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

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

data_5
_audit_block_doi                 10.5517/ccdc.csd.cc28tt64
_database_code_depnum_ccdc_archive 'CCDC 2110176'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2021-xqd8s 2021
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_vrf_RINTA01_5                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The best available crystal was till very small and, hence,
of a low reflective power.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H30 Fe N7 O3, Cl, C H4 O'
_chemical_formula_sum            'C16 H34 Cl Fe N7 O4'
_chemical_formula_weight         479.80
_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'
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'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   18.597(13)
_cell_length_b                   13.184(9)
_cell_length_c                   19.167(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4700(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    778
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.7161.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.1
_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  0.4294
_diffrn_reflns_av_unetI/netI     0.2247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43471
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1872
_reflns_number_total             4610
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      0.915
_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)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N5(H5), N6(H6), N7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_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
Fe1 Fe 0.83547(5) 0.56661(7) 0.77481(5) 0.0239(3) Uani 1 1 d . . . . .
O1 O 0.7768(2) 0.6819(3) 0.7771(3) 0.0259(11) Uani 1 1 d . . . . .
O2 O 0.7851(2) 0.5025(3) 0.8468(2) 0.0264(12) Uani 1 1 d . . . . .
O3 O 0.9034(2) 0.6227(3) 0.8350(2) 0.0245(11) Uani 1 1 d . . . . .
N1 N 0.7637(3) 0.7218(4) 0.8427(3) 0.0248(14) Uani 1 1 d . . . . .
N2 N 0.7703(3) 0.5611(4) 0.9054(3) 0.0248(13) Uani 1 1 d . . . . .
N3 N 0.8766(3) 0.6684(4) 0.8945(3) 0.0272(14) Uani 1 1 d . . . . .
N4 N 0.7705(3) 0.7407(5) 0.9931(3) 0.0317(15) Uani 1 1 d . . . . .
N5 N 0.7709(3) 0.5056(4) 0.6948(3) 0.0264(14) Uani 1 1 d . . . . .
H5 H 0.7197 0.5046 0.7107 0.032 Uiso 1 1 calc R U . . .
N6 N 0.8941(3) 0.4342(4) 0.7573(3) 0.0294(14) Uani 1 1 d . . . . .
H6 H 0.9168 0.4126 0.8022 0.035 Uiso 1 1 calc R U . . .
N7 N 0.8968(3) 0.6169(4) 0.6894(3) 0.0263(14) Uani 1 1 d . . . . .
H7 H 0.9064 0.6911 0.6946 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7245(3) 0.6497(5) 0.8874(4) 0.0289(18) Uani 1 1 d . . . . .
C2 C 0.7070(4) 0.7044(6) 0.9563(4) 0.0336(19) Uani 1 1 d . . . . .
H2A H 0.6752 0.7628 0.9462 0.040 Uiso 1 1 calc R U . . .
H2B H 0.6803 0.6574 0.9871 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8386(4) 0.5949(5) 0.9394(4) 0.0280(17) Uani 1 1 d . . . . .
C4 C 0.8176(4) 0.6530(5) 1.0064(4) 0.0355(19) Uani 1 1 d . . . . .
H4A H 0.7928 0.6058 1.0386 0.043 Uiso 1 1 calc R U . . .
H4B H 0.8619 0.6768 1.0299 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8305(4) 0.7575(5) 0.8768(3) 0.0220(15) Uani 1 1 d . . . . .
C6 C 0.8099(4) 0.8093(5) 0.9455(4) 0.0312(19) Uani 1 1 d . . . . .
H6A H 0.8540 0.8336 0.9690 0.037 Uiso 1 1 calc R U . . .
H6B H 0.7795 0.8691 0.9353 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6549(3) 0.6150(5) 0.8534(4) 0.0320(18) Uani 1 1 d . . . . .
H7A H 0.6219 0.6726 0.8495 0.048 Uiso 1 1 calc R U . . .
H7B H 0.6328 0.5618 0.8820 0.048 Uiso 1 1 calc R U . . .
H7C H 0.6653 0.5881 0.8068 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8857(4) 0.5046(5) 0.9571(4) 0.0328(19) Uani 1 1 d . . . . .
H8A H 0.8977 0.4677 0.9143 0.049 Uiso 1 1 calc R U . . .
H8B H 0.8598 0.4595 0.9891 0.049 Uiso 1 1 calc R U . . .
H8C H 0.9300 0.5282 0.9795 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8704(4) 0.8302(5) 0.8299(4) 0.0288(18) Uani 1 1 d . . . . .
H9A H 0.8882 0.7938 0.7888 0.043 Uiso 1 1 calc R U . . .
H9B H 0.9111 0.8595 0.8554 0.043 Uiso 1 1 calc R U . . .
H9C H 0.8379 0.8846 0.8151 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7936(4) 0.4001(5) 0.6774(4) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.8216 0.4001 0.6335 0.042 Uiso 1 1 calc R U . . .
H10B H 0.7506 0.3570 0.6705 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8395(4) 0.3570(5) 0.7367(4) 0.0331(18) Uani 1 1 d . . . . .
H11A H 0.8086 0.3403 0.7772 0.040 Uiso 1 1 calc R U . . .
H11B H 0.8638 0.2942 0.7211 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9520(4) 0.4485(6) 0.7040(4) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.9371 0.4178 0.6591 0.045 Uiso 1 1 calc R U . . .
H12B H 0.9967 0.4147 0.7196 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9653(3) 0.5612(6) 0.6943(4) 0.0358(19) Uani 1 1 d . . . . .
H13A H 0.9935 0.5874 0.7342 0.043 Uiso 1 1 calc R U . . .
H13B H 0.9937 0.5723 0.6512 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8581(4) 0.5989(6) 0.6221(4) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.8797 0.5401 0.5977 0.041 Uiso 1 1 calc R U . . .
H14B H 0.8632 0.6591 0.5916 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7781(4) 0.5783(6) 0.6360(4) 0.0344(19) Uani 1 1 d . . . . .
H15A H 0.7534 0.6425 0.6477 0.041 Uiso 1 1 calc R U . . .
H15B H 0.7554 0.5497 0.5936 0.041 Uiso 1 1 calc R U . . .
Cl1 Cl 1.01649(10) 0.32120(15) 0.85700(11) 0.0426(5) Uani 1 1 d . . . . .
O1S O 1.1151(3) 0.4978(5) 0.8141(4) 0.070(2) Uani 1 1 d . . . . .
H1S H 1.0930 0.4447 0.8255 0.106 Uiso 1 1 calc R U . . .
C1S C 1.0867(4) 0.5826(7) 0.8527(5) 0.062(3) Uani 1 1 d . . . . .
H1SA H 1.1203 0.6008 0.8901 0.092 Uiso 1 1 calc R U . . .
H1SB H 1.0402 0.5640 0.8731 0.092 Uiso 1 1 calc R U . . .
H1SC H 1.0804 0.6405 0.8213 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.871(4) . ?
Fe1 O2 1.869(5) . ?
Fe1 O3 1.864(4) . ?
Fe1 N5 2.108(5) . ?
Fe1 N6 2.085(5) . ?
Fe1 N7 2.103(6) . ?
O1 N1 1.385(7) . ?
O2 N2 1.390(7) . ?
O3 N3 1.384(7) . ?
N1 C1 1.473(8) . ?
N1 C5 1.482(8) . ?
N2 C1 1.487(8) . ?
N2 C3 1.496(8) . ?
N3 C3 1.475(8) . ?
N3 C5 1.494(8) . ?
N4 C2 1.457(9) . ?
N4 C4 1.473(9) . ?
N4 C6 1.477(8) . ?
N5 H5 1.0000 . ?
N5 C10 1.491(9) . ?
N5 C15 1.485(9) . ?
N6 H6 1.0000 . ?
N6 C11 1.491(8) . ?
N6 C12 1.497(8) . ?
N7 H7 1.0000 . ?
N7 C13 1.473(8) . ?
N7 C14 1.496(8) . ?
C1 C2 1.538(10) . ?
C1 C7 1.519(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.547(9) . ?
C3 C8 1.516(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(9) . ?
C5 C9 1.509(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.441(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N5 89.7(2) . . ?
O1 Fe1 N6 171.3(2) . . ?
O1 Fe1 N7 94.5(2) . . ?
O2 Fe1 O1 93.3(2) . . ?
O2 Fe1 N5 94.5(2) . . ?
O2 Fe1 N6 90.1(2) . . ?
O2 Fe1 N7 171.5(2) . . ?
O3 Fe1 O1 93.32(19) . . ?
O3 Fe1 O2 93.6(2) . . ?
O3 Fe1 N5 171.1(2) . . ?
O3 Fe1 N6 94.4(2) . . ?
O3 Fe1 N7 89.3(2) . . ?
N6 Fe1 N5 82.0(2) . . ?
N6 Fe1 N7 81.7(2) . . ?
N7 Fe1 N5 82.1(2) . . ?
N1 O1 Fe1 115.7(4) . . ?
N2 O2 Fe1 116.4(4) . . ?
N3 O3 Fe1 116.1(3) . . ?
O1 N1 C1 111.8(5) . . ?
O1 N1 C5 111.9(5) . . ?
C1 N1 C5 111.3(5) . . ?
O2 N2 C1 111.3(5) . . ?
O2 N2 C3 110.4(5) . . ?
C1 N2 C3 110.7(5) . . ?
O3 N3 C3 111.5(5) . . ?
O3 N3 C5 111.2(5) . . ?
C3 N3 C5 112.0(5) . . ?
C2 N4 C4 108.0(6) . . ?
C2 N4 C6 107.7(5) . . ?
C4 N4 C6 107.1(5) . . ?
Fe1 N5 H5 109.0 . . ?
C10 N5 Fe1 111.0(4) . . ?
C10 N5 H5 109.0 . . ?
C15 N5 Fe1 104.7(4) . . ?
C15 N5 H5 109.0 . . ?
C15 N5 C10 114.0(5) . . ?
Fe1 N6 H6 108.7 . . ?
C11 N6 Fe1 104.9(4) . . ?
C11 N6 H6 108.7 . . ?
C11 N6 C12 113.3(5) . . ?
C12 N6 Fe1 112.4(4) . . ?
C12 N6 H6 108.7 . . ?
Fe1 N7 H7 109.1 . . ?
C13 N7 Fe1 105.2(4) . . ?
C13 N7 H7 109.1 . . ?
C13 N7 C14 113.1(5) . . ?
C14 N7 Fe1 111.1(4) . . ?
C14 N7 H7 109.1 . . ?
N1 C1 N2 111.0(5) . . ?
N1 C1 C2 107.5(6) . . ?
N1 C1 C7 111.5(6) . . ?
N2 C1 C2 106.9(6) . . ?
N2 C1 C7 110.5(5) . . ?
C7 C1 C2 109.3(5) . . ?
N4 C2 C1 113.5(6) . . ?
N4 C2 H2A 108.9 . . ?
N4 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C4 107.1(5) . . ?
N2 C3 C8 110.7(5) . . ?
N3 C3 N2 110.5(5) . . ?
N3 C3 C4 106.3(5) . . ?
N3 C3 C8 111.7(6) . . ?
C8 C3 C4 110.3(6) . . ?
N4 C4 C3 113.2(6) . . ?
N4 C4 H4A 108.9 . . ?
N4 C4 H4B 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 N3 109.4(5) . . ?
N1 C5 C6 108.1(5) . . ?
N1 C5 C9 110.6(5) . . ?
N3 C5 C6 107.4(5) . . ?
N3 C5 C9 110.6(5) . . ?
C9 C5 C6 110.6(6) . . ?
N4 C6 C5 112.4(6) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 H10A 109.7 . . ?
N5 C10 H10B 109.7 . . ?
N5 C10 C11 109.7(6) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N6 C11 C10 108.9(5) . . ?
N6 C11 H11A 109.9 . . ?
N6 C11 H11B 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N6 C12 H12A 109.9 . . ?
N6 C12 H12B 109.9 . . ?
N6 C12 C13 108.9(6) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N7 C13 C12 110.7(6) . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N7 C14 H14A 109.6 . . ?
N7 C14 H14B 109.6 . . ?
N7 C14 C15 110.2(6) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N5 C15 C14 109.5(6) . . ?
N5 C15 H15A 109.8 . . ?
N5 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 N1 C1 -62.8(5) . . . . ?
Fe1 O1 N1 C5 62.8(5) . . . . ?
Fe1 O2 N2 C1 61.4(5) . . . . ?
Fe1 O2 N2 C3 -62.0(5) . . . . ?
Fe1 O3 N3 C3 62.4(6) . . . . ?
Fe1 O3 N3 C5 -63.3(5) . . . . ?
Fe1 N5 C10 C11 17.7(7) . . . . ?
Fe1 N5 C15 C14 50.7(6) . . . . ?
Fe1 N6 C11 C10 51.8(6) . . . . ?
Fe1 N6 C12 C13 16.7(7) . . . . ?
Fe1 N7 C13 C12 49.6(6) . . . . ?
Fe1 N7 C14 C15 16.2(7) . . . . ?
O1 Fe1 O2 N2 -46.9(4) . . . . ?
O1 Fe1 O3 N3 47.3(4) . . . . ?
O1 N1 C1 N2 68.1(6) . . . . ?
O1 N1 C1 C2 -175.3(5) . . . . ?
O1 N1 C1 C7 -55.5(7) . . . . ?
O1 N1 C5 N3 -68.7(6) . . . . ?
O1 N1 C5 C6 174.7(5) . . . . ?
O1 N1 C5 C9 53.4(7) . . . . ?
O2 Fe1 O1 N1 47.1(4) . . . . ?
O2 Fe1 O3 N3 -46.2(4) . . . . ?
O2 N2 C1 N1 -67.0(6) . . . . ?
O2 N2 C1 C2 176.0(5) . . . . ?
O2 N2 C1 C7 57.2(7) . . . . ?
O2 N2 C3 N3 68.4(6) . . . . ?
O2 N2 C3 C4 -176.2(5) . . . . ?
O2 N2 C3 C8 -55.9(7) . . . . ?
O3 Fe1 O1 N1 -46.7(4) . . . . ?
O3 Fe1 O2 N2 46.6(4) . . . . ?
O3 N3 C3 N2 -69.0(6) . . . . ?
O3 N3 C3 C4 175.1(5) . . . . ?
O3 N3 C3 C8 54.7(7) . . . . ?
O3 N3 C5 N1 68.6(6) . . . . ?
O3 N3 C5 C6 -174.3(5) . . . . ?
O3 N3 C5 C9 -53.5(7) . . . . ?
N1 C1 C2 N4 -59.0(7) . . . . ?
N1 C5 C6 N4 58.7(7) . . . . ?
N2 C1 C2 N4 60.3(7) . . . . ?
N2 C3 C4 N4 -58.3(7) . . . . ?
N3 C3 C4 N4 59.9(7) . . . . ?
N3 C5 C6 N4 -59.2(7) . . . . ?
N5 Fe1 O1 N1 141.7(4) . . . . ?
N5 Fe1 O2 N2 -136.9(4) . . . . ?
N5 C10 C11 N6 -46.5(7) . . . . ?
N6 Fe1 O2 N2 141.1(4) . . . . ?
N6 Fe1 O3 N3 -136.6(4) . . . . ?
N6 C12 C13 N7 -44.6(8) . . . . ?
N7 Fe1 O1 N1 -136.3(4) . . . . ?
N7 Fe1 O3 N3 141.8(4) . . . . ?
N7 C14 C15 N5 -45.2(8) . . . . ?
C1 N1 C5 N3 57.2(7) . . . . ?
C1 N1 C5 C6 -59.5(7) . . . . ?
C1 N1 C5 C9 179.3(5) . . . . ?
C1 N2 C3 N3 -55.2(7) . . . . ?
C1 N2 C3 C4 60.1(7) . . . . ?
C1 N2 C3 C8 -179.5(6) . . . . ?
C2 N4 C4 C3 56.6(7) . . . . ?
C2 N4 C6 C5 -57.3(7) . . . . ?
C3 N2 C1 N1 56.2(7) . . . . ?
C3 N2 C1 C2 -60.8(6) . . . . ?
C3 N2 C1 C7 -179.6(5) . . . . ?
C3 N3 C5 N1 -56.9(7) . . . . ?
C3 N3 C5 C6 60.2(7) . . . . ?
C3 N3 C5 C9 -178.9(5) . . . . ?
C4 N4 C2 C1 -57.6(8) . . . . ?
C4 N4 C6 C5 58.5(7) . . . . ?
C5 N1 C1 N2 -57.8(7) . . . . ?
C5 N1 C1 C2 58.8(6) . . . . ?
C5 N1 C1 C7 178.6(5) . . . . ?
C5 N3 C3 N2 56.2(7) . . . . ?
C5 N3 C3 C4 -59.6(7) . . . . ?
C5 N3 C3 C8 179.9(5) . . . . ?
C6 N4 C2 C1 57.7(8) . . . . ?
C6 N4 C4 C3 -59.1(7) . . . . ?
C7 C1 C2 N4 179.9(6) . . . . ?
C8 C3 C4 N4 -178.8(6) . . . . ?
C9 C5 C6 N4 179.9(6) . . . . ?
C10 N5 C15 C14 -70.8(7) . . . . ?
C11 N6 C12 C13 135.4(6) . . . . ?
C12 N6 C11 C10 -71.1(7) . . . . ?
C13 N7 C14 C15 134.3(6) . . . . ?
C14 N7 C13 C12 -71.9(7) . . . . ?
C15 N5 C10 C11 135.6(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 154.5 41.7 ?
2 0.000 0.500 0.500 154.5 41.7 ?
3 0.500 0.000 0.500 154.5 41.7 ?
4 0.500 0.500 0.000 154.5 41.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
