#------------------------------------------------------------------------------
#$Date: 2026-03-13 03:30:57 +0100 (Fri, 13 Mar 2026) $
#$Revision: 305068 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251796
loop_
_publ_author_name
'Das, Devangana'
'Saravanan, Nivas'
'Kumar, Abhishek'
'Krishnaswamy, Shobhana'
'Dhayalan, Arunkumar'
'Manimaran, Bala.'
_publ_section_title
;
 Manganese(i) based NN∩SS bis-chelated homo-binuclear
 metallacycles: synthesis, spectral, crystallographic, anticancer
 potential and molecular docking studies
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              13812
_journal_page_last               13820
_journal_paper_doi               10.1039/D6RA00337K
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C38 H34 Cl2 Mn2 N4 O6 S2'
_chemical_formula_weight         887.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-11 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.7820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3703(3)
_cell_length_b                   20.9368(7)
_cell_length_c                   18.2449(5)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.96
_cell_volume                     3961.0(2)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+5.8167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7520
_reflns_number_total             8711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra00337k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251796
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.951
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'
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 . . . . .
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'
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_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_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
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) . . . . ?
