# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Fe-BF4
_database_code_depnum_ccdc_archive 'CCDC 2378478'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Fe I2 N10, 2(B F4)'
_chemical_formula_sum            'C22 H16 B2 F8 Fe I2 N10'
_chemical_formula_weight         903.72
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.0583(7)
_cell_length_b                   10.2981(5)
_cell_length_c                   16.7884(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2949.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      25.015
_cell_measurement_theta_min      2.610
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.7605.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            crimson
_exptl_crystal_colour_primary    crimson
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19836
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1931
_reflns_number_total             2581
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+6.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F4-B1 \\sim F4A-B1
 with sigma of 0.02
 F2-B1 \\sim F2A-B1
 with sigma of 0.02
 F1-B1 \\sim F1A-B1
 with sigma of 0.02
 F3-B1 \\sim F3A-B1
 with sigma of 0.02
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C1(H1), C2(H2), C5(H5A), C7(H7), C10(H10), C11(H11)
;
_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
I1 I 0.10766(2) 0.62000(5) 0.29570(3) 0.0876(2) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.64878(9) 0.250000 0.0460(3) Uani 1 2 d S T P . .
N1 N 0.4936(2) 0.5164(4) 0.3359(2) 0.0562(10) Uani 1 1 d . . . . .
N2 N 0.4659(2) 0.7811(4) 0.1701(2) 0.0480(9) Uani 1 1 d . . . . .
N3 N 0.3884(2) 0.6468(4) 0.2673(2) 0.0482(9) Uani 1 1 d . . . . .
N4 N 0.4208(3) 0.4079(4) 0.4211(3) 0.0748(13) Uani 1 1 d . . . . .
H4 H 0.380508 0.379712 0.446638 0.090 Uiso 1 1 calc R U . . .
N5 N 0.3685(2) 0.8839(4) 0.1116(2) 0.0612(11) Uani 1 1 d . . . . .
H5 H 0.321728 0.908453 0.100010 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5416(4) 0.4393(6) 0.3817(3) 0.0706(15) Uani 1 1 d . . . . .
H1 H 0.595814 0.433776 0.377348 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4970(4) 0.3735(6) 0.4337(4) 0.0846(19) Uani 1 1 d . . . . .
H2 H 0.514881 0.314809 0.471605 0.102 Uiso 1 1 calc R U . . .
C3 C 0.4208(3) 0.4948(5) 0.3609(3) 0.0563(12) Uani 1 1 d . . . . .
C4 C 0.3570(3) 0.5644(5) 0.3216(3) 0.0529(11) Uani 1 1 d . . . . .
C5 C 0.2773(3) 0.5544(5) 0.3321(3) 0.0608(13) Uani 1 1 d . . . . .
H5A H 0.256115 0.497558 0.369426 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2295(3) 0.6320(5) 0.2853(3) 0.0594(13) Uani 1 1 d . . . . .
C7 C 0.2604(3) 0.7179(5) 0.2301(3) 0.0572(13) Uani 1 1 d . . . . .
H7 H 0.228208 0.770785 0.199314 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3413(3) 0.7219(5) 0.2224(3) 0.0484(11) Uani 1 1 d . . . . .
C9 C 0.3889(3) 0.7978(5) 0.1680(3) 0.0502(11) Uani 1 1 d . . . . .
C10 C 0.4358(3) 0.9248(6) 0.0764(3) 0.0702(15) Uani 1 1 d . . . . .
H10 H 0.440069 0.985290 0.035445 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4952(3) 0.8609(5) 0.1122(3) 0.0615(13) Uani 1 1 d . . . . .
H11 H 0.548006 0.869808 0.099453 0.074 Uiso 1 1 calc R U . . .
F1 F 0.3380(6) 0.8405(18) 0.4647(10) 0.205(8) Uani 0.649(18) 1 d D . P A 1
F1A F 0.3075(14) 0.8121(19) 0.4319(9) 0.119(7) Uani 0.351(18) 1 d D . P A 2
F2 F 0.2148(5) 0.7792(9) 0.4683(5) 0.105(3) Uani 0.649(18) 1 d D . P A 1
F2A F 0.2140(14) 0.852(3) 0.524(2) 0.20(2) Uani 0.351(18) 1 d D . P A 2
F3 F 0.2664(9) 0.9012(9) 0.5627(6) 0.139(6) Uani 0.649(18) 1 d D . P A 1
F3A F 0.3403(15) 0.839(3) 0.5568(15) 0.204(14) Uani 0.351(18) 1 d D . P A 2
F4 F 0.2927(5) 0.6929(10) 0.5551(8) 0.099(4) Uani 0.649(18) 1 d D . P A 1
F4A F 0.289(2) 0.6743(18) 0.525(2) 0.194(17) Uani 0.351(18) 1 d D . P A 2
B1 B 0.2813(4) 0.8000(8) 0.5097(5) 0.078(2) Uani 1 1 d 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
I1 C6 2.089(5) . ?
Fe1 N1 1.988(4) 3_655 ?
Fe1 N1 1.988(4) . ?
Fe1 N2 1.999(4) . ?
Fe1 N2 1.999(4) 3_655 ?
Fe1 N3 1.925(4) . ?
Fe1 N3 1.925(4) 3_655 ?
N1 C1 1.375(6) . ?
N1 C3 1.330(6) . ?
N2 C9 1.326(5) . ?
N2 C11 1.367(6) . ?
N3 C4 1.356(6) . ?
N3 C8 1.347(6) . ?
N4 H4 0.8600 . ?
N4 C2 1.363(8) . ?
N4 C3 1.350(6) . ?
N5 H5 0.8600 . ?
N5 C9 1.342(6) . ?
N5 C10 1.358(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.341(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.460(7) . ?
C4 C5 1.375(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.387(7) . ?
C6 C7 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C8 C9 1.451(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(8) . ?
C11 H11 0.9300 . ?
F1 B1 1.296(11) . ?
F1A B1 1.385(14) . ?
F2 B1 1.348(9) . ?
F2A B1 1.290(13) . ?
F3 B1 1.395(11) . ?
F3A B1 1.343(15) . ?
F4 B1 1.356(11) . ?
F4A B1 1.327(17) . ?

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
N1 Fe1 N1 93.4(2) 3_655 . ?
N1 Fe1 N2 89.82(16) 3_655 . ?
N1 Fe1 N2 159.85(14) . . ?
N1 Fe1 N2 159.85(14) 3_655 3_655 ?
N1 Fe1 N2 89.82(16) . 3_655 ?
N2 Fe1 N2 94.0(2) 3_655 . ?
N3 Fe1 N1 99.01(16) . 3_655 ?
N3 Fe1 N1 99.00(16) 3_655 . ?
N3 Fe1 N1 80.13(16) . . ?
N3 Fe1 N1 80.13(16) 3_655 3_655 ?
N3 Fe1 N2 101.14(15) . 3_655 ?
N3 Fe1 N2 79.72(15) 3_655 3_655 ?
N3 Fe1 N2 101.14(15) 3_655 . ?
N3 Fe1 N2 79.72(15) . . ?
N3 Fe1 N3 178.8(2) 3_655 . ?
C1 N1 Fe1 140.3(4) . . ?
C3 N1 Fe1 113.2(3) . . ?
C3 N1 C1 106.5(4) . . ?
C9 N2 Fe1 113.2(3) . . ?
C9 N2 C11 105.4(4) . . ?
C11 N2 Fe1 141.3(3) . . ?
C4 N3 Fe1 120.0(3) . . ?
C8 N3 Fe1 120.0(3) . . ?
C8 N3 C4 119.9(4) . . ?
C2 N4 H4 126.6 . . ?
C3 N4 H4 126.6 . . ?
C3 N4 C2 106.7(5) . . ?
C9 N5 H5 126.4 . . ?
C9 N5 C10 107.1(4) . . ?
C10 N5 H5 126.4 . . ?
N1 C1 H1 125.7 . . ?
C2 C1 N1 108.5(5) . . ?
C2 C1 H1 125.7 . . ?
N4 C2 H2 126.0 . . ?
C1 C2 N4 108.0(5) . . ?
C1 C2 H2 126.0 . . ?
N1 C3 N4 110.3(5) . . ?
N1 C3 C4 118.2(4) . . ?
N4 C3 C4 131.6(5) . . ?
N3 C4 C3 108.4(4) . . ?
N3 C4 C5 121.6(5) . . ?
C5 C4 C3 130.0(5) . . ?
C4 C5 H5A 121.1 . . ?
C4 C5 C6 117.7(5) . . ?
C6 C5 H5A 121.1 . . ?
C5 C6 I1 120.2(4) . . ?
C7 C6 I1 118.2(4) . . ?
C7 C6 C5 121.6(5) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.4(5) . . ?
C8 C7 H7 121.3 . . ?
N3 C8 C7 121.7(4) . . ?
N3 C8 C9 109.1(4) . . ?
C7 C8 C9 129.1(5) . . ?
N2 C9 N5 111.1(4) . . ?
N2 C9 C8 117.9(4) . . ?
N5 C9 C8 131.0(4) . . ?
N5 C10 H10 126.6 . . ?
C11 C10 N5 106.8(5) . . ?
C11 C10 H10 126.6 . . ?
N2 C11 H11 125.2 . . ?
C10 C11 N2 109.6(5) . . ?
C10 C11 H11 125.2 . . ?
F1 B1 F2 112.3(9) . . ?
F1 B1 F3 105.6(11) . . ?
F1 B1 F4 118.9(11) . . ?
F2 B1 F3 107.1(9) . . ?
F2 B1 F4 106.4(8) . . ?
F2A B1 F1A 115.0(16) . . ?
F2A B1 F3A 116(2) . . ?
F2A B1 F4A 117(2) . . ?
F3A B1 F1A 106.7(15) . . ?
F4 B1 F3 105.9(9) . . ?
F4A B1 F1A 104(2) . . ?
F4A B1 F3A 96(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
I1 C6 C7 C8 -178.2(4) . . . . ?
Fe1 N1 C1 C2 176.9(4) . . . . ?
Fe1 N1 C3 N4 -177.6(3) . . . . ?
Fe1 N1 C3 C4 2.2(6) . . . . ?
Fe1 N2 C9 N5 -177.8(3) . . . . ?
Fe1 N2 C9 C8 0.7(5) . . . . ?
Fe1 N2 C11 C10 177.1(4) . . . . ?
Fe1 N3 C4 C3 3.2(5) . . . . ?
Fe1 N3 C4 C5 -175.9(4) . . . . ?
Fe1 N3 C8 C7 176.4(4) . . . . ?
Fe1 N3 C8 C9 -2.1(5) . . . . ?
N1 C1 C2 N4 0.2(7) . . . . ?
N1 C3 C4 N3 -3.4(6) . . . . ?
N1 C3 C4 C5 175.5(5) . . . . ?
N3 C4 C5 C6 -0.1(8) . . . . ?
N3 C8 C9 N2 0.8(6) . . . . ?
N3 C8 C9 N5 178.9(5) . . . . ?
N4 C3 C4 N3 176.4(5) . . . . ?
N4 C3 C4 C5 -4.6(10) . . . . ?
N5 C10 C11 N2 -0.6(6) . . . . ?
C1 N1 C3 N4 0.5(6) . . . . ?
C1 N1 C3 C4 -179.6(5) . . . . ?
C2 N4 C3 N1 -0.4(6) . . . . ?
C2 N4 C3 C4 179.8(6) . . . . ?
C3 N1 C1 C2 -0.4(6) . . . . ?
C3 N4 C2 C1 0.1(7) . . . . ?
C3 C4 C5 C6 -179.0(5) . . . . ?
C4 N3 C8 C7 0.1(7) . . . . ?
C4 N3 C8 C9 -178.4(4) . . . . ?
C4 C5 C6 I1 178.7(4) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 N3 -0.8(7) . . . . ?
C6 C7 C8 C9 177.4(5) . . . . ?
C7 C8 C9 N2 -177.5(5) . . . . ?
C7 C8 C9 N5 0.6(9) . . . . ?
C8 N3 C4 C3 179.4(4) . . . . ?
C8 N3 C4 C5 0.4(7) . . . . ?
C9 N2 C11 C10 0.3(6) . . . . ?
C9 N5 C10 C11 0.6(6) . . . . ?
C10 N5 C9 N2 -0.4(6) . . . . ?
C10 N5 C9 C8 -178.6(5) . . . . ?
C11 N2 C9 N5 0.0(5) . . . . ?
C11 N2 C9 C8 178.5(4) . . . . ?

_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_Fe-Re
_database_code_depnum_ccdc_archive 'CCDC 2468134'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2025-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Fe I2 N10, 2(Cl), H2 O, 3[H2O]'
_chemical_formula_sum            'C22 H24 Cl2 Fe I2 N10 O4'
_chemical_formula_weight         873.06
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   12.691(4)
_cell_length_b                   13.266(4)
_cell_length_c                   18.015(6)
_cell_angle_alpha                100.715(10)
_cell_angle_beta                 90.008(9)
_cell_angle_gamma                118.477(9)
_cell_volume                     2605.5(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      23.282
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0871 after correction.
The Ratio of minimum to maximum transmission is 0.7150.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2079
_diffrn_reflns_av_unetI/netI     0.3479
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30278
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                6745
_reflns_number_total             17086
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 
;
 Flack x determined using 1479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         17086
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.2186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1a,H1b} of O1, All N(H) groups
 At 1.5 times of:
  {H3a,H3b} of O3, {H2a,H2b} of O1
2. Restrained distances
 O1-H1a = O1-H1b
 0.85 with sigma of 0.02
 H1a-H1b
 1.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
I4 \\sim I3 \\sim C66 \\sim C33 \\sim C64 \\sim C17 \\sim C62 \\sim C40 \\sim
N12 \\sim C2 \\sim N11 \\sim N17 \\sim Fe2 \\sim N13 \\sim N18 \\sim C48 \\sim
C24 \\sim N14 \\sim N15 \\sim N16 \\sim C63 \\sim C13 \\sim C25 \\sim C65 \\sim
C54 \\sim C56 \\sim C59 \\sim C60 \\sim C29 \\sim N19 \\sim C52 \\sim C58 \\sim
C51 \\sim N20 \\sim C50 \\sim I6 \\sim C55 \\sim C27 \\sim C7 \\sim C53 \\sim
C57 \\sim N25 \\sim C14 \\sim C20 \\sim Fe3 \\sim N29 \\sim N24 \\sim N26 \\sim
N30 \\sim N21 \\sim N23 \\sim N22 \\sim C38 \\sim C1 \\sim C10 \\sim C4 \\sim
C6 \\sim C61 \\sim C9 \\sim C21 \\sim C23 \\sim C47 \\sim N27 \\sim C35 \\sim
C18 \\sim N28 \\sim C45 \\sim C3 \\sim C11 \\sim I5 \\sim I1 \\sim C39 \\sim
C19 \\sim C5 \\sim C37 \\sim C41 \\sim N2 \\sim C44 \\sim C12 \\sim Fe1 \\sim
N7 \\sim N3 \\sim N1 \\sim C22 \\sim N8 \\sim C49 \\sim N6 \\sim N4 \\sim N5
\\sim C8 \\sim C46 \\sim C43 \\sim C15 \\sim C16 \\sim C26 \\sim C28 \\sim C30
\\sim C42 \\sim N10 \\sim N9 \\sim C31 \\sim C36 \\sim C32 \\sim C34 \\sim I2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N24 \\sim C1 \\sim C38 \\sim N29 \\sim C14: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Everything fixed:
 H3a, H3b, H1a, H1b, H2a, H2b
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), N30(H30), C4(H4), C8(H8), C10(H10), N29(H29), N20(H20), N10(H10a),
 N17(H17), C18(H18), C22(H22), N7(H7a), C24(H24), C26(H26), C32(H32), C36(H36),
 N8(H8a), C38(H38), N28(H28), C42(H42), C46(H46), N9(H9a), C48(H48), C52(H52),
 C58(H58), C64(H64), C33(H33), C35(H35), C9(H9), C19(H19), C5(H5), N27(H27),
 C43(H43), C45(H45), C3(H3), C49(H49), C51(H51), C13(H13), C27(H27a), C7(H7),
 C29(H29a), N19(H19a), C59(H59), C61(H61), C31(H31), C63(H63), N18(H18a),
 C65(H65)
4.c Fitted hexagon refined as free rotating group:
 C28(N5,C30,C32,C34,C36), C50(C52,C54,N15,C56,C58), N12(C62,C64,C66,C33,C17),
 C37(C19,C39,C5,C41,N2), C11(C45,C23,N22,C47,C3), C53(C27,C55,C7,C57,N25)
;
_atom_sites_solution_hydrogens   mixed
_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
I6 I 0.0606(2) 0.1264(3) 1.04103(14) 0.0615(10) Uani 1 1 d . . . . .
I1 I 0.5102(2) 1.0257(3) 0.16621(14) 0.0622(10) Uani 1 1 d . . . . .
I3 I 0.2141(2) 0.0669(3) 1.24789(16) 0.0609(9) Uani 1 1 d . . . . .
I2 I 0.8215(2) 0.8548(3) 0.82913(15) 0.0591(9) Uani 1 1 d . . . . .
I5 I 0.5425(2) 0.2962(3) 0.37813(15) 0.0616(9) Uani 1 1 d . . . . .
I4 I 0.7237(2) 1.0852(3) 0.95913(16) 0.0604(9) Uani 1 1 d . . . . .
Fe3 Fe 0.2755(4) 0.1777(5) 0.6997(3) 0.0440(15) Uani 1 1 d . U . . .
Fe1 Fe 0.6736(5) 0.9736(5) 0.5083(3) 0.0419(15) Uani 1 1 d . U . . .
Fe2 Fe 0.5069(5) 0.5750(6) 1.1033(4) 0.0582(18) Uani 1 1 d . . . . .
N21 N 0.156(3) 0.034(3) 0.6291(16) 0.044(5) Uani 1 1 d . U . . .
N23 N 0.414(3) 0.329(3) 0.7397(16) 0.044(5) Uani 1 1 d . U . . .
N3 N 0.837(2) 1.052(3) 0.4709(16) 0.047(6) Uani 1 1 d . U . . .
N26 N 0.359(2) 0.100(3) 0.7337(15) 0.045(5) Uani 1 1 d . U . . .
N14 N 0.367(3) 0.535(3) 1.016(2) 0.078(8) Uani 1 1 d . U . . .
C1 C 0.140(3) 0.303(3) 0.6450(19) 0.036(5) Uani 1 1 d . U . . .
H1 H 0.164699 0.314845 0.596154 0.043 Uiso 1 1 calc R U . . .
N1 N 0.498(2) 0.900(3) 0.5097(16) 0.049(6) Uani 1 1 d . U . . .
N30 N 0.398(3) 0.032(3) 0.8311(17) 0.057(7) Uani 1 1 d . U . . .
H30 H 0.395021 0.012503 0.875480 0.068 Uiso 1 1 calc R U . . .
C4 C 0.470(3) 0.027(4) 0.7771(19) 0.053(7) Uani 1 1 d . U . . .
H4 H 0.526850 -0.000276 0.780116 0.064 Uiso 1 1 calc R U . . .
C6 C 0.183(3) 0.032(4) 0.561(2) 0.043(6) Uani 1 1 d . U . . .
C8 C 1.016(3) 1.121(4) 0.434(2) 0.053(7) Uani 1 1 d . U . . .
H8 H 1.098852 1.143956 0.432565 0.064 Uiso 1 1 calc R U . . .
C10 C 0.448(3) 0.070(3) 0.7143(19) 0.043(6) Uani 1 1 d . U . . .
H10 H 0.485999 0.075862 0.668676 0.052 Uiso 1 1 calc R U . . .
C12 C 0.433(3) 0.906(4) 0.453(2) 0.043(6) Uani 1 1 d . U . . .
N29 N 0.035(2) 0.287(3) 0.7491(16) 0.043(5) Uani 1 1 d . U . . .
H29 H -0.019458 0.285247 0.779877 0.052 Uiso 1 1 calc R U . . .
N24 N 0.174(2) 0.247(3) 0.6933(15) 0.040(4) Uani 1 1 d . U . . .
N20 N 0.837(3) 0.883(3) 1.1954(18) 0.058(7) Uani 1 1 d . U . . .
H20 H 0.886224 0.955723 1.192254 0.070 Uiso 1 1 calc R U . . .
N10 N 0.687(3) 0.673(3) 0.4879(16) 0.054(7) Uani 1 1 d . U . . .
H10A H 0.706375 0.629852 0.510844 0.065 Uiso 1 1 calc R U . . .
C14 C 0.105(3) 0.242(3) 0.7552(19) 0.038(5) Uani 1 1 d . U . . .
N17 N 0.532(3) 0.273(3) 1.0137(17) 0.057(7) Uani 1 1 d . U . . .
H17 H 0.513352 0.203395 1.022310 0.069 Uiso 1 1 calc R U . . .
C16 C 0.734(3) 1.121(4) 0.648(2) 0.046(6) Uani 1 1 d . U . . .
N6 N 0.663(2) 0.816(3) 0.4661(15) 0.039(6) Uani 1 1 d . U . . .
C18 C 0.577(3) 0.503(4) 0.789(2) 0.049(7) Uani 1 1 d . U . . .
H18 H 0.631210 0.571053 0.824844 0.059 Uiso 1 1 calc R U . . .
C20 C 0.331(3) 0.073(4) 0.802(2) 0.049(6) Uani 1 1 d . U . . .
C22 C 0.306(4) 0.828(4) 0.521(2) 0.056(8) Uani 1 1 d . U . . .
H22 H 0.231264 0.798110 0.542249 0.068 Uiso 1 1 calc R U . . .
N4 N 0.701(3) 1.127(3) 0.5807(17) 0.047(6) Uani 1 1 d . U . . .
N7 N 0.943(2) 1.118(3) 0.3760(16) 0.051(6) Uani 1 1 d . U . . .
H7A H 0.963448 1.142388 0.333256 0.061 Uiso 1 1 calc R U . . .
C24 C 0.597(3) 0.318(4) 0.956(2) 0.050(7) Uani 1 1 d . U . . .
H24 H 0.614442 0.279000 0.912173 0.060 Uiso 1 1 calc R U . . .
C26 C 0.697(3) 1.224(4) 0.583(2) 0.054(7) Uani 1 1 d . U . . .
H26 H 0.674137 1.244176 0.540595 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7204(18) 0.8386(18) 0.5999(9) 0.044(6) Uani 1 1 d G U . . .
N5 N 0.7163(17) 0.941(2) 0.6000(9) 0.044(5) Uani 1 1 d G U . . .
C30 C 0.7429(19) 1.0234(17) 0.6675(12) 0.045(6) Uani 1 1 d G U . . .
C32 C 0.7735(19) 1.0024(18) 0.7349(10) 0.045(7) Uani 1 1 d G U . . .
H32 H 0.791679 1.058418 0.781043 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7776(18) 0.900(2) 0.7348(9) 0.035(6) Uani 1 1 d G U . . .
C36 C 0.7510(19) 0.8176(17) 0.6673(12) 0.041(7) Uani 1 1 d G U . . .
H36 H 0.753765 0.747284 0.667298 0.050 Uiso 1 1 calc R U . . .
N8 N 0.321(2) 0.857(3) 0.4557(17) 0.045(6) Uani 1 1 d . U . . .
H8A H 0.265564 0.845850 0.421041 0.054 Uiso 1 1 calc R U . . .
C38 C 0.060(3) 0.339(3) 0.6856(19) 0.039(5) Uani 1 1 d . U . . .
H38 H 0.030589 0.387341 0.671798 0.047 Uiso 1 1 calc R U . . .
C40 C 0.500(3) 0.344(4) 1.054(2) 0.053(6) Uani 1 1 d . U . . .
N28 N 0.586(3) 0.477(3) 0.7176(16) 0.045(6) Uani 1 1 d . U . . .
H28 H 0.646336 0.518636 0.693247 0.054 Uiso 1 1 calc R U . . .
C42 C 0.646(3) 0.648(4) 0.4143(19) 0.045(7) Uani 1 1 d . U . . .
H42 H 0.625330 0.576703 0.379390 0.054 Uiso 1 1 calc R U . . .
C44 C 0.831(3) 1.069(4) 0.401(2) 0.048(6) Uani 1 1 d . U . . .
C46 C 0.952(3) 1.088(4) 0.493(2) 0.049(7) Uani 1 1 d . U . . .
H46 H 0.983669 1.088877 0.541166 0.059 Uiso 1 1 calc R U . . .
N9 N 0.750(3) 1.219(3) 0.6965(17) 0.051(7) Uani 1 1 d . U . . .
H9A H 0.769052 1.235954 0.745886 0.062 Uiso 1 1 calc R U . . .
C48 C 0.632(3) 0.441(4) 0.981(2) 0.057(8) Uani 1 1 d . U . . .
H48 H 0.694632 0.502539 0.962213 0.068 Uiso 1 1 calc R U . . .
C50 C 0.662(2) 0.934(2) 1.0036(15) 0.055(7) Uani 1 1 d G U . . .
C52 C 0.7239(18) 0.9299(19) 1.0656(14) 0.060(7) Uani 1 1 d G U . . .
H52 H 0.797641 0.996689 1.088261 0.072 Uiso 1 1 calc R U . . .
C54 C 0.678(2) 0.828(2) 1.0944(12) 0.057(7) Uani 1 1 d G U . . .
N15 N 0.570(2) 0.7307(18) 1.0613(14) 0.063(7) Uani 1 1 d G U . . .
C56 C 0.5080(17) 0.7344(19) 0.9993(14) 0.064(7) Uani 1 1 d G U . . .
C58 C 0.554(2) 0.836(2) 0.9704(13) 0.061(7) Uani 1 1 d G U . . .
H58 H 0.511064 0.838328 0.928048 0.073 Uiso 1 1 calc R U . . .
C60 C 0.736(4) 0.806(4) 1.155(2) 0.060(7) Uani 1 1 d . U . . .
N12 N 0.418(2) 0.4221(18) 1.1472(14) 0.064(7) Uani 1 1 d G U . . .
C62 C 0.349(2) 0.417(2) 1.2079(14) 0.063(7) Uani 1 1 d G U . . .
C64 C 0.290(2) 0.314(3) 1.2348(12) 0.063(8) Uani 1 1 d G U . . .
H64 H 0.243349 0.310092 1.276310 0.076 Uiso 1 1 calc R U . . .
C66 C 0.301(2) 0.216(2) 1.2011(15) 0.056(7) Uani 1 1 d G U . . .
C33 C 0.369(2) 0.2215(19) 1.1404(14) 0.055(7) Uani 1 1 d G U . . .
H33 H 0.376533 0.154785 1.117388 0.066 Uiso 1 1 calc R U . . .
C17 C 0.428(2) 0.324(2) 1.1135(12) 0.059(7) Uani 1 1 d G U . . .
N11 N 0.558(2) 0.458(3) 1.0386(17) 0.048(6) Uani 1 1 d . U . . .
C35 C 0.012(3) -0.142(4) 0.5487(19) 0.047(7) Uani 1 1 d . U . . .
H35 H -0.053928 -0.218098 0.529945 0.057 Uiso 1 1 calc R U . . .
C9 C 0.473(3) 0.414(4) 0.801(2) 0.047(7) Uani 1 1 d . U . . .
H9 H 0.444193 0.410540 0.849890 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7157(13) 1.043(2) 0.3659(12) 0.044(6) Uani 1 1 d G U . . .
C19 C 0.6823(17) 1.053(2) 0.2954(11) 0.046(7) Uani 1 1 d G U . . .
H19 H 0.741057 1.082614 0.261140 0.055 Uiso 1 1 calc R U . . .
C39 C 0.5629(19) 1.020(2) 0.2751(10) 0.050(7) Uani 1 1 d G U . . .
C5 C 0.4769(14) 0.977(2) 0.3253(11) 0.039(6) Uani 1 1 d G U . . .
H5 H 0.395278 0.954841 0.311381 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5103(15) 0.967(2) 0.3957(11) 0.043(6) Uani 1 1 d G U . . .
N2 N 0.6297(17) 0.999(2) 0.4160(9) 0.040(5) Uani 1 1 d G U . . .
C21 C 0.492(3) 0.379(4) 0.6878(19) 0.039(6) Uani 1 1 d . U . . .
N27 N 0.100(2) -0.068(3) 0.5092(16) 0.045(6) Uani 1 1 d . U . . .
H27 H 0.103071 -0.082493 0.459761 0.054 Uiso 1 1 calc R U . . .
N16 N 0.677(3) 0.692(3) 1.1676(19) 0.063(8) Uani 1 1 d . U . . .
C43 C 0.639(3) 0.749(3) 0.3957(18) 0.040(7) Uani 1 1 d . U . . .
H43 H 0.622787 0.763007 0.348127 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4568(18) 0.250(2) 0.4725(9) 0.038(6) Uani 1 1 d G U . . .
C45 C 0.5103(16) 0.3316(17) 0.5403(12) 0.038(6) Uani 1 1 d G U . . .
H45 H 0.583673 0.401726 0.540983 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4565(18) 0.3107(18) 0.6070(9) 0.043(6) Uani 1 1 d G U . . .
N22 N 0.3491(17) 0.208(2) 0.6060(9) 0.039(5) Uani 1 1 d G U . . .
C47 C 0.2956(16) 0.1263(17) 0.5382(11) 0.040(6) Uani 1 1 d G U . . .
C3 C 0.3495(19) 0.1472(18) 0.4715(9) 0.036(6) Uani 1 1 d G U . . .
H3 H 0.312904 0.091292 0.425195 0.043 Uiso 1 1 calc R U . . .
C49 C 0.410(3) 0.845(4) 0.554(2) 0.055(7) Uani 1 1 d . U . . .
H49 H 0.420077 0.823391 0.599868 0.066 Uiso 1 1 calc R U . . .
C25 C 0.398(4) 0.630(4) 0.978(3) 0.075(7) Uani 1 1 d . U . . .
C51 C 0.846(3) 0.823(4) 1.242(2) 0.060(8) Uani 1 1 d . U . . .
H51 H 0.908192 0.857010 1.283010 0.072 Uiso 1 1 calc R U . . .
N13 N 0.404(3) 0.610(3) 1.193(2) 0.073(8) Uani 1 1 d . U . . .
C13 C 0.328(4) 0.669(4) 1.284(3) 0.086(9) Uani 1 1 d . U . . .
H13 H 0.306874 0.715475 1.321698 0.104 Uiso 1 1 calc R U . . .
C53 C 0.1227(19) 0.188(2) 0.8108(10) 0.040(6) Uani 1 1 d G U . . .
C27 C 0.0805(18) 0.178(2) 0.8817(11) 0.048(7) Uani 1 1 d G U . . .
H27A H 0.023238 0.203190 0.896689 0.057 Uiso 1 1 calc R U . . .
C55 C 0.122(2) 0.133(2) 0.9308(9) 0.052(7) Uani 1 1 d G U . . .
C7 C 0.206(2) 0.096(2) 0.9089(12) 0.052(7) Uani 1 1 d G U . . .
H7 H 0.234040 0.065052 0.942365 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2479(18) 0.106(2) 0.8379(12) 0.047(6) Uani 1 1 d G U . . .
N25 N 0.2064(18) 0.152(2) 0.7889(9) 0.044(5) Uani 1 1 d G U . . .
C29 C 0.233(4) 0.489(4) 0.921(3) 0.097(10) Uani 1 1 d . U . . .
H29A H 0.168397 0.441287 0.882652 0.117 Uiso 1 1 calc R U . . .
N19 N 0.318(3) 0.608(4) 0.923(2) 0.093(9) Uani 1 1 d . U . . .
H19A H 0.316145 0.654780 0.895383 0.112 Uiso 1 1 calc R U . . .
C59 C 0.765(3) 0.711(4) 1.228(2) 0.065(8) Uani 1 1 d . U . . .
H59 H 0.763091 0.653213 1.253348 0.078 Uiso 1 1 calc R U . . .
C15 C 0.692(3) 0.781(4) 0.521(2) 0.049(6) Uani 1 1 d . U . . .
C61 C 0.046(3) -0.074(4) 0.624(2) 0.047(7) Uani 1 1 d . U . . .
H61 H 0.001270 -0.097803 0.666159 0.057 Uiso 1 1 calc R U . . .
C31 C 0.729(3) 1.291(4) 0.654(2) 0.054(7) Uani 1 1 d . U . . .
H31 H 0.736464 1.366116 0.670961 0.064 Uiso 1 1 calc R U . . .
C63 C 0.397(4) 0.713(4) 1.230(3) 0.077(9) Uani 1 1 d . U . . .
H63 H 0.431982 0.789612 1.219149 0.092 Uiso 1 1 calc R U . . .
C2 C 0.345(4) 0.527(4) 1.227(3) 0.073(7) Uani 1 1 d . U . . .
N18 N 0.286(3) 0.543(3) 1.283(2) 0.090(9) Uani 1 1 d . U . . .
H18A H 0.238065 0.495065 1.310396 0.108 Uiso 1 1 calc R U . . .
C65 C 0.259(4) 0.451(4) 0.984(3) 0.091(9) Uani 1 1 d . U . . .
H65 H 0.209025 0.379757 1.000465 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0349(9) 0.1533(11) 0.2089(5) 0.057(3) Uani 1 1 d . . . . .
Cl5 Cl 0.3869(10) -0.0015(11) 0.9974(6) 0.064(3) Uani 1 1 d . . . . .
Cl4 Cl -0.1397(8) 0.3004(10) 0.8654(5) 0.049(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1349(9) -0.1468(11) 0.3414(6) 0.062(3) Uani 1 1 d . . . . .
Cl3 Cl 0.7928(9) 0.5755(10) 0.6025(6) 0.053(3) Uani 1 1 d . . . . .
O3 O 0.193(4) 0.427(4) 1.406(2) 0.153(17) Uani 1 1 d . U . . .
H3A H 0.166820 0.481210 1.425000 0.230 Uiso 1 1 d . U . . .
H3B H 0.249270 0.436780 1.420400 0.230 Uiso 1 1 d . U . . .
O2 O 0.355(4) 0.733(4) 0.800(3) 0.18(2) Uani 1 1 d . U . . .
Cl6 Cl 0.842(3) 0.734(2) 0.9594(15) 0.253(13) Uani 1 1 d . U . . .
O1 O 0.672(2) 0.4206(19) 0.2433(11) 0.071(9) Uani 1 1 d D U . . .
H1A H 0.725450 0.446550 0.279550 0.085 Uiso 1 1 d D U . . .
H1B H 0.675770 0.364920 0.215560 0.085 Uiso 1 1 d D U . . .
H2A H 0.384770 0.810800 0.803620 0.107 Uiso 1 1 d . U . . .
H2B H 0.345410 0.707440 0.750950 0.107 Uiso 1 1 d . 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
I6 C55 2.135(14) . ?
I1 C39 2.097(15) . ?
I3 C66 2.094(19) . ?
I2 C34 2.059(15) . ?
I5 C11 2.050(14) . ?
I4 C50 2.097(19) . ?
Fe3 N21 1.97(3) . ?
Fe3 N23 1.93(3) . ?
Fe3 N26 1.96(3) . ?
Fe3 N24 1.92(3) . ?
Fe3 N22 1.944(14) . ?
Fe3 N25 1.840(15) . ?
Fe1 N3 2.01(3) . ?
Fe1 N1 1.96(3) . ?
Fe1 N6 2.02(3) . ?
Fe1 N4 2.07(3) . ?
Fe1 N5 1.921(15) . ?
Fe1 N2 1.893(15) . ?
Fe2 N14 2.17(3) . ?
Fe2 N15 2.118(19) . ?
Fe2 N12 2.105(19) . ?
Fe2 N11 2.12(3) . ?
Fe2 N16 2.13(3) . ?
Fe2 N13 2.20(3) . ?
N21 C6 1.28(4) . ?
N21 C61 1.44(4) . ?
N23 C9 1.34(4) . ?
N23 C21 1.38(4) . ?
N3 C44 1.33(4) . ?
N3 C46 1.35(4) . ?
N26 C10 1.39(4) . ?
N26 C20 1.34(4) . ?
N14 C25 1.43(5) . ?
N14 C65 1.33(5) . ?
C1 H1 0.9500 . ?
C1 N24 1.43(4) . ?
C1 C38 1.46(4) . ?
N1 C12 1.35(4) . ?
N1 C49 1.37(4) . ?
N30 H30 0.8800 . ?
N30 C4 1.35(4) . ?
N30 C20 1.36(4) . ?
C4 H4 0.9500 . ?
C4 C10 1.44(5) . ?
C6 N27 1.39(4) . ?
C6 C47 1.50(4) . ?
C8 H8 0.9500 . ?
C8 N7 1.38(4) . ?
C8 C46 1.34(4) . ?
C10 H10 0.9500 . ?
C12 N8 1.25(4) . ?
C12 C41 1.50(3) . ?
N29 H29 0.8800 . ?
N29 C14 1.30(4) . ?
N29 C38 1.40(4) . ?
N24 C14 1.41(4) . ?
N20 H20 0.8800 . ?
N20 C60 1.31(5) . ?
N20 C51 1.30(5) . ?
N10 H10A 0.8800 . ?
N10 C42 1.34(4) . ?
N10 C15 1.42(5) . ?
C14 C53 1.41(4) . ?
N17 H17 0.8800 . ?
N17 C24 1.37(4) . ?
N17 C40 1.31(5) . ?
C16 N4 1.31(4) . ?
C16 C30 1.46(4) . ?
C16 N9 1.35(5) . ?
N6 C43 1.35(4) . ?
N6 C15 1.30(4) . ?
C18 H18 0.9500 . ?
C18 N28 1.29(4) . ?
C18 C9 1.34(5) . ?
C20 C57 1.44(4) . ?
C22 H22 0.9500 . ?
C22 N8 1.29(4) . ?
C22 C49 1.35(5) . ?
N4 C26 1.31(5) . ?
N7 H7A 0.8800 . ?
N7 C44 1.36(4) . ?
C24 H24 0.9500 . ?
C24 C48 1.45(5) . ?
C26 H26 0.9500 . ?
C26 C31 1.34(5) . ?
C28 N5 1.3900 . ?
C28 C36 1.3900 . ?
C28 C15 1.44(4) . ?
N5 C30 1.3900 . ?
C30 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C34 1.3900 . ?
C34 C36 1.3900 . ?
C36 H36 0.9500 . ?
N8 H8A 0.8800 . ?
C38 H38 0.9500 . ?
C40 C17 1.38(4) . ?
C40 N11 1.41(5) . ?
N28 H28 0.8800 . ?
N28 C21 1.28(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.49(5) . ?
C44 C37 1.45(4) . ?
C46 H46 0.9500 . ?
N9 H9A 0.8800 . ?
N9 C31 1.44(5) . ?
C48 H48 0.9500 . ?
C48 N11 1.46(4) . ?
C50 C52 1.3900 . ?
C50 C58 1.3900 . ?
C52 H52 0.9500 . ?
C52 C54 1.3900 . ?
C54 N15 1.3900 . ?
C54 C60 1.45(4) . ?
N15 C56 1.3900 . ?
C56 C58 1.3900 . ?
C56 C25 1.40(4) . ?
C58 H58 0.9500 . ?
C60 N16 1.40(5) . ?
N12 C62 1.3900 . ?
N12 C17 1.3900 . ?
C62 C64 1.3900 . ?
C62 C2 1.47(5) . ?
C64 H64 0.9500 . ?
C64 C66 1.3900 . ?
C66 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C17 1.3900 . ?
C35 H35 0.9500 . ?
C35 N27 1.39(4) . ?
C35 C61 1.42(5) . ?
C9 H9 0.9500 . ?
C37 C19 1.3900 . ?
C37 N2 1.3900 . ?
C19 H19 0.9500 . ?
C19 C39 1.3900 . ?
C39 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C41 1.3900 . ?
C41 N2 1.3900 . ?
C21 C23 1.50(4) . ?
N27 H27 0.8800 . ?
N16 C59 1.46(5) . ?
C43 H43 0.9500 . ?
C11 C45 1.3900 . ?
C11 C3 1.3900 . ?
C45 H45 0.9500 . ?
C45 C23 1.3900 . ?
C23 N22 1.3900 . ?
N22 C47 1.3900 . ?
C47 C3 1.3900 . ?
C3 H3 0.9500 . ?
C49 H49 0.9500 . ?
C25 N19 1.30(5) . ?
C51 H51 0.9500 . ?
C51 C59 1.31(5) . ?
N13 C63 1.45(5) . ?
N13 C2 1.27(5) . ?
C13 H13 0.9500 . ?
C13 C63 1.34(5) . ?
C13 N18 1.49(6) . ?
C53 C27 1.3900 . ?
C53 N25 1.3900 . ?
C27 H27A 0.9500 . ?
C27 C55 1.3900 . ?
C55 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C57 1.3900 . ?
C57 N25 1.3900 . ?
C29 H29A 0.9500 . ?
C29 N19 1.41(5) . ?
C29 C65 1.43(6) . ?
N19 H19A 0.8800 . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C2 N18 1.29(5) . ?
N18 H18A 0.8800 . ?
C65 H65 0.9500 . ?
O3 H3A 0.9441 . ?
O3 H3B 0.7024 . ?
O2 H2A 0.9011 . ?
O2 H2B 0.8705 . ?
O1 H1A 0.8367 . ?
O1 H1A 0.8367 . ?
O1 H1B 0.8344 . ?
O1 H1B 0.8344 . ?

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
N23 Fe3 N21 162.2(12) . . ?
N23 Fe3 N26 90.0(13) . . ?
N23 Fe3 N22 81.2(11) . . ?
N26 Fe3 N21 93.7(13) . . ?
N24 Fe3 N21 89.5(12) . . ?
N24 Fe3 N23 91.9(13) . . ?
N24 Fe3 N26 163.6(11) . . ?
N24 Fe3 N22 97.8(10) . . ?
N22 Fe3 N21 81.0(10) . . ?
N22 Fe3 N26 98.6(10) . . ?
N25 Fe3 N21 99.7(11) . . ?
N25 Fe3 N23 98.1(11) . . ?
N25 Fe3 N26 82.1(10) . . ?
N25 Fe3 N24 81.5(10) . . ?
N25 Fe3 N22 178.9(11) . . ?
N3 Fe1 N6 89.0(12) . . ?
N3 Fe1 N4 93.0(13) . . ?
N1 Fe1 N3 160.0(11) . . ?
N1 Fe1 N6 91.3(13) . . ?
N1 Fe1 N4 92.5(13) . . ?
N6 Fe1 N4 162.9(11) . . ?
N5 Fe1 N3 99.9(10) . . ?
N5 Fe1 N1 99.9(11) . . ?
N5 Fe1 N6 80.3(10) . . ?
N5 Fe1 N4 82.7(11) . . ?
N2 Fe1 N3 80.5(10) . . ?
N2 Fe1 N1 79.7(10) . . ?
N2 Fe1 N6 97.6(10) . . ?
N2 Fe1 N4 99.5(11) . . ?
N2 Fe1 N5 177.9(11) . . ?
N14 Fe2 N13 91.3(15) . . ?
N15 Fe2 N14 75.5(13) . . ?
N15 Fe2 N16 75.5(12) . . ?
N15 Fe2 N13 99.4(13) . . ?
N12 Fe2 N14 98.6(13) . . ?
N12 Fe2 N15 170.6(10) . . ?
N12 Fe2 N11 76.0(11) . . ?
N12 Fe2 N16 110.2(12) . . ?
N12 Fe2 N13 73.1(12) . . ?
N11 Fe2 N14 92.6(14) . . ?
N11 Fe2 N15 111.2(11) . . ?
N11 Fe2 N16 97.5(13) . . ?
N11 Fe2 N13 149.1(13) . . ?
N16 Fe2 N14 151.0(15) . . ?
N16 Fe2 N13 93.8(13) . . ?
C6 N21 Fe3 112(3) . . ?
C6 N21 C61 104(3) . . ?
C61 N21 Fe3 144(2) . . ?
C9 N23 Fe3 146(3) . . ?
C9 N23 C21 98(3) . . ?
C21 N23 Fe3 116(2) . . ?
C44 N3 Fe1 113(2) . . ?
C44 N3 C46 108(3) . . ?
C46 N3 Fe1 139(2) . . ?
C10 N26 Fe3 142(2) . . ?
C20 N26 Fe3 113(2) . . ?
C20 N26 C10 105(3) . . ?
C25 N14 Fe2 112(3) . . ?
C65 N14 Fe2 141(4) . . ?
C65 N14 C25 107(4) . . ?
N24 C1 H1 126.8 . . ?
N24 C1 C38 106(3) . . ?
C38 C1 H1 126.8 . . ?
C12 N1 Fe1 118(2) . . ?
C12 N1 C49 101(3) . . ?
C49 N1 Fe1 141(3) . . ?
C4 N30 H30 127.5 . . ?
C4 N30 C20 105(3) . . ?
C20 N30 H30 127.5 . . ?
N30 C4 H4 125.5 . . ?
N30 C4 C10 109(4) . . ?
C10 C4 H4 125.5 . . ?
N21 C6 N27 114(3) . . ?
N21 C6 C47 123(3) . . ?
N27 C6 C47 123(3) . . ?
N7 C8 H8 124.9 . . ?
C46 C8 H8 124.9 . . ?
C46 C8 N7 110(3) . . ?
N26 C10 C4 106(3) . . ?
N26 C10 H10 126.9 . . ?
C4 C10 H10 126.9 . . ?
N1 C12 C41 112(3) . . ?
N8 C12 N1 116(3) . . ?
N8 C12 C41 132(3) . . ?
C14 N29 H29 125.5 . . ?
C14 N29 C38 109(3) . . ?
C38 N29 H29 125.5 . . ?
C1 N24 Fe3 142(2) . . ?
C14 N24 Fe3 114(2) . . ?
C14 N24 C1 105(3) . . ?
C60 N20 H20 129.1 . . ?
C51 N20 H20 129.1 . . ?
C51 N20 C60 102(4) . . ?
C42 N10 H10A 126.8 . . ?
C42 N10 C15 106(4) . . ?
C15 N10 H10A 126.8 . . ?
N29 C14 N24 113(3) . . ?
N29 C14 C53 132(3) . . ?
N24 C14 C53 115(3) . . ?
C24 N17 H17 123.7 . . ?
C40 N17 H17 123.7 . . ?
C40 N17 C24 113(4) . . ?
N4 C16 C30 126(4) . . ?
N4 C16 N9 107(4) . . ?
N9 C16 C30 127(3) . . ?
C43 N6 Fe1 134(2) . . ?
C15 N6 Fe1 109(3) . . ?
C15 N6 C43 118(3) . . ?
N28 C18 H18 127.4 . . ?
N28 C18 C9 105(4) . . ?
C9 C18 H18 127.4 . . ?
N26 C20 N30 114(3) . . ?
N26 C20 C57 116(3) . . ?
N30 C20 C57 129(3) . . ?
N8 C22 H22 124.6 . . ?
N8 C22 C49 111(4) . . ?
C49 C22 H22 124.6 . . ?
C16 N4 Fe1 106(3) . . ?
C26 N4 Fe1 143(3) . . ?
C26 N4 C16 111(4) . . ?
C8 N7 H7A 128.4 . . ?
C44 N7 C8 103(3) . . ?
C44 N7 H7A 128.4 . . ?
N17 C24 H24 129.6 . . ?
N17 C24 C48 101(3) . . ?
C48 C24 H24 129.6 . . ?
N4 C26 H26 124.3 . . ?
N4 C26 C31 111(4) . . ?
C31 C26 H26 124.3 . . ?
N5 C28 C36 120.0 . . ?
N5 C28 C15 103(2) . . ?
C36 C28 C15 137(2) . . ?
C28 N5 Fe1 121.4(13) . . ?
C30 N5 Fe1 118.6(13) . . ?
C30 N5 C28 120.0 . . ?
N5 C30 C16 106(2) . . ?
N5 C30 C32 120.0 . . ?
C32 C30 C16 134(2) . . ?
C30 C32 H32 120.0 . . ?
C30 C32 C34 120.0 . . ?
C34 C32 H32 120.0 . . ?
C32 C34 I2 125.1(12) . . ?
C32 C34 C36 120.0 . . ?
C36 C34 I2 114.9(12) . . ?
C28 C36 H36 120.0 . . ?
C34 C36 C28 120.0 . . ?
C34 C36 H36 120.0 . . ?
C12 N8 C22 105(3) . . ?
C12 N8 H8A 127.7 . . ?
C22 N8 H8A 127.7 . . ?
C1 C38 H38 127.0 . . ?
N29 C38 C1 106(3) . . ?
N29 C38 H38 127.0 . . ?
N17 C40 C17 128(4) . . ?
N17 C40 N11 113(3) . . ?
C17 C40 N11 119(4) . . ?
C18 N28 H28 125.6 . . ?
C21 N28 C18 109(3) . . ?
C21 N28 H28 125.6 . . ?
N10 C42 H42 125.0 . . ?
N10 C42 C43 110(4) . . ?
C43 C42 H42 125.0 . . ?
N3 C44 N7 111(3) . . ?
N3 C44 C37 118(3) . . ?
N7 C44 C37 131(3) . . ?
N3 C46 H46 126.3 . . ?
C8 C46 N3 107(3) . . ?
C8 C46 H46 126.3 . . ?
C16 N9 H9A 125.8 . . ?
C16 N9 C31 108(3) . . ?
C31 N9 H9A 125.8 . . ?
C24 C48 H48 124.4 . . ?
C24 C48 N11 111(3) . . ?
N11 C48 H48 124.4 . . ?
C52 C50 I4 121.8(14) . . ?
C52 C50 C58 120.0 . . ?
C58 C50 I4 118.2(14) . . ?
C50 C52 H52 120.0 . . ?
C54 C52 C50 120.0 . . ?
C54 C52 H52 120.0 . . ?
C52 C54 N15 120.0 . . ?
C52 C54 C60 127(2) . . ?
N15 C54 C60 113(2) . . ?
C54 N15 Fe2 119.2(14) . . ?
C54 N15 C56 120.0 . . ?
C56 N15 Fe2 120.8(14) . . ?
N15 C56 C25 111(3) . . ?
C58 C56 N15 120.0 . . ?
C58 C56 C25 129(3) . . ?
C50 C58 H58 120.0 . . ?
C56 C58 C50 120.0 . . ?
C56 C58 H58 120.0 . . ?
N20 C60 C54 126(4) . . ?
N20 C60 N16 118(4) . . ?
N16 C60 C54 116(4) . . ?
C62 N12 Fe2 121.7(14) . . ?
C62 N12 C17 120.0 . . ?
C17 N12 Fe2 118.3(15) . . ?
N12 C62 C2 108(3) . . ?
C64 C62 N12 120.0 . . ?
C64 C62 C2 132(2) . . ?
C62 C64 H64 120.0 . . ?
C62 C64 C66 120.0 . . ?
C66 C64 H64 120.0 . . ?
C64 C66 I3 117.3(15) . . ?
C33 C66 I3 122.7(15) . . ?
C33 C66 C64 120.0 . . ?
C66 C33 H33 120.0 . . ?
C66 C33 C17 120.0 . . ?
C17 C33 H33 120.0 . . ?
C40 C17 N12 113(3) . . ?
C40 C17 C33 127(3) . . ?
C33 C17 N12 120.0 . . ?
C40 N11 Fe2 114(2) . . ?
C40 N11 C48 99(3) . . ?
C48 N11 Fe2 147(3) . . ?
N27 C35 H35 128.8 . . ?
N27 C35 C61 102(3) . . ?
C61 C35 H35 128.8 . . ?
N23 C9 C18 115(3) . . ?
N23 C9 H9 122.7 . . ?
C18 C9 H9 122.7 . . ?
C19 C37 C44 131.4(19) . . ?
C19 C37 N2 120.0 . . ?
N2 C37 C44 108.6(19) . . ?
C37 C19 H19 120.0 . . ?
C39 C19 C37 120.0 . . ?
C39 C19 H19 120.0 . . ?
C19 C39 I1 120.0(11) . . ?
C19 C39 C5 120.0 . . ?
C5 C39 I1 119.8(11) . . ?
C39 C5 H5 120.0 . . ?
C41 C5 C39 120.0 . . ?
C41 C5 H5 120.0 . . ?
C5 C41 C12 129.4(19) . . ?
C5 C41 N2 120.0 . . ?
N2 C41 C12 109.8(19) . . ?
C37 N2 Fe1 119.6(11) . . ?
C41 N2 Fe1 120.2(11) . . ?
C41 N2 C37 120.0 . . ?
N23 C21 C23 116(3) . . ?
N28 C21 N23 114(3) . . ?
N28 C21 C23 131(3) . . ?
C6 N27 H27 125.6 . . ?
C35 N27 C6 109(3) . . ?
C35 N27 H27 125.6 . . ?
C60 N16 Fe2 116(3) . . ?
C60 N16 C59 97(3) . . ?
C59 N16 Fe2 147(3) . . ?
N6 C43 C42 99(3) . . ?
N6 C43 H43 130.4 . . ?
C42 C43 H43 130.4 . . ?
C45 C11 I5 115.5(11) . . ?
C45 C11 C3 120.0 . . ?
C3 C11 I5 124.4(11) . . ?
C11 C45 H45 120.0 . . ?
C11 C45 C23 120.0 . . ?
C23 C45 H45 120.0 . . ?
C45 C23 C21 132.6(19) . . ?
C45 C23 N22 120.0 . . ?
N22 C23 C21 107.4(19) . . ?
C23 N22 Fe3 119.9(12) . . ?
C23 N22 C47 120.0 . . ?
C47 N22 Fe3 120.1(12) . . ?
N22 C47 C6 103.5(19) . . ?
C3 C47 C6 136.5(19) . . ?
C3 C47 N22 120.0 . . ?
C11 C3 H3 120.0 . . ?
C47 C3 C11 120.0 . . ?
C47 C3 H3 120.0 . . ?
N1 C49 H49 126.6 . . ?
C22 C49 N1 107(4) . . ?
C22 C49 H49 126.6 . . ?
C56 C25 N14 121(4) . . ?
N19 C25 N14 114(4) . . ?
N19 C25 C56 125(4) . . ?
N20 C51 H51 122.2 . . ?
N20 C51 C59 116(4) . . ?
C59 C51 H51 122.2 . . ?
C63 N13 Fe2 134(3) . . ?
C2 N13 Fe2 116(3) . . ?
C2 N13 C63 109(4) . . ?
C63 C13 H13 122.1 . . ?
C63 C13 N18 116(4) . . ?
N18 C13 H13 122.1 . . ?
C27 C53 C14 131(2) . . ?
C27 C53 N25 120.0 . . ?
N25 C53 C14 109(2) . . ?
C53 C27 H27A 120.0 . . ?
C55 C27 C53 120.0 . . ?
C55 C27 H27A 120.0 . . ?
C27 C55 I6 118.8(12) . . ?
C27 C55 C7 120.0 . . ?
C7 C55 I6 121.2(12) . . ?
C55 C7 H7 120.0 . . ?
C57 C7 C55 120.0 . . ?
C57 C7 H7 120.0 . . ?
C7 C57 C20 131(2) . . ?
C7 C57 N25 120.0 . . ?
N25 C57 C20 109(2) . . ?
C53 N25 Fe3 120.8(13) . . ?
C57 N25 Fe3 118.9(12) . . ?
C57 N25 C53 120.0 . . ?
N19 C29 H29A 124.5 . . ?
N19 C29 C65 111(4) . . ?
C65 C29 H29A 124.5 . . ?
C25 N19 C29 102(4) . . ?
C25 N19 H19A 128.9 . . ?
C29 N19 H19A 128.9 . . ?
N16 C59 H59 126.4 . . ?
C51 C59 N16 107(4) . . ?
C51 C59 H59 126.4 . . ?
N10 C15 C28 127(3) . . ?
N6 C15 N10 106(3) . . ?
N6 C15 C28 127(4) . . ?
N21 C61 H61 124.5 . . ?
C35 C61 N21 111(3) . . ?
C35 C61 H61 124.5 . . ?
C26 C31 N9 102(4) . . ?
C26 C31 H31 128.9 . . ?
N9 C31 H31 128.9 . . ?
N13 C63 H63 130.6 . . ?
C13 C63 N13 99(4) . . ?
C13 C63 H63 130.6 . . ?
N13 C2 C62 121(4) . . ?
N13 C2 N18 120(5) . . ?
N18 C2 C62 119(4) . . ?
C13 N18 H18A 131.8 . . ?
C2 N18 C13 96(4) . . ?
C2 N18 H18A 131.8 . . ?
N14 C65 C29 105(4) . . ?
N14 C65 H65 127.4 . . ?
C29 C65 H65 127.4 . . ?
H3A O3 H3B 118.6 . . ?
H2A O2 H2B 101.9 . . ?
H1A O1 H1A 0.0 . . ?
H1A O1 H1B 106.1 . . ?
H1A O1 H1B 106.1 . . ?
H1B O1 H1A 106.1 . . ?
H1B O1 H1A 106.1 . . ?
H1B O1 H1B 0.0 . . ?

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
I6 C55 C7 C57 -177.3(16) . . . . ?
I1 C39 C5 C41 176.0(18) . . . . ?
I3 C66 C33 C17 -177.9(18) . . . . ?
I2 C34 C36 C28 -179.8(13) . . . . ?
I5 C11 C45 C23 177.3(13) . . . . ?
I5 C11 C3 C47 -177.0(15) . . . . ?
I4 C50 C52 C54 178.5(18) . . . . ?
I4 C50 C58 C56 -178.6(18) . . . . ?
Fe3 N21 C6 N27 -180(3) . . . . ?
Fe3 N21 C6 C47 2(4) . . . . ?
Fe3 N21 C61 C35 -177(3) . . . . ?
Fe3 N23 C9 C18 177(3) . . . . ?
Fe3 N23 C21 N28 -177(3) . . . . ?
Fe3 N23 C21 C23 2(4) . . . . ?
Fe3 N26 C10 C4 172(3) . . . . ?
Fe3 N26 C20 N30 -173(3) . . . . ?
Fe3 N26 C20 C57 -1(4) . . . . ?
Fe3 N24 C14 N29 -179(3) . . . . ?
Fe3 N24 C14 C53 0(4) . . . . ?
Fe3 N22 C47 C6 2(2) . . . . ?
Fe3 N22 C47 C3 -178.9(14) . . . . ?
Fe1 N3 C44 N7 -178(3) . . . . ?
Fe1 N3 C44 C37 7(5) . . . . ?
Fe1 N3 C46 C8 172(3) . . . . ?
Fe1 N1 C12 N8 180(3) . . . . ?
Fe1 N1 C12 C41 2(4) . . . . ?
Fe1 N1 C49 C22 174(3) . . . . ?
Fe1 N6 C43 C42 -179(2) . . . . ?
Fe1 N6 C15 N10 -178(2) . . . . ?
Fe1 N6 C15 C28 3(4) . . . . ?
Fe1 N4 C26 C31 -180(3) . . . . ?
Fe1 N5 C30 C16 -2(2) . . . . ?
Fe1 N5 C30 C32 179.7(14) . . . . ?
Fe2 N14 C25 C56 -1(5) . . . . ?
Fe2 N14 C25 N19 178(4) . . . . ?
Fe2 N14 C65 C29 -173(4) . . . . ?
Fe2 N15 C56 C58 -177.3(17) . . . . ?
Fe2 N15 C56 C25 7(3) . . . . ?
Fe2 N12 C62 C64 179.4(17) . . . . ?
Fe2 N12 C62 C2 5(3) . . . . ?
Fe2 N12 C17 C40 1(2) . . . . ?
Fe2 N12 C17 C33 -179.4(16) . . . . ?
Fe2 N16 C59 C51 -171(4) . . . . ?
Fe2 N13 C63 C13 -172(4) . . . . ?
Fe2 N13 C2 C62 1(6) . . . . ?
Fe2 N13 C2 N18 177(4) . . . . ?
N21 Fe3 N25 C53 -88.2(15) . . . . ?
N21 Fe3 N25 C57 98.2(14) . . . . ?
N21 C6 N27 C35 -3(5) . . . . ?
N21 C6 C47 N22 -3(4) . . . . ?
N21 C6 C47 C3 179(2) . . . . ?
N23 Fe3 N25 C53 90.5(15) . . . . ?
N23 Fe3 N25 C57 -83.1(15) . . . . ?
N23 C21 C23 C45 180(2) . . . . ?
N23 C21 C23 N22 -2(3) . . . . ?
N3 Fe1 N2 C37 6.7(15) . . . . ?
N3 Fe1 N2 C41 -178.4(16) . . . . ?
N3 C44 C37 C19 179(3) . . . . ?
N3 C44 C37 N2 -2(4) . . . . ?
N26 Fe3 N25 C53 179.4(15) . . . . ?
N26 Fe3 N25 C57 5.8(14) . . . . ?
N26 C20 C57 C7 -176(2) . . . . ?
N26 C20 C57 N25 5(4) . . . . ?
N14 C25 N19 C29 -5(6) . . . . ?
C1 N24 C14 N29 1(4) . . . . ?
C1 N24 C14 C53 179(3) . . . . ?
N1 Fe1 N2 C37 -171.0(16) . . . . ?
N1 Fe1 N2 C41 3.9(15) . . . . ?
N1 C12 N8 C22 7(5) . . . . ?
N1 C12 C41 C5 171(2) . . . . ?
N1 C12 C41 N2 1(4) . . . . ?
N30 C4 C10 N26 0(5) . . . . ?
N30 C20 C57 C7 -5(6) . . . . ?
N30 C20 C57 N25 176(4) . . . . ?
C4 N30 C20 N26 -3(5) . . . . ?
C4 N30 C20 C57 -174(4) . . . . ?
C6 N21 C61 C35 2(4) . . . . ?
C6 C47 C3 C11 178(3) . . . . ?
C8 N7 C44 N3 5(5) . . . . ?
C8 N7 C44 C37 180(4) . . . . ?
C10 N26 C20 N30 3(5) . . . . ?
C10 N26 C20 C57 175(3) . . . . ?
C12 N1 C49 C22 -2(4) . . . . ?
C12 C41 N2 Fe1 -4(2) . . . . ?
C12 C41 N2 C37 171(2) . . . . ?
N29 C14 C53 C27 -9(6) . . . . ?
N29 C14 C53 N25 178(4) . . . . ?
N24 Fe3 N25 C53 -0.2(14) . . . . ?
N24 Fe3 N25 C57 -173.8(15) . . . . ?
N24 C1 C38 N29 -9(4) . . . . ?
N24 C14 C53 C27 173(2) . . . . ?
N24 C14 C53 N25 0(4) . . . . ?
N20 C60 N16 Fe2 177(3) . . . . ?
N20 C60 N16 C59 0(5) . . . . ?
N20 C51 C59 N16 -7(5) . . . . ?
N10 C42 C43 N6 -8(4) . . . . ?
C14 N29 C38 C1 10(4) . . . . ?
C14 C53 C27 C55 -172(3) . . . . ?
C14 C53 N25 Fe3 0(2) . . . . ?
C14 C53 N25 C57 174(2) . . . . ?
N17 C24 C48 N11 -17(4) . . . . ?
N17 C40 C17 N12 176(4) . . . . ?
N17 C40 C17 C33 -3(6) . . . . ?
N17 C40 N11 Fe2 180(3) . . . . ?
N17 C40 N11 C48 0(4) . . . . ?
C16 N4 C26 C31 1(5) . . . . ?
C16 C30 C32 C34 -178(3) . . . . ?
C16 N9 C31 C26 3(4) . . . . ?
N6 Fe1 N2 C37 -81.0(14) . . . . ?
N6 Fe1 N2 C41 93.9(14) . . . . ?
C18 N28 C21 N23 -3(5) . . . . ?
C18 N28 C21 C23 178(3) . . . . ?
C20 N26 C10 C4 -2(4) . . . . ?
C20 N30 C4 C10 1(5) . . . . ?
C20 C57 N25 Fe3 -7(2) . . . . ?
C20 C57 N25 C53 179(2) . . . . ?
N4 Fe1 N2 C37 98.2(14) . . . . ?
N4 Fe1 N2 C41 -87.0(15) . . . . ?
N4 C16 C30 N5 4(4) . . . . ?
N4 C16 C30 C32 -178(3) . . . . ?
N4 C16 N9 C31 -3(4) . . . . ?
N4 C26 C31 N9 -2(4) . . . . ?
N7 C8 C46 N3 6(5) . . . . ?
N7 C44 C37 C19 4(6) . . . . ?
N7 C44 C37 N2 -176(4) . . . . ?
C24 N17 C40 C17 176(3) . . . . ?
C24 N17 C40 N11 -11(5) . . . . ?
C24 C48 N11 Fe2 -169(3) . . . . ?
C24 C48 N11 C40 11(4) . . . . ?
C28 N5 C30 C16 178(2) . . . . ?
C28 N5 C30 C32 0.0 . . . . ?
N5 C28 C36 C34 0.0 . . . . ?
N5 C28 C15 N10 178(3) . . . . ?
N5 C28 C15 N6 -4(4) . . . . ?
N5 C30 C32 C34 0.0 . . . . ?
C30 C16 N4 Fe1 -3(4) . . . . ?
C30 C16 N4 C26 177(3) . . . . ?
C30 C16 N9 C31 -178(3) . . . . ?
C30 C32 C34 I2 179.8(14) . . . . ?
C30 C32 C34 C36 0.0 . . . . ?
C32 C34 C36 C28 0.0 . . . . ?
C36 C28 N5 Fe1 -179.6(14) . . . . ?
C36 C28 N5 C30 0.0 . . . . ?
C36 C28 C15 N10 0(5) . . . . ?
C36 C28 C15 N6 179(2) . . . . ?
N8 C12 C41 C5 -7(6) . . . . ?
N8 C12 C41 N2 -176(4) . . . . ?
N8 C22 C49 N1 6(5) . . . . ?
C38 C1 N24 Fe3 -176(3) . . . . ?
C38 C1 N24 C14 5(4) . . . . ?
C38 N29 C14 N24 -7(4) . . . . ?
C38 N29 C14 C53 175(4) . . . . ?
C40 N17 C24 C48 17(4) . . . . ?
N28 C18 C9 N23 0(5) . . . . ?
N28 C21 C23 C45 -1(5) . . . . ?
N28 C21 C23 N22 178(4) . . . . ?
C42 N10 C15 N6 -4(4) . . . . ?
C42 N10 C15 C28 175(3) . . . . ?
C44 N3 C46 C8 -3(5) . . . . ?
C44 C37 C19 C39 180(3) . . . . ?
C44 C37 N2 Fe1 -5(2) . . . . ?
C44 C37 N2 C41 -180(2) . . . . ?
C46 N3 C44 N7 -1(5) . . . . ?
C46 N3 C44 C37 -177(3) . . . . ?
C46 C8 N7 C44 -6(5) . . . . ?
N9 C16 N4 Fe1 -178(2) . . . . ?
N9 C16 N4 C26 1(5) . . . . ?
N9 C16 C30 N5 178(3) . . . . ?
N9 C16 C30 C32 -4(5) . . . . ?
C50 C52 C54 N15 0.0 . . . . ?
C50 C52 C54 C60 175(3) . . . . ?
C52 C50 C58 C56 0.0 . . . . ?
C52 C54 N15 Fe2 177.3(17) . . . . ?
C52 C54 N15 C56 0.0 . . . . ?
C52 C54 C60 N20 5(6) . . . . ?
C52 C54 C60 N16 -173(2) . . . . ?
C54 N15 C56 C58 0.0 . . . . ?
C54 N15 C56 C25 -176(3) . . . . ?
C54 C60 N16 Fe2 -5(5) . . . . ?
C54 C60 N16 C59 179(3) . . . . ?
N15 C54 C60 N20 -180(4) . . . . ?
N15 C54 C60 N16 2(4) . . . . ?
N15 C56 C58 C50 0.0 . . . . ?
N15 C56 C25 N14 -4(5) . . . . ?
N15 C56 C25 N19 178(4) . . . . ?
C56 C25 N19 C29 174(5) . . . . ?
C58 C50 C52 C54 0.0 . . . . ?
C58 C56 C25 N14 -179(3) . . . . ?
C58 C56 C25 N19 2(7) . . . . ?
C60 N20 C51 C59 7(5) . . . . ?
C60 C54 N15 Fe2 2(2) . . . . ?
C60 C54 N15 C56 -176(3) . . . . ?
C60 N16 C59 C51 4(4) . . . . ?
N12 C62 C64 C66 0.0 . . . . ?
N12 C62 C2 N13 -4(5) . . . . ?
N12 C62 C2 N18 -179(4) . . . . ?
C62 N12 C17 C40 -180(3) . . . . ?
C62 N12 C17 C33 0.0 . . . . ?
C62 C64 C66 I3 178.0(17) . . . . ?
C62 C64 C66 C33 0.0 . . . . ?
C62 C2 N18 C13 171(4) . . . . ?
C64 C62 C2 N13 -177(3) . . . . ?
C64 C62 C2 N18 7(6) . . . . ?
C64 C66 C33 C17 0.0 . . . . ?
C66 C33 C17 C40 180(3) . . . . ?
C66 C33 C17 N12 0.0 . . . . ?
C17 C40 N11 Fe2 -7(4) . . . . ?
C17 C40 N11 C48 173(3) . . . . ?
C17 N12 C62 C64 0.0 . . . . ?
C17 N12 C62 C2 -175(3) . . . . ?
N11 C40 C17 N12 4(4) . . . . ?
N11 C40 C17 C33 -176(2) . . . . ?
C9 N23 C21 N28 2(4) . . . . ?
C9 N23 C21 C23 -178(3) . . . . ?
C9 C18 N28 C21 2(5) . . . . ?
C37 C19 C39 I1 -176.0(18) . . . . ?
C37 C19 C39 C5 0.0 . . . . ?
C19 C37 N2 Fe1 174.9(17) . . . . ?
C19 C37 N2 C41 0.0 . . . . ?
C19 C39 C5 C41 0.0 . . . . ?
C39 C5 C41 C12 -169(3) . . . . ?
C39 C5 C41 N2 0.0 . . . . ?
C5 C41 N2 Fe1 -174.9(17) . . . . ?
C5 C41 N2 C37 0.0 . . . . ?
C41 C12 N8 C22 -175(4) . . . . ?
N2 C37 C19 C39 0.0 . . . . ?
C21 N23 C9 C18 -1(4) . . . . ?
C21 C23 N22 Fe3 0(2) . . . . ?
C21 C23 N22 C47 -179(2) . . . . ?
N27 C6 C47 N22 179(3) . . . . ?
N27 C6 C47 C3 1(5) . . . . ?
N27 C35 C61 N21 -3(4) . . . . ?
C43 N6 C15 N10 -1(5) . . . . ?
C43 N6 C15 C28 180(3) . . . . ?
C11 C45 C23 C21 178(3) . . . . ?
C11 C45 C23 N22 0.0 . . . . ?
C45 C11 C3 C47 0.0 . . . . ?
C45 C23 N22 Fe3 178.9(14) . . . . ?
C45 C23 N22 C47 0.0 . . . . ?
C23 N22 C47 C6 -179(2) . . . . ?
C23 N22 C47 C3 0.0 . . . . ?
N22 C47 C3 C11 0.0 . . . . ?
C47 C6 N27 C35 175(3) . . . . ?
C3 C11 C45 C23 0.0 . . . . ?
C49 N1 C12 N8 -4(5) . . . . ?
C49 N1 C12 C41 178(3) . . . . ?
C49 C22 N8 C12 -8(5) . . . . ?
C25 N14 C65 C29 8(6) . . . . ?
C25 C56 C58 C50 175(4) . . . . ?
C51 N20 C60 C54 178(4) . . . . ?
C51 N20 C60 N16 -4(5) . . . . ?
N13 C2 N18 C13 -4(6) . . . . ?
C53 C27 C55 I6 177.3(15) . . . . ?
C53 C27 C55 C7 0.0 . . . . ?
C27 C53 N25 Fe3 -173.6(16) . . . . ?
C27 C53 N25 C57 0.0 . . . . ?
C27 C55 C7 C57 0.0 . . . . ?
C55 C7 C57 C20 -179(3) . . . . ?
C55 C7 C57 N25 0.0 . . . . ?
C7 C57 N25 Fe3 173.7(16) . . . . ?
C7 C57 N25 C53 0.0 . . . . ?
N25 C53 C27 C55 0.0 . . . . ?
N19 C29 C65 N14 -11(6) . . . . ?
C15 N10 C42 C43 8(4) . . . . ?
C15 N6 C43 C42 5(4) . . . . ?
C15 C28 N5 Fe1 2(2) . . . . ?
C15 C28 N5 C30 -178(2) . . . . ?
C15 C28 C36 C34 178(3) . . . . ?
C61 N21 C6 N27 1(4) . . . . ?
C61 N21 C6 C47 -177(3) . . . . ?
C61 C35 N27 C6 4(4) . . . . ?
C63 N13 C2 C62 -172(4) . . . . ?
C63 N13 C2 N18 4(6) . . . . ?
C63 C13 N18 C2 4(6) . . . . ?
C2 C62 C64 C66 173(4) . . . . ?
C2 N13 C63 C13 -1(5) . . . . ?
N18 C13 C63 N13 -2(5) . . . . ?
C65 N14 C25 C56 179(4) . . . . ?
C65 N14 C25 N19 -2(6) . . . . ?
C65 C29 N19 C25 10(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 667Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[H2O] per Asymmetric Unit 
which account for 90 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.059 0.575 -0.545 666.9 94.4 '9 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Fe-S-QNO
_database_code_depnum_ccdc_archive 'CCDC 2468133'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2025-06-28 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2025-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe I2 N10, C7 H14 N O, 3(C2 H3 N)'
_chemical_formula_sum            'C35 H35 Fe I2 N14 O'
_chemical_formula_weight         977.42
_chemical_absolute_configuration rmad
_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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5040(14)
_cell_length_b                   14.0949(11)
_cell_length_c                   22.028(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3882.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.023
_cell_measurement_theta_min      2.347
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.1132 after correction.
The Ratio of minimum to maximum transmission is 0.4219.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23451
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5643
_reflns_number_total             6840
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -2.636
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 
;
 Flack x determined using 1869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1945P)²+70.2836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.3124
_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. Uiso/Uaniso restraints and constraints
N3 \\sim N8 \\sim C8 \\sim C9 \\sim C12 \\sim C14 \\sim C20 \\sim C22 \\sim C24
\\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N9 \\sim C1 \\sim C4 \\sim C6 \\sim C16 \\sim C28 \\sim C30 \\sim C34: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 N11(H11), C27(H27), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C13(H13a,H13b), C19(H19a,H19b), C29(H29a,H29b), C31(H31a,H31b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C18(H18), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C28(H28), C30(H30)
3.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C2(H2a,H2b,H2c)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
I1 I 0.7332(2) -0.10727(13) 0.58808(9) 0.0503(7) Uani 1 1 d . . . . .
I2 I 1.08758(14) 0.78991(11) 0.53280(8) 0.0313(5) Uani 1 1 d . . . . .
Fe1 Fe 0.8991(3) 0.3436(2) 0.55795(14) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.8360(17) 0.3524(14) 0.6371(9) 0.024(4) Uani 1 1 d . . . . .
N2 N 0.8485(14) 0.2158(14) 0.5646(8) 0.018(4) Uani 1 1 d . . . . .
N3 N 0.9464(16) 0.2948(14) 0.4791(9) 0.025(4) Uani 1 1 d . U . . .
N4 N 0.7728(17) 0.4001(14) 0.5224(9) 0.024(4) Uani 1 1 d . . . . .
N5 N 0.9487(16) 0.4716(13) 0.5496(8) 0.021(4) Uani 1 1 d . . . . .
N6 N 1.0386(16) 0.3258(13) 0.5929(9) 0.021(4) Uani 1 1 d . . . . .
N7 N 0.747(2) 0.2749(15) 0.7133(9) 0.033(5) Uani 1 1 d . . . . .
N8 N 0.9597(17) 0.1670(15) 0.4180(9) 0.026(4) Uani 1 1 d . U . . .
N9 N 0.6926(16) 0.5324(13) 0.4858(9) 0.020(4) Uani 1 1 d . U . . .
N10 N 1.1987(18) 0.3955(15) 0.6149(9) 0.029(5) Uani 1 1 d . . . . .
C1 C 0.8821(18) 0.5379(15) 0.5272(10) 0.020(4) Uani 1 1 d . U . . .
C3 C 1.198(3) 0.3039(19) 0.6326(14) 0.041(7) Uani 1 1 d . . . . .
H3 H 1.257762 0.273307 0.651051 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7831(19) 0.4961(14) 0.5096(10) 0.018(4) Uani 1 1 d . U . . .
C5 C 1.105(2) 0.2611(17) 0.6212(11) 0.026(5) Uani 1 1 d . . . . .
H5 H 1.087301 0.197256 0.630841 0.031 Uiso 1 1 calc R U . . .
C6 C 1.048(2) 0.4894(17) 0.5697(11) 0.024(4) Uani 1 1 d . U . . .
C8 C 1.010(2) 0.2423(18) 0.3930(11) 0.027(4) Uani 1 1 d . U . . .
H8 H 1.045195 0.241560 0.354772 0.032 Uiso 1 1 calc R U . . .
C9 C 0.798(2) 0.1900(17) 0.6174(10) 0.025(5) Uani 1 1 d . U . . .
C10 C 0.6260(19) 0.4579(16) 0.4815(11) 0.022(5) Uani 1 1 d . . . . .
H10 H 0.554973 0.461143 0.466226 0.027 Uiso 1 1 calc R U . . .
C11 C 0.793(2) 0.2687(18) 0.6590(11) 0.026(5) Uani 1 1 d . . . . .
C12 C 0.8636(19) 0.1543(17) 0.5195(11) 0.023(4) Uani 1 1 d . U . . .
C14 C 0.782(2) 0.0344(16) 0.5774(11) 0.024(4) Uani 1 1 d . U . . .
C16 C 1.101(2) 0.4079(16) 0.5929(10) 0.022(4) Uani 1 1 d . U . . .
C18 C 0.675(2) 0.3740(18) 0.5025(9) 0.025(5) Uani 1 1 d . . . . .
H18 H 0.645989 0.311871 0.502551 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9243(18) 0.2026(16) 0.4689(10) 0.023(3) Uani 1 1 d . U . . .
C21 C 0.818(3) 0.415(2) 0.6847(12) 0.036(7) Uani 1 1 d . . . . .
H21 H 0.839745 0.479530 0.685573 0.043 Uiso 1 1 calc R U . . .
C22 C 1.004(2) 0.3196(17) 0.4302(11) 0.025(4) Uani 1 1 d . U . . .
H22 H 1.034271 0.380149 0.422689 0.029 Uiso 1 1 calc R U . . .
C24 C 0.764(2) 0.0970(16) 0.6247(10) 0.023(4) Uani 1 1 d . U . . .
H24 H 0.728543 0.077123 0.660810 0.028 Uiso 1 1 calc R U . . .
C25 C 0.766(3) 0.369(2) 0.7297(12) 0.038(7) Uani 1 1 d . . . . .
H25 H 0.745225 0.396641 0.767133 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8295(19) 0.0623(16) 0.5233(11) 0.022(4) Uani 1 1 d . U . . .
H26 H 0.837813 0.019461 0.490352 0.026 Uiso 1 1 calc R U . . .
C28 C 0.918(2) 0.6327(15) 0.5229(10) 0.022(4) Uani 1 1 d . U . . .
H28 H 0.873986 0.681822 0.507430 0.027 Uiso 1 1 calc R U . . .
C30 C 1.087(2) 0.5835(15) 0.5658(11) 0.026(4) Uani 1 1 d . U . . .
H30 H 1.156515 0.599184 0.579368 0.031 Uiso 1 1 calc R U . . .
C34 C 1.0223(19) 0.6502(15) 0.5424(11) 0.022(4) Uani 1 1 d . U . . .
O1 O 0.7824(17) 0.8667(14) 0.2953(11) 0.046(5) Uani 1 1 d . . . . .
H1 H 0.757463 0.815254 0.282324 0.069 Uiso 1 1 calc R U . . .
N11 N 0.9724(18) 0.9893(15) 0.3613(9) 0.027(5) Uani 1 1 d . . . . .
H11 H 0.971172 1.049418 0.385388 0.032 Uiso 1 1 calc R U . . .
C7 C 1.075(3) 0.940(2) 0.3719(15) 0.043(7) Uani 1 1 d . . . . .
H7A H 1.090289 0.937569 0.415968 0.052 Uiso 1 1 calc R U . . .
H7B H 1.133668 0.975042 0.351639 0.052 Uiso 1 1 calc R U . . .
C13 C 1.065(3) 0.836(2) 0.3448(17) 0.055(9) Uani 1 1 d . . . . .
H13A H 1.131837 0.816735 0.324291 0.066 Uiso 1 1 calc R U . . .
H13B H 1.048515 0.789454 0.377273 0.066 Uiso 1 1 calc R U . . .
C19 C 0.882(3) 0.9306(19) 0.3794(13) 0.041(8) Uani 1 1 d . . . . .
H19A H 0.815921 0.968986 0.379985 0.050 Uiso 1 1 calc R U . . .
H19B H 0.894194 0.904909 0.420676 0.050 Uiso 1 1 calc R U . . .
C27 C 0.975(3) 0.842(2) 0.3007(14) 0.048(8) Uani 1 1 d . . . . .
H27 H 0.974813 0.782214 0.276324 0.057 Uiso 1 1 calc R U . . .
C29 C 0.988(3) 0.923(3) 0.2577(14) 0.055(10) Uani 1 1 d . . . . .
H29A H 0.937659 0.916659 0.223313 0.066 Uiso 1 1 calc R U . . .
H29B H 1.061898 0.924589 0.241491 0.066 Uiso 1 1 calc R U . . .
C31 C 0.964(3) 1.013(3) 0.2939(13) 0.059(11) Uani 1 1 d . . . . .
H31A H 1.016552 1.063526 0.283333 0.070 Uiso 1 1 calc R U . . .
H31B H 0.891672 1.036833 0.284232 0.070 Uiso 1 1 calc R U . . .
C32 C 0.871(2) 0.8482(18) 0.3334(12) 0.030(6) Uani 1 1 d . . . . .
H32 H 0.857962 0.787703 0.356020 0.036 Uiso 1 1 calc R U . . .
N12 N 0.985(3) 0.524(3) 0.8294(18) 0.079(11) Uani 1 1 d . . . . .
C17 C 1.034(4) 0.496(3) 0.7919(19) 0.060(10) Uani 1 1 d . . . . .
C33 C 1.109(4) 0.458(3) 0.7467(18) 0.071(12) Uani 1 1 d . . . . .
H33A H 1.069080 0.435887 0.711278 0.107 Uiso 1 1 calc R U . . .
H33B H 1.149348 0.405650 0.764455 0.107 Uiso 1 1 calc R U . . .
H33C H 1.158645 0.508598 0.734272 0.107 Uiso 1 1 calc R U . . .
N13 N 0.913(4) 0.590(3) 0.3650(16) 0.089(13) Uani 1 1 d . . . . .
C23 C 0.861(3) 0.525(2) 0.3614(15) 0.044(7) Uani 1 1 d . . . . .
C35 C 0.787(2) 0.449(2) 0.3584(11) 0.038(7) Uani 1 1 d . . . . .
H35A H 0.774371 0.431407 0.315814 0.056 Uiso 1 1 calc R U . . .
H35B H 0.719039 0.468218 0.376944 0.056 Uiso 1 1 calc R U . . .
H35C H 0.815291 0.393561 0.380252 0.056 Uiso 1 1 calc R U . . .
N14 N 1.334(4) 0.838(3) 0.298(3) 0.110(17) Uani 1 1 d . . . . .
C2 C 1.520(4) 0.777(4) 0.2861(19) 0.079(13) Uani 1 1 d . . . . .
H2A H 1.535406 0.727448 0.316272 0.118 Uiso 1 1 calc R U . . .
H2B H 1.570448 0.829513 0.291426 0.118 Uiso 1 1 calc R U . . .
H2C H 1.528564 0.750194 0.245199 0.118 Uiso 1 1 calc R U . . .
C15 C 1.421(4) 0.808(2) 0.2933(17) 0.057(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C14 2.10(2) . ?
I2 C34 2.14(2) . ?
Fe1 N1 1.92(2) . ?
Fe1 N2 1.92(2) . ?
Fe1 N3 1.96(2) . ?
Fe1 N4 1.93(2) . ?
Fe1 N5 1.92(2) . ?
Fe1 N6 1.92(2) . ?
N1 C11 1.39(3) . ?
N1 C21 1.39(3) . ?
N2 C9 1.37(3) . ?
N2 C12 1.33(3) . ?
N3 C20 1.35(3) . ?
N3 C22 1.34(3) . ?
N4 C4 1.39(3) . ?
N4 C18 1.35(3) . ?
N5 C1 1.35(3) . ?
N5 C6 1.35(3) . ?
N6 C5 1.38(3) . ?
N6 C16 1.40(3) . ?
N7 C11 1.33(3) . ?
N7 C25 1.39(4) . ?
N8 C8 1.35(3) . ?
N8 C20 1.31(3) . ?
N9 C4 1.35(3) . ?
N9 C10 1.34(3) . ?
N10 C3 1.35(4) . ?
N10 C16 1.32(3) . ?
C1 C4 1.42(3) . ?
C1 C28 1.41(3) . ?
C3 H3 0.9500 . ?
C3 C5 1.34(4) . ?
C5 H5 0.9500 . ?
C6 C16 1.42(3) . ?
C6 C30 1.41(3) . ?
C8 H8 0.9500 . ?
C8 C22 1.36(4) . ?
C9 C11 1.44(3) . ?
C9 C24 1.39(3) . ?
C10 H10 0.9500 . ?
C10 C18 1.41(3) . ?
C12 C20 1.51(3) . ?
C12 C26 1.37(3) . ?
C14 C24 1.38(3) . ?
C14 C26 1.39(3) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C21 C25 1.35(4) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C34 1.39(3) . ?
C30 H30 0.9500 . ?
C30 C34 1.34(3) . ?
O1 H1 0.8400 . ?
O1 C32 1.41(3) . ?
N11 H11 1.0000 . ?
N11 C7 1.47(4) . ?
N11 C19 1.45(4) . ?
N11 C31 1.53(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C13 1.60(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C27 1.49(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C32 1.55(3) . ?
C27 H27 1.0000 . ?
C27 C29 1.49(5) . ?
C27 C32 1.49(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C31 1.53(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
N12 C17 1.10(5) . ?
C17 C33 1.47(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N13 C23 1.13(5) . ?
C23 C35 1.43(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N14 C15 1.16(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C15 1.33(6) . ?

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
N1 Fe1 N3 162.3(8) . . ?
N1 Fe1 N4 90.3(9) . . ?
N1 Fe1 N6 91.0(9) . . ?
N2 Fe1 N1 81.7(8) . . ?
N2 Fe1 N3 80.6(8) . . ?
N2 Fe1 N4 98.5(8) . . ?
N2 Fe1 N5 178.8(8) . . ?
N2 Fe1 N6 98.4(8) . . ?
N4 Fe1 N3 91.9(8) . . ?
N5 Fe1 N1 99.2(8) . . ?
N5 Fe1 N3 98.5(8) . . ?
N5 Fe1 N4 80.7(8) . . ?
N5 Fe1 N6 82.4(8) . . ?
N6 Fe1 N3 92.0(8) . . ?
N6 Fe1 N4 163.0(8) . . ?
C11 N1 Fe1 115.0(16) . . ?
C11 N1 C21 102(2) . . ?
C21 N1 Fe1 142.6(18) . . ?
C9 N2 Fe1 117.7(16) . . ?
C12 N2 Fe1 120.6(15) . . ?
C12 N2 C9 122(2) . . ?
C20 N3 Fe1 115.2(15) . . ?
C22 N3 Fe1 141.5(18) . . ?
C22 N3 C20 103(2) . . ?
C4 N4 Fe1 114.1(16) . . ?
C18 N4 Fe1 139.4(17) . . ?
C18 N4 C4 106(2) . . ?
C1 N5 Fe1 119.2(15) . . ?
C6 N5 Fe1 116.3(16) . . ?
C6 N5 C1 124(2) . . ?
C5 N6 Fe1 144.2(17) . . ?
C5 N6 C16 102.2(19) . . ?
C16 N6 Fe1 113.6(15) . . ?
C11 N7 C25 103(2) . . ?
C20 N8 C8 102(2) . . ?
C10 N9 C4 104.6(17) . . ?
C16 N10 C3 103(2) . . ?
N5 C1 C4 110.6(19) . . ?
N5 C1 C28 119(2) . . ?
C28 C1 C4 131(2) . . ?
N10 C3 H3 123.8 . . ?
C5 C3 N10 112(3) . . ?
C5 C3 H3 123.8 . . ?
N4 C4 C1 115(2) . . ?
N9 C4 N4 111.8(19) . . ?
N9 C4 C1 132.8(19) . . ?
N6 C5 H5 126.0 . . ?
C3 C5 N6 108(2) . . ?
C3 C5 H5 126.0 . . ?
N5 C6 C16 113(2) . . ?
N5 C6 C30 118(2) . . ?
C30 C6 C16 129(2) . . ?
N8 C8 H8 124.6 . . ?
N8 C8 C22 111(2) . . ?
C22 C8 H8 124.6 . . ?
N2 C9 C11 111(2) . . ?
N2 C9 C24 119(2) . . ?
C24 C9 C11 130(2) . . ?
N9 C10 H10 124.5 . . ?
N9 C10 C18 111(2) . . ?
C18 C10 H10 124.5 . . ?
N1 C11 C9 114(2) . . ?
N7 C11 N1 115(2) . . ?
N7 C11 C9 130(2) . . ?
N2 C12 C20 109(2) . . ?
N2 C12 C26 122(2) . . ?
C26 C12 C20 129(2) . . ?
C24 C14 I1 118.2(16) . . ?
C24 C14 C26 122(2) . . ?
C26 C14 I1 119.3(17) . . ?
N6 C16 C6 114(2) . . ?
N10 C16 N6 114(2) . . ?
N10 C16 C6 132(2) . . ?
N4 C18 C10 106(2) . . ?
N4 C18 H18 127.0 . . ?
C10 C18 H18 127.0 . . ?
N3 C20 C12 114(2) . . ?
N8 C20 N3 116(2) . . ?
N8 C20 C12 129(2) . . ?
N1 C21 H21 125.5 . . ?
C25 C21 N1 109(3) . . ?
C25 C21 H21 125.5 . . ?
N3 C22 C8 108(2) . . ?
N3 C22 H22 126.1 . . ?
C8 C22 H22 126.1 . . ?
C9 C24 H24 121.3 . . ?
C14 C24 C9 117(2) . . ?
C14 C24 H24 121.3 . . ?
N7 C25 H25 124.8 . . ?
C21 C25 N7 110(2) . . ?
C21 C25 H25 124.8 . . ?
C12 C26 C14 117(2) . . ?
C12 C26 H26 121.5 . . ?
C14 C26 H26 121.5 . . ?
C1 C28 H28 121.7 . . ?
C34 C28 C1 117(2) . . ?
C34 C28 H28 121.7 . . ?
C6 C30 H30 120.7 . . ?
C34 C30 C6 119(2) . . ?
C34 C30 H30 120.7 . . ?
C28 C34 I2 119.2(16) . . ?
C30 C34 I2 117.0(17) . . ?
C30 C34 C28 124(2) . . ?
C32 O1 H1 109.5 . . ?
C7 N11 H11 109.0 . . ?
C7 N11 C31 108(3) . . ?
C19 N11 H11 109.0 . . ?
C19 N11 C7 111(2) . . ?
C19 N11 C31 110(2) . . ?
C31 N11 H11 109.0 . . ?
N11 C7 H7A 110.2 . . ?
N11 C7 H7B 110.2 . . ?
N11 C7 C13 108(2) . . ?
H7A C7 H7B 108.5 . . ?
C13 C7 H7A 110.2 . . ?
C13 C7 H7B 110.2 . . ?
C7 C13 H13A 110.9 . . ?
C7 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C27 C13 C7 104(3) . . ?
C27 C13 H13A 110.9 . . ?
C27 C13 H13B 110.9 . . ?
N11 C19 H19A 110.0 . . ?
N11 C19 H19B 110.0 . . ?
N11 C19 C32 109(2) . . ?
H19A C19 H19B 108.3 . . ?
C32 C19 H19A 110.0 . . ?
C32 C19 H19B 110.0 . . ?
C13 C27 H27 107.7 . . ?
C13 C27 C29 112(3) . . ?
C13 C27 C32 110(3) . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C32 111(3) . . ?
C32 C27 H27 107.7 . . ?
C27 C29 H29A 110.4 . . ?
C27 C29 H29B 110.4 . . ?
C27 C29 C31 107(2) . . ?
H29A C29 H29B 108.6 . . ?
C31 C29 H29A 110.4 . . ?
C31 C29 H29B 110.4 . . ?
N11 C31 C29 108(3) . . ?
N11 C31 H31A 110.1 . . ?
N11 C31 H31B 110.1 . . ?
C29 C31 H31A 110.1 . . ?
C29 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O1 C32 C19 109(2) . . ?
O1 C32 C27 114(2) . . ?
O1 C32 H32 109.2 . . ?
C19 C32 H32 109.2 . . ?
C27 C32 C19 106(2) . . ?
C27 C32 H32 109.2 . . ?
N12 C17 C33 174(5) . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N13 C23 C35 174(4) . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C2 H2A 109.5 . . ?
C15 C2 H2B 109.5 . . ?
C15 C2 H2C 109.5 . . ?
N14 C15 C2 178(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
I1 C14 C24 C9 178.8(18) . . . . ?
I1 C14 C26 C12 -177.6(18) . . . . ?
Fe1 N1 C11 N7 -178.6(18) . . . . ?
Fe1 N1 C11 C9 -3(3) . . . . ?
Fe1 N1 C21 C25 -179(2) . . . . ?
Fe1 N2 C9 C11 1(3) . . . . ?
Fe1 N2 C9 C24 -177.9(18) . . . . ?
Fe1 N2 C12 C20 1(3) . . . . ?
Fe1 N2 C12 C26 179.2(18) . . . . ?
Fe1 N3 C20 N8 -176.7(16) . . . . ?
Fe1 N3 C20 C12 2(2) . . . . ?
Fe1 N3 C22 C8 175(2) . . . . ?
Fe1 N4 C4 N9 -179.0(15) . . . . ?
Fe1 N4 C4 C1 -3(3) . . . . ?
Fe1 N4 C18 C10 -179.5(19) . . . . ?
Fe1 N5 C1 C4 -4(3) . . . . ?
Fe1 N5 C1 C28 178.1(16) . . . . ?
Fe1 N5 C6 C16 1(3) . . . . ?
Fe1 N5 C6 C30 -178.4(18) . . . . ?
Fe1 N6 C5 C3 179(2) . . . . ?
Fe1 N6 C16 N10 -177.7(16) . . . . ?
Fe1 N6 C16 C6 3(3) . . . . ?
N1 C21 C25 N7 0(4) . . . . ?
N2 C9 C11 N1 1(3) . . . . ?
N2 C9 C11 N7 177(3) . . . . ?
N2 C9 C24 C14 0(4) . . . . ?
N2 C12 C20 N3 -2(3) . . . . ?
N2 C12 C20 N8 177(2) . . . . ?
N2 C12 C26 C14 -3(4) . . . . ?
N5 C1 C4 N4 4(3) . . . . ?
N5 C1 C4 N9 179(2) . . . . ?
N5 C1 C28 C34 0(3) . . . . ?
N5 C6 C16 N6 -3(3) . . . . ?
N5 C6 C16 N10 178(2) . . . . ?
N5 C6 C30 C34 0(4) . . . . ?
N8 C8 C22 N3 -1(3) . . . . ?
N9 C10 C18 N4 3(3) . . . . ?
N10 C3 C5 N6 2(3) . . . . ?
C1 N5 C6 C16 178(2) . . . . ?
C1 N5 C6 C30 -2(4) . . . . ?
C1 C28 C34 I2 176.4(16) . . . . ?
C1 C28 C34 C30 -2(4) . . . . ?
C3 N10 C16 N6 -3(3) . . . . ?
C3 N10 C16 C6 176(3) . . . . ?
C4 N4 C18 C10 -4(2) . . . . ?
C4 N9 C10 C18 0(3) . . . . ?
C4 C1 C28 C34 -178(2) . . . . ?
C5 N6 C16 N10 4(3) . . . . ?
C5 N6 C16 C6 -176(2) . . . . ?
C6 N5 C1 C4 180(2) . . . . ?
C6 N5 C1 C28 2(3) . . . . ?
C6 C30 C34 I2 -176.6(18) . . . . ?
C6 C30 C34 C28 1(4) . . . . ?
C8 N8 C20 N3 1(3) . . . . ?
C8 N8 C20 C12 -178(2) . . . . ?
C9 N2 C12 C20 -178(2) . . . . ?
C9 N2 C12 C26 0(4) . . . . ?
C10 N9 C4 N4 -2(3) . . . . ?
C10 N9 C4 C1 -178(2) . . . . ?
C11 N1 C21 C25 -2(3) . . . . ?
C11 N7 C25 C21 2(3) . . . . ?
C11 C9 C24 C14 -178(3) . . . . ?
C12 N2 C9 C11 179(2) . . . . ?
C12 N2 C9 C24 1(4) . . . . ?
C16 N6 C5 C3 -3(3) . . . . ?
C16 N10 C3 C5 1(3) . . . . ?
C16 C6 C30 C34 -180(2) . . . . ?
C18 N4 C4 N9 4(3) . . . . ?
C18 N4 C4 C1 -179.8(19) . . . . ?
C20 N3 C22 C8 2(3) . . . . ?
C20 N8 C8 C22 1(3) . . . . ?
C20 C12 C26 C14 175(2) . . . . ?
C21 N1 C11 N7 3(3) . . . . ?
C21 N1 C11 C9 179(2) . . . . ?
C22 N3 C20 N8 -1(3) . . . . ?
C22 N3 C20 C12 177.2(19) . . . . ?
C24 C9 C11 N1 180(3) . . . . ?
C24 C9 C11 N7 -5(5) . . . . ?
C24 C14 C26 C12 4(4) . . . . ?
C25 N7 C11 N1 -3(3) . . . . ?
C25 N7 C11 C9 -178(3) . . . . ?
C26 C12 C20 N3 -180(2) . . . . ?
C26 C12 C20 N8 -2(4) . . . . ?
C26 C14 C24 C9 -3(4) . . . . ?
C28 C1 C4 N4 -178(2) . . . . ?
C28 C1 C4 N9 -3(4) . . . . ?
C30 C6 C16 N6 177(2) . . . . ?
C30 C6 C16 N10 -2(5) . . . . ?
N11 C7 C13 C27 21(4) . . . . ?
N11 C19 C32 O1 -105(3) . . . . ?
N11 C19 C32 C27 18(3) . . . . ?
C7 N11 C19 C32 -71(3) . . . . ?
C7 N11 C31 C29 51(3) . . . . ?
C7 C13 C27 C29 50(4) . . . . ?
C7 C13 C27 C32 -74(3) . . . . ?
C13 C27 C29 C31 -73(4) . . . . ?
C13 C27 C32 O1 172(2) . . . . ?
C13 C27 C32 C19 52(3) . . . . ?
C19 N11 C7 C13 48(3) . . . . ?
C19 N11 C31 C29 -71(3) . . . . ?
C27 C29 C31 N11 18(4) . . . . ?
C29 C27 C32 O1 47(3) . . . . ?
C29 C27 C32 C19 -73(3) . . . . ?
C31 N11 C7 C13 -73(3) . . . . ?
C31 N11 C19 C32 49(3) . . . . ?
C32 C27 C29 C31 50(4) . . . . ?

_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_Fe-1H
_database_code_depnum_ccdc_archive 'CCDC 2378479'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H13 Fe I2 N10'
_chemical_formula_sum            'C22 H13 Fe I2 N10'
_chemical_formula_weight         727.07
_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'
I I -0.4742 1.8119 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4436(4)
_cell_length_b                   12.2404(3)
_cell_length_c                   16.7090(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.0840(10)
_cell_angle_gamma                90
_cell_volume                     2405.15(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8519
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      2.401
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.6369.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23172
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3794
_reflns_number_total             4160
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.046
_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)+(0.0276P)²+6.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N10(H10), C1(H1), C2(H2), C5(H5), C7(H7), C10(H10A), C11(H11), C12(H12),
 C13(H13), C16(H16), C18(H18), C21(H21), C22(H22)
;
_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
I1 I 0.01187(2) 0.42129(2) 0.12545(2) 0.04499(11) Uani 1 1 d . . . . .
I2 I 1.12612(2) 0.65747(3) 0.42265(2) 0.05858(13) Uani 1 1 d . . . . .
Fe1 Fe 0.57172(4) 0.52877(4) 0.26562(3) 0.02399(13) Uani 1 1 d . . . . .
N1 N 0.5167(3) 0.6659(2) 0.20838(19) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.5775(3) 0.3832(2) 0.31110(19) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.4135(2) 0.4941(2) 0.22098(18) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.6183(2) 0.4790(2) 0.17259(18) 0.0283(6) Uani 1 1 d . . . . .
N5 N 0.5748(3) 0.5906(2) 0.37527(19) 0.0295(7) Uani 1 1 d . . . . .
N6 N 0.7292(2) 0.5660(2) 0.31052(18) 0.0265(6) Uani 1 1 d . . . . .
N7 N 0.3663(3) 0.7605(3) 0.1254(2) 0.0351(7) Uani 1 1 d . . . . .
N8 N 0.4775(3) 0.2351(3) 0.3279(2) 0.0387(8) Uani 1 1 d . . . . .
N9 N 0.7624(3) 0.4582(3) 0.1198(2) 0.0386(8) Uani 1 1 d . . . . .
N10 N 0.6760(3) 0.6640(3) 0.4970(2) 0.0362(7) Uani 1 1 d . . . . .
H10 H 0.732662 0.690780 0.536805 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5551(4) 0.7650(3) 0.1924(2) 0.0373(9) Uani 1 1 d . . . . .
H1 H 0.629951 0.789409 0.212050 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4640(4) 0.8217(3) 0.1427(3) 0.0425(10) Uani 1 1 d . . . . .
H2 H 0.467180 0.892283 0.122903 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4031(3) 0.6676(3) 0.1668(2) 0.0275(7) Uani 1 1 d . . . . .
C4 C 0.3409(3) 0.5697(3) 0.1743(2) 0.0265(7) Uani 1 1 d . . . . .
C5 C 0.2254(3) 0.5486(3) 0.1437(2) 0.0325(8) Uani 1 1 d . . . . .
H5 H 0.174578 0.599933 0.111220 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1876(3) 0.4482(3) 0.1629(3) 0.0344(9) Uani 1 1 d . . . . .
C7 C 0.2632(3) 0.3709(3) 0.2114(3) 0.0330(8) Uani 1 1 d . . . . .
H7 H 0.237286 0.303912 0.224042 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3781(3) 0.3964(3) 0.2402(2) 0.0284(8) Uani 1 1 d . . . . .
C9 C 0.4740(3) 0.3339(3) 0.2926(2) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.5913(4) 0.2217(3) 0.3716(3) 0.0418(10) Uani 1 1 d . . . . .
H10A H 0.622484 0.160500 0.403811 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6526(4) 0.3107(3) 0.3615(3) 0.0383(9) Uani 1 1 d . . . . .
H11 H 0.730874 0.319776 0.384744 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5751(3) 0.4321(3) 0.0951(2) 0.0353(9) Uani 1 1 d . . . . .
H12 H 0.499911 0.411778 0.068285 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6639(4) 0.4205(4) 0.0639(3) 0.0428(10) Uani 1 1 d . . . . .
H13 H 0.657234 0.390783 0.011269 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7316(3) 0.4935(3) 0.1843(2) 0.0295(8) Uani 1 1 d . . . . .
C15 C 0.7967(3) 0.5444(3) 0.2633(2) 0.0278(7) Uani 1 1 d . . . . .
C16 C 0.9113(3) 0.5724(3) 0.2935(2) 0.0322(8) Uani 1 1 d . . . . .
H16 H 0.958648 0.559197 0.261506 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9524(3) 0.6202(3) 0.3721(3) 0.0344(8) Uani 1 1 d . . . . .
C18 C 0.8833(3) 0.6430(3) 0.4207(2) 0.0351(9) Uani 1 1 d . . . . .
H18 H 0.912235 0.676271 0.473464 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7696(3) 0.6143(3) 0.3874(2) 0.0291(8) Uani 1 1 d . . . . .
C20 C 0.6778(3) 0.6260(3) 0.4225(2) 0.0296(8) Uani 1 1 d . . . . .
C21 C 0.5684(4) 0.6523(4) 0.4983(3) 0.0425(10) Uani 1 1 d . . . . .
H21 H 0.542266 0.671523 0.542519 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5047(4) 0.6070(3) 0.4226(3) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.427636 0.590284 0.406261 0.046 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
I1 C6 2.095(4) . ?
I2 C17 2.098(4) . ?
Fe1 N1 1.942(3) . ?
Fe1 N2 1.929(3) . ?
Fe1 N3 1.912(3) . ?
Fe1 N4 1.927(3) . ?
Fe1 N5 1.971(3) . ?
Fe1 N6 1.910(3) . ?
N1 C1 1.363(5) . ?
N1 C3 1.356(5) . ?
N2 C9 1.363(5) . ?
N2 C11 1.362(5) . ?
N3 C4 1.349(4) . ?
N3 C8 1.348(5) . ?
N4 C12 1.356(5) . ?
N4 C14 1.370(5) . ?
N5 C20 1.339(5) . ?
N5 C22 1.370(5) . ?
N6 C15 1.353(5) . ?
N6 C19 1.353(5) . ?
N7 C2 1.376(5) . ?
N7 C3 1.332(5) . ?
N8 C9 1.339(5) . ?
N8 C10 1.374(6) . ?
N9 C13 1.356(5) . ?
N9 C14 1.330(5) . ?
N10 H10 0.8600 . ?
N10 C20 1.337(5) . ?
N10 C21 1.354(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.453(5) . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C6 C7 1.392(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C8 C9 1.447(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.445(5) . ?
C15 C16 1.391(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 C18 1.390(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(5) . ?
C19 C20 1.451(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 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
N1 Fe1 N5 91.28(13) . . ?
N2 Fe1 N1 162.51(13) . . ?
N2 Fe1 N5 90.10(13) . . ?
N3 Fe1 N1 81.21(12) . . ?
N3 Fe1 N2 81.34(13) . . ?
N3 Fe1 N4 99.10(12) . . ?
N3 Fe1 N5 98.76(12) . . ?
N4 Fe1 N1 91.53(13) . . ?
N4 Fe1 N2 92.48(13) . . ?
N4 Fe1 N5 162.14(13) . . ?
N6 Fe1 N1 97.99(13) . . ?
N6 Fe1 N2 99.45(13) . . ?
N6 Fe1 N3 179.02(13) . . ?
N6 Fe1 N4 81.47(12) . . ?
N6 Fe1 N5 80.67(13) . . ?
C1 N1 Fe1 140.9(3) . . ?
C3 N1 Fe1 114.0(2) . . ?
C3 N1 C1 105.0(3) . . ?
C9 N2 Fe1 114.1(2) . . ?
C11 N2 Fe1 140.8(3) . . ?
C11 N2 C9 104.9(3) . . ?
C4 N3 Fe1 118.9(2) . . ?
C8 N3 Fe1 118.6(2) . . ?
C8 N3 C4 122.5(3) . . ?
C12 N4 Fe1 140.7(3) . . ?
C12 N4 C14 105.0(3) . . ?
C14 N4 Fe1 114.2(2) . . ?
C20 N5 Fe1 113.3(2) . . ?
C20 N5 C22 106.3(3) . . ?
C22 N5 Fe1 140.4(3) . . ?
C15 N6 Fe1 118.5(2) . . ?
C15 N6 C19 122.0(3) . . ?
C19 N6 Fe1 119.5(2) . . ?
C3 N7 C2 103.1(3) . . ?
C9 N8 C10 102.8(3) . . ?
C14 N9 C13 103.5(3) . . ?
C20 N10 H10 126.4 . . ?
C20 N10 C21 107.2(3) . . ?
C21 N10 H10 126.4 . . ?
N1 C1 H1 126.3 . . ?
C2 C1 N1 107.4(4) . . ?
C2 C1 H1 126.3 . . ?
N7 C2 H2 124.7 . . ?
C1 C2 N7 110.7(3) . . ?
C1 C2 H2 124.7 . . ?
N1 C3 C4 116.0(3) . . ?
N7 C3 N1 113.7(3) . . ?
N7 C3 C4 130.3(3) . . ?
N3 C4 C3 109.9(3) . . ?
N3 C4 C5 120.2(3) . . ?
C5 C4 C3 129.8(3) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 I1 118.0(3) . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 I1 120.4(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
N3 C8 C7 119.8(3) . . ?
N3 C8 C9 110.2(3) . . ?
C7 C8 C9 130.1(3) . . ?
N2 C9 C8 115.7(3) . . ?
N8 C9 N2 114.1(3) . . ?
N8 C9 C8 130.2(3) . . ?
N8 C10 H10A 124.5 . . ?
C11 C10 N8 110.9(3) . . ?
C11 C10 H10A 124.5 . . ?
N2 C11 C10 107.3(4) . . ?
N2 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
N4 C12 H12 126.6 . . ?
N4 C12 C13 106.8(3) . . ?
C13 C12 H12 126.6 . . ?
N9 C13 C12 111.2(3) . . ?
N9 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
N4 C14 C15 115.5(3) . . ?
N9 C14 N4 113.4(3) . . ?
N9 C14 C15 131.1(3) . . ?
N6 C15 C14 110.3(3) . . ?
N6 C15 C16 119.9(3) . . ?
C16 C15 C14 129.8(3) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 I2 119.3(3) . . ?
C16 C17 C18 122.4(3) . . ?
C18 C17 I2 118.3(3) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 H18 121.3 . . ?
N6 C19 C18 120.4(3) . . ?
N6 C19 C20 109.3(3) . . ?
C18 C19 C20 130.3(3) . . ?
N5 C20 C19 117.3(3) . . ?
N10 C20 N5 110.9(3) . . ?
N10 C20 C19 131.8(3) . . ?
N10 C21 H21 126.1 . . ?
N10 C21 C22 107.8(4) . . ?
C22 C21 H21 126.1 . . ?
N5 C22 C21 107.9(4) . . ?
N5 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?

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
I1 C6 C7 C8 -174.9(3) . . . . ?
I2 C17 C18 C19 -177.8(3) . . . . ?
Fe1 N1 C1 C2 177.3(3) . . . . ?
Fe1 N1 C3 N7 -178.0(2) . . . . ?
Fe1 N1 C3 C4 2.3(4) . . . . ?
Fe1 N2 C9 N8 -176.7(3) . . . . ?
Fe1 N2 C9 C8 1.8(4) . . . . ?
Fe1 N2 C11 C10 175.2(3) . . . . ?
Fe1 N3 C4 C3 0.6(4) . . . . ?
Fe1 N3 C4 C5 -177.7(3) . . . . ?
Fe1 N3 C8 C7 177.5(3) . . . . ?
Fe1 N3 C8 C9 -1.2(4) . . . . ?
Fe1 N4 C12 C13 179.8(3) . . . . ?
Fe1 N4 C14 N9 179.7(3) . . . . ?
Fe1 N4 C14 C15 -0.7(4) . . . . ?
Fe1 N5 C20 N10 -178.1(2) . . . . ?
Fe1 N5 C20 C19 0.1(4) . . . . ?
Fe1 N5 C22 C21 177.0(3) . . . . ?
Fe1 N6 C15 C14 -0.7(4) . . . . ?
Fe1 N6 C15 C16 178.8(3) . . . . ?
Fe1 N6 C19 C18 -179.3(3) . . . . ?
Fe1 N6 C19 C20 1.4(4) . . . . ?
N1 C1 C2 N7 -0.3(5) . . . . ?
N1 C3 C4 N3 -1.9(4) . . . . ?
N1 C3 C4 C5 176.2(4) . . . . ?
N3 C4 C5 C6 0.3(6) . . . . ?
N3 C8 C9 N2 -0.5(5) . . . . ?
N3 C8 C9 N8 177.8(4) . . . . ?
N4 C12 C13 N9 0.4(5) . . . . ?
N4 C14 C15 N6 0.9(5) . . . . ?
N4 C14 C15 C16 -178.5(4) . . . . ?
N6 C15 C16 C17 1.0(6) . . . . ?
N6 C19 C20 N5 -0.9(5) . . . . ?
N6 C19 C20 N10 176.8(4) . . . . ?
N7 C3 C4 N3 178.4(4) . . . . ?
N7 C3 C4 C5 -3.5(7) . . . . ?
N8 C10 C11 N2 0.5(5) . . . . ?
N9 C14 C15 N6 -179.5(4) . . . . ?
N9 C14 C15 C16 1.0(7) . . . . ?
N10 C21 C22 N5 0.3(5) . . . . ?
C1 N1 C3 N7 0.1(4) . . . . ?
C1 N1 C3 C4 -179.6(3) . . . . ?
C2 N7 C3 N1 -0.3(4) . . . . ?
C2 N7 C3 C4 179.4(4) . . . . ?
C3 N1 C1 C2 0.1(4) . . . . ?
C3 N7 C2 C1 0.4(5) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C4 N3 C8 C7 0.2(5) . . . . ?
C4 N3 C8 C9 -178.5(3) . . . . ?
C4 C5 C6 I1 174.9(3) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 N3 0.0(5) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C7 C8 C9 N2 -179.0(4) . . . . ?
C7 C8 C9 N8 -0.7(7) . . . . ?
C8 N3 C4 C3 177.9(3) . . . . ?
C8 N3 C4 C5 -0.4(5) . . . . ?
C9 N2 C11 C10 -0.5(4) . . . . ?
C9 N8 C10 C11 -0.3(5) . . . . ?
C10 N8 C9 N2 0.0(4) . . . . ?
C10 N8 C9 C8 -178.2(4) . . . . ?
C11 N2 C9 N8 0.3(4) . . . . ?
C11 N2 C9 C8 178.8(3) . . . . ?
C12 N4 C14 N9 -0.5(4) . . . . ?
C12 N4 C14 C15 179.2(3) . . . . ?
C13 N9 C14 N4 0.7(5) . . . . ?
C13 N9 C14 C15 -178.9(4) . . . . ?
C14 N4 C12 C13 0.0(4) . . . . ?
C14 N9 C13 C12 -0.7(5) . . . . ?
C14 C15 C16 C17 -179.6(4) . . . . ?
C15 N6 C19 C18 -0.5(5) . . . . ?
C15 N6 C19 C20 -179.7(3) . . . . ?
C15 C16 C17 I2 177.3(3) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 N6 0.1(6) . . . . ?
C17 C18 C19 C20 179.1(4) . . . . ?
C18 C19 C20 N5 179.9(4) . . . . ?
C18 C19 C20 N10 -2.4(7) . . . . ?
C19 N6 C15 C14 -179.6(3) . . . . ?
C19 N6 C15 C16 -0.1(5) . . . . ?
C20 N5 C22 C21 -0.1(4) . . . . ?
C20 N10 C21 C22 -0.3(5) . . . . ?
C21 N10 C20 N5 0.3(4) . . . . ?
C21 N10 C20 C19 -177.5(4) . . . . ?
C22 N5 C20 N10 -0.1(4) . . . . ?
C22 N5 C20 C19 178.1(3) . . . . ?

_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_Fe-R-QNO
_database_code_depnum_ccdc_archive 'CCDC 2378481'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe I2 N10, C7 H14 N O, 3(C2 H3 N)'
_chemical_formula_sum            'C35 H35 Fe I2 N14 O'
_chemical_formula_weight         977.42
_chemical_absolute_configuration rmad
_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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4932(5)
_cell_length_b                   14.0966(5)
_cell_length_c                   22.0691(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3886.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8738
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.7116.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26507
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5871
_reflns_number_total             6875
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 2181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.090
_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)+(0.0313P)²+11.6830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1051
_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:
 N11(H11A), C24(H24), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C29(H29A,H29B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C18(H18), C13(H13), C11(H11), C7(H7), C16(H16), C1(H1),
 C5(H5), C22(H22), C21(H21), C2(H2)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_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
I1 I 0.41294(6) 0.21018(4) 0.46697(4) 0.0326(2) Uani 1 1 d . . . . .
I2 I 0.76784(8) 1.10693(5) 0.41234(5) 0.0527(3) Uani 1 1 d . . . . .
Fe1 Fe 0.60174(11) 0.65612(9) 0.44178(7) 0.0192(3) Uani 1 1 d . . . . .
N5 N 0.6531(6) 0.7837(5) 0.4350(4) 0.0168(17) Uani 1 1 d . . . . .
N3 N 0.7268(6) 0.5997(5) 0.4779(4) 0.0198(18) Uani 1 1 d . . . . .
N4 N 0.5527(6) 0.7043(5) 0.5195(4) 0.0207(18) Uani 1 1 d . . . . .
N9 N 0.5413(6) 0.8317(6) 0.5825(4) 0.0239(19) Uani 1 1 d . . . . .
N8 N 0.8064(7) 0.4670(5) 0.5145(4) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.5519(6) 0.5281(5) 0.4490(4) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.6175(7) 0.4624(6) 0.4724(5) 0.022(2) Uani 1 1 d . . . . .
O1 O 1.2168(8) 0.3679(6) 0.2953(5) 0.059(3) Uani 1 1 d . . . . .
H1A H 1.229207 0.320652 0.273259 0.088 Uiso 1 1 calc R U . . .
N7 N 0.3018(7) 0.6035(6) 0.3834(4) 0.030(2) Uani 1 1 d . . . . .
N1 N 0.4617(6) 0.6734(5) 0.4059(4) 0.0228(19) Uani 1 1 d . . . . .
N11 N 1.0268(7) 0.4918(6) 0.3611(5) 0.032(2) Uani 1 1 d . . . . .
H11A H 1.029208 0.551343 0.385718 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7185(8) 0.5044(6) 0.4891(5) 0.025(3) Uani 1 1 d . . . . .
C12 C 0.4954(8) 0.6795(7) 0.5696(5) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.464304 0.618999 0.576689 0.032 Uiso 1 1 calc R U . . .
N6 N 0.6660(7) 0.6469(5) 0.3623(4) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.4530(8) 0.5085(6) 0.4301(5) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.8751(8) 0.5431(6) 0.5188(5) 0.025(3) Uani 1 1 d . . . . .
H10 H 0.946117 0.540061 0.534131 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7030(8) 0.8090(7) 0.3837(5) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.7392(8) 0.9020(6) 0.3753(5) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.774627 0.921386 0.339303 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5794(7) 0.7989(6) 0.5295(5) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.4900(8) 0.7547(7) 0.6075(5) 0.028(3) Uani 1 1 d . . . . .
H13 H 0.455754 0.754444 0.645906 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8264(8) 0.6238(6) 0.4980(5) 0.024(2) Uani 1 1 d . . . . .
H11 H 0.856707 0.685578 0.497548 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6363(8) 0.8443(6) 0.4809(5) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.4002(8) 0.5932(6) 0.4073(5) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.5838(9) 0.3680(6) 0.4781(5) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.628900 0.320567 0.494881 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7199(9) 0.9650(7) 0.4233(5) 0.032(3) Uani 1 1 d . . . . .
N10 N 0.7538(7) 0.7248(6) 0.2871(4) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.6715(8) 0.9375(6) 0.4769(5) 0.023(2) Uani 1 1 d . . . . .
H16 H 0.662744 0.980613 0.509584 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4800(8) 0.3469(6) 0.4576(5) 0.028(3) Uani 1 1 d . . . . .
C1 C 0.3961(8) 0.7397(6) 0.3798(5) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.413796 0.804295 0.372722 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4139(9) 0.4152(6) 0.4323(5) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.345105 0.399468 0.416976 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6826(9) 0.5844(8) 0.3157(5) 0.030(3) Uani 1 1 d . . . . .
H22 H 0.661597 0.519603 0.314907 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7122(8) 0.7301(6) 0.3414(5) 0.024(2) Uani 1 1 d . . . . .
C25 C 1.1166(9) 0.4294(8) 0.3788(6) 0.034(3) Uani 1 1 d . . . . .
H25A H 1.103408 0.403133 0.419701 0.041 Uiso 1 1 calc R U . . .
H25B H 1.183832 0.466452 0.380043 0.041 Uiso 1 1 calc R U . . .
C24 C 1.1275(9) 0.3485(8) 0.3332(6) 0.038(3) Uani 1 1 d . . . . .
H24 H 1.140508 0.287914 0.355538 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7344(11) 0.6315(8) 0.2712(6) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.754874 0.604053 0.233663 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3008(9) 0.6972(8) 0.3658(5) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.242218 0.727967 0.346564 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7144(11) 0.5521(9) 0.6427(6) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.689586 0.605384 0.617822 0.075 Uiso 1 1 calc R U . . .
H31B H 0.784701 0.531108 0.628226 0.075 Uiso 1 1 calc R U . . .
H31C H 0.720103 0.572391 0.685022 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6373(12) 0.4730(10) 0.6380(7) 0.049(4) Uani 1 1 d . . . . .
N12 N 0.5807(14) 0.4104(10) 0.6383(7) 0.090(5) Uani 1 1 d . . . . .
C29 C 1.0354(12) 0.5159(9) 0.2955(6) 0.051(4) Uani 1 1 d . . . . .
H29A H 1.108187 0.539933 0.286448 0.061 Uiso 1 1 calc R U . . .
H29B H 0.983198 0.566174 0.285110 0.061 Uiso 1 1 calc R U . . .
C26 C 0.9340(10) 0.3385(9) 0.3462(7) 0.058(4) Uani 1 1 d . . . . .
H26A H 0.951304 0.292977 0.378862 0.069 Uiso 1 1 calc R U . . .
H26B H 0.865777 0.319062 0.327029 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9244(11) 0.4417(9) 0.3724(7) 0.053(4) Uani 1 1 d . . . . .
H27A H 0.864758 0.475835 0.352467 0.063 Uiso 1 1 calc R U . . .
H27B H 0.909693 0.439160 0.416493 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4637(12) 0.5048(10) 0.2060(8) 0.051(4) Uani 1 1 d . . . . .
N14 N 0.5158(11) 0.4755(10) 0.1689(7) 0.073(4) Uani 1 1 d . . . . .
C33 C 0.4792(12) 0.2717(12) 0.2853(8) 0.069(5) Uani 1 1 d . . . . .
H33A H 0.471802 0.247993 0.243796 0.104 Uiso 1 1 calc R U . . .
H33B H 0.428240 0.323547 0.291975 0.104 Uiso 1 1 calc R U . . .
H33C H 0.464492 0.220262 0.313992 0.104 Uiso 1 1 calc R U . . .
C35 C 0.3942(14) 0.5428(12) 0.2521(7) 0.074(5) Uani 1 1 d . . . . .
H35A H 0.348513 0.592103 0.234460 0.111 Uiso 1 1 calc R U . . .
H35B H 0.437462 0.570308 0.284750 0.111 Uiso 1 1 calc R U . . .
H35C H 0.349349 0.491907 0.268550 0.111 Uiso 1 1 calc R U . . .
C23 C 1.0240(10) 0.3408(10) 0.2990(7) 0.050(4) Uani 1 1 d . . . . .
H23 H 1.023270 0.280819 0.274815 0.060 Uiso 1 1 calc R U . . .
C28 C 1.0124(13) 0.4250(11) 0.2573(7) 0.063(4) Uani 1 1 d . . . . .
H28A H 0.939066 0.427400 0.240359 0.076 Uiso 1 1 calc R U . . .
H28B H 1.063850 0.420178 0.223280 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5866(16) 0.3061(11) 0.2944(9) 0.076(5) Uani 1 1 d . . . . .
N13 N 0.6641(14) 0.3370(11) 0.3028(11) 0.126(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C6 2.111(9) . ?
I2 C17 2.102(10) . ?
Fe1 N5 1.916(7) . ?
Fe1 N3 1.925(8) . ?
Fe1 N4 1.944(8) . ?
Fe1 N2 1.915(7) . ?
Fe1 N1 1.936(8) . ?
Fe1 N6 1.933(9) . ?
N5 C19 1.341(12) . ?
N5 C15 1.342(12) . ?
N3 C9 1.370(11) . ?
N3 C11 1.365(12) . ?
N4 C12 1.362(13) . ?
N4 C14 1.391(11) . ?
N9 C14 1.344(13) . ?
N9 C13 1.376(13) . ?
N8 C9 1.341(13) . ?
N8 C10 1.377(12) . ?
N2 C8 1.341(12) . ?
N2 C4 1.333(13) . ?
C8 C9 1.441(14) . ?
C8 C7 1.401(12) . ?
O1 H1A 0.8400 . ?
O1 C24 1.420(14) . ?
N7 C3 1.345(13) . ?
N7 C2 1.377(14) . ?
N1 C3 1.367(12) . ?
N1 C1 1.370(12) . ?
N11 H11A 1.0000 . ?
N11 C25 1.478(13) . ?
N11 C29 1.491(16) . ?
N11 C27 1.483(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(15) . ?
N6 C22 1.370(13) . ?
N6 C20 1.386(12) . ?
C4 C3 1.454(13) . ?
C4 C5 1.405(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(13) . ?
C19 C18 1.399(13) . ?
C19 C20 1.456(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.402(15) . ?
C14 C15 1.438(14) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.388(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.405(15) . ?
C17 C16 1.384(15) . ?
N10 C20 1.307(13) . ?
N10 C21 1.383(14) . ?
C16 H16 0.9500 . ?
C6 C5 1.386(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(15) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.351(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.527(15) . ?
C24 H24 1.0000 . ?
C24 C23 1.500(18) . ?
C21 H21 0.9500 . ?
C2 H2 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.478(19) . ?
C30 N12 1.130(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.562(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.571(17) . ?
C26 C23 1.533(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 N14 1.123(19) . ?
C34 C35 1.44(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.44(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C28 1.51(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 N13 1.08(2) . ?

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
N5 Fe1 N3 98.5(3) . . ?
N5 Fe1 N4 81.2(3) . . ?
N5 Fe1 N1 98.8(3) . . ?
N5 Fe1 N6 81.5(3) . . ?
N3 Fe1 N4 92.0(3) . . ?
N3 Fe1 N1 162.6(3) . . ?
N3 Fe1 N6 90.6(4) . . ?
N2 Fe1 N5 179.3(4) . . ?
N2 Fe1 N3 80.8(3) . . ?
N2 Fe1 N4 98.9(4) . . ?
N2 Fe1 N1 81.9(3) . . ?
N2 Fe1 N6 98.4(4) . . ?
N1 Fe1 N4 91.8(4) . . ?
N6 Fe1 N4 162.7(3) . . ?
N6 Fe1 N1 90.7(4) . . ?
C19 N5 Fe1 118.1(7) . . ?
C19 N5 C15 122.8(8) . . ?
C15 N5 Fe1 119.1(6) . . ?
C9 N3 Fe1 114.7(6) . . ?
C11 N3 Fe1 140.5(6) . . ?
C11 N3 C9 104.7(8) . . ?
C12 N4 Fe1 142.3(7) . . ?
C12 N4 C14 104.1(8) . . ?
C14 N4 Fe1 113.5(6) . . ?
C14 N9 C13 104.0(8) . . ?
C9 N8 C10 103.5(8) . . ?
C8 N2 Fe1 119.0(6) . . ?
C4 N2 Fe1 118.1(6) . . ?
C4 N2 C8 122.9(8) . . ?
N2 C8 C9 110.4(8) . . ?
N2 C8 C7 120.5(9) . . ?
C7 C8 C9 129.1(9) . . ?
C24 O1 H1A 109.5 . . ?
C3 N7 C2 102.9(9) . . ?
C3 N1 Fe1 113.3(6) . . ?
C3 N1 C1 103.7(8) . . ?
C1 N1 Fe1 142.9(7) . . ?
C25 N11 H11A 109.5 . . ?
C25 N11 C29 109.7(9) . . ?
C25 N11 C27 109.1(9) . . ?
C29 N11 H11A 109.5 . . ?
C27 N11 H11A 109.5 . . ?
C27 N11 C29 109.6(11) . . ?
N3 C9 C8 115.0(9) . . ?
N8 C9 N3 113.5(9) . . ?
N8 C9 C8 131.5(8) . . ?
N4 C12 H12 125.5 . . ?
C13 C12 N4 109.0(9) . . ?
C13 C12 H12 125.5 . . ?
C22 N6 Fe1 141.9(7) . . ?
C22 N6 C20 103.4(9) . . ?
C20 N6 Fe1 114.7(7) . . ?
N2 C4 C3 111.1(8) . . ?
N2 C4 C5 120.4(9) . . ?
C5 C4 C3 128.5(10) . . ?
N8 C10 H10 124.9 . . ?
C11 C10 N8 110.3(9) . . ?
C11 C10 H10 124.9 . . ?
N5 C19 C18 120.7(9) . . ?
N5 C19 C20 112.0(8) . . ?
C18 C19 C20 127.3(9) . . ?
C19 C18 H18 122.0 . . ?
C19 C18 C17 116.0(9) . . ?
C17 C18 H18 122.0 . . ?
N4 C14 C15 115.3(9) . . ?
N9 C14 N4 112.5(8) . . ?
N9 C14 C15 132.1(8) . . ?
N9 C13 H13 124.8 . . ?
C12 C13 N9 110.3(10) . . ?
C12 C13 H13 124.8 . . ?
N3 C11 C10 107.9(8) . . ?
N3 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
N5 C15 C14 110.9(8) . . ?
N5 C15 C16 120.3(10) . . ?
C16 C15 C14 128.8(10) . . ?
N7 C3 N1 114.5(8) . . ?
N7 C3 C4 129.8(9) . . ?
N1 C3 C4 115.5(9) . . ?
C8 C7 H7 121.6 . . ?
C8 C7 C6 116.7(9) . . ?
C6 C7 H7 121.6 . . ?
C18 C17 I2 117.9(8) . . ?
C16 C17 I2 119.3(8) . . ?
C16 C17 C18 122.9(9) . . ?
C20 N10 C21 102.5(9) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.3(10) . . ?
C17 C16 H16 121.4 . . ?
C7 C6 I1 121.9(7) . . ?
C5 C6 I1 115.9(7) . . ?
C5 C6 C7 122.2(8) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 N1 108.5(8) . . ?
C2 C1 H1 125.8 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(10) . . ?
C6 C5 H5 121.4 . . ?
N6 C22 H22 126.2 . . ?
C21 C22 N6 107.5(10) . . ?
C21 C22 H22 126.2 . . ?
N6 C20 C19 113.6(9) . . ?
N10 C20 N6 115.0(9) . . ?
N10 C20 C19 131.4(9) . . ?
N11 C25 H25A 109.7 . . ?
N11 C25 H25B 109.7 . . ?
N11 C25 C24 109.8(9) . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
O1 C24 C25 108.3(9) . . ?
O1 C24 H24 109.1 . . ?
O1 C24 C23 113.3(11) . . ?
C25 C24 H24 109.1 . . ?
C23 C24 C25 108.0(10) . . ?
C23 C24 H24 109.1 . . ?
N10 C21 H21 124.2 . . ?
C22 C21 N10 111.5(10) . . ?
C22 C21 H21 124.2 . . ?
N7 C2 H2 124.8 . . ?
C1 C2 N7 110.3(10) . . ?
C1 C2 H2 124.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
N12 C30 C31 175.2(16) . . ?
N11 C29 H29A 109.9 . . ?
N11 C29 H29B 109.9 . . ?
N11 C29 C28 108.9(11) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C23 C26 H26A 110.4 . . ?
C23 C26 H26B 110.4 . . ?
C23 C26 C27 106.7(11) . . ?
N11 C27 C26 108.2(10) . . ?
N11 C27 H27A 110.1 . . ?
N11 C27 H27B 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
N14 C34 C35 178.1(18) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 C26 107.0(11) . . ?
C24 C23 H23 109.7 . . ?
C24 C23 C28 109.4(12) . . ?
C26 C23 H23 109.7 . . ?
C28 C23 C26 111.1(12) . . ?
C28 C23 H23 109.7 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C23 C28 C29 107.3(12) . . ?
C23 C28 H28A 110.2 . . ?
C23 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N13 C32 C33 175(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
I1 C6 C5 C4 174.8(8) . . . . ?
I2 C17 C16 C15 176.8(7) . . . . ?
Fe1 N5 C19 C18 177.9(7) . . . . ?
Fe1 N5 C19 C20 -1.9(10) . . . . ?
Fe1 N5 C15 C14 0.0(10) . . . . ?
Fe1 N5 C15 C16 -179.2(7) . . . . ?
Fe1 N3 C9 N8 -179.7(7) . . . . ?
Fe1 N3 C9 C8 -0.3(12) . . . . ?
Fe1 N3 C11 C10 -179.5(8) . . . . ?
Fe1 N4 C12 C13 -177.5(8) . . . . ?
Fe1 N4 C14 N9 177.6(6) . . . . ?
Fe1 N4 C14 C15 1.0(10) . . . . ?
Fe1 N2 C8 C9 0.6(12) . . . . ?
Fe1 N2 C8 C7 -179.7(8) . . . . ?
Fe1 N2 C4 C3 -0.6(12) . . . . ?
Fe1 N2 C4 C5 177.6(9) . . . . ?
Fe1 N1 C3 N7 179.1(7) . . . . ?
Fe1 N1 C3 C4 -5.1(12) . . . . ?
Fe1 N1 C1 C2 -178.5(10) . . . . ?
Fe1 N6 C22 C21 178.4(9) . . . . ?
Fe1 N6 C20 C19 -0.2(11) . . . . ?
Fe1 N6 C20 N10 -178.6(7) . . . . ?
N5 C19 C18 C17 0.1(14) . . . . ?
N5 C19 C20 N6 1.3(12) . . . . ?
N5 C19 C20 N10 179.4(10) . . . . ?
N5 C15 C16 C17 2.5(15) . . . . ?
N4 C12 C13 N9 1.6(12) . . . . ?
N4 C14 C15 N5 -0.7(12) . . . . ?
N4 C14 C15 C16 178.5(9) . . . . ?
N9 C14 C15 N5 -176.5(9) . . . . ?
N9 C14 C15 C16 2.7(18) . . . . ?
N8 C10 C11 N3 -2.1(13) . . . . ?
N2 C8 C9 N3 -0.2(14) . . . . ?
N2 C8 C9 N8 179.0(11) . . . . ?
N2 C8 C7 C6 0.6(16) . . . . ?
N2 C4 C3 N7 178.8(11) . . . . ?
N2 C4 C3 N1 3.7(14) . . . . ?
N2 C4 C5 C6 3.4(17) . . . . ?
C8 N2 C4 C3 179.6(10) . . . . ?
C8 N2 C4 C5 -2.2(17) . . . . ?
C8 C7 C6 I1 -176.6(8) . . . . ?
C8 C7 C6 C5 0.9(17) . . . . ?
O1 C24 C23 C26 -169.7(10) . . . . ?
O1 C24 C23 C28 -49.2(14) . . . . ?
N1 C1 C2 N7 1.2(13) . . . . ?
N11 C25 C24 O1 104.3(12) . . . . ?
N11 C25 C24 C23 -18.8(14) . . . . ?
N11 C29 C28 C23 -17.4(16) . . . . ?
C9 N3 C11 C10 1.5(12) . . . . ?
C9 N8 C10 C11 1.8(12) . . . . ?
C9 C8 C7 C6 -179.8(11) . . . . ?
C12 N4 C14 N9 -0.1(10) . . . . ?
C12 N4 C14 C15 -176.8(8) . . . . ?
N6 C22 C21 N10 0.5(14) . . . . ?
C4 N2 C8 C9 -179.6(10) . . . . ?
C4 N2 C8 C7 0.1(16) . . . . ?
C10 N8 C9 N3 -0.8(13) . . . . ?
C10 N8 C9 C8 180.0(12) . . . . ?
C19 N5 C15 C14 178.9(8) . . . . ?
C19 N5 C15 C16 -0.4(14) . . . . ?
C19 C18 C17 I2 -178.1(7) . . . . ?
C19 C18 C17 C16 2.2(16) . . . . ?
C18 C19 C20 N6 -178.5(10) . . . . ?
C18 C19 C20 N10 -0.4(18) . . . . ?
C18 C17 C16 C15 -3.4(16) . . . . ?
C14 N4 C12 C13 -0.9(11) . . . . ?
C14 N9 C13 C12 -1.6(11) . . . . ?
C14 C15 C16 C17 -176.7(10) . . . . ?
C13 N9 C14 N4 1.0(10) . . . . ?
C13 N9 C14 C15 177.0(10) . . . . ?
C11 N3 C9 N8 -0.4(12) . . . . ?
C11 N3 C9 C8 178.9(9) . . . . ?
C15 N5 C19 C18 -0.9(14) . . . . ?
C15 N5 C19 C20 179.3(8) . . . . ?
C3 N7 C2 C1 -0.6(13) . . . . ?
C3 N1 C1 C2 -1.2(12) . . . . ?
C3 C4 C5 C6 -178.7(11) . . . . ?
C7 C8 C9 N3 -179.8(10) . . . . ?
C7 C8 C9 N8 -1(2) . . . . ?
C7 C6 C5 C4 -2.8(17) . . . . ?
C1 N1 C3 N7 0.8(12) . . . . ?
C1 N1 C3 C4 176.6(9) . . . . ?
C5 C4 C3 N7 1(2) . . . . ?
C5 C4 C3 N1 -174.3(11) . . . . ?
C22 N6 C20 C19 179.2(9) . . . . ?
C22 N6 C20 N10 0.7(12) . . . . ?
C20 N6 C22 C21 -0.7(12) . . . . ?
C20 C19 C18 C17 179.8(10) . . . . ?
C20 N10 C21 C22 0.0(14) . . . . ?
C25 N11 C29 C28 69.2(13) . . . . ?
C25 N11 C27 C26 -46.8(15) . . . . ?
C25 C24 C23 C26 -49.7(14) . . . . ?
C25 C24 C23 C28 70.7(13) . . . . ?
C24 C23 C28 C29 -49.1(15) . . . . ?
C21 N10 C20 N6 -0.4(12) . . . . ?
C21 N10 C20 C19 -178.5(11) . . . . ?
C2 N7 C3 N1 -0.1(12) . . . . ?
C2 N7 C3 C4 -175.2(11) . . . . ?
C29 N11 C25 C24 -48.2(12) . . . . ?
C29 N11 C27 C26 73.3(13) . . . . ?
C26 C23 C28 C29 68.8(15) . . . . ?
C27 N11 C25 C24 71.8(12) . . . . ?
C27 N11 C29 C28 -50.5(14) . . . . ?
C27 C26 C23 C24 72.8(14) . . . . ?
C27 C26 C23 C28 -46.6(16) . . . . ?
C23 C26 C27 N11 -21.3(16) . . . . ?

_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_Fe-BF4-400K
_database_code_depnum_ccdc_archive 'CCDC 2378488'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Fe I2 N10, 2(B F4)'
_chemical_formula_sum            'C22 H16 B2 F8 Fe I2 N10'
_chemical_formula_weight         903.72
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.473(4)
_cell_length_b                   10.057(3)
_cell_length_c                   17.232(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3028.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    958
_cell_measurement_temperature    400.0
_cell_measurement_theta_max      23.592
_cell_measurement_theta_min      2.636
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8225.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      400.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1058
_reflns_number_total             2709
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F2-B1 \\sim F2A-B1
 with sigma of 0.02
 F3-B1 \\sim F1A-B1
 with sigma of 0.02
 F4-B1 \\sim F3A-B1
 with sigma of 0.02
 F1-B1 \\sim F4A-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F2 \\sim F4 \\sim F3: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
F4A \\sim F2A \\sim F1A \\sim B1 \\sim F3A: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(F4)=Sof(F3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C7(H7), C5(H5A), N4(H4), C11(H11), C10(H10), C1(H1), C2(H2)
;
_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
I1 I 0.89268(5) 0.37632(13) 0.28416(6) 0.1180(5) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.3570(3) 0.250000 0.0606(7) Uani 1 2 d S T P . .
N2 N 0.5388(5) 0.2144(10) 0.1669(5) 0.063(3) Uani 1 1 d . . . . .
N3 N 0.6184(5) 0.3599(10) 0.2628(5) 0.060(2) Uani 1 1 d . . . . .
N1 N 0.5196(6) 0.4980(10) 0.3403(5) 0.073(3) Uani 1 1 d . . . . .
C9 C 0.6140(7) 0.2069(12) 0.1645(7) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.6507(7) 0.4381(12) 0.3162(7) 0.063(3) Uani 1 1 d . . . . .
N5 N 0.6363(6) 0.1196(12) 0.1093(6) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.682577 0.098246 0.097975 0.106 Uiso 1 1 calc R U . . .
C7 C 0.7410(7) 0.2871(13) 0.2207(7) 0.070(4) Uani 1 1 d . . . . .
H7 H 0.770797 0.235355 0.187667 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6617(7) 0.2835(12) 0.2165(7) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.7748(6) 0.3694(15) 0.2753(7) 0.076(4) Uani 1 1 d . . . . .
C5 C 0.7295(7) 0.4449(14) 0.3222(7) 0.080(4) Uani 1 1 d . . . . .
H5A H 0.751707 0.501527 0.358407 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5927(8) 0.5073(14) 0.3583(7) 0.077(4) Uani 1 1 d . . . . .
N4 N 0.6001(8) 0.5899(12) 0.4197(7) 0.106(4) Uani 1 1 d . . . . .
H4 H 0.642375 0.611220 0.441997 0.128 Uiso 1 1 calc R U . . .
C11 C 0.5130(8) 0.1301(14) 0.1102(7) 0.082(4) Uani 1 1 d . . . . .
H11 H 0.461920 0.115400 0.097904 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5725(9) 0.0725(14) 0.0756(7) 0.092(5) Uani 1 1 d . . . . .
H10 H 0.570251 0.010938 0.035404 0.111 Uiso 1 1 calc R U . . .
F2 F 0.6979(10) 0.3223(19) 0.5502(11) 0.159(6) Uani 0.642(10) 1 d D U P A 1
C1 C 0.4791(9) 0.5765(15) 0.3901(9) 0.099(5) Uani 1 1 d . . . . .
H1 H 0.426395 0.589169 0.390010 0.118 Uiso 1 1 calc R U . . .
F1 F 0.7219(11) 0.1141(18) 0.5484(11) 0.177(6) Uani 0.642(10) 1 d D U P A 1
F4 F 0.6498(10) 0.213(2) 0.4586(12) 0.178(6) Uani 0.642(10) 1 d D U P A 1
C2 C 0.5301(13) 0.6331(17) 0.4401(9) 0.130(7) Uani 1 1 d . . . . .
H2 H 0.518657 0.690680 0.480674 0.156 Uiso 1 1 calc R U . . .
F3 F 0.7727(9) 0.241(2) 0.4603(10) 0.165(5) Uani 0.642(10) 1 d D U P A 1
B1 B 0.7076(14) 0.221(3) 0.5004(14) 0.170(4) Uani 1 1 d D U . . .
F1A F 0.6493(17) 0.189(4) 0.5488(19) 0.174(6) Uani 0.358(10) 1 d D U P A 2
F2A F 0.6926(19) 0.163(4) 0.4328(19) 0.168(6) Uani 0.358(10) 1 d D U P A 2
F3A F 0.726(2) 0.339(4) 0.512(2) 0.173(7) Uani 0.358(10) 1 d D U P A 2
F4A F 0.7684(16) 0.140(3) 0.522(2) 0.168(6) Uani 0.358(10) 1 d D U 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
I1 C6 2.067(10) . ?
Fe1 N2 2.138(10) 3_655 ?
Fe1 N2 2.138(10) . ?
Fe1 N3 2.080(8) 3_655 ?
Fe1 N3 2.080(8) . ?
Fe1 N1 2.133(10) 3_655 ?
Fe1 N1 2.133(10) . ?
N2 C9 1.316(12) . ?
N2 C11 1.369(13) . ?
N3 C4 1.336(12) . ?
N3 C8 1.342(12) . ?
N1 C3 1.318(14) . ?
N1 C1 1.364(14) . ?
C9 N5 1.350(13) . ?
C9 C8 1.446(15) . ?
C4 C5 1.382(15) . ?
C4 C3 1.427(16) . ?
N5 H5 0.8600 . ?
N5 C10 1.344(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(14) . ?
C7 C6 1.385(15) . ?
C6 C5 1.363(15) . ?
C5 H5A 0.9300 . ?
C3 N4 1.351(14) . ?
N4 H4 0.8600 . ?
N4 C2 1.344(18) . ?
C11 H11 0.9300 . ?
C11 C10 1.330(15) . ?
C10 H10 0.9300 . ?
F2 B1 1.34(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(19) . ?
F1 B1 1.38(3) . ?
F4 B1 1.24(3) . ?
C2 H2 0.9300 . ?
F3 B1 1.347(18) . ?
B1 F1A 1.36(2) . ?
B1 F2A 1.33(2) . ?
B1 F3A 1.25(3) . ?
B1 F4A 1.39(4) . ?

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
N2 Fe1 N2 95.7(5) . 3_655 ?
N3 Fe1 N2 104.7(3) . 3_655 ?
N3 Fe1 N2 104.7(3) 3_655 . ?
N3 Fe1 N2 76.4(3) 3_655 3_655 ?
N3 Fe1 N2 76.4(3) . . ?
N3 Fe1 N3 178.4(6) 3_655 . ?
N3 Fe1 N1 75.8(4) . . ?
N3 Fe1 N1 103.2(4) 3_655 . ?
N3 Fe1 N1 75.8(4) 3_655 3_655 ?
N3 Fe1 N1 103.2(4) . 3_655 ?
N1 Fe1 N2 152.1(4) 3_655 3_655 ?
N1 Fe1 N2 152.1(4) . . ?
N1 Fe1 N2 90.5(4) . 3_655 ?
N1 Fe1 N2 90.5(4) 3_655 . ?
N1 Fe1 N1 96.7(6) 3_655 . ?
C9 N2 Fe1 112.1(8) . . ?
C9 N2 C11 105.7(10) . . ?
C11 N2 Fe1 142.1(9) . . ?
C4 N3 Fe1 120.1(8) . . ?
C4 N3 C8 120.6(10) . . ?
C8 N3 Fe1 119.3(8) . . ?
C3 N1 Fe1 112.0(9) . . ?
C3 N1 C1 108.2(12) . . ?
C1 N1 Fe1 139.5(11) . . ?
N2 C9 N5 110.3(11) . . ?
N2 C9 C8 121.6(11) . . ?
N5 C9 C8 128.1(12) . . ?
N3 C4 C5 120.1(11) . . ?
N3 C4 C3 109.7(11) . . ?
C5 C4 C3 130.2(13) . . ?
C9 N5 H5 126.4 . . ?
C10 N5 C9 107.1(11) . . ?
C10 N5 H5 126.4 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(12) . . ?
N3 C8 C9 110.4(10) . . ?
N3 C8 C7 121.2(12) . . ?
C7 C8 C9 128.4(12) . . ?
C7 C6 I1 119.7(10) . . ?
C5 C6 I1 121.1(10) . . ?
C5 C6 C7 119.3(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 C4 120.5(12) . . ?
C6 C5 H5A 119.8 . . ?
N1 C3 C4 122.2(12) . . ?
N1 C3 N4 108.7(13) . . ?
N4 C3 C4 129.1(14) . . ?
C3 N4 H4 125.8 . . ?
C2 N4 C3 108.5(14) . . ?
C2 N4 H4 125.8 . . ?
N2 C11 H11 125.3 . . ?
C10 C11 N2 109.4(12) . . ?
C10 C11 H11 125.3 . . ?
N5 C10 H10 126.3 . . ?
C11 C10 N5 107.4(12) . . ?
C11 C10 H10 126.3 . . ?
N1 C1 H1 126.3 . . ?
N1 C1 C2 107.5(14) . . ?
C2 C1 H1 126.3 . . ?
N4 C2 C1 107.1(14) . . ?
N4 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
F2 B1 F1 103(2) . . ?
F2 B1 F3 109(2) . . ?
F4 B1 F2 109(3) . . ?
F4 B1 F1 116(2) . . ?
F4 B1 F3 113(2) . . ?
F3 B1 F1 106(3) . . ?
F1A B1 F4A 106(3) . . ?
F2A B1 F1A 107(3) . . ?
F2A B1 F4A 97(3) . . ?
F3A B1 F1A 109(3) . . ?
F3A B1 F2A 128(4) . . ?
F3A B1 F4A 108(3) . . ?

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
I1 C6 C5 C4 -179.2(9) . . . . ?
Fe1 N2 C9 N5 -177.7(7) . . . . ?
Fe1 N2 C9 C8 3.1(14) . . . . ?
Fe1 N2 C11 C10 175.8(10) . . . . ?
Fe1 N3 C4 C5 -176.8(9) . . . . ?
Fe1 N3 C4 C3 1.4(13) . . . . ?
Fe1 N3 C8 C9 -1.4(12) . . . . ?
Fe1 N3 C8 C7 177.0(9) . . . . ?
Fe1 N1 C3 C4 5.1(16) . . . . ?
Fe1 N1 C3 N4 -175.2(8) . . . . ?
Fe1 N1 C1 C2 173.1(11) . . . . ?
N2 C9 N5 C10 0.8(15) . . . . ?
N2 C9 C8 N3 -1.3(16) . . . . ?
N2 C9 C8 C7 -179.5(12) . . . . ?
N2 C11 C10 N5 -0.3(16) . . . . ?
N3 C4 C5 C6 -2.0(19) . . . . ?
N3 C4 C3 N1 -4.4(17) . . . . ?
N3 C4 C3 N4 175.9(13) . . . . ?
N1 C3 N4 C2 -0.2(17) . . . . ?
N1 C1 C2 N4 0.7(19) . . . . ?
C9 N2 C11 C10 0.7(15) . . . . ?
C9 N5 C10 C11 -0.3(16) . . . . ?
C4 N3 C8 C9 179.2(10) . . . . ?
C4 N3 C8 C7 -2.4(17) . . . . ?
C4 C3 N4 C2 179.5(14) . . . . ?
N5 C9 C8 N3 179.6(11) . . . . ?
N5 C9 C8 C7 1(2) . . . . ?
C7 C6 C5 C4 1.0(19) . . . . ?
C8 N3 C4 C5 2.7(17) . . . . ?
C8 N3 C4 C3 -179.2(10) . . . . ?
C8 C9 N5 C10 180.0(12) . . . . ?
C8 C7 C6 I1 179.4(9) . . . . ?
C8 C7 C6 C5 -0.7(18) . . . . ?
C6 C7 C8 N3 1.4(18) . . . . ?
C6 C7 C8 C9 179.5(11) . . . . ?
C5 C4 C3 N1 173.5(13) . . . . ?
C5 C4 C3 N4 -6(2) . . . . ?
C3 N1 C1 C2 -0.8(17) . . . . ?
C3 C4 C5 C6 -179.7(13) . . . . ?
C3 N4 C2 C1 -0.3(19) . . . . ?
C11 N2 C9 N5 -0.9(14) . . . . ?
C11 N2 C9 C8 179.8(10) . . . . ?
C1 N1 C3 C4 -179.1(11) . . . . ?
C1 N1 C3 N4 0.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT026_Fe-BF4-400K         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE:  The alert is generated due to weak X-ray diffraction at 400 K.
;
# 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_Fe-Et3N
_database_code_depnum_ccdc_archive 'CCDC 2378480'
loop_
_audit_author_name
_audit_author_address
'Xu Ying'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H12 Fe I2 N10, H2 O, C6 H16 N'
_chemical_formula_sum            'C28 H30 Fe I2 N11 O'
_chemical_formula_weight         846.28
_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'
I I -0.4742 1.8119 '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'

_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                   14.7593(13)
_cell_length_b                   12.8026(13)
_cell_length_c                   17.5364(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.631(3)
_cell_angle_gamma                90
_cell_volume                     3256.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      25.035
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.8602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3748
_reflns_number_total             5769
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.069
_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)+(0.0992P)²+23.0449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C23-C24
 1.58 with sigma of 0.05
 N11-H11A
 0.88 with sigma of 0.05
 N11-C24
 1.58 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
N11 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Everything fixed:
 O1, H1A, H1B, H11A
4.b Riding coordinates:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
4.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C18(H18), C21(H21), C22(H22)
4.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 1.03468(6) 0.26507(8) 0.79122(6) 0.0658(3) Uani 1 1 d . . . . .
I2 I 0.22062(6) 0.68314(8) 0.87069(6) 0.0729(4) Uani 1 1 d . . . . .
Fe1 Fe 0.62257(10) 0.46700(11) 0.82715(9) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.6095(6) 0.3278(7) 0.8680(5) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6703(6) 0.5874(7) 0.7794(5) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.7406(6) 0.4122(7) 0.8172(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.5478(6) 0.4248(7) 0.7299(5) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.6600(5) 0.5266(6) 0.9288(5) 0.0350(19) Uani 1 1 d . . . . .
N6 N 0.5071(6) 0.5258(6) 0.8390(5) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.6744(7) 0.1677(7) 0.8932(6) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.7911(7) 0.6593(7) 0.7350(6) 0.051(2) Uani 1 1 d . . . . .
N9 N 0.4069(6) 0.4184(6) 0.6519(5) 0.044(2) Uani 1 1 d . . . . .
N10 N 0.6210(7) 0.6266(7) 1.0230(6) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5469(8) 0.2637(8) 0.8917(7) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.487150 0.282028 0.896296 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5866(9) 0.1675(10) 0.9078(7) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.557946 0.110412 0.926010 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6847(8) 0.2647(8) 0.8699(7) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.7623(7) 0.3142(8) 0.8429(6) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.8485(7) 0.2717(10) 0.8371(7) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.863787 0.203472 0.852677 0.056 Uiso 1 1 calc R U . . .
C6 C 0.9097(8) 0.3345(10) 0.8075(7) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.8870(7) 0.4363(10) 0.7822(7) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.928600 0.477426 0.761724 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8015(7) 0.4739(8) 0.7885(6) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.7576(7) 0.5753(8) 0.7664(6) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.7182(9) 0.7273(9) 0.7280(8) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.717912 0.793913 0.706847 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6462(9) 0.6850(8) 0.7560(7) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.590529 0.717754 0.758406 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5558(8) 0.3650(9) 0.6668(7) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.608767 0.332279 0.657052 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4702(9) 0.3633(9) 0.6211(8) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.456679 0.328277 0.573892 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4586(7) 0.4544(8) 0.7186(6) 0.039(3) Uani 1 1 d . . . . .
C15 C 0.4326(7) 0.5158(8) 0.7818(6) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.3506(7) 0.5617(9) 0.7895(7) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.299796 0.558813 0.749326 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3455(8) 0.6116(9) 0.8571(7) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.4201(7) 0.6224(8) 0.9155(7) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.414977 0.657631 0.960874 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5046(7) 0.5795(7) 0.9058(6) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.5931(7) 0.5814(8) 0.9559(6) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.7107(9) 0.5996(10) 1.0423(7) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.749768 0.618892 1.087992 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7364(8) 0.5387(9) 0.9842(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.794677 0.511573 0.983463 0.058 Uiso 1 1 calc R U . . .
O1 O 0.137810 0.459720 0.624770 0.286 Uani 1 1 d . . . . .
H1A H 0.078470 0.449450 0.619670 0.429 Uiso 1 1 d . U . . .
H1B H 0.166320 0.507720 0.652990 0.429 Uiso 1 1 d . U . . .
N11 N 0.7619(14) 0.930(2) 0.9618(12) 0.162(6) Uani 1 1 d D U . . .
C23 C 0.905(2) 0.749(3) 0.9632(19) 0.232(11) Uani 1 1 d D U . . .
H23A H 0.906688 0.689915 0.929569 0.348 Uiso 1 1 calc R U . . .
H23B H 0.901650 0.724507 1.014440 0.348 Uiso 1 1 calc R U . . .
H23C H 0.959322 0.790166 0.964931 0.348 Uiso 1 1 calc R U . . .
H11A H 0.717860 0.950590 0.929730 0.279 Uiso 1 1 d D U . . .
C24 C 0.8065(19) 0.825(2) 0.9275(16) 0.182(7) Uani 1 1 d D U . . .
H24A H 0.815074 0.846447 0.876141 0.219 Uiso 1 1 calc R U . . .
H24B H 0.756170 0.775483 0.918915 0.219 Uiso 1 1 calc R U . . .
C25 C 0.7261(17) 0.886(2) 1.0288(14) 0.151(6) Uani 1 1 d . U . . .
H25A H 0.692716 0.822661 1.011909 0.181 Uiso 1 1 calc R U . . .
H25B H 0.778440 0.866966 1.068264 0.181 Uiso 1 1 calc R U . . .
C26 C 0.6659(17) 0.953(2) 1.0651(13) 0.146(8) Uani 1 1 d . U . . .
H26A H 0.617868 0.980676 1.026077 0.219 Uiso 1 1 d R U . . .
H26B H 0.701267 1.008697 1.092077 0.219 Uiso 1 1 d R U . . .
H26C H 0.639118 0.911866 1.101207 0.219 Uiso 1 1 d R U . . .
C27 C 0.8148(18) 1.029(3) 0.9967(16) 0.177(7) Uani 1 1 d . U . . .
H27A H 0.842862 1.061857 0.956960 0.212 Uiso 1 1 calc R U . . .
H27B H 0.771030 1.077976 1.011452 0.212 Uiso 1 1 calc R U . . .
C28 C 0.8894(19) 1.007(3) 1.0670(17) 0.207(10) Uani 1 1 d . U . . .
H28A H 0.920446 0.942837 1.059204 0.310 Uiso 1 1 d R U . . .
H28B H 0.860746 1.000027 1.111664 0.310 Uiso 1 1 d R U . . .
H28C H 0.933256 1.062927 1.075104 0.310 Uiso 1 1 d 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
I1 C6 2.114(11) . ?
I2 C17 2.111(11) . ?
Fe1 N1 1.944(9) . ?
Fe1 N2 1.946(9) . ?
Fe1 N3 1.915(8) . ?
Fe1 N4 1.929(9) . ?
Fe1 N5 1.924(9) . ?
Fe1 N6 1.909(8) . ?
N1 C1 1.357(13) . ?
N1 C3 1.369(13) . ?
N2 C9 1.359(12) . ?
N2 C11 1.343(14) . ?
N3 C4 1.352(13) . ?
N3 C8 1.361(13) . ?
N4 C12 1.368(14) . ?
N4 C14 1.349(13) . ?
N5 C20 1.365(13) . ?
N5 C22 1.355(14) . ?
N6 C15 1.351(13) . ?
N6 C19 1.365(13) . ?
N7 C2 1.367(14) . ?
N7 C3 1.324(14) . ?
N8 C9 1.343(14) . ?
N8 C10 1.372(15) . ?
N9 C13 1.360(14) . ?
N9 C14 1.353(14) . ?
N10 C20 1.309(14) . ?
N10 C21 1.350(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.462(15) . ?
C4 C5 1.405(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(17) . ?
C6 C7 1.398(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(14) . ?
C8 C9 1.470(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.366(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.467(15) . ?
C15 C16 1.374(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(16) . ?
C17 C18 1.366(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(13) . ?
C19 C20 1.433(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(16) . ?
C22 H22 0.9300 . ?
O1 H1A 0.8738 . ?
O1 H1B 0.8502 . ?
N11 H11A 0.8223 . ?
N11 C24 1.65(3) . ?
N11 C25 1.48(3) . ?
N11 C27 1.56(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.77(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.46(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9602 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.52(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9601 . ?

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
N1 Fe1 N2 162.3(4) . . ?
N3 Fe1 N1 81.5(4) . . ?
N3 Fe1 N2 81.0(4) . . ?
N3 Fe1 N4 101.4(4) . . ?
N3 Fe1 N5 96.8(4) . . ?
N4 Fe1 N1 89.4(4) . . ?
N4 Fe1 N2 92.0(4) . . ?
N5 Fe1 N1 93.1(4) . . ?
N5 Fe1 N2 91.1(4) . . ?
N5 Fe1 N4 161.7(3) . . ?
N6 Fe1 N1 99.8(3) . . ?
N6 Fe1 N2 97.8(3) . . ?
N6 Fe1 N3 177.9(4) . . ?
N6 Fe1 N4 80.2(4) . . ?
N6 Fe1 N5 81.5(4) . . ?
C1 N1 Fe1 141.9(8) . . ?
C1 N1 C3 103.4(9) . . ?
C3 N1 Fe1 114.5(7) . . ?
C9 N2 Fe1 114.3(7) . . ?
C11 N2 Fe1 140.5(8) . . ?
C11 N2 C9 105.1(9) . . ?
C4 N3 Fe1 118.3(7) . . ?
C4 N3 C8 122.0(9) . . ?
C8 N3 Fe1 119.7(7) . . ?
C12 N4 Fe1 138.7(8) . . ?
C14 N4 Fe1 115.8(7) . . ?
C14 N4 C12 105.4(9) . . ?
C20 N5 Fe1 115.1(7) . . ?
C22 N5 Fe1 140.2(7) . . ?
C22 N5 C20 104.6(9) . . ?
C15 N6 Fe1 120.1(7) . . ?
C15 N6 C19 122.5(8) . . ?
C19 N6 Fe1 117.3(7) . . ?
C3 N7 C2 103.1(9) . . ?
C9 N8 C10 101.7(9) . . ?
C14 N9 C13 101.6(9) . . ?
C20 N10 C21 104.0(9) . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.5(10) . . ?
C2 C1 H1 125.8 . . ?
N7 C2 C1 110.1(10) . . ?
N7 C2 H2 124.9 . . ?
C1 C2 H2 124.9 . . ?
N1 C3 C4 114.6(9) . . ?
N7 C3 N1 115.0(10) . . ?
N7 C3 C4 130.4(10) . . ?
N3 C4 C3 111.0(9) . . ?
N3 C4 C5 119.9(10) . . ?
C5 C4 C3 129.0(10) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(11) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 I1 117.0(9) . . ?
C5 C6 C7 121.9(10) . . ?
C7 C6 I1 120.9(9) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(10) . . ?
C8 C7 H7 121.0 . . ?
N3 C8 C7 120.4(10) . . ?
N3 C8 C9 108.7(8) . . ?
C7 C8 C9 130.9(10) . . ?
N2 C9 C8 116.1(9) . . ?
N8 C9 N2 114.2(10) . . ?
N8 C9 C8 129.7(9) . . ?
N8 C10 H10 124.2 . . ?
C11 C10 N8 111.5(10) . . ?
C11 C10 H10 124.2 . . ?
N2 C11 C10 107.5(10) . . ?
N2 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
N4 C12 H12 127.0 . . ?
C13 C12 N4 106.0(10) . . ?
C13 C12 H12 127.0 . . ?
N9 C13 C12 112.8(11) . . ?
N9 C13 H13 123.6 . . ?
C12 C13 H13 123.6 . . ?
N4 C14 N9 114.3(9) . . ?
N4 C14 C15 115.0(10) . . ?
N9 C14 C15 130.6(10) . . ?
N6 C15 C14 108.8(8) . . ?
N6 C15 C16 119.9(10) . . ?
C16 C15 C14 131.4(10) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(11) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 I2 119.5(9) . . ?
C16 C17 C18 122.3(10) . . ?
C18 C17 I2 118.1(8) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(10) . . ?
C19 C18 H18 120.6 . . ?
N6 C19 C18 117.9(10) . . ?
N6 C19 C20 111.6(8) . . ?
C18 C19 C20 130.6(10) . . ?
N5 C20 C19 114.5(9) . . ?
N10 C20 N5 114.4(10) . . ?
N10 C20 C19 131.1(10) . . ?
N10 C21 H21 124.8 . . ?
N10 C21 C22 110.4(11) . . ?
C22 C21 H21 124.8 . . ?
N5 C22 C21 106.6(10) . . ?
N5 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
H1A O1 H1B 123.2 . . ?
C24 N11 H11A 109.4 . . ?
C25 N11 H11A 108.2 . . ?
C25 N11 C24 102(2) . . ?
C25 N11 C27 103(2) . . ?
C27 N11 H11A 106.1 . . ?
C27 N11 C24 127(2) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N11 C24 C23 133(2) . . ?
N11 C24 H24A 104.1 . . ?
N11 C24 H24B 104.1 . . ?
C23 C24 H24A 104.1 . . ?
C23 C24 H24B 104.1 . . ?
H24A C24 H24B 105.5 . . ?
N11 C25 H25A 107.9 . . ?
N11 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 N11 118(2) . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 H26C 109.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 H27A 108.8 . . ?
N11 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 N11 114(2) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 108.4 . . ?
C27 C28 H28C 110.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C6 C7 C8 174.6(9) . . . . ?
I2 C17 C18 C19 -177.1(7) . . . . ?
Fe1 N1 C1 C2 174.5(9) . . . . ?
Fe1 N1 C3 N7 -176.0(8) . . . . ?
Fe1 N1 C3 C4 1.6(13) . . . . ?
Fe1 N2 C9 N8 -178.6(8) . . . . ?
Fe1 N2 C9 C8 1.2(12) . . . . ?
Fe1 N2 C11 C10 178.6(10) . . . . ?
Fe1 N3 C4 C3 3.9(12) . . . . ?
Fe1 N3 C4 C5 -179.5(8) . . . . ?
Fe1 N3 C8 C7 178.9(8) . . . . ?
Fe1 N3 C8 C9 -2.8(12) . . . . ?
Fe1 N4 C12 C13 175.2(9) . . . . ?
Fe1 N4 C14 N9 -176.4(7) . . . . ?
Fe1 N4 C14 C15 0.9(11) . . . . ?
Fe1 N5 C20 N10 -176.2(7) . . . . ?
Fe1 N5 C20 C19 3.8(11) . . . . ?
Fe1 N5 C22 C21 175.4(9) . . . . ?
Fe1 N6 C15 C14 1.5(11) . . . . ?
Fe1 N6 C15 C16 -177.5(8) . . . . ?
Fe1 N6 C19 C18 -179.6(7) . . . . ?
Fe1 N6 C19 C20 0.2(10) . . . . ?
N1 C1 C2 N7 -1.2(14) . . . . ?
N1 C3 C4 N3 -3.4(14) . . . . ?
N1 C3 C4 C5 -179.6(11) . . . . ?
N3 C4 C5 C6 2.4(17) . . . . ?
N3 C8 C9 N2 1.0(13) . . . . ?
N3 C8 C9 N8 -179.2(11) . . . . ?
N4 C12 C13 N9 -0.6(14) . . . . ?
N4 C14 C15 N6 -1.5(12) . . . . ?
N4 C14 C15 C16 177.4(11) . . . . ?
N6 C15 C16 C17 -3.7(16) . . . . ?
N6 C19 C20 N5 -2.6(12) . . . . ?
N6 C19 C20 N10 177.4(10) . . . . ?
N7 C3 C4 N3 173.7(12) . . . . ?
N7 C3 C4 C5 -3(2) . . . . ?
N8 C10 C11 N2 -1.9(15) . . . . ?
N9 C14 C15 N6 175.2(10) . . . . ?
N9 C14 C15 C16 -5.9(19) . . . . ?
N10 C21 C22 N5 -1.2(14) . . . . ?
C1 N1 C3 N7 -0.4(13) . . . . ?
C1 N1 C3 C4 177.2(10) . . . . ?
C2 N7 C3 N1 -0.3(14) . . . . ?
C2 N7 C3 C4 -177.4(13) . . . . ?
C3 N1 C1 C2 1.0(13) . . . . ?
C3 N7 C2 C1 0.9(14) . . . . ?
C3 C4 C5 C6 178.3(12) . . . . ?
C4 N3 C8 C7 2.3(16) . . . . ?
C4 N3 C8 C9 -179.5(10) . . . . ?
C4 C5 C6 I1 -175.4(8) . . . . ?
C4 C5 C6 C7 -1.4(19) . . . . ?
C5 C6 C7 C8 0.9(19) . . . . ?
C6 C7 C8 N3 -1.2(17) . . . . ?
C6 C7 C8 C9 -179.0(12) . . . . ?
C7 C8 C9 N2 179.0(12) . . . . ?
C7 C8 C9 N8 -1(2) . . . . ?
C8 N3 C4 C3 -179.5(10) . . . . ?
C8 N3 C4 C5 -2.9(16) . . . . ?
C9 N2 C11 C10 1.5(13) . . . . ?
C9 N8 C10 C11 1.4(14) . . . . ?
C10 N8 C9 N2 -0.4(13) . . . . ?
C10 N8 C9 C8 179.8(12) . . . . ?
C11 N2 C9 N8 -0.7(13) . . . . ?
C11 N2 C9 C8 179.1(10) . . . . ?
C12 N4 C14 N9 -0.2(12) . . . . ?
C12 N4 C14 C15 177.1(9) . . . . ?
C13 N9 C14 N4 -0.2(12) . . . . ?
C13 N9 C14 C15 -176.9(11) . . . . ?
C14 N4 C12 C13 0.4(12) . . . . ?
C14 N9 C13 C12 0.4(13) . . . . ?
C14 C15 C16 C17 177.5(11) . . . . ?
C15 N6 C19 C18 2.1(14) . . . . ?
C15 N6 C19 C20 -178.1(9) . . . . ?
C15 C16 C17 I2 179.9(8) . . . . ?
C15 C16 C17 C18 3.8(17) . . . . ?
C16 C17 C18 C19 -0.9(17) . . . . ?
C17 C18 C19 N6 -2.0(14) . . . . ?
C17 C18 C19 C20 178.2(10) . . . . ?
C18 C19 C20 N5 177.2(10) . . . . ?
C18 C19 C20 N10 -2.8(19) . . . . ?
C19 N6 C15 C14 179.8(8) . . . . ?
C19 N6 C15 C16 0.8(15) . . . . ?
C20 N5 C22 C21 0.6(12) . . . . ?
C20 N10 C21 C22 1.2(13) . . . . ?
C21 N10 C20 N5 -0.8(13) . . . . ?
C21 N10 C20 C19 179.2(11) . . . . ?
C22 N5 C20 N10 0.1(12) . . . . ?
C22 N5 C20 C19 -179.9(9) . . . . ?
C24 N11 C25 C26 -169(2) . . . . ?
C24 N11 C27 C28 -59(4) . . . . ?
C25 N11 C24 C23 -70(4) . . . . ?
C25 N11 C27 C28 57(3) . . . . ?
C27 N11 C24 C23 46(4) . . . . ?
C27 N11 C25 C26 59(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_Fe-Et3N             
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PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE:  This problem may result from the disordered nature of O1 atom.
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# end Validation Reply Form
