# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_JWZ-2
_database_code_depnum_ccdc_archive 'CCDC 2216502'
loop_
_audit_author_name
_audit_author_address
'Wei Ji'
;University
China
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Fe O4 Se2'
_chemical_formula_weight         640.26

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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 '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                   12.387(3)
_cell_length_b                   6.2596(17)
_cell_length_c                   33.747(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.613(3)
_cell_angle_gamma                90
_cell_volume                     2615.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3700
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      21.34

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.392
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_T_max  0.6669
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17262
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4578
_reflns_number_gt                3384
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0753P)²+15.7133P] 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         4578
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Se1 Se 0.40296(7) 0.54891(15) 0.25234(3) 0.0487(3) Uani 1 1 d . . . . .
Se2 Se 0.36433(9) 0.5483(2) 0.14908(3) 0.0754(4) Uani 1 1 d . . . . .
Fe Fe 0.17406(9) 0.79670(19) 0.21098(3) 0.0414(3) Uani 1 1 d . . . . .
O1 O 0.0558(9) 0.421(2) 0.4290(3) 0.124(4) Uani 1 1 d . . . . .
O2 O 0.0881(7) 0.0833(19) 0.4098(3) 0.097(3) Uani 1 1 d . . . . .
O3 O 0.7926(8) 0.4135(19) -0.0008(3) 0.115(3) Uani 1 1 d . . . . .
O4 O 0.7317(7) 0.0763(18) 0.0016(3) 0.105(3) Uani 1 1 d . . . . .
C1 C 0.2809(6) 0.7364(12) 0.2562(2) 0.0414(19) Uani 1 1 d . . . . .
C2 C 0.1774(6) 0.6700(15) 0.2671(2) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.1561 0.5247 0.2744 0.056 Uiso 1 1 d R U . . .
C3 C 0.1091(7) 0.8510(18) 0.2653(3) 0.063(3) Uani 1 1 d . . . . .
H3A H 0.0320 0.8539 0.2711 0.075 Uiso 1 1 d R U . . .
C4 C 0.1716(8) 1.0249(16) 0.2537(3) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.1445 1.1709 0.2499 0.074 Uiso 1 1 d R U . . .
C5 C 0.2792(7) 0.9562(15) 0.2481(3) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.3403 1.0454 0.2406 0.064 Uiso 1 1 d R U . . .
C6 C 0.2283(7) 0.6719(14) 0.1589(3) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.1335(8) 0.5673(16) 0.1703(3) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.1270 0.4142 0.1758 0.067 Uiso 1 1 d R U . . .
C8 C 0.0496(8) 0.7166(18) 0.1726(3) 0.063(3) Uani 1 1 d . . . . .
H8A H -0.0247 0.6847 0.1800 0.076 Uiso 1 1 d R U . . .
C9 C 0.0900(9) 0.9178(16) 0.1626(3) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.0494 1.0521 0.1612 0.077 Uiso 1 1 d R U . . .
C10 C 0.2016(8) 0.8918(16) 0.1549(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.2515 1.0053 0.1474 0.071 Uiso 1 1 d R U . . .
C11 C 0.4511(7) 0.5499(16) 0.3085(3) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.5122 0.4541 0.3119 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4752 0.6925 0.3157 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3642(7) 0.4828(14) 0.3357(2) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.3157(9) 0.6276(17) 0.3605(3) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.3386 0.7691 0.3609 0.082 Uiso 1 1 calc R U . . .
C14 C 0.2332(9) 0.564(2) 0.3846(3) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.2020 0.6626 0.4014 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1969(7) 0.3575(18) 0.3842(3) 0.057(2) Uani 1 1 d . . . . .
C16 C 0.2457(8) 0.2115(18) 0.3596(3) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.2222 0.0704 0.3592 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3294(7) 0.2738(15) 0.3357(3) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.3621 0.1740 0.3195 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1065(9) 0.295(3) 0.4104(3) 0.084(4) Uani 1 1 d . . . . .
C19 C 0.3424(9) 0.533(3) 0.0919(3) 0.095(5) Uani 1 1 d . . . . .
H19A H 0.2855 0.4308 0.0855 0.143 Uiso 1 1 calc R U . . .
H19B H 0.3200 0.6712 0.0818 0.143 Uiso 1 1 calc R U . . .
C20 C 0.4454(9) 0.464(2) 0.0722(3) 0.071(3) Uani 1 1 d . . . . .
C21 C 0.5264(11) 0.602(2) 0.0659(3) 0.083(3) Uani 1 1 d . . . . .
H21A H 0.5198 0.7413 0.0754 0.100 Uiso 1 1 calc R U . . .
C22 C 0.6187(10) 0.549(2) 0.0462(3) 0.084(3) Uani 1 1 d . . . . .
H22A H 0.6726 0.6500 0.0425 0.100 Uiso 1 1 calc R U . . .
C23 C 0.6292(8) 0.344(2) 0.0323(3) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.5484(9) 0.197(2) 0.0395(3) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.5552 0.0567 0.0308 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4586(9) 0.257(2) 0.0593(3) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.4053 0.1568 0.0642 0.099 Uiso 1 1 calc R U . . .
C26 C 0.7271(9) 0.283(2) 0.0099(3) 0.073(3) Uani 1 1 d . . . . .
C27 C -0.0003(10) 0.006(3) 0.4328(4) 0.120(6) Uani 1 1 d . . . . .
H27A H -0.0056 -0.1464 0.4301 0.180 Uiso 1 1 calc R U . . .
H27B H 0.0122 0.0420 0.4601 0.180 Uiso 1 1 calc R U . . .
H27C H -0.0664 0.0707 0.4233 0.180 Uiso 1 1 calc R U . . .
C28 C 0.8229(11) 0.003(3) -0.0205(5) 0.125(6) Uani 1 1 d . . . . .
H28A H 0.8173 -0.1481 -0.0247 0.187 Uiso 1 1 calc R U . . .
H28B H 0.8234 0.0748 -0.0457 0.187 Uiso 1 1 calc R U . . .
H28C H 0.8886 0.0345 -0.0059 0.187 Uiso 1 1 calc 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
Se1 C1 1.921(8) . ?
Se1 C11 1.972(8) . ?
Se2 C6 1.892(9) . ?
Se2 C19 1.943(9) . ?
Fe C10 2.022(10) . ?
Fe C1 2.027(8) . ?
Fe C4 2.030(9) . ?
Fe C7 2.040(9) . ?
Fe C5 2.043(9) . ?
Fe C8 2.047(9) . ?
Fe C3 2.051(9) . ?
Fe C2 2.052(9) . ?
Fe C6 2.053(8) . ?
Fe C9 2.056(10) . ?
O1 C18 1.199(15) . ?
O2 C18 1.343(17) . ?
O2 C27 1.443(14) . ?
O3 C26 1.212(14) . ?
O4 C26 1.327(15) . ?
O4 C28 1.446(14) . ?
C1 C5 1.403(12) . ?
C1 C2 1.407(11) . ?
C2 C3 1.414(13) . ?
C2 H2A 0.9800 . ?
C3 C4 1.398(14) . ?
C3 H3A 0.9800 . ?
C4 C5 1.418(13) . ?
C4 H4A 0.9801 . ?
C5 H5A 0.9800 . ?
C6 C7 1.406(12) . ?
C6 C10 1.421(13) . ?
C7 C8 1.402(13) . ?
C7 H7A 0.9801 . ?
C8 C9 1.401(14) . ?
C8 H8A 0.9800 . ?
C9 C10 1.423(14) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9797 . ?
C11 C12 1.495(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.377(12) . ?
C12 C13 1.382(13) . ?
C13 C14 1.383(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(14) . ?
C15 C18 1.498(15) . ?
C16 C17 1.388(13) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C19 C20 1.517(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.345(17) . ?
C20 C25 1.378(16) . ?
C21 C22 1.380(16) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(16) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(15) . ?
C23 C26 1.495(14) . ?
C24 C25 1.369(15) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C1 Se1 C11 98.6(3) . . ?
C6 Se2 C19 95.4(4) . . ?
C10 Fe C1 129.4(4) . . ?
C10 Fe C4 117.6(4) . . ?
C1 Fe C4 67.6(4) . . ?
C10 Fe C7 67.8(4) . . ?
C1 Fe C7 121.3(4) . . ?
C4 Fe C7 164.8(4) . . ?
C10 Fe C5 108.0(4) . . ?
C1 Fe C5 40.3(3) . . ?
C4 Fe C5 40.8(4) . . ?
C7 Fe C5 153.9(4) . . ?
C10 Fe C8 68.0(4) . . ?
C1 Fe C8 153.4(4) . . ?
C4 Fe C8 126.5(4) . . ?
C7 Fe C8 40.1(4) . . ?
C5 Fe C8 164.5(4) . . ?
C10 Fe C3 150.3(4) . . ?
C1 Fe C3 67.8(4) . . ?
C4 Fe C3 40.1(4) . . ?
C7 Fe C3 128.5(4) . . ?
C5 Fe C3 68.3(4) . . ?
C8 Fe C3 107.3(4) . . ?
C10 Fe C2 167.9(4) . . ?
C1 Fe C2 40.3(3) . . ?
C4 Fe C2 67.5(4) . . ?
C7 Fe C2 110.3(4) . . ?
C5 Fe C2 68.1(4) . . ?
C8 Fe C2 118.9(4) . . ?
C3 Fe C2 40.3(4) . . ?
C10 Fe C6 40.8(4) . . ?
C1 Fe C6 110.5(3) . . ?
C4 Fe C6 152.5(4) . . ?
C7 Fe C6 40.2(3) . . ?
C5 Fe C6 119.5(4) . . ?
C8 Fe C6 68.0(4) . . ?
C3 Fe C6 166.9(4) . . ?
C2 Fe C6 130.1(3) . . ?
C10 Fe C9 40.8(4) . . ?
C1 Fe C9 166.3(4) . . ?
C4 Fe C9 106.6(4) . . ?
C7 Fe C9 67.4(4) . . ?
C5 Fe C9 127.4(4) . . ?
C8 Fe C9 39.9(4) . . ?
C3 Fe C9 116.5(4) . . ?
C2 Fe C9 150.7(4) . . ?
C6 Fe C9 68.4(4) . . ?
C18 O2 C27 117.0(11) . . ?
C26 O4 C28 117.2(11) . . ?
C5 C1 C2 109.3(8) . . ?
C5 C1 Se1 126.5(6) . . ?
C2 C1 Se1 124.2(6) . . ?
C5 C1 Fe 70.4(5) . . ?
C2 C1 Fe 70.8(5) . . ?
Se1 C1 Fe 124.1(4) . . ?
C1 C2 C3 107.5(8) . . ?
C1 C2 Fe 68.9(5) . . ?
C3 C2 Fe 69.8(5) . . ?
C1 C2 H2A 126.4 . . ?
C3 C2 H2A 126.1 . . ?
Fe C2 H2A 126.3 . . ?
C4 C3 C2 107.5(8) . . ?
C4 C3 Fe 69.1(5) . . ?
C2 C3 Fe 69.9(5) . . ?
C4 C3 H3A 126.3 . . ?
C2 C3 H3A 126.3 . . ?
Fe C3 H3A 126.1 . . ?
C3 C4 C5 109.3(9) . . ?
C3 C4 Fe 70.8(5) . . ?
C5 C4 Fe 70.1(5) . . ?
C3 C4 H4A 124.9 . . ?
C5 C4 H4A 125.8 . . ?
Fe C4 H4A 125.3 . . ?
C1 C5 C4 106.4(9) . . ?
C1 C5 Fe 69.3(5) . . ?
C4 C5 Fe 69.1(5) . . ?
C1 C5 H5A 126.9 . . ?
C4 C5 H5A 126.7 . . ?
Fe C5 H5A 127.0 . . ?
C7 C6 C10 106.5(8) . . ?
C7 C6 Se2 127.7(7) . . ?
C10 C6 Se2 125.8(7) . . ?
C7 C6 Fe 69.4(5) . . ?
C10 C6 Fe 68.4(5) . . ?
Se2 C6 Fe 128.3(5) . . ?
C8 C7 C6 109.3(9) . . ?
C8 C7 Fe 70.2(5) . . ?
C6 C7 Fe 70.4(5) . . ?
C8 C7 H7A 125.1 . . ?
C6 C7 H7A 125.5 . . ?
Fe C7 H7A 125.4 . . ?
C9 C8 C7 108.3(9) . . ?
C9 C8 Fe 70.4(6) . . ?
C7 C8 Fe 69.7(5) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 125.6 . . ?
Fe C8 H8A 125.8 . . ?
C8 C9 C10 107.3(9) . . ?
C8 C9 Fe 69.7(5) . . ?
C10 C9 Fe 68.3(6) . . ?
C8 C9 H9A 126.6 . . ?
C10 C9 H9A 126.1 . . ?
Fe C9 H9A 127.0 . . ?
C6 C10 C9 108.5(8) . . ?
C6 C10 Fe 70.7(5) . . ?
C9 C10 Fe 70.9(6) . . ?
C6 C10 H10A 125.5 . . ?
C9 C10 H10A 126.0 . . ?
Fe C10 H10A 125.5 . . ?
C12 C11 Se1 112.7(6) . . ?
C12 C11 H11A 109.0 . . ?
Se1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
Se1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.8(9) . . ?
C17 C12 C11 119.8(8) . . ?
C13 C12 C11 121.4(9) . . ?
C12 C13 C14 120.5(10) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 121.0(10) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 118.7(9) . . ?
C14 C15 C18 119.5(11) . . ?
C16 C15 C18 121.8(11) . . ?
C15 C16 C17 120.6(10) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C12 C17 C16 120.3(9) . . ?
C12 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
O1 C18 O2 124.5(12) . . ?
O1 C18 C15 123.2(15) . . ?
O2 C18 C15 112.3(11) . . ?
C20 C19 Se2 110.7(7) . . ?
C20 C19 H19A 109.5 . . ?
Se2 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
Se2 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C25 117.3(11) . . ?
C21 C20 C19 121.9(12) . . ?
C25 C20 C19 120.7(12) . . ?
C20 C21 C22 123.5(12) . . ?
C20 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C23 C22 C21 118.5(12) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C22 C23 C24 119.0(10) . . ?
C22 C23 C26 119.6(11) . . ?
C24 C23 C26 121.4(11) . . ?
C25 C24 C23 120.2(11) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C20 121.3(12) . . ?
C24 C25 H25A 119.3 . . ?
C20 C25 H25A 119.3 . . ?
O3 C26 O4 124.1(12) . . ?
O3 C26 C23 122.6(13) . . ?
O4 C26 C23 113.2(11) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 C1 C2 C3 0.7(10) . . . . ?
Se1 C1 C2 C3 -178.1(6) . . . . ?
Fe C1 C2 C3 -59.4(6) . . . . ?
C5 C1 C2 Fe 60.1(6) . . . . ?
Se1 C1 C2 Fe -118.8(6) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
Fe C2 C3 C4 -59.1(7) . . . . ?
C1 C2 C3 Fe 58.8(6) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
Fe C3 C4 C5 -59.8(7) . . . . ?
C2 C3 C4 Fe 59.6(6) . . . . ?
C2 C1 C5 C4 -0.8(10) . . . . ?
Se1 C1 C5 C4 178.0(6) . . . . ?
Fe C1 C5 C4 59.5(6) . . . . ?
C2 C1 C5 Fe -60.3(6) . . . . ?
Se1 C1 C5 Fe 118.5(6) . . . . ?
C3 C4 C5 C1 0.6(11) . . . . ?
Fe C4 C5 C1 -59.5(6) . . . . ?
C3 C4 C5 Fe 60.2(7) . . . . ?
C19 Se2 C6 C7 96.9(9) . . . . ?
C19 Se2 C6 C10 -81.0(9) . . . . ?
C19 Se2 C6 Fe -170.5(7) . . . . ?
C10 C6 C7 C8 1.0(10) . . . . ?
Se2 C6 C7 C8 -177.2(7) . . . . ?
Fe C6 C7 C8 59.6(6) . . . . ?
C10 C6 C7 Fe -58.6(6) . . . . ?
Se2 C6 C7 Fe 123.2(7) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
Fe C7 C8 C9 60.0(7) . . . . ?
C6 C7 C8 Fe -59.7(6) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
Fe C8 C9 C10 58.1(7) . . . . ?
C7 C8 C9 Fe -59.6(7) . . . . ?
C7 C6 C10 C9 -1.8(11) . . . . ?
Se2 C6 C10 C9 176.4(7) . . . . ?
Fe C6 C10 C9 -61.1(7) . . . . ?
C7 C6 C10 Fe 59.3(6) . . . . ?
Se2 C6 C10 Fe -122.5(7) . . . . ?
C8 C9 C10 C6 2.0(11) . . . . ?
Fe C9 C10 C6 61.0(7) . . . . ?
C8 C9 C10 Fe -59.0(7) . . . . ?
Se1 C11 C12 C17 69.3(9) . . . . ?
Se1 C11 C12 C13 -109.1(9) . . . . ?
C17 C12 C13 C14 -0.3(15) . . . . ?
C11 C12 C13 C14 178.1(9) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C13 C14 C15 C16 1.3(16) . . . . ?
C13 C14 C15 C18 -179.3(10) . . . . ?
C14 C15 C16 C17 -0.5(15) . . . . ?
C18 C15 C16 C17 -179.9(9) . . . . ?
C13 C12 C17 C16 1.1(14) . . . . ?
C11 C12 C17 C16 -177.3(8) . . . . ?
C15 C16 C17 C12 -0.7(15) . . . . ?
C27 O2 C18 O1 1(2) . . . . ?
C27 O2 C18 C15 -177.5(10) . . . . ?
C14 C15 C18 O1 8.2(17) . . . . ?
C16 C15 C18 O1 -172.4(12) . . . . ?
C14 C15 C18 O2 -173.2(10) . . . . ?
C16 C15 C18 O2 6.2(15) . . . . ?
Se2 C19 C20 C21 -79.3(13) . . . . ?
Se2 C19 C20 C25 101.9(12) . . . . ?
C25 C20 C21 C22 2.4(18) . . . . ?
C19 C20 C21 C22 -176.4(11) . . . . ?
C20 C21 C22 C23 -0.2(18) . . . . ?
C21 C22 C23 C24 -1.7(17) . . . . ?
C21 C22 C23 C26 178.4(10) . . . . ?
C22 C23 C24 C25 1.5(17) . . . . ?
C26 C23 C24 C25 -178.7(11) . . . . ?
C23 C24 C25 C20 0.8(18) . . . . ?
C21 C20 C25 C24 -2.6(18) . . . . ?
C19 C20 C25 C24 176.1(10) . . . . ?
C28 O4 C26 O3 2.1(19) . . . . ?
C28 O4 C26 C23 179.1(11) . . . . ?
C22 C23 C26 O3 -9.0(17) . . . . ?
C24 C23 C26 O3 171.1(11) . . . . ?
C22 C23 C26 O4 173.9(10) . . . . ?
C24 C23 C26 O4 -6.0(15) . . . . ?

_refine_diff_density_max         1.663
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.127



