# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Fe-MOC
_database_code_depnum_ccdc_archive 'CCDC 1947243'
loop_
_audit_author_name
_audit_author_address
Wang
;SUN YAT SEN UNIVERSITY 
China
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2020-12-01 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         'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_sum            'C20 H60 Fe4 N8 O30 S6'
_chemical_formula_weight         1308.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   11.7670(3)
_cell_length_b                   18.7367(4)
_cell_length_c                   12.0965(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.762(4)
_cell_angle_gamma                90
_cell_volume                     2359.98(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.76

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7744
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.246
_diffrn_reflns_theta_max         74.216
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4581
_reflns_number_gt                4000
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0952P)²+0.8603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4581
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Fe1 Fe 0.19973(6) 0.51469(3) 0.35968(6) 0.01293(17) Uani 1 1 d . . . . .
Fe2 Fe 0.48938(5) 0.42517(3) 0.50672(5) 0.01248(17) Uani 1 1 d . . . . .
C1 C -0.0937(4) 0.5494(2) 0.2913(4) 0.0198(9) Uani 1 1 d . . . . .
H1A H -0.127772 0.541331 0.345786 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2820(5) 0.6214(3) 0.1711(6) 0.0343(12) Uani 1 1 d . . . . .
H2A H -0.314302 0.650493 0.097359 0.051 Uiso 1 1 calc R U . . .
H2B H -0.341530 0.583417 0.158859 0.051 Uiso 1 1 calc R U . . .
H2C H -0.271723 0.650005 0.240956 0.051 Uiso 1 1 calc R U . . .
C3 C -0.1099(5) 0.6107(3) 0.1088(5) 0.0315(11) Uani 1 1 d . . . . .
H3A H -0.170257 0.641524 0.045259 0.047 Uiso 1 1 calc R U . . .
H3B H -0.029177 0.634892 0.153256 0.047 Uiso 1 1 calc R U . . .
H3C H -0.098061 0.568247 0.070822 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2452(4) 0.5309(2) 0.1440(4) 0.0200(8) Uani 1 1 d . . . . .
H4A H 0.324693 0.510699 0.195839 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1091(5) 0.5958(3) -0.0446(5) 0.0363(12) Uani 1 1 d . . . . .
H5A H 0.116016 0.614440 -0.115146 0.054 Uiso 1 1 calc R U . . .
H5B H 0.040190 0.561808 -0.072764 0.054 Uiso 1 1 calc R U . . .
H5C H 0.092046 0.634117 -0.001745 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3333(5) 0.5639(4) 0.0070(5) 0.0372(13) Uani 1 1 d . . . . .
H6A H 0.304087 0.587759 -0.071896 0.056 Uiso 1 1 calc R U . . .
H6B H 0.404418 0.589731 0.070144 0.056 Uiso 1 1 calc R U . . .
H6C H 0.360103 0.516361 0.000818 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5199(5) 0.7253(3) 0.2170(6) 0.0373(12) Uani 1 1 d . . . . .
H7A H 0.471426 0.705954 0.134572 0.056 Uiso 1 1 calc R U . . .
H7B H 0.598379 0.745555 0.225126 0.056 Uiso 1 1 calc R U . . .
H7C H 0.539357 0.688050 0.277634 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5137(5) 0.8130(3) 0.3634(5) 0.0347(12) Uani 1 1 d . . . . .
H8A H 0.461206 0.849048 0.373405 0.052 Uiso 1 1 calc R U . . .
H8B H 0.533057 0.776609 0.425469 0.052 Uiso 1 1 calc R U . . .
H8C H 0.592079 0.834113 0.372960 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0896(5) 0.8668(3) 0.1143(5) 0.0342(11) Uani 1 1 d . . . . .
H9A H 0.135716 0.876373 0.202294 0.051 Uiso 1 1 calc R U . . .
H9B H 0.149123 0.862825 0.081004 0.051 Uiso 1 1 calc R U . . .
H9C H 0.030700 0.905150 0.073241 0.051 Uiso 1 1 calc R U . . .
C10 C -0.0562(6) 0.7814(3) -0.0413(5) 0.0453(15) Uani 1 1 d . . . . .
H10A H -0.101455 0.737283 -0.050863 0.068 Uiso 1 1 calc R U . . .
H10B H -0.116595 0.818780 -0.084008 0.068 Uiso 1 1 calc R U . . .
H10C H 0.001828 0.776455 -0.076245 0.068 Uiso 1 1 calc R U . . .
N1 N -0.1586(3) 0.5914(2) 0.1954(4) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.2290(3) 0.5609(2) 0.0401(3) 0.0225(8) Uani 1 1 d . . . . .
N3 N 0.4441(4) 0.7812(2) 0.2380(4) 0.0299(9) Uani 1 1 d . . . . .
H3D H 0.370732 0.762399 0.228923 0.036 Uiso 1 1 calc R U . . .
H3E H 0.424916 0.815190 0.180718 0.036 Uiso 1 1 calc R U . . .
N4 N 0.0174(4) 0.7992(2) 0.0932(3) 0.0243(8) Uani 1 1 d . . . . .
H4B H 0.072127 0.763955 0.132678 0.029 Uiso 1 1 calc R U . . .
H4C H -0.036578 0.802807 0.125553 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1589(3) 0.41056(16) 0.3385(3) 0.0196(6) Uani 1 1 d . . . . .
O2 O 0.3620(3) 0.34755(16) 0.4229(3) 0.0210(6) Uani 1 1 d . . . . .
O3 O 0.2359(3) 0.36006(19) 0.1996(3) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.1631(3) 0.28509(16) 0.3172(3) 0.0239(7) Uani 1 1 d . . . . .
O5 O 0.1887(3) 0.62343(16) 0.3647(3) 0.0206(6) Uani 1 1 d . . . . .
O6 O 0.2816(4) 0.7344(2) 0.4554(5) 0.0544(13) Uani 1 1 d . . . . .
O7 O 0.2187(3) 0.7140(2) 0.2393(4) 0.0457(11) Uani 1 1 d . . . . .
O8 O 0.3991(3) 0.65446(17) 0.3908(3) 0.0243(7) Uani 1 1 d . . . . .
O9 O 0.2393(3) 0.51425(16) 0.5451(3) 0.0180(6) Uani 1 1 d . . . . .
O10 O 0.4372(3) 0.44844(15) 0.6469(3) 0.0166(6) Uani 1 1 d . . . . .
O11 O 0.4422(3) 0.57837(15) 0.6258(3) 0.0162(6) Uani 1 1 d . . . . .
O12 O 0.3727(3) 0.52669(18) 0.7664(3) 0.0224(7) Uani 1 1 d . . . . .
O13 O 0.0087(3) 0.51971(17) 0.3151(3) 0.0200(6) Uani 1 1 d . . . . .
O14 O 0.1590(3) 0.52778(17) 0.1777(3) 0.0205(6) Uani 1 1 d . . . . .
O15 O 0.3757(3) 0.50265(15) 0.4130(3) 0.0137(6) Uani 1 1 d . . . . .
S1 S 0.22898(9) 0.35013(5) 0.31546(9) 0.0170(2) Uani 1 1 d . . . . .
S2 S 0.27029(9) 0.68270(5) 0.36332(10) 0.0198(2) Uani 1 1 d . . . . .
S3 S 0.37324(9) 0.51687(5) 0.64819(9) 0.0146(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
Fe1 O15 1.873(3) . ?
Fe1 O1 1.997(3) . ?
Fe1 O14 2.037(3) . ?
Fe1 O5 2.044(3) . ?
Fe1 O13 2.054(3) . ?
Fe1 O9 2.068(3) . ?
Fe2 O15 1.942(3) . ?
Fe2 O15 1.964(3) 3_666 ?
Fe2 O2 1.994(3) . ?
Fe2 O8 1.992(3) 3_666 ?
Fe2 O10 2.100(3) . ?
Fe2 O11 2.103(3) 3_666 ?
Fe2 Fe2 2.8267(12) 3_666 ?
C1 O13 1.234(5) . ?
C1 N1 1.313(6) . ?
C2 N1 1.453(6) . ?
C3 N1 1.454(6) . ?
C4 O14 1.258(5) . ?
C4 N2 1.308(6) . ?
C5 N2 1.457(6) . ?
C6 N2 1.459(6) . ?
C7 N3 1.472(7) . ?
C8 N3 1.473(7) . ?
C9 N4 1.480(6) . ?
C10 N4 1.482(6) . ?
O1 S1 1.501(3) . ?
O2 S1 1.498(3) . ?
O3 S1 1.454(3) . ?
O4 S1 1.450(3) . ?
O5 S2 1.474(3) . ?
O6 S2 1.434(4) . ?
O7 S2 1.454(4) . ?
O8 S2 1.490(3) . ?
O9 S3 1.487(3) . ?
O10 S3 1.491(3) . ?
O11 S3 1.505(3) . ?
O12 S3 1.445(3) . ?

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
O15 Fe1 O1 95.02(12) . . ?
O15 Fe1 O14 93.01(12) . . ?
O1 Fe1 O14 93.30(13) . . ?
O15 Fe1 O5 100.68(12) . . ?
O1 Fe1 O5 164.30(12) . . ?
O14 Fe1 O5 85.77(13) . . ?
O15 Fe1 O13 173.85(13) . . ?
O1 Fe1 O13 80.96(12) . . ?
O14 Fe1 O13 91.87(12) . . ?
O5 Fe1 O13 83.40(12) . . ?
O15 Fe1 O9 88.38(12) . . ?
O1 Fe1 O9 93.12(13) . . ?
O14 Fe1 O9 173.29(13) . . ?
O5 Fe1 O9 87.52(12) . . ?
O13 Fe1 O9 87.20(12) . . ?
O15 Fe2 O15 87.26(12) . 3_666 ?
O15 Fe2 O2 95.63(12) . . ?
O15 Fe2 O2 175.63(12) 3_666 . ?
O15 Fe2 O8 176.62(13) . 3_666 ?
O15 Fe2 O8 93.53(12) 3_666 3_666 ?
O2 Fe2 O8 83.77(13) . 3_666 ?
O15 Fe2 O10 86.28(12) . . ?
O15 Fe2 O10 86.03(12) 3_666 . ?
O2 Fe2 O10 97.40(12) . . ?
O8 Fe2 O10 90.50(12) 3_666 . ?
O15 Fe2 O11 89.02(12) . 3_666 ?
O15 Fe2 O11 83.69(12) 3_666 3_666 ?
O2 Fe2 O11 93.07(12) . 3_666 ?
O8 Fe2 O11 94.33(12) 3_666 3_666 ?
O10 Fe2 O11 168.89(11) . 3_666 ?
O15 Fe2 Fe2 43.94(8) . 3_666 ?
O15 Fe2 Fe2 43.32(8) 3_666 3_666 ?
O2 Fe2 Fe2 139.47(9) . 3_666 ?
O8 Fe2 Fe2 136.76(10) 3_666 3_666 ?
O10 Fe2 Fe2 84.69(8) . 3_666 ?
O11 Fe2 Fe2 84.94(8) 3_666 3_666 ?
O13 C1 N1 125.4(4) . . ?
O14 C4 N2 123.6(4) . . ?
C1 N1 C2 121.7(4) . . ?
C1 N1 C3 121.5(4) . . ?
C2 N1 C3 116.8(4) . . ?
C4 N2 C5 121.9(4) . . ?
C4 N2 C6 121.1(4) . . ?
C5 N2 C6 116.9(4) . . ?
C7 N3 C8 112.0(4) . . ?
C10 N4 C9 112.1(4) . . ?
S1 O1 Fe1 129.86(18) . . ?
S1 O2 Fe2 130.66(19) . . ?
S2 O5 Fe1 134.40(18) . . ?
S2 O8 Fe2 135.4(2) . 3_666 ?
S3 O9 Fe1 121.64(17) . . ?
S3 O10 Fe2 121.74(16) . . ?
S3 O11 Fe2 122.90(17) . 3_666 ?
C1 O13 Fe1 155.8(3) . . ?
C4 O14 Fe1 122.4(3) . . ?
Fe1 O15 Fe2 129.91(15) . . ?
Fe1 O15 Fe2 126.63(15) . 3_666 ?
Fe2 O15 Fe2 92.73(12) . 3_666 ?
O4 S1 O3 113.1(2) . . ?
O4 S1 O2 108.03(18) . . ?
O3 S1 O2 109.60(19) . . ?
O4 S1 O1 106.73(17) . . ?
O3 S1 O1 111.41(19) . . ?
O2 S1 O1 107.77(17) . . ?
O6 S2 O7 111.8(3) . . ?
O6 S2 O5 109.0(2) . . ?
O7 S2 O5 110.8(2) . . ?
O6 S2 O8 110.5(2) . . ?
O7 S2 O8 105.4(2) . . ?
O5 S2 O8 109.31(17) . . ?
O12 S3 O9 110.02(18) . . ?
O12 S3 O10 110.80(17) . . ?
O9 S3 O10 107.84(17) . . ?
O12 S3 O11 109.41(18) . . ?
O9 S3 O11 108.91(17) . . ?
O10 S3 O11 109.83(17) . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.133

