# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2161591'
loop_
_audit_author_name
_audit_author_address
MnDDBP
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Mn2 N2 O10'
_chemical_formula_sum            'C20 H12 Mn2 N2 O10'
_chemical_formula_weight         550.20
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3929(5)
_cell_length_b                   12.4098(5)
_cell_length_c                   17.0932(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.9600(10)
_cell_angle_gamma                90
_cell_volume                     3264.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7826.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6473
_reflns_number_total             7465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+1.1532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1W-H1WB
 0.82 with sigma of 0.02
 O1W-H1WA
 0.82 with sigma of 0.02
 O2W-H2WB
 0.82 with sigma of 0.02
 O2W-H2WA
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.94021(2) 0.49505(2) 0.90393(2) 0.02062(6) Uani 1 1 d . . . . .
Mn2 Mn 1.02535(2) 0.76364(2) 0.88527(2) 0.01532(5) Uani 1 1 d . . . . .
O1 O 0.92066(7) 0.72850(9) 0.80826(7) 0.0366(3) Uani 1 1 d . . . . .
O1W O 0.96680(10) 0.38281(10) 0.81376(7) 0.0405(3) Uani 1 1 d D . . . .
H1WA H 0.9649(18) 0.3147(15) 0.8265(16) 0.087(9) Uiso 1 1 d D . . . .
H1WB H 0.927(2) 0.397(4) 0.781(2) 0.20(2) Uiso 1 1 d D . . . .
O2 O 0.84917(7) 0.57628(9) 0.83263(7) 0.0350(3) Uani 1 1 d . . . . .
O2W O 1.05535(6) 0.58941(8) 0.88356(6) 0.02032(19) Uani 1 1 d D . . . .
H2WA H 1.0895(14) 0.584(2) 0.9235(12) 0.071(8) Uiso 1 1 d D . . . .
H2WB H 1.0951(13) 0.5873(19) 0.8441(11) 0.063(7) Uiso 1 1 d D . . . .
O3 O 0.62185(6) 0.70976(8) 0.48095(6) 0.0238(2) Uani 1 1 d . . . . .
O4 O 0.62475(7) 0.87856(8) 0.52542(6) 0.0268(2) Uani 1 1 d . . . A 1
O5 O 0.43306(7) 0.73802(8) 0.48034(6) 0.0244(2) Uani 1 1 d . . . . .
O6 O 0.43393(7) 0.91268(8) 0.51167(6) 0.0279(2) Uani 1 1 d . . . B 1
O7 O 0.12261(7) 0.78139(9) 0.79467(6) 0.0307(2) Uani 1 1 d . . . . .
O8 O 0.16347(10) 0.61049(10) 0.77934(9) 0.0588(4) Uani 1 1 d . . . . .
N1 N 0.49868(7) 0.44356(9) 0.62252(7) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.51775(7) 0.66475(9) 0.63309(6) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.86147(9) 0.66172(12) 0.79530(8) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.80101(9) 0.68822(12) 0.72806(8) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.81826(10) 0.77920(13) 0.68429(10) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.8663 0.8216 0.6970 0.042 Uiso 1 1 calc R . . . .
C4 C 0.76481(10) 0.80781(13) 0.62180(10) 0.0331(4) Uani 1 1 d . . . . .
H4 H 0.7772 0.8690 0.5927 0.040 Uiso 1 1 calc R . . . .
C5 C 0.69286(9) 0.74534(11) 0.60253(8) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.67254(8) 0.65475(10) 0.64775(8) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.72763(9) 0.62573(11) 0.70988(8) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.7156 0.5647 0.7393 0.028 Uiso 1 1 calc R . . . .
C8 C 0.64128(8) 0.77868(11) 0.53132(8) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.58748(8) 0.59974(10) 0.63554(7) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.57729(9) 0.48844(11) 0.63077(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.6261 0.4444 0.6334 0.028 Uiso 1 1 calc R . . . .
C11 C 0.42973(9) 0.50893(11) 0.61968(8) 0.0224(3) Uani 1 1 d . . . . .
H11 H 0.3745 0.4794 0.6136 0.027 Uiso 1 1 calc R . . . .
C12 C 0.43869(8) 0.62009(10) 0.62564(7) 0.0180(2) Uani 1 1 d . . . . .
C13 C 0.36264(9) 0.69310(10) 0.63270(8) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.30067(9) 0.66793(11) 0.68730(8) 0.0249(3) Uani 1 1 d . . . . .
H14 H 0.3028 0.6014 0.7123 0.030 Uiso 1 1 calc R . . . .
C15 C 0.23493(10) 0.74077(12) 0.70553(9) 0.0277(3) Uani 1 1 d . . . . .
C16 C 0.23328(11) 0.84061(12) 0.66946(10) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.1921 0.8915 0.6837 0.040 Uiso 1 1 calc R . . . .
C17 C 0.29291(10) 0.86478(12) 0.61221(9) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.2902 0.9312 0.5870 0.036 Uiso 1 1 calc R . . . .
C18 C 0.35644(9) 0.79140(10) 0.59203(8) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.41289(8) 0.81512(10) 0.52297(7) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.16802(10) 0.70898(13) 0.76482(9) 0.0301(3) 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 O1W 2.1223(12) . ?
Mn1 O2 2.0995(10) . ?
Mn1 O2W 2.1573(10) . ?
Mn1 O4 2.1421(10) 2_646 ?
Mn1 O6 2.1722(10) 4_676 ?
Mn2 O1 2.1092(10) . ?
Mn2 O2W 2.2112(10) . ?
Mn2 O3 2.2155(9) 4_676 ?
Mn2 O5 2.1763(10) 4_676 ?
Mn2 O7 2.1831(10) 1_655 ?
Mn2 N1 2.2667(11) 2_656 ?
O1 C1 1.2487(18) . ?
O1W H1WA 0.873(17) . ?
O1W H1WB 0.835(19) . ?
O2 C1 1.2536(18) . ?
O2W H2WA 0.857(16) . ?
O2W H2WB 0.918(16) . ?
O3 Mn2 2.2155(9) 4_575 ?
O3 C8 1.2465(16) . ?
O4 Mn1 2.1421(10) 2_656 ?
O4 C8 1.2689(16) . ?
O5 Mn2 2.1763(10) 4_575 ?
O5 C19 1.2451(16) . ?
O6 Mn1 2.1722(10) 4_575 ?
O6 C19 1.2689(16) . ?
O7 Mn2 2.1831(10) 1_455 ?
O7 C20 1.2524(18) . ?
O8 C20 1.2494(19) . ?
N1 Mn2 2.2667(11) 2_646 ?
N1 C10 1.3374(17) . ?
N1 C11 1.3361(17) . ?
N2 C9 1.3428(17) . ?
N2 C12 1.3414(17) . ?
C1 C2 1.5031(18) . ?
C2 C3 1.383(2) . ?
C2 C7 1.4007(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3871(19) . ?
C5 C6 1.4025(19) . ?
C5 C8 1.5002(17) . ?
C6 C7 1.3951(18) . ?
C6 C9 1.4883(18) . ?
C7 H7 0.9300 . ?
C9 C10 1.3923(18) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.3899(18) . ?
C12 C13 1.4869(18) . ?
C13 C14 1.3814(19) . ?
C13 C18 1.4064(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(2) . ?
C15 C16 1.384(2) . ?
C15 C20 1.509(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.3841(19) . ?
C18 C19 1.5067(18) . ?

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
O1W Mn1 O2W 94.02(5) . . ?
O1W Mn1 O4 93.67(5) . 2_646 ?
O1W Mn1 O6 166.79(5) . 4_676 ?
O2 Mn1 O1W 91.64(5) . . ?
O2 Mn1 O2W 100.83(4) . . ?
O2 Mn1 O4 109.76(4) . 2_646 ?
O2 Mn1 O6 101.55(4) . 4_676 ?
O2W Mn1 O6 84.21(4) . 4_676 ?
O4 Mn1 O2W 148.19(4) 2_646 . ?
O4 Mn1 O6 81.37(4) 2_646 4_676 ?
O1 Mn2 O2W 86.97(4) . . ?
O1 Mn2 O3 170.85(4) . 4_676 ?
O1 Mn2 O5 87.85(5) . 4_676 ?
O1 Mn2 O7 95.97(5) . 1_655 ?
O1 Mn2 N1 92.56(4) . 2_656 ?
O2W Mn2 O3 91.02(4) . 4_676 ?
O2W Mn2 N1 175.06(4) . 2_656 ?
O3 Mn2 N1 90.19(4) 4_676 2_656 ?
O5 Mn2 O2W 98.03(4) 4_676 . ?
O5 Mn2 O3 83.58(4) 4_676 4_676 ?
O5 Mn2 O7 174.05(4) 4_676 1_655 ?
O5 Mn2 N1 86.87(4) 4_676 2_656 ?
O7 Mn2 O2W 86.76(4) 1_655 . ?
O7 Mn2 O3 92.83(4) 1_655 4_676 ?
O7 Mn2 N1 88.40(4) 1_655 2_656 ?
C1 O1 Mn2 142.70(10) . . ?
Mn1 O1W H1WA 116.5(18) . . ?
Mn1 O1W H1WB 101(3) . . ?
H1WA O1W H1WB 110(4) . . ?
C1 O2 Mn1 126.63(10) . . ?
Mn1 O2W Mn2 110.87(4) . . ?
Mn1 O2W H2WA 108.9(17) . . ?
Mn1 O2W H2WB 131.5(15) . . ?
Mn2 O2W H2WA 101.0(17) . . ?
Mn2 O2W H2WB 100.3(15) . . ?
H2WA O2W H2WB 100(2) . . ?
C8 O3 Mn2 123.91(9) . 4_575 ?
C8 O4 Mn1 135.17(9) . 2_656 ?
C19 O5 Mn2 128.06(9) . 4_575 ?
C19 O6 Mn1 130.32(9) . 4_575 ?
C20 O7 Mn2 127.64(10) . 1_455 ?
C10 N1 Mn2 124.26(9) . 2_646 ?
C11 N1 Mn2 117.85(9) . 2_646 ?
C11 N1 C10 117.88(11) . . ?
C12 N2 C9 118.56(11) . . ?
O1 C1 O2 125.94(13) . . ?
O1 C1 C2 115.54(13) . . ?
O2 C1 C2 118.52(13) . . ?
C3 C2 C1 118.06(13) . . ?
C3 C2 C7 119.57(13) . . ?
C7 C2 C1 122.36(13) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.68(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.13(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.11(12) . . ?
C4 C5 C8 116.62(12) . . ?
C6 C5 C8 123.25(12) . . ?
C5 C6 C9 119.62(11) . . ?
C7 C6 C5 119.22(12) . . ?
C7 C6 C9 120.69(12) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.24(13) . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 124.73(12) . . ?
O3 C8 C5 119.26(12) . . ?
O4 C8 C5 115.89(11) . . ?
N2 C9 C6 115.44(11) . . ?
N2 C9 C10 120.34(12) . . ?
C10 C9 C6 124.14(12) . . ?
N1 C10 C9 121.34(12) . . ?
N1 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N1 C11 H11 119.3 . . ?
N1 C11 C12 121.48(12) . . ?
C12 C11 H11 119.3 . . ?
N2 C12 C11 120.38(12) . . ?
N2 C12 C13 117.05(11) . . ?
C11 C12 C13 122.24(12) . . ?
C14 C13 C12 118.07(12) . . ?
C14 C13 C18 119.22(12) . . ?
C18 C13 C12 122.38(12) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.05(13) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C20 119.08(13) . . ?
C16 C15 C14 119.22(13) . . ?
C16 C15 C20 121.70(13) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.07(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.84(13) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C19 121.43(12) . . ?
C17 C18 C13 119.33(12) . . ?
C17 C18 C19 119.07(12) . . ?
O5 C19 O6 125.27(12) . . ?
O5 C19 C18 117.47(11) . . ?
O6 C19 C18 117.23(11) . . ?
O7 C20 C15 118.55(13) . . ?
O8 C20 O7 125.97(14) . . ?
O8 C20 C15 115.48(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.265 0.500 780.3 129.3 ?
2 0.500 -0.372 0.000 780.3 129.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
