# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_gcy2024040802_0m
_database_code_depnum_ccdc_archive 'CCDC 2347407'
loop_
_audit_author_name
_audit_author_address
'Congyu Gao'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Fe O2'
_chemical_formula_weight         444.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8072(7)
_cell_length_b                   14.4134(8)
_cell_length_c                   13.2352(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.783(4)
_cell_angle_gamma                90
_cell_volume                     2047.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6614
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19996
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5095
_reflns_number_gt                3640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+2.5960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5095
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.10525(4) 0.04800(3) 0.76006(4) 0.04592(18) Uani 1 1 d . . . . .
O1 O -0.1461(2) 0.31621(17) 0.69415(18) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.1238(3) 0.2999(2) 0.63309(18) 0.0631(7) Uani 1 1 d . . . . .
C1 C -0.0690(6) -0.0827(3) 0.7101(5) 0.0875(16) Uani 1 1 d . . . . .
H5 H -0.1022 -0.1374 0.7326 0.105 Uiso 1 1 calc R U . . .
C2 C -0.1193(5) -0.0271(5) 0.6287(4) 0.0917(19) Uani 1 1 d . . . . .
H1 H -0.1928 -0.0390 0.5867 0.110 Uiso 1 1 calc R U . . .
C3 C -0.0421(5) 0.0487(4) 0.6209(4) 0.0778(14) Uani 1 1 d . . . . .
H4 H -0.0556 0.0963 0.5735 0.093 Uiso 1 1 calc R U . . .
C4 C 0.0580(4) 0.0413(4) 0.6952(4) 0.0760(14) Uani 1 1 d . . . . .
H3 H 0.1244 0.0826 0.7061 0.091 Uiso 1 1 calc R U . . .
C5 C 0.0423(5) -0.0387(4) 0.7509(4) 0.0833(16) Uani 1 1 d . . . . .
H2 H 0.0964 -0.0597 0.8061 0.100 Uiso 1 1 calc R U . . .
C6 C -0.1463(4) 0.0546(2) 0.9078(3) 0.0539(9) Uani 1 1 d . . . . .
H20 H -0.1168 0.0156 0.9612 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0898(3) 0.1385(2) 0.8793(2) 0.0433(7) Uani 1 1 d . . . . .
C8 C -0.1658(3) 0.1766(2) 0.7935(3) 0.0445(7) Uani 1 1 d . . . . .
C9 C -0.1064(3) 0.2624(2) 0.7600(2) 0.0396(7) Uani 1 1 d . . . . .
C10 C 0.0127(3) 0.2705(2) 0.8322(2) 0.0355(6) Uani 1 1 d . . . . .
C11 C 0.0198(3) 0.1987(2) 0.9042(2) 0.0399(7) Uani 1 1 d . . . . .
C12 C 0.1182(3) 0.1957(2) 0.9816(2) 0.0464(8) Uani 1 1 d . . . . .
H6 H 0.1231 0.1488 1.0303 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2086(3) 0.2637(2) 0.9850(2) 0.0489(8) Uani 1 1 d . . . . .
H7 H 0.2738 0.2629 1.0375 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2048(3) 0.3324(2) 0.9128(2) 0.0453(7) Uani 1 1 d . . . . .
H8 H 0.2685 0.3761 0.9164 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1057(3) 0.3379(2) 0.8333(2) 0.0370(6) Uani 1 1 d . . . . .
C16 C 0.1056(3) 0.4133(2) 0.7572(2) 0.0389(7) Uani 1 1 d . . . . .
C17 C 0.1178(3) 0.3922(3) 0.6570(2) 0.0462(8) Uani 1 1 d . . . . .
C18 C 0.1278(5) 0.2737(4) 0.5305(3) 0.0743(13) Uani 1 1 d . . . . .
H10 H 0.0517 0.2921 0.4906 0.111 Uiso 1 1 calc R U . . .
H11 H 0.1372 0.2076 0.5265 0.111 Uiso 1 1 calc R U . . .
H9 H 0.1970 0.3036 0.5048 0.111 Uiso 1 1 calc R U . . .
C19 C 0.1269(3) 0.4628(3) 0.5852(3) 0.0547(9) Uani 1 1 d . . . . .
H17 H 0.1346 0.4478 0.5179 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1246(4) 0.5536(3) 0.6142(3) 0.0595(10) Uani 1 1 d . . . . .
H16 H 0.1328 0.5996 0.5662 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1104(3) 0.5794(3) 0.7135(3) 0.0478(8) Uani 1 1 d . . . . .
C22 C 0.1005(3) 0.5073(2) 0.7874(2) 0.0396(7) Uani 1 1 d . . . . .
C23 C 0.0828(3) 0.5342(2) 0.8875(3) 0.0463(7) Uani 1 1 d . . . . .
H15 H 0.0732 0.4888 0.9359 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0795(4) 0.6253(3) 0.9144(3) 0.0588(9) Uani 1 1 d . . . . .
H14 H 0.0693 0.6411 0.9811 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0913(4) 0.6957(3) 0.8429(4) 0.0698(12) Uani 1 1 d . . . . .
H13 H 0.0890 0.7576 0.8622 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1061(4) 0.6732(3) 0.7455(4) 0.0639(11) Uani 1 1 d . . . . .
H12 H 0.1137 0.7203 0.6986 0.077 Uiso 1 1 calc R U . . .
C27 C -0.2700(3) 0.1163(3) 0.7676(3) 0.0549(9) Uani 1 1 d . . . . .
H18 H -0.3338 0.1242 0.7147 0.066 Uiso 1 1 calc R U . . .
C28 C -0.2568(4) 0.0421(3) 0.8386(3) 0.0587(10) Uani 1 1 d . . . . .
H19 H -0.3119 -0.0074 0.8399 0.070 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 C8 2.032(3) . ?
Fe1 C5 2.041(4) . ?
Fe1 C2 2.038(4) . ?
Fe1 C7 2.039(3) . ?
Fe1 C28 2.043(4) . ?
Fe1 C3 2.039(5) . ?
Fe1 C27 2.048(4) . ?
Fe1 C1 2.049(4) . ?
Fe1 C4 2.054(4) . ?
Fe1 C6 2.057(4) . ?
O1 C9 1.207(4) . ?
O2 C17 1.370(5) . ?
O2 C18 1.415(4) . ?
C1 C5 1.410(8) . ?
C1 C2 1.399(8) . ?
C1 H5 0.9300 . ?
C2 C3 1.386(8) . ?
C2 H1 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C4 H3 0.9300 . ?
C5 H2 0.9300 . ?
C6 C7 1.425(5) . ?
C6 C28 1.428(6) . ?
C6 H20 0.9300 . ?
C7 C8 1.430(5) . ?
C7 C11 1.474(5) . ?
C8 C27 1.432(5) . ?
C8 C9 1.485(5) . ?
C9 C10 1.514(4) . ?
C10 C11 1.404(4) . ?
C10 C15 1.397(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.381(5) . ?
C12 H6 0.9300 . ?
C13 C14 1.373(5) . ?
C13 H7 0.9300 . ?
C14 C15 1.413(4) . ?
C14 H8 0.9300 . ?
C15 C16 1.481(4) . ?
C16 C17 1.383(4) . ?
C16 C22 1.415(5) . ?
C17 C19 1.405(5) . ?
C18 H10 0.9600 . ?
C18 H11 0.9600 . ?
C18 H9 0.9600 . ?
C19 C20 1.365(6) . ?
C19 H17 0.9300 . ?
C20 C21 1.391(6) . ?
C20 H16 0.9300 . ?
C21 C26 1.419(6) . ?
C21 C22 1.440(5) . ?
C22 C23 1.416(5) . ?
C23 C24 1.362(5) . ?
C23 H15 0.9300 . ?
C24 C25 1.403(6) . ?
C24 H14 0.9300 . ?
C25 C26 1.358(6) . ?
C25 H13 0.9300 . ?
C26 H12 0.9300 . ?
C27 C28 1.420(6) . ?
C27 H18 0.9300 . ?
C28 H19 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
C8 Fe1 C5 147.7(2) . . ?
C8 Fe1 C2 132.6(2) . . ?
C5 Fe1 C2 66.7(2) . . ?
C8 Fe1 C7 41.13(13) . . ?
C5 Fe1 C7 116.38(17) . . ?
C2 Fe1 C7 172.3(2) . . ?
C8 Fe1 C28 68.21(15) . . ?
C5 Fe1 C28 133.1(2) . . ?
C2 Fe1 C28 115.4(2) . . ?
C7 Fe1 C28 68.28(15) . . ?
C8 Fe1 C3 110.10(18) . . ?
C5 Fe1 C3 66.6(2) . . ?
C2 Fe1 C3 39.7(2) . . ?
C7 Fe1 C3 133.7(2) . . ?
C28 Fe1 C3 146.5(2) . . ?
C8 Fe1 C27 41.09(14) . . ?
C5 Fe1 C27 170.9(2) . . ?
C2 Fe1 C27 108.62(18) . . ?
C7 Fe1 C27 69.31(14) . . ?
C28 Fe1 C27 40.63(16) . . ?
C3 Fe1 C27 115.33(19) . . ?
C8 Fe1 C1 170.9(2) . . ?
C5 Fe1 C1 40.3(2) . . ?
C2 Fe1 C1 40.1(2) . . ?
C7 Fe1 C1 146.8(2) . . ?
C28 Fe1 C1 108.7(2) . . ?
C3 Fe1 C1 67.4(2) . . ?
C27 Fe1 C1 131.2(2) . . ?
C8 Fe1 C4 116.65(18) . . ?
C5 Fe1 C4 39.7(2) . . ?
C2 Fe1 C4 66.4(2) . . ?
C7 Fe1 C4 110.95(17) . . ?
C28 Fe1 C4 172.3(2) . . ?
C3 Fe1 C4 39.4(2) . . ?
C27 Fe1 C4 146.9(2) . . ?
C1 Fe1 C4 67.4(2) . . ?
C8 Fe1 C6 68.85(14) . . ?
C5 Fe1 C6 110.02(19) . . ?
C2 Fe1 C6 146.4(2) . . ?
C7 Fe1 C6 40.69(13) . . ?
C28 Fe1 C6 40.76(16) . . ?
C3 Fe1 C6 172.4(2) . . ?
C27 Fe1 C6 69.20(16) . . ?
C1 Fe1 C6 114.9(2) . . ?
C4 Fe1 C6 133.76(19) . . ?
C17 O2 C18 119.2(3) . . ?
C5 C1 C2 105.9(5) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 H5 127.1 . . ?
C2 C1 H5 127.1 . . ?
Fe1 C1 H5 125.5 . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 H1 125.5 . . ?
C1 C2 H1 125.5 . . ?
Fe1 C2 H1 125.5 . . ?
C4 C3 C2 108.4(5) . . ?
C4 C3 Fe1 70.9(3) . . ?
C2 C3 Fe1 70.1(3) . . ?
C4 C3 H4 125.8 . . ?
C2 C3 H4 125.8 . . ?
Fe1 C3 H4 124.8 . . ?
C3 C4 C5 107.9(5) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.6(3) . . ?
C3 C4 H3 126.0 . . ?
C5 C4 H3 126.0 . . ?
Fe1 C4 H3 126.1 . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 Fe1 70.7(3) . . ?
C1 C5 Fe1 70.1(3) . . ?
C4 C5 H2 125.6 . . ?
C1 C5 H2 125.6 . . ?
Fe1 C5 H2 125.2 . . ?
C7 C6 C28 106.9(3) . . ?
C7 C6 Fe1 69.0(2) . . ?
C28 C6 Fe1 69.1(2) . . ?
C7 C6 H20 126.6 . . ?
C28 C6 H20 126.6 . . ?
Fe1 C6 H20 126.9 . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 C11 143.0(3) . . ?
C8 C7 C11 108.8(3) . . ?
C6 C7 Fe1 70.3(2) . . ?
C8 C7 Fe1 69.16(18) . . ?
C11 C7 Fe1 122.7(2) . . ?
C7 C8 C27 108.6(3) . . ?
C7 C8 C9 109.2(3) . . ?
C27 C8 C9 142.1(3) . . ?
C7 C8 Fe1 69.72(18) . . ?
C27 C8 Fe1 70.1(2) . . ?
C9 C8 Fe1 122.2(2) . . ?
O1 C9 C8 128.5(3) . . ?
O1 C9 C10 127.5(3) . . ?
C8 C9 C10 104.0(3) . . ?
C11 C10 C15 121.6(3) . . ?
C11 C10 C9 110.2(3) . . ?
C15 C10 C9 128.1(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C7 132.3(3) . . ?
C10 C11 C7 107.7(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H6 120.7 . . ?
C11 C12 H6 120.7 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H7 119.1 . . ?
C12 C13 H7 119.1 . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H8 119.5 . . ?
C15 C14 H8 119.5 . . ?
C10 C15 C14 116.8(3) . . ?
C10 C15 C16 124.1(3) . . ?
C14 C15 C16 119.2(3) . . ?
C17 C16 C22 119.5(3) . . ?
C17 C16 C15 119.9(3) . . ?
C22 C16 C15 120.5(3) . . ?
O2 C17 C16 116.6(3) . . ?
O2 C17 C19 122.6(3) . . ?
C16 C17 C19 120.8(3) . . ?
O2 C18 H10 109.5 . . ?
O2 C18 H11 109.5 . . ?
H10 C18 H11 109.5 . . ?
O2 C18 H9 109.5 . . ?
H10 C18 H9 109.5 . . ?
H11 C18 H9 109.5 . . ?
C20 C19 C17 120.0(3) . . ?
C20 C19 H17 120.0 . . ?
C17 C19 H17 120.0 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H16 119.0 . . ?
C21 C20 H16 119.0 . . ?
C20 C21 C26 123.2(3) . . ?
C20 C21 C22 118.3(4) . . ?
C26 C21 C22 118.5(4) . . ?
C23 C22 C16 122.7(3) . . ?
C23 C22 C21 117.9(3) . . ?
C16 C22 C21 119.4(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H15 119.4 . . ?
C22 C23 H15 119.4 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H14 119.6 . . ?
C25 C24 H14 119.6 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H13 120.1 . . ?
C24 C25 H13 120.1 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H12 119.2 . . ?
C21 C26 H12 119.2 . . ?
C28 C27 C8 106.5(3) . . ?
C28 C27 Fe1 69.5(2) . . ?
C8 C27 Fe1 68.86(19) . . ?
C28 C27 H18 126.8 . . ?
C8 C27 H18 126.8 . . ?
Fe1 C27 H18 126.4 . . ?
C27 C28 C6 109.9(3) . . ?
C27 C28 Fe1 69.9(2) . . ?
C6 C28 Fe1 70.2(2) . . ?
C27 C28 H19 125.1 . . ?
C6 C28 H19 125.1 . . ?
Fe1 C28 H19 126.5 . . ?

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
C5 C1 C2 C3 -0.6(5) . . . . ?
Fe1 C1 C2 C3 59.8(3) . . . . ?
C5 C1 C2 Fe1 -60.3(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
Fe1 C2 C3 C4 60.9(3) . . . . ?
C1 C2 C3 Fe1 -59.9(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
Fe1 C3 C4 C5 59.4(3) . . . . ?
C2 C3 C4 Fe1 -60.3(3) . . . . ?
C3 C4 C5 C1 0.6(5) . . . . ?
Fe1 C4 C5 C1 60.0(3) . . . . ?
C3 C4 C5 Fe1 -59.5(3) . . . . ?
C2 C1 C5 C4 0.0(5) . . . . ?
Fe1 C1 C5 C4 -60.4(3) . . . . ?
C2 C1 C5 Fe1 60.4(3) . . . . ?
C28 C6 C7 C8 0.1(4) . . . . ?
Fe1 C6 C7 C8 59.0(2) . . . . ?
C28 C6 C7 C11 -177.5(4) . . . . ?
Fe1 C6 C7 C11 -118.6(5) . . . . ?
C28 C6 C7 Fe1 -58.9(3) . . . . ?
C6 C7 C8 C27 -0.3(4) . . . . ?
C11 C7 C8 C27 178.2(3) . . . . ?
Fe1 C7 C8 C27 59.5(2) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C11 C7 C8 C9 0.5(4) . . . . ?
Fe1 C7 C8 C9 -118.2(2) . . . . ?
C6 C7 C8 Fe1 -59.7(2) . . . . ?
C11 C7 C8 Fe1 118.7(2) . . . . ?
C7 C8 C9 O1 -175.4(3) . . . . ?
C27 C8 C9 O1 8.3(7) . . . . ?
Fe1 C8 C9 O1 107.0(4) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C27 C8 C9 C10 -175.3(4) . . . . ?
Fe1 C8 C9 C10 -76.5(3) . . . . ?
O1 C9 C10 C11 174.1(3) . . . . ?
C8 C9 C10 C11 -2.5(3) . . . . ?
O1 C9 C10 C15 -5.1(5) . . . . ?
C8 C9 C10 C15 178.4(3) . . . . ?
C15 C10 C11 C12 2.9(5) . . . . ?
C9 C10 C11 C12 -176.3(3) . . . . ?
C15 C10 C11 C7 -178.0(3) . . . . ?
C9 C10 C11 C7 2.8(3) . . . . ?
C6 C7 C11 C12 -5.5(7) . . . . ?
C8 C7 C11 C12 176.9(3) . . . . ?
Fe1 C7 C11 C12 -106.3(4) . . . . ?
C6 C7 C11 C10 175.5(4) . . . . ?
C8 C7 C11 C10 -2.1(4) . . . . ?
Fe1 C7 C11 C10 74.7(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C7 C11 C12 C13 -179.8(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C11 C10 C15 C14 -2.5(4) . . . . ?
C9 C10 C15 C14 176.6(3) . . . . ?
C11 C10 C15 C16 177.7(3) . . . . ?
C9 C10 C15 C16 -3.2(5) . . . . ?
C13 C14 C15 C10 0.2(5) . . . . ?
C13 C14 C15 C16 180.0(3) . . . . ?
C10 C15 C16 C17 -66.0(4) . . . . ?
C14 C15 C16 C17 114.2(4) . . . . ?
C10 C15 C16 C22 117.8(3) . . . . ?
C14 C15 C16 C22 -62.0(4) . . . . ?
C18 O2 C17 C16 175.7(3) . . . . ?
C18 O2 C17 C19 -6.1(5) . . . . ?
C22 C16 C17 O2 179.1(3) . . . . ?
C15 C16 C17 O2 2.9(5) . . . . ?
C22 C16 C17 C19 0.9(5) . . . . ?
C15 C16 C17 C19 -175.4(3) . . . . ?
O2 C17 C19 C20 -177.7(3) . . . . ?
C16 C17 C19 C20 0.4(5) . . . . ?
C17 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C26 -179.2(4) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C17 C16 C22 C23 177.3(3) . . . . ?
C15 C16 C22 C23 -6.5(5) . . . . ?
C17 C16 C22 C21 -1.1(4) . . . . ?
C15 C16 C22 C21 175.1(3) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C26 C21 C22 C23 2.1(5) . . . . ?
C20 C21 C22 C16 0.1(5) . . . . ?
C26 C21 C22 C16 -179.5(3) . . . . ?
C16 C22 C23 C24 179.4(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C20 C21 C26 C25 179.5(4) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
C7 C8 C27 C28 0.4(4) . . . . ?
C9 C8 C27 C28 176.7(4) . . . . ?
Fe1 C8 C27 C28 59.6(3) . . . . ?
C7 C8 C27 Fe1 -59.2(2) . . . . ?
C9 C8 C27 Fe1 117.1(5) . . . . ?
C8 C27 C28 C6 -0.3(4) . . . . ?
Fe1 C27 C28 C6 58.9(3) . . . . ?
C8 C27 C28 Fe1 -59.2(2) . . . . ?
C7 C6 C28 C27 0.1(4) . . . . ?
Fe1 C6 C28 C27 -58.7(3) . . . . ?
C7 C6 C28 Fe1 58.8(2) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_gcy20240428_0m
_database_code_depnum_ccdc_archive 'CCDC 2356443'
loop_
_audit_author_name
_audit_author_address
'Congyu Gao'
;Inner Mongolia University
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 Fe O2'
_chemical_formula_sum            'C29 H22 Fe O2'
_chemical_formula_weight         458.31
_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'
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                   10.983(5)
_cell_length_b                   14.265(6)
_cell_length_c                   13.711(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.949(9)
_cell_angle_gamma                90
_cell_volume                     2108.9(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4100
_reflns_number_total             5238
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.047
_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)+(0.0521P)²+2.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C19-H19B = C19-H19A = C19-H19C
 0.93 with sigma of 0.01
3. Others
 Sof(O2)=1-FVAR(1)
 Sof(O3)=FVAR(1)
4.a Riding coordinates:
 C17(H17A), C17(H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29)
;
_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 -0.10557(4) 0.05273(3) 0.77478(3) 0.04341(14) Uani 1 1 d . . . . .
O1 O -0.14236(19) 0.32305(14) 0.70101(15) 0.0476(5) Uani 1 1 d . . . . .
C18 C 0.0795(3) 0.5339(2) 0.8971(2) 0.0465(7) Uani 1 1 d . . . . .
H18 H 0.078287 0.484356 0.940968 0.056 Uiso 1 1 calc R U . . .
C1 C -0.0415(5) 0.0474(3) 0.6452(3) 0.0795(12) Uani 1 1 d . . . . .
H1 H -0.044659 0.096523 0.600230 0.095 Uiso 1 1 calc R U . . .
C2 C 0.0544(4) 0.0285(3) 0.7227(3) 0.0692(10) Uani 1 1 d . . . . .
H2 H 0.127818 0.062403 0.738868 0.083 Uiso 1 1 calc R U . . .
C3 C -0.1333(4) -0.0200(4) 0.6457(4) 0.0957(18) Uani 1 1 d . . . . .
H3 H -0.208314 -0.024132 0.601092 0.115 Uiso 1 1 calc R U . . .
C4 C -0.0919(4) -0.0799(3) 0.7253(4) 0.0800(13) Uani 1 1 d . . . . .
H4 H -0.134475 -0.131379 0.743526 0.096 Uiso 1 1 calc R U . . .
C5 C 0.0235(4) -0.0492(3) 0.7722(3) 0.0687(10) Uani 1 1 d . . . . .
H5 H 0.072124 -0.076391 0.827930 0.082 Uiso 1 1 calc R U . . .
C6 C -0.1560(2) 0.1852(2) 0.8011(2) 0.0423(6) Uani 1 1 d . . . . .
C7 C -0.0762(3) 0.14768(19) 0.8863(2) 0.0409(6) Uani 1 1 d . . . . .
C8 C -0.1340(3) 0.0671(2) 0.9179(3) 0.0520(7) Uani 1 1 d . . . . .
H8 H -0.102629 0.029197 0.971968 0.062 Uiso 1 1 calc R U . . .
C9 C -0.2488(3) 0.0554(2) 0.8511(3) 0.0598(9) Uani 1 1 d . . . . .
H9 H -0.306031 0.008124 0.854752 0.072 Uiso 1 1 calc R U . . .
C10 C -0.2627(3) 0.1269(2) 0.7783(3) 0.0544(8) Uani 1 1 d . . . . .
H10 H -0.328980 0.134426 0.725577 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0368(2) 0.20488(18) 0.90782(19) 0.0360(5) Uani 1 1 d . . . . .
C12 C 0.0250(2) 0.27693(17) 0.83639(17) 0.0321(5) Uani 1 1 d . . . . .
C13 C -0.0989(2) 0.26919(18) 0.76724(19) 0.0363(6) Uani 1 1 d . . . . .
C14 C 0.1179(2) 0.34253(18) 0.83637(18) 0.0348(5) Uani 1 1 d . . . . .
C15 C 0.1103(2) 0.4221(2) 0.76411(19) 0.0374(6) Uani 1 1 d . . . . .
C16 C 0.1214(3) 0.4081(2) 0.6671(2) 0.0445(6) Uani 1 1 d . . . . .
C17 C 0.1327(4) 0.3138(3) 0.6268(2) 0.0669(10) Uani 1 1 d . . . . .
H17A H 0.116717 0.258806 0.658621 0.080 Uiso 1 1 d R U . A .
H17B H 0.192707 0.272566 0.659021 0.080 Uiso 1 1 d R U . . .
C20 C 0.1202(3) 0.4866(2) 0.6031(2) 0.0509(7) Uani 1 1 d . . . . .
H20 H 0.127591 0.477280 0.537319 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1085(3) 0.5741(2) 0.6364(2) 0.0535(8) Uani 1 1 d . . . . .
H21 H 0.108918 0.624207 0.593071 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0958(3) 0.5922(2) 0.7342(2) 0.0429(6) Uani 1 1 d . . . . .
C23 C 0.0820(3) 0.6831(2) 0.7706(3) 0.0526(8) Uani 1 1 d . . . . .
H23 H 0.083191 0.734229 0.728663 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0670(3) 0.6980(2) 0.8652(3) 0.0567(8) Uani 1 1 d . . . . .
H24 H 0.058116 0.758791 0.887292 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0650(3) 0.6235(2) 0.9291(3) 0.0539(8) Uani 1 1 d . . . . .
H25 H 0.053792 0.634016 0.993703 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0961(2) 0.51465(19) 0.7997(2) 0.0374(6) Uani 1 1 d . . . . .
C27 C 0.2241(3) 0.3341(2) 0.9115(2) 0.0435(6) Uani 1 1 d . . . . .
H27 H 0.288556 0.376824 0.913655 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2348(3) 0.2645(2) 0.9817(2) 0.0475(7) Uani 1 1 d . . . . .
H28 H 0.306112 0.261219 1.030506 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1418(3) 0.19888(19) 0.98133(19) 0.0418(6) Uani 1 1 d . . . . .
H29 H 0.149719 0.152037 1.029303 0.050 Uiso 1 1 calc R U . . .
O3 O 0.1704(6) 0.3159(3) 0.5394(3) 0.074(2) Uani 0.586(8) 1 d . . P A 1
O2 O 0.0592(6) 0.2883(5) 0.5475(5) 0.073(3) Uani 0.414(8) 1 d . . P A 2
C19 C 0.1268(8) 0.2292(4) 0.4837(4) 0.1015(19) Uani 1 1 d D . . . .
H19A H 0.141(4) 0.181(2) 0.530(3) 0.095(16) Uiso 1 1 d D . . . .
H19B H 0.045(2) 0.222(5) 0.451(5) 0.17(3) Uiso 1 1 d D . . . .
H19C H 0.161(5) 0.249(4) 0.430(3) 0.14(2) Uiso 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
Fe1 C1 2.033(4) . ?
Fe1 C2 2.048(4) . ?
Fe1 C3 2.024(4) . ?
Fe1 C4 2.025(4) . ?
Fe1 C5 2.035(4) . ?
Fe1 C6 2.021(3) . ?
Fe1 C7 2.023(3) . ?
Fe1 C8 2.055(4) . ?
Fe1 C9 2.049(4) . ?
Fe1 C10 2.033(3) . ?
O1 C13 1.216(3) . ?
C18 H18 0.9300 . ?
C18 C25 1.369(4) . ?
C18 C26 1.408(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(6) . ?
C1 C3 1.393(7) . ?
C2 H2 0.9300 . ?
C2 C5 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(4) . ?
C6 C10 1.422(4) . ?
C6 C13 1.468(4) . ?
C7 C8 1.419(4) . ?
C7 C11 1.468(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.420(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(4) . ?
C11 C29 1.382(4) . ?
C12 C13 1.507(3) . ?
C12 C14 1.384(4) . ?
C14 C15 1.499(4) . ?
C14 C27 1.407(4) . ?
C15 C16 1.373(4) . ?
C15 C26 1.426(4) . ?
C16 C17 1.468(5) . ?
C16 C20 1.422(4) . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C17 O3 1.341(5) . ?
C17 O2 1.277(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.344(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(4) . ?
C22 C23 1.409(4) . ?
C22 C26 1.424(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.355(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.373(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9300 . ?
O3 C19 1.485(7) . ?
O2 C19 1.508(8) . ?
C19 H19A 0.929(10) . ?
C19 H19B 0.928(10) . ?
C19 H19C 0.930(10) . ?

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
C1 Fe1 C2 39.32(17) . . ?
C1 Fe1 C5 66.43(17) . . ?
C1 Fe1 C8 168.22(18) . . ?
C1 Fe1 C9 150.94(19) . . ?
C2 Fe1 C8 130.25(16) . . ?
C2 Fe1 C9 166.98(17) . . ?
C3 Fe1 C1 40.2(2) . . ?
C3 Fe1 C2 66.73(19) . . ?
C3 Fe1 C4 40.2(2) . . ?
C3 Fe1 C5 66.94(18) . . ?
C3 Fe1 C8 149.5(2) . . ?
C3 Fe1 C9 117.0(2) . . ?
C3 Fe1 C10 107.49(16) . . ?
C4 Fe1 C1 67.16(19) . . ?
C4 Fe1 C2 66.56(17) . . ?
C4 Fe1 C5 39.71(17) . . ?
C4 Fe1 C8 116.60(18) . . ?
C4 Fe1 C9 107.57(17) . . ?
C4 Fe1 C10 127.72(17) . . ?
C5 Fe1 C2 39.37(17) . . ?
C5 Fe1 C8 108.70(15) . . ?
C5 Fe1 C9 128.84(17) . . ?
C6 Fe1 C1 110.08(15) . . ?
C6 Fe1 C2 120.17(15) . . ?
C6 Fe1 C3 129.39(18) . . ?
C6 Fe1 C4 166.83(17) . . ?
C6 Fe1 C5 152.42(15) . . ?
C6 Fe1 C7 41.28(11) . . ?
C6 Fe1 C8 68.87(13) . . ?
C6 Fe1 C9 68.17(13) . . ?
C6 Fe1 C10 41.07(12) . . ?
C7 Fe1 C1 130.87(17) . . ?
C7 Fe1 C2 110.66(14) . . ?
C7 Fe1 C3 168.6(2) . . ?
C7 Fe1 C4 150.20(18) . . ?
C7 Fe1 C5 118.68(14) . . ?
C7 Fe1 C8 40.73(12) . . ?
C7 Fe1 C9 68.19(13) . . ?
C7 Fe1 C10 69.34(12) . . ?
C9 Fe1 C8 40.49(14) . . ?
C10 Fe1 C1 118.48(17) . . ?
C10 Fe1 C2 152.21(17) . . ?
C10 Fe1 C5 165.80(16) . . ?
C10 Fe1 C8 68.99(14) . . ?
C10 Fe1 C9 40.57(14) . . ?
C25 C18 H18 119.0 . . ?
C25 C18 C26 122.0(3) . . ?
C26 C18 H18 119.0 . . ?
Fe1 C1 H1 125.1 . . ?
C2 C1 Fe1 70.9(2) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 C3 108.1(4) . . ?
C3 C1 Fe1 69.6(3) . . ?
C3 C1 H1 126.0 . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 69.7(2) . . ?
C1 C2 H2 125.8 . . ?
C1 C2 C5 108.3(4) . . ?
C5 C2 Fe1 69.8(2) . . ?
C5 C2 H2 125.8 . . ?
Fe1 C3 H3 125.1 . . ?
C1 C3 Fe1 70.3(2) . . ?
C1 C3 H3 126.3 . . ?
C4 C3 Fe1 69.9(2) . . ?
C4 C3 C1 107.3(4) . . ?
C4 C3 H3 126.3 . . ?
Fe1 C4 H4 125.1 . . ?
C3 C4 Fe1 69.8(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 70.5(2) . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 125.3 . . ?
C2 C5 Fe1 70.8(2) . . ?
C2 C5 C4 108.5(4) . . ?
C2 C5 H5 125.8 . . ?
C4 C5 Fe1 69.7(2) . . ?
C4 C5 H5 125.8 . . ?
C7 C6 Fe1 69.44(16) . . ?
C7 C6 C13 109.5(2) . . ?
C10 C6 Fe1 69.92(17) . . ?
C10 C6 C7 108.3(3) . . ?
C10 C6 C13 142.3(3) . . ?
C13 C6 Fe1 124.0(2) . . ?
C6 C7 Fe1 69.29(16) . . ?
C6 C7 C11 108.7(2) . . ?
C8 C7 Fe1 70.85(18) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 C11 143.0(3) . . ?
C11 C7 Fe1 122.1(2) . . ?
Fe1 C8 H8 127.1 . . ?
C7 C8 Fe1 68.43(18) . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.0(3) . . ?
C9 C8 Fe1 69.5(2) . . ?
C9 C8 H8 126.5 . . ?
Fe1 C9 H9 127.3 . . ?
C8 C9 Fe1 69.97(19) . . ?
C8 C9 H9 125.3 . . ?
C10 C9 Fe1 69.09(19) . . ?
C10 C9 C8 109.5(3) . . ?
C10 C9 H9 125.3 . . ?
Fe1 C10 H10 125.7 . . ?
C6 C10 Fe1 69.01(16) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Fe1 70.33(19) . . ?
C9 C10 C6 107.0(3) . . ?
C9 C10 H10 126.5 . . ?
C12 C11 C7 107.6(2) . . ?
C29 C11 C7 131.9(3) . . ?
C29 C11 C12 120.4(2) . . ?
C11 C12 C13 109.7(2) . . ?
C14 C12 C11 121.5(2) . . ?
C14 C12 C13 128.8(2) . . ?
O1 C13 C6 128.4(3) . . ?
O1 C13 C12 127.1(3) . . ?
C6 C13 C12 104.4(2) . . ?
C12 C14 C15 124.3(2) . . ?
C12 C14 C27 116.8(2) . . ?
C27 C14 C15 118.9(2) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 C26 120.2(3) . . ?
C26 C15 C14 118.1(2) . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 C20 119.4(3) . . ?
C20 C16 C17 118.7(3) . . ?
C16 C17 H17A 124.0 . . ?
C16 C17 H17B 120.2 . . ?
H17A C17 H17B 54.8 . . ?
O3 C17 C16 112.2(4) . . ?
O3 C17 H17A 123.8 . . ?
O3 C17 H17B 97.3 . . ?
O2 C17 C16 119.8(4) . . ?
O2 C17 H17A 90.8 . . ?
O2 C17 H17B 120.0 . . ?
C16 C20 H20 119.6 . . ?
C21 C20 C16 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.1(3) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 123.1(3) . . ?
C21 C22 C26 118.2(3) . . ?
C23 C22 C26 118.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C18 C25 C24 119.9(3) . . ?
C18 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C18 C26 C15 123.2(2) . . ?
C18 C26 C22 117.5(3) . . ?
C22 C26 C15 119.3(3) . . ?
C14 C27 H27 119.2 . . ?
C28 C27 C14 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C11 C29 C28 118.2(3) . . ?
C11 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C17 O3 C19 108.4(5) . . ?
C17 O2 C19 110.6(5) . . ?
O3 C19 H19A 106(3) . . ?
O3 C19 H19B 122(5) . . ?
O3 C19 H19C 91(4) . . ?
O2 C19 H19A 93(3) . . ?
O2 C19 H19B 79(5) . . ?
O2 C19 H19C 127(4) . . ?
H19A C19 H19B 106(6) . . ?
H19A C19 H19C 136(5) . . ?
H19B C19 H19C 98(6) . . ?

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 C1 C2 C5 59.3(3) . . . . ?
Fe1 C1 C3 C4 -60.4(3) . . . . ?
Fe1 C2 C5 C4 59.8(3) . . . . ?
Fe1 C3 C4 C5 -60.7(3) . . . . ?
Fe1 C4 C5 C2 -60.5(3) . . . . ?
Fe1 C6 C7 C8 -60.4(2) . . . . ?
Fe1 C6 C7 C11 118.1(2) . . . . ?
Fe1 C6 C10 C9 60.4(2) . . . . ?
Fe1 C6 C13 O1 107.2(3) . . . . ?
Fe1 C6 C13 C12 -75.3(3) . . . . ?
Fe1 C7 C8 C9 -59.1(2) . . . . ?
Fe1 C7 C11 C12 77.2(3) . . . . ?
Fe1 C7 C11 C29 -103.4(3) . . . . ?
Fe1 C8 C9 C10 -57.9(3) . . . . ?
Fe1 C9 C10 C6 -59.5(2) . . . . ?
C1 C2 C5 Fe1 -59.3(3) . . . . ?
C1 C2 C5 C4 0.5(4) . . . . ?
C1 C3 C4 Fe1 60.6(3) . . . . ?
C1 C3 C4 C5 -0.1(5) . . . . ?
C2 C1 C3 Fe1 60.8(3) . . . . ?
C2 C1 C3 C4 0.4(5) . . . . ?
C3 C1 C2 Fe1 -59.9(3) . . . . ?
C3 C1 C2 C5 -0.6(5) . . . . ?
C3 C4 C5 Fe1 60.2(3) . . . . ?
C3 C4 C5 C2 -0.3(5) . . . . ?
C6 C7 C8 Fe1 59.4(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C11 C12 0.4(3) . . . . ?
C6 C7 C11 C29 179.8(3) . . . . ?
C7 C6 C10 Fe1 -59.0(2) . . . . ?
C7 C6 C10 C9 1.3(4) . . . . ?
C7 C6 C13 O1 -175.0(3) . . . . ?
C7 C6 C13 C12 2.5(3) . . . . ?
C7 C8 C9 Fe1 58.4(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C11 C12 C13 1.2(3) . . . . ?
C7 C11 C12 C14 -179.5(2) . . . . ?
C7 C11 C29 C28 179.8(3) . . . . ?
C8 C7 C11 C12 178.1(4) . . . . ?
C8 C7 C11 C29 -2.5(6) . . . . ?
C8 C9 C10 Fe1 58.4(2) . . . . ?
C8 C9 C10 C6 -1.1(4) . . . . ?
C10 C6 C7 Fe1 59.3(2) . . . . ?
C10 C6 C7 C8 -1.1(3) . . . . ?
C10 C6 C7 C11 177.5(2) . . . . ?
C10 C6 C13 O1 6.0(6) . . . . ?
C10 C6 C13 C12 -176.5(4) . . . . ?
C11 C7 C8 Fe1 -118.3(4) . . . . ?
C11 C7 C8 C9 -177.3(4) . . . . ?
C11 C12 C13 O1 175.3(3) . . . . ?
C11 C12 C13 C6 -2.3(3) . . . . ?
C11 C12 C14 C15 -178.6(2) . . . . ?
C11 C12 C14 C27 -0.5(4) . . . . ?
C12 C11 C29 C28 -0.9(4) . . . . ?
C12 C14 C15 C16 -74.0(4) . . . . ?
C12 C14 C15 C26 108.6(3) . . . . ?
C12 C14 C27 C28 -0.3(4) . . . . ?
C13 C6 C7 Fe1 -120.0(2) . . . . ?
C13 C6 C7 C8 179.6(2) . . . . ?
C13 C6 C7 C11 -1.9(3) . . . . ?
C13 C6 C10 Fe1 120.0(4) . . . . ?
C13 C6 C10 C9 -179.6(4) . . . . ?
C13 C12 C14 C15 0.6(4) . . . . ?
C13 C12 C14 C27 178.8(2) . . . . ?
C14 C12 C13 O1 -4.0(4) . . . . ?
C14 C12 C13 C6 178.4(3) . . . . ?
C14 C15 C16 C17 4.4(4) . . . . ?
C14 C15 C16 C20 -176.6(3) . . . . ?
C14 C15 C26 C18 -5.0(4) . . . . ?
C14 C15 C26 C22 176.4(2) . . . . ?
C14 C27 C28 C29 0.4(5) . . . . ?
C15 C14 C27 C28 178.0(3) . . . . ?
C15 C16 C17 O3 -165.8(4) . . . . ?
C15 C16 C17 O2 127.2(6) . . . . ?
C15 C16 C20 C21 0.1(5) . . . . ?
C16 C15 C26 C18 177.5(3) . . . . ?
C16 C15 C26 C22 -1.0(4) . . . . ?
C16 C17 O3 C19 -154.9(4) . . . . ?
C16 C17 O2 C19 142.2(5) . . . . ?
C16 C20 C21 C22 -0.7(5) . . . . ?
C17 C16 C20 C21 179.2(3) . . . . ?
C20 C16 C17 O3 15.2(5) . . . . ?
C20 C16 C17 O2 -51.9(7) . . . . ?
C20 C21 C22 C23 -179.3(3) . . . . ?
C20 C21 C22 C26 0.4(5) . . . . ?
C21 C22 C23 C24 178.5(3) . . . . ?
C21 C22 C26 C18 -178.2(3) . . . . ?
C21 C22 C26 C15 0.5(4) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C22 C26 C18 1.5(4) . . . . ?
C23 C22 C26 C15 -179.8(3) . . . . ?
C23 C24 C25 C18 0.7(5) . . . . ?
C25 C18 C26 C15 -179.4(3) . . . . ?
C25 C18 C26 C22 -0.8(4) . . . . ?
C26 C18 C25 C24 -0.3(5) . . . . ?
C26 C15 C16 C17 -178.3(3) . . . . ?
C26 C15 C16 C20 0.7(4) . . . . ?
C26 C22 C23 C24 -1.2(5) . . . . ?
C27 C14 C15 C16 107.9(3) . . . . ?
C27 C14 C15 C26 -69.5(3) . . . . ?
C27 C28 C29 C11 0.2(5) . . . . ?
C29 C11 C12 C13 -178.3(2) . . . . ?
C29 C11 C12 C14 1.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
