# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2249182'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yet Sen University
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_b                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.63 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             2023-03-16
_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, I, 2[H2O], 7[C2H2Cl4]'
_chemical_formula_sum            'C62 H50 Au Cl28 Fe I N6 O2'
_chemical_formula_weight         2283.39
_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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0549(7)
_cell_length_b                   14.5520(10)
_cell_length_c                   16.5361(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2419.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.4295.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.205
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36892
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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                3253
_reflns_number_total             3383
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.518
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.188
_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)+(0.1087P)²+1.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C7 \\sim C6 \\sim C5 \\sim C8: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
3. Others
 Fixed Sof: C2(0.5) H2(0.5) C9(0.5) H9(0.5) C7(0.5) H7(0.5) C3(0.5) H3(0.5)
 C8(0.5) H8(0.5) C6(0.5) H6(0.5) I1(0.0625) C13(0.5) H13(0.5) C12(0.5) H12(0.5)
 I2(0.0625)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C7(H7), C3(H3), C8(H8), C6(H6), C13(H13), C12(H12)
;
_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 0.000000 0.000000 0.500000 0.02758(15) Uani 1 8 d S T P . .
Fe1 Fe 0.500000 0.000000 0.500000 0.0107(2) Uani 1 8 d S T P A .
N1 N 0.3104(6) 0.000000 0.500000 0.0164(9) Uani 1 4 d S T P . .
N2 N 0.500000 0.0964(2) 0.5864(2) 0.0170(6) Uani 1 2 d S T P . .
C1 C 0.1954(7) 0.000000 0.500000 0.0203(11) Uani 1 4 d S T P . .
C10 C 0.500000 0.3986(3) 0.9237(3) 0.0459(15) Uani 1 2 d S TU P . .
C4 C 0.500000 0.2231(3) 0.7153(3) 0.0313(11) Uani 1 2 d S T P . .
C5 C 0.500000 0.2868(4) 0.7854(3) 0.0385(12) Uani 1 2 d S TU P A .
C11 C 0.500000 0.4547(4) 1.000000 0.049(3) Uani 1 4 d S T P . .
C2 C 0.4121(7) 0.1654(4) 0.5891(4) 0.0268(13) Uani 0.5 1 d . . P A -2
H2 H 0.350438 0.171305 0.545914 0.032 Uiso 0.5 1 calc R U P A -2
C9 C 0.611(2) 0.3863(10) 0.8775(9) 0.058(3) Uani 0.5 1 d . U P A -1
H9 H 0.690972 0.415662 0.893348 0.070 Uiso 0.5 1 calc R U P A -1
C7 C 0.3752(18) 0.3614(8) 0.8962(7) 0.047(2) Uani 0.5 1 d . U P A -1
H7 H 0.295258 0.374084 0.924667 0.056 Uiso 0.5 1 calc R U P A -1
C3 C 0.4061(9) 0.2289(5) 0.6517(5) 0.0378(18) Uani 0.5 1 d . . P A -2
H3 H 0.340018 0.275555 0.651895 0.045 Uiso 0.5 1 calc R U P A -2
C8 C 0.611(2) 0.3331(10) 0.8092(9) 0.056(3) Uani 0.5 1 d . U P A -1
H8 H 0.689657 0.328523 0.777813 0.068 Uiso 0.5 1 calc R U P A -1
C6 C 0.3735(17) 0.3055(8) 0.8256(8) 0.044(2) Uani 0.5 1 d . U P A -1
H6 H 0.292498 0.281019 0.805277 0.052 Uiso 0.5 1 calc R U P A -1
I1 I 0.000000 0.500000 1.000000 0.1045(11) Uani 0.5 8 d S T P B 1
C13 C 0.4084(7) 0.0917(5) 0.6469(4) 0.0258(13) Uani 0.5 1 d . . P A -1
H13 H 0.342431 0.044988 0.645120 0.031 Uiso 0.5 1 calc R U P A -1
C12 C 0.4087(8) 0.1538(5) 0.7117(4) 0.0313(15) Uani 0.5 1 d . . P A -1
H12 H 0.344651 0.147589 0.753544 0.038 Uiso 0.5 1 calc R U P A -1
I2 I 0.000000 0.3506(5) 0.7881(4) 0.0896(16) Uani 0.125 2 d S T P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.964(7) . ?
Au1 C1 1.964(7) 5_556 ?
Fe1 N1 1.906(6) 5_656 ?
Fe1 N1 1.906(6) . ?
Fe1 N2 2.002(3) . ?
Fe1 N2 2.002(3) 5_656 ?
Fe1 N2 2.002(3) 6_556 ?
Fe1 N2 2.002(3) 2_655 ?
N1 C1 1.157(11) . ?
N2 C2 1.339(7) . ?
N2 C13 1.361(6) . ?
C10 C11 1.502(6) . ?
C10 C9 1.36(2) . ?
C10 C7 1.440(17) . ?
C4 C5 1.485(6) . ?
C4 C3 1.415(9) . ?
C4 C12 1.365(8) . ?
C5 C8 1.360(18) . ?
C5 C6 1.461(16) . ?
C11 C11 1.318(13) 5_667 ?
C2 H2 0.9500 . ?
C2 C3 1.389(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.423(16) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.402(9) . ?
C12 H12 0.9500 . ?

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_556 ?
N1 Fe1 N1 180.0 5_656 . ?
N1 Fe1 N2 90.000(1) 5_656 6_556 ?
N1 Fe1 N2 90.0 5_656 2_655 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.000(1) . 2_655 ?
N1 Fe1 N2 90.0 5_656 5_656 ?
N1 Fe1 N2 90.0 . 6_556 ?
N1 Fe1 N2 90.000(1) . 5_656 ?
N1 Fe1 N2 90.0 . . ?
N2 Fe1 N2 88.97(19) 5_656 6_556 ?
N2 Fe1 N2 88.97(19) . 2_655 ?
N2 Fe1 N2 180.0 . 5_656 ?
N2 Fe1 N2 91.03(19) . 6_556 ?
N2 Fe1 N2 91.03(19) 5_656 2_655 ?
N2 Fe1 N2 180.0 6_556 2_655 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 123.4(3) . . ?
C13 N2 Fe1 119.3(3) . . ?
N1 C1 Au1 180.0 . . ?
C9 C10 C11 122.8(7) . . ?
C9 C10 C7 119.0(7) . . ?
C7 C10 C11 118.0(6) . . ?
C3 C4 C5 122.8(4) . . ?
C12 C4 C5 119.7(4) . . ?
C8 C5 C4 122.4(7) . . ?
C8 C5 C6 119.3(7) . . ?
C6 C5 C4 118.1(6) . . ?
C10 C11 C10 114.2(6) 6_557 . ?
C11 C11 C10 122.9(3) 5_667 6_557 ?
C11 C11 C10 122.9(3) 5_667 . ?
N2 C2 H2 118.2 . . ?
N2 C2 C3 123.6(6) . . ?
C3 C2 H2 118.2 . . ?
C10 C9 H9 118.7 . . ?
C10 C9 C8 122.5(15) . . ?
C8 C9 H9 118.7 . . ?
C10 C7 H7 120.5 . . ?
C6 C7 C10 119.0(12) . . ?
C6 C7 H7 120.5 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C5 C8 C9 121.2(15) . . ?
C5 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(12) . . ?
C7 C6 H6 121.0 . . ?
N2 C13 H13 119.1 . . ?
N2 C13 C12 121.8(6) . . ?
C12 C13 H13 119.1 . . ?
C4 C12 C13 120.7(6) . . ?
C4 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?

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 C2 C3 175.6(6) . . . . ?
Fe1 N2 C13 C12 175.9(6) . . . . ?
N2 C2 C3 C4 2.1(12) . . . . ?
N2 C13 C12 C4 1.5(11) . . . . ?
C10 C9 C8 C5 -2(2) . . . . ?
C10 C7 C6 C5 1.3(15) . . . . ?
C4 C5 C8 C9 -175.2(10) . . . . ?
C4 C5 C6 C7 175.7(8) . . . . ?
C5 C4 C3 C2 -178.9(6) . . . . ?
C5 C4 C12 C13 -178.7(6) . . . . ?
C11 C10 C9 C8 178.3(10) . . . . ?
C11 C10 C7 C6 -177.9(8) . . . . ?
C9 C10 C11 C10 -103.4(8) . . . 6_557 ?
C9 C10 C11 C11 76.6(8) . . . 5_667 ?
C9 C10 C7 C6 6.0(16) . . . . ?
C7 C10 C11 C10 80.7(7) . . . 6_557 ?
C7 C10 C11 C11 -99.3(7) . . . 5_667 ?
C7 C10 C9 C8 -5.8(19) . . . . ?
C8 C5 C6 C7 -9.2(16) . . . . ?
C6 C5 C8 C9 10.0(19) . . . . ?
C12 C4 C5 C8 154.9(9) . . . . ?
C12 C4 C5 C6 -30.2(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 -0.035 -0.890 -0.898 1317.3 254.2 '2 H2O,7 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_320k
_database_code_depnum_ccdc_archive 'CCDC 2249191'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yet Sen University
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_320k                
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Au1 Check
RESPONSE: Low U(eq) I1 and I2 are highly disordered and vibrating violently 
at test temperture (320 K).
;
_vrf_PLAT971_320k                
;
PROBLEM: Check Calcd Resid. Dens. 0.76Ang From Au1 3.64 eA-3
	Check Calcd Resid. Dens. 0.62Ang From Au1 2.97 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_PLAT342_320k                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0204 Ang.
RESPONSE: Light atoms vibrate violently at test temperture (320 K).
;
_vrf_PLAT973_320k                
;
PROBLEM: Check Calcd Positive Resid. Density on Fe1 2.34 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             2023-03-16
_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 I2 N6, 1[I3], 7[C2H2Cl4]'
_chemical_formula_sum            'C62 H46 Au Cl28 Fe I5 N6'
_chemical_formula_weight         2754.96
_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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4944(9)
_cell_length_b                   14.6760(13)
_cell_length_c                   17.0345(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2623.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    320.0
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.6450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.279
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_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            23389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      320.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                2923
_reflns_number_total             3085
_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         3.753
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.1028
_refine_ls_restrained_S_all      1.182
_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)+(0.1911P)²+13.4492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2803
_refine_ls_wR_factor_ref         0.2843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Au1-I1 \\sim Au1-I2
 with sigma of 0.02
3. Rigid bond restraints
 I1, Au1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(I1) \\sim Ueq, Uanis(I2) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
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(C8) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: I2(0.08333) I1(0.16667) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C9(0.5)
 H9(0.5) C8(0.5) H8(0.5)
 Fixed Y: I2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C6(H6), C9(H9), C8(H8)
;
_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 1.000000 0.500000 0.500000 0.0414(4) Uani 1 8 d DS TU P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0198(5) Uani 1 8 d S T P . .
N1 N 0.7042(12) 0.500000 0.500000 0.033(2) Uani 1 4 d S T P . .
N2 N 0.500000 0.6065(7) 0.5932(5) 0.042(2) Uani 1 2 d S T P . .
C1 C 0.8143(13) 0.500000 0.500000 0.034(3) Uani 1 4 d S T P . .
C10 C 0.500000 0.8987(8) 0.9263(7) 0.060(3) Uani 1 2 d S TU P . .
C4 C 0.500000 0.7269(8) 0.7221(7) 0.052(3) Uani 1 2 d S TU P . .
I2 I 1.000000 0.500000 0.3439(8) 0.328(15) Uani 0.3333 4 d DS TU P . .
C2 C 0.6005(15) 0.6421(12) 0.6206(10) 0.103(4) Uani 1 1 d . U . . .
H2 H 0.677886 0.627673 0.597016 0.124 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.7893(9) 0.7917(7) 0.058(3) Uani 1 2 d S TU P . .
I1 I 1.000000 0.6771(7) 0.4574(11) 0.263(9) Uani 0.3333 2 d DS TU P . .
C11 C 0.500000 0.9562(12) 1.000000 0.055(4) Uani 1 4 d S TU P A .
C3 C 0.601(2) 0.7017(14) 0.6842(12) 0.123(6) Uani 1 1 d . U . . .
H3 H 0.679285 0.724844 0.700578 0.148 Uiso 1 1 calc R U . A .
C7 C 0.599(3) 0.9052(16) 0.8707(14) 0.076(6) Uani 0.5 1 d . U P A -1
H7 H 0.665503 0.946415 0.877257 0.091 Uiso 0.5 1 calc R U P A -1
C6 C 0.594(3) 0.8479(17) 0.8058(13) 0.073(6) Uani 0.5 1 d . U P A -1
H6 H 0.660824 0.850775 0.769881 0.088 Uiso 0.5 1 calc R U P A -1
C9 C 0.402(3) 0.837(2) 0.9139(18) 0.092(8) Uani 0.5 1 d . U P A -1
H9 H 0.336200 0.831029 0.950193 0.110 Uiso 0.5 1 calc R U P A -1
C8 C 0.404(3) 0.785(2) 0.8446(17) 0.091(7) Uani 0.5 1 d . U P A -1
H8 H 0.336204 0.745841 0.834677 0.109 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 1.949(14) 5_766 ?
Au1 C1 1.949(14) . ?
Au1 I2 2.658(14) 5_766 ?
Au1 I2 2.658(14) . ?
Au1 I1 2.699(11) 5_766 ?
Au1 I1 2.699(11) . ?
Au1 I1 2.699(11) 2_765 ?
Au1 I1 2.699(11) 6_556 ?
Fe1 N1 2.143(13) . ?
Fe1 N1 2.143(13) 5_666 ?
Fe1 N2 2.227(9) . ?
Fe1 N2 2.227(9) 2_665 ?
Fe1 N2 2.227(9) 6_556 ?
Fe1 N2 2.227(9) 5_666 ?
N1 C1 1.15(2) . ?
N2 C2 1.266(16) 8_655 ?
N2 C2 1.266(16) . ?
C10 C11 1.513(16) . ?
C10 C7 1.41(3) . ?
C10 C9 1.38(3) . ?
C4 C5 1.498(16) . ?
C4 C3 1.30(2) 8_655 ?
C4 C3 1.30(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(2) . ?
C5 C6 1.33(3) . ?
C5 C8 1.35(3) . ?
I1 I1 1.45(4) 6_556 ?
C11 C11 1.29(4) 5_677 ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.39(3) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.41(4) . ?
C8 H8 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_766 . ?
C1 Au1 I2 90.000(1) 5_766 . ?
C1 Au1 I2 90.000(1) 5_766 5_766 ?
C1 Au1 I2 90.000(1) . 5_766 ?
C1 Au1 I2 90.000(1) . . ?
C1 Au1 I1 90.000(3) 5_766 . ?
C1 Au1 I1 90.000(1) . 6_556 ?
C1 Au1 I1 90.000(1) . . ?
C1 Au1 I1 90.000(3) . 2_765 ?
C1 Au1 I1 90.000(1) 5_766 2_765 ?
C1 Au1 I1 90.000(3) 5_766 6_556 ?
C1 Au1 I1 90.000(1) 5_766 5_766 ?
C1 Au1 I1 90.000(3) . 5_766 ?
I2 Au1 I2 180.0 5_766 . ?
I2 Au1 I1 105.6(4) 5_766 . ?
I2 Au1 I1 74.4(4) 5_766 6_556 ?
I2 Au1 I1 105.6(4) . 6_556 ?
I2 Au1 I1 74.4(4) . . ?
I2 Au1 I1 74.4(4) 5_766 5_766 ?
I2 Au1 I1 105.6(4) 5_766 2_765 ?
I2 Au1 I1 105.6(4) . 5_766 ?
I2 Au1 I1 74.4(4) . 2_765 ?
I1 Au1 I1 31.2(8) . 6_556 ?
I1 Au1 I1 31.2(8) 2_765 5_766 ?
I1 Au1 I1 148.8(8) . 2_765 ?
I1 Au1 I1 148.8(8) 6_556 5_766 ?
I1 Au1 I1 180.0 6_556 2_765 ?
I1 Au1 I1 180.00(12) . 5_766 ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N2 90.000(1) 5_666 . ?
N1 Fe1 N2 90.000(2) 5_666 5_666 ?
N1 Fe1 N2 90.000(1) . 2_665 ?
N1 Fe1 N2 90.000(1) 5_666 6_556 ?
N1 Fe1 N2 90.000(1) . 5_666 ?
N1 Fe1 N2 90.000(2) . . ?
N1 Fe1 N2 90.000(2) . 6_556 ?
N1 Fe1 N2 90.000(2) 5_666 2_665 ?
N2 Fe1 N2 89.1(5) 5_666 6_556 ?
N2 Fe1 N2 180.0 6_556 2_665 ?
N2 Fe1 N2 89.1(5) . 2_665 ?
N2 Fe1 N2 90.9(5) . 6_556 ?
N2 Fe1 N2 180.0 . 5_666 ?
N2 Fe1 N2 90.9(5) 5_666 2_665 ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 123.5(7) . . ?
C2 N2 Fe1 123.5(7) 8_655 . ?
C2 N2 C2 112.8(14) . 8_655 ?
N1 C1 Au1 180.0 . . ?
C7 C10 C11 121.3(12) . . ?
C9 C10 C11 119.3(14) . . ?
C9 C10 C7 119.4(18) . . ?
C3 C4 C5 124.7(9) 8_655 . ?
C3 C4 C5 124.7(9) . . ?
C3 C4 C3 109.9(17) . 8_655 ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.4(15) . . ?
C3 C2 H2 118.3 . . ?
C6 C5 C4 122.5(12) . . ?
C6 C5 C8 117.6(18) . . ?
C8 C5 C4 119.9(14) . . ?
I1 I1 Au1 74.4(4) 6_556 . ?
C10 C11 C10 112.2(15) . 6_557 ?
C11 C11 C10 123.9(7) 5_677 . ?
C11 C11 C10 123.9(7) 5_677 6_557 ?
C4 C3 C2 124.2(17) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C10 C7 H7 121.1 . . ?
C6 C7 C10 118(2) . . ?
C6 C7 H7 121.1 . . ?
C5 C6 C7 124(2) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C10 C9 H9 121.0 . . ?
C10 C9 C8 118(3) . . ?
C8 C9 H9 121.0 . . ?
C5 C8 C9 123(3) . . ?
C5 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -173.2(16) . . . . ?
N2 C2 C3 C4 0(4) . . . . ?
C10 C7 C6 C5 2(4) . . . . ?
C10 C9 C8 C5 3(5) . . . . ?
C4 C5 C6 C7 -178(2) . . . . ?
C4 C5 C8 C9 176(3) . . . . ?
C2 N2 C2 C3 11(3) 8_655 . . . ?
C5 C4 C3 C2 178.6(18) . . . . ?
C11 C10 C7 C6 178.0(19) . . . . ?
C11 C10 C9 C8 180(2) . . . . ?
C3 C4 C5 C6 23(3) . . . . ?
C3 C4 C5 C6 -146(2) 8_655 . . . ?
C3 C4 C5 C8 -155(2) . . . . ?
C3 C4 C5 C8 36(3) 8_655 . . . ?
C3 C4 C3 C2 -11(4) 8_655 . . . ?
C7 C10 C11 C10 -120.3(15) . . . 6_557 ?
C7 C10 C11 C11 59.7(15) . . . 5_677 ?
C7 C10 C9 C8 -1(4) . . . . ?
C6 C5 C8 C9 -2(4) . . . . ?
C9 C10 C11 C10 58.7(18) . . . 6_557 ?
C9 C10 C11 C11 -121.3(18) . . . 5_677 ?
C9 C10 C7 C6 -1(3) . . . . ?
C8 C5 C6 C7 0(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 510 electrons were 
found in a volume of 1661Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[C2H2Cl4] per Formula Unit 
which account for 574 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 -0.399 0.086 -0.218 1661.0 509.7 '1 I3,7 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_221021i_0m
_database_code_depnum_ccdc_archive 'CCDC 2249190'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yet Sen University
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_221021i_0m          
;
PROBLEM: Check Calcd Resid. Dens. 0.78Ang From Au1 3.51 eA-3
	Check Calcd Resid. Dens. 2.57Ang From I6 3.18 eA-3
	Check Calcd Resid. Dens. 1.79Ang From I6 2.88 eA-3
	Check Calcd Resid. Dens. 0.72Ang From I6 2.69 eA-3
	Check Calcd Resid. Dens. 1.06Ang From I5 2.53 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_PLAT973_221021i_0m          
;
PROBLEM: Check Calcd Positive Resid. Density on Au1 4.36 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_PLAT972_221021i_0m          
;
PROBLEM: Check Calcd Resid. Dens. 0.50Ang From I4 -3.52 eA-3
	Check Calcd Resid. Dens. 0.39Ang From I2 -3.19 eA-3
	Check Calcd Resid. Dens. 0.58Ang From I4 -3.11 eA-3
	Check Calcd Resid. Dens. 0.34Ang From I2 -2.85 eA-3
RESPONSE: The large negative 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             2023-03-16
_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 I2 N6, 0.5(I6), 7[C2H2Cl4]'
_chemical_formula_sum            'C62 H46 Au Cl28 Fe I5 N6'
_chemical_formula_weight         2754.96
_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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'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, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-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                   19.9965(11)
_cell_length_b                   28.2630(17)
_cell_length_c                   33.579(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18977.4(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1093 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.5623.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10448
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44070
_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         28.357
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      102.00
_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                   ?
_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                4593
_reflns_number_total             6286
_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         2.846
_refine_diff_density_min         -3.675
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.098
_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)+(0.1603P)²+1237.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2724
_refine_ls_wR_factor_ref         0.2920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Au1-I1B \\sim Au1-I1 \\sim Au1-I1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
I2 \\sim I3 \\sim I4: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 3A
I1B \\sim I1 \\sim I1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(I1A)=Sof(I1B)=0.25*(1-FVAR(2))
 Sof(I1)=0.5*FVAR(2)
 Fixed Sof: I3(0.1875) I4(0.1875) I2(0.1875) I6(0.125) I5(0.0625)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C12(H12), C3(H3), C8(H8), C9(H9), C6(H6), C7(H7)
;
_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 0.750000 0.250000 0.0214(2) Uani 1 4 d DS T P . .
I3 I 0.000000 0.92404(8) 0.500000 0.0465(5) Uani 0.75 4 d S TU P . .
I1 I 0.500000 0.83966(11) 0.26945(10) 0.0473(16) Uani 0.637(16) 2 d DS TU P A 1
Fe1 Fe 0.250000 0.750000 0.250000 0.0100(4) Uani 1 4 d S T P A .
I4 I 0.000000 1.01612(12) 0.500000 0.0895(10) Uani 0.75 4 d S TU P . .
N2 N 0.2515(3) 0.7991(2) 0.29272(19) 0.0156(13) Uani 1 1 d . U . . .
N1 N 0.3446(5) 0.750000 0.250000 0.0121(16) Uani 1 2 d S TU P . .
C13 C 0.2053(4) 0.8345(3) 0.2942(2) 0.0180(15) Uani 1 1 d . U . . .
H13 H 0.173773 0.837791 0.273254 0.022 Uiso 1 1 calc R U . . .
C1 C 0.4028(6) 0.750000 0.250000 0.017(2) Uani 1 2 d S T P A .
C2 C 0.2956(5) 0.7964(3) 0.3228(2) 0.0236(18) Uani 1 1 d . . . . .
H2 H 0.328034 0.771887 0.321772 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2388(6) 0.9765(4) 0.500000 0.017(2) Uani 1 2 d S TU P . .
C12 C 0.2036(5) 0.8665(3) 0.3269(2) 0.0206(16) Uani 1 1 d . . . . .
H12 H 0.171129 0.891025 0.327249 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2973(5) 0.8264(3) 0.3548(3) 0.0275(19) Uani 1 1 d . . . . .
H3 H 0.330799 0.823137 0.374669 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2462(4) 0.8930(3) 0.3932(3) 0.0224(17) Uani 1 1 d . U . . .
C10 C 0.2419(5) 0.9482(3) 0.4620(3) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.1856(5) 0.9094(4) 0.4093(3) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.145036 0.901420 0.396209 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1824(6) 0.9357(4) 0.4423(3) 0.039(2) Uani 1 1 d . U . . .
H9 H 0.140408 0.945838 0.452329 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3038(6) 0.9060(5) 0.4119(3) 0.047(3) Uani 1 1 d . U . . .
H6 H 0.345738 0.896251 0.401459 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2474(4) 0.8628(3) 0.3576(2) 0.0220(17) Uani 1 1 d . . . . .
C7 C 0.3014(6) 0.9339(4) 0.4469(3) 0.039(2) Uani 1 1 d . U . . .
H7 H 0.341724 0.942742 0.459877 0.047 Uiso 1 1 calc R U . . .
I1A I 0.500000 0.8257(3) 0.2943(4) 0.036(3) Uani 0.182(8) 2 d DS TU P A 2
I2 I 0.000000 0.8325(2) 0.500000 0.191(3) Uani 0.75 4 d S TU P . .
I1B I 0.500000 0.8415(3) 0.2502(6) 0.056(3) Uani 0.182(8) 2 d DS TU P A 3
I6 I 0.500000 0.9690(3) 0.4223(2) 0.0802(19) Uani 0.25 2 d S T P . .
I5 I 0.500000 0.9705(6) 0.500000 0.117(5) Uani 0.25 4 d S T 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
Au1 I1 2.617(3) 21_665 ?
Au1 I1 2.617(3) . ?
Au1 C1 1.943(12) 21_665 ?
Au1 C1 1.943(12) . ?
Au1 I1A 2.607(5) 21_665 ?
Au1 I1A 2.607(5) . ?
Au1 I1B 2.586(9) 21_665 ?
Au1 I1B 2.586(9) . ?
I3 I4 2.602(4) . ?
I3 I4 1.691(4) 17_576 ?
I3 I2 2.586(6) . ?
Fe1 N2 1.997(6) . ?
Fe1 N2 1.997(6) 8_565 ?
Fe1 N2 1.997(6) 14_565 ?
Fe1 N2 1.997(6) 11 ?
Fe1 N1 1.892(10) . ?
Fe1 N1 1.892(10) 14_565 ?
I4 I4 0.911(7) 17_576 ?
N2 C13 1.362(10) . ?
N2 C2 1.343(11) . ?
N1 C1 1.164(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.423(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(11) . ?
C11 C11 1.33(2) 19_575 ?
C11 C10 1.507(10) 18_556 ?
C11 C10 1.507(10) . ?
C12 H12 0.9500 . ?
C12 C4 1.357(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.438(13) . ?
C5 C8 1.406(13) . ?
C5 C6 1.363(15) . ?
C5 C4 1.468(11) . ?
C10 C9 1.406(15) . ?
C10 C7 1.355(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.333(14) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.417(14) . ?
C7 H7 0.9500 . ?
I6 I6 1.750(15) 2_675 ?
I6 I5 3.119(12) 17_676 ?
I6 I5 2.609(8) . ?
I5 I5 1.67(4) 17_676 ?

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
I1 Au1 I1 180.0 21_665 . ?
C1 Au1 I1 90.000(1) 21_665 . ?
C1 Au1 I1 90.000(1) . . ?
C1 Au1 I1 90.0 21_665 21_665 ?
C1 Au1 I1 90.000(1) . 21_665 ?
C1 Au1 C1 180.0 . 21_665 ?
C1 Au1 I1A 90.0 21_665 21_665 ?
C1 Au1 I1A 90.000(1) . . ?
C1 Au1 I1A 90.000(1) . 21_665 ?
C1 Au1 I1A 90.000(1) 21_665 . ?
C1 Au1 I1B 90.000(3) 21_665 . ?
C1 Au1 I1B 90.000(3) . 21_665 ?
C1 Au1 I1B 90.000(1) . . ?
C1 Au1 I1B 90.000(1) 21_665 21_665 ?
I1A Au1 I1A 180.0 21_665 . ?
I1B Au1 I1B 180.0 21_665 . ?
I4 I3 I4 0.0 17_576 . ?
I4 I3 I2 180.0 17_576 . ?
I2 I3 I4 180.0 . . ?
N2 Fe1 N2 178.2(4) 8_565 . ?
N2 Fe1 N2 88.2(4) 8_565 11 ?
N2 Fe1 N2 91.8(4) 8_565 14_565 ?
N2 Fe1 N2 91.8(4) 11 . ?
N2 Fe1 N2 88.2(4) 14_565 . ?
N2 Fe1 N2 178.2(4) 14_565 11 ?
N1 Fe1 N2 89.12(19) . 8_565 ?
N1 Fe1 N2 90.88(19) . 14_565 ?
N1 Fe1 N2 89.12(19) 14_565 14_565 ?
N1 Fe1 N2 90.88(19) 14_565 8_565 ?
N1 Fe1 N2 90.88(19) . 11 ?
N1 Fe1 N2 89.12(19) . . ?
N1 Fe1 N2 89.12(19) 14_565 11 ?
N1 Fe1 N2 90.88(19) 14_565 . ?
N1 Fe1 N1 180.0 14_565 . ?
I3 I4 I3 180.0 17_576 . ?
I4 I4 I3 0.000(1) 17_576 . ?
I4 I4 I3 180.0 17_576 17_576 ?
C13 N2 Fe1 121.8(5) . . ?
C2 N2 Fe1 120.7(5) . . ?
C2 N2 C13 117.3(7) . . ?
C1 N1 Fe1 180.0 . . ?
N2 C13 H13 119.6 . . ?
N2 C13 C12 120.7(7) . . ?
C12 C13 H13 119.6 . . ?
N1 C1 Au1 180.0 . . ?
N2 C2 H2 117.6 . . ?
N2 C2 C3 124.9(8) . . ?
C3 C2 H2 117.6 . . ?
C11 C11 C10 122.1(5) 19_575 . ?
C11 C11 C10 122.1(5) 19_575 18_556 ?
C10 C11 C10 115.6(10) . 18_556 ?
C13 C12 H12 119.3 . . ?
C4 C12 C13 121.5(8) . . ?
C4 C12 H12 119.3 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
C8 C5 C4 121.3(8) . . ?
C6 C5 C8 117.5(9) . . ?
C6 C5 C4 121.2(8) . . ?
C9 C10 C11 119.9(9) . . ?
C7 C10 C11 120.7(9) . . ?
C7 C10 C9 119.4(8) . . ?
C5 C8 H8 118.5 . . ?
C9 C8 C5 122.9(10) . . ?
C9 C8 H8 118.5 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(10) . . ?
C8 C9 H9 120.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(11) . . ?
C7 C6 H6 119.9 . . ?
C12 C4 C3 116.9(8) . . ?
C12 C4 C5 124.2(8) . . ?
C3 C4 C5 118.9(8) . . ?
C10 C7 C6 120.4(10) . . ?
C10 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
I6 I6 I5 56.8(3) 2_675 17_676 ?
I6 I6 I5 89.1(4) 2_675 . ?
I5 I6 I5 32.3(7) . 17_676 ?
I6 I5 I6 34.1(3) . 2_675 ?
I6 I5 I6 178.2(9) 18_556 . ?
I6 I5 I6 147.7(7) 18_556 2_675 ?
I6 I5 I6 34.1(3) 18_556 17_676 ?
I6 I5 I6 147.7(7) . 17_676 ?
I6 I5 I6 113.6(6) 17_676 2_675 ?
I5 I5 I6 56.8(3) 17_676 2_675 ?
I5 I5 I6 90.9(4) 17_676 18_556 ?
I5 I5 I6 56.8(3) 17_676 17_676 ?
I5 I5 I6 90.9(4) 17_676 . ?

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 C13 C12 174.2(6) . . . . ?
Fe1 N2 C2 C3 -175.1(8) . . . . ?
N2 C13 C12 C4 -0.5(13) . . . . ?
N2 C2 C3 C4 2.0(15) . . . . ?
C13 N2 C2 C3 0.2(14) . . . . ?
C13 C12 C4 C3 2.7(13) . . . . ?
C13 C12 C4 C5 -176.6(8) . . . . ?
C2 N2 C13 C12 -1.0(12) . . . . ?
C2 C3 C4 C12 -3.4(14) . . . . ?
C2 C3 C4 C5 176.0(9) . . . . ?
C11 C11 C10 C9 -88.9(9) 19_575 . . . ?
C11 C11 C10 C7 92.1(9) 19_575 . . . ?
C11 C10 C9 C8 -178.0(10) . . . . ?
C11 C10 C7 C6 177.9(10) . . . . ?
C5 C8 C9 C10 0.5(18) . . . . ?
C5 C6 C7 C10 -0.2(19) . . . . ?
C10 C11 C10 C9 96.1(12) 18_556 . . . ?
C10 C11 C10 C7 -82.9(13) 18_556 . . . ?
C8 C5 C6 C7 1.6(18) . . . . ?
C8 C5 C4 C12 34.7(14) . . . . ?
C8 C5 C4 C3 -144.5(10) . . . . ?
C9 C10 C7 C6 -1.1(17) . . . . ?
C6 C5 C8 C9 -1.7(18) . . . . ?
C6 C5 C4 C12 -145.7(11) . . . . ?
C6 C5 C4 C3 35.0(14) . . . . ?
C4 C5 C8 C9 177.9(11) . . . . ?
C4 C5 C6 C7 -178.0(10) . . . . ?
C7 C10 C9 C8 1.0(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 6411 electrons were 
found in a volume of 10719Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[C2H2Cl4] per Formula Unit 
which account for 4592 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 -0.618 -0.537 -0.461 10718.7 6410.7 '56 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_rt
_database_code_depnum_ccdc_archive 'CCDC 2249183'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yet Sen University
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_rt                  
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Au1 Check
RESPONSE: Low U(eq) I1 and I2 are highly disordered and vibrating violently 
at room temperture.
;
_vrf_PLAT971_rt                  
;
PROBLEM: Check Calcd Resid. Dens. 0.70Ang From Au1 3.77 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_PLAT973_rt                  
;
PROBLEM: Check Calcd Positive Resid. Density on Au1 3.94 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             2023-03-16
_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, I, 2[H2O], 7[C2H2Cl4]'
_chemical_formula_sum            'C62 H50 Au Cl28 Fe I N6 O2'
_chemical_formula_weight         2283.39
_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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5117(10)
_cell_length_b                   14.7107(14)
_cell_length_c                   16.9860(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2626.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.5046.
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    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.205
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.890
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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                   ?
_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                3069
_reflns_number_total             3532
_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         3.570
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.089
_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)+(0.1896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2287
_refine_ls_wR_factor_ref         0.2337
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-C2 \\sim N2-C2A
 with sigma of 0.02
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C4-C3 \\sim C4-C3A
 with sigma of 0.02
 N2-C3 \\sim N2-C3A
 with sigma of 0.04
3. Rigid bond restraints
 C5, C8, C9, C10, C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C10 \\sim C9 \\sim C8
\\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C3 \\sim C2 \\sim C2A \\sim C3A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(I1) \\sim Ueq, Uanis(I2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=FVAR(1)
 Fixed Sof: C9(0.5) H9(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C6(0.5) H6(0.5)
 I1(0.0875) I2(0.0375)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C7(H7), C3(H3), C8(H8), C6(H6), C2A(H2A), C3A(H3A)
;
_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 0.000000 0.000000 0.500000 0.0489(3) Uani 1 8 d S T P . .
Fe1 Fe 0.500000 0.000000 0.500000 0.0217(3) Uani 1 8 d S T P A .
N1 N 0.2980(9) 0.000000 0.500000 0.0361(14) Uani 1 4 d S T P . .
N2 N 0.500000 0.1063(4) 0.5940(3) 0.0431(12) Uani 1 2 d DS T P . .
C1 C 0.1863(9) 0.000000 0.500000 0.0352(16) Uani 1 4 d S T P . .
C10 C 0.500000 0.3981(4) 0.9260(4) 0.0657(19) Uani 1 2 d S TU P . .
C4 C 0.500000 0.2259(5) 0.7220(4) 0.0589(18) Uani 1 2 d DS TU P . .
C5 C 0.500000 0.2886(5) 0.7923(4) 0.0659(18) Uani 1 2 d S TU P A .
C11 C 0.500000 0.4555(7) 1.000000 0.066(3) Uani 1 4 d S TU P . .
C2 C 0.4025(15) 0.1593(11) 0.6070(10) 0.070(4) Uani 0.49(2) 1 d D U P A 1
H2 H 0.333218 0.157177 0.572991 0.084 Uiso 0.49(2) 1 calc R U P A 1
C9 C 0.5974(19) 0.4094(9) 0.8695(7) 0.079(3) Uani 0.5 1 d . U P A -1
H9 H 0.660552 0.452938 0.876277 0.095 Uiso 0.5 1 calc R U P A -1
C7 C 0.404(2) 0.3349(10) 0.9164(7) 0.087(3) Uani 0.5 1 d . U P A -1
H7 H 0.342230 0.326896 0.954827 0.105 Uiso 0.5 1 calc R U P A -1
C3 C 0.4003(16) 0.2196(11) 0.6714(10) 0.071(4) Uani 0.49(2) 1 d D U P A 1
H3 H 0.329020 0.255872 0.679442 0.085 Uiso 0.49(2) 1 calc R U P A 1
C8 C 0.5961(19) 0.3523(9) 0.8022(7) 0.079(3) Uani 0.5 1 d . U P A -1
H8 H 0.659842 0.357631 0.764473 0.094 Uiso 0.5 1 calc R U P A -1
C6 C 0.403(2) 0.2821(10) 0.8458(8) 0.087(3) Uani 0.5 1 d . U P A -1
H6 H 0.335609 0.242820 0.836026 0.105 Uiso 0.5 1 calc R U P A -1
I1 I 0.000000 0.000000 0.303(3) 0.58(3) Uani 0.35 4 d S TU P . .
I2 I 0.000000 0.223(7) 0.500000 0.51(5) Uani 0.15 4 d S TU P . .
C2A C 0.4012(15) 0.1095(16) 0.6419(10) 0.086(6) Uani 0.51(2) 1 d D U P A 2
H2A H 0.332282 0.070911 0.633874 0.104 Uiso 0.51(2) 1 calc R U P A 2
C3A C 0.4003(19) 0.1723(18) 0.7059(12) 0.102(7) Uani 0.51(2) 1 d D U P A 2
H3A H 0.328297 0.176052 0.737553 0.122 Uiso 0.51(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.958(10) 5_556 ?
Au1 C1 1.958(10) . ?
Fe1 N1 2.124(9) . ?
Fe1 N1 2.124(9) 5_656 ?
Fe1 N2 2.235(5) 6_556 ?
Fe1 N2 2.235(5) 2_655 ?
Fe1 N2 2.235(5) 5_656 ?
Fe1 N2 2.235(5) . ?
N1 C1 1.174(16) . ?
N2 C2 1.306(11) . ?
N2 C2 1.306(12) 8_655 ?
N2 C2A 1.320(11) . ?
N2 C2A 1.320(11) 8_655 ?
C10 C11 1.514(8) . ?
C10 C9 1.413(17) . ?
C10 C7 1.379(18) . ?
C4 C5 1.510(8) . ?
C4 C3 1.358(13) . ?
C4 C3 1.358(13) 8_655 ?
C4 C3A 1.340(14) 8_655 ?
C4 C3A 1.340(14) . ?
C5 C8 1.388(17) . ?
C5 C6 1.368(18) . ?
C11 C11 1.31(2) 5_667 ?
C2 H2 0.9300 . ?
C2 C3 1.409(12) . ?
C9 H9 0.9300 . ?
C9 C8 1.419(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.430(15) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.427(12) . ?
C3A H3A 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_556 . ?
N1 Fe1 N1 180.0 . 5_656 ?
N1 Fe1 N2 90.000(1) . 2_655 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.000(1) . 5_656 ?
N1 Fe1 N2 90.000(1) 5_656 . ?
N1 Fe1 N2 90.0 . 6_556 ?
N1 Fe1 N2 90.0 5_656 2_655 ?
N1 Fe1 N2 90.000(1) 5_656 6_556 ?
N1 Fe1 N2 90.0 5_656 5_656 ?
N2 Fe1 N2 180.0 6_556 2_655 ?
N2 Fe1 N2 88.8(3) 5_656 6_556 ?
N2 Fe1 N2 91.2(3) 6_556 . ?
N2 Fe1 N2 91.2(3) 5_656 2_655 ?
N2 Fe1 N2 180.0 5_656 . ?
N2 Fe1 N2 88.8(3) 2_655 . ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 122.6(5) 8_655 . ?
C2 N2 Fe1 122.6(5) . . ?
C2 N2 C2 103.3(16) 8_655 . ?
C2 N2 C2A 42.1(10) 8_655 8_655 ?
C2 N2 C2A 119.5(7) . 8_655 ?
C2A N2 Fe1 117.7(6) . . ?
C2A N2 Fe1 117.7(6) 8_655 . ?
N1 C1 Au1 180.0 . . ?
C9 C10 C11 119.9(6) . . ?
C7 C10 C11 118.3(6) . . ?
C7 C10 C9 121.8(8) . . ?
C3 C4 C5 122.9(5) . . ?
C3 C4 C5 122.9(5) 8_655 . ?
C3 C4 C3 101.0(17) . 8_655 ?
C3A C4 C5 121.4(6) . . ?
C3A C4 C5 121.4(6) 8_655 . ?
C3A C4 C3A 103(2) 8_655 . ?
C8 C5 C4 120.5(6) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C8 120.6(9) . . ?
C10 C11 C10 112.2(8) . 6_557 ?
C11 C11 C10 123.9(4) 5_667 . ?
C11 C11 C10 123.9(4) 5_667 6_557 ?
N2 C2 H2 119.3 . . ?
N2 C2 C3 121.3(11) . . ?
C3 C2 H2 119.3 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.1(13) . . ?
C8 C9 H9 120.9 . . ?
C10 C7 H7 120.9 . . ?
C10 C7 C6 118.1(14) . . ?
C6 C7 H7 120.9 . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C8 C9 120.2(13) . . ?
C5 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C5 C6 C7 120.9(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N2 C2A H2A 120.1 . . ?
N2 C2A C3A 119.8(11) . . ?
C3A C2A H2A 120.1 . . ?
C4 C3A C2A 122.1(11) . . ?
C4 C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?

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 173.7(14) . . . . ?
Fe1 N2 C2A C3A 176.0(19) . . . . ?
N2 C2 C3 C4 1(3) . . . . ?
N2 C2A C3A C4 -3(4) . . . . ?
C10 C9 C8 C5 1(2) . . . . ?
C10 C7 C6 C5 5(3) . . . . ?
C4 C5 C8 C9 -178.3(12) . . . . ?
C4 C5 C6 C7 175.0(13) . . . . ?
C5 C4 C3 C2 -179.0(15) . . . . ?
C5 C4 C3A C2A -176.9(19) . . . . ?
C11 C10 C9 C8 178.1(12) . . . . ?
C11 C10 C7 C6 178.7(13) . . . . ?
C2 N2 C2 C3 -42(3) 8_655 . . . ?
C9 C10 C11 C10 -123.3(9) . . . 6_557 ?
C9 C10 C11 C11 56.7(9) . . . 5_667 ?
C9 C10 C7 C6 -2(2) . . . . ?
C7 C10 C11 C10 56.0(10) . . . 6_557 ?
C7 C10 C11 C11 -124.0(10) . . . 5_667 ?
C7 C10 C9 C8 -1(2) . . . . ?
C3 C4 C5 C8 -124.4(15) . . . . ?
C3 C4 C5 C8 9.1(17) 8_655 . . . ?
C3 C4 C5 C6 -171.5(16) 8_655 . . . ?
C3 C4 C5 C6 55.0(18) . . . . ?
C3 C4 C3 C2 39(3) 8_655 . . . ?
C8 C5 C6 C7 -6(2) . . . . ?
C6 C5 C8 C9 2(2) . . . . ?
C2A N2 C2A C3A 44(3) 8_655 . . . ?
C3A C4 C3A C2A -37(4) 8_655 . . . ?

_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 -0.771 -0.519 -0.793 1535.5 49.8 '2 H2O,7 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_230306c_0m
_database_code_depnum_ccdc_archive 'CCDC 2249194'
loop_
_audit_author_name
_audit_author_address
'Bang-Heng Lyu'
;Sun Yet Sen University
China
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_230306c_0m          
;
PROBLEM: The value of Rint is greater than 0.25
Rint given 0.260
RESPONSE: Decrease in crystal quality after two-step post-synthesis
;
_vrf_PLAT020_230306c_0m          
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.260 Report
RESPONSE: Decrease in crystal quality after two-step post-synthesis
;
_vrf_PLAT029_230306c_0m          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.924 Why?
RESPONSE: Partial high-angle diffraction spots are missing due to 
poor crystal quality
;
_vrf_PLAT242_230306c_0m          
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Au1 Check
RESPONSE: Low U(eq) Br1 is highly disordered around Au1.
;
_vrf_PLAT342_230306c_0m          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02571 Ang.
RESPONSE: The high angle diffraction data was weak due to 
poor crystal quality
;
_vrf_PLAT911_230306c_0m          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.595 138 Report
RESPONSE: Partial high-angle diffraction spots are missing due to 
poor crystal quality
;
_vrf_PLAT971_230306c_0m          
;
PROBLEM: Check Calcd Resid. Dens. 0.80Ang From C1 2.77 eA-3
RESPONSE: The large positive calculated residual density 
near C1-Neighbor of Au1- is due to the fourier truncation errors 
or low-resolution data.
;
# end Validation Reply Form

_audit_creation_date             2023-03-16
_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 Br2 Fe N6, 1[Br3], 1[H2O], 8[C2H2Cl4]'
_chemical_formula_sum            'C64 H50 Au Br5 Cl32 Fe N6 O'
_chemical_formula_weight         2705.86
_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                   10.006(3)
_cell_length_b                   14.398(5)
_cell_length_c                   16.704(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2406.5(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      17.33
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    4.679
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.7387.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2604
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24481
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.219
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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                1388
_reflns_number_total             2257
_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         2.778
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.051
_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)+(0.1899P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Au1-Br2 \\sim Au1-Br2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5 \\sim C6 \\sim C7 \\sim C10: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Br2)=0.15*(1-FVAR(2))
 Sof(Br2A)=0.15*FVAR(2)
 Fixed Sof: C2(0.5) H2(0.5) C3(0.5) H3(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5)
 Br1(0.1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C6(H6), C7(H7)
;
_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 0.000000 0.500000 0.500000 0.0593(6) Uani 1 8 d DS T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0503(11) Uani 1 8 d S T P A .
C1 C 0.196(3) 0.500000 0.500000 0.048(5) Uani 1 4 d S TU P B .
N1 N 0.314(2) 0.500000 0.500000 0.053(4) Uani 1 4 d S TU P . .
N2 N 0.500000 0.5986(8) 0.5890(7) 0.046(3) Uani 1 2 d S TU P . .
C4 C 0.500000 0.7227(10) 0.7170(9) 0.059(4) Uani 1 2 d S TU P . .
C11 C 0.500000 0.9557(16) 1.000000 0.076(7) Uani 1 4 d S TU P . .
C10 C 0.500000 0.8990(17) 0.9245(13) 0.110(5) Uani 1 2 d S TU P . .
C5 C 0.500000 0.7853(16) 0.7880(12) 0.099(5) Uani 1 2 d S TU P . .
C2 C 0.587(2) 0.6628(16) 0.5936(12) 0.059(6) Uani 0.5 1 d . U P A 2
H2 H 0.650360 0.668617 0.551369 0.071 Uiso 0.5 1 calc R U P A 2
C3 C 0.595(3) 0.7270(18) 0.6594(15) 0.078(7) Uani 0.5 1 d . U P A 2
H3 H 0.665561 0.771248 0.662420 0.094 Uiso 0.5 1 calc R U P A 2
C8 C 0.591(2) 0.6590(17) 0.7081(13) 0.065(6) Uani 0.5 1 d . U P A 1
H8 H 0.660958 0.653719 0.746036 0.078 Uiso 0.5 1 calc R U P A 1
C9 C 0.585(3) 0.5973(16) 0.6421(14) 0.068(6) Uani 0.5 1 d . U P A 1
H9 H 0.652311 0.551093 0.638598 0.082 Uiso 0.5 1 calc R U P A 1
C6 C 0.612(2) 0.8272(14) 0.8138(11) 0.134(5) Uani 1 1 d . U . . .
H6 H 0.693350 0.820578 0.784534 0.161 Uiso 1 1 calc R U . A .
C7 C 0.609(2) 0.8818(16) 0.8857(12) 0.141(5) Uani 1 1 d . U . . .
H7 H 0.690773 0.906426 0.905721 0.169 Uiso 1 1 calc R U . . .
Br1 Br 0.000000 0.6670(6) 0.500000 0.199(8) Uani 0.4 4 d S T P B .
Br2 Br 0.000000 0.500000 0.3560(8) 0.158(8) Uani 0.248(12) 4 d DS TU P B 1
Br2A Br 0.000000 0.4025(18) 0.3839(12) 0.160(7) Uani 0.176(6) 2 d DS TU P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.96(3) . ?
Au1 C1 1.96(3) 5_566 ?
Au1 Br1 2.405(9) . ?
Au1 Br1 2.405(9) 5_566 ?
Au1 Br2 2.405(13) 5_566 ?
Au1 Br2 2.405(13) . ?
Au1 Br2A 2.394(12) 2_565 ?
Au1 Br2A 2.394(12) 6_556 ?
Au1 Br2A 2.394(12) . ?
Au1 Br2A 2.394(12) 5_566 ?
Fe1 N1 1.86(2) 5_666 ?
Fe1 N1 1.86(2) . ?
Fe1 N2 2.055(12) . ?
Fe1 N2 2.055(12) 6_556 ?
Fe1 N2 2.055(12) 5_666 ?
Fe1 N2 2.055(12) 2_665 ?
C1 N1 1.19(3) . ?
N2 C2 1.27(2) . ?
N2 C2 1.27(2) 8_655 ?
N2 C9 1.23(3) . ?
N2 C9 1.23(3) 8_655 ?
C4 C5 1.49(2) . ?
C4 C3 1.36(3) . ?
C4 C3 1.36(3) 8_655 ?
C4 C8 1.30(3) . ?
C4 C8 1.30(3) 8_655 ?
C11 C11 1.27(5) 5_677 ?
C11 C10 1.50(2) 6_557 ?
C11 C10 1.50(2) . ?
C10 C7 1.29(2) 8_655 ?
C10 C7 1.29(2) . ?
C5 C6 1.35(2) . ?
C5 C6 1.35(2) 8_655 ?
C2 H2 0.9500 . ?
C2 C3 1.44(3) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.42(3) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.44(2) . ?
C7 H7 0.9500 . ?
Br1 Br2A 2.18(3) 2_565 ?
Br1 Br2A 2.18(3) 5_566 ?

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_566 ?
C1 Au1 Br1 90.000(3) 5_566 5_566 ?
C1 Au1 Br1 90.000(2) . 5_566 ?
C1 Au1 Br1 90.000(3) 5_566 . ?
C1 Au1 Br1 90.000(2) . . ?
C1 Au1 Br2 90.000(1) . 5_566 ?
C1 Au1 Br2 90.000(1) 5_566 5_566 ?
C1 Au1 Br2 90.000(1) . . ?
C1 Au1 Br2 90.000(1) 5_566 . ?
C1 Au1 Br2A 90.000(5) . 2_565 ?
C1 Au1 Br2A 90.000(2) . 5_566 ?
C1 Au1 Br2A 90.000(2) 5_566 5_566 ?
C1 Au1 Br2A 90.000(1) . . ?
C1 Au1 Br2A 90.000(3) 5_566 . ?
C1 Au1 Br2A 90.000(2) 5_566 2_565 ?
C1 Au1 Br2A 90.000(5) 5_566 6_556 ?
C1 Au1 Br2A 90.000(2) . 6_556 ?
Br1 Au1 Br1 180.0 . 5_566 ?
Br1 Au1 Br2 90.0 . . ?
Br1 Au1 Br2 90.0 5_566 . ?
Br2 Au1 Br1 90.000(1) 5_566 . ?
Br2 Au1 Br1 90.000(1) 5_566 5_566 ?
Br2 Au1 Br2 180.0 5_566 . ?
Br2A Au1 Br1 125.9(7) . . ?
Br2A Au1 Br1 54.1(7) 5_566 . ?
Br2A Au1 Br1 54.1(7) 2_565 . ?
Br2A Au1 Br1 125.9(7) 6_556 . ?
Br2A Au1 Br2A 71.8(15) 5_566 6_556 ?
Br2A Au1 Br2A 108.2(15) 6_556 . ?
Br2A Au1 Br2A 71.8(15) 2_565 . ?
Br2A Au1 Br2A 180.0 5_566 . ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N2 90.000(1) 5_666 2_665 ?
N1 Fe1 N2 90.000(2) . . ?
N1 Fe1 N2 90.000(1) 5_666 5_666 ?
N1 Fe1 N2 90.000(3) 5_666 . ?
N1 Fe1 N2 90.000(2) 5_666 6_556 ?
N1 Fe1 N2 90.000(1) . 6_556 ?
N1 Fe1 N2 90.000(3) . 5_666 ?
N1 Fe1 N2 90.000(2) . 2_665 ?
N2 Fe1 N2 92.6(6) . 6_556 ?
N2 Fe1 N2 87.4(6) 5_666 6_556 ?
N2 Fe1 N2 180.0 5_666 . ?
N2 Fe1 N2 87.4(6) . 2_665 ?
N2 Fe1 N2 180.0 6_556 2_665 ?
N2 Fe1 N2 92.6(6) 5_666 2_665 ?
N1 C1 Au1 180.0 . . ?
C1 N1 Fe1 180.0 . . ?
C2 N2 Fe1 123.0(10) . . ?
C2 N2 Fe1 123.0(10) 8_655 . ?
C9 N2 Fe1 120.8(12) 8_655 . ?
C9 N2 Fe1 120.8(12) . . ?
C9 N2 C2 59.6(16) 8_655 8_655 ?
C9 N2 C2 116.2(16) . 8_655 ?
C9 N2 C9 87(3) . 8_655 ?
C3 C4 C5 122.5(13) . . ?
C3 C4 C5 122.5(13) 8_655 . ?
C3 C4 C3 89(2) 8_655 . ?
C8 C4 C5 121.2(13) . . ?
C8 C4 C5 121.2(13) 8_655 . ?
C8 C4 C3 116.2(17) . 8_655 ?
C8 C4 C3 57.3(16) 8_655 8_655 ?
C8 C4 C8 89(2) 8_655 . ?
C11 C11 C10 122.9(12) 5_677 . ?
C11 C11 C10 122.9(12) 5_677 6_557 ?
C10 C11 C10 114(2) . 6_557 ?
C7 C10 C11 121.6(12) . . ?
C7 C10 C11 121.6(12) 8_655 . ?
C7 C10 C7 115(2) 8_655 . ?
C6 C5 C4 121.6(11) . . ?
C6 C5 C4 121.6(11) 8_655 . ?
C6 C5 C6 113(2) . 8_655 ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.4(18) . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 118.3(19) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C4 C8 H8 119.9 . . ?
C4 C8 C9 120(2) . . ?
C9 C8 H8 119.9 . . ?
N2 C9 C8 126(2) . . ?
N2 C9 H9 117.2 . . ?
C8 C9 H9 117.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(19) . . ?
C7 C6 H6 120.2 . . ?
C10 C7 C6 123(2) . . ?
C10 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
Br2A Br1 Au1 62.7(5) 2_565 . ?
Br2A Br1 Au1 62.7(5) 5_566 . ?
Br1 Br2A Au1 63.2(5) 5_566 . ?

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 -174.2(19) . . . . ?
Fe1 N2 C9 C8 -177(2) . . . . ?
N2 C2 C3 C4 -4(4) . . . . ?
C4 C5 C6 C7 -175.8(19) . . . . ?
C4 C8 C9 N2 1(4) . . . . ?
C11 C11 C10 C7 -82(2) 5_677 . . 8_655 ?
C11 C11 C10 C7 82(2) 5_677 . . . ?
C11 C10 C7 C6 179(2) . . . . ?
C10 C11 C10 C7 -98(2) 6_557 . . . ?
C10 C11 C10 C7 98(2) 6_557 . . 8_655 ?
C5 C4 C3 C2 179(2) . . . . ?
C5 C4 C8 C9 177(2) . . . . ?
C5 C6 C7 C10 -5(4) . . . . ?
C2 N2 C2 C3 58(3) 8_655 . . . ?
C3 C4 C5 C6 -22(3) . . . . ?
C3 C4 C5 C6 22(3) 8_655 . . 8_655 ?
C3 C4 C5 C6 -135(2) 8_655 . . . ?
C3 C4 C5 C6 135(2) . . . 8_655 ?
C3 C4 C3 C2 -52(3) 8_655 . . . ?
C8 C4 C5 C6 -46(3) 8_655 . . 8_655 ?
C8 C4 C5 C6 156(2) 8_655 . . . ?
C8 C4 C5 C6 -156(2) . . . 8_655 ?
C8 C4 C5 C6 46(3) . . . . ?
C8 C4 C8 C9 51(3) 8_655 . . . ?
C9 N2 C9 C8 -52(3) 8_655 . . . ?
C6 C5 C6 C7 25(4) 8_655 . . . ?
C7 C10 C7 C6 -15(5) 8_655 . . . ?

_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 -0.212 0.050 -0.841 1454.0 700.4 '1 Br3,1 H2O,8 C2H2Cl4'

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