# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_ddb
_database_code_depnum_ccdc_archive 'CCDC 2377471'
loop_
_audit_author_name
_audit_author_address
'shukui SHI'
;Nanyang Normal University
China
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 Fe4 Mo4 N4 O20'
_chemical_formula_weight         1247.59

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.0109(12)
_cell_length_b                   9.4488(15)
_cell_length_c                   14.183(2)
_cell_angle_alpha                106.746(2)
_cell_angle_beta                 90.909(2)
_cell_angle_gamma                103.745(2)
_cell_volume                     870.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.13

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   0.5085
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.095
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4181
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.506
_diffrn_reflns_theta_max         24.496
_diffrn_reflns_theta_full        24.496
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2823
_reflns_number_gt                2575
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1090P)²+3.2496P] 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         2823
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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
Mo1 Mo 0.37768(8) -0.00269(7) 0.11892(4) 0.0132(2) Uani 1 1 d . . . . .
Mo2 Mo 0.80314(8) -0.31350(6) -0.00258(4) 0.0123(2) Uani 1 1 d . . . . .
Fe1 Fe 0.29560(14) -0.33253(11) -0.07554(7) 0.0120(3) Uani 1 1 d . . . . .
Fe2 Fe 0.89639(14) 0.06573(11) 0.10076(7) 0.0137(3) Uani 1 1 d . . . . .
O1 O 0.0149(7) -0.2814(5) -0.0731(3) 0.0161(10) Uani 1 1 d . . . . .
O2 O 0.1958(7) -0.5289(6) -0.0367(4) 0.0205(11) Uani 1 1 d . . . . .
O3 O 0.5838(7) -0.3535(6) -0.0778(4) 0.0206(11) Uani 1 1 d . . . . .
O4 O 0.8163(8) -0.1567(6) 0.1044(4) 0.0204(11) Uani 1 1 d . . . . .
O5 O 0.6152(7) 0.1053(6) 0.0976(4) 0.0190(11) Uani 1 1 d . . . . .
O6 O 0.3655(9) 0.0477(6) 0.2433(4) 0.0299(13) Uani 1 1 d . . . . .
O7 O 0.3523(7) -0.2012(6) 0.0781(4) 0.0193(11) Uani 1 1 d . . . . .
O8 O 0.1775(7) 0.0419(6) 0.0617(3) 0.0165(10) Uani 1 1 d . . . . .
N1 N 0.2374(9) -0.4597(7) -0.2311(4) 0.0193(13) Uani 1 1 d . . . . .
N2 N -0.0203(9) -0.8355(7) -0.7451(4) 0.0187(13) Uani 1 1 d . . . . .
C1 C 0.1035(14) -0.5988(11) -0.2640(6) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.039596 -0.641591 -0.218051 0.048 Uiso 1 1 calc R U . . .
C2 C 0.0605(14) -0.6774(10) -0.3631(6) 0.037(2) Uani 1 1 d . . . . .
H2A H -0.026986 -0.773700 -0.382036 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1447(12) -0.6163(10) -0.4354(6) 0.0264(17) Uani 1 1 d . . . . .
C4 C 0.2829(12) -0.4755(11) -0.4004(6) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.348455 -0.430222 -0.444977 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3229(12) -0.4034(10) -0.3008(6) 0.0308(19) Uani 1 1 d . . . . .
H5A H 0.415192 -0.309330 -0.280443 0.037 Uiso 1 1 calc R U . . .
C6 C -0.0936(14) -0.8985(10) -0.6765(6) 0.034(2) Uani 1 1 d . . . . .
H6A H -0.183269 -0.993692 -0.698016 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0480(15) -0.8351(11) -0.5785(6) 0.040(2) Uani 1 1 d . . . . .
H7A H -0.108978 -0.884808 -0.534972 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0910(12) -0.6947(10) -0.5420(6) 0.0279(18) Uani 1 1 d . . . . .
C9 C 0.1726(12) -0.6292(10) -0.6134(6) 0.0279(18) Uani 1 1 d . . . . .
H9A H 0.268541 -0.536934 -0.594204 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1120(12) -0.7002(10) -0.7122(6) 0.0298(19) Uani 1 1 d . . . . .
H10A H 0.165289 -0.652128 -0.757935 0.036 Uiso 1 1 calc R U . . .
O3W O 0.313(2) 0.0115(15) 0.4323(8) 0.041(3) Uani 0.5 1 d . . P A 1
H3WC H 0.416184 0.006605 0.462303 0.050 Uiso 0.5 1 d R U P A 1
H3WD H 0.341224 0.022365 0.376363 0.050 Uiso 0.5 1 d R U P A 1
O2W O 0.559(2) 0.2453(18) 0.5696(10) 0.048(3) Uani 0.5 1 d . . P B 2
H2WB H 0.568400 0.277537 0.632436 0.057 Uiso 0.5 1 d R U P B 2
H2WD H 0.441380 0.192887 0.549616 0.057 Uiso 0.5 1 d R U P B 2
O1W O 0.4221(18) -0.3470(11) 0.2253(7) 0.094(4) Uani 1 1 d . . . . .
H1WC H 0.402542 -0.294961 0.187865 0.113 Uiso 1 1 d R U . . .
H1WD H 0.423022 -0.435801 0.189005 0.113 Uiso 1 1 d 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
Mo1 O6 1.699(5) . ?
Mo1 O7 1.760(5) . ?
Mo1 O8 1.802(5) . ?
Mo1 O5 1.814(5) . ?
Mo2 O2 1.735(5) 2_645 ?
Mo2 O3 1.757(5) . ?
Mo2 O4 1.772(5) . ?
Mo2 O1 1.818(5) 1_655 ?
Fe1 O2 2.054(5) . ?
Fe1 O3 2.077(5) . ?
Fe1 O1 2.134(5) . ?
Fe1 O7 2.150(5) . ?
Fe1 N1 2.165(6) . ?
Fe1 O5 2.203(5) 2_655 ?
Fe2 O4 2.059(5) . ?
Fe2 O5 2.094(5) . ?
Fe2 O8 2.101(5) 1_655 ?
Fe2 N2 2.125(6) 1_666 ?
Fe2 O1 2.136(5) 2_655 ?
Fe2 O8 2.230(5) 2_655 ?
N1 C5 1.338(11) . ?
N1 C1 1.369(11) . ?
N2 C6 1.330(11) . ?
N2 C10 1.338(11) . ?
C1 C2 1.376(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(12) . ?
C3 C8 1.477(11) . ?
C4 C5 1.371(12) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.345(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.397(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(12) . ?
C9 C10 1.377(11) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
O3W H3WC 0.8500 . ?
O3W H3WD 0.8499 . ?
O2W H2WB 0.8500 . ?
O2W H2WD 0.8500 . ?
O1W H1WC 0.8502 . ?
O1W H1WD 0.8500 . ?

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
O6 Mo1 O7 107.2(3) . . ?
O6 Mo1 O8 109.2(2) . . ?
O7 Mo1 O8 109.6(2) . . ?
O6 Mo1 O5 106.6(3) . . ?
O7 Mo1 O5 112.6(2) . . ?
O8 Mo1 O5 111.5(2) . . ?
O2 Mo2 O3 108.5(2) 2_645 . ?
O2 Mo2 O4 107.4(2) 2_645 . ?
O3 Mo2 O4 111.0(2) . . ?
O2 Mo2 O1 107.8(2) 2_645 1_655 ?
O3 Mo2 O1 110.2(2) . 1_655 ?
O4 Mo2 O1 111.9(2) . 1_655 ?
O2 Fe1 O3 92.8(2) . . ?
O2 Fe1 O1 94.3(2) . . ?
O3 Fe1 O1 172.6(2) . . ?
O2 Fe1 O7 90.12(19) . . ?
O3 Fe1 O7 90.31(19) . . ?
O1 Fe1 O7 87.76(18) . . ?
O2 Fe1 N1 91.2(2) . . ?
O3 Fe1 N1 90.3(2) . . ?
O1 Fe1 N1 91.5(2) . . ?
O7 Fe1 N1 178.5(2) . . ?
O2 Fe1 O5 171.6(2) . 2_655 ?
O3 Fe1 O5 91.76(19) . 2_655 ?
O1 Fe1 O5 80.95(18) . 2_655 ?
O7 Fe1 O5 82.86(19) . 2_655 ?
N1 Fe1 O5 95.8(2) . 2_655 ?
O4 Fe2 O5 98.6(2) . . ?
O4 Fe2 O8 90.6(2) . 1_655 ?
O5 Fe2 O8 161.97(19) . 1_655 ?
O4 Fe2 N2 95.7(2) . 1_666 ?
O5 Fe2 N2 98.7(2) . 1_666 ?
O8 Fe2 N2 95.8(2) 1_655 1_666 ?
O4 Fe2 O1 171.01(19) . 2_655 ?
O5 Fe2 O1 83.45(19) . 2_655 ?
O8 Fe2 O1 85.13(18) 1_655 2_655 ?
N2 Fe2 O1 92.6(2) 1_666 2_655 ?
O4 Fe2 O8 83.57(19) . 2_655 ?
O5 Fe2 O8 84.14(18) . 2_655 ?
O8 Fe2 O8 81.55(18) 1_655 2_655 ?
N2 Fe2 O8 177.2(2) 1_666 2_655 ?
O1 Fe2 O8 87.97(18) 2_655 2_655 ?
Mo2 O1 Fe1 134.8(2) 1_455 . ?
Mo2 O1 Fe2 117.8(2) 1_455 2_655 ?
Fe1 O1 Fe2 98.2(2) . 2_655 ?
Mo2 O2 Fe1 160.5(3) 2_645 . ?
Mo2 O3 Fe1 143.1(3) . . ?
Mo2 O4 Fe2 122.0(3) . . ?
Mo1 O5 Fe2 131.5(3) . . ?
Mo1 O5 Fe1 130.9(3) . 2_655 ?
Fe2 O5 Fe1 97.30(19) . 2_655 ?
Mo1 O7 Fe1 122.6(3) . . ?
Mo1 O8 Fe2 134.6(3) . 1_455 ?
Mo1 O8 Fe2 117.6(2) . 2_655 ?
Fe2 O8 Fe2 98.45(18) 1_455 2_655 ?
C5 N1 C1 116.1(7) . . ?
C5 N1 Fe1 121.9(5) . . ?
C1 N1 Fe1 121.9(5) . . ?
C6 N2 C10 116.1(7) . . ?
C6 N2 Fe2 124.2(5) . 1_444 ?
C10 N2 Fe2 119.6(5) . 1_444 ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 121.6(8) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 115.4(7) . . ?
C2 C3 C8 122.3(8) . . ?
C4 C3 C8 122.3(7) . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
N1 C5 C4 124.2(8) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N2 C6 C7 125.1(8) . . ?
N2 C6 H6A 117.5 . . ?
C7 C6 H6A 117.5 . . ?
C6 C7 C8 120.0(8) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 115.4(7) . . ?
C9 C8 C3 121.4(8) . . ?
C7 C8 C3 123.1(8) . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
H3WC O3W H3WD 108.6 . . ?
H2WB O2W H2WD 108.3 . . ?
H1WC O1W H1WD 108.1 . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.248



