# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2325159'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens. 0.19Ang From Br1 3.10 eA-3
RESPONSE: The large positive calculated residual density near heavy atom sites
 is due to the fourier truncation errors or low-resolution data.
;
# end Validation Reply Form

_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Au Fe N6, Br, 1[H2O], 4.5[C2H2Cl4]'
_chemical_formula_sum            'C57 H43 Au Br Cl18 Fe N6 O'
_chemical_formula_weight         1798.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.0212(8)
_cell_length_b                   28.7967(13)
_cell_length_c                   16.6677(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9609.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    91.0
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.7992.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50587
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         1.740
_diffrn_ambient_temperature      91.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                5626
_reflns_number_total             6171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.081
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+68.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C7, C12, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C5A, C4A, N2, C2A, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C12, C10A, C11A, C9A, C8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, N2, C4, C2, C5, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Br1B \\sim Br1A \\sim Br1: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.001 within 1.7A
C3A \\sim C2A \\sim C4A \\sim C5A \\sim C6 \\sim N2: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C8 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C10A \\sim C11A \\sim C9A \\sim C8A \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C3 \\sim C2 \\sim C5 \\sim C4 \\sim C6 \\sim N2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C10A \\sim C11A \\sim C12 \\sim C9A \\sim C8A \\sim C10 \\sim C11
\\sim C9 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5)
 C5A(0.5) H5A(0.5) C4A(0.5) H4A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C10A(0.5) H10A(0.5) C11A(0.5) H11A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5)
 Br1(0.0625) Br1A(0.0625) Br1B(0.125)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C5(H5), C5A(H5A), C4A(H4A), C2A(H2A), C3A(H3A),
 C10A(H10A), C11A(H11A), C9A(H9A), C8A(H8A), C10(H10), C11(H11), C9(H9), C8(H8)
5.b Fitted hexagon refined as free rotating group:
 C6(C3,C2,N2,C4,C5), C7(C10A,C11A,C12,C9A,C8A)
;
_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
Au1 Au 0.500000 0.76298(2) 1.000000 0.02742(13) Uani 1 4 d S T P . .
Fe1 Fe 0.250000 0.750000 1.000000 0.0133(2) Uani 1 4 d S T P . .
N1 N 0.3445(3) 0.75849(16) 1.000000 0.0195(9) Uani 1 2 d S T P . .
C1 C 0.4019(3) 0.76076(19) 1.000000 0.0227(11) Uani 1 2 d S T P . .
C6 C 0.2681(2) 0.64050(11) 0.78448(17) 0.0290(9) Uani 1 1 d G U . . .
C3 C 0.2148(2) 0.67137(17) 0.7891(2) 0.0324(18) Uani 0.5 1 d G U P A 2
H3 H 0.181686 0.671588 0.748296 0.039 Uiso 0.5 1 calc R U P A 2
C2 C 0.21004(18) 0.70191(15) 0.8534(2) 0.0306(18) Uani 0.5 1 d G U P A 2
H2 H 0.173651 0.723003 0.856582 0.037 Uiso 0.5 1 calc R U P A 2
N2 N 0.25851(15) 0.70159(9) 0.91313(14) 0.0185(6) Uani 1 1 d G U . A .
C4 C 0.31175(19) 0.67072(15) 0.9085(2) 0.035(2) Uani 0.5 1 d G U P A 2
H4 H 0.344874 0.670504 0.949321 0.042 Uiso 0.5 1 calc R U P A 2
C5 C 0.3165(2) 0.64018(15) 0.8442(2) 0.040(2) Uani 0.5 1 d G U P A 2
H5 H 0.352910 0.619088 0.841035 0.049 Uiso 0.5 1 calc R U P A 2
C5A C 0.3080(4) 0.6797(3) 0.7878(4) 0.0261(16) Uani 0.5 1 d . U P A 1
H5A H 0.339135 0.685987 0.746237 0.031 Uiso 0.5 1 calc R U P A 1
C4A C 0.3020(4) 0.7098(3) 0.8529(4) 0.0222(15) Uani 0.5 1 d . U P A 1
H4A H 0.329283 0.736775 0.854957 0.027 Uiso 0.5 1 calc R U P A 1
C2A C 0.2233(5) 0.6623(3) 0.9124(5) 0.0290(17) Uani 0.5 1 d . U P A 1
H2A H 0.193184 0.656103 0.955043 0.035 Uiso 0.5 1 calc R U P A 1
C3A C 0.2297(6) 0.6302(3) 0.8507(5) 0.038(2) Uani 0.5 1 d . U P A 1
H3A H 0.207507 0.601103 0.854135 0.045 Uiso 0.5 1 calc R U P A 1
C7 C 0.2723(2) 0.60781(13) 0.71239(18) 0.0343(9) Uani 1 1 d G U . . .
C10A C 0.3274(2) 0.61012(18) 0.6618(3) 0.0466(18) Uani 0.5 1 d G U P B 2
H10A H 0.362997 0.630864 0.673558 0.056 Uiso 0.5 1 calc R U P B 2
C11A C 0.3305(2) 0.58209(19) 0.5940(3) 0.0451(17) Uani 0.5 1 d G U P B 2
H11A H 0.368107 0.583676 0.559429 0.054 Uiso 0.5 1 calc R U P B 2
C12 C 0.2784(2) 0.55175(12) 0.57680(18) 0.0357(10) Uani 1 1 d G U . B .
C9A C 0.2233(2) 0.54943(18) 0.6274(3) 0.0446(19) Uani 0.5 1 d G U P B 2
H9A H 0.187726 0.528696 0.615627 0.053 Uiso 0.5 1 calc R U P B 2
C8A C 0.2203(2) 0.57746(19) 0.6952(3) 0.0431(19) Uani 0.5 1 d G U P B 2
H8A H 0.182614 0.575883 0.729757 0.052 Uiso 0.5 1 calc R U P B 2
C10 C 0.3209(6) 0.5751(4) 0.7038(6) 0.0407(17) Uani 0.5 1 d . U P B 1
H10 H 0.353413 0.571288 0.744782 0.049 Uiso 0.5 1 calc R U P B 1
C11 C 0.3235(6) 0.5470(4) 0.6350(6) 0.0445(18) Uani 0.5 1 d . U P B 1
H11 H 0.357709 0.524345 0.629904 0.053 Uiso 0.5 1 calc R U P B 1
C9 C 0.2428(7) 0.5908(4) 0.5757(7) 0.056(2) Uani 0.5 1 d . U P B 1
H9 H 0.219668 0.598649 0.527876 0.067 Uiso 0.5 1 calc R U P B 1
C8 C 0.2378(7) 0.6209(4) 0.6414(7) 0.055(2) Uani 0.5 1 d . U P B 1
H8 H 0.212484 0.648782 0.638699 0.067 Uiso 0.5 1 calc R U P B 1
C13 C 0.2796(4) 0.52373(19) 0.500000 0.0338(15) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.6651(2) 0.9104(4) 0.0448(8) Uani 0.125 2 d S TU P C 1
Br1A Br 0.500000 0.6336(3) 0.8993(4) 0.0511(8) Uani 0.125 2 d S TU P D 2
Br1B Br 0.5732(2) 0.63818(17) 0.9266(3) 0.0481(7) Uani 0.125 1 d . U P E 3


_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
Au1 C1 1.966(6) . ?
Au1 C1 1.966(6) 3_657 ?
Fe1 N1 1.908(5) . ?
Fe1 N1 1.908(5) 13_567 ?
Fe1 N2 2.017(2) 13_567 ?
Fe1 N2 2.017(4) 6_565 ?
Fe1 N2 2.017(4) 10_557 ?
Fe1 N2 2.017(2) . ?
N1 C1 1.150(8) . ?
C6 C3 1.3900 . ?
C6 C5 1.3900 . ?
C6 C5A 1.384(10) . ?
C6 C3A 1.377(10) . ?
C6 C7 1.529(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 N2 1.3900 . ?
N2 C4 1.3900 . ?
N2 C4A 1.350(8) . ?
N2 C2A 1.333(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.394(10) . ?
C4A H4A 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.388(11) . ?
C3A H3A 0.9500 . ?
C7 C10A 1.3900 . ?
C7 C8A 1.3900 . ?
C7 C10 1.361(11) . ?
C7 C8 1.421(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12 1.3900 . ?
C12 C9A 1.3900 . ?
C12 C11 1.332(12) . ?
C12 C9 1.331(12) . ?
C12 C13 1.513(4) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.405(12) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.401(14) . ?
C8 H8 0.9500 . ?
C13 C13 1.366(11) 11_565 ?
Br1B Br1B 2.446(9) 10_557 ?

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 Au1 C1 176.3(3) . 3_657 ?
N1 Fe1 N1 180.0 . 13_567 ?
N1 Fe1 N2 89.72(13) 13_567 . ?
N1 Fe1 N2 89.7(3) . 13_567 ?
N1 Fe1 N2 90.3(3) 13_567 6_565 ?
N1 Fe1 N2 90.3(3) . 10_557 ?
N1 Fe1 N2 90.3(3) 13_567 13_567 ?
N1 Fe1 N2 89.7(3) . 6_565 ?
N1 Fe1 N2 90.28(13) . . ?
N1 Fe1 N2 89.7(3) 13_567 10_557 ?
N2 Fe1 N2 91.7(2) . 10_557 ?
N2 Fe1 N2 180.0(5) 10_557 6_565 ?
N2 Fe1 N2 180.0(3) . 13_567 ?
N2 Fe1 N2 88.3(2) . 6_565 ?
N2 Fe1 N2 91.7(4) 13_567 6_565 ?
N2 Fe1 N2 88.3(4) 13_567 10_557 ?
C1 N1 Fe1 175.9(5) . . ?
N1 C1 Au1 178.6(5) . . ?
C3 C6 C5 120.0 . . ?
C3 C6 C7 118.7(3) . . ?
C5 C6 C7 121.3(3) . . ?
C5A C6 C7 120.1(4) . . ?
C3A C6 C5A 117.8(5) . . ?
C3A C6 C7 121.9(5) . . ?
C6 C3 H3 120.0 . . ?
C2 C3 C6 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 N2 120.0 . . ?
N2 C2 H2 120.0 . . ?
C2 N2 Fe1 116.77(16) . . ?
C2 N2 C4 120.0 . . ?
C4 N2 Fe1 123.12(16) . . ?
C4A N2 Fe1 117.8(4) . . ?
C2A N2 Fe1 123.3(4) . . ?
C2A N2 C4A 118.8(5) . . ?
N2 C4 H4 120.0 . . ?
C5 C4 N2 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5A H5A 120.4 . . ?
C6 C5A C4A 119.3(7) . . ?
C4A C5A H5A 120.4 . . ?
N2 C4A C5A 121.7(7) . . ?
N2 C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
N2 C2A H2A 119.2 . . ?
N2 C2A C3A 121.6(7) . . ?
C3A C2A H2A 119.2 . . ?
C6 C3A C2A 120.1(7) . . ?
C6 C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C10A C7 C6 119.4(3) . . ?
C10A C7 C8A 120.0 . . ?
C8A C7 C6 120.5(3) . . ?
C10 C7 C6 123.3(5) . . ?
C10 C7 C8 116.4(6) . . ?
C8 C7 C6 117.6(5) . . ?
C7 C10A H10A 120.0 . . ?
C7 C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12 C11A C10A 120.0 . . ?
C12 C11A H11A 120.0 . . ?
C11A C12 C9A 120.0 . . ?
C11A C12 C13 119.9(4) . . ?
C9A C12 C13 120.0(4) . . ?
C11 C12 C13 123.4(6) . . ?
C9 C12 C11 117.3(7) . . ?
C9 C12 C13 116.6(6) . . ?
C12 C9A H9A 120.0 . . ?
C8A C9A C12 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C7 C8A H8A 120.0 . . ?
C9A C8A C7 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7 C10 H10 119.6 . . ?
C7 C10 C11 120.7(9) . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.7(9) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C9 H9 118.3 . . ?
C12 C9 C8 123.5(10) . . ?
C8 C9 H9 118.3 . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 116.8(10) . . ?
C9 C8 H8 121.6 . . ?
C12 C13 C12 115.5(6) 10_556 . ?
C13 C13 C12 122.2(2) 11_565 . ?
C13 C13 C12 122.2(3) 11_565 10_556 ?

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 N2 C4 C5 -176.0(2) . . . . ?
Fe1 N2 C4A C5A -175.8(6) . . . . ?
Fe1 N2 C2A C3A 178.8(7) . . . . ?
C6 C3 C2 N2 0.0 . . . . ?
C6 C5A C4A N2 0.4(12) . . . . ?
C6 C7 C10A C11A -177.0(3) . . . . ?
C6 C7 C8A C9A 177.0(3) . . . . ?
C6 C7 C10 C11 -178.0(8) . . . . ?
C6 C7 C8 C9 179.3(10) . . . . ?
C3 C6 C5 C4 0.0 . . . . ?
C3 C6 C7 C10A 119.4(4) . . . . ?
C3 C6 C7 C8A -57.6(5) . . . . ?
C3 C2 N2 Fe1 176.24(19) . . . . ?
C3 C2 N2 C4 0.0 . . . . ?
C2 N2 C4 C5 0.0 . . . . ?
N2 C4 C5 C6 0.0 . . . . ?
N2 C2A C3A C6 -6.3(15) . . . . ?
C5 C6 C3 C2 0.0 . . . . ?
C5 C6 C7 C10A -59.8(5) . . . . ?
C5 C6 C7 C8A 123.2(4) . . . . ?
C5A C6 C3A C2A 10.5(13) . . . . ?
C5A C6 C7 C10 80.5(8) . . . . ?
C5A C6 C7 C8 -79.9(9) . . . . ?
C4A N2 C2A C3A -1.1(12) . . . . ?
C2A N2 C4A C5A 4.0(11) . . . . ?
C3A C6 C5A C4A -7.6(11) . . . . ?
C3A C6 C7 C10 -93.6(9) . . . . ?
C3A C6 C7 C8 106.0(10) . . . . ?
C7 C6 C3 C2 -179.2(3) . . . . ?
C7 C6 C5 C4 179.2(3) . . . . ?
C7 C6 C5A C4A 178.2(6) . . . . ?
C7 C6 C3A C2A -175.4(8) . . . . ?
C7 C10A C11A C12 0.0 . . . . ?
C7 C10 C11 C12 0.0(17) . . . . ?
C10A C7 C8A C9A 0.0 . . . . ?
C10A C11A C12 C9A 0.0 . . . . ?
C10A C11A C12 C13 175.7(4) . . . . ?
C11A C12 C9A C8A 0.0 . . . . ?
C11A C12 C13 C12 -62.3(8) . . . 10_556 ?
C11A C12 C13 C13 119.7(3) . . . 11_565 ?
C12 C9A C8A C7 0.0 . . . . ?
C12 C9 C8 C7 -1(2) . . . . ?
C9A C12 C13 C12 113.5(6) . . . 10_556 ?
C9A C12 C13 C13 -64.6(5) . . . 11_565 ?
C8A C7 C10A C11A 0.0 . . . . ?
C10 C7 C8 C9 17.6(16) . . . . ?
C11 C12 C9 C8 -16.7(18) . . . . ?
C11 C12 C13 C12 -126.1(9) . . . 10_556 ?
C11 C12 C13 C13 55.8(8) . . . 11_565 ?
C9 C12 C11 C10 17.2(15) . . . . ?
C9 C12 C13 C12 34.8(12) . . . 10_556 ?
C9 C12 C13 C13 -143.3(7) . . . 11_565 ?
C8 C7 C10 C11 -17.4(14) . . . . ?
C13 C12 C9A C8A -175.7(4) . . . . ?
C13 C12 C11 C10 177.9(8) . . . . ?
C13 C12 C9 C8 -178.8(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1562 electrons were 
found in a volume of 5686Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O], 4[C2H2Cl4] per Formula Unit 
which account for 1352 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.026 -0.508 -0.414 5685.5 1562.5 '4 H2O,18 C2H2Cl4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2325160'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens. 0.66Ang From Au1 4.92 eA-3
RESPONSE: The large positive calculated residual density near heavy atom sites
 is due to the fourier truncation errors or low-resolution data.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Au1 Check
RESPONSE: Low U(eq) Au1 is highly disordered and vibrating violently 
at higher temperture.
;
# end Validation Reply Form

_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Au Br Fe N6, 1[H2O], 4.5[C2H2Cl4]'
_chemical_formula_sum            'C57 H43 Au Br Cl18 Fe N6 O'
_chemical_formula_weight         1798.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           47
_space_group_name_H-M_alt        'P m m m'
_space_group_name_Hall           '-P 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'

_cell_length_a                   10.4824(5)
_cell_length_b                   14.6177(9)
_cell_length_c                   17.0399(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2611.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    255.00
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.7489.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             881
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26797
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         2.281
_diffrn_ambient_temperature      255.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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           1.0
_diffrn_source_power             0.05
_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                2800
_reflns_number_total             3502
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.953
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.226
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br1A(0.0625) Br1(0.0625) C7(0.5) H7(0.5) C7A(0.5) H7A(0.5) C6(0.5)
 H6(0.5) C6A(0.5) H6A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C7A(H7A), C3(H3), C6(H6), C6A(H6A)
;
_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
Au1 Au 0.500000 0.000000 0.500000 0.0588(3) Uani 1 8 d S T P . .
Fe1 Fe 0.000000 0.000000 0.500000 0.0242(4) Uani 1 8 d S T P . .
N1 N 0.2022(10) 0.000000 0.500000 0.0435(18) Uani 1 4 d S T P . .
C1 C 0.3125(10) 0.000000 0.500000 0.048(2) Uani 1 4 d S T P . .
N2 N 0.000000 0.1056(4) 0.5933(3) 0.0457(14) Uani 1 2 d S T P . .
C8 C 0.000000 0.3987(5) 0.9273(5) 0.072(3) Uani 1 2 d S TU P . .
Br1A Br 0.500000 0.000000 0.6798(7) 0.190(8) Uani 0.25 4 d S T P . .
C4 C 0.000000 0.2282(5) 0.7223(4) 0.063(2) Uani 1 2 d S TU P . .
C5 C 0.000000 0.2869(5) 0.7917(5) 0.071(3) Uani 1 2 d S TU P . .
C2 C 0.1043(14) 0.1426(10) 0.6202(9) 0.135(4) Uani 1 1 d . U . . .
H2 H 0.180206 0.130907 0.593825 0.162 Uiso 1 1 calc R U . . .
Br1 Br 0.500000 0.2072(13) 0.500000 0.203(7) Uani 0.25 4 d S TU P . .
C9 C 0.000000 0.4555(9) 1.000000 0.073(3) Uani 1 4 d S TU P A .
C7 C 0.098(2) 0.4109(10) 0.8680(9) 0.084(4) Uani 0.5 1 d . U P A 2
H7 H 0.160376 0.455647 0.873081 0.100 Uiso 0.5 1 calc R U P A 2
C7A C 0.095(2) 0.3320(13) 0.9146(11) 0.099(5) Uani 0.5 1 d . U P A 1
H7A H 0.158801 0.322350 0.951706 0.119 Uiso 0.5 1 calc R U P A 1
C3 C 0.1084(17) 0.1986(10) 0.6862(9) 0.140(5) Uani 1 1 d . U . . .
H3 H 0.187209 0.216283 0.706219 0.169 Uiso 1 1 calc R U . A .
C6 C 0.095(2) 0.3527(11) 0.8028(9) 0.083(4) Uani 0.5 1 d . U P A 2
H6 H 0.158726 0.358146 0.765253 0.099 Uiso 0.5 1 calc R U P A 2
C6A C 0.092(2) 0.2805(13) 0.8454(12) 0.101(5) Uani 0.5 1 d . U P A 1
H6A H 0.158199 0.239497 0.836270 0.122 Uiso 0.5 1 calc R U P A 1


_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
Au1 C1 1.965(11) 5_656 ?
Au1 C1 1.965(11) . ?
Au1 Br1A 3.064(11) . ?
Au1 Br1A 3.064(11) 5_656 ?
Au1 Br1 3.028(19) 5_656 ?
Au1 Br1 3.028(19) . ?
Fe1 N1 2.119(11) 5_556 ?
Fe1 N1 2.119(11) . ?
Fe1 N2 2.217(5) 5_556 ?
Fe1 N2 2.217(5) 2 ?
Fe1 N2 2.217(5) 6_556 ?
Fe1 N2 2.217(5) . ?
N1 C1 1.157(19) . ?
N2 C2 1.303(14) 8 ?
N2 C2 1.303(14) . ?
C8 C9 1.491(10) . ?
C8 C7 1.45(2) . ?
C8 C7 1.45(2) 8 ?
C8 C7A 1.41(2) 8 ?
C8 C7A 1.41(2) . ?
C4 C5 1.461(10) . ?
C4 C3 1.363(17) . ?
C4 C3 1.363(17) 8 ?
C5 C6 1.40(2) . ?
C5 C6 1.40(2) 8 ?
C5 C6A 1.33(2) 8 ?
C5 C6A 1.33(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(15) . ?
C9 C9 1.30(3) 5_567 ?
C7 H7 0.9300 . ?
C7 C6 1.40(2) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.40(3) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6A H6A 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
C1 Au1 C1 180.0 5_656 . ?
C1 Au1 Br1A 90.0 5_656 . ?
C1 Au1 Br1A 90.0 . . ?
C1 Au1 Br1A 90.0 . 5_656 ?
C1 Au1 Br1A 90.0 5_656 5_656 ?
C1 Au1 Br1 90.000(1) 5_656 5_656 ?
C1 Au1 Br1 90.000(2) . 5_656 ?
C1 Au1 Br1 90.000(2) 5_656 . ?
C1 Au1 Br1 90.000(1) . . ?
Br1A Au1 Br1A 180.0 5_656 . ?
Br1 Au1 Br1A 90.0 . 5_656 ?
Br1 Au1 Br1A 90.0 . . ?
Br1 Au1 Br1A 90.0 5_656 . ?
Br1 Au1 Br1A 90.0 5_656 5_656 ?
Br1 Au1 Br1 180.0 5_656 . ?
N1 Fe1 N1 180.0 5_556 . ?
N1 Fe1 N2 90.000(1) . 6_556 ?
N1 Fe1 N2 90.0 . 5_556 ?
N1 Fe1 N2 90.000(1) 5_556 . ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.000(1) 5_556 6_556 ?
N1 Fe1 N2 90.000(1) 5_556 2 ?
N1 Fe1 N2 90.000(1) 5_556 5_556 ?
N1 Fe1 N2 90.000(1) . 2 ?
N2 Fe1 N2 180.0 6_556 2 ?
N2 Fe1 N2 180.00(19) 5_556 . ?
N2 Fe1 N2 88.3(3) 5_556 6_556 ?
N2 Fe1 N2 88.3(3) 2 . ?
N2 Fe1 N2 91.7(3) 5_556 2 ?
N2 Fe1 N2 91.7(3) 6_556 . ?
C1 N1 Fe1 180.0 . . ?
N1 C1 Au1 180.0 . . ?
C2 N2 Fe1 122.8(5) . . ?
C2 N2 Fe1 122.8(5) 8 . ?
C2 N2 C2 114.1(11) . 8 ?
C7 C8 C9 120.7(7) . . ?
C7 C8 C9 120.7(7) 8 . ?
C7A C8 C9 120.8(9) . . ?
C7A C8 C9 120.8(9) 8 . ?
C7A C8 C7 118.5(11) . 8 ?
C7A C8 C7 58.6(12) 8 8 ?
C7A C8 C7A 89.9(19) 8 . ?
C3 C4 C5 123.5(6) 8 . ?
C3 C4 C5 123.5(6) . . ?
C3 C4 C3 113.1(12) 8 . ?
C6 C5 C4 121.0(8) 8 . ?
C6 C5 C4 121.0(8) . . ?
C6A C5 C4 121.0(9) 8 . ?
C6A C5 C4 121.0(9) . . ?
C6A C5 C6 55.9(12) 8 8 ?
C6A C5 C6 118.0(12) . 8 ?
C6A C5 C6A 93(2) . 8 ?
N2 C2 H2 118.2 . . ?
N2 C2 C3 123.7(14) . . ?
C3 C2 H2 118.2 . . ?
C8 C9 C8 112.3(10) 6_557 . ?
C9 C9 C8 123.8(5) 5_567 . ?
C9 C9 C8 123.8(5) 5_567 6_557 ?
C8 C7 H7 121.2 . . ?
C6 C7 C8 117.5(15) . . ?
C6 C7 H7 121.2 . . ?
C8 C7A H7A 120.5 . . ?
C8 C7A C6A 119.0(19) . . ?
C6A C7A H7A 120.5 . . ?
C4 C3 C2 121.7(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(16) . . ?
C7 C6 H6 118.6 . . ?
C5 C6A C7A 123.9(19) . . ?
C5 C6A H6A 118.0 . . ?
C7A C6A H6A 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -170.2(13) . . . . ?
N2 C2 C3 C4 -8(3) . . . . ?
C8 C7 C6 C5 2(3) . . . . ?
C8 C7A C6A C5 -4(3) . . . . ?
C4 C5 C6 C7 179.4(14) . . . . ?
C4 C5 C6A C7A -177.4(17) . . . . ?
C5 C4 C3 C2 179.9(13) . . . . ?
C2 N2 C2 C3 16(3) 8 . . . ?
C9 C8 C7 C6 177.5(13) . . . . ?
C9 C8 C7A C6A -179.6(17) . . . . ?
C7 C8 C9 C8 -124.7(10) . . . 6_557 ?
C7 C8 C9 C8 124.7(10) 8 . . 6_557 ?
C7 C8 C9 C9 -55.3(10) 8 . . 5_567 ?
C7 C8 C9 C9 55.3(10) . . . 5_567 ?
C7 C8 C7 C6 -56(2) 8 . . . ?
C7A C8 C9 C8 -55.3(12) . . . 6_557 ?
C7A C8 C9 C8 55.3(12) 8 . . 6_557 ?
C7A C8 C9 C9 -124.7(12) 8 . . 5_567 ?
C7A C8 C9 C9 124.7(12) . . . 5_567 ?
C7A C8 C7A C6A 54(3) 8 . . . ?
C3 C4 C5 C6 33.4(17) . . . . ?
C3 C4 C5 C6 145.6(14) . . . 8 ?
C3 C4 C5 C6 -145.6(14) 8 . . . ?
C3 C4 C5 C6 -33.4(17) 8 . . 8 ?
C3 C4 C5 C6A -148.1(16) . . . 8 ?
C3 C4 C5 C6A -32.9(19) . . . . ?
C3 C4 C5 C6A 148.1(16) 8 . . . ?
C3 C4 C5 C6A 32.9(19) 8 . . 8 ?
C3 C4 C3 C2 -1(3) 8 . . . ?
C6 C5 C6 C7 52(2) 8 . . . ?
C6A C5 C6A C7A -48(3) 8 . . . ?

_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 -0.065 -0.114 -0.673 1636.9 90.1 '1 H2O,4.5 C2H2Cl4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b23092406a0770_0m
_database_code_depnum_ccdc_archive 'CCDC 2325164'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H32 Co Fe N10, 1[NC4H12], 12[H2O], 6[C5H11NO], 1[C2H5OH]'
_chemical_formula_sum            'C88 H140 Co Fe N17 O19'
_chemical_formula_weight         1854.94
_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 0.0137 0.0067 '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'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           47
_space_group_name_H-M_alt        'P m m m'
_space_group_name_Hall           '-P 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'

_cell_length_a                   10.2180(8)
_cell_length_b                   14.6762(12)
_cell_length_c                   17.0726(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2560.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      41.97
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1801 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.6929.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.434
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2298
_reflns_number_total             3205
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.327
_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)+(0.1186P)²+0.5556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C9 \\sim C8 \\sim C10
\\sim C11 \\sim C12: within 9A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 9A
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Fixed Sof: C7(0.5) H7(0.5) C8(0.5) H8(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C9(H9)
;
_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 1.000000 0.500000 0.500000 0.0443(3) Uani 1 8 d S T P . .
Co1 Co 0.500000 0.500000 0.500000 0.0555(3) Uani 1 8 d S T P . .
N2 N 1.000000 0.3939(2) 0.40564(16) 0.0638(7) Uani 1 2 d S TU P . .
N1 N 0.7955(4) 0.500000 0.500000 0.0582(9) Uani 1 4 d S T P . .
C1 C 0.6843(5) 0.500000 0.500000 0.0549(10) Uani 1 4 d S T P . .
C5 C 1.000000 0.2721(3) 0.2766(2) 0.0790(9) Uani 1 2 d S TU P A .
C6 C 1.000000 0.2127(3) 0.2077(2) 0.0809(10) Uani 1 2 d S TU P . .
C12 C 1.000000 0.0461(4) 0.000000 0.0801(12) Uani 1 4 d S TU P . .
C3 C 0.8931(3) 0.3617(2) 0.37439(18) 0.0993(9) Uani 1 1 d . U . . .
H3 H 0.813920 0.380305 0.396035 0.119 Uiso 1 1 calc R U . . .
C11 C 1.000000 0.1017(3) 0.0732(2) 0.0793(9) Uani 1 2 d S TU P . .
C4 C 0.8879(3) 0.3019(3) 0.3113(2) 0.1071(10) Uani 1 1 d . U . . .
H4 H 0.807307 0.282088 0.292662 0.129 Uiso 1 1 calc R U . A .
C7 C 0.9030(7) 0.2172(5) 0.1526(4) 0.0964(14) Uani 0.5 1 d . U P A -1
H7 H 0.833161 0.256772 0.160634 0.116 Uiso 0.5 1 calc R U P A -1
C8 C 0.9054(7) 0.1652(5) 0.0857(4) 0.0951(13) Uani 0.5 1 d . U P A -1
H8 H 0.840791 0.173578 0.048018 0.114 Uiso 0.5 1 calc R U P A -1
C10 C 1.0991(7) 0.0963(4) 0.1267(3) 0.0887(13) Uani 0.5 1 d . U P A -1
H10 H 1.167218 0.055480 0.117995 0.106 Uiso 0.5 1 calc R U P A -1
C9 C 1.1013(7) 0.1502(4) 0.1940(3) 0.0910(13) Uani 0.5 1 d . U P A -1
H9 H 1.169680 0.144708 0.229636 0.109 Uiso 0.5 1 calc R U P A -1
C2 C 0.500000 0.5892(4) 0.5768(3) 0.1026(15) Uani 1 2 d S TU P . .
N3 N 0.500000 0.6451(4) 0.6274(4) 0.165(2) Uani 1 2 d S TU P . .


_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 N2 2.240(3) . ?
Fe1 N2 2.240(3) 5_766 ?
Fe1 N2 2.240(3) 6_556 ?
Fe1 N2 2.240(3) 2_765 ?
Fe1 N1 2.090(4) . ?
Fe1 N1 2.090(4) 5_766 ?
Co1 C1 1.884(5) . ?
Co1 C1 1.884(5) 5_666 ?
Co1 C2 1.854(5) 5_666 ?
Co1 C2 1.854(5) 6_556 ?
Co1 C2 1.854(5) . ?
Co1 C2 1.854(5) 2_665 ?
N2 C3 1.304(3) . ?
N2 C3 1.304(3) 8_755 ?
N1 C1 1.136(7) . ?
C5 C6 1.465(5) . ?
C5 C4 1.361(4) 8_755 ?
C5 C4 1.361(4) . ?
C6 C7 1.369(7) . ?
C6 C9 1.403(7) . ?
C12 C12 1.352(11) 5_755 ?
C12 C11 1.493(4) . ?
C12 C11 1.493(4) 6 ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C11 C8 1.359(7) . ?
C11 C10 1.367(6) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.374(8) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.395(7) . ?
C9 H9 0.9300 . ?
C2 N3 1.190(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 180.0 . 5_766 ?
N2 Fe1 N2 91.96(15) 5_766 2_765 ?
N2 Fe1 N2 88.04(15) . 2_765 ?
N2 Fe1 N2 88.04(15) 5_766 6_556 ?
N2 Fe1 N2 91.96(15) . 6_556 ?
N2 Fe1 N2 180.0 2_765 6_556 ?
N1 Fe1 N2 90.0 5_766 5_766 ?
N1 Fe1 N2 90.0 5_766 . ?
N1 Fe1 N2 90.000(1) . 6_556 ?
N1 Fe1 N2 90.0 5_766 6_556 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.0 . 2_765 ?
N1 Fe1 N2 90.000(1) 5_766 2_765 ?
N1 Fe1 N2 90.0 . 5_766 ?
N1 Fe1 N1 180.0 . 5_766 ?
C1 Co1 C1 180.0 5_666 . ?
C2 Co1 C1 90.000(1) . . ?
C2 Co1 C1 90.000(1) 2_665 . ?
C2 Co1 C1 90.000(1) 5_666 5_666 ?
C2 Co1 C1 90.000(1) 6_556 5_666 ?
C2 Co1 C1 90.000(1) 6_556 . ?
C2 Co1 C1 90.000(1) 5_666 . ?
C2 Co1 C1 90.000(1) 2_665 5_666 ?
C2 Co1 C1 90.000(1) . 5_666 ?
C2 Co1 C2 89.9(4) 5_666 6_556 ?
C2 Co1 C2 90.1(4) . 6_556 ?
C2 Co1 C2 89.9(4) . 2_665 ?
C2 Co1 C2 180.0 . 5_666 ?
C2 Co1 C2 180.0 6_556 2_665 ?
C2 Co1 C2 90.1(4) 5_666 2_665 ?
C3 N2 Fe1 123.07(17) . . ?
C3 N2 Fe1 123.07(17) 8_755 . ?
C3 N2 C3 113.8(3) . 8_755 ?
C1 N1 Fe1 180.0 . . ?
N1 C1 Co1 180.0 . . ?
C4 C5 C6 122.73(18) 8_755 . ?
C4 C5 C6 122.74(18) . . ?
C4 C5 C4 114.5(4) . 8_755 ?
C7 C6 C5 121.6(3) . . ?
C7 C6 C9 116.9(4) . . ?
C9 C6 C5 121.5(3) . . ?
C12 C12 C11 123.2(2) 5_755 6 ?
C12 C12 C11 123.2(2) 5_755 . ?
C11 C12 C11 113.6(4) . 6 ?
N2 C3 H3 117.4 . . ?
N2 C3 C4 125.2(3) . . ?
C4 C3 H3 117.4 . . ?
C8 C11 C12 120.4(3) . . ?
C8 C11 C10 117.5(4) . . ?
C10 C11 C12 121.9(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C11 C8 C7 121.6(6) . . ?
C11 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 122.0(6) . . ?
C9 C10 H10 119.0 . . ?
C6 C9 H9 120.1 . . ?
C10 C9 C6 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
N3 C2 Co1 178.6(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 N2 C3 C4 174.2(3) . . . . ?
N2 C3 C4 C5 -0.2(7) . . . . ?
C5 C6 C7 C8 176.6(6) . . . . ?
C5 C6 C9 C10 -178.5(5) . . . . ?
C6 C5 C4 C3 -176.9(4) . . . . ?
C6 C7 C8 C11 4.6(11) . . . . ?
C12 C12 C11 C8 -124.4(4) 5_755 . . . ?
C12 C12 C11 C10 60.8(4) 5_755 . . . ?
C12 C11 C8 C7 179.9(6) . . . . ?
C12 C11 C10 C9 178.1(5) . . . . ?
C3 N2 C3 C4 -2.8(7) 8_755 . . . ?
C11 C12 C11 C8 55.6(4) 6 . . . ?
C11 C12 C11 C10 -119.2(4) 6 . . . ?
C11 C10 C9 C6 -0.5(10) . . . . ?
C4 C5 C6 C7 31.8(7) . . . . ?
C4 C5 C6 C7 -148.3(5) 8_755 . . . ?
C4 C5 C6 C9 30.0(7) 8_755 . . . ?
C4 C5 C6 C9 -150.0(5) . . . . ?
C4 C5 C4 C3 3.2(7) 8_755 . . . ?
C7 C6 C9 C10 -0.2(9) . . . . ?
C8 C11 C10 C9 3.2(9) . . . . ?
C10 C11 C8 C7 -5.1(10) . . . . ?
C9 C6 C7 C8 -1.7(10) . . . . ?

_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 -0.265 -0.234 -0.327 1658.5 435.8 '1 NC4H12,12 H2O,6 C5H11NO,1 C2H5OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230331a_0m
_database_code_depnum_ccdc_archive 'CCDC 2325161'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H32 Fe2 N10 O, 7[H2O], 6[C5H11NO], 1[C2H6O]'
_chemical_formula_sum            'C83 H118 Fe2 N16 O15'
_chemical_formula_weight         1691.63
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.818(2)
_cell_length_b                   29.050(3)
_cell_length_c                   16.4847(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9490.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.7242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37621
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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           1.0
_diffrn_source_power             0.05
_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                3882
_reflns_number_total             6128
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.120
_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)+(0.1527P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C8A(0.5) H8A(0.5) C7A(0.5)
 H7A(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C12(0.5) H12(0.5) C11(0.5)
 H11(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C13A(0.5) H13A(0.5) C5(0.5) H5(0.5)
 C6(0.5) H6(0.5) C11A(0.5) H11A(0.5) C14A(0.5) H14A(0.5) C12A(0.5) H12A(0.5)
 N6(0.25) O1(0.25) N4(0.25) C4(0.25) C3(0.25) N5(0.25) N3(0.25) C2(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C8A(H8A), C7A(H7A), C13(H13), C14(H14), C12(H12),
 C11(H11), C7(H7), C8(H8), C13A(H13A), C5(H5), C6(H6), C11A(H11A), C14A(H14A),
 C12A(H12A)
4.b Fitted hexagon refined as free rotating group:
 N2(C5A,C6A,C9,C8A,C7A), C10(C13,C14,C15,C12,C11)
;
_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 0.750000 0.750000 0.500000 0.0141(2) Uani 1 4 d S T P A .
Fe2 Fe 0.500000 0.77043(3) 0.500000 0.0292(3) Uani 1 4 d S T P . .
N2 N 0.73876(10) 0.70225(6) 0.41274(10) 0.0184(5) Uani 1 1 d G . . . .
C5A C 0.77747(13) 0.66235(8) 0.41187(13) 0.0267(13) Uani 0.5 1 d G . P A 2
H5A H 0.808332 0.656375 0.454696 0.032 Uiso 0.5 1 calc R U P A 2
C6A C 0.77103(15) 0.63119(7) 0.34835(16) 0.0307(14) Uani 0.5 1 d G . P A 2
H6A H 0.797485 0.603923 0.347757 0.037 Uiso 0.5 1 calc R U P A 2
C9 C 0.72587(13) 0.63993(7) 0.28569(12) 0.0305(7) Uani 1 1 d G . . A .
C8A C 0.68716(14) 0.67983(9) 0.28656(13) 0.0290(13) Uani 0.5 1 d G . P A 2
H8A H 0.656304 0.685805 0.243736 0.035 Uiso 0.5 1 calc R U P A 2
C7A C 0.69361(13) 0.71099(7) 0.35008(14) 0.0275(13) Uani 0.5 1 d G . P A 2
H7A H 0.667150 0.738257 0.350675 0.033 Uiso 0.5 1 calc R U P A 2
N1 N 0.65454(17) 0.75989(10) 0.500000 0.0181(7) Uani 1 2 d S T P . .
C1 C 0.5968(2) 0.76453(13) 0.500000 0.0233(8) Uani 1 2 d S T P A .
C16 C 0.7137(2) 0.52333(14) 0.000000 0.0357(11) Uani 1 2 d S T P . .
C10 C 0.72119(15) 0.60856(8) 0.21121(13) 0.0343(8) Uani 1 1 d G . . . .
C13 C 0.66996(18) 0.57607(13) 0.20501(18) 0.051(2) Uani 0.5 1 d G . P A 1
H13 H 0.637399 0.573300 0.247022 0.061 Uiso 0.5 1 calc R U P A 1
C14 C 0.66636(18) 0.54764(13) 0.13733(19) 0.0445(18) Uani 0.5 1 d G . P A 1
H14 H 0.631341 0.525433 0.133087 0.053 Uiso 0.5 1 calc R U P A 1
C15 C 0.71399(16) 0.55169(8) 0.07585(12) 0.0365(8) Uani 1 1 d G . . A .
C12 C 0.7652(2) 0.58418(14) 0.0821(2) 0.087(3) Uani 0.5 1 d G U P A 1
H12 H 0.797784 0.586946 0.040040 0.105 Uiso 0.5 1 calc R U P A 1
C11 C 0.7688(2) 0.61261(14) 0.1497(2) 0.100(4) Uani 0.5 1 d G U P A 1
H11 H 0.803844 0.634814 0.153974 0.120 Uiso 0.5 1 calc R U P A 1
C7 C 0.6876(3) 0.67416(17) 0.4047(3) 0.0223(12) Uani 0.5 1 d . . P A 1
H7 H 0.653590 0.675108 0.445334 0.027 Uiso 0.5 1 calc R U P A 1
C8 C 0.6789(3) 0.64323(19) 0.3419(3) 0.0303(14) Uani 0.5 1 d . . P A 1
H8 H 0.639616 0.624587 0.339248 0.036 Uiso 0.5 1 calc R U P A 1
C13A C 0.6656(4) 0.6057(3) 0.1653(4) 0.0428(17) Uani 0.5 1 d . . P A 2
H13A H 0.626877 0.622813 0.180935 0.051 Uiso 0.5 1 calc R U P A 2
C5 C 0.7869(3) 0.70008(19) 0.3546(3) 0.0269(13) Uani 0.5 1 d . . P A 1
H5 H 0.825380 0.719321 0.359806 0.032 Uiso 0.5 1 calc R U P A 1
C6 C 0.7828(3) 0.6710(2) 0.2874(3) 0.0326(14) Uani 0.5 1 d . . P A 1
H6 H 0.815445 0.671630 0.245206 0.039 Uiso 0.5 1 calc R U P A 1
C11A C 0.7723(4) 0.5751(2) 0.1992(4) 0.0442(18) Uani 0.5 1 d . . P A 2
H11A H 0.808039 0.571779 0.237158 0.053 Uiso 0.5 1 calc R U P A 2
C14A C 0.6622(4) 0.5798(2) 0.0989(4) 0.0425(17) Uani 0.5 1 d . . P A 2
H14A H 0.622638 0.580959 0.066457 0.051 Uiso 0.5 1 calc R U P A 2
C12A C 0.7692(4) 0.5476(2) 0.1313(4) 0.0450(18) Uani 0.5 1 d . . P A 2
H12A H 0.803865 0.525757 0.121285 0.054 Uiso 0.5 1 calc R U P A 2
N6 N 0.500000 0.8220(3) 0.5468(5) 0.0356(18) Uani 0.5 2 d S T P B 1
O1 O 0.500000 0.8577(3) 0.5760(6) 0.088(3) Uani 0.5 2 d S T P B 1
N4 N 0.500000 0.6733(3) 0.4248(6) 0.055(2) Uani 0.5 2 d S T P B 3
C4 C 0.500000 0.7948(3) 0.3958(6) 0.037(2) Uani 0.5 2 d S T P B 2
C3 C 0.500000 0.7095(3) 0.4517(6) 0.041(2) Uani 0.5 2 d S T P B 3
N5 N 0.500000 0.8100(3) 0.3301(5) 0.062(3) Uani 0.5 2 d S T P B 2
N3 N 0.500000 0.7171(4) 0.6667(6) 0.075(3) Uani 0.5 2 d S T P B 4
C2 C 0.500000 0.7363(4) 0.6074(6) 0.043(2) Uani 0.5 2 d S T P B 4


_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 N2 2.0107(14) . ?
Fe1 N2 2.0108(14) 6_665 ?
Fe1 N2 2.0108(14) 10_556 ?
Fe1 N2 2.0108(14) 13_666 ?
Fe1 N1 1.913(3) . ?
Fe1 N1 1.913(3) 13_666 ?
Fe2 C1 1.927(4) 3_656 ?
Fe2 C1 1.927(4) . ?
Fe2 N6 1.686(8) . ?
Fe2 N6 1.686(8) 3_656 ?
Fe2 N6 1.686(8) 10_556 ?
Fe2 C4 1.858(9) 10_556 ?
Fe2 C4 1.858(9) . ?
Fe2 C3 1.941(9) 10_556 ?
Fe2 C3 1.941(9) . ?
Fe2 C3 1.941(9) 3_656 ?
Fe2 C2 2.029(10) 10_556 ?
Fe2 C2 2.029(10) . ?
N2 C5A 1.3900 . ?
N2 C7A 1.3900 . ?
N2 C7 1.309(6) . ?
N2 C5 1.353(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C9 1.3900 . ?
C9 C8A 1.3900 . ?
C9 C10 1.532(2) . ?
C9 C8 1.316(6) . ?
C9 C6 1.445(6) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
N1 C1 1.151(6) . ?
C16 C16 1.356(8) 11_565 ?
C16 C15 1.497(3) . ?
C16 C15 1.497(3) 10 ?
C10 C13 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13A 1.339(7) . ?
C10 C11A 1.418(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C12 1.3900 . ?
C15 C14A 1.365(7) . ?
C15 C12A 1.431(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C8 H8 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.330(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 H6 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.376(8) . ?
C14A H14A 0.9500 . ?
C12A H12A 0.9500 . ?
N6 O1 1.142(10) . ?
N4 C3 1.142(11) . ?
C4 N5 1.169(11) . ?
N3 C2 1.126(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 180.0 . 13_666 ?
N2 Fe1 N2 91.35(11) 13_666 6_665 ?
N2 Fe1 N2 88.65(11) . 6_665 ?
N2 Fe1 N2 180.00(7) 6_665 10_556 ?
N2 Fe1 N2 88.65(11) 13_666 10_556 ?
N2 Fe1 N2 91.35(11) . 10_556 ?
N1 Fe1 N2 90.34(8) . 13_666 ?
N1 Fe1 N2 90.34(8) 13_666 . ?
N1 Fe1 N2 90.34(8) . 6_665 ?
N1 Fe1 N2 90.34(8) 13_666 10_556 ?
N1 Fe1 N2 89.66(8) . . ?
N1 Fe1 N2 89.66(8) 13_666 13_666 ?
N1 Fe1 N2 89.66(8) 13_666 6_665 ?
N1 Fe1 N2 89.66(8) . 10_556 ?
N1 Fe1 N1 180.0 13_666 . ?
C1 Fe2 C1 169.8(2) 3_656 . ?
C1 Fe2 C3 85.34(11) 3_656 . ?
C1 Fe2 C3 85.34(11) . . ?
C1 Fe2 C3 85.34(11) 3_656 3_656 ?
C1 Fe2 C3 85.34(11) . 10_556 ?
C1 Fe2 C3 85.34(11) 3_656 10_556 ?
C1 Fe2 C3 85.34(11) . 3_656 ?
C1 Fe2 C2 87.51(6) . 10_556 ?
C1 Fe2 C2 87.51(6) 3_656 . ?
C1 Fe2 C2 87.51(6) 3_656 10_556 ?
C1 Fe2 C2 87.51(6) . . ?
N6 Fe2 C1 94.54(11) . 3_656 ?
N6 Fe2 C1 94.54(11) 3_656 3_656 ?
N6 Fe2 C1 94.54(11) . . ?
N6 Fe2 C1 94.54(11) 10_556 . ?
N6 Fe2 C1 94.54(11) 10_556 3_656 ?
N6 Fe2 C1 94.54(11) 3_656 . ?
N6 Fe2 N6 0.0(5) 10_556 3_656 ?
N6 Fe2 N6 54.4(5) . 10_556 ?
N6 Fe2 N6 54.4(5) . 3_656 ?
N6 Fe2 C4 94.8(4) 10_556 10_556 ?
N6 Fe2 C4 40.4(4) . 10_556 ?
N6 Fe2 C4 94.8(4) 3_656 10_556 ?
N6 Fe2 C3 177.0(4) 10_556 10_556 ?
N6 Fe2 C3 128.6(4) . 3_656 ?
N6 Fe2 C3 177.0(4) 3_656 3_656 ?
N6 Fe2 C3 177.0(4) 10_556 3_656 ?
N6 Fe2 C3 128.6(4) . 10_556 ?
N6 Fe2 C3 177.0(4) 3_656 10_556 ?
N6 Fe2 C2 92.0(4) 10_556 10_556 ?
N6 Fe2 C2 92.0(4) 3_656 10_556 ?
N6 Fe2 C2 146.4(4) . 10_556 ?
C4 Fe2 C1 91.95(5) 10_556 . ?
C4 Fe2 C1 91.95(5) . . ?
C4 Fe2 C4 135.2(6) 10_556 . ?
C4 Fe2 C2 173.2(5) 10_556 10_556 ?
C4 Fe2 C2 51.6(4) . 10_556 ?
C3 Fe2 C2 36.6(4) . 10_556 ?
C3 Fe2 C2 85.0(5) 3_656 10_556 ?
C3 Fe2 C2 85.0(5) 10_556 10_556 ?
C2 Fe2 C2 121.6(7) 10_556 . ?
C5A N2 Fe1 121.43(11) . . ?
C5A N2 C7A 120.0 . . ?
C7A N2 Fe1 118.48(11) . . ?
C7 N2 Fe1 126.0(3) . . ?
C7 N2 C5 116.4(3) . . ?
C5 N2 Fe1 117.4(3) . . ?
N2 C5A H5A 120.0 . . ?
N2 C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C9 120.0 . . ?
C9 C6A H6A 120.0 . . ?
C6A C9 C10 121.73(18) . . ?
C8A C9 C6A 120.0 . . ?
C8A C9 C10 118.09(18) . . ?
C8 C9 C10 124.4(3) . . ?
C8 C9 C6 119.5(3) . . ?
C6 C9 C10 115.7(3) . . ?
C9 C8A H8A 120.0 . . ?
C9 C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N2 C7A H7A 120.0 . . ?
C8A C7A N2 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C1 N1 Fe1 178.1(3) . . ?
N1 C1 Fe2 178.4(4) . . ?
C16 C16 C15 123.38(16) 11_565 . ?
C16 C16 C15 123.4(2) 11_565 10 ?
C15 C16 C15 113.2(4) 10 . ?
C13 C10 C9 120.5(2) . . ?
C13 C10 C11 120.0 . . ?
C11 C10 C9 119.5(2) . . ?
C13A C10 C9 122.7(3) . . ?
C13A C10 C11A 117.8(4) . . ?
C11A C10 C9 118.5(3) . . ?
C10 C13 H13 120.0 . . ?
C14 C13 C10 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 124.1(2) . . ?
C12 C15 C16 115.9(2) . . ?
C12 C15 C14 120.0 . . ?
C14A C15 C16 124.0(4) . . ?
C14A C15 C12A 116.5(4) . . ?
C12A C15 C16 119.4(4) . . ?
C15 C12 H12 120.0 . . ?
C15 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C7 H7 117.4 . . ?
N2 C7 C8 125.2(5) . . ?
C8 C7 H7 117.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C13A H13A 118.6 . . ?
C14A C13A C10 122.8(6) . . ?
C14A C13A H13A 118.6 . . ?
N2 C5 H5 118.3 . . ?
N2 C5 C6 123.3(5) . . ?
C6 C5 H5 118.3 . . ?
C9 C6 H6 122.0 . . ?
C5 C6 C9 116.0(5) . . ?
C5 C6 H6 122.0 . . ?
C10 C11A H11A 120.7 . . ?
C12A C11A C10 118.7(6) . . ?
C12A C11A H11A 120.7 . . ?
C15 C14A H14A 119.0 . . ?
C13A C14A C15 122.0(6) . . ?
C13A C14A H14A 119.0 . . ?
C15 C12A H12A 119.8 . . ?
C11A C12A C15 120.4(6) . . ?
C11A C12A H12A 119.8 . . ?
O1 N6 Fe2 177.7(8) . . ?
N5 C4 Fe2 179.7(9) . . ?
N4 C3 Fe2 178.7(11) . . ?
N3 C2 Fe2 179.4(12) . . ?

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 N2 C5A C6A -176.55(13) . . . . ?
Fe1 N2 C7A C8A 176.65(13) . . . . ?
Fe1 N2 C7 C8 176.3(4) . . . . ?
Fe1 N2 C5 C6 -175.0(4) . . . . ?
N2 C5A C6A C9 0.0 . . . . ?
N2 C7 C8 C9 2.0(8) . . . . ?
N2 C5 C6 C9 -4.7(8) . . . . ?
C5A N2 C7A C8A 0.0 . . . . ?
C5A C6A C9 C8A 0.0 . . . . ?
C5A C6A C9 C10 175.0(2) . . . . ?
C6A C9 C8A C7A 0.0 . . . . ?
C6A C9 C10 C13A 156.0(4) . . . . ?
C6A C9 C10 C11A -11.8(5) . . . . ?
C9 C8A C7A N2 0.0 . . . . ?
C9 C10 C13 C14 -179.7(2) . . . . ?
C9 C10 C11 C12 179.7(2) . . . . ?
C9 C10 C13A C14A 177.3(6) . . . . ?
C9 C10 C11A C12A -178.5(5) . . . . ?
C8A C9 C10 C13A -28.9(5) . . . . ?
C8A C9 C10 C11A 163.3(4) . . . . ?
C7A N2 C5A C6A 0.0 . . . . ?
C16 C16 C15 C14 -55.4(4) 11_565 . . . ?
C16 C16 C15 C12 125.7(3) 11_565 . . . ?
C16 C16 C15 C14A -114.9(4) 11_565 . . . ?
C16 C16 C15 C12A 61.0(5) 11_565 . . . ?
C16 C15 C12 C11 178.9(3) . . . . ?
C16 C15 C14A C13A -177.6(6) . . . . ?
C16 C15 C12A C11A 176.4(5) . . . . ?
C10 C9 C8A C7A -175.2(2) . . . . ?
C10 C9 C8 C7 -177.4(4) . . . . ?
C10 C9 C6 C5 179.3(4) . . . . ?
C10 C13 C14 C15 0.0 . . . . ?
C10 C13A C14A C15 4.8(11) . . . . ?
C10 C11A C12A C15 -2.2(10) . . . . ?
C13 C10 C11 C12 0.0 . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C13 C14 C15 C12 0.0 . . . . ?
C14 C15 C12 C11 0.0 . . . . ?
C15 C16 C15 C14 125.0(3) 10 . . . ?
C15 C16 C15 C12 -53.9(5) 10 . . . ?
C15 C16 C15 C14A 65.5(7) 10 . . . ?
C15 C16 C15 C12A -118.6(5) 10 . . . ?
C15 C12 C11 C10 0.0 . . . . ?
C11 C10 C13 C14 0.0 . . . . ?
C7 N2 C5 C6 2.1(7) . . . . ?
C8 C9 C10 C13 -9.6(5) . . . . ?
C8 C9 C10 C11 170.6(4) . . . . ?
C8 C9 C6 C5 6.0(7) . . . . ?
C13A C10 C11A C12A 13.1(9) . . . . ?
C5 N2 C7 C8 -0.5(7) . . . . ?
C6 C9 C10 C13 177.4(4) . . . . ?
C6 C9 C10 C11 -2.3(4) . . . . ?
C6 C9 C8 C7 -4.7(7) . . . . ?
C11A C10 C13A C14A -14.8(9) . . . . ?
C14A C15 C12A C11A -7.4(8) . . . . ?
C12A C15 C14A C13A 6.5(9) . . . . ?

_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 -0.623 -0.392 -0.887 5260.6 2306.1 '28 H2O,24 C5H11NO,4 C2H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230519o_0m
_database_code_depnum_ccdc_archive 'CCDC 2325162'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C51 H32 Fe2 N10 O, 7[H2O], 6[C5H11NO], 1[C2H6O]'
_chemical_formula_sum            'C83 H118 Fe2 N16 O15'
_chemical_formula_weight         1691.63
_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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   20.623(2)
_cell_length_b                   29.230(3)
_cell_length_c                   17.010(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10254(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.0984 after correction.
The Ratio of minimum to maximum transmission is 0.6017.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48274
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         1.837
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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                3894
_reflns_number_total             4954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1184
_refine_ls_restrained_S_all      1.053
_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)+(0.0933P)²+59.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C5A \\sim C6A \\sim C8A \\sim C7A \\sim C5 \\sim C6 \\sim C8 \\sim C7: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C12A \\sim C11A \\sim C12 \\sim C11 \\sim C13A \\sim C14A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O1 \\sim N6 \\sim N3 \\sim C2 \\sim N4 \\sim C3 \\sim N5 \\sim C4: within 8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 8A
C11A \\sim C12A \\sim C13 \\sim C14 \\sim C12 \\sim C11 \\sim C14A \\sim C13A
\\sim C15 \\sim C16 \\sim C10: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 5A
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim
Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Others
 Fixed Sof: C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5) C7(0.5) H7(0.5) C13A(0.5)
 H13A(0.5) C11(0.5) H11(0.5) C6A(0.5) H6A(0.5) C8(0.5) H8(0.5) C14A(0.5)
 H14A(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C11A(0.5) H11A(0.5) C12A(0.5)
 H12A(0.5) C14(0.5) H14(0.5) C5A(0.5) H5A(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5)
 C3(0.25) C4(0.25) N6(0.25) N5(0.25) O1(0.25) N4(0.25) C2(0.25) N3(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C7(H7), C13A(H13A), C11(H11), C6A(H6A), C8(H8),
 C14A(H14A), C12(H12), C13(H13), C11A(H11A), C12A(H12A), C14(H14), C5A(H5A),
 C5(H5), C6(H6)
;
_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 0.250000 0.250000 0.500000 0.0242(3) Uani 1 4 d S T P A .
Fe2 Fe 0.000000 0.23233(6) 0.500000 0.0573(5) Uani 1 4 d S T P . .
N2 N 0.23923(19) 0.30184(13) 0.5928(2) 0.0436(9) Uani 1 1 d . . . . .
N1 N 0.1484(3) 0.23996(18) 0.500000 0.0431(14) Uani 1 2 d S T P . .
C1 C 0.0932(4) 0.2369(2) 0.500000 0.0452(16) Uani 1 2 d S T P A .
C16 C 0.2174(5) 0.4775(2) 1.000000 0.0650(15) Uani 1 2 d S TU P . .
C10 C 0.2241(3) 0.39241(17) 0.7919(3) 0.0667(13) Uani 1 1 d . U . . .
C9 C 0.2287(3) 0.36232(17) 0.7228(3) 0.0560(14) Uani 1 1 d . . . . .
C15 C 0.2179(3) 0.44933(16) 0.9255(3) 0.0638(12) Uani 1 1 d . U . . .
C7A C 0.1866(6) 0.3270(4) 0.6088(7) 0.057(3) Uani 0.5 1 d . U P A 2
H7A H 0.151884 0.324489 0.574117 0.068 Uiso 0.5 1 calc R U P A 2
C8A C 0.1789(6) 0.3560(4) 0.6712(7) 0.060(3) Uani 0.5 1 d . U P A 2
H8A H 0.139876 0.371409 0.678464 0.073 Uiso 0.5 1 calc R U P A 2
C7 C 0.2789(7) 0.3349(4) 0.6046(7) 0.070(3) Uani 0.5 1 d . U P A 1
H7 H 0.312259 0.338104 0.568194 0.084 Uiso 0.5 1 calc R U P A 1
C13A C 0.1760(7) 0.4236(4) 0.8035(6) 0.0712(17) Uani 0.5 1 d . U P B 2
H13A H 0.144317 0.426785 0.765004 0.085 Uiso 0.5 1 calc R U P B 2
C11 C 0.1738(7) 0.3915(4) 0.8419(6) 0.0736(18) Uani 0.5 1 d . U P B 1
H11 H 0.138832 0.372389 0.831434 0.088 Uiso 0.5 1 calc R U P B 1
C6A C 0.2838(7) 0.3367(5) 0.7116(8) 0.087(4) Uani 0.5 1 d . U P A 2
H6A H 0.318147 0.339133 0.746784 0.104 Uiso 0.5 1 calc R U P A 2
C8 C 0.2777(7) 0.3661(5) 0.6649(8) 0.087(4) Uani 0.5 1 d . U P A 1
H8 H 0.308456 0.389286 0.667610 0.104 Uiso 0.5 1 calc R U P A 1
C14A C 0.1721(7) 0.4500(4) 0.8681(6) 0.0715(17) Uani 0.5 1 d . U P B 2
H14A H 0.136769 0.469488 0.873644 0.086 Uiso 0.5 1 calc R U P B 2
C12 C 0.1728(7) 0.4183(4) 0.9083(6) 0.0722(17) Uani 0.5 1 d . U P B 1
H12 H 0.138642 0.414475 0.943326 0.087 Uiso 0.5 1 calc R U P B 1
C13 C 0.2721(7) 0.4259(4) 0.8045(6) 0.0744(18) Uani 0.5 1 d . U P B 1
H13 H 0.305179 0.429741 0.768022 0.089 Uiso 0.5 1 calc R U P B 1
C11A C 0.2676(7) 0.3866(4) 0.8563(6) 0.0780(18) Uani 0.5 1 d . U P B 2
H11A H 0.299376 0.364035 0.854411 0.094 Uiso 0.5 1 calc R U P B 2
C12A C 0.2623(7) 0.4147(4) 0.9217(6) 0.0767(18) Uani 0.5 1 d . U P B 2
H12A H 0.289768 0.409834 0.964199 0.092 Uiso 0.5 1 calc R U P B 2
C14 C 0.2702(7) 0.4536(4) 0.8723(6) 0.0736(18) Uani 0.5 1 d . U P B 1
H14 H 0.303155 0.474508 0.881923 0.088 Uiso 0.5 1 calc R U P B 1
C5A C 0.2883(6) 0.3069(5) 0.6474(7) 0.070(3) Uani 0.5 1 d . U P A 2
H5A H 0.325993 0.289719 0.641190 0.084 Uiso 0.5 1 calc R U P A 2
C5 C 0.1914(7) 0.2997(5) 0.6411(9) 0.081(4) Uani 0.5 1 d . U P A 1
H5 H 0.159399 0.277930 0.632139 0.097 Uiso 0.5 1 calc R U P A 1
C6 C 0.1849(8) 0.3284(5) 0.7067(9) 0.086(4) Uani 0.5 1 d . U P A 1
H6 H 0.149826 0.324291 0.740305 0.104 Uiso 0.5 1 calc R U P A 1
C3 C 0.000000 0.2879(8) 0.5513(13) 0.093(3) Uani 0.5 2 d S TU P C 3
C4 C 0.000000 0.2066(8) 0.5984(15) 0.094(3) Uani 0.5 2 d S TU P C 2
N6 N 0.000000 0.1826(7) 0.4507(11) 0.097(3) Uani 0.5 2 d S TU P C 1
N5 N 0.000000 0.1860(7) 0.6573(13) 0.116(4) Uani 0.5 2 d S TU P C 2
O1 O 0.000000 0.1459(6) 0.4188(11) 0.128(4) Uani 0.5 2 d S TU P C 1
N4 N 0.000000 0.3234(7) 0.5827(13) 0.113(4) Uani 0.5 2 d S TU P C 3
C2 C 0.000000 0.2635(8) 0.4001(15) 0.095(3) Uani 0.5 2 d S TU P C 4
N3 N 0.000000 0.2849(7) 0.3426(12) 0.110(4) Uani 0.5 2 d S TU P C 4


_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 N2 2.200(4) . ?
Fe1 N2 2.200(4) 10_556 ?
Fe1 N2 2.200(4) 6 ?
Fe1 N2 2.200(4) 13_556 ?
Fe1 N1 2.115(5) . ?
Fe1 N1 2.115(5) 13_556 ?
Fe2 C1 1.926(8) 3_556 ?
Fe2 C1 1.926(8) . ?
Fe2 C3 1.84(2) 3_556 ?
Fe2 C3 1.84(2) 10_556 ?
Fe2 C3 1.84(2) . ?
Fe2 C4 1.84(2) . ?
Fe2 C4 1.84(2) 10_556 ?
Fe2 N6 1.678(19) 3_556 ?
Fe2 N6 1.678(19) 10_556 ?
Fe2 N6 1.678(19) . ?
Fe2 C2 1.93(2) . ?
Fe2 C2 1.93(2) 10_556 ?
N2 C7A 1.339(12) . ?
N2 C7 1.282(12) . ?
N2 C5A 1.381(13) . ?
N2 C5 1.285(15) . ?
N1 C1 1.143(9) . ?
C16 C16 1.314(14) 11_565 ?
C16 C15 1.512(6) 10_557 ?
C16 C15 1.512(6) . ?
C10 C9 1.471(7) . ?
C10 C13A 1.361(13) . ?
C10 C11 1.342(14) . ?
C10 C13 1.409(13) . ?
C10 C11A 1.426(13) . ?
C9 C8A 1.363(12) . ?
C9 C6A 1.374(15) . ?
C9 C8 1.415(14) . ?
C9 C6 1.368(15) . ?
C15 C14A 1.357(13) . ?
C15 C12 1.331(13) . ?
C15 C12A 1.367(13) . ?
C15 C14 1.414(14) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.369(15) . ?
C8A H8A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.373(15) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.345(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(14) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.401(16) . ?
C8 H8 0.9300 . ?
C14A H14A 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.408(14) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.388(14) . ?
C12A H12A 0.9300 . ?
C14 H14 0.9300 . ?
C5A H5A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.403(17) . ?
C6 H6 0.9300 . ?
C3 N4 1.17(3) . ?
C4 N5 1.17(3) . ?
N6 O1 1.20(2) . ?
C2 N3 1.16(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 180.0 . 13_556 ?
N2 Fe1 N2 91.7(2) 13_556 6 ?
N2 Fe1 N2 91.7(2) . 10_556 ?
N2 Fe1 N2 88.3(2) 13_556 10_556 ?
N2 Fe1 N2 180.0 6 10_556 ?
N2 Fe1 N2 88.3(2) . 6 ?
N1 Fe1 N2 90.26(14) 13_556 10_556 ?
N1 Fe1 N2 90.26(14) 13_556 . ?
N1 Fe1 N2 90.26(14) . 6 ?
N1 Fe1 N2 90.26(14) . 13_556 ?
N1 Fe1 N2 89.74(14) . 10_556 ?
N1 Fe1 N2 89.74(14) 13_556 13_556 ?
N1 Fe1 N2 89.74(14) 13_556 6 ?
N1 Fe1 N2 89.74(14) . . ?
N1 Fe1 N1 180.0 . 13_556 ?
C1 Fe2 C1 172.0(4) 3_556 . ?
C1 Fe2 C2 88.12(10) 3_556 . ?
C1 Fe2 C2 88.12(10) 3_556 10_556 ?
C1 Fe2 C2 88.12(10) . 10_556 ?
C1 Fe2 C2 88.12(10) . . ?
C3 Fe2 C1 86.50(18) . . ?
C3 Fe2 C1 86.50(18) 10_556 . ?
C3 Fe2 C1 86.50(18) 3_556 . ?
C3 Fe2 C2 90.0(12) 10_556 10_556 ?
C3 Fe2 C2 33.5(8) . 10_556 ?
C3 Fe2 C2 90.0(12) 3_556 10_556 ?
C4 Fe2 C1 91.63(10) . . ?
C4 Fe2 C1 91.63(10) 10_556 . ?
C4 Fe2 C2 52.4(10) . 10_556 ?
C4 Fe2 C2 176.0(11) 10_556 10_556 ?
N6 Fe2 C1 93.45(17) 10_556 . ?
N6 Fe2 C1 93.45(17) 10_556 3_556 ?
N6 Fe2 C1 93.45(17) 3_556 . ?
N6 Fe2 C1 93.45(17) 3_556 3_556 ?
N6 Fe2 C1 93.45(17) . 3_556 ?
N6 Fe2 C1 93.45(17) . . ?
N6 Fe2 C3 178.3(10) 10_556 3_556 ?
N6 Fe2 C3 178.3(10) 3_556 3_556 ?
N6 Fe2 C3 178.3(10) 3_556 10_556 ?
N6 Fe2 C3 121.7(10) . 10_556 ?
N6 Fe2 C3 121.7(10) . 3_556 ?
N6 Fe2 C3 178.3(10) 10_556 10_556 ?
N6 Fe2 C4 35.8(8) . 10_556 ?
N6 Fe2 C4 95.8(12) 3_556 10_556 ?
N6 Fe2 C4 95.8(12) 10_556 10_556 ?
N6 Fe2 N6 0.0(13) 3_556 10_556 ?
N6 Fe2 N6 60.0(13) . 10_556 ?
N6 Fe2 N6 60.0(13) . 3_556 ?
N6 Fe2 C2 88.3(10) 10_556 10_556 ?
N6 Fe2 C2 148.2(10) . 10_556 ?
N6 Fe2 C2 88.3(10) 3_556 10_556 ?
C2 Fe2 C2 123.5(15) . 10_556 ?
C7A N2 Fe1 127.3(5) . . ?
C7A N2 C5A 113.6(7) . . ?
C7 N2 Fe1 124.5(5) . . ?
C7 N2 C5 115.2(8) . . ?
C5A N2 Fe1 118.8(5) . . ?
C5 N2 Fe1 120.2(6) . . ?
C1 N1 Fe1 176.5(5) . . ?
N1 C1 Fe2 179.5(6) . . ?
C16 C16 C15 123.0(3) 11_565 . ?
C16 C16 C15 123.0(3) 11_565 10_557 ?
C15 C16 C15 113.9(6) . 10_557 ?
C13A C10 C9 124.3(7) . . ?
C13A C10 C11A 115.2(8) . . ?
C11 C10 C9 123.1(7) . . ?
C11 C10 C13 117.3(8) . . ?
C13 C10 C9 119.5(7) . . ?
C11A C10 C9 120.1(7) . . ?
C8A C9 C10 123.1(6) . . ?
C8A C9 C6A 117.4(7) . . ?
C6A C9 C10 119.4(7) . . ?
C8 C9 C10 123.8(7) . . ?
C6 C9 C10 123.3(8) . . ?
C6 C9 C8 112.9(8) . . ?
C14A C15 C16 126.2(7) . . ?
C14A C15 C12A 116.3(8) . . ?
C12 C15 C16 123.5(7) . . ?
C12 C15 C14 116.8(8) . . ?
C12A C15 C16 116.6(7) . . ?
C14 C15 C16 119.6(7) . . ?
N2 C7A H7A 116.9 . . ?
N2 C7A C8A 126.3(10) . . ?
C8A C7A H7A 116.9 . . ?
C9 C8A C7A 119.7(10) . . ?
C9 C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
N2 C7 H7 116.4 . . ?
N2 C7 C8 127.3(10) . . ?
C8 C7 H7 116.4 . . ?
C10 C13A H13A 118.4 . . ?
C14A C13A C10 123.1(11) . . ?
C14A C13A H13A 118.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(12) . . ?
C12 C11 H11 119.3 . . ?
C9 C6A H6A 119.9 . . ?
C9 C6A C5A 120.2(11) . . ?
C5A C6A H6A 119.9 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(10) . . ?
C7 C8 H8 120.6 . . ?
C15 C14A H14A 118.7 . . ?
C13A C14A C15 122.5(12) . . ?
C13A C14A H14A 118.7 . . ?
C15 C12 C11 124.0(12) . . ?
C15 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C10 C13 H13 119.8 . . ?
C14 C13 C10 120.3(11) . . ?
C14 C13 H13 119.8 . . ?
C10 C11A H11A 120.2 . . ?
C12A C11A C10 119.7(11) . . ?
C12A C11A H11A 120.2 . . ?
C15 C12A C11A 122.0(11) . . ?
C15 C12A H12A 119.0 . . ?
C11A C12A H12A 119.0 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(11) . . ?
C13 C14 H14 120.2 . . ?
N2 C5A C6A 122.7(11) . . ?
N2 C5A H5A 118.6 . . ?
C6A C5A H5A 118.6 . . ?
N2 C5 H5 118.2 . . ?
N2 C5 C6 123.6(12) . . ?
C6 C5 H5 118.2 . . ?
C9 C6 C5 122.0(12) . . ?
C9 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N4 C3 Fe2 179(2) . . ?
N5 C4 Fe2 173(2) . . ?
O1 N6 Fe2 176.9(19) . . ?
N3 C2 Fe2 176(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C7A C8A 173.6(10) . . . . ?
Fe1 N2 C7 C8 -174.5(13) . . . . ?
Fe1 N2 C5A C6A -175.4(12) . . . . ?
Fe1 N2 C5 C6 173.0(13) . . . . ?
N2 C7A C8A C9 2(2) . . . . ?
N2 C7 C8 C9 1(3) . . . . ?
N2 C5 C6 C9 2(3) . . . . ?
C16 C16 C15 C14A -60.1(9) 11_565 . . . ?
C16 C16 C15 C12 -123.0(7) 11_565 . . . ?
C16 C16 C15 C12A 131.5(7) 11_565 . . . ?
C16 C16 C15 C14 60.7(8) 11_565 . . . ?
C16 C15 C14A C13A -179.7(9) . . . . ?
C16 C15 C12 C11 -178.0(10) . . . . ?
C16 C15 C12A C11A -179.7(10) . . . . ?
C16 C15 C14 C13 177.2(9) . . . . ?
C10 C9 C8A C7A -179.2(10) . . . . ?
C10 C9 C6A C5A 178.2(11) . . . . ?
C10 C9 C8 C7 177.3(12) . . . . ?
C10 C9 C6 C5 -178.7(13) . . . . ?
C10 C13A C14A C15 3.3(18) . . . . ?
C10 C11 C12 C15 5.4(18) . . . . ?
C10 C13 C14 C15 -3.4(16) . . . . ?
C10 C11A C12A C15 -2.5(18) . . . . ?
C9 C10 C13A C14A 178.5(9) . . . . ?
C9 C10 C11 C12 176.2(9) . . . . ?
C9 C10 C13 C14 -177.0(9) . . . . ?
C9 C10 C11A C12A -179.1(9) . . . . ?
C9 C6A C5A N2 0(2) . . . . ?
C15 C16 C15 C14A 120.6(9) 10_557 . . . ?
C15 C16 C15 C12 57.7(12) 10_557 . . . ?
C15 C16 C15 C12A -47.8(12) 10_557 . . . ?
C15 C16 C15 C14 -118.5(8) 10_557 . . . ?
C7A N2 C5A C6A -2.0(18) . . . . ?
C8A C9 C6A C5A 3(2) . . . . ?
C7 N2 C5 C6 -6(2) . . . . ?
C13A C10 C9 C8A -13.6(13) . . . . ?
C13A C10 C9 C6A 171.0(11) . . . . ?
C13A C10 C11A C12A -5.5(15) . . . . ?
C11 C10 C9 C8 172.9(12) . . . . ?
C11 C10 C9 C6 -5.3(14) . . . . ?
C11 C10 C13 C14 6.9(15) . . . . ?
C6A C9 C8A C7A -3.7(18) . . . . ?
C8 C9 C6 C5 3(2) . . . . ?
C14A C15 C12A C11A 10.7(16) . . . . ?
C12 C15 C14 C13 0.8(14) . . . . ?
C13 C10 C9 C8 -3.0(13) . . . . ?
C13 C10 C9 C6 178.8(12) . . . . ?
C13 C10 C11 C12 -7.8(15) . . . . ?
C11A C10 C9 C8A 159.4(10) . . . . ?
C11A C10 C9 C6A -16.0(13) . . . . ?
C11A C10 C13A C14A 5.2(16) . . . . ?
C12A C15 C14A C13A -11.3(16) . . . . ?
C14 C15 C12 C11 -1.6(16) . . . . ?
C5A N2 C7A C8A 0.8(18) . . . . ?
C5 N2 C7 C8 4(2) . . . . ?
C6 C9 C8 C7 -4(2) . . . . ?

_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 -0.204 -0.162 -0.561 6017.9 2272.6 '28 H2O,24 C5H11NO,4 C2H6O'

_olex2_submission_special_instructions 'No special instructions were received'
