# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_mo_60314a
_database_code_depnum_ccdc_archive 'CCDC 1548029'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-11 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            'C28 H50 Ca2 Cl4 N16 O17'
_chemical_formula_weight         1104.80

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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                   14.953(2)
_cell_length_b                   13.6358(18)
_cell_length_c                   11.0501(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.389(2)
_cell_angle_gamma                90
_cell_volume                     2243.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4808
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            8256
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2707
_reflns_number_gt                2407
_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)+(0.1347P)²+4.3001P] 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         2707
_refine_ls_number_parameters     198
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.007
_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
Ca1 Ca 0.19105(4) 0.0000 0.74515(6) 0.02413(16) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.0000 0.0000 0.0473(4) Uani 1 4 d S T P . .
O1 O 0.20771(12) 0.10597(12) 0.91626(16) 0.0295(4) Uani 1 1 d . . . . .
O2 O 0.06419(12) 0.10258(13) 0.72994(18) 0.0337(4) Uani 1 1 d . . . . .
O3 O 0.21099(15) 0.11442(16) 0.58704(19) 0.0413(5) Uani 1 1 d D . . . .
H3A H 0.260(2) 0.130(3) 0.560(4) 0.076(14) Uiso 1 1 d D . . . .
H3B H 0.175(3) 0.167(3) 0.575(6) 0.114 Uiso 1 1 d D U . . .
O4 O 0.35107(19) 0.0000 0.7747(3) 0.0441(7) Uani 1 2 d DS T P . .
H4A H 0.381(5) 0.0000 0.857(4) 0.11(3) Uiso 1 2 d DS . P . .
H4B H 0.406(4) 0.0000 0.743(6) 0.159 Uiso 1 2 d DS U P . .
N1 N 0.19955(13) 0.09043(15) 1.11963(18) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.11885(13) 0.21346(14) 1.00775(19) 0.0258(4) Uani 1 1 d . . . . .
N3 N -0.00495(13) 0.21056(14) 0.84656(18) 0.0254(4) Uani 1 1 d . . . . .
N4 N -0.08669(13) 0.08957(14) 0.73242(18) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.17639(15) 0.13484(16) 1.0101(2) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.08825(16) 0.25452(16) 1.1192(2) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.0785 0.3258 1.1073 0.032 Uiso 1 1 calc R U . . .
C3 C 0.16115(17) 0.23966(18) 1.2213(2) 0.0312(5) Uani 1 1 d . . . . .
H3C H 0.2175 0.2698 1.2016 0.037 Uiso 1 1 calc R U . . .
H3D H 0.1438 0.2686 1.2969 0.037 Uiso 1 1 calc R U . . .
C4 C 0.17147(15) 0.13036(18) 1.2339(2) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.2191 0.1164 1.3001 0.033 Uiso 1 1 calc R U . . .
C5 C 0.08139(16) 0.25316(16) 0.8905(2) 0.0270(5) Uani 1 1 d . . . . .
H5A H 0.0742 0.3242 0.8984 0.032 Uiso 1 1 calc R U . . .
H5B H 0.1242 0.2416 0.8301 0.032 Uiso 1 1 calc R U . . .
C6 C -0.00573(15) 0.13268(16) 0.7678(2) 0.0249(4) Uani 1 1 d . . . . .
C7 C -0.0879(2) 0.0000 0.6597(3) 0.0267(6) Uani 1 2 d S T P . .
H7A H -0.0356 0.0000 0.6125 0.032 Uiso 1 2 calc R U P . .
H7B H -0.1419 0.0000 0.6022 0.032 Uiso 1 2 calc R U P . .
C8 C 0.2530(2) 0.0000 1.1231(3) 0.0275(7) Uani 1 2 d S T P . .
H8A H 0.2894 0.0000 1.0538 0.033 Uiso 1 2 calc R U P . .
H8B H 0.2943 0.0000 1.1974 0.033 Uiso 1 2 calc R U P . .
Cl2 Cl 0.12679(13) 0.31760(15) 0.5600(2) 0.0461(6) Uani 0.383(3) 1 d . U P A 1
O5 O 0.5234(8) 0.0000 0.6740(12) 0.110(4) Uani 0.5 2 d S TU P B 1
Cl3 Cl 0.34594(17) 0.0000 0.4300(2) 0.0665(8) Uani 0.5 2 d S T P C 2
O6 O 0.4749(8) 0.0820(12) 0.6608(12) 0.159(5) Uani 0.5 1 d . U P D 2
Cl2' Cl 0.0907(6) 0.2730(7) 0.5166(9) 0.070(3) Uani 0.117(3) 1 d . U P A 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
Ca1 O2 2.3501(18) 6 ?
Ca1 O2 2.3501(18) . ?
Ca1 O1 2.3741(18) . ?
Ca1 O1 2.3742(18) 6 ?
Ca1 O3 2.382(2) . ?
Ca1 O3 2.382(2) 6 ?
Ca1 O4 2.384(3) . ?
O1 C1 1.242(3) . ?
O2 C6 1.233(3) . ?
O3 H3A 0.85(3) . ?
O3 H3B 0.90(4) . ?
O4 H4A 0.97(4) . ?
O4 H4B 0.92(4) . ?
N1 C1 1.368(3) . ?
N1 C8 1.468(3) . ?
N1 C4 1.472(3) . ?
N2 C1 1.373(3) . ?
N2 C2 1.464(3) . ?
N2 C5 1.466(3) . ?
N3 C6 1.372(3) . ?
N3 C5 1.457(3) . ?
N3 C2 1.464(3) 2_557 ?
N4 C6 1.369(3) . ?
N4 C7 1.461(3) . ?
N4 C4 1.464(3) 2_557 ?
C2 N3 1.464(3) 2_557 ?
C2 C3 1.507(4) . ?
C2 H2 0.9900 . ?
C3 C4 1.503(3) . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 N4 1.464(3) 2_557 ?
C4 H4 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C7 N4 1.461(3) 6 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 N1 1.468(3) 6 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?

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 Ca1 O2 73.05(9) 6 . ?
O2 Ca1 O1 116.29(7) 6 . ?
O2 Ca1 O1 73.64(6) . . ?
O2 Ca1 O1 73.64(6) 6 6 ?
O2 Ca1 O1 116.28(7) . 6 ?
O1 Ca1 O1 74.98(9) . 6 ?
O2 Ca1 O3 119.55(8) 6 . ?
O2 Ca1 O3 73.35(7) . . ?
O1 Ca1 O3 100.05(7) . . ?
O1 Ca1 O3 166.37(8) 6 . ?
O2 Ca1 O3 73.35(7) 6 6 ?
O2 Ca1 O3 119.55(8) . 6 ?
O1 Ca1 O3 166.37(8) . 6 ?
O1 Ca1 O3 100.05(7) 6 6 ?
O3 Ca1 O3 81.84(11) . 6 ?
O2 Ca1 O4 143.39(5) 6 . ?
O2 Ca1 O4 143.38(5) . . ?
O1 Ca1 O4 82.07(8) . . ?
O1 Ca1 O4 82.07(8) 6 . ?
O3 Ca1 O4 84.68(8) . . ?
O3 Ca1 O4 84.68(8) 6 . ?
C1 O1 Ca1 147.00(15) . . ?
C6 O2 Ca1 151.49(17) . . ?
Ca1 O3 H3A 127(3) . . ?
Ca1 O3 H3B 121(4) . . ?
H3A O3 H3B 106(4) . . ?
Ca1 O4 H4A 120(4) . . ?
Ca1 O4 H4B 150(4) . . ?
H4A O4 H4B 90(4) . . ?
C1 N1 C8 119.1(2) . . ?
C1 N1 C4 121.7(2) . . ?
C8 N1 C4 119.1(2) . . ?
C1 N2 C2 121.8(2) . . ?
C1 N2 C5 119.47(19) . . ?
C2 N2 C5 118.56(18) . . ?
C6 N3 C5 118.33(19) . . ?
C6 N3 C2 121.61(19) . 2_557 ?
C5 N3 C2 119.96(19) . 2_557 ?
C6 N4 C7 118.7(2) . . ?
C6 N4 C4 121.9(2) . 2_557 ?
C7 N4 C4 119.4(2) . 2_557 ?
O1 C1 N1 121.0(2) . . ?
O1 C1 N2 121.1(2) . . ?
N1 C1 N2 117.9(2) . . ?
N3 C2 N2 113.68(18) 2_557 . ?
N3 C2 C3 108.9(2) 2_557 . ?
N2 C2 C3 108.49(19) . . ?
N3 C2 H2 108.5 2_557 . ?
N2 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C4 C3 C2 105.26(19) . . ?
C4 C3 H3C 110.7 . . ?
C2 C3 H3C 110.7 . . ?
C4 C3 H3D 110.7 . . ?
C2 C3 H3D 110.7 . . ?
H3C C3 H3D 108.8 . . ?
N4 C4 N1 113.65(18) 2_557 . ?
N4 C4 C3 108.44(19) 2_557 . ?
N1 C4 C3 108.8(2) . . ?
N4 C4 H4 108.6 2_557 . ?
N1 C4 H4 108.6 . . ?
C3 C4 H4 108.6 . . ?
N3 C5 N2 113.62(18) . . ?
N3 C5 H5A 108.8 . . ?
N2 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
N2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O2 C6 N4 121.0(2) . . ?
O2 C6 N3 121.1(2) . . ?
N4 C6 N3 117.9(2) . . ?
N4 C7 N4 113.4(3) . 6 ?
N4 C7 H7A 108.9 . . ?
N4 C7 H7A 108.9 6 . ?
N4 C7 H7B 108.9 . . ?
N4 C7 H7B 108.9 6 . ?
H7A C7 H7B 107.7 . . ?
N1 C8 N1 114.3(3) 6 . ?
N1 C8 H8A 108.7 6 . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 6 . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?

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
Ca1 O1 C1 N1 90.3(3) . . . . ?
Ca1 O1 C1 N2 -91.0(3) . . . . ?
C8 N1 C1 O1 -7.8(3) . . . . ?
C4 N1 C1 O1 172.9(2) . . . . ?
C8 N1 C1 N2 173.5(2) . . . . ?
C4 N1 C1 N2 -5.9(3) . . . . ?
C2 N2 C1 O1 -173.89(19) . . . . ?
C5 N2 C1 O1 10.8(3) . . . . ?
C2 N2 C1 N1 4.9(3) . . . . ?
C5 N2 C1 N1 -170.45(19) . . . . ?
C1 N2 C2 N3 -90.8(3) . . . 2_557 ?
C5 N2 C2 N3 84.6(2) . . . 2_557 ?
C1 N2 C2 C3 30.5(3) . . . . ?
C5 N2 C2 C3 -154.09(19) . . . . ?
N3 C2 C3 C4 61.7(2) 2_557 . . . ?
N2 C2 C3 C4 -62.5(2) . . . . ?
C1 N1 C4 N4 92.1(3) . . . 2_557 ?
C8 N1 C4 N4 -87.2(3) . . . 2_557 ?
C1 N1 C4 C3 -28.8(3) . . . . ?
C8 N1 C4 C3 151.9(2) . . . . ?
C2 C3 C4 N4 -62.4(2) . . . 2_557 ?
C2 C3 C4 N1 61.7(2) . . . . ?
C6 N3 C5 N2 -94.6(2) . . . . ?
C2 N3 C5 N2 89.0(2) 2_557 . . . ?
C1 N2 C5 N3 92.3(2) . . . . ?
C2 N2 C5 N3 -83.2(2) . . . . ?
Ca1 O2 C6 N4 -89.7(4) . . . . ?
Ca1 O2 C6 N3 90.4(4) . . . . ?
C7 N4 C6 O2 6.9(3) . . . . ?
C4 N4 C6 O2 -173.5(2) 2_557 . . . ?
C7 N4 C6 N3 -173.2(2) . . . . ?
C4 N4 C6 N3 6.4(3) 2_557 . . . ?
C5 N3 C6 O2 -3.8(3) . . . . ?
C2 N3 C6 O2 172.6(2) 2_557 . . . ?
C5 N3 C6 N4 176.34(19) . . . . ?
C2 N3 C6 N4 -7.3(3) 2_557 . . . ?
C6 N4 C7 N4 93.3(3) . . . 6 ?
C4 N4 C7 N4 -86.3(3) 2_557 . . 6 ?
C1 N1 C8 N1 -94.1(3) . . . 6 ?
C4 N1 C8 N1 85.3(3) . . . 6 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A Cl1 0.97(4) 2.27(5) 3.181(3) 156(6) 1_556

_refine_diff_density_max         1.216
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_mo_70322aa
_database_code_depnum_ccdc_archive 'CCDC 1548030'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-11 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            'C35 H68 Ba2 Cl4 N20 O24'
_chemical_formula_weight         1569.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   19.356(3)
_cell_length_b                   11.1923(16)
_cell_length_c                   26.552(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5752.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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            37628
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6994
_reflns_number_gt                6102
_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)+(0.0554P)²+38.3821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6994
_refine_ls_number_parameters     446
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.203
_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 0.74310(2) 1.04419(3) 0.44581(2) 0.02391(12) Uani 1 1 d . . . . .
Cl1 Cl 0.74530(12) 0.7500 0.44659(9) 0.0401(5) Uani 1 2 d S T P . .
Cl2 Cl 0.63689(11) 0.2500 0.61019(9) 0.0395(5) Uani 1 2 d S T P . .
Cl3 Cl 0.8867(4) 0.1434(15) 0.66312(17) 0.033(3) Uani 0.38(2) 1 d . U P . .
N1 N 0.7058(2) 0.8586(4) 0.58829(16) 0.0213(8) Uani 1 1 d . . . . .
N2 N 0.8264(2) 0.8592(4) 0.58008(17) 0.0235(9) Uani 1 1 d . . . . .
N3 N 0.9205(2) 0.8593(4) 0.51845(17) 0.0235(9) Uani 1 1 d . . . . .
N4 N 0.9451(2) 0.8593(4) 0.43170(17) 0.0227(9) Uani 1 1 d . . . . .
N5 N 0.8922(2) 0.8594(4) 0.34719(16) 0.0234(9) Uani 1 1 d . . . . .
N6 N 0.7864(2) 0.8591(4) 0.30441(16) 0.0222(9) Uani 1 1 d . . . . .
N7 N 0.6599(2) 0.8591(4) 0.31374(16) 0.0219(9) Uani 1 1 d . . . . .
N8 N 0.5691(2) 0.8584(4) 0.37194(16) 0.0207(8) Uani 1 1 d . . . . .
N9 N 0.5436(2) 0.8595(4) 0.46268(15) 0.0188(8) Uani 1 1 d . . . . .
N10 N 0.5945(2) 0.8590(4) 0.54297(15) 0.0189(8) Uani 1 1 d . . . . .
O1 O 0.7610(2) 1.0066(4) 0.54520(15) 0.0280(8) Uani 1 1 d . . . . .
O2 O 0.88032(19) 1.0058(3) 0.46729(14) 0.0267(8) Uani 1 1 d . . . . .
O3 O 0.81372(19) 1.0072(3) 0.35935(14) 0.0271(8) Uani 1 1 d . . . . .
O4 O 0.65062(19) 1.0047(3) 0.37269(14) 0.0264(8) Uani 1 1 d . . . . .
O5 O 0.61676(19) 1.0077(3) 0.48683(13) 0.0234(7) Uani 1 1 d . . . . .
O6 O 0.8298(4) 1.2500 0.4426(4) 0.065(3) Uani 1 2 d S TU P . .
O7 O 0.7049(5) 1.2500 0.5028(3) 0.0514(19) Uani 1 2 d S TU P . .
O8 O 0.6954(7) 1.2500 0.3843(4) 0.093(4) Uani 1 2 d S TU P . .
C1 C 0.7640(3) 0.9119(5) 0.5697(2) 0.0231(10) Uani 1 1 d . . . . .
C2 C 0.8316(4) 0.7500 0.6103(3) 0.0273(16) Uani 1 2 d S T P . .
H2 H 0.8766 0.7500 0.6280 0.033 Uiso 1 2 calc R U P . .
C3 C 0.7744(4) 0.7500 0.6491(3) 0.0271(16) Uani 1 2 d S T P . .
H3A H 0.7772 0.6788 0.6705 0.033 Uiso 0.5 1 calc R U P . .
H3B H 0.7772 0.8212 0.6705 0.033 Uiso 0.5 1 calc R U P . .
C4 C 0.7083(4) 0.7500 0.6190(3) 0.0233(15) Uani 1 2 d S T P . .
H4 H 0.6685 0.7500 0.6425 0.028 Uiso 1 2 calc R U P . .
C5 C 0.8899(3) 0.9154(5) 0.5622(2) 0.0265(11) Uani 1 1 d . . . . .
H5A H 0.8800 0.9991 0.5541 0.032 Uiso 1 1 calc R U . . .
H5B H 0.9238 0.9147 0.5896 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9128(3) 0.9121(5) 0.4722(2) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.9858(4) 0.7500 0.4371(3) 0.0253(15) Uani 1 2 d S T P . .
H7 H 1.0222 0.7500 0.4109 0.030 Uiso 1 2 calc R U P . .
C8 C 1.0201(4) 0.7500 0.4879(3) 0.0277(16) Uani 1 2 d S T P . .
H8A H 1.0490 0.8212 0.4921 0.033 Uiso 0.5 1 calc R U P . .
H8B H 1.0490 0.6788 0.4921 0.033 Uiso 0.5 1 calc R U P . .
C9 C 0.9610(4) 0.7500 0.5254(3) 0.0251(15) Uani 1 2 d S T P . .
H9 H 0.9805 0.7500 0.5598 0.030 Uiso 1 2 calc R U P . .
C10 C 0.9404(3) 0.9153(5) 0.3823(2) 0.0253(11) Uani 1 1 d . . . . .
H10A H 0.9865 0.9151 0.3670 0.030 Uiso 1 1 calc R U . . .
H10B H 0.9267 0.9989 0.3869 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8293(3) 0.9131(5) 0.33820(19) 0.0226(10) Uani 1 1 d . . . . .
C12 C 0.8060(4) 0.7500 0.2775(3) 0.0252(15) Uani 1 2 d S T P . .
H12 H 0.7828 0.7500 0.2443 0.030 Uiso 1 2 calc R U P . .
C13 C 0.8832(4) 0.7500 0.2689(3) 0.0288(17) Uani 1 2 d S T P . .
H13A H 0.8975 0.6788 0.2502 0.035 Uiso 0.5 1 calc R U P . .
H13B H 0.8975 0.8212 0.2502 0.035 Uiso 0.5 1 calc R U P . .
C14 C 0.9139(4) 0.7500 0.3211(3) 0.0237(15) Uani 1 2 d S T P . .
H14 H 0.9648 0.7500 0.3182 0.028 Uiso 1 2 calc R U P . .
C15 C 0.7213(3) 0.9163(5) 0.29208(19) 0.0254(11) Uani 1 1 d . . . . .
H15A H 0.7163 0.9179 0.2554 0.031 Uiso 1 1 calc R U . . .
H15B H 0.7230 0.9994 0.3037 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6282(3) 0.9117(5) 0.35405(19) 0.0210(10) Uani 1 1 d . . . . .
C17 C 0.5403(4) 0.7500 0.3499(3) 0.0224(14) Uani 1 2 d S T P . .
H17 H 0.4897 0.7500 0.3549 0.027 Uiso 1 2 calc R U P . .
C18 C 0.5556(4) 0.7500 0.2941(3) 0.0288(16) Uani 1 2 d S T P . .
H18A H 0.5361 0.6788 0.2780 0.035 Uiso 0.5 1 calc R U P . .
H18B H 0.5361 0.8212 0.2780 0.035 Uiso 0.5 1 calc R U P . .
C19 C 0.6333(4) 0.7500 0.2903(3) 0.0255(15) Uani 1 2 d S T P . .
H19 H 0.6464 0.7500 0.2543 0.031 Uiso 1 2 calc R U P . .
C20 C 0.5322(3) 0.9148(5) 0.41399(19) 0.0218(10) Uani 1 1 d . . . . .
H20A H 0.5463 0.9987 0.4160 0.026 Uiso 1 1 calc R U . . .
H20B H 0.4826 0.9132 0.4067 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5870(2) 0.9128(4) 0.49669(18) 0.0185(9) Uani 1 1 d . . . . .
C22 C 0.5572(4) 0.7500 0.5566(3) 0.0225(14) Uani 1 2 d S T P . .
H22 H 0.5492 0.7500 0.5934 0.027 Uiso 1 2 calc R U P . .
C23 C 0.4880(4) 0.7500 0.5302(3) 0.0230(15) Uani 1 2 d S T P . .
H23A H 0.4613 0.6788 0.5393 0.028 Uiso 0.5 1 calc R U P . .
H23B H 0.4613 0.8212 0.5393 0.028 Uiso 0.5 1 calc R U P . .
C24 C 0.5049(4) 0.7500 0.4748(3) 0.0227(15) Uani 1 2 d S T P . .
H24 H 0.4612 0.7500 0.4554 0.027 Uiso 1 2 calc R U P . .
C25 C 0.6387(3) 0.9160(5) 0.58079(19) 0.0221(10) Uani 1 1 d . . . . .
H25A H 0.6464 0.9993 0.5708 0.026 Uiso 1 1 calc R U . . .
H25B H 0.6140 0.9169 0.6130 0.026 Uiso 1 1 calc R U . . .
O9 O 0.8295(4) 0.2500 0.5586(3) 0.060(2) Uani 1 2 d S T P . .
O10 O 0.7266(3) 0.0779(5) 0.6723(2) 0.0581(14) Uani 1 1 d . . . . .
O11 O 0.5073(6) 0.9009(12) 0.6853(4) 0.175(6) Uani 1 1 d . U . . .
O12 O 0.7027(13) 0.7500 0.7867(7) 0.176(8) Uani 1 2 d S TU P . .
O13 O 0.6460(4) 0.9176(8) 0.7231(4) 0.106(3) Uani 1 1 d . . . . .
O15 O 0.6519(11) 0.2500 0.2694(7) 0.172(8) Uani 1 2 d S T P . .
O14 O 0.5626(8) 0.0717(12) 0.2214(5) 0.178(6) Uani 1 1 d . . . . .
Cl4 Cl 0.0328(4) 0.7500 0.6466(2) 0.0782(17) Uani 0.6 2 d S TU P . .
Cl3' Cl 0.871(2) 0.088(5) 0.6637(7) 0.044(9) Uani 0.12(2) 1 d . U P . .
Cl4A Cl -0.0186(9) 0.7500 0.6687(7) 0.080(5) Uani 0.2 2 d S TU P . .
Cl4B Cl 0.1208(9) 0.7500 0.6475(8) 0.083(5) Uani 0.2 2 d S TU 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 O4 2.678(4) . ?
Ba1 O1 2.695(4) . ?
Ba1 O3 2.704(4) . ?
Ba1 O5 2.708(4) . ?
Ba1 O2 2.750(4) . ?
Ba1 O6 2.852(5) . ?
Ba1 O7 2.853(4) . ?
Ba1 O8 2.971(6) . ?
Ba1 Cl1 3.2930(6) . ?
Ba1 Ba1 4.6070(9) 7_585 ?
Cl1 Ba1 3.2930(5) 7_575 ?
Cl3 Cl3' 0.69(5) . ?
Cl3 Cl3 2.39(3) 7_565 ?
N1 C1 1.366(7) . ?
N1 C25 1.463(6) . ?
N1 C4 1.464(6) . ?
N2 C1 1.373(7) . ?
N2 C5 1.460(7) . ?
N2 C2 1.465(6) . ?
N3 C6 1.372(7) . ?
N3 C5 1.447(7) . ?
N3 C9 1.465(6) . ?
N4 C6 1.377(7) . ?
N4 C10 1.456(7) . ?
N4 C7 1.463(6) . ?
N5 C11 1.379(7) . ?
N5 C10 1.459(7) . ?
N5 C14 1.468(6) . ?
N6 C11 1.364(7) . ?
N6 C15 1.451(7) . ?
N6 C12 1.465(6) . ?
N7 C16 1.367(6) . ?
N7 C19 1.464(6) . ?
N7 C15 1.467(7) . ?
N8 C16 1.374(6) . ?
N8 C17 1.458(6) . ?
N8 C20 1.468(6) . ?
N9 C21 1.370(6) . ?
N9 C20 1.450(6) . ?
N9 C24 1.472(5) . ?
N10 C21 1.376(6) . ?
N10 C22 1.464(6) . ?
N10 C25 1.465(6) . ?
O1 C1 1.244(7) . ?
O2 C6 1.229(6) . ?
O3 C11 1.230(7) . ?
O4 C16 1.232(7) . ?
O5 C21 1.236(6) . ?
O6 Ba1 2.852(5) 7_585 ?
O7 Ba1 2.853(4) 7_585 ?
O8 Ba1 2.971(6) 7_585 ?
C2 N2 1.465(6) 7_575 ?
C2 C3 1.513(11) . ?
C3 C4 1.509(11) . ?
C4 N1 1.464(6) 7_575 ?
C7 N4 1.463(6) 7_575 ?
C7 C8 1.502(11) . ?
C8 C9 1.516(11) . ?
C9 N3 1.465(6) 7_575 ?
C12 N6 1.465(6) 7_575 ?
C12 C13 1.510(11) . ?
C13 C14 1.507(11) . ?
C14 N5 1.468(6) 7_575 ?
C17 N8 1.458(6) 7_575 ?
C17 C18 1.510(10) . ?
C18 C19 1.508(11) . ?
C19 N7 1.464(6) 7_575 ?
C22 N10 1.464(6) 7_575 ?
C22 C23 1.510(10) . ?
C23 C24 1.508(10) . ?
C24 N9 1.472(5) 7_575 ?
Cl4 Cl4A 1.155(18) . ?
Cl4 Cl4B 1.703(19) . ?

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
O4 Ba1 O1 140.39(12) . . ?
O4 Ba1 O3 72.36(11) . . ?
O1 Ba1 O3 137.94(12) . . ?
O4 Ba1 O5 70.31(11) . . ?
O1 Ba1 O5 72.47(11) . . ?
O3 Ba1 O5 140.79(11) . . ?
O4 Ba1 O2 140.37(11) . . ?
O1 Ba1 O2 69.40(11) . . ?
O3 Ba1 O2 70.37(11) . . ?
O5 Ba1 O2 139.92(11) . . ?
O4 Ba1 O6 120.37(19) . . ?
O1 Ba1 O6 94.6(2) . . ?
O3 Ba1 O6 78.5(2) . . ?
O5 Ba1 O6 131.72(18) . . ?
O2 Ba1 O6 64.14(15) . . ?
O4 Ba1 O7 110.2(2) . . ?
O1 Ba1 O7 68.91(15) . . ?
O3 Ba1 O7 134.82(14) . . ?
O5 Ba1 O7 71.00(17) . . ?
O2 Ba1 O7 105.5(2) . . ?
O6 Ba1 O7 61.1(2) . . ?
O4 Ba1 O8 61.41(18) . . ?
O1 Ba1 O8 134.38(19) . . ?
O3 Ba1 O8 79.0(2) . . ?
O5 Ba1 O8 93.3(3) . . ?
O2 Ba1 O8 122.4(3) . . ?
O6 Ba1 O8 62.7(3) . . ?
O7 Ba1 O8 65.5(2) . . ?
O4 Ba1 Cl1 81.26(9) . . ?
O1 Ba1 Cl1 80.56(10) . . ?
O3 Ba1 Cl1 81.11(9) . . ?
O5 Ba1 Cl1 81.85(9) . . ?
O2 Ba1 Cl1 80.21(9) . . ?
O6 Ba1 Cl1 143.16(13) . . ?
O7 Ba1 Cl1 143.83(11) . . ?
O8 Ba1 Cl1 141.50(15) . . ?
O4 Ba1 Ba1 99.51(8) . 7_585 ?
O1 Ba1 Ba1 98.98(9) . 7_585 ?
O3 Ba1 Ba1 98.82(8) . 7_585 ?
O5 Ba1 Ba1 98.68(8) . 7_585 ?
O2 Ba1 Ba1 98.99(8) . 7_585 ?
O6 Ba1 Ba1 36.12(13) . 7_585 ?
O7 Ba1 Ba1 36.17(11) . 7_585 ?
O8 Ba1 Ba1 39.17(14) . 7_585 ?
Cl1 Ba1 Ba1 179.18(4) . 7_585 ?
Ba1 Cl1 Ba1 178.35(9) 7_575 . ?
Cl3' Cl3 Cl3 153.2(18) . 7_565 ?
C1 N1 C25 119.4(4) . . ?
C1 N1 C4 122.5(5) . . ?
C25 N1 C4 118.0(5) . . ?
C1 N2 C5 119.4(5) . . ?
C1 N2 C2 121.9(5) . . ?
C5 N2 C2 118.7(5) . . ?
C6 N3 C5 119.2(5) . . ?
C6 N3 C9 122.0(5) . . ?
C5 N3 C9 118.7(5) . . ?
C6 N4 C10 119.3(4) . . ?
C6 N4 C7 121.8(5) . . ?
C10 N4 C7 118.8(5) . . ?
C11 N5 C10 119.2(4) . . ?
C11 N5 C14 122.3(5) . . ?
C10 N5 C14 118.5(5) . . ?
C11 N6 C15 118.8(4) . . ?
C11 N6 C12 122.1(5) . . ?
C15 N6 C12 118.9(5) . . ?
C16 N7 C19 122.3(5) . . ?
C16 N7 C15 118.9(4) . . ?
C19 N7 C15 118.8(5) . . ?
C16 N8 C17 122.7(5) . . ?
C16 N8 C20 118.8(4) . . ?
C17 N8 C20 118.5(5) . . ?
C21 N9 C20 119.7(4) . . ?
C21 N9 C24 122.1(5) . . ?
C20 N9 C24 118.2(5) . . ?
C21 N10 C22 122.2(5) . . ?
C21 N10 C25 118.9(4) . . ?
C22 N10 C25 118.8(5) . . ?
C1 O1 Ba1 130.6(3) . . ?
C6 O2 Ba1 130.4(3) . . ?
C11 O3 Ba1 130.0(3) . . ?
C16 O4 Ba1 131.8(3) . . ?
C21 O5 Ba1 129.5(3) . . ?
Ba1 O6 Ba1 107.8(3) . 7_585 ?
Ba1 O7 Ba1 107.7(2) . 7_585 ?
Ba1 O8 Ba1 101.7(3) 7_585 . ?
O1 C1 N1 121.6(5) . . ?
O1 C1 N2 120.7(5) . . ?
N1 C1 N2 117.7(5) . . ?
N2 C2 N2 113.0(6) . 7_575 ?
N2 C2 C3 108.8(4) . . ?
N2 C2 C3 108.8(4) 7_575 . ?
C4 C3 C2 105.1(6) . . ?
N1 C4 N1 112.2(5) . 7_575 ?
N1 C4 C3 108.8(4) . . ?
N1 C4 C3 108.8(4) 7_575 . ?
N3 C5 N2 114.8(4) . . ?
O2 C6 N3 121.2(5) . . ?
O2 C6 N4 121.1(5) . . ?
N3 C6 N4 117.7(5) . . ?
N4 C7 N4 113.5(6) . 7_575 ?
N4 C7 C8 109.1(4) . . ?
N4 C7 C8 109.1(4) 7_575 . ?
C7 C8 C9 104.8(6) . . ?
N3 C9 N3 113.2(6) 7_575 . ?
N3 C9 C8 108.8(4) 7_575 . ?
N3 C9 C8 108.8(4) . . ?
N4 C10 N5 115.5(4) . . ?
O3 C11 N6 122.0(5) . . ?
O3 C11 N5 120.6(5) . . ?
N6 C11 N5 117.3(5) . . ?
N6 C12 N6 112.9(6) . 7_575 ?
N6 C12 C13 109.3(4) . . ?
N6 C12 C13 109.3(4) 7_575 . ?
C14 C13 C12 104.6(6) . . ?
N5 C14 N5 113.1(6) . 7_575 ?
N5 C14 C13 108.7(4) . . ?
N5 C14 C13 108.7(4) 7_575 . ?
N6 C15 N7 115.0(4) . . ?
O4 C16 N7 121.3(5) . . ?
O4 C16 N8 121.4(5) . . ?
N7 C16 N8 117.2(5) . . ?
N8 C17 N8 112.6(6) . 7_575 ?
N8 C17 C18 108.6(4) . . ?
N8 C17 C18 108.7(4) 7_575 . ?
C19 C18 C17 105.1(6) . . ?
N7 C19 N7 113.1(6) 7_575 . ?
N7 C19 C18 108.8(4) 7_575 . ?
N7 C19 C18 108.8(4) . . ?
N9 C20 N8 114.9(4) . . ?
O5 C21 N9 121.4(4) . . ?
O5 C21 N10 121.0(5) . . ?
N9 C21 N10 117.6(4) . . ?
N10 C22 N10 112.9(6) 7_575 . ?
N10 C22 C23 108.9(4) 7_575 . ?
N10 C22 C23 108.9(4) . . ?
C24 C23 C22 105.1(6) . . ?
N9 C24 N9 112.8(5) . 7_575 ?
N9 C24 C23 108.8(4) . . ?
N9 C24 C23 108.8(4) 7_575 . ?
N1 C25 N10 114.8(4) . . ?
Cl4A Cl4 Cl4B 148.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O1 C1 N1 -87.8(6) . . . . ?
Ba1 O1 C1 N2 93.9(5) . . . . ?
C25 N1 C1 O1 -2.1(7) . . . . ?
C4 N1 C1 O1 -177.4(5) . . . . ?
C25 N1 C1 N2 176.2(4) . . . . ?
C4 N1 C1 N2 0.9(7) . . . . ?
C5 N2 C1 O1 0.2(7) . . . . ?
C2 N2 C1 O1 177.9(5) . . . . ?
C5 N2 C1 N1 -178.2(4) . . . . ?
C2 N2 C1 N1 -0.4(7) . . . . ?
C1 N2 C2 N2 88.6(7) . . . 7_575 ?
C5 N2 C2 N2 -93.7(6) . . . 7_575 ?
C1 N2 C2 C3 -32.4(7) . . . . ?
C5 N2 C2 C3 145.4(5) . . . . ?
N2 C2 C3 C4 61.8(4) . . . . ?
N2 C2 C3 C4 -61.8(4) 7_575 . . . ?
C1 N1 C4 N1 -88.9(7) . . . 7_575 ?
C25 N1 C4 N1 95.8(6) . . . 7_575 ?
C1 N1 C4 C3 31.6(7) . . . . ?
C25 N1 C4 C3 -143.7(5) . . . . ?
C2 C3 C4 N1 -61.3(4) . . . . ?
C2 C3 C4 N1 61.3(4) . . . 7_575 ?
C6 N3 C5 N2 103.2(6) . . . . ?
C9 N3 C5 N2 -79.1(6) . . . . ?
C1 N2 C5 N3 -103.2(6) . . . . ?
C2 N2 C5 N3 79.0(6) . . . . ?
Ba1 O2 C6 N3 -91.9(5) . . . . ?
Ba1 O2 C6 N4 90.8(5) . . . . ?
C5 N3 C6 O2 -0.2(7) . . . . ?
C9 N3 C6 O2 -177.8(5) . . . . ?
C5 N3 C6 N4 177.2(4) . . . . ?
C9 N3 C6 N4 -0.4(7) . . . . ?
C10 N4 C6 O2 -0.2(7) . . . . ?
C7 N4 C6 O2 177.9(5) . . . . ?
C10 N4 C6 N3 -177.6(4) . . . . ?
C7 N4 C6 N3 0.6(7) . . . . ?
C6 N4 C7 N4 88.6(7) . . . 7_575 ?
C10 N4 C7 N4 -93.2(7) . . . 7_575 ?
C6 N4 C7 C8 -33.2(7) . . . . ?
C10 N4 C7 C8 144.9(5) . . . . ?
N4 C7 C8 C9 62.2(4) . . . . ?
N4 C7 C8 C9 -62.2(4) 7_575 . . . ?
C6 N3 C9 N3 -88.6(7) . . . 7_575 ?
C5 N3 C9 N3 93.8(7) . . . 7_575 ?
C6 N3 C9 C8 32.5(7) . . . . ?
C5 N3 C9 C8 -145.1(5) . . . . ?
C7 C8 C9 N3 61.9(4) . . . 7_575 ?
C7 C8 C9 N3 -61.9(4) . . . . ?
C6 N4 C10 N5 -103.4(5) . . . . ?
C7 N4 C10 N5 78.4(6) . . . . ?
C11 N5 C10 N4 103.8(5) . . . . ?
C14 N5 C10 N4 -78.6(6) . . . . ?
Ba1 O3 C11 N6 88.1(6) . . . . ?
Ba1 O3 C11 N5 -93.4(5) . . . . ?
C15 N6 C11 O3 1.8(7) . . . . ?
C12 N6 C11 O3 177.2(5) . . . . ?
C15 N6 C11 N5 -176.8(4) . . . . ?
C12 N6 C11 N5 -1.4(7) . . . . ?
C10 N5 C11 O3 0.2(7) . . . . ?
C14 N5 C11 O3 -177.4(5) . . . . ?
C10 N5 C11 N6 178.8(4) . . . . ?
C14 N5 C11 N6 1.3(7) . . . . ?
C11 N6 C12 N6 90.0(7) . . . 7_575 ?
C15 N6 C12 N6 -94.6(6) . . . 7_575 ?
C11 N6 C12 C13 -31.8(7) . . . . ?
C15 N6 C12 C13 143.6(5) . . . . ?
N6 C12 C13 C14 62.0(4) . . . . ?
N6 C12 C13 C14 -62.0(4) 7_575 . . . ?
C11 N5 C14 N5 -88.8(7) . . . 7_575 ?
C10 N5 C14 N5 93.6(6) . . . 7_575 ?
C11 N5 C14 C13 32.1(7) . . . . ?
C10 N5 C14 C13 -145.5(5) . . . . ?
C12 C13 C14 N5 -61.8(4) . . . . ?
C12 C13 C14 N5 61.8(4) . . . 7_575 ?
C11 N6 C15 N7 -106.5(5) . . . . ?
C12 N6 C15 N7 77.9(6) . . . . ?
C16 N7 C15 N6 104.5(5) . . . . ?
C19 N7 C15 N6 -77.6(6) . . . . ?
Ba1 O4 C16 N7 -89.3(6) . . . . ?
Ba1 O4 C16 N8 92.6(5) . . . . ?
C19 N7 C16 O4 -178.7(5) . . . . ?
C15 N7 C16 O4 -0.9(7) . . . . ?
C19 N7 C16 N8 -0.6(7) . . . . ?
C15 N7 C16 N8 177.3(4) . . . . ?
C17 N8 C16 O4 178.4(5) . . . . ?
C20 N8 C16 O4 0.4(7) . . . . ?
C17 N8 C16 N7 0.3(7) . . . . ?
C20 N8 C16 N7 -177.7(4) . . . . ?
C16 N8 C17 N8 88.1(7) . . . 7_575 ?
C20 N8 C17 N8 -93.8(6) . . . 7_575 ?
C16 N8 C17 C18 -32.3(7) . . . . ?
C20 N8 C17 C18 145.7(5) . . . . ?
N8 C17 C18 C19 61.4(4) . . . . ?
N8 C17 C18 C19 -61.4(4) 7_575 . . . ?
C16 N7 C19 N7 -88.1(7) . . . 7_575 ?
C15 N7 C19 N7 94.0(6) . . . 7_575 ?
C16 N7 C19 C18 32.9(7) . . . . ?
C15 N7 C19 C18 -144.9(5) . . . . ?
C17 C18 C19 N7 61.8(4) . . . 7_575 ?
C17 C18 C19 N7 -61.8(4) . . . . ?
C21 N9 C20 N8 103.4(5) . . . . ?
C24 N9 C20 N8 -79.7(6) . . . . ?
C16 N8 C20 N9 -102.0(5) . . . . ?
C17 N8 C20 N9 79.9(6) . . . . ?
Ba1 O5 C21 N9 -92.0(5) . . . . ?
Ba1 O5 C21 N10 90.1(5) . . . . ?
C20 N9 C21 O5 0.1(7) . . . . ?
C24 N9 C21 O5 -176.7(4) . . . . ?
C20 N9 C21 N10 178.1(4) . . . . ?
C24 N9 C21 N10 1.3(7) . . . . ?
C22 N10 C21 O5 176.8(4) . . . . ?
C25 N10 C21 O5 0.1(7) . . . . ?
C22 N10 C21 N9 -1.1(7) . . . . ?
C25 N10 C21 N9 -177.9(4) . . . . ?
C21 N10 C22 N10 89.2(7) . . . 7_575 ?
C25 N10 C22 N10 -94.0(6) . . . 7_575 ?
C21 N10 C22 C23 -31.8(7) . . . . ?
C25 N10 C22 C23 144.9(5) . . . . ?
N10 C22 C23 C24 -61.8(4) 7_575 . . . ?
N10 C22 C23 C24 61.8(4) . . . . ?
C21 N9 C24 N9 -89.2(7) . . . 7_575 ?
C20 N9 C24 N9 93.9(6) . . . 7_575 ?
C21 N9 C24 C23 31.7(7) . . . . ?
C20 N9 C24 C23 -145.2(5) . . . . ?
C22 C23 C24 N9 -61.6(4) . . . . ?
C22 C23 C24 N9 61.6(4) . . . 7_575 ?
C1 N1 C25 N10 105.9(5) . . . . ?
C4 N1 C25 N10 -78.6(6) . . . . ?
C21 N10 C25 N1 -105.0(5) . . . . ?
C22 N10 C25 N1 78.1(6) . . . . ?

_refine_diff_density_max         2.255
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.152

