# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_LUQMAN27
_database_code_depnum_ccdc_archive 'CCDC 2478490'
loop_
_audit_author_name
_audit_author_address
'Muhammad Nawaz Tahir'
;University of Sargodha, Pakistan
Pakistan
;
_audit_update_record             
;
2025-08-05 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
"[2,2'-[(1E,2E)-hydrazinediylidenedi-(E)-methanylylidene]bis(5-methoxyphenolato)]{Bis[(2-hydroxy-3-methoxyphenyl)methylene] succino hydrazide}Manganese(II)bis[dimethylformamide). di[dimethylformamide]"
_chemical_formula_moiety         'C42 H46 Mn2 N8 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H60 Mn2 N10 O14'
_chemical_formula_iupac          'C48 H60 Mn2 N10 O14'
_chemical_formula_weight         1110.94

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   30.310(8)
_cell_length_b                   8.438(2)
_cell_length_c                   23.246(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.897(5)
_cell_angle_gamma                90
_cell_volume                     5302(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3395
_cell_measurement_theta_min      1.507
_cell_measurement_theta_max      28.361
_cell_measurement_temperature    296(2)
_exptl_crystal_description       rod
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.7654
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.927
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0.748
_diffrn_reflns_number            20794
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             6564
_reflns_number_gt                3395
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         6564
_refine_ls_number_parameters     344
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+30.8700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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
Mn1 Mn 0.02952(3) 0.87628(9) 0.16264(3) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.05587(15) 0.7468(5) 0.09743(18) 0.0520(10) Uani 1 1 d . . . . .
O2 O -0.02527(13) 0.9468(5) 0.08611(15) 0.0440(9) Uani 1 1 d . . . . .
O3 O 0.06902(13) 1.0577(4) 0.16994(16) 0.0405(9) Uani 1 1 d . . . . .
O4 O -0.00128(16) 0.6824(4) 0.1690(2) 0.0535(11) Uani 1 1 d . . . . .
O5 O 0.2014(2) 1.4301(9) 0.2585(3) 0.114(2) Uani 1 1 d . . . . .
O6 O -0.18192(16) 1.1049(6) -0.07752(18) 0.0674(13) Uani 1 1 d . . . . .
N1 N 0.0401(2) 0.6454(6) -0.0003(2) 0.0587(14) Uani 1 1 d . . . . .
N2 N -0.00952(15) 1.0002(4) 0.21592(16) 0.0285(9) Uani 1 1 d . . . . .
N3 N 0.08514(19) 0.7793(5) 0.2367(2) 0.0420(11) Uani 1 1 d . . . . .
N4 N 0.0745(3) 0.6256(6) 0.2526(3) 0.0680(17) Uani 1 1 d . . . . .
C1 C 0.0314(2) 0.7410(6) 0.0379(3) 0.0485(15) Uani 1 1 d . . . . .
H1 H 0.004771 0.810165 0.018765 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0822(3) 0.5408(11) 0.0258(4) 0.098(3) Uani 1 1 d . . . . .
H2A H 0.072914 0.439051 0.005382 0.147 Uiso 1 1 calc R U . . .
H2B H 0.093508 0.529197 0.071416 0.147 Uiso 1 1 calc R U . . .
H2C H 0.108291 0.584543 0.018096 0.147 Uiso 1 1 calc R U . . .
C3 C 0.0113(3) 0.6499(8) -0.0698(3) 0.088(3) Uani 1 1 d . . . . .
H3A H -0.005155 0.550168 -0.084744 0.132 Uiso 1 1 calc R U . . .
H3B H 0.032834 0.669550 -0.089143 0.132 Uiso 1 1 calc R U . . .
H3C H -0.012829 0.733065 -0.081481 0.132 Uiso 1 1 calc R U . . .
C4 C -0.06879(18) 1.0077(6) 0.0710(2) 0.0309(11) Uani 1 1 d . . . . .
C5 C -0.10247(19) 1.0190(6) 0.0053(2) 0.0359(12) Uani 1 1 d . . . . .
H5 H -0.093846 0.977209 -0.025232 0.043 Uiso 1 1 calc R U . . .
C6 C -0.1475(2) 1.0898(7) -0.0148(2) 0.0457(14) Uani 1 1 d . . . . .
C7 C -0.1611(2) 1.1542(8) 0.0304(3) 0.0579(17) Uani 1 1 d . . . . .
H7 H -0.191165 1.206418 0.016982 0.070 Uiso 1 1 calc R U . . .
C8 C -0.1293(2) 1.1388(7) 0.0947(3) 0.0504(15) Uani 1 1 d . . . . .
H8 H -0.138943 1.178919 0.124551 0.061 Uiso 1 1 calc R U . . .
C9 C -0.08350(18) 1.0668(5) 0.1175(2) 0.0311(11) Uani 1 1 d . . . . .
C10 C -0.05371(19) 1.0542(5) 0.1858(2) 0.0302(11) Uani 1 1 d . . . . .
H10 H -0.068114 1.089323 0.211365 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1719(3) 1.0259(10) -0.1252(3) 0.080(2) Uani 1 1 d . . . . .
H11A H -0.142254 1.068306 -0.124327 0.119 Uiso 1 1 calc R U . . .
H11B H -0.199117 1.042162 -0.167128 0.119 Uiso 1 1 calc R U . . .
H11C H -0.167763 0.914489 -0.115909 0.119 Uiso 1 1 calc R U . . .
C12 C 0.1145(2) 1.0909(6) 0.2134(2) 0.0405(13) Uani 1 1 d . . . . .
C13 C 0.1338(2) 1.2439(8) 0.2123(3) 0.0575(17) Uani 1 1 d . . . . .
H13 H 0.114338 1.316849 0.181129 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1812(3) 1.2857(10) 0.2574(4) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.2116(3) 1.1782(13) 0.3050(4) 0.088(3) Uani 1 1 d . . . . .
H15 H 0.243433 1.206001 0.335170 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1932(2) 1.0345(11) 0.3053(3) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.213223 0.962525 0.336536 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1455(2) 0.9861(8) 0.2615(2) 0.0525(16) Uani 1 1 d . . . . .
C18 C 0.1289(2) 0.8337(8) 0.2690(3) 0.0551(17) Uani 1 1 d . . . . .
H18 H 0.151867 0.767571 0.300107 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1758(4) 1.5343(10) 0.2058(6) 0.116(4) Uani 1 1 d . . . . .
H19A H 0.143632 1.557045 0.202312 0.174 Uiso 1 1 calc R U . . .
H19B H 0.172248 1.485166 0.166657 0.174 Uiso 1 1 calc R U . . .
H19C H 0.194128 1.631076 0.212661 0.174 Uiso 1 1 calc R U . . .
C20 C 0.0289(3) 0.5912(6) 0.2160(4) 0.062(2) Uani 1 1 d D . . . .
C21A C 0.0011(4) 0.4397(8) 0.2178(5) 0.044(2) Uani 0.650(13) 1 d D . P A 1
H21A H -0.032106 0.439518 0.182343 0.053 Uiso 0.650(13) 1 calc R U P A 1
H21B H 0.018335 0.346302 0.214300 0.053 Uiso 0.650(13) 1 calc R U P A 1
C21B C 0.0254(9) 0.4428(15) 0.2514(9) 0.044(2) Uani 0.350(13) 1 d D . P A 2
H21C H 0.029847 0.348373 0.230802 0.053 Uiso 0.350(13) 1 calc R U P A 2
H21D H 0.050715 0.444478 0.295871 0.053 Uiso 0.350(13) 1 calc R U P A 2
O7 O 0.2954(4) 0.1230(11) -0.0647(4) 0.168(4) Uani 1 1 d . . . . .
N5 N 0.3111(3) 0.0934(8) 0.0396(3) 0.086(2) Uani 1 1 d . . . . .
C22 C 0.2853(5) 0.0716(14) -0.0231(6) 0.135(4) Uani 1 1 d . . . . .
H22 H 0.256617 0.011264 -0.036942 0.162 Uiso 1 1 calc R U . . .
C23 C 0.3557(4) 0.1778(12) 0.0664(5) 0.117(4) Uani 1 1 d . . . . .
H23A H 0.352226 0.269824 0.088311 0.176 Uiso 1 1 calc R U . . .
H23B H 0.363770 0.210135 0.032683 0.176 Uiso 1 1 calc R U . . .
H23C H 0.381563 0.111559 0.096466 0.176 Uiso 1 1 calc R U . . .
C24 C 0.2936(4) 0.0302(13) 0.0847(5) 0.126(4) Uani 1 1 d . . . . .
H24A H 0.278510 0.113747 0.097608 0.189 Uiso 1 1 calc R U . . .
H24B H 0.321073 -0.012432 0.121979 0.189 Uiso 1 1 calc R U . . .
H24C H 0.269759 -0.052052 0.063770 0.189 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.898(3) . ?
Mn1 O3 1.903(3) . ?
Mn1 O4 1.922(4) . ?
Mn1 N3 1.962(5) . ?
Mn1 O1 2.286(4) . ?
Mn1 N2 2.314(4) . ?
O1 C1 1.241(6) . ?
O2 C4 1.307(6) . ?
O3 C12 1.320(6) . ?
O4 C20 1.311(8) . ?
O5 C14 1.358(9) . ?
O5 C19 1.421(11) . ?
O6 C6 1.361(6) . ?
O6 C11 1.438(7) . ?
N1 C1 1.312(7) . ?
N1 C2 1.440(9) . ?
N1 C3 1.448(8) . ?
N2 C10 1.282(6) . ?
N2 N2 1.420(6) 2 ?
N3 C18 1.277(7) . ?
N3 N4 1.426(7) . ?
N4 C20 1.285(9) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.405(6) . ?
C4 C9 1.432(6) . ?
C5 C6 1.363(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(8) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.433(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.402(8) . ?
C12 C13 1.422(8) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(11) . ?
C15 C16 1.336(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.421(9) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21B 1.530(9) . ?
C20 C21A 1.544(7) . ?
C21A C21A 1.525(18) 2 ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21B C21B 1.51(4) 2 ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
O7 C22 1.218(12) . ?
N5 C22 1.320(12) . ?
N5 C23 1.399(10) . ?
N5 C24 1.472(10) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 Mn1 O3 94.58(16) . . ?
O2 Mn1 O4 95.14(18) . . ?
O3 Mn1 O4 170.26(18) . . ?
O2 Mn1 N3 173.30(18) . . ?
O3 Mn1 N3 90.06(18) . . ?
O4 Mn1 N3 80.3(2) . . ?
O2 Mn1 O1 87.04(15) . . ?
O3 Mn1 O1 92.82(15) . . ?
O4 Mn1 O1 88.39(15) . . ?
N3 Mn1 O1 87.90(16) . . ?
O2 Mn1 N2 85.27(14) . . ?
O3 Mn1 N2 92.42(14) . . ?
O4 Mn1 N2 87.68(14) . . ?
N3 Mn1 N2 99.38(15) . . ?
O1 Mn1 N2 171.02(14) . . ?
C1 O1 Mn1 123.1(4) . . ?
C4 O2 Mn1 136.3(3) . . ?
C12 O3 Mn1 129.6(3) . . ?
C20 O4 Mn1 112.5(4) . . ?
C14 O5 C19 118.2(7) . . ?
C6 O6 C11 117.0(5) . . ?
C1 N1 C2 120.2(6) . . ?
C1 N1 C3 122.3(6) . . ?
C2 N1 C3 117.3(6) . . ?
C10 N2 N2 113.9(4) . 2 ?
C10 N2 Mn1 122.0(3) . . ?
N2 N2 Mn1 123.3(3) 2 . ?
C18 N3 N4 118.2(5) . . ?
C18 N3 Mn1 128.1(4) . . ?
N4 N3 Mn1 113.7(4) . . ?
C20 N4 N3 109.6(5) . . ?
O1 C1 N1 125.2(6) . . ?
O1 C1 H1 117.4 . . ?
N1 C1 H1 117.4 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C5 117.9(4) . . ?
O2 C4 C9 123.7(4) . . ?
C5 C4 C9 118.4(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O6 C6 C5 124.9(5) . . ?
O6 C6 C7 115.0(5) . . ?
C5 C6 C7 120.0(5) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 123.3(5) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C10 118.5(4) . . ?
C4 C9 C10 123.8(4) . . ?
N2 C10 C9 127.6(4) . . ?
N2 C10 H10 116.2 . . ?
C9 C10 H10 116.2 . . ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C17 124.6(5) . . ?
O3 C12 C13 118.3(5) . . ?
C17 C12 C13 117.1(5) . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O5 C14 C13 123.1(8) . . ?
O5 C14 C15 115.8(8) . . ?
C13 C14 C15 121.1(7) . . ?
C16 C15 C14 117.6(7) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 123.8(8) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C12 119.7(6) . . ?
C16 C17 C18 118.8(6) . . ?
C12 C17 C18 121.4(5) . . ?
N3 C18 C17 125.9(5) . . ?
N3 C18 H18 117.1 . . ?
C17 C18 H18 117.1 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 O4 123.8(5) . . ?
N4 C20 C21B 98.3(11) . . ?
O4 C20 C21B 137.4(11) . . ?
N4 C20 C21A 127.2(8) . . ?
O4 C20 C21A 108.9(7) . . ?
C21A C21A C20 107.1(7) 2 . ?
C21A C21A H21A 110.3 2 . ?
C20 C21A H21A 110.3 . . ?
C21A C21A H21B 110.3 2 . ?
C20 C21A H21B 110.3 . . ?
H21A C21A H21B 108.5 . . ?
C21B C21B C20 107.2(14) 2 . ?
C21B C21B H21C 110.3 2 . ?
C20 C21B H21C 110.3 . . ?
C21B C21B H21D 110.3 2 . ?
C20 C21B H21D 110.3 . . ?
H21C C21B H21D 108.5 . . ?
C22 N5 C23 122.2(9) . . ?
C22 N5 C24 120.7(9) . . ?
C23 N5 C24 117.0(7) . . ?
O7 C22 N5 126.2(12) . . ?
O7 C22 H22 116.9 . . ?
N5 C22 H22 116.9 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
O3 Mn1 O2 C4 -104.2(5) . . . . ?
O4 Mn1 O2 C4 75.1(5) . . . . ?
O1 Mn1 O2 C4 163.3(5) . . . . ?
N2 Mn1 O2 C4 -12.1(5) . . . . ?
C18 N3 N4 C20 179.4(5) . . . . ?
Mn1 N3 N4 C20 -3.8(6) . . . . ?
Mn1 O1 C1 N1 -166.5(4) . . . . ?
C2 N1 C1 O1 -3.1(9) . . . . ?
C3 N1 C1 O1 -177.2(6) . . . . ?
Mn1 O2 C4 C5 -169.2(4) . . . . ?
Mn1 O2 C4 C9 12.4(8) . . . . ?
O2 C4 C5 C6 -175.9(5) . . . . ?
C9 C4 C5 C6 2.6(7) . . . . ?
C11 O6 C6 C5 6.7(9) . . . . ?
C11 O6 C6 C7 -173.5(6) . . . . ?
C4 C5 C6 O6 -179.9(5) . . . . ?
C4 C5 C6 C7 0.3(9) . . . . ?
O6 C6 C7 C8 177.6(6) . . . . ?
C5 C6 C7 C8 -2.6(9) . . . . ?
C6 C7 C8 C9 2.0(10) . . . . ?
C7 C8 C9 C4 0.9(9) . . . . ?
C7 C8 C9 C10 -178.6(6) . . . . ?
O2 C4 C9 C8 175.2(5) . . . . ?
C5 C4 C9 C8 -3.1(7) . . . . ?
O2 C4 C9 C10 -5.2(8) . . . . ?
C5 C4 C9 C10 176.4(4) . . . . ?
N2 N2 C10 C9 -178.6(4) 2 . . . ?
Mn1 N2 C10 C9 -8.3(6) . . . . ?
C8 C9 C10 N2 -175.6(5) . . . . ?
C4 C9 C10 N2 4.9(8) . . . . ?
Mn1 O3 C12 C17 6.5(7) . . . . ?
Mn1 O3 C12 C13 -172.7(4) . . . . ?
O3 C12 C13 C14 179.3(5) . . . . ?
C17 C12 C13 C14 0.0(8) . . . . ?
C19 O5 C14 C13 -9.7(11) . . . . ?
C19 O5 C14 C15 170.0(8) . . . . ?
C12 C13 C14 O5 180.0(6) . . . . ?
C12 C13 C14 C15 0.3(10) . . . . ?
O5 C14 C15 C16 -179.8(6) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C15 C16 C17 C12 0.7(10) . . . . ?
C15 C16 C17 C18 -176.2(7) . . . . ?
O3 C12 C17 C16 -179.7(5) . . . . ?
C13 C12 C17 C16 -0.4(8) . . . . ?
O3 C12 C17 C18 -2.8(8) . . . . ?
C13 C12 C17 C18 176.4(5) . . . . ?
N4 N3 C18 C17 -177.4(5) . . . . ?
Mn1 N3 C18 C17 6.3(8) . . . . ?
C16 C17 C18 N3 173.1(6) . . . . ?
C12 C17 C18 N3 -3.8(9) . . . . ?
N3 N4 C20 O4 3.6(8) . . . . ?
N3 N4 C20 C21B -169.3(8) . . . . ?
N3 N4 C20 C21A -177.7(6) . . . . ?
Mn1 O4 C20 N4 -1.7(7) . . . . ?
Mn1 O4 C20 C21B 168.0(11) . . . . ?
Mn1 O4 C20 C21A 179.5(4) . . . . ?
N4 C20 C21A C21A 65.1(12) . . . 2 ?
O4 C20 C21A C21A -116.1(10) . . . 2 ?
N4 C20 C21B C21B 142.8(15) . . . 2 ?
O4 C20 C21B C21B -29(2) . . . 2 ?
C23 N5 C22 O7 -2(2) . . . . ?
C24 N5 C22 O7 177.4(12) . . . . ?

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
C1 H1 O2 0.93 2.43 2.994(7) 119.2 . yes

_refine_diff_density_max         1.118
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.091

