# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1(Zn)
_database_code_depnum_ccdc_archive 'CCDC 1899982'
loop_
_audit_author_name
_audit_author_address
'Wenquan Tong'
; Northwest University
China
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.06(C448 H288 N64 O288 Zn48), H2 O'
_chemical_formula_sum            'C28 H20 N4 O19 Zn3'
_chemical_formula_weight         912.59
_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 0.0033 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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   19.640(2)
_cell_length_b                   22.990(3)
_cell_length_c                   29.085(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13133(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             7328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17158
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.533
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2619
_reflns_number_total             3234
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+211.9108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.5) H2WA(0.5) H2WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.30971(3) 0.97735(2) 0.10258(2) 0.0282(2) Uani 1 1 d . . . . .
Zn2 Zn -0.10055(5) 1.125000 0.125000 0.0275(2) Uani 1 2 d S T P . .
O1 O 0.2268(2) 0.95581(17) 0.14171(14) 0.0404(9) Uani 1 1 d . . . . .
O1W O 0.3992(2) 0.95748(19) 0.07329(15) 0.0486(11) Uani 1 1 d . . . . .
H1WA H 0.391644 0.930000 0.048952 0.073 Uiso 1 1 d R . . . .
H1WB H 0.429044 0.940740 0.095802 0.073 Uiso 1 1 d R . . . .
O2 O 0.2829(2) 0.88030(19) 0.11766(15) 0.0478(10) Uani 1 1 d . . . . .
O3 O 0.1890(3) 0.6824(2) 0.1669(3) 0.085(2) Uani 1 1 d . . . . .
O4 O 0.1141(3) 0.6811(2) 0.2263(3) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.079017 0.667161 0.215653 0.138 Uiso 1 1 calc GR . . . .
O5 O 0.1027(2) 0.91355(17) 0.32559(14) 0.0459(11) Uani 1 1 d . . . . .
O6 O 0.1365(2) 1.00523(19) 0.33671(14) 0.0506(12) Uani 1 1 d . . . . .
O7 O -0.04835(18) 1.06537(15) 0.15793(12) 0.0305(8) Uani 1 1 d . . . . .
O8 O 0.0056(3) 1.13522(17) 0.19593(17) 0.0603(14) Uani 1 1 d . . . . .
N1 N 0.0334(2) 0.95126(18) 0.24396(14) 0.0308(10) Uani 1 1 d . . . . .
N2 N 0.0028(2) 0.98324(18) 0.21126(14) 0.0308(9) Uani 1 1 d . . . . .
C1 C 0.2349(3) 0.9016(2) 0.14046(19) 0.0346(12) Uani 1 1 d . . . . .
C2 C 0.1851(3) 0.8653(2) 0.1670(2) 0.0358(13) Uani 1 1 d . . . . .
C3 C 0.1890(3) 0.8047(2) 0.1675(2) 0.0451(15) Uani 1 1 d . . . . .
H3 H 0.222920 0.785873 0.150847 0.054 Uiso 1 1 calc R . . . .
C4 C 0.1426(3) 0.7723(3) 0.1926(3) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.0920(3) 0.7995(2) 0.2170(3) 0.0488(17) Uani 1 1 d . . . . .
H5 H 0.061153 0.777657 0.233990 0.059 Uiso 1 1 calc R . . . .
C6 C 0.0866(3) 0.8603(2) 0.2162(2) 0.0342(12) Uani 1 1 d . . . . .
C7 C 0.1340(3) 0.8919(2) 0.19158(18) 0.0334(12) Uani 1 1 d . . . . .
H7 H 0.131297 0.932305 0.191634 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1491(4) 0.7072(3) 0.1927(4) 0.086(3) Uani 1 1 d . . . . .
C9 C 0.0283(3) 0.8880(2) 0.24176(19) 0.0350(12) Uani 1 1 d . . . . .
H9A H -0.014086 0.877566 0.226734 0.042 Uiso 1 1 calc R . . . .
H9B H 0.026926 0.872581 0.272790 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1073(3) 0.9666(2) 0.31525(17) 0.0303(11) Uani 1 1 d . . . . .
C11 C 0.0706(3) 0.9863(2) 0.27263(17) 0.0300(11) Uani 1 1 d . . . . .
C12 C 0.0634(3) 1.0426(2) 0.25796(17) 0.0322(11) Uani 1 1 d . . . . .
H12 H 0.082601 1.075992 0.270554 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0206(3) 1.0384(2) 0.21973(17) 0.0308(11) Uani 1 1 d . . . . .
C14 C -0.0078(3) 1.0844(2) 0.18994(19) 0.0361(12) Uani 1 1 d . . . . .
O2W O 0.0407(7) 1.2183(4) 0.1844(3) 0.071(3) Uani 0.5 1 d . . . . .
H2WA H 0.012057 1.243187 0.194081 0.107 Uiso 0.5 1 d R . . . .
H2WB H 0.016807 1.193577 0.169841 0.107 Uiso 0.5 1 d R . . . .


_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
Zn1 O1 2.047(4) . ?
Zn1 O1W 2.006(4) . ?
Zn1 O2 2.334(5) . ?
Zn1 O6 2.096(4) 25_575 ?
Zn1 O7 2.059(3) 11_454 ?
Zn1 N2 2.230(4) 11_454 ?
Zn1 C1 2.532(6) . ?
Zn2 O5 1.921(4) 27_575 ?
Zn2 O5 1.921(4) 26_565 ?
Zn2 O7 1.962(3) 8_564 ?
Zn2 O7 1.962(3) . ?
O1 C1 1.257(7) . ?
O2 C1 1.252(7) . ?
O3 C8 1.226(11) . ?
O4 C8 1.335(11) . ?
O5 C10 1.258(7) . ?
O6 C10 1.229(7) . ?
O7 C14 1.300(6) . ?
O8 C14 1.211(7) . ?
N1 N2 1.344(6) . ?
N1 C9 1.459(6) . ?
N1 C11 1.371(6) . ?
N2 C13 1.338(6) . ?
C1 C2 1.498(8) . ?
C2 C3 1.397(7) . ?
C2 C7 1.377(8) . ?
C3 C4 1.386(9) . ?
C4 C5 1.372(10) . ?
C4 C8 1.502(9) . ?
C5 C6 1.400(8) . ?
C6 C7 1.381(8) . ?
C6 C9 1.507(8) . ?
C10 C11 1.503(7) . ?
C11 C12 1.371(7) . ?
C12 C13 1.397(7) . ?
C13 C14 1.477(7) . ?

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
O1 Zn1 O2 58.99(15) . . ?
O1 Zn1 O6 88.75(17) . 25_575 ?
O1 Zn1 O7 103.55(15) . 11_454 ?
O1 Zn1 N2 92.30(16) . 11_454 ?
O1 Zn1 C1 29.52(17) . . ?
O1W Zn1 O1 151.38(17) . . ?
O1W Zn1 O2 93.44(17) . . ?
O1W Zn1 O6 87.71(19) . 25_575 ?
O1W Zn1 O7 104.81(17) . 11_454 ?
O1W Zn1 N2 98.19(17) . 11_454 ?
O1W Zn1 C1 122.48(18) . . ?
O2 Zn1 C1 29.48(16) . . ?
O6 Zn1 O2 97.93(16) 25_575 . ?
O6 Zn1 N2 165.27(17) 25_575 11_454 ?
O6 Zn1 C1 93.28(17) 25_575 . ?
O7 Zn1 O2 160.57(15) 11_454 . ?
O7 Zn1 O6 89.53(15) 11_454 25_575 ?
O7 Zn1 N2 75.94(14) 11_454 11_454 ?
O7 Zn1 C1 132.69(17) 11_454 . ?
N2 Zn1 O2 95.18(15) 11_454 . ?
N2 Zn1 C1 94.86(16) 11_454 . ?
O5 Zn2 O5 123.0(3) 27_575 26_565 ?
O5 Zn2 O7 101.93(17) 26_565 . ?
O5 Zn2 O7 106.99(15) 27_575 . ?
O5 Zn2 O7 101.93(17) 27_575 8_564 ?
O5 Zn2 O7 106.99(15) 26_565 8_564 ?
O7 Zn2 O7 117.0(2) 8_564 . ?
C1 O1 Zn1 97.1(4) . . ?
C1 O2 Zn1 84.0(3) . . ?
C10 O5 Zn2 126.3(4) . 22_655 ?
C10 O6 Zn1 143.3(4) . 25_575 ?
Zn2 O7 Zn1 123.91(16) . 11_454 ?
C14 O7 Zn1 120.2(3) . 11_454 ?
C14 O7 Zn2 115.8(3) . . ?
N2 N1 C9 118.9(4) . . ?
N2 N1 C11 110.4(4) . . ?
C11 N1 C9 130.5(4) . . ?
N1 N2 Zn1 143.3(3) . 11_454 ?
C13 N2 Zn1 110.8(3) . 11_454 ?
C13 N2 N1 105.7(4) . . ?
O1 C1 Zn1 53.3(3) . . ?
O1 C1 C2 117.1(5) . . ?
O2 C1 Zn1 66.5(3) . . ?
O2 C1 O1 119.8(5) . . ?
O2 C1 C2 123.1(5) . . ?
C2 C1 Zn1 170.3(4) . . ?
C3 C2 C1 121.8(6) . . ?
C7 C2 C1 119.7(5) . . ?
C7 C2 C3 118.5(5) . . ?
C4 C3 C2 120.4(6) . . ?
C3 C4 C8 118.7(7) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C8 121.1(7) . . ?
C4 C5 C6 120.1(6) . . ?
C5 C6 C9 118.1(5) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 C9 123.0(5) . . ?
C2 C7 C6 121.8(5) . . ?
O3 C8 O4 124.7(7) . . ?
O3 C8 C4 121.0(8) . . ?
O4 C8 C4 113.9(8) . . ?
N1 C9 C6 113.0(4) . . ?
O5 C10 C11 117.1(5) . . ?
O6 C10 O5 127.8(5) . . ?
O6 C10 C11 115.1(5) . . ?
N1 C11 C10 125.5(5) . . ?
N1 C11 C12 108.1(4) . . ?
C12 C11 C10 126.2(5) . . ?
C11 C12 C13 104.1(4) . . ?
N2 C13 C12 111.7(4) . . ?
N2 C13 C14 118.1(4) . . ?
C12 C13 C14 130.2(5) . . ?
O7 C14 C13 114.3(4) . . ?
O8 C14 O7 124.1(5) . . ?
O8 C14 C13 121.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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(Ba)
_database_code_depnum_ccdc_archive 'CCDC 1899983'
loop_
_audit_author_name
_audit_author_address
'Wenquan Tong'
; Northwest University
China
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;
_audit_creation_date             2018-05-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Ba2 N2 O13, 2(O)'
_chemical_formula_sum            'C14 H16 Ba2 N2 O15'
_chemical_formula_weight         726.97
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3811(8)
_cell_length_b                   18.3474(17)
_cell_length_c                   13.1915(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.0625(13)
_cell_angle_gamma                90
_cell_volume                     2192.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  0.7125
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13409
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4733
_reflns_number_total             5342
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W, All C(H,H) groups
 At 1.5 times of:
  {H3WA,H3WB} of O3W, {H1WA,H1WB} of O1W, {H4WC,H4WD} of O4WB, {H4WA,H4WB} of
  O4WA, {H6WA,H6WB} of O6W
2. Rigid bond restraints
 O5, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O5WA) \\sim Ueq, Uanis(O7WB) \\sim Ueq, Uanis(O7WA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5WB) \\sim Ueq, Uanis(O7WB) \\sim Ueq, Uanis(O7WA) \\sim Ueq,
Uanis(O5WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4WA(0.5) H4WA(0.5) H4WB(0.5) O4WB(0.5) H4WC(0.5) H4WD(0.5)
 O5(0.5) O5A(0.5) O5WA(0.5) O5WB(0.5) O7WA(0.5) O7WB(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB)
5.b Rotating group:
 O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
5.c Secondary CH2 refined with riding coordinates:
 O2W(H2WA,H2WB), C9(H9A,H9B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.01419(2) 0.12868(2) 1.01616(2) 0.01646(5) Uani 1 1 d . . . . .
Ba2 Ba 0.45184(2) 0.17439(2) 1.26472(2) 0.01824(5) Uani 1 1 d . . . . .
O1 O -0.0177(2) 0.17766(10) 0.80135(16) 0.0207(4) Uani 1 1 d . . . . .
O1W O -0.2658(3) 0.20154(18) 0.9676(2) 0.0533(7) Uani 1 1 d . . . . .
H1WA H -0.3298 0.2016 0.9070 0.080 Uiso 1 1 d R . . . .
H1WB H -0.2573 0.2468 0.9538 0.080 Uiso 1 1 d R . . . .
O2 O 0.1427(2) 0.08882(12) 0.85969(15) 0.0272(5) Uani 1 1 d . . . . .
O2W O 0.2925(2) 0.20616(12) 1.04234(18) 0.0319(5) Uani 1 1 d . . . . .
H2WA H 0.2762 0.2581 1.0311 0.038 Uiso 1 1 calc R . . . .
H2WB H 0.3468 0.1879 0.9943 0.038 Uiso 1 1 calc R . . . .
O3 O -0.2689(2) 0.16835(12) 0.40569(17) 0.0278(5) Uani 1 1 d . . . . .
O3W O 0.1551(3) 0.2073(2) 1.2657(3) 0.0702(10) Uani 1 1 d . . . . .
H3WA H 0.1166 0.2349 1.2141 0.105 Uiso 1 1 d R . . . .
H3WB H 0.1058 0.1680 1.2607 0.105 Uiso 1 1 d R . . . .
O4 O -0.1101(3) 0.15151(15) 0.30894(17) 0.0358(5) Uani 1 1 d . . . . .
O4WA O 0.6912(12) 0.2353(5) 1.1833(9) 0.050(2) Uani 0.5 1 d . . P A 1
H4WA H 0.6803 0.2236 1.1136 0.074 Uiso 0.5 1 d GR . P A 1
H4WB H 0.7810 0.2143 1.2151 0.074 Uiso 0.5 1 d GR . P A 1
O4WB O 0.6513(11) 0.2072(7) 1.1604(8) 0.061(3) Uani 0.5 1 d . . P A 2
H4WC H 0.6349 0.1831 1.0955 0.091 Uiso 0.5 1 d GR . P A 2
H4WD H 0.7459 0.1903 1.1943 0.091 Uiso 0.5 1 d GR . P A 2
O5 O 0.7574(8) -0.0790(4) 0.8315(6) 0.0403(17) Uani 0.5 1 d . U P B 1
O5A O 0.7061(7) -0.0729(4) 0.8652(5) 0.0329(15) Uani 0.5 1 d . . P B 2
O6 O 0.8485(2) 0.02533(12) 0.89869(17) 0.0329(5) Uani 1 1 d . . . . .
O6W O -0.1451(3) 0.06061(14) 1.1405(2) 0.0513(7) Uani 1 1 d . . . . .
H6WA H -0.1581 0.0121 1.1388 0.077 Uiso 1 1 d R . . . .
H6WB H -0.1391 0.0855 1.2033 0.077 Uiso 1 1 d R . . . .
O7 O 0.5328(3) 0.22729(11) 0.58553(19) 0.0395(6) Uani 1 1 d . . . . .
O8 O 0.4094(3) 0.15420(12) 0.45961(16) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.4656(2) 0.03658(11) 0.61237(17) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.5323(2) -0.01040(12) 0.68826(17) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.0620(3) 0.12573(15) 0.7858(2) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.0655(3) 0.10707(15) 0.6754(2) 0.0169(5) Uani 1 1 d . . . . .
C3 C -0.0441(3) 0.13156(14) 0.5902(2) 0.0177(5) Uani 1 1 d . . . . .
H3 H -0.1254 0.1562 0.6011 0.021 Uiso 1 1 calc R . . . .
C4 C -0.0330(3) 0.11936(15) 0.4882(2) 0.0171(5) Uani 1 1 d . . . . .
C5 C 0.0898(3) 0.08212(15) 0.4733(2) 0.0175(5) Uani 1 1 d . . . . .
H5 H 0.0996 0.0753 0.4056 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1964(3) 0.05540(14) 0.5573(2) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.1842(3) 0.06790(15) 0.6585(2) 0.0179(5) Uani 1 1 d . . . . .
H7 H 0.2561 0.0499 0.7155 0.021 Uiso 1 1 calc R . . . .
C8 C -0.1465(3) 0.14868(16) 0.3945(2) 0.0203(6) Uani 1 1 d . . . . .
C9 C 0.3272(3) 0.01481(14) 0.5378(2) 0.0154(5) Uani 1 1 d . . . . .
H9A H 0.3126 -0.0372 0.5440 0.018 Uiso 1 1 calc R . . . .
H9B H 0.3337 0.0245 0.4668 0.018 Uiso 1 1 calc R . . . .
C10 C 0.6455(3) 0.02759(15) 0.7484(2) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.6501(3) 0.09844(14) 0.7118(2) 0.0181(5) Uani 1 1 d . . . . .
H11 H 0.7182 0.1346 0.7401 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5319(3) 0.10339(14) 0.6247(2) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.7496(4) -0.00966(16) 0.8392(2) 0.0284(7) Uani 1 1 d . U . . .
C14 C 0.4867(3) 0.16611(15) 0.5502(2) 0.0198(6) Uani 1 1 d . . . . .
O5WA O 0.4345(9) 0.1742(4) 0.8695(7) 0.069(2) Uani 0.5 1 d . U P C -1
O5WB O 0.4497(16) 0.1259(10) 0.9151(13) 0.172(6) Uani 0.5 1 d . U P D -2
O7WA O -0.4484(8) 0.0856(4) 1.1097(6) 0.082(2) Uani 0.5 1 d . U P E -1
O7WB O -0.4729(13) 0.0441(8) 1.0115(11) 0.156(5) Uani 0.5 1 d . U P F -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 O1 2.913(2) . ?
Ba1 O1W 2.868(3) . ?
Ba1 O2 2.746(2) . ?
Ba1 O2W 2.913(2) . ?
Ba1 O5 2.687(7) 3_657 ?
Ba1 O5A 2.871(7) 3_657 ?
Ba1 O6 3.187(2) 3_657 ?
Ba1 O6 2.676(2) 1_455 ?
Ba1 O6W 2.785(2) . ?
Ba1 O7 2.787(2) 4_566 ?
Ba1 C1 3.186(3) . ?
Ba1 C13 3.335(3) 3_657 ?
Ba2 Ba1 4.8363(4) 4_666 ?
Ba2 O1 2.7589(19) 4_666 ?
Ba2 O2W 2.984(2) . ?
Ba2 O3 2.793(2) 1_656 ?
Ba2 O3W 2.852(3) . ?
Ba2 O4WA 2.949(12) . ?
Ba2 O4WB 2.663(12) . ?
Ba2 O5 2.689(7) 3_657 ?
Ba2 O5A 2.698(7) 3_657 ?
Ba2 O8 2.727(2) 1_556 ?
Ba2 N2 3.068(2) 3_657 ?
O1 Ba2 2.7588(18) 4_565 ?
O1 C1 1.261(3) . ?
O1W H1WA 0.8667 . ?
O1W H1WB 0.8584 . ?
O2 C1 1.265(3) . ?
O2W H2WA 0.9700 . ?
O2W H2WB 0.9700 . ?
O3 Ba2 2.7932(19) 1_454 ?
O3 C8 1.249(3) . ?
O3W H3WA 0.8497 . ?
O3W H3WB 0.8502 . ?
O4 C8 1.262(4) . ?
O4WA H4WA 0.9236 . ?
O4WA H4WB 0.9226 . ?
O4WB H4WC 0.9399 . ?
O4WB H4WD 0.9364 . ?
O5 Ba1 2.687(7) 3_657 ?
O5 Ba2 2.689(7) 3_657 ?
O5 C13 1.281(8) . ?
O5A Ba1 2.871(7) 3_657 ?
O5A Ba2 2.698(7) 3_657 ?
O5A C13 1.305(7) . ?
O6 Ba1 3.187(2) 3_657 ?
O6 Ba1 2.676(2) 1_655 ?
O6 C13 1.228(3) . ?
O6W H6WA 0.8987 . ?
O6W H6WB 0.9344 . ?
O7 Ba1 2.787(2) 4_665 ?
O7 C14 1.249(3) . ?
O8 Ba2 2.727(2) 1_554 ?
O8 C14 1.246(3) . ?
N1 N2 1.346(3) . ?
N1 C9 1.466(3) . ?
N1 C12 1.365(3) . ?
N2 Ba2 3.068(2) 3_657 ?
N2 C10 1.343(3) . ?
C1 C2 1.504(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(4) . ?
C4 C5 1.396(4) . ?
C4 C8 1.506(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 C7 1.389(4) . ?
C6 C9 1.513(3) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.391(4) . ?
C10 C13 1.500(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 C14 1.501(4) . ?
C13 Ba1 3.334(3) 3_657 ?

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
O1 Ba1 O2W 80.05(6) . . ?
O1 Ba1 O6 123.12(6) . 3_657 ?
O1 Ba1 C1 23.31(6) . . ?
O1 Ba1 C13 130.05(7) . 3_657 ?
O1W Ba1 O1 77.44(7) . . ?
O1W Ba1 O2W 122.66(8) . . ?
O1W Ba1 O5A 160.39(14) . 3_657 ?
O1W Ba1 O6 139.03(8) . 3_657 ?
O1W Ba1 C1 98.21(7) . . ?
O1W Ba1 C13 150.10(9) . 3_657 ?
O2 Ba1 O1 45.99(5) . . ?
O2 Ba1 O1W 120.79(7) . . ?
O2 Ba1 O2W 70.38(7) . . ?
O2 Ba1 O5A 78.30(14) . 3_657 ?
O2 Ba1 O6 79.20(6) . 3_657 ?
O2 Ba1 O6W 136.95(7) . . ?
O2 Ba1 O7 119.80(7) . 4_566 ?
O2 Ba1 C1 23.13(6) . . ?
O2 Ba1 C13 84.22(7) . 3_657 ?
O2W Ba1 O6 97.07(6) . 3_657 ?
O2W Ba1 C1 77.14(7) . . ?
O2W Ba1 C13 79.05(7) . 3_657 ?
O5 Ba1 O1 133.82(16) 3_657 . ?
O5 Ba1 O1W 146.21(17) 3_657 . ?
O5 Ba1 O2 92.94(16) 3_657 . ?
O5 Ba1 O2W 63.95(16) 3_657 . ?
O5 Ba1 O6 42.70(17) 3_657 3_657 ?
O5 Ba1 O6W 81.55(16) 3_657 . ?
O5 Ba1 O7 96.08(17) 3_657 4_566 ?
O5 Ba1 C1 115.16(17) 3_657 . ?
O5 Ba1 C13 21.27(17) 3_657 3_657 ?
O5A Ba1 O1 119.23(13) 3_657 . ?
O5A Ba1 O2W 56.32(14) 3_657 . ?
O5A Ba1 O6 42.57(14) 3_657 3_657 ?
O5A Ba1 C1 100.29(14) 3_657 . ?
O5A Ba1 C13 22.75(14) 3_657 3_657 ?
O6 Ba1 O1 75.99(6) 1_455 . ?
O6 Ba1 O1W 80.82(8) 1_455 . ?
O6 Ba1 O2 71.25(7) 1_455 . ?
O6 Ba1 O2W 141.47(7) 1_455 . ?
O6 Ba1 O5 115.03(17) 1_455 3_657 ?
O6 Ba1 O5A 111.97(15) 1_455 3_657 ?
O6 Ba1 O6 72.34(7) 1_455 3_657 ?
O6 Ba1 O6W 72.76(8) 1_455 . ?
O6 Ba1 O7 147.08(7) 1_455 4_566 ?
O6 Ba1 C1 68.91(7) 1_455 . ?
O6 Ba1 C13 21.56(6) 3_657 3_657 ?
O6 Ba1 C13 93.83(7) 1_455 3_657 ?
O6W Ba1 O1 140.91(8) . . ?
O6W Ba1 O1W 74.94(8) . . ?
O6W Ba1 O2W 138.61(8) . . ?
O6W Ba1 O5A 94.20(14) . 3_657 ?
O6W Ba1 O6 67.93(7) . 3_657 ?
O6W Ba1 O7 103.25(8) . 4_566 ?
O6W Ba1 C1 141.66(8) . . ?
O6W Ba1 C13 75.39(9) . 3_657 ?
O7 Ba1 O1 90.50(6) 4_566 . ?
O7 Ba1 O1W 66.86(8) 4_566 . ?
O7 Ba1 O2W 61.35(7) 4_566 . ?
O7 Ba1 O5A 100.85(15) 4_566 3_657 ?
O7 Ba1 O6 137.72(6) 4_566 3_657 ?
O7 Ba1 C1 108.48(7) 4_566 . ?
O7 Ba1 C13 117.22(7) 4_566 3_657 ?
C1 Ba1 O6 100.19(7) . 3_657 ?
C1 Ba1 C13 107.30(8) . 3_657 ?
Ba1 Ba2 Ba1 123.335(5) . 4_666 ?
O1 Ba2 Ba1 32.46(4) 4_666 4_666 ?
O1 Ba2 Ba1 109.61(4) 4_666 . ?
O1 Ba2 O2W 89.00(6) 4_666 . ?
O1 Ba2 O3 83.45(6) 4_666 1_656 ?
O1 Ba2 O3W 81.23(9) 4_666 . ?
O1 Ba2 O4WA 68.7(2) 4_666 . ?
O1 Ba2 N2 158.78(6) 4_666 3_657 ?
O2W Ba2 Ba1 37.93(4) . . ?
O2W Ba2 Ba1 117.96(4) . 4_666 ?
O2W Ba2 N2 112.08(6) . 3_657 ?
O3 Ba2 Ba1 166.60(5) 1_656 . ?
O3 Ba2 Ba1 69.37(4) 1_656 4_666 ?
O3 Ba2 O2W 143.71(6) 1_656 . ?
O3 Ba2 O3W 138.86(9) 1_656 . ?
O3 Ba2 O4WA 65.6(2) 1_656 . ?
O3 Ba2 N2 80.72(6) 1_656 3_657 ?
O3W Ba2 Ba1 49.67(8) . . ?
O3W Ba2 Ba1 77.46(8) . 4_666 ?
O3W Ba2 O2W 73.91(8) . . ?
O3W Ba2 O4WA 139.3(2) . . ?
O3W Ba2 N2 101.70(8) . 3_657 ?
O4WA Ba2 Ba1 89.92(19) . 4_666 ?
O4WA Ba2 Ba1 115.5(2) . . ?
O4WA Ba2 O2W 78.6(2) . . ?
O4WA Ba2 N2 116.4(2) . 3_657 ?
O4WB Ba2 Ba1 106.8(2) . . ?
O4WB Ba2 Ba1 102.1(2) . 4_666 ?
O4WB Ba2 O1 79.2(3) . 4_666 ?
O4WB Ba2 O2W 71.8(2) . . ?
O4WB Ba2 O3 71.9(2) . 1_656 ?
O4WB Ba2 O3W 140.5(3) . . ?
O4WB Ba2 O5A 99.9(3) . 3_657 ?
O4WB Ba2 O8 144.3(2) . 1_556 ?
O4WB Ba2 N2 108.8(3) . 3_657 ?
O5 Ba2 Ba1 30.81(15) 3_657 . ?
O5 Ba2 Ba1 138.87(16) 3_657 4_666 ?
O5 Ba2 O1 138.81(16) 3_657 4_666 ?
O5 Ba2 O2W 62.94(16) 3_657 . ?
O5 Ba2 O3 137.04(16) 3_657 1_656 ?
O5 Ba2 O3W 63.02(18) 3_657 . ?
O5 Ba2 O4WA 127.3(2) 3_657 . ?
O5 Ba2 O8 95.12(16) 3_657 1_556 ?
O5 Ba2 N2 56.52(16) 3_657 3_657 ?
O5A Ba2 Ba1 35.23(15) 3_657 . ?
O5A Ba2 Ba1 154.12(14) 3_657 4_666 ?
O5A Ba2 O1 143.60(15) 3_657 4_666 ?
O5A Ba2 O2W 57.17(14) 3_657 . ?
O5A Ba2 O3 131.37(15) 3_657 1_656 ?
O5A Ba2 O3W 76.90(17) 3_657 . ?
O5A Ba2 O8 108.34(14) 3_657 1_556 ?
O5A Ba2 N2 56.05(15) 3_657 3_657 ?
O8 Ba2 Ba1 58.41(5) 1_556 4_666 ?
O8 Ba2 Ba1 108.92(5) 1_556 . ?
O8 Ba2 O1 90.14(6) 1_556 4_666 ?
O8 Ba2 O2W 142.65(6) 1_556 . ?
O8 Ba2 O3 73.04(7) 1_556 1_656 ?
O8 Ba2 O3W 69.07(8) 1_556 . ?
O8 Ba2 O4WA 134.9(2) 1_556 . ?
O8 Ba2 N2 71.78(6) 1_556 3_657 ?
N2 Ba2 Ba1 87.29(4) 3_657 . ?
N2 Ba2 Ba1 127.10(4) 3_657 4_666 ?
Ba2 O1 Ba1 116.98(7) 4_565 . ?
C1 O1 Ba1 90.58(16) . . ?
C1 O1 Ba2 138.94(17) . 4_565 ?
Ba1 O1W H1WA 125.5 . . ?
Ba1 O1W H1WB 111.6 . . ?
H1WA O1W H1WB 83.3 . . ?
C1 O2 Ba1 98.35(16) . . ?
Ba1 O2W Ba2 103.06(7) . . ?
Ba1 O2W H2WA 111.2 . . ?
Ba1 O2W H2WB 111.2 . . ?
Ba2 O2W H2WA 111.2 . . ?
Ba2 O2W H2WB 111.2 . . ?
H2WA O2W H2WB 109.1 . . ?
C8 O3 Ba2 131.69(18) . 1_454 ?
Ba2 O3W H3WA 109.6 . . ?
Ba2 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
Ba2 O4WA H4WA 112.1 . . ?
Ba2 O4WA H4WB 111.6 . . ?
H4WA O4WA H4WB 101.9 . . ?
Ba2 O4WB H4WC 113.2 . . ?
Ba2 O4WB H4WD 112.6 . . ?
H4WC O4WB H4WD 100.9 . . ?
Ba1 O5 Ba2 118.4(3) 3_657 3_657 ?
C13 O5 Ba1 109.2(4) . 3_657 ?
C13 O5 Ba2 129.4(4) . 3_657 ?
Ba2 O5A Ba1 111.9(2) 3_657 3_657 ?
C13 O5A Ba1 99.0(4) . 3_657 ?
C13 O5A Ba2 127.2(4) . 3_657 ?
Ba1 O6 Ba1 107.66(7) 1_655 3_657 ?
C13 O6 Ba1 86.01(17) . 3_657 ?
C13 O6 Ba1 165.6(2) . 1_655 ?
Ba1 O6W H6WA 121.3 . . ?
Ba1 O6W H6WB 112.7 . . ?
H6WA O6W H6WB 118.9 . . ?
C14 O7 Ba1 138.05(19) . 4_665 ?
C14 O8 Ba2 133.62(19) . 1_554 ?
N2 N1 C9 119.0(2) . . ?
N2 N1 C12 112.1(2) . . ?
C12 N1 C9 128.4(2) . . ?
N1 N2 Ba2 140.10(16) . 3_657 ?
C10 N2 Ba2 113.60(16) . 3_657 ?
C10 N2 N1 104.5(2) . . ?
O1 C1 Ba1 66.11(14) . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 Ba1 58.53(14) . . ?
O2 C1 C2 117.7(2) . . ?
C2 C1 Ba1 166.19(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C7 119.5(2) . . ?
C7 C2 C1 119.5(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C8 121.4(2) . . ?
C5 C4 C8 119.5(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 C9 119.4(2) . . ?
C7 C6 C9 121.2(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
O3 C8 O4 124.4(3) . . ?
O3 C8 C4 118.8(3) . . ?
O4 C8 C4 116.8(2) . . ?
N1 C9 C6 111.5(2) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C6 C9 H9A 109.3 . . ?
C6 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 111.8(2) . . ?
N2 C10 C13 119.1(2) . . ?
C11 C10 C13 129.1(2) . . ?
C10 C11 H11 127.5 . . ?
C12 C11 C10 105.1(2) . . ?
C12 C11 H11 127.5 . . ?
N1 C12 C11 106.5(2) . . ?
N1 C12 C14 124.6(2) . . ?
C11 C12 C14 128.7(2) . . ?
O5 C13 Ba1 49.6(3) . 3_657 ?
O5 C13 C10 115.3(4) . . ?
O5A C13 Ba1 58.3(3) . 3_657 ?
O5A C13 C10 115.6(4) . . ?
O6 C13 Ba1 72.43(17) . 3_657 ?
O6 C13 O5 121.4(4) . . ?
O6 C13 O5A 122.2(4) . . ?
O6 C13 C10 119.9(3) . . ?
C10 C13 Ba1 162.4(2) . 3_657 ?
O7 C14 C12 115.7(2) . . ?
O8 C14 O7 125.0(3) . . ?
O8 C14 C12 119.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4(Cd)
_database_code_depnum_ccdc_archive 'CCDC 1899985'
loop_
_audit_author_name
_audit_author_address
'Wenquan Tong'
; Northwest University
China
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C56 H40 Cd6 Cl4 N8 O36), 2(H2 O)'
_chemical_formula_sum            'C28 H24 Cd3 Cl2 N4 O20'
_chemical_formula_weight         1144.61

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.880(9)
_cell_length_b                   12.209(9)
_cell_length_c                   14.708(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.306(11)
_cell_angle_gamma                90
_cell_volume                     1865(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8142
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.78

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.926
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8676
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_full        25.041
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3266
_reflns_number_gt                3131
_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       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0333P)²+5.8097P] 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         3266
_refine_ls_number_parameters     261
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.183
_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
Cd1 Cd 0.64533(2) 0.40637(2) 0.03243(2) 0.01424(10) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.5000 0.0000 0.02410(12) Uani 1 2 d S . P . .
Cl1 Cl 0.85467(9) 0.33159(8) 0.01050(8) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.4647(2) 0.4704(2) 0.08198(17) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.3919(3) 0.4924(2) 0.2103(2) 0.0319(7) Uani 1 1 d . . . . .
O3 O 0.7605(3) 0.0475(2) 0.37034(19) 0.0280(6) Uani 1 1 d . . . . .
O4 O 0.6276(3) 0.1229(2) 0.4477(2) 0.0346(7) Uani 1 1 d . . . . .
O5 O 0.8732(3) 0.0216(3) -0.1077(2) 0.0412(8) Uani 1 1 d . . . . .
H5 H 0.8907 0.0089 -0.1572 0.062 Uiso 1 1 calc R U . . .
O6 O 0.7574(5) -0.1325(4) -0.1482(3) 0.0828(13) Uani 1 1 d . U . . .
O7 O 0.4779(3) -0.2596(2) 0.0540(2) 0.0377(7) Uani 1 1 d . . . . .
O8 O 0.4662(4) -0.1481(3) 0.1741(2) 0.0473(9) Uani 1 1 d . . . . .
H8 H 0.4052 -0.1875 0.1740 0.071 Uiso 1 1 calc R U . . .
O9 O 1.1208(4) 0.4727(4) 0.1583(3) 0.0610(11) Uani 1 1 d . . . . .
H9A H 1.1810 0.4296 0.1557 0.092 Uiso 1 1 d R U . . .
H9B H 1.0952 0.4491 0.2039 0.092 Uiso 1 1 d R U . . .
O10 O 0.2780(4) -0.2490(3) 0.2028(3) 0.0560(10) Uani 1 1 d . . . . .
H10A H 0.2196 -0.2006 0.1946 0.084 Uiso 1 1 d R U . . .
H10B H 0.2720 -0.2861 0.2502 0.084 Uiso 1 1 d R U . . .
N1 N 0.6339(3) 0.3088(2) 0.17362(19) 0.0153(6) Uani 1 1 d . . . . .
N2 N 0.6929(3) 0.2240(2) 0.23080(19) 0.0148(6) Uani 1 1 d . . . . .
C1 C 0.4609(3) 0.4454(3) 0.1667(2) 0.0170(7) Uani 1 1 d . . . . .
C2 C 0.5458(3) 0.3501(3) 0.2145(2) 0.0157(7) Uani 1 1 d . . . . .
C3 C 0.5491(3) 0.2909(3) 0.2983(2) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.4995 0.3033 0.3390 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6430(3) 0.2100(3) 0.3067(2) 0.0161(7) Uani 1 1 d . . . . .
C5 C 0.6809(3) 0.1192(3) 0.3817(2) 0.0181(7) Uani 1 1 d . . . . .
C6 C 0.7964(3) 0.1621(3) 0.2044(2) 0.0153(6) Uani 1 1 d . . . . .
H6A H 0.8565 0.1326 0.2617 0.018 Uiso 1 1 calc R U . . .
H6B H 0.8434 0.2125 0.1759 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7437(3) 0.0673(3) 0.1340(2) 0.0165(7) Uani 1 1 d . . . . .
C8 C 0.7925(4) 0.0508(3) 0.0559(3) 0.0214(7) Uani 1 1 d . . . . .
H8A H 0.8535 0.0989 0.0458 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7491(4) -0.0389(3) -0.0072(3) 0.0259(8) Uani 1 1 d . . . . .
C10 C 0.6585(4) -0.1135(3) 0.0087(3) 0.0270(8) Uani 1 1 d . . . . .
H10 H 0.6316 -0.1731 -0.0316 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6091(4) -0.0968(3) 0.0862(3) 0.0208(7) Uani 1 1 d . . . . .
C12 C 0.6506(4) -0.0061(3) 0.1481(3) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.6163 0.0051 0.1982 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5104(4) -0.1758(3) 0.1027(3) 0.0240(8) Uani 1 1 d . . . . .
C14 C 0.7941(5) -0.0554(4) -0.0940(3) 0.0426(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.279(3) 2_655 ?
Cd1 O1 2.309(3) 3_665 ?
Cd1 O7 2.368(3) 3_655 ?
Cd1 O1 2.420(3) . ?
Cd1 N1 2.429(3) . ?
Cd1 Cl1 2.5617(19) . ?
Cd2 O4 2.325(3) 4_665 ?
Cd2 O4 2.325(3) 2_655 ?
Cd2 O9 2.332(4) 3_765 ?
Cd2 O9 2.332(4) . ?
Cd2 Cl1 2.6262(17) . ?
Cd2 Cl1 2.6263(17) 3_765 ?
O1 C1 1.295(4) . ?
O1 Cd1 2.309(3) 3_665 ?
O2 C1 1.262(4) . ?
O3 C5 1.277(5) . ?
O3 Cd1 2.279(3) 2_645 ?
O4 C5 1.271(4) . ?
O4 Cd2 2.325(3) 2_645 ?
O5 C14 1.329(6) . ?
O5 H5 0.8200 . ?
O6 C14 1.221(6) . ?
O7 C13 1.240(5) . ?
O7 Cd1 2.368(3) 3_655 ?
O8 C13 1.322(5) . ?
O8 H8 0.8200 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 N2 1.367(4) . ?
N1 C2 1.371(4) . ?
N2 C4 1.390(4) . ?
N2 C6 1.501(4) . ?
C1 C2 1.521(5) . ?
C2 C3 1.420(5) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.531(5) . ?
C6 C7 1.545(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.413(5) . ?
C7 C8 1.416(5) . ?
C8 C9 1.422(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.411(6) . ?
C9 C14 1.512(5) . ?
C10 C11 1.412(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.420(5) . ?
C11 C13 1.516(5) . ?
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 Cd1 O1 90.19(11) 2_655 3_665 ?
O3 Cd1 O7 170.39(10) 2_655 3_655 ?
O1 Cd1 O7 90.80(12) 3_665 3_655 ?
O3 Cd1 O1 79.68(10) 2_655 . ?
O1 Cd1 O1 73.60(10) 3_665 . ?
O7 Cd1 O1 91.44(11) 3_655 . ?
O3 Cd1 N1 87.85(11) 2_655 . ?
O1 Cd1 N1 142.69(9) 3_665 . ?
O7 Cd1 N1 85.57(11) 3_655 . ?
O1 Cd1 N1 69.40(9) . . ?
O3 Cd1 Cl1 95.61(9) 2_655 . ?
O1 Cd1 Cl1 115.35(7) 3_665 . ?
O7 Cd1 Cl1 92.60(10) 3_655 . ?
O1 Cd1 Cl1 170.11(6) . . ?
N1 Cd1 Cl1 101.92(7) . . ?
O4 Cd2 O4 180.00(13) 4_665 2_655 ?
O4 Cd2 O9 88.66(14) 4_665 3_765 ?
O4 Cd2 O9 91.34(14) 2_655 3_765 ?
O4 Cd2 O9 91.34(14) 4_665 . ?
O4 Cd2 O9 88.66(14) 2_655 . ?
O9 Cd2 O9 180.0 3_765 . ?
O4 Cd2 Cl1 86.76(9) 4_665 . ?
O4 Cd2 Cl1 93.24(9) 2_655 . ?
O9 Cd2 Cl1 90.02(11) 3_765 . ?
O9 Cd2 Cl1 89.98(11) . . ?
O4 Cd2 Cl1 93.24(9) 4_665 3_765 ?
O4 Cd2 Cl1 86.76(9) 2_655 3_765 ?
O9 Cd2 Cl1 89.98(11) 3_765 3_765 ?
O9 Cd2 Cl1 90.02(11) . 3_765 ?
Cl1 Cd2 Cl1 180.0 . 3_765 ?
Cd1 Cl1 Cd2 107.56(6) . . ?
C1 O1 Cd1 134.2(2) . 3_665 ?
C1 O1 Cd1 118.3(2) . . ?
Cd1 O1 Cd1 106.40(10) 3_665 . ?
C5 O3 Cd1 129.2(2) . 2_645 ?
C5 O4 Cd2 133.1(3) . 2_645 ?
C14 O5 H5 109.5 . . ?
C13 O7 Cd1 162.5(3) . 3_655 ?
C13 O8 H8 109.5 . . ?
Cd2 O9 H9A 104.9 . . ?
Cd2 O9 H9B 128.1 . . ?
H9A O9 H9B 105.3 . . ?
H10A O10 H10B 104.5 . . ?
N2 N1 C2 105.7(3) . . ?
N2 N1 Cd1 139.7(2) . . ?
C2 N1 Cd1 114.5(2) . . ?
N1 N2 C4 111.3(3) . . ?
N1 N2 C6 118.2(3) . . ?
C4 N2 C6 130.5(3) . . ?
O2 C1 O1 125.1(3) . . ?
O2 C1 C2 118.9(3) . . ?
O1 C1 C2 115.9(3) . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 C1 119.1(3) . . ?
C3 C2 C1 130.3(3) . . ?
C4 C3 C2 105.4(3) . . ?
C4 C3 H3 127.3 . . ?
C2 C3 H3 127.3 . . ?
N2 C4 C3 106.9(3) . . ?
N2 C4 C5 125.6(3) . . ?
C3 C4 C5 127.4(3) . . ?
O4 C5 O3 127.3(3) . . ?
O4 C5 C4 116.0(3) . . ?
O3 C5 C4 116.7(3) . . ?
N2 C6 C7 113.2(3) . . ?
N2 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 C6 121.1(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 118.1(4) . . ?
C8 C9 C14 121.7(4) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 C13 119.7(3) . . ?
C12 C11 C13 119.9(3) . . ?
C7 C12 C11 120.3(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O7 C13 O8 124.2(4) . . ?
O7 C13 C11 121.7(3) . . ?
O8 C13 C11 114.0(3) . . ?
O6 C14 O5 123.2(4) . . ?
O6 C14 C9 121.9(5) . . ?
O5 C14 C9 114.9(4) . . ?

_refine_diff_density_max         1.781
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.117


####################################################################### 
# 
# 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_5(Cu)
_database_code_depnum_ccdc_archive 'CCDC 1899986'
loop_
_audit_author_name
_audit_author_address
'Wenquan Tong'
; Northwest University
China
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C448 H320 Cu64 N64 O320'
_chemical_formula_weight         15786.22

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   15.339(3)
_cell_length_b                   30.839(7)
_cell_length_c                   32.070(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15171(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3191
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             7872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.297
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19744
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3714
_reflns_number_gt                3166
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0454P)²+289.4903P] 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         3714
_refine_ls_number_parameters     253
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Cu1 Cu 0.48073(3) 0.72840(2) 0.21586(2) 0.00673(14) Uani 1 1 d . . . . .
Cu2 Cu 0.50986(3) 0.55804(2) 0.50477(2) 0.01172(15) Uani 1 1 d . . . . .
O9 O 0.63279(18) 0.57333(9) 0.50635(9) 0.0116(6) Uani 1 1 d . . . . .
H9A H 0.6610 0.5500 0.5106 0.017 Uiso 1 1 d R U . . .
H9B H 0.6560 0.5859 0.4856 0.017 Uiso 1 1 d R U . . .
O5 O 0.22542(18) 0.54689(9) 0.18618(9) 0.0113(6) Uani 1 1 d . . . . .
O4 O 0.49903(19) 0.56546(9) 0.44629(9) 0.0124(6) Uani 1 1 d . . . . .
O6 O 0.30183(19) 0.53768(10) 0.12792(9) 0.0147(6) Uani 1 1 d . . . . .
O2 O 0.5177(3) 0.71515(10) 0.31098(10) 0.0280(8) Uani 1 1 d . U . . .
O8 O 0.6096(2) 0.48905(12) 0.26698(10) 0.0254(8) Uani 1 1 d . . . . .
N1 N 0.4329(2) 0.52155(11) 0.25366(10) 0.0068(7) Uani 1 1 d . . . . .
N2 N 0.3561(2) 0.52847(11) 0.23466(10) 0.0096(7) Uani 1 1 d . . . . .
O10 O 0.4445(2) 0.68935(13) 0.16468(11) 0.0333(9) Uani 1 1 d . . . . .
H10A H 0.4227 0.6656 0.1732 0.050 Uiso 1 1 d R U . . .
H10B H 0.4087 0.7026 0.1490 0.050 Uiso 1 1 d R U . . .
O1 O 0.4852(3) 0.67878(11) 0.25375(10) 0.0341(10) Uani 1 1 d . . . . .
O3 O 0.5211(3) 0.63691(11) 0.44731(11) 0.0348(10) Uani 1 1 d . . . . .
O7 O 0.6423(2) 0.52510(14) 0.20922(11) 0.0347(10) Uani 1 1 d . . . . .
C1 C 0.4998(3) 0.68112(13) 0.29209(13) 0.0104(8) Uani 1 1 d . . . . .
C13 C 0.2961(3) 0.53776(13) 0.16639(12) 0.0106(8) Uani 1 1 d . . . . .
C10 C 0.4968(3) 0.51657(13) 0.22460(13) 0.0110(8) Uani 1 1 d . . . . .
C4 C 0.4658(2) 0.56288(13) 0.31856(12) 0.0087(8) Uani 1 1 d . . . . .
C2 C 0.4949(3) 0.63970(13) 0.31647(13) 0.0106(8) Uani 1 1 d . . . . .
C14 C 0.5902(3) 0.50941(13) 0.23508(13) 0.0109(8) Uani 1 1 d . . . . .
C12 C 0.3719(3) 0.52774(13) 0.19320(13) 0.0122(8) Uani 1 1 d . . . . .
C5 C 0.4784(3) 0.56372(14) 0.36165(13) 0.0112(8) Uani 1 1 d . . . . .
H5 H 0.4734 0.5382 0.3768 0.013 Uiso 1 1 calc R U . . .
C6 C 0.4985(3) 0.60224(13) 0.38230(13) 0.0111(8) Uani 1 1 d . . . . .
C11 C 0.4595(3) 0.52029(14) 0.18588(13) 0.0131(9) Uani 1 1 d . . . . .
H11 H 0.4872 0.5182 0.1602 0.016 Uiso 1 1 calc R U . . .
C8 C 0.5079(3) 0.60267(14) 0.42906(13) 0.0136(9) Uani 1 1 d . . . . .
C3 C 0.4747(3) 0.60122(14) 0.29623(13) 0.0104(8) Uani 1 1 d . . . . .
H3 H 0.4670 0.6011 0.2675 0.013 Uiso 1 1 calc R U . . .
C7 C 0.5068(3) 0.64056(13) 0.35950(13) 0.0114(8) Uani 1 1 d . . . . .
H7 H 0.5201 0.6665 0.3729 0.014 Uiso 1 1 calc R U . . .
C9 C 0.4393(3) 0.52046(13) 0.29941(12) 0.0090(8) Uani 1 1 d . U . . .
H9C H 0.4818 0.4986 0.3071 0.011 Uiso 1 1 d R U . . .
H9D H 0.3837 0.5118 0.3111 0.011 Uiso 1 1 d R 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
Cu1 O2 1.942(3) 21_665 ?
Cu1 O1 1.955(3) . ?
Cu1 O7 1.962(3) 14 ?
Cu1 O8 1.965(3) 26_565 ?
Cu1 O10 2.110(3) . ?
Cu1 Cu1 2.6305(10) 21_665 ?
Cu2 O4 1.897(3) . ?
Cu2 O5 1.938(3) 3 ?
Cu2 O9 1.944(3) . ?
Cu2 N2 2.028(3) 3 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?
O5 C13 1.288(5) . ?
O5 Cu2 1.938(3) 3 ?
O4 C8 1.281(5) . ?
O6 C13 1.237(5) . ?
O2 C1 1.243(5) . ?
O2 Cu1 1.942(3) 21_665 ?
O8 C14 1.237(5) . ?
O8 Cu1 1.965(3) 22_655 ?
N1 N2 1.343(5) . ?
N1 C10 1.361(5) . ?
N1 C9 1.471(5) . ?
N2 C12 1.352(5) . ?
N2 Cu2 2.028(3) 3 ?
O10 H10A 0.8501 . ?
O10 H10B 0.8501 . ?
O1 C1 1.252(5) . ?
O3 C8 1.224(5) . ?
O7 C14 1.249(5) . ?
O7 Cu1 1.962(3) 14 ?
C1 C2 1.499(6) . ?
C13 C12 1.479(6) . ?
C10 C11 1.372(6) . ?
C10 C14 1.488(6) . ?
C4 C3 1.389(6) . ?
C4 C5 1.395(6) . ?
C4 C9 1.501(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.392(6) . ?
C12 C11 1.382(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(6) . ?
C6 C8 1.507(6) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9C 0.9699 . ?
C9 H9D 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
O2 Cu1 O1 167.56(14) 21_665 . ?
O2 Cu1 O7 89.38(18) 21_665 14 ?
O1 Cu1 O7 89.39(19) . 14 ?
O2 Cu1 O8 89.19(17) 21_665 26_565 ?
O1 Cu1 O8 89.43(17) . 26_565 ?
O7 Cu1 O8 167.93(13) 14 26_565 ?
O2 Cu1 O10 99.78(15) 21_665 . ?
O1 Cu1 O10 92.65(15) . . ?
O7 Cu1 O10 98.36(14) 14 . ?
O8 Cu1 O10 93.70(14) 26_565 . ?
O2 Cu1 Cu1 84.97(10) 21_665 21_665 ?
O1 Cu1 Cu1 82.59(10) . 21_665 ?
O7 Cu1 Cu1 83.98(10) 14 21_665 ?
O8 Cu1 Cu1 83.95(9) 26_565 21_665 ?
O10 Cu1 Cu1 174.69(12) . 21_665 ?
O4 Cu2 O5 176.29(13) . 3 ?
O4 Cu2 O9 94.67(12) . . ?
O5 Cu2 O9 84.52(12) 3 . ?
O4 Cu2 N2 98.21(13) . 3 ?
O5 Cu2 N2 81.90(13) 3 3 ?
O9 Cu2 N2 162.86(13) . 3 ?
Cu2 O9 H9A 107.0 . . ?
Cu2 O9 H9B 119.8 . . ?
H9A O9 H9B 107.3 . . ?
C13 O5 Cu2 115.0(2) . 3 ?
C8 O4 Cu2 121.7(3) . . ?
C1 O2 Cu1 122.9(3) . 21_665 ?
C14 O8 Cu1 123.0(3) . 22_655 ?
N2 N1 C10 109.8(3) . . ?
N2 N1 C9 121.0(3) . . ?
C10 N1 C9 129.2(3) . . ?
N1 N2 C12 106.6(3) . . ?
N1 N2 Cu2 139.9(3) . 3 ?
C12 N2 Cu2 109.2(3) . 3 ?
Cu1 O10 H10A 110.3 . . ?
Cu1 O10 H10B 110.9 . . ?
H10A O10 H10B 110.3 . . ?
C1 O1 Cu1 124.9(3) . . ?
C14 O7 Cu1 122.8(3) . 14 ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 117.0(4) . . ?
O6 C13 O5 123.5(4) . . ?
O6 C13 C12 121.6(4) . . ?
O5 C13 C12 114.9(3) . . ?
N1 C10 C11 108.0(4) . . ?
N1 C10 C14 123.7(4) . . ?
C11 C10 C14 128.2(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C9 123.9(4) . . ?
C5 C4 C9 117.3(4) . . ?
C3 C2 C7 120.6(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 119.6(4) . . ?
O8 C14 O7 126.3(4) . . ?
O8 C14 C10 119.6(4) . . ?
O7 C14 C10 114.1(4) . . ?
N2 C12 C11 110.1(4) . . ?
N2 C12 C13 115.3(4) . . ?
C11 C12 C13 134.4(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 C8 120.1(4) . . ?
C7 C6 C8 120.3(4) . . ?
C10 C11 C12 105.4(4) . . ?
C10 C11 H11 127.3 . . ?
C12 C11 H11 127.3 . . ?
O3 C8 O4 125.7(4) . . ?
O3 C8 C6 120.0(4) . . ?
O4 C8 C6 114.3(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C2 C7 C6 119.4(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N1 C9 C4 114.0(3) . . ?
N1 C9 H9C 108.4 . . ?
C4 C9 H9C 108.6 . . ?
N1 C9 H9D 109.5 . . ?
C4 C9 H9D 108.6 . . ?
H9C C9 H9D 107.5 . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.121






####################################################################### 
# 
# 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(Ba)
_database_code_depnum_ccdc_archive 'CCDC 1899984'
loop_
_audit_author_name
_audit_author_address
'Wenquan Tong'
; Northwest University
China
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C56 H52 Ba8 N8 O46)'
_chemical_formula_sum            'C28 H26 Ba4 N4 O23'
_chemical_formula_weight         1335.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.9214(15)
_cell_length_b                   10.4575(12)
_cell_length_c                   14.1666(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.894(2)
_cell_angle_gamma                90
_cell_volume                     1909.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8113
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    4.164
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9888
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3709
_reflns_number_gt                3492
_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       SMART(Bruker,2002)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0398P)²+2.9203P] 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         3709
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_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 0.7500 0.35329(3) 0.2500 0.02158(9) Uani 1 2 d S T P . .
Ba2 Ba 1.02129(2) 0.29378(2) 0.42956(2) 0.01820(8) Uani 1 1 d . . . . .
Ba3 Ba 1.2500 0.14543(3) 0.2500 0.01654(9) Uani 1 2 d S T P . .
O1 O 0.8928(2) 1.1593(3) 0.2892(2) 0.0272(6) Uani 1 1 d . . . . .
O2 O 1.0482(2) 1.0671(3) 0.2919(2) 0.0311(7) Uani 1 1 d . . . . .
O3 O 0.6371(2) 0.9020(4) 0.0268(3) 0.0456(9) Uani 1 1 d . . . . .
O4 O 0.7345(2) 0.7889(3) -0.0636(2) 0.0275(6) Uani 1 1 d . . . . .
O5 O 1.3179(2) 0.6294(3) -0.0742(2) 0.0360(7) Uani 1 1 d . . . . .
O6 O 1.3827(2) 0.5247(3) 0.0513(2) 0.0328(7) Uani 1 1 d . . . . .
O7 O 0.9587(2) 0.4384(3) 0.2583(2) 0.0293(6) Uani 1 1 d . . . . .
O8 O 1.1104(2) 0.3402(3) 0.2546(2) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.7500 0.6143(6) 0.2500 0.098(3) Uani 1 2 d S T P . .
H9 H 0.7262 0.6449 0.1884 0.148 Uiso 1 1 d R U . . .
O10 O 1.0737(4) 0.3190(5) 0.6398(3) 0.0782(14) Uani 1 1 d . . . . .
H10A H 1.0500 0.2442 0.6712 0.117 Uiso 1 1 d R U . . .
H10B H 1.0399 0.3933 0.6629 0.117 Uiso 1 1 d R U . . .
O11 O 1.1998(3) -0.0681(4) 0.1427(3) 0.0594(11) Uani 1 1 d . . . . .
H11A H 1.2563 -0.1277 0.1482 0.089 Uiso 1 1 d R U . . .
H11B H 1.1389 -0.1071 0.1652 0.089 Uiso 1 1 d R U . . .
O12 O 0.9018(4) 0.1376(4) 0.5530(4) 0.0776(14) Uani 1 1 d . . . . .
H12B H 0.8803 0.0608 0.5202 0.116 Uiso 1 1 d R U . . .
H12C H 0.9439 0.1161 0.6092 0.116 Uiso 1 1 d R U . . .
N1 N 0.9775(2) 0.9230(3) 0.1304(2) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.9142(2) 0.8648(3) 0.0644(2) 0.0181(6) Uani 1 1 d . . . . .
C1 C 0.9560(3) 1.0810(3) 0.2585(3) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.9154(3) 0.9985(3) 0.1787(3) 0.0192(7) Uani 1 1 d . . . . .
C3 C 0.8128(3) 0.9882(4) 0.1420(3) 0.0254(8) Uani 1 1 d . . . . .
H3 H 0.7556 1.0313 0.1626 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8137(3) 0.9008(4) 0.0691(3) 0.0216(8) Uani 1 1 d . . . . .
C5 C 0.7231(3) 0.8588(4) 0.0058(3) 0.0284(9) Uani 1 1 d . . . . .
C6 C 0.9589(3) 0.7813(3) -0.0051(3) 0.0217(8) Uani 1 1 d . . . . .
H6A H 0.9939 0.8336 -0.0498 0.026 Uiso 1 1 calc R U . . .
H6B H 0.9034 0.7355 -0.0401 0.026 Uiso 1 1 calc R U . . .
C7 C 1.0349(3) 0.6861(3) 0.0393(3) 0.0185(7) Uani 1 1 d . . . . .
C8 C 1.0069(3) 0.6034(3) 0.1101(3) 0.0194(7) Uani 1 1 d . . . . .
H8 H 0.9405 0.6077 0.1314 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0779(3) 0.5138(3) 0.1495(3) 0.0186(7) Uani 1 1 d . . . . .
C10 C 1.1773(3) 0.5064(3) 0.1174(3) 0.0199(7) Uani 1 1 d . . . . .
H10 H 1.2252 0.4482 0.1441 0.024 Uiso 1 1 calc R U . . .
C11 C 1.2041(3) 0.5874(3) 0.0448(2) 0.0174(7) Uani 1 1 d . . . . .
C12 C 1.1329(3) 0.6759(4) 0.0069(3) 0.0192(7) Uani 1 1 d . . . . .
H12 H 1.1516 0.7296 -0.0414 0.023 Uiso 1 1 calc R U . . .
C13 C 1.3092(3) 0.5786(3) 0.0057(3) 0.0198(7) Uani 1 1 d . . . . .
C14 C 1.0472(3) 0.4236(3) 0.2253(3) 0.0179(7) 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 2.590(3) 4_566 ?
Ba1 O5 2.590(3) 3_765 ?
Ba1 O9 2.729(6) . ?
Ba1 O1 2.773(3) 2_645 ?
Ba1 O1 2.773(3) 1_545 ?
Ba1 O7 2.835(3) . ?
Ba1 O7 2.835(3) 2_655 ?
Ba1 Ba2 4.2350(4) 2_655 ?
Ba1 Ba2 4.2350(4) . ?
Ba2 O6 2.720(3) 2_755 ?
Ba2 O5 2.745(3) 4_566 ?
Ba2 O3 2.838(3) 4_666 ?
Ba2 O8 2.845(3) . ?
Ba2 O1 2.871(3) 1_545 ?
Ba2 O4 2.883(3) 4_666 ?
Ba2 O12 2.911(5) . ?
Ba2 O7 2.926(3) . ?
Ba2 O10 3.020(5) . ?
Ba2 O2 3.105(3) 1_545 ?
Ba2 C5 3.183(4) 4_666 ?
Ba2 O6 3.194(3) 4_566 ?
Ba3 O8 2.724(3) 2_755 ?
Ba3 O8 2.724(3) . ?
Ba3 O4 2.749(3) 4_666 ?
Ba3 O4 2.749(3) 3_765 ?
Ba3 O11 2.753(3) . ?
Ba3 O11 2.754(3) 2_755 ?
Ba3 O2 2.834(3) 1_545 ?
Ba3 O2 2.834(3) 2_745 ?
Ba3 Ba2 4.3165(4) 2_755 ?
O1 C1 1.254(5) . ?
O1 Ba1 2.774(3) 1_565 ?
O1 Ba2 2.871(3) 1_565 ?
O2 C1 1.260(5) . ?
O2 Ba3 2.834(3) 1_565 ?
O2 Ba2 3.105(3) 1_565 ?
O3 C5 1.254(5) . ?
O3 Ba2 2.838(3) 4_565 ?
O4 C5 1.241(5) . ?
O4 Ba3 2.749(3) 3_765 ?
O4 Ba2 2.883(3) 4_565 ?
O5 C13 1.262(5) . ?
O5 Ba1 2.590(3) 3_765 ?
O5 Ba2 2.745(3) 4_665 ?
O6 C13 1.247(5) . ?
O6 Ba2 2.720(3) 2_755 ?
O6 Ba2 3.194(3) 4_665 ?
O7 C14 1.274(4) . ?
O8 C14 1.246(4) . ?
O9 H9 0.9600 . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9600 . ?
O11 H11A 0.9600 . ?
O11 H11B 0.9600 . ?
O12 H12B 0.9600 . ?
O12 H12C 0.9600 . ?
N1 N2 1.345(4) . ?
N1 C2 1.344(5) . ?
N2 C4 1.358(5) . ?
N2 C6 1.464(5) . ?
C1 C2 1.489(5) . ?
C1 Ba2 3.355(4) 1_565 ?
C2 C3 1.395(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.492(5) . ?
C5 Ba2 3.183(4) 4_565 ?
C6 C7 1.506(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.379(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.401(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 C14 1.503(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 C13 1.504(5) . ?
C12 H12 0.9300 . ?
C13 Ba2 3.295(3) 4_665 ?

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 O5 171.98(16) 4_566 3_765 ?
O5 Ba1 O9 85.99(8) 4_566 . ?
O5 Ba1 O9 85.99(8) 3_765 . ?
O5 Ba1 O1 114.90(9) 4_566 2_645 ?
O5 Ba1 O1 71.41(9) 3_765 2_645 ?
O9 Ba1 O1 137.02(6) . 2_645 ?
O5 Ba1 O1 71.41(9) 4_566 1_545 ?
O5 Ba1 O1 114.90(9) 3_765 1_545 ?
O9 Ba1 O1 137.02(6) . 1_545 ?
O1 Ba1 O1 85.97(11) 2_645 1_545 ?
O5 Ba1 O7 71.26(9) 4_566 . ?
O5 Ba1 O7 106.10(9) 3_765 . ?
O9 Ba1 O7 71.69(6) . . ?
O1 Ba1 O7 148.91(8) 2_645 . ?
O1 Ba1 O7 66.62(8) 1_545 . ?
O5 Ba1 O7 106.10(9) 4_566 2_655 ?
O5 Ba1 O7 71.26(9) 3_765 2_655 ?
O9 Ba1 O7 71.69(6) . 2_655 ?
O1 Ba1 O7 66.62(8) 2_645 2_655 ?
O1 Ba1 O7 148.91(9) 1_545 2_655 ?
O7 Ba1 O7 143.39(12) . 2_655 ?
O5 Ba1 Ba2 143.18(6) 4_566 2_655 ?
O5 Ba1 Ba2 38.74(6) 3_765 2_655 ?
O9 Ba1 Ba2 98.450(5) . 2_655 ?
O1 Ba1 Ba2 42.26(6) 2_645 2_655 ?
O1 Ba1 Ba2 121.68(6) 1_545 2_655 ?
O7 Ba1 Ba2 144.82(6) . 2_655 ?
O7 Ba1 Ba2 43.53(6) 2_655 2_655 ?
O5 Ba1 Ba2 38.74(6) 4_566 . ?
O5 Ba1 Ba2 143.18(6) 3_765 . ?
O9 Ba1 Ba2 98.449(5) . . ?
O1 Ba1 Ba2 121.68(6) 2_645 . ?
O1 Ba1 Ba2 42.26(6) 1_545 . ?
O7 Ba1 Ba2 43.53(6) . . ?
O7 Ba1 Ba2 144.82(6) 2_655 . ?
Ba2 Ba1 Ba2 163.101(11) 2_655 . ?
O6 Ba2 O5 99.87(9) 2_755 4_566 ?
O6 Ba2 O3 111.75(10) 2_755 4_666 ?
O5 Ba2 O3 133.90(10) 4_566 4_666 ?
O6 Ba2 O8 74.14(9) 2_755 . ?
O5 Ba2 O8 112.12(8) 4_566 . ?
O3 Ba2 O8 108.35(9) 4_666 . ?
O6 Ba2 O1 137.94(9) 2_755 1_545 ?
O5 Ba2 O1 67.80(8) 4_566 1_545 ?
O3 Ba2 O1 104.12(10) 4_666 1_545 ?
O8 Ba2 O1 74.28(9) . 1_545 ?
O6 Ba2 O4 80.50(8) 2_755 4_666 ?
O5 Ba2 O4 179.07(9) 4_566 4_666 ?
O3 Ba2 O4 45.23(8) 4_666 4_666 ?
O8 Ba2 O4 68.80(8) . 4_666 ?
O1 Ba2 O4 112.50(8) 1_545 4_666 ?
O6 Ba2 O12 134.02(13) 2_755 . ?
O5 Ba2 O12 68.27(12) 4_566 . ?
O3 Ba2 O12 65.63(11) 4_666 . ?
O8 Ba2 O12 151.84(13) . . ?
O1 Ba2 O12 80.56(13) 1_545 . ?
O4 Ba2 O12 110.86(11) 4_666 . ?
O6 Ba2 O7 73.86(9) 2_755 . ?
O5 Ba2 O7 67.81(8) 4_566 . ?
O3 Ba2 O7 151.96(10) 4_666 . ?
O8 Ba2 O7 45.15(8) . . ?
O1 Ba2 O7 64.19(9) 1_545 . ?
O4 Ba2 O7 113.13(8) 4_666 . ?
O12 Ba2 O7 131.31(11) . . ?
O6 Ba2 O10 75.76(12) 2_755 . ?
O5 Ba2 O10 98.27(12) 4_566 . ?
O3 Ba2 O10 60.58(12) 4_666 . ?
O8 Ba2 O10 140.11(13) . . ?
O1 Ba2 O10 143.73(13) 1_545 . ?
O4 Ba2 O10 80.97(12) 4_666 . ?
O12 Ba2 O10 63.21(16) . . ?
O7 Ba2 O10 143.44(11) . . ?
O6 Ba2 O2 132.14(8) 2_755 1_545 ?
O5 Ba2 O2 111.05(8) 4_566 1_545 ?
O3 Ba2 O2 71.10(10) 4_666 1_545 ?
O8 Ba2 O2 60.90(8) . 1_545 ?
O1 Ba2 O2 43.51(7) 1_545 1_545 ?
O4 Ba2 O2 69.18(7) 4_666 1_545 ?
O12 Ba2 O2 92.05(12) . 1_545 ?
O7 Ba2 O2 84.85(9) . 1_545 ?
O10 Ba2 O2 131.22(11) . 1_545 ?
O6 Ba2 C5 93.08(10) 2_755 4_666 ?
O5 Ba2 C5 156.16(10) 4_566 4_666 ?
O3 Ba2 C5 23.15(10) 4_666 4_666 ?
O8 Ba2 C5 90.59(9) . 4_666 ?
O1 Ba2 C5 114.29(10) 1_545 4_666 ?
O4 Ba2 C5 22.92(9) 4_666 4_666 ?
O12 Ba2 C5 88.33(12) . 4_666 ?
O7 Ba2 C5 135.59(9) . 4_666 ?
O10 Ba2 C5 65.52(13) . 4_666 ?
O2 Ba2 C5 72.91(10) 1_545 4_666 ?
O6 Ba2 O6 71.76(9) 2_755 4_566 ?
O5 Ba2 O6 42.74(8) 4_566 4_566 ?
O3 Ba2 O6 117.59(10) 4_666 4_566 ?
O8 Ba2 O6 130.09(8) . 4_566 ?
O1 Ba2 O6 110.27(7) 1_545 4_566 ?
O4 Ba2 O6 136.84(8) 4_666 4_566 ?
O12 Ba2 O6 70.69(12) . 4_566 ?
O7 Ba2 O6 90.40(8) . 4_566 ?
O10 Ba2 O6 60.80(11) . 4_566 ?
O2 Ba2 O6 152.11(7) 1_545 4_566 ?
C5 Ba2 O6 126.24(10) 4_666 4_566 ?
O8 Ba3 O8 83.23(12) 2_755 . ?
O8 Ba3 O4 85.85(8) 2_755 4_666 ?
O8 Ba3 O4 72.49(8) . 4_666 ?
O8 Ba3 O4 72.49(8) 2_755 3_765 ?
O8 Ba3 O4 85.85(8) . 3_765 ?
O4 Ba3 O4 151.08(11) 4_666 3_765 ?
O8 Ba3 O11 136.45(10) 2_755 . ?
O8 Ba3 O11 119.18(10) . . ?
O4 Ba3 O11 134.66(11) 4_666 . ?
O4 Ba3 O11 72.66(12) 3_765 . ?
O8 Ba3 O11 119.18(10) 2_755 2_755 ?
O8 Ba3 O11 136.45(10) . 2_755 ?
O4 Ba3 O11 72.66(12) 4_666 2_755 ?
O4 Ba3 O11 134.66(11) 3_765 2_755 ?
O11 Ba3 O11 71.7(2) . 2_755 ?
O8 Ba3 O2 147.27(8) 2_755 1_545 ?
O8 Ba3 O2 65.87(8) . 1_545 ?
O4 Ba3 O2 75.11(8) 4_666 1_545 ?
O4 Ba3 O2 113.66(8) 3_765 1_545 ?
O11 Ba3 O2 72.26(10) . 1_545 ?
O11 Ba3 O2 80.55(10) 2_755 1_545 ?
O8 Ba3 O2 65.87(8) 2_755 2_745 ?
O8 Ba3 O2 147.27(8) . 2_745 ?
O4 Ba3 O2 113.66(8) 4_666 2_745 ?
O4 Ba3 O2 75.11(8) 3_765 2_745 ?
O11 Ba3 O2 80.55(10) . 2_745 ?
O11 Ba3 O2 72.26(10) 2_755 2_745 ?
O2 Ba3 O2 146.38(12) 1_545 2_745 ?
O8 Ba3 Ba2 103.07(6) 2_755 . ?
O8 Ba3 Ba2 40.22(6) . . ?
O4 Ba3 Ba2 41.12(6) 4_666 . ?
O4 Ba3 Ba2 125.02(6) 3_765 . ?
O11 Ba3 Ba2 118.13(8) . . ?
O11 Ba3 Ba2 96.39(9) 2_755 . ?
O2 Ba3 Ba2 45.91(6) 1_545 . ?
O2 Ba3 Ba2 154.65(6) 2_745 . ?
O8 Ba3 Ba2 40.22(6) 2_755 2_755 ?
O8 Ba3 Ba2 103.07(6) . 2_755 ?
O4 Ba3 Ba2 125.02(6) 4_666 2_755 ?
O4 Ba3 Ba2 41.12(6) 3_765 2_755 ?
O11 Ba3 Ba2 96.39(9) . 2_755 ?
O11 Ba3 Ba2 118.13(8) 2_755 2_755 ?
O2 Ba3 Ba2 154.65(6) 1_545 2_755 ?
O2 Ba3 Ba2 45.91(6) 2_745 2_755 ?
Ba2 Ba3 Ba2 137.872(11) . 2_755 ?
C1 O1 Ba1 148.0(3) . 1_565 ?
C1 O1 Ba2 101.6(2) . 1_565 ?
Ba1 O1 Ba2 97.22(8) 1_565 1_565 ?
C1 O2 Ba3 138.5(3) . 1_565 ?
C1 O2 Ba2 90.2(2) . 1_565 ?
Ba3 O2 Ba2 93.13(8) 1_565 1_565 ?
C5 O3 Ba2 94.1(3) . 4_565 ?
C5 O4 Ba3 129.3(3) . 3_765 ?
C5 O4 Ba2 92.2(2) . 4_565 ?
Ba3 O4 Ba2 100.03(8) 3_765 4_565 ?
C13 O5 Ba1 147.8(3) . 3_765 ?
C13 O5 Ba2 104.5(2) . 4_665 ?
Ba1 O5 Ba2 105.06(9) 3_765 4_665 ?
C13 O6 Ba2 141.2(3) . 2_755 ?
C13 O6 Ba2 83.5(2) . 4_665 ?
Ba2 O6 Ba2 108.24(9) 2_755 4_665 ?
C14 O7 Ba1 145.3(3) . . ?
C14 O7 Ba2 92.1(2) . . ?
Ba1 O7 Ba2 94.62(8) . . ?
C14 O8 Ba3 159.3(2) . . ?
C14 O8 Ba2 96.6(2) . . ?
Ba3 O8 Ba2 101.59(8) . . ?
Ba1 O9 H9 109.5 . . ?
Ba2 O10 H10A 109.2 . . ?
Ba2 O10 H10B 109.3 . . ?
H10A O10 H10B 109.5 . . ?
Ba3 O11 H11A 109.4 . . ?
Ba3 O11 H11B 109.3 . . ?
H11A O11 H11B 109.5 . . ?
Ba2 O12 H12B 109.1 . . ?
Ba2 O12 H12C 109.6 . . ?
H12B O12 H12C 109.5 . . ?
N2 N1 C2 105.3(3) . . ?
N1 N2 C4 112.2(3) . . ?
N1 N2 C6 119.2(3) . . ?
C4 N2 C6 128.4(3) . . ?
O1 C1 O2 124.5(3) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 Ba2 56.94(19) . 1_565 ?
O2 C1 Ba2 67.7(2) . 1_565 ?
C2 C1 Ba2 172.3(2) . 1_565 ?
N1 C2 C3 110.5(3) . . ?
N1 C2 C1 122.4(3) . . ?
C3 C2 C1 127.1(3) . . ?
C4 C3 C2 105.9(3) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 C3 106.1(3) . . ?
N2 C4 C5 127.0(3) . . ?
C3 C4 C5 126.9(3) . . ?
O4 C5 O3 123.7(4) . . ?
O4 C5 C4 121.3(4) . . ?
O3 C5 C4 114.9(4) . . ?
O4 C5 Ba2 64.8(2) . 4_565 ?
O3 C5 Ba2 62.8(2) . 4_565 ?
C4 C5 Ba2 160.6(3) . 4_565 ?
N2 C6 C7 112.9(3) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 C6 119.9(3) . . ?
C8 C7 C6 121.2(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 119.4(3) . . ?
C8 C9 C14 120.5(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 C13 119.3(3) . . ?
C10 C11 C13 120.7(3) . . ?
C7 C12 C11 121.5(3) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O6 C13 O5 122.9(3) . . ?
O6 C13 C11 120.8(3) . . ?
O5 C13 C11 116.3(3) . . ?
O6 C13 Ba2 74.4(2) . 4_665 ?
O5 C13 Ba2 53.76(19) . 4_665 ?
C11 C13 Ba2 152.6(2) . 4_665 ?
O8 C14 O7 123.2(3) . . ?
O8 C14 C9 118.6(3) . . ?
O7 C14 C9 118.2(3) . . ?
O8 C14 Ba2 60.94(19) . . ?
O7 C14 Ba2 64.72(19) . . ?
C9 C14 Ba2 162.1(2) . . ?

_refine_diff_density_max         1.439
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.135


