# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 2481102'
loop_
_audit_author_name
_audit_author_address
'Bijoy Dey'
;Tifr Hyderabad
India
;
_audit_update_record             
;
2025-10-17 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_audit_creation_date             2025-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H38 Fe N4 O4, C N Se'
_chemical_formula_sum            'C35 H38 Fe N5 O4 Se'
_chemical_formula_weight         727.51
_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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5373(11)
_cell_length_b                   10.8063(11)
_cell_length_c                   29.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.486(4)
_cell_angle_gamma                90
_cell_volume                     3384.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.5818.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            114578
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_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                6147
_reflns_number_total             7644
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+5.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Se1(0.5) Se2(0.5)
3.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C25(H25A,H25B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B),
 C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C29(H29), C22(H22), C12(H12), C33(H33), C20(H20), C32(H32),
 C30(H30), C21(H21), C16(H16), C31(H31), C3(H3), C14(H14), C13(H13), C5(H5),
 C4(H4A), C15(H15)
3.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe1 Fe 0.44788(5) 0.69089(5) 0.38913(2) 0.03804(15) Uani 1 1 d . . . . .
Se1 Se 0.3646(4) 0.1313(3) 0.29700(18) 0.1216(18) Uani 0.5 1 d . . P A 1
O2 O 0.2877(2) 0.7662(2) 0.40290(9) 0.0476(6) Uani 1 1 d . . . . .
O1 O 0.5522(3) 0.7640(3) 0.43491(9) 0.0520(7) Uani 1 1 d . . . . .
O4 O 0.0927(3) 0.9183(3) 0.40516(11) 0.0630(8) Uani 1 1 d . . . . .
N2 N 0.3631(3) 0.6319(3) 0.32293(10) 0.0424(7) Uani 1 1 d . . . . .
H2 H 0.422661 0.572811 0.308128 0.051 Uiso 1 1 calc R U . . .
N4 N 0.5990(3) 0.5541(3) 0.37877(9) 0.0397(6) Uani 1 1 d . . . . .
H4 H 0.569164 0.495191 0.354982 0.048 Uiso 1 1 calc R U . . .
N3 N 0.3909(3) 0.5430(3) 0.43131(9) 0.0437(7) Uani 1 1 d . . . . .
N1 N 0.5131(3) 0.8277(3) 0.34594(11) 0.0457(7) Uani 1 1 d . . . . .
O3 O 0.6444(3) 0.8244(4) 0.51499(11) 0.0751(10) Uani 1 1 d . . . . .
C18 C 0.1981(3) 0.7418(4) 0.43217(12) 0.0432(8) Uani 1 1 d . . . . .
C11 C 0.1648(4) 0.5450(4) 0.28569(13) 0.0469(9) Uani 1 1 d . . . . .
C19 C 0.0923(4) 0.8230(4) 0.43481(13) 0.0510(10) Uani 1 1 d . . . . .
C27 C 0.7231(4) 0.6050(4) 0.36428(15) 0.0506(9) Uani 1 1 d . . . . .
H27A H 0.751695 0.667926 0.386349 0.061 Uiso 1 1 calc R U . . .
H27B H 0.711863 0.646761 0.334865 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8241(4) 0.5072(4) 0.36007(13) 0.0483(9) Uani 1 1 d . . . . .
C1 C 0.6006(3) 0.8755(4) 0.43914(15) 0.0510(10) Uani 1 1 d . . . . .
C23 C 0.2013(4) 0.6394(4) 0.46098(12) 0.0483(9) Uani 1 1 d . . . . .
C24 C 0.2968(4) 0.5458(4) 0.45840(11) 0.0459(9) Uani 1 1 d . . . . .
H24 H 0.289906 0.478726 0.478881 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4374(4) 0.2751(4) 0.31330(14) 0.0546(10) Uani 1 1 d . . . . .
C7 C 0.5676(3) 0.9281(4) 0.35852(15) 0.0522(10) Uani 1 1 d . . . . .
H7 H 0.582793 0.988130 0.335831 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6083(4) 0.9593(4) 0.40345(17) 0.0556(11) Uani 1 1 d . . . . .
C2 C 0.6464(4) 0.9120(5) 0.48277(18) 0.0626(13) Uani 1 1 d . . . . .
C25 C 0.4784(4) 0.4379(4) 0.43262(15) 0.0584(11) Uani 1 1 d . . . . .
H25A H 0.451473 0.374405 0.410524 0.070 Uiso 1 1 calc R U . . .
H25B H 0.478775 0.399988 0.462941 0.070 Uiso 1 1 calc R U . . .
C29 C 0.9289(4) 0.5052(4) 0.38840(14) 0.0558(10) Uani 1 1 d . . . . .
H29 H 0.938644 0.567393 0.410772 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1049(4) 0.6235(5) 0.49345(14) 0.0630(12) Uani 1 1 d . . . . .
H22 H 0.108679 0.554915 0.513425 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3562(4) 0.7463(4) 0.29560(14) 0.0572(10) Uani 1 1 d . . . . .
H9A H 0.288137 0.800722 0.307059 0.069 Uiso 1 1 calc R U . . .
H9B H 0.336103 0.725289 0.263912 0.069 Uiso 1 1 calc R U . . .
N5 N 0.4896(4) 0.3654(4) 0.31729(16) 0.0829(13) Uani 1 1 d . . . . .
C8 C 0.4803(4) 0.8113(4) 0.29829(14) 0.0608(11) Uani 1 1 d . . . . .
H8A H 0.546493 0.761849 0.283136 0.073 Uiso 1 1 calc R U . . .
H8B H 0.474334 0.892770 0.283194 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2390(4) 0.5706(4) 0.32829(13) 0.0533(10) Uani 1 1 d . . . . .
H10A H 0.186056 0.622918 0.348026 0.064 Uiso 1 1 calc R U . . .
H10B H 0.253026 0.491036 0.344050 0.064 Uiso 1 1 calc R U . . .
C12 C 0.0512(4) 0.6022(5) 0.27821(17) 0.0651(12) Uani 1 1 d . . . . .
H12 H 0.023440 0.664351 0.298489 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8122(4) 0.4156(4) 0.32759(16) 0.0605(11) Uani 1 1 d . . . . .
H33 H 0.740727 0.415775 0.307916 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6093(4) 0.4845(4) 0.42143(13) 0.0533(10) Uani 1 1 d . . . . .
H26A H 0.641549 0.538932 0.445745 0.064 Uiso 1 1 calc R U . . .
H26B H 0.668667 0.414103 0.418055 0.064 Uiso 1 1 calc R U . . .
C20 C -0.0002(4) 0.8043(5) 0.46683(16) 0.0648(12) Uani 1 1 d . . . . .
H20 H -0.069739 0.859894 0.468760 0.078 Uiso 1 1 calc R U . . .
C32 C 0.9018(5) 0.3254(5) 0.3235(2) 0.0766(15) Uani 1 1 d . . . . .
H32 H 0.892142 0.263069 0.301247 0.092 Uiso 1 1 calc R U . . .
C30 C 1.0193(4) 0.4139(5) 0.38442(17) 0.0682(13) Uani 1 1 d . . . . .
H30 H 1.090396 0.412637 0.404269 0.082 Uiso 1 1 calc R U . . .
C21 C 0.0081(5) 0.7040(5) 0.49636(17) 0.0718(14) Uani 1 1 d . . . . .
H21 H -0.054978 0.692695 0.518625 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2034(5) 0.4561(5) 0.25569(15) 0.0652(12) Uani 1 1 d . . . . .
H16 H 0.282142 0.415008 0.260332 0.078 Uiso 1 1 calc R U . . .
C31 C 1.0068(5) 0.3244(5) 0.3518(2) 0.0781(15) Uani 1 1 d . . . . .
H31 H 1.069899 0.262287 0.348661 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6906(5) 1.0315(5) 0.4886(2) 0.0852(18) Uani 1 1 d . . . . .
H3 H 0.717865 1.057433 0.517661 0.102 Uiso 1 1 calc R U . . .
C34 C -0.0100(5) 1.0035(5) 0.4076(2) 0.0818(15) Uani 1 1 d . . . . .
H34A H -0.089513 0.960772 0.400125 0.123 Uiso 1 1 calc R U . . .
H34B H 0.003562 1.071089 0.386206 0.123 Uiso 1 1 calc R U . . .
H34C H -0.014936 1.037155 0.438148 0.123 Uiso 1 1 calc R U . . .
C14 C 0.0134(6) 0.4836(7) 0.2128(2) 0.096(2) Uani 1 1 d . . . . .
H14 H -0.039844 0.461661 0.188107 0.115 Uiso 1 1 calc R U . . .
C13 C -0.0235(5) 0.5717(7) 0.2421(2) 0.0876(19) Uani 1 1 d . . . . .
H13 H -0.102198 0.612873 0.237518 0.105 Uiso 1 1 calc R U . . .
C5 C 0.6554(5) 1.0799(4) 0.4112(2) 0.0832(17) Uani 1 1 d . . . . .
H5 H 0.658771 1.137506 0.387080 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6961(6) 1.1140(5) 0.4531(3) 0.100(2) Uani 1 1 d . . . . .
H4A H 0.728453 1.195018 0.457910 0.120 Uiso 1 1 calc R U . . .
C15 C 0.1288(6) 0.4258(6) 0.21883(18) 0.0892(18) Uani 1 1 d . . . . .
H15 H 0.156852 0.365631 0.197850 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6868(6) 0.8586(7) 0.55888(18) 0.099(2) Uani 1 1 d . . . . .
H17A H 0.767263 0.903603 0.556709 0.148 Uiso 1 1 calc R U . . .
H17B H 0.699145 0.784058 0.577163 0.148 Uiso 1 1 calc R U . . .
H17C H 0.623116 0.911795 0.572972 0.148 Uiso 1 1 calc R U . . .
Se2 Se 0.3422(3) 0.1419(4) 0.31240(16) 0.0911(9) Uani 0.5 1 d . . P A 2


_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 1.921(3) . ?
Fe1 O1 1.913(3) . ?
Fe1 N2 2.246(3) . ?
Fe1 N4 2.197(3) . ?
Fe1 N3 2.121(3) . ?
Fe1 N1 2.079(3) . ?
Se1 C35 1.798(6) . ?
O2 C18 1.316(4) . ?
O1 C1 1.314(5) . ?
O4 C19 1.355(5) . ?
O4 C34 1.423(6) . ?
N2 H2 1.0000 . ?
N2 C9 1.480(5) . ?
N2 C10 1.476(5) . ?
N4 H4 1.0000 . ?
N4 C27 1.486(5) . ?
N4 C26 1.478(5) . ?
N3 C24 1.283(5) . ?
N3 C25 1.464(5) . ?
N1 C7 1.282(5) . ?
N1 C8 1.466(5) . ?
O3 C2 1.347(6) . ?
O3 C17 1.424(6) . ?
C18 C19 1.421(6) . ?
C18 C23 1.400(6) . ?
C11 C10 1.508(5) . ?
C11 C12 1.365(6) . ?
C11 C16 1.375(6) . ?
C19 C20 1.383(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.506(6) . ?
C28 C29 1.383(6) . ?
C28 C33 1.387(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.435(6) . ?
C23 C24 1.429(6) . ?
C23 C22 1.418(5) . ?
C24 H24 0.9500 . ?
C35 N5 1.126(6) . ?
C35 Se2 1.754(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.439(6) . ?
C6 C5 1.412(6) . ?
C2 C3 1.383(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.508(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.344(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.486(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.363(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(8) . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(7) . ?
C31 H31 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.349(9) . ?
C14 C15 1.377(9) . ?
C13 H13 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.365(9) . ?
C4 H4A 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 N2 87.90(11) . . ?
O2 Fe1 N4 162.62(11) . . ?
O2 Fe1 N3 86.52(12) . . ?
O2 Fe1 N1 97.24(12) . . ?
O1 Fe1 O2 100.03(12) . . ?
O1 Fe1 N2 164.19(11) . . ?
O1 Fe1 N4 87.97(12) . . ?
O1 Fe1 N3 93.13(12) . . ?
O1 Fe1 N1 87.39(12) . . ?
N4 Fe1 N2 88.27(11) . . ?
N3 Fe1 N2 101.05(11) . . ?
N3 Fe1 N4 77.59(12) . . ?
N1 Fe1 N2 77.99(12) . . ?
N1 Fe1 N4 98.52(12) . . ?
N1 Fe1 N3 176.06(13) . . ?
C18 O2 Fe1 133.9(3) . . ?
C1 O1 Fe1 131.8(3) . . ?
C19 O4 C34 116.8(4) . . ?
Fe1 N2 H2 108.7 . . ?
C9 N2 Fe1 105.2(2) . . ?
C9 N2 H2 108.7 . . ?
C10 N2 Fe1 112.3(2) . . ?
C10 N2 H2 108.7 . . ?
C10 N2 C9 113.2(3) . . ?
Fe1 N4 H4 107.6 . . ?
C27 N4 Fe1 115.6(2) . . ?
C27 N4 H4 107.6 . . ?
C26 N4 Fe1 105.7(2) . . ?
C26 N4 H4 107.6 . . ?
C26 N4 C27 112.3(3) . . ?
C24 N3 Fe1 125.3(3) . . ?
C24 N3 C25 119.5(3) . . ?
C25 N3 Fe1 114.7(2) . . ?
C7 N1 Fe1 124.9(3) . . ?
C7 N1 C8 119.1(3) . . ?
C8 N1 Fe1 115.7(2) . . ?
C2 O3 C17 117.5(4) . . ?
O2 C18 C19 118.7(4) . . ?
O2 C18 C23 123.3(4) . . ?
C23 C18 C19 118.0(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 C10 121.3(4) . . ?
O4 C19 C18 115.2(3) . . ?
O4 C19 C20 124.4(4) . . ?
C20 C19 C18 120.3(4) . . ?
N4 C27 H27A 109.0 . . ?
N4 C27 H27B 109.0 . . ?
N4 C27 C28 112.8(3) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 C33 118.7(4) . . ?
C33 C28 C27 119.9(4) . . ?
O1 C1 C6 123.1(4) . . ?
O1 C1 C2 117.8(4) . . ?
C6 C1 C2 119.1(4) . . ?
C18 C23 C24 122.7(3) . . ?
C18 C23 C22 119.9(4) . . ?
C22 C23 C24 117.4(4) . . ?
N3 C24 C23 126.8(4) . . ?
N3 C24 H24 116.6 . . ?
C23 C24 H24 116.6 . . ?
N5 C35 Se1 169.9(5) . . ?
N5 C35 Se2 172.5(5) . . ?
N1 C7 H7 116.6 . . ?
N1 C7 C6 126.7(4) . . ?
C6 C7 H7 116.6 . . ?
C1 C6 C7 122.2(4) . . ?
C1 C6 C5 119.8(5) . . ?
C5 C6 C7 117.9(5) . . ?
O3 C2 C1 116.2(4) . . ?
O3 C2 C3 125.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
N3 C25 H25A 110.1 . . ?
N3 C25 H25B 110.1 . . ?
N3 C25 C26 108.2(3) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
N2 C9 C8 109.0(4) . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
N1 C8 C9 108.0(3) . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C10 C11 116.4(3) . . ?
N2 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
N4 C26 C25 107.4(3) . . ?
N4 C26 H26A 110.2 . . ?
N4 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4A 119.8 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Fe1 O2 C18 C19 176.6(2) . . . . ?
Fe1 O2 C18 C23 -3.5(5) . . . . ?
Fe1 O1 C1 C6 -15.9(5) . . . . ?
Fe1 O1 C1 C2 163.6(3) . . . . ?
Fe1 N2 C9 C8 48.1(4) . . . . ?
Fe1 N2 C10 C11 171.0(3) . . . . ?
Fe1 N4 C27 C28 177.1(3) . . . . ?
Fe1 N4 C26 C25 53.0(4) . . . . ?
Fe1 N3 C24 C23 10.0(5) . . . . ?
Fe1 N3 C25 C26 25.7(4) . . . . ?
Fe1 N1 C7 C6 8.2(6) . . . . ?
Fe1 N1 C8 C9 31.2(5) . . . . ?
O2 C18 C19 O4 1.8(5) . . . . ?
O2 C18 C19 C20 -176.4(3) . . . . ?
O2 C18 C23 C24 -5.8(5) . . . . ?
O2 C18 C23 C22 176.3(3) . . . . ?
O1 C1 C6 C7 -2.4(6) . . . . ?
O1 C1 C6 C5 176.7(4) . . . . ?
O1 C1 C2 O3 4.9(5) . . . . ?
O1 C1 C2 C3 -176.1(4) . . . . ?
O4 C19 C20 C21 -179.3(4) . . . . ?
N2 C9 C8 N1 -53.1(5) . . . . ?
N4 C27 C28 C29 -113.7(4) . . . . ?
N4 C27 C28 C33 65.6(5) . . . . ?
N3 C25 C26 N4 -52.4(4) . . . . ?
N1 C7 C6 C1 5.1(6) . . . . ?
N1 C7 C6 C5 -173.9(4) . . . . ?
O3 C2 C3 C4 176.3(5) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C18 C23 C24 N3 1.5(6) . . . . ?
C18 C23 C22 C21 1.6(6) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C11 C16 C15 C14 -1.4(8) . . . . ?
C19 C18 C23 C24 174.1(3) . . . . ?
C19 C18 C23 C22 -3.9(5) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C27 N4 C26 C25 179.9(3) . . . . ?
C27 C28 C29 C30 179.0(4) . . . . ?
C27 C28 C33 C32 -179.3(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C28 C33 C32 C31 -0.4(8) . . . . ?
C1 C6 C5 C4 1.5(7) . . . . ?
C1 C2 C3 C4 -2.6(8) . . . . ?
C23 C18 C19 O4 -178.1(3) . . . . ?
C23 C18 C19 C20 3.7(5) . . . . ?
C23 C22 C21 C20 1.0(7) . . . . ?
C24 N3 C25 C26 -146.5(3) . . . . ?
C24 C23 C22 C21 -176.5(4) . . . . ?
C7 N1 C8 C9 -142.3(4) . . . . ?
C7 C6 C5 C4 -179.5(5) . . . . ?
C6 C1 C2 O3 -175.6(4) . . . . ?
C6 C1 C2 C3 3.4(6) . . . . ?
C6 C5 C4 C3 -0.6(9) . . . . ?
C2 C1 C6 C7 178.2(4) . . . . ?
C2 C1 C6 C5 -2.8(6) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C25 N3 C24 C23 -178.6(4) . . . . ?
C29 C28 C33 C32 0.0(7) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C22 C23 C24 N3 179.6(4) . . . . ?
C9 N2 C10 C11 52.1(5) . . . . ?
C8 N1 C7 C6 -179.0(4) . . . . ?
C10 N2 C9 C8 171.0(3) . . . . ?
C10 C11 C12 C13 -173.6(4) . . . . ?
C10 C11 C16 C15 174.2(5) . . . . ?
C12 C11 C10 N2 -115.5(4) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
C33 C32 C31 C30 1.0(8) . . . . ?
C26 N4 C27 C28 55.7(4) . . . . ?
C16 C11 C10 N2 70.6(5) . . . . ?
C16 C11 C12 C13 0.5(7) . . . . ?
C34 O4 C19 C18 -178.4(4) . . . . ?
C34 O4 C19 C20 -0.3(6) . . . . ?
C13 C14 C15 C16 2.0(9) . . . . ?
C15 C14 C13 C12 -1.4(8) . . . . ?
C17 O3 C2 C1 -178.7(4) . . . . ?
C17 O3 C2 C3 2.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2481103'
loop_
_audit_author_name
_audit_author_address
'Bijoy Dey'
;Tifr Hyderabad
India
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_audit_creation_date             2025-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 Fe2 N6 O6 Se2, C H4 O'
_chemical_formula_sum            'C39 H48 Fe2 N6 O7 Se2'
_chemical_formula_weight         982.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Se'
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'
Fe Fe 0.3463 0.8444 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0509(6)
_cell_length_b                   11.3802(6)
_cell_length_c                   19.4658(7)
_cell_angle_alpha                73.820(4)
_cell_angle_beta                 74.571(4)
_cell_angle_gamma                63.611(5)
_cell_volume                     2077.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13984
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      28.2020
_cell_measurement_theta_min      2.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.5
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.908
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50   30.00    --    7.10  32.00 -83.00   50
  2  ω    -63.00 -37.00   0.50   30.00    --    7.10 -32.00 117.00   52
  3  ω     51.00  77.00   0.50   30.00    --   -7.50  32.00 -83.00   52
  4  ω    -45.00  22.00   0.50   30.00    --   -7.50 -32.00 117.00  134
  5  ω     50.00  96.00   0.50   30.00    --    7.10  77.00 150.00   92
  6  ω     50.00  94.00   0.50   30.00    --    7.10  77.00-150.00   88
  7  ω     50.00  96.00   0.50   30.00    --    7.10  77.00-120.00   92
  8  ω     59.00  95.00   0.50   30.00    --    7.10  77.00 -90.00   72
  9  ω    -96.00  -4.00   0.50   30.00    --   -7.50 -38.00 -60.00  184
 10  ω      5.00  30.00   0.50   30.00    --   -7.50 -38.00 -60.00   50
 11  ω    -51.00  27.00   0.50   30.00    --   -7.50 -77.00 150.00  156
 12  ω    -54.00  35.00   0.50   30.00    --   -7.50 -82.00  60.00  178
 13  ω    -60.00  31.00   0.50   30.00    --   -7.50 -82.00 -30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185829000
_diffrn_orient_matrix_UB_12      -0.0552302000
_diffrn_orient_matrix_UB_13      0.0150323000
_diffrn_orient_matrix_UB_21      0.0686258000
_diffrn_orient_matrix_UB_22      -0.0416430000
_diffrn_orient_matrix_UB_23      0.0049718000
_diffrn_orient_matrix_UB_31      -0.0149390000
_diffrn_orient_matrix_UB_32      0.0151517000
_diffrn_orient_matrix_UB_33      0.0350608000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7067
_reflns_number_total             9608
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C27(H27A,H27B), C8(H8A,H8B), C28(H28A,H28B), C29(H29A,H29B),
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C7(H7), C5(H5A), C3(H3), C4(H4), C24(H24), C22(H22), C12(H12),
 C16(H16), C35(H35), C23(H23), C14(H14), C31(H31), C13(H13), C32(H32), C15(H15),
  C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C17(H17A,H17B,
 H17C), C39(H39A,H39B,H39C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_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
Se2 Se -0.03303(3) 0.94598(4) 0.61721(2) 0.05388(13) Uani 1 1 d . . . . .
Fe2 Fe 0.42238(4) 0.58693(4) 0.56104(2) 0.02833(12) Uani 1 1 d . . . . .
Fe1 Fe 0.45916(4) 0.41934(4) 0.96452(2) 0.02912(12) Uani 1 1 d . . . . .
Se1 Se 0.67931(5) 0.09963(4) 0.79820(2) 0.07059(16) Uani 1 1 d . . . . .
O4 O 0.4291(2) 0.59143(18) 0.45898(10) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.60069(19) 0.48739(19) 0.94916(10) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.5403(2) 0.6762(2) 0.55547(10) 0.0358(5) Uani 1 1 d . . . . .
O1 O 0.3300(2) 0.5725(2) 0.91328(11) 0.0383(5) Uani 1 1 d . . . . .
O6 O 0.6448(2) 0.8589(2) 0.51093(12) 0.0479(6) Uani 1 1 d . . . . .
O5 O 0.2375(2) 0.7807(2) 0.81458(12) 0.0488(6) Uani 1 1 d . . . . .
N1 N 0.3122(3) 0.3372(2) 0.99793(13) 0.0349(6) Uani 1 1 d . . . . .
N4 N 0.4285(2) 0.5296(2) 0.67341(12) 0.0334(5) Uani 1 1 d . . . . .
N6 N 0.2474(3) 0.7605(3) 0.57267(14) 0.0405(6) Uani 1 1 d . . . . .
N5 N 0.2744(3) 0.4879(2) 0.60059(13) 0.0350(5) Uani 1 1 d . . . . .
H5 H 0.328120 0.393199 0.593794 0.042 Uiso 1 1 calc R U . . .
N2 N 0.5616(3) 0.2374(2) 1.04299(13) 0.0361(6) Uani 1 1 d . . . . .
H2 H 0.604030 0.264709 1.071898 0.043 Uiso 1 1 calc R U . . .
N3 N 0.5478(3) 0.3161(3) 0.88045(14) 0.0431(6) Uani 1 1 d . . . . .
O7 O 0.5745(3) 0.7996(3) 0.39481(15) 0.0699(8) Uani 1 1 d . . . . .
H7A H 0.588279 0.803669 0.434323 0.105 Uiso 1 1 calc R U . . .
C1 C 0.2207(3) 0.5886(3) 0.89038(15) 0.0323(6) Uani 1 1 d . . . . .
C26 C 0.4728(3) 0.5756(3) 0.70966(16) 0.0380(7) Uani 1 1 d . . . . .
H26 H 0.463002 0.545052 0.760674 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5982(3) 0.2312(3) 0.84778(16) 0.0365(7) Uani 1 1 d . . . . .
C6 C 0.1557(3) 0.4983(3) 0.91677(15) 0.0350(7) Uani 1 1 d . . . . .
C20 C 0.5656(3) 0.7158(3) 0.60537(16) 0.0346(7) Uani 1 1 d . . . . .
C37 C 0.1373(3) 0.8343(3) 0.58954(16) 0.0356(7) Uani 1 1 d . . . . .
C7 C 0.2039(3) 0.3802(3) 0.97038(16) 0.0370(7) Uani 1 1 d . . . . .
H7 H 0.150068 0.328815 0.987066 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5364(3) 0.6698(3) 0.68039(16) 0.0396(7) Uani 1 1 d . . . . .
C2 C 0.1671(3) 0.7011(3) 0.83639(16) 0.0384(7) Uani 1 1 d . . . . .
C5 C 0.0409(3) 0.5226(4) 0.88796(18) 0.0472(8) Uani 1 1 d . . . . .
H5A H -0.003781 0.462801 0.905486 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6253(3) 0.8113(3) 0.58420(17) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.4473(4) 0.2073(3) 1.09347(16) 0.0423(7) Uani 1 1 d . . . . .
H9A H 0.397205 0.274403 1.125312 0.051 Uiso 1 1 calc R U . . .
H9B H 0.484390 0.118218 1.124448 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3615(3) 0.4392(3) 0.71205(16) 0.0400(7) Uani 1 1 d . . . . .
H27A H 0.336853 0.442953 0.764388 0.048 Uiso 1 1 calc R U . . .
H27B H 0.423745 0.346400 0.706376 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0547(3) 0.7206(4) 0.80940(18) 0.0484(8) Uani 1 1 d . . . . .
H3 H 0.019564 0.796023 0.772915 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0594(3) 0.4683(3) 0.59782(19) 0.0448(8) Uani 1 1 d . . . . .
C11 C 0.7557(4) 0.0104(3) 1.06600(17) 0.0473(8) Uani 1 1 d . . . . .
C8 C 0.3511(4) 0.2095(3) 1.05038(18) 0.0448(8) Uani 1 1 d . . . . .
H8A H 0.396730 0.133564 1.024294 0.054 Uiso 1 1 calc R U . . .
H8B H 0.268517 0.201717 1.083220 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2345(3) 0.4827(3) 0.68035(17) 0.0418(7) Uani 1 1 d . . . . .
H28A H 0.190554 0.418612 0.702300 0.050 Uiso 1 1 calc R U . . .
H28B H 0.168235 0.571780 0.690647 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1537(3) 0.5397(3) 0.56381(19) 0.0448(8) Uani 1 1 d . . . . .
H29A H 0.186082 0.530580 0.512256 0.054 Uiso 1 1 calc R U . . .
H29B H 0.101590 0.635973 0.565299 0.054 Uiso 1 1 calc R U . . .
C4 C -0.0070(3) 0.6310(4) 0.83517(19) 0.0523(9) Uani 1 1 d . . . . .
H4 H -0.083783 0.645008 0.815867 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3371(4) 0.6920(4) 0.41305(18) 0.0499(8) Uani 1 1 d . . . . .
H38A H 0.252689 0.742972 0.442752 0.075 Uiso 1 1 calc R U . . .
H38B H 0.315585 0.650220 0.382817 0.075 Uiso 1 1 calc R U . . .
H38C H 0.379776 0.752093 0.381937 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6723(4) 0.1217(3) 1.01234(18) 0.0474(8) Uani 1 1 d . . . . .
H10A H 0.735151 0.154312 0.973735 0.057 Uiso 1 1 calc R U . . .
H10B H 0.630793 0.084463 0.989303 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7385(3) 0.4295(4) 0.9153(2) 0.0512(9) Uani 1 1 d . . . . .
H19A H 0.794996 0.367640 0.951901 0.077 Uiso 1 1 calc R U . . .
H19B H 0.771852 0.499919 0.891010 0.077 Uiso 1 1 calc R U . . .
H19C H 0.744041 0.380802 0.879404 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6974(5) 0.9623(4) 0.4873(2) 0.0639(11) Uani 1 1 d . . . . .
H36A H 0.712186 0.984869 0.434209 0.096 Uiso 1 1 calc R U . . .
H36B H 0.784353 0.930149 0.504515 0.096 Uiso 1 1 calc R U . . .
H36C H 0.631161 1.041810 0.507205 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5715(4) 0.7121(4) 0.7308(2) 0.0610(11) Uani 1 1 d . . . . .
H24 H 0.551303 0.680112 0.781196 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2016(5) 0.8859(4) 0.7531(2) 0.0642(11) Uani 1 1 d . . . . .
H17A H 0.223623 0.847316 0.709959 0.096 Uiso 1 1 calc R U . . .
H17B H 0.253444 0.940737 0.745520 0.096 Uiso 1 1 calc R U . . .
H17C H 0.103333 0.941478 0.761926 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6613(4) 0.8484(4) 0.6345(2) 0.0620(11) Uani 1 1 d . . . . .
H22 H 0.705167 0.908796 0.618949 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7158(5) -0.0946(4) 1.1037(2) 0.0631(11) Uani 1 1 d . . . . .
H12 H 0.634288 -0.095078 1.096513 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8735(4) 0.0087(4) 1.0778(2) 0.0661(11) Uani 1 1 d . . . . .
H16 H 0.901842 0.079173 1.052909 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0828(4) 0.3543(4) 0.5765(3) 0.0678(12) Uani 1 1 d . . . . .
H35 H 0.152747 0.324864 0.536839 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6341(5) 0.7984(5) 0.7077(2) 0.0733(13) Uani 1 1 d . . . . .
H23 H 0.659510 0.824840 0.742009 0.088 Uiso 1 1 calc R U . . .
C14 C 0.9100(6) -0.1981(5) 1.1623(2) 0.0841(16) Uani 1 1 d . . . . .
H14 H 0.962744 -0.269647 1.195389 0.101 Uiso 1 1 calc R U . . .
C31 C -0.0482(4) 0.5116(5) 0.6525(2) 0.0708(12) Uani 1 1 d . . . . .
H31 H -0.071362 0.593669 0.666478 0.085 Uiso 1 1 calc R U . . .
C13 C 0.7949(7) -0.1970(4) 1.1512(2) 0.0845(16) Uani 1 1 d . . . . .
H13 H 0.767311 -0.267844 1.176486 0.101 Uiso 1 1 calc R U . . .
C32 C -0.1239(5) 0.4327(9) 0.6879(3) 0.103(2) Uani 1 1 d . . . . .
H32 H -0.196687 0.461546 0.726552 0.124 Uiso 1 1 calc R U . . .
C15 C 0.9529(5) -0.0974(6) 1.1267(3) 0.0823(15) Uani 1 1 d . . . . .
H15 H 1.034786 -0.099005 1.134781 0.099 Uiso 1 1 calc R U . . .
C33 C -0.0959(6) 0.3192(8) 0.6683(4) 0.105(2) Uani 1 1 d . . . . .
H33 H -0.146382 0.266426 0.693557 0.126 Uiso 1 1 calc R U . . .
C39 C 0.6358(6) 0.8728(5) 0.3370(3) 0.0836(14) Uani 1 1 d . . . . .
H39A H 0.613741 0.873891 0.291283 0.125 Uiso 1 1 calc R U . . .
H39B H 0.735389 0.830864 0.334967 0.125 Uiso 1 1 calc R U . . .
H39C H 0.600931 0.964577 0.344798 0.125 Uiso 1 1 calc R U . . .
C34 C 0.0033(6) 0.2805(5) 0.6132(4) 0.107(2) Uani 1 1 d . . . . .
H34 H 0.021139 0.200978 0.598190 0.129 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
Se2 C37 1.779(3) . ?
Fe2 O4 1.9553(18) . ?
Fe2 O4 2.0260(19) 2_666 ?
Fe2 O3 1.9449(19) . ?
Fe2 N4 2.112(2) . ?
Fe2 N6 2.077(3) . ?
Fe2 N5 2.241(2) . ?
Fe1 O2 2.0411(19) 2_667 ?
Fe1 O2 1.9581(19) . ?
Fe1 O1 1.910(2) . ?
Fe1 N1 2.093(2) . ?
Fe1 N2 2.231(2) . ?
Fe1 N3 2.052(3) . ?
Se1 C18 1.769(3) . ?
O4 C38 1.422(4) . ?
O2 C19 1.416(4) . ?
O3 C20 1.313(3) . ?
O1 C1 1.317(3) . ?
O6 C21 1.373(4) . ?
O6 C36 1.449(4) . ?
O5 C2 1.357(4) . ?
O5 C17 1.432(4) . ?
N1 C7 1.278(4) . ?
N1 C8 1.480(4) . ?
N4 C26 1.277(4) . ?
N4 C27 1.456(4) . ?
N6 C37 1.152(4) . ?
N5 H5 1.0000 . ?
N5 C28 1.489(4) . ?
N5 C29 1.488(4) . ?
N2 H2 1.0000 . ?
N2 C9 1.489(4) . ?
N2 C10 1.485(4) . ?
N3 C18 1.151(4) . ?
O7 H7A 0.8400 . ?
O7 C39 1.412(5) . ?
C1 C6 1.415(4) . ?
C1 C2 1.415(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.443(4) . ?
C6 C7 1.434(4) . ?
C6 C5 1.407(4) . ?
C20 C25 1.408(4) . ?
C20 C21 1.424(4) . ?
C7 H7 0.9500 . ?
C25 C24 1.406(5) . ?
C2 C3 1.381(5) . ?
C5 H5A 0.9500 . ?
C5 C4 1.364(5) . ?
C21 C22 1.371(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.507(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.507(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C30 C29 1.507(4) . ?
C30 C35 1.367(5) . ?
C30 C31 1.374(5) . ?
C11 C10 1.511(5) . ?
C11 C12 1.403(5) . ?
C11 C16 1.371(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C4 H4 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.355(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.413(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.404(7) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.341(8) . ?
C14 C15 1.373(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.413(8) . ?
C13 H13 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.328(9) . ?
C15 H15 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.324(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 H34 0.9500 . ?

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
O4 Fe2 O4 75.30(8) . 2_666 ?
O4 Fe2 N4 165.31(9) . . ?
O4 Fe2 N4 92.30(9) 2_666 . ?
O4 Fe2 N6 97.57(9) . . ?
O4 Fe2 N6 168.91(9) 2_666 . ?
O4 Fe2 N5 93.52(8) . . ?
O4 Fe2 N5 88.11(9) 2_666 . ?
O3 Fe2 O4 102.57(8) . . ?
O3 Fe2 O4 97.97(8) . 2_666 ?
O3 Fe2 N4 86.71(9) . . ?
O3 Fe2 N6 91.83(10) . . ?
O3 Fe2 N5 163.77(9) . . ?
N4 Fe2 N5 77.98(9) . . ?
N6 Fe2 N4 93.43(10) . . ?
N6 Fe2 N5 83.82(10) . . ?
O2 Fe1 O2 78.14(8) . 2_667 ?
O2 Fe1 N1 171.02(9) . . ?
O2 Fe1 N1 95.40(9) 2_667 . ?
O2 Fe1 N2 93.82(9) . . ?
O2 Fe1 N2 83.91(9) 2_667 . ?
O2 Fe1 N3 95.45(10) . . ?
O2 Fe1 N3 171.67(10) 2_667 . ?
O1 Fe1 O2 90.13(9) . 2_667 ?
O1 Fe1 O2 98.07(8) . . ?
O1 Fe1 N1 88.08(9) . . ?
O1 Fe1 N2 165.33(9) . . ?
O1 Fe1 N3 96.09(10) . . ?
N1 Fe1 N2 79.18(10) . . ?
N3 Fe1 N1 90.36(10) . . ?
N3 Fe1 N2 91.28(10) . . ?
Fe2 O4 Fe2 104.70(8) . 2_666 ?
C38 O4 Fe2 126.34(19) . . ?
C38 O4 Fe2 128.54(19) . 2_666 ?
Fe1 O2 Fe1 101.86(8) . 2_667 ?
C19 O2 Fe1 126.57(19) . . ?
C19 O2 Fe1 123.86(19) . 2_667 ?
C20 O3 Fe2 131.52(18) . . ?
C1 O1 Fe1 131.21(18) . . ?
C21 O6 C36 116.5(3) . . ?
C2 O5 C17 117.3(3) . . ?
C7 N1 Fe1 125.0(2) . . ?
C7 N1 C8 119.7(3) . . ?
C8 N1 Fe1 114.75(19) . . ?
C26 N4 Fe2 126.3(2) . . ?
C26 N4 C27 119.0(2) . . ?
C27 N4 Fe2 114.39(19) . . ?
C37 N6 Fe2 163.0(2) . . ?
Fe2 N5 H5 106.0 . . ?
C28 N5 Fe2 107.14(18) . . ?
C28 N5 H5 106.0 . . ?
C29 N5 Fe2 118.58(18) . . ?
C29 N5 H5 106.0 . . ?
C29 N5 C28 112.2(2) . . ?
Fe1 N2 H2 106.7 . . ?
C9 N2 Fe1 104.67(18) . . ?
C9 N2 H2 106.7 . . ?
C10 N2 Fe1 117.18(19) . . ?
C10 N2 H2 106.7 . . ?
C10 N2 C9 114.3(2) . . ?
C18 N3 Fe1 162.3(2) . . ?
C39 O7 H7A 109.5 . . ?
O1 C1 C6 123.1(3) . . ?
O1 C1 C2 118.1(3) . . ?
C2 C1 C6 118.8(3) . . ?
N4 C26 H26 116.9 . . ?
N4 C26 C25 126.1(3) . . ?
C25 C26 H26 116.9 . . ?
N3 C18 Se1 178.7(3) . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 118.1(3) . . ?
O3 C20 C25 123.8(3) . . ?
O3 C20 C21 119.6(3) . . ?
C25 C20 C21 116.6(3) . . ?
N6 C37 Se2 178.8(3) . . ?
N1 C7 C6 126.5(3) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C20 C25 C26 122.6(3) . . ?
C24 C25 C26 116.5(3) . . ?
C24 C25 C20 120.9(3) . . ?
O5 C2 C1 114.0(3) . . ?
O5 C2 C3 125.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5A 119.6 . . ?
O6 C21 C20 114.6(3) . . ?
C22 C21 O6 124.3(3) . . ?
C22 C21 C20 121.1(3) . . ?
N2 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
N2 C9 C8 109.5(2) . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N4 C27 H27A 110.2 . . ?
N4 C27 H27B 110.2 . . ?
N4 C27 C28 107.7(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C35 C30 C29 120.1(3) . . ?
C35 C30 C31 118.1(4) . . ?
C31 C30 C29 121.7(4) . . ?
C12 C11 C10 120.7(4) . . ?
C16 C11 C10 120.6(3) . . ?
C16 C11 C12 118.7(4) . . ?
N1 C8 C9 108.2(2) . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N5 C28 C27 108.5(2) . . ?
N5 C28 H28A 110.0 . . ?
N5 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N5 C29 C30 113.1(3) . . ?
N5 C29 H29A 109.0 . . ?
N5 C29 H29B 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C10 C11 115.5(3) . . ?
N2 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C34 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C34 H34 119.2 . . ?
C33 C34 C35 121.6(6) . . ?
C33 C34 H34 119.2 . . ?

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
Fe2 O3 C20 C25 17.4(4) . . . . ?
Fe2 O3 C20 C21 -162.2(2) . . . . ?
Fe2 N4 C26 C25 -4.5(5) . . . . ?
Fe2 N4 C27 C28 -38.6(3) . . . . ?
Fe2 N5 C28 C27 -43.9(3) . . . . ?
Fe2 N5 C29 C30 -177.4(2) . . . . ?
Fe1 O1 C1 C6 17.4(4) . . . . ?
Fe1 O1 C1 C2 -162.1(2) . . . . ?
Fe1 N1 C7 C6 -6.1(4) . . . . ?
Fe1 N1 C8 C9 28.4(3) . . . . ?
Fe1 N2 C9 C8 48.8(3) . . . . ?
Fe1 N2 C10 C11 169.6(2) . . . . ?
O3 C20 C25 C26 -1.3(5) . . . . ?
O3 C20 C25 C24 177.3(3) . . . . ?
O3 C20 C21 O6 3.2(4) . . . . ?
O3 C20 C21 C22 -175.7(3) . . . . ?
O1 C1 C6 C7 -0.7(5) . . . . ?
O1 C1 C6 C5 -178.8(3) . . . . ?
O1 C1 C2 O5 -0.1(4) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
O6 C21 C22 C23 178.1(4) . . . . ?
O5 C2 C3 C4 178.8(3) . . . . ?
N4 C26 C25 C20 -4.5(5) . . . . ?
N4 C26 C25 C24 176.9(4) . . . . ?
N4 C27 C28 N5 54.6(3) . . . . ?
N2 C9 C8 N1 -52.1(3) . . . . ?
C1 C6 C7 N1 -4.0(5) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C26 N4 C27 C28 135.2(3) . . . . ?
C26 C25 C24 C23 178.7(4) . . . . ?
C6 C1 C2 O5 -179.6(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C20 C25 C24 C23 0.1(6) . . . . ?
C20 C21 C22 C23 -3.2(6) . . . . ?
C7 N1 C8 C9 -159.8(3) . . . . ?
C7 C6 C5 C4 -177.9(3) . . . . ?
C25 C20 C21 O6 -176.5(3) . . . . ?
C25 C20 C21 C22 4.6(5) . . . . ?
C25 C24 C23 C22 1.5(8) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C5 C6 C7 N1 174.1(3) . . . . ?
C21 C20 C25 C26 178.4(3) . . . . ?
C21 C20 C25 C24 -3.1(5) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C9 N2 C10 C11 -67.4(4) . . . . ?
C27 N4 C26 C25 -177.4(3) . . . . ?
C30 C35 C34 C33 0.6(8) . . . . ?
C30 C31 C32 C33 -1.7(8) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C16 C15 C14 -0.3(6) . . . . ?
C8 N1 C7 C6 -177.1(3) . . . . ?
C28 N5 C29 C30 -51.6(4) . . . . ?
C29 N5 C28 C27 -175.8(3) . . . . ?
C29 C30 C35 C34 173.6(4) . . . . ?
C29 C30 C31 C32 -173.1(4) . . . . ?
C10 N2 C9 C8 -80.8(3) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C10 C11 C16 C15 -178.4(3) . . . . ?
C36 O6 C21 C20 176.3(3) . . . . ?
C36 O6 C21 C22 -4.9(5) . . . . ?
C17 O5 C2 C1 171.4(3) . . . . ?
C17 O5 C2 C3 -7.1(5) . . . . ?
C12 C11 C10 N2 89.4(4) . . . . ?
C12 C11 C16 C15 0.3(6) . . . . ?
C16 C11 C10 N2 -91.8(4) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C35 C30 C29 N5 -86.9(4) . . . . ?
C35 C30 C31 C32 4.4(6) . . . . ?
C31 C30 C29 N5 90.5(4) . . . . ?
C31 C30 C35 C34 -3.9(6) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C32 C33 C34 C35 2.2(9) . . . . ?
C15 C14 C13 C12 -0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.616
