# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_m5664_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2072307'
loop_
_audit_author_name
_audit_author_address
NUC
;North University of China
China
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.17(C522 H198 Ba18 N18 O234 Zn18), 2(C2 H7 N), (C3 H7 N O), 5(H2 O)'
_chemical_formula_sum            'C108 H132 Ba3 N12 O57 Zn3'
_chemical_formula_weight         3118.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   48.0460(9)
_cell_length_b                   48.0460(9)
_cell_length_c                   13.4689(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     26926.3(11)
_cell_formula_units_Z            6.000001
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.255
_cell_measurement_theta_min      3.186
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    6.085
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1463 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.5428. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             9468
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57889
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.554
_diffrn_reflns_theta_min         3.186
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4262
_reflns_number_total             5727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.000011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O8) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C19(0.5) O8(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C13(H13), C15(H15), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.23687(2) 0.47374(2) 0.61361(2) 0.05736(16) Uani 1 2 d S T P . .
Zn1 Zn 0.21667(2) 0.43334(2) 0.33770(6) 0.0640(3) Uani 1 2 d S T P . .
O7 O 0.46217(6) 0.53783(6) 0.1174(3) 0.0780(16) Uani 1 2 d S T P . .
O5 O 0.54239(6) 0.45761(6) 0.2560(4) 0.0848(18) Uani 1 2 d S T P . .
O1 O 0.26369(11) 0.45894(11) 0.3302(3) 0.0807(11) Uani 1 1 d . . . . .
N1 N 0.43435(8) 0.56565(8) 0.3950(5) 0.080(2) Uani 1 2 d S T P . .
O2 O 0.26779(11) 0.46919(13) 0.4906(3) 0.0879(13) Uani 1 1 d . . . . .
O4 O 0.40815(13) 0.52818(13) 0.5953(3) 0.0916(14) Uani 1 1 d . . . . .
O3 O 0.38056(13) 0.55143(15) 0.6190(4) 0.1065(17) Uani 1 1 d . U . . .
O1W O 0.26360(8) 0.52721(16) 0.5432(5) 0.109(3) Uani 1 2 d S T P . .
C1 C 0.41747(13) 0.53254(14) 0.3789(3) 0.0628(12) Uani 1 1 d . . . . .
C2 C 0.43343(14) 0.51744(14) 0.3471(3) 0.0656(13) Uani 1 1 d . . . . .
H2 H 0.422191 0.495417 0.335459 0.079 Uiso 1 1 calc R . . . .
C3 C 0.33461(14) 0.50298(15) 0.4811(3) 0.0698(13) Uani 1 1 d . . . . .
H3 H 0.324921 0.504438 0.539160 0.084 Uiso 1 1 calc R . . . .
O6 O 0.53311(7) 0.46689(7) 0.1017(4) 0.0877(17) Uani 1 2 d S TU P . .
C4 C 0.31547(15) 0.48626(15) 0.4012(3) 0.0726(14) Uani 1 1 d . . . . .
C5 C 0.51431(9) 0.48569(9) 0.2316(5) 0.072(2) Uani 1 2 d S T P . .
C6 C 0.46560(8) 0.53440(8) 0.3325(4) 0.0627(18) Uani 1 2 d S T P . .
C7 C 0.36737(15) 0.51743(15) 0.4774(3) 0.0704(14) Uani 1 1 d . . . . .
C8 C 0.33008(17) 0.48428(17) 0.3144(4) 0.0854(18) Uani 1 1 d . . . . .
H8 H 0.317576 0.473041 0.260005 0.102 Uiso 1 1 calc R . . . .
C9 C 0.48244(8) 0.51756(8) 0.2958(5) 0.069(2) Uani 1 2 d S T P . .
C10 C 0.38235(14) 0.51587(15) 0.3908(3) 0.0678(13) Uani 1 1 d . . . . .
C11 C 0.27962(15) 0.47052(14) 0.4078(4) 0.0710(14) Uani 1 1 d . . . . .
C12 C 0.38662(14) 0.53343(15) 0.5692(3) 0.0671(13) Uani 1 1 d . . . . .
C13 C 0.36309(17) 0.49897(19) 0.3090(4) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.372741 0.497683 0.250684 0.108 Uiso 1 1 calc R . . . .
C14 C 0.53170(8) 0.46830(8) 0.1941(5) 0.071(2) Uani 1 2 d S T P . .
C15 C 0.51112(12) 0.48888(12) 0.3277(8) 0.109(3) Uani 1 2 d S TU P . .
H15 H 0.519425 0.480575 0.373868 0.131 Uiso 1 2 calc RS T P . .
C16 C 0.48622(11) 0.51378(11) 0.2014(7) 0.106(3) Uani 1 2 d S TU P . .
C17 C 0.50229(11) 0.49771(11) 0.1702(7) 0.107(3) Uani 1 2 d S TU P . .
H17 H 0.504433 0.495567 0.102436 0.129 Uiso 1 2 calc RS T P . .
C18 C 0.49483(13) 0.50517(13) 0.3596(8) 0.112(3) Uani 1 2 d S TU P . .
H18 H 0.492684 0.507316 0.427359 0.135 Uiso 1 2 calc RS T P . .
C19 C 0.4573(3) 0.5101(3) 0.1285(6) 0.073(3) Uani 0.5 1 d . . . . .
O8 O 0.4368(3) 0.4864(3) 0.0778(10) 0.132(4) Uani 0.5 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O5 2.338(5) 8 ?
Ba1 O2 2.307(4) 23 ?
Ba1 O2 2.307(4) . ?
Ba1 O4 2.422(4) 12_556 ?
Ba1 O4 2.422(4) 26_456 ?
Ba1 O3 2.473(4) 12_556 ?
Ba1 O3 2.473(4) 26_456 ?
Ba1 O1W 2.419(6) . ?
Ba1 C12 2.806(5) 26_456 ?
Ba1 C12 2.805(5) 12_556 ?
Ba1 C14 3.407(7) 8 ?
Zn1 O7 1.928(5) 26_455 ?
Zn1 O1 1.962(4) 23 ?
Zn1 O1 1.962(5) . ?
Zn1 O6 1.923(5) 8 ?
O7 C19 1.242(13) . ?
O7 C19 1.242(13) 22_665 ?
O5 C14 1.219(9) . ?
O1 C11 1.250(7) . ?
N1 C1 1.395(6) . ?
N1 C1 1.395(6) 22_665 ?
O2 C11 1.239(7) . ?
O4 C12 1.232(7) . ?
O3 C12 1.238(7) . ?
C1 C2 1.361(7) . ?
C1 C10 1.471(8) . ?
C2 H2 0.9300 . ?
C2 C6 1.354(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C3 C7 1.367(8) . ?
O6 C14 1.250(9) . ?
C4 C8 1.392(7) . ?
C4 C11 1.498(8) . ?
C5 C14 1.533(9) . ?
C5 C15 1.321(12) . ?
C5 C17 1.298(11) . ?
C6 C9 1.485(9) . ?
C7 C10 1.392(7) . ?
C7 C12 1.505(7) . ?
C8 H8 0.9300 . ?
C8 C13 1.378(9) . ?
C9 C16 1.310(12) . ?
C9 C18 1.342(13) . ?
C10 C13 1.406(8) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C18 1.422(14) . ?
C16 C17 1.402(13) . ?
C16 C19 1.638(11) . ?
C16 C19 1.638(11) 22_665 ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C19 1.57(3) 22_665 ?
C19 O8 1.268(16) . ?

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 O4 75.54(13) 8 12_556 ?
O5 Ba1 O4 75.53(13) 8 26_456 ?
O5 Ba1 O3 125.75(14) 8 12_556 ?
O5 Ba1 O3 125.74(14) 8 26_456 ?
O5 Ba1 O1W 148.9(2) 8 . ?
O5 Ba1 C12 101.25(14) 8 26_456 ?
O5 Ba1 C12 101.26(14) 8 12_556 ?
O5 Ba1 C14 11.88(17) 8 8 ?
O2 Ba1 O5 79.54(15) . 8 ?
O2 Ba1 O5 79.53(15) 23 8 ?
O2 Ba1 O2 87.5(2) 23 . ?
O2 Ba1 O4 91.80(19) 23 26_456 ?
O2 Ba1 O4 154.76(16) 23 12_556 ?
O2 Ba1 O4 91.81(19) . 12_556 ?
O2 Ba1 O4 154.76(16) . 26_456 ?
O2 Ba1 O3 88.82(19) . 12_556 ?
O2 Ba1 O3 153.20(17) 23 12_556 ?
O2 Ba1 O3 153.20(17) . 26_456 ?
O2 Ba1 O3 88.81(19) 23 26_456 ?
O2 Ba1 O1W 78.11(17) . . ?
O2 Ba1 O1W 78.10(17) 23 . ?
O2 Ba1 C12 179.12(19) . 26_456 ?
O2 Ba1 C12 179.12(17) 23 12_556 ?
O2 Ba1 C12 93.06(17) . 12_556 ?
O2 Ba1 C12 93.06(17) 23 26_456 ?
O2 Ba1 C14 71.23(15) 23 8 ?
O2 Ba1 C14 71.23(15) . 8 ?
O4 Ba1 O4 78.3(3) 12_556 26_456 ?
O4 Ba1 O3 102.53(18) 12_556 26_456 ?
O4 Ba1 O3 51.88(15) 12_556 12_556 ?
O4 Ba1 O3 102.53(18) 26_456 12_556 ?
O4 Ba1 O3 51.87(15) 26_456 26_456 ?
O4 Ba1 C12 25.96(14) 12_556 12_556 ?
O4 Ba1 C12 88.03(17) 12_556 26_456 ?
O4 Ba1 C12 25.96(14) 26_456 26_456 ?
O4 Ba1 C12 88.03(17) 26_456 12_556 ?
O4 Ba1 C14 84.65(13) 12_556 8 ?
O4 Ba1 C14 84.64(13) 26_456 8 ?
O3 Ba1 O3 82.7(3) 12_556 26_456 ?
O3 Ba1 C12 90.40(19) 12_556 26_456 ?
O3 Ba1 C12 26.18(15) 12_556 12_556 ?
O3 Ba1 C12 26.17(15) 26_456 26_456 ?
O3 Ba1 C12 90.40(19) 26_456 12_556 ?
O3 Ba1 C14 131.97(15) 26_456 8 ?
O3 Ba1 C14 131.98(15) 12_556 8 ?
O1W Ba1 O4 126.39(15) . 26_456 ?
O1W Ba1 O4 126.40(15) . 12_556 ?
O1W Ba1 O3 75.16(16) . 12_556 ?
O1W Ba1 O3 75.16(16) . 26_456 ?
O1W Ba1 C12 101.31(16) . 12_556 ?
O1W Ba1 C12 101.31(15) . 26_456 ?
O1W Ba1 C14 137.0(2) . 8 ?
C12 Ba1 C12 86.4(2) 12_556 26_456 ?
C12 Ba1 C14 109.60(14) 26_456 8 ?
C12 Ba1 C14 109.61(14) 12_556 8 ?
O7 Zn1 O1 103.95(14) 26_455 23 ?
O7 Zn1 O1 103.97(14) 26_455 . ?
O1 Zn1 O1 113.9(3) 23 . ?
O6 Zn1 O7 101.3(2) 8 26_455 ?
O6 Zn1 O1 115.61(14) 8 23 ?
O6 Zn1 O1 115.61(14) 8 . ?
C19 O7 Zn1 120.3(5) 22_665 27 ?
C19 O7 Zn1 120.3(5) . 27 ?
C19 O7 C19 78.4(11) 22_665 . ?
C14 O5 Ba1 144.9(5) . 15_554 ?
C11 O1 Zn1 119.5(4) . . ?
C1 N1 C1 118.8(6) . 22_665 ?
C11 O2 Ba1 160.4(5) . . ?
C12 O4 Ba1 94.6(3) . 27_556 ?
C12 O3 Ba1 92.1(4) . 27_556 ?
N1 C1 C10 117.3(5) . . ?
C2 C1 N1 119.7(6) . . ?
C2 C1 C10 122.9(5) . . ?
C1 C2 H2 119.9 . . ?
C6 C2 C1 120.2(6) . . ?
C6 C2 H2 119.9 . . ?
C4 C3 H3 119.0 . . ?
C7 C3 H3 119.0 . . ?
C7 C3 C4 121.9(5) . . ?
C14 O6 Zn1 138.4(5) . 15_554 ?
C3 C4 C8 118.8(6) . . ?
C3 C4 C11 120.7(5) . . ?
C8 C4 C11 120.5(5) . . ?
C15 C5 C14 120.8(7) . . ?
C17 C5 C14 121.2(7) . . ?
C17 C5 C15 118.0(8) . . ?
C2 C6 C2 121.3(6) 22_665 . ?
C2 C6 C9 119.3(3) . . ?
C2 C6 C9 119.3(3) 22_665 . ?
C3 C7 C10 119.9(5) . . ?
C3 C7 C12 119.1(4) . . ?
C10 C7 C12 120.9(5) . . ?
C4 C8 H8 120.0 . . ?
C13 C8 C4 120.0(5) . . ?
C13 C8 H8 120.0 . . ?
C16 C9 C6 123.3(7) . . ?
C16 C9 C18 115.9(8) . . ?
C18 C9 C6 120.8(7) . . ?
C7 C10 C1 123.0(5) . . ?
C7 C10 C13 118.6(5) . . ?
C13 C10 C1 118.3(4) . . ?
O1 C11 C4 118.0(5) . . ?
O2 C11 O1 124.6(6) . . ?
O2 C11 C4 117.5(5) . . ?
O4 C12 Ba1 59.4(3) . 27_556 ?
O4 C12 O3 120.2(5) . . ?
O4 C12 C7 119.6(5) . . ?
O3 C12 Ba1 61.8(3) . 27_556 ?
O3 C12 C7 120.2(5) . . ?
C7 C12 Ba1 171.0(4) . 27_556 ?
C8 C13 C10 120.7(5) . . ?
C8 C13 H13 119.6 . . ?
C10 C13 H13 119.6 . . ?
O5 C14 Ba1 23.3(3) . 15_554 ?
O5 C14 O6 127.8(7) . . ?
O5 C14 C5 117.6(6) . . ?
O6 C14 Ba1 104.6(5) . 15_554 ?
O6 C14 C5 114.6(6) . . ?
C5 C14 Ba1 140.9(4) . 15_554 ?
C5 C15 H15 120.4 . . ?
C5 C15 C18 119.2(9) . . ?
C18 C15 H15 120.4 . . ?
C9 C16 C17 121.3(8) . . ?
C9 C16 C19 115.3(7) . . ?
C9 C16 C19 115.3(7) . 22_665 ?
C17 C16 C19 115.6(8) . . ?
C17 C16 C19 115.6(8) . 22_665 ?
C19 C16 C19 57.3(10) . 22_665 ?
C5 C17 C16 123.0(9) . . ?
C5 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C9 C18 C15 122.6(9) . . ?
C9 C18 H18 118.7 . . ?
C15 C18 H18 118.7 . . ?
O7 C19 C16 105.1(8) . . ?
O7 C19 C19 50.8(6) . 22_665 ?
O7 C19 O8 123.1(9) . . ?
C19 C19 C16 61.4(5) 22_665 . ?
O8 C19 C16 130.9(11) . . ?
O8 C19 C19 146.7(9) . 22_665 ?

_smtbx_masks_special_details     ?
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 0.000 0.000 -0.875 1933.5 515.9 ?
2 0.000 0.333 -0.621 1789.3 489.6 ?
3 0.000 0.667 -0.374 1789.3 515.5 ?
4 0.333 0.667 -0.666 1933.5 515.9 ?
5 0.333 0.333 -0.602 1789.3 515.5 ?
6 0.333 1.000 -0.551 1789.3 489.6 ?
7 0.667 0.333 -1.000 1933.5 515.9 ?
8 0.667 0.667 -0.884 1789.3 489.6 ?
9 0.667 1.000 -0.936 1789.3 515.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
