# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1585172'
_audit_update_record             
;
2017-11-13 deposited with the CCDC.
2018-02-12 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            'C64 H62 N30 O30 S4'
_chemical_formula_weight         1859.67

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   12.606(3)
_cell_length_b                   30.281(7)
_cell_length_c                   10.549(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.051(5)
_cell_angle_gamma                90
_cell_volume                     3965.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4045
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8720
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_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             3532
_reflns_number_gt                2746
_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)+(0.1190P)²+13.9373P] 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         3532
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 69.7 16.9
2 0.000 0.500 0.000 69.7 16.9
3 0.000 0.000 0.500 124.4 4.9
4 0.500 0.500 0.500 124.4 4.9
_platon_squeeze_details          
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed two H2O per formula unit. This valueis calculated based upon volume/count_electrons analysis.
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.
;


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
C1 C 0.2338(5) 0.5000 0.1879(5) 0.0324(13) Uani 1 2 d S T P . .
C2 C 0.1297(4) 0.5000 0.5063(5) 0.0248(11) Uani 1 2 d S T P . .
C3 C 0.1309(3) 0.58087(12) 0.4800(4) 0.0270(8) Uani 1 1 d . . . . .
H3A H 0.1211 0.5806 0.5711 0.032 Uiso 1 1 calc R U . . .
H3B H 0.0738 0.5998 0.4316 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1996(3) 0.57984(13) 0.1741(3) 0.0310(9) Uani 1 1 d . . . . .
H4A H 0.2242 0.5760 0.0907 0.037 Uiso 1 1 calc R U . . .
H4B H 0.1288 0.5949 0.1570 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3076(3) 0.60907(12) 0.5840(4) 0.0260(8) Uani 1 1 d . . . . .
C6 C 0.3807(3) 0.61442(13) 0.2404(4) 0.0300(9) Uani 1 1 d . . . . .
C7 C 0.2509(3) 0.62944(12) 0.3689(3) 0.0260(8) Uani 1 1 d . . . . .
H7A H 0.1895 0.6506 0.3465 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3573(3) 0.65397(12) 0.4240(3) 0.0247(8) Uani 1 1 d . . . . .
H8 H 0.3469 0.6867 0.4233 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5374(3) 0.65777(13) 0.3463(4) 0.0286(8) Uani 1 1 d . . . . .
H9A H 0.5606 0.6536 0.2621 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5366 0.6899 0.3633 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2174(3) 0.71119(12) 0.7346(3) 0.0227(8) Uani 1 1 d . . . . .
C11 C 0.2997(3) 0.74184(12) 0.7638(3) 0.0247(8) Uani 1 1 d . . . . .
H11 H 0.3099 0.7635 0.7019 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3678(3) 0.74120(13) 0.8836(3) 0.0253(8) Uani 1 1 d . . . . .
C13 C 0.2056(3) 0.67968(12) 0.8271(3) 0.0271(8) Uani 1 1 d . . . . .
C14 C 0.3549(3) 0.70949(14) 0.9744(4) 0.0320(9) Uani 1 1 d . . . . .
H14 H 0.4012 0.7092 1.0557 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2742(3) 0.67833(14) 0.9456(4) 0.0322(9) Uani 1 1 d . . . . .
H15 H 0.2655 0.6561 1.0065 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1460(3) 0.71566(12) 0.6036(3) 0.0226(8) Uani 1 1 d . . . . .
C17 C 0.0980(3) 0.52577(12) 0.2950(3) 0.0259(8) Uani 1 1 d . . . . .
H17 H 0.0278 0.5380 0.2498 0.031 Uiso 1 1 calc R U . . .
N1 N 0.1858(3) 0.53653(10) 0.2280(3) 0.0276(7) Uani 1 1 d . . . . .
N2 N 0.1173(3) 0.53644(10) 0.4299(3) 0.0270(7) Uani 1 1 d . . . . .
N3 N 0.2756(3) 0.60788(11) 0.2559(3) 0.0296(7) Uani 1 1 d . . . . .
N4 N 0.4289(2) 0.64060(11) 0.3381(3) 0.0288(7) Uani 1 1 d . . . . .
N5 N 0.2348(2) 0.60038(10) 0.4730(3) 0.0263(7) Uani 1 1 d . . . . .
N6 N 0.3841(3) 0.63697(10) 0.5541(3) 0.0276(7) Uani 1 1 d . . . . .
N7 N 0.1216(3) 0.64599(11) 0.8010(3) 0.0315(8) Uani 1 1 d . . . . .
N8 N 0.3810(6) 0.5482(2) 0.9171(5) 0.0307(15) Uani 0.5 1 d . . P . .
H8D H 0.3568 0.5625 0.8444 0.037 Uiso 0.5 1 d R U P . .
H8A H 0.3340 0.5479 0.9698 0.046 Uiso 0.5 1 d R U P . .
H8B H 0.3973 0.5196 0.8977 0.046 Uiso 0.5 1 d R U P . .
H8C H 0.4439 0.5608 0.9567 0.046 Uiso 0.5 1 d R U P . .
O1 O 0.4211(2) 0.60024(10) 0.1516(3) 0.0403(7) Uani 1 1 d . . . . .
O2 O 0.3074(4) 0.5000 0.1262(4) 0.0438(11) Uani 1 2 d S T P . .
O3 O 0.1440(3) 0.5000 0.6248(3) 0.0369(10) Uani 1 2 d S T P . .
O4 O 0.3031(2) 0.59420(10) 0.6902(3) 0.0377(7) Uani 1 1 d . . . . .
O5 O 0.1765(2) 0.70085(11) 0.5091(2) 0.0406(8) Uani 1 1 d . . . . .
O6 O 0.0605(2) 0.73856(9) 0.6049(2) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.0240 0.7391 0.5292 0.037 Uiso 0.5 1 d R U P . .
O7 O 0.0664(2) 0.64498(10) 0.6932(3) 0.0401(7) Uani 1 1 d . . . . .
O8 O 0.1080(3) 0.62131(12) 0.8870(3) 0.0600(10) Uani 1 1 d . . . . .
S1 S 0.46902(8) 0.78237(4) 0.90479(9) 0.0323(3) 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
C1 O2 1.223(7) . ?
C1 N1 1.363(5) 6_565 ?
C1 N1 1.363(5) . ?
C2 O3 1.232(6) . ?
C2 N2 1.359(4) 6_565 ?
C2 N2 1.359(4) . ?
C3 N2 1.445(5) . ?
C3 N5 1.450(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.447(5) . ?
C4 N1 1.452(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O4 1.218(5) . ?
C5 N6 1.360(5) . ?
C5 N5 1.381(5) . ?
C6 O1 1.220(5) . ?
C6 N4 1.357(5) . ?
C6 N3 1.378(5) . ?
C7 N3 1.441(5) . ?
C7 N5 1.449(5) . ?
C7 C8 1.555(5) . ?
C7 H7A 1.0000 . ?
C8 N4 1.445(5) . ?
C8 N6 1.449(5) . ?
C8 H8 1.0000 . ?
C9 N6 1.455(5) 2_656 ?
C9 N4 1.452(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.386(5) . ?
C10 C13 1.391(5) . ?
C10 C16 1.518(5) . ?
C11 C12 1.398(5) . ?
C11 H11 0.9500 . ?
C12 C14 1.386(5) . ?
C12 S1 1.770(4) . ?
C13 C15 1.390(5) . ?
C13 N7 1.462(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 O5 1.215(4) . ?
C16 O6 1.283(4) . ?
C17 N2 1.438(5) . ?
C17 N1 1.451(5) . ?
C17 C17 1.560(7) 6_565 ?
C17 H17 1.0000 . ?
N6 C9 1.455(5) 2_656 ?
N7 O8 1.211(4) . ?
N7 O7 1.226(4) . ?
N8 H8D 0.8869 . ?
N8 H8A 0.8799 . ?
N8 H8B 0.9207 . ?
N8 H8C 0.9138 . ?
O6 H6 0.8494 . ?
S1 S1 2.0241(18) 2_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
O2 C1 N1 125.8(2) . 6_565 ?
O2 C1 N1 125.7(2) . . ?
N1 C1 N1 108.5(5) 6_565 . ?
O3 C2 N2 125.7(2) . 6_565 ?
O3 C2 N2 125.7(2) . . ?
N2 C2 N2 108.5(4) 6_565 . ?
N2 C3 N5 114.3(3) . . ?
N2 C3 H3A 108.7 . . ?
N5 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
N5 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 N1 114.1(3) . . ?
N3 C4 H4A 108.7 . . ?
N1 C4 H4A 108.7 . . ?
N3 C4 H4B 108.7 . . ?
N1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O4 C5 N6 126.3(4) . . ?
O4 C5 N5 125.3(3) . . ?
N6 C5 N5 108.4(3) . . ?
O1 C6 N4 126.7(4) . . ?
O1 C6 N3 125.5(4) . . ?
N4 C6 N3 107.8(3) . . ?
N3 C7 N5 115.5(3) . . ?
N3 C7 C8 103.2(3) . . ?
N5 C7 C8 103.5(3) . . ?
N3 C7 H7A 111.3 . . ?
N5 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
N4 C8 N6 115.2(3) . . ?
N4 C8 C7 103.0(3) . . ?
N6 C8 C7 103.2(3) . . ?
N4 C8 H8 111.6 . . ?
N6 C8 H8 111.6 . . ?
C7 C8 H8 111.6 . . ?
N6 C9 N4 113.8(3) 2_656 . ?
N6 C9 H9A 108.8 2_656 . ?
N4 C9 H9A 108.8 . . ?
N6 C9 H9B 108.8 2_656 . ?
N4 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C13 118.1(3) . . ?
C11 C10 C16 116.4(3) . . ?
C13 C10 C16 125.5(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C14 C12 C11 120.4(3) . . ?
C14 C12 S1 124.7(3) . . ?
C11 C12 S1 114.8(3) . . ?
C10 C13 C15 121.7(3) . . ?
C10 C13 N7 120.6(3) . . ?
C15 C13 N7 117.7(3) . . ?
C15 C14 C12 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C12 C14 H14 120.3 . . ?
C14 C15 C13 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C13 C15 H15 120.1 . . ?
O5 C16 O6 126.6(3) . . ?
O5 C16 C10 119.4(3) . . ?
O6 C16 C10 113.8(3) . . ?
N2 C17 N1 114.8(3) . . ?
N2 C17 C17 102.99(19) . 6_565 ?
N1 C17 C17 102.98(19) . 6_565 ?
N2 C17 H17 111.8 . . ?
N1 C17 H17 111.8 . . ?
C17 C17 H17 111.8 6_565 . ?
C1 N1 C4 121.4(3) . . ?
C1 N1 C17 112.7(3) . . ?
C4 N1 C17 123.2(3) . . ?
C2 N2 C17 112.7(3) . . ?
C2 N2 C3 123.0(3) . . ?
C17 N2 C3 124.1(3) . . ?
C6 N3 C4 124.3(3) . . ?
C6 N3 C7 112.6(3) . . ?
C4 N3 C7 122.9(3) . . ?
C6 N4 C8 113.2(3) . . ?
C6 N4 C9 123.2(3) . . ?
C8 N4 C9 123.2(3) . . ?
C5 N5 C3 120.5(3) . . ?
C5 N5 C7 111.5(3) . . ?
C3 N5 C7 122.2(3) . . ?
C5 N6 C8 112.5(3) . . ?
C5 N6 C9 121.4(3) . 2_656 ?
C8 N6 C9 123.2(3) . 2_656 ?
O8 N7 O7 123.2(3) . . ?
O8 N7 C13 118.9(3) . . ?
O7 N7 C13 117.9(3) . . ?
H8D N8 H8A 112.6 . . ?
H8D N8 H8B 108.8 . . ?
H8A N8 H8B 109.4 . . ?
H8D N8 H8C 109.4 . . ?
H8A N8 H8C 110.0 . . ?
H8B N8 H8C 106.5 . . ?
C16 O6 H6 108.5 . . ?
C12 S1 S1 105.69(12) . 2_657 ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.089


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1585173'
_audit_update_record             
;
2017-11-13 deposited with the CCDC.
2018-02-12 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         'C36 H40 Ba N24 O14, 2(C14 H7 N2 O8 S2)'
_chemical_formula_sum            'C64 H54 Ba N28 O30 S4'
_chemical_formula_weight         1960.93

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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   12.5723(19)
_cell_length_b                   30.869(5)
_cell_length_c                   9.9896(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.247(4)
_cell_angle_gamma                90
_cell_volume                     3846.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3754
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.29

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10205
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3446
_reflns_number_gt                2508
_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       '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)+(0.0491P)²+21.4355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3446
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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 0.5000 0.01485(4) 0.5000 0.0684(5) Uani 0.5 2 d S T P . .
C1 C 0.3920(5) 0.1064(2) -0.2675(8) 0.0701(19) Uani 1 1 d . . . . .
C2 C 0.5450(4) 0.1506(2) -0.1615(9) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.5718 0.1453 -0.2490 0.112 Uiso 1 1 calc R U . . .
H2B H 0.5421 0.1824 -0.1485 0.112 Uiso 1 1 calc R U . . .
C3 C 0.6998(5) 0.1048(2) -0.0845(9) 0.0661(19) Uani 1 1 d . . . . .
C4 C 0.6379(4) 0.14827(19) 0.0801(9) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.6447 0.1805 0.0825 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7443(4) 0.12568(17) 0.1411(8) 0.0644(18) Uani 1 1 d . . . . .
H5 H 0.8025 0.1472 0.1677 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8727(4) 0.07903(17) 0.0269(6) 0.0519(14) Uani 1 1 d . . . . .
H6A H 0.8879 0.0784 -0.0679 0.062 Uiso 1 1 calc R U . . .
H6B H 0.9280 0.0973 0.0788 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7896(5) 0.0781(2) 0.3456(7) 0.0652(18) Uani 1 1 d . . . . .
H7A H 0.7607 0.0749 0.4328 0.078 Uiso 1 1 calc R U . . .
H7B H 0.8574 0.0946 0.3630 0.078 Uiso 1 1 calc R U . . .
C8 C 0.8710(5) 0.0000 -0.0006(7) 0.0392(16) Uani 1 2 d S T P . .
C9 C 0.9007(4) 0.02518(15) 0.2202(5) 0.0400(11) Uani 1 1 d . . . . .
H9 H 0.9707 0.0372 0.2633 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7649(6) 0.0000 0.3412(8) 0.0523(19) Uani 1 2 d S T P . .
C11 C 0.8013(3) 0.17881(16) 0.6737(5) 0.0389(11) Uani 1 1 d . . . . .
C12 C 0.7866(3) 0.21038(15) 0.7685(5) 0.0347(11) Uani 1 1 d . . . . .
C13 C 0.7022(3) 0.23867(15) 0.7381(5) 0.0363(11) Uani 1 1 d . . . . .
H13 H 0.6900 0.2606 0.8012 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6347(4) 0.23586(15) 0.6169(5) 0.0378(11) Uani 1 1 d . . . . .
C15 C 0.6506(4) 0.20418(18) 0.5246(5) 0.0476(13) Uani 1 1 d . . . . .
H15 H 0.6042 0.2020 0.4422 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7344(4) 0.17587(18) 0.5531(5) 0.0480(13) Uani 1 1 d . . . . .
H16 H 0.7466 0.1541 0.4896 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8567(4) 0.21674(16) 0.9030(5) 0.0393(11) Uani 1 1 d . . . . .
N1 N 0.4363(4) 0.13315(18) -0.1679(7) 0.0779(18) Uani 1 1 d . . . . .
N2 N 0.6202(3) 0.13235(17) -0.0550(7) 0.0738(17) Uani 1 1 d . . . . .
N3 N 0.7685(3) 0.09868(14) 0.0315(5) 0.0556(13) Uani 1 1 d . . . . .
N4 N 0.7152(4) 0.10264(16) 0.2562(6) 0.0652(15) Uani 1 1 d . . . . .
N5 N 0.8812(3) 0.03565(13) 0.0802(4) 0.0426(10) Uani 1 1 d . . . . .
N6 N 0.8131(3) 0.03573(15) 0.2975(5) 0.0520(12) Uani 1 1 d . . . . .
N7 N 0.8886(3) 0.14712(14) 0.7000(5) 0.0453(10) Uani 1 1 d . . . . .
O1 O 0.4365(4) 0.0897(2) -0.3568(5) 0.0998(19) Uani 1 1 d . . . . .
O2 O 0.7085(3) 0.09022(17) -0.1946(6) 0.0809(14) Uani 1 1 d . . . . .
O3 O 0.8598(4) 0.0000 -0.1231(6) 0.0624(15) Uani 1 2 d S T P . .
O4 O 0.6907(5) 0.0000 0.4092(7) 0.083(2) Uani 1 2 d S T P . .
O5 O 0.9040(4) 0.12184(16) 0.6127(5) 0.0845(15) Uani 1 1 d . . . . .
O6 O 0.9428(3) 0.14782(12) 0.8096(4) 0.0596(10) Uani 1 1 d . . . . .
O7 O 0.9350(3) 0.24237(11) 0.8973(3) 0.0475(9) Uani 1 1 d . . . . .
O8 O 0.8290(3) 0.19986(14) 1.0034(4) 0.0601(11) Uani 1 1 d . . . . .
O1W O 0.6355(7) 0.0000 0.7183(8) 0.151(4) Uani 1 2 d S T P . .
H1W1 H 0.6521 -0.0283 0.7452 0.181 Uiso 1 1 d R U . . .
S1 S 0.52852(10) 0.27395(5) 0.59915(14) 0.0504(4) Uani 1 1 d . . . . .
H7 H 1.0000 0.243(4) 1.0000 0.14(4) Uiso 1 2 d S . P . .


_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 Ba1 0.917(2) 5_656 ?
Ba1 O1W 2.632(8) 5_656 ?
Ba1 O1W 2.632(8) . ?
Ba1 O4 2.707(6) 5_656 ?
Ba1 O4 2.707(6) . ?
Ba1 O1 2.882(7) 1_556 ?
Ba1 O1 2.882(7) 2_655 ?
C1 O1 1.226(9) . ?
C1 N1 1.356(9) . ?
C1 N4 1.371(7) 2_655 ?
C2 N2 1.446(8) . ?
C2 N1 1.463(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.206(8) . ?
C3 N3 1.369(8) . ?
C3 N2 1.373(8) . ?
C4 N2 1.427(9) . ?
C4 N1 1.436(9) 2_655 ?
C4 C5 1.563(8) . ?
C4 H4 1.0000 . ?
C5 N4 1.438(8) . ?
C5 N3 1.439(8) . ?
C5 H5 1.0000 . ?
C6 N5 1.440(6) . ?
C6 N3 1.449(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.428(8) . ?
C7 N6 1.437(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.214(8) . ?
C8 N5 1.361(6) . ?
C8 N5 1.361(6) 6 ?
C9 N5 1.426(6) . ?
C9 N6 1.459(6) . ?
C9 C9 1.555(9) 6 ?
C9 H9 1.0000 . ?
C10 O4 1.221(9) . ?
C10 N6 1.357(6) 6 ?
C10 N6 1.357(6) . ?
C11 C16 1.382(6) . ?
C11 C12 1.388(6) . ?
C11 N7 1.469(6) . ?
C12 C13 1.378(6) . ?
C12 C17 1.524(6) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 S1 1.771(5) . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O8 1.219(6) . ?
C17 O7 1.270(6) . ?
N1 C4 1.437(9) 2_655 ?
N4 C1 1.371(7) 2_655 ?
N7 O5 1.204(5) . ?
N7 O6 1.215(5) . ?
O1 Ba1 2.882(7) 1_554 ?
O4 Ba1 2.707(6) 5_656 ?
O7 H7 1.229(4) . ?
O1W Ba1 2.632(8) 5_656 ?
O1W H1W1 0.9300 . ?
S1 S1 2.020(3) 2_656 ?

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
Ba1 Ba1 O1W 79.97(4) 5_656 5_656 ?
Ba1 Ba1 O1W 79.97(4) 5_656 . ?
O1W Ba1 O1W 159.94(8) 5_656 . ?
Ba1 Ba1 O4 80.25(3) 5_656 5_656 ?
O1W Ba1 O4 74.9(2) 5_656 5_656 ?
O1W Ba1 O4 101.6(2) . 5_656 ?
Ba1 Ba1 O4 80.25(3) 5_656 . ?
O1W Ba1 O4 101.6(2) 5_656 . ?
O1W Ba1 O4 74.9(2) . . ?
O4 Ba1 O4 160.50(7) 5_656 . ?
Ba1 Ba1 O1 143.25(10) 5_656 1_556 ?
O1W Ba1 O1 111.10(15) 5_656 1_556 ?
O1W Ba1 O1 85.36(15) . 1_556 ?
O4 Ba1 O1 69.93(11) 5_656 1_556 ?
O4 Ba1 O1 127.92(13) . 1_556 ?
Ba1 Ba1 O1 143.25(10) 5_656 2_655 ?
O1W Ba1 O1 85.36(15) 5_656 2_655 ?
O1W Ba1 O1 111.10(15) . 2_655 ?
O4 Ba1 O1 127.92(13) 5_656 2_655 ?
O4 Ba1 O1 69.93(11) . 2_655 ?
O1 Ba1 O1 73.5(2) 1_556 2_655 ?
O1 C1 N1 127.5(6) . . ?
O1 C1 N4 124.5(8) . 2_655 ?
N1 C1 N4 107.9(7) . 2_655 ?
N2 C2 N1 114.2(5) . . ?
N2 C2 H2A 108.7 . . ?
N1 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O2 C3 N3 126.9(6) . . ?
O2 C3 N2 125.4(7) . . ?
N3 C3 N2 107.6(7) . . ?
N2 C4 N1 115.5(5) . 2_655 ?
N2 C4 C5 103.8(5) . . ?
N1 C4 C5 101.9(6) 2_655 . ?
N2 C4 H4 111.6 . . ?
N1 C4 H4 111.6 2_655 . ?
C5 C4 H4 111.6 . . ?
N4 C5 N3 114.9(4) . . ?
N4 C5 C4 103.9(5) . . ?
N3 C5 C4 102.4(5) . . ?
N4 C5 H5 111.6 . . ?
N3 C5 H5 111.6 . . ?
C4 C5 H5 111.6 . . ?
N5 C6 N3 113.7(4) . . ?
N5 C6 H6A 108.8 . . ?
N3 C6 H6A 108.8 . . ?
N5 C6 H6B 108.8 . . ?
N3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 N6 114.8(5) . . ?
N4 C7 H7A 108.6 . . ?
N6 C7 H7A 108.6 . . ?
N4 C7 H7B 108.6 . . ?
N6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 N5 126.0(3) . . ?
O3 C8 N5 126.0(3) . 6 ?
N5 C8 N5 107.9(6) . 6 ?
N5 C9 N6 114.8(4) . . ?
N5 C9 C9 103.1(2) . 6 ?
N6 C9 C9 102.9(3) . 6 ?
N5 C9 H9 111.8 . . ?
N6 C9 H9 111.8 . . ?
C9 C9 H9 111.8 6 . ?
O4 C10 N6 125.7(3) . 6 ?
O4 C10 N6 125.7(3) . . ?
N6 C10 N6 108.7(7) 6 . ?
C16 C11 C12 121.5(4) . . ?
C16 C11 N7 118.1(4) . . ?
C12 C11 N7 120.4(4) . . ?
C13 C12 C11 117.4(4) . . ?
C13 C12 C17 117.2(4) . . ?
C11 C12 C17 125.5(4) . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 S1 125.2(4) . . ?
C13 C14 S1 114.6(4) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O8 C17 O7 127.3(4) . . ?
O8 C17 C12 118.5(4) . . ?
O7 C17 C12 114.0(4) . . ?
C1 N1 C4 114.0(5) . 2_655 ?
C1 N1 C2 123.4(7) . . ?
C4 N1 C2 121.9(7) 2_655 . ?
C3 N2 C4 112.7(6) . . ?
C3 N2 C2 120.7(7) . . ?
C4 N2 C2 124.8(6) . . ?
C3 N3 C5 113.1(5) . . ?
C3 N3 C6 120.5(5) . . ?
C5 N3 C6 123.0(5) . . ?
C1 N4 C7 124.6(6) 2_655 . ?
C1 N4 C5 112.1(6) 2_655 . ?
C7 N4 C5 123.4(4) . . ?
C8 N5 C9 113.0(4) . . ?
C8 N5 C6 122.4(5) . . ?
C9 N5 C6 124.7(4) . . ?
C10 N6 C7 120.8(5) . . ?
C10 N6 C9 112.8(5) . . ?
C7 N6 C9 125.5(4) . . ?
O5 N7 O6 122.7(4) . . ?
O5 N7 C11 119.2(4) . . ?
O6 N7 C11 118.1(4) . . ?
C1 O1 Ba1 151.7(5) . 1_554 ?
C10 O4 Ba1 163.2(5) . . ?
C10 O4 Ba1 163.2(5) . 5_656 ?
Ba1 O4 Ba1 19.50(7) . 5_656 ?
C17 O7 H7 115(4) . . ?
Ba1 O1W Ba1 20.06(8) . 5_656 ?
Ba1 O1W H1W1 120.1 . . ?
Ba1 O1W H1W1 100.0 5_656 . ?
C14 S1 S1 105.55(17) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C4 C5 N4 -122.3(5) . . . . ?
N1 C4 C5 N4 -2.0(6) 2_655 . . . ?
N2 C4 C5 N3 -2.3(6) . . . . ?
N1 C4 C5 N3 118.0(5) 2_655 . . . ?
C16 C11 C12 C13 0.3(7) . . . . ?
N7 C11 C12 C13 -179.1(4) . . . . ?
C16 C11 C12 C17 -179.0(5) . . . . ?
N7 C11 C12 C17 1.6(7) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C17 C12 C13 C14 179.1(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C12 C13 C14 S1 178.0(4) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
S1 C14 C15 C16 -178.0(4) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C12 C11 C16 C15 -0.5(8) . . . . ?
N7 C11 C16 C15 178.9(5) . . . . ?
C13 C12 C17 O8 85.9(6) . . . . ?
C11 C12 C17 O8 -94.9(6) . . . . ?
C13 C12 C17 O7 -89.2(5) . . . . ?
C11 C12 C17 O7 90.0(6) . . . . ?
O1 C1 N1 C4 178.7(6) . . . 2_655 ?
N4 C1 N1 C4 1.7(7) 2_655 . . 2_655 ?
O1 C1 N1 C2 7.7(10) . . . . ?
N4 C1 N1 C2 -169.3(5) 2_655 . . . ?
N2 C2 N1 C1 -108.9(8) . . . . ?
N2 C2 N1 C4 80.8(8) . . . 2_655 ?
O2 C3 N2 C4 -172.9(6) . . . . ?
N3 C3 N2 C4 4.5(6) . . . . ?
O2 C3 N2 C2 -7.5(9) . . . . ?
N3 C3 N2 C2 169.9(5) . . . . ?
N1 C4 N2 C3 -111.9(6) 2_655 . . . ?
C5 C4 N2 C3 -1.2(6) . . . . ?
N1 C4 N2 C2 83.5(7) 2_655 . . . ?
C5 C4 N2 C2 -165.9(5) . . . . ?
N1 C2 N2 C3 109.0(7) . . . . ?
N1 C2 N2 C4 -87.5(8) . . . . ?
O2 C3 N3 C5 171.1(6) . . . . ?
N2 C3 N3 C5 -6.3(6) . . . . ?
O2 C3 N3 C6 11.0(9) . . . . ?
N2 C3 N3 C6 -166.3(4) . . . . ?
N4 C5 N3 C3 117.3(5) . . . . ?
C4 C5 N3 C3 5.3(6) . . . . ?
N4 C5 N3 C6 -83.3(6) . . . . ?
C4 C5 N3 C6 164.8(5) . . . . ?
N5 C6 N3 C3 -108.2(6) . . . . ?
N5 C6 N3 C5 93.8(6) . . . . ?
N6 C7 N4 C1 98.7(7) . . . 2_655 ?
N6 C7 N4 C5 -80.0(7) . . . . ?
N3 C5 N4 C1 -107.9(5) . . . 2_655 ?
C4 C5 N4 C1 3.2(6) . . . 2_655 ?
N3 C5 N4 C7 70.9(7) . . . . ?
C4 C5 N4 C7 -178.1(5) . . . . ?
O3 C8 N5 C9 -175.8(6) . . . . ?
N5 C8 N5 C9 1.0(7) 6 . . . ?
O3 C8 N5 C6 4.2(9) . . . . ?
N5 C8 N5 C6 -179.0(3) 6 . . . ?
N6 C9 N5 C8 -111.7(5) . . . . ?
C9 C9 N5 C8 -0.6(4) 6 . . . ?
N6 C9 N5 C6 68.3(6) . . . . ?
C9 C9 N5 C6 179.4(4) 6 . . . ?
N3 C6 N5 C8 99.2(6) . . . . ?
N3 C6 N5 C9 -80.8(6) . . . . ?
O4 C10 N6 C7 9.2(11) . . . . ?
N6 C10 N6 C7 -170.5(4) 6 . . . ?
O4 C10 N6 C9 179.0(7) . . . . ?
N6 C10 N6 C9 -0.7(8) 6 . . . ?
N4 C7 N6 C10 -99.8(7) . . . . ?
N4 C7 N6 C9 91.8(6) . . . . ?
N5 C9 N6 C10 111.6(6) . . . . ?
C9 C9 N6 C10 0.4(5) 6 . . . ?
N5 C9 N6 C7 -79.2(6) . . . . ?
C9 C9 N6 C7 169.6(5) 6 . . . ?
C16 C11 N7 O5 5.3(7) . . . . ?
C12 C11 N7 O5 -175.2(5) . . . . ?
C16 C11 N7 O6 -175.1(5) . . . . ?
C12 C11 N7 O6 4.4(7) . . . . ?
N1 C1 O1 Ba1 122.5(9) . . . 1_554 ?
N4 C1 O1 Ba1 -61.0(12) 2_655 . . 1_554 ?
N6 C10 O4 Ba1 -126.0(8) 6 . . . ?
N6 C10 O4 Ba1 54.4(19) . . . . ?
N6 C10 O4 Ba1 -54.4(19) 6 . . 5_656 ?
N6 C10 O4 Ba1 126.0(8) . . . 5_656 ?
C15 C14 S1 S1 -18.1(5) . . . 2_656 ?
C13 C14 S1 S1 164.5(3) . . . 2_656 ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.072

