# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2170050'
loop_
_audit_author_name
_audit_author_address
'Kil Sik Min'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Fe4 N10 O8 Se2, 2(C N Se), 2(H2 O)'
_chemical_formula_sum            'C44 H60 Fe4 N12 O10 Se4'
_chemical_formula_weight         1456.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0550 2.1810 '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                   19.075(4)
_cell_length_b                   16.976(3)
_cell_length_c                   18.802(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                90
_cell_volume                     5782(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40464
_cell_measurement_theta_min      0.40
_cell_measurement_theta_max      29.54

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.411
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21631
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         29.488
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6569
_reflns_number_gt                3277
_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_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)+(0.1917P)²] 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         6569
_refine_ls_number_parameters     354
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.3001
_refine_ls_wR_factor_gt          0.2543
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Fe1 Fe 0.48821(6) 0.23767(7) 0.06369(7) 0.0694(4) Uani 1 1 d . . . . .
Fe2 Fe 0.32021(6) 0.19575(6) 0.03108(6) 0.0599(4) Uani 1 1 d . . . . .
Se1 Se 0.68995(6) 0.40857(7) 0.21955(6) 0.0953(4) Uani 1 1 d . . . . .
N1 N 0.4747(4) 0.3341(4) -0.0146(4) 0.0705(17) Uani 1 1 d . . . . .
N2 N 0.5363(4) 0.1970(4) -0.0212(4) 0.0794(19) Uani 1 1 d . . . . .
N3 N 0.2746(4) 0.0808(4) 0.0021(4) 0.0689(17) Uani 1 1 d . . . . .
N4 N 0.3322(4) 0.1403(4) 0.1417(4) 0.0671(16) Uani 1 1 d . . . . .
N5 N 0.5594(4) 0.3160(5) 0.1354(4) 0.085(2) Uani 1 1 d . . . . .
O1 O 0.4037(3) 0.1727(3) -0.0036(3) 0.0645(13) Uani 1 1 d . . . . .
O2 O 0.5448(3) 0.1527(4) 0.1169(4) 0.0909(19) Uani 1 1 d . . . . .
O3 O 0.2367(3) 0.2470(3) 0.0577(3) 0.0625(12) Uani 1 1 d . . . . .
O4 O 0.4009(3) 0.2632(3) 0.0954(3) 0.0656(13) Uani 1 1 d . . . . .
C1 C 0.4289(5) 0.3957(5) -0.0190(5) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.399678 0.397539 0.013619 0.089 Uiso 1 1 calc R U . . .
C2 C 0.4235(5) 0.4554(6) -0.0686(6) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.389357 0.496990 -0.071788 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4663(5) 0.4553(6) -0.1130(6) 0.089(3) Uani 1 1 d . . . . .
H3 H 0.463300 0.496866 -0.147711 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5142(5) 0.3947(6) -0.1076(6) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.545407 0.393575 -0.138256 0.107 Uiso 1 1 calc R U . . .
C5 C 0.5172(5) 0.3343(6) -0.0569(5) 0.078(2) Uani 1 1 d . . . . .
C6 C 0.5720(6) 0.2654(6) -0.0443(6) 0.089(3) Uani 1 1 d . . . . .
H6A H 0.583384 0.253299 -0.091045 0.107 Uiso 1 1 calc R U . . .
H6B H 0.618645 0.278784 -0.004807 0.107 Uiso 1 1 calc R U . . .
C7 C 0.4761(5) 0.1649(6) -0.0872(6) 0.086(3) Uani 1 1 d . . . . .
H7A H 0.496848 0.128398 -0.116453 0.103 Uiso 1 1 calc R U . . .
H7B H 0.450394 0.208289 -0.120442 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4225(5) 0.1212(6) -0.0546(5) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.377466 0.105746 -0.095281 0.097 Uiso 1 1 calc R U . . .
H8B H 0.446108 0.072934 -0.028246 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5919(6) 0.1349(6) 0.0149(7) 0.098(3) Uani 1 1 d . . . . .
H9A H 0.570954 0.081918 -0.000618 0.118 Uiso 1 1 calc R U . . .
H9B H 0.636534 0.141115 -0.000827 0.118 Uiso 1 1 calc R U . . .
C10 C 0.6110(6) 0.1430(7) 0.0948(7) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.643628 0.189275 0.111421 0.120 Uiso 1 1 calc R U . . .
H10B H 0.638337 0.095633 0.119400 0.120 Uiso 1 1 calc R U . . .
C11 C 0.2325(4) 0.0607(5) -0.0671(5) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.222522 0.099065 -0.105743 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2035(5) -0.0125(6) -0.0836(6) 0.082(2) Uani 1 1 d . . . . .
H12 H 0.173560 -0.025137 -0.133009 0.098 Uiso 1 1 calc R U . . .
C13 C 0.2183(5) -0.0677(5) -0.0280(6) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.199091 -0.119550 -0.038486 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2622(5) -0.0473(5) 0.0448(6) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.272753 -0.084658 0.084354 0.095 Uiso 1 1 calc R U . . .
C15 C 0.2891(4) 0.0275(5) 0.0572(5) 0.0673(19) Uani 1 1 d . . . . .
C16 C 0.3406(5) 0.0546(5) 0.1318(5) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.329502 0.025495 0.172658 0.095 Uiso 1 1 calc R U . . .
H16B H 0.392231 0.042932 0.134575 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2603(4) 0.1527(5) 0.1572(5) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.268746 0.148614 0.211748 0.083 Uiso 1 1 calc R U . . .
H17B H 0.225331 0.110464 0.132304 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2262(4) 0.2316(5) 0.1298(4) 0.0613(18) Uani 1 1 d . . . . .
H18A H 0.172862 0.230969 0.124484 0.074 Uiso 1 1 calc R U . . .
H18B H 0.250162 0.273330 0.166103 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3954(5) 0.1770(6) 0.1951(5) 0.077(2) Uani 1 1 d . . . . .
H19A H 0.440553 0.146942 0.197713 0.092 Uiso 1 1 calc R U . . .
H19B H 0.389102 0.176355 0.245444 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4037(5) 0.2626(6) 0.1720(5) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.363376 0.295446 0.178769 0.092 Uiso 1 1 calc R U . . .
H20B H 0.451350 0.284535 0.203608 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6106(6) 0.3523(6) 0.1683(5) 0.081(2) Uani 1 1 d . . . . .
Se2 Se 0.85716(7) 0.19080(9) 0.22234(7) 0.1151(5) Uani 1 1 d D . . . .
N6 N 0.8945(9) 0.3629(8) 0.2270(11) 0.100(4) Uani 0.5 1 d D . P . .
C22 C 0.8730(10) 0.2984(6) 0.2151(15) 0.109(5) Uani 0.5 1 d D . P . .
C23 C 0.7923(9) 0.2371(13) 0.1391(9) 0.109(5) Uani 0.5 1 d D . P . .
N7 N 0.7537(9) 0.2606(10) 0.0812(8) 0.100(4) Uani 0.5 1 d D . P . .
O5A O 0.0264(8) 0.5110(8) 0.1898(10) 0.054(4) Uani 0.32 1 d . . P . .
O5B O 0.0087(13) 0.5126(12) 0.129(2) 0.054(7) Uani 0.18 1 d . . P . .
O6 O 0.500000 0.7644(11) 0.250000 0.206(9) Uani 1 2 d S T P . .


_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 O2 1.890(6) . ?
Fe1 O4 1.985(6) . ?
Fe1 O1 2.035(5) . ?
Fe1 N5 2.069(7) . ?
Fe1 N1 2.163(7) . ?
Fe1 N2 2.186(8) . ?
Fe2 O1 1.940(5) . ?
Fe2 O3 1.942(5) 7 ?
Fe2 O4 1.994(5) . ?
Fe2 O3 2.010(5) . ?
Fe2 N3 2.136(7) . ?
Fe2 N4 2.229(7) . ?
Se1 C21 1.793(10) . ?
N1 C5 1.302(11) . ?
N1 C1 1.348(11) . ?
N2 C6 1.478(12) . ?
N2 C9 1.500(11) . ?
N2 C7 1.505(12) . ?
N3 C15 1.338(11) . ?
N3 C11 1.341(10) . ?
N4 C19 1.446(10) . ?
N4 C16 1.482(11) . ?
N4 C17 1.504(11) . ?
N5 C21 1.157(11) . ?
O1 C8 1.423(10) . ?
O2 C10 1.457(13) . ?
O3 C18 1.457(9) . ?
O4 C20 1.424(10) . ?
C1 C2 1.358(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.339(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.537(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.539(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.437(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.355(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.510(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.539(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Se2 C23 1.840(9) . ?
Se2 C22 1.863(9) . ?
N6 C22 1.166(9) . ?
C22 C23 2.03(3) . ?
C23 N7 1.177(9) . ?
O5A O5B 1.08(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
O2 Fe1 O4 113.7(3) . . ?
O2 Fe1 O1 97.2(3) . . ?
O4 Fe1 O1 74.3(2) . . ?
O2 Fe1 N5 89.7(3) . . ?
O4 Fe1 N5 96.0(3) . . ?
O1 Fe1 N5 169.7(3) . . ?
O2 Fe1 N1 149.9(3) . . ?
O4 Fe1 N1 96.1(2) . . ?
O1 Fe1 N1 94.9(2) . . ?
N5 Fe1 N1 82.6(3) . . ?
O2 Fe1 N2 81.1(3) . . ?
O4 Fe1 N2 150.6(2) . . ?
O1 Fe1 N2 78.9(2) . . ?
N5 Fe1 N2 109.8(3) . . ?
N1 Fe1 N2 74.3(3) . . ?
O1 Fe2 O3 96.3(2) . 7 ?
O1 Fe2 O4 76.2(2) . . ?
O3 Fe2 O4 110.6(2) 7 . ?
O1 Fe2 O3 165.5(2) . . ?
O3 Fe2 O3 74.0(2) 7 . ?
O4 Fe2 O3 97.0(2) . . ?
O1 Fe2 N3 92.4(2) . . ?
O3 Fe2 N3 99.5(2) 7 . ?
O4 Fe2 N3 148.7(2) . . ?
O3 Fe2 N3 99.6(2) . . ?
O1 Fe2 N4 111.9(2) . . ?
O3 Fe2 N4 151.6(2) 7 . ?
O4 Fe2 N4 80.9(2) . . ?
O3 Fe2 N4 79.0(2) . . ?
N3 Fe2 N4 76.5(3) . . ?
C5 N1 C1 118.4(8) . . ?
C5 N1 Fe1 117.0(6) . . ?
C1 N1 Fe1 124.5(6) . . ?
C6 N2 C9 111.0(8) . . ?
C6 N2 C7 110.1(8) . . ?
C9 N2 C7 111.6(8) . . ?
C6 N2 Fe1 107.8(6) . . ?
C9 N2 Fe1 106.9(6) . . ?
C7 N2 Fe1 109.3(5) . . ?
C15 N3 C11 119.6(7) . . ?
C15 N3 Fe2 116.8(5) . . ?
C11 N3 Fe2 123.5(6) . . ?
C19 N4 C16 114.3(6) . . ?
C19 N4 C17 114.7(7) . . ?
C16 N4 C17 107.6(7) . . ?
C19 N4 Fe2 106.6(5) . . ?
C16 N4 Fe2 106.3(5) . . ?
C17 N4 Fe2 106.8(4) . . ?
C21 N5 Fe1 164.3(8) . . ?
C8 O1 Fe2 139.2(5) . . ?
C8 O1 Fe1 115.7(5) . . ?
Fe2 O1 Fe1 104.8(2) . . ?
C10 O2 Fe1 109.7(6) . . ?
C18 O3 Fe2 133.4(4) . 7 ?
C18 O3 Fe2 120.4(4) . . ?
Fe2 O3 Fe2 106.0(2) 7 . ?
C20 O4 Fe1 122.2(4) . . ?
C20 O4 Fe2 112.7(5) . . ?
Fe1 O4 Fe2 104.7(2) . . ?
N1 C1 C2 121.9(9) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.7(10) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 C6 115.4(8) . . ?
C4 C5 C6 123.2(9) . . ?
N2 C6 C5 106.7(8) . . ?
N2 C6 H6A 110.4 . . ?
C5 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N2 C7 C8 106.0(8) . . ?
N2 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
N2 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O1 C8 C7 108.2(7) . . ?
O1 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 N2 108.5(9) . . ?
C10 C9 H9A 110.0 . . ?
N2 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 O2 110.5(8) . . ?
C9 C10 H10A 109.5 . . ?
O2 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 122.2(9) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 118.8(9) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 118.3(9) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N3 C15 C14 121.5(8) . . ?
N3 C15 C16 115.5(7) . . ?
C14 C15 C16 122.9(8) . . ?
N4 C16 C15 110.6(6) . . ?
N4 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 C18 112.4(7) . . ?
N4 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
O3 C18 C17 107.8(6) . . ?
O3 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
N4 C19 C20 110.4(6) . . ?
N4 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O4 C20 C19 108.6(7) . . ?
O4 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O4 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
N5 C21 Se1 179.7(10) . . ?
C23 Se2 C22 66.4(11) . . ?
N6 C22 Se2 164(2) . . ?
N6 C22 C23 139.5(19) . . ?
Se2 C22 C23 56.2(6) . . ?
N7 C23 Se2 172(2) . . ?
N7 C23 C22 126.5(18) . . ?
Se2 C23 C22 57.3(6) . . ?

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
O4 Fe1 O2 C10 -174.8(6) . . . . ?
O1 Fe1 O2 C10 109.2(6) . . . . ?
N5 Fe1 O2 C10 -78.3(7) . . . . ?
N1 Fe1 O2 C10 -3.6(10) . . . . ?
N2 Fe1 O2 C10 31.7(6) . . . . ?
C5 N1 C1 C2 3.5(12) . . . . ?
Fe1 N1 C1 C2 179.0(6) . . . . ?
N1 C1 C2 C3 -2.5(14) . . . . ?
C1 C2 C3 C4 0.5(15) . . . . ?
C2 C3 C4 C5 0.5(15) . . . . ?
C1 N1 C5 C4 -2.4(13) . . . . ?
Fe1 N1 C5 C4 -178.3(7) . . . . ?
C1 N1 C5 C6 175.4(8) . . . . ?
Fe1 N1 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 N1 0.5(15) . . . . ?
C3 C4 C5 C6 -177.1(10) . . . . ?
C9 N2 C6 C5 -162.6(8) . . . . ?
C7 N2 C6 C5 73.4(9) . . . . ?
Fe1 N2 C6 C5 -45.8(9) . . . . ?
N1 C5 C6 N2 31.4(11) . . . . ?
C4 C5 C6 N2 -150.8(9) . . . . ?
C6 N2 C7 C8 -156.3(8) . . . . ?
C9 N2 C7 C8 79.9(9) . . . . ?
Fe1 N2 C7 C8 -38.1(8) . . . . ?
Fe2 O1 C8 C7 146.7(7) . . . . ?
Fe1 O1 C8 C7 -41.1(9) . . . . ?
N2 C7 C8 O1 50.9(9) . . . . ?
C6 N2 C9 C10 98.4(10) . . . . ?
C7 N2 C9 C10 -138.3(9) . . . . ?
Fe1 N2 C9 C10 -18.9(10) . . . . ?
N2 C9 C10 O2 46.1(12) . . . . ?
Fe1 O2 C10 C9 -54.3(10) . . . . ?
C15 N3 C11 C12 0.0(12) . . . . ?
Fe2 N3 C11 C12 -179.2(6) . . . . ?
N3 C11 C12 C13 -0.4(13) . . . . ?
C11 C12 C13 C14 0.7(14) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C11 N3 C15 C14 0.1(12) . . . . ?
Fe2 N3 C15 C14 179.4(6) . . . . ?
C11 N3 C15 C16 176.6(7) . . . . ?
Fe2 N3 C15 C16 -4.1(9) . . . . ?
C13 C14 C15 N3 0.1(13) . . . . ?
C13 C14 C15 C16 -176.1(8) . . . . ?
C19 N4 C16 C15 -157.7(7) . . . . ?
C17 N4 C16 C15 73.7(8) . . . . ?
Fe2 N4 C16 C15 -40.4(8) . . . . ?
N3 C15 C16 N4 31.2(10) . . . . ?
C14 C15 C16 N4 -152.3(8) . . . . ?
C19 N4 C17 C18 81.2(8) . . . . ?
C16 N4 C17 C18 -150.5(7) . . . . ?
Fe2 N4 C17 C18 -36.7(7) . . . . ?
Fe2 O3 C18 C17 148.9(5) 7 . . . ?
Fe2 O3 C18 C17 -24.9(8) . . . . ?
N4 C17 C18 O3 40.2(8) . . . . ?
C16 N4 C19 C20 147.8(7) . . . . ?
C17 N4 C19 C20 -87.2(9) . . . . ?
Fe2 N4 C19 C20 30.7(8) . . . . ?
Fe1 O4 C20 C19 -81.4(7) . . . . ?
Fe2 O4 C20 C19 44.6(7) . . . . ?
N4 C19 C20 O4 -50.2(9) . . . . ?
C23 Se2 C22 N6 173(7) . . . . ?

_refine_diff_density_max         1.602
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.146



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2170049'
loop_
_audit_author_name
_audit_author_address
'Kil Sik Min'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H58 Fe4 N12 O8 Se4, 5(C H4 O)'
_chemical_formula_sum            'C49 H78 Fe4 N12 O13 Se4'
_chemical_formula_weight         1582.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0050 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3310 0.7200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.0890 1.9250 '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                   18.912(4)
_cell_length_b                   17.656(4)
_cell_length_c                   20.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.52(3)
_cell_angle_gamma                90
_cell_volume                     6399(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    138195
_cell_measurement_theta_min      0.37
_cell_measurement_theta_max      29.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.523
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.65000
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41155
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11675
_reflns_number_gt                9130
_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_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)+(0.0746P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00272(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11675
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 -0.00092(2) 0.24122(2) 0.07265(2) 0.01481(7) Uani 1 1 d . . . . .
Fe2 Fe -0.17036(2) 0.29234(2) 0.03317(2) 0.01326(7) Uani 1 1 d . . . . .
Se1A Se 0.11438(13) 0.49052(17) 0.17889(15) 0.0393(4) Uani 0.74 1 d . . P . .
Se1B Se 0.0980(4) 0.4940(4) 0.1799(4) 0.0401(11) Uani 0.26 1 d . . P . .
Se2 Se 0.21223(2) 0.08851(2) 0.23839(2) 0.02820(7) Uani 1 1 d . . . . .
N1 N -0.02702(9) 0.14297(9) 0.00179(8) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.05308(9) 0.26974(9) -0.00867(8) 0.0176(3) Uani 1 1 d . . . . .
N3 N -0.20878(9) 0.40660(9) 0.00427(8) 0.0189(3) Uani 1 1 d . . . . .
N4 N -0.15762(9) 0.35028(9) 0.13366(8) 0.0176(3) Uani 1 1 d . . . . .
N5 N 0.04452(9) 0.34213(10) 0.12818(8) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.08147(9) 0.17634(10) 0.14756(8) 0.0211(3) Uani 1 1 d . . . . .
O1 O -0.08616(7) 0.30821(8) 0.00370(7) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.23353(9) 0.24243(12) 0.06044(9) 0.0350(4) Uani 1 1 d . . . . .
H2A H 0.250360 0.261726 0.031311 0.052 Uiso 1 1 calc R U . . .
O3 O -0.26448(7) 0.25833(8) 0.05193(6) 0.0161(2) Uani 1 1 d . . . . .
O4 O -0.09856(7) 0.22209(8) 0.09774(6) 0.0162(2) Uani 1 1 d . . . . .
C1 C -0.08092(11) 0.09100(11) -0.00396(11) 0.0215(4) Uani 1 1 d . . . . .
H1 H -0.108696 0.093985 0.026673 0.026 Uiso 1 1 calc R U . . .
C2 C -0.09741(11) 0.03321(12) -0.05297(11) 0.0249(4) Uani 1 1 d . . . . .
H2 H -0.135829 -0.002653 -0.055831 0.030 Uiso 1 1 calc R U . . .
C3 C -0.05708(12) 0.02864(12) -0.09753(11) 0.0263(4) Uani 1 1 d . . . . .
H3 H -0.067193 -0.010412 -0.131520 0.032 Uiso 1 1 calc R U . . .
C4 C -0.00138(12) 0.08235(12) -0.09168(10) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.026988 0.080632 -0.121865 0.029 Uiso 1 1 calc R U . . .
C5 C 0.01223(10) 0.13818(11) -0.04152(9) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.07400(10) 0.19573(11) -0.03105(10) 0.0202(3) Uani 1 1 d . . . . .
H6A H 0.121056 0.177095 0.004767 0.024 Uiso 1 1 calc R U . . .
H6B H 0.083663 0.202365 -0.075222 0.024 Uiso 1 1 calc R U . . .
C7 C -0.00965(11) 0.30525(12) -0.06708(9) 0.0205(4) Uani 1 1 d . . . . .
H7A H -0.040273 0.265009 -0.097811 0.025 Uiso 1 1 calc R U . . .
H7B H 0.011915 0.337194 -0.095200 0.025 Uiso 1 1 calc R U . . .
C8 C -0.06016(11) 0.35351(11) -0.04017(10) 0.0204(4) Uani 1 1 d . . . . .
H8A H -0.031468 0.397359 -0.013778 0.024 Uiso 1 1 calc R U . . .
H8B H -0.103530 0.372841 -0.079784 0.024 Uiso 1 1 calc R U . . .
C9 C 0.11927(11) 0.32136(12) 0.01294(10) 0.0215(4) Uani 1 1 d . . . . .
H9A H 0.102511 0.371933 0.022536 0.026 Uiso 1 1 calc R U . . .
H9B H 0.137594 0.326905 -0.026585 0.026 Uiso 1 1 calc R U . . .
C10 C 0.18514(11) 0.29582(12) 0.07706(10) 0.0226(4) Uani 1 1 d . . . . .
H10A H 0.215207 0.340696 0.099604 0.027 Uiso 1 1 calc R U . . .
H10B H 0.165005 0.272485 0.110929 0.027 Uiso 1 1 calc R U . . .
C11 C -0.25313(11) 0.42743(12) -0.06021(10) 0.0210(4) Uani 1 1 d . . . . .
H11 H -0.265691 0.390883 -0.096576 0.025 Uiso 1 1 calc R U . . .
C12 C -0.28122(11) 0.50029(12) -0.07560(12) 0.0253(4) Uani 1 1 d . . . . .
H12 H -0.311785 0.513869 -0.121816 0.030 Uiso 1 1 calc R U . . .
C13 C -0.26375(13) 0.55280(12) -0.02214(13) 0.0274(4) Uani 1 1 d . . . . .
H13 H -0.283602 0.602706 -0.031010 0.033 Uiso 1 1 calc R U . . .
C14 C -0.21697(12) 0.53226(12) 0.04470(12) 0.0252(4) Uani 1 1 d . . . . .
H14 H -0.203992 0.567934 0.081792 0.030 Uiso 1 1 calc R U . . .
C15 C -0.18964(11) 0.45861(11) 0.05612(10) 0.0204(4) Uani 1 1 d . . . . .
C16 C -0.13768(12) 0.43008(12) 0.12548(10) 0.0227(4) Uani 1 1 d . . . . .
H16A H -0.084609 0.433235 0.127738 0.027 Uiso 1 1 calc R U . . .
H16B H -0.143114 0.461445 0.163549 0.027 Uiso 1 1 calc R U . . .
C17 C -0.23167(11) 0.34825(11) 0.14435(10) 0.0198(4) Uani 1 1 d . . . . .
H17A H -0.262560 0.392175 0.120571 0.024 Uiso 1 1 calc R U . . .
H17B H -0.223053 0.352320 0.194822 0.024 Uiso 1 1 calc R U . . .
C18 C -0.27451(10) 0.27512(11) 0.11579(9) 0.0172(3) Uani 1 1 d . . . . .
H18A H -0.254680 0.233241 0.149429 0.021 Uiso 1 1 calc R U . . .
H18B H -0.328842 0.281629 0.108077 0.021 Uiso 1 1 calc R U . . .
C19 C -0.09718(11) 0.30889(12) 0.18919(9) 0.0215(4) Uani 1 1 d . . . . .
H19A H -0.106731 0.311735 0.233696 0.026 Uiso 1 1 calc R U . . .
H19B H -0.047612 0.332629 0.196273 0.026 Uiso 1 1 calc R U . . .
C20 C -0.09589(11) 0.22619(12) 0.16787(9) 0.0201(4) Uani 1 1 d . . . . .
H20A H -0.049287 0.201475 0.199059 0.024 Uiso 1 1 calc R U . . .
H20B H -0.139751 0.199104 0.172457 0.024 Uiso 1 1 calc R U . . .
C21 C 0.06999(11) 0.40117(11) 0.14795(9) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.13353(10) 0.14342(11) 0.18386(10) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.33189(16) 0.36366(18) 0.24015(13) 0.0408(6) Uani 1 1 d . . . . .
H23A H 0.364999 0.352707 0.288065 0.061 Uiso 1 1 calc R U . . .
H23B H 0.294455 0.323117 0.223537 0.061 Uiso 1 1 calc R U . . .
H23C H 0.305982 0.411970 0.239070 0.061 Uiso 1 1 calc R U . . .
C24 C 0.500000 0.5353(3) 0.250000 0.0711(18) Uani 1 2 d S T P . .
H24A H 0.477510 0.553809 0.201970 0.107 Uiso 0.5 1 calc R U P . .
H24B H 0.552009 0.553809 0.270365 0.107 Uiso 0.5 1 calc R U P . .
H24C H 0.470482 0.553809 0.277665 0.107 Uiso 0.5 1 calc R U P . .
O5 O 0.37578(11) 0.36830(11) 0.19624(10) 0.0384(4) Uani 1 1 d . . . . .
H5 H 0.390168 0.324734 0.190080 0.058 Uiso 1 1 calc R U . . .
O6 O 0.500000 0.45761(16) 0.250000 0.0370(6) Uani 1 2 d S T P . .
H6 H 0.544034 0.441751 0.270995 0.056 Uiso 0.5 1 calc R U P . .


_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 O1 2.0961(14) . ?
Fe1 N6 2.1011(17) . ?
Fe1 O4 2.1100(14) . ?
Fe1 N5 2.1260(17) . ?
Fe1 N1 2.2029(17) . ?
Fe1 N2 2.2928(17) . ?
Fe2 O1 1.9107(14) . ?
Fe2 O3 1.9612(13) 7_455 ?
Fe2 O4 1.9674(13) . ?
Fe2 O3 2.0386(14) . ?
Fe2 N3 2.1554(17) . ?
Fe2 N4 2.2329(16) . ?
Se1A C21 1.795(3) . ?
Se1B C21 1.776(7) . ?
Se2 C22 1.7987(19) . ?
N1 C5 1.344(3) . ?
N1 C1 1.346(2) . ?
N2 C6 1.483(3) . ?
N2 C9 1.485(2) . ?
N2 C7 1.495(2) . ?
N3 C11 1.343(2) . ?
N3 C15 1.353(2) . ?
N4 C16 1.483(3) . ?
N4 C19 1.490(2) . ?
N4 C17 1.492(3) . ?
N5 C21 1.160(3) . ?
N6 C22 1.160(2) . ?
O1 C8 1.413(2) . ?
O2 C10 1.435(3) . ?
O2 H2A 0.8400 . ?
O3 C18 1.416(2) . ?
O4 C20 1.420(2) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.506(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.502(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 O5 1.423(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O6 1.372(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 2_655 ?
C24 H24B 0.9800 2_655 ?
C24 H24C 0.9800 2_655 ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
O6 H6 0.8401 2_655 ?

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
O1 Fe1 N6 175.79(6) . . ?
O1 Fe1 O4 73.86(5) . . ?
N6 Fe1 O4 102.92(6) . . ?
O1 Fe1 N5 87.60(6) . . ?
N6 Fe1 N5 90.54(7) . . ?
O4 Fe1 N5 103.20(6) . . ?
O1 Fe1 N1 93.41(6) . . ?
N6 Fe1 N1 89.35(7) . . ?
O4 Fe1 N1 91.20(6) . . ?
N5 Fe1 N1 165.25(7) . . ?
O1 Fe1 N2 79.67(6) . . ?
N6 Fe1 N2 104.13(7) . . ?
O4 Fe1 N2 149.57(5) . . ?
N5 Fe1 N2 90.25(6) . . ?
N1 Fe1 N2 75.48(6) . . ?
O1 Fe2 O3 96.92(6) . 7_455 ?
O1 Fe2 O4 81.32(6) . . ?
O3 Fe2 O4 112.31(6) 7_455 . ?
O1 Fe2 O3 169.10(6) . . ?
O3 Fe2 O3 73.41(6) 7_455 . ?
O4 Fe2 O3 97.49(6) . . ?
O1 Fe2 N3 90.82(6) . . ?
O3 Fe2 N3 97.87(6) 7_455 . ?
O4 Fe2 N3 149.46(6) . . ?
O3 Fe2 N3 95.44(6) . . ?
O1 Fe2 N4 112.99(6) . . ?
O3 Fe2 N4 149.09(6) 7_455 . ?
O4 Fe2 N4 81.03(6) . . ?
O3 Fe2 N4 77.34(6) . . ?
N3 Fe2 N4 74.99(6) . . ?
C5 N1 C1 118.44(17) . . ?
C5 N1 Fe1 115.82(12) . . ?
C1 N1 Fe1 125.63(14) . . ?
C6 N2 C9 110.14(15) . . ?
C6 N2 C7 110.21(15) . . ?
C9 N2 C7 109.31(15) . . ?
C6 N2 Fe1 105.39(11) . . ?
C9 N2 Fe1 117.53(12) . . ?
C7 N2 Fe1 103.99(11) . . ?
C11 N3 C15 119.19(17) . . ?
C11 N3 Fe2 124.07(14) . . ?
C15 N3 Fe2 116.64(13) . . ?
C16 N4 C19 113.24(14) . . ?
C16 N4 C17 109.17(16) . . ?
C19 N4 C17 112.64(15) . . ?
C16 N4 Fe2 106.32(12) . . ?
C19 N4 Fe2 106.48(12) . . ?
C17 N4 Fe2 108.68(10) . . ?
C21 N5 Fe1 168.56(16) . . ?
C22 N6 Fe1 170.39(17) . . ?
C8 O1 Fe2 142.91(12) . . ?
C8 O1 Fe1 112.96(11) . . ?
Fe2 O1 Fe1 103.54(6) . . ?
C10 O2 H2A 109.5 . . ?
C18 O3 Fe2 131.99(11) . 7_455 ?
C18 O3 Fe2 121.37(10) . . ?
Fe2 O3 Fe2 106.58(6) 7_455 . ?
C20 O4 Fe2 114.72(11) . . ?
C20 O4 Fe1 120.92(11) . . ?
Fe2 O4 Fe1 101.10(6) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.70(19) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.22(18) . . ?
N1 C5 C6 116.36(17) . . ?
C4 C5 C6 121.39(18) . . ?
N2 C6 C5 111.15(16) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 111.64(15) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O1 C8 C7 108.41(16) . . ?
O1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C10 115.05(16) . . ?
N2 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O2 C10 C9 112.72(17) . . ?
O2 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
O2 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C12 122.36(19) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.74(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.71(19) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 121.48(18) . . ?
N3 C15 C16 114.83(17) . . ?
C14 C15 C16 123.69(18) . . ?
N4 C16 C15 108.49(15) . . ?
N4 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N4 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N4 C17 C18 111.31(15) . . ?
N4 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O3 C18 C17 107.78(15) . . ?
O3 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O3 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N4 C19 C20 109.64(14) . . ?
N4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O4 C20 C19 109.82(15) . . ?
O4 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O4 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N5 C21 Se1B 172.7(3) . . ?
N5 C21 Se1A 176.9(2) . . ?
Se1B C21 Se1A 10.4(3) . . ?
N6 C22 Se2 177.44(18) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C24 H24A 109.473(7) . 2_655 ?
H24A C24 H24A 141.1 . 2_655 ?
H24B C24 H24A 56.2 . 2_655 ?
H24C C24 H24A 56.3 . 2_655 ?
O6 C24 H24B 109.47(3) . 2_655 ?
H24A C24 H24B 56.3 . 2_655 ?
H24B C24 H24B 141.1 . 2_655 ?
H24C C24 H24B 56.2 . 2_655 ?
H24A C24 H24B 109.5 2_655 2_655 ?
O6 C24 H24C 109.472(6) . 2_655 ?
H24A C24 H24C 56.3 . 2_655 ?
H24B C24 H24C 56.3 . 2_655 ?
H24C C24 H24C 141.1 . 2_655 ?
H24A C24 H24C 109.5 2_655 2_655 ?
H24B C24 H24C 109.5 2_655 2_655 ?
C23 O5 H5 109.5 . . ?
C24 O6 H6 109.5 . . ?
C24 O6 H6 109.472(8) . 2_655 ?
H6 O6 H6 141.1 . 2_655 ?

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
C5 N1 C1 C2 -0.3(3) . . . . ?
Fe1 N1 C1 C2 175.78(14) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C1 N1 C5 C4 0.5(3) . . . . ?
Fe1 N1 C5 C4 -175.92(15) . . . . ?
C1 N1 C5 C6 -177.60(16) . . . . ?
Fe1 N1 C5 C6 6.0(2) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C3 C4 C5 C6 177.47(18) . . . . ?
C9 N2 C6 C5 170.35(15) . . . . ?
C7 N2 C6 C5 -68.97(19) . . . . ?
Fe1 N2 C6 C5 42.65(16) . . . . ?
N1 C5 C6 N2 -34.6(2) . . . . ?
C4 C5 C6 N2 147.30(18) . . . . ?
C6 N2 C7 C8 148.99(16) . . . . ?
C9 N2 C7 C8 -89.83(19) . . . . ?
Fe1 N2 C7 C8 36.47(17) . . . . ?
Fe2 O1 C8 C7 -146.88(16) . . . . ?
Fe1 O1 C8 C7 44.00(17) . . . . ?
N2 C7 C8 O1 -55.0(2) . . . . ?
C6 N2 C9 C10 -64.5(2) . . . . ?
C7 N2 C9 C10 174.29(17) . . . . ?
Fe1 N2 C9 C10 56.2(2) . . . . ?
N2 C9 C10 O2 83.4(2) . . . . ?
C15 N3 C11 C12 -1.0(3) . . . . ?
Fe2 N3 C11 C12 175.13(16) . . . . ?
N3 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C11 N3 C15 C14 2.3(3) . . . . ?
Fe2 N3 C15 C14 -174.14(15) . . . . ?
C11 N3 C15 C16 -177.91(18) . . . . ?
Fe2 N3 C15 C16 5.6(2) . . . . ?
C13 C14 C15 N3 -1.4(3) . . . . ?
C13 C14 C15 C16 178.84(19) . . . . ?
C19 N4 C16 C15 162.82(16) . . . . ?
C17 N4 C16 C15 -70.82(19) . . . . ?
Fe2 N4 C16 C15 46.26(18) . . . . ?
N3 C15 C16 N4 -35.8(2) . . . . ?
C14 C15 C16 N4 144.0(2) . . . . ?
C16 N4 C17 C18 150.03(15) . . . . ?
C19 N4 C17 C18 -83.28(18) . . . . ?
Fe2 N4 C17 C18 34.47(17) . . . . ?
Fe2 O3 C18 C17 -148.73(13) 7_455 . . . ?
Fe2 O3 C18 C17 28.15(18) . . . . ?
N4 C17 C18 O3 -40.2(2) . . . . ?
C16 N4 C19 C20 -145.55(17) . . . . ?
C17 N4 C19 C20 89.96(19) . . . . ?
Fe2 N4 C19 C20 -29.08(18) . . . . ?
Fe2 O4 C20 C19 -42.57(17) . . . . ?
Fe1 O4 C20 C19 78.94(16) . . . . ?
N4 C19 C20 O4 46.9(2) . . . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.154



