# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mn-oh
_database_code_depnum_ccdc_archive 'CCDC 2178193'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal' 'Indian Institute of Technology Guwahati'
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38 Mn N4 O6'
_chemical_formula_weight         821.76

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'
Mn Mn 0.3368 0.7283 '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'

_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                   9.8(2)
_cell_length_b                   10.4(2)
_cell_length_c                   21.2(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.6(7)
_cell_angle_gamma                90
_cell_volume                     2009(68)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    433
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.385
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            6827
_diffrn_reflns_av_unetI/netI     0.2774
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3524
_reflns_number_gt                1310
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3524
_refine_ls_number_parameters     270
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      1.107
_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
Mn1 Mn 0.000000 0.000000 0.000000 0.0516(5) Uani 1 2 d DS . P . .
O1 O -0.1615(5) -0.0834(4) 0.0323(2) 0.0686(15) Uani 1 1 d D . . . .
H1# H -0.182019 -0.033433 0.057373 0.103 Uiso 1 1 d R U . . .
O2 O -0.2031(6) 0.7624(4) 0.1413(3) 0.0630(14) Uani 1 1 d . . . . .
O3 O 0.6772(6) -0.0991(5) 0.3791(3) 0.0773(17) Uani 1 1 d . . . . .
N1 N 0.1307(6) -0.1390(5) 0.0395(3) 0.0492(15) Uani 1 1 d . . . . .
N2 N 0.0598(6) 0.0956(5) 0.0849(3) 0.0487(15) Uani 1 1 d . . . . .
C1 C 0.1617(8) 0.1442(7) 0.1925(4) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.222781 0.137901 0.237938 0.082 Uiso 1 1 calc R U . . .
C2 C 0.0707(8) 0.2356(7) 0.1668(4) 0.067(2) Uani 1 1 d . . . . .
H48 H 0.050525 0.305383 0.189435 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0095(8) 0.2087(6) 0.0989(3) 0.0518(19) Uani 1 1 d . . . . .
C4 C -0.0860(7) 0.2812(7) 0.0555(4) 0.0534(19) Uani 1 1 d . . . . .
C5 C -0.1172(8) 0.4085(6) 0.0795(3) 0.0467(17) Uani 1 1 d . . . . .
C6 C -0.0179(8) 0.5009(6) 0.0953(3) 0.0517(17) Uani 1 1 d . . . . .
H6 H 0.072824 0.487251 0.091792 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0498(8) 0.6166(6) 0.1170(4) 0.0532(19) Uani 1 1 d . . . . .
H7 H 0.021518 0.680617 0.129419 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1792(9) 0.6405(6) 0.1208(3) 0.054(2) Uani 1 1 d . . . . .
C9 C -0.3371(9) 0.7927(8) 0.1439(4) 0.075(2) Uani 1 1 d . . . . .
H9A H -0.413008 0.772631 0.101164 0.113 Uiso 1 1 calc R U . . .
H9B H -0.340044 0.882775 0.153143 0.113 Uiso 1 1 calc R U . . .
H9C H -0.352076 0.743766 0.179222 0.113 Uiso 1 1 calc R U . . .
C10 C -0.2823(9) 0.5487(7) 0.1055(3) 0.060(2) Uani 1 1 d . . . . .
H10 H -0.372898 0.563661 0.108837 0.072 Uiso 1 1 calc R U . . .
C11 C -0.2494(9) 0.4325(6) 0.0847(4) 0.058(2) Uani 1 1 d . . . . .
H11 H -0.319423 0.367493 0.073779 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1519(7) -0.2506(6) 0.0080(3) 0.0457(17) Uani 1 1 d . . . . .
C13 C 0.2499(8) -0.3196(6) 0.0540(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.279644 -0.401606 0.047092 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2988(8) -0.2579(6) 0.1096(4) 0.0528(19) Uani 1 1 d . . . . .
H14 H 0.373454 -0.284526 0.149254 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2221(8) -0.1459(6) 0.1006(4) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.2351(8) -0.0539(7) 0.1493(4) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.3472(8) -0.0672(6) 0.2128(4) 0.055(2) Uani 1 1 d . . . . .
C18 C 0.4656(9) -0.0001(7) 0.2221(4) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.470320 0.055631 0.188704 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5740(8) -0.0122(8) 0.2776(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.658421 0.036477 0.285795 0.084 Uiso 1 1 calc R U . . .
C20 C 0.5663(10) -0.0962(8) 0.3248(4) 0.065(2) Uani 1 1 d . . . . .
C21 C 0.6766(10) -0.1822(9) 0.4290(5) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.663493 -0.268483 0.411669 0.140 Uiso 1 1 calc R U . . .
H21B H 0.597733 -0.160446 0.443612 0.140 Uiso 1 1 calc R U . . .
H21C H 0.768297 -0.176094 0.466719 0.140 Uiso 1 1 calc R U . . .
C22 C 0.4505(8) -0.1683(8) 0.3165(4) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.448111 -0.226458 0.349346 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3390(8) -0.1535(7) 0.2593(4) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.254286 -0.202069 0.250561 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1553(9) 0.0551(7) 0.1420(4) 0.061(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
Mn1 N1 1.91(3) . ?
Mn1 N1 1.91(3) 3 ?
Mn1 N2 1.95(3) 3 ?
Mn1 N2 1.95(3) . ?
Mn1 O1 2.13(3) . ?
Mn1 O1 2.13(3) 3 ?
O1 H1# 0.8189 . ?
O2 C9 1.37(3) . ?
O2 C8 1.39(2) . ?
O3 C20 1.26(2) . ?
O3 C21 1.37(2) . ?
N1 C15 1.28(2) . ?
N1 C12 1.39(2) . ?
N2 C24 1.30(2) . ?
N2 C3 1.35(2) . ?
C1 C2 1.28(2) . ?
C1 C24 1.40(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.37(3) . ?
C2 H48 0.9300 . ?
C3 C4 1.287(19) . ?
C4 C12 1.30(2) 3 ?
C4 C5 1.49(2) . ?
C5 C6 1.32(2) . ?
C5 C11 1.36(3) . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.32(3) . ?
C7 H7 0.9300 . ?
C8 C10 1.34(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.304(19) . ?
C13 C14 1.27(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C16 C24 1.35(2) . ?
C16 C17 1.40(2) . ?
C17 C18 1.30(2) . ?
C17 C23 1.36(2) . ?
C18 C19 1.27(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.35(2) . ?
C19 H19 0.9300 . ?
C20 C22 1.32(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.31(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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 Mn1 N1 180.0 . 3 ?
N1 Mn1 N2 86.8(12) . 3 ?
N1 Mn1 N2 93.2(12) 3 3 ?
N1 Mn1 N2 93.2(12) . . ?
N1 Mn1 N2 86.8(12) 3 . ?
N2 Mn1 N2 180.0 3 . ?
N1 Mn1 O1 90.5(14) . . ?
N1 Mn1 O1 89.5(14) 3 . ?
N2 Mn1 O1 94.8(11) 3 . ?
N2 Mn1 O1 85.2(11) . . ?
N1 Mn1 O1 89.5(14) . 3 ?
N1 Mn1 O1 90.5(14) 3 3 ?
N2 Mn1 O1 85.2(11) 3 3 ?
N2 Mn1 O1 94.8(11) . 3 ?
O1 Mn1 O1 180.0(3) . 3 ?
Mn1 O1 H1# 109.8 . . ?
C9 O2 C8 119.8(7) . . ?
C20 O3 C21 118.3(13) . . ?
C15 N1 C12 105.5(10) . . ?
C15 N1 Mn1 126.5(8) . . ?
C12 N1 Mn1 127.9(11) . . ?
C24 N2 C3 105.8(11) . . ?
C24 N2 Mn1 124.4(12) . . ?
C3 N2 Mn1 129.6(7) . . ?
C2 C1 C24 109.7(14) . . ?
C2 C1 H1 125.1 . . ?
C24 C1 H1 125.1 . . ?
C1 C2 C3 105.2(11) . . ?
C1 C2 H48 127.4 . . ?
C3 C2 H48 127.4 . . ?
C4 C3 N2 125.6(12) . . ?
C4 C3 C2 123.6(12) . . ?
N2 C3 C2 110.8(8) . . ?
C3 C4 C12 123.3(12) . 3 ?
C3 C4 C5 117.6(13) . . ?
C12 C4 C5 119.0(8) 3 . ?
C6 C5 C11 118.7(13) . . ?
C6 C5 C4 120.6(14) . . ?
C11 C5 C4 120.7(7) . . ?
C5 C6 C7 119.3(14) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 122.0(8) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C10 120.3(13) . . ?
C7 C8 O2 117.8(7) . . ?
C10 C8 O2 121.8(14) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 117.6(15) . . ?
C8 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C5 C11 C10 122.2(8) . . ?
C5 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C4 C12 C13 126.0(12) 3 . ?
C4 C12 N1 126.6(8) 3 . ?
C13 C12 N1 107.4(14) . . ?
C14 C13 C12 109.8(14) . . ?
C14 C13 H13 125.1 . . ?
C12 C13 H13 125.1 . . ?
C13 C14 C15 107.5(11) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
N1 C15 C14 109.6(9) . . ?
N1 C15 C16 123.9(11) . . ?
C14 C15 C16 126.5(11) . . ?
C24 C16 C15 127.3(11) . . ?
C24 C16 C17 114.2(10) . . ?
C15 C16 C17 118.4(12) . . ?
C18 C17 C23 122.0(11) . . ?
C18 C17 C16 115.7(12) . . ?
C23 C17 C16 122.0(12) . . ?
C19 C18 C17 118.9(13) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.6(13) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O3 C20 C22 121.4(13) . . ?
O3 C20 C19 115.3(14) . . ?
C22 C20 C19 123.3(11) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 116.3(13) . . ?
C23 C22 H22 121.9 . . ?
C20 C22 H22 121.9 . . ?
C22 C23 C17 119.8(13) . . ?
C22 C23 H23 120.1 . . ?
C17 C23 H23 120.1 . . ?
N2 C24 C16 124.4(9) . . ?
N2 C24 C1 108.3(14) . . ?
C16 C24 C1 127.3(11) . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.074

