15176
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6647
_reflns_number_gt                5656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0182P)²+1.1424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6647
_refine_ls_number_parameters     434
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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 0.74861(3) 0.57347(2) 0.52068(2) 0.01775(6) Uani 1 1 d . . . . .
Ba2 Ba 0.85139(3) 0.84005(2) 0.32801(2) 0.01673(6) Uani 1 1 d . . . . .
Ba3 Ba 0.75980(3) 0.23769(2) -0.01432(2) 0.01967(7) Uani 1 1 d . . . . .
O1 O 0.5416(4) 0.5295(2) 0.3757(2) 0.0276(7) Uani 1 1 d . . . . .
O2 O 0.6388(4) 0.67967(19) 0.36468(19) 0.0207(6) Uani 1 1 d . . . . .
O3 O 0.8832(4) 1.39877(19) 0.4813(2) 0.0271(7) Uani 1 1 d . . . . .
O4 O 1.0148(4) 1.2680(2) 0.5364(2) 0.0255(7) Uani 1 1 d . . . . .
O1W O 0.6947(5) 0.0415(2) 0.0242(2) 0.0481(10) Uani 1 1 d G . . . .
H1WA H 0.696300 0.004491 -0.021384 0.058 Uiso 1 1 d R U . . .
H1WB H 0.623200 0.018511 0.075126 0.058 Uiso 1 1 d R U . . .
O2W O 0.7366(5) 0.2013(2) 0.1875(2) 0.0405(9) Uani 1 1 d . . . . .
H2WA H 0.795768 0.243739 0.206644 0.049 Uiso 1 1 d R U . . .
H2WB H 0.628239 0.206869 0.216154 0.049 Uiso 1 1 d R U . . .
O3W O 0.9287(4) 0.8487(2) 0.1156(2) 0.0276(7) Uani 1 1 d . . . . .
H3WA H 0.931373 0.907965 0.095252 0.033 Uiso 1 1 d R U . . .
H3WB H 0.841731 0.823165 0.098802 0.033 Uiso 1 1 d R U . . .
O4W O 0.9245(5) 1.0167(2) 0.2014(2) 0.0402(9) Uani 1 1 d . . . . .
H4WA H 1.029653 1.034107 0.201111 0.048 Uiso 1 1 d R U . . .
H4WB H 0.852523 1.060378 0.225181 0.048 Uiso 1 1 d R U . . .
O5W O 0.7235(5) 0.9239(2) 0.8615(3) 0.0547(11) Uani 1 1 d G . . . .
H5WA H 0.693486 0.918108 0.807216 0.066 Uiso 1 1 d R U . . .
H5WB H 0.718755 0.868828 0.892915 0.066 Uiso 1 1 d R U . . .
O6W O 0.1071(10) 0.6637(6) 0.7280(5) 0.061(3) Uani 0.714(15) 1 d G U P A 1
H6WA H 0.017402 0.639578 0.767751 0.073 Uiso 0.714(15) 1 d R U P A 1
H6WB H 0.118600 0.637462 0.674277 0.073 Uiso 0.714(15) 1 d R U P A 1
O6WA O 0.0179(12) 0.7029(7) 0.7212(11) 0.060(5) Uani 0.286(15) 1 d G U P A 2
H6WC H -0.013513 0.674090 0.777896 0.072 Uiso 0.286(15) 1 d R U P A 2
H6WD H -0.044536 0.682020 0.684037 0.072 Uiso 0.286(15) 1 d R U P A 2
N1 N 0.5762(4) 0.5345(2) 0.1711(2) 0.0197(7) Uani 1 1 d . . . . .
N2 N 0.6276(5) 0.4084(2) 0.0820(3) 0.0239(8) Uani 1 1 d . . . . .
N3 N 0.1742(5) 0.6280(2) 0.1827(3) 0.0259(8) Uani 1 1 d . . . . .
N4 N 0.0241(5) 0.6432(3) 0.2504(3) 0.0275(9) Uani 1 1 d . . . . .
N5 N 0.0068(5) 0.5725(2) 0.3194(3) 0.0255(8) Uani 1 1 d . . . . .
N6 N 0.1449(5) 0.5095(2) 0.2995(2) 0.0252(8) Uani 1 1 d . . . . .
N7 N 0.3801(5) 0.2892(2) 0.0225(3) 0.0254(8) Uani 1 1 d . . . . .
N8 N 0.2327(5) 0.2547(3) 0.0005(3) 0.0287(9) Uani 1 1 d . . . . .
N9 N 0.0940(5) 0.3071(3) 0.0386(3) 0.0315(9) Uani 1 1 d . . . . .
N10 N 0.1472(5) 0.3772(3) 0.0861(3) 0.0323(9) Uani 1 1 d . . . . .
N11 N 0.7534(4) 1.1497(2) 0.5002(2) 0.0197(7) Uani 1 1 d . . . . .
N12 N 0.7869(5) 1.0061(2) 0.4411(2) 0.0276(9) Uani 1 1 d . . . . .
N13 N 0.7596(5) 1.1399(3) 0.7319(2) 0.0243(8) Uani 1 1 d . . . . .
N14 N 0.6592(5) 1.1519(3) 0.8208(2) 0.0256(8) Uani 1 1 d . . . . .
N15 N 0.4925(5) 1.1297(3) 0.8224(3) 0.0279(9) Uani 1 1 d . . . . .
N16 N 0.4817(4) 1.1026(3) 0.7338(3) 0.0237(8) Uani 1 1 d . . . . .
N17 N 0.6588(6) 0.8752(3) 0.6847(3) 0.0356(10) Uani 1 1 d . . . . .
N18 N 0.6210(6) 0.7803(3) 0.6938(3) 0.0380(10) Uani 1 1 d . . . . .
N19 N 0.6204(5) 0.7511(2) 0.6075(3) 0.0292(9) Uani 1 1 d . . . . .
N20 N 0.6577(5) 0.8261(2) 0.5387(3) 0.0249(8) Uani 1 1 d . . . . .
C1 C 0.5940(5) 0.6069(3) 0.3280(3) 0.0184(9) Uani 1 1 d . . . . .
C2 C 0.6119(6) 0.6190(3) 0.2173(3) 0.0226(9) Uani 1 1 d . . . . .
H2A H 0.531367 0.670365 0.202124 0.027 Uiso 1 1 calc R U . . .
H2B H 0.731920 0.639640 0.188091 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4102(5) 0.5009(3) 0.1655(3) 0.0172(8) Uani 1 1 d . . . . .
C4 C 0.4453(5) 0.4238(3) 0.1100(3) 0.0196(9) Uani 1 1 d . . . . .
C5 C 0.6991(6) 0.4767(3) 0.1202(3) 0.0257(10) Uani 1 1 d . . . . .
H5 H 0.821064 0.484169 0.112815 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2443(5) 0.5460(3) 0.2149(3) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.3230(5) 0.3645(3) 0.0745(3) 0.0205(9) Uani 1 1 d . . . . .
C8 C 0.8885(5) 1.3101(3) 0.5067(3) 0.0177(8) Uani 1 1 d . . . . .
C9 C 0.7273(5) 1.2536(3) 0.4985(3) 0.0206(9) Uani 1 1 d . . . . .
H9A H 0.630290 1.267897 0.552140 0.025 Uiso 1 1 calc R U . . .
H9B H 0.691360 1.276081 0.437971 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7021(5) 1.0834(3) 0.5789(3) 0.0187(9) Uani 1 1 d . . . . .
C11 C 0.7227(5) 0.9951(3) 0.5409(3) 0.0204(9) Uani 1 1 d . . . . .
C12 C 0.8023(6) 1.0996(3) 0.4203(3) 0.0276(10) Uani 1 1 d . . . . .
H12 H 0.842477 1.128065 0.357393 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6472(5) 1.1099(3) 0.6803(3) 0.0161(8) Uani 1 1 d . . . . .
C14 C 0.6806(5) 0.9002(3) 0.5893(3) 0.0211(9) Uani 1 1 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
Ba1 O3 2.668(3) 1_545 ?
Ba1 O1 2.766(3) 2_666 ?
Ba1 O2 2.796(3) . ?
Ba1 O4 2.860(3) 2_776 ?
Ba1 O3 2.863(3) 2_776 ?
Ba1 N19 2.901(4) . ?
Ba1 O1 2.939(3) . ?
Ba1 N6 2.942(4) 2_666 ?
Ba1 N5 3.091(4) 1_655 ?
Ba1 C1 3.161(4) . ?
Ba1 C8 3.209(4) 2_776 ?
Ba1 Ba1 4.2687(13) 2_766 ?
Ba2 O4 2.677(3) 2_776 ?
Ba2 O2 2.760(3) . ?
Ba2 N12 2.882(3) . ?
Ba2 O3W 2.901(3) . ?
Ba2 O4W 2.909(3) . ?
Ba2 N16 2.935(3) 2_676 ?
Ba2 N13 2.948(4) 2_776 ?
Ba2 N20 3.007(4) . ?
Ba2 N4 3.182(4) 1_655 ?
Ba3 O1W 2.783(3) . ?
Ba3 O2W 2.797(3) . ?
Ba3 O3W 2.807(3) 2_765 ?
Ba3 N3 2.854(4) 2_665 ?
Ba3 N2 2.883(3) . ?
Ba3 N7 2.933(4) . ?
Ba3 N14 2.935(3) 1_544 ?
Ba3 N9 3.025(4) 1_655 ?
O1 C1 1.252(5) . ?
O2 C1 1.261(4) . ?
O3 C8 1.259(4) . ?
O4 C8 1.245(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8499 . ?
O6WA H6WC 0.8500 . ?
O6WA H6WD 0.8500 . ?
N1 C5 1.347(5) . ?
N1 C3 1.392(5) . ?
N1 C2 1.450(5) . ?
N2 C5 1.315(5) . ?
N2 C4 1.389(5) . ?
N3 C6 1.331(5) . ?
N3 N4 1.355(5) . ?
N4 N5 1.311(5) . ?
N5 N6 1.354(5) . ?
N6 C6 1.339(5) . ?
N7 C7 1.337(5) . ?
N7 N8 1.346(5) . ?
N8 N9 1.317(5) . ?
N9 N10 1.344(5) . ?
N10 C7 1.335(5) . ?
N11 C12 1.347(5) . ?
N11 C10 1.377(5) . ?
N11 C9 1.454(5) . ?
N12 C12 1.315(5) . ?
N12 C11 1.378(5) . ?
N13 C13 1.333(5) . ?
N13 N14 1.340(5) . ?
N14 N15 1.322(5) . ?
N15 N16 1.346(5) . ?
N16 C13 1.337(5) . ?
N17 C14 1.328(5) . ?
N17 N18 1.352(5) . ?
N18 N19 1.307(5) . ?
N19 N20 1.355(5) . ?
N20 C14 1.337(5) . ?
C1 C2 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.364(5) . ?
C3 C6 1.467(5) . ?
C4 C7 1.458(5) . ?
C5 H5 0.9300 . ?
C8 C9 1.517(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.371(5) . ?
C10 C13 1.468(5) . ?
C11 C14 1.448(6) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ba1 O1 83.39(9) 1_545 2_666 ?
O3 Ba1 O2 115.02(9) 1_545 . ?
O1 Ba1 O2 107.11(9) 2_666 . ?
O3 Ba1 O4 116.80(9) 1_545 2_776 ?
O1 Ba1 O4 158.16(8) 2_666 2_776 ?
O2 Ba1 O4 73.15(8) . 2_776 ?
O3 Ba1 O3 79.04(9) 1_545 2_776 ?
O1 Ba1 O3 140.94(9) 2_666 2_776 ?
O2 Ba1 O3 111.91(9) . 2_776 ?
O4 Ba1 O3 45.56(8) 2_776 2_776 ?
O3 Ba1 N19 166.80(10) 1_545 . ?
O1 Ba1 N19 93.07(10) 2_666 . ?
O2 Ba1 N19 78.18(10) . . ?
O4 Ba1 N19 65.36(9) 2_776 . ?
O3 Ba1 N19 96.22(10) 2_776 . ?
O3 Ba1 O1 80.83(9) 1_545 . ?
O1 Ba1 O1 74.08(9) 2_666 . ?
O2 Ba1 O1 45.59(8) . . ?
O4 Ba1 O1 115.41(8) 2_776 . ?
O3 Ba1 O1 135.56(9) 2_776 . ?
N19 Ba1 O1 110.49(10) . . ?
O3 Ba1 N6 74.02(10) 1_545 2_666 ?
O1 Ba1 N6 74.56(9) 2_666 2_666 ?
O2 Ba1 N6 170.84(8) . 2_666 ?
O4 Ba1 N6 101.85(9) 2_776 2_666 ?
O3 Ba1 N6 67.18(10) 2_776 2_666 ?
N19 Ba1 N6 92.79(10) . 2_666 ?
O1 Ba1 N6 141.57(9) . 2_666 ?
O3 Ba1 N5 67.01(10) 1_545 1_655 ?
O1 Ba1 N5 137.89(9) 2_666 1_655 ?
O2 Ba1 N5 63.92(9) . 1_655 ?
O4 Ba1 N5 62.69(9) 2_776 1_655 ?
O3 Ba1 N5 63.47(9) 2_776 1_655 ?
N19 Ba1 N5 122.03(10) . 1_655 ?
O1 Ba1 N5 72.23(9) . 1_655 ?
N6 Ba1 N5 121.11(9) 2_666 1_655 ?
O3 Ba1 C1 94.69(10) 1_545 . ?
O1 Ba1 C1 94.18(10) 2_666 . ?
O2 Ba1 C1 23.44(9) . . ?
O4 Ba1 C1 92.43(10) 2_776 . ?
O3 Ba1 C1 121.65(10) 2_776 . ?
N19 Ba1 C1 98.25(11) . . ?
O1 Ba1 C1 23.32(9) . . ?
N6 Ba1 C1 164.68(10) 2_666 . ?
N5 Ba1 C1 60.97(10) 1_655 . ?
O3 Ba1 C8 99.49(10) 1_545 2_776 ?
O1 Ba1 C8 155.67(9) 2_666 2_776 ?
O2 Ba1 C8 93.64(9) . 2_776 ?
O4 Ba1 C8 22.74(9) 2_776 2_776 ?
O3 Ba1 C8 23.03(8) 2_776 2_776 ?
N19 Ba1 C8 78.62(10) . 2_776 ?
O1 Ba1 C8 130.24(9) . 2_776 ?
N6 Ba1 C8 82.98(10) 2_666 2_776 ?
N5 Ba1 C8 62.87(10) 1_655 2_776 ?
C1 Ba1 C8 109.53(10) . 2_776 ?
O3 Ba1 Ba1 41.18(7) 1_545 2_766 ?
O1 Ba1 Ba1 116.66(7) 2_666 2_766 ?
O2 Ba1 Ba1 120.97(6) . 2_766 ?
O4 Ba1 Ba1 79.18(6) 2_776 2_766 ?
O3 Ba1 Ba1 37.86(5) 2_776 2_766 ?
N19 Ba1 Ba1 132.94(8) . 2_766 ?
O1 Ba1 Ba1 112.29(6) . 2_766 ?
N6 Ba1 Ba1 64.39(7) 2_666 2_766 ?
N5 Ba1 Ba1 57.07(7) 1_655 2_766 ?
C1 Ba1 Ba1 113.77(7) . 2_766 ?
C8 Ba1 Ba1 59.06(7) 2_776 2_766 ?
O4 Ba2 O2 76.62(9) 2_776 . ?
O4 Ba2 N12 94.29(10) 2_776 . ?
O2 Ba2 N12 123.72(9) . . ?
O4 Ba2 O3W 132.52(9) 2_776 . ?
O2 Ba2 O3W 98.50(8) . . ?
N12 Ba2 O3W 124.47(9) . . ?
O4 Ba2 O4W 140.21(9) 2_776 . ?
O2 Ba2 O4W 142.83(9) . . ?
N12 Ba2 O4W 69.31(9) . . ?
O3W Ba2 O4W 55.70(9) . . ?
O4 Ba2 N16 143.19(9) 2_776 2_676 ?
O2 Ba2 N16 73.43(9) . 2_676 ?
N12 Ba2 N16 85.04(11) . 2_676 ?
O3W Ba2 N16 73.47(9) . 2_676 ?
O4W Ba2 N16 73.53(10) . 2_676 ?
O4 Ba2 N13 74.71(10) 2_776 2_776 ?
O2 Ba2 N13 131.53(9) . 2_776 ?
N12 Ba2 N13 96.77(10) . 2_776 ?
O3W Ba2 N13 74.47(9) . 2_776 ?
O4W Ba2 N13 71.79(10) . 2_776 ?
N16 Ba2 N13 142.01(10) 2_676 2_776 ?
O4 Ba2 N20 59.66(10) 2_776 . ?
O2 Ba2 N20 70.43(9) . . ?
N12 Ba2 N20 58.00(10) . . ?
O3W Ba2 N20 162.48(9) . . ?
O4W Ba2 N20 125.95(9) . . ?
N16 Ba2 N20 90.06(10) 2_676 . ?
N13 Ba2 N20 123.04(10) 2_776 . ?
O4 Ba2 N4 67.41(9) 2_776 1_655 ?
O2 Ba2 N4 62.59(9) . 1_655 ?
N12 Ba2 N4 159.63(11) . 1_655 ?
O3W Ba2 N4 68.70(9) . 1_655 ?
O4W Ba2 N4 118.78(9) . 1_655 ?
N16 Ba2 N4 114.87(10) 2_676 1_655 ?
N13 Ba2 N4 70.54(10) 2_776 1_655 ?
N20 Ba2 N4 114.89(10) . 1_655 ?
O4 Ba2 Ba1 38.93(6) 2_776 . ?
O2 Ba2 Ba1 38.00(6) . . ?
N12 Ba2 Ba1 110.50(7) . . ?
O3W Ba2 Ba1 124.60(6) . . ?
O4W Ba2 Ba1 179.13(7) . . ?
N16 Ba2 Ba1 107.32(8) 2_676 . ?
N13 Ba2 Ba1 107.44(8) 2_776 . ?
N20 Ba2 Ba1 54.06(7) . . ?
N4 Ba2 Ba1 61.10(7) 1_655 . ?
O1W Ba3 O2W 74.78(10) . . ?
O1W Ba3 O3W 76.51(10) . 2_765 ?
O2W Ba3 O3W 109.45(10) . 2_765 ?
O1W Ba3 N3 136.83(10) . 2_665 ?
O2W Ba3 N3 148.29(10) . 2_665 ?
O3W Ba3 N3 81.98(10) 2_765 2_665 ?
O1W Ba3 N2 134.96(10) . . ?
O2W Ba3 N2 70.91(10) . . ?
O3W Ba3 N2 142.59(9) 2_765 . ?
N3 Ba3 N2 82.17(10) 2_665 . ?
O1W Ba3 N7 93.13(11) . . ?
O2W Ba3 N7 89.53(10) . . ?
O3W Ba3 N7 154.58(9) 2_765 . ?
N3 Ba3 N7 90.61(11) 2_665 . ?
N2 Ba3 N7 58.83(10) . . ?
O1W Ba3 N14 67.54(10) . 1_544 ?
O2W Ba3 N14 140.21(10) . 1_544 ?
O3W Ba3 N14 74.18(9) 2_765 1_544 ?
N3 Ba3 N14 70.78(10) 2_665 1_544 ?
N2 Ba3 N14 130.58(10) . 1_544 ?
N7 Ba3 N14 80.41(10) . 1_544 ?
O1W Ba3 N9 115.96(11) . 1_655 ?
O2W Ba3 N9 70.86(11) . 1_655 ?
O3W Ba3 N9 66.88(9) 2_765 1_655 ?
N3 Ba3 N9 88.15(11) 2_665 1_655 ?
N2 Ba3 N9 78.95(10) . 1_655 ?
N7 Ba3 N9 137.49(10) . 1_655 ?
N14 Ba3 N9 137.89(10) 1_544 1_655 ?
C1 O1 Ba1 145.9(3) . 2_666 ?
C1 O1 Ba1 88.4(2) . . ?
Ba1 O1 Ba1 105.92(9) 2_666 . ?
C1 O2 Ba2 144.4(3) . . ?
C1 O2 Ba1 94.7(2) . . ?
Ba2 O2 Ba1 104.58(9) . . ?
C8 O3 Ba1 148.5(3) . 1_565 ?
C8 O3 Ba1 94.1(2) . 2_776 ?
Ba1 O3 Ba1 100.97(9) 1_565 2_776 ?
C8 O4 Ba2 151.6(3) . 2_776 ?
C8 O4 Ba1 94.6(2) . 2_776 ?
Ba2 O4 Ba1 105.05(9) 2_776 2_776 ?
Ba3 O1W H1WA 122.0 . . ?
Ba3 O1W H1WB 122.6 . . ?
H1WA O1W H1WB 108.3 . . ?
Ba3 O2W H2WA 108.4 . . ?
Ba3 O2W H2WB 108.4 . . ?
H2WA O2W H2WB 108.3 . . ?
Ba3 O3W Ba2 120.27(10) 2_765 . ?
Ba3 O3W H3WA 106.9 2_765 . ?
Ba2 O3W H3WA 106.9 . . ?
Ba3 O3W H3WB 106.9 2_765 . ?
Ba2 O3W H3WB 106.9 . . ?
H3WA O3W H3WB 108.4 . . ?
Ba2 O4W H4WA 108.6 . . ?
Ba2 O4W H4WB 108.5 . . ?
H4WA O4W H4WB 108.3 . . ?
H5WA O5W H5WB 108.3 . . ?
H6WA O6W H6WB 108.3 . . ?
H6WC O6WA H6WD 108.3 . . ?
C5 N1 C3 107.0(3) . . ?
C5 N1 C2 126.0(4) . . ?
C3 N1 C2 126.9(3) . . ?
C5 N2 C4 104.7(3) . . ?
C5 N2 Ba3 135.1(3) . . ?
C4 N2 Ba3 119.6(2) . . ?
C6 N3 N4 105.3(3) . . ?
C6 N3 Ba3 138.2(3) . 2_665 ?
N4 N3 Ba3 116.3(2) . 2_665 ?
N5 N4 N3 108.9(3) . . ?
N5 N4 Ba2 112.7(2) . 1_455 ?
N3 N4 Ba2 129.6(3) . 1_455 ?
N4 N5 N6 109.7(3) . . ?
N4 N5 Ba1 125.1(3) . 1_455 ?
N6 N5 Ba1 123.6(2) . 1_455 ?
C6 N6 N5 104.7(3) . . ?
C6 N6 Ba1 130.1(3) . 2_666 ?
N5 N6 Ba1 111.7(2) . 2_666 ?
C7 N7 N8 104.8(3) . . ?
C7 N7 Ba3 119.0(3) . . ?
N8 N7 Ba3 136.2(2) . . ?
N9 N8 N7 109.3(3) . . ?
N8 N9 N10 109.4(3) . . ?
N8 N9 Ba3 110.6(2) . 1_455 ?
N10 N9 Ba3 139.9(3) . 1_455 ?
C7 N10 N9 104.9(3) . . ?
C12 N11 C10 106.8(3) . . ?
C12 N11 C9 125.1(3) . . ?
C10 N11 C9 127.0(3) . . ?
C12 N12 C11 104.9(3) . . ?
C12 N12 Ba2 134.7(3) . . ?
C11 N12 Ba2 120.4(3) . . ?
C13 N13 N14 104.8(3) . . ?
C13 N13 Ba2 128.2(2) . 2_776 ?
N14 N13 Ba2 126.9(3) . 2_776 ?
N15 N14 N13 109.8(3) . . ?
N15 N14 Ba3 121.6(3) . 1_566 ?
N13 N14 Ba3 128.2(3) . 1_566 ?
N14 N15 N16 108.7(3) . . ?
C13 N16 N15 105.0(3) . . ?
C13 N16 Ba2 127.5(3) . 2_676 ?
N15 N16 Ba2 114.4(2) . 2_676 ?
C14 N17 N18 104.7(3) . . ?
N19 N18 N17 109.4(4) . . ?
N18 N19 N20 109.5(3) . . ?
N18 N19 Ba1 131.2(3) . . ?
N20 N19 Ba1 109.3(2) . . ?
C14 N20 N19 104.3(3) . . ?
C14 N20 Ba2 115.1(3) . . ?
N19 N20 Ba2 132.9(2) . . ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 121.0(3) . . ?
O2 C1 C2 114.3(3) . . ?
O1 C1 Ba1 68.3(2) . . ?
O2 C1 Ba1 61.8(2) . . ?
C2 C1 Ba1 153.3(3) . . ?
N1 C2 C1 116.1(3) . . ?
N1 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 N1 105.2(3) . . ?
C4 C3 C6 132.9(4) . . ?
N1 C3 C6 121.9(3) . . ?
C3 C4 N2 110.5(3) . . ?
C3 C4 C7 129.6(4) . . ?
N2 C4 C7 119.8(3) . . ?
N2 C5 N1 112.6(4) . . ?
N2 C5 H5 123.7 . . ?
N1 C5 H5 123.7 . . ?
N3 C6 N6 111.4(3) . . ?
N3 C6 C3 125.0(4) . . ?
N6 C6 C3 123.6(3) . . ?
N10 C7 N7 111.5(4) . . ?
N10 C7 C4 126.7(4) . . ?
N7 C7 C4 121.8(4) . . ?
O4 C8 O3 124.5(4) . . ?
O4 C8 C9 119.9(3) . . ?
O3 C8 C9 115.6(4) . . ?
O4 C8 Ba1 62.7(2) . 2_776 ?
O3 C8 Ba1 62.8(2) . 2_776 ?
C9 C8 Ba1 168.9(3) . 2_776 ?
N11 C9 C8 115.3(3) . . ?
N11 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
N11 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 N11 105.5(3) . . ?
C11 C10 C13 131.2(4) . . ?
N11 C10 C13 123.2(3) . . ?
C10 C11 N12 110.1(4) . . ?
C10 C11 C14 129.6(4) . . ?
N12 C11 C14 120.2(4) . . ?
N12 C12 N11 112.6(4) . . ?
N12 C12 H12 123.7 . . ?
N11 C12 H12 123.7 . . ?
N13 C13 N16 111.6(3) . . ?
N13 C13 C10 123.6(4) . . ?
N16 C13 C10 124.7(3) . . ?
N17 C14 N20 112.1(4) . . ?
N17 C14 C11 126.8(4) . . ?
N20 C14 C11 121.2(4) . . ?

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
C6 N3 N4 N5 -0.3(5) . . . . ?
Ba3 N3 N4 N5 175.8(2) 2_665 . . . ?
C6 N3 N4 Ba2 144.1(3) . . . 1_455 ?
Ba3 N3 N4 Ba2 -39.8(4) 2_665 . . 1_455 ?
N3 N4 N5 N6 0.4(5) . . . . ?
Ba2 N4 N5 N6 -150.4(2) 1_455 . . . ?
N3 N4 N5 Ba1 166.2(2) . . . 1_455 ?
Ba2 N4 N5 Ba1 15.4(4) 1_455 . . 1_455 ?
N4 N5 N6 C6 -0.4(4) . . . . ?
Ba1 N5 N6 C6 -166.5(2) 1_455 . . . ?
N4 N5 N6 Ba1 144.8(3) . . . 2_666 ?
Ba1 N5 N6 Ba1 -21.3(3) 1_455 . . 2_666 ?
C7 N7 N8 N9 -0.4(5) . . . . ?
Ba3 N7 N8 N9 178.8(3) . . . . ?
N7 N8 N9 N10 0.2(5) . . . . ?
N7 N8 N9 Ba3 178.0(3) . . . 1_455 ?
N8 N9 N10 C7 0.2(5) . . . . ?
Ba3 N9 N10 C7 -176.6(3) 1_455 . . . ?
C13 N13 N14 N15 0.1(5) . . . . ?
Ba2 N13 N14 N15 -175.1(3) 2_776 . . . ?
C13 N13 N14 Ba3 -172.1(3) . . . 1_566 ?
Ba2 N13 N14 Ba3 12.7(5) 2_776 . . 1_566 ?
N13 N14 N15 N16 0.0(5) . . . . ?
Ba3 N14 N15 N16 172.8(2) 1_566 . . . ?
N14 N15 N16 C13 -0.1(4) . . . . ?
N14 N15 N16 Ba2 -144.7(3) . . . 2_676 ?
C14 N17 N18 N19 -0.1(5) . . . . ?
N17 N18 N19 N20 0.0(5) . . . . ?
N17 N18 N19 Ba1 140.8(3) . . . . ?
N18 N19 N20 C14 0.2(5) . . . . ?
Ba1 N19 N20 C14 -149.6(3) . . . . ?
N18 N19 N20 Ba2 146.9(3) . . . . ?
Ba1 N19 N20 Ba2 -3.0(4) . . . . ?
Ba1 O1 C1 O2 89.8(6) 2_666 . . . ?
Ba1 O1 C1 O2 -26.8(4) . . . . ?
Ba1 O1 C1 C2 -91.5(5) 2_666 . . . ?
Ba1 O1 C1 C2 151.9(3) . . . . ?
Ba1 O1 C1 Ba1 116.6(4) 2_666 . . . ?
Ba2 O2 C1 O1 151.7(3) . . . . ?
Ba1 O2 C1 O1 28.4(4) . . . . ?
Ba2 O2 C1 C2 -27.1(6) . . . . ?
Ba1 O2 C1 C2 -150.4(3) . . . . ?
Ba2 O2 C1 Ba1 123.3(4) . . . . ?
C5 N1 C2 C1 -103.1(5) . . . . ?
C3 N1 C2 C1 81.1(5) . . . . ?
O1 C1 C2 N1 -3.9(6) . . . . ?
O2 C1 C2 N1 175.0(3) . . . . ?
Ba1 C1 C2 N1 99.7(6) . . . . ?
C5 N1 C3 C4 -0.3(4) . . . . ?
C2 N1 C3 C4 176.1(4) . . . . ?
C5 N1 C3 C6 178.7(4) . . . . ?
C2 N1 C3 C6 -4.9(6) . . . . ?
N1 C3 C4 N2 0.5(5) . . . . ?
C6 C3 C4 N2 -178.3(4) . . . . ?
N1 C3 C4 C7 -175.4(4) . . . . ?
C6 C3 C4 C7 5.8(8) . . . . ?
C5 N2 C4 C3 -0.5(5) . . . . ?
Ba3 N2 C4 C3 171.9(3) . . . . ?
C5 N2 C4 C7 175.8(4) . . . . ?
Ba3 N2 C4 C7 -11.8(5) . . . . ?
C4 N2 C5 N1 0.3(5) . . . . ?
Ba3 N2 C5 N1 -170.3(3) . . . . ?
C3 N1 C5 N2 0.0(5) . . . . ?
C2 N1 C5 N2 -176.5(4) . . . . ?
N4 N3 C6 N6 0.0(5) . . . . ?
Ba3 N3 C6 N6 -174.8(3) 2_665 . . . ?
N4 N3 C6 C3 -179.4(4) . . . . ?
Ba3 N3 C6 C3 5.8(7) 2_665 . . . ?
N5 N6 C6 N3 0.2(5) . . . . ?
Ba1 N6 C6 N3 -135.8(3) 2_666 . . . ?
N5 N6 C6 C3 179.7(3) . . . . ?
Ba1 N6 C6 C3 43.6(5) 2_666 . . . ?
C4 C3 C6 N3 -103.5(6) . . . . ?
N1 C3 C6 N3 77.8(5) . . . . ?
C4 C3 C6 N6 77.1(6) . . . . ?
N1 C3 C6 N6 -101.5(5) . . . . ?
N9 N10 C7 N7 -0.5(5) . . . . ?
N9 N10 C7 C4 178.1(4) . . . . ?
N8 N7 C7 N10 0.6(5) . . . . ?
Ba3 N7 C7 N10 -178.9(3) . . . . ?
N8 N7 C7 C4 -178.1(4) . . . . ?
Ba3 N7 C7 C4 2.4(5) . . . . ?
C3 C4 C7 N10 3.3(7) . . . . ?
N2 C4 C7 N10 -172.2(4) . . . . ?
C3 C4 C7 N7 -178.2(4) . . . . ?
N2 C4 C7 N7 6.3(6) . . . . ?
Ba2 O4 C8 O3 122.4(5) 2_776 . . . ?
Ba1 O4 C8 O3 -11.7(4) 2_776 . . . ?
Ba2 O4 C8 C9 -58.2(7) 2_776 . . . ?
Ba1 O4 C8 C9 167.7(3) 2_776 . . . ?
Ba2 O4 C8 Ba1 134.1(5) 2_776 . . 2_776 ?
Ba1 O3 C8 O4 -107.2(5) 1_565 . . . ?
Ba1 O3 C8 O4 11.7(4) 2_776 . . . ?
Ba1 O3 C8 C9 73.3(6) 1_565 . . . ?
Ba1 O3 C8 C9 -167.8(3) 2_776 . . . ?
Ba1 O3 C8 Ba1 -118.9(5) 1_565 . . 2_776 ?
C12 N11 C9 C8 -93.3(5) . . . . ?
C10 N11 C9 C8 99.9(5) . . . . ?
O4 C8 C9 N11 -16.5(5) . . . . ?
O3 C8 C9 N11 163.0(3) . . . . ?
Ba1 C8 C9 N11 84.0(14) 2_776 . . . ?
C12 N11 C10 C11 -0.3(5) . . . . ?
C9 N11 C10 C11 168.4(4) . . . . ?
C12 N11 C10 C13 177.1(4) . . . . ?
C9 N11 C10 C13 -14.2(6) . . . . ?
N11 C10 C11 N12 0.6(5) . . . . ?
C13 C10 C11 N12 -176.5(4) . . . . ?
N11 C10 C11 C14 -176.6(4) . . . . ?
C13 C10 C11 C14 6.2(8) . . . . ?
C12 N12 C11 C10 -0.7(5) . . . . ?
Ba2 N12 C11 C10 -179.9(3) . . . . ?
C12 N12 C11 C14 176.9(4) . . . . ?
Ba2 N12 C11 C14 -2.3(5) . . . . ?
C11 N12 C12 N11 0.4(5) . . . . ?
Ba2 N12 C12 N11 179.5(3) . . . . ?
C10 N11 C12 N12 -0.1(5) . . . . ?
C9 N11 C12 N12 -169.1(4) . . . . ?
N14 N13 C13 N16 -0.2(5) . . . . ?
Ba2 N13 C13 N16 175.0(3) 2_776 . . . ?
N14 N13 C13 C10 -177.1(4) . . . . ?
Ba2 N13 C13 C10 -2.0(6) 2_776 . . . ?
N15 N16 C13 N13 0.2(5) . . . . ?
Ba2 N16 C13 N13 138.5(3) 2_676 . . . ?
N15 N16 C13 C10 177.1(4) . . . . ?
Ba2 N16 C13 C10 -44.6(5) 2_676 . . . ?
C11 C10 C13 N13 104.8(5) . . . . ?
N11 C10 C13 N13 -71.9(6) . . . . ?
C11 C10 C13 N16 -71.8(6) . . . . ?
N11 C10 C13 N16 111.5(5) . . . . ?
N18 N17 C14 N20 0.3(5) . . . . ?
N18 N17 C14 C11 179.8(4) . . . . ?
N19 N20 C14 N17 -0.3(5) . . . . ?
Ba2 N20 C14 N17 -153.9(3) . . . . ?
N19 N20 C14 C11 -179.8(4) . . . . ?
Ba2 N20 C14 C11 26.6(5) . . . . ?
C10 C11 C14 N17 -20.1(8) . . . . ?
N12 C11 C14 N17 162.9(4) . . . . ?
C10 C11 C14 N20 159.4(4) . . . . ?
N12 C11 C14 N20 -17.6(6) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.135



