# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_170HS
_database_code_depnum_ccdc_archive 'CCDC 1918986'
loop_
_audit_author_name
_audit_author_address
'Yan-Cong Chen'
;SYSU
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Au2 Fe N6'
_chemical_formula_sum            'C22 H14 Au2 Fe N6'
_chemical_formula_weight         812.17
_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'
Au Au -2.0133 8.8022 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8116(5)
_cell_length_b                   14.4381(6)
_cell_length_c                   14.9803(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.596(2)
_cell_angle_gamma                90
_cell_volume                     2322.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.252
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    13.237
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1066 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.6381. 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    2.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'CMOS active pixel sensor detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Microfocus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             4815
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.421
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+25.2127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0745
_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(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C16(H16), C21(H21), C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58420(2) 0.76672(2) 0.50726(2) 0.02213(8) Uani 1 1 d . . . . .
Au2 Au 0.69398(2) 0.26613(2) 0.54127(2) 0.02158(8) Uani 1 1 d . . . . .
Fe1 Fe 0.63434(7) 0.49974(5) 0.27441(5) 0.01454(16) Uani 1 1 d . . . . .
N1 N 0.6072(5) 0.6127(4) 0.3631(4) 0.0267(12) Uani 1 1 d . . . . .
N2 N 0.5766(5) 0.9142(4) 0.6587(4) 0.0247(11) Uani 1 1 d . . . . .
N3 N 0.6971(5) 0.4150(4) 0.3903(4) 0.0247(11) Uani 1 1 d . . . . .
N4 N 0.6689(5) 0.1124(4) 0.6852(3) 0.0228(11) Uani 1 1 d . . . . .
N5 N 0.8264(5) 0.5468(3) 0.2669(3) 0.0194(10) Uani 1 1 d . . . . .
N6 N 0.4443(5) 0.4483(4) 0.2810(4) 0.0298(12) Uani 1 1 d . U . . .
C1 C 0.5989(6) 0.6711(5) 0.4141(4) 0.0259(13) Uani 1 1 d . . . . .
C2 C 0.5766(5) 0.8609(4) 0.6034(4) 0.0218(12) Uani 1 1 d . . . . .
C3 C 0.7013(6) 0.3618(5) 0.4466(4) 0.0245(13) Uani 1 1 d . . . . .
C4 C 0.6820(6) 0.1688(4) 0.6344(4) 0.0243(13) Uani 1 1 d . . . . .
C5 C 0.8674(6) 0.5532(4) 0.1876(4) 0.0248(13) Uani 1 1 d . . . . .
H5 H 0.810909 0.540284 0.135750 0.030 Uiso 1 1 calc R . . . .
C6 C 0.9902(6) 0.5782(5) 0.1755(5) 0.0270(14) Uani 1 1 d . . . . .
C7 C 1.0312(8) 0.5838(6) 0.0896(6) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.974266 0.572436 0.037588 0.054 Uiso 1 1 calc R . . . .
C8 C 1.1521(8) 0.6055(7) 0.0807(6) 0.053(2) Uani 1 1 d . . . . .
H8 H 1.179562 0.607797 0.022739 0.063 Uiso 1 1 calc R . . . .
C9 C 1.2356(7) 0.6245(5) 0.1570(7) 0.046(2) Uani 1 1 d . . . . .
H9 H 1.319327 0.640094 0.150173 0.055 Uiso 1 1 calc R . . . .
C10 C 1.1990(6) 0.6209(5) 0.2406(6) 0.0370(18) Uani 1 1 d . . . . .
H10 H 1.257232 0.634302 0.291383 0.044 Uiso 1 1 calc R . . . .
C11 C 1.0750(6) 0.5975(5) 0.2530(5) 0.0280(14) Uani 1 1 d . . . . .
C12 C 1.0282(6) 0.5911(5) 0.3364(5) 0.0325(15) Uani 1 1 d . . . . .
H12 H 1.081244 0.603717 0.390027 0.039 Uiso 1 1 calc R . . . .
C13 C 0.9077(6) 0.5670(5) 0.3409(5) 0.0298(14) Uani 1 1 d . . . . .
H13 H 0.878539 0.564091 0.398296 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3749(8) 0.4142(6) 0.2110(6) 0.046(2) Uani 1 1 d . U . . .
H14 H 0.403908 0.409690 0.153619 0.055 Uiso 1 1 calc R . . . .
C17 C 0.0519(6) 0.3219(6) 0.1643(5) 0.083(4) Uani 1 1 d . U . . .
H17 H -0.001424 0.299130 0.114234 0.100 Uiso 1 1 calc R . . . .
C18 C 0.0097(5) 0.3267(6) 0.2484(5) 0.083(3) Uani 1 1 d G U . . .
H18 H -0.072418 0.307344 0.255816 0.099 Uiso 1 1 calc R . . . .
C19 C 0.0877(7) 0.3600(6) 0.3216(4) 0.082(3) Uani 1 1 d G U . . .
H19 H 0.058927 0.363349 0.379039 0.098 Uiso 1 1 calc R . . . .
C20 C 0.2079(6) 0.3884(5) 0.3107(4) 0.055(2) Uani 1 1 d G U . . .
C15 C 0.2501(5) 0.3835(5) 0.2266(4) 0.056(2) Uani 1 1 d G U . . .
C16 C 0.1721(7) 0.3503(6) 0.1534(4) 0.078(3) Uani 1 1 d G U . . .
H16 H 0.200918 0.346923 0.095876 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2801(10) 0.4247(8) 0.3785(8) 0.067(3) Uani 1 1 d . U . . .
H21 H 0.253015 0.431114 0.436304 0.081 Uiso 1 1 calc R . . . .
C22 C 0.3952(8) 0.4525(6) 0.3616(6) 0.047(2) Uani 1 1 d . U . . .
H22 H 0.447563 0.477657 0.410959 0.057 Uiso 1 1 calc R . . . .


_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 Au2 3.0489(4) 3_666 ?
Au1 C1 1.982(6) . ?
Au1 C2 1.990(6) . ?
Au2 C3 1.988(6) . ?
Au2 C4 1.995(6) . ?
Fe1 N1 2.145(5) . ?
Fe1 N2 2.165(5) 4_575 ?
Fe1 N3 2.168(5) . ?
Fe1 N4 2.159(5) 4_565 ?
Fe1 N5 2.200(5) . ?
Fe1 N6 2.198(6) . ?
N1 C1 1.149(8) . ?
N2 C2 1.131(8) . ?
N3 C3 1.138(8) . ?
N4 C4 1.135(8) . ?
N5 C5 1.318(8) . ?
N5 C13 1.364(8) . ?
N6 C14 1.313(10) . ?
N6 C22 1.376(10) . ?
C5 C6 1.408(9) . ?
C6 C7 1.411(10) . ?
C6 C11 1.421(10) . ?
C7 C8 1.366(11) . ?
C8 C9 1.400(13) . ?
C9 C10 1.357(12) . ?
C10 C11 1.415(9) . ?
C11 C12 1.404(10) . ?
C12 C13 1.358(10) . ?
C14 C15 1.464(10) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C15 1.3900 . ?
C20 C21 1.317(12) . ?
C15 C16 1.3900 . ?
C21 C22 1.359(13) . ?

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 Au2 83.12(19) . 3_666 ?
C1 Au1 C2 177.5(3) . . ?
C2 Au1 Au2 99.04(17) . 3_666 ?
C3 Au2 Au1 93.27(18) . 3_666 ?
C3 Au2 C4 178.4(3) . . ?
C4 Au2 Au1 85.17(18) . 3_666 ?
N1 Fe1 N2 90.7(2) . 4_575 ?
N1 Fe1 N3 89.1(2) . . ?
N1 Fe1 N4 177.8(2) . 4_565 ?
N1 Fe1 N5 89.6(2) . . ?
N1 Fe1 N6 92.0(2) . . ?
N2 Fe1 N3 178.5(2) 4_575 . ?
N2 Fe1 N5 88.21(19) 4_575 . ?
N2 Fe1 N6 92.6(2) 4_575 . ?
N3 Fe1 N5 90.3(2) . . ?
N3 Fe1 N6 88.9(2) . . ?
N4 Fe1 N2 89.4(2) 4_565 4_575 ?
N4 Fe1 N3 90.7(2) 4_565 . ?
N4 Fe1 N5 88.20(19) 4_565 . ?
N4 Fe1 N6 90.2(2) 4_565 . ?
N6 Fe1 N5 178.2(2) . . ?
C1 N1 Fe1 175.7(6) . . ?
C2 N2 Fe1 162.4(5) . 4_576 ?
C3 N3 Fe1 163.1(5) . . ?
C4 N4 Fe1 175.8(5) . 4_566 ?
C5 N5 Fe1 119.0(4) . . ?
C5 N5 C13 117.8(5) . . ?
C13 N5 Fe1 123.2(4) . . ?
C14 N6 Fe1 122.8(5) . . ?
C14 N6 C22 118.4(7) . . ?
C22 N6 Fe1 118.8(5) . . ?
N1 C1 Au1 176.9(6) . . ?
N2 C2 Au1 177.6(6) . . ?
N3 C3 Au2 175.2(6) . . ?
N4 C4 Au2 176.3(6) . . ?
N5 C5 C6 123.6(6) . . ?
C5 C6 C7 122.1(7) . . ?
C5 C6 C11 118.4(6) . . ?
C7 C6 C11 119.5(6) . . ?
C8 C7 C6 120.4(8) . . ?
C7 C8 C9 120.0(8) . . ?
C10 C9 C8 121.2(7) . . ?
C9 C10 C11 120.7(8) . . ?
C10 C11 C6 118.2(7) . . ?
C12 C11 C6 116.6(6) . . ?
C12 C11 C10 125.2(7) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 N5 123.1(6) . . ?
N6 C14 C15 116.0(8) . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 C15 119.5(7) . . ?
C20 C15 C14 122.2(6) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C14 117.7(6) . . ?
C15 C16 C17 120.0 . . ?
C20 C21 C22 116.6(10) . . ?
C21 C22 N6 127.2(9) . . ?

_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_80IS-Disorder
_database_code_depnum_ccdc_archive 'CCDC 1918988'
loop_
_audit_author_name
_audit_author_address
'Yan-Cong Chen'
;SYSU
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Au2 Fe N6'
_chemical_formula_sum            'C22 H14 Au2 Fe N6'
_chemical_formula_weight         812.17
_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'
Au Au -2.0133 8.8022 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7397(12)
_cell_length_b                   14.1109(14)
_cell_length_c                   14.6790(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.980(3)
_cell_angle_gamma                90
_cell_volume                     2212.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      26.881
_cell_measurement_theta_min      2.868
_shelx_estimated_absorpt_T_max   0.239
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    13.898
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1190 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.4981. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14510
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'CMOS active pixel sensor detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Microfocus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3043
_reflns_number_total             4432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.744
_refine_diff_density_min         -5.364
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.094
_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)+142.4819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1487
_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(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
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,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C16(H16), C21(H21), C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C15,C16)
;
_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 0.58288(6) 0.76604(5) 0.50754(4) 0.01569(19) Uani 1 1 d . . . . .
Au2 Au 0.69243(6) 0.26646(5) 0.54110(4) 0.01527(19) Uani 1 1 d . . . . .
Fe1 Fe 0.6331(2) 0.49964(18) 0.27364(17) 0.0091(5) Uani 1 1 d . . . . .
N1 N 0.6073(13) 0.6073(11) 0.3599(10) 0.016(3) Uani 1 1 d . . . . .
N2 N 0.5821(13) 0.9141(11) 0.6656(11) 0.019(4) Uani 1 1 d . . . . .
N3 N 0.6879(14) 0.4152(11) 0.3837(11) 0.021(4) Uani 1 1 d . . . . .
N4 N 0.6660(14) 0.1091(11) 0.6879(11) 0.019(4) Uani 1 1 d . . . . .
N5 N 0.8160(12) 0.5442(10) 0.2682(10) 0.014(3) Uani 1 1 d . . . . .
N6 N 0.4510(14) 0.4510(11) 0.2781(11) 0.021(4) Uani 1 1 d . U . . .
C1 C 0.5986(16) 0.6684(14) 0.4120(12) 0.018(4) Uani 1 1 d . . . . .
C2 C 0.5769(16) 0.8609(14) 0.6067(13) 0.019(4) Uani 1 1 d . . . . .
C3 C 0.6960(16) 0.3625(13) 0.4429(13) 0.016(4) Uani 1 1 d . U . . .
C4 C 0.6816(16) 0.1678(13) 0.6373(13) 0.016(4) Uani 1 1 d . . . . .
C5 C 0.8613(15) 0.5502(12) 0.1874(12) 0.012(4) Uani 1 1 d . U . . .
H5 H 0.807310 0.534365 0.134104 0.014 Uiso 1 1 calc R . . . .
C6 C 0.9837(16) 0.5784(13) 0.1763(12) 0.016(4) Uani 1 1 d . U . . .
C7 C 1.0262(17) 0.5856(13) 0.0884(14) 0.021(4) Uani 1 1 d . U . . .
H7 H 0.970222 0.574210 0.035015 0.025 Uiso 1 1 calc R . . . .
C8 C 1.1479(18) 0.6089(14) 0.0806(14) 0.027(5) Uani 1 1 d . U . . .
H8 H 1.176456 0.613153 0.021656 0.033 Uiso 1 1 calc R . . . .
C9 C 1.2323(18) 0.6269(14) 0.1599(13) 0.024(4) Uani 1 1 d . U . . .
H9 H 1.317156 0.642347 0.153785 0.028 Uiso 1 1 calc R . . . .
C10 C 1.1913(16) 0.6219(12) 0.2449(12) 0.015(4) Uani 1 1 d . U . . .
H10 H 1.247427 0.636425 0.297357 0.018 Uiso 1 1 calc R . . . .
C11 C 1.0673(17) 0.5956(13) 0.2559(13) 0.017(4) Uani 1 1 d . U . . .
C12 C 1.0171(17) 0.5881(13) 0.3403(13) 0.022(4) Uani 1 1 d . U . . .
H12 H 1.068746 0.600767 0.395517 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8978(16) 0.5635(13) 0.3438(13) 0.017(4) Uani 1 1 d . U . . .
H13 H 0.867802 0.559184 0.402304 0.021 Uiso 1 1 calc R . . . .
C14 C 0.383(2) 0.4184(17) 0.2004(18) 0.043(6) Uani 1 1 d . U . . .
H14 H 0.410489 0.416379 0.141060 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0553(15) 0.3250(13) 0.1606(10) 0.072(9) Uani 1 1 d . U . . .
H17 H 0.001729 0.303185 0.109291 0.086 Uiso 1 1 calc R . . . .
C18 C 0.0123(12) 0.3282(13) 0.2467(13) 0.051(7) Uani 1 1 d G U . . .
H18 H -0.070615 0.308512 0.254159 0.062 Uiso 1 1 calc R . . . .
C19 C 0.0906(15) 0.3601(13) 0.3217(10) 0.067(9) Uani 1 1 d G U . . .
H19 H 0.061273 0.362267 0.380537 0.081 Uiso 1 1 calc R . . . .
C20 C 0.2120(14) 0.3889(12) 0.3107(9) 0.036(5) Uani 1 1 d G U . . .
C15 C 0.2549(12) 0.3857(12) 0.2247(11) 0.047(6) Uani 1 1 d G U . . .
C16 C 0.1766(16) 0.3538(13) 0.1496(9) 0.053(7) Uani 1 1 d G U . . .
H16 H 0.205964 0.351613 0.090804 0.064 Uiso 1 1 calc R . . . .
C21 C 0.284(2) 0.4258(18) 0.3812(19) 0.049(7) Uani 1 1 d . U . . .
H21 H 0.256031 0.431508 0.440223 0.059 Uiso 1 1 calc R . . . .
C22 C 0.401(2) 0.4553(16) 0.3638(17) 0.037(5) Uani 1 1 d . U . . .
H22 H 0.453640 0.481040 0.413817 0.045 Uiso 1 1 calc R . . . .


_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 Au2 3.0037(9) 3_666 ?
Au1 C1 1.986(19) . ?
Au1 C2 1.98(2) . ?
Au2 C3 1.981(19) . ?
Au2 C4 1.995(19) . ?
Fe1 N1 2.015(16) . ?
Fe1 N2 2.028(17) 4_575 ?
Fe1 N3 2.044(17) . ?
Fe1 N4 2.039(17) 4_565 ?
Fe1 N5 2.072(13) . ?
Fe1 N6 2.080(16) . ?
N1 C1 1.16(2) . ?
N2 C2 1.14(2) . ?
N3 C3 1.14(2) . ?
N4 C4 1.14(2) . ?
N5 C5 1.33(2) . ?
N5 C13 1.37(2) . ?
N6 C14 1.37(3) . ?
N6 C22 1.42(3) . ?
C5 C6 1.40(2) . ?
C6 C7 1.42(2) . ?
C6 C11 1.42(3) . ?
C7 C8 1.36(3) . ?
C8 C9 1.42(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.41(2) . ?
C11 C12 1.41(3) . ?
C12 C13 1.33(2) . ?
C14 C15 1.52(3) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C15 1.3900 . ?
C20 C21 1.33(3) . ?
C15 C16 1.3900 . ?
C21 C22 1.37(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
C1 Au1 Au2 83.1(5) . 3_666 ?
C2 Au1 Au2 99.8(5) . 3_666 ?
C2 Au1 C1 176.6(7) . . ?
C3 Au2 Au1 91.4(5) . 3_666 ?
C3 Au2 C4 177.5(7) . . ?
C4 Au2 Au1 86.2(5) . 3_666 ?
N1 Fe1 N2 89.7(6) . 4_575 ?
N1 Fe1 N3 89.4(6) . . ?
N1 Fe1 N4 177.9(6) . 4_565 ?
N1 Fe1 N5 89.3(6) . . ?
N1 Fe1 N6 92.1(6) . . ?
N2 Fe1 N3 178.5(7) 4_575 . ?
N2 Fe1 N4 91.1(6) 4_575 4_565 ?
N2 Fe1 N5 88.2(6) 4_575 . ?
N2 Fe1 N6 92.6(6) 4_575 . ?
N3 Fe1 N5 90.6(6) . . ?
N3 Fe1 N6 88.7(6) . . ?
N4 Fe1 N3 89.7(6) 4_565 . ?
N4 Fe1 N5 88.8(6) 4_565 . ?
N4 Fe1 N6 89.7(6) 4_565 . ?
N5 Fe1 N6 178.4(6) . . ?
C1 N1 Fe1 176.4(15) . . ?
C2 N2 Fe1 167.0(14) . 4_576 ?
C3 N3 Fe1 167.3(15) . . ?
C4 N4 Fe1 177.3(16) . 4_566 ?
C5 N5 Fe1 119.3(12) . . ?
C5 N5 C13 116.5(14) . . ?
C13 N5 Fe1 124.1(11) . . ?
C14 N6 Fe1 120.5(15) . . ?
C14 N6 C22 122.3(19) . . ?
C22 N6 Fe1 117.2(14) . . ?
N1 C1 Au1 176.1(17) . . ?
N2 C2 Au1 175.1(16) . . ?
N3 C3 Au2 174.1(16) . . ?
N4 C4 Au2 174.0(16) . . ?
N5 C5 C6 123.8(17) . . ?
C5 C6 C7 121.5(17) . . ?
C5 C6 C11 118.3(16) . . ?
C7 C6 C11 120.1(16) . . ?
C8 C7 C6 119.7(19) . . ?
C7 C8 C9 120.7(19) . . ?
C10 C9 C8 119.9(17) . . ?
C9 C10 C11 121.1(17) . . ?
C10 C11 C6 118.4(17) . . ?
C12 C11 C6 116.5(17) . . ?
C12 C11 C10 125.1(18) . . ?
C13 C12 C11 120.8(19) . . ?
C12 C13 N5 124.0(17) . . ?
N6 C14 C15 109(2) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C21 C20 C19 120.0(16) . . ?
C21 C20 C15 119.8(16) . . ?
C20 C15 C14 126.5(15) . . ?
C16 C15 C14 113.4(15) . . ?
C16 C15 C20 120.0 . . ?
C15 C16 C17 120.0 . . ?
C20 C21 C22 116(2) . . ?
C21 C22 N6 126(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_80LS
_database_code_depnum_ccdc_archive 'CCDC 1918989'
loop_
_audit_author_name
_audit_author_address
'Yan-Cong Chen'
;SYSU
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Au2 Fe N6'
_chemical_formula_sum            'C22 H14 Au2 Fe N6'
_chemical_formula_weight         812.17
_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'
Au Au -2.0133 8.8022 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7739(5)
_cell_length_b                   13.9861(6)
_cell_length_c                   14.5762(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.770(2)
_cell_angle_gamma                90
_cell_volume                     2185.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.236
_shelx_estimated_absorpt_T_min   0.191
_exptl_absorpt_coefficient_mu    14.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1244 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.5951. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'CMOS active pixel sensor detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Microfocus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3762
_reflns_number_total             4532
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.001
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.163
_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)+69.6734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0865
_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(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C16(H16), C21(H21), C22(H22)
3.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C15,C16)
;
_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 0.58276(3) 0.76568(3) 0.50762(2) 0.01556(10) Uani 1 1 d . . . . .
Au2 Au 0.69111(3) 0.26655(3) 0.54097(2) 0.01537(10) Uani 1 1 d . . . . .
Fe1 Fe 0.63285(11) 0.49953(10) 0.27355(9) 0.0108(2) Uani 1 1 d . . . . .
N1 N 0.6081(7) 0.6066(6) 0.3581(5) 0.0158(16) Uani 1 1 d . . . . .
N2 N 0.5844(7) 0.9154(6) 0.6669(6) 0.0177(17) Uani 1 1 d . . . . .
N3 N 0.6828(7) 0.4165(6) 0.3806(6) 0.0181(17) Uani 1 1 d . . . . .
N4 N 0.6631(7) 0.1068(6) 0.6889(5) 0.0164(17) Uani 1 1 d . . . . .
N5 N 0.8129(7) 0.5423(6) 0.2676(5) 0.0152(16) Uani 1 1 d . . . . .
N6 N 0.4532(8) 0.4544(6) 0.2782(6) 0.0248(19) Uani 1 1 d . U . . .
C1 C 0.5983(8) 0.6670(8) 0.4104(7) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.5772(8) 0.8613(7) 0.6075(7) 0.0170(19) Uani 1 1 d . . . . .
C3 C 0.6945(8) 0.3631(7) 0.4410(7) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.6794(9) 0.1662(7) 0.6381(6) 0.0168(19) Uani 1 1 d . . . . .
C5 C 0.8581(8) 0.5500(6) 0.1871(7) 0.0153(18) Uani 1 1 d . . . . .
H5 H 0.804436 0.535842 0.133045 0.018 Uiso 1 1 calc R . . . .
C6 C 0.9818(8) 0.5781(7) 0.1767(7) 0.0164(19) Uani 1 1 d . . . . .
C7 C 1.0250(9) 0.5854(8) 0.0886(7) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.969280 0.573855 0.035028 0.029 Uiso 1 1 calc R . . . .
C8 C 1.1460(10) 0.6090(8) 0.0799(8) 0.031(3) Uani 1 1 d . . . . .
H8 H 1.175077 0.612784 0.020626 0.037 Uiso 1 1 calc R . . . .
C9 C 1.2278(9) 0.6277(7) 0.1598(8) 0.027(2) Uani 1 1 d . . . . .
H9 H 1.311698 0.645323 0.153655 0.032 Uiso 1 1 calc R . . . .
C10 C 1.1887(9) 0.6210(7) 0.2453(7) 0.021(2) Uani 1 1 d . . . . .
H10 H 1.245774 0.632977 0.298067 0.026 Uiso 1 1 calc R . . . .
C11 C 1.0644(9) 0.5964(7) 0.2566(7) 0.021(2) Uani 1 1 d . . . . .
C12 C 1.0139(9) 0.5881(7) 0.3417(7) 0.023(2) Uani 1 1 d . . . . .
H12 H 1.065172 0.600723 0.397291 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8926(9) 0.5624(7) 0.3454(7) 0.021(2) Uani 1 1 d . . . . .
H13 H 0.861555 0.558017 0.404021 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3838(12) 0.4203(10) 0.2036(10) 0.043(3) Uani 1 1 d . U . . .
H14 H 0.412478 0.417031 0.144194 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0589(8) 0.3248(7) 0.1589(6) 0.056(4) Uani 1 1 d . U . . .
H17 H 0.006044 0.302398 0.107304 0.067 Uiso 1 1 calc R . . . .
C18 C 0.0158(7) 0.3272(7) 0.2456(7) 0.058(4) Uani 1 1 d G U . . .
H18 H -0.066558 0.306489 0.253254 0.069 Uiso 1 1 calc R . . . .
C19 C 0.0931(9) 0.3599(8) 0.3212(5) 0.058(4) Uani 1 1 d G U . . .
H19 H 0.063603 0.361574 0.380466 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2135(8) 0.3902(7) 0.3101(5) 0.045(3) Uani 1 1 d G U . . .
C15 C 0.2567(6) 0.3878(7) 0.2234(6) 0.046(3) Uani 1 1 d G U . . .
C16 C 0.1793(8) 0.3551(7) 0.1478(5) 0.053(4) Uani 1 1 d G U . . .
H16 H 0.208812 0.353393 0.088565 0.064 Uiso 1 1 calc R . . . .
C21 C 0.2884(14) 0.4273(11) 0.3813(11) 0.051(4) Uani 1 1 d . U . . .
H21 H 0.262046 0.432672 0.441379 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4033(11) 0.4566(9) 0.3622(9) 0.038(3) Uani 1 1 d . U . . .
H22 H 0.455913 0.481729 0.412704 0.045 Uiso 1 1 calc R . . . .


_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 Au2 2.9984(5) 3_666 ?
Au1 C1 1.997(11) . ?
Au1 C2 1.982(10) . ?
Au2 C3 1.990(10) . ?
Au2 C4 2.007(10) . ?
Fe1 N1 1.974(8) . ?
Fe1 N2 1.985(9) 4_575 ?
Fe1 N3 1.976(9) . ?
Fe1 N4 1.981(8) 4_565 ?
Fe1 N5 2.041(8) . ?
Fe1 N6 2.044(9) . ?
N1 C1 1.150(13) . ?
N2 C2 1.148(13) . ?
N3 C3 1.152(13) . ?
N4 C4 1.138(12) . ?
N5 C5 1.320(12) . ?
N5 C13 1.381(12) . ?
N6 C14 1.344(16) . ?
N6 C22 1.386(15) . ?
C5 C6 1.412(12) . ?
C6 C7 1.413(14) . ?
C6 C11 1.416(14) . ?
C7 C8 1.363(14) . ?
C8 C9 1.413(16) . ?
C9 C10 1.358(15) . ?
C10 C11 1.408(14) . ?
C11 C12 1.409(15) . ?
C12 C13 1.362(14) . ?
C14 C15 1.498(15) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C15 1.3900 . ?
C20 C21 1.353(17) . ?
C15 C16 1.3900 . ?
C21 C22 1.359(18) . ?

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 Au2 83.1(3) . 3_666 ?
C2 Au1 Au2 100.0(3) . 3_666 ?
C2 Au1 C1 176.6(4) . . ?
C3 Au2 Au1 91.1(3) . 3_666 ?
C3 Au2 C4 176.9(4) . . ?
C4 Au2 Au1 86.1(3) . 3_666 ?
N1 Fe1 N2 89.6(3) . 4_575 ?
N1 Fe1 N3 89.8(3) . . ?
N1 Fe1 N4 178.2(3) . 4_565 ?
N1 Fe1 N5 89.6(3) . . ?
N1 Fe1 N6 91.5(3) . . ?
N2 Fe1 N5 88.1(3) 4_575 . ?
N2 Fe1 N6 92.0(3) 4_575 . ?
N3 Fe1 N2 179.1(4) . 4_575 ?
N3 Fe1 N4 90.1(3) . 4_565 ?
N3 Fe1 N5 91.2(3) . . ?
N3 Fe1 N6 88.6(3) . . ?
N4 Fe1 N2 90.5(3) 4_565 4_575 ?
N4 Fe1 N5 88.7(3) 4_565 . ?
N4 Fe1 N6 90.3(3) 4_565 . ?
N5 Fe1 N6 178.9(4) . . ?
C1 N1 Fe1 176.6(8) . . ?
C2 N2 Fe1 168.3(7) . 4_576 ?
C3 N3 Fe1 170.0(8) . . ?
C4 N4 Fe1 178.0(8) . 4_566 ?
C5 N5 Fe1 119.9(6) . . ?
C5 N5 C13 117.4(8) . . ?
C13 N5 Fe1 122.7(6) . . ?
C14 N6 Fe1 122.3(9) . . ?
C14 N6 C22 119.2(11) . . ?
C22 N6 Fe1 118.4(8) . . ?
N1 C1 Au1 176.3(9) . . ?
N2 C2 Au1 174.3(8) . . ?
N3 C3 Au2 172.4(8) . . ?
N4 C4 Au2 174.0(8) . . ?
N5 C5 C6 123.7(9) . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 C11 118.9(9) . . ?
C7 C6 C11 119.8(9) . . ?
C8 C7 C6 120.5(10) . . ?
C7 C8 C9 119.4(10) . . ?
C10 C9 C8 121.2(9) . . ?
C9 C10 C11 120.7(10) . . ?
C10 C11 C6 118.3(9) . . ?
C10 C11 C12 125.4(10) . . ?
C12 C11 C6 116.3(9) . . ?
C13 C12 C11 120.9(9) . . ?
C12 C13 N5 122.7(9) . . ?
N6 C14 C15 113.4(12) . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C21 C20 C19 121.3(9) . . ?
C21 C20 C15 118.6(9) . . ?
C20 C15 C14 124.3(8) . . ?
C16 C15 C14 115.7(8) . . ?
C16 C15 C20 120.0 . . ?
C15 C16 C17 120.0 . . ?
C20 C21 C22 116.3(14) . . ?
C21 C22 N6 128.0(13) . . ?

_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_80IS-Order
_database_code_depnum_ccdc_archive 'CCDC 1918987'
loop_
_audit_author_name
_audit_author_address
'Yan-Cong Chen'
;SYSU
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C88 H56 Au8 Fe4 N24)'
_chemical_formula_sum            'C22 H14 Au2 Fe N6'
_chemical_formula_weight         812.17
_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'
Au Au -2.0133 8.8022 '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'

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

_cell_length_a                   10.7701(10)
_cell_length_b                   14.1621(12)
_cell_length_c                   14.7425(13)
_cell_angle_alpha                90.082(3)
_cell_angle_beta                 96.077(3)
_cell_angle_gamma                90.471(3)
_cell_volume                     2235.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.578
_cell_measurement_theta_min      2.394
_shelx_estimated_absorpt_T_max   0.242
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    13.752
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1226 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.6631. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         1.389
_diffrn_ambient_temperature      80.09
_diffrn_detector                 'CMOS active pixel sensor detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON 100 CMOS detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms Microfocus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6932
_reflns_number_total             7641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.725
_refine_diff_density_min         -7.757
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.322
_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)+448.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2285
_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(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N12) \\sim
Ueq, Uanis(N11) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C44) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C34(H34), C22(H22), C23(H23), C36(H36), C35(H35),
 C29(H29), C39(H39), C40(H40), C41(H41), C38(H38), C18(H18), C30(H30), C32(H32),
  C31(H31), C16(H16), C25(H25), C17(H17), C26(H26), C27(H27), C44(H44),
 C43(H43), C11(H11), C12(H12), C13(H13), C14(H14), C9(H9)
3.b Fitted hexagon refined as free rotating group:
 C39(C40,C41,C42,C37,C38), C10(C11,C12,C13,C14,C15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.69315(10) 1.23591(8) 1.04399(7) 0.0137(3) Uani 1 1 d . . . . .
Au2 Au 0.58490(10) 0.76372(8) 0.50472(7) 0.0136(3) Uani 1 1 d . . . . .
Au3 Au 0.30768(10) 0.73081(8) 0.46164(7) 0.0133(3) Uani 1 1 d . . . . .
Au4 Au 0.41870(10) 0.26887(8) 0.99010(7) 0.0132(3) Uani 1 1 d . . . . .
Fe2 Fe 0.3666(3) 0.5005(3) 0.7264(2) 0.0074(7) Uani 1 1 d . . . . .
Fe1 Fe 0.6336(3) 1.0003(3) 0.7740(2) 0.0074(7) Uani 1 1 d . . . . .
C4 C 0.600(2) 0.6648(19) 0.4099(18) 0.011(5) Uani 1 1 d . U . . .
N1 N 0.694(2) 1.0852(17) 0.8901(17) 0.017(5) Uani 1 1 d . U . . .
N3 N 0.580(2) 0.9134(16) 0.6603(16) 0.013(5) Uani 1 1 d . U . . .
N12 N 0.547(2) 0.5468(16) 0.7233(16) 0.012(5) Uani 1 1 d . U . . .
C20 C 1.028(3) 0.913(2) 0.586(2) 0.028(7) Uani 1 1 d . U . . .
H20 H 0.969949 0.921081 0.533047 0.033 Uiso 1 1 calc R . . . .
N11 N 0.186(2) 0.4559(16) 0.7313(15) 0.012(5) Uani 1 1 d . U . . .
C1 C 0.700(3) 1.140(2) 0.9465(19) 0.014(6) Uani 1 1 d . U . . .
C21 C 1.150(3) 0.894(2) 0.578(2) 0.026(7) Uani 1 1 d . U . . .
H21 H 1.179618 0.893659 0.519300 0.032 Uiso 1 1 calc R . . . .
C3 C 0.578(3) 0.859(2) 0.603(2) 0.014(6) Uani 1 1 d . U . . .
C34 C -0.016(3) 0.413(2) 0.659(2) 0.017(6) Uani 1 1 d . U . . .
H34 H -0.067765 0.402967 0.603130 0.021 Uiso 1 1 calc R . . . .
N10 N 0.823(2) 0.9530(17) 0.7665(17) 0.017(5) Uani 1 1 d . U . . .
N9 N 0.448(2) 1.0506(17) 0.7818(19) 0.022(6) Uani 1 1 d . U . . .
C2 C 0.680(2) 1.3358(19) 1.1395(18) 0.011(5) Uani 1 1 d . U . . .
C22 C 1.231(3) 0.876(2) 0.654(2) 0.027(7) Uani 1 1 d . U . . .
H22 H 1.314895 0.860028 0.646308 0.032 Uiso 1 1 calc R . . . .
C23 C 1.198(3) 0.878(2) 0.740(2) 0.019(6) Uani 1 1 d . U . . .
H23 H 1.256668 0.863819 0.790150 0.023 Uiso 1 1 calc R . . . .
C8 C 0.403(3) 0.171(2) 1.086(2) 0.028(7) Uani 1 1 d . U . . .
C6 C 0.318(3) 0.830(2) 0.366(2) 0.025(7) Uani 1 1 d . U . . .
C36 C 0.620(3) 0.582(2) 0.799(2) 0.024(7) Uani 1 1 d . U . . .
H36 H 0.592741 0.585029 0.858391 0.028 Uiso 1 1 calc R . . . .
C35 C 0.105(3) 0.437(2) 0.657(2) 0.021(7) Uani 1 1 d . U . . .
H35 H 0.135620 0.440052 0.598664 0.025 Uiso 1 1 calc R . . . .
C19 C 0.989(3) 0.922(2) 0.674(2) 0.019(6) Uani 1 1 d . U . . .
N5 N 0.317(2) 0.5821(19) 0.6205(18) 0.022(6) Uani 1 1 d . U . . .
C29 C -0.026(3) 0.416(2) 0.909(2) 0.024(7) Uani 1 1 d . U . . .
H29 H 0.029622 0.429046 0.962209 0.028 Uiso 1 1 calc R . . . .
C5 C 0.303(3) 0.637(2) 0.559(2) 0.018(6) Uani 1 1 d . U . . .
C39 C 0.942(2) 0.676(2) 0.8427(17) 0.054(11) Uani 1 1 d . U . . .
H39 H 0.994750 0.698174 0.894060 0.065 Uiso 1 1 calc R . . . .
C40 C 0.985(2) 0.674(2) 0.757(2) 0.049(11) Uani 1 1 d G U . . .
H40 H 1.067742 0.694194 0.750154 0.059 Uiso 1 1 calc R . . . .
C41 C 0.908(3) 0.641(2) 0.6821(15) 0.068(14) Uani 1 1 d G U . . .
H41 H 0.937273 0.639563 0.623628 0.081 Uiso 1 1 calc R . . . .
C42 C 0.787(2) 0.611(2) 0.6924(15) 0.045(10) Uani 1 1 d G U . . .
C37 C 0.7434(19) 0.6135(19) 0.7779(17) 0.039(9) Uani 1 1 d G U . . .
C38 C 0.821(2) 0.646(2) 0.8530(14) 0.049(11) Uani 1 1 d G U . . .
H38 H 0.791285 0.647520 0.911438 0.059 Uiso 1 1 calc R . . . .
C18 C 0.864(3) 0.948(2) 0.688(2) 0.015(6) Uani 1 1 d . U . . .
H18 H 0.808146 0.963353 0.636165 0.018 Uiso 1 1 calc R . . . .
C30 C -0.147(3) 0.393(2) 0.918(2) 0.027(7) Uani 1 1 d . U . . .
H30 H -0.174879 0.388121 0.977100 0.032 Uiso 1 1 calc R . . . .
N7 N 0.416(2) 0.4167(17) 0.8303(17) 0.017(5) Uani 1 1 d . U . . .
C33 C -0.066(3) 0.403(2) 0.742(2) 0.015(6) Uani 1 1 d . U . . .
C7 C 0.422(3) 0.365(2) 0.893(2) 0.016(6) Uani 1 1 d . U . . .
C28 C 0.018(3) 0.4220(19) 0.8233(19) 0.013(6) Uani 1 1 d . U . . .
C32 C -0.191(3) 0.379(2) 0.755(2) 0.018(6) Uani 1 1 d . U . . .
H32 H -0.248009 0.365945 0.702650 0.022 Uiso 1 1 calc R . . . .
C31 C -0.232(3) 0.375(2) 0.838(2) 0.018(6) Uani 1 1 d . U . . .
H31 H -0.317031 0.359858 0.843835 0.022 Uiso 1 1 calc R . . . .
C16 C 0.283(4) 1.072(3) 0.882(3) 0.053(11) Uani 1 1 d . U . . .
H16 H 0.255263 1.064716 0.940430 0.063 Uiso 1 1 calc R . . . .
C25 C 1.024(3) 0.909(2) 0.838(2) 0.023(7) Uani 1 1 d . U . . .
H25 H 1.075506 0.895145 0.892980 0.028 Uiso 1 1 calc R . . . .
C17 C 0.397(4) 1.044(3) 0.864(3) 0.046(10) Uani 1 1 d . U . . .
H17 H 0.448084 1.017561 0.913740 0.055 Uiso 1 1 calc R . . . .
C24 C 1.073(3) 0.902(2) 0.753(2) 0.023(7) Uani 1 1 d . U . . .
C26 C 0.905(2) 0.9335(18) 0.8427(19) 0.012(6) Uani 1 1 d . U . . .
H26 H 0.875845 0.937975 0.901013 0.014 Uiso 1 1 calc R . . . .
C27 C 0.141(3) 0.450(2) 0.813(2) 0.017(6) Uani 1 1 d . U . . .
H27 H 0.195372 0.466370 0.865666 0.021 Uiso 1 1 calc R . . . .
C44 C 0.597(3) 0.544(2) 0.639(3) 0.029(8) Uani 1 1 d . U . . .
H44 H 0.545177 0.518111 0.588360 0.035 Uiso 1 1 calc R . . . .
C43 C 0.714(4) 0.576(3) 0.622(3) 0.047(10) Uani 1 1 d . U . . .
H43 H 0.740947 0.573167 0.562427 0.056 Uiso 1 1 calc R . . . .
C10 C 0.251(2) 1.115(2) 0.7267(18) 0.057(12) Uani 1 1 d . U . . .
C11 C 0.173(3) 1.148(2) 0.6524(15) 0.062(13) Uani 1 1 d G U . . .
H11 H 0.202308 1.150161 0.593740 0.074 Uiso 1 1 calc R . . . .
C12 C 0.053(2) 1.177(2) 0.6639(17) 0.047(10) Uani 1 1 d G U . . .
H12 H -0.000075 1.199427 0.613108 0.057 Uiso 1 1 calc R . . . .
C13 C 0.0109(19) 1.174(2) 0.750(2) 0.059(12) Uani 1 1 d G U . . .
H13 H -0.071277 1.193633 0.757567 0.071 Uiso 1 1 calc R . . . .
C14 C 0.089(2) 1.1409(19) 0.8240(15) 0.045(10) Uani 1 1 d G U . . .
H14 H 0.059903 1.138573 0.882657 0.054 Uiso 1 1 calc R . . . .
C15 C 0.209(2) 1.1117(18) 0.8125(15) 0.036(9) Uani 1 1 d G U . . .
C9 C 0.381(4) 1.084(3) 0.700(4) 0.059(12) Uani 1 1 d . U . . .
H9 H 0.409160 1.087529 0.641633 0.070 Uiso 1 1 calc R . . . .
N2 N 0.663(2) 1.3936(16) 1.1891(16) 0.013(5) Uani 1 1 d . U . . .
N4 N 0.610(2) 0.6050(17) 0.3574(16) 0.015(5) Uani 1 1 d . U . . .
N6 N 0.331(2) 0.8891(16) 0.3143(15) 0.012(5) Uani 1 1 d . U . . .
N8 N 0.394(2) 0.1100(17) 1.1384(16) 0.015(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au4 3.0187(15) 1_565 ?
Au1 C1 1.99(3) . ?
Au1 C2 2.01(3) . ?
Au2 Au3 3.0182(15) . ?
Au2 C4 2.00(3) . ?
Au2 C3 1.99(3) . ?
Au3 C6 2.00(3) . ?
Au3 C5 1.97(3) . ?
Au4 C8 2.00(4) . ?
Au4 C7 1.98(3) . ?
Fe2 N12 2.05(2) . ?
Fe2 N11 2.05(2) . ?
Fe2 N5 1.97(3) . ?
Fe2 N7 1.97(3) . ?
Fe2 N2 2.00(2) 2_677 ?
Fe2 N4 1.97(2) 2_666 ?
Fe1 N1 2.13(3) . ?
Fe1 N3 2.11(2) . ?
Fe1 N10 2.16(2) . ?
Fe1 N9 2.15(3) . ?
Fe1 N6 2.10(2) 2_676 ?
Fe1 N8 2.07(2) 2_667 ?
C4 N4 1.16(4) . ?
N1 C1 1.13(4) . ?
N3 C3 1.14(4) . ?
N12 C36 1.39(4) . ?
N12 C44 1.41(4) . ?
C20 C21 1.37(4) . ?
C20 C19 1.41(4) . ?
N11 C35 1.36(4) . ?
N11 C27 1.34(4) . ?
C21 C22 1.38(5) . ?
C34 C35 1.34(4) . ?
C34 C33 1.40(4) . ?
N10 C18 1.28(4) . ?
N10 C26 1.39(4) . ?
N9 C17 1.39(5) . ?
N9 C9 1.42(6) . ?
C2 N2 1.12(4) . ?
C22 C23 1.35(5) . ?
C23 C24 1.43(4) . ?
C8 N8 1.17(4) . ?
C6 N6 1.16(4) . ?
C36 C37 1.47(4) . ?
C19 C18 1.43(4) . ?
C19 C24 1.43(4) . ?
N5 C5 1.19(4) . ?
C29 C30 1.36(4) . ?
C29 C28 1.40(4) . ?
C39 C40 1.3900 . ?
C39 C38 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C37 1.3900 . ?
C42 C43 1.33(5) . ?
C37 C38 1.3900 . ?
C30 C31 1.44(5) . ?
N7 C7 1.17(4) . ?
C33 C28 1.44(4) . ?
C33 C32 1.42(4) . ?
C28 C27 1.40(4) . ?
C32 C31 1.35(4) . ?
C16 C17 1.34(6) . ?
C16 C15 1.35(5) . ?
C25 C24 1.41(5) . ?
C25 C26 1.33(4) . ?
C44 C43 1.38(5) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 C9 1.55(5) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?

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 Au4 91.9(8) . 1_565 ?
C1 Au1 C2 177.5(11) . . ?
C2 Au1 Au4 85.9(8) . 1_565 ?
C4 Au2 Au3 84.5(8) . . ?
C3 Au2 Au3 98.2(8) . . ?
C3 Au2 C4 176.7(11) . . ?
C6 Au3 Au2 85.3(9) . . ?
C5 Au3 Au2 92.6(9) . . ?
C5 Au3 C6 177.3(13) . . ?
C8 Au4 Au1 81.6(10) . 1_545 ?
C7 Au4 Au1 102.2(8) . 1_545 ?
C7 Au4 C8 176.1(13) . . ?
N12 Fe2 N11 179.0(10) . . ?
N5 Fe2 N12 88.6(10) . . ?
N5 Fe2 N11 91.5(10) . . ?
N5 Fe2 N2 90.1(10) . 2_677 ?
N7 Fe2 N12 91.5(10) . . ?
N7 Fe2 N11 88.4(9) . . ?
N7 Fe2 N5 178.8(11) . . ?
N7 Fe2 N2 91.1(10) . 2_677 ?
N2 Fe2 N12 89.7(9) 2_677 . ?
N2 Fe2 N11 89.3(9) 2_677 . ?
N4 Fe2 N12 92.3(10) 2_666 . ?
N4 Fe2 N11 88.8(10) 2_666 . ?
N4 Fe2 N5 89.6(10) 2_666 . ?
N4 Fe2 N7 89.2(10) 2_666 . ?
N4 Fe2 N2 178.0(10) 2_666 2_677 ?
N1 Fe1 N10 90.7(9) . . ?
N1 Fe1 N9 88.4(9) . . ?
N3 Fe1 N1 177.9(9) . . ?
N3 Fe1 N10 87.4(9) . . ?
N3 Fe1 N9 93.6(9) . . ?
N9 Fe1 N10 178.6(10) . . ?
N6 Fe1 N1 91.2(9) 2_676 . ?
N6 Fe1 N3 89.5(9) 2_676 . ?
N6 Fe1 N10 88.4(9) 2_676 . ?
N6 Fe1 N9 90.6(10) 2_676 . ?
N8 Fe1 N1 88.5(9) 2_667 . ?
N8 Fe1 N3 90.7(9) 2_667 . ?
N8 Fe1 N10 89.5(9) 2_667 . ?
N8 Fe1 N9 91.4(10) 2_667 . ?
N8 Fe1 N6 177.9(9) 2_667 2_676 ?
N4 C4 Au2 177(2) . . ?
C1 N1 Fe1 165(2) . . ?
C3 N3 Fe1 164(2) . . ?
C36 N12 Fe2 123(2) . . ?
C36 N12 C44 119(3) . . ?
C44 N12 Fe2 118(2) . . ?
C21 C20 C19 119(3) . . ?
C35 N11 Fe2 124(2) . . ?
C27 N11 Fe2 118.7(19) . . ?
C27 N11 C35 117(3) . . ?
N1 C1 Au1 174(2) . . ?
C20 C21 C22 120(3) . . ?
N3 C3 Au2 177(2) . . ?
C35 C34 C33 120(3) . . ?
C18 N10 Fe1 119(2) . . ?
C18 N10 C26 118(2) . . ?
C26 N10 Fe1 123.3(19) . . ?
C17 N9 Fe1 119(2) . . ?
C17 N9 C9 123(4) . . ?
C9 N9 Fe1 118(3) . . ?
N2 C2 Au1 175(2) . . ?
C23 C22 C21 123(3) . . ?
C22 C23 C24 119(3) . . ?
N8 C8 Au4 177(3) . . ?
N6 C6 Au3 175(3) . . ?
N12 C36 C37 112(3) . . ?
C34 C35 N11 125(3) . . ?
C20 C19 C18 122(3) . . ?
C20 C19 C24 121(3) . . ?
C24 C19 C18 117(3) . . ?
C5 N5 Fe2 171(2) . . ?
C30 C29 C28 122(3) . . ?
N5 C5 Au3 171(3) . . ?
C40 C39 C38 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C43 C42 C41 120(3) . . ?
C43 C42 C37 120(3) . . ?
C42 C37 C36 126(2) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 C36 114(2) . . ?
C37 C38 C39 120.0 . . ?
N10 C18 C19 124(3) . . ?
C29 C30 C31 120(3) . . ?
C7 N7 Fe2 167(2) . . ?
C34 C33 C28 116(3) . . ?
C34 C33 C32 126(3) . . ?
C32 C33 C28 117(3) . . ?
N7 C7 Au4 174(3) . . ?
C29 C28 C33 120(3) . . ?
C29 C28 C27 122(3) . . ?
C27 C28 C33 118(3) . . ?
C31 C32 C33 122(3) . . ?
C32 C31 C30 120(3) . . ?
C17 C16 C15 117(4) . . ?
C26 C25 C24 121(3) . . ?
C16 C17 N9 127(4) . . ?
C23 C24 C19 117(3) . . ?
C25 C24 C23 126(3) . . ?
C25 C24 C19 117(3) . . ?
C25 C26 N10 123(3) . . ?
N11 C27 C28 123(3) . . ?
C43 C44 N12 126(4) . . ?
C42 C43 C44 117(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 113(3) . . ?
C15 C10 C9 127(3) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C10 119(3) . . ?
C16 C15 C14 121(3) . . ?
C14 C15 C10 120.0 . . ?
N9 C9 C10 106(4) . . ?
C2 N2 Fe2 178(2) . 2_677 ?
C4 N4 Fe2 177(2) . 2_666 ?
C6 N6 Fe1 176(2) . 2_676 ?
C8 N8 Fe1 176(3) . 2_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
