# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2471972'
loop_
_audit_author_name
_audit_author_address
'Shobhana Krishnaswamy'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-07-11 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Cl2 Mn2 N4 O6 S2'
_chemical_formula_weight         887.59

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.3703(3)
_cell_length_b                   20.9368(7)
_cell_length_c                   18.2449(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.7820(10)
_cell_angle_gamma                90
_cell_volume                     3961.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.06

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.928
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82829
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.489
_diffrn_reflns_theta_max         27.106
_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             8711
_reflns_number_gt                7520
_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       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_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)+(0.0395P)²+5.8167P] 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         8711
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
C1 C 0.5058(2) 0.59383(12) 0.56917(13) 0.0172(5) Uani 1 1 d . . . . .
H1 H 0.490429 0.561199 0.533932 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6309(3) 0.61527(12) 0.57937(14) 0.0186(5) Uani 1 1 d . . . . .
H2 H 0.698760 0.596992 0.551912 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6577(2) 0.66369(12) 0.62992(13) 0.0166(5) Uani 1 1 d . . . . .
C4 C 0.5526(3) 0.68734(12) 0.66787(15) 0.0209(5) Uani 1 1 d . . . . .
H4 H 0.565226 0.720329 0.703000 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4302(3) 0.66346(13) 0.65514(15) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.360674 0.680878 0.682023 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7923(2) 0.69089(12) 0.63762(14) 0.0196(5) Uani 1 1 d . . . . .
H6A H 0.798980 0.727975 0.604215 0.024 Uiso 1 1 calc R U . . .
H6B H 0.854014 0.658219 0.620530 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8353(2) 0.71245(12) 0.71447(14) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.760983 0.732639 0.738860 0.021 Uiso 1 1 calc R U . . .
H7B H 0.903021 0.745426 0.709440 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8879(3) 0.65870(12) 0.76424(16) 0.0230(6) Uani 1 1 d . . . . .
H8A H 0.965525 0.640224 0.741459 0.028 Uiso 1 1 calc R U . . .
H8B H 0.914678 0.677420 0.811888 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7037(3) 0.50192(12) 0.75126(14) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.706616 0.463983 0.722770 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7944(3) 0.54873(13) 0.73851(15) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.858453 0.542102 0.702575 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7925(2) 0.60568(12) 0.77805(15) 0.0193(5) Uani 1 1 d . . . . .
C12 C 0.6972(3) 0.61092(12) 0.83073(14) 0.0205(5) Uani 1 1 d . . . . .
H12 H 0.691797 0.648486 0.859730 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6105(3) 0.56191(12) 0.84104(14) 0.0186(5) Uani 1 1 d . . . . .
H13 H 0.546885 0.566895 0.877563 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2992(2) 0.51872(11) 0.73991(13) 0.0135(5) Uani 1 1 d . . . . .
C15 C 0.3540(2) 0.47540(11) 0.68290(12) 0.0127(4) Uani 1 1 d . . . . .
C16 C 0.4978(2) 0.38928(11) 0.65803(12) 0.0142(5) Uani 1 1 d . . . . .
H16A H 0.589629 0.383339 0.671849 0.017 Uiso 1 1 calc R U . . .
H16B H 0.494222 0.406565 0.607540 0.017 Uiso 1 1 calc R U . . .
C17 C 0.4296(3) 0.32425(12) 0.65927(14) 0.0193(5) Uani 1 1 d . . . . .
H17A H 0.426632 0.307974 0.710170 0.023 Uiso 1 1 calc R U . . .
H17B H 0.339896 0.328862 0.640722 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5025(3) 0.27761(11) 0.61148(14) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.4533(3) 0.25887(13) 0.54370(15) 0.0255(6) Uani 1 1 d . . . . .
H19 H 0.369510 0.272235 0.528670 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5260(4) 0.22066(14) 0.49771(16) 0.0329(7) Uani 1 1 d . . . . .
H20 H 0.491406 0.207876 0.451526 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6486(3) 0.20107(14) 0.51871(18) 0.0349(7) Uani 1 1 d . . . . .
H21 H 0.698438 0.175334 0.486875 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6979(3) 0.21919(14) 0.58618(19) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.781857 0.205823 0.601000 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6248(3) 0.25697(14) 0.63249(16) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.659001 0.268849 0.679115 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2864(2) 0.54440(11) 0.86707(13) 0.0148(5) Uani 1 1 d . . . . .
H24A H 0.265770 0.588071 0.849723 0.018 Uiso 1 1 calc R U . . .
H24B H 0.351806 0.547957 0.906891 0.018 Uiso 1 1 calc R U . . .
C25 C 0.1643(3) 0.51342(13) 0.89720(14) 0.0213(5) Uani 1 1 d . . . . .
H25A H 0.097361 0.511025 0.858107 0.026 Uiso 1 1 calc R U . . .
H25B H 0.183831 0.469437 0.913893 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1153(2) 0.55243(12) 0.96042(13) 0.0160(5) Uani 1 1 d . . . . .
C27 C 0.1601(2) 0.54135(13) 1.03170(14) 0.0193(5) Uani 1 1 d . . . . .
H27 H 0.219319 0.507590 1.040965 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1190(3) 0.57917(13) 1.08908(14) 0.0226(6) Uani 1 1 d . . . . .
H28 H 0.149910 0.571037 1.137442 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0331(3) 0.62880(13) 1.07651(15) 0.0250(6) Uani 1 1 d . . . . .
H29 H 0.005790 0.654933 1.115928 0.030 Uiso 1 1 calc R U . . .
C30 C -0.0125(3) 0.63999(14) 1.00606(17) 0.0284(6) Uani 1 1 d . . . . .
H30 H -0.071865 0.673718 0.996980 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0285(3) 0.60196(13) 0.94876(15) 0.0241(6) Uani 1 1 d . . . . .
H31 H -0.003402 0.609953 0.900571 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0528(3) 0.55467(12) 0.57431(13) 0.0172(5) Uani 1 1 d . . . . .
C33 C 0.1531(2) 0.66551(13) 0.58662(14) 0.0205(5) Uani 1 1 d . . . . .
C34 C 0.2329(2) 0.58461(13) 0.48847(14) 0.0194(5) Uani 1 1 d . . . . .
C35 C 0.5888(2) 0.37107(12) 0.81883(13) 0.0160(5) Uani 1 1 d . . . . .
C36 C 0.4853(2) 0.43865(11) 0.91763(13) 0.0162(5) Uani 1 1 d . . . . .
C37 C 0.3444(3) 0.37889(11) 0.83215(13) 0.0167(5) Uani 1 1 d . . . . .
C38 C -0.0357(3) 0.62600(18) 0.3455(2) 0.0406(8) Uani 1 1 d . . . . .
H38A H -0.120010 0.618415 0.320924 0.049 Uiso 1 1 calc R U . . .
H38B H -0.006900 0.585259 0.367903 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4046(2) 0.61669(10) 0.60645(11) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.6115(2) 0.50731(9) 0.80199(11) 0.0136(4) Uani 1 1 d . . . . .
N3 N 0.4398(2) 0.43551(9) 0.70794(10) 0.0130(4) Uani 1 1 d . . . . .
N4 N 0.34007(19) 0.50732(9) 0.80642(10) 0.0124(4) Uani 1 1 d . . . . .
O1 O -0.05158(18) 0.53710(10) 0.56681(10) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.1103(2) 0.71584(9) 0.58710(12) 0.0305(5) Uani 1 1 d . . . . .
O3 O 0.2388(2) 0.58320(11) 0.42574(10) 0.0299(5) Uani 1 1 d . . . . .
O4 O 0.65726(19) 0.32799(9) 0.81984(10) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.4876(2) 0.43485(9) 0.98033(10) 0.0255(4) Uani 1 1 d . . . . .
O6 O 0.2632(2) 0.34312(9) 0.84290(11) 0.0289(5) Uani 1 1 d . . . . .
S1 S 0.29567(6) 0.47898(3) 0.59383(3) 0.01608(13) Uani 1 1 d . . . . .
S2 S 0.18862(6) 0.57627(3) 0.71493(3) 0.01720(13) Uani 1 1 d . . . . .
Mn1 Mn 0.21405(4) 0.58399(2) 0.58703(2) 0.01362(9) Uani 1 1 d . . . . .
Mn2 Mn 0.47178(4) 0.43584(2) 0.81849(2) 0.01161(9) Uani 1 1 d . . . . .
Cl1 Cl 0.07784(8) 0.65068(5) 0.27979(4) 0.0426(2) Uani 1 1 d . . . . .
Cl2 Cl -0.05430(9) 0.68365(5) 0.41471(5) 0.0520(2) 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 N1 1.346(3) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 C6 1.513(3) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.533(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.541(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.345(3) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 N2 1.347(3) . ?
C13 H13 0.9500 . ?
C14 N4 1.302(3) . ?
C14 C15 1.498(3) . ?
C14 S2 1.721(2) . ?
C15 N3 1.299(3) . ?
C15 S1 1.728(2) . ?
C16 N3 1.464(3) . ?
C16 C17 1.535(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.388(4) . ?
C18 C23 1.389(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N4 1.467(3) . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.388(4) . ?
C26 C27 1.394(3) . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O1 1.150(3) . ?
C32 Mn1 1.793(3) . ?
C33 O2 1.144(3) . ?
C33 Mn1 1.820(3) . ?
C34 O3 1.147(3) . ?
C34 Mn1 1.811(3) . ?
C35 O4 1.148(3) . ?
C35 Mn2 1.820(3) . ?
C36 O5 1.147(3) . ?
C36 Mn2 1.813(2) . ?
C37 O6 1.146(3) . ?
C37 Mn2 1.799(3) . ?
C38 Cl2 1.759(4) . ?
C38 Cl1 1.770(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N1 Mn1 2.117(2) . ?
N2 Mn2 2.107(2) . ?
N3 Mn2 2.0397(19) . ?
N4 Mn2 2.036(2) . ?
S1 Mn1 2.3586(7) . ?
S2 Mn1 2.3575(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
N1 C1 C2 123.6(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.0(2) . . ?
C4 C3 C6 123.2(2) . . ?
C2 C3 C6 120.7(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6 C7 116.9(2) . . ?
C3 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
C3 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 114.8(2) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C11 C8 C7 114.1(2) . . ?
C11 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C11 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C10 123.3(2) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 116.1(2) . . ?
C12 C11 C8 122.0(2) . . ?
C10 C11 C8 121.9(2) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N2 C13 C12 123.4(2) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N4 C14 C15 114.5(2) . . ?
N4 C14 S2 125.62(18) . . ?
C15 C14 S2 119.85(17) . . ?
N3 C15 C14 114.2(2) . . ?
N3 C15 S1 126.02(18) . . ?
C14 C15 S1 119.71(17) . . ?
N3 C16 C17 112.6(2) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 109.2(2) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C23 118.7(2) . . ?
C19 C18 C17 120.9(2) . . ?
C23 C18 C17 120.1(2) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.8(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N4 C24 C25 111.75(19) . . ?
N4 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 109.5(2) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C31 C26 C27 118.3(2) . . ?
C31 C26 C25 120.8(2) . . ?
C27 C26 C25 120.8(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
O1 C32 Mn1 178.5(2) . . ?
O2 C33 Mn1 177.4(2) . . ?
O3 C34 Mn1 176.3(2) . . ?
O4 C35 Mn2 176.3(2) . . ?
O5 C36 Mn2 173.3(2) . . ?
O6 C37 Mn2 178.1(2) . . ?
Cl2 C38 Cl1 111.5(2) . . ?
Cl2 C38 H38A 109.3 . . ?
Cl1 C38 H38A 109.3 . . ?
Cl2 C38 H38B 109.3 . . ?
Cl1 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C5 N1 C1 116.4(2) . . ?
C5 N1 Mn1 121.38(17) . . ?
C1 N1 Mn1 122.19(17) . . ?
C9 N2 C13 116.5(2) . . ?
C9 N2 Mn2 122.39(17) . . ?
C13 N2 Mn2 121.13(17) . . ?
C15 N3 C16 119.45(19) . . ?
C15 N3 Mn2 116.56(16) . . ?
C16 N3 Mn2 123.69(15) . . ?
C14 N4 C24 118.9(2) . . ?
C14 N4 Mn2 116.41(16) . . ?
C24 N4 Mn2 124.61(15) . . ?
C15 S1 Mn1 102.16(8) . . ?
C14 S2 Mn1 103.13(8) . . ?
C32 Mn1 C34 89.27(11) . . ?
C32 Mn1 C33 89.85(11) . . ?
C34 Mn1 C33 91.81(12) . . ?
C32 Mn1 N1 177.57(10) . . ?
C34 Mn1 N1 92.90(10) . . ?
C33 Mn1 N1 91.19(10) . . ?
C32 Mn1 S2 89.31(8) . . ?
C34 Mn1 S2 176.46(9) . . ?
C33 Mn1 S2 91.42(9) . . ?
N1 Mn1 S2 88.47(6) . . ?
C32 Mn1 S1 91.21(8) . . ?
C34 Mn1 S1 90.88(9) . . ?
C33 Mn1 S1 177.13(9) . . ?
N1 Mn1 S1 87.65(6) . . ?
S2 Mn1 S1 85.92(2) . . ?
C37 Mn2 C36 86.00(11) . . ?
C37 Mn2 C35 89.79(11) . . ?
C36 Mn2 C35 88.76(11) . . ?
C37 Mn2 N4 90.55(10) . . ?
C36 Mn2 N4 97.27(10) . . ?
C35 Mn2 N4 173.97(9) . . ?
C37 Mn2 N3 91.42(10) . . ?
C36 Mn2 N3 174.80(10) . . ?
C35 Mn2 N3 95.76(9) . . ?
N4 Mn2 N3 78.21(8) . . ?
C37 Mn2 N2 176.20(10) . . ?
C36 Mn2 N2 94.34(10) . . ?
C35 Mn2 N2 94.00(10) . . ?
N4 Mn2 N2 85.65(8) . . ?
N3 Mn2 N2 87.94(8) . . ?

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
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C6 -175.5(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C6 C3 C4 C5 175.7(2) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C4 C3 C6 C7 37.9(4) . . . . ?
C2 C3 C6 C7 -146.5(2) . . . . ?
C3 C6 C7 C8 83.5(3) . . . . ?
C6 C7 C8 C11 -59.7(3) . . . . ?
N2 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C9 C10 C11 C8 -178.3(2) . . . . ?
C7 C8 C11 C12 -81.4(3) . . . . ?
C7 C8 C11 C10 98.3(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C8 C11 C12 C13 179.0(2) . . . . ?
C11 C12 C13 N2 -0.3(4) . . . . ?
N4 C14 C15 N3 -3.9(3) . . . . ?
S2 C14 C15 N3 177.68(18) . . . . ?
N4 C14 C15 S1 172.95(17) . . . . ?
S2 C14 C15 S1 -5.5(3) . . . . ?
N3 C16 C17 C18 -175.0(2) . . . . ?
C16 C17 C18 C19 -106.7(3) . . . . ?
C16 C17 C18 C23 68.1(3) . . . . ?
C23 C18 C19 C20 -0.6(4) . . . . ?
C17 C18 C19 C20 174.3(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
C17 C18 C23 C22 -173.8(3) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
N4 C24 C25 C26 178.6(2) . . . . ?
C24 C25 C26 C31 89.6(3) . . . . ?
C24 C25 C26 C27 -87.7(3) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 177.1(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C26 -0.1(4) . . . . ?
C27 C26 C31 C30 0.4(4) . . . . ?
C25 C26 C31 C30 -176.9(3) . . . . ?
C4 C5 N1 C1 -0.6(4) . . . . ?
C4 C5 N1 Mn1 -178.1(2) . . . . ?
C2 C1 N1 C5 0.9(4) . . . . ?
C2 C1 N1 Mn1 178.42(19) . . . . ?
C10 C9 N2 C13 0.2(4) . . . . ?
C10 C9 N2 Mn2 178.6(2) . . . . ?
C12 C13 N2 C9 0.5(4) . . . . ?
C12 C13 N2 Mn2 -177.9(2) . . . . ?
C14 C15 N3 C16 178.2(2) . . . . ?
S1 C15 N3 C16 1.6(3) . . . . ?
C14 C15 N3 Mn2 4.2(3) . . . . ?
S1 C15 N3 Mn2 -172.41(13) . . . . ?
C17 C16 N3 C15 -95.2(3) . . . . ?
C17 C16 N3 Mn2 78.3(2) . . . . ?
C15 C14 N4 C24 -176.3(2) . . . . ?
S2 C14 N4 C24 2.1(3) . . . . ?
C15 C14 N4 Mn2 1.7(3) . . . . ?
S2 C14 N4 Mn2 -179.96(13) . . . . ?
C25 C24 N4 C14 88.1(3) . . . . ?
C25 C24 N4 Mn2 -89.7(2) . . . . ?
N3 C15 S1 Mn1 -158.9(2) . . . . ?
C14 C15 S1 Mn1 24.66(19) . . . . ?
N4 C14 S2 Mn1 164.7(2) . . . . ?
C15 C14 S2 Mn1 -17.0(2) . . . . ?

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
_geom_hbond_publ_flag
C13 H13 O5 0.95 2.62 3.428(3) 142.9 3_667 yes
C16 H16A O3 0.99 2.63 3.201(3) 116.9 3_666 yes
C24 H24B O5 0.99 2.65 3.641(3) 174.6 3_667 yes

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.075


# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O5       ..O5       .       2.83 Ang.  
RESPONSE: These are short contacts between atoms related by an
inversion centre.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: These reflections are outliers / cut by the beamstop.
;
# end Validation Reply Form
