# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2325867'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-08-14 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         ?
_chemical_formula_sum            'C54 H28 Fe2 N10 O22'
_chemical_formula_weight         1280.56

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'

_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                   16.017(3)
_cell_length_b                   14.142(3)
_cell_length_c                   26.803(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.347(9)
_cell_angle_gamma                90
_cell_volume                     6071(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71609
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5567
_reflns_number_gt                4490
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+5.6025P] 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         5567
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.35211(2) 0.59021(3) 0.41079(2) 0.05294(14) Uani 1 1 d . . . . .
O7 O 0.23138(11) 0.59064(13) 0.43548(7) 0.0603(5) Uani 1 1 d . . . . .
O9 O 0.33525(12) 0.70635(13) 0.36902(7) 0.0642(5) Uani 1 1 d . . . . .
O4 O 0.47471(11) 0.61586(16) 0.42049(7) 0.0673(5) Uani 1 1 d . . . . .
O3 O 0.79399(12) 0.60257(16) 0.35357(7) 0.0730(6) Uani 1 1 d . . . . .
O6 O 0.14647(11) 0.61150(15) 0.49979(8) 0.0720(5) Uani 1 1 d . . . . .
O5 O 0.57410(11) 0.66406(18) 0.47417(7) 0.0781(6) Uani 1 1 d . . . . .
O2 O 0.62796(14) 0.80858(16) 0.35767(8) 0.0804(6) Uani 1 1 d . . . . .
N4 N 0.36039(11) 0.63232(14) 0.48389(7) 0.0490(5) Uani 1 1 d . . . . .
O10 O 0.36393(13) 0.45110(15) 0.41854(8) 0.0733(5) Uani 1 1 d . . . . .
N2 N 0.68144(12) 0.64842(18) 0.39683(7) 0.0633(6) Uani 1 1 d . . . . .
H2 H 0.661251 0.664751 0.425215 0.076 Uiso 1 1 calc R U . . .
N5 N 0.31988(12) 0.53840(14) 0.34192(7) 0.0522(5) Uani 1 1 d . . . . .
N1 N 0.63171(12) 0.64885(17) 0.35410(7) 0.0569(5) Uani 1 1 d . . . . .
N3 N 0.90849(13) 0.62028(16) 0.52339(9) 0.0615(6) Uani 1 1 d . . . . .
H3 H 0.939950 0.621758 0.549492 0.074 Uiso 1 1 calc R U . . .
O1 O 0.62914(16) 0.48945(17) 0.35674(10) 0.0994(8) Uani 1 1 d . . . . .
C9 C 0.81003(14) 0.61977(16) 0.44102(9) 0.0469(5) Uani 1 1 d . . . . .
C26 C 0.29191(14) 0.63600(16) 0.51152(9) 0.0485(5) Uani 1 1 d . . . . .
C8 C 0.76118(15) 0.62213(18) 0.39284(9) 0.0525(6) Uani 1 1 d . . . . .
C4 C 0.52583(13) 0.64835(17) 0.27161(8) 0.0486(5) Uani 1 1 d . . . . .
C27 C 0.21555(15) 0.61090(18) 0.48127(10) 0.0542(6) Uani 1 1 d . . . . .
C22 C 0.43556(14) 0.65073(18) 0.50265(9) 0.0528(6) Uani 1 1 d . . . . .
O8 O 0.29103(18) 0.76572(17) 0.29672(10) 0.1023(8) Uani 1 1 d . . . . .
C5 C 0.55070(14) 0.73573(18) 0.29229(8) 0.0506(6) Uani 1 1 d . . . . .
C7 C 0.60600(15) 0.7368(2) 0.33707(9) 0.0562(6) Uani 1 1 d . . . . .
C23 C 0.44563(16) 0.6750(2) 0.55215(10) 0.0611(7) Uani 1 1 d . . . . .
H23 H 0.498186 0.687780 0.565457 0.073 Uiso 1 1 calc R U . . .
C13 C 0.77468(15) 0.62747(18) 0.48802(9) 0.0518(5) Uani 1 1 d . . . . .
H13 H 0.717137 0.632233 0.491688 0.062 Uiso 1 1 calc R U . . .
C21 C 0.50134(16) 0.6432(2) 0.46340(10) 0.0624(7) Uani 1 1 d . . . . .
C19 C 0.31524(17) 0.4453(2) 0.33614(11) 0.0636(7) Uani 1 1 d . . . . .
C24 C 0.37500(17) 0.6796(2) 0.58123(10) 0.0636(7) Uani 1 1 d . . . . .
H24 H 0.379876 0.695896 0.614730 0.076 Uiso 1 1 calc R U . . .
C11 C 0.94392(16) 0.6105(2) 0.47891(11) 0.0655(7) Uani 1 1 d . . . . .
H11 H 1.001516 0.603731 0.476491 0.079 Uiso 1 1 calc R U . . .
C25 C 0.29708(17) 0.66025(18) 0.56129(9) 0.0578(6) Uani 1 1 d . . . . .
H25 H 0.249456 0.663510 0.580891 0.069 Uiso 1 1 calc R U . . .
O11 O 0.35094(19) 0.30936(17) 0.38354(13) 0.1186(10) Uani 1 1 d . . . . .
C2 C 0.54981(16) 0.56142(19) 0.29234(10) 0.0580(6) Uani 1 1 d . . . . .
C15 C 0.29471(17) 0.59891(19) 0.30715(10) 0.0592(6) Uani 1 1 d . . . . .
C6 C 0.52573(17) 0.8188(2) 0.27143(10) 0.0637(7) Uani 1 1 d . . . . .
H6 H 0.542659 0.875817 0.285502 0.076 Uiso 1 1 calc R U . . .
C12 C 0.82672(15) 0.6279(2) 0.52902(10) 0.0576(6) Uani 1 1 d . . . . .
H12 H 0.804373 0.633521 0.560831 0.069 Uiso 1 1 calc R U . . .
C10 C 0.89554(15) 0.6103(2) 0.43693(10) 0.0600(6) Uani 1 1 d . . . . .
H10 H 0.919934 0.603791 0.405712 0.072 Uiso 1 1 calc R U . . .
C14 C 0.30685(18) 0.6992(2) 0.32433(11) 0.0656(7) Uani 1 1 d . . . . .
C1 C 0.60540(17) 0.5605(2) 0.33704(11) 0.0666(7) Uani 1 1 d . . . . .
C18 C 0.2835(2) 0.4077(3) 0.29284(14) 0.0871(10) Uani 1 1 d . . . . .
H18 H 0.280200 0.342581 0.288362 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3455(2) 0.3952(2) 0.38259(14) 0.0744(8) Uani 1 1 d . . . . .
C16 C 0.2619(2) 0.5656(3) 0.26264(11) 0.0844(10) Uani 1 1 d . . . . .
H16 H 0.243988 0.607054 0.237842 0.101 Uiso 1 1 calc R U . . .
C3 C 0.52509(19) 0.4782(2) 0.27145(13) 0.0768(9) Uani 1 1 d . . . . .
H3A H 0.541595 0.421175 0.285740 0.092 Uiso 1 1 calc R U . . .
C17 C 0.2566(3) 0.4690(3) 0.25620(14) 0.0985(12) Uani 1 1 d . . . . .
H17 H 0.234604 0.444868 0.226646 0.118 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
Fe1 O10 1.987(2) . ?
Fe1 O9 2.0051(18) . ?
Fe1 O4 2.0123(18) . ?
Fe1 O7 2.0477(18) . ?
Fe1 N5 2.049(2) . ?
Fe1 N4 2.051(2) . ?
O7 C27 1.287(3) . ?
O9 C14 1.283(3) . ?
O4 C21 1.284(3) . ?
O3 C8 1.211(3) . ?
O6 C27 1.216(3) . ?
O5 C21 1.235(3) . ?
O2 C7 1.206(3) . ?
N4 C22 1.328(3) . ?
N4 C26 1.328(3) . ?
O10 C20 1.279(4) . ?
N2 C8 1.335(3) . ?
N2 N1 1.391(3) . ?
N2 H2 0.8600 . ?
N5 C15 1.326(3) . ?
N5 C19 1.327(3) . ?
N1 C7 1.387(3) . ?
N1 C1 1.395(4) . ?
N3 C12 1.324(3) . ?
N3 C11 1.331(4) . ?
N3 H3 0.8600 . ?
O1 C1 1.196(3) . ?
C9 C10 1.381(3) . ?
C9 C13 1.389(3) . ?
C9 C8 1.506(3) . ?
C26 C25 1.380(3) . ?
C26 C27 1.506(3) . ?
C4 C2 1.402(3) . ?
C4 C5 1.411(3) . ?
C4 C4 1.420(4) 2_655 ?
C22 C23 1.379(4) . ?
C22 C21 1.497(4) . ?
O8 C14 1.222(3) . ?
C5 C6 1.360(4) . ?
C5 C7 1.487(3) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
C13 C12 1.375(3) . ?
C13 H13 0.9300 . ?
C19 C18 1.372(4) . ?
C19 C20 1.510(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C11 C10 1.362(4) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
O11 C20 1.218(4) . ?
C2 C3 1.362(4) . ?
C2 C1 1.488(4) . ?
C15 C16 1.383(4) . ?
C15 C14 1.504(4) . ?
C6 C6 1.410(5) 2_655 ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C18 C17 1.377(5) . ?
C18 H18 0.9300 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9300 . ?
C3 C3 1.399(6) 2_655 ?
C3 H3A 0.9300 . ?
C17 H17 0.9300 . ?

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
O10 Fe1 O9 151.86(8) . . ?
O10 Fe1 O4 94.17(9) . . ?
O9 Fe1 O4 93.01(8) . . ?
O10 Fe1 O7 93.36(8) . . ?
O9 Fe1 O7 93.08(8) . . ?
O4 Fe1 O7 151.70(8) . . ?
O10 Fe1 N5 76.32(9) . . ?
O9 Fe1 N5 75.97(8) . . ?
O4 Fe1 N5 114.91(8) . . ?
O7 Fe1 N5 93.38(8) . . ?
O10 Fe1 N4 100.48(8) . . ?
O9 Fe1 N4 107.65(8) . . ?
O4 Fe1 N4 76.52(7) . . ?
O7 Fe1 N4 75.29(7) . . ?
N5 Fe1 N4 168.14(8) . . ?
C27 O7 Fe1 120.05(15) . . ?
C14 O9 Fe1 120.19(17) . . ?
C21 O4 Fe1 119.25(16) . . ?
C22 N4 C26 122.1(2) . . ?
C22 N4 Fe1 118.15(16) . . ?
C26 N4 Fe1 119.68(16) . . ?
C20 O10 Fe1 120.76(19) . . ?
C8 N2 N1 118.6(2) . . ?
C8 N2 H2 120.7 . . ?
N1 N2 H2 120.7 . . ?
C15 N5 C19 122.8(2) . . ?
C15 N5 Fe1 118.44(18) . . ?
C19 N5 Fe1 118.25(18) . . ?
C7 N1 N2 116.2(2) . . ?
C7 N1 C1 127.4(2) . . ?
N2 N1 C1 115.9(2) . . ?
C12 N3 C11 122.6(2) . . ?
C12 N3 H3 118.7 . . ?
C11 N3 H3 118.7 . . ?
C10 C9 C13 119.3(2) . . ?
C10 C9 C8 116.4(2) . . ?
C13 C9 C8 124.3(2) . . ?
N4 C26 C25 120.3(2) . . ?
N4 C26 C27 111.2(2) . . ?
C25 C26 C27 128.6(2) . . ?
O3 C8 N2 123.6(2) . . ?
O3 C8 C9 120.9(2) . . ?
N2 C8 C9 115.5(2) . . ?
C2 C4 C5 122.4(2) . . ?
C2 C4 C4 118.72(14) . 2_655 ?
C5 C4 C4 118.84(13) . 2_655 ?
O6 C27 O7 125.2(2) . . ?
O6 C27 C26 121.1(2) . . ?
O7 C27 C26 113.7(2) . . ?
N4 C22 C23 120.9(2) . . ?
N4 C22 C21 111.1(2) . . ?
C23 C22 C21 128.0(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 C7 119.7(2) . . ?
C4 C5 C7 119.5(2) . . ?
O2 C7 N1 121.2(2) . . ?
O2 C7 C5 123.3(2) . . ?
N1 C7 C5 115.5(2) . . ?
C22 C23 C24 117.6(2) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C12 C13 C9 118.5(2) . . ?
C12 C13 H13 120.8 . . ?
C9 C13 H13 120.8 . . ?
O5 C21 O4 126.1(2) . . ?
O5 C21 C22 119.1(2) . . ?
O4 C21 C22 114.8(2) . . ?
N5 C19 C18 120.3(3) . . ?
N5 C19 C20 110.6(3) . . ?
C18 C19 C20 129.1(3) . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N3 C11 C10 119.8(2) . . ?
N3 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C3 C2 C4 121.1(2) . . ?
C3 C2 C1 119.6(2) . . ?
C4 C2 C1 119.2(2) . . ?
N5 C15 C16 119.9(3) . . ?
N5 C15 C14 110.8(2) . . ?
C16 C15 C14 129.3(3) . . ?
C5 C6 C6 120.26(14) . 2_655 ?
C5 C6 H6 119.9 . . ?
C6 C6 H6 119.9 2_655 . ?
N3 C12 C13 120.2(2) . . ?
N3 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O8 C14 O9 125.2(3) . . ?
O8 C14 C15 121.0(3) . . ?
O9 C14 C15 113.9(2) . . ?
O1 C1 N1 120.9(3) . . ?
O1 C1 C2 123.4(3) . . ?
N1 C1 C2 115.7(2) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
O11 C20 O10 125.7(3) . . ?
O11 C20 C19 120.5(3) . . ?
O10 C20 C19 113.7(3) . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C2 C3 C3 120.14(16) . 2_655 ?
C2 C3 H3A 119.9 . . ?
C3 C3 H3A 119.9 2_655 . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?

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
C8 N2 N1 C7 -111.9(3) . . . . ?
C8 N2 N1 C1 75.5(3) . . . . ?
C22 N4 C26 C25 0.5(4) . . . . ?
Fe1 N4 C26 C25 177.19(18) . . . . ?
C22 N4 C26 C27 -179.3(2) . . . . ?
Fe1 N4 C26 C27 -2.6(3) . . . . ?
N1 N2 C8 O3 3.5(4) . . . . ?
N1 N2 C8 C9 -177.7(2) . . . . ?
C10 C9 C8 O3 10.6(4) . . . . ?
C13 C9 C8 O3 -170.1(3) . . . . ?
C10 C9 C8 N2 -168.3(2) . . . . ?
C13 C9 C8 N2 11.0(4) . . . . ?
Fe1 O7 C27 O6 -178.6(2) . . . . ?
Fe1 O7 C27 C26 2.0(3) . . . . ?
N4 C26 C27 O6 -179.0(2) . . . . ?
C25 C26 C27 O6 1.2(4) . . . . ?
N4 C26 C27 O7 0.4(3) . . . . ?
C25 C26 C27 O7 -179.4(2) . . . . ?
C26 N4 C22 C23 -0.2(4) . . . . ?
Fe1 N4 C22 C23 -176.9(2) . . . . ?
C26 N4 C22 C21 -179.0(2) . . . . ?
Fe1 N4 C22 C21 4.3(3) . . . . ?
C2 C4 C5 C6 -179.5(3) . . . . ?
C4 C4 C5 C6 0.1(4) 2_655 . . . ?
C2 C4 C5 C7 1.4(4) . . . . ?
C4 C4 C5 C7 -179.0(3) 2_655 . . . ?
N2 N1 C7 O2 2.1(4) . . . . ?
C1 N1 C7 O2 173.6(3) . . . . ?
N2 N1 C7 C5 -178.2(2) . . . . ?
C1 N1 C7 C5 -6.6(4) . . . . ?
C6 C5 C7 O2 3.0(4) . . . . ?
C4 C5 C7 O2 -177.8(3) . . . . ?
C6 C5 C7 N1 -176.7(2) . . . . ?
C4 C5 C7 N1 2.4(3) . . . . ?
N4 C22 C23 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 178.4(3) . . . . ?
C10 C9 C13 C12 1.7(4) . . . . ?
C8 C9 C13 C12 -177.5(2) . . . . ?
Fe1 O4 C21 O5 -177.7(2) . . . . ?
Fe1 O4 C21 C22 1.4(3) . . . . ?
N4 C22 C21 O5 175.5(3) . . . . ?
C23 C22 C21 O5 -3.2(4) . . . . ?
N4 C22 C21 O4 -3.6(3) . . . . ?
C23 C22 C21 O4 177.7(3) . . . . ?
C15 N5 C19 C18 0.1(4) . . . . ?
Fe1 N5 C19 C18 171.5(2) . . . . ?
C15 N5 C19 C20 -177.9(2) . . . . ?
Fe1 N5 C19 C20 -6.5(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C12 N3 C11 C10 1.6(4) . . . . ?
N4 C26 C25 C24 -0.5(4) . . . . ?
C27 C26 C25 C24 179.3(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C5 C4 C2 C3 -179.8(3) . . . . ?
C4 C4 C2 C3 0.7(4) 2_655 . . . ?
C5 C4 C2 C1 -1.7(4) . . . . ?
C4 C4 C2 C1 178.8(3) 2_655 . . . ?
C19 N5 C15 C16 0.1(4) . . . . ?
Fe1 N5 C15 C16 -171.3(2) . . . . ?
C19 N5 C15 C14 179.5(2) . . . . ?
Fe1 N5 C15 C14 8.1(3) . . . . ?
C4 C5 C6 C6 0.0(5) . . . 2_655 ?
C7 C5 C6 C6 179.1(3) . . . 2_655 ?
C11 N3 C12 C13 -1.1(4) . . . . ?
C9 C13 C12 N3 -0.6(4) . . . . ?
N3 C11 C10 C9 -0.4(4) . . . . ?
C13 C9 C10 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 178.0(2) . . . . ?
Fe1 O9 C14 O8 176.7(2) . . . . ?
Fe1 O9 C14 C15 -4.0(3) . . . . ?
N5 C15 C14 O8 176.6(3) . . . . ?
C16 C15 C14 O8 -4.0(5) . . . . ?
N5 C15 C14 O9 -2.7(3) . . . . ?
C16 C15 C14 O9 176.6(3) . . . . ?
C7 N1 C1 O1 -176.0(3) . . . . ?
N2 N1 C1 O1 -4.4(4) . . . . ?
C7 N1 C1 C2 6.4(4) . . . . ?
N2 N1 C1 C2 178.0(2) . . . . ?
C3 C2 C1 O1 -1.4(5) . . . . ?
C4 C2 C1 O1 -179.5(3) . . . . ?
C3 C2 C1 N1 176.2(3) . . . . ?
C4 C2 C1 N1 -1.9(4) . . . . ?
N5 C19 C18 C17 -0.3(5) . . . . ?
C20 C19 C18 C17 177.3(3) . . . . ?
Fe1 O10 C20 O11 179.6(3) . . . . ?
Fe1 O10 C20 C19 0.0(3) . . . . ?
N5 C19 C20 O11 -175.4(3) . . . . ?
C18 C19 C20 O11 6.8(5) . . . . ?
N5 C19 C20 O10 4.2(4) . . . . ?
C18 C19 C20 O10 -173.5(3) . . . . ?
N5 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 C17 -179.3(3) . . . . ?
C4 C2 C3 C3 0.0(6) . . . 2_655 ?
C1 C2 C3 C3 -178.1(4) . . . 2_655 ?
C19 C18 C17 C16 0.4(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.048




# start Validation Reply Form
_vrf_PLAT609_complex2            
;
PROBLEM: SQUEEZE or MASK Info missing, given ABIN Record! Check 
RESPONSE: A solvent mask was calculated and 356 electrons were 
found in a volume of 1240\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
9[H2O] per Unit 
which account for 360 electrons 
per unit cell.This is further confirmed by TG.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2325870'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-08-14 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         'C14 H6 Fe N2 O8, C18 H12 N3 O3, H2 O'
_chemical_formula_sum            'C32 H20 Fe N5 O12'
_chemical_formula_weight         722.38

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.808(6)
_cell_length_b                   14.712(11)
_cell_length_c                   14.844(12)
_cell_angle_alpha                117.038(16)
_cell_angle_beta                 92.27(2)
_cell_angle_gamma                98.607(15)
_cell_volume                     1490(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35011
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_full        25.204
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5296
_reflns_number_gt                4756
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_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)+(0.0629P)²+0.6209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.39254(4) 0.73823(2) -0.01743(2) 0.03272(11) Uani 1 1 d . . . . .
O10 O 0.20684(18) 0.61034(11) -0.08186(12) 0.0389(3) Uani 1 1 d . . . . .
O6 O 0.3637(2) 0.77466(12) -0.13264(12) 0.0468(4) Uani 1 1 d . . . . .
O9 O 0.6460(2) 0.80714(11) 0.02436(13) 0.0452(4) Uani 1 1 d . . . . .
O5 O 0.3613(2) 0.76457(12) 0.12745(12) 0.0445(4) Uani 1 1 d . . . . .
O11 O 0.1388(2) 0.43701(13) -0.15405(13) 0.0496(4) Uani 1 1 d . . . . .
N4 N 0.3072(2) 0.87797(12) 0.04836(13) 0.0312(4) Uani 1 1 d . . . . .
N5 N 0.5272(2) 0.61638(12) -0.06460(12) 0.0286(3) Uani 1 1 d . . . . .
O12 O 0.0935(2) 0.72516(14) 0.31465(13) 0.0541(4) Uani 1 1 d G . . . .
H12A H 0.152079 0.769280 0.300154 0.081 Uiso 1 1 d G U . . .
H12B H 0.035799 0.679443 0.258337 0.081 Uiso 1 1 d G U . . .
O7 O 0.2991(3) 0.89124(15) -0.17966(14) 0.0623(5) Uani 1 1 d . . . . .
O3 O 0.6116(3) 0.84164(15) 0.51457(15) 0.0615(5) Uani 1 1 d . . . . .
O4 O 0.2969(3) 0.87317(14) 0.27983(13) 0.0657(5) Uani 1 1 d . . . . .
N1 N 0.8111(3) 0.69247(15) 0.46820(15) 0.0421(4) Uani 1 1 d . . . . .
O2 O 0.9743(3) 0.81065(15) 0.61568(17) 0.0700(6) Uani 1 1 d . . . . .
N3 N 0.7435(3) 1.02223(17) 0.31130(19) 0.0517(6) Uani 1 1 d . . . . .
C31 C 0.4375(2) 0.51986(14) -0.10735(14) 0.0276(4) Uani 1 1 d . . . . .
O8 O 0.9228(2) 0.78916(15) 0.03220(19) 0.0762(7) Uani 1 1 d . . . . .
N2 N 0.8286(3) 0.76589(18) 0.43323(19) 0.0560(6) Uani 1 1 d . . . . .
C20 C 0.2847(3) 0.91898(16) 0.14606(16) 0.0369(5) Uani 1 1 d . . . . .
C24 C 0.2800(3) 0.92355(16) -0.00890(17) 0.0357(5) Uani 1 1 d . . . . .
C27 C 0.6998(3) 0.63764(16) -0.04426(16) 0.0333(4) Uani 1 1 d . . . . .
C32 C 0.2436(3) 0.51845(16) -0.11772(15) 0.0326(4) Uani 1 1 d . . . . .
C19 C 0.3162(3) 0.84868(17) 0.19041(17) 0.0420(5) Uani 1 1 d . . . . .
O1 O 0.6247(3) 0.5839(2) 0.32676(15) 0.0857(7) Uani 1 1 d . . . . .
C12 C 0.7851(3) 0.54116(17) 0.53269(16) 0.0361(5) Uani 1 1 d . . . . .
C25 C 0.3167(3) 0.86027(18) -0.11657(18) 0.0418(5) Uani 1 1 d . . . . .
C28 C 0.7933(3) 0.55914(17) -0.06738(17) 0.0391(5) Uani 1 1 d . . . . .
H28 H 0.914130 0.573745 -0.052581 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8801(3) 0.64134(18) 0.59681(17) 0.0386(5) Uani 1 1 d . . . . .
C29 C 0.7016(3) 0.45757(16) -0.11344(16) 0.0368(5) Uani 1 1 d . . . . .
H29 H 0.761589 0.402976 -0.130855 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5221(3) 0.43696(15) -0.13360(15) 0.0328(4) Uani 1 1 d . . . . .
H30 H 0.459776 0.369088 -0.164032 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7673(3) 0.75321(18) 0.00771(19) 0.0441(5) Uani 1 1 d . . . . .
C14 C 0.7408(3) 0.90132(17) 0.40448(18) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.8961(3) 0.72257(18) 0.56504(18) 0.0415(5) Uani 1 1 d . . . . .
C2 C 0.6984(3) 0.51582(17) 0.43671(17) 0.0418(5) Uani 1 1 d . . . . .
C13 C 0.7205(3) 0.83326(18) 0.45667(18) 0.0441(5) Uani 1 1 d . . . . .
C1 C 0.7034(3) 0.5955(2) 0.40335(17) 0.0479(6) Uani 1 1 d . . . . .
C21 C 0.2340(3) 1.01461(18) 0.1936(2) 0.0536(6) Uani 1 1 d . . . . .
H21 H 0.219323 1.044820 0.262351 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7741(3) 0.4646(2) 0.5666(2) 0.0517(6) Uani 1 1 d . . . . .
C23 C 0.2270(3) 1.01825(19) 0.0335(2) 0.0523(6) Uani 1 1 d . . . . .
H23 H 0.205894 1.050863 -0.005650 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7824(4) 0.86550(19) 0.30603(19) 0.0510(6) Uani 1 1 d . . . . .
H18 H 0.809241 0.799602 0.271094 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7064(4) 1.00015(19) 0.4555(2) 0.0539(6) Uani 1 1 d . . . . .
H15 H 0.682018 1.026219 0.522586 0.065 Uiso 1 1 calc R U . . .
C9 C 0.9630(3) 0.6639(2) 0.6899(2) 0.0588(7) Uani 1 1 d . . . . .
H9 H 1.028731 0.729900 0.730817 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7837(4) 0.9285(2) 0.26045(19) 0.0536(6) Uani 1 1 d . . . . .
H17 H 0.812408 0.905767 0.194413 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7084(4) 1.0595(2) 0.4067(2) 0.0617(7) Uani 1 1 d . . . . .
H16 H 0.685045 1.126389 0.440555 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2060(4) 1.0633(2) 0.1359(2) 0.0636(8) Uani 1 1 d . . . . .
H22 H 0.172347 1.127650 0.166249 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8591(4) 0.4933(3) 0.6640(3) 0.0717(9) Uani 1 1 d . . . . .
H7 H 0.852109 0.444296 0.687578 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6093(4) 0.4161(2) 0.3749(2) 0.0652(8) Uani 1 1 d . . . . .
H3A H 0.554336 0.398370 0.310884 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6023(4) 0.3408(2) 0.4098(3) 0.0773(10) Uani 1 1 d . . . . .
H4 H 0.542967 0.273347 0.367869 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6800(4) 0.3649(2) 0.5025(3) 0.0702(9) Uani 1 1 d . . . . .
H5 H 0.670746 0.314405 0.524202 0.084 Uiso 1 1 calc R U . . .
C8 C 0.9501(4) 0.5900(3) 0.7236(3) 0.0776(10) Uani 1 1 d . . . . .
H8 H 1.004397 0.607076 0.787626 0.093 Uiso 1 1 calc R U . . .
H3 H 0.746(4) 1.058(2) 0.283(2) 0.063(9) Uiso 1 1 d . . . . .
H2 H 0.907(4) 0.761(2) 0.393(2) 0.053(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O10 1.9987(19) . ?
Fe1 O9 2.015(2) . ?
Fe1 O6 2.025(2) . ?
Fe1 O5 2.037(2) . ?
Fe1 N4 2.064(2) . ?
Fe1 N5 2.071(2) . ?
O10 C32 1.291(3) . ?
O6 C25 1.285(3) . ?
O9 C26 1.286(3) . ?
O5 C19 1.278(3) . ?
O11 C32 1.217(3) . ?
N4 C20 1.325(3) . ?
N4 C24 1.328(3) . ?
N5 C31 1.326(3) . ?
N5 C27 1.327(3) . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8499 . ?
O7 C25 1.225(3) . ?
O3 C13 1.212(3) . ?
O4 C19 1.229(3) . ?
N1 N2 1.388(3) . ?
N1 C11 1.400(3) . ?
N1 C1 1.413(3) . ?
O2 C11 1.207(3) . ?
N3 C16 1.323(4) . ?
N3 C17 1.331(4) . ?
N3 H3 0.80(3) . ?
C31 C30 1.380(3) . ?
C31 C32 1.511(3) . ?
O8 C26 1.218(3) . ?
N2 C13 1.333(3) . ?
N2 H2 0.86(3) . ?
C20 C21 1.386(3) . ?
C20 C19 1.499(3) . ?
C24 C23 1.380(3) . ?
C24 C25 1.505(3) . ?
C27 C28 1.377(3) . ?
C27 C26 1.507(3) . ?
O1 C1 1.199(3) . ?
C12 C10 1.404(3) . ?
C12 C2 1.411(3) . ?
C12 C6 1.421(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C10 C9 1.373(3) . ?
C10 C11 1.462(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C14 C15 1.375(4) . ?
C14 C18 1.381(4) . ?
C14 C13 1.515(3) . ?
C2 C3 1.378(4) . ?
C2 C1 1.462(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9300 . ?
C6 C5 1.396(4) . ?
C6 C7 1.412(4) . ?
C23 C22 1.383(4) . ?
C23 H23 0.9300 . ?
C18 C17 1.373(3) . ?
C18 H18 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C9 C8 1.382(4) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C7 C8 1.347(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.415(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.346(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?

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
O10 Fe1 O9 150.68(6) . . ?
O10 Fe1 O6 94.68(8) . . ?
O9 Fe1 O6 94.36(8) . . ?
O10 Fe1 O5 94.14(7) . . ?
O9 Fe1 O5 91.36(8) . . ?
O6 Fe1 O5 150.87(7) . . ?
O10 Fe1 N4 116.14(8) . . ?
O9 Fe1 N4 93.12(8) . . ?
O6 Fe1 N4 75.76(8) . . ?
O5 Fe1 N4 75.43(7) . . ?
O10 Fe1 N5 75.35(9) . . ?
O9 Fe1 N5 75.33(8) . . ?
O6 Fe1 N5 108.09(7) . . ?
O5 Fe1 N5 100.99(7) . . ?
N4 Fe1 N5 167.94(6) . . ?
C32 O10 Fe1 121.82(13) . . ?
C25 O6 Fe1 120.48(15) . . ?
C26 O9 Fe1 121.21(15) . . ?
C19 O5 Fe1 120.10(14) . . ?
C20 N4 C24 122.94(19) . . ?
C20 N4 Fe1 118.62(14) . . ?
C24 N4 Fe1 118.42(15) . . ?
C31 N5 C27 122.02(17) . . ?
C31 N5 Fe1 118.91(14) . . ?
C27 N5 Fe1 118.88(14) . . ?
H12A O12 H12B 104.5 . . ?
N2 N1 C11 117.2(2) . . ?
N2 N1 C1 116.2(2) . . ?
C11 N1 C1 126.49(18) . . ?
C16 N3 C17 122.4(2) . . ?
C16 N3 H3 120(2) . . ?
C17 N3 H3 118(2) . . ?
N5 C31 C30 120.60(18) . . ?
N5 C31 C32 110.93(17) . . ?
C30 C31 C32 128.45(18) . . ?
C13 N2 N1 120.3(2) . . ?
C13 N2 H2 124.3(18) . . ?
N1 N2 H2 115.2(18) . . ?
N4 C20 C21 120.1(2) . . ?
N4 C20 C19 111.58(18) . . ?
C21 C20 C19 128.3(2) . . ?
N4 C24 C23 119.8(2) . . ?
N4 C24 C25 111.68(19) . . ?
C23 C24 C25 128.5(2) . . ?
N5 C27 C28 120.76(19) . . ?
N5 C27 C26 111.00(18) . . ?
C28 C27 C26 128.2(2) . . ?
O11 C32 O10 126.1(2) . . ?
O11 C32 C31 120.97(19) . . ?
O10 C32 C31 112.92(16) . . ?
O4 C19 O5 125.4(2) . . ?
O4 C19 C20 120.5(2) . . ?
O5 C19 C20 114.10(19) . . ?
C10 C12 C2 121.46(19) . . ?
C10 C12 C6 118.9(2) . . ?
C2 C12 C6 119.7(2) . . ?
O7 C25 O6 126.1(2) . . ?
O7 C25 C24 120.3(2) . . ?
O6 C25 C24 113.60(18) . . ?
C27 C28 C29 118.0(2) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C9 C10 C12 120.2(2) . . ?
C9 C10 C11 118.9(2) . . ?
C12 C10 C11 120.9(2) . . ?
C30 C29 C28 120.49(19) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 118.17(18) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
O8 C26 O9 125.0(2) . . ?
O8 C26 C27 121.5(2) . . ?
O9 C26 C27 113.52(19) . . ?
C15 C14 C18 119.3(2) . . ?
C15 C14 C13 118.3(2) . . ?
C18 C14 C13 122.3(2) . . ?
O2 C11 N1 119.7(2) . . ?
O2 C11 C10 125.1(2) . . ?
N1 C11 C10 115.2(2) . . ?
C3 C2 C12 119.8(2) . . ?
C3 C2 C1 120.3(2) . . ?
C12 C2 C1 119.8(2) . . ?
O3 C13 N2 124.5(2) . . ?
O3 C13 C14 120.5(2) . . ?
N2 C13 C14 115.0(2) . . ?
O1 C1 N1 119.3(2) . . ?
O1 C1 C2 125.0(3) . . ?
N1 C1 C2 115.7(2) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C5 C6 C7 123.1(3) . . ?
C5 C6 C12 118.7(3) . . ?
C7 C6 C12 118.1(3) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C17 C18 C14 119.1(2) . . ?
C17 C18 H18 120.4 . . ?
C14 C18 H18 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N3 C17 C18 119.6(3) . . ?
N3 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N3 C16 C15 120.1(3) . . ?
N3 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?

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
C27 N5 C31 C30 -0.8(3) . . . . ?
Fe1 N5 C31 C30 -175.68(14) . . . . ?
C27 N5 C31 C32 177.60(17) . . . . ?
Fe1 N5 C31 C32 2.7(2) . . . . ?
C11 N1 N2 C13 -86.5(3) . . . . ?
C1 N1 N2 C13 91.4(3) . . . . ?
C24 N4 C20 C21 -1.3(3) . . . . ?
Fe1 N4 C20 C21 177.54(17) . . . . ?
C24 N4 C20 C19 177.20(17) . . . . ?
Fe1 N4 C20 C19 -3.9(2) . . . . ?
C20 N4 C24 C23 0.4(3) . . . . ?
Fe1 N4 C24 C23 -178.46(16) . . . . ?
C20 N4 C24 C25 179.61(17) . . . . ?
Fe1 N4 C24 C25 0.7(2) . . . . ?
C31 N5 C27 C28 0.2(3) . . . . ?
Fe1 N5 C27 C28 175.09(16) . . . . ?
C31 N5 C27 C26 -177.82(18) . . . . ?
Fe1 N5 C27 C26 -2.9(2) . . . . ?
Fe1 O10 C32 O11 176.66(17) . . . . ?
Fe1 O10 C32 C31 -1.3(2) . . . . ?
N5 C31 C32 O11 -179.01(18) . . . . ?
C30 C31 C32 O11 -0.8(3) . . . . ?
N5 C31 C32 O10 -1.0(2) . . . . ?
C30 C31 C32 O10 177.25(19) . . . . ?
Fe1 O5 C19 O4 -178.55(19) . . . . ?
Fe1 O5 C19 C20 2.1(3) . . . . ?
N4 C20 C19 O4 -178.2(2) . . . . ?
C21 C20 C19 O4 0.2(4) . . . . ?
N4 C20 C19 O5 1.2(3) . . . . ?
C21 C20 C19 O5 179.6(2) . . . . ?
Fe1 O6 C25 O7 178.23(19) . . . . ?
Fe1 O6 C25 C24 -2.5(2) . . . . ?
N4 C24 C25 O7 -179.6(2) . . . . ?
C23 C24 C25 O7 -0.5(4) . . . . ?
N4 C24 C25 O6 1.1(3) . . . . ?
C23 C24 C25 O6 -179.8(2) . . . . ?
N5 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C29 178.3(2) . . . . ?
C2 C12 C10 C9 179.9(2) . . . . ?
C6 C12 C10 C9 1.0(3) . . . . ?
C2 C12 C10 C11 -1.6(3) . . . . ?
C6 C12 C10 C11 179.6(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
N5 C31 C30 C29 0.5(3) . . . . ?
C32 C31 C30 C29 -177.61(18) . . . . ?
Fe1 O9 C26 O8 -178.7(2) . . . . ?
Fe1 O9 C26 C27 -0.1(3) . . . . ?
N5 C27 C26 O8 -179.4(2) . . . . ?
C28 C27 C26 O8 2.8(4) . . . . ?
N5 C27 C26 O9 1.9(3) . . . . ?
C28 C27 C26 O9 -175.9(2) . . . . ?
N2 N1 C11 O2 3.0(3) . . . . ?
C1 N1 C11 O2 -174.6(2) . . . . ?
N2 N1 C11 C10 -177.49(19) . . . . ?
C1 N1 C11 C10 4.9(3) . . . . ?
C9 C10 C11 O2 -1.9(4) . . . . ?
C12 C10 C11 O2 179.5(2) . . . . ?
C9 C10 C11 N1 178.6(2) . . . . ?
C12 C10 C11 N1 0.0(3) . . . . ?
C10 C12 C2 C3 178.7(2) . . . . ?
C6 C12 C2 C3 -2.5(3) . . . . ?
C10 C12 C2 C1 -1.3(3) . . . . ?
C6 C12 C2 C1 177.5(2) . . . . ?
N1 N2 C13 O3 6.0(4) . . . . ?
N1 N2 C13 C14 -173.6(2) . . . . ?
C15 C14 C13 O3 32.0(4) . . . . ?
C18 C14 C13 O3 -144.2(3) . . . . ?
C15 C14 C13 N2 -148.4(3) . . . . ?
C18 C14 C13 N2 35.5(3) . . . . ?
N2 N1 C1 O1 -5.1(3) . . . . ?
C11 N1 C1 O1 172.5(2) . . . . ?
N2 N1 C1 C2 174.76(19) . . . . ?
C11 N1 C1 C2 -7.6(3) . . . . ?
C3 C2 C1 O1 5.4(4) . . . . ?
C12 C2 C1 O1 -174.6(3) . . . . ?
C3 C2 C1 N1 -174.5(2) . . . . ?
C12 C2 C1 N1 5.5(3) . . . . ?
N4 C20 C21 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -177.3(2) . . . . ?
C10 C12 C6 C5 -179.8(2) . . . . ?
C2 C12 C6 C5 1.3(3) . . . . ?
C10 C12 C6 C7 0.3(3) . . . . ?
C2 C12 C6 C7 -178.5(2) . . . . ?
N4 C24 C23 C22 0.8(3) . . . . ?
C25 C24 C23 C22 -178.2(2) . . . . ?
C15 C14 C18 C17 -1.8(4) . . . . ?
C13 C14 C18 C17 174.3(2) . . . . ?
C18 C14 C15 C16 2.2(4) . . . . ?
C13 C14 C15 C16 -174.1(2) . . . . ?
C12 C10 C9 C8 -2.1(4) . . . . ?
C11 C10 C9 C8 179.3(3) . . . . ?
C16 N3 C17 C18 2.7(4) . . . . ?
C14 C18 C17 N3 -0.6(4) . . . . ?
C17 N3 C16 C15 -2.3(4) . . . . ?
C14 C15 C16 N3 -0.1(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C24 C23 C22 C21 -1.1(4) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C12 C6 C7 C8 -0.7(4) . . . . ?
C12 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C7 C6 C5 C4 -179.4(3) . . . . ?
C12 C6 C5 C4 0.7(4) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C10 C9 C8 C7 1.7(5) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069



