# 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_AH_1HAQ_Fc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2166422'
loop_
_audit_author_name
_audit_author_address
'wen zhou'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_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         'C29 H23 Fe N3 O3'
_chemical_formula_sum            'C29 H23 Fe N3 O3'
_chemical_formula_weight         517.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5846(11)
_cell_length_b                   10.9289(12)
_cell_length_c                   12.3271(14)
_cell_angle_alpha                96.266(2)
_cell_angle_beta                 104.325(2)
_cell_angle_gamma                106.238(2)
_cell_volume                     1178.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         1.737
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APX-II'
_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                3080
_reflns_number_total             4299
_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       ?
_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  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.018
_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)+(0.0394P)²+0.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(C30)=Sof(H30)=Sof(N4)=
 Sof(N5)=Sof(C35)=Sof(H35)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C22)=Sof(C18)=Sof(H18)=Sof(N1)=
 Sof(N2)=Sof(C17)=Sof(H17)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C30(H30), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C35(H35),
 C17(H17)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.21435(5) 0.71410(4) 0.09359(4) 0.03767(16) Uani 1 1 d . . . . .
O1 O 0.5185(2) 0.70739(17) 0.41955(16) 0.0435(5) Uani 1 1 d . . . . .
O2 O 0.4784(2) 0.49047(19) 0.28853(17) 0.0538(6) Uani 1 1 d . . . . .
O3 O 0.9382(3) 0.4139(2) 0.59197(19) 0.0686(7) Uani 1 1 d . . . . .
N3 N 0.3211(3) 0.9274(2) 0.3184(2) 0.0544(7) Uani 1 1 d . . . . .
C1 C 0.5412(4) 0.2619(3) 0.2440(3) 0.0472(8) Uani 1 1 d . . . . .
H1 H 0.459322 0.275461 0.190525 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5776(4) 0.1506(3) 0.2237(3) 0.0575(9) Uani 1 1 d . . . . .
H2 H 0.520199 0.087367 0.156502 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6973(4) 0.1294(3) 0.3001(3) 0.0604(10) Uani 1 1 d . . . . .
H3 H 0.722646 0.052483 0.285071 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7787(4) 0.2199(3) 0.3975(3) 0.0560(9) Uani 1 1 d . . . . .
H4 H 0.860216 0.205290 0.450490 0.067 Uiso 1 1 calc R U . . .
C5 C 0.7426(3) 0.3337(3) 0.4193(3) 0.0407(7) Uani 1 1 d . . . . .
C6 C 0.6228(3) 0.3548(3) 0.3418(2) 0.0366(7) Uani 1 1 d . . . . .
C7 C 0.5812(3) 0.4753(3) 0.3610(2) 0.0347(7) Uani 1 1 d . . . . .
C8 C 0.6687(3) 0.5724(3) 0.4669(2) 0.0328(7) Uani 1 1 d . . . . .
C9 C 0.7899(3) 0.5506(3) 0.5456(2) 0.0386(7) Uani 1 1 d . . . . .
C10 C 0.8316(4) 0.4306(3) 0.5241(3) 0.0448(8) Uani 1 1 d . . . . .
C11 C 0.6382(3) 0.6890(3) 0.4934(2) 0.0355(7) Uani 1 1 d . . . . .
C12 C 0.7272(3) 0.7797(3) 0.5918(2) 0.0433(8) Uani 1 1 d . . . . .
H12 H 0.707226 0.859007 0.608119 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8442(4) 0.7539(3) 0.6651(3) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.904614 0.815899 0.732407 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8755(4) 0.6405(3) 0.6430(3) 0.0502(8) Uani 1 1 d . . . . .
H14 H 0.956327 0.623975 0.695104 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4988(3) 0.8322(3) 0.4333(2) 0.0386(7) Uani 1 1 d . . . . .
H15A H 0.593353 0.900969 0.436889 0.046 Uiso 1 1 calc R U . . .
H15B H 0.470689 0.850243 0.504009 0.046 Uiso 1 1 calc R U . . .
C36 C 0.173(2) 0.741(2) -0.0355(16) 0.052(6) Uani 0.245(13) 1 d . . P A 2
H36A H 0.100083 0.713086 -0.111742 0.078 Uiso 0.245(13) 1 calc R U P A 2
H36B H 0.209848 0.669263 -0.014300 0.078 Uiso 0.245(13) 1 calc R U P A 2
H36C H 0.259190 0.815013 -0.035581 0.078 Uiso 0.245(13) 1 calc R U P A 2
C37 C -0.049(2) 0.6792(17) 0.0477(17) 0.021(5) Uani 0.245(13) 1 d . U P A 2
C30 C 0.0964(14) 0.781(2) 0.0505(12) 0.033(5) Uani 0.245(13) 1 d . . P A 2
H30 H 0.069376 0.859696 0.030643 0.039 Uiso 0.245(13) 1 calc R U P A 2
N4 N 0.209(3) 0.821(2) 0.168(2) 0.030(5) Uani 0.245(13) 1 d . . P A 2
N5 N 0.210(3) 0.931(2) 0.223(3) 0.043(6) Uani 0.245(13) 1 d . U P A 2
C35 C 0.301(3) 0.763(2) 0.220(2) 0.027(5) Uani 0.245(13) 1 d . U P A 2
H35 H 0.315965 0.686803 0.185668 0.033 Uiso 0.245(13) 1 calc R U P A 2
C16 C 0.3744(3) 0.8267(3) 0.3314(2) 0.0365(7) Uani 1 1 d . . . . .
C31 C 0.1269(7) 0.7935(7) -0.0286(6) 0.0532(19) Uani 0.755(13) 1 d . . P A 1
H31A H 0.235196 0.834519 -0.019129 0.080 Uiso 0.755(13) 1 calc R U P A 1
H31B H 0.080637 0.860635 -0.013775 0.080 Uiso 0.755(13) 1 calc R U P A 1
H31C H 0.076781 0.744519 -0.106766 0.080 Uiso 0.755(13) 1 calc R U P A 1
C22 C -0.0530(6) 0.6393(7) 0.0541(5) 0.0303(13) Uani 0.755(13) 1 d . . P A 1
C18 C 0.1086(4) 0.7031(6) 0.0539(4) 0.0349(16) Uani 0.755(13) 1 d . . P A 1
H18 H 0.146788 0.631318 0.029847 0.042 Uiso 0.755(13) 1 calc R U P A 1
N1 N 0.2073(11) 0.7683(7) 0.1694(8) 0.0369(17) Uani 0.755(13) 1 d . . P A 1
N2 N 0.2208(9) 0.8894(8) 0.2158(10) 0.053(2) Uani 0.755(13) 1 d . . P A 1
C17 C 0.3025(10) 0.7238(7) 0.2412(6) 0.0314(16) Uani 0.755(13) 1 d . . P A 1
H17 H 0.316874 0.641183 0.232052 0.038 Uiso 0.755(13) 1 calc R U P A 1
C20 C -0.2542(4) 0.5231(3) 0.0977(3) 0.0476(8) Uani 1 1 d . . . . .
H20 H -0.317695 0.472602 0.141208 0.057 Uiso 1 1 calc R U . . .
C21 C -0.0971(4) 0.5897(3) 0.1392(3) 0.0459(8) Uani 1 1 d . . . . .
H21 H -0.029702 0.594819 0.216929 0.055 Uiso 1 1 calc R U . A 1
C23 C -0.1831(3) 0.6167(3) -0.0441(2) 0.0408(7) Uani 1 1 d . . . . .
H23 H -0.183161 0.644296 -0.118794 0.049 Uiso 1 1 calc R U . A 1
C24 C -0.3069(3) 0.5394(3) -0.0152(3) 0.0411(8) Uani 1 1 d . . . . .
H24 H -0.413945 0.502849 -0.065689 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2612(4) 0.8780(3) 0.0556(3) 0.0647(10) Uani 1 1 d . . . . .
H25 H -0.270282 0.906250 -0.019570 0.078 Uiso 1 1 calc R U . . .
C26 C -0.3799(4) 0.7987(3) 0.0884(4) 0.0632(10) Uani 1 1 d . . . . .
H26 H -0.488175 0.760756 0.040574 0.076 Uiso 1 1 calc R U . . .
C27 C -0.3205(5) 0.7800(4) 0.1995(4) 0.0739(11) Uani 1 1 d . . . . .
H27 H -0.378760 0.728019 0.245165 0.089 Uiso 1 1 calc R U . . .
C28 C -0.1624(5) 0.8500(4) 0.2350(3) 0.0760(12) Uani 1 1 d . . . . .
H28 H -0.089290 0.855951 0.310552 0.091 Uiso 1 1 calc R U . . .
C29 C -0.1272(4) 0.9097(3) 0.1455(4) 0.0701(12) Uani 1 1 d . . . . .
H29 H -0.024428 0.965140 0.145969 0.084 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 C37 1.93(2) . ?
Fe1 C22 2.071(6) . ?
Fe1 C20 2.023(3) . ?
Fe1 C21 2.034(3) . ?
Fe1 C23 2.035(3) . ?
Fe1 C24 2.033(3) . ?
Fe1 C25 2.039(3) . ?
Fe1 C26 2.040(3) . ?
Fe1 C27 2.029(4) . ?
Fe1 C28 2.021(3) . ?
Fe1 C29 2.028(3) . ?
O1 C11 1.355(3) . ?
O1 C15 1.427(3) . ?
O2 C7 1.218(3) . ?
O3 C10 1.221(3) . ?
N3 N5 1.39(3) . ?
N3 C16 1.345(3) . ?
N3 N2 1.325(10) . ?
C1 C2 1.371(4) . ?
C1 C6 1.385(4) . ?
C2 C3 1.385(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.397(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.473(4) . ?
C6 C7 1.491(4) . ?
C7 C8 1.480(4) . ?
C8 C9 1.413(4) . ?
C8 C11 1.408(4) . ?
C9 C10 1.490(4) . ?
C9 C14 1.373(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.369(4) . ?
C15 C16 1.484(4) . ?
C36 C30 1.52(3) . ?
C37 C30 1.51(2) . ?
C37 C21 1.641(19) . ?
C37 C23 1.422(19) . ?
C30 N4 1.51(3) . ?
N4 N5 1.31(3) . ?
N4 C35 1.32(3) . ?
C35 C16 1.38(2) . ?
C16 C17 1.375(7) . ?
C31 C18 1.501(10) . ?
C22 C18 1.511(7) . ?
C22 C21 1.338(7) . ?
C22 C23 1.447(6) . ?
C18 N1 1.472(10) . ?
N1 N2 1.341(8) . ?
N1 C17 1.339(11) . ?
C20 C21 1.408(4) . ?
C20 C24 1.408(4) . ?
C23 C24 1.401(4) . ?
C25 C26 1.401(5) . ?
C25 C29 1.400(5) . ?
C26 C27 1.407(5) . ?
C27 C28 1.422(5) . ?
C28 C29 1.406(5) . ?

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
C37 Fe1 C20 77.5(5) . . ?
C37 Fe1 C21 48.8(5) . . ?
C37 Fe1 C23 41.9(6) . . ?
C37 Fe1 C24 74.3(5) . . ?
C37 Fe1 C25 116.6(5) . . ?
C37 Fe1 C26 154.7(6) . . ?
C37 Fe1 C27 157.3(6) . . ?
C37 Fe1 C28 117.8(6) . . ?
C37 Fe1 C29 100.1(5) . . ?
C20 Fe1 C22 65.6(2) . . ?
C20 Fe1 C21 40.62(12) . . ?
C20 Fe1 C23 68.06(12) . . ?
C20 Fe1 C24 40.61(11) . . ?
C20 Fe1 C25 157.73(14) . . ?
C20 Fe1 C26 121.58(15) . . ?
C20 Fe1 C27 106.05(15) . . ?
C20 Fe1 C29 159.69(15) . . ?
C21 Fe1 C22 38.0(2) . . ?
C21 Fe1 C23 68.42(12) . . ?
C21 Fe1 C25 161.09(14) . . ?
C21 Fe1 C26 156.28(15) . . ?
C23 Fe1 C22 41.26(16) . . ?
C23 Fe1 C25 109.84(14) . . ?
C23 Fe1 C26 125.33(14) . . ?
C24 Fe1 C22 66.94(17) . . ?
C24 Fe1 C21 68.42(12) . . ?
C24 Fe1 C23 40.29(11) . . ?
C24 Fe1 C25 123.29(13) . . ?
C24 Fe1 C26 108.39(13) . . ?
C25 Fe1 C22 128.5(2) . . ?
C25 Fe1 C26 40.16(14) . . ?
C26 Fe1 C22 164.2(2) . . ?
C27 Fe1 C22 155.0(2) . . ?
C27 Fe1 C21 120.14(16) . . ?
C27 Fe1 C23 160.37(15) . . ?
C27 Fe1 C24 123.21(15) . . ?
C27 Fe1 C25 68.09(17) . . ?
C27 Fe1 C26 40.47(15) . . ?
C28 Fe1 C22 121.61(19) . . ?
C28 Fe1 C20 122.62(17) . . ?
C28 Fe1 C21 106.13(14) . . ?
C28 Fe1 C23 157.89(16) . . ?
C28 Fe1 C24 159.59(17) . . ?
C28 Fe1 C25 68.00(16) . . ?
C28 Fe1 C26 68.23(15) . . ?
C28 Fe1 C27 41.11(16) . . ?
C28 Fe1 C29 40.63(15) . . ?
C29 Fe1 C22 110.5(2) . . ?
C29 Fe1 C21 123.74(13) . . ?
C29 Fe1 C23 123.34(16) . . ?
C29 Fe1 C24 158.58(16) . . ?
C29 Fe1 C25 40.27(13) . . ?
C29 Fe1 C26 67.89(15) . . ?
C29 Fe1 C27 68.62(17) . . ?
C11 O1 C15 118.5(2) . . ?
C16 N3 N5 124.8(10) . . ?
N2 N3 C16 103.6(4) . . ?
C2 C1 C6 120.6(3) . . ?
C1 C2 C3 120.6(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C10 119.8(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C10 120.4(3) . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 119.3(3) . . ?
C5 C6 C7 121.7(3) . . ?
O2 C7 C6 118.8(3) . . ?
O2 C7 C8 122.9(3) . . ?
C8 C7 C6 118.3(2) . . ?
C9 C8 C7 120.0(3) . . ?
C11 C8 C7 122.8(2) . . ?
C11 C8 C9 117.2(3) . . ?
C8 C9 C10 121.0(3) . . ?
C14 C9 C8 121.2(3) . . ?
C14 C9 C10 117.8(3) . . ?
O3 C10 C5 121.0(3) . . ?
O3 C10 C9 120.3(3) . . ?
C5 C10 C9 118.6(3) . . ?
O1 C11 C8 117.0(2) . . ?
O1 C11 C12 122.3(3) . . ?
C12 C11 C8 120.8(3) . . ?
C13 C12 C11 119.6(3) . . ?
C14 C13 C12 121.2(3) . . ?
C13 C14 C9 120.0(3) . . ?
O1 C15 C16 105.4(2) . . ?
C30 C37 Fe1 124.9(11) . . ?
C30 C37 C21 133.0(14) . . ?
C21 C37 Fe1 68.9(8) . . ?
C23 C37 Fe1 73.0(8) . . ?
C23 C37 C30 130.1(15) . . ?
C23 C37 C21 96.4(11) . . ?
C37 C30 C36 113.8(16) . . ?
N4 C30 C36 109.2(15) . . ?
N4 C30 C37 111.8(16) . . ?
N5 N4 C30 113(2) . . ?
N5 N4 C35 118(2) . . ?
C35 N4 C30 130(2) . . ?
N4 N5 N3 92.1(18) . . ?
N4 C35 C16 110.5(17) . . ?
N3 C16 C15 121.6(2) . . ?
N3 C16 C35 93.9(10) . . ?
N3 C16 C17 112.6(4) . . ?
C35 C16 C15 142.5(11) . . ?
C17 C16 C15 125.8(4) . . ?
C18 C22 Fe1 132.2(4) . . ?
C21 C22 Fe1 69.5(3) . . ?
C21 C22 C18 126.4(4) . . ?
C21 C22 C23 110.3(4) . . ?
C23 C22 Fe1 68.0(3) . . ?
C23 C22 C18 123.1(5) . . ?
C31 C18 C22 115.3(5) . . ?
N1 C18 C31 110.5(5) . . ?
N1 C18 C22 111.4(5) . . ?
N2 N1 C18 123.0(8) . . ?
C17 N1 C18 127.6(6) . . ?
C17 N1 N2 109.3(8) . . ?
N3 N2 N1 111.1(7) . . ?
N1 C17 C16 103.2(6) . . ?
C21 C20 Fe1 70.08(17) . . ?
C24 C20 Fe1 70.08(16) . . ?
C24 C20 C21 108.6(3) . . ?
C37 C21 Fe1 62.3(7) . . ?
C22 C21 Fe1 72.5(3) . . ?
C22 C21 C20 107.6(3) . . ?
C20 C21 Fe1 69.30(17) . . ?
C20 C21 C37 108.2(7) . . ?
C37 C23 Fe1 65.0(8) . . ?
C22 C23 Fe1 70.7(3) . . ?
C24 C23 Fe1 69.80(17) . . ?
C24 C23 C37 116.0(8) . . ?
C24 C23 C22 105.3(4) . . ?
C20 C24 Fe1 69.32(17) . . ?
C23 C24 Fe1 69.91(16) . . ?
C23 C24 C20 107.9(3) . . ?
C26 C25 Fe1 69.96(19) . . ?
C29 C25 Fe1 69.45(19) . . ?
C29 C25 C26 108.4(4) . . ?
C25 C26 Fe1 69.88(19) . . ?
C25 C26 C27 108.4(3) . . ?
C27 C26 Fe1 69.4(2) . . ?
C26 C27 Fe1 70.2(2) . . ?
C26 C27 C28 107.2(4) . . ?
C28 C27 Fe1 69.1(2) . . ?
C27 C28 Fe1 69.8(2) . . ?
C29 C28 Fe1 70.0(2) . . ?
C29 C28 C27 107.9(4) . . ?
C25 C29 Fe1 70.28(18) . . ?
C25 C29 C28 108.0(4) . . ?
C28 C29 Fe1 69.4(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_AH_Coum_Fc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2166423'
loop_
_audit_author_name
_audit_author_address
'wen zhou'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_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         'C24 H21 Fe N3 O3'
_chemical_formula_sum            'C24 H21 Fe N3 O3'
_chemical_formula_weight         455.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.7127(6)
_cell_length_b                   29.914(3)
_cell_length_c                   12.0899(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.627(2)
_cell_angle_gamma                90
_cell_volume                     2065.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16206
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APX-II'
_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                3147
_reflns_number_total             4232
_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       ?
_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  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.083
_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)+(0.0424P)²+1.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(C31)=Sof(H31)=Sof(N4)=Sof(N5)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C14)=Sof(H14)=FVAR(1)
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12)
3.d Disordered Me refined with riding coordinates:
 C13(H13A,H13B,H13C,H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.48772(6) 0.20992(2) 0.48381(3) 0.03325(14) Uani 1 1 d . . . . .
O1 O 0.6655(4) 0.46821(6) 0.70885(17) 0.0482(5) Uani 1 1 d . . . . .
O2 O 0.7588(5) 0.55274(8) 1.0386(2) 0.0693(7) Uani 1 1 d . . . . .
O3 O 0.4794(4) 0.57015(7) 0.91714(19) 0.0600(6) Uani 1 1 d . . . . .
N3 N 1.0439(4) 0.38587(9) 0.6182(2) 0.0482(7) Uani 1 1 d . . . . .
C1 C 0.6673(6) 0.54369(10) 0.9503(3) 0.0508(8) Uani 1 1 d . . . . .
C2 C 0.7326(6) 0.50822(9) 0.8782(3) 0.0435(7) Uani 1 1 d . . . . .
H2 H 0.860675 0.489510 0.899167 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6175(5) 0.50065(9) 0.7814(3) 0.0412(7) Uani 1 1 d . . . . .
C4 C 0.4219(5) 0.52872(9) 0.7468(3) 0.0446(7) Uani 1 1 d . . . . .
C5 C 0.3600(6) 0.56288(10) 0.8186(3) 0.0505(8) Uani 1 1 d . . . . .
C6 C 0.1725(7) 0.59064(12) 0.7938(3) 0.0647(10) Uani 1 1 d . . . . .
H6 H 0.130731 0.613675 0.843591 0.078 Uiso 1 1 calc R U . . .
C7 C 0.0480(7) 0.58464(13) 0.6971(4) 0.0683(11) Uani 1 1 d . . . . .
H7 H -0.080569 0.603768 0.679637 0.082 Uiso 1 1 calc R U . . .
C8 C 0.1061(7) 0.55097(13) 0.6235(3) 0.0680(11) Uani 1 1 d . . . . .
H8 H 0.018320 0.547234 0.556245 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2918(6) 0.52307(11) 0.6487(3) 0.0566(9) Uani 1 1 d . . . . .
H9 H 0.331264 0.499860 0.598983 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8346(6) 0.43519(10) 0.7450(3) 0.0491(8) Uani 1 1 d . . . . .
H10A H 0.790692 0.422666 0.817269 0.059 Uiso 1 1 calc R U . . .
H10B H 0.991429 0.449039 0.753676 0.059 Uiso 1 1 calc R U . . .
H102 H 0.321(6) 0.2061(11) 0.688(3) 0.059(10) Uiso 1 1 d . . . . .
H101 H 0.267(7) 0.2823(12) 0.584(3) 0.073(11) Uiso 1 1 d . . . . .
C31 C 0.555(6) 0.3124(7) 0.501(2) 0.021(7) Uani 0.113(11) 1 d . U P A 2
H31 H 0.399099 0.314842 0.535786 0.025 Uiso 0.113(11) 1 calc R U P A 2
N4 N 0.690(6) 0.3478(11) 0.571(3) 0.031(7) Uani 0.113(11) 1 d . U P A 2
N5 N 0.921(8) 0.3465(10) 0.551(3) 0.027(7) Uani 0.113(11) 1 d . U P A 2
C11 C 0.8393(5) 0.39929(9) 0.6608(2) 0.0391(7) Uani 1 1 d . . . . .
C12 C 0.6635(5) 0.37404(11) 0.6155(3) 0.0451(8) Uani 1 1 d . . . . .
H12 H 0.500849 0.375494 0.629443 0.054 Uiso 1 1 calc R U . A 1
C13 C 0.4924(7) 0.32882(13) 0.3968(3) 0.0683(11) Uani 1 1 d . . . . .
H13A H 0.432097 0.305170 0.347671 0.103 Uiso 0.5 1 calc R U P A 1
H13B H 0.365712 0.339939 0.442372 0.103 Uiso 0.5 1 calc R U P A 1
H13C H 0.553346 0.353386 0.352368 0.103 Uiso 0.5 1 calc R U P A 1
H13D H 0.468673 0.360493 0.413937 0.103 Uiso 0.5 1 calc R U P A 1
H13E H 0.535058 0.325725 0.319235 0.103 Uiso 0.5 1 calc R U P A 1
H13F H 0.347424 0.312277 0.409239 0.103 Uiso 0.5 1 calc R U P A 1
N1 N 0.7769(10) 0.34585(10) 0.5445(3) 0.0341(9) Uani 0.887(11) 1 d . . P A 1
N2 N 1.0090(8) 0.35374(14) 0.5485(3) 0.0431(11) Uani 0.887(11) 1 d . . P A 1
C14 C 0.6834(8) 0.31059(11) 0.4695(3) 0.0394(12) Uani 0.887(11) 1 d . . P A 1
H14 H 0.813218 0.301250 0.420837 0.047 Uiso 0.887(11) 1 calc R U P A 1
C16 C 0.6174(5) 0.27010(9) 0.5383(2) 0.0337(6) Uani 1 1 d . . . . .
C15 C 0.4060(6) 0.26105(11) 0.5903(3) 0.0457(8) Uani 1 1 d . . . . .
C17 C 0.7765(5) 0.23472(10) 0.5638(3) 0.0434(8) Uani 1 1 d . . . . .
H17 H 0.941949 0.232209 0.539673 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6547(6) 0.20365(10) 0.6330(3) 0.0546(9) Uani 1 1 d . . . . .
H18 H 0.719746 0.175491 0.666190 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4295(7) 0.22088(12) 0.6467(3) 0.0520(9) Uani 1 1 d . . . . .
C20 C 0.4572(6) 0.20952(12) 0.3138(3) 0.0547(9) Uani 1 1 d . . . . .
H20 H 0.506830 0.234009 0.263276 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5957(6) 0.17399(15) 0.3510(3) 0.0653(12) Uani 1 1 d . . . . .
H21 H 0.761940 0.168374 0.331219 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4606(7) 0.14713(11) 0.4208(3) 0.0616(11) Uani 1 1 d . . . . .
H22 H 0.513342 0.118960 0.458401 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2366(5) 0.16660(10) 0.4261(3) 0.0462(8) Uani 1 1 d . . . . .
H23 H 0.101459 0.154884 0.468166 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2375(5) 0.20505(10) 0.3598(2) 0.0456(8) Uani 1 1 d . . . . .
H24 H 0.102555 0.225959 0.347763 0.055 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 C16 2.049(3) . ?
Fe1 C15 2.062(3) . ?
Fe1 C17 2.029(3) . ?
Fe1 C18 2.025(3) . ?
Fe1 C19 2.033(3) . ?
Fe1 C20 2.058(3) . ?
Fe1 C21 2.042(3) . ?
Fe1 C22 2.031(3) . ?
Fe1 C23 2.041(3) . ?
Fe1 C24 2.047(3) . ?
O1 C3 1.342(3) . ?
O1 C10 1.441(3) . ?
O2 C1 1.206(4) . ?
O3 C1 1.384(4) . ?
O3 C5 1.373(4) . ?
N3 N5 1.58(3) . ?
N3 C11 1.352(4) . ?
N3 N2 1.290(5) . ?
C1 C2 1.430(4) . ?
C2 C3 1.345(4) . ?
C3 C4 1.450(4) . ?
C4 C5 1.393(4) . ?
C4 C9 1.392(4) . ?
C5 C6 1.382(5) . ?
C6 C7 1.363(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.377(5) . ?
C10 C11 1.481(4) . ?
C31 N4 1.55(4) . ?
C31 C13 1.38(2) . ?
C31 C16 1.39(2) . ?
N4 N5 1.35(4) . ?
N4 C12 0.97(3) . ?
N5 C12 1.87(4) . ?
C11 C12 1.359(4) . ?
C12 N1 1.378(6) . ?
C13 C14 1.486(5) . ?
N1 N2 1.346(5) . ?
N1 C14 1.481(4) . ?
C14 C16 1.523(5) . ?
C16 C15 1.404(4) . ?
C16 C17 1.423(4) . ?
C15 C19 1.386(5) . ?
C17 C18 1.443(5) . ?
C18 C19 1.400(5) . ?
C20 C21 1.392(5) . ?
C20 C24 1.394(5) . ?
C21 C22 1.411(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.402(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
C16 Fe1 C15 39.93(11) . . ?
C16 Fe1 C20 110.25(13) . . ?
C17 Fe1 C16 40.84(11) . . ?
C17 Fe1 C15 68.07(12) . . ?
C17 Fe1 C19 68.45(14) . . ?
C17 Fe1 C20 121.52(14) . . ?
C17 Fe1 C21 107.92(13) . . ?
C17 Fe1 C22 124.70(13) . . ?
C17 Fe1 C23 161.64(13) . . ?
C17 Fe1 C24 156.42(13) . . ?
C18 Fe1 C16 68.76(11) . . ?
C18 Fe1 C15 67.77(13) . . ?
C18 Fe1 C17 41.70(13) . . ?
C18 Fe1 C19 40.36(14) . . ?
C18 Fe1 C20 156.01(16) . . ?
C18 Fe1 C21 120.45(15) . . ?
C18 Fe1 C22 106.12(13) . . ?
C18 Fe1 C23 123.67(13) . . ?
C18 Fe1 C24 161.29(14) . . ?
C19 Fe1 C16 67.31(13) . . ?
C19 Fe1 C15 39.57(14) . . ?
C19 Fe1 C20 163.10(15) . . ?
C19 Fe1 C21 155.23(17) . . ?
C19 Fe1 C23 107.50(14) . . ?
C19 Fe1 C24 126.21(14) . . ?
C20 Fe1 C15 127.87(15) . . ?
C21 Fe1 C16 126.94(15) . . ?
C21 Fe1 C15 163.82(17) . . ?
C21 Fe1 C20 39.68(15) . . ?
C21 Fe1 C24 66.85(13) . . ?
C22 Fe1 C16 163.01(14) . . ?
C22 Fe1 C15 154.73(16) . . ?
C22 Fe1 C19 119.99(16) . . ?
C22 Fe1 C20 67.44(15) . . ?
C22 Fe1 C21 40.52(15) . . ?
C22 Fe1 C23 40.49(13) . . ?
C22 Fe1 C24 67.37(12) . . ?
C23 Fe1 C16 155.79(12) . . ?
C23 Fe1 C15 121.00(13) . . ?
C23 Fe1 C20 67.42(13) . . ?
C23 Fe1 C21 67.80(14) . . ?
C23 Fe1 C24 40.10(12) . . ?
C24 Fe1 C16 122.47(12) . . ?
C24 Fe1 C15 110.14(13) . . ?
C24 Fe1 C20 39.69(13) . . ?
C3 O1 C10 116.4(2) . . ?
C5 O3 C1 121.5(3) . . ?
C11 N3 N5 92.3(15) . . ?
N2 N3 C11 110.5(3) . . ?
O2 C1 O3 116.2(3) . . ?
O2 C1 C2 126.3(3) . . ?
O3 C1 C2 117.5(3) . . ?
C3 C2 C1 121.7(3) . . ?
O1 C3 C2 125.9(3) . . ?
O1 C3 C4 113.6(3) . . ?
C2 C3 C4 120.5(3) . . ?
C5 C4 C3 116.9(3) . . ?
C9 C4 C3 124.3(3) . . ?
C9 C4 C5 118.8(3) . . ?
O3 C5 C4 121.9(3) . . ?
O3 C5 C6 117.1(3) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C8 121.1(3) . . ?
C9 C8 C7 119.6(4) . . ?
C8 C9 C4 120.3(4) . . ?
O1 C10 C11 108.3(2) . . ?
C13 C31 N4 111.4(18) . . ?
C13 C31 C16 132.8(18) . . ?
C16 C31 N4 108.8(17) . . ?
N5 N4 C31 111(3) . . ?
C12 N4 C31 141(3) . . ?
C12 N4 N5 107(3) . . ?
N3 N5 C12 78.7(14) . . ?
N4 N5 N3 108(3) . . ?
N4 N5 C12 29.6(15) . . ?
N3 C11 C10 120.7(3) . . ?
N3 C11 C12 108.6(3) . . ?
C12 C11 C10 130.7(3) . . ?
N4 C12 N5 43.5(18) . . ?
N4 C12 C11 123(2) . . ?
C11 C12 N5 80.3(11) . . ?
C11 C12 N1 103.6(3) . . ?
C12 N1 C14 130.5(4) . . ?
N2 N1 C12 110.5(3) . . ?
N2 N1 C14 119.0(4) . . ?
N3 N2 N1 106.7(3) . . ?
C13 C14 C16 115.2(3) . . ?
N1 C14 C13 110.3(3) . . ?
N1 C14 C16 108.8(3) . . ?
C31 C16 Fe1 127.4(9) . . ?
C31 C16 C15 96.1(14) . . ?
C31 C16 C17 154.9(14) . . ?
C14 C16 Fe1 128.0(2) . . ?
C15 C16 Fe1 70.53(16) . . ?
C15 C16 C14 128.8(3) . . ?
C15 C16 C17 108.2(3) . . ?
C17 C16 Fe1 68.83(15) . . ?
C17 C16 C14 122.9(3) . . ?
C16 C15 Fe1 69.54(16) . . ?
C19 C15 Fe1 69.10(19) . . ?
C19 C15 C16 108.3(3) . . ?
C16 C17 Fe1 70.33(15) . . ?
C16 C17 C18 106.8(3) . . ?
C18 C17 Fe1 69.02(16) . . ?
C17 C18 Fe1 69.28(16) . . ?
C19 C18 Fe1 70.11(18) . . ?
C19 C18 C17 106.9(3) . . ?
C15 C19 Fe1 71.33(19) . . ?
C15 C19 C18 109.7(3) . . ?
C18 C19 Fe1 69.53(19) . . ?
C21 C20 Fe1 69.55(19) . . ?
C21 C20 C24 107.9(3) . . ?
C24 C20 Fe1 69.74(17) . . ?
C20 C21 Fe1 70.77(19) . . ?
C20 C21 C22 108.2(3) . . ?
C22 C21 Fe1 69.32(18) . . ?
C21 C22 Fe1 70.16(19) . . ?
C23 C22 Fe1 70.14(17) . . ?
C23 C22 C21 107.7(3) . . ?
C22 C23 Fe1 69.37(17) . . ?
C24 C23 Fe1 70.18(16) . . ?
C24 C23 C22 107.2(3) . . ?
C20 C24 Fe1 70.57(17) . . ?
C20 C24 C23 108.9(3) . . ?
C23 C24 Fe1 69.72(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
