# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_rt253_120k_2
_database_code_depnum_ccdc_archive 'CCDC 2166356'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_rt253_120k_2        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio
RESPONSE: This alert is related to the intrinsic disorder of the anthracene group
;
_vrf_PLAT230_rt253_120k_2        
;
PROBLEM: Hirshfeld Test Diff for    C13      --C14      .        9.5 s.u.
RESPONSE: This alert is related to the intrinsic disorder of the anthracene group
;
_vrf_PLAT241_rt253_120k_2        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C13 Check
RESPONSE: This alert is related to the intrinsic disorder of the anthracene group
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:00 PM
# end Validation Reply Form

_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8[BrC6H5]'
_chemical_formula_sum            'C42 H26 Ag2 Fe N6'
_chemical_formula_weight         886.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Ag Ag -0.8971 1.1015 '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      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, 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+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.3261(7)
_cell_length_b                   22.2063(9)
_cell_length_c                   14.6300(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4654.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    120.05(10)
_cell_measurement_theta_max      27.4400
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6578
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.923
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  27.00   1.00   20.00    --  -15.04 -99.00 120.00   36
  2  ω    -20.00  18.00   1.00   20.00    --   15.83 -57.00 120.00   38
  3  ω      9.00  79.00   1.00   20.00    --   15.83  57.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170674000
_diffrn_orient_matrix_UB_12      -0.0299425000
_diffrn_orient_matrix_UB_13      -0.0024128000
_diffrn_orient_matrix_UB_21      -0.0448579000
_diffrn_orient_matrix_UB_22      0.0110588000
_diffrn_orient_matrix_UB_23      -0.0118730000
_diffrn_orient_matrix_UB_31      0.0122035000
_diffrn_orient_matrix_UB_32      -0.0012606000
_diffrn_orient_matrix_UB_33      -0.0469282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.677
_reflns_Friedel_fraction_max     0.529
_reflns_number_gt                3488
_reflns_number_total             3919
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 1113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.6972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C6(H6), C13(H13), C12(H12), C11(H11), C10(H10),
 C20(H20), C19(H19), C18(H18), C17(H17), C15(H15)
3.b Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10)
;
_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
Ag1 Ag 0.50394(4) 0.72477(2) 0.44395(5) 0.03061(16) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.750000 0.69308(12) 0.0129(2) Uani 1 2 d S T P . .
N1 N 0.3424(5) 0.7400(2) 0.5927(4) 0.0165(13) Uani 1 1 d . . . . .
N3 N 0.2257(3) 0.66099(17) 0.6830(4) 0.0120(9) Uani 1 1 d . . . . .
C2 C 0.3928(5) 0.7307(3) 0.8423(6) 0.0247(17) Uani 1 1 d . . . . .
N2 N 0.3474(4) 0.7387(2) 0.7794(4) 0.0163(13) Uani 1 1 d . . . . .
C7 C 0.1390(4) 0.6387(2) 0.6850(6) 0.0196(12) Uani 1 1 d . . . . .
H7 H 0.088079 0.665899 0.689909 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2982(4) 0.6200(2) 0.6843(5) 0.0236(13) Uani 1 1 d . . . . .
H3 H 0.360479 0.634387 0.688750 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2824(4) 0.5577(2) 0.6794(4) 0.0184(13) Uani 1 1 d . . . . .
H4 H 0.333696 0.530732 0.675256 0.022 Uiso 1 1 calc R U . . .
C6 C 0.1203(4) 0.5775(2) 0.6804(5) 0.0187(14) Uani 1 1 d . . . . .
H6 H 0.057296 0.564449 0.677119 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1905(5) 0.5352(2) 0.6805(5) 0.0241(14) Uani 1 1 d . . . . .
C9 C 0.1937(4) 0.4369(2) 0.5900(3) 0.0346(18) Uani 1 1 d G . . . .
C14 C 0.1730(4) 0.3758(2) 0.5861(3) 0.0347(18) Uani 1 1 d G . . . .
C13 C 0.1969(5) 0.34255(19) 0.5091(4) 0.116(5) Uani 1 1 d G . . . .
H13 H 0.182711 0.300797 0.506372 0.139 Uiso 1 1 calc R U . . .
C12 C 0.2416(5) 0.3704(3) 0.4361(4) 0.055(2) Uani 1 1 d G . . . .
H12 H 0.257974 0.347603 0.383476 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2624(5) 0.4314(3) 0.4400(4) 0.087(4) Uani 1 1 d G . . . .
H11 H 0.292922 0.450444 0.390156 0.105 Uiso 1 1 calc R U . . .
C10 C 0.2384(5) 0.4647(2) 0.5170(4) 0.074(3) Uani 1 1 d G . . . .
H10 H 0.252608 0.506479 0.519731 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1727(5) 0.4698(3) 0.6731(4) 0.0254(16) Uani 1 1 d . . . . .
C1 C 0.4087(5) 0.7326(3) 0.5450(5) 0.0202(16) Uani 1 1 d . . . . .
C20 C 0.1099(5) 0.4690(3) 0.8328(5) 0.0352(18) Uani 1 1 d . . . . .
H20 H 0.120700 0.510931 0.840597 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0743(8) 0.4355(4) 0.9029(7) 0.068(3) Uani 1 1 d . . . . .
H19 H 0.067011 0.453396 0.961467 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0484(8) 0.3756(5) 0.8902(7) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.013018 0.355847 0.936221 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0712(7) 0.3464(4) 0.8176(7) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.062905 0.303966 0.815021 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1307(6) 0.4408(3) 0.7484(5) 0.0325(17) Uani 1 1 d . . . . .
C15 C 0.1281(6) 0.3487(4) 0.6592(6) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.109536 0.307857 0.652441 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1082(7) 0.3773(4) 0.7425(7) 0.047(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.102(8) 4_654 ?
Ag1 C1 2.019(7) . ?
Fe1 N1 1.989(6) 6_565 ?
Fe1 N1 1.989(6) . ?
Fe1 N3 2.012(4) . ?
Fe1 N3 2.012(4) 6_565 ?
Fe1 N2 1.899(6) . ?
Fe1 N2 1.899(6) 6_565 ?
N1 C1 1.191(9) . ?
N3 C7 1.338(7) . ?
N3 C3 1.381(7) . ?
C2 N2 1.141(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(8) . ?
C5 C8 1.480(8) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C9 C8 1.449(7) . ?
C14 C13 1.3900 . ?
C14 C15 1.386(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C8 C21 1.410(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.366(11) . ?
C20 C21 1.416(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.286(13) . ?
C17 H17 0.9500 . ?
C17 C16 1.400(13) . ?
C21 C16 1.450(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(11) . ?

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 Ag1 C2 171.2(2) . 4_654 ?
N1 Fe1 N1 84.8(4) 6_565 . ?
N1 Fe1 N3 86.6(2) 6_565 . ?
N1 Fe1 N3 87.2(2) 6_565 6_565 ?
N1 Fe1 N3 86.6(2) . 6_565 ?
N1 Fe1 N3 87.2(2) . . ?
N3 Fe1 N3 171.6(3) . 6_565 ?
N2 Fe1 N1 174.1(3) 6_565 . ?
N2 Fe1 N1 89.3(2) 6_565 6_565 ?
N2 Fe1 N1 174.1(3) . 6_565 ?
N2 Fe1 N1 89.3(2) . . ?
N2 Fe1 N3 92.7(2) . . ?
N2 Fe1 N3 92.6(2) 6_565 6_565 ?
N2 Fe1 N3 93.0(2) 6_565 . ?
N2 Fe1 N3 93.0(2) . 6_565 ?
N2 Fe1 N2 96.6(4) 6_565 . ?
C1 N1 Fe1 168.3(6) . . ?
C7 N3 Fe1 121.5(3) . . ?
C7 N3 C3 117.0(4) . . ?
C3 N3 Fe1 121.1(3) . . ?
N2 C2 Ag1 169.1(7) . 4_655 ?
C2 N2 Fe1 167.5(6) . . ?
N3 C7 H7 118.6 . . ?
N3 C7 C6 122.7(5) . . ?
C6 C7 H7 118.6 . . ?
N3 C3 H3 119.1 . . ?
N3 C3 C4 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.1 . . ?
C4 C5 C8 120.6(5) . . ?
C6 C5 C4 116.2(5) . . ?
C6 C5 C8 123.0(6) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 118.8(4) . . ?
C10 C9 C8 121.1(4) . . ?
C9 C14 C13 120.0 . . ?
C15 C14 C9 119.4(5) . . ?
C15 C14 C13 120.6(5) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C8 C5 121.3(5) . . ?
C21 C8 C5 117.7(5) . . ?
C21 C8 C9 120.9(5) . . ?
N1 C1 Ag1 168.7(6) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.3(9) . . ?
C18 C19 H19 119.4 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(10) . . ?
C17 C18 H18 119.2 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(9) . . ?
C16 C17 H17 120.1 . . ?
C8 C21 C20 124.7(6) . . ?
C8 C21 C16 119.5(7) . . ?
C20 C21 C16 115.8(7) . . ?
C14 C15 H15 117.7 . . ?
C14 C15 C16 124.6(7) . . ?
C16 C15 H15 117.7 . . ?
C17 C16 C21 120.9(9) . . ?
C17 C16 C15 122.5(8) . . ?
C15 C16 C21 116.5(8) . . ?

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
Ag1 C2 N2 Fe1 -156.6(18) 4_655 . . . ?
Fe1 N1 C1 Ag1 -172.1(13) . . . . ?
Fe1 N3 C7 C6 -178.4(6) . . . . ?
Fe1 N3 C3 C4 178.6(6) . . . . ?
N1 Fe1 N2 C2 -166(3) . . . . ?
N3 Fe1 N2 C2 107(3) 6_565 . . . ?
N3 Fe1 N2 C2 -79(3) . . . . ?
N3 C7 C6 C5 5.1(13) . . . . ?
N3 C3 C4 C5 -5.3(11) . . . . ?
N2 Fe1 N2 C2 14(3) 6_565 . . . ?
C7 N3 C3 C4 5.9(11) . . . . ?
C7 C6 C5 C4 -4.1(11) . . . . ?
C7 C6 C5 C8 -178.3(6) . . . . ?
C3 N3 C7 C6 -5.8(12) . . . . ?
C3 C4 C5 C6 4.2(10) . . . . ?
C3 C4 C5 C8 178.6(6) . . . . ?
C4 C5 C8 C9 -66.8(9) . . . . ?
C4 C5 C8 C21 115.9(7) . . . . ?
C6 C5 C8 C9 107.2(8) . . . . ?
C6 C5 C8 C21 -70.1(10) . . . . ?
C5 C8 C21 C20 -4.4(11) . . . . ?
C5 C8 C21 C16 177.2(7) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C14 C15 C16 -5.7(11) . . . . ?
C9 C8 C21 C20 178.3(7) . . . . ?
C9 C8 C21 C16 -0.1(11) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 C8 C5 -178.1(5) . . . . ?
C14 C9 C8 C21 -0.9(9) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C15 C16 C17 -173.4(8) . . . . ?
C14 C15 C16 C21 4.6(13) . . . . ?
C13 C14 C15 C16 174.5(7) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C15 -179.8(6) . . . . ?
C10 C9 C8 C5 5.4(8) . . . . ?
C10 C9 C8 C21 -177.4(5) . . . . ?
C8 C9 C14 C13 -176.6(6) . . . . ?
C8 C9 C14 C15 3.6(7) . . . . ?
C8 C9 C10 C11 176.5(6) . . . . ?
C8 C21 C16 C17 176.5(8) . . . . ?
C8 C21 C16 C15 -1.6(11) . . . . ?
C20 C19 C18 C17 12.0(18) . . . . ?
C20 C21 C16 C17 -2.1(12) . . . . ?
C20 C21 C16 C15 179.8(8) . . . . ?
C19 C20 C21 C8 -176.1(8) . . . . ?
C19 C20 C21 C16 2.4(12) . . . . ?
C19 C18 C17 C16 -11.5(18) . . . . ?
C18 C17 C16 C21 6.7(15) . . . . ?
C18 C17 C16 C15 -175.3(10) . . . . ?
C21 C20 C19 C18 -7.1(15) . . . . ?
C15 C14 C13 C12 179.8(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 538 electrons were 
found in a volume of 1676Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.8[BrC6H5] per Asymmetric Unit 
which account for 547 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 0.338 -0.471 -0.751 1648.1 538.0 '7.2 BrC6H5'
2 0.000 0.500 0.063 7.4 0.0 ?
3 0.000 0.500 0.563 7.4 0.0 ?
4 0.500 0.000 0.063 7.4 0.0 ?
5 0.500 0.000 0.563 7.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.925
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)

####################################################################### 
# 
# 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_rt253_280k
_database_code_depnum_ccdc_archive 'CCDC 2166357'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8[BrC6H5]'
_chemical_formula_sum            'C52.80 H35 Ag2 Br1.80 Fe N6'
_chemical_formula_weight         1168.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_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           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, 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+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.7990(7)
_cell_length_b                   22.3435(10)
_cell_length_c                   15.0463(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4975.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    279.95(10)
_cell_measurement_theta_max      23.2210
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2307
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6968
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.656
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.973
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  17.00   1.00   17.50    --  -15.04 -99.00 120.00   25
  2  ω    -80.00   6.00   1.00   17.50    --  -15.04 -57.00 150.00   86
  3  ω    -13.00  17.00   1.00   17.50    --  -15.04  19.00 -60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0186457000
_diffrn_orient_matrix_UB_12      0.0290607000
_diffrn_orient_matrix_UB_13      -0.0040814000
_diffrn_orient_matrix_UB_21      0.0422471000
_diffrn_orient_matrix_UB_22      -0.0126004000
_diffrn_orient_matrix_UB_23      -0.0124753000
_diffrn_orient_matrix_UB_31      -0.0133182500
_diffrn_orient_matrix_UB_32      0.0008749500
_diffrn_orient_matrix_UB_33      -0.0452375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_full    0.558
_reflns_Friedel_fraction_max     0.434
_reflns_number_gt                2860
_reflns_number_total             3943
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C10(H10), C3(H3), C7(H7), C4(H4), C6(H6),
 C15(H15), C17(H17), C20(H20), C19(H19), C18(H18)
3.b Fitted hexagon refined as free rotating group:
 C9(C14,C13,C12,C11,C10), C17(C16,C21,C20,C19,C18)
;
_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
Ag1 Ag 0.50608(5) 0.72032(2) 0.35610(6) 0.05354(19) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.750000 0.60053(12) 0.0278(3) Uani 1 2 d S T P . .
N3 N 0.2204(4) 0.6522(2) 0.5967(5) 0.0383(12) Uani 1 1 d . . . . .
N1 N 0.3525(5) 0.7384(4) 0.5016(4) 0.0407(19) Uani 1 1 d . . . . .
C2 C 0.6039(7) 0.7269(5) 0.2542(6) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.6505(5) 0.7324(3) 0.1977(4) 0.0421(19) Uani 1 1 d . . . . .
C8 C 0.1637(5) 0.4630(3) 0.5851(5) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.1850(5) 0.5290(3) 0.5893(5) 0.0409(18) Uani 1 1 d . . . . .
C9 C 0.1816(5) 0.4316(3) 0.5073(4) 0.059(2) Uani 1 1 d G . . . .
C14 C 0.1610(5) 0.3709(3) 0.5067(5) 0.073(3) Uani 1 1 d G . . . .
C13 C 0.1810(6) 0.3364(3) 0.4323(6) 0.126(5) Uani 1 1 d G . . . .
H13 H 0.167278 0.295798 0.431831 0.151 Uiso 1 1 calc R U . . .
C12 C 0.2215(5) 0.3627(4) 0.3586(5) 0.112(4) Uani 1 1 d G . . . .
H12 H 0.234888 0.339603 0.308864 0.134 Uiso 1 1 calc R U . . .
C11 C 0.2420(5) 0.4234(4) 0.3593(4) 0.107(4) Uani 1 1 d G . . . .
H11 H 0.269150 0.440923 0.310010 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2221(5) 0.4578(3) 0.4337(5) 0.092(4) Uani 1 1 d G . . . .
H10 H 0.235803 0.498438 0.434124 0.110 Uiso 1 1 calc R U . . .
C3 C 0.2874(4) 0.6110(3) 0.6032(6) 0.0464(16) Uani 1 1 d . . . . .
H3 H 0.346168 0.623803 0.614139 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1362(5) 0.6326(3) 0.5896(6) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.088978 0.660056 0.587531 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2703(5) 0.5502(3) 0.5938(6) 0.0466(17) Uani 1 1 d . . . . .
H4 H 0.318502 0.523561 0.590514 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1166(5) 0.5706(3) 0.5850(5) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.057077 0.557922 0.579118 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4094(7) 0.7282(4) 0.4529(5) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.1202(7) 0.3443(4) 0.5728(7) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.101911 0.304659 0.566696 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0644(5) 0.3451(2) 0.7246(7) 0.121(5) Uani 1 1 d G . . . .
H17 H 0.049556 0.304804 0.720189 0.145 Uiso 1 1 calc R U . . .
C16 C 0.1037(5) 0.3745(3) 0.6529(5) 0.075(3) Uani 1 1 d G . . . .
C21 C 0.1258(4) 0.4348(3) 0.6596(4) 0.050(2) Uani 1 1 d G . . . .
C20 C 0.1088(5) 0.4657(2) 0.7380(5) 0.070(3) Uani 1 1 d G . . . .
H20 H 0.123596 0.506042 0.742409 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0695(5) 0.4364(4) 0.8097(4) 0.118(4) Uani 1 1 d G . . . .
H19 H 0.058047 0.457055 0.862101 0.141 Uiso 1 1 calc R U . . .
C18 C 0.0473(5) 0.3761(4) 0.8030(5) 0.118(5) Uani 1 1 d G . . . .
H18 H 0.021027 0.356436 0.850993 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.114(11) . ?
Ag1 C1 2.049(9) . ?
Fe1 N3 2.229(5) 6_565 ?
Fe1 N3 2.229(5) . ?
Fe1 N1 2.140(8) . ?
Fe1 N1 2.140(8) 6_565 ?
Fe1 N2 2.112(8) 7_465 ?
Fe1 N2 2.112(8) 4_655 ?
N3 C3 1.356(7) . ?
N3 C7 1.326(8) . ?
N1 C1 1.140(9) . ?
C2 N2 1.101(9) . ?
C8 C5 1.510(9) . ?
C8 C9 1.390(8) . ?
C8 C21 1.402(9) . ?
C5 C4 1.350(9) . ?
C5 C6 1.375(9) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 C13 1.3900 . ?
C14 C15 1.307(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.390(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.416(8) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.403(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C17 C18 1.3900 . ?
C16 C21 1.3900 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 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 Ag1 C2 171.0(2) . . ?
N3 Fe1 N3 177.0(4) 6_565 . ?
N1 Fe1 N3 87.8(3) 6_565 . ?
N1 Fe1 N3 87.8(3) . 6_565 ?
N1 Fe1 N3 90.2(3) 6_565 6_565 ?
N1 Fe1 N3 90.2(3) . . ?
N1 Fe1 N1 91.9(4) 6_565 . ?
N2 Fe1 N3 93.6(3) 7_465 . ?
N2 Fe1 N3 93.6(3) 4_655 6_565 ?
N2 Fe1 N3 88.4(3) 4_655 . ?
N2 Fe1 N3 88.4(3) 7_465 6_565 ?
N2 Fe1 N1 176.2(4) 7_465 . ?
N2 Fe1 N1 88.00(18) 4_655 . ?
N2 Fe1 N1 176.2(4) 4_655 6_565 ?
N2 Fe1 N1 88.00(18) 7_465 6_565 ?
N2 Fe1 N2 92.4(4) 4_655 7_465 ?
C3 N3 Fe1 121.3(4) . . ?
C7 N3 Fe1 120.7(5) . . ?
C7 N3 C3 118.0(5) . . ?
C1 N1 Fe1 174.3(7) . . ?
N2 C2 Ag1 175.1(9) . . ?
C2 N2 Fe1 172.6(8) . 7_564 ?
C9 C8 C5 119.3(7) . . ?
C9 C8 C21 121.4(6) . . ?
C21 C8 C5 119.3(7) . . ?
C4 C5 C8 122.6(7) . . ?
C4 C5 C6 117.0(6) . . ?
C6 C5 C8 120.3(7) . . ?
C14 C9 C8 117.2(6) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 122.7(6) . . ?
C13 C14 C9 120.0 . . ?
C15 C14 C9 122.6(7) . . ?
C15 C14 C13 117.3(7) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C3 H3 119.2 . . ?
N3 C3 C4 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
N3 C7 H7 119.4 . . ?
N3 C7 C6 121.3(7) . . ?
C6 C7 H7 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
N1 C1 Ag1 172.1(8) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(8) . . ?
C16 C15 H15 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C15 119.1(7) . . ?
C16 C21 C8 118.2(6) . . ?
C16 C21 C20 120.0 . . ?
C20 C21 C8 121.8(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?

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 N3 C3 C4 -174.8(7) . . . . ?
Fe1 N3 C7 C6 178.6(6) . . . . ?
N3 C3 C4 C5 -8.7(17) . . . . ?
N3 C7 C6 C5 1.0(14) . . . . ?
C8 C5 C4 C3 -175.9(9) . . . . ?
C8 C5 C6 C7 179.5(7) . . . . ?
C8 C9 C14 C13 -177.1(6) . . . . ?
C8 C9 C14 C15 5.2(8) . . . . ?
C8 C9 C10 C11 177.0(7) . . . . ?
C8 C21 C20 C19 178.7(7) . . . . ?
C5 C8 C9 C14 179.9(6) . . . . ?
C5 C8 C9 C10 2.8(9) . . . . ?
C5 C8 C21 C16 177.6(5) . . . . ?
C5 C8 C21 C20 -1.2(9) . . . . ?
C9 C8 C5 C4 -72.4(12) . . . . ?
C9 C8 C5 C6 105.0(9) . . . . ?
C9 C8 C21 C16 -2.0(10) . . . . ?
C9 C8 C21 C20 179.2(6) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C14 C15 C16 -7.1(12) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C15 C16 C17 -176.7(7) . . . . ?
C14 C15 C16 C21 4.2(12) . . . . ?
C13 C14 C15 C16 175.2(6) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C15 -177.7(8) . . . . ?
C3 N3 C7 C6 -2.6(14) . . . . ?
C7 N3 C3 C4 6.4(15) . . . . ?
C4 C5 C6 C7 -3.0(13) . . . . ?
C6 C5 C4 C3 6.6(15) . . . . ?
C15 C14 C13 C12 177.8(8) . . . . ?
C15 C16 C21 C8 0.3(8) . . . . ?
C15 C16 C21 C20 179.1(8) . . . . ?
C17 C16 C21 C8 -178.8(7) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C21 C8 C5 C4 108.0(10) . . . . ?
C21 C8 C5 C6 -74.6(11) . . . . ?
C21 C8 C9 C14 -0.5(10) . . . . ?
C21 C8 C9 C10 -177.6(5) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C18 C17 C16 C15 -179.1(8) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 556 electrons were 
found in a volume of 1846Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.8[BrC6H5] per Asymmetric Unit 
which account for 547 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 0.109 -0.170 -0.306 1845.6 555.5 '7.2 BrC6H5'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)

####################################################################### 
# 
# 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_rt253_192k
_database_code_depnum_ccdc_archive 'CCDC 2166358'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rt253_192k          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:00 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H52 Ag4 Fe2 N12, 1.8[BrC6H5]'
_chemical_formula_sum            'C52.80 H35 Ag2 Br1.80 Fe N6'
_chemical_formula_weight         1168.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_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           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'

_cell_length_a                   14.8634(6)
_cell_length_b                   14.5587(8)
_cell_length_c                   22.2457(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4813.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    192.00(10)
_cell_measurement_theta_max      24.9100
_cell_measurement_theta_min      3.5980
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2307
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13120
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.058
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      192.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  26.00   1.00   17.50    --  -15.04 -99.00 120.00   35
  2  ω    -22.00  17.00   1.00   17.50    --   15.83 -57.00 120.00   39
  3  ω      7.00  77.00   1.00   17.50    --   15.83  57.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024043000
_diffrn_orient_matrix_UB_12      0.0191591000
_diffrn_orient_matrix_UB_13      0.0292749000
_diffrn_orient_matrix_UB_21      -0.0117587000
_diffrn_orient_matrix_UB_22      0.0431783000
_diffrn_orient_matrix_UB_23      -0.0125077000
_diffrn_orient_matrix_UB_31      -0.0461847000
_diffrn_orient_matrix_UB_32      -0.0119813000
_diffrn_orient_matrix_UB_33      0.0016441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3089
_reflns_number_total             5168
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.064
_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)+(0.1098P)²+5.1486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2411
_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(C27) = Uanis(C33) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) =
Uanis(C32) = Uanis(C34) = Uanis(C35) = Uanis(C40) = Uanis(C36) = Uanis(C37) =
Uanis(C38) = Uanis(C39)
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) =
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C21) = Uanis(C20) = Uanis(C19) =
Uanis(C18) = Uanis(C17)
3. Others
 Fixed Sof: C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5)
 C13(0.5) H13(0.5) C14(0.5) C15(0.5) H15(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) C16(0.5) C27(0.5)
 C32(0.5) H32(0.5) C33(0.5) C28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5)
 C31(0.5) H31(0.5) C34(0.5) H34(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5)
 C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) C35(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C32(H32), C29(H29), C30(H30), C31(H31), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39)
4.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C17(C18,C19,C20,C21,C16), C32(C33,C28,C29,C30,C31),
 C36(C37,C38,C39,C40,C35)
;
_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
Ag Ag 0.24888(3) 0.74309(4) 0.52826(3) 0.0490(3) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0186(4) Uani 1 4 d S T P . .
Fe2 Fe 0.000000 0.500000 0.500000 0.0189(4) Uani 1 4 d S T P . .
N1 N 0.4007(3) 0.8961(4) 0.5141(2) 0.0339(12) Uani 1 1 d . . . . .
N2 N 0.0935(3) 0.5933(3) 0.5126(2) 0.0263(11) Uani 1 1 d . . . . .
N3 N 0.500000 0.9733(5) 0.4027(3) 0.0269(15) Uani 1 2 d S T P . .
N4 N 0.000000 0.5276(5) 0.4100(3) 0.0238(15) Uani 1 2 d S T P B .
C1 C 0.3482(4) 0.8419(5) 0.5216(3) 0.0419(17) Uani 1 1 d . . . . .
C2 C 0.1476(4) 0.6457(5) 0.5204(3) 0.0366(15) Uani 1 1 d . . . . .
C3 C 0.500000 1.0408(6) 0.3629(4) 0.0306(19) Uani 1 2 d S T P . .
H3 H 0.500000 1.100886 0.377178 0.037 Uiso 1 2 calc R U P . .
C4 C 0.500000 1.0274(6) 0.3012(4) 0.035(2) Uani 1 2 d S T P . .
H4 H 0.500000 1.077245 0.275076 0.042 Uiso 1 2 calc R U P . .
C5 C 0.500000 0.9395(6) 0.2795(4) 0.036(2) Uani 1 2 d S T P A .
C6 C 0.500000 0.8715(7) 0.3197(4) 0.048(3) Uani 1 2 d S T P . .
H6 H 0.500000 0.810975 0.306404 0.057 Uiso 1 2 calc R U P . .
C7 C 0.500000 0.8895(6) 0.3813(4) 0.040(2) Uani 1 2 d S T P . .
H7 H 0.500000 0.840350 0.408017 0.048 Uiso 1 2 calc R U P . .
C8 C 0.500000 0.9183(8) 0.2126(5) 0.0534(10) Uani 1 2 d S T P . .
C9 C 0.5931(5) 0.9393(7) 0.1793(4) 0.0534(10) Uani 0.5 1 d G . P A -1
C10 C 0.6667(6) 0.9807(7) 0.2067(3) 0.0534(10) Uani 0.5 1 d G . P A -1
H10 H 0.664616 0.995468 0.247330 0.064 Uiso 0.5 1 calc R U P A -1
C11 C 0.7434(5) 1.0002(7) 0.1733(4) 0.0534(10) Uani 0.5 1 d G . P A -1
H11 H 0.792632 1.027915 0.191569 0.064 Uiso 0.5 1 calc R U P A -1
C12 C 0.7465(5) 0.9782(7) 0.1125(4) 0.0534(10) Uani 0.5 1 d G . P A -1
H12 H 0.797770 0.991165 0.090149 0.064 Uiso 0.5 1 calc R U P A -1
C13 C 0.6728(6) 0.9367(7) 0.0851(3) 0.0534(10) Uani 0.5 1 d G . P A -1
H13 H 0.674891 0.921966 0.044490 0.064 Uiso 0.5 1 calc R U P A -1
C14 C 0.5961(5) 0.9173(7) 0.1186(4) 0.0534(10) Uani 0.5 1 d G . P A -1
C15 C 0.5237(8) 0.8761(10) 0.0919(5) 0.0534(10) Uani 0.5 1 d . . P A -1
H15 H 0.529088 0.857085 0.052172 0.064 Uiso 0.5 1 calc R U P A -1
C17 C 0.3678(6) 0.8251(7) 0.0913(3) 0.0534(10) Uani 0.5 1 d G . P A -1
H17 H 0.371757 0.811854 0.050444 0.064 Uiso 0.5 1 calc R U P A -1
C18 C 0.2881(5) 0.8087(7) 0.1221(4) 0.0534(10) Uani 0.5 1 d G . P A -1
H18 H 0.238653 0.784556 0.101903 0.064 Uiso 0.5 1 calc R U P A -1
C19 C 0.2822(5) 0.8285(7) 0.1831(4) 0.0534(10) Uani 0.5 1 d G . P A -1
H19 H 0.228820 0.817539 0.203723 0.064 Uiso 0.5 1 calc R U P A -1
C20 C 0.3560(6) 0.8646(7) 0.2133(3) 0.0534(10) Uani 0.5 1 d G . P A -1
H20 H 0.352091 0.877821 0.254083 0.064 Uiso 0.5 1 calc R U P A -1
C21 C 0.4358(5) 0.8810(7) 0.1824(4) 0.0534(10) Uani 0.5 1 d G . P A -1
C16 C 0.4417(5) 0.8612(8) 0.1214(4) 0.0534(10) Uani 0.5 1 d G . P A -1
C22 C 0.000000 0.6120(6) 0.3883(4) 0.0305(19) Uani 1 2 d S T P . .
H22 H 0.000000 0.660673 0.415369 0.037 Uiso 1 2 calc R U P . .
C23 C 0.000000 0.6318(7) 0.3281(4) 0.044(2) Uani 1 2 d S T P B .
H23 H 0.000000 0.692642 0.315374 0.053 Uiso 1 2 calc R U P . .
C24 C 0.000000 0.5628(7) 0.2870(4) 0.039(2) Uani 1 2 d S T P . .
C25 C 0.000000 0.4731(7) 0.3087(4) 0.040(2) Uani 1 2 d S T P B .
H25 H 0.000000 0.423687 0.282220 0.048 Uiso 1 2 calc R U P . .
C26 C 0.000000 0.4584(6) 0.3703(4) 0.032(2) Uani 1 2 d S T P . .
H26 H 0.000000 0.398339 0.384501 0.039 Uiso 1 2 calc R U P B .
C27 C -0.0122(14) 0.5840(9) 0.2209(5) 0.0588(12) Uani 0.5 1 d . . P B -2
C32 C 0.1211(7) 0.6835(7) 0.0969(3) 0.0588(12) Uani 0.5 1 d G . P B -2
H32 H 0.114676 0.697464 0.056367 0.071 Uiso 0.5 1 calc R U P B -2
C33 C 0.0501(5) 0.6443(8) 0.1284(4) 0.0588(12) Uani 0.5 1 d G . P B -2
C28 C 0.0598(6) 0.6234(7) 0.1890(4) 0.0588(12) Uani 0.5 1 d G . P B -2
C29 C 0.1405(7) 0.6418(7) 0.2182(3) 0.0588(12) Uani 0.5 1 d G . P B -2
H29 H 0.146949 0.627851 0.258764 0.071 Uiso 0.5 1 calc R U P B -2
C30 C 0.2115(5) 0.6811(8) 0.1867(4) 0.0588(12) Uani 0.5 1 d G . P B -2
H30 H 0.265545 0.693362 0.206236 0.071 Uiso 0.5 1 calc R U P B -2
C31 C 0.2019(6) 0.7019(7) 0.1261(4) 0.0588(12) Uani 0.5 1 d G . P B -2
H31 H 0.249410 0.728169 0.105038 0.071 Uiso 0.5 1 calc R U P B -2
C34 C -0.0302(9) 0.6257(11) 0.1001(6) 0.0588(12) Uani 0.5 1 d . . P B -2
H34 H -0.036029 0.643223 0.060121 0.071 Uiso 0.5 1 calc R U P B -2
C36 C -0.1788(7) 0.5605(7) 0.0937(3) 0.0588(12) Uani 0.5 1 d G . P B -2
H36 H -0.181981 0.575566 0.053091 0.071 Uiso 0.5 1 calc R U P B -2
C37 C -0.2503(6) 0.5155(7) 0.1212(4) 0.0588(12) Uani 0.5 1 d G . P B -2
H37 H -0.301246 0.500494 0.099053 0.071 Uiso 0.5 1 calc R U P B -2
C38 C -0.2455(6) 0.4930(7) 0.1818(4) 0.0588(12) Uani 0.5 1 d G . P B -2
H38 H -0.293316 0.462900 0.200260 0.071 Uiso 0.5 1 calc R U P B -2
C39 C -0.1693(7) 0.5154(7) 0.2149(3) 0.0588(12) Uani 0.5 1 d G . P B -2
H39 H -0.166121 0.500378 0.255506 0.071 Uiso 0.5 1 calc R U P B -2
C40 C -0.0978(6) 0.5604(8) 0.1874(4) 0.0588(12) Uani 0.5 1 d G . P B -2
C35 C -0.1026(6) 0.5830(7) 0.1268(4) 0.0588(12) Uani 0.5 1 d G . 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
Ag C1 2.067(6) . ?
Ag C2 2.075(6) . ?
Fe1 N1 2.137(5) 8_655 ?
Fe1 N1 2.137(5) 5_676 ?
Fe1 N1 2.137(5) . ?
Fe1 N1 2.137(5) 4_576 ?
Fe1 N3 2.200(6) . ?
Fe1 N3 2.200(6) 5_676 ?
Fe2 N2 1.964(5) . ?
Fe2 N2 1.964(5) 5_566 ?
Fe2 N2 1.964(5) 8 ?
Fe2 N2 1.964(5) 4_566 ?
Fe2 N4 2.042(6) 5_566 ?
Fe2 N4 2.042(6) . ?
N1 C1 1.121(8) . ?
N2 C2 1.122(7) . ?
N3 C3 1.322(10) . ?
N3 C7 1.310(11) . ?
N4 C22 1.321(10) . ?
N4 C26 1.340(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(12) . ?
C5 C6 1.334(12) . ?
C5 C8 1.520(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.598(8) . ?
C8 C21 1.288(9) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.367(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 C16 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(13) . ?
C24 C25 1.392(13) . ?
C24 C27 1.513(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(18) . ?
C27 C40 1.515(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C33 C28 1.3900 . ?
C33 C34 1.376(14) . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.376(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 C35 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 Ag C2 170.9(3) . . ?
N1 Fe1 N1 87.4(3) . 8_655 ?
N1 Fe1 N1 92.6(3) . 4_576 ?
N1 Fe1 N1 87.4(3) 5_676 4_576 ?
N1 Fe1 N1 92.6(3) 5_676 8_655 ?
N1 Fe1 N1 180.0 . 5_676 ?
N1 Fe1 N1 180.0 8_655 4_576 ?
N1 Fe1 N3 91.13(18) . . ?
N1 Fe1 N3 91.13(18) 4_576 5_676 ?
N1 Fe1 N3 88.87(18) 5_676 . ?
N1 Fe1 N3 91.13(18) 8_655 . ?
N1 Fe1 N3 88.87(18) 8_655 5_676 ?
N1 Fe1 N3 88.87(18) 4_576 . ?
N1 Fe1 N3 88.87(18) . 5_676 ?
N1 Fe1 N3 91.13(18) 5_676 5_676 ?
N3 Fe1 N3 180.0 . 5_676 ?
N2 Fe2 N2 89.9(3) . 4_566 ?
N2 Fe2 N2 89.9(3) 5_566 8 ?
N2 Fe2 N2 90.1(3) . 8 ?
N2 Fe2 N2 180.0 . 5_566 ?
N2 Fe2 N2 180.0(3) 8 4_566 ?
N2 Fe2 N2 90.1(3) 5_566 4_566 ?
N2 Fe2 N4 89.75(19) . 5_566 ?
N2 Fe2 N4 89.75(19) 8 5_566 ?
N2 Fe2 N4 90.25(19) 5_566 5_566 ?
N2 Fe2 N4 89.75(19) 5_566 . ?
N2 Fe2 N4 90.25(19) 8 . ?
N2 Fe2 N4 90.25(19) 4_566 5_566 ?
N2 Fe2 N4 90.25(19) . . ?
N2 Fe2 N4 89.75(19) 4_566 . ?
N4 Fe2 N4 180.0 5_566 . ?
C1 N1 Fe1 179.6(6) . . ?
C2 N2 Fe2 179.0(5) . . ?
C3 N3 Fe1 121.8(6) . . ?
C7 N3 Fe1 121.4(6) . . ?
C7 N3 C3 116.7(7) . . ?
C22 N4 Fe2 122.8(6) . . ?
C22 N4 C26 117.3(7) . . ?
C26 N4 Fe2 119.9(6) . . ?
N1 C1 Ag 175.5(6) . . ?
N2 C2 Ag 176.0(6) . . ?
N3 C3 H3 118.1 . . ?
N3 C3 C4 123.9(8) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 122.4(8) . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 C8 120.4(9) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(9) . . ?
C7 C6 H6 119.3 . . ?
N3 C7 C6 122.1(9) . . ?
N3 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C5 C8 C9 114.5(5) . . ?
C21 C8 C5 126.6(6) . . ?
C21 C8 C9 118.7(9) . . ?
C10 C9 C8 124.1(7) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 115.8(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C15 C14 C9 119.8(8) . . ?
C15 C14 C13 120.2(8) . . ?
C14 C15 H15 118.3 . . ?
C14 C15 C16 123.4(11) . . ?
C16 C15 H15 118.3 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C8 C21 C20 116.6(7) . . ?
C8 C21 C16 123.4(7) . . ?
C20 C21 C16 120.0 . . ?
C17 C16 C15 121.3(8) . . ?
C21 C16 C15 118.7(8) . . ?
C21 C16 C17 120.0 . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C23 123.6(8) . . ?
C23 C22 H22 118.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(9) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 117.4(9) . . ?
C23 C24 C27 120.2(9) . . ?
C25 C24 C27 121.9(9) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(9) . . ?
C26 C25 H25 120.4 . . ?
N4 C26 C25 122.4(8) . . ?
N4 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C24 C27 C40 122.2(12) . . ?
C28 C27 C24 118.9(13) . . ?
C28 C27 C40 118.9(10) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C34 C33 C32 120.6(9) . . ?
C34 C33 C28 119.4(9) . . ?
C33 C28 C27 120.0(9) . . ?
C29 C28 C27 120.0(9) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C34 H34 117.6 . . ?
C33 C34 C35 124.7(12) . . ?
C35 C34 H34 117.6 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C27 122.1(8) . . ?
C35 C40 C27 117.9(8) . . ?
C35 C40 C39 120.0 . . ?
C34 C35 C36 121.0(9) . . ?
C34 C35 C40 119.0(9) . . ?
C40 C35 C36 120.0 . . ?

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 N3 C3 C4 180.000(3) . . . . ?
Fe1 N3 C7 C6 180.000(3) . . . . ?
Fe2 N4 C22 C23 180.000(3) . . . . ?
Fe2 N4 C26 C25 180.000(2) . . . . ?
N3 C3 C4 C5 0.000(4) . . . . ?
N4 C22 C23 C24 0.000(4) . . . . ?
C3 N3 C7 C6 0.000(4) . . . . ?
C3 C4 C5 C6 0.000(4) . . . . ?
C3 C4 C5 C8 180.000(4) . . . . ?
C4 C5 C6 C7 0.000(4) . . . . ?
C4 C5 C8 C9 72.0(8) . . . . ?
C4 C5 C8 C21 -112.6(11) . . . . ?
C5 C6 C7 N3 0.000(4) . . . . ?
C5 C8 C9 C10 -5.3(12) . . . . ?
C5 C8 C9 C14 177.6(7) . . . . ?
C5 C8 C21 C20 5.1(14) . . . . ?
C5 C8 C21 C16 -178.0(8) . . . . ?
C6 C5 C8 C9 -108.0(8) . . . . ?
C6 C5 C8 C21 67.4(11) . . . . ?
C7 N3 C3 C4 0.000(4) . . . . ?
C8 C5 C6 C7 180.000(3) . . . . ?
C8 C9 C10 C11 -176.9(10) . . . . ?
C8 C9 C14 C13 177.2(9) . . . . ?
C8 C9 C14 C15 -3.1(11) . . . . ?
C8 C21 C16 C15 5.0(12) . . . . ?
C8 C21 C16 C17 -176.7(11) . . . . ?
C9 C8 C21 C20 -179.6(8) . . . . ?
C9 C8 C21 C16 -2.8(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C14 C15 C16 5.6(17) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C15 179.7(11) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 -179.7(11) . . . . ?
C13 C14 C15 C16 -174.7(10) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C15 C16 C17 175.3(9) . . . . ?
C14 C15 C16 C21 -6.3(17) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 C15 178.3(12) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C8 176.9(10) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C21 C16 C15 -178.3(12) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C21 C8 C9 C10 178.9(8) . . . . ?
C21 C8 C9 C14 1.8(13) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C22 N4 C26 C25 0.000(3) . . . . ?
C22 C23 C24 C25 0.000(3) . . . . ?
C22 C23 C24 C27 172.0(9) . . . . ?
C23 C24 C25 C26 0.000(3) . . . . ?
C23 C24 C27 C28 74.3(13) . . . . ?
C23 C24 C27 C40 -108.4(10) . . . . ?
C24 C25 C26 N4 0.000(3) . . . . ?
C24 C27 C28 C33 -179.5(8) . . . . ?
C24 C27 C28 C29 0.3(15) . . . . ?
C24 C27 C40 C39 -2.0(16) . . . . ?
C24 C27 C40 C35 179.8(9) . . . . ?
C25 C24 C27 C28 -114.1(10) . . . . ?
C25 C24 C27 C40 63.3(14) . . . . ?
C26 N4 C22 C23 0.000(4) . . . . ?
C27 C24 C25 C26 -171.9(9) . . . . ?
C27 C28 C29 C30 -179.8(11) . . . . ?
C27 C40 C35 C34 -0.3(12) . . . . ?
C27 C40 C35 C36 178.2(11) . . . . ?
C32 C33 C28 C27 179.8(11) . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C32 C33 C34 C35 176.7(10) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C34 C35 C36 -175.1(11) . . . . ?
C33 C34 C35 C40 3.5(19) . . . . ?
C28 C27 C40 C39 175.4(8) . . . . ?
C28 C27 C40 C35 -2.8(15) . . . . ?
C28 C33 C34 C35 -3.3(19) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C32 C33 C34 180.0(13) . . . . ?
C34 C33 C28 C27 -0.2(13) . . . . ?
C34 C33 C28 C29 180.0(12) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C35 C34 178.5(11) . . . . ?
C37 C36 C35 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C27 -178.2(11) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C39 C40 C35 C34 -178.6(11) . . . . ?
C39 C40 C35 C36 0.0 . . . . ?
C40 C27 C28 C33 3.1(16) . . . . ?
C40 C27 C28 C29 -177.1(9) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 527 electrons were 
found in a volume of 1199Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.8[BrC6H5] per Asymmetric Unit 
which account for 547 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.121 0.500 0.250 1199 527 '7.2 BrC6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.920
####################################################################### 
# 
# 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_mm260_260k
_database_code_depnum_ccdc_archive 'CCDC 2166359'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mm260_260k          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:00 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8[C7H8]'
_chemical_formula_sum            'C54.60 H40.40 Ag2 Fe N6'
_chemical_formula_weight         1052.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.3526(10)
_cell_length_b                   14.9673(6)
_cell_length_c                   14.9037(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4986.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    259.95(10)
_cell_measurement_theta_max      22.5230
_cell_measurement_theta_min      3.5410
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      259.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -9.00   1.00   21.00    --  -19.95 -84.00  11.00   26
  2  ω    -96.00 -42.00   1.00   21.00    --  -19.95-178.00  90.00   54
  3  ω     -7.00  94.00   1.00   21.00    --   20.73   0.00 -60.00  101
  4  ω    -20.00  51.00   1.00   21.00    --   20.73 -77.00  90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088702000
_diffrn_orient_matrix_UB_12      0.0319284000
_diffrn_orient_matrix_UB_13      -0.0326397000
_diffrn_orient_matrix_UB_21      0.0271023000
_diffrn_orient_matrix_UB_22      -0.0235745000
_diffrn_orient_matrix_UB_23      -0.0068274000
_diffrn_orient_matrix_UB_31      -0.0138645000
_diffrn_orient_matrix_UB_32      -0.0259010000
_diffrn_orient_matrix_UB_33      -0.0340037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2811
_reflns_number_total             6619
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.920
_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)+(0.0385P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3), C4(H4), C15(H15), C20(H20), C17(H17), C13(H13),
 C10(H10), C11(H11), C12(H12), C18(H18), C19(H19)
2.b Fitted hexagon refined as free rotating group:
 C13(C14,C9,C10,C11,C12)
;
_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
Ag1 Ag 0.46998(2) 0.26339(3) 0.23648(3) 0.05345(18) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0286(2) Uani 1 2 d S . P . .
N3 N 0.40312(18) 0.5301(3) 0.4978(2) 0.0363(10) Uani 1 1 d . . . . .
N1 N 0.48556(17) 0.4065(3) 0.3936(3) 0.0390(10) Uani 1 1 d . . . . .
N2 N 0.48387(17) 0.1061(3) 0.0936(3) 0.0434(11) Uani 1 1 d . . . . .
C1 C 0.4776(2) 0.3559(4) 0.3379(4) 0.0473(14) Uani 1 1 d . . . . .
C8 C 0.2140(2) 0.5870(4) 0.4845(4) 0.0480(14) Uani 1 1 d . . . . .
C7 C 0.3812(2) 0.6122(3) 0.4903(3) 0.0474(14) Uani 1 1 d . . . . .
H7 H 0.408517 0.659036 0.487395 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4764(2) 0.1636(4) 0.1420(3) 0.0419(13) Uani 1 1 d . . . . .
C6 C 0.3215(2) 0.6335(4) 0.4865(4) 0.0556(16) Uani 1 1 d . . . . .
H6 H 0.309524 0.692793 0.480816 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2793(2) 0.5663(4) 0.4910(3) 0.0425(13) Uani 1 1 d . . . . .
C21 C 0.1857(2) 0.6258(4) 0.5583(5) 0.0591(17) Uani 1 1 d . . . . .
C3 C 0.3613(2) 0.4645(3) 0.5022(4) 0.0499(14) Uani 1 1 d . . . . .
H3 H 0.374372 0.405810 0.507951 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3003(2) 0.4802(3) 0.4987(3) 0.0491(14) Uani 1 1 d . . . . .
H4 H 0.273620 0.432618 0.501400 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1229(3) 0.6469(4) 0.5509(6) 0.0706(19) Uani 1 1 d . . . . .
C15 C 0.0924(3) 0.6278(5) 0.4744(5) 0.087(2) Uani 1 1 d . . . . .
H15 H 0.052038 0.642385 0.469937 0.105 Uiso 1 1 calc R U . . .
C20 C 0.2150(3) 0.6427(4) 0.6422(4) 0.0728(19) Uani 1 1 d . . . . .
H20 H 0.255077 0.627749 0.649385 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0931(4) 0.6860(6) 0.6258(7) 0.113(3) Uani 1 1 d . . . . .
H17 H 0.052832 0.701125 0.621013 0.136 Uiso 1 1 calc R U . . .
C13 C 0.08788(15) 0.5642(3) 0.3264(4) 0.104(3) Uani 1 1 d G . . . .
H13 H 0.047310 0.577852 0.324622 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1216(2) 0.5860(3) 0.4017(3) 0.080(2) Uani 1 1 d G . . . .
C9 C 0.18221(19) 0.5656(3) 0.4044(3) 0.0630(17) Uani 1 1 d G . . . .
C10 C 0.20915(15) 0.5233(3) 0.3319(3) 0.0732(19) Uani 1 1 d G . . . .
H10 H 0.249719 0.509669 0.333668 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1755(3) 0.5015(3) 0.2566(3) 0.100(3) Uani 1 1 d G . . . .
H11 H 0.193488 0.473213 0.208054 0.120 Uiso 1 1 calc R U . . .
C12 C 0.1148(2) 0.5219(3) 0.2539(3) 0.112(3) Uani 1 1 d G . . . .
H12 H 0.092284 0.507304 0.203529 0.134 Uiso 1 1 calc R U . . .
C18 C 0.1224(4) 0.7017(6) 0.7042(7) 0.119(3) Uani 1 1 d . . . . .
H18 H 0.102035 0.726197 0.752718 0.142 Uiso 1 1 calc R U . . .
C19 C 0.1839(3) 0.6808(5) 0.7119(5) 0.097(3) Uani 1 1 d . . . . .
H19 H 0.203786 0.693128 0.765304 0.117 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.058(5) . ?
Ag1 C2 2.058(5) . ?
Fe1 N3 2.212(4) . ?
Fe1 N3 2.212(4) 5_666 ?
Fe1 N1 2.140(4) 5_666 ?
Fe1 N1 2.140(4) . ?
Fe1 N2 2.144(4) 7_566 ?
Fe1 N2 2.144(4) 3_655 ?
N3 C7 1.327(6) . ?
N3 C3 1.356(6) . ?
N1 C1 1.137(6) . ?
N2 C2 1.135(6) . ?
C8 C5 1.495(7) . ?
C8 C21 1.396(7) . ?
C8 C9 1.426(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(7) . ?
C5 C4 1.376(7) . ?
C21 C16 1.443(7) . ?
C21 C20 1.433(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C16 C15 1.359(9) . ?
C16 C17 1.427(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.411(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.374(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.415(9) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C2 170.3(2) . . ?
N3 Fe1 N3 180.0 5_666 . ?
N1 Fe1 N3 88.55(14) 5_666 5_666 ?
N1 Fe1 N3 91.45(14) . 5_666 ?
N1 Fe1 N3 91.45(14) 5_666 . ?
N1 Fe1 N3 88.55(14) . . ?
N1 Fe1 N1 180.0 . 5_666 ?
N1 Fe1 N2 91.60(16) . 3_655 ?
N1 Fe1 N2 88.40(16) . 7_566 ?
N1 Fe1 N2 91.59(16) 5_666 7_566 ?
N1 Fe1 N2 88.41(16) 5_666 3_655 ?
N2 Fe1 N3 89.76(15) 7_566 . ?
N2 Fe1 N3 89.76(14) 3_655 5_666 ?
N2 Fe1 N3 90.24(14) 7_566 5_666 ?
N2 Fe1 N3 90.24(14) 3_655 . ?
N2 Fe1 N2 180.0 7_566 3_655 ?
C7 N3 Fe1 123.4(3) . . ?
C7 N3 C3 114.8(4) . . ?
C3 N3 Fe1 121.7(3) . . ?
C1 N1 Fe1 179.0(5) . . ?
C2 N2 Fe1 178.2(4) . 3_645 ?
N1 C1 Ag1 175.7(5) . . ?
C21 C8 C5 118.5(5) . . ?
C21 C8 C9 121.8(5) . . ?
C9 C8 C5 119.7(5) . . ?
N3 C7 H7 117.4 . . ?
N3 C7 C6 125.2(5) . . ?
C6 C7 H7 117.4 . . ?
N2 C2 Ag1 174.5(5) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C6 C5 C8 120.8(5) . . ?
C4 C5 C8 122.2(5) . . ?
C4 C5 C6 117.0(5) . . ?
C8 C21 C16 118.1(6) . . ?
C8 C21 C20 123.6(5) . . ?
C20 C21 C16 118.2(6) . . ?
N3 C3 H3 118.2 . . ?
N3 C3 C4 123.6(5) . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C15 C16 C21 120.5(7) . . ?
C15 C16 C17 120.5(7) . . ?
C17 C16 C21 118.9(7) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17 119.4 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.2(5) . . ?
C9 C14 C15 121.7(5) . . ?
C9 C14 C13 120.0 . . ?
C14 C9 C8 117.5(4) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 122.5(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?

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 N3 C7 C6 178.3(4) . . . . ?
Fe1 N3 C3 C4 -178.2(4) . . . . ?
N3 C7 C6 C5 0.4(9) . . . . ?
N3 C3 C4 C5 -0.6(9) . . . . ?
C8 C5 C4 C3 178.4(5) . . . . ?
C8 C21 C16 C15 1.1(9) . . . . ?
C8 C21 C16 C17 179.6(6) . . . . ?
C8 C21 C20 C19 -179.7(6) . . . . ?
C8 C9 C10 C11 177.9(4) . . . . ?
C7 N3 C3 C4 0.4(8) . . . . ?
C7 C6 C5 C8 -178.3(5) . . . . ?
C7 C6 C5 C4 -0.5(8) . . . . ?
C6 C5 C4 C3 0.6(8) . . . . ?
C5 C8 C21 C16 179.1(5) . . . . ?
C5 C8 C21 C20 -3.5(8) . . . . ?
C5 C8 C9 C14 179.9(4) . . . . ?
C5 C8 C9 C10 1.9(6) . . . . ?
C21 C8 C5 C6 -74.7(7) . . . . ?
C21 C8 C5 C4 107.6(6) . . . . ?
C21 C8 C9 C14 0.9(6) . . . . ?
C21 C8 C9 C10 -177.1(4) . . . . ?
C21 C16 C15 C14 0.9(10) . . . . ?
C21 C16 C17 C18 -1.6(13) . . . . ?
C21 C20 C19 C18 2.0(12) . . . . ?
C3 N3 C7 C6 -0.3(8) . . . . ?
C16 C21 C20 C19 -2.3(9) . . . . ?
C16 C15 C14 C13 177.1(5) . . . . ?
C16 C15 C14 C9 -2.0(9) . . . . ?
C16 C17 C18 C19 1.3(15) . . . . ?
C15 C16 C17 C18 177.0(9) . . . . ?
C15 C14 C9 C8 1.1(5) . . . . ?
C15 C14 C9 C10 179.1(5) . . . . ?
C20 C21 C16 C15 -176.5(6) . . . . ?
C20 C21 C16 C17 2.0(9) . . . . ?
C17 C16 C15 C14 -177.6(6) . . . . ?
C17 C18 C19 C20 -1.5(14) . . . . ?
C13 C14 C9 C8 -178.0(4) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C8 C5 C6 106.3(6) . . . . ?
C9 C8 C5 C4 -71.4(7) . . . . ?
C9 C8 C21 C16 -2.0(8) . . . . ?
C9 C8 C21 C20 175.5(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C14 C15 -179.2(5) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?

_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 -0.498 -0.469 -0.744 1842.0 390.5 '7.2 Toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_rt260k_170k
_database_code_depnum_ccdc_archive 'CCDC 2166361'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rt260k_170k         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:00 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8[C7H8]'
_chemical_formula_sum            'C54.60 H40.40 Ag2 Fe N6'
_chemical_formula_weight         1052.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.6888(7)
_cell_length_b                   22.2043(7)
_cell_length_c                   14.7091(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4797.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      23.6090
_cell_measurement_theta_min      3.5860
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23169
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.070
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  21.00   1.00   22.50    --  -19.95   0.00-150.00  100
  2  ω    -90.00 -63.00   1.00   22.50    --  -19.95-178.00-150.00   27
  3  ω    -44.00 -19.00   1.00   22.50    --  -19.95 -81.00  13.00   25
  4  ω    -40.00  17.00   1.00   22.50    --  -19.95  57.00  90.00   57
  5  ω     42.00  68.00   1.00   22.50    --   20.73 178.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0314797000
_diffrn_orient_matrix_UB_12      -0.0072199000
_diffrn_orient_matrix_UB_13      0.0348575000
_diffrn_orient_matrix_UB_21      0.0249388000
_diffrn_orient_matrix_UB_22      -0.0265642000
_diffrn_orient_matrix_UB_23      0.0099169000
_diffrn_orient_matrix_UB_31      0.0267820000
_diffrn_orient_matrix_UB_32      0.0162188000
_diffrn_orient_matrix_UB_33      0.0318224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4037
_reflns_number_total             6381
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.856
_refine_diff_density_min         -3.713
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.100
_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)+71.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C6(H6), C4(H4), C20(H20), C10(H10), C12(H12), C15(H15),
 C11(H11), C13(H13), C17(H17), C19(H19), C18(H18)
;
_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
Ag1 Ag 0.26440(5) 0.52795(3) 0.23518(4) 0.03153(18) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0134(3) Uani 1 2 d S . P . .
N1 N 0.4098(4) 0.5126(3) 0.3970(5) 0.0238(14) Uani 1 1 d . . . . .
N3 N 0.5265(4) 0.5938(3) 0.4984(4) 0.0199(13) Uani 1 1 d . . . . .
N2 N 0.1042(5) 0.5143(3) 0.0895(4) 0.0256(15) Uani 1 1 d . . . . .
C7 C 0.6113(5) 0.6152(4) 0.4935(6) 0.0304(19) Uani 1 1 d . . . . .
H7 H 0.659364 0.587949 0.492230 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3561(6) 0.5203(3) 0.3403(5) 0.0266(18) Uani 1 1 d . . . . .
C3 C 0.4600(5) 0.6345(3) 0.4984(6) 0.0259(17) Uani 1 1 d . . . . .
H3 H 0.400163 0.620919 0.500060 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5832(6) 0.7837(4) 0.4856(6) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6309(6) 0.6759(4) 0.4904(6) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.691308 0.688310 0.487854 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5632(6) 0.7183(4) 0.4910(6) 0.0270(18) Uani 1 1 d . . . . .
C2 C 0.1597(6) 0.5213(4) 0.1389(6) 0.0281(18) Uani 1 1 d . . . . .
C4 C 0.4752(5) 0.6959(4) 0.4963(6) 0.0279(18) Uani 1 1 d . . . . .
H4 H 0.426189 0.722396 0.498346 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6213(8) 0.8131(4) 0.5600(7) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.5608(7) 0.8161(4) 0.4058(6) 0.041(2) Uani 1 1 d . . . . .
C20 C 0.6420(6) 0.7843(4) 0.6438(6) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.631086 0.743234 0.649890 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5175(7) 0.7890(5) 0.3300(7) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.505383 0.747910 0.330986 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5135(10) 0.8841(6) 0.2502(8) 0.070(4) Uani 1 1 d . . . . .
H12 H 0.497272 0.906360 0.199138 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5826(7) 0.8792(5) 0.4009(8) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.6250(8) 0.9069(5) 0.4735(9) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.639962 0.947511 0.468843 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4931(9) 0.8224(6) 0.2550(8) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.462823 0.803945 0.206990 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5569(10) 0.9110(6) 0.3205(9) 0.076(4) Uani 1 1 d . . . . .
H13 H 0.570552 0.951773 0.316334 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6459(8) 0.8768(5) 0.5521(8) 0.058(3) Uani 1 1 d . . . . .
C17 C 0.6852(9) 0.9063(5) 0.6285(10) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.701684 0.946608 0.624067 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6773(9) 0.8151(5) 0.7150(8) 0.067(4) Uani 1 1 d . . . . .
H19 H 0.687461 0.795530 0.769976 0.080 Uiso 1 1 calc R U . . .
C18 C 0.6986(10) 0.8768(6) 0.7064(10) 0.078(4) Uani 1 1 d . . . . .
H18 H 0.722582 0.897300 0.756005 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.058(9) . ?
Ag1 C2 2.096(9) . ?
Fe1 N1 2.032(7) . ?
Fe1 N1 2.032(7) 5_666 ?
Fe1 N3 2.119(6) . ?
Fe1 N3 2.119(6) 5_666 ?
Fe1 N2 2.044(7) 4_565 ?
Fe1 N2 2.044(7) 8_656 ?
N1 C1 1.160(10) . ?
N3 C7 1.336(9) . ?
N3 C3 1.330(9) . ?
N2 C2 1.103(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(11) . ?
C8 C5 1.484(10) . ?
C8 C21 1.391(13) . ?
C8 C9 1.416(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(12) . ?
C5 C4 1.386(11) . ?
C4 H4 0.9300 . ?
C21 C20 1.423(13) . ?
C21 C16 1.464(13) . ?
C9 C10 1.417(14) . ?
C9 C14 1.438(13) . ?
C20 H20 0.9300 . ?
C20 C19 1.354(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.404(17) . ?
C12 C13 1.354(18) . ?
C14 C15 1.382(16) . ?
C14 C13 1.428(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(16) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C16 C17 1.422(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.335(17) . ?
C19 H19 0.9300 . ?
C19 C18 1.410(15) . ?
C18 H18 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 Ag1 C2 169.2(3) . . ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N3 88.6(2) . . ?
N1 Fe1 N3 88.6(2) 5_666 5_666 ?
N1 Fe1 N3 91.4(2) . 5_666 ?
N1 Fe1 N3 91.4(2) 5_666 . ?
N1 Fe1 N2 91.7(3) 5_666 8_656 ?
N1 Fe1 N2 91.7(3) . 4_565 ?
N1 Fe1 N2 88.3(3) 5_666 4_565 ?
N1 Fe1 N2 88.3(3) . 8_656 ?
N3 Fe1 N3 180.0 . 5_666 ?
N2 Fe1 N3 90.5(2) 4_565 . ?
N2 Fe1 N3 89.5(2) 8_656 . ?
N2 Fe1 N3 89.5(2) 4_565 5_666 ?
N2 Fe1 N3 90.5(2) 8_656 5_666 ?
N2 Fe1 N2 180.0 8_656 4_565 ?
C1 N1 Fe1 177.7(7) . . ?
C7 N3 Fe1 121.4(5) . . ?
C3 N3 Fe1 122.2(5) . . ?
C3 N3 C7 116.3(7) . . ?
C2 N2 Fe1 178.6(7) . 4_465 ?
N3 C7 H7 118.5 . . ?
N3 C7 C6 123.0(8) . . ?
C6 C7 H7 118.5 . . ?
N1 C1 Ag1 175.6(7) . . ?
N3 C3 H3 118.3 . . ?
N3 C3 C4 123.5(7) . . ?
C4 C3 H3 118.3 . . ?
C21 C8 C5 119.8(8) . . ?
C21 C8 C9 120.5(8) . . ?
C9 C8 C5 119.7(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 H6 119.3 . . ?
C6 C5 C8 121.9(8) . . ?
C6 C5 C4 115.5(8) . . ?
C4 C5 C8 122.6(8) . . ?
N2 C2 Ag1 175.9(8) . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C8 C21 C20 123.8(8) . . ?
C8 C21 C16 119.4(9) . . ?
C20 C21 C16 116.8(9) . . ?
C8 C9 C10 122.7(9) . . ?
C8 C9 C14 119.0(9) . . ?
C10 C9 C14 118.3(9) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(9) . . ?
C19 C20 H20 119.2 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(11) . . ?
C11 C10 H10 119.4 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.5(11) . . ?
C15 C14 C9 119.8(10) . . ?
C15 C14 C13 122.6(11) . . ?
C13 C14 C9 117.7(11) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(10) . . ?
C16 C15 H15 118.8 . . ?
C10 C11 C12 120.7(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C13 C14 122.6(12) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C16 C21 118.8(10) . . ?
C15 C16 C17 122.2(10) . . ?
C17 C16 C21 118.8(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(11) . . ?
C18 C17 H17 119.6 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(11) . . ?
C18 C19 H19 119.8 . . ?
C17 C18 C19 121.4(12) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?

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 N3 C7 C6 178.6(7) . . . . ?
Fe1 N3 C3 C4 -179.2(6) . . . . ?
N3 C7 C6 C5 -0.8(14) . . . . ?
N3 C3 C4 C5 2.0(14) . . . . ?
C7 N3 C3 C4 -1.8(12) . . . . ?
C7 C6 C5 C8 -178.7(9) . . . . ?
C7 C6 C5 C4 1.0(13) . . . . ?
C3 N3 C7 C6 1.2(12) . . . . ?
C8 C5 C4 C3 178.1(8) . . . . ?
C8 C21 C20 C19 -178.5(11) . . . . ?
C8 C21 C16 C15 4.3(18) . . . . ?
C8 C21 C16 C17 -179.7(11) . . . . ?
C8 C9 C10 C11 177.1(10) . . . . ?
C8 C9 C14 C15 0.2(16) . . . . ?
C8 C9 C14 C13 -178.3(10) . . . . ?
C6 C5 C4 C3 -1.5(13) . . . . ?
C5 C8 C21 C20 -1.0(16) . . . . ?
C5 C8 C21 C16 176.4(10) . . . . ?
C5 C8 C9 C10 1.5(15) . . . . ?
C5 C8 C9 C14 -178.6(9) . . . . ?
C21 C8 C5 C6 -71.9(13) . . . . ?
C21 C8 C5 C4 108.5(11) . . . . ?
C21 C8 C9 C10 -176.6(10) . . . . ?
C21 C8 C9 C14 3.3(15) . . . . ?
C21 C20 C19 C18 -3(2) . . . . ?
C21 C16 C17 C18 -1(2) . . . . ?
C9 C8 C5 C6 109.9(11) . . . . ?
C9 C8 C5 C4 -69.7(12) . . . . ?
C9 C8 C21 C20 177.2(10) . . . . ?
C9 C8 C21 C16 -5.5(16) . . . . ?
C9 C10 C11 C12 2.3(18) . . . . ?
C9 C14 C15 C16 -1.5(18) . . . . ?
C9 C14 C13 C12 0.0(19) . . . . ?
C20 C21 C16 C15 -178.2(11) . . . . ?
C20 C21 C16 C17 -2.2(17) . . . . ?
C20 C19 C18 C17 0(2) . . . . ?
C10 C9 C14 C15 -179.8(10) . . . . ?
C10 C9 C14 C13 1.6(16) . . . . ?
C14 C9 C10 C11 -2.8(16) . . . . ?
C14 C15 C16 C21 -0.7(19) . . . . ?
C14 C15 C16 C17 -176.6(12) . . . . ?
C15 C14 C13 C12 -178.5(13) . . . . ?
C15 C16 C17 C18 175.1(14) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C13 C12 C11 C10 -1(2) . . . . ?
C13 C14 C15 C16 177.0(12) . . . . ?
C16 C21 C20 C19 4.1(17) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 376 electrons were 
found in a volume of 1704Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.8[C7H8] per Asymmetric Unit 
which account for 360 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 0.175 0.403 -0.737 1704.0 375.8 '7.2 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.741
####################################################################### 
# 
# 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_rt348_panagclbz120k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2166362'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.4[C6H5Cl]'
_chemical_formula_sum            'C42 H26 Ag2 Fe N6'
_chemical_formula_weight         886.28
_chemical_absolute_configuration ?
_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'
Ag Ag -0.8971 1.1015 '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      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, 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+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1974(3)
_cell_length_b                   22.2274(6)
_cell_length_c                   14.7169(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4644.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1276 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.7621.
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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36821
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.165
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                8029
_reflns_number_total             8301
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 3423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.464(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+7.8068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C4(H4), C6(H6), C18(H18), C10(H10), C19(H19), C17(H17),
 C13(H13), C15(H15), C11(H11), C12(H12), C20(H20)
;
_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
Ag1 Ag 0.00434(2) 0.72552(2) 0.78453(2) 0.02103(6) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.750000 0.53103(4) 0.00785(7) Uani 1 2 d S T P . .
N3 N 0.27285(11) 0.66095(8) 0.5285(2) 0.0110(3) Uani 1 1 d . . . . .
N1 N 0.15458(16) 0.73933(12) 0.62313(16) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.20134(14) 0.62112(10) 0.5275(2) 0.0158(4) Uani 1 1 d . . . . .
H3 H 0.138630 0.635955 0.529826 0.019 Uiso 1 1 calc R U . . .
N2 N 0.15524(16) 0.73992(12) 0.43757(17) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.1006(2) 0.73156(14) 0.6819(2) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.36129(14) 0.63865(10) 0.5265(2) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.412599 0.666080 0.525481 0.018 Uiso 1 1 calc R U . . .
C2 C 0.0939(2) 0.73330(15) 0.3857(2) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.21523(16) 0.55942(11) 0.5234(3) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.162600 0.533028 0.523520 0.026 Uiso 1 1 calc R U . . .
C6 C 0.38051(16) 0.57757(10) 0.5258(3) 0.0239(5) Uani 1 1 d . . . . .
H6 H 0.443739 0.563852 0.529947 0.029 Uiso 1 1 calc R U . . .
C5 C 0.30653(17) 0.53597(11) 0.51915(19) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.3660(2) 0.44007(13) 0.5848(2) 0.0263(6) Uani 1 1 d . . . . .
C18 C 0.2618(4) 0.3716(3) 0.2732(3) 0.0599(15) Uani 1 1 d . . . . .
H18 H 0.248390 0.349922 0.219029 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3253(2) 0.46997(12) 0.5117(2) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.3864(2) 0.46909(15) 0.6699(2) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.373405 0.510789 0.676621 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3890(2) 0.37714(16) 0.5768(3) 0.0351(8) Uani 1 1 d . . . . .
C16 C 0.3262(3) 0.37640(16) 0.4223(3) 0.0357(8) Uani 1 1 d . . . . .
C19 C 0.2401(5) 0.4334(3) 0.2787(3) 0.0695(18) Uani 1 1 d . . . . .
H19 H 0.213636 0.452551 0.226923 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2988(4) 0.3449(2) 0.3399(4) 0.0553(14) Uani 1 1 d . . . . .
H17 H 0.309217 0.302799 0.336191 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4306(3) 0.34639(18) 0.6528(4) 0.0441(10) Uani 1 1 d . . . . .
H13 H 0.447007 0.305125 0.647156 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3702(3) 0.34768(16) 0.4958(3) 0.0450(10) Uani 1 1 d . . . . .
H15 H 0.387594 0.306604 0.489916 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4244(3) 0.4376(2) 0.7421(3) 0.0477(11) Uani 1 1 d . . . . .
H11 H 0.435653 0.457345 0.798311 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3036(2) 0.43870(14) 0.4310(2) 0.0291(6) Uani 1 1 d . . . . .
C12 C 0.4466(3) 0.3752(2) 0.7322(4) 0.0571(14) Uani 1 1 d . . . . .
H12 H 0.473049 0.353819 0.781894 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2555(3) 0.46756(18) 0.3559(3) 0.0377(8) Uani 1 1 d . . . . .
H20 H 0.235451 0.508259 0.359485 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.042(3) . ?
Ag1 C2 2.047(3) 4 ?
Fe1 N3 2.0061(17) . ?
Fe1 N3 2.0061(17) 6_565 ?
Fe1 N1 1.931(2) . ?
Fe1 N1 1.931(2) 6_565 ?
Fe1 N2 1.937(2) . ?
Fe1 N2 1.937(2) 6_565 ?
N3 C3 1.347(3) . ?
N3 C7 1.350(2) . ?
N1 C1 1.168(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
N2 C2 1.167(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(3) . ?
C5 C8 1.495(4) . ?
C9 C8 1.390(4) . ?
C9 C10 1.438(5) . ?
C9 C14 1.441(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(9) . ?
C18 C17 1.262(8) . ?
C8 C21 1.411(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C14 C13 1.438(6) . ?
C14 C15 1.386(6) . ?
C16 C17 1.452(6) . ?
C16 C15 1.403(7) . ?
C16 C21 1.427(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.352(8) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.429(7) . ?
C21 C20 1.449(6) . ?
C12 H12 0.9500 . ?
C20 H20 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 Ag1 C2 171.33(9) . 4 ?
N3 Fe1 N3 177.84(17) . 6_565 ?
N1 Fe1 N3 91.20(10) 6_565 . ?
N1 Fe1 N3 91.20(11) . 6_565 ?
N1 Fe1 N3 90.32(10) . . ?
N1 Fe1 N3 90.32(10) 6_565 6_565 ?
N1 Fe1 N1 90.83(15) . 6_565 ?
N1 Fe1 N2 89.83(8) 6_565 6_565 ?
N1 Fe1 N2 179.26(14) . 6_565 ?
N1 Fe1 N2 89.83(8) . . ?
N1 Fe1 N2 179.26(14) 6_565 . ?
N2 Fe1 N3 89.13(10) 6_565 6_565 ?
N2 Fe1 N3 89.13(10) . . ?
N2 Fe1 N3 89.34(10) . 6_565 ?
N2 Fe1 N3 89.34(10) 6_565 . ?
N2 Fe1 N2 89.52(15) 6_565 . ?
C3 N3 Fe1 121.78(13) . . ?
C3 N3 C7 117.35(18) . . ?
C7 N3 Fe1 120.86(14) . . ?
C1 N1 Fe1 176.3(2) . . ?
N3 C3 H3 118.6 . . ?
N3 C3 C4 122.90(19) . . ?
C4 C3 H3 118.6 . . ?
C2 N2 Fe1 175.6(3) . . ?
N1 C1 Ag1 175.2(3) . . ?
N3 C7 H7 118.5 . . ?
N3 C7 C6 122.9(2) . . ?
C6 C7 H7 118.5 . . ?
N2 C2 Ag1 173.8(3) . 4_554 ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C4 C5 C6 116.4(2) . . ?
C4 C5 C8 122.3(2) . . ?
C6 C5 C8 121.2(2) . . ?
C8 C9 C10 122.9(3) . . ?
C8 C9 C14 119.7(3) . . ?
C10 C9 C14 117.5(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C9 C8 C5 119.1(3) . . ?
C9 C8 C21 120.5(3) . . ?
C21 C8 C5 120.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C13 C14 C9 119.4(4) . . ?
C15 C14 C9 119.0(4) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 C21 118.2(3) . . ?
C21 C16 C17 118.8(4) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 C18 123.2(5) . . ?
C20 C19 H19 118.4 . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C8 C21 C16 120.3(3) . . ?
C8 C21 C20 121.8(3) . . ?
C16 C21 C20 117.8(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C19 C20 C21 117.3(4) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?

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 N3 C3 C4 178.3(3) . . . . ?
Fe1 N3 C7 C6 179.1(3) . . . . ?
N3 C3 C4 C5 -0.6(6) . . . . ?
N3 C7 C6 C5 5.6(6) . . . . ?
C3 N3 C7 C6 -1.6(5) . . . . ?
C3 C4 C5 C6 4.4(5) . . . . ?
C3 C4 C5 C8 -178.1(3) . . . . ?
C7 N3 C3 C4 -0.9(5) . . . . ?
C7 C6 C5 C4 -6.8(5) . . . . ?
C7 C6 C5 C8 175.7(3) . . . . ?
C4 C5 C8 C9 -111.3(3) . . . . ?
C4 C5 C8 C21 69.8(4) . . . . ?
C6 C5 C8 C9 66.1(4) . . . . ?
C6 C5 C8 C21 -112.8(4) . . . . ?
C5 C8 C21 C16 176.6(3) . . . . ?
C5 C8 C21 C20 -5.3(5) . . . . ?
C9 C8 C21 C16 -2.2(5) . . . . ?
C9 C8 C21 C20 175.9(3) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C9 C14 C13 C12 1.4(6) . . . . ?
C9 C14 C15 C16 -2.4(5) . . . . ?
C18 C19 C20 C21 5.4(7) . . . . ?
C8 C9 C10 C11 178.1(3) . . . . ?
C8 C9 C14 C13 -179.6(3) . . . . ?
C8 C9 C14 C15 0.2(5) . . . . ?
C8 C21 C20 C19 178.1(4) . . . . ?
C10 C9 C8 C5 3.6(4) . . . . ?
C10 C9 C8 C21 -177.5(3) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
C10 C9 C14 C15 179.8(3) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C14 C9 C8 C5 -176.8(3) . . . . ?
C14 C9 C8 C21 2.1(4) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C14 C13 C12 C11 -1.2(7) . . . . ?
C16 C21 C20 C19 -3.8(5) . . . . ?
C19 C18 C17 C16 -3.9(8) . . . . ?
C17 C18 C19 C20 -1.5(9) . . . . ?
C17 C16 C15 C14 -174.7(4) . . . . ?
C17 C16 C21 C8 177.1(3) . . . . ?
C17 C16 C21 C20 -1.0(5) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C15 C14 C13 C12 -178.4(4) . . . . ?
C15 C16 C17 C18 -177.9(5) . . . . ?
C15 C16 C21 C8 0.1(5) . . . . ?
C15 C16 C21 C20 -178.1(3) . . . . ?
C21 C16 C17 C18 5.1(7) . . . . ?
C21 C16 C15 C14 2.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 343 electrons were 
found in a volume of 1592Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[C6H5Cl] per Asymmetric Unit 
which account for 325 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 -0.552 0.943 -0.413 1591.9 342.6 '5.6 C6H5Cl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)

####################################################################### 
# 
# 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_rt245_207k
_database_code_depnum_ccdc_archive 'CCDC 2166364'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rt245_207k          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 0.8[ClC6H5], 0.8[ClC6H5]'
_chemical_formula_sum            'C51.60 H34 Ag2 Cl1.60 Fe N6'
_chemical_formula_weight         1066.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'

_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           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'

_cell_length_a                   14.9087(3)
_cell_length_b                   14.4938(3)
_cell_length_c                   22.2153(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4800.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    206.95(10)
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      3.5910
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2131
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13356
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.028
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      206.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00   30.00    --  -15.04 -99.00  90.00   26
  2  ω    -72.00   3.00   1.00   30.00    --  -15.04 -57.00 120.00   75
  3  ω    -40.00   4.00   1.00   30.00    --  -15.04 -38.00 150.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343350000
_diffrn_orient_matrix_UB_12      0.0109384000
_diffrn_orient_matrix_UB_13      -0.0209314000
_diffrn_orient_matrix_UB_21      -0.0303323000
_diffrn_orient_matrix_UB_22      0.0076203000
_diffrn_orient_matrix_UB_23      0.0240897000
_diffrn_orient_matrix_UB_31      0.0128625000
_diffrn_orient_matrix_UB_32      0.0470786000
_diffrn_orient_matrix_UB_33      0.0009658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3143
_reflns_number_total             5153
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+8.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2221
_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(C8) = Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) =
Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C9) = Uanis(C10) = Uanis(C11) =
Uanis(C12) = Uanis(C13)
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(C35) = Uanis(C36) =
Uanis(C34) = Uanis(C33) = Uanis(C28) = Uanis(C27) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C32)
3. Others
 Fixed Sof: C9(0.5) C8(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) C21(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
 C33(0.5) C27(0.5) C28(0.5) C34(0.5) H34(0.5) C35(0.5) C40(0.5) C36(0.5)
 H36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5)
4.a Free rotating group:
 C9(C8,C14,C15,C16,C21), C33(C27,C28,C34,C35,C40)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39)
;
_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
Ag1 Ag 0.25073(3) 0.74488(3) 0.52931(2) 0.0506(2) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0204(3) Uani 1 4 d S T P . .
Fe2 Fe 0.000000 1.000000 0.500000 0.0213(3) Uani 1 4 d S T P . .
N1 N 0.4059(3) 0.5950(3) 0.51311(18) 0.0328(10) Uani 1 1 d . . . . .
N2 N 0.0983(3) 0.8973(3) 0.51423(19) 0.0367(10) Uani 1 1 d . . . . .
N3 N 0.500000 0.4740(3) 0.5918(3) 0.0291(13) Uani 1 2 d S T P A .
N4 N 0.000000 0.9743(4) 0.4032(3) 0.0285(13) Uani 1 2 d S T P . .
C1 C 0.3518(4) 0.6482(4) 0.5220(2) 0.0403(13) Uani 1 1 d . . . . .
C2 C 0.1519(4) 0.8423(4) 0.5229(2) 0.0441(14) Uani 1 1 d . . . . .
C3 C 0.500000 0.3874(5) 0.6130(3) 0.0381(18) Uani 1 2 d S T P . .
H3 H 0.500000 0.338825 0.585621 0.046 Uiso 1 2 calc R U P . .
C4 C 0.500000 0.3673(5) 0.6733(4) 0.050(2) Uani 1 2 d S T P A .
H4 H 0.500000 0.306052 0.685901 0.060 Uiso 1 2 calc R U P . .
C5 C 0.500000 0.4367(5) 0.7153(4) 0.048(2) Uani 1 2 d S T P . .
C6 C 0.500000 0.5266(5) 0.6940(4) 0.0428(19) Uani 1 2 d S T P A .
H6 H 0.500000 0.576098 0.720614 0.051 Uiso 1 2 calc R U P . .
C7 C 0.500000 0.5417(5) 0.6315(3) 0.0319(16) Uani 1 2 d S T P . .
H7 H 0.500000 0.602169 0.617444 0.038 Uiso 1 2 calc R U P A .
C9 C 0.4439(5) 0.3779(6) 0.8113(4) 0.0624(10) Uani 0.5 1 d G . P A -1
C8 C 0.5160(6) 0.4196(6) 0.7818(2) 0.0624(10) Uani 0.5 1 d G . P A -1
C14 C 0.4510(5) 0.3548(5) 0.8721(4) 0.0624(10) Uani 0.5 1 d G . P A -1
C15 C 0.5300(6) 0.3734(6) 0.9034(3) 0.0624(10) Uani 0.5 1 d G . P A -1
H15 H 0.534664 0.358093 0.943912 0.075 Uiso 0.5 1 calc R U P A -1
C16 C 0.6020(5) 0.4151(6) 0.8740(3) 0.0624(10) Uani 0.5 1 d G . P A -1
C21 C 0.5949(5) 0.4382(6) 0.8132(3) 0.0624(10) Uani 0.5 1 d G . P A -1
C10 C 0.3618(10) 0.3606(9) 0.7817(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H10 H 0.355858 0.373300 0.740843 0.075 Uiso 0.5 1 calc R U P A -1
C11 C 0.2900(10) 0.3246(9) 0.8136(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H11 H 0.234868 0.317202 0.794708 0.075 Uiso 0.5 1 calc R U P A -1
C12 C 0.2998(10) 0.2992(9) 0.8743(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H12 H 0.252009 0.272024 0.894536 0.075 Uiso 0.5 1 calc R U P A -1
C13 C 0.3761(10) 0.3136(9) 0.9026(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H13 H 0.381594 0.296951 0.942881 0.075 Uiso 0.5 1 calc R U P A -1
C17 C 0.6828(10) 0.4364(9) 0.9075(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H17 H 0.686790 0.418333 0.947587 0.075 Uiso 0.5 1 calc R U P A -1
C18 C 0.7494(10) 0.4800(10) 0.8833(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H18 H 0.799571 0.493391 0.906645 0.075 Uiso 0.5 1 calc R U P A -1
C19 C 0.7479(10) 0.5082(9) 0.8210(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H19 H 0.794603 0.541787 0.804037 0.075 Uiso 0.5 1 calc R U P A -1
C20 C 0.6702(10) 0.4815(9) 0.7864(6) 0.0624(10) Uani 0.5 1 d . . P A -1
H20 H 0.669466 0.493134 0.745261 0.075 Uiso 0.5 1 calc R U P A -1
C22 C 0.000000 0.8904(5) 0.3812(4) 0.051(2) Uani 1 2 d S T P . .
H22 H 0.000000 0.841413 0.408246 0.061 Uiso 1 2 calc R U P . .
C23 C 0.000000 0.8700(5) 0.3207(4) 0.060(3) Uani 1 2 d S T P . .
H23 H 0.000000 0.808720 0.308275 0.072 Uiso 1 2 calc R U P . .
C24 C 0.000000 0.9390(5) 0.2789(3) 0.0418(19) Uani 1 2 d S T P . .
C25 C 0.000000 1.0287(5) 0.3011(4) 0.0397(18) Uani 1 2 d S T P . .
H25 H 0.000000 1.078934 0.275026 0.048 Uiso 1 2 calc R U P . .
C26 C 0.000000 1.0419(5) 0.3637(3) 0.0379(18) Uani 1 2 d S T P . .
H26 H 0.000000 1.102193 0.378055 0.046 Uiso 1 2 calc R U P B .
C29 C -0.1441(9) 0.8659(8) 0.2159(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H29 H -0.147016 0.877495 0.257004 0.071 Uiso 0.5 1 calc R U P B -1
C30 C -0.2187(10) 0.8322(8) 0.1855(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H30 H -0.273671 0.826667 0.204979 0.071 Uiso 0.5 1 calc R U P B -1
C31 C -0.2098(10) 0.8066(9) 0.1249(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H31 H -0.257800 0.778155 0.105701 0.071 Uiso 0.5 1 calc R U P B -1
C32 C -0.1366(9) 0.8216(8) 0.0949(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H32 H -0.134616 0.806853 0.054209 0.071 Uiso 0.5 1 calc R U P B -1
C33 C -0.0593(4) 0.8599(5) 0.1227(3) 0.0592(10) Uani 0.5 1 d G . P B -1
C27 C 0.0108(6) 0.9212(5) 0.2122(2) 0.0592(10) Uani 0.5 1 d G . P B -1
C28 C -0.0636(5) 0.8824(6) 0.1836(3) 0.0592(10) Uani 0.5 1 d G . P B -1
C34 C 0.0193(5) 0.8760(5) 0.0903(2) 0.0592(10) Uani 0.5 1 d G . P B -1
H34 H 0.022088 0.860986 0.049654 0.071 Uiso 0.5 1 calc R U P B -1
C35 C 0.0936(5) 0.9147(5) 0.1189(3) 0.0592(10) Uani 0.5 1 d G . P B -1
C40 C 0.0893(5) 0.9373(5) 0.1798(3) 0.0592(10) Uani 0.5 1 d G . P B -1
C36 C 0.1718(9) 0.9327(8) 0.0835(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H36 H 0.174320 0.915148 0.043277 0.071 Uiso 0.5 1 calc R U P B -1
C37 C 0.2404(10) 0.9747(9) 0.1091(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H37 H 0.290550 0.986509 0.085494 0.071 Uiso 0.5 1 calc R U P B -1
C38 C 0.2430(10) 1.0035(9) 0.1712(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H38 H 0.291084 1.036108 0.187311 0.071 Uiso 0.5 1 calc R U P B -1
C39 C 0.1661(9) 0.9781(8) 0.2063(6) 0.0592(10) Uani 0.5 1 d . . P B -1
H39 H 0.166737 0.988714 0.247536 0.071 Uiso 0.5 1 calc R U P B -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
Ag1 C1 2.065(5) . ?
Ag1 C2 2.046(6) . ?
Fe1 N1 1.987(4) 8_655 ?
Fe1 N1 1.987(4) 5_666 ?
Fe1 N1 1.987(4) 4_566 ?
Fe1 N1 1.987(4) . ?
Fe1 N3 2.075(6) . ?
Fe1 N3 2.075(6) 5_666 ?
Fe2 N2 2.113(4) 5_576 ?
Fe2 N2 2.113(4) 4_576 ?
Fe2 N2 2.113(4) . ?
Fe2 N2 2.113(4) 8 ?
Fe2 N4 2.181(6) 5_576 ?
Fe2 N4 2.181(6) . ?
N1 C1 1.133(7) . ?
N2 C2 1.144(7) . ?
N3 C3 1.341(8) . ?
N3 C7 1.319(8) . ?
N4 C22 1.311(9) . ?
N4 C26 1.317(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(11) . ?
C5 C6 1.386(10) . ?
C5 C8 1.518(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(10) . ?
C7 H7 0.9300 . ?
C9 C8 1.3950 . ?
C9 C14 1.3946 . ?
C9 C10 1.413(15) . ?
C8 C21 1.3953 . ?
C14 C15 1.3950 . ?
C14 C13 1.436(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.3937 . ?
C16 C21 1.3942 . ?
C16 C17 1.450(15) . ?
C21 C20 1.416(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.318(18) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.294(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.443(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.443(19) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(11) . ?
C24 C25 1.391(10) . ?
C24 C27 1.513(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(10) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.390(18) . ?
C29 C28 1.419(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.298(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.420(15) . ?
C33 C28 1.3935 . ?
C33 C34 1.3946 . ?
C27 C28 1.3948 . ?
C27 C40 1.3932 . ?
C34 H34 0.9300 . ?
C34 C35 1.3941 . ?
C35 C40 1.3949 . ?
C35 C36 1.431(14) . ?
C40 C39 1.416(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.318(18) . ?
C37 H37 0.9300 . ?
C37 C38 1.441(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.434(18) . ?
C39 H39 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
C2 Ag1 C1 171.4(2) . . ?
N1 Fe1 N1 90.2(2) 4_566 . ?
N1 Fe1 N1 180.0 8_655 4_566 ?
N1 Fe1 N1 89.8(2) 8_655 . ?
N1 Fe1 N1 90.2(2) 8_655 5_666 ?
N1 Fe1 N1 89.8(2) 4_566 5_666 ?
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N3 88.96(15) 8_655 . ?
N1 Fe1 N3 91.04(15) 5_666 . ?
N1 Fe1 N3 88.96(15) . . ?
N1 Fe1 N3 88.96(15) 4_566 5_666 ?
N1 Fe1 N3 91.04(15) 8_655 5_666 ?
N1 Fe1 N3 91.04(15) . 5_666 ?
N1 Fe1 N3 88.96(15) 5_666 5_666 ?
N1 Fe1 N3 91.04(15) 4_566 . ?
N3 Fe1 N3 180.0 . 5_666 ?
N2 Fe2 N2 92.1(2) 8 5_576 ?
N2 Fe2 N2 180.0 5_576 . ?
N2 Fe2 N2 92.1(2) 4_576 . ?
N2 Fe2 N2 87.9(2) 4_576 5_576 ?
N2 Fe2 N2 87.9(2) 8 . ?
N2 Fe2 N2 180.0 8 4_576 ?
N2 Fe2 N4 88.44(15) 8 5_576 ?
N2 Fe2 N4 88.44(15) 4_576 . ?
N2 Fe2 N4 88.44(15) . 5_576 ?
N2 Fe2 N4 91.56(15) 8 . ?
N2 Fe2 N4 91.56(15) 5_576 5_576 ?
N2 Fe2 N4 88.44(15) 5_576 . ?
N2 Fe2 N4 91.56(15) 4_576 5_576 ?
N2 Fe2 N4 91.56(15) . . ?
N4 Fe2 N4 180.0 5_576 . ?
C1 N1 Fe1 178.2(4) . . ?
C2 N2 Fe2 178.8(5) . . ?
C3 N3 Fe1 121.0(5) . . ?
C7 N3 Fe1 121.4(4) . . ?
C7 N3 C3 117.6(6) . . ?
C22 N4 Fe2 121.8(5) . . ?
C22 N4 C26 116.2(7) . . ?
C26 N4 Fe2 122.1(5) . . ?
N1 C1 Ag1 174.4(5) . . ?
N2 C2 Ag1 174.2(5) . . ?
N3 C3 H3 118.6 . . ?
N3 C3 C4 122.8(7) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 117.2(7) . . ?
C4 C5 C8 122.8(7) . . ?
C6 C5 C8 119.1(7) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(7) . . ?
C7 C6 H6 120.5 . . ?
N3 C7 C6 122.9(6) . . ?
N3 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C8 C9 C10 121.7(8) . . ?
C14 C9 C8 120.0 . . ?
C14 C9 C10 118.2(8) . . ?
C9 C8 C5 114.0(6) . . ?
C9 C8 C21 119.9 . . ?
C21 C8 C5 126.0(6) . . ?
C9 C14 C15 120.0 . . ?
C9 C14 C13 119.9(8) . . ?
C15 C14 C13 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C21 120.0 . . ?
C15 C16 C17 119.4(8) . . ?
C21 C16 C17 120.6(8) . . ?
C8 C21 C20 122.9(8) . . ?
C16 C21 C8 120.0 . . ?
C16 C21 C20 117.0(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(12) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(14) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(15) . . ?
C13 C12 H12 119.8 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(12) . . ?
C12 C13 H13 119.6 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(12) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(15) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 121.7 . . ?
C20 C19 C18 116.6(14) . . ?
C20 C19 H19 121.7 . . ?
C21 C20 C19 122.0(12) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N4 C22 H22 117.8 . . ?
N4 C22 C23 124.4(8) . . ?
C23 C22 H22 117.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 116.3(7) . . ?
C23 C24 C27 122.8(7) . . ?
C25 C24 C27 120.5(7) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 124.1(7) . . ?
N4 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.4(12) . . ?
C28 C29 H29 120.3 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(14) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(14) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(12) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 118.5(8) . . ?
C28 C33 C34 120.0 . . ?
C34 C33 C32 121.5(8) . . ?
C28 C27 C24 115.4(6) . . ?
C40 C27 C24 124.4(6) . . ?
C40 C27 C28 120.1 . . ?
C33 C28 C29 119.3(8) . . ?
C33 C28 C27 120.0 . . ?
C27 C28 C29 120.8(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C40 120.0 . . ?
C34 C35 C36 118.1(8) . . ?
C40 C35 C36 121.8(8) . . ?
C27 C40 C35 120.0 . . ?
C27 C40 C39 122.4(8) . . ?
C35 C40 C39 117.6(8) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(12) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 117.7 . . ?
C36 C37 C38 124.6(14) . . ?
C38 C37 H37 117.7 . . ?
C37 C38 H38 122.5 . . ?
C39 C38 C37 115.0(13) . . ?
C39 C38 H38 122.5 . . ?
C40 C39 C38 121.9(12) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 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 N3 C3 C4 180.000(2) . . . . ?
Fe1 N3 C7 C6 180.000(2) . . . . ?
Fe2 N4 C22 C23 180.000(2) . . . . ?
Fe2 N4 C26 C25 180.000(3) . . . . ?
N3 C3 C4 C5 0.000(4) . . . . ?
N4 C22 C23 C24 0.000(4) . . . . ?
C3 N3 C7 C6 0.000(3) . . . . ?
C3 C4 C5 C6 0.000(4) . . . . ?
C3 C4 C5 C8 -169.2(4) . . . . ?
C4 C5 C6 C7 0.000(4) . . . . ?
C4 C5 C8 C9 -73.4(5) . . . . ?
C4 C5 C8 C21 103.9(6) . . . . ?
C5 C6 C7 N3 0.000(3) . . . . ?
C5 C8 C21 C16 -177.0(7) . . . . ?
C5 C8 C21 C20 3.7(10) . . . . ?
C6 C5 C8 C9 117.6(4) . . . . ?
C6 C5 C8 C21 -65.1(6) . . . . ?
C7 N3 C3 C4 0.000(3) . . . . ?
C9 C8 C21 C16 0.2 . . . . ?
C9 C8 C21 C20 -179.1(9) . . . . ?
C9 C14 C15 C16 0.0 . . . . ?
C9 C14 C13 C12 -1.6(16) . . . . ?
C9 C10 C11 C12 -4.4(19) . . . . ?
C8 C5 C6 C7 169.7(4) . . . . ?
C8 C9 C14 C15 0.0 . . . . ?
C8 C9 C14 C13 178.7(9) . . . . ?
C8 C9 C10 C11 -175.8(9) . . . . ?
C8 C21 C20 C19 174.0(9) . . . . ?
C14 C9 C8 C5 177.4(7) . . . . ?
C14 C9 C8 C21 -0.1 . . . . ?
C14 C9 C10 C11 2.2(14) . . . . ?
C14 C15 C16 C21 0.1 . . . . ?
C14 C15 C16 C17 178.2(9) . . . . ?
C15 C14 C13 C12 177.1(10) . . . . ?
C15 C16 C21 C8 -0.2 . . . . ?
C15 C16 C21 C20 179.1(9) . . . . ?
C15 C16 C17 C18 -175.8(11) . . . . ?
C16 C21 C20 C19 -5.3(14) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C21 C16 C17 C18 2.3(16) . . . . ?
C10 C9 C8 C5 -4.6(9) . . . . ?
C10 C9 C8 C21 177.9(9) . . . . ?
C10 C9 C14 C15 -178.0(9) . . . . ?
C10 C9 C14 C13 0.7(10) . . . . ?
C10 C11 C12 C13 4(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C13 C14 C15 C16 -178.8(9) . . . . ?
C17 C16 C21 C8 -178.3(9) . . . . ?
C17 C16 C21 C20 1.0(10) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C18 C19 C20 C21 6.3(19) . . . . ?
C22 N4 C26 C25 0.000(4) . . . . ?
C22 C23 C24 C25 0.000(3) . . . . ?
C22 C23 C24 C27 172.7(4) . . . . ?
C23 C24 C25 C26 0.000(3) . . . . ?
C23 C24 C27 C28 73.3(5) . . . . ?
C23 C24 C27 C40 -104.0(5) . . . . ?
C24 C25 C26 N4 0.000(4) . . . . ?
C24 C27 C28 C29 2.8(9) . . . . ?
C24 C27 C28 C33 -177.5(6) . . . . ?
C24 C27 C40 C35 177.2(7) . . . . ?
C24 C27 C40 C39 -4.0(9) . . . . ?
C25 C24 C27 C28 -114.2(4) . . . . ?
C25 C24 C27 C40 68.4(6) . . . . ?
C26 N4 C22 C23 0.000(3) . . . . ?
C29 C30 C31 C32 -7(2) . . . . ?
C30 C29 C28 C33 -3.4(14) . . . . ?
C30 C29 C28 C27 176.3(9) . . . . ?
C30 C31 C32 C33 4(2) . . . . ?
C31 C32 C33 C28 -0.6(15) . . . . ?
C31 C32 C33 C34 -179.9(10) . . . . ?
C32 C33 C28 C29 0.5(9) . . . . ?
C32 C33 C28 C27 -179.3(8) . . . . ?
C32 C33 C34 C35 179.3(9) . . . . ?
C33 C34 C35 C40 -0.1 . . . . ?
C33 C34 C35 C36 -178.1(8) . . . . ?
C27 C24 C25 C26 -172.9(4) . . . . ?
C27 C40 C39 C38 -173.2(9) . . . . ?
C28 C29 C30 C31 6.3(18) . . . . ?
C28 C33 C34 C35 0.0 . . . . ?
C28 C27 C40 C35 -0.1 . . . . ?
C28 C27 C40 C39 178.8(9) . . . . ?
C34 C33 C28 C29 179.8(8) . . . . ?
C34 C33 C28 C27 0.0 . . . . ?
C34 C35 C40 C27 0.1 . . . . ?
C34 C35 C40 C39 -178.8(8) . . . . ?
C34 C35 C36 C37 175.7(10) . . . . ?
C35 C40 C39 C38 5.7(14) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C40 C27 C28 C29 -179.7(9) . . . . ?
C40 C27 C28 C33 0.0 . . . . ?
C40 C35 C36 C37 -2.3(15) . . . . ?
C36 C35 C40 C27 178.1(9) . . . . ?
C36 C35 C40 C39 -0.8(10) . . . . ?
C36 C37 C38 C39 4(2) . . . . ?
C37 C38 C39 C40 -7.0(18) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.254 0.250 584 187 '3.2 ClC6H5'
2 -0.015 0.746 0.750 582 188 '3.2 ClC6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2019-02-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_rt599_panaubrbz_165k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166369'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_rt599_panaubrbz_165k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1      13.73 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT973_rt599_panaubrbz_165k_auto_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe2      13.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT094_rt599_panaubrbz_165k_auto 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.42 Report
RESPONSE: The residual electronic density may be due to the presence of non assigned electronic density of the disordered guest 
;
_vrf_PLAT097_rt599_panaubrbz_165k_auto 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      13.50 eA-3
RESPONSE: The residual electronic density may be due to the presence of non assigned electronic density of the disordered guest 
;
_vrf_PLAT342_rt599_panaubrbz_165k_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0225 Ang.
RESPONSE: This alert is related to the inherent loss of diffraction quality at elevate temperatures and HS states 
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.3[BrC6H5]'
_chemical_formula_sum            'C49.80 H32.50 Au2 Br1.30 Fe N6'
_chemical_formula_weight         1268.58
_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'
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'

_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           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'

_cell_length_a                   14.7380(5)
_cell_length_b                   14.3959(4)
_cell_length_c                   22.5898(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4792.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    165.00(10)
_cell_measurement_theta_max      27.4190
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2411
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13376
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      165.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8703
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  39.00   1.00   15.00    --   19.68  77.00-180.00   43
  2  ω    -32.00  70.00   1.00   15.00    --   19.68   0.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335818000
_diffrn_orient_matrix_UB_12      0.0184149000
_diffrn_orient_matrix_UB_13      -0.0191703000
_diffrn_orient_matrix_UB_21      0.0260474000
_diffrn_orient_matrix_UB_22      0.0139969000
_diffrn_orient_matrix_UB_23      0.0248702000
_diffrn_orient_matrix_UB_31      0.0226039000
_diffrn_orient_matrix_UB_32      -0.0434892000
_diffrn_orient_matrix_UB_33      -0.0001242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3877
_reflns_number_total             5678
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         13.500
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+124.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C27-C40
 1.39 with sigma of 0.002
 C27-C28
 1.39 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C14)
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C28) =
Uanis(C27) = Uanis(C40) = Uanis(C35) = Uanis(C34) = Uanis(C36) = Uanis(C37) =
Uanis(C38) = Uanis(C39)
Uanis(C24) = Uanis(C23) = Uanis(C25) = Uanis(C26) = Uanis(N4) = Uanis(C22)
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) =
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20) = Uanis(C21)
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3)
Uanis(Fe2) = Uanis(N2) = Uanis(C2) = Uanis(Au1) = Uanis(C1) = Uanis(N1) =
Uanis(Fe1)
4. Others
 Fixed Sof: C27(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5)
 C13(0.5) H13(0.5) C14(0.5) C9(0.5) C21(0.5) C20(0.5) H20(0.5) C19(0.5)
 H19(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5) C15(0.5) H15(0.5)
 C8(0.5) C40(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5) C37(0.5) H37(0.5)
 C36(0.5) H36(0.5) C35(0.5) C33(0.5) C28(0.5) C29(0.5) H29(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C34(0.5) H34(0.5)
 Fixed X: C27(0.511221) C8(1.014489)
 Fixed Y: C27(1.077519) C8(0.574649)
 Fixed Z: C27(0.774769) C8(0.216489)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C7(H7), C4(H4), C25(H25), C3(H3), C23(H23), C6(H6),
 C10(H10), C11(H11), C12(H12), C13(H13), C20(H20), C19(H19), C18(H18), C17(H17),
  C15(H15), C39(H39), C38(H38), C37(H37), C36(H36), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34)
5.b Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C9), C21(C20,C19,C18,C17,C16), C40(C39,C38,C37,C36,C35),
 C33(C28,C29,C30,C31,C32)
;
_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 0.74833(3) 0.75852(3) 0.52143(2) 0.0351(2) Uani 1 1 d . . . . .
Fe1 Fe 1.000000 0.500000 0.500000 0.0351(2) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 1.000000 0.500000 0.0351(2) Uani 1 4 d S T P . .
N2 N 0.5932(8) 0.9059(7) 0.5106(4) 0.0351(2) Uani 1 1 d . . . . .
N3 N 1.000000 0.5243(8) 0.4036(6) 0.020(3) Uani 1 2 d S T P . .
N1 N 0.8992(7) 0.6066(7) 0.5127(4) 0.0351(2) Uani 1 1 d . . . . .
C22 C 0.500000 1.1117(10) 0.6086(7) 0.0251(14) Uani 1 2 d S T P . .
H22 H 0.500000 1.162119 0.581397 0.030 Uiso 1 2 calc R U P . .
N4 N 0.500000 1.0254(8) 0.5873(6) 0.0251(14) Uani 1 2 d S T P . .
C2 C 0.6503(9) 0.8552(9) 0.5174(5) 0.0351(2) Uani 1 1 d . . . . .
C1 C 0.8451(9) 0.6621(9) 0.5180(5) 0.0351(2) Uani 1 1 d . . . . .
C26 C 0.500000 0.9581(10) 0.6264(7) 0.0251(14) Uani 1 2 d S T P . .
H26 H 0.500000 0.896084 0.611939 0.030 Uiso 1 2 calc R U P . .
C7 C 1.000000 0.4578(11) 0.3651(8) 0.035(2) Uani 1 2 d S T P . .
H7 H 1.000000 0.396084 0.379991 0.042 Uiso 1 2 calc R U P . .
C4 C 1.000000 0.6301(11) 0.3213(8) 0.035(2) Uani 1 2 d S T P . .
H4 H 1.000000 0.692389 0.307473 0.042 Uiso 1 2 calc R U P . .
C25 C 0.500000 0.9707(10) 0.6870(7) 0.0251(14) Uani 1 2 d S T P A .
H25 H 0.500000 0.918691 0.712879 0.030 Uiso 1 2 calc R U P . .
C3 C 1.000000 0.6121(11) 0.3805(8) 0.035(2) Uani 1 2 d S T P . .
H3 H 1.000000 0.663161 0.407109 0.042 Uiso 1 2 calc R U P . .
C27 C 0.511221 1.077518 0.774769 0.060(3) Uani 0.5 1 d D . P A -1
C23 C 0.500000 1.1308(10) 0.6678(7) 0.0251(14) Uani 1 2 d S T P A .
H23 H 0.500000 1.193702 0.680481 0.030 Uiso 1 2 calc R U P . .
C6 C 1.000000 0.4680(11) 0.3052(8) 0.035(2) Uani 1 2 d S T P . .
H6 H 1.000000 0.415132 0.280044 0.042 Uiso 1 2 calc R U P . .
C5 C 1.000000 0.5567(11) 0.2814(8) 0.035(2) Uani 1 2 d S T P . .
C24 C 0.500000 1.0610(10) 0.7098(7) 0.0251(14) Uani 1 2 d S T P . .
C10 C 0.8603(13) 0.6311(13) 0.2153(6) 0.0452(19) Uani 0.5 1 d G . P B -1
H10 H 0.855980 0.616714 0.256241 0.054 Uiso 0.5 1 calc R U P B -1
C11 C 0.7857(10) 0.6674(13) 0.1855(8) 0.0452(19) Uani 0.5 1 d G . P B -1
H11 H 0.730444 0.677692 0.206120 0.054 Uiso 0.5 1 calc R U P B -1
C12 C 0.7921(11) 0.6885(13) 0.1256(8) 0.0452(19) Uani 0.5 1 d G . P B -1
H12 H 0.741099 0.713241 0.105281 0.054 Uiso 0.5 1 calc R U P B -1
C13 C 0.8730(13) 0.6734(13) 0.0955(6) 0.0452(19) Uani 0.5 1 d G . P B -1
H13 H 0.877291 0.687812 0.054562 0.054 Uiso 0.5 1 calc R U P B -1
C14 C 0.9475(10) 0.6372(13) 0.1253(8) 0.0452(19) Uani 0.5 1 d G . P B -1
C9 C 0.9412(11) 0.6160(13) 0.1852(8) 0.0452(19) Uani 0.5 1 d G . P B -1
C21 C 1.0984(11) 0.5561(13) 0.1829(8) 0.0452(19) Uani 0.5 1 d G . P B -1
C20 C 1.1722(13) 0.5140(13) 0.2102(6) 0.0452(19) Uani 0.5 1 d G . P B -1
H20 H 1.170247 0.500094 0.251279 0.054 Uiso 0.5 1 calc R U P B -1
C19 C 1.2491(11) 0.4922(12) 0.1773(8) 0.0452(19) Uani 0.5 1 d G . P B -1
H19 H 1.299568 0.463385 0.195923 0.054 Uiso 0.5 1 calc R U P B -1
C18 C 1.2520(11) 0.5124(13) 0.1172(7) 0.0452(19) Uani 0.5 1 d G . P B -1
H18 H 1.304495 0.497544 0.094701 0.054 Uiso 0.5 1 calc R U P B -1
C17 C 1.1781(13) 0.5545(13) 0.0899(6) 0.0452(19) Uani 0.5 1 d G . P B -1
H17 H 1.180100 0.568413 0.048834 0.054 Uiso 0.5 1 calc R U P B -1
C16 C 1.1013(11) 0.5764(12) 0.1228(8) 0.0452(19) Uani 0.5 1 d G . P B -1
C15 C 1.0300(19) 0.6192(19) 0.0946(12) 0.0452(19) Uani 0.5 1 d . . P B -1
H15 H 1.035790 0.636874 0.054232 0.054 Uiso 0.5 1 calc R U P B -1
C8 C 1.014488 0.574649 0.216489 0.0452(19) Uani 0.5 1 d . . P B -1
C40 C 0.5921(7) 1.0584(14) 0.8042(8) 0.060(3) Uani 0.5 1 d DG . P A -1
C39 C 0.6638(12) 1.0142(14) 0.7760(6) 0.060(3) Uani 0.5 1 d G . P A -1
H39 H 0.660229 1.000701 0.734853 0.072 Uiso 0.5 1 calc R U P A -1
C38 C 0.7408(9) 0.9896(13) 0.8078(8) 0.060(3) Uani 0.5 1 d G . P A -1
H38 H 0.789886 0.959361 0.788523 0.072 Uiso 0.5 1 calc R U P A -1
C37 C 0.7461(8) 1.0093(13) 0.8680(8) 0.060(3) Uani 0.5 1 d G . P A -1
H37 H 0.798730 0.992519 0.889766 0.072 Uiso 0.5 1 calc R U P A -1
C36 C 0.6743(12) 1.0536(14) 0.8962(6) 0.060(3) Uani 0.5 1 d G . P A -1
H36 H 0.677917 1.067017 0.937342 0.072 Uiso 0.5 1 calc R U P A -1
C35 C 0.5973(9) 1.0781(13) 0.8644(8) 0.060(3) Uani 0.5 1 d G . P A -1
C33 C 0.4530(9) 1.1449(13) 0.8669(8) 0.060(3) Uani 0.5 1 d G . P A -1
C28 C 0.4450(11) 1.1239(12) 0.8070(8) 0.060(3) Uani 0.5 1 d DG . P A -1
C29 C 0.3639(14) 1.1411(13) 0.7776(6) 0.060(3) Uani 0.5 1 d G . P A -1
H29 H 0.358413 1.126767 0.736685 0.072 Uiso 0.5 1 calc R U P A -1
C30 C 0.2909(9) 1.1793(14) 0.8080(8) 0.060(3) Uani 0.5 1 d G . P A -1
H30 H 0.235445 1.191059 0.787824 0.072 Uiso 0.5 1 calc R U P A -1
C31 C 0.2989(9) 1.2003(13) 0.8678(8) 0.060(3) Uani 0.5 1 d G . P A -1
H31 H 0.248988 1.226421 0.888543 0.072 Uiso 0.5 1 calc R U P A -1
C32 C 0.3800(12) 1.1831(13) 0.8972(6) 0.060(3) Uani 0.5 1 d G . P A -1
H32 H 0.385499 1.197491 0.938123 0.072 Uiso 0.5 1 calc R U P A -1
C34 C 0.541(2) 1.123(2) 0.8929(13) 0.060(3) Uani 0.5 1 d . . P A -1
H34 H 0.554458 1.142245 0.932030 0.072 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 C2 2.009(11) . ?
Au1 C1 1.992(11) . ?
Fe1 N3 2.206(13) 5_766 ?
Fe1 N3 2.207(13) . ?
Fe1 N1 2.155(9) 4_566 ?
Fe1 N1 2.155(9) 5_766 ?
Fe1 N1 2.155(9) 8_755 ?
Fe1 N1 2.155(9) . ?
Fe2 N2 1.944(9) 8_655 ?
Fe2 N2 1.944(9) 5_676 ?
Fe2 N2 1.944(9) . ?
Fe2 N2 1.944(9) 4_576 ?
Fe2 N4 2.007(13) . ?
Fe2 N4 2.007(13) 5_676 ?
N2 C2 1.123(14) . ?
N3 C7 1.29(2) . ?
N3 C3 1.367(19) . ?
N1 C1 1.135(14) . ?
C22 H22 0.9500 . ?
C22 N4 1.333(18) . ?
C22 C23 1.37(2) . ?
N4 C26 1.31(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.38(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.36(2) . ?
C4 C5 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.40(2) . ?
C3 H3 0.9500 . ?
C27 C24 1.496(16) . ?
C27 C40 1.392(2) . ?
C27 C28 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.38(2) . ?
C5 C8 1.504(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C9 1.3900 . ?
C14 C15 1.42(3) . ?
C9 C8 1.422(14) . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C21 C8 1.474(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.38(3) . ?
C15 H15 0.9500 . ?
C40 C39 1.3900 . ?
C40 C35 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.23(4) . ?
C33 C28 1.3900 . ?
C33 C32 1.3900 . ?
C33 C34 1.46(4) . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C34 H34 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 C2 175.2(5) . . ?
N3 Fe1 N3 180.0 5_766 . ?
N1 Fe1 N3 91.1(3) 5_766 5_766 ?
N1 Fe1 N3 88.9(3) 5_766 . ?
N1 Fe1 N3 88.9(3) 8_755 5_766 ?
N1 Fe1 N3 88.9(3) 4_566 . ?
N1 Fe1 N3 91.1(3) . . ?
N1 Fe1 N3 88.9(3) . 5_766 ?
N1 Fe1 N3 91.1(3) 8_755 . ?
N1 Fe1 N3 91.1(3) 4_566 5_766 ?
N1 Fe1 N1 180.0 8_755 4_566 ?
N1 Fe1 N1 92.8(7) . 4_566 ?
N1 Fe1 N1 87.2(7) 4_566 5_766 ?
N1 Fe1 N1 87.2(7) . 8_755 ?
N1 Fe1 N1 92.8(7) 8_755 5_766 ?
N1 Fe1 N1 180.0(4) . 5_766 ?
N2 Fe2 N2 180.0 8_655 4_576 ?
N2 Fe2 N2 89.9(7) 4_576 5_676 ?
N2 Fe2 N2 89.9(7) 8_655 . ?
N2 Fe2 N2 180.0 5_676 . ?
N2 Fe2 N2 90.1(7) 8_655 5_676 ?
N2 Fe2 N2 90.1(7) 4_576 . ?
N2 Fe2 N4 90.3(4) 8_655 . ?
N2 Fe2 N4 90.3(4) 4_576 5_676 ?
N2 Fe2 N4 90.3(4) . . ?
N2 Fe2 N4 89.7(4) 8_655 5_676 ?
N2 Fe2 N4 89.7(4) 5_676 . ?
N2 Fe2 N4 90.3(4) 5_676 5_676 ?
N2 Fe2 N4 89.7(4) 4_576 . ?
N2 Fe2 N4 89.7(4) . 5_676 ?
N4 Fe2 N4 180.0 . 5_676 ?
C2 N2 Fe2 176.3(13) . . ?
C7 N3 Fe1 123.1(11) . . ?
C7 N3 C3 115.4(14) . . ?
C3 N3 Fe1 121.5(11) . . ?
C1 N1 Fe1 178.3(11) . . ?
N4 C22 H22 118.7 . . ?
N4 C22 C23 122.6(15) . . ?
C23 C22 H22 118.7 . . ?
C22 N4 Fe2 121.6(11) . . ?
C26 N4 Fe2 121.8(10) . . ?
C26 N4 C22 116.6(14) . . ?
N2 C2 Au1 174.1(12) . . ?
N1 C1 Au1 176.0(12) . . ?
N4 C26 H26 117.6 . . ?
N4 C26 C25 124.7(14) . . ?
C25 C26 H26 117.6 . . ?
N3 C7 H7 117.0 . . ?
N3 C7 C6 126.0(15) . . ?
C6 C7 H7 117.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(15) . . ?
C5 C4 H4 120.2 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(14) . . ?
C24 C25 H25 120.4 . . ?
N3 C3 H3 118.3 . . ?
C4 C3 N3 123.4(15) . . ?
C4 C3 H3 118.3 . . ?
C40 C27 C24 122.1(9) . . ?
C28 C27 C24 120.9(10) . . ?
C28 C27 C40 116.5(13) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(14) . . ?
C24 C23 H23 119.1 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.1(16) . . ?
C5 C6 H6 120.5 . . ?
C4 C5 C8 120.1(13) . . ?
C6 C5 C4 116.7(16) . . ?
C6 C5 C8 122.5(13) . . ?
C25 C24 C27 120.6(12) . . ?
C23 C24 C25 115.1(14) . . ?
C23 C24 C27 123.9(12) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.5(17) . . ?
C9 C14 C13 120.0 . . ?
C9 C14 C15 119.5(17) . . ?
C10 C9 C8 118.3(13) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 121.7(13) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C8 120.6(12) . . ?
C16 C21 C8 119.4(12) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C21 120.0 . . ?
C15 C16 C21 121.6(17) . . ?
C15 C16 C17 118.4(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.7 . . ?
C9 C8 C5 116.7(8) . . ?
C9 C8 C21 117.2(11) . . ?
C21 C8 C5 126.1(8) . . ?
C39 C40 C27 121.5(15) . . ?
C39 C40 C35 120.0 . . ?
C35 C40 C27 118.3(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C40 120.0 . . ?
C34 C35 C40 125(2) . . ?
C34 C35 C36 114(2) . . ?
C28 C33 C32 120.0 . . ?
C28 C33 C34 114.9(18) . . ?
C32 C33 C34 125.1(18) . . ?
C27 C28 C33 123.7(15) . . ?
C27 C28 C29 116.0(15) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C35 C34 C33 120(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?

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 N3 C7 C6 180.000(4) . . . . ?
Fe1 N3 C3 C4 180.000(4) . . . . ?
Fe2 N4 C26 C25 180.000(7) . . . . ?
N3 C7 C6 C5 0.000(6) . . . . ?
C22 N4 C26 C25 0.000(10) . . . . ?
C22 C23 C24 C25 0.000(10) . . . . ?
C22 C23 C24 C27 172.35(16) . . . . ?
N4 C22 C23 C24 0.000(11) . . . . ?
N4 C26 C25 C24 0.000(10) . . . . ?
C26 C25 C24 C27 -172.62(15) . . . . ?
C26 C25 C24 C23 0.000(10) . . . . ?
C7 N3 C3 C4 0.000(7) . . . . ?
C7 C6 C5 C4 0.000(5) . . . . ?
C7 C6 C5 C8 170.3(2) . . . . ?
C4 C5 C8 C9 -73.4(9) . . . . ?
C4 C5 C8 C21 104.6(11) . . . . ?
C3 N3 C7 C6 0.000(6) . . . . ?
C3 C4 C5 C6 0.000(5) . . . . ?
C3 C4 C5 C8 -170.6(2) . . . . ?
C27 C40 C39 C38 -175.0(17) . . . . ?
C27 C40 C35 C36 175.1(16) . . . . ?
C27 C40 C35 C34 -10(2) . . . . ?
C27 C28 C29 C30 174.0(16) . . . . ?
C23 C22 N4 Fe2 180.000(6) . . . . ?
C23 C22 N4 C26 0.000(10) . . . . ?
C6 C5 C8 C9 116.7(9) . . . . ?
C6 C5 C8 C21 -65.4(11) . . . . ?
C5 C4 C3 N3 0.000(6) . . . . ?
C24 C27 C40 C39 -6.6(16) . . . . ?
C24 C27 C40 C35 178.4(10) . . . . ?
C24 C27 C28 C33 -177.1(10) . . . . ?
C24 C27 C28 C29 9.1(15) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 C8 C5 -4.2(14) . . . . ?
C10 C9 C8 C21 177.7(11) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 C8 -176.9(15) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 178(2) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 C8 176.8(16) . . . . ?
C13 C14 C15 C16 -174.7(17) . . . . ?
C14 C9 C8 C5 179.0(10) . . . . ?
C14 C9 C8 C21 0.8(16) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C14 C15 C16 4(3) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C16 C15 C14 -5(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C16 C15 -179(2) . . . . ?
C20 C21 C8 C5 3.4(16) . . . . ?
C20 C21 C8 C9 -178.7(11) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C17 C16 C15 179.1(19) . . . . ?
C17 C16 C15 C14 175.7(17) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C16 C21 C8 C5 179.9(10) . . . . ?
C16 C21 C8 C9 -2.2(16) . . . . ?
C15 C14 C9 C10 -178(2) . . . . ?
C15 C14 C9 C8 -1.6(19) . . . . ?
C8 C21 C20 C19 176.5(15) . . . . ?
C8 C21 C16 C17 -176.5(15) . . . . ?
C8 C21 C16 C15 4.4(19) . . . . ?
C40 C27 C24 C25 67.5(11) . . . . ?
C40 C27 C24 C23 -104.4(11) . . . . ?
C40 C27 C28 C33 -5.1(18) . . . . ?
C40 C27 C28 C29 -178.8(12) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C35 C34 C33 11(4) . . . . ?
C39 C40 C35 C36 0.0 . . . . ?
C39 C40 C35 C34 175(3) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C40 0.0 . . . . ?
C37 C36 C35 C34 -175(2) . . . . ?
C36 C35 C34 C33 -174.0(18) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C28 C27 C24 C25 -120.9(10) . . . . ?
C28 C27 C24 C23 67.2(10) . . . . ?
C28 C27 C40 C39 -178.5(12) . . . . ?
C28 C27 C40 C35 6.4(17) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C28 C33 C34 C35 -8(3) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C32 C33 C28 C27 -173.5(17) . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C32 C33 C34 C35 170.7(19) . . . . ?
C34 C33 C28 C27 5.7(19) . . . . ?
C34 C33 C28 C29 179(2) . . . . ?
C34 C33 C32 C31 -179(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.068 0.000 0.018 1261.2 301.8 '5.2 BrC6H5'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_rt260_120k
_database_code_depnum_ccdc_archive 'CCDC 2166360'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8(C7 H8)'
_chemical_formula_sum            'C54.60 H40.40 Ag2 Fe N6'
_chemical_formula_weight         1052.12
_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'
Ag Ag -0.8971 1.1015 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.3993(3)
_cell_length_b                   22.2116(4)
_cell_length_c                   14.5770(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4662.18(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2824
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.8260
_cell_measurement_theta_min      3.6100
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         3.264
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -60.00   1.00   22.50    --  -19.95-178.00-120.00   29
  2  ω    -42.00  91.00   1.00   22.50    --   20.73   0.00-150.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328266000
_diffrn_orient_matrix_UB_12      -0.0065502000
_diffrn_orient_matrix_UB_13      -0.0348938000
_diffrn_orient_matrix_UB_21      -0.0245462000
_diffrn_orient_matrix_UB_22      -0.0267285000
_diffrn_orient_matrix_UB_23      -0.0109792000
_diffrn_orient_matrix_UB_31      -0.0273044000
_diffrn_orient_matrix_UB_32      0.0162143000
_diffrn_orient_matrix_UB_33      -0.0320831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3920
_reflns_number_total             6030
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+5.6480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C28) =
Uanis(C22)
3. Others
 Fixed Sof: C28(0.9) H28(0.9) C23(0.9) C24(0.9) H24(0.9) C25(0.9) H25(0.9)
 C22(0.9) H22A(0.9) H22B(0.9) H22C(0.9) C27(0.9) H27(0.9) C26(0.9) H26(0.9)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C6(H6), C4(H4), C20(H20), C10(H10), C12(H12), C15(H15),
 C19(H19), C17(H17), C18(H18), C13(H13), C11(H11), C28(H28), C24(H24), C25(H25),
  C27(H27), C26(H26)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
Ag1 Ag 0.73693(2) 0.52375(2) 0.76334(2) 0.01935(12) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.01059(19) Uani 1 2 d S . P . .
N3 N 0.4756(2) 0.58888(16) 0.5039(2) 0.0132(8) Uani 1 1 d . . . . .
N1 N 0.5889(2) 0.50923(16) 0.6000(3) 0.0146(8) Uani 1 1 d . . . . .
N2 N 0.9000(2) 0.51247(15) 0.9125(3) 0.0135(8) Uani 1 1 d . . . . .
C1 C 0.6416(3) 0.5156(2) 0.6574(3) 0.0179(10) Uani 1 1 d . . . . .
C7 C 0.3891(3) 0.6116(2) 0.5051(3) 0.0162(9) Uani 1 1 d . . . . .
H7 H 0.339552 0.584849 0.502844 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8402(3) 0.5183(2) 0.8610(3) 0.0166(10) Uani 1 1 d . . . . .
C3 C 0.5457(3) 0.6292(2) 0.5058(3) 0.0165(9) Uani 1 1 d . . . . .
H3 H 0.606421 0.614891 0.504055 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3696(3) 0.6723(2) 0.5094(3) 0.0209(11) Uani 1 1 d . . . . .
H6 H 0.308265 0.685378 0.510384 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4417(3) 0.7142(2) 0.5123(3) 0.0165(10) Uani 1 1 d . . . . .
C4 C 0.5315(3) 0.6910(2) 0.5103(3) 0.0186(10) Uani 1 1 d . . . . .
H4 H 0.582180 0.716940 0.511946 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4229(3) 0.7800(2) 0.5194(3) 0.0212(11) Uani 1 1 d . . . . .
C20 C 0.3615(3) 0.7816(2) 0.3595(4) 0.0279(12) Uani 1 1 d . . . . .
H20 H 0.374325 0.740876 0.352113 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4243(4) 0.8744(2) 0.6069(4) 0.0332(13) Uani 1 1 d . . . . .
C21 C 0.3807(3) 0.8102(2) 0.4442(4) 0.0257(12) Uani 1 1 d . . . . .
C10 C 0.4914(4) 0.7836(3) 0.6761(4) 0.0331(13) Uani 1 1 d . . . . .
H10 H 0.504634 0.742689 0.673536 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4460(3) 0.8115(2) 0.5999(4) 0.0265(12) Uani 1 1 d . . . . .
C16 C 0.3598(3) 0.8735(2) 0.4536(4) 0.0324(13) Uani 1 1 d . . . . .
C12 C 0.4960(5) 0.8780(3) 0.7578(4) 0.0484(18) Uani 1 1 d . . . . .
H12 H 0.513850 0.899806 0.809300 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3802(4) 0.9027(2) 0.5355(5) 0.0382(15) Uani 1 1 d . . . . .
H15 H 0.363280 0.942914 0.542084 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3241(4) 0.8136(3) 0.2885(4) 0.0391(15) Uani 1 1 d . . . . .
H19 H 0.313044 0.794627 0.232670 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3187(4) 0.9037(3) 0.3788(5) 0.0425(16) Uani 1 1 d . . . . .
H17 H 0.302766 0.944082 0.384833 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3019(4) 0.8752(3) 0.2988(5) 0.0476(17) Uani 1 1 d . . . . .
H18 H 0.275628 0.896240 0.250136 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4512(4) 0.9059(3) 0.6885(5) 0.0460(17) Uani 1 1 d . . . . .
H13 H 0.437464 0.946619 0.693774 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5160(4) 0.8154(3) 0.7523(4) 0.0431(16) Uani 1 1 d . . . . .
H11 H 0.545768 0.796189 0.800728 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7088(8) 0.8293(6) 0.4088(9) 0.1079(18) Uani 0.9 1 d . . P . .
H28 H 0.755590 0.805391 0.433243 0.130 Uiso 0.9 1 calc R U P . .
C23 C 0.6647(8) 0.8650(6) 0.4638(9) 0.1079(18) Uani 0.9 1 d . . P . .
C24 C 0.5935(8) 0.8995(6) 0.4226(8) 0.1079(18) Uani 0.9 1 d . . P . .
H24 H 0.562065 0.928872 0.455815 0.130 Uiso 0.9 1 calc R U P . .
C25 C 0.5720(8) 0.8888(6) 0.3339(8) 0.1079(18) Uani 0.9 1 d . . P . .
H25 H 0.521071 0.909397 0.310339 0.130 Uiso 0.9 1 calc R U P . .
C22 C 0.6939(7) 0.8659(5) 0.5564(7) 0.1079(18) Uani 0.9 1 d . . P . .
H22A H 0.727274 0.829564 0.569958 0.162 Uiso 0.9 1 calc R U P . .
H22B H 0.640596 0.868782 0.595721 0.162 Uiso 0.9 1 calc R U P . .
H22C H 0.733638 0.899984 0.566424 0.162 Uiso 0.9 1 calc R U P . .
C27 C 0.6901(8) 0.8244(6) 0.3127(8) 0.1079(18) Uani 0.9 1 d . . P . .
H27 H 0.728462 0.802010 0.274384 0.130 Uiso 0.9 1 calc R U P . .
C26 C 0.6138(8) 0.8538(6) 0.2794(9) 0.1079(18) Uani 0.9 1 d . . P . .
H26 H 0.593584 0.848233 0.219370 0.130 Uiso 0.9 1 calc R U 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
Ag1 C1 2.073(5) . ?
Ag1 C2 2.062(5) . ?
Fe1 N3 2.006(4) 5_666 ?
Fe1 N3 2.006(4) . ?
Fe1 N1 1.950(4) . ?
Fe1 N1 1.950(4) 5_666 ?
Fe1 N2 1.944(4) 4_466 ?
Fe1 N2 1.944(4) 8_755 ?
N3 C7 1.343(5) . ?
N3 C3 1.350(5) . ?
N1 C1 1.139(6) . ?
N2 C2 1.149(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.394(6) . ?
C5 C4 1.392(6) . ?
C5 C8 1.490(6) . ?
C4 H4 0.9300 . ?
C8 C21 1.421(7) . ?
C8 C9 1.407(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.415(7) . ?
C20 C19 1.366(7) . ?
C14 C9 1.436(7) . ?
C14 C15 1.372(8) . ?
C14 C13 1.432(8) . ?
C21 C16 1.444(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.429(7) . ?
C10 C11 1.363(7) . ?
C16 C15 1.390(8) . ?
C16 C17 1.411(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(9) . ?
C12 C11 1.422(9) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.413(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(9) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C28 C23 1.293(16) . ?
C28 C27 1.429(14) . ?
C23 C24 1.414(16) . ?
C23 C22 1.415(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.351(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.264(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.367(15) . ?
C26 H26 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
C2 Ag1 C1 170.44(17) . . ?
N3 Fe1 N3 180.0 . 5_666 ?
N1 Fe1 N3 90.54(14) 5_666 . ?
N1 Fe1 N3 90.54(14) . 5_666 ?
N1 Fe1 N3 89.46(14) . . ?
N1 Fe1 N3 89.46(14) 5_666 5_666 ?
N1 Fe1 N1 180.0 . 5_666 ?
N2 Fe1 N3 89.52(14) 8_755 5_666 ?
N2 Fe1 N3 89.53(14) 4_466 . ?
N2 Fe1 N3 90.47(14) 8_755 . ?
N2 Fe1 N3 90.48(14) 4_466 5_666 ?
N2 Fe1 N1 89.38(15) 8_755 . ?
N2 Fe1 N1 90.62(15) 4_466 . ?
N2 Fe1 N1 89.38(15) 4_466 5_666 ?
N2 Fe1 N1 90.62(15) 8_755 5_666 ?
N2 Fe1 N2 180.0 8_755 4_466 ?
C7 N3 Fe1 122.2(3) . . ?
C7 N3 C3 116.3(4) . . ?
C3 N3 Fe1 121.5(3) . . ?
C1 N1 Fe1 178.6(4) . . ?
C2 N2 Fe1 178.3(4) . 4_566 ?
N1 C1 Ag1 177.8(4) . . ?
N3 C7 H7 118.1 . . ?
N3 C7 C6 123.9(4) . . ?
C6 C7 H7 118.1 . . ?
N2 C2 Ag1 175.9(4) . . ?
N3 C3 H3 118.5 . . ?
N3 C3 C4 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C6 C5 C8 121.4(4) . . ?
C4 C5 C6 116.4(4) . . ?
C4 C5 C8 122.3(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C21 C8 C5 119.1(4) . . ?
C9 C8 C5 120.1(4) . . ?
C9 C8 C21 120.7(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C15 C14 C9 119.5(5) . . ?
C15 C14 C13 122.1(5) . . ?
C13 C14 C9 118.3(6) . . ?
C8 C21 C16 118.3(5) . . ?
C20 C21 C8 123.0(4) . . ?
C20 C21 C16 118.6(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.9(5) . . ?
C8 C9 C14 119.4(5) . . ?
C8 C9 C10 122.8(5) . . ?
C10 C9 C14 117.8(5) . . ?
C15 C16 C21 119.6(5) . . ?
C15 C16 C17 121.9(5) . . ?
C17 C16 C21 118.5(6) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(6) . . ?
C12 C13 H13 119.1 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C23 C28 H28 117.9 . . ?
C23 C28 C27 124.2(15) . . ?
C27 C28 H28 117.9 . . ?
C28 C23 C24 115.1(14) . . ?
C28 C23 C22 117.0(14) . . ?
C24 C23 C22 127.8(14) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(14) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 116.5 . . ?
C26 C25 C24 126.9(15) . . ?
C26 C25 H25 116.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 H27 121.2 . . ?
C26 C27 C28 117.6(13) . . ?
C26 C27 H27 121.2 . . ?
C25 C26 C27 116.9(14) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?

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 N3 C7 C6 178.8(3) . . . . ?
Fe1 N3 C3 C4 -178.7(3) . . . . ?
N3 C7 C6 C5 0.4(7) . . . . ?
N3 C3 C4 C5 -0.5(7) . . . . ?
C7 N3 C3 C4 1.0(6) . . . . ?
C7 C6 C5 C4 0.2(7) . . . . ?
C7 C6 C5 C8 -178.4(4) . . . . ?
C3 N3 C7 C6 -1.0(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C6 C5 C8 C21 -67.9(6) . . . . ?
C6 C5 C8 C9 111.6(5) . . . . ?
C5 C8 C21 C20 -4.7(7) . . . . ?
C5 C8 C21 C16 177.7(4) . . . . ?
C5 C8 C9 C14 -177.7(4) . . . . ?
C5 C8 C9 C10 2.8(7) . . . . ?
C4 C5 C8 C21 113.6(5) . . . . ?
C4 C5 C8 C9 -66.9(6) . . . . ?
C8 C5 C4 C3 178.5(4) . . . . ?
C8 C21 C16 C15 -0.8(7) . . . . ?
C8 C21 C16 C17 179.5(5) . . . . ?
C20 C21 C16 C15 -178.5(5) . . . . ?
C20 C21 C16 C17 1.8(7) . . . . ?
C20 C19 C18 C17 1.0(10) . . . . ?
C21 C8 C9 C14 1.8(7) . . . . ?
C21 C8 C9 C10 -177.7(5) . . . . ?
C21 C20 C19 C18 -1.5(9) . . . . ?
C21 C16 C15 C14 3.6(8) . . . . ?
C21 C16 C17 C18 -2.4(8) . . . . ?
C9 C8 C21 C20 175.8(5) . . . . ?
C9 C8 C21 C16 -1.8(7) . . . . ?
C9 C14 C15 C16 -3.6(8) . . . . ?
C9 C14 C13 C12 0.1(8) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C15 C14 C9 C8 0.9(8) . . . . ?
C15 C14 C9 C10 -179.6(5) . . . . ?
C15 C14 C13 C12 -178.9(6) . . . . ?
C15 C16 C17 C18 177.9(6) . . . . ?
C19 C20 C21 C8 -177.5(5) . . . . ?
C19 C20 C21 C16 0.1(7) . . . . ?
C17 C16 C15 C14 -176.7(5) . . . . ?
C13 C14 C9 C8 -178.1(5) . . . . ?
C13 C14 C9 C10 1.4(7) . . . . ?
C13 C14 C15 C16 175.3(5) . . . . ?
C13 C12 C11 C10 1.3(9) . . . . ?
C11 C10 C9 C8 177.8(5) . . . . ?
C11 C10 C9 C14 -1.7(8) . . . . ?
C11 C12 C13 C14 -1.5(9) . . . . ?
C28 C23 C24 C25 5.8(15) . . . . ?
C28 C27 C26 C25 8.2(16) . . . . ?
C23 C28 C27 C26 -8.2(16) . . . . ?
C23 C24 C25 C26 -5.9(17) . . . . ?
C24 C25 C26 C27 -1.5(18) . . . . ?
C22 C23 C24 C25 -175.4(9) . . . . ?
C27 C28 C23 C24 0.9(16) . . . . ?
C27 C28 C23 C22 -177.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.656
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_rt291_panagno2bz_120k
_database_code_depnum_ccdc_archive 'CCDC 2166367'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 0.9[NO2C6H5], 0.9[NO2C6H5]'
_chemical_formula_sum            'C52.80 H35 Ag2 Fe N7.80 O3.60'
_chemical_formula_weight         1107.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.0939(4)
_cell_length_b                   22.2731(7)
_cell_length_c                   14.7007(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4614.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2037
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.1450
_cell_measurement_theta_min      3.9970
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2221
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6882
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_min         3.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  85.00   1.00   30.00    --   15.83 178.00 -60.00   50
  2  ω    -43.00  27.00   1.00   30.00    --   15.83 -19.00   0.00   70
  3  ω     11.00  45.00   1.00   30.00    --   15.83 -99.00 -30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107279000
_diffrn_orient_matrix_UB_12      0.0295537000
_diffrn_orient_matrix_UB_13      -0.0146661000
_diffrn_orient_matrix_UB_21      0.0486272000
_diffrn_orient_matrix_UB_22      -0.0049358000
_diffrn_orient_matrix_UB_23      0.0100330000
_diffrn_orient_matrix_UB_31      0.0073682000
_diffrn_orient_matrix_UB_32      -0.0107758000
_diffrn_orient_matrix_UB_33      -0.0448519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1888
_reflns_number_total             2518
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+25.3803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1684
_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(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C20) = Uanis(C19) = Uanis(C18) =
Uanis(C17) = Uanis(C16)
3. Others
 Fixed Sof: C19(0.5) H19(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5)
 H16(0.5) C7(0.5) C20(0.5) C15(0.5) C14(0.5) H14(0.5) C13(0.5) C12(0.5)
 H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5) C8(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C5(H5), C19(H19), C18(H18), C17(H17), C16(H16),
 C14(H14), C12(H12), C11(H11), C10(H10), C9(H9)
4.b Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,C8)
;
_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
Ag1 Ag 0.500000 0.77395(3) 0.750000 0.0234(2) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.750000 0.500000 0.0109(3) Uani 1 4 d S T P . .
N2 N 0.2707(4) 0.6612(3) 0.500000 0.0155(13) Uani 1 2 d S T P . .
N1 N 0.3458(3) 0.76011(19) 0.5928(3) 0.0162(9) Uani 1 1 d . . . . .
C1 C 0.4018(4) 0.7669(2) 0.6474(4) 0.0214(12) Uani 1 1 d . . . . .
C6 C 0.3586(6) 0.6378(3) 0.500000 0.0250(18) Uani 1 2 d S T P . .
H6 H 0.410161 0.663902 0.500000 0.030 Uiso 1 2 calc R U P . .
C2 C 0.1986(5) 0.6220(3) 0.500000 0.0157(15) Uani 1 2 d S T P . .
H2 H 0.136998 0.636959 0.500000 0.019 Uiso 1 2 calc R U P . .
C4 C 0.3025(6) 0.5366(3) 0.500000 0.0292(19) Uani 1 2 d S T P . .
C3 C 0.2110(6) 0.5611(4) 0.500000 0.0236(17) Uani 1 2 d S T P . .
H3 H 0.158420 0.535843 0.500000 0.028 Uiso 1 2 calc R U P . .
C5 C 0.3756(6) 0.5772(4) 0.500000 0.033(2) Uani 1 2 d S T P . .
H5 H 0.437858 0.563313 0.500000 0.040 Uiso 1 2 calc R U P . .
C19 C 0.3823(9) 0.4711(6) 0.6419(9) 0.0400(9) Uani 0.5 1 d . . P A -1
H19 H 0.369217 0.511834 0.647428 0.048 Uiso 0.5 1 calc R U P A -1
C18 C 0.4186(10) 0.4414(6) 0.7147(10) 0.0400(9) Uani 0.5 1 d . . P A -1
H18 H 0.426867 0.461606 0.769498 0.048 Uiso 0.5 1 calc R U P A -1
C17 C 0.4431(10) 0.3819(6) 0.7081(10) 0.0400(9) Uani 0.5 1 d . . P A -1
H17 H 0.467537 0.361960 0.758560 0.048 Uiso 0.5 1 calc R U P A -1
C16 C 0.4318(10) 0.3521(6) 0.6286(9) 0.0400(9) Uani 0.5 1 d . . P A -1
H16 H 0.450771 0.312240 0.623705 0.048 Uiso 0.5 1 calc R U P A -1
C7 C 0.3231(7) 0.4700(4) 0.4910(15) 0.0400(9) Uani 0.5 1 d . . P A -1
C20 C 0.3639(10) 0.4425(6) 0.5586(9) 0.0400(9) Uani 0.5 1 d . . P A -1
C15 C 0.3920(10) 0.3811(6) 0.5546(10) 0.0400(9) Uani 0.5 1 d . . P A -1
C14 C 0.3747(9) 0.3509(6) 0.4743(8) 0.0400(9) Uani 0.5 1 d . . P A -1
H14 H 0.393219 0.310897 0.470266 0.048 Uiso 0.5 1 calc R U P A -1
C13 C 0.3308(6) 0.3772(3) 0.3985(5) 0.0400(9) Uani 0.5 1 d G . P A -1
C12 C 0.3093(6) 0.3435(3) 0.3215(6) 0.0400(9) Uani 0.5 1 d G . P A -1
H12 H 0.327505 0.303445 0.318266 0.048 Uiso 0.5 1 calc R U P A -1
C11 C 0.2607(6) 0.3698(3) 0.2495(5) 0.0400(9) Uani 0.5 1 d G . P A -1
H11 H 0.246407 0.347268 0.198049 0.048 Uiso 0.5 1 calc R U P A -1
C10 C 0.2336(6) 0.4297(3) 0.2544(5) 0.0400(9) Uani 0.5 1 d G . P . .
H10 H 0.201081 0.447256 0.206237 0.048 Uiso 0.5 1 calc R U P A .
C9 C 0.2550(6) 0.4633(3) 0.3314(6) 0.0400(9) Uani 0.5 1 d G . P A -1
H9 H 0.236851 0.503422 0.334643 0.048 Uiso 0.5 1 calc R U P A -1
C8 C 0.3036(6) 0.4371(3) 0.4034(5) 0.0400(9) Uani 0.5 1 d G . 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
Ag1 C1 2.053(5) 3_656 ?
Ag1 C1 2.053(5) . ?
Fe1 N2 2.000(6) . ?
Fe1 N2 2.000(6) 13_566 ?
Fe1 N1 1.932(4) 6_565 ?
Fe1 N1 1.932(4) 13_566 ?
Fe1 N1 1.932(4) . ?
Fe1 N1 1.932(4) 10_556 ?
N2 C6 1.344(9) . ?
N2 C2 1.339(9) . ?
N1 C1 1.136(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(10) . ?
C4 C3 1.401(11) . ?
C4 C5 1.370(11) . ?
C4 C7 1.517(13) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.357(19) . ?
C19 C20 1.405(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.374(18) . ?
C17 H17 0.9300 . ?
C17 C16 1.354(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(19) . ?
C7 C20 1.30(2) . ?
C7 C8 1.51(2) . ?
C20 C15 1.424(19) . ?
C15 C14 1.380(17) . ?
C14 H14 0.9300 . ?
C14 C13 1.403(14) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 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 Ag1 C1 171.2(3) 3_656 . ?
N2 Fe1 N2 180.0 13_566 . ?
N1 Fe1 N2 89.23(17) . 13_566 ?
N1 Fe1 N2 90.77(17) 10_556 . ?
N1 Fe1 N2 90.77(17) 13_566 13_566 ?
N1 Fe1 N2 89.23(17) 6_565 . ?
N1 Fe1 N2 89.23(17) 10_556 13_566 ?
N1 Fe1 N2 89.23(17) 13_566 . ?
N1 Fe1 N2 90.77(17) . . ?
N1 Fe1 N2 90.77(17) 6_565 13_566 ?
N1 Fe1 N1 90.2(2) . 6_565 ?
N1 Fe1 N1 180.0 10_556 6_565 ?
N1 Fe1 N1 90.2(2) 13_566 10_556 ?
N1 Fe1 N1 89.8(2) . 10_556 ?
N1 Fe1 N1 180.0 . 13_566 ?
N1 Fe1 N1 89.8(2) 13_566 6_565 ?
C6 N2 Fe1 121.1(5) . . ?
C2 N2 Fe1 122.3(5) . . ?
C2 N2 C6 116.6(6) . . ?
C1 N1 Fe1 179.0(5) . . ?
N1 C1 Ag1 176.2(5) . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C5 122.8(8) . . ?
C5 C6 H6 118.6 . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C3 123.3(7) . . ?
C3 C2 H2 118.3 . . ?
C3 C4 C7 123.9(7) . . ?
C5 C4 C3 115.8(7) . . ?
C5 C4 C7 120.0(8) . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 H5 119.4 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.4(12) . . ?
C20 C19 H19 118.8 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(14) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(14) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(12) . . ?
C15 C16 H16 120.1 . . ?
C20 C7 C4 118.6(14) . . ?
C20 C7 C8 120.2(10) . . ?
C8 C7 C4 121.0(13) . . ?
C19 C20 C15 114.8(12) . . ?
C7 C20 C19 122.2(12) . . ?
C7 C20 C15 122.9(13) . . ?
C16 C15 C20 121.9(13) . . ?
C14 C15 C16 121.0(11) . . ?
C14 C15 C20 117.1(13) . . ?
C15 C14 H14 118.2 . . ?
C15 C14 C13 123.6(11) . . ?
C13 C14 H14 118.2 . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 C8 120.0 . . ?
C8 C13 C14 118.7(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C13 C8 C7 117.5(7) . . ?
C9 C8 C7 122.4(7) . . ?
C9 C8 C13 120.0 . . ?

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 C6 C5 180.0 . . . . ?
Fe1 N2 C2 C3 180.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C4 C7 C20 C19 5(2) . . . . ?
C4 C7 C20 C15 -175.7(11) . . . . ?
C4 C7 C8 C13 175.5(7) . . . . ?
C4 C7 C8 C9 -8.6(13) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C20 -116.4(10) . . . . ?
C3 C4 C7 C8 68.1(13) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C20 69.9(15) . . . . ?
C5 C4 C7 C8 -105.6(8) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C19 C20 C15 C16 2(2) . . . . ?
C19 C20 C15 C14 179.5(13) . . . . ?
C18 C19 C20 C7 175.1(14) . . . . ?
C18 C19 C20 C15 -4(2) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C17 C16 C15 C20 1(2) . . . . ?
C17 C16 C15 C14 -176.3(13) . . . . ?
C16 C15 C14 C13 177.1(12) . . . . ?
C7 C4 C3 C2 -174.0(10) . . . . ?
C7 C4 C5 C6 174.2(10) . . . . ?
C7 C20 C15 C16 -177.3(14) . . . . ?
C7 C20 C15 C14 0(2) . . . . ?
C20 C19 C18 C17 3(2) . . . . ?
C20 C7 C8 C13 0.0(15) . . . . ?
C20 C7 C8 C9 175.9(10) . . . . ?
C20 C15 C14 C13 -1(2) . . . . ?
C15 C14 C13 C12 -175.6(10) . . . . ?
C15 C14 C13 C8 0.6(16) . . . . ?
C14 C13 C12 C11 176.2(10) . . . . ?
C14 C13 C8 C7 -0.2(10) . . . . ?
C14 C13 C8 C9 -176.3(10) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C8 C7 176.0(9) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 -175.8(9) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C8 C7 C20 C19 -179.1(11) . . . . ?
C8 C7 C20 C15 0(2) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 360 electrons were 
found in a volume of 1095Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[NO2C6H5], 0.9[NO2C6H5] per Asymmetric Unit 
which account for 461 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.040 548 180 '3.6 NO2C6H5'
2 0.500 1.000 -0.015 547 180 '3.6 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_rt601_panauch3bz_140k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166372'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rt601_panauch3bz_140k_auto 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
_vrf_PLAT971_rt601_panauch3bz_140k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.55Ang From Au1             2.87 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT972_rt601_panauch3bz_140k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  1.05Ang From C3             -3.34 eA-3
RESPONSE: This alert may be related to the inherent positional disorder of the anthracene moieties
;
_vrf_PLAT973_rt601_panauch3bz_140k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au4       1.94 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2.667(C7 H8)'
_chemical_formula_sum            'C60.67 H47.33 Au2 Fe N6'
_chemical_formula_weight         1310.16
_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                   13.2644(4)
_cell_length_b                   13.7480(6)
_cell_length_c                   23.2743(8)
_cell_angle_alpha                74.165(3)
_cell_angle_beta                 83.500(3)
_cell_angle_gamma                70.209(3)
_cell_volume                     3841.0(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8340
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      26.4150
_cell_measurement_theta_min      3.1330
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    6.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.823
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  86.00   1.00    2.50    --   16.99  57.00 -90.00   26
  2  ω    -48.00  37.00   1.00    2.50    --   16.99 -57.00   0.00   85
  3  ω    -14.00  20.00   1.00    2.50    --   16.99  77.00 120.00   34
  4  ω    -15.00  23.00   1.00    2.50    --   16.99  84.00 -10.00   38
  5  ω    -28.00  48.00   1.00    2.50    --   16.99 -84.00-130.00   76
  6  ω    -52.00  38.00   1.00    2.50    --   16.99 -57.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114486000
_diffrn_orient_matrix_UB_12      -0.0561835000
_diffrn_orient_matrix_UB_13      0.0091037000
_diffrn_orient_matrix_UB_21      -0.0235279000
_diffrn_orient_matrix_UB_22      0.0017041000
_diffrn_orient_matrix_UB_23      -0.0263002000
_diffrn_orient_matrix_UB_31      0.0504662000
_diffrn_orient_matrix_UB_32      -0.0069995000
_diffrn_orient_matrix_UB_33      -0.0151472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11516
_reflns_number_total             15191
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.723
_refine_diff_density_min         -3.736
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         15191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0045P)²+4.3468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C30(H30), C11(H11), C7(H7), C45(H45), C10(H10), C52(H52), C27(H27),
 C46(H46), C24(H24), C14(H14), C41(H41), C21(H21), C8(H8), C49(H49), C19(H19),
 C23(H23), C29(H29), C43(H43), C66(H66), C38(H38), C57(H57), C17(H17), C54(H54),
  C91(H91), C53(H53), C42(H42), C48(H48), C59(H59), C40(H40), C22(H22),
 C62(H62), C55(H55), C90(H90), C16(H16), C36(H36), C68(H68), C67(H67), C70(H70),
  C33(H33), C60(H60), C69(H69), C15(H15), C61(H61), C77(H77), C84(H84),
 C88(H88), C89(H89), C87(H87), C76(H76), C80(H80), C34(H34), C35(H35), C74(H74),
  C75(H75), C83(H83), C81(H81), C73(H73), C82(H82)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C78(H78A,H78B,H78C), C71(H71A,H71B,H71C), C85(H85A,H85B,
 H85C)
;
_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
Au4 Au 0.45247(2) 0.16843(2) 0.65919(2) 0.02165(7) Uani 1 1 d . . . . .
Au3 Au 0.62196(2) 0.30587(2) 0.33469(2) 0.02779(8) Uani 1 1 d . . . . .
Au2 Au 0.500000 0.000000 0.000000 0.03052(11) Uani 1 2 d S . P . .
Au1 Au 0.500000 0.500000 0.000000 0.04229(13) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0168(3) Uani 1 2 d S . P . .
N8 N 0.4061(4) 0.2039(5) 0.1892(2) 0.0231(13) Uani 1 1 d . . . . .
N2 N 0.5446(4) 0.0838(4) 0.1037(2) 0.0259(14) Uani 1 1 d . . . . .
N7 N 0.7404(4) 0.0810(4) 0.1555(2) 0.0212(13) Uani 1 1 d . . . . .
N4 N 0.6009(4) 0.2123(5) 0.2300(2) 0.0309(15) Uani 1 1 d . . . . .
N9 N 0.6409(4) 0.4672(4) 0.5536(2) 0.0201(12) Uani 1 1 d . . . . .
N5 N 0.6006(4) 0.4146(5) 0.4386(2) 0.0261(14) Uani 1 1 d . . . . .
N6 N 0.4843(4) 0.3538(4) 0.5540(2) 0.0226(13) Uani 1 1 d . . . . .
N1 N 0.5762(4) 0.0128(4) 0.2318(2) 0.0161(12) Uani 1 1 d . . . . .
C4 C 0.6123(5) 0.2461(6) 0.2679(3) 0.0281(17) Uani 1 1 d . . . . .
Fe1 Fe 0.57197(6) 0.14829(8) 0.16705(4) 0.0169(2) Uani 1 1 d . . . . .
C2 C 0.5290(5) 0.0520(6) 0.0658(3) 0.0289(17) Uani 1 1 d . . . . .
C51 C 0.8921(5) 0.3943(5) 0.7273(3) 0.0218(15) Uani 1 1 d . . . . .
C5 C 0.6164(5) 0.3720(6) 0.4012(3) 0.0253(17) Uani 1 1 d . . . . .
C26 C 0.3591(5) 0.3013(5) 0.1991(3) 0.0237(16) Uani 1 1 d . . . . .
H26 H 0.399699 0.348848 0.191931 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3456(5) 0.1403(6) 0.1975(3) 0.0249(16) Uani 1 1 d . . . . .
H30 H 0.376592 0.071743 0.189824 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7847(5) -0.0213(5) 0.1542(3) 0.0238(16) Uani 1 1 d . . . . .
H11 H 0.738281 -0.060847 0.154042 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8081(5) 0.1351(5) 0.1554(3) 0.0221(16) Uani 1 1 d . . . . .
H7 H 0.778856 0.208071 0.156160 0.027 Uiso 1 1 calc R U . . .
C25 C 1.1354(5) -0.1062(5) 0.1021(3) 0.0230(16) Uani 1 1 d . . . . .
C18 C 1.2582(5) -0.1216(5) 0.1979(3) 0.0259(16) Uani 1 1 d . . . . .
C12 C 1.0831(5) -0.0691(5) 0.1517(3) 0.0218(15) Uani 1 1 d . . . . .
C45 C 0.6558(5) 0.5428(5) 0.5745(3) 0.0266(17) Uani 1 1 d . . . . .
H45 H 0.606600 0.613198 0.563470 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1920(5) 0.2693(6) 0.2291(3) 0.0261(16) Uani 1 1 d . . . . .
C58 C 1.0935(5) 0.3914(6) 0.6714(3) 0.0347(19) Uani 1 1 d . . . . .
C31 C 0.0783(5) 0.3055(5) 0.2511(3) 0.0260(16) Uani 1 1 d . . . . .
C10 C 0.8938(5) -0.0729(5) 0.1531(3) 0.0209(15) Uani 1 1 d . . . . .
H10 H 0.920503 -0.145720 0.151804 0.025 Uiso 1 1 calc R U . . .
C52 C 0.7947(5) 0.3883(5) 0.7597(3) 0.0287(17) Uani 1 1 d . . . . .
H52 H 0.736507 0.389811 0.738765 0.034 Uiso 1 1 calc R U . . .
C50 C 0.9052(5) 0.4034(5) 0.6657(3) 0.0257(16) Uani 1 1 d . . . . .
C44 C -0.0063(5) 0.3383(5) 0.2119(3) 0.0230(16) Uani 1 1 d . . . . .
C9 C 0.9642(5) -0.0185(5) 0.1538(3) 0.0194(15) Uani 1 1 d . . . . .
C27 C 0.2538(5) 0.3352(5) 0.2194(3) 0.0260(16) Uani 1 1 d . . . . .
H27 H 0.224137 0.404213 0.226520 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7389(5) 0.5243(6) 0.6115(3) 0.0276(17) Uani 1 1 d . . . . .
H46 H 0.745263 0.581068 0.625160 0.033 Uiso 1 1 calc R U . . .
C20 C 1.2503(5) -0.1478(5) 0.0996(3) 0.0271(17) Uani 1 1 d . . . . .
C24 C 1.0789(5) -0.1041(6) 0.0530(3) 0.0292(17) Uani 1 1 d . . . . .
H24 H 1.002866 -0.075393 0.053127 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0963(5) -0.0496(5) 0.2544(3) 0.0277(17) Uani 1 1 d . . . . .
H14 H 1.020616 -0.019599 0.257531 0.033 Uiso 1 1 calc R U . . .
C65 C 0.1970(5) 0.3407(6) 0.0205(3) 0.0338(19) Uani 1 1 d . . . . .
C41 C -0.1808(5) 0.4040(5) 0.1350(3) 0.0320(18) Uani 1 1 d . . . . .
H41 H -0.238769 0.425821 0.108869 0.038 Uiso 1 1 calc R U . . .
C63 C 1.0059(5) 0.4001(6) 0.6371(3) 0.0320(19) Uani 1 1 d . . . . .
C21 C 1.3019(6) -0.1850(6) 0.0493(3) 0.0338(19) Uani 1 1 d . . . . .
H21 H 1.377952 -0.212022 0.047529 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1432(5) -0.0782(5) 0.2005(3) 0.0242(16) Uani 1 1 d . . . . .
C8 C 0.9179(5) 0.0892(5) 0.1543(3) 0.0244(16) Uani 1 1 d . . . . .
H8 H 0.962448 0.130852 0.153901 0.029 Uiso 1 1 calc R U . . .
C49 C 0.7124(5) 0.3694(6) 0.5703(3) 0.0304(17) Uani 1 1 d . . . . .
H49 H 0.704359 0.313873 0.556173 0.037 Uiso 1 1 calc R U . . .
C19 C 1.3082(5) -0.1533(5) 0.1474(3) 0.0304(18) Uani 1 1 d . . . . .
H19 H 1.384282 -0.179590 0.145251 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1312(6) -0.1423(6) 0.0060(3) 0.039(2) Uani 1 1 d . . . . .
H23 H 1.091619 -0.142022 -0.025631 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1159(5) 0.3776(6) 0.2333(3) 0.0293(17) Uani 1 1 d . . . . .
C29 C 0.2392(5) 0.1708(6) 0.2170(3) 0.0292(17) Uani 1 1 d . . . . .
H29 H 0.198832 0.123550 0.221903 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0098(5) 0.3342(5) 0.1506(3) 0.0280(17) Uani 1 1 d . . . . .
H43 H 0.080706 0.309385 0.135282 0.034 Uiso 1 1 calc R U . . .
C66 C 0.2571(6) 0.2383(7) 0.0489(3) 0.038(2) Uani 1 1 d . . . . .
H66 H 0.315546 0.228907 0.072255 0.046 Uiso 1 1 calc R U . . .
C38 C -0.1341(6) 0.3828(6) 0.2916(3) 0.037(2) Uani 1 1 d . . . . .
H38 H -0.205683 0.412072 0.304981 0.044 Uiso 1 1 calc R U . . .
N3 N 0.5554(5) 0.2889(6) 0.1035(3) 0.0384(19) Uani 1 1 d . . . . .
C57 C 1.0777(5) 0.3858(6) 0.7322(3) 0.0355(19) Uani 1 1 d . . . . .
H57 H 1.135365 0.381439 0.754577 0.043 Uiso 1 1 calc R U . . .
C17 C 1.3178(5) -0.1334(6) 0.2476(3) 0.0324(18) Uani 1 1 d . . . . .
H17 H 1.393699 -0.162069 0.245696 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8689(5) 0.3756(5) 0.8518(3) 0.0290(17) Uani 1 1 d . . . . .
H54 H 0.860613 0.368682 0.893696 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0524(6) 0.3471(6) 0.3319(3) 0.037(2) Uani 1 1 d . . . . .
C91 C 0.4052(6) 0.3317(7) 0.7791(3) 0.043(2) Uani 1 1 d . . . . .
H91 H 0.378409 0.296127 0.757765 0.052 Uiso 1 1 calc R U . . .
C53 C 0.7835(5) 0.3806(5) 0.8190(3) 0.0275(17) Uani 1 1 d . . . . .
H53 H 0.717309 0.378529 0.838798 0.033 Uiso 1 1 calc R U . . .
C42 C -0.0734(5) 0.3646(5) 0.1142(3) 0.0298(17) Uani 1 1 d . . . . .
H42 H -0.060028 0.359711 0.073932 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0579(5) 0.3085(6) 0.3114(3) 0.0323(18) Uani 1 1 d . . . . .
C48 C 0.7971(5) 0.3447(6) 0.6068(3) 0.0338(19) Uani 1 1 d . . . . .
H48 H 0.845161 0.273647 0.617224 0.041 Uiso 1 1 calc R U . . .
C59 C 1.1953(5) 0.3885(7) 0.6417(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 1.254386 0.382367 0.663621 0.053 Uiso 1 1 calc R U . . .
C40 C -0.1996(5) 0.4101(5) 0.1926(3) 0.0304(18) Uani 1 1 d . . . . .
H40 H -0.271477 0.437147 0.206126 0.037 Uiso 1 1 calc R U . . .
C22 C 1.2463(6) -0.1830(6) 0.0040(3) 0.043(2) Uani 1 1 d . . . . .
H22 H 1.282840 -0.208414 -0.029243 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9792(5) 0.3866(5) 0.7613(3) 0.0259(16) Uani 1 1 d . . . . .
C62 C 1.0230(5) 0.4072(6) 0.5742(3) 0.037(2) Uani 1 1 d . . . . .
H62 H 0.965863 0.413941 0.550636 0.044 Uiso 1 1 calc R U . . .
C55 C 0.9638(5) 0.3808(6) 0.8233(3) 0.0316(18) Uani 1 1 d . . . . .
H55 H 1.020082 0.380414 0.845347 0.038 Uiso 1 1 calc R U . . .
C47 C 0.8126(5) 0.4229(6) 0.6284(3) 0.0272(17) Uani 1 1 d . . . . .
C90 C 0.4633(7) 0.3984(7) 0.7480(4) 0.059(3) Uani 1 1 d . . . . .
H90 H 0.476487 0.407625 0.706240 0.070 Uiso 1 1 calc R U . . .
C64 C 0.2200(6) 0.4385(6) 0.0277(3) 0.047(2) Uani 1 1 d . . . . .
H64A H 0.244857 0.424320 0.068149 0.071 Uiso 1 1 calc R U . . .
H64B H 0.154370 0.500266 0.020959 0.071 Uiso 1 1 calc R U . . .
H64C H 0.275516 0.453713 -0.001502 0.071 Uiso 1 1 calc R U . . .
C16 C 1.2694(5) -0.1050(6) 0.2978(3) 0.0368(19) Uani 1 1 d . . . . .
H16 H 1.311019 -0.112724 0.330371 0.044 Uiso 1 1 calc R U . . .
C36 C -0.0727(6) 0.3478(7) 0.3933(3) 0.047(2) Uani 1 1 d . . . . .
H36 H -0.144532 0.374501 0.407005 0.056 Uiso 1 1 calc R U . . .
C68 C 0.1519(6) 0.1614(6) 0.0103(3) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.136354 0.100581 0.006966 0.049 Uiso 1 1 calc R U . . .
C67 C 0.2356(6) 0.1494(6) 0.0448(3) 0.043(2) Uani 1 1 d . . . . .
H67 H 0.278033 0.080223 0.065564 0.052 Uiso 1 1 calc R U . . .
C70 C 0.1135(6) 0.3511(6) -0.0140(3) 0.040(2) Uani 1 1 d . . . . .
H70 H 0.070760 0.420536 -0.034212 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1396(6) 0.2721(6) 0.3537(3) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.212293 0.246577 0.341135 0.050 Uiso 1 1 calc R U . . .
C79 C 0.8691(6) -0.0598(8) 0.3610(4) 0.052(2) Uani 1 1 d . . . . .
C60 C 1.2064(6) 0.3947(7) 0.5826(3) 0.052(3) Uani 1 1 d . . . . .
H60 H 1.274062 0.392633 0.563517 0.063 Uiso 1 1 calc R U . . .
C69 C 0.0908(6) 0.2635(7) -0.0196(3) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.033627 0.272845 -0.043864 0.052 Uiso 1 1 calc R U . . .
C15 C 1.1565(6) -0.0639(6) 0.3011(3) 0.038(2) Uani 1 1 d . . . . .
H15 H 1.122297 -0.046017 0.336709 0.045 Uiso 1 1 calc R U . . .
C61 C 1.1219(6) 0.4041(7) 0.5482(3) 0.048(2) Uani 1 1 d . . . . .
H61 H 1.133080 0.408410 0.506691 0.058 Uiso 1 1 calc R U . . .
C77 C 0.3720(6) 0.0403(8) 0.4058(4) 0.056(3) Uani 1 1 d . . . . .
H77 H 0.364229 0.007747 0.376143 0.067 Uiso 1 1 calc R U . . .
C84 C 0.8577(7) 0.0470(9) 0.3380(4) 0.065(3) Uani 1 1 d . . . . .
H84 H 0.815911 0.086520 0.303593 0.078 Uiso 1 1 calc R U . . .
C86 C 0.3855(6) 0.3162(7) 0.8394(4) 0.048(2) Uani 1 1 d . . . . .
C72 C 0.3316(6) 0.0101(8) 0.4627(4) 0.053(2) Uani 1 1 d . . . . .
C88 C 0.4819(7) 0.4341(8) 0.8398(5) 0.067(3) Uani 1 1 d . . . . .
H88 H 0.509224 0.469608 0.860855 0.080 Uiso 1 1 calc R U . . .
C89 C 0.5008(7) 0.4499(8) 0.7787(5) 0.072(3) Uani 1 1 d . . . . .
H89 H 0.539762 0.496446 0.758374 0.087 Uiso 1 1 calc R U . . .
C87 C 0.4250(7) 0.3688(8) 0.8708(4) 0.057(3) Uani 1 1 d . . . . .
H87 H 0.412665 0.359510 0.912669 0.068 Uiso 1 1 calc R U . . .
C76 C 0.4237(7) 0.1169(8) 0.3905(5) 0.077(3) Uani 1 1 d . . . . .
H76 H 0.450154 0.136725 0.350855 0.093 Uiso 1 1 calc R U . . .
C80 C 0.9320(6) -0.1128(8) 0.4113(4) 0.051(2) Uani 1 1 d . . . . .
H80 H 0.940586 -0.186290 0.428009 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1165(6) 0.2727(7) 0.4118(4) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.173250 0.247111 0.439128 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0081(7) 0.3111(7) 0.4329(4) 0.057(3) Uani 1 1 d . . . . .
H35 H -0.007174 0.310892 0.473826 0.068 Uiso 1 1 calc R U . . .
C74 C 0.3964(8) 0.1347(10) 0.4903(6) 0.087(4) Uani 1 1 d . . . . .
H74 H 0.405662 0.168108 0.519158 0.105 Uiso 1 1 calc R U . . .
C75 C 0.4355(8) 0.1615(9) 0.4315(7) 0.096(5) Uani 1 1 d . . . . .
H75 H 0.471436 0.213314 0.421036 0.116 Uiso 1 1 calc R U . . .
C83 C 0.9070(10) 0.0969(9) 0.3650(6) 0.096(4) Uani 1 1 d . . . . .
H83 H 0.897428 0.170728 0.348857 0.115 Uiso 1 1 calc R U . . .
C81 C 0.9816(8) -0.0655(10) 0.4376(4) 0.070(3) Uani 1 1 d . . . . .
H81 H 1.024386 -0.105436 0.471560 0.084 Uiso 1 1 calc R U . . .
C73 C 0.3434(7) 0.0578(10) 0.5060(5) 0.078(4) Uani 1 1 d . . . . .
H73 H 0.316085 0.038853 0.545485 0.094 Uiso 1 1 calc R U . . .
C78 C 0.8203(8) -0.1145(10) 0.3326(5) 0.105(4) Uani 1 1 d . . . . .
H78A H 0.768923 -0.061832 0.303163 0.158 Uiso 1 1 calc R U . . .
H78B H 0.783002 -0.155910 0.363030 0.158 Uiso 1 1 calc R U . . .
H78C H 0.876095 -0.162674 0.312675 0.158 Uiso 1 1 calc R U . . .
C82 C 0.9689(10) 0.0430(11) 0.4141(5) 0.091(4) Uani 1 1 d . . . . .
H82 H 1.002455 0.078284 0.431891 0.109 Uiso 1 1 calc R U . . .
C71 C 0.2798(7) -0.0760(8) 0.4777(5) 0.097(4) Uani 1 1 d . . . . .
H71A H 0.218150 -0.054200 0.452034 0.146 Uiso 1 1 calc R U . . .
H71B H 0.255615 -0.087423 0.519619 0.146 Uiso 1 1 calc R U . . .
H71C H 0.331786 -0.142522 0.471083 0.146 Uiso 1 1 calc R U . . .
C85 C 0.3250(7) 0.2448(8) 0.8711(4) 0.088(4) Uani 1 1 d . . . . .
H85A H 0.258513 0.263044 0.850060 0.132 Uiso 1 1 calc R U . . .
H85B H 0.307728 0.253141 0.911889 0.132 Uiso 1 1 calc R U . . .
H85C H 0.368287 0.170702 0.872366 0.132 Uiso 1 1 calc R U . . .
C6 C 0.4744(5) 0.2853(6) 0.5909(3) 0.0242(16) Uani 1 1 d . . . . .
C3 C 0.5381(6) 0.3628(8) 0.0668(4) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.5681(4) -0.0541(5) 0.2714(3) 0.0183(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 C6 2.004(7) . ?
Au4 C1 1.990(7) 2_656 ?
Au3 C4 1.981(7) . ?
Au3 C5 1.982(7) . ?
Au2 C2 1.980(7) 2_655 ?
Au2 C2 1.980(7) . ?
Au1 C3 2.041(10) 2_665 ?
Au1 C3 2.041(10) . ?
Fe2 N9 2.213(5) . ?
Fe2 N9 2.213(5) 2_666 ?
Fe2 N5 2.151(5) 2_666 ?
Fe2 N5 2.151(5) . ?
Fe2 N6 2.122(5) 2_666 ?
Fe2 N6 2.122(5) . ?
N8 Fe1 2.124(5) . ?
N8 C26 1.344(8) . ?
N8 C30 1.339(8) . ?
N2 Fe1 2.036(6) . ?
N2 C2 1.151(8) . ?
N7 Fe1 2.126(5) . ?
N7 C11 1.336(7) . ?
N7 C7 1.344(8) . ?
N4 C4 1.148(8) . ?
N4 Fe1 2.031(6) . ?
N9 C45 1.341(8) . ?
N9 C49 1.339(8) . ?
N5 C5 1.138(7) . ?
N6 C6 1.122(8) . ?
N1 Fe1 2.040(5) . ?
N1 C1 1.135(7) . ?
Fe1 N3 2.049(8) . ?
C51 C52 1.435(8) . ?
C51 C50 1.401(8) . ?
C51 C56 1.431(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(8) . ?
C25 C12 1.406(8) . ?
C25 C20 1.435(8) . ?
C25 C24 1.425(9) . ?
C18 C13 1.438(8) . ?
C18 C19 1.386(8) . ?
C18 C17 1.416(9) . ?
C12 C9 1.494(8) . ?
C12 C13 1.414(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(8) . ?
C28 C31 1.497(8) . ?
C28 C27 1.375(9) . ?
C28 C29 1.380(9) . ?
C58 C63 1.435(9) . ?
C58 C57 1.392(9) . ?
C58 C59 1.439(9) . ?
C31 C44 1.400(8) . ?
C31 C32 1.408(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.350(8) . ?
C50 C63 1.415(8) . ?
C50 C47 1.493(9) . ?
C44 C39 1.450(8) . ?
C44 C43 1.433(8) . ?
C9 C8 1.400(9) . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.385(9) . ?
C20 C21 1.418(8) . ?
C20 C19 1.393(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.360(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.430(8) . ?
C14 C15 1.354(9) . ?
C65 C66 1.380(10) . ?
C65 C64 1.531(10) . ?
C65 C70 1.386(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.422(8) . ?
C41 C40 1.355(9) . ?
C63 C62 1.438(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.343(10) . ?
C8 H8 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.379(8) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.437(9) . ?
C39 C38 1.369(9) . ?
C39 C40 1.414(9) . ?
C29 H29 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.347(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(9) . ?
N3 C3 1.107(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.399(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.356(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.410(9) . ?
C54 C55 1.370(8) . ?
C37 C32 1.451(9) . ?
C37 C36 1.426(9) . ?
C91 H91 0.9500 . ?
C91 C90 1.395(11) . ?
C91 C86 1.370(10) . ?
C53 H53 0.9500 . ?
C42 H42 0.9500 . ?
C32 C33 1.414(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.350(9) . ?
C40 H40 0.9500 . ?
C22 H22 0.9500 . ?
C56 C55 1.420(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.374(9) . ?
C55 H55 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.362(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.411(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.362(10) . ?
C68 H68 0.9500 . ?
C68 C67 1.383(10) . ?
C68 C69 1.392(10) . ?
C67 H67 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.378(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.353(9) . ?
C79 C84 1.380(12) . ?
C79 C80 1.394(10) . ?
C79 C78 1.455(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.400(10) . ?
C69 H69 0.9500 . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C77 H77 0.9500 . ?
C77 C72 1.379(11) . ?
C77 C76 1.391(12) . ?
C84 H84 0.9500 . ?
C84 C83 1.387(14) . ?
C86 C87 1.402(11) . ?
C86 C85 1.467(11) . ?
C72 C73 1.392(12) . ?
C72 C71 1.506(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.385(12) . ?
C88 C87 1.369(12) . ?
C89 H89 0.9500 . ?
C87 H87 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.316(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.351(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.434(10) . ?
C35 H35 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.404(15) . ?
C74 C73 1.407(14) . ?
C75 H75 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.367(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.400(14) . ?
C73 H73 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C82 H82 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?

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 Au4 C6 178.4(3) 2_656 . ?
C4 Au3 C5 174.5(3) . . ?
C2 Au2 C2 180.0(3) 2_655 . ?
C3 Au1 C3 180.0 2_665 . ?
N9 Fe2 N9 180.0(2) . 2_666 ?
N5 Fe2 N9 89.48(19) . 2_666 ?
N5 Fe2 N9 89.48(19) 2_666 . ?
N5 Fe2 N9 90.52(19) . . ?
N5 Fe2 N9 90.52(19) 2_666 2_666 ?
N5 Fe2 N5 180.0(3) . 2_666 ?
N6 Fe2 N9 93.0(2) . 2_666 ?
N6 Fe2 N9 93.0(2) 2_666 . ?
N6 Fe2 N9 87.0(2) 2_666 2_666 ?
N6 Fe2 N9 87.0(2) . . ?
N6 Fe2 N5 90.8(2) 2_666 . ?
N6 Fe2 N5 89.2(2) . . ?
N6 Fe2 N5 90.8(2) . 2_666 ?
N6 Fe2 N5 89.2(2) 2_666 2_666 ?
N6 Fe2 N6 180.0 . 2_666 ?
C26 N8 Fe1 121.6(4) . . ?
C30 N8 Fe1 121.0(5) . . ?
C30 N8 C26 117.3(5) . . ?
C2 N2 Fe1 176.6(6) . . ?
C11 N7 Fe1 120.9(4) . . ?
C11 N7 C7 116.7(5) . . ?
C7 N7 Fe1 122.1(4) . . ?
C4 N4 Fe1 175.5(6) . . ?
C45 N9 Fe2 121.8(4) . . ?
C49 N9 Fe2 122.2(5) . . ?
C49 N9 C45 115.9(6) . . ?
C5 N5 Fe2 154.2(5) . . ?
C6 N6 Fe2 167.2(6) . . ?
C1 N1 Fe1 171.1(5) . . ?
N4 C4 Au3 176.3(6) . . ?
N8 Fe1 N7 173.2(2) . . ?
N2 Fe1 N8 92.1(2) . . ?
N2 Fe1 N7 91.02(19) . . ?
N2 Fe1 N1 90.9(2) . . ?
N2 Fe1 N3 89.2(2) . . ?
N4 Fe1 N8 88.5(2) . . ?
N4 Fe1 N2 179.4(2) . . ?
N4 Fe1 N7 88.41(19) . . ?
N4 Fe1 N1 89.2(2) . . ?
N4 Fe1 N3 90.7(2) . . ?
N1 Fe1 N8 85.9(2) . . ?
N1 Fe1 N7 88.02(19) . . ?
N1 Fe1 N3 175.6(2) . . ?
N3 Fe1 N8 89.7(2) . . ?
N3 Fe1 N7 96.4(2) . . ?
N2 C2 Au2 178.8(7) . . ?
C50 C51 C52 122.9(6) . . ?
C50 C51 C56 120.0(6) . . ?
C56 C51 C52 117.0(6) . . ?
N5 C5 Au3 172.0(6) . . ?
N8 C26 H26 118.7 . . ?
N8 C26 C27 122.5(6) . . ?
C27 C26 H26 118.7 . . ?
N8 C30 H30 118.7 . . ?
N8 C30 C29 122.5(6) . . ?
C29 C30 H30 118.7 . . ?
N7 C11 H11 118.1 . . ?
N7 C11 C10 123.9(6) . . ?
C10 C11 H11 118.1 . . ?
N7 C7 H7 118.6 . . ?
N7 C7 C8 122.9(6) . . ?
C8 C7 H7 118.6 . . ?
C12 C25 C20 119.9(6) . . ?
C12 C25 C24 122.6(6) . . ?
C24 C25 C20 117.6(6) . . ?
C19 C18 C13 119.2(6) . . ?
C19 C18 C17 121.4(6) . . ?
C17 C18 C13 119.4(6) . . ?
C25 C12 C9 121.1(6) . . ?
C25 C12 C13 120.0(6) . . ?
C13 C12 C9 118.9(5) . . ?
N9 C45 H45 118.1 . . ?
N9 C45 C46 123.8(6) . . ?
C46 C45 H45 118.1 . . ?
C27 C28 C31 120.5(6) . . ?
C27 C28 C29 117.0(6) . . ?
C29 C28 C31 122.5(6) . . ?
C63 C58 C59 118.9(6) . . ?
C57 C58 C63 119.3(6) . . ?
C57 C58 C59 121.8(7) . . ?
C44 C31 C28 120.4(6) . . ?
C44 C31 C32 120.6(6) . . ?
C32 C31 C28 119.0(6) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.9(6) . . ?
C53 C52 H52 119.1 . . ?
C51 C50 C63 120.3(6) . . ?
C51 C50 C47 120.9(6) . . ?
C63 C50 C47 118.7(6) . . ?
C31 C44 C39 119.7(6) . . ?
C31 C44 C43 122.9(6) . . ?
C43 C44 C39 117.3(6) . . ?
C10 C9 C12 122.7(6) . . ?
C10 C9 C8 116.2(6) . . ?
C8 C9 C12 121.1(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C21 C20 C25 119.2(6) . . ?
C19 C20 C25 119.2(6) . . ?
C19 C20 C21 121.6(6) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.5(6) . . ?
C23 C24 H24 119.3 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C15 C14 C13 122.0(6) . . ?
C66 C65 C64 121.5(7) . . ?
C66 C65 C70 117.1(8) . . ?
C70 C65 C64 121.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(6) . . ?
C58 C63 C62 118.7(6) . . ?
C50 C63 C58 119.5(6) . . ?
C50 C63 C62 121.9(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(7) . . ?
C22 C21 H21 119.1 . . ?
C12 C13 C18 119.7(6) . . ?
C12 C13 C14 123.8(6) . . ?
C14 C13 C18 116.5(6) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N9 C49 H49 118.1 . . ?
N9 C49 C48 123.8(7) . . ?
C48 C49 H49 118.1 . . ?
C18 C19 C20 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C38 C39 C44 118.9(6) . . ?
C38 C39 C40 122.7(6) . . ?
C40 C39 C44 118.4(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 H43 119.2 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.6(7) . . ?
C67 C66 H66 118.7 . . ?
C39 C38 H38 118.7 . . ?
C39 C38 C37 122.6(7) . . ?
C37 C38 H38 118.7 . . ?
C3 N3 Fe1 172.6(7) . . ?
C58 C57 H57 119.1 . . ?
C58 C57 C56 121.8(7) . . ?
C56 C57 H57 119.1 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 119.9(6) . . ?
C38 C37 C32 119.4(7) . . ?
C38 C37 C36 122.2(7) . . ?
C36 C37 C32 118.4(7) . . ?
C90 C91 H91 119.0 . . ?
C86 C91 H91 119.0 . . ?
C86 C91 C90 122.0(9) . . ?
C52 C53 C54 120.7(6) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C31 C32 C37 118.6(6) . . ?
C31 C32 C33 123.2(6) . . ?
C33 C32 C37 118.1(7) . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(7) . . ?
C60 C59 H59 120.2 . . ?
C41 C40 C39 122.3(6) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C57 C56 C51 119.0(6) . . ?
C57 C56 C55 121.5(6) . . ?
C55 C56 C51 119.5(6) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0(7) . . ?
C61 C62 H62 120.0 . . ?
C54 C55 C56 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C46 C47 C50 120.2(7) . . ?
C46 C47 C48 116.4(6) . . ?
C48 C47 C50 123.3(6) . . ?
C91 C90 H90 120.6 . . ?
C89 C90 C91 118.8(9) . . ?
C89 C90 H90 120.6 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C37 C36 H36 119.1 . . ?
C35 C36 C37 121.8(7) . . ?
C35 C36 H36 119.1 . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.2(8) . . ?
C69 C68 H68 120.4 . . ?
C66 C67 C68 119.5(7) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C65 C70 H70 119.1 . . ?
C69 C70 C65 121.7(7) . . ?
C69 C70 H70 119.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(7) . . ?
C34 C33 H33 119.3 . . ?
C84 C79 C80 116.8(9) . . ?
C84 C79 C78 121.2(10) . . ?
C80 C79 C78 122.0(10) . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C61 122.5(7) . . ?
C61 C60 H60 118.8 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.9(7) . . ?
C70 C69 H69 120.1 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C62 C61 C60 120.4(7) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C72 C77 H77 119.0 . . ?
C72 C77 C76 122.1(9) . . ?
C76 C77 H77 119.0 . . ?
C79 C84 H84 119.9 . . ?
C79 C84 C83 120.2(10) . . ?
C83 C84 H84 119.9 . . ?
C91 C86 C87 118.9(9) . . ?
C91 C86 C85 120.8(9) . . ?
C87 C86 C85 120.3(9) . . ?
C77 C72 C73 118.7(10) . . ?
C77 C72 C71 120.1(9) . . ?
C73 C72 C71 121.2(10) . . ?
C89 C88 H88 118.9 . . ?
C87 C88 H88 118.9 . . ?
C87 C88 C89 122.2(10) . . ?
C90 C89 C88 119.5(10) . . ?
C90 C89 H89 120.2 . . ?
C88 C89 H89 120.2 . . ?
C86 C87 H87 120.7 . . ?
C88 C87 C86 118.5(9) . . ?
C88 C87 H87 120.7 . . ?
C77 C76 H76 120.4 . . ?
C75 C76 C77 119.2(11) . . ?
C75 C76 H76 120.4 . . ?
C79 C80 H80 118.2 . . ?
C81 C80 C79 123.7(10) . . ?
C81 C80 H80 118.2 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 118.8(8) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C75 C74 H74 120.4 . . ?
C75 C74 C73 119.3(10) . . ?
C73 C74 H74 120.4 . . ?
C76 C75 C74 121.8(12) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C84 C83 H83 119.0 . . ?
C82 C83 C84 121.9(12) . . ?
C82 C83 H83 119.0 . . ?
C80 C81 H81 120.5 . . ?
C80 C81 C82 119.1(11) . . ?
C82 C81 H81 120.5 . . ?
C72 C73 C74 118.9(10) . . ?
C72 C73 H73 120.5 . . ?
C74 C73 H73 120.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C83 C82 C81 118.3(11) . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N6 C6 Au4 177.0(6) . . ?
N3 C3 Au1 177.8(7) . . ?
N1 C1 Au4 177.7(5) . 2_656 ?

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
Fe2 N9 C45 C46 175.6(5) . . . . ?
Fe2 N9 C49 C48 -175.6(5) . . . . ?
N8 C26 C27 C28 -1.2(10) . . . . ?
N8 C30 C29 C28 -0.7(10) . . . . ?
N7 C11 C10 C9 0.6(10) . . . . ?
N7 C7 C8 C9 -0.6(9) . . . . ?
N9 C45 C46 C47 0.3(10) . . . . ?
N9 C49 C48 C47 -0.2(11) . . . . ?
Fe1 N8 C26 C27 -173.4(5) . . . . ?
Fe1 N8 C30 C29 174.4(5) . . . . ?
Fe1 N7 C11 C10 -173.0(4) . . . . ?
Fe1 N7 C7 C8 173.0(4) . . . . ?
C51 C52 C53 C54 -1.5(11) . . . . ?
C51 C50 C63 C58 -2.3(11) . . . . ?
C51 C50 C63 C62 178.8(7) . . . . ?
C51 C50 C47 C46 78.0(9) . . . . ?
C51 C50 C47 C48 -104.9(8) . . . . ?
C51 C56 C55 C54 4.2(11) . . . . ?
C26 N8 C30 C29 -1.5(9) . . . . ?
C30 N8 C26 C27 2.5(9) . . . . ?
C11 N7 C7 C8 -0.2(9) . . . . ?
C11 C10 C9 C12 -179.1(5) . . . . ?
C11 C10 C9 C8 -1.3(9) . . . . ?
C7 N7 C11 C10 0.3(9) . . . . ?
C25 C12 C9 C10 62.9(9) . . . . ?
C25 C12 C9 C8 -114.7(7) . . . . ?
C25 C12 C13 C18 2.5(10) . . . . ?
C25 C12 C13 C14 -175.5(6) . . . . ?
C25 C20 C21 C22 -0.4(11) . . . . ?
C25 C20 C19 C18 1.2(10) . . . . ?
C25 C24 C23 C22 -1.9(11) . . . . ?
C18 C17 C16 C15 0.9(11) . . . . ?
C12 C25 C20 C21 180.0(6) . . . . ?
C12 C25 C20 C19 1.7(10) . . . . ?
C12 C25 C24 C23 -178.8(7) . . . . ?
C12 C9 C8 C7 179.2(5) . . . . ?
C45 N9 C49 C48 0.1(10) . . . . ?
C45 C46 C47 C50 177.0(6) . . . . ?
C45 C46 C47 C48 -0.3(10) . . . . ?
C28 C31 C44 C39 -177.3(6) . . . . ?
C28 C31 C44 C43 3.4(10) . . . . ?
C28 C31 C32 C37 177.9(6) . . . . ?
C28 C31 C32 C33 -4.5(11) . . . . ?
C58 C63 C62 C61 0.8(12) . . . . ?
C58 C57 C56 C51 -0.6(11) . . . . ?
C58 C57 C56 C55 179.9(7) . . . . ?
C58 C59 C60 C61 0.1(14) . . . . ?
C31 C28 C27 C26 179.9(6) . . . . ?
C31 C28 C29 C30 -179.0(6) . . . . ?
C31 C44 C39 C38 0.8(10) . . . . ?
C31 C44 C39 C40 -180.0(6) . . . . ?
C31 C44 C43 C42 178.8(7) . . . . ?
C31 C32 C33 C34 -177.5(8) . . . . ?
C10 C9 C8 C7 1.4(9) . . . . ?
C52 C51 C50 C63 -174.7(7) . . . . ?
C52 C51 C50 C47 8.7(11) . . . . ?
C52 C51 C56 C57 176.4(6) . . . . ?
C52 C51 C56 C55 -4.2(10) . . . . ?
C50 C51 C52 C53 -179.3(7) . . . . ?
C50 C51 C56 C57 -1.4(10) . . . . ?
C50 C51 C56 C55 178.0(7) . . . . ?
C50 C63 C62 C61 179.7(7) . . . . ?
C44 C31 C32 C37 -0.5(11) . . . . ?
C44 C31 C32 C33 177.1(7) . . . . ?
C44 C39 C38 C37 -3.3(11) . . . . ?
C44 C39 C40 C41 1.2(11) . . . . ?
C44 C43 C42 C41 1.1(11) . . . . ?
C9 C12 C13 C18 -176.8(6) . . . . ?
C9 C12 C13 C14 5.3(10) . . . . ?
C27 C28 C31 C44 103.6(8) . . . . ?
C27 C28 C31 C32 -74.8(9) . . . . ?
C27 C28 C29 C30 1.9(10) . . . . ?
C20 C25 C12 C9 175.8(6) . . . . ?
C20 C25 C12 C13 -3.5(10) . . . . ?
C20 C25 C24 C23 1.5(10) . . . . ?
C20 C21 C22 C23 0.0(12) . . . . ?
C24 C25 C12 C9 -4.0(10) . . . . ?
C24 C25 C12 C13 176.7(6) . . . . ?
C24 C25 C20 C21 -0.3(9) . . . . ?
C24 C25 C20 C19 -178.6(7) . . . . ?
C24 C23 C22 C21 1.2(11) . . . . ?
C65 C66 C67 C68 1.1(12) . . . . ?
C65 C70 C69 C68 0.7(12) . . . . ?
C63 C58 C57 C56 1.2(12) . . . . ?
C63 C58 C59 C60 0.4(12) . . . . ?
C63 C50 C47 C46 -98.6(8) . . . . ?
C63 C50 C47 C48 78.6(9) . . . . ?
C63 C62 C61 C60 -0.3(13) . . . . ?
C21 C20 C19 C18 -177.0(7) . . . . ?
C13 C18 C19 C20 -2.2(10) . . . . ?
C13 C18 C17 C16 0.1(11) . . . . ?
C13 C12 C9 C10 -117.8(7) . . . . ?
C13 C12 C9 C8 64.5(8) . . . . ?
C13 C14 C15 C16 2.0(11) . . . . ?
C49 N9 C45 C46 -0.2(10) . . . . ?
C49 C48 C47 C50 -177.0(6) . . . . ?
C49 C48 C47 C46 0.3(10) . . . . ?
C19 C18 C13 C12 0.3(10) . . . . ?
C19 C18 C13 C14 178.5(6) . . . . ?
C19 C18 C17 C16 -178.4(7) . . . . ?
C19 C20 C21 C22 177.8(7) . . . . ?
C39 C44 C43 C42 -0.5(10) . . . . ?
C39 C38 C37 C32 3.9(12) . . . . ?
C39 C38 C37 C36 -176.6(8) . . . . ?
C29 C28 C31 C44 -75.4(9) . . . . ?
C29 C28 C31 C32 106.2(8) . . . . ?
C29 C28 C27 C26 -1.0(10) . . . . ?
C43 C44 C39 C38 -179.9(7) . . . . ?
C43 C44 C39 C40 -0.6(9) . . . . ?
C66 C65 C70 C69 0.2(11) . . . . ?
C38 C39 C40 C41 -179.6(7) . . . . ?
C38 C37 C32 C31 -1.9(11) . . . . ?
C38 C37 C32 C33 -179.6(7) . . . . ?
C38 C37 C36 C35 179.0(8) . . . . ?
C57 C58 C63 C50 0.3(11) . . . . ?
C57 C58 C63 C62 179.2(7) . . . . ?
C57 C58 C59 C60 -179.7(8) . . . . ?
C57 C56 C55 C54 -176.4(7) . . . . ?
C17 C18 C13 C12 -178.2(7) . . . . ?
C17 C18 C13 C14 -0.1(9) . . . . ?
C17 C18 C19 C20 176.3(7) . . . . ?
C17 C16 C15 C14 -2.0(11) . . . . ?
C37 C32 C33 C34 0.1(12) . . . . ?
C37 C36 C35 C34 1.2(13) . . . . ?
C91 C90 C89 C88 0.9(13) . . . . ?
C91 C86 C87 C88 0.0(12) . . . . ?
C53 C54 C55 C56 -2.7(11) . . . . ?
C42 C41 C40 C39 -0.6(11) . . . . ?
C32 C31 C44 C39 1.0(10) . . . . ?
C32 C31 C44 C43 -178.3(7) . . . . ?
C32 C37 C36 C35 -1.5(13) . . . . ?
C32 C33 C34 C35 -0.4(13) . . . . ?
C59 C58 C63 C50 -179.7(7) . . . . ?
C59 C58 C63 C62 -0.8(11) . . . . ?
C59 C58 C57 C56 -178.8(7) . . . . ?
C59 C60 C61 C62 -0.1(14) . . . . ?
C40 C41 C42 C43 -0.5(11) . . . . ?
C40 C39 C38 C37 177.5(7) . . . . ?
C56 C51 C52 C53 2.9(10) . . . . ?
C56 C51 C50 C63 2.9(10) . . . . ?
C56 C51 C50 C47 -173.6(6) . . . . ?
C55 C54 C53 C52 1.3(11) . . . . ?
C47 C50 C63 C58 174.3(7) . . . . ?
C47 C50 C63 C62 -4.6(11) . . . . ?
C90 C91 C86 C87 0.0(12) . . . . ?
C90 C91 C86 C85 -179.4(8) . . . . ?
C64 C65 C66 C67 177.7(7) . . . . ?
C64 C65 C70 C69 -178.6(7) . . . . ?
C36 C37 C32 C31 178.6(7) . . . . ?
C36 C37 C32 C33 0.9(11) . . . . ?
C67 C68 C69 C70 -0.7(12) . . . . ?
C70 C65 C66 C67 -1.1(11) . . . . ?
C33 C34 C35 C36 -0.2(13) . . . . ?
C79 C84 C83 C82 0.8(16) . . . . ?
C79 C80 C81 C82 0.8(14) . . . . ?
C69 C68 C67 C66 -0.1(11) . . . . ?
C15 C14 C13 C18 -1.0(10) . . . . ?
C15 C14 C13 C12 177.1(7) . . . . ?
C77 C72 C73 C74 -0.3(14) . . . . ?
C77 C76 C75 C74 -0.6(17) . . . . ?
C84 C79 C80 C81 -0.4(13) . . . . ?
C84 C83 C82 C81 -0.4(17) . . . . ?
C86 C91 C90 C89 -0.5(12) . . . . ?
C72 C77 C76 C75 0.6(15) . . . . ?
C89 C88 C87 C86 0.4(13) . . . . ?
C87 C88 C89 C90 -0.9(14) . . . . ?
C76 C77 C72 C73 -0.1(14) . . . . ?
C76 C77 C72 C71 -177.8(8) . . . . ?
C80 C79 C84 C83 -0.4(13) . . . . ?
C80 C81 C82 C83 -0.4(15) . . . . ?
C75 C74 C73 C72 0.3(15) . . . . ?
C73 C74 C75 C76 0.2(17) . . . . ?
C78 C79 C84 C83 -178.5(9) . . . . ?
C78 C79 C80 C81 177.7(9) . . . . ?
C71 C72 C73 C74 177.4(9) . . . . ?
C85 C86 C87 C88 179.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.929
####################################################################### 
# 
# 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_rt635_panauch3bz_260k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166371'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_rt635_panauch3bz_260k_auto 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.0 Note
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the toluene guests
;
_vrf_PLAT362_rt635_panauch3bz_260k_auto 
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C85      - C86      .       1.25 Ang.
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the toluene guests
;
_vrf_PLAT910_rt635_panauch3bz_260k_auto 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2.667(C7 H8)'
_chemical_formula_sum            'C60.67 H47.33 Au2 Fe N6'
_chemical_formula_weight         1310.16
_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                   13.3503(8)
_cell_length_b                   13.8787(9)
_cell_length_c                   23.5204(12)
_cell_angle_alpha                74.237(5)
_cell_angle_beta                 83.785(4)
_cell_angle_gamma                70.718(6)
_cell_volume                     3958.0(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10440
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      25.9380
_cell_measurement_theta_min      3.1190
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    5.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29386
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  15.00   1.00    5.00    --  -15.35  38.00  60.00   54
  2  ω    -84.00   5.00   1.00    5.00    --  -15.35 -57.00 -90.00   89
  3  ω      1.00  54.00   1.00    5.00    --  -15.35  57.00  60.00   53
  4  ω    -28.00  35.00   1.00    5.00    --   16.37 -57.00 120.00   63
  5  ω     -8.00  31.00   1.00    5.00    --   16.37  77.00  90.00   39
  6  ω     -5.00  20.00   1.00    5.00    --   16.37  77.00 -30.00   25
  7  ω    -13.00  60.00   1.00    5.00    --   16.37 -99.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511335000
_diffrn_orient_matrix_UB_12      -0.0054100000
_diffrn_orient_matrix_UB_13      -0.0133761000
_diffrn_orient_matrix_UB_21      0.0235559000
_diffrn_orient_matrix_UB_22      -0.0308258000
_diffrn_orient_matrix_UB_23      0.0274235000
_diffrn_orient_matrix_UB_31      -0.0002702000
_diffrn_orient_matrix_UB_32      -0.0463671000
_diffrn_orient_matrix_UB_33      -0.0071648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11633
_reflns_number_total             15371
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+2.2548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C85) = Uanis(C86) = Uanis(C89) = Uanis(C88) = Uanis(C90) = Uanis(C87) =
Uanis(C91)
Uanis(C76) = Uanis(C77) = Uanis(C72) = Uanis(C73) = Uanis(C74) = Uanis(C75) =
Uanis(C71)
3. Others
 Fixed X: C85(0.662801)
 Fixed Y: C85(0.253201)
 Fixed Z: C85(0.6377)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C7(H7), C45(H45), C27(H27), C11(H11), C8(H8), C29(H29), C52(H52),
 C36(H36), C46(H46), C30(H30), C10(H10), C62(H62), C49(H49), C57(H57), C43(H43),
  C38(H38), C59(H59), C24(H24), C48(H48), C55(H55), C33(H33), C40(H40),
 C42(H42), C19(H19), C14(H14), C53(H53), C15(H15), C41(H41), C60(H60), C54(H54),
  C35(H35), C66(H66), C17(H17), C34(H34), C61(H61), C23(H23), C22(H22),
 C21(H21), C16(H16), C70(H70), C69(H69), C68(H68), C77(H77), C76(H76), C75(H75),
  C74(H74), C73(H73), C67(H67), C83(H83), C84(H84), C80(H80), C81(H81),
 C82(H82), C89(H89), C88(H88), C87(H87), C91(H91), C90(H90)
4.b Fitted hexagon refined as free rotating group:
 C77(C76,C75,C74,C73,C72), C83(C84,C79,C80,C81,C82), C89(C88,C87,C86,C91,C90)
4.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C85(H85A,H85B,
 H85C)
;
_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
Au4 Au 0.44785(2) -0.32851(2) 1.15525(2) 0.04154(7) Uani 1 1 d . . . . .
Au3 Au 0.62633(2) -0.19427(2) 0.83785(2) 0.04600(8) Uani 1 1 d . . . . .
Au1 Au 0.500000 0.000000 0.500000 0.04647(10) Uani 1 2 d S . P . .
Au2 Au 0.500000 -0.500000 0.500000 0.04953(10) Uani 1 2 d S . P . .
Fe1 Fe 0.57646(6) -0.35313(5) 0.66869(3) 0.02430(16) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.000000 1.000000 0.0261(2) Uani 1 2 d S . P . .
N7 N 0.7505(3) -0.4226(3) 0.65631(18) 0.0310(10) Uani 1 1 d . . . . .
N9 N 0.6384(3) -0.0328(3) 1.05537(19) 0.0319(11) Uani 1 1 d . . . . .
N8 N 0.4045(3) -0.2956(3) 0.69217(19) 0.0326(11) Uani 1 1 d . . . . .
N3 N 0.5600(4) -0.2063(3) 0.6017(2) 0.0383(11) Uani 1 1 d . . . . .
N1 N 0.5808(4) -0.4941(3) 0.7366(2) 0.0400(12) Uani 1 1 d . . . . .
N2 N 0.5463(4) -0.4217(3) 0.6038(2) 0.0404(12) Uani 1 1 d . . . . .
N6 N 0.4802(4) -0.1443(3) 1.0530(2) 0.0415(12) Uani 1 1 d . . . . .
N5 N 0.6010(4) -0.0873(4) 0.9410(2) 0.0430(12) Uani 1 1 d . . . . .
C1 C 0.5716(4) -0.5589(4) 0.7760(3) 0.0399(14) Uani 1 1 d . . . . .
C6 C 0.4706(4) -0.2134(4) 1.0883(3) 0.0413(15) Uani 1 1 d . . . . .
C3 C 0.5389(5) -0.1312(4) 0.5652(3) 0.0420(15) Uani 1 1 d . . . . .
C2 C 0.5305(5) -0.4511(4) 0.5669(3) 0.0427(15) Uani 1 1 d . . . . .
C26 C 0.3589(4) -0.2001(4) 0.7023(3) 0.0423(15) Uani 1 1 d . . . . .
H26 H 0.399173 -0.154641 0.695585 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8185(4) -0.3704(4) 0.6554(2) 0.0358(13) Uani 1 1 d . . . . .
H7 H 0.791238 -0.299629 0.655753 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6548(4) 0.0422(4) 1.0744(3) 0.0417(15) Uani 1 1 d . . . . .
H45 H 0.609104 0.110706 1.062241 0.050 Uiso 1 1 calc R U . . .
C50 C 0.9007(5) -0.0949(4) 1.1663(3) 0.0428(15) Uani 1 1 d . . . . .
C27 C 0.2558(4) -0.1657(4) 0.7220(3) 0.0469(16) Uani 1 1 d . . . . .
H27 H 0.228502 -0.098861 0.728888 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8090(4) -0.0758(4) 1.1291(3) 0.0402(14) Uani 1 1 d . . . . .
C11 C 0.7939(4) -0.5244(4) 0.6558(2) 0.0376(14) Uani 1 1 d . . . . .
H11 H 0.748521 -0.562812 0.655782 0.045 Uiso 1 1 calc R U . . .
C63 C 0.9994(5) -0.0978(4) 1.1380(3) 0.0447(15) Uani 1 1 d . . . . .
C28 C 0.1925(4) -0.2301(4) 0.7318(3) 0.0394(14) Uani 1 1 d . . . . .
C13 C 1.1502(4) -0.5820(4) 0.6997(3) 0.0419(15) Uani 1 1 d . . . . .
C9 C 0.9723(4) -0.5217(4) 0.6543(2) 0.0358(13) Uani 1 1 d . . . . .
C8 C 0.9271(4) -0.4157(4) 0.6539(2) 0.0393(14) Uani 1 1 d . . . . .
H8 H 0.970754 -0.374952 0.652528 0.047 Uiso 1 1 calc R U . . .
C44 C -0.0026(5) -0.1632(4) 0.7129(3) 0.0420(15) Uani 1 1 d . . . . .
C31 C 0.0795(5) -0.1943(4) 0.7527(3) 0.0461(16) Uani 1 1 d . . . . .
C51 C 0.8877(5) -0.1046(4) 1.2272(3) 0.0423(15) Uani 1 1 d . . . . .
C56 C 0.9747(5) -0.1124(4) 1.2607(3) 0.0492(17) Uani 1 1 d . . . . .
C29 C 0.2395(4) -0.3288(4) 0.7202(3) 0.0459(16) Uani 1 1 d . . . . .
H29 H 0.200428 -0.375031 0.725241 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7902(5) -0.1088(4) 1.2583(3) 0.0483(16) Uani 1 1 d . . . . .
H52 H 0.732779 -0.104907 1.237746 0.058 Uiso 1 1 calc R U . . .
C36 C -0.0718(6) -0.1534(5) 0.8921(3) 0.069(2) Uani 1 1 d . . . . .
H36 H -0.141755 -0.128112 0.904839 0.082 Uiso 1 1 calc R U . . .
C39 C -0.1110(5) -0.1250(4) 0.7332(3) 0.0461(16) Uani 1 1 d . . . . .
C46 C 0.7375(5) 0.0235(4) 1.1117(3) 0.0468(16) Uani 1 1 d . . . . .
H46 H 0.744194 0.078448 1.124874 0.056 Uiso 1 1 calc R U . . .
C12 C 1.0895(4) -0.5714(4) 0.6520(3) 0.0401(14) Uani 1 1 d . . . . .
C30 C 0.3434(4) -0.3575(4) 0.7013(3) 0.0445(16) Uani 1 1 d . . . . .
H30 H 0.373040 -0.424220 0.694472 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9017(4) -0.5755(4) 0.6554(3) 0.0414(15) Uani 1 1 d . . . . .
H10 H 0.926872 -0.646695 0.655829 0.050 Uiso 1 1 calc R U . . .
C18 C 1.2643(5) -0.6236(5) 0.6962(3) 0.0538(18) Uani 1 1 d . . . . .
C62 C 1.0189(5) -0.0915(5) 1.0766(3) 0.0591(18) Uani 1 1 d . . . . .
H62 H 0.963506 -0.084604 1.053437 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1391(5) -0.6070(4) 0.6023(3) 0.0447(15) Uani 1 1 d . . . . .
C49 C 0.7074(5) -0.1283(4) 1.0727(3) 0.0528(18) Uani 1 1 d . . . . .
H49 H 0.698460 -0.182270 1.059485 0.063 Uiso 1 1 calc R U . . .
C57 C 1.0708(5) -0.1133(5) 1.2329(3) 0.0562(18) Uani 1 1 d . . . . .
H57 H 1.126641 -0.117140 1.254734 0.067 Uiso 1 1 calc R U . . .
C37 C -0.0509(5) -0.1535(5) 0.8314(3) 0.0516(17) Uani 1 1 d . . . . .
C43 C 0.0139(5) -0.1659(4) 0.6525(3) 0.0517(17) Uani 1 1 d . . . . .
H43 H 0.082981 -0.188650 0.637998 0.062 Uiso 1 1 calc R U . . .
C38 C -0.1303(5) -0.1203(5) 0.7914(3) 0.0540(18) Uani 1 1 d . . . . .
H38 H -0.200052 -0.093429 0.803964 0.065 Uiso 1 1 calc R U . . .
C32 C 0.0575(5) -0.1924(4) 0.8119(3) 0.0472(16) Uani 1 1 d . . . . .
C20 C 1.2537(5) -0.6486(5) 0.5991(3) 0.0548(18) Uani 1 1 d . . . . .
C59 C 1.1859(6) -0.1106(6) 1.1431(4) 0.072(2) Uani 1 1 d . . . . .
H59 H 1.243107 -0.116256 1.164555 0.087 Uiso 1 1 calc R U . . .
C58 C 1.0867(5) -0.1087(5) 1.1730(3) 0.0549(18) Uani 1 1 d . . . . .
C24 C 1.0829(5) -0.6026(5) 0.5536(3) 0.0564(18) Uani 1 1 d . . . . .
H24 H 1.009354 -0.573829 0.553658 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7918(5) -0.1534(4) 1.1091(3) 0.0534(18) Uani 1 1 d . . . . .
H48 H 0.836829 -0.222499 1.120028 0.064 Uiso 1 1 calc R U . . .
C55 C 0.9585(6) -0.1191(5) 1.3223(3) 0.061(2) Uani 1 1 d . . . . .
H55 H 1.013719 -0.120915 1.343906 0.073 Uiso 1 1 calc R U . . .
C33 C 0.1367(6) -0.2279(5) 0.8547(3) 0.0609(19) Uani 1 1 d . . . . .
H33 H 0.207434 -0.252545 0.843051 0.073 Uiso 1 1 calc R U . . .
C40 C -0.1939(5) -0.0932(5) 0.6921(3) 0.0578(19) Uani 1 1 d . . . . .
H40 H -0.263929 -0.068122 0.704810 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0683(6) -0.1363(5) 0.6154(3) 0.0612(19) Uani 1 1 d . . . . .
H42 H -0.054911 -0.140825 0.576409 0.073 Uiso 1 1 calc R U . . .
C19 C 1.3116(5) -0.6529(5) 0.6458(4) 0.062(2) Uani 1 1 d . . . . .
H19 H 1.385325 -0.676432 0.642981 0.074 Uiso 1 1 calc R U . . .
C14 C 1.1052(5) -0.5550(5) 0.7532(3) 0.0572(18) Uani 1 1 d . . . . .
H14 H 1.031741 -0.527886 0.756751 0.069 Uiso 1 1 calc R U . . .
C53 C 0.7805(6) -0.1184(5) 1.3179(3) 0.0589(19) Uani 1 1 d . . . . .
H53 H 0.716945 -0.121875 1.337439 0.071 Uiso 1 1 calc R U . . .
C15 C 1.1652(6) -0.5673(5) 0.7992(3) 0.0631(19) Uani 1 1 d . . . . .
H15 H 1.133364 -0.549629 0.833704 0.076 Uiso 1 1 calc R U . . .
C41 C -0.1740(6) -0.0986(5) 0.6358(3) 0.063(2) Uani 1 1 d . . . . .
H41 H -0.229796 -0.077373 0.610030 0.076 Uiso 1 1 calc R U . . .
C60 C 1.1994(6) -0.1045(6) 1.0843(4) 0.084(3) Uani 1 1 d . . . . .
H60 H 1.265318 -0.106447 1.066309 0.101 Uiso 1 1 calc R U . . .
C54 C 0.8666(7) -0.1230(5) 1.3500(3) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.859066 -0.128664 1.390468 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0057(7) -0.1885(6) 0.9312(3) 0.076(2) Uani 1 1 d . . . . .
H35 H -0.010612 -0.187568 0.970568 0.092 Uiso 1 1 calc R U . . .
C66 C 0.7462(7) 0.2623(8) 0.4500(4) 0.086(3) Uani 1 1 d . . . . .
H66 H 0.691559 0.271653 0.425656 0.103 Uiso 1 1 calc R U . . .
C17 C 1.3253(6) -0.6345(5) 0.7445(4) 0.070(2) Uani 1 1 d . . . . .
H17 H 1.398969 -0.660566 0.742244 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1134(6) -0.2274(6) 0.9126(3) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.167543 -0.252294 0.939751 0.087 Uiso 1 1 calc R U . . .
C61 C 1.1151(6) -0.0952(6) 1.0507(3) 0.076(2) Uani 1 1 d . . . . .
H61 H 1.125134 -0.091496 1.010484 0.091 Uiso 1 1 calc R U . . .
C23 C 1.1336(6) -0.6392(5) 0.5065(3) 0.073(2) Uani 1 1 d . . . . .
H23 H 1.094292 -0.636827 0.475477 0.087 Uiso 1 1 calc R U . . .
C22 C 1.2451(7) -0.6808(6) 0.5046(4) 0.088(3) Uani 1 1 d . . . . .
H22 H 1.279058 -0.706124 0.472436 0.106 Uiso 1 1 calc R U . . .
C21 C 1.3030(6) -0.6841(6) 0.5489(4) 0.078(2) Uani 1 1 d . . . . .
H21 H 1.376600 -0.710047 0.546453 0.094 Uiso 1 1 calc R U . . .
C16 C 1.2770(6) -0.6073(5) 0.7939(4) 0.074(2) Uani 1 1 d . . . . .
H16 H 1.318234 -0.615065 0.825282 0.088 Uiso 1 1 calc R U . . .
C70 C 0.8810(6) 0.1519(7) 0.5154(4) 0.086(3) Uani 1 1 d . . . . .
H70 H 0.920511 0.085251 0.536448 0.103 Uiso 1 1 calc R U . . .
C69 C 0.9016(7) 0.2390(9) 0.5212(4) 0.104(3) Uani 1 1 d . . . . .
H69 H 0.955697 0.230715 0.545660 0.125 Uiso 1 1 calc R U . . .
C64 C 0.7814(8) 0.0679(7) 0.4702(4) 0.118(4) Uani 1 1 d . . . . .
H64A H 0.736571 0.044549 0.501995 0.177 Uiso 1 1 calc R U . . .
H64B H 0.847468 0.012535 0.470120 0.177 Uiso 1 1 calc R U . . .
H64C H 0.746918 0.085867 0.433322 0.177 Uiso 1 1 calc R U . . .
C68 C 0.8431(9) 0.3385(8) 0.4914(4) 0.105(3) Uani 1 1 d . . . . .
H68 H 0.856547 0.397462 0.496115 0.126 Uiso 1 1 calc R U . . .
C77 C 0.6328(6) -0.5346(6) 1.0932(4) 0.165(2) Uani 1 1 d G . . . .
H77 H 0.641898 -0.500927 1.120499 0.198 Uiso 1 1 calc R U . . .
C76 C 0.5825(6) -0.6115(6) 1.1102(3) 0.165(2) Uani 1 1 d G . . . .
H76 H 0.557948 -0.629223 1.148887 0.198 Uiso 1 1 calc R U . . .
C75 C 0.5690(5) -0.6619(4) 1.0693(4) 0.165(2) Uani 1 1 d G . . . .
H75 H 0.535349 -0.713303 1.080663 0.198 Uiso 1 1 calc R U . . .
C74 C 0.6058(6) -0.6354(6) 1.0114(4) 0.165(2) Uani 1 1 d G . . . .
H74 H 0.596701 -0.669089 0.984051 0.198 Uiso 1 1 calc R U . . .
C73 C 0.6561(6) -0.5585(6) 0.9944(3) 0.165(2) Uani 1 1 d G . . . .
H73 H 0.680652 -0.540794 0.955662 0.198 Uiso 1 1 calc R U . . .
C72 C 0.6696(5) -0.5081(4) 1.0353(5) 0.165(2) Uani 1 1 d G . . . .
C67 C 0.7655(8) 0.3495(8) 0.4551(4) 0.103(3) Uani 1 1 d . . . . .
H67 H 0.726094 0.416112 0.433898 0.124 Uiso 1 1 calc R U . . .
C71 C 0.7149(8) -0.4260(7) 1.0166(5) 0.165(2) Uani 1 1 d . . . . .
H71A H 0.663881 -0.363791 0.994656 0.247 Uiso 1 1 calc R U . . .
H71B H 0.776260 -0.446707 0.991999 0.247 Uiso 1 1 calc R U . . .
H71C H 0.735391 -0.411499 1.050518 0.247 Uiso 1 1 calc R U . . .
C83 C 0.9914(6) -0.5671(8) 0.9347(3) 0.139(4) Uani 1 1 d G . . . .
H83 H 1.033595 -0.605182 0.967466 0.167 Uiso 1 1 calc R U . . .
C84 C 0.9400(6) -0.6167(4) 0.9091(3) 0.097(3) Uani 1 1 d G . . . .
H84 H 0.947798 -0.687852 0.924732 0.116 Uiso 1 1 calc R U . . .
C79 C 0.8770(5) -0.5598(6) 0.8602(3) 0.100(3) Uani 1 1 d G . . . .
C80 C 0.8653(6) -0.4534(6) 0.8369(3) 0.142(5) Uani 1 1 d G . . . .
H80 H 0.823150 -0.415368 0.804209 0.170 Uiso 1 1 calc R U . . .
C81 C 0.9167(8) -0.4039(4) 0.8625(5) 0.205(9) Uani 1 1 d G . . . .
H81 H 0.908945 -0.332697 0.846942 0.246 Uiso 1 1 calc R U . . .
C82 C 0.9798(7) -0.4607(8) 0.9114(5) 0.190(8) Uani 1 1 d G . . . .
H82 H 1.014168 -0.427603 0.928570 0.228 Uiso 1 1 calc R U . . .
C4 C 0.6193(5) -0.2528(4) 0.7707(3) 0.0425(15) Uani 1 1 d . . . . .
N4 N 0.6098(4) -0.2842(3) 0.7328(2) 0.0420(12) Uani 1 1 d . . . . .
C65 C 0.8019(7) 0.1617(7) 0.4784(4) 0.077(2) Uani 1 1 d . . . . .
C78 C 0.8273(9) -0.6107(10) 0.8330(6) 0.192(6) Uani 1 1 d . . . . .
H78A H 0.773354 -0.558735 0.807230 0.288 Uiso 1 1 calc R U . . .
H78B H 0.795739 -0.655088 0.862815 0.288 Uiso 1 1 calc R U . . .
H78C H 0.879197 -0.652822 0.810580 0.288 Uiso 1 1 calc R U . . .
C5 C 0.6185(5) -0.1294(4) 0.9039(3) 0.0445(15) Uani 1 1 d . . . . .
C89 C 0.5043(5) 0.0501(5) 0.7197(5) 0.170(3) Uani 1 1 d G . . . .
H89 H 0.466889 0.004562 0.739488 0.204 Uiso 1 1 calc R U . . .
C88 C 0.5416(6) 0.1031(6) 0.7507(3) 0.170(3) Uani 1 1 d G . . . .
H88 H 0.529146 0.092923 0.791276 0.204 Uiso 1 1 calc R U . . .
C87 C 0.5976(5) 0.1712(5) 0.7212(5) 0.170(3) Uani 1 1 d G . . . .
H87 H 0.622590 0.206571 0.741940 0.204 Uiso 1 1 calc R U . . .
C86 C 0.6163(5) 0.1863(4) 0.6606(5) 0.170(3) Uani 1 1 d G . . . .
C91 C 0.5790(6) 0.1334(6) 0.6296(3) 0.170(3) Uani 1 1 d G . . . .
H91 H 0.591524 0.143500 0.589025 0.204 Uiso 1 1 calc R U . . .
C90 C 0.5230(5) 0.0653(5) 0.6591(5) 0.170(3) Uani 1 1 d G . . . .
H90 H 0.498078 0.029851 0.638361 0.204 Uiso 1 1 calc R U . . .
C85 C 0.662801 0.253201 0.637700 0.170(3) Uani 1 1 d . . . . .
H85A H 0.671479 0.286173 0.667005 0.255 Uiso 1 1 calc R U . . .
H85B H 0.621296 0.305723 0.606004 0.255 Uiso 1 1 calc R U . . .
H85C H 0.731198 0.218903 0.622572 0.255 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 C1 1.983(6) 2_647 ?
Au4 C6 1.994(6) . ?
Au3 C4 1.985(6) . ?
Au3 C5 1.975(6) . ?
Au1 C3 1.992(6) . ?
Au1 C3 1.992(6) 2_656 ?
Au2 C2 2.001(6) 2_646 ?
Au2 C2 2.001(6) . ?
Fe1 N7 2.222(4) . ?
Fe1 N8 2.229(4) . ?
Fe1 N3 2.172(4) . ?
Fe1 N1 2.151(4) . ?
Fe1 N2 2.139(4) . ?
Fe1 N4 2.144(5) . ?
Fe2 N9 2.228(4) . ?
Fe2 N9 2.228(4) 2_657 ?
Fe2 N6 2.135(4) . ?
Fe2 N6 2.135(4) 2_657 ?
Fe2 N5 2.154(5) . ?
Fe2 N5 2.154(5) 2_657 ?
N7 C7 1.330(6) . ?
N7 C11 1.341(6) . ?
N9 C45 1.324(6) . ?
N9 C49 1.325(6) . ?
N8 C26 1.338(6) . ?
N8 C30 1.332(6) . ?
N3 C3 1.129(6) . ?
N1 C1 1.131(6) . ?
N2 C2 1.119(6) . ?
N6 C6 1.119(6) . ?
N5 C5 1.140(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.398(7) . ?
C50 C47 1.493(7) . ?
C50 C63 1.404(8) . ?
C50 C51 1.398(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(7) . ?
C47 C46 1.373(7) . ?
C47 C48 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(7) . ?
C63 C62 1.424(8) . ?
C63 C58 1.443(8) . ?
C28 C31 1.497(8) . ?
C28 C29 1.394(7) . ?
C13 C12 1.402(8) . ?
C13 C18 1.441(8) . ?
C13 C14 1.424(8) . ?
C9 C8 1.390(7) . ?
C9 C12 1.489(7) . ?
C9 C10 1.377(7) . ?
C8 H8 0.9300 . ?
C44 C31 1.397(8) . ?
C44 C39 1.444(8) . ?
C44 C43 1.423(8) . ?
C31 C32 1.398(9) . ?
C51 C56 1.432(8) . ?
C51 C52 1.433(8) . ?
C56 C57 1.373(9) . ?
C56 C55 1.424(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.366(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.425(9) . ?
C36 C35 1.337(9) . ?
C39 C38 1.379(9) . ?
C39 C40 1.426(8) . ?
C46 H46 0.9300 . ?
C12 C25 1.407(8) . ?
C30 H30 0.9300 . ?
C10 H10 0.9300 . ?
C18 C19 1.378(9) . ?
C18 C17 1.416(9) . ?
C62 H62 0.9300 . ?
C62 C61 1.351(9) . ?
C25 C20 1.447(8) . ?
C25 C24 1.413(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.382(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(9) . ?
C37 C38 1.370(8) . ?
C37 C32 1.439(8) . ?
C43 H43 0.9300 . ?
C43 C42 1.361(8) . ?
C38 H38 0.9300 . ?
C32 C33 1.411(8) . ?
C20 C19 1.389(9) . ?
C20 C21 1.415(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.426(9) . ?
C59 C60 1.358(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.365(9) . ?
C48 H48 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.336(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.341(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.412(9) . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.356(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.418(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.414(9) . ?
C41 H41 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.397(10) . ?
C54 H54 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.425(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.354(11) . ?
C66 C65 1.366(10) . ?
C17 H17 0.9300 . ?
C17 C16 1.351(10) . ?
C34 H34 0.9300 . ?
C61 H61 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.409(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.345(10) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C70 H70 0.9300 . ?
C70 C69 1.368(11) . ?
C70 C65 1.390(10) . ?
C69 H69 0.9300 . ?
C69 C68 1.374(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C65 1.478(10) . ?
C68 H68 0.9300 . ?
C68 C67 1.358(11) . ?
C77 H77 0.9300 . ?
C77 C76 1.3900 . ?
C77 C72 1.3900 . ?
C76 H76 0.9300 . ?
C76 C75 1.3900 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C72 1.3900 . ?
C72 C71 1.408(10) . ?
C67 H67 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C83 C82 1.3900 . ?
C84 H84 0.9300 . ?
C84 C79 1.3900 . ?
C79 C80 1.3900 . ?
C79 C78 1.412(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C82 1.3900 . ?
C82 H82 0.9300 . ?
C4 N4 1.129(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C89 H89 0.9300 . ?
C89 C88 1.3900 . ?
C89 C90 1.3900 . ?
C88 H88 0.9300 . ?
C88 C87 1.3900 . ?
C87 H87 0.9300 . ?
C87 C86 1.3900 . ?
C86 C91 1.3900 . ?
C86 C85 1.254(6) . ?
C91 H91 0.9300 . ?
C91 C90 1.3900 . ?
C90 H90 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?

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 Au4 C6 177.6(2) 2_647 . ?
C5 Au3 C4 174.5(2) . . ?
C3 Au1 C3 180.0 . 2_656 ?
C2 Au2 C2 180.0 2_646 . ?
N7 Fe1 N8 173.13(15) . . ?
N3 Fe1 N7 96.21(16) . . ?
N3 Fe1 N8 89.97(16) . . ?
N1 Fe1 N7 87.94(16) . . ?
N1 Fe1 N8 85.88(16) . . ?
N1 Fe1 N3 175.85(17) . . ?
N2 Fe1 N7 90.87(16) . . ?
N2 Fe1 N8 92.17(17) . . ?
N2 Fe1 N3 89.77(17) . . ?
N2 Fe1 N1 90.45(17) . . ?
N2 Fe1 N4 178.80(18) . . ?
N4 Fe1 N7 88.09(17) . . ?
N4 Fe1 N8 88.93(17) . . ?
N4 Fe1 N3 89.75(17) . . ?
N4 Fe1 N1 90.11(17) . . ?
N9 Fe2 N9 180.0 2_657 . ?
N6 Fe2 N9 87.46(16) . . ?
N6 Fe2 N9 92.54(16) . 2_657 ?
N6 Fe2 N9 92.54(16) 2_657 . ?
N6 Fe2 N9 87.46(16) 2_657 2_657 ?
N6 Fe2 N6 180.0 2_657 . ?
N6 Fe2 N5 88.49(18) . . ?
N6 Fe2 N5 91.52(18) . 2_657 ?
N6 Fe2 N5 91.51(18) 2_657 . ?
N6 Fe2 N5 88.49(18) 2_657 2_657 ?
N5 Fe2 N9 90.60(17) 2_657 2_657 ?
N5 Fe2 N9 89.40(17) 2_657 . ?
N5 Fe2 N9 90.60(17) . . ?
N5 Fe2 N9 89.40(17) . 2_657 ?
N5 Fe2 N5 180.0 2_657 . ?
C7 N7 Fe1 122.7(3) . . ?
C7 N7 C11 115.9(4) . . ?
C11 N7 Fe1 121.0(3) . . ?
C45 N9 Fe2 121.7(3) . . ?
C45 N9 C49 115.9(5) . . ?
C49 N9 Fe2 122.4(3) . . ?
C26 N8 Fe1 121.9(3) . . ?
C30 N8 Fe1 121.6(3) . . ?
C30 N8 C26 116.3(5) . . ?
C3 N3 Fe1 170.7(5) . . ?
C1 N1 Fe1 170.1(5) . . ?
C2 N2 Fe1 175.0(5) . . ?
C6 N6 Fe2 168.5(5) . . ?
C5 N5 Fe2 154.9(5) . . ?
N1 C1 Au4 178.8(5) . 2_647 ?
N6 C6 Au4 175.4(6) . . ?
N3 C3 Au1 178.9(5) . . ?
N2 C2 Au2 178.6(5) . . ?
N8 C26 H26 118.2 . . ?
N8 C26 C27 123.5(5) . . ?
C27 C26 H26 118.2 . . ?
N7 C7 H7 118.3 . . ?
N7 C7 C8 123.4(5) . . ?
C8 C7 H7 118.3 . . ?
N9 C45 H45 118.4 . . ?
N9 C45 C46 123.2(5) . . ?
C46 C45 H45 118.4 . . ?
C63 C50 C47 118.0(6) . . ?
C51 C50 C47 121.0(6) . . ?
C51 C50 C63 120.9(5) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C46 C47 C50 120.4(5) . . ?
C46 C47 C48 116.3(5) . . ?
C48 C47 C50 123.3(5) . . ?
N7 C11 H11 118.0 . . ?
N7 C11 C10 124.0(5) . . ?
C10 C11 H11 118.0 . . ?
C50 C63 C62 123.8(6) . . ?
C50 C63 C58 118.4(6) . . ?
C62 C63 C58 117.8(6) . . ?
C27 C28 C31 121.4(5) . . ?
C27 C28 C29 116.2(5) . . ?
C29 C28 C31 122.4(5) . . ?
C12 C13 C18 119.7(6) . . ?
C12 C13 C14 123.4(6) . . ?
C14 C13 C18 116.9(6) . . ?
C8 C9 C12 121.4(5) . . ?
C10 C9 C8 115.6(5) . . ?
C10 C9 C12 123.0(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C31 C44 C39 119.1(6) . . ?
C31 C44 C43 123.8(6) . . ?
C43 C44 C39 117.1(6) . . ?
C44 C31 C28 119.8(6) . . ?
C44 C31 C32 120.8(6) . . ?
C32 C31 C28 119.5(6) . . ?
C50 C51 C56 119.6(6) . . ?
C50 C51 C52 122.6(6) . . ?
C56 C51 C52 117.8(6) . . ?
C57 C56 C51 119.6(6) . . ?
C57 C56 C55 121.9(6) . . ?
C55 C56 C51 118.5(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(6) . . ?
C53 C52 H52 119.5 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(8) . . ?
C38 C39 C44 118.9(6) . . ?
C38 C39 C40 122.6(6) . . ?
C40 C39 C44 118.5(7) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C13 C12 C9 119.5(5) . . ?
C13 C12 C25 120.2(5) . . ?
C25 C12 C9 120.3(5) . . ?
N8 C30 C29 123.9(5) . . ?
N8 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C19 C18 C13 119.1(7) . . ?
C19 C18 C17 121.3(7) . . ?
C17 C18 C13 119.6(7) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 C63 122.4(7) . . ?
C61 C62 H62 118.8 . . ?
C12 C25 C20 119.6(6) . . ?
C12 C25 C24 123.4(6) . . ?
C24 C25 C20 116.9(6) . . ?
N9 C49 H49 117.7 . . ?
N9 C49 C48 124.5(5) . . ?
C48 C49 H49 117.7 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.7(6) . . ?
C58 C57 H57 119.2 . . ?
C36 C37 C32 118.5(7) . . ?
C38 C37 C36 122.4(7) . . ?
C38 C37 C32 119.1(7) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C39 C38 H38 118.6 . . ?
C37 C38 C39 122.7(6) . . ?
C37 C38 H38 118.6 . . ?
C31 C32 C37 119.4(6) . . ?
C31 C32 C33 123.3(6) . . ?
C33 C32 C37 117.3(7) . . ?
C19 C20 C25 118.5(6) . . ?
C19 C20 C21 122.2(7) . . ?
C21 C20 C25 119.3(7) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C60 C59 C58 121.9(7) . . ?
C57 C58 C63 119.7(6) . . ?
C57 C58 C59 122.9(6) . . ?
C59 C58 C63 117.4(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.9(7) . . ?
C23 C24 H24 119.1 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C56 C55 H55 118.9 . . ?
C54 C55 C56 122.1(7) . . ?
C54 C55 H55 118.9 . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.4(7) . . ?
C34 C33 H33 118.8 . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(7) . . ?
C41 C40 H40 119.0 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.3(7) . . ?
C41 C42 H42 119.9 . . ?
C18 C19 C20 122.6(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.5(6) . . ?
C15 C14 H14 118.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(7) . . ?
C54 C53 H53 119.8 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(7) . . ?
C16 C15 H15 120.4 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(8) . . ?
C61 C60 H60 119.7 . . ?
C55 C54 C53 120.1(7) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.9(8) . . ?
C34 C35 H35 120.1 . . ?
C67 C66 H66 117.9 . . ?
C67 C66 C65 124.2(9) . . ?
C65 C66 H66 117.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C33 C34 C35 119.7(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C62 C61 C60 119.9(8) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(8) . . ?
C21 C22 H22 119.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(7) . . ?
C17 C16 H16 119.2 . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C65 120.9(8) . . ?
C65 C70 H70 119.5 . . ?
C70 C69 H69 119.6 . . ?
C70 C69 C68 120.7(8) . . ?
C68 C69 H69 119.6 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.1(9) . . ?
C67 C68 H68 120.4 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C72 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C77 C72 C71 120.5(9) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 119.4(9) . . ?
C66 C67 C68 119.2(9) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C84 C79 C80 120.0 . . ?
C84 C79 C78 120.1(8) . . ?
C80 C79 C78 119.9(8) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
N4 C4 Au3 176.5(5) . . ?
C4 N4 Fe1 172.0(5) . . ?
C66 C65 C70 115.8(8) . . ?
C66 C65 C64 122.8(9) . . ?
C70 C65 C64 121.3(9) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C5 Au3 171.7(6) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 C91 120.0 . . ?
C85 C86 C87 115.0(8) . . ?
C85 C86 C91 124.9(8) . . ?
C86 C91 H91 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

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 N7 C7 C8 173.1(4) . . . . ?
Fe1 N7 C11 C10 -172.0(4) . . . . ?
Fe1 N8 C26 C27 -173.8(5) . . . . ?
Fe1 N8 C30 C29 174.8(5) . . . . ?
Fe2 N9 C45 C46 176.5(5) . . . . ?
Fe2 N9 C49 C48 -177.1(5) . . . . ?
N7 C7 C8 C9 -1.2(9) . . . . ?
N7 C11 C10 C9 -1.2(9) . . . . ?
N9 C45 C46 C47 2.2(10) . . . . ?
N9 C49 C48 C47 -0.9(11) . . . . ?
N8 C26 C27 C28 -0.9(10) . . . . ?
C26 N8 C30 C29 -0.2(9) . . . . ?
C26 C27 C28 C31 -179.4(6) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C7 N7 C11 C10 1.1(8) . . . . ?
C45 N9 C49 C48 1.0(10) . . . . ?
C50 C47 C46 C45 176.7(6) . . . . ?
C50 C47 C48 C49 -177.3(6) . . . . ?
C50 C63 C62 C61 -179.6(6) . . . . ?
C50 C63 C58 C57 -1.6(9) . . . . ?
C50 C63 C58 C59 -179.5(6) . . . . ?
C50 C51 C56 C57 -1.9(9) . . . . ?
C50 C51 C56 C55 178.2(5) . . . . ?
C50 C51 C52 C53 180.0(6) . . . . ?
C27 C28 C31 C44 103.8(7) . . . . ?
C27 C28 C31 C32 -76.1(8) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C47 C50 C63 C62 -4.9(9) . . . . ?
C47 C50 C63 C58 175.6(5) . . . . ?
C47 C50 C51 C56 -173.8(5) . . . . ?
C47 C50 C51 C52 7.1(9) . . . . ?
C11 N7 C7 C8 0.1(8) . . . . ?
C63 C50 C47 C46 -98.0(7) . . . . ?
C63 C50 C47 C48 80.4(8) . . . . ?
C63 C50 C51 C56 3.1(9) . . . . ?
C63 C50 C51 C52 -175.9(5) . . . . ?
C63 C62 C61 C60 -0.6(11) . . . . ?
C28 C31 C32 C37 177.2(5) . . . . ?
C28 C31 C32 C33 -3.4(9) . . . . ?
C28 C29 C30 N8 -0.9(10) . . . . ?
C13 C12 C25 C20 -3.8(8) . . . . ?
C13 C12 C25 C24 177.6(5) . . . . ?
C13 C18 C19 C20 -3.2(9) . . . . ?
C13 C18 C17 C16 0.8(10) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C9 C12 C25 C20 175.9(5) . . . . ?
C9 C12 C25 C24 -2.7(8) . . . . ?
C8 C9 C12 C13 66.4(7) . . . . ?
C8 C9 C12 C25 -113.3(6) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C44 C31 C32 C37 -2.7(8) . . . . ?
C44 C31 C32 C33 176.7(5) . . . . ?
C44 C39 C38 C37 -2.1(9) . . . . ?
C44 C39 C40 C41 0.4(9) . . . . ?
C44 C43 C42 C41 1.8(9) . . . . ?
C31 C28 C29 C30 -179.8(6) . . . . ?
C31 C44 C39 C38 0.0(8) . . . . ?
C31 C44 C39 C40 179.9(5) . . . . ?
C31 C44 C43 C42 179.1(5) . . . . ?
C31 C32 C33 C34 -178.6(6) . . . . ?
C51 C50 C47 C46 79.0(8) . . . . ?
C51 C50 C47 C48 -102.6(7) . . . . ?
C51 C50 C63 C62 178.1(6) . . . . ?
C51 C50 C63 C58 -1.4(9) . . . . ?
C51 C56 C57 C58 -1.1(9) . . . . ?
C51 C56 C55 C54 2.9(9) . . . . ?
C51 C52 C53 C54 0.9(9) . . . . ?
C56 C51 C52 C53 0.9(8) . . . . ?
C56 C57 C58 C63 2.9(10) . . . . ?
C56 C57 C58 C59 -179.3(6) . . . . ?
C56 C55 C54 C53 -1.2(10) . . . . ?
C29 C28 C31 C44 -75.3(8) . . . . ?
C29 C28 C31 C32 104.8(7) . . . . ?
C52 C51 C56 C57 177.2(5) . . . . ?
C52 C51 C56 C55 -2.7(8) . . . . ?
C52 C53 C54 C55 -0.7(10) . . . . ?
C36 C37 C38 C39 -176.7(6) . . . . ?
C36 C37 C32 C31 179.2(5) . . . . ?
C36 C37 C32 C33 -0.2(9) . . . . ?
C36 C35 C34 C33 0.4(11) . . . . ?
C39 C44 C31 C28 -177.6(5) . . . . ?
C39 C44 C31 C32 2.4(8) . . . . ?
C39 C44 C43 C42 -1.5(8) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C46 C47 C48 C49 1.2(9) . . . . ?
C12 C13 C18 C19 -0.3(8) . . . . ?
C12 C13 C18 C17 -179.8(5) . . . . ?
C12 C13 C14 C15 179.0(6) . . . . ?
C12 C9 C8 C7 179.4(5) . . . . ?
C12 C9 C10 C11 -178.2(5) . . . . ?
C12 C25 C20 C19 0.5(8) . . . . ?
C12 C25 C20 C21 -179.8(5) . . . . ?
C12 C25 C24 C23 -179.1(6) . . . . ?
C30 N8 C26 C27 1.2(9) . . . . ?
C10 C9 C8 C7 0.9(8) . . . . ?
C10 C9 C12 C13 -115.3(6) . . . . ?
C10 C9 C12 C25 65.0(8) . . . . ?
C18 C13 C12 C9 -175.9(5) . . . . ?
C18 C13 C12 C25 3.8(8) . . . . ?
C18 C13 C14 C15 0.0(9) . . . . ?
C18 C17 C16 C15 -0.1(11) . . . . ?
C62 C63 C58 C57 178.9(6) . . . . ?
C62 C63 C58 C59 0.9(9) . . . . ?
C25 C20 C19 C18 3.1(9) . . . . ?
C25 C20 C21 C22 -0.8(11) . . . . ?
C25 C24 C23 C22 -1.6(10) . . . . ?
C49 N9 C45 C46 -1.7(9) . . . . ?
C57 C56 C55 C54 -177.0(6) . . . . ?
C37 C36 C35 C34 0.2(12) . . . . ?
C37 C32 C33 C34 0.8(10) . . . . ?
C43 C44 C31 C28 1.9(8) . . . . ?
C43 C44 C31 C32 -178.2(5) . . . . ?
C43 C44 C39 C38 -179.5(5) . . . . ?
C43 C44 C39 C40 0.4(8) . . . . ?
C43 C42 C41 C40 -1.0(10) . . . . ?
C38 C39 C40 C41 -179.8(6) . . . . ?
C38 C37 C32 C31 0.7(9) . . . . ?
C38 C37 C32 C33 -178.7(5) . . . . ?
C32 C37 C38 C39 1.7(9) . . . . ?
C32 C33 C34 C35 -0.9(11) . . . . ?
C20 C25 C24 C23 2.3(9) . . . . ?
C59 C60 C61 C62 0.5(12) . . . . ?
C58 C63 C62 C61 -0.1(10) . . . . ?
C58 C59 C60 C61 0.5(13) . . . . ?
C24 C25 C20 C19 179.1(5) . . . . ?
C24 C25 C20 C21 -1.2(8) . . . . ?
C24 C23 C22 C21 -0.5(12) . . . . ?
C48 C47 C46 C45 -1.8(9) . . . . ?
C55 C56 C57 C58 178.8(6) . . . . ?
C40 C39 C38 C37 178.1(5) . . . . ?
C19 C18 C17 C16 -178.7(6) . . . . ?
C19 C20 C21 C22 178.9(7) . . . . ?
C14 C13 C12 C9 5.1(8) . . . . ?
C14 C13 C12 C25 -175.2(5) . . . . ?
C14 C13 C18 C19 178.7(5) . . . . ?
C14 C13 C18 C17 -0.7(8) . . . . ?
C14 C15 C16 C17 -0.7(11) . . . . ?
C60 C59 C58 C63 -1.2(11) . . . . ?
C60 C59 C58 C57 -179.0(7) . . . . ?
C35 C36 C37 C38 178.2(7) . . . . ?
C35 C36 C37 C32 -0.2(10) . . . . ?
C17 C18 C19 C20 176.3(6) . . . . ?
C23 C22 C21 C20 1.6(12) . . . . ?
C21 C20 C19 C18 -176.6(6) . . . . ?
C70 C69 C68 C67 -1.2(16) . . . . ?
C69 C70 C65 C66 -1.3(13) . . . . ?
C69 C70 C65 C64 178.0(8) . . . . ?
C69 C68 C67 C66 1.3(16) . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C77 C72 C73 0.0 . . . . ?
C76 C77 C72 C71 176.1(7) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C77 0.0 . . . . ?
C74 C73 C72 C71 -176.2(7) . . . . ?
C72 C77 C76 C75 0.0 . . . . ?
C67 C66 C65 C70 1.5(14) . . . . ?
C67 C66 C65 C64 -177.7(9) . . . . ?
C83 C84 C79 C80 0.0 . . . . ?
C83 C84 C79 C78 178.0(9) . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C65 C66 C67 C68 -1.6(16) . . . . ?
C65 C70 C69 C68 1.2(15) . . . . ?
C78 C79 C80 C81 -178.0(9) . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C88 C87 C86 C91 0.0 . . . . ?
C88 C87 C86 C85 176.6(5) . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C86 C91 C90 C89 0.0 . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C85 C86 C91 C90 -176.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.857
####################################################################### 
# 
# 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_rt605_panauno2bz_200k
_database_code_depnum_ccdc_archive 'CCDC 2166379'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.4[NO2C6H5]'
_chemical_formula_sum            'C50.40 H33 Au2 Fe N7.40 O2.80'
_chemical_formula_weight         1236.82
_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'
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           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.2233(4)
_cell_length_b                   22.9389(6)
_cell_length_c                   14.8302(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4838.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      27.2750
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6481
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.837
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  10.25   0.75    5.00    --  -15.98  19.00-150.00   99
  2  ω    -85.00 -58.00   0.75    5.00    --  -15.98-178.00-150.00   36
  3  ω     10.00  58.00   0.75    5.00    --   16.99  57.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329593000
_diffrn_orient_matrix_UB_12      0.0170456000
_diffrn_orient_matrix_UB_13      0.0243138000
_diffrn_orient_matrix_UB_21      -0.0214033000
_diffrn_orient_matrix_UB_22      0.0258275000
_diffrn_orient_matrix_UB_23      -0.0166050000
_diffrn_orient_matrix_UB_31      -0.0306247000
_diffrn_orient_matrix_UB_32      0.0003658000
_diffrn_orient_matrix_UB_33      0.0376965000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             2540
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+29.0573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1203
_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(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C20) =
Uanis(C7) = Uanis(C13) = Uanis(C14) = Uanis(C8) = Uanis(C9) = Uanis(C10) =
Uanis(C11) = Uanis(C12)
3. Others
 Fixed Sof: C7(0.5) C8(0.5) C13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
 C10(0.5) H10(0.5) C9(0.5) H9(0.5) C20(0.5) C15(0.5) C17(0.5) H17(0.5) C19(0.5)
 H19(0.5) C16(0.5) H16(0.5) C18(0.5) H18(0.5) C14(0.5) H14(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C12(H12), C11(H11), C10(H10), C9(H9),
 C17(H17), C19(H19), C16(H16), C18(H18), C14(H14)
4.b Fitted hexagon refined as free rotating group:
 C8(C13,C12,C11,C10,C9)
;
_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 0.26761(2) 0.750000 0.04221(16) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.250000 0.500000 0.0234(3) Uani 1 4 d S T P . .
N1 N 0.3497(4) 0.2598(2) 0.5965(3) 0.0361(11) Uani 1 1 d . . . . .
N2 N 0.2290(5) 0.3418(3) 0.500000 0.0353(15) Uani 1 2 d S T P . .
C6 C 0.2998(6) 0.3790(4) 0.500000 0.042(2) Uani 1 2 d S T P . .
H6 H 0.360683 0.364308 0.500000 0.050 Uiso 1 2 calc R U P . .
C1 C 0.4046(5) 0.2644(2) 0.6516(4) 0.0422(15) Uani 1 1 d . . . . .
C2 C 0.1418(7) 0.3633(4) 0.500000 0.050(2) Uani 1 2 d S T P . .
H2 H 0.090912 0.337855 0.500000 0.060 Uiso 1 2 calc R U P . .
C5 C 0.2878(7) 0.4390(4) 0.500000 0.050(2) Uani 1 2 d S T P A .
H5 H 0.339989 0.463431 0.500000 0.060 Uiso 1 2 calc R U P . .
C3 C 0.1254(8) 0.4231(5) 0.500000 0.070(3) Uani 1 2 d S T P A .
H3 H 0.063867 0.436935 0.500000 0.084 Uiso 1 2 calc R U P . .
C4 C 0.1988(7) 0.4622(5) 0.500000 0.055(3) Uani 1 2 d S T P . .
C7 C 0.1783(11) 0.5276(6) 0.508(3) 0.0887(16) Uani 0.5 1 d . . P A -1
C8 C 0.1374(10) 0.5565(5) 0.4419(7) 0.0887(16) Uani 0.5 1 d G . P A -1
C13 C 0.1105(11) 0.6146(5) 0.4496(7) 0.0887(16) Uani 0.5 1 d G . P A -1
C12 C 0.0676(10) 0.6425(4) 0.3773(8) 0.0887(16) Uani 0.5 1 d G . P A -1
H12 H 0.049585 0.681385 0.382459 0.106 Uiso 0.5 1 calc R U P A -1
C11 C 0.0515(9) 0.6125(5) 0.2975(7) 0.0887(16) Uani 0.5 1 d G . P A -1
H11 H 0.022766 0.631157 0.249135 0.106 Uiso 0.5 1 calc R U P A -1
C10 C 0.0784(10) 0.5544(5) 0.2898(7) 0.0887(16) Uani 0.5 1 d G . P A -1
H10 H 0.067648 0.534274 0.236375 0.106 Uiso 0.5 1 calc R U P A -1
C9 C 0.1214(10) 0.5265(4) 0.3621(9) 0.0887(16) Uani 0.5 1 d G . P A -1
H9 H 0.139348 0.487617 0.356940 0.106 Uiso 0.5 1 calc R U P A -1
C20 C 0.2015(15) 0.5575(8) 0.5930(14) 0.0887(16) Uani 0.5 1 d . . P A -1
C15 C 0.1725(15) 0.6191(8) 0.5989(14) 0.0887(16) Uani 0.5 1 d . . P A -1
C17 C 0.2577(16) 0.6268(8) 0.7402(13) 0.0887(16) Uani 0.5 1 d . . P A -1
H17 H 0.283873 0.650164 0.784956 0.106 Uiso 0.5 1 calc R U P A -1
C19 C 0.2500(13) 0.5337(8) 0.6689(15) 0.0887(16) Uani 0.5 1 d . . P A -1
H19 H 0.262763 0.493923 0.670466 0.106 Uiso 0.5 1 calc R U P A -1
C16 C 0.2052(15) 0.6515(8) 0.6832(14) 0.0887(16) Uani 0.5 1 d . . P A -1
H16 H 0.186214 0.689803 0.692577 0.106 Uiso 0.5 1 calc R U P A -1
C18 C 0.2792(19) 0.5695(9) 0.7419(12) 0.0887(16) Uani 0.5 1 d . . P A -1
H18 H 0.312465 0.553692 0.790026 0.106 Uiso 0.5 1 calc R U P A -1
C14 C 0.1283(13) 0.6433(8) 0.5281(12) 0.0887(16) Uani 0.5 1 d . . P A -1
H14 H 0.108614 0.681861 0.533065 0.106 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 1.994(7) . ?
Au1 C1 1.994(7) 3_656 ?
Fe1 N1 2.027(5) . ?
Fe1 N1 2.027(5) 10_556 ?
Fe1 N1 2.027(5) 13_556 ?
Fe1 N1 2.027(5) 6 ?
Fe1 N2 2.126(7) . ?
Fe1 N2 2.126(7) 13_556 ?
N1 C1 1.135(8) . ?
N2 C6 1.321(11) . ?
N2 C2 1.336(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(14) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(15) . ?
C4 C7 1.535(19) . ?
C7 C8 1.32(3) . ?
C7 C20 1.47(4) . ?
C8 C13 1.3900 . ?
C8 C9 1.3900 . ?
C13 C12 1.3900 . ?
C13 C14 1.362(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C20 C15 1.47(2) . ?
C20 C19 1.43(3) . ?
C15 C16 1.53(3) . ?
C15 C14 1.34(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.26(3) . ?
C17 C18 1.35(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.42(3) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C14 H14 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 175.8(3) . 3_656 ?
N1 Fe1 N1 180.0 10_556 6 ?
N1 Fe1 N1 89.8(3) 10_556 . ?
N1 Fe1 N1 89.8(3) 13_556 6 ?
N1 Fe1 N1 90.2(3) 13_556 10_556 ?
N1 Fe1 N1 180.0 13_556 . ?
N1 Fe1 N1 90.2(3) 6 . ?
N1 Fe1 N2 90.63(18) 13_556 . ?
N1 Fe1 N2 90.63(18) . 13_556 ?
N1 Fe1 N2 89.37(18) . . ?
N1 Fe1 N2 90.63(18) 10_556 13_556 ?
N1 Fe1 N2 89.37(18) 13_556 13_556 ?
N1 Fe1 N2 89.37(18) 10_556 . ?
N1 Fe1 N2 89.37(18) 6 13_556 ?
N1 Fe1 N2 90.63(18) 6 . ?
N2 Fe1 N2 180.0 . 13_556 ?
C1 N1 Fe1 178.6(6) . . ?
C6 N2 Fe1 122.3(6) . . ?
C6 N2 C2 117.9(8) . . ?
C2 N2 Fe1 119.8(6) . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C5 123.3(8) . . ?
C5 C6 H6 118.3 . . ?
N1 C1 Au1 176.6(5) . . ?
N2 C2 H2 119.3 . . ?
N2 C2 C3 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.6(9) . . ?
C5 C4 C7 123.7(10) . . ?
C3 C4 C7 119.4(10) . . ?
C8 C7 C4 121(2) . . ?
C8 C7 C20 120.1(14) . . ?
C20 C7 C4 119(2) . . ?
C7 C8 C13 122.8(14) . . ?
C7 C8 C9 117.2(14) . . ?
C13 C8 C9 120.0 . . ?
C12 C13 C8 120.0 . . ?
C14 C13 C8 118.8(11) . . ?
C14 C13 C12 121.2(11) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C7 C20 C15 115.9(17) . . ?
C19 C20 C7 127.0(17) . . ?
C19 C20 C15 117.1(18) . . ?
C20 C15 C16 115.5(17) . . ?
C14 C15 C20 118.7(18) . . ?
C14 C15 C16 125.5(17) . . ?
C16 C17 H17 117.2 . . ?
C16 C17 C18 126(2) . . ?
C18 C17 H17 117.2 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(17) . . ?
C18 C19 H19 119.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(18) . . ?
C17 C16 H16 119.6 . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.7(16) . . ?
C15 C14 H14 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C5 180.0 . . . . ?
Fe1 N2 C2 C3 180.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C7 174.5(18) . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -174.7(17) . . . . ?
C5 C4 C7 C8 116.1(14) . . . . ?
C5 C4 C7 C20 -66(2) . . . . ?
C3 C4 C7 C8 -70(2) . . . . ?
C3 C4 C7 C20 108.1(15) . . . . ?
C4 C7 C8 C13 174.5(12) . . . . ?
C4 C7 C8 C9 -5(2) . . . . ?
C4 C7 C20 C15 -175.1(16) . . . . ?
C4 C7 C20 C19 6(3) . . . . ?
C7 C8 C13 C12 -179.8(18) . . . . ?
C7 C8 C13 C14 1.1(19) . . . . ?
C7 C8 C9 C10 179.8(17) . . . . ?
C7 C20 C15 C16 -174.3(19) . . . . ?
C7 C20 C15 C14 0(3) . . . . ?
C7 C20 C19 C18 171(2) . . . . ?
C8 C7 C20 C15 3(3) . . . . ?
C8 C7 C20 C19 -176(2) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C14 C15 2(3) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C13 C14 C15 -177.5(16) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C13 C14 -179.1(17) . . . . ?
C20 C7 C8 C13 -3(3) . . . . ?
C20 C7 C8 C9 177.0(16) . . . . ?
C20 C15 C16 C17 4(3) . . . . ?
C20 C15 C14 C13 -2(3) . . . . ?
C20 C19 C18 C17 2(4) . . . . ?
C15 C20 C19 C18 -7(3) . . . . ?
C19 C20 C15 C16 5(3) . . . . ?
C19 C20 C15 C14 179(2) . . . . ?
C16 C15 C14 C13 171.6(19) . . . . ?
C16 C17 C18 C19 7(4) . . . . ?
C18 C17 C16 C15 -10(4) . . . . ?
C14 C13 C12 C11 179.1(18) . . . . ?
C14 C15 C16 C17 -170(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 305 electrons were 
found in a volume of 1176Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[NO2C6H5] per Asymmetric Unit 
which account for 358 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 -0.017 -0.049 1176 305 '5.6 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_rt605_panauno2bz_150k
_database_code_depnum_ccdc_archive 'CCDC 2166378'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.4[NO2C6H5]'
_chemical_formula_sum            'C50.40 H33 Au2 Fe N7.40 O2.80'
_chemical_formula_weight         1236.82
_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'
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           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.0279(3)
_cell_length_b                   22.9617(8)
_cell_length_c                   14.4747(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4662.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.6510
_cell_measurement_theta_min      3.2770
_shelx_estimated_absorpt_T_max   0.557
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    6.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6010
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.790
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -66.00   1.00    7.50    --  -15.98-178.00-150.00   27
  2  ω      8.00  85.00   1.00    7.50    --   16.99   0.00  90.00   77
  3  ω    -40.00   2.00   1.00    7.50    --   16.99   0.00  90.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338346000
_diffrn_orient_matrix_UB_12      -0.0159921000
_diffrn_orient_matrix_UB_13      -0.0261061000
_diffrn_orient_matrix_UB_21      -0.0210445000
_diffrn_orient_matrix_UB_22      -0.0264417000
_diffrn_orient_matrix_UB_23      0.0150435000
_diffrn_orient_matrix_UB_31      -0.0311465000
_diffrn_orient_matrix_UB_32      0.0005289000
_diffrn_orient_matrix_UB_33      -0.0385994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2048
_reflns_number_total             2446
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.168
_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     87
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.077
_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)+(0.0458P)²+76.5826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1079
_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(C9) = Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C10) = Uanis(C14) =
Uanis(C7)
Uanis(C11) = Uanis(C10) = Uanis(C12) = Uanis(C13) = Uanis(C8) = Uanis(C9)
Uanis(C7) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) =
Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10) =
Uanis(C9) = Uanis(C8)
3. Others
 Fixed Sof: C20(0.5) C15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) C8(0.5) C9(0.5) H9(0.5) C14(0.5) H14(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19),
 C10(H10), C11(H11), C12(H12), C9(H9), C14(H14)
4.b Fitted hexagon refined as free rotating group:
 C20(C15,C16,C17,C18,C19), C10(C11,C12,C13,C8,C9)
;
_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 0.23604(2) 0.750000 0.02270(14) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0110(3) Uani 1 4 d S T P . .
C1 C 0.9029(5) 0.2388(2) 0.6499(4) 0.0212(13) Uani 1 1 d . . . . .
N1 N 0.8458(3) 0.2426(2) 0.5937(3) 0.0151(10) Uani 1 1 d . . . . .
N2 N 0.7678(5) 0.3368(3) 0.500000 0.0176(15) Uani 1 2 d S T P . .
C6 C 0.8544(6) 0.3599(4) 0.500000 0.0245(19) Uani 1 2 d S T P . .
H6 H 0.906621 0.334952 0.500000 0.029 Uiso 1 2 calc R U P . .
C4 C 0.7950(7) 0.4583(5) 0.500000 0.033(2) Uani 1 2 d S T P A .
C3 C 0.7046(7) 0.4337(4) 0.500000 0.027(2) Uani 1 2 d S T P . .
H3 H 0.651141 0.457590 0.500000 0.032 Uiso 1 2 calc R U P . .
C2 C 0.6937(6) 0.3744(4) 0.500000 0.0196(18) Uani 1 2 d S T P . .
H2 H 0.632167 0.359323 0.500000 0.024 Uiso 1 2 calc R U P . .
C5 C 0.8711(7) 0.4198(5) 0.500000 0.035(2) Uani 1 2 d S T P . .
H5 H 0.933272 0.433860 0.500000 0.042 Uiso 1 2 calc R U P . .
C20 C 0.8587(9) 0.5520(5) 0.5611(8) 0.0591(13) Uani 0.5 1 d G . P A -1
C15 C 0.8849(10) 0.6102(5) 0.5525(7) 0.0591(13) Uani 0.5 1 d G . P A -1
C16 C 0.9283(9) 0.6387(4) 0.6260(9) 0.0591(13) Uani 0.5 1 d G . P A -1
H16 H 0.945784 0.677586 0.620328 0.071 Uiso 0.5 1 calc R U P A -1
C17 C 0.9456(9) 0.6091(5) 0.7081(8) 0.0591(13) Uani 0.5 1 d G . P A -1
H17 H 0.974601 0.628148 0.757291 0.071 Uiso 0.5 1 calc R U P A -1
C18 C 0.9194(9) 0.5509(5) 0.7167(7) 0.0591(13) Uani 0.5 1 d G . P A -1
H18 H 0.930952 0.531109 0.771555 0.071 Uiso 0.5 1 calc R U P A -1
C19 C 0.8760(9) 0.5224(4) 0.6431(9) 0.0591(13) Uani 0.5 1 d G . P A -1
H19 H 0.858486 0.483507 0.648855 0.071 Uiso 0.5 1 calc R U P A -1
C10 C 0.7082(9) 0.5647(5) 0.2593(8) 0.0591(13) Uani 0.5 1 d G . P A -1
H10 H 0.671683 0.548181 0.212524 0.071 Uiso 0.5 1 calc R U P A -1
C11 C 0.7353(10) 0.6228(5) 0.2538(8) 0.0591(13) Uani 0.5 1 d G . P . .
H11 H 0.716938 0.645187 0.203272 0.071 Uiso 0.5 1 calc R U P A .
C12 C 0.7900(9) 0.6475(4) 0.3237(9) 0.0591(13) Uani 0.5 1 d G . P A -1
H12 H 0.808093 0.686357 0.319977 0.071 Uiso 0.5 1 calc R U P A -1
C13 C 0.8175(9) 0.6140(5) 0.3992(8) 0.0591(13) Uani 0.5 1 d G . P A -1
C8 C 0.7903(10) 0.5559(5) 0.4047(8) 0.0591(13) Uani 0.5 1 d G . P A -1
C9 C 0.7357(10) 0.5312(4) 0.3348(9) 0.0591(13) Uani 0.5 1 d G . P A -1
H9 H 0.717583 0.492344 0.338484 0.071 Uiso 0.5 1 calc R U P A -1
C7 C 0.8145(11) 0.5229(6) 0.500000 0.0591(13) Uani 1 2 d S T P . .
C14 C 0.8660(13) 0.6386(8) 0.4732(12) 0.0591(13) Uani 0.5 1 d . . P A -1
H14 H 0.886615 0.676927 0.467658 0.071 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 1.990(7) . ?
Au1 C1 1.990(7) 3_756 ?
Fe1 N1 1.917(5) 10_556 ?
Fe1 N1 1.917(5) 13_656 ?
Fe1 N1 1.917(5) 6_655 ?
Fe1 N1 1.917(5) . ?
Fe1 N2 2.008(7) . ?
Fe1 N2 2.008(7) 13_656 ?
C1 N1 1.145(8) . ?
N2 C6 1.326(11) . ?
N2 C2 1.352(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.395(14) . ?
C4 C3 1.388(14) . ?
C4 C5 1.387(14) . ?
C4 C7 1.508(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(13) . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C20 C7 1.270(13) . ?
C15 C16 1.3900 . ?
C15 C14 1.347(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C13 C14 1.39(2) . ?
C8 C9 1.3900 . ?
C8 C7 1.609(11) . ?
C9 H9 0.9300 . ?
C14 H14 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 176.4(3) . 3_756 ?
N1 Fe1 N1 90.0(3) 13_656 6_655 ?
N1 Fe1 N1 180.0 . 13_656 ?
N1 Fe1 N1 90.0(3) . 6_655 ?
N1 Fe1 N1 90.0(3) . 10_556 ?
N1 Fe1 N1 90.0(3) 13_656 10_556 ?
N1 Fe1 N1 180.0 10_556 6_655 ?
N1 Fe1 N2 90.1(2) . . ?
N1 Fe1 N2 89.9(2) 6_655 . ?
N1 Fe1 N2 89.9(2) 13_656 . ?
N1 Fe1 N2 90.1(2) 6_655 13_656 ?
N1 Fe1 N2 89.9(2) . 13_656 ?
N1 Fe1 N2 90.1(2) 10_556 . ?
N1 Fe1 N2 89.9(2) 10_556 13_656 ?
N1 Fe1 N2 90.1(2) 13_656 13_656 ?
N2 Fe1 N2 180.0 . 13_656 ?
N1 C1 Au1 177.1(5) . . ?
C1 N1 Fe1 179.3(5) . . ?
C6 N2 Fe1 120.7(6) . . ?
C6 N2 C2 116.6(7) . . ?
C2 N2 Fe1 122.6(6) . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C5 123.3(9) . . ?
C5 C6 H6 118.4 . . ?
C3 C4 C7 124.5(10) . . ?
C5 C4 C3 116.3(9) . . ?
C5 C4 C7 119.2(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.7 . . ?
N2 C2 C3 123.3(8) . . ?
N2 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5 120.0 . . ?
C15 C20 C19 120.0 . . ?
C7 C20 C15 124.9(10) . . ?
C7 C20 C19 115.0(10) . . ?
C20 C15 C16 120.0 . . ?
C14 C15 C20 119.3(11) . . ?
C14 C15 C16 120.7(11) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.0 . . ?
C14 C13 C12 121.2(11) . . ?
C14 C13 C8 118.7(11) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 116.3(9) . . ?
C9 C8 C7 123.3(9) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C7 C8 115.1(7) . . ?
C20 C7 C4 127.3(9) . . ?
C20 C7 C8 116.9(12) . . ?
C15 C14 C13 123.9(15) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?

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 C6 C5 180.0 . . . . ?
Fe1 N2 C2 C3 180.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C4 C3 C2 N2 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C20 119.0(14) . . . . ?
C3 C4 C7 C8 -71.2(10) . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C20 -61.0(14) . . . . ?
C5 C4 C7 C8 108.8(10) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C15 C14 C13 3(2) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C7 C4 171.7(9) . . . . ?
C15 C20 C7 C8 2.0(19) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C14 C13 -175.8(12) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C20 C15 C14 -178.7(15) . . . . ?
C19 C20 C7 C4 -11.9(18) . . . . ?
C19 C20 C7 C8 178.4(9) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 -175.2(14) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C7 -172.8(12) . . . . ?
C12 C13 C14 C15 172.1(13) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 C7 C4 -173.0(9) . . . . ?
C13 C8 C7 C20 -2.1(17) . . . . ?
C8 C13 C14 C15 -3(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C8 C7 C4 14.4(15) . . . . ?
C9 C8 C7 C20 -174.6(11) . . . . ?
C7 C4 C3 C2 180.0 . . . . ?
C7 C4 C5 C6 180.0 . . . . ?
C7 C20 C15 C16 176.2(15) . . . . ?
C7 C20 C15 C14 -2.5(16) . . . . ?
C7 C20 C19 C18 -176.6(13) . . . . ?
C7 C8 C9 C10 172.3(12) . . . . ?
C14 C15 C16 C17 178.7(15) . . . . ?
C14 C13 C8 C9 175.3(14) . . . . ?
C14 C13 C8 C7 2.5(14) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 275 electrons were 
found in a volume of 1074Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[NO2C6H5] per Asymmetric Unit 
which account for 358 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.015 0.130 1074 275 '5.6 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# 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_rt291_panagno2bz_290k
_database_code_depnum_ccdc_archive 'CCDC 2166366'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 0.9[NO2C6H5], 0.9[NO2C6H5]'
_chemical_formula_sum            'C52.80 H35 Ag2 Fe N7.80 O3.60'
_chemical_formula_weight         1107.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.7826(5)
_cell_length_b                   22.3755(6)
_cell_length_c                   15.0486(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4977.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.1720
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2221
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.839
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  83.00   1.00   30.00    --   20.57  57.00 150.00   26
  2  ω     -9.00  44.00   1.00   30.00    --   20.57  77.00-120.00   53
  3  ω     22.00  62.00   1.00   30.00    --   20.57 -99.00  30.00   40
  4  ω    -47.00  35.00   1.00   30.00    --   20.57 -57.00 -90.00   82
  5  ω    -16.00  60.00   1.00   30.00    --   20.57 -99.00 120.00   76
  6  ω    -22.00  94.00   1.00   30.00    --   20.57  19.00  90.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142324000
_diffrn_orient_matrix_UB_12      -0.0288582000
_diffrn_orient_matrix_UB_13      -0.0135962000
_diffrn_orient_matrix_UB_21      -0.0455533000
_diffrn_orient_matrix_UB_22      0.0078847000
_diffrn_orient_matrix_UB_23      0.0090223000
_diffrn_orient_matrix_UB_31      -0.0049136000
_diffrn_orient_matrix_UB_32      0.0104818000
_diffrn_orient_matrix_UB_33      -0.0442256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1758
_reflns_number_total             3480
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      0.993
_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)+(0.1153P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2352
_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(C9) = Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C10)
Uanis(C20) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
3. Others
 Fixed Sof: C14(0.5) H14(0.5) C20(0.5) C15(0.5) C16(0.5) H16(0.5) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C7(0.5) C8(0.5) C9(0.5) H9(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C5(H5), C14(H14), C16(H16), C17(H17), C18(H18),
 C19(H19), C9(H9), C10(H10), C11(H11), C12(H12)
4.b Fitted hexagon refined as free rotating group:
 C20(C15,C16,C17,C18,C19), C8(C9,C10,C11,C12,C13)
;
_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
Ag1 Ag 0.500000 0.78142(3) 0.750000 0.0688(3) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.750000 0.500000 0.0311(4) Uani 1 4 d S T P . .
N2 N 0.2787(4) 0.6522(3) 0.500000 0.0391(13) Uani 1 2 d S T P . .
N1 N 0.3510(3) 0.7654(2) 0.5992(3) 0.0497(11) Uani 1 1 d . . . . .
C2 C 0.3616(6) 0.6309(3) 0.500000 0.064(2) Uani 1 2 d S T P . .
H2 H 0.409369 0.657917 0.500000 0.077 Uiso 1 2 calc R U P . .
C1 C 0.4040(4) 0.7739(3) 0.6516(4) 0.0565(16) Uani 1 1 d . . . . .
C3 C 0.3815(6) 0.5719(4) 0.500000 0.076(3) Uani 1 2 d S T P . .
H3 H 0.441704 0.559780 0.500000 0.091 Uiso 1 2 calc R U P . .
C4 C 0.3145(6) 0.5300(3) 0.500000 0.057(2) Uani 1 2 d S T P . .
C6 C 0.2113(5) 0.6122(3) 0.500000 0.0507(19) Uani 1 2 d S T P . .
H6 H 0.151776 0.625623 0.500000 0.061 Uiso 1 2 calc R U P A .
C5 C 0.2278(5) 0.5517(4) 0.500000 0.059(2) Uani 1 2 d S T P . .
H5 H 0.179381 0.525115 0.500000 0.070 Uiso 1 2 calc R U P . .
C14 C 0.3777(10) 0.3449(6) 0.5245(12) 0.086(8) Uani 0.5 1 d . . P A -1
H14 H 0.392800 0.304584 0.527918 0.103 Uiso 0.5 1 calc R U P A -1
C20 C 0.3743(8) 0.4352(4) 0.4366(6) 0.089(2) Uani 0.5 1 d G . P A -1
C15 C 0.3973(8) 0.3751(4) 0.4435(6) 0.089(2) Uani 0.5 1 d G . P A -1
C16 C 0.4340(8) 0.3454(3) 0.3708(7) 0.089(2) Uani 0.5 1 d G . P A -1
H16 H 0.449402 0.305220 0.375369 0.107 Uiso 0.5 1 calc R U P A -1
C17 C 0.4478(7) 0.3758(4) 0.2914(6) 0.089(2) Uani 0.5 1 d G . P A -1
H17 H 0.472419 0.355885 0.242776 0.107 Uiso 0.5 1 calc R U P A -1
C18 C 0.4248(8) 0.4358(4) 0.2846(6) 0.089(2) Uani 0.5 1 d G . P A -1
H18 H 0.434074 0.456137 0.231417 0.107 Uiso 0.5 1 calc R U P A -1
C19 C 0.3881(7) 0.4655(3) 0.3572(7) 0.089(2) Uani 0.5 1 d G . P A -1
H19 H 0.372710 0.505724 0.352651 0.107 Uiso 0.5 1 calc R U P A -1
C7 C 0.3356(8) 0.4623(5) 0.515(3) 0.058(9) Uani 0.5 1 d . . P A -1
C8 C 0.3168(8) 0.4298(4) 0.5929(6) 0.099(2) Uani 0.5 1 d G . P A -1
C9 C 0.2743(8) 0.4566(3) 0.6651(7) 0.099(2) Uani 0.5 1 d G . P A -1
H9 H 0.259153 0.496899 0.662941 0.119 Uiso 0.5 1 calc R U P A -1
C10 C 0.2546(8) 0.4231(4) 0.7404(6) 0.099(2) Uani 0.5 1 d G . P A -1
H10 H 0.226133 0.440995 0.788662 0.119 Uiso 0.5 1 calc R U P A -1
C11 C 0.2773(8) 0.3629(4) 0.7435(6) 0.099(2) Uani 0.5 1 d G . P A -1
H11 H 0.264034 0.340442 0.793941 0.119 Uiso 0.5 1 calc R U P A -1
C12 C 0.3198(9) 0.3361(3) 0.6714(7) 0.099(2) Uani 0.5 1 d G . P A -1
H12 H 0.334956 0.295793 0.673500 0.119 Uiso 0.5 1 calc R U P A -1
C13 C 0.3395(9) 0.3696(4) 0.5961(6) 0.099(2) Uani 0.5 1 d G . 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
Ag1 C1 2.058(6) 3_656 ?
Ag1 C1 2.058(6) . ?
Fe1 N2 2.228(6) 13_566 ?
Fe1 N2 2.228(6) . ?
Fe1 N1 2.139(5) . ?
Fe1 N1 2.139(5) 10_556 ?
Fe1 N1 2.139(5) 13_566 ?
Fe1 N1 2.139(5) 6_565 ?
N2 C2 1.316(10) . ?
N2 C6 1.341(9) . ?
N1 C1 1.128(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(12) . ?
C4 C5 1.371(11) . ?
C4 C7 1.563(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(11) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.425(18) . ?
C14 C13 1.335(19) . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C20 C7 1.44(4) . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C7 C8 1.41(4) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 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 Ag1 C1 170.6(3) 3_656 . ?
N2 Fe1 N2 180.0 13_566 . ?
N1 Fe1 N2 88.58(16) . 13_566 ?
N1 Fe1 N2 91.42(16) 10_556 . ?
N1 Fe1 N2 91.43(16) 13_566 13_566 ?
N1 Fe1 N2 88.58(16) 6_565 . ?
N1 Fe1 N2 88.57(16) 10_556 13_566 ?
N1 Fe1 N2 88.58(16) 13_566 . ?
N1 Fe1 N2 91.42(16) . . ?
N1 Fe1 N2 91.43(16) 6_565 13_566 ?
N1 Fe1 N1 91.5(3) . 6_565 ?
N1 Fe1 N1 180.0 10_556 6_565 ?
N1 Fe1 N1 91.5(3) 13_566 10_556 ?
N1 Fe1 N1 88.5(3) . 10_556 ?
N1 Fe1 N1 180.0 . 13_566 ?
N1 Fe1 N1 88.5(3) 13_566 6_565 ?
C2 N2 Fe1 122.3(5) . . ?
C2 N2 C6 116.7(7) . . ?
C6 N2 Fe1 121.0(5) . . ?
C1 N1 Fe1 179.5(5) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 123.9(8) . . ?
C3 C2 H2 118.0 . . ?
N1 C1 Ag1 174.9(5) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 115.9(8) . . ?
C3 C4 C7 121.4(8) . . ?
C5 C4 C7 121.9(8) . . ?
N2 C6 H6 119.1 . . ?
N2 C6 C5 121.8(7) . . ?
C5 C6 H6 119.1 . . ?
C4 C5 C6 120.9(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C15 C14 H14 117.3 . . ?
C13 C14 H14 117.3 . . ?
C13 C14 C15 125.4(11) . . ?
C15 C20 C19 120.0 . . ?
C15 C20 C7 116.4(11) . . ?
C19 C20 C7 123.6(11) . . ?
C20 C15 C14 118.2(9) . . ?
C16 C15 C14 121.7(9) . . ?
C16 C15 C20 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C7 C4 112(2) . . ?
C8 C7 C4 125(2) . . ?
C8 C7 C20 122.7(9) . . ?
C9 C8 C7 121.2(11) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 118.8(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C8 118.4(9) . . ?
C14 C13 C12 121.5(9) . . ?
C12 C13 C8 120.0 . . ?

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 180.0 . . . . ?
Fe1 N2 C6 C5 180.0 . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -170.3(18) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C20 -76(2) . . . . ?
C3 C4 C7 C8 106.3(11) . . . . ?
C4 C7 C8 C9 2(2) . . . . ?
C4 C7 C8 C13 179.9(11) . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C5 C4 C7 C20 114.3(8) . . . . ?
C5 C4 C7 C8 -63(2) . . . . ?
C14 C15 C16 C17 176.7(13) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C7 C8 C9 -175.9(12) . . . . ?
C20 C7 C8 C13 2(2) . . . . ?
C15 C14 C13 C8 0(2) . . . . ?
C15 C14 C13 C12 177.5(11) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C7 C4 178.8(8) . . . . ?
C15 C20 C7 C8 -3(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C19 C20 C15 C14 -176.8(12) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C20 C7 C4 -2.0(18) . . . . ?
C19 C20 C7 C8 175.8(12) . . . . ?
C7 C4 C5 C6 170.3(18) . . . . ?
C7 C20 C15 C14 2.5(13) . . . . ?
C7 C20 C15 C16 179.3(13) . . . . ?
C7 C20 C19 C18 -179.2(14) . . . . ?
C7 C8 C9 C10 178.3(14) . . . . ?
C7 C8 C13 C14 -0.5(15) . . . . ?
C7 C8 C13 C12 -178.4(13) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C14 177.9(13) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 -177.9(13) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C14 C15 C20 -1(2) . . . . ?
C13 C14 C15 C16 -177.5(11) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?

_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 0.411 0.219 -0.050 1347.2 367.3 '6.4 NO2C6H5'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 454 electrons were 
found in a volume of 1275Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[NO2C6H5], 0.9[NO2C6H5] per Asymmetric Unit 
which account for 461 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.014 639 227 '3.6 NO2C6H5'
2 0.500 1.000 -0.014 636 227 '3.6 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_rt632_panauclbz_260k_2
_database_code_depnum_ccdc_archive 'CCDC 2166374'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_rt632_panauclbz_260k_2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
_vrf_PLAT973_rt632_panauclbz_260k_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.52 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2(C6 H5 Cl)'
_chemical_formula_sum            'C54 H36 Au2 Cl2 Fe N6'
_chemical_formula_weight         1289.57
_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'
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'
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                   13.4930(5)
_cell_length_b                   13.6762(4)
_cell_length_c                   15.6627(5)
_cell_angle_alpha                86.165(2)
_cell_angle_beta                 65.442(3)
_cell_angle_gamma                86.215(2)
_cell_volume                     2620.62(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11050
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      25.4080
_cell_measurement_theta_min      2.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.052
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -39.00   1.00    5.00    --  -15.98-178.00 -30.00   55
  2  ω    -52.00  39.00   1.00    5.00    --   16.99 -57.00 -90.00   91
  3  ω    -15.00  42.00   1.00    5.00    --   16.99  77.00  30.00   57
  4  ω    -15.00  42.00   1.00    5.00    --   16.99  77.00-120.00   57
  5  ω     -5.00  86.00   1.00    5.00    --   16.99  57.00-180.00   91
  6  ω    -52.00  39.00   1.00    5.00    --   16.99 -57.00  30.00   91
  7  ω    -94.00 -39.00   1.00    5.00    --  -15.98-178.00  60.00   55
  8  ω    -48.00  42.00   1.00    5.00    --  -15.98  77.00 150.00   90
  9  ω    -15.00  42.00   1.00    5.00    --   16.99  77.00 -30.00   57
 10  ω     -5.00  66.00   1.00    5.00    --   16.99  57.00 -60.00   71
 11  ω     -5.00  86.00   1.00    5.00    --   16.99  57.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0572823000
_diffrn_orient_matrix_UB_12      -0.0013901000
_diffrn_orient_matrix_UB_13      0.0260891000
_diffrn_orient_matrix_UB_21      0.0072786000
_diffrn_orient_matrix_UB_22      -0.0035018000
_diffrn_orient_matrix_UB_23      0.0424447000
_diffrn_orient_matrix_UB_31      -0.0034753000
_diffrn_orient_matrix_UB_32      0.0518957000
_diffrn_orient_matrix_UB_33      0.0013771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7873
_reflns_number_total             10916
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+8.5045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl4(0.5) C66(0.5) H66(0.5) C65(0.5) H65(0.5) C64(0.5) H64(0.5)
 C63(0.5) H63(0.5) C62(0.5) H62(0.5) C61(0.5) Cl2(0.5) C52(0.5) H52(0.5)
 C51(0.5) H51(0.5) C50(0.5) H50(0.5) C49(0.5) C54(0.5) H54(0.5) C53(0.5)
 H53(0.5) Cl3(0.5) C55(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5) C58(0.5)
 H58(0.5) C57(0.5) H57(0.5) C56(0.5) H56(0.5) C47(0.5) H47(0.5) C46(0.5)
 H46(0.5) C45(0.5) H45(0.5) C44(0.5) H44(0.5) C43(0.5) C48(0.5) H48(0.5)
 Cl1(0.5)
 Fixed X: Cl1(0.73218)
 Fixed Y: Cl1(0.13283)
 Fixed Z: Cl1(-0.04864)
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C28(H28), C9(H9), C25(H25), C34(H34), C41(H41), C27(H27), C6(H6),
 C21(H21), C17(H17), C22(H22), C38(H38), C20(H20), C39(H39), C8(H8), C12(H12),
 C36(H36), C13(H13), C33(H33), C40(H40), C32(H32), C31(H31), C15(H15), C19(H19),
  C14(H14), C5(H5), C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C52(H52),
 C51(H51), C50(H50), C54(H54), C53(H53), C60(H60), C59(H59), C58(H58), C57(H57),
  C56(H56), C47(H47), C46(H46), C45(H45), C44(H44), C48(H48)
3.b Fitted hexagon refined as free rotating group:
 C66(C65,C64,C63,C62,C61), C52(C51,C50,C49,C54,C53), C55(C60,C59,C58,C57,C56),
 C47(C46,C45,C44,C43,C48)
;
_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
Au2 Au -0.24219(2) 0.26271(2) 0.73865(2) 0.03963(11) Uani 1 1 d . . . . .
Au1 Au 0.23059(3) 0.23547(2) 0.21699(2) 0.04079(11) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.000000 0.0223(3) Uani 1 2 d S . P . .
Fe2 Fe 0.000000 0.000000 0.500000 0.0217(3) Uani 1 2 d S . P . .
N6 N 0.1283(5) 0.0257(4) 0.5482(4) 0.0293(13) Uani 1 1 d . . . . .
N2 N 0.3948(5) 0.6001(4) 0.1039(5) 0.0365(15) Uani 1 1 d . . . . .
N1 N 0.3983(5) 0.3809(5) 0.0764(4) 0.0367(15) Uani 1 1 d . . . . .
N3 N 0.0767(5) 0.0974(4) 0.3782(4) 0.0342(15) Uani 1 1 d . . . . .
N5 N 0.6007(5) 0.4770(4) 0.0804(4) 0.0308(14) Uani 1 1 d . . . . .
C24 C 0.2335(6) 0.0334(5) 0.4895(5) 0.0333(17) Uani 1 1 d . . . . .
H24 H 0.253789 0.021211 0.426573 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3384(6) 0.6482(5) 0.1622(6) 0.0349(18) Uani 1 1 d . . . . .
N4 N -0.0981(5) 0.1177(4) 0.5856(4) 0.0344(15) Uani 1 1 d . . . . .
C4 C -0.1489(6) 0.1706(5) 0.6412(5) 0.0337(18) Uani 1 1 d . . . . .
C1 C 0.3355(6) 0.3273(6) 0.1237(6) 0.0372(18) Uani 1 1 d . . . . .
C28 C 0.1025(6) 0.0399(7) 0.6383(6) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.030513 0.032801 0.681177 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6427(6) 0.3870(6) 0.0931(5) 0.0354(18) Uani 1 1 d . . . . .
H9 H 0.624560 0.332844 0.070545 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1299(6) 0.1457(6) 0.3173(6) 0.0381(18) Uani 1 1 d . . . . .
C29 C 0.3686(6) 0.1031(6) 0.6436(6) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.3131(6) 0.0582(6) 0.5158(6) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.384831 0.063182 0.471693 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5040(8) 0.3306(8) 0.6537(7) 0.063(3) Uani 1 1 d . . . . .
H34 H 0.555969 0.349265 0.673381 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2853(6) 0.0757(6) 0.6092(6) 0.0370(18) Uani 1 1 d . . . . .
C10 C 0.8162(6) 0.4363(6) 0.2226(6) 0.042(2) Uani 1 1 d . . . . .
C41 C 0.3940(7) -0.0693(7) 0.6905(6) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.344758 -0.089400 0.668479 0.061 Uiso 1 1 calc R U . . .
C37 C 0.4969(6) 0.0604(7) 0.7147(6) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.7890(7) 0.3717(6) 0.3016(6) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.1768(7) 0.0646(7) 0.6711(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.154708 0.073995 0.734741 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6968(6) 0.5426(6) 0.1618(6) 0.0399(19) Uani 1 1 d . . . . .
H6 H 0.713143 0.597572 0.184542 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7402(6) 0.4513(6) 0.1745(6) 0.0375(18) Uani 1 1 d . . . . .
C21 C 0.6630(8) 0.2652(7) 0.4231(6) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.593949 0.239986 0.453213 0.066 Uiso 1 1 calc R U . . .
C42 C 0.4186(6) 0.0318(6) 0.6830(6) 0.0401(19) Uani 1 1 d . . . . .
C17 C 0.9656(8) 0.3955(8) 0.3022(8) 0.067(3) Uani 1 1 d . . . . .
H17 H 1.017047 0.378887 0.326481 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6861(7) 0.3278(6) 0.3461(6) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.633643 0.341900 0.322501 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8678(8) 0.3495(7) 0.3413(7) 0.054(2) Uani 1 1 d . . . . .
C35 C 0.4757(7) 0.2306(7) 0.6663(6) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.5457(8) -0.0138(9) 0.7549(7) 0.065(3) Uani 1 1 d . . . . .
H38 H 0.597056 0.003501 0.775868 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7441(9) 0.2385(7) 0.4573(7) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.729891 0.192247 0.506798 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9916(8) 0.4656(8) 0.2282(7) 0.062(3) Uani 1 1 d . . . . .
C11 C 0.9163(7) 0.4846(7) 0.1861(6) 0.049(2) Uani 1 1 d . . . . .
C39 C 0.5193(8) -0.1079(8) 0.7633(8) 0.066(3) Uani 1 1 d . . . . .
H39 H 0.551259 -0.154616 0.790986 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7120(6) 0.3732(6) 0.1387(6) 0.0398(19) Uani 1 1 d . . . . .
H8 H 0.739764 0.310501 0.145213 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9489(8) 0.5522(8) 0.1076(7) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.903963 0.564573 0.076066 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5231(7) 0.1573(7) 0.7063(6) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.573809 0.174794 0.727911 0.062 Uiso 1 1 calc R U . . .
Cl4 Cl 0.2045(8) 0.1768(7) -0.1204(7) 0.136(3) Uiso 0.5 1 d . . P . .
C30 C 0.3943(7) 0.2044(6) 0.6351(6) 0.044(2) Uani 1 1 d . . . . .
C13 C 1.0436(8) 0.5991(9) 0.0773(8) 0.081(4) Uani 1 1 d . . . . .
H13 H 1.060693 0.645262 0.027447 0.097 Uiso 1 1 calc R U . . .
C33 C 0.4574(9) 0.3992(8) 0.6140(8) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.478827 0.463647 0.605514 0.084 Uiso 1 1 calc R U . . .
C40 C 0.4439(8) -0.1362(8) 0.7306(7) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.427300 -0.201916 0.736183 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3771(9) 0.3737(7) 0.5855(7) 0.066(3) Uani 1 1 d . . . . .
H32 H 0.345257 0.421493 0.558708 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3455(8) 0.2794(7) 0.5968(7) 0.057(3) Uani 1 1 d . . . . .
H31 H 0.290866 0.264056 0.579044 0.068 Uiso 1 1 calc R U . . .
C15 C 1.0917(8) 0.5140(10) 0.1938(8) 0.083(4) Uani 1 1 d . . . . .
H15 H 1.140028 0.500804 0.221929 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8411(9) 0.2802(8) 0.4180(8) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.892725 0.263063 0.441960 0.085 Uiso 1 1 calc R U . . .
C14 C 1.1165(9) 0.5792(11) 0.1202(9) 0.096(4) Uani 1 1 d . . . . .
H14 H 1.181846 0.611150 0.097666 0.115 Uiso 1 1 calc R U . . .
C5 C 0.6288(6) 0.5521(5) 0.1150(5) 0.0347(18) Uani 1 1 d . . . . .
H5 H 0.601054 0.614454 0.107316 0.042 Uiso 1 1 calc R U . . .
C66 C -0.0098(13) 0.1330(11) -0.0170(9) 0.100(8) Uiso 0.5 1 d G . P . .
H66 H -0.013081 0.110338 -0.070353 0.120 Uiso 0.5 1 calc R U P . .
C65 C -0.0979(10) 0.1227(10) 0.0697(11) 0.094(8) Uiso 0.5 1 d G . P . .
H65 H -0.160202 0.093256 0.074346 0.112 Uiso 0.5 1 calc R U P . .
C64 C -0.0929(10) 0.1566(10) 0.1495(8) 0.063(5) Uiso 0.5 1 d G . P . .
H64 H -0.151907 0.149741 0.207538 0.075 Uiso 0.5 1 calc R U P . .
C63 C 0.0002(12) 0.2007(10) 0.1426(8) 0.089(7) Uiso 0.5 1 d G . P . .
H63 H 0.003507 0.223308 0.196032 0.107 Uiso 0.5 1 calc R U P . .
C62 C 0.0883(9) 0.2109(10) 0.0559(10) 0.065(5) Uiso 0.5 1 d G . P . .
H62 H 0.150629 0.240391 0.051334 0.078 Uiso 0.5 1 calc R U P . .
C61 C 0.0834(11) 0.1771(11) -0.0239(8) 0.075(6) Uiso 0.5 1 d G . P . .
Cl2 Cl 0.4157(4) 0.4059(4) 0.3036(4) 0.0642(13) Uiso 0.5 1 d . . P A -2
C52 C 0.0687(8) 0.3879(10) 0.5232(9) 0.075(6) Uiso 0.5 1 d G . P A -2
H52 H -0.002674 0.383878 0.568238 0.090 Uiso 0.5 1 calc R U P A -2
C51 C 0.1307(10) 0.3028(8) 0.4880(9) 0.059(5) Uiso 0.5 1 d G . P A -2
H51 H 0.100850 0.241849 0.509555 0.071 Uiso 0.5 1 calc R U P A -2
C50 C 0.2374(9) 0.3088(6) 0.4207(9) 0.034(4) Uiso 0.5 1 d G . P A -2
H50 H 0.278855 0.251899 0.397199 0.041 Uiso 0.5 1 calc R U P A -2
C49 C 0.2820(8) 0.3999(8) 0.3886(8) 0.039(4) Uiso 0.5 1 d G . P A -2
C54 C 0.2200(11) 0.4850(6) 0.4237(11) 0.075(6) Uiso 0.5 1 d G . P A -2
H54 H 0.249813 0.546008 0.402206 0.090 Uiso 0.5 1 calc R U P A -2
C53 C 0.1133(11) 0.4790(8) 0.4910(11) 0.088(7) Uiso 0.5 1 d G . P A -2
H53 H 0.071808 0.535960 0.514562 0.106 Uiso 0.5 1 calc R U P A -2
Cl3 Cl 0.0794(11) 0.3024(9) 0.5572(9) 0.188(5) Uiso 0.5 1 d . . P B -1
C55 C 0.1856(15) 0.3612(14) 0.4699(13) 0.104(9) Uiso 0.5 1 d G . P B -1
C60 C 0.2719(18) 0.3078(10) 0.4047(15) 0.097(10) Uiso 0.5 1 d G . P B -1
H60 H 0.272813 0.239580 0.408491 0.116 Uiso 0.5 1 calc R U P B -1
C59 C 0.3569(15) 0.3563(14) 0.3337(13) 0.135(12) Uiso 0.5 1 d G . P B -1
H59 H 0.414618 0.320543 0.290068 0.162 Uiso 0.5 1 calc R U P B -1
C58 C 0.3555(14) 0.4582(14) 0.3280(12) 0.080(7) Uiso 0.5 1 d G . P B -1
H58 H 0.412376 0.490633 0.280541 0.096 Uiso 0.5 1 calc R U P B -1
C57 C 0.2692(17) 0.5116(10) 0.3933(15) 0.119(10) Uiso 0.5 1 d G . P B -1
H57 H 0.268329 0.579762 0.389437 0.143 Uiso 0.5 1 calc R U P B -1
C56 C 0.1843(15) 0.4631(14) 0.4642(14) 0.120(11) Uiso 0.5 1 d G . P B -1
H56 H 0.126523 0.498802 0.507861 0.144 Uiso 0.5 1 calc R U P B -1
C47 C 0.4454(13) 0.0637(17) 0.0007(19) 0.14(3) Uiso 0.5 1 d G . P C -3
H47 H 0.376420 0.091007 0.011735 0.171 Uiso 0.5 1 calc R U P C -3
C46 C 0.4601(19) -0.0371(16) 0.012(2) 0.144(13) Uiso 0.5 1 d G . P C -3
H46 H 0.400975 -0.077161 0.031263 0.172 Uiso 0.5 1 calc R U P C -3
C45 C 0.563(2) -0.0779(12) -0.004(2) 0.16(3) Uiso 0.5 1 d G . P C -3
H45 H 0.573077 -0.145317 0.003692 0.190 Uiso 0.5 1 calc R U P C -3
C44 C 0.6516(16) -0.0180(17) -0.0324(17) 0.180(17) Uiso 0.5 1 d G . P C -3
H44 H 0.720627 -0.045306 -0.043407 0.216 Uiso 0.5 1 calc R U P C -3
C43 C 0.6369(14) 0.0828(16) -0.0441(13) 0.112(10) Uiso 0.5 1 d G . P C -3
C48 C 0.5338(17) 0.1236(11) -0.0275(13) 0.079(7) Uiso 0.5 1 d G . P C -3
H48 H 0.523972 0.191020 -0.035364 0.094 Uiso 0.5 1 calc R U P C -3
Cl1 Cl 0.732180 0.132830 -0.048639 0.68(3) Uiso 0.5 1 d . . P C -3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 C2 1.987(7) 2_566 ?
Au2 C4 1.987(7) . ?
Au1 C1 1.996(7) . ?
Au1 C3 2.003(8) . ?
Fe1 N2 2.158(6) 2_665 ?
Fe1 N2 2.158(6) . ?
Fe1 N1 2.154(6) 2_665 ?
Fe1 N1 2.154(6) . ?
Fe1 N5 2.201(6) . ?
Fe1 N5 2.201(6) 2_665 ?
Fe2 N6 2.212(6) 2_556 ?
Fe2 N6 2.212(6) . ?
Fe2 N3 2.165(6) . ?
Fe2 N3 2.165(6) 2_556 ?
Fe2 N4 2.162(6) 2_556 ?
Fe2 N4 2.162(6) . ?
N6 C24 1.339(9) . ?
N6 C28 1.330(9) . ?
N2 C2 1.133(9) . ?
N1 C1 1.137(9) . ?
N3 C3 1.127(9) . ?
N5 C9 1.358(9) . ?
N5 C5 1.338(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(10) . ?
N4 C4 1.129(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(11) . ?
C29 C26 1.509(10) . ?
C29 C42 1.402(11) . ?
C29 C30 1.435(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.423(13) . ?
C34 C33 1.354(14) . ?
C26 C27 1.390(11) . ?
C10 C23 1.401(11) . ?
C10 C7 1.503(11) . ?
C10 C11 1.418(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.428(12) . ?
C41 C40 1.371(12) . ?
C37 C42 1.426(11) . ?
C37 C38 1.424(13) . ?
C37 C36 1.379(12) . ?
C23 C22 1.423(12) . ?
C23 C18 1.446(12) . ?
C27 H27 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.381(11) . ?
C6 C5 1.387(10) . ?
C7 C8 1.381(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(12) . ?
C21 C20 1.425(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(13) . ?
C17 C16 1.393(14) . ?
C22 H22 0.9300 . ?
C18 C19 1.416(13) . ?
C35 C36 1.404(13) . ?
C35 C30 1.447(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.342(14) . ?
C20 H20 0.9300 . ?
C20 C19 1.342(14) . ?
C16 C11 1.426(12) . ?
C16 C15 1.422(13) . ?
C11 C12 1.418(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(14) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.354(12) . ?
C36 H36 0.9300 . ?
Cl4 C61 1.704(14) . ?
C30 C31 1.415(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.402(14) . ?
C40 H40 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.362(12) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.348(16) . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C61 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
Cl2 C49 1.744(11) . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C52 C53 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
Cl3 C55 1.716(18) . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C47 C48 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C43 Cl1 1.469(15) . ?
C48 H48 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
C2 Au2 C4 178.4(3) 2_566 . ?
C1 Au1 C3 175.8(3) . . ?
N2 Fe1 N2 180.0 . 2_665 ?
N2 Fe1 N5 91.2(2) 2_665 . ?
N2 Fe1 N5 91.2(2) . 2_665 ?
N2 Fe1 N5 88.8(2) . . ?
N2 Fe1 N5 88.8(2) 2_665 2_665 ?
N1 Fe1 N2 90.1(2) . . ?
N1 Fe1 N2 89.9(2) . 2_665 ?
N1 Fe1 N2 90.1(2) 2_665 2_665 ?
N1 Fe1 N2 89.9(2) 2_665 . ?
N1 Fe1 N1 180.0 . 2_665 ?
N1 Fe1 N5 88.0(2) . 2_665 ?
N1 Fe1 N5 92.0(2) 2_665 2_665 ?
N1 Fe1 N5 92.0(2) . . ?
N1 Fe1 N5 88.0(2) 2_665 . ?
N5 Fe1 N5 180.0(2) 2_665 . ?
N6 Fe2 N6 180.0(2) . 2_556 ?
N3 Fe2 N6 90.4(2) 2_556 2_556 ?
N3 Fe2 N6 89.6(2) . 2_556 ?
N3 Fe2 N6 89.6(2) 2_556 . ?
N3 Fe2 N6 90.4(2) . . ?
N3 Fe2 N3 180.0 . 2_556 ?
N4 Fe2 N6 91.3(2) . 2_556 ?
N4 Fe2 N6 91.3(2) 2_556 . ?
N4 Fe2 N6 88.7(2) . . ?
N4 Fe2 N6 88.7(2) 2_556 2_556 ?
N4 Fe2 N3 93.1(2) . . ?
N4 Fe2 N3 86.9(2) . 2_556 ?
N4 Fe2 N3 86.9(2) 2_556 . ?
N4 Fe2 N3 93.1(2) 2_556 2_556 ?
N4 Fe2 N4 180.0 . 2_556 ?
C24 N6 Fe2 122.9(5) . . ?
C28 N6 Fe2 120.5(5) . . ?
C28 N6 C24 116.5(6) . . ?
C2 N2 Fe1 175.9(7) . . ?
C1 N1 Fe1 170.9(7) . . ?
C3 N3 Fe2 169.9(6) . . ?
C9 N5 Fe1 122.1(5) . . ?
C5 N5 Fe1 121.5(5) . . ?
C5 N5 C9 116.3(6) . . ?
N6 C24 H24 117.8 . . ?
N6 C24 C25 124.3(7) . . ?
C25 C24 H24 117.8 . . ?
N2 C2 Au2 177.7(7) . 2_566 ?
C4 N4 Fe2 169.7(6) . . ?
N4 C4 Au2 178.4(7) . . ?
N1 C1 Au1 174.1(7) . . ?
N6 C28 H28 118.4 . . ?
N6 C28 C27 123.2(7) . . ?
C27 C28 H28 118.4 . . ?
N5 C9 H9 118.9 . . ?
N5 C9 C8 122.2(7) . . ?
C8 C9 H9 118.9 . . ?
N3 C3 Au1 174.6(7) . . ?
C42 C29 C26 121.0(7) . . ?
C42 C29 C30 121.2(7) . . ?
C30 C29 C26 117.9(8) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(9) . . ?
C25 C26 C29 122.0(7) . . ?
C25 C26 C27 116.9(7) . . ?
C27 C26 C29 121.1(7) . . ?
C23 C10 C7 119.4(7) . . ?
C23 C10 C11 120.6(7) . . ?
C11 C10 C7 120.0(7) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(8) . . ?
C38 C37 C42 118.1(8) . . ?
C36 C37 C42 120.0(8) . . ?
C36 C37 C38 121.9(8) . . ?
C10 C23 C22 123.1(8) . . ?
C10 C23 C18 119.0(8) . . ?
C22 C23 C18 117.9(8) . . ?
C28 C27 C26 120.1(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.9(7) . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C10 122.5(7) . . ?
C6 C7 C8 116.5(7) . . ?
C8 C7 C10 120.9(7) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.3(9) . . ?
C20 C21 H21 119.8 . . ?
C29 C42 C41 121.3(7) . . ?
C29 C42 C37 119.5(8) . . ?
C37 C42 C41 119.2(8) . . ?
C18 C17 H17 118.3 . . ?
C18 C17 C16 123.5(9) . . ?
C16 C17 H17 118.3 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.1(9) . . ?
C21 C22 H22 119.4 . . ?
C17 C18 C23 118.8(9) . . ?
C17 C18 C19 123.0(9) . . ?
C19 C18 C23 118.2(9) . . ?
C34 C35 C30 117.5(9) . . ?
C36 C35 C34 123.3(8) . . ?
C36 C35 C30 119.2(8) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(9) . . ?
C39 C38 H38 119.2 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(10) . . ?
C19 C20 H20 120.1 . . ?
C17 C16 C11 117.9(9) . . ?
C17 C16 C15 121.0(9) . . ?
C15 C16 C11 121.1(9) . . ?
C10 C11 C16 120.0(8) . . ?
C10 C11 C12 124.0(8) . . ?
C12 C11 C16 116.0(8) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(10) . . ?
C40 C39 H39 119.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(10) . . ?
C13 C12 H12 119.1 . . ?
C37 C36 C35 122.2(8) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C29 C30 C35 118.0(8) . . ?
C31 C30 C29 123.5(8) . . ?
C31 C30 C35 118.5(8) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(11) . . ?
C14 C13 H13 119.5 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(10) . . ?
C32 C33 H33 119.8 . . ?
C41 C40 C39 121.4(10) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(10) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(9) . . ?
C32 C31 H31 119.4 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(10) . . ?
C14 C15 H15 120.1 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.3(10) . . ?
C20 C19 H19 118.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
N5 C5 C6 124.0(7) . . ?
N5 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C61 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C66 C61 Cl4 124.9(10) . . ?
C62 C61 Cl4 114.2(10) . . ?
C62 C61 C66 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 Cl2 119.3(7) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 Cl2 120.7(7) . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C60 C55 Cl3 120.6(14) . . ?
C60 C55 C56 120.0 . . ?
C56 C55 Cl3 119.4(14) . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 Cl1 110.1(16) . . ?
C48 C43 C44 120.0 . . ?
C48 C43 Cl1 127.8(16) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 H48 120.0 . . ?

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 N5 C9 C8 175.8(6) . . . . ?
Fe1 N5 C5 C6 -176.4(6) . . . . ?
Fe2 N6 C24 C25 173.7(6) . . . . ?
Fe2 N6 C28 C27 -174.1(7) . . . . ?
N6 C24 C25 C26 0.7(12) . . . . ?
N6 C28 C27 C26 -0.2(15) . . . . ?
N5 C9 C8 C7 0.8(12) . . . . ?
C24 N6 C28 C27 2.2(13) . . . . ?
C24 C25 C26 C29 179.9(8) . . . . ?
C24 C25 C26 C27 1.3(12) . . . . ?
C28 N6 C24 C25 -2.5(11) . . . . ?
C9 N5 C5 C6 0.1(11) . . . . ?
C29 C26 C27 C28 179.8(8) . . . . ?
C29 C30 C31 C32 -176.3(9) . . . . ?
C25 C26 C27 C28 -1.6(13) . . . . ?
C34 C35 C36 C37 -177.7(8) . . . . ?
C34 C35 C30 C29 177.3(8) . . . . ?
C34 C35 C30 C31 -1.8(12) . . . . ?
C34 C33 C32 C31 -0.5(16) . . . . ?
C26 C29 C42 C41 1.1(12) . . . . ?
C26 C29 C42 C37 -180.0(7) . . . . ?
C26 C29 C30 C35 -178.8(7) . . . . ?
C26 C29 C30 C31 0.2(12) . . . . ?
C10 C23 C22 C21 -179.9(8) . . . . ?
C10 C23 C18 C17 2.4(13) . . . . ?
C10 C23 C18 C19 -176.8(9) . . . . ?
C10 C7 C8 C9 -179.2(7) . . . . ?
C10 C11 C12 C13 177.6(10) . . . . ?
C37 C38 C39 C40 1.3(16) . . . . ?
C23 C10 C7 C6 123.0(9) . . . . ?
C23 C10 C7 C8 -58.3(11) . . . . ?
C23 C10 C11 C16 1.7(14) . . . . ?
C23 C10 C11 C12 -178.9(9) . . . . ?
C23 C18 C19 C20 -3.2(16) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C7 C10 C23 C22 -7.9(13) . . . . ?
C7 C10 C23 C18 173.3(8) . . . . ?
C7 C10 C11 C16 -176.0(8) . . . . ?
C7 C10 C11 C12 3.4(14) . . . . ?
C7 C6 C5 N5 0.3(12) . . . . ?
C21 C20 C19 C18 -1.3(16) . . . . ?
C42 C29 C26 C25 -96.1(10) . . . . ?
C42 C29 C26 C27 82.4(11) . . . . ?
C42 C29 C30 C35 1.6(12) . . . . ?
C42 C29 C30 C31 -179.4(8) . . . . ?
C42 C41 C40 C39 -0.8(15) . . . . ?
C42 C37 C38 C39 -0.2(14) . . . . ?
C42 C37 C36 C35 -0.6(13) . . . . ?
C17 C18 C19 C20 177.7(10) . . . . ?
C17 C16 C11 C10 3.0(15) . . . . ?
C17 C16 C11 C12 -176.5(10) . . . . ?
C17 C16 C15 C14 177.9(12) . . . . ?
C22 C23 C18 C17 -176.5(9) . . . . ?
C22 C23 C18 C19 4.4(13) . . . . ?
C22 C21 C20 C19 4.7(15) . . . . ?
C18 C23 C22 C21 -1.1(13) . . . . ?
C18 C17 C16 C11 -5.2(16) . . . . ?
C18 C17 C16 C15 176.9(11) . . . . ?
C35 C34 C33 C32 1.4(16) . . . . ?
C35 C30 C31 C32 2.7(14) . . . . ?
C38 C37 C42 C29 179.6(8) . . . . ?
C38 C37 C42 C41 -1.4(12) . . . . ?
C38 C37 C36 C35 179.6(8) . . . . ?
C38 C39 C40 C41 -0.9(16) . . . . ?
C20 C21 C22 C23 -3.4(14) . . . . ?
C16 C17 C18 C23 2.6(16) . . . . ?
C16 C17 C18 C19 -178.4(10) . . . . ?
C16 C11 C12 C13 -2.9(16) . . . . ?
C16 C15 C14 C13 0(2) . . . . ?
C11 C10 C23 C22 174.4(8) . . . . ?
C11 C10 C23 C18 -4.4(13) . . . . ?
C11 C10 C7 C6 -59.2(12) . . . . ?
C11 C10 C7 C8 119.4(9) . . . . ?
C11 C16 C15 C14 0.1(19) . . . . ?
C11 C12 C13 C14 3.0(19) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C36 C37 C42 C29 -0.2(12) . . . . ?
C36 C37 C42 C41 178.8(8) . . . . ?
C36 C37 C38 C39 179.6(9) . . . . ?
C36 C35 C30 C29 -2.3(12) . . . . ?
C36 C35 C30 C31 178.6(8) . . . . ?
C30 C29 C26 C25 84.3(10) . . . . ?
C30 C29 C26 C27 -97.2(10) . . . . ?
C30 C29 C42 C41 -179.3(8) . . . . ?
C30 C29 C42 C37 -0.4(12) . . . . ?
C30 C35 C36 C37 1.8(13) . . . . ?
C33 C34 C35 C36 179.3(9) . . . . ?
C33 C34 C35 C30 -0.2(14) . . . . ?
C33 C32 C31 C30 -1.6(15) . . . . ?
C40 C41 C42 C29 -179.2(8) . . . . ?
C40 C41 C42 C37 1.9(13) . . . . ?
C15 C16 C11 C10 -179.1(10) . . . . ?
C15 C16 C11 C12 1.4(15) . . . . ?
C5 N5 C9 C8 -0.6(11) . . . . ?
C5 C6 C7 C10 178.7(7) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C66 C61 Cl4 168.8(12) . . . . ?
C65 C66 C61 C62 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 Cl4 -170.0(11) . . . . ?
C63 C62 C61 C66 0.0 . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
Cl2 C49 C54 C53 179.6(10) . . . . ?
C52 C51 C50 C49 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C50 C49 Cl2 -179.6(10) . . . . ?
C51 C50 C49 C54 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
Cl3 C55 C60 C59 179.3(16) . . . . ?
Cl3 C55 C56 C57 -179.3(15) . . . . ?
C55 C60 C59 C58 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C45 C44 C43 Cl1 164.7(15) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
Cl1 C43 C48 C47 -161.8(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.533
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_rt632_panauclbz_110k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166376'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_rt632_panauclbz_110k_auto 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       10.6 Note
RESPONSE: This alert arises from the strong disorder of the chlorobenzene guests in the pores
;
_vrf_PLAT973_rt632_panauclbz_110k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       2.89 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT973_rt632_panauclbz_110k_auto_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.71 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT973_rt632_panauclbz_110k_auto_3 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au3       2.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT110_rt632_panauclbz_110k_auto 
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE:  Although the quality of the structure data is lower at this temperature likely due to the loss of crystallinity upon SCO, the lattice and space group has been checked and the model fits well with the data. Moreover, the structural data is consistent with the thermal magnetic measurements (see text).
;
_vrf_PLAT112_rt632_panauclbz_110k_auto 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit
RESPONSE:  Although the quality of the structure data is lower at this temperature likely due to the loss of crystallinity upon SCO, the lattice and space group has been checked and the model fits well with the data. Moreover, the structural data is consistent with the thermal magnetic measurements (see text).
;
_vrf_PLAT113_rt632_panauclbz_110k_auto 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT250_rt632_panauclbz_110k_auto_2 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.5 Note
RESPONSE: This alert arises from the strong disorder of the chlorobenzene guests in the pores
;
_vrf_PLAT910_rt632_panauclbz_110k_auto 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
_vrf_PLAT971_rt632_panauclbz_110k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.21Ang From Au4             2.54 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT971_rt632_panauclbz_110k_auto_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.59Ang From Cl5             2.53 eA-3
RESPONSE: This alert arises from the strong disorder of the chlorobenzene guests in the pores
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2(C6 H5 Cl)'
_chemical_formula_sum            'C54 H36 Au2 Cl2 Fe N6'
_chemical_formula_weight         1289.57
_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'
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'
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                   15.3053(6)
_cell_length_b                   18.2506(6)
_cell_length_c                   19.4681(7)
_cell_angle_alpha                90.757(3)
_cell_angle_beta                 106.614(3)
_cell_angle_gamma                108.244(3)
_cell_volume                     4917.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6886
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      25.6640
_cell_measurement_theta_min      3.0700
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    6.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35909
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -63.00   1.00    5.00    --  -15.35-178.00 -60.00   30
  2  ω    -46.00 -20.00   1.00    5.00    --  -15.35 -57.00 -90.00   26
  3  ω    -53.00  38.00   1.00    5.00    --   16.37 -57.00-120.00   91
  4  ω     -6.00  20.00   1.00    5.00    --   16.37  77.00   0.00   26
  5  ω    -10.00  29.00   1.00    5.00    --   16.37  77.00-120.00   39
  6  ω     -5.00  85.00   1.00    5.00    --   16.37  57.00 150.00   90
  7  ω    -53.00  38.00   1.00    5.00    --   16.37 -57.00   0.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261714000
_diffrn_orient_matrix_UB_12      -0.0157889000
_diffrn_orient_matrix_UB_13      -0.0172617000
_diffrn_orient_matrix_UB_21      0.0440245000
_diffrn_orient_matrix_UB_22      0.0263151000
_diffrn_orient_matrix_UB_23      0.0228726000
_diffrn_orient_matrix_UB_31      0.0017256000
_diffrn_orient_matrix_UB_32      -0.0274663000
_diffrn_orient_matrix_UB_33      0.0253605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12498
_reflns_number_total             18975
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.427
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         18975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.046
_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)+(0.0486P)²+29.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1620
_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(C47) = Uanis(N11) = Uanis(C50) = Uanis(C49) = Uanis(C48) = Uanis(C51) =
Uanis(C52) = Uanis(C65) = Uanis(C60) = Uanis(C61) = Uanis(C62) = Uanis(C63) =
Uanis(C64) = Uanis(C59) = Uanis(C57) = Uanis(C58) = Uanis(C53) = Uanis(C54) =
Uanis(C56) = Uanis(C55)
Uanis(C38) = Uanis(C36) = Uanis(C37) = Uanis(C39) = Uanis(C34) = Uanis(C35) =
Uanis(C33) = Uanis(C46) = Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) =
Uanis(C41) = Uanis(C40)
Uanis(C31) = Uanis(C32) = Uanis(N10) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(N5) = Uanis(N3) = Uanis(N4)
Uanis(C13) = Uanis(N9) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) =
Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) =
Uanis(C26) = Uanis(C27)
Uanis(Cl6) = Uanis(C116) = Uanis(C121) = Uanis(C120) = Uanis(C119) =
Uanis(C118) = Uanis(C117)
Uanis(Cl1) = Uanis(C91) = Uanis(C86) = Uanis(C90) = Uanis(C89) = Uanis(C88) =
Uanis(Cl2) = Uanis(C87) = Uanis(C92) = Uanis(C97) = Uanis(C96) = Uanis(C95) =
Uanis(C94) = Uanis(C93)
Uanis(C106) = Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(C104) =
Uanis(C105) = Uanis(Cl4)
Uanis(C111) = Uanis(C112) = Uanis(C113) = Uanis(C114) = Uanis(C115) =
Uanis(C110) = Uanis(Cl5)
Uanis(C98) = Uanis(Cl3) = Uanis(C103) = Uanis(C99) = Uanis(C102) = Uanis(C100)
= Uanis(C101)
Uanis(C122) = Uanis(Cl7) = Uanis(C127) = Uanis(C126) = Uanis(C125) =
Uanis(C124) = Uanis(C123)
Uanis(C1) = Uanis(N1) = Uanis(N2) = Uanis(Fe1)
3. Others
 Fixed Sof: Cl5(0.5) C110(0.5) C111(0.5) H111(0.5) C112(0.5) H112(0.5)
 C113(0.5) H113(0.5) C114(0.5) H114(0.5) C115(0.5) H115(0.5) Cl6(0.75)
 C116(0.75) C117(0.75) H117(0.75) C118(0.75) H118(0.75) C119(0.75) H119(0.75)
 C120(0.75) H120(0.75) C121(0.75) H121(0.75) Cl3(0.75) C98(0.75) C99(0.75)
 H99(0.75) C100(0.75) H100(0.75) C101(0.75) H101(0.75) C102(0.75) H102(0.75)
 C103(0.75) H103(0.75) Cl4(0.75) C104(0.75) C105(0.75) H105(0.75) C106(0.75)
 H106(0.75) C107(0.75) H107(0.75) C108(0.75) H108(0.75) C109(0.75) H109(0.75)
 Cl2(0.5) C92(0.5) C93(0.5) H93(0.5) C94(0.5) H94(0.5) C95(0.5) H95(0.5)
 C96(0.5) H96(0.5) C97(0.5) H97(0.5) Cl1(0.5) C88(0.5) H88(0.5) C87(0.5)
 H87(0.5) C86(0.5) H86(0.5) C91(0.5) C90(0.5) H90(0.5) C89(0.5) H89(0.5)
 Cl7(0.25) C122(0.25) C127(0.25) H127(0.25) C126(0.25) H126(0.25) C125(0.25)
 H125(0.25) C124(0.25) H124(0.25) C123(0.25) H123(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C54(H54),
  C55(H55), C56(H56), C57(H57), C59(H59), C61(H61), C62(H62), C63(H63),
 C64(H64), C66(H66), C67(H67), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75),
  C76(H76), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C111(H111),
 C112(H112), C113(H113), C114(H114), C115(H115), C117(H117), C118(H118),
 C119(H119), C120(H120), C121(H121), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C105(H105), C106(H106), C107(H107), C108(H108),
 C109(H109), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C88(H88),
 C87(H87), C86(H86), C90(H90), C89(H89), C127(H127), C126(H126), C125(H125),
 C124(H124), C123(H123)
4.b Fitted hexagon refined as free rotating group:
 C92(C93,C94,C95,C96,C97), C88(C87,C86,C91,C90,C89), C122(C127,C126,C125,C124,
 C123)
;
_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 0.22691(3) 0.10508(2) 0.35147(2) 0.01418(12) Uani 1 1 d . . . . .
Au2 Au 0.74326(3) 0.11544(2) 0.37530(2) 0.01408(12) Uani 1 1 d . . . . .
Au3 Au 0.78176(3) 0.39125(2) 0.16547(2) 0.01669(12) Uani 1 1 d . . . . .
Au4 Au 1.27249(3) 0.38293(3) 0.12496(2) 0.01720(12) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.000000 0.500000 0.0097(4) Uani 1 2 d S . P . .
Fe2 Fe 0.50344(10) 0.24803(8) 0.25685(7) 0.0086(3) Uani 1 1 d . . . . .
Fe3 Fe 1.000000 0.500000 0.000000 0.0101(5) Uani 1 2 d S . P . .
N1 N 0.0814(6) 0.0426(5) 0.4387(4) 0.0097(4) Uani 1 1 d . . . . .
N2 N 0.0957(6) -0.0467(5) 0.5502(4) 0.0097(4) Uani 1 1 d . . . . .
N3 N 0.3933(7) 0.1844(5) 0.2852(5) 0.0142(8) Uani 1 1 d . . . . .
N4 N 0.4236(7) 0.3092(5) 0.2091(5) 0.0142(8) Uani 1 1 d . . . . .
N5 N 0.5840(7) 0.1871(5) 0.3027(5) 0.0142(8) Uani 1 1 d . . . . .
N6 N 0.6145(7) 0.3128(5) 0.2293(4) 0.014(2) Uani 1 1 d . . . . .
N7 N 0.9250(7) 0.4508(5) 0.0754(5) 0.016(2) Uani 1 1 d . . . . .
N8 N 1.1099(7) 0.4485(5) 0.0476(5) 0.017(2) Uani 1 1 d . . . . .
N9 N 0.0680(7) 0.0942(5) 0.5726(5) 0.0198(6) Uani 1 1 d . . . . .
N10 N 0.5510(7) 0.3180(5) 0.3510(5) 0.0142(8) Uani 1 1 d . . . . .
N11 N 0.4551(7) 0.1782(5) 0.1630(5) 0.0181(6) Uani 1 1 d . . . . .
N12 N 1.0838(7) 0.5993(5) 0.0820(5) 0.016(2) Uani 1 1 d . . . . .
C1 C 0.1310(7) 0.0634(6) 0.4033(5) 0.0097(4) Uani 1 1 d . . . . .
C2 C 0.1546(8) -0.0709(6) 0.5781(6) 0.013(2) Uani 1 1 d . . . . .
C3 C 0.3311(8) 0.1535(6) 0.3066(6) 0.015(2) Uani 1 1 d . . . . .
C4 C 0.3713(8) 0.3371(6) 0.1784(6) 0.013(2) Uani 1 1 d . . . . .
C5 C 0.6416(8) 0.1596(6) 0.3292(5) 0.010(2) Uani 1 1 d . . . . .
C6 C 0.6792(9) 0.3440(7) 0.2110(6) 0.019(3) Uani 1 1 d . . . . .
C7 C 0.8747(9) 0.4306(6) 0.1109(6) 0.018(3) Uani 1 1 d . . . . .
C8 C 1.1722(8) 0.4250(6) 0.0746(6) 0.015(3) Uani 1 1 d . . . . .
C9 C 0.0993(8) 0.0884(7) 0.6434(6) 0.0198(6) Uani 1 1 d . . . . .
H9 H 0.089272 0.037998 0.658574 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1451(8) 0.1515(6) 0.6954(6) 0.0198(6) Uani 1 1 d . . . . .
H10 H 0.166657 0.143514 0.744596 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1603(8) 0.2274(7) 0.6765(6) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.1271(8) 0.2326(7) 0.6022(6) 0.0198(6) Uani 1 1 d . . . . .
H12 H 0.135785 0.282291 0.585473 0.024 Uiso 1 1 calc R U . . .
C13 C 0.0825(8) 0.1674(6) 0.5535(6) 0.0198(6) Uani 1 1 d . . . . .
H13 H 0.060516 0.173676 0.503811 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2036(8) 0.2965(7) 0.7298(6) 0.0198(6) Uani 1 1 d . . . . .
C15 C 0.1665(8) 0.3034(7) 0.7866(6) 0.0198(6) Uani 1 1 d . . . . .
C16 C 0.0892(8) 0.2450(7) 0.8002(6) 0.0198(6) Uani 1 1 d . . . . .
H16 H 0.055490 0.200003 0.766309 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0616(8) 0.2506(7) 0.8591(6) 0.0198(6) Uani 1 1 d . . . . .
H17 H 0.011913 0.208236 0.866977 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1043(8) 0.3176(6) 0.9093(6) 0.0198(6) Uani 1 1 d . . . . .
H18 H 0.083266 0.321152 0.950291 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1763(8) 0.3769(7) 0.8975(6) 0.0198(6) Uani 1 1 d . . . . .
H19 H 0.205902 0.422534 0.930894 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2084(8) 0.3723(7) 0.8367(6) 0.0198(6) Uani 1 1 d . . . . .
C21 C 0.2842(8) 0.4346(7) 0.8263(6) 0.0198(6) Uani 1 1 d . . . . .
H21 H 0.308338 0.481635 0.857593 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3240(8) 0.4291(7) 0.7725(6) 0.0198(6) Uani 1 1 d . . . . .
C23 C 0.4046(8) 0.4897(7) 0.7631(6) 0.0198(6) Uani 1 1 d . . . . .
H23 H 0.428564 0.537653 0.792936 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4473(8) 0.4812(7) 0.7140(6) 0.0198(6) Uani 1 1 d . . . . .
H24 H 0.499349 0.523228 0.708522 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4143(8) 0.4082(6) 0.6692(6) 0.0198(6) Uani 1 1 d . . . . .
H25 H 0.447468 0.401024 0.636484 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3358(8) 0.3495(7) 0.6738(6) 0.0198(6) Uani 1 1 d . . . . .
H26 H 0.313699 0.302343 0.643022 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2859(8) 0.3573(7) 0.7238(6) 0.0198(6) Uani 1 1 d . . . . .
C28 C 0.4913(8) 0.3417(6) 0.3766(6) 0.0142(8) Uani 1 1 d . . . . .
H28 H 0.425853 0.328167 0.347527 0.017 Uiso 1 1 calc R U . . .
C29 C 0.5184(8) 0.3847(6) 0.4426(5) 0.0142(8) Uani 1 1 d . . . . .
H29 H 0.471919 0.399667 0.457501 0.017 Uiso 1 1 calc R U . . .
C30 C 0.6128(8) 0.4061(6) 0.4872(6) 0.0142(8) Uani 1 1 d . . . . .
C31 C 0.6768(8) 0.3831(6) 0.4598(6) 0.0142(8) Uani 1 1 d . . . . .
H31 H 0.743116 0.397305 0.487101 0.017 Uiso 1 1 calc R U . . .
C32 C 0.6430(8) 0.3391(6) 0.3921(5) 0.0142(8) Uani 1 1 d . . . . .
H32 H 0.687461 0.323807 0.374857 0.017 Uiso 1 1 calc R U . . .
C33 C 0.6465(8) 0.4494(7) 0.5599(6) 0.0211(7) Uani 1 1 d . . . . .
C34 C 0.6330(8) 0.4071(7) 0.6190(6) 0.0211(7) Uani 1 1 d . . . . .
C35 C 0.5938(8) 0.3263(7) 0.6132(6) 0.0211(7) Uani 1 1 d . . . . .
H35 H 0.578780 0.296894 0.568235 0.025 Uiso 1 1 calc R U . . .
C36 C 0.5760(8) 0.2876(7) 0.6716(6) 0.0211(7) Uani 1 1 d . . . . .
H36 H 0.547067 0.232716 0.666150 0.025 Uiso 1 1 calc R U . . .
C37 C 0.6018(8) 0.3315(7) 0.7394(6) 0.0211(7) Uani 1 1 d . . . . .
H37 H 0.588812 0.305706 0.779297 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6450(8) 0.4100(7) 0.7481(6) 0.0211(7) Uani 1 1 d . . . . .
H38 H 0.663510 0.437680 0.794500 0.025 Uiso 1 1 calc R U . . .
C39 C 0.6631(8) 0.4516(7) 0.6894(6) 0.0211(7) Uani 1 1 d . . . . .
C40 C 0.7065(8) 0.5317(7) 0.6973(6) 0.0211(7) Uani 1 1 d . . . . .
H40 H 0.728322 0.559519 0.744005 0.025 Uiso 1 1 calc R U . . .
C41 C 0.7185(8) 0.5717(7) 0.6398(6) 0.0211(7) Uani 1 1 d . . . . .
C42 C 0.7603(8) 0.6550(7) 0.6473(6) 0.0211(7) Uani 1 1 d . . . . .
H42 H 0.781634 0.683676 0.693553 0.025 Uiso 1 1 calc R U . . .
C43 C 0.7694(8) 0.6926(7) 0.5895(6) 0.0211(7) Uani 1 1 d . . . . .
H43 H 0.795540 0.747686 0.595493 0.025 Uiso 1 1 calc R U . . .
C44 C 0.7419(8) 0.6532(7) 0.5215(6) 0.0211(7) Uani 1 1 d . . . . .
H44 H 0.751793 0.681354 0.482112 0.025 Uiso 1 1 calc R U . . .
C45 C 0.7004(8) 0.5742(7) 0.5104(6) 0.0211(7) Uani 1 1 d . . . . .
H45 H 0.679754 0.548156 0.463096 0.025 Uiso 1 1 calc R U . . .
C46 C 0.6879(8) 0.5306(7) 0.5692(6) 0.0211(7) Uani 1 1 d . . . . .
C47 C 0.5175(8) 0.1593(6) 0.1341(6) 0.0181(6) Uani 1 1 d . . . . .
H47 H 0.583949 0.175810 0.161484 0.022 Uiso 1 1 calc R U . . .
C48 C 0.4897(8) 0.1177(6) 0.0676(6) 0.0181(6) Uani 1 1 d . . . . .
H48 H 0.535847 0.105390 0.049960 0.022 Uiso 1 1 calc R U . . .
C49 C 0.3931(8) 0.0940(7) 0.0266(6) 0.0181(6) Uani 1 1 d . . . . .
C50 C 0.3276(8) 0.1096(6) 0.0565(6) 0.0181(6) Uani 1 1 d . . . . .
H50 H 0.260342 0.091432 0.031231 0.022 Uiso 1 1 calc R U . . .
C51 C 0.3626(8) 0.1526(6) 0.1244(6) 0.0181(6) Uani 1 1 d . . . . .
H51 H 0.317543 0.163963 0.143984 0.022 Uiso 1 1 calc R U . . .
C52 C 0.3579(8) 0.0492(7) -0.0465(6) 0.0181(6) Uani 1 1 d . . . . .
C53 C 0.3635(8) 0.0906(7) -0.1090(6) 0.0181(6) Uani 1 1 d . . . . .
C54 C 0.4001(8) 0.1733(6) -0.1021(6) 0.0181(6) Uani 1 1 d . . . . .
H54 H 0.419662 0.202438 -0.056353 0.022 Uiso 1 1 calc R U . . .
C55 C 0.4070(8) 0.2108(7) -0.1628(6) 0.0181(6) Uani 1 1 d . . . . .
H55 H 0.433368 0.265863 -0.158392 0.022 Uiso 1 1 calc R U . . .
C56 C 0.3751(8) 0.1676(6) -0.2309(6) 0.0181(6) Uani 1 1 d . . . . .
H56 H 0.380620 0.194226 -0.271875 0.022 Uiso 1 1 calc R U . . .
C57 C 0.3377(8) 0.0908(6) -0.2397(6) 0.0181(6) Uani 1 1 d . . . . .
H57 H 0.315083 0.063637 -0.286759 0.022 Uiso 1 1 calc R U . . .
C58 C 0.3309(8) 0.0481(7) -0.1787(6) 0.0181(6) Uani 1 1 d . . . . .
C59 C 0.2902(8) -0.0330(6) -0.1864(6) 0.0181(6) Uani 1 1 d . . . . .
H59 H 0.266165 -0.060590 -0.233324 0.022 Uiso 1 1 calc R U . . .
C60 C 0.2839(8) -0.0744(7) -0.1272(6) 0.0181(6) Uani 1 1 d . . . . .
C61 C 0.2456(8) -0.1573(6) -0.1346(6) 0.0181(6) Uani 1 1 d . . . . .
H61 H 0.222474 -0.185628 -0.181126 0.022 Uiso 1 1 calc R U . . .
C62 C 0.2420(8) -0.1956(7) -0.0765(6) 0.0181(6) Uani 1 1 d . . . . .
H62 H 0.214044 -0.250559 -0.082447 0.022 Uiso 1 1 calc R U . . .
C63 C 0.2796(8) -0.1547(6) -0.0064(6) 0.0181(6) Uani 1 1 d . . . . .
H63 H 0.278548 -0.182815 0.034234 0.022 Uiso 1 1 calc R U . . .
C64 C 0.3171(8) -0.0759(6) 0.0037(6) 0.0181(6) Uani 1 1 d . . . . .
H64 H 0.341165 -0.049782 0.051216 0.022 Uiso 1 1 calc R U . . .
C65 C 0.3207(8) -0.0320(7) -0.0554(6) 0.0181(6) Uani 1 1 d . . . . .
C66 C 1.1170(8) 0.5895(6) 0.1513(6) 0.014(2) Uani 1 1 d . . . . .
H66 H 1.106360 0.537962 0.163899 0.017 Uiso 1 1 calc R U . . .
C67 C 1.1659(8) 0.6504(6) 0.2059(6) 0.015(3) Uani 1 1 d . . . . .
H67 H 1.189159 0.639934 0.254173 0.019 Uiso 1 1 calc R U . . .
C68 C 1.1813(8) 0.7269(6) 0.1904(6) 0.015(2) Uani 1 1 d . . . . .
C69 C 1.1476(9) 0.7369(6) 0.1181(6) 0.018(3) Uani 1 1 d . . . . .
H69 H 1.157179 0.787889 0.104441 0.022 Uiso 1 1 calc R U . . .
C70 C 1.1007(8) 0.6745(6) 0.0662(6) 0.015(3) Uani 1 1 d . . . . .
H70 H 1.079131 0.683657 0.017283 0.019 Uiso 1 1 calc R U . . .
C71 C 1.2267(9) 0.7941(6) 0.2457(6) 0.018(3) Uani 1 1 d . . . . .
C72 C 1.1927(8) 0.8007(6) 0.3039(6) 0.015(3) Uani 1 1 d . . . . .
C73 C 1.1110(8) 0.7411(7) 0.3142(6) 0.019(3) Uani 1 1 d . . . . .
H73 H 1.076504 0.697405 0.278862 0.022 Uiso 1 1 calc R U . . .
C74 C 1.0828(8) 0.7463(7) 0.3729(6) 0.024(3) Uani 1 1 d . . . . .
H74 H 1.031598 0.704229 0.379488 0.028 Uiso 1 1 calc R U . . .
C75 C 1.1264(9) 0.8120(7) 0.4254(6) 0.025(3) Uani 1 1 d . . . . .
H75 H 1.104465 0.814021 0.466132 0.030 Uiso 1 1 calc R U . . .
C76 C 1.1999(9) 0.8722(7) 0.4166(6) 0.022(3) Uani 1 1 d . . . . .
H76 H 1.228396 0.916962 0.451057 0.027 Uiso 1 1 calc R U . . .
C77 C 1.2353(8) 0.8694(7) 0.3566(6) 0.019(3) Uani 1 1 d . . . . .
C78 C 1.3119(8) 0.9308(7) 0.3470(6) 0.017(3) Uani 1 1 d . . . . .
H78 H 1.337979 0.976877 0.379676 0.020 Uiso 1 1 calc R U . . .
C79 C 1.3509(8) 0.9264(6) 0.2917(5) 0.015(2) Uani 1 1 d . . . . .
C80 C 1.4276(9) 0.9877(7) 0.2809(6) 0.025(3) Uani 1 1 d . . . . .
H80 H 1.451676 1.035312 0.311369 0.029 Uiso 1 1 calc R U . . .
C81 C 1.4677(8) 0.9808(7) 0.2286(6) 0.020(3) Uani 1 1 d . . . . .
H81 H 1.518319 1.023592 0.222401 0.024 Uiso 1 1 calc R U . . .
C82 C 1.4341(8) 0.9091(6) 0.1825(6) 0.017(3) Uani 1 1 d . . . . .
H82 H 1.465166 0.903231 0.147990 0.021 Uiso 1 1 calc R U . . .
C83 C 1.3579(9) 0.8501(7) 0.1886(6) 0.023(3) Uani 1 1 d . . . . .
H83 H 1.335301 0.803642 0.156809 0.028 Uiso 1 1 calc R U . . .
C84 C 1.3104(8) 0.8546(7) 0.2403(6) 0.017(3) Uani 1 1 d . . . . .
Cl5 Cl 1.0539(4) 0.2092(3) 0.1046(3) 0.0296(13) Uani 0.5 1 d . . P . .
C110 C 1.0225(18) 0.2227(14) 0.1791(14) 0.0296(13) Uani 0.5 1 d . . P . .
C111 C 1.0023(18) 0.2885(14) 0.1932(14) 0.0296(13) Uani 0.5 1 d . . P . .
H111 H 1.007974 0.326682 0.160587 0.036 Uiso 0.5 1 calc R U P . .
C112 C 0.9760(18) 0.3015(14) 0.2483(13) 0.0296(13) Uani 0.5 1 d . . P . .
H112 H 0.962453 0.347885 0.255304 0.036 Uiso 0.5 1 calc R U P . .
C113 C 0.9670(18) 0.2407(14) 0.3025(14) 0.0296(13) Uani 0.5 1 d . . P . .
H113 H 0.949975 0.249135 0.344533 0.036 Uiso 0.5 1 calc R U P . .
C114 C 0.9824(18) 0.1820(14) 0.2891(14) 0.0296(13) Uani 0.5 1 d . . P . .
H114 H 0.973981 0.142853 0.320596 0.036 Uiso 0.5 1 calc R U P . .
C115 C 1.0135(18) 0.1677(14) 0.2272(13) 0.0296(13) Uani 0.5 1 d . . P . .
H115 H 1.027175 0.121339 0.220117 0.036 Uiso 0.5 1 calc R U P . .
Cl6 Cl 1.3031(3) 0.6518(2) 0.0610(2) 0.0232(8) Uani 0.75 1 d . . P A -2
C116 C 1.3951(12) 0.6364(10) 0.0332(8) 0.0232(8) Uani 0.75 1 d . . P A -2
C117 C 1.4197(12) 0.6752(10) -0.0229(9) 0.0232(8) Uani 0.75 1 d . . P A -2
H117 H 1.386651 0.708616 -0.046094 0.028 Uiso 0.75 1 calc R U P A -2
C118 C 1.4901(12) 0.6643(10) -0.0431(9) 0.0232(8) Uani 0.75 1 d . . P A -2
H118 H 1.507189 0.690127 -0.081778 0.028 Uiso 0.75 1 calc R U P A -2
C119 C 1.5427(12) 0.6141(9) -0.0081(8) 0.0232(8) Uani 0.75 1 d . . P A -2
H119 H 1.594838 0.607799 -0.022043 0.028 Uiso 0.75 1 calc R U P A -2
C120 C 1.5133(12) 0.5764(10) 0.0458(8) 0.0232(8) Uani 0.75 1 d . . P A -2
H120 H 1.545640 0.542475 0.068901 0.028 Uiso 0.75 1 calc R U P A -2
C121 C 1.4389(12) 0.5852(11) 0.0683(9) 0.0232(8) Uani 0.75 1 d . . P A -2
H121 H 1.418990 0.558034 0.105437 0.028 Uiso 0.75 1 calc R U P A -2
Cl3 Cl 0.1302(3) 0.0546(2) -0.1215(2) 0.0202(7) Uani 0.75 1 d . . P . .
C98 C 0.0155(11) 0.0521(9) -0.1230(8) 0.0202(7) Uani 0.75 1 d . . P . .
C99 C -0.0008(11) 0.0678(9) -0.0610(8) 0.0202(7) Uani 0.75 1 d . . P . .
H99 H 0.050943 0.080847 -0.017151 0.024 Uiso 0.75 1 calc R U P . .
C100 C -0.0932(10) 0.0654(9) -0.0602(8) 0.0202(7) Uani 0.75 1 d . . P . .
H100 H -0.104278 0.076099 -0.016092 0.024 Uiso 0.75 1 calc R U P . .
C101 C -0.1668(11) 0.0473(9) -0.1235(8) 0.0202(7) Uani 0.75 1 d . . P . .
H101 H -0.229874 0.045411 -0.124279 0.024 Uiso 0.75 1 calc R U P . .
C102 C -0.1478(11) 0.0317(9) -0.1870(8) 0.0202(7) Uani 0.75 1 d . . P . .
H102 H -0.198681 0.018591 -0.231364 0.024 Uiso 0.75 1 calc R U P . .
C103 C -0.0579(10) 0.0350(9) -0.1864(8) 0.0202(7) Uani 0.75 1 d . . P . .
H103 H -0.045994 0.025298 -0.230394 0.024 Uiso 0.75 1 calc R U P . .
Cl4 Cl 0.9344(3) 0.3658(3) 0.4744(2) 0.0354(10) Uani 0.75 1 d . . P . .
C104 C 0.9601(14) 0.4318(10) 0.4106(9) 0.0354(10) Uani 0.75 1 d . . P . .
C105 C 0.8946(14) 0.4624(10) 0.3759(9) 0.0354(10) Uani 0.75 1 d . . P . .
H105 H 0.834493 0.449757 0.385567 0.043 Uiso 0.75 1 calc R U P . .
C106 C 0.9135(14) 0.5126(10) 0.3257(9) 0.0354(10) Uani 0.75 1 d . . P . .
H106 H 0.867853 0.536424 0.301824 0.043 Uiso 0.75 1 calc R U P . .
C107 C 1.0002(14) 0.5276(10) 0.3106(9) 0.0354(10) Uani 0.75 1 d . . P . .
H107 H 1.012360 0.558509 0.273304 0.043 Uiso 0.75 1 calc R U P . .
C108 C 1.0666(14) 0.4986(10) 0.3486(9) 0.0354(10) Uani 0.75 1 d . . P . .
H108 H 1.127240 0.511206 0.339743 0.043 Uiso 0.75 1 calc R U P . .
C109 C 1.0488(14) 0.4509(10) 0.4002(9) 0.0354(10) Uani 0.75 1 d . . P . .
H109 H 1.096868 0.431457 0.428163 0.043 Uiso 0.75 1 calc R U P . .
Cl2 Cl 0.5497(5) 0.1704(4) 0.4666(3) 0.0278(9) Uani 0.5 1 d . . P B -1
C92 C 0.4636(11) 0.1509(10) 0.5102(9) 0.0278(9) Uani 0.5 1 d G . P B -1
C93 C 0.3987(12) 0.1917(8) 0.4984(8) 0.0278(9) Uani 0.5 1 d G . P B -1
H93 H 0.402840 0.231121 0.466854 0.033 Uiso 0.5 1 calc R U P B -1
C94 C 0.3277(11) 0.1749(9) 0.5327(9) 0.0278(9) Uani 0.5 1 d G . P B -1
H94 H 0.283336 0.202846 0.524597 0.033 Uiso 0.5 1 calc R U P B -1
C95 C 0.3216(11) 0.1173(10) 0.5788(8) 0.0278(9) Uani 0.5 1 d G . P B -1
H95 H 0.273086 0.105839 0.602229 0.033 Uiso 0.5 1 calc R U P B -1
C96 C 0.3865(12) 0.0765(8) 0.5906(8) 0.0278(9) Uani 0.5 1 d G . P B -1
H96 H 0.382340 0.037107 0.622118 0.033 Uiso 0.5 1 calc R U P B -1
C97 C 0.4575(11) 0.0933(9) 0.5563(9) 0.0278(9) Uani 0.5 1 d G . P B -1
H97 H 0.501845 0.065380 0.564375 0.033 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.3026(5) 0.1572(4) 0.5677(3) 0.0278(9) Uani 0.5 1 d . . P C -2
C88 C 0.5172(11) 0.0905(9) 0.4868(8) 0.0278(9) Uani 0.5 1 d G . P C -2
H88 H 0.562531 0.076228 0.469772 0.033 Uiso 0.5 1 calc R U P C -2
C87 C 0.4928(12) 0.1556(9) 0.4648(8) 0.0278(9) Uani 0.5 1 d G . P C -2
H87 H 0.521504 0.185730 0.432621 0.033 Uiso 0.5 1 calc R U P C -2
C86 C 0.4265(12) 0.1765(8) 0.4898(9) 0.0278(9) Uani 0.5 1 d G . P C -2
H86 H 0.409874 0.220928 0.474684 0.033 Uiso 0.5 1 calc R U P C -2
C91 C 0.3846(11) 0.1323(9) 0.5368(9) 0.0278(9) Uani 0.5 1 d G . P C -2
C90 C 0.4090(11) 0.0673(8) 0.5589(8) 0.0278(9) Uani 0.5 1 d G . P C -2
H90 H 0.380297 0.037120 0.591048 0.033 Uiso 0.5 1 calc R U P C -2
C89 C 0.4753(12) 0.0464(8) 0.5339(8) 0.0278(9) Uani 0.5 1 d G . P C -2
H89 H 0.491926 0.001921 0.548987 0.033 Uiso 0.5 1 calc R U P C -2
Cl7 Cl 1.5547(16) 0.6703(11) -0.0416(10) 0.070(5) Uani 0.25 1 d . . P D -1
C122 C 1.463(4) 0.650(3) 0.004(3) 0.070(5) Uani 0.25 1 d G . P D -1
C127 C 1.392(4) 0.684(3) -0.010(2) 0.070(5) Uani 0.25 1 d G . P D -1
H127 H 1.390601 0.720875 -0.043669 0.084 Uiso 0.25 1 calc R U P D -1
C126 C 1.322(3) 0.664(3) 0.025(3) 0.070(5) Uani 0.25 1 d G . P D -1
H126 H 1.272780 0.687362 0.015605 0.084 Uiso 0.25 1 calc R U P D -1
C125 C 1.324(4) 0.610(3) 0.075(3) 0.070(5) Uani 0.25 1 d G . P D -1
H125 H 1.275670 0.596191 0.098885 0.084 Uiso 0.25 1 calc R U P D -1
C124 C 1.395(4) 0.576(3) 0.089(2) 0.070(5) Uani 0.25 1 d G . P D -1
H124 H 1.396381 0.538534 0.122891 0.084 Uiso 0.25 1 calc R U P D -1
C123 C 1.465(4) 0.595(3) 0.054(3) 0.070(5) Uani 0.25 1 d G . P D -1
H123 H 1.514203 0.572046 0.063618 0.084 Uiso 0.25 1 calc R U P D -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 1.981(10) . ?
Au1 C3 2.006(11) . ?
Au2 C2 1.983(11) 2_656 ?
Au2 C5 1.970(11) . ?
Au3 C6 1.991(12) . ?
Au3 C7 1.979(12) . ?
Au4 C4 1.996(11) 1_655 ?
Au4 C8 1.951(11) . ?
Fe1 N1 1.962(8) . ?
Fe1 N1 1.962(8) 2_556 ?
Fe1 N2 1.953(9) 2_556 ?
Fe1 N2 1.953(9) . ?
Fe1 N9 2.003(9) . ?
Fe1 N9 2.003(9) 2_556 ?
Fe2 N3 1.955(9) . ?
Fe2 N4 1.958(9) . ?
Fe2 N5 1.951(10) . ?
Fe2 N6 1.963(9) . ?
Fe2 N10 2.027(9) . ?
Fe2 N11 2.021(9) . ?
Fe3 N7 2.153(9) . ?
Fe3 N7 2.153(9) 2_765 ?
Fe3 N8 2.167(10) 2_765 ?
Fe3 N8 2.167(10) . ?
Fe3 N12 2.185(9) 2_765 ?
Fe3 N12 2.185(9) . ?
N1 C1 1.149(12) . ?
N2 C2 1.130(13) . ?
N3 C3 1.137(13) . ?
N4 C4 1.117(13) . ?
N5 C5 1.149(13) . ?
N6 C6 1.134(13) . ?
N7 C7 1.156(13) . ?
N8 C8 1.159(14) . ?
N9 C9 1.341(14) . ?
N9 C13 1.360(14) . ?
N10 C28 1.332(14) . ?
N10 C32 1.333(13) . ?
N11 C47 1.361(14) . ?
N11 C51 1.326(14) . ?
N12 C66 1.336(13) . ?
N12 C70 1.370(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(15) . ?
C11 C12 1.406(15) . ?
C11 C14 1.469(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(15) . ?
C14 C27 1.429(15) . ?
C15 C16 1.415(15) . ?
C15 C20 1.431(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.342(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.417(15) . ?
C20 C21 1.411(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(15) . ?
C22 C23 1.435(15) . ?
C22 C27 1.460(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.333(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.446(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.428(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(15) . ?
C30 C31 1.403(15) . ?
C30 C33 1.480(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(15) . ?
C33 C46 1.403(16) . ?
C34 C35 1.397(15) . ?
C34 C39 1.457(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.420(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.362(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.427(15) . ?
C39 C40 1.388(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(15) . ?
C41 C42 1.440(15) . ?
C41 C46 1.433(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.345(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.428(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(15) . ?
C49 C50 1.391(15) . ?
C49 C52 1.495(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.398(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.449(15) . ?
C52 C65 1.400(15) . ?
C53 C54 1.425(15) . ?
C53 C58 1.428(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.408(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.325(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.440(14) . ?
C58 C59 1.400(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(14) . ?
C60 C61 1.430(15) . ?
C60 C65 1.455(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.343(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.416(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.360(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.415(14) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(15) . ?
C67 H67 0.9500 . ?
C67 C68 1.394(14) . ?
C68 C69 1.389(14) . ?
C68 C71 1.466(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.370(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(15) . ?
C71 C84 1.438(15) . ?
C72 C73 1.444(15) . ?
C72 C77 1.455(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.344(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.416(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.357(16) . ?
C76 H76 0.9500 . ?
C76 C77 1.428(15) . ?
C77 C78 1.405(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(14) . ?
C79 C80 1.414(16) . ?
C79 C84 1.484(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.353(16) . ?
C81 H81 0.9500 . ?
C81 C82 1.438(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.353(15) . ?
C83 H83 0.9500 . ?
C83 C84 1.414(15) . ?
Cl5 C110 1.69(3) . ?
C110 C111 1.37(4) . ?
C110 C115 1.38(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.29(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.54(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.21(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.46(3) . ?
C115 H115 0.9500 . ?
Cl6 C116 1.742(17) . ?
C116 C117 1.39(2) . ?
C116 C121 1.39(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.31(2) . ?
C118 H118 0.9500 . ?
C118 C119 1.45(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.369(19) . ?
C120 H120 0.9500 . ?
C120 C121 1.38(2) . ?
C121 H121 0.9500 . ?
Cl3 C98 1.733(15) . ?
C98 C99 1.34(2) . ?
C98 C103 1.37(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.41(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.36(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.39(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.36(2) . ?
C103 H103 0.9500 . ?
Cl4 C104 1.780(16) . ?
C104 C105 1.32(2) . ?
C104 C109 1.37(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.38(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.39(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.33(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.37(2) . ?
C109 H109 0.9500 . ?
Cl2 C92 1.714(12) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
Cl1 C91 1.710(13) . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C88 C89 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C91 1.3900 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
Cl7 C122 1.81(4) . ?
C122 C127 1.3900 . ?
C122 C123 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C123 H123 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 C3 175.1(4) . . ?
C5 Au2 C2 179.9(4) . 2_656 ?
C7 Au3 C6 173.9(5) . . ?
C8 Au4 C4 177.7(4) . 1_655 ?
N1 Fe1 N1 180.0(3) 2_556 . ?
N1 Fe1 N9 88.3(4) 2_556 . ?
N1 Fe1 N9 91.7(4) . . ?
N1 Fe1 N9 91.7(4) 2_556 2_556 ?
N1 Fe1 N9 88.3(4) . 2_556 ?
N2 Fe1 N1 91.5(3) . 2_556 ?
N2 Fe1 N1 88.5(3) . . ?
N2 Fe1 N1 88.4(3) 2_556 2_556 ?
N2 Fe1 N1 91.6(3) 2_556 . ?
N2 Fe1 N2 180.0 . 2_556 ?
N2 Fe1 N9 90.6(4) . 2_556 ?
N2 Fe1 N9 90.6(4) 2_556 . ?
N2 Fe1 N9 89.4(4) 2_556 2_556 ?
N2 Fe1 N9 89.4(4) . . ?
N9 Fe1 N9 180.0 . 2_556 ?
N3 Fe2 N4 88.2(4) . . ?
N3 Fe2 N6 179.4(4) . . ?
N3 Fe2 N10 89.6(4) . . ?
N3 Fe2 N11 90.1(4) . . ?
N4 Fe2 N6 91.7(4) . . ?
N4 Fe2 N10 91.6(4) . . ?
N4 Fe2 N11 88.2(4) . . ?
N5 Fe2 N3 92.6(4) . . ?
N5 Fe2 N4 178.8(4) . . ?
N5 Fe2 N6 87.4(4) . . ?
N5 Fe2 N10 89.2(4) . . ?
N5 Fe2 N11 91.0(4) . . ?
N6 Fe2 N10 89.8(4) . . ?
N6 Fe2 N11 90.5(4) . . ?
N11 Fe2 N10 179.6(4) . . ?
N7 Fe3 N7 180.0 . 2_765 ?
N7 Fe3 N8 90.4(3) 2_765 . ?
N7 Fe3 N8 89.6(3) 2_765 2_765 ?
N7 Fe3 N8 90.4(3) . 2_765 ?
N7 Fe3 N8 89.6(3) . . ?
N7 Fe3 N12 92.7(3) 2_765 . ?
N7 Fe3 N12 92.7(3) . 2_765 ?
N7 Fe3 N12 87.3(3) 2_765 2_765 ?
N7 Fe3 N12 87.3(3) . . ?
N8 Fe3 N8 180.0 2_765 . ?
N8 Fe3 N12 93.0(3) 2_765 . ?
N8 Fe3 N12 87.0(3) 2_765 2_765 ?
N8 Fe3 N12 93.0(3) . 2_765 ?
N8 Fe3 N12 87.0(3) . . ?
N12 Fe3 N12 180.0 2_765 . ?
C1 N1 Fe1 175.6(9) . . ?
C2 N2 Fe1 176.5(9) . . ?
C3 N3 Fe2 173.2(9) . . ?
C4 N4 Fe2 172.9(9) . . ?
C5 N5 Fe2 170.9(8) . . ?
C6 N6 Fe2 173.7(10) . . ?
C7 N7 Fe3 169.2(9) . . ?
C8 N8 Fe3 176.2(9) . . ?
C9 N9 Fe1 121.6(8) . . ?
C9 N9 C13 116.1(10) . . ?
C13 N9 Fe1 122.2(8) . . ?
C28 N10 Fe2 121.8(8) . . ?
C28 N10 C32 116.7(9) . . ?
C32 N10 Fe2 121.4(8) . . ?
C47 N11 Fe2 121.1(8) . . ?
C51 N11 Fe2 122.0(8) . . ?
C51 N11 C47 116.7(10) . . ?
C66 N12 Fe3 121.1(7) . . ?
C66 N12 C70 116.4(9) . . ?
C70 N12 Fe3 122.4(7) . . ?
N1 C1 Au1 174.2(9) . . ?
N2 C2 Au2 178.4(10) . 2_656 ?
N3 C3 Au1 175.4(10) . . ?
N4 C4 Au4 176.9(10) . 1_455 ?
N5 C5 Au2 178.3(9) . . ?
N6 C6 Au3 172.1(10) . . ?
N7 C7 Au3 176.0(11) . . ?
N8 C8 Au4 176.0(10) . . ?
N9 C9 H9 118.2 . . ?
N9 C9 C10 123.7(11) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(11) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 114.8(11) . . ?
C10 C11 C14 123.3(10) . . ?
C12 C11 C14 121.8(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(11) . . ?
C13 C12 H12 119.4 . . ?
N9 C13 C12 123.3(11) . . ?
N9 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C11 121.2(10) . . ?
C15 C14 C27 119.7(10) . . ?
C27 C14 C11 119.1(10) . . ?
C14 C15 C16 124.4(11) . . ?
C14 C15 C20 120.1(10) . . ?
C16 C15 C20 115.5(10) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(11) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(11) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.1(11) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(11) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 120.2(10) . . ?
C21 C20 C15 119.5(10) . . ?
C21 C20 C19 120.3(11) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(11) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 123.2(11) . . ?
C21 C22 C27 119.1(10) . . ?
C23 C22 C27 117.7(10) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(11) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(11) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(11) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(11) . . ?
C27 C26 H26 119.2 . . ?
C14 C27 C22 119.4(10) . . ?
C26 C27 C14 122.6(11) . . ?
C26 C27 C22 117.9(10) . . ?
N10 C28 H28 117.9 . . ?
N10 C28 C29 124.3(11) . . ?
C29 C28 H28 117.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(11) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 115.7(10) . . ?
C29 C30 C33 123.6(10) . . ?
C31 C30 C33 120.7(10) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(11) . . ?
C32 C31 H31 120.0 . . ?
N10 C32 C31 122.8(11) . . ?
N10 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C30 118.5(10) . . ?
C46 C33 C30 120.3(10) . . ?
C46 C33 C34 121.2(10) . . ?
C33 C34 C39 117.3(10) . . ?
C35 C34 C33 123.7(11) . . ?
C35 C34 C39 119.0(10) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(11) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(11) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(11) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(11) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 117.6(10) . . ?
C40 C39 C34 120.2(10) . . ?
C40 C39 C38 122.3(11) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(11) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 122.1(11) . . ?
C40 C41 C46 119.9(11) . . ?
C46 C41 C42 118.1(10) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(11) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(11) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(11) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(11) . . ?
C46 C45 H45 119.7 . . ?
C33 C46 C41 119.6(10) . . ?
C33 C46 C45 122.1(10) . . ?
C45 C46 C41 118.3(11) . . ?
N11 C47 H47 118.2 . . ?
N11 C47 C48 123.6(11) . . ?
C48 C47 H47 118.2 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.9(11) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 118.3(10) . . ?
C48 C49 C52 121.8(10) . . ?
C50 C49 C52 119.9(10) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.7(11) . . ?
C51 C50 H50 120.7 . . ?
N11 C51 C50 123.7(11) . . ?
N11 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
C53 C52 C49 119.4(10) . . ?
C65 C52 C49 121.2(10) . . ?
C65 C52 C53 119.4(10) . . ?
C54 C53 C52 121.1(10) . . ?
C54 C53 C58 119.3(10) . . ?
C58 C53 C52 119.6(10) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(10) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(11) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.1(11) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(11) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 118.3(10) . . ?
C59 C58 C53 119.6(10) . . ?
C59 C58 C57 122.0(10) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 121.9(10) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 122.1(10) . . ?
C59 C60 C65 119.0(10) . . ?
C61 C60 C65 118.9(10) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(10) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.5(11) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.1(10) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(10) . . ?
C65 C64 H64 119.4 . . ?
C52 C65 C60 120.3(10) . . ?
C52 C65 C64 122.1(10) . . ?
C64 C65 C60 117.6(10) . . ?
N12 C66 H66 118.3 . . ?
N12 C66 C67 123.4(10) . . ?
C67 C66 H66 118.3 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(10) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C71 123.6(10) . . ?
C69 C68 C67 115.9(10) . . ?
C69 C68 C71 120.5(10) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.2(10) . . ?
C70 C69 H69 119.4 . . ?
N12 C70 C69 122.6(10) . . ?
N12 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C72 C71 C68 122.4(10) . . ?
C72 C71 C84 118.9(10) . . ?
C84 C71 C68 118.7(10) . . ?
C71 C72 C73 122.1(10) . . ?
C71 C72 C77 122.0(10) . . ?
C73 C72 C77 115.9(10) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(10) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 H74 118.7 . . ?
C73 C74 C75 122.5(11) . . ?
C75 C74 H74 118.7 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.1(11) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.2(11) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 C72 119.8(10) . . ?
C78 C77 C72 118.2(10) . . ?
C78 C77 C76 121.9(10) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 C77 122.3(10) . . ?
C79 C78 H78 118.9 . . ?
C78 C79 C80 123.1(10) . . ?
C78 C79 C84 119.2(10) . . ?
C80 C79 C84 117.7(10) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 122.1(10) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(11) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.5(11) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 118.6 . . ?
C82 C83 C84 122.8(11) . . ?
C84 C83 H83 118.6 . . ?
C71 C84 C79 119.0(10) . . ?
C83 C84 C71 123.9(11) . . ?
C83 C84 C79 117.2(10) . . ?
C111 C110 Cl5 121(2) . . ?
C111 C110 C115 117(3) . . ?
C115 C110 Cl5 122(2) . . ?
C110 C111 H111 118.1 . . ?
C112 C111 C110 124(3) . . ?
C112 C111 H111 118.1 . . ?
C111 C112 H112 120.4 . . ?
C111 C112 C113 119(3) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 121.6 . . ?
C114 C113 C112 117(3) . . ?
C114 C113 H113 121.6 . . ?
C113 C114 H114 118.1 . . ?
C113 C114 C115 124(3) . . ?
C115 C114 H114 118.1 . . ?
C110 C115 C114 119(3) . . ?
C110 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
C117 C116 Cl6 118.3(13) . . ?
C117 C116 C121 123.9(16) . . ?
C121 C116 Cl6 117.8(12) . . ?
C116 C117 H117 120.9 . . ?
C118 C117 C116 118.1(17) . . ?
C118 C117 H117 120.9 . . ?
C117 C118 H118 118.9 . . ?
C117 C118 C119 122.2(17) . . ?
C119 C118 H118 118.9 . . ?
C118 C119 H119 121.7 . . ?
C120 C119 C118 116.6(16) . . ?
C120 C119 H119 121.7 . . ?
C119 C120 H120 118.3 . . ?
C119 C120 C121 123.3(17) . . ?
C121 C120 H120 118.3 . . ?
C116 C121 H121 122.1 . . ?
C120 C121 C116 115.8(15) . . ?
C120 C121 H121 122.1 . . ?
C99 C98 Cl3 119.5(12) . . ?
C99 C98 C103 119.8(15) . . ?
C103 C98 Cl3 120.6(13) . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C100 121.0(14) . . ?
C100 C99 H99 119.5 . . ?
C99 C100 H100 120.4 . . ?
C101 C100 C99 119.1(15) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.6 . . ?
C100 C101 C102 118.7(15) . . ?
C102 C101 H101 120.6 . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.0(15) . . ?
C103 C102 H102 119.5 . . ?
C98 C103 H103 119.9 . . ?
C102 C103 C98 120.3(16) . . ?
C102 C103 H103 119.9 . . ?
C105 C104 Cl4 119.8(14) . . ?
C105 C104 C109 121.7(16) . . ?
C109 C104 Cl4 118.5(15) . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.1(18) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.6 . . ?
C105 C106 C107 118.7(18) . . ?
C107 C106 H106 120.6 . . ?
C106 C107 H107 120.1 . . ?
C108 C107 C106 119.8(16) . . ?
C108 C107 H107 120.1 . . ?
C107 C108 H108 119.5 . . ?
C107 C108 C109 121.0(18) . . ?
C109 C108 H108 119.5 . . ?
C104 C109 C108 118.4(18) . . ?
C104 C109 H109 120.8 . . ?
C108 C109 H109 120.8 . . ?
C93 C92 Cl2 120.0(10) . . ?
C93 C92 C97 120.0 . . ?
C97 C92 Cl2 120.0(10) . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C92 C97 H97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C91 C86 C87 120.0 . . ?
C91 C86 H86 120.0 . . ?
C86 C91 Cl1 120.5(9) . . ?
C86 C91 C90 120.0 . . ?
C90 C91 Cl1 119.5(9) . . ?
C91 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C127 C122 Cl7 122(3) . . ?
C127 C122 C123 120.0 . . ?
C123 C122 Cl7 118(3) . . ?
C122 C127 H127 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?

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 N9 C9 C10 -179.0(9) . . . . ?
Fe1 N9 C13 C12 178.7(9) . . . . ?
Fe2 N10 C28 C29 175.2(8) . . . . ?
Fe2 N10 C32 C31 -175.6(7) . . . . ?
Fe2 N11 C47 C48 -174.2(8) . . . . ?
Fe2 N11 C51 C50 174.5(8) . . . . ?
Fe3 N12 C66 C67 -176.4(9) . . . . ?
Fe3 N12 C70 C69 175.5(9) . . . . ?
N9 C9 C10 C11 1.3(19) . . . . ?
N10 C28 C29 C30 0.0(16) . . . . ?
N11 C47 C48 C49 0.8(17) . . . . ?
N12 C66 C67 C68 1.4(18) . . . . ?
C9 N9 C13 C12 0.7(17) . . . . ?
C9 C10 C11 C12 -1.1(17) . . . . ?
C9 C10 C11 C14 176.4(11) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C10 C11 C14 C15 -53.4(17) . . . . ?
C10 C11 C14 C27 125.8(12) . . . . ?
C11 C12 C13 N9 -0.7(18) . . . . ?
C11 C14 C15 C16 3.1(19) . . . . ?
C11 C14 C15 C20 -178.2(11) . . . . ?
C11 C14 C27 C22 174.5(11) . . . . ?
C11 C14 C27 C26 -8.4(17) . . . . ?
C12 C11 C14 C15 124.0(13) . . . . ?
C12 C11 C14 C27 -56.8(16) . . . . ?
C13 N9 C9 C10 -1.0(17) . . . . ?
C14 C11 C12 C13 -176.7(11) . . . . ?
C14 C15 C16 C17 173.5(12) . . . . ?
C14 C15 C20 C19 -174.8(11) . . . . ?
C14 C15 C20 C21 3.0(17) . . . . ?
C15 C14 C27 C22 -6.3(17) . . . . ?
C15 C14 C27 C26 170.8(11) . . . . ?
C15 C16 C17 C18 3.9(19) . . . . ?
C15 C20 C21 C22 -4.7(18) . . . . ?
C16 C15 C20 C19 4.0(17) . . . . ?
C16 C15 C20 C21 -178.3(11) . . . . ?
C16 C17 C18 C19 -1.1(18) . . . . ?
C17 C18 C19 C20 0.0(17) . . . . ?
C18 C19 C20 C15 -1.5(18) . . . . ?
C18 C19 C20 C21 -179.3(11) . . . . ?
C19 C20 C21 C22 173.0(11) . . . . ?
C20 C15 C16 C17 -5.2(17) . . . . ?
C20 C21 C22 C23 -176.4(11) . . . . ?
C20 C21 C22 C27 1.0(18) . . . . ?
C21 C22 C23 C24 174.7(12) . . . . ?
C21 C22 C27 C14 4.6(17) . . . . ?
C21 C22 C27 C26 -172.7(11) . . . . ?
C22 C23 C24 C25 -1.8(18) . . . . ?
C23 C22 C27 C14 -178.0(11) . . . . ?
C23 C22 C27 C26 4.8(16) . . . . ?
C23 C24 C25 C26 4.2(17) . . . . ?
C24 C25 C26 C27 -1.9(17) . . . . ?
C25 C26 C27 C14 -179.7(11) . . . . ?
C25 C26 C27 C22 -2.6(17) . . . . ?
C27 C14 C15 C16 -176.1(11) . . . . ?
C27 C14 C15 C20 2.5(17) . . . . ?
C27 C22 C23 C24 -2.7(17) . . . . ?
C28 N10 C32 C31 1.1(15) . . . . ?
C28 C29 C30 C31 1.7(15) . . . . ?
C28 C29 C30 C33 -177.5(10) . . . . ?
C29 C30 C31 C32 -1.9(15) . . . . ?
C29 C30 C33 C34 83.4(15) . . . . ?
C29 C30 C33 C46 -94.6(14) . . . . ?
C30 C31 C32 N10 0.6(16) . . . . ?
C30 C33 C34 C35 3.1(18) . . . . ?
C30 C33 C34 C39 -177.5(11) . . . . ?
C30 C33 C46 C41 178.9(11) . . . . ?
C30 C33 C46 C45 -0.9(18) . . . . ?
C31 C30 C33 C34 -95.7(13) . . . . ?
C31 C30 C33 C46 86.3(14) . . . . ?
C32 N10 C28 C29 -1.4(15) . . . . ?
C33 C30 C31 C32 177.3(9) . . . . ?
C33 C34 C35 C36 -175.7(12) . . . . ?
C33 C34 C39 C38 176.7(11) . . . . ?
C33 C34 C39 C40 -2.4(17) . . . . ?
C34 C33 C46 C41 1.0(18) . . . . ?
C34 C33 C46 C45 -178.8(11) . . . . ?
C34 C35 C36 C37 -2.3(18) . . . . ?
C34 C39 C40 C41 2.8(18) . . . . ?
C35 C34 C39 C38 -3.9(17) . . . . ?
C35 C34 C39 C40 177.0(11) . . . . ?
C35 C36 C37 C38 -1.3(18) . . . . ?
C36 C37 C38 C39 2.1(18) . . . . ?
C37 C38 C39 C34 0.5(18) . . . . ?
C37 C38 C39 C40 179.5(12) . . . . ?
C38 C39 C40 C41 -176.2(11) . . . . ?
C39 C34 C35 C36 4.9(18) . . . . ?
C39 C40 C41 C42 177.8(11) . . . . ?
C39 C40 C41 C46 -1.3(18) . . . . ?
C40 C41 C42 C43 -178.7(12) . . . . ?
C40 C41 C46 C33 -0.6(18) . . . . ?
C40 C41 C46 C45 179.2(11) . . . . ?
C41 C42 C43 C44 -1.8(18) . . . . ?
C42 C41 C46 C33 -179.7(11) . . . . ?
C42 C41 C46 C45 0.0(17) . . . . ?
C42 C43 C44 C45 2.7(19) . . . . ?
C43 C44 C45 C46 -2.2(18) . . . . ?
C44 C45 C46 C33 -179.4(12) . . . . ?
C44 C45 C46 C41 0.9(17) . . . . ?
C46 C33 C34 C35 -178.9(11) . . . . ?
C46 C33 C34 C39 0.5(17) . . . . ?
C46 C41 C42 C43 0.4(17) . . . . ?
C47 N11 C51 C50 -1.5(16) . . . . ?
C47 C48 C49 C50 -3.7(17) . . . . ?
C47 C48 C49 C52 179.5(10) . . . . ?
C48 C49 C50 C51 4.0(17) . . . . ?
C48 C49 C52 C53 -84.8(15) . . . . ?
C48 C49 C52 C65 94.4(14) . . . . ?
C49 C50 C51 N11 -1.4(17) . . . . ?
C49 C52 C53 C54 -1.3(17) . . . . ?
C49 C52 C53 C58 179.4(11) . . . . ?
C49 C52 C65 C60 177.9(11) . . . . ?
C49 C52 C65 C64 -1.9(18) . . . . ?
C50 C49 C52 C53 98.4(13) . . . . ?
C50 C49 C52 C65 -82.4(15) . . . . ?
C51 N11 C47 C48 1.8(17) . . . . ?
C52 C49 C50 C51 -179.1(10) . . . . ?
C52 C53 C54 C55 178.1(11) . . . . ?
C52 C53 C58 C57 -179.8(10) . . . . ?
C52 C53 C58 C59 2.6(17) . . . . ?
C53 C52 C65 C60 -2.8(17) . . . . ?
C53 C52 C65 C64 177.4(11) . . . . ?
C53 C54 C55 C56 2.0(17) . . . . ?
C53 C58 C59 C60 -2.7(17) . . . . ?
C54 C53 C58 C57 0.9(17) . . . . ?
C54 C53 C58 C59 -176.7(10) . . . . ?
C54 C55 C56 C57 0.2(18) . . . . ?
C55 C56 C57 C58 -1.9(18) . . . . ?
C56 C57 C58 C53 1.4(17) . . . . ?
C56 C57 C58 C59 178.9(11) . . . . ?
C57 C58 C59 C60 179.8(11) . . . . ?
C58 C53 C54 C55 -2.5(17) . . . . ?
C58 C59 C60 C61 -177.7(11) . . . . ?
C58 C59 C60 C65 0.0(17) . . . . ?
C59 C60 C61 C62 178.8(11) . . . . ?
C59 C60 C65 C52 2.8(17) . . . . ?
C59 C60 C65 C64 -177.4(10) . . . . ?
C60 C61 C62 C63 -2.5(17) . . . . ?
C61 C60 C65 C52 -179.4(11) . . . . ?
C61 C60 C65 C64 0.4(16) . . . . ?
C61 C62 C63 C64 2.3(18) . . . . ?
C62 C63 C64 C65 -0.7(18) . . . . ?
C63 C64 C65 C52 179.2(11) . . . . ?
C63 C64 C65 C60 -0.6(17) . . . . ?
C65 C52 C53 C54 179.5(11) . . . . ?
C65 C52 C53 C58 0.1(17) . . . . ?
C65 C60 C61 C62 1.2(17) . . . . ?
C66 N12 C70 C69 -1.0(16) . . . . ?
C66 C67 C68 C69 -2.0(17) . . . . ?
C66 C67 C68 C71 175.8(11) . . . . ?
C67 C68 C69 C70 1.1(17) . . . . ?
C67 C68 C71 C72 -54.4(17) . . . . ?
C67 C68 C71 C84 124.4(12) . . . . ?
C68 C69 C70 N12 0.4(18) . . . . ?
C68 C71 C72 C73 0.9(17) . . . . ?
C68 C71 C72 C77 -176.9(10) . . . . ?
C68 C71 C84 C79 173.9(10) . . . . ?
C68 C71 C84 C83 -6.4(16) . . . . ?
C69 C68 C71 C72 123.2(12) . . . . ?
C69 C68 C71 C84 -58.0(15) . . . . ?
C70 N12 C66 C67 0.1(17) . . . . ?
C71 C68 C69 C70 -176.7(11) . . . . ?
C71 C72 C73 C74 176.0(12) . . . . ?
C71 C72 C77 C76 -177.9(11) . . . . ?
C71 C72 C77 C78 1.0(17) . . . . ?
C72 C71 C84 C79 -7.2(15) . . . . ?
C72 C71 C84 C83 172.4(11) . . . . ?
C72 C73 C74 C75 4.4(19) . . . . ?
C72 C77 C78 C79 -3.3(17) . . . . ?
C73 C72 C77 C76 4.2(16) . . . . ?
C73 C72 C77 C78 -176.9(10) . . . . ?
C73 C74 C75 C76 -0.4(19) . . . . ?
C74 C75 C76 C77 -1.5(18) . . . . ?
C75 C76 C77 C72 -0.5(18) . . . . ?
C75 C76 C77 C78 -179.4(12) . . . . ?
C76 C77 C78 C79 175.6(11) . . . . ?
C77 C72 C73 C74 -6.1(17) . . . . ?
C77 C78 C79 C80 179.5(11) . . . . ?
C77 C78 C79 C84 0.2(17) . . . . ?
C78 C79 C80 C81 176.7(12) . . . . ?
C78 C79 C84 C71 5.1(16) . . . . ?
C78 C79 C84 C83 -174.6(10) . . . . ?
C79 C80 C81 C82 -1.1(18) . . . . ?
C80 C79 C84 C71 -174.3(10) . . . . ?
C80 C79 C84 C83 6.1(15) . . . . ?
C80 C81 C82 C83 4.2(17) . . . . ?
C81 C82 C83 C84 -1.8(17) . . . . ?
C82 C83 C84 C71 177.1(11) . . . . ?
C82 C83 C84 C79 -3.3(17) . . . . ?
C84 C71 C72 C73 -177.9(10) . . . . ?
C84 C71 C72 C77 4.3(17) . . . . ?
C84 C79 C80 C81 -4.0(17) . . . . ?
Cl5 C110 C111 C112 178(2) . . . . ?
Cl5 C110 C115 C114 -177.7(18) . . . . ?
C110 C111 C112 C113 0(4) . . . . ?
C111 C110 C115 C114 1(4) . . . . ?
C111 C112 C113 C114 -2(4) . . . . ?
C112 C113 C114 C115 3(4) . . . . ?
C113 C114 C115 C110 -3(4) . . . . ?
C115 C110 C111 C112 0(4) . . . . ?
Cl6 C116 C117 C118 179.0(14) . . . . ?
Cl6 C116 C121 C120 -178.3(12) . . . . ?
C116 C117 C118 C119 -1(3) . . . . ?
C117 C116 C121 C120 2(3) . . . . ?
C117 C118 C119 C120 2(3) . . . . ?
C118 C119 C120 C121 -1(2) . . . . ?
C119 C120 C121 C116 -1(3) . . . . ?
C121 C116 C117 C118 -2(3) . . . . ?
Cl3 C98 C99 C100 -179.2(12) . . . . ?
Cl3 C98 C103 C102 178.8(13) . . . . ?
C98 C99 C100 C101 -1(2) . . . . ?
C99 C98 C103 C102 -2(2) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C100 C101 C102 C103 -1(2) . . . . ?
C101 C102 C103 C98 1(2) . . . . ?
C103 C98 C99 C100 1(2) . . . . ?
Cl4 C104 C105 C106 -179.0(14) . . . . ?
Cl4 C104 C109 C108 176.8(14) . . . . ?
C104 C105 C106 C107 2(3) . . . . ?
C105 C104 C109 C108 -5(3) . . . . ?
C105 C106 C107 C108 -5(3) . . . . ?
C106 C107 C108 C109 3(3) . . . . ?
C107 C108 C109 C104 2(3) . . . . ?
C109 C104 C105 C106 3(3) . . . . ?
Cl2 C92 C93 C94 178.8(13) . . . . ?
Cl2 C92 C97 C96 -178.8(13) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
Cl1 C91 C90 C89 179.8(13) . . . . ?
C88 C87 C86 C91 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C86 C91 Cl1 -179.8(13) . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C86 C91 C90 C89 0.0 . . . . ?
C91 C90 C89 C88 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
Cl7 C122 C127 C126 178(4) . . . . ?
Cl7 C122 C123 C124 -178(4) . . . . ?
C122 C127 C126 C125 0.0 . . . . ?
C127 C122 C123 C124 0.0 . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C126 C125 C124 C123 0.0 . . . . ?
C125 C124 C123 C122 0.0 . . . . ?
C123 C122 C127 C126 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_rt601_panauch3bz_95k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166373'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_rt601_panauch3bz_95k_auto 
;
PROBLEM: Atom C37             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This alert arises from the intrinsic disorder of the anthracene moieties of the structure
;
_vrf_PLAT213_rt601_panauch3bz_95k_auto_2 
;
PROBLEM: Atom C59             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This alert arises from the intrinsic disorder of the anthracene moieties of the structure
;
_vrf_PLAT213_rt601_panauch3bz_95k_auto_3 
;
PROBLEM: Atom C60             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: This alert arises from the intrinsic disorder of the anthracene moieties of the structure
;
_vrf_PLAT213_rt601_panauch3bz_95k_auto_4 
;
PROBLEM: Atom C61             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This alert arises from the intrinsic disorder of the anthracene moieties of the structure
;
_vrf_PLAT220_rt601_panauch3bz_95k_auto 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio
RESPONSE: This alert arises from the intrinsic disorder of the anthracene moieties of the structure
;
_vrf_PLAT910_rt601_panauch3bz_95k_auto 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
_vrf_PLAT973_rt601_panauch3bz_95k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au2       1.56 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2.667(C7 H8)'
_chemical_formula_sum            'C60.67 H47.33 Au2 Fe N6'
_chemical_formula_weight         1310.16
_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                   13.2270(3)
_cell_length_b                   13.7058(4)
_cell_length_c                   23.1363(8)
_cell_angle_alpha                74.044(3)
_cell_angle_beta                 83.768(2)
_cell_angle_gamma                70.263(2)
_cell_volume                     3795.2(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    95.00(10)
_cell_measurement_theta_max      27.4300
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27324
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.784
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      95.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  86.00   1.00    2.50    --   16.99  57.00 -90.00   90
  2  ω    -49.00  30.00   1.00    2.50    --   16.99 -57.00   0.00   79
  3  ω    -13.00  21.00   1.00    2.50    --   16.99  77.00 120.00   34
  4  ω    -14.00  24.00   1.00    2.50    --   16.99  84.00 -10.00   38
  5  ω      4.00  29.00   1.00    2.50    --   16.99  38.00 -90.00   25
  6  ω     64.00  90.00   1.00    2.50    --   16.99  38.00 -90.00   26
  7  ω    -52.00  39.00   1.00    2.50    --   16.99 -57.00 120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119489000
_diffrn_orient_matrix_UB_12      -0.0564284000
_diffrn_orient_matrix_UB_13      0.0096260000
_diffrn_orient_matrix_UB_21      -0.0233282000
_diffrn_orient_matrix_UB_22      0.0008540000
_diffrn_orient_matrix_UB_23      -0.0264046000
_diffrn_orient_matrix_UB_31      0.0505948000
_diffrn_orient_matrix_UB_32      -0.0069041000
_diffrn_orient_matrix_UB_33      -0.0150720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11469
_reflns_number_total             15063
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         15063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.048
_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)+(0.0110P)²+0.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C26(H26), C21(H21), C45(H45), C7(H7), C66(H66), C24(H24),
 C17(H17), C19(H19), C30(H30), C23(H23), C14(H14), C22(H22), C8(H8), C16(H16),
 C52(H52), C89(H89), C46(H46), C88(H88), C41(H41), C27(H27), C67(H67), C77(H77),
  C87(H87), C90(H90), C76(H76), C53(H53), C49(H49), C69(H69), C48(H48),
 C91(H91), C68(H68), C40(H40), C29(H29), C43(H43), C75(H75), C70(H70), C42(H42),
  C55(H55), C15(H15), C54(H54), C38(H38), C57(H57), C59(H59), C73(H73),
 C33(H33), C79(H79), C74(H74), C83(H83), C60(H60), C62(H62), C34(H34), C82(H82),
  C36(H36), C61(H61), C35(H35), C80(H80), C81(H81)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C85(H85A,H85B,H85C), C78(H78A,H78B,
 H78C)
;
_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
Au4 Au 0.45157(2) 0.17111(2) 0.65843(2) 0.02042(7) Uani 1 1 d . . . . .
Au2 Au 0.500000 0.000000 0.000000 0.02310(9) Uani 1 2 d S . P . .
Au3 Au 0.62129(2) 0.30627(2) 0.33560(2) 0.02525(7) Uani 1 1 d . . . . .
Au1 Au 0.500000 0.500000 0.000000 0.03124(10) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0158(3) Uani 1 2 d S . P . .
Fe1 Fe 0.57172(6) 0.14778(7) 0.16795(4) 0.01526(19) Uani 1 1 d . . . . .
N1 N 0.5762(3) 0.0130(4) 0.2323(2) 0.0170(12) Uani 1 1 d . . . . .
N2 N 0.5437(3) 0.0836(4) 0.1052(2) 0.0209(12) Uani 1 1 d . . . . .
N7 N 0.7391(3) 0.0817(4) 0.1563(2) 0.0178(12) Uani 1 1 d . . . . .
N8 N 0.4068(3) 0.2038(4) 0.1892(2) 0.0255(13) Uani 1 1 d . . . . .
N4 N 0.6007(3) 0.2121(4) 0.2304(2) 0.0276(14) Uani 1 1 d . . . . .
N5 N 0.5935(4) 0.4157(4) 0.4402(2) 0.0262(13) Uani 1 1 d . . . . .
N9 N 0.6385(3) 0.4682(4) 0.5509(2) 0.0208(12) Uani 1 1 d . . . . .
N6 N 0.4838(3) 0.3594(4) 0.5542(2) 0.0236(13) Uani 1 1 d . . . . .
N3 N 0.5563(4) 0.2872(5) 0.1038(3) 0.0305(15) Uani 1 1 d . . . . .
C2 C 0.5285(4) 0.0524(5) 0.0663(3) 0.0238(15) Uani 1 1 d . . . . .
C4 C 0.6126(4) 0.2450(5) 0.2682(3) 0.0252(16) Uani 1 1 d . . . . .
C10 C 0.8926(4) -0.0742(4) 0.1538(3) 0.0168(14) Uani 1 1 d . . . . .
H10 H 0.919692 -0.147705 0.153634 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7820(4) -0.0213(4) 0.1543(3) 0.0202(14) Uani 1 1 d . . . . .
H11 H 0.734902 -0.059951 0.153183 0.024 Uiso 1 1 calc R U . . .
C9 C 0.9627(4) -0.0177(4) 0.1536(2) 0.0149(13) Uani 1 1 d . . . . .
C26 C 0.3601(4) 0.3014(5) 0.1996(3) 0.0257(15) Uani 1 1 d . . . . .
H26 H 0.401193 0.348614 0.192989 0.031 Uiso 1 1 calc R U . . .
C21 C 1.3013(5) -0.1856(5) 0.0492(3) 0.0314(17) Uani 1 1 d . . . . .
H21 H 1.377487 -0.212195 0.047079 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6553(4) 0.5440(5) 0.5717(3) 0.0277(16) Uani 1 1 d . . . . .
H45 H 0.606423 0.614855 0.560296 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8063(4) 0.1354(5) 0.1561(3) 0.0199(14) Uani 1 1 d . . . . .
H7 H 0.777054 0.208518 0.157002 0.024 Uiso 1 1 calc R U . . .
C66 C 0.7413(5) 0.7628(5) -0.0496(3) 0.0320(17) Uani 1 1 d . . . . .
H66 H 0.682273 0.772445 -0.073045 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0782(4) -0.1047(4) 0.0529(3) 0.0194(14) Uani 1 1 d . . . . .
H24 H 1.001982 -0.076510 0.052957 0.023 Uiso 1 1 calc R U . . .
C12 C 1.0827(4) -0.0694(4) 0.1529(3) 0.0157(13) Uani 1 1 d . . . . .
C18 C 1.2584(4) -0.1228(5) 0.1993(3) 0.0248(16) Uani 1 1 d . . . . .
C17 C 1.3188(5) -0.1348(5) 0.2499(3) 0.0306(17) Uani 1 1 d . . . . .
H17 H 1.395007 -0.162624 0.248196 0.037 Uiso 1 1 calc R U . . .
C19 C 1.3083(4) -0.1538(5) 0.1481(3) 0.0251(16) Uani 1 1 d . . . . .
H19 H 1.384525 -0.179111 0.145781 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3460(5) 0.1405(5) 0.1981(3) 0.0322(17) Uani 1 1 d . . . . .
H30 H 0.377398 0.071608 0.190760 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6132(4) 0.3732(5) 0.4024(3) 0.0244(15) Uani 1 1 d . . . . .
C20 C 1.2503(4) -0.1490(5) 0.1007(3) 0.0224(15) Uani 1 1 d . . . . .
C23 C 1.1304(4) -0.1425(5) 0.0057(3) 0.0273(16) Uani 1 1 d . . . . .
H23 H 1.090355 -0.141467 -0.026327 0.033 Uiso 1 1 calc R U . . .
C65 C 0.8024(5) 0.6602(5) -0.0212(3) 0.0308(17) Uani 1 1 d . . . . .
C13 C 1.1424(4) -0.0784(5) 0.2013(3) 0.0222(15) Uani 1 1 d . . . . .
C14 C 1.0959(4) -0.0498(5) 0.2553(3) 0.0222(15) Uani 1 1 d . . . . .
H14 H 1.020038 -0.019943 0.258225 0.027 Uiso 1 1 calc R U . . .
C22 C 1.2445(5) -0.1835(5) 0.0037(3) 0.0356(18) Uani 1 1 d . . . . .
H22 H 1.280507 -0.209416 -0.029614 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9172(4) 0.0894(4) 0.1547(2) 0.0171(13) Uani 1 1 d . . . . .
H8 H 0.961986 0.131026 0.154518 0.021 Uiso 1 1 calc R U . . .
C16 C 1.2697(4) -0.1074(5) 0.2999(3) 0.0296(16) Uani 1 1 d . . . . .
H16 H 1.311275 -0.117393 0.333340 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7915(4) 0.3890(5) 0.7584(3) 0.0285(16) Uani 1 1 d . . . . .
H52 H 0.733121 0.391007 0.737040 0.034 Uiso 1 1 calc R U . . .
C72 C 0.6669(5) -0.0073(6) 0.5370(4) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.1926(4) 0.2692(5) 0.2296(3) 0.0315(17) Uani 1 1 d . . . . .
C89 C 0.5003(5) 0.5496(6) 0.2198(4) 0.045(2) Uani 1 1 d . . . . .
H89 H 0.460332 0.503863 0.240302 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7377(4) 0.5257(6) 0.6079(3) 0.0336(18) Uani 1 1 d . . . . .
H46 H 0.745018 0.583320 0.620440 0.040 Uiso 1 1 calc R U . . .
C88 C 0.5400(5) 0.6012(6) 0.2517(3) 0.042(2) Uani 1 1 d . . . . .
H88 H 0.527890 0.590674 0.293896 0.050 Uiso 1 1 calc R U . . .
C25 C 1.1347(4) -0.1062(4) 0.1023(3) 0.0178(14) Uani 1 1 d . . . . .
C41 C -0.1817(5) 0.4033(5) 0.1344(3) 0.0336(18) Uani 1 1 d . . . . .
H41 H -0.239988 0.424114 0.108087 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2553(4) 0.3353(5) 0.2195(3) 0.0299(17) Uani 1 1 d . . . . .
H27 H 0.225722 0.404815 0.226323 0.036 Uiso 1 1 calc R U . . .
C67 C 0.7635(5) 0.8518(5) -0.0450(3) 0.0355(18) Uani 1 1 d . . . . .
H67 H 0.720357 0.921548 -0.065174 0.043 Uiso 1 1 calc R U . . .
C77 C 0.6275(5) -0.0393(6) 0.5943(4) 0.044(2) Uani 1 1 d . . . . .
H77 H 0.636376 -0.007273 0.624196 0.053 Uiso 1 1 calc R U . . .
C87 C 0.5976(5) 0.6685(5) 0.2207(3) 0.0367(19) Uani 1 1 d . . . . .
H87 H 0.624765 0.704277 0.241994 0.044 Uiso 1 1 calc R U . . .
C90 C 0.5186(5) 0.5646(6) 0.1591(4) 0.039(2) Uani 1 1 d . . . . .
H90 H 0.491481 0.528996 0.137617 0.047 Uiso 1 1 calc R U . . .
C76 C 0.5753(5) -0.1160(6) 0.6106(4) 0.055(2) Uani 1 1 d . . . . .
H76 H 0.548360 -0.135251 0.650415 0.066 Uiso 1 1 calc R U . . .
C53 C 0.7807(5) 0.3813(5) 0.8179(3) 0.0288(16) Uani 1 1 d . . . . .
H53 H 0.714610 0.378155 0.837637 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7103(5) 0.3697(5) 0.5678(3) 0.0361(18) Uani 1 1 d . . . . .
H49 H 0.702744 0.314217 0.553200 0.043 Uiso 1 1 calc R U . . .
C64 C 0.7788(5) 0.5620(5) -0.0288(3) 0.0415(19) Uani 1 1 d . . . . .
H64A H 0.716113 0.552990 -0.003853 0.062 Uiso 1 1 calc R U . . .
H64B H 0.841166 0.497778 -0.016199 0.062 Uiso 1 1 calc R U . . .
H64C H 0.764013 0.572536 -0.071035 0.062 Uiso 1 1 calc R U . . .
C69 C 0.9108(5) 0.7366(6) 0.0188(3) 0.0376(18) Uani 1 1 d . . . . .
H69 H 0.969807 0.727515 0.042092 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7951(5) 0.3448(5) 0.6055(3) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.842369 0.273177 0.617011 0.046 Uiso 1 1 calc R U . . .
C91 C 0.5760(5) 0.6308(6) 0.1291(3) 0.037(2) Uani 1 1 d . . . . .
H91 H 0.588300 0.640206 0.087008 0.044 Uiso 1 1 calc R U . . .
C68 C 0.8486(5) 0.8389(6) -0.0108(3) 0.0370(18) Uani 1 1 d . . . . .
H68 H 0.864600 0.899786 -0.007667 0.044 Uiso 1 1 calc R U . . .
C40 C -0.2014(5) 0.4099(5) 0.1914(3) 0.0356(19) Uani 1 1 d . . . . .
H40 H -0.273395 0.437247 0.204823 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2396(5) 0.1693(5) 0.2175(3) 0.0365(18) Uani 1 1 d . . . . .
H29 H 0.199455 0.121655 0.222434 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0099(4) 0.3343(5) 0.1497(3) 0.0307(17) Uani 1 1 d . . . . .
H43 H 0.081001 0.309968 0.134319 0.037 Uiso 1 1 calc R U . . .
C47 C 0.8113(5) 0.4238(6) 0.6266(3) 0.0349(18) Uani 1 1 d . . . . .
C75 C 0.5642(6) -0.1622(6) 0.5683(5) 0.063(3) Uani 1 1 d . . . . .
H75 H 0.528393 -0.214290 0.578507 0.076 Uiso 1 1 calc R U . . .
C50 C 0.9034(5) 0.4045(6) 0.6641(3) 0.0377(19) Uani 1 1 d . . . . .
C44 C -0.0061(4) 0.3374(5) 0.2109(3) 0.0306(17) Uani 1 1 d . . . . .
C70 C 0.8870(5) 0.6475(5) 0.0145(3) 0.0389(19) Uani 1 1 d . . . . .
H70 H 0.928315 0.577754 0.035910 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0784(4) 0.3060(5) 0.2514(3) 0.0342(18) Uani 1 1 d . . . . .
C42 C -0.0744(4) 0.3655(5) 0.1127(3) 0.0331(18) Uani 1 1 d . . . . .
H42 H -0.061722 0.362008 0.071981 0.040 Uiso 1 1 calc R U . . .
C86 C 0.6162(5) 0.6840(6) 0.1588(4) 0.0374(19) Uani 1 1 d . . . . .
C55 C 0.9608(5) 0.3805(5) 0.8237(3) 0.0333(17) Uani 1 1 d . . . . .
H55 H 1.017774 0.377498 0.846565 0.040 Uiso 1 1 calc R U . . .
C15 C 1.1560(5) -0.0637(5) 0.3029(3) 0.0335(17) Uani 1 1 d . . . . .
H15 H 1.121739 -0.044024 0.338198 0.040 Uiso 1 1 calc R U . . .
C56 C 0.9775(5) 0.3877(5) 0.7607(3) 0.0361(18) Uani 1 1 d . . . . .
C51 C 0.8906(5) 0.3944(5) 0.7265(3) 0.0344(18) Uani 1 1 d . . . . .
C54 C 0.8654(5) 0.3777(5) 0.8519(3) 0.0318(17) Uani 1 1 d . . . . .
H54 H 0.855876 0.373473 0.893729 0.038 Uiso 1 1 calc R U . . .
C39 C -0.1149(5) 0.3759(5) 0.2325(3) 0.0397(19) Uani 1 1 d . . . . .
C63 C 1.0053(5) 0.4012(7) 0.6367(3) 0.055(3) Uani 1 1 d . . . . .
C58 C 1.0923(5) 0.3920(7) 0.6717(3) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.0572(5) 0.3083(6) 0.3113(3) 0.047(2) Uani 1 1 d . . . . .
C38 C -0.1341(5) 0.3807(7) 0.2914(4) 0.058(3) Uani 1 1 d . . . . .
H38 H -0.206185 0.409169 0.304457 0.070 Uiso 1 1 calc R U . . .
C57 C 1.0763(5) 0.3868(6) 0.7323(3) 0.051(2) Uani 1 1 d . . . . .
H57 H 1.133846 0.382475 0.755161 0.061 Uiso 1 1 calc R U . . .
C59 C 1.1934(5) 0.3898(8) 0.6421(4) 0.081(4) Uani 1 1 d . . . . .
H59 H 1.252035 0.383940 0.664648 0.098 Uiso 1 1 calc R U . . .
C84 C 0.8691(6) -0.0598(10) 0.3601(4) 0.076(3) Uani 1 1 d . . . . .
C73 C 0.6553(5) -0.0571(7) 0.4942(4) 0.059(3) Uani 1 1 d . . . . .
H73 H 0.682116 -0.038106 0.454384 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1400(5) 0.2713(6) 0.3551(4) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.212985 0.246034 0.342699 0.070 Uiso 1 1 calc R U . . .
C79 C 0.8547(8) 0.0482(10) 0.3354(5) 0.098(5) Uani 1 1 d . . . . .
H79 H 0.811788 0.086819 0.300879 0.117 Uiso 1 1 calc R U . . .
C37 C -0.0528(5) 0.3456(7) 0.3325(3) 0.057(3) Uani 1 1 d . . . . .
C74 C 0.6039(6) -0.1355(7) 0.5101(5) 0.063(3) Uani 1 1 d . . . . .
H74 H 0.596315 -0.170038 0.481215 0.076 Uiso 1 1 calc R U . . .
C71 C 0.7178(6) 0.0796(6) 0.5210(4) 0.071(3) Uani 1 1 d . . . . .
H71A H 0.662732 0.148533 0.521337 0.107 Uiso 1 1 calc R U . . .
H71B H 0.751007 0.083215 0.480824 0.107 Uiso 1 1 calc R U . . .
H71C H 0.772795 0.063880 0.550426 0.107 Uiso 1 1 calc R U . . .
C85 C 0.6798(6) 0.7551(6) 0.1275(4) 0.067(3) Uani 1 1 d . . . . .
H85A H 0.650249 0.824115 0.137862 0.100 Uiso 1 1 calc R U . . .
H85B H 0.676275 0.766655 0.083907 0.100 Uiso 1 1 calc R U . . .
H85C H 0.754793 0.721295 0.139979 0.100 Uiso 1 1 calc R U . . .
C83 C 0.9314(6) -0.1138(8) 0.4112(4) 0.062(3) Uani 1 1 d . . . . .
H83 H 0.940316 -0.187599 0.428377 0.074 Uiso 1 1 calc R U . . .
C60 C 1.2068(5) 0.3960(8) 0.5826(4) 0.097(4) Uani 1 1 d . . . . .
H60 H 1.274240 0.395659 0.563557 0.116 Uiso 1 1 calc R U . . .
C62 C 1.0231(5) 0.4074(7) 0.5745(4) 0.072(3) Uani 1 1 d . . . . .
H62 H 0.965614 0.414578 0.550634 0.086 Uiso 1 1 calc R U . . .
C34 C 0.1170(6) 0.2716(7) 0.4136(4) 0.078(3) Uani 1 1 d . . . . .
H34 H 0.173563 0.246406 0.441471 0.094 Uiso 1 1 calc R U . . .
C82 C 0.9802(7) -0.0630(8) 0.4376(4) 0.070(3) Uani 1 1 d . . . . .
H82 H 1.023132 -0.101284 0.472099 0.084 Uiso 1 1 calc R U . . .
C36 C -0.0722(6) 0.3450(8) 0.3937(4) 0.076(3) Uani 1 1 d . . . . .
H36 H -0.144312 0.370409 0.407436 0.092 Uiso 1 1 calc R U . . .
C61 C 1.1207(5) 0.4031(8) 0.5485(4) 0.091(4) Uani 1 1 d . . . . .
H61 H 1.131615 0.404899 0.507012 0.109 Uiso 1 1 calc R U . . .
C35 C 0.0079(6) 0.3096(8) 0.4337(4) 0.085(3) Uani 1 1 d . . . . .
H35 H -0.008077 0.310003 0.474684 0.103 Uiso 1 1 calc R U . . .
C78 C 0.8216(7) -0.1155(10) 0.3304(4) 0.135(5) Uani 1 1 d . . . . .
H78A H 0.763908 -0.062897 0.304083 0.202 Uiso 1 1 calc R U . . .
H78B H 0.792120 -0.164760 0.360879 0.202 Uiso 1 1 calc R U . . .
H78C H 0.876948 -0.156159 0.306421 0.202 Uiso 1 1 calc R U . . .
C80 C 0.9043(11) 0.0986(10) 0.3622(5) 0.131(7) Uani 1 1 d . . . . .
H80 H 0.895844 0.172306 0.345145 0.157 Uiso 1 1 calc R U . . .
C1 C 0.5690(4) -0.0556(5) 0.2726(3) 0.0208(15) Uani 1 1 d . . . . .
C6 C 0.4751(4) 0.2885(5) 0.5912(3) 0.0196(14) Uani 1 1 d . . . . .
C3 C 0.5371(5) 0.3628(6) 0.0672(3) 0.0306(19) Uani 1 1 d . . . . .
C81 C 0.9658(9) 0.0447(10) 0.4129(5) 0.098(4) Uani 1 1 d . . . . .
H81 H 0.997938 0.081513 0.430694 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 C1 1.983(7) 2_656 ?
Au4 C6 1.991(7) . ?
Au2 C2 1.981(6) 2_655 ?
Au2 C2 1.981(6) . ?
Au3 C4 1.994(7) . ?
Au3 C5 1.979(6) . ?
Au1 C3 2.032(8) 2_665 ?
Au1 C3 2.032(8) . ?
Fe2 N5 2.079(5) 2_666 ?
Fe2 N5 2.079(5) . ?
Fe2 N9 2.141(5) 2_666 ?
Fe2 N9 2.141(5) . ?
Fe2 N6 2.056(5) . ?
Fe2 N6 2.056(5) 2_666 ?
Fe1 N1 2.016(5) . ?
Fe1 N2 2.015(5) . ?
Fe1 N7 2.108(4) . ?
Fe1 N8 2.105(4) . ?
Fe1 N4 2.015(5) . ?
Fe1 N3 2.035(6) . ?
N1 C1 1.151(7) . ?
N2 C2 1.158(6) . ?
N7 C11 1.344(6) . ?
N7 C7 1.331(7) . ?
N8 C26 1.347(7) . ?
N8 C30 1.334(7) . ?
N4 C4 1.134(7) . ?
N5 C5 1.141(6) . ?
N9 C45 1.346(7) . ?
N9 C49 1.343(7) . ?
N6 C6 1.134(7) . ?
N3 C3 1.114(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C10 C9 1.393(7) . ?
C11 H11 0.9500 . ?
C9 C12 1.504(7) . ?
C9 C8 1.393(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.433(8) . ?
C21 C22 1.348(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.360(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.379(8) . ?
C66 C67 1.381(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.358(7) . ?
C24 C25 1.425(7) . ?
C12 C13 1.394(7) . ?
C12 C25 1.419(7) . ?
C18 C17 1.429(8) . ?
C18 C19 1.392(8) . ?
C18 C13 1.448(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.346(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(8) . ?
C20 C25 1.441(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.422(7) . ?
C65 C64 1.539(8) . ?
C65 C70 1.398(8) . ?
C13 C14 1.425(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(8) . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.421(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.347(8) . ?
C52 C51 1.446(8) . ?
C72 C77 1.383(10) . ?
C72 C73 1.394(9) . ?
C72 C71 1.502(9) . ?
C28 C27 1.382(8) . ?
C28 C29 1.392(8) . ?
C28 C31 1.500(8) . ?
C89 H89 0.9500 . ?
C89 C88 1.394(9) . ?
C89 C90 1.370(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(8) . ?
C88 H88 0.9500 . ?
C88 C87 1.393(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.338(8) . ?
C41 C42 1.423(7) . ?
C27 H27 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.380(8) . ?
C77 H77 0.9500 . ?
C77 C76 1.393(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.395(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.374(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.348(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.418(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.388(9) . ?
C69 C70 1.392(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(9) . ?
C91 H91 0.9500 . ?
C91 C86 1.380(9) . ?
C68 H68 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.437(8) . ?
C29 H29 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.418(9) . ?
C43 C42 1.359(8) . ?
C47 C50 1.480(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.388(11) . ?
C50 C51 1.410(9) . ?
C50 C63 1.418(8) . ?
C44 C31 1.413(8) . ?
C44 C39 1.440(8) . ?
C70 H70 0.9500 . ?
C31 C32 1.391(9) . ?
C42 H42 0.9500 . ?
C86 C85 1.489(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.432(9) . ?
C55 C54 1.363(8) . ?
C15 H15 0.9500 . ?
C56 C51 1.429(9) . ?
C56 C57 1.396(8) . ?
C54 H54 0.9500 . ?
C39 C38 1.376(9) . ?
C63 C58 1.429(9) . ?
C63 C62 1.417(9) . ?
C58 C57 1.380(9) . ?
C58 C59 1.429(9) . ?
C32 C33 1.438(9) . ?
C32 C37 1.449(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(9) . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.352(10) . ?
C84 C79 1.387(14) . ?
C84 C83 1.395(10) . ?
C84 C78 1.468(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.405(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.386(16) . ?
C37 C36 1.409(10) . ?
C74 H74 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C82 1.377(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.416(11) . ?
C62 H62 0.9500 . ?
C62 C61 1.353(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.431(10) . ?
C82 H82 0.9500 . ?
C82 C81 1.383(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.354(10) . ?
C61 H61 0.9500 . ?
C35 H35 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.381(13) . ?
C81 H81 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 Au4 C6 177.9(2) 2_656 . ?
C2 Au2 C2 180.0 . 2_655 ?
C5 Au3 C4 173.9(2) . . ?
C3 Au1 C3 180.0 2_665 . ?
N5 Fe2 N5 180.0(2) . 2_666 ?
N5 Fe2 N9 88.90(18) 2_666 . ?
N5 Fe2 N9 88.90(18) . 2_666 ?
N5 Fe2 N9 91.10(18) . . ?
N5 Fe2 N9 91.10(18) 2_666 2_666 ?
N9 Fe2 N9 180.0 . 2_666 ?
N6 Fe2 N5 89.45(19) . . ?
N6 Fe2 N5 90.55(19) . 2_666 ?
N6 Fe2 N5 89.46(19) 2_666 2_666 ?
N6 Fe2 N5 90.55(19) 2_666 . ?
N6 Fe2 N9 87.27(19) 2_666 2_666 ?
N6 Fe2 N9 87.27(19) . . ?
N6 Fe2 N9 92.73(19) . 2_666 ?
N6 Fe2 N9 92.73(19) 2_666 . ?
N6 Fe2 N6 180.0 . 2_666 ?
N1 Fe1 N7 88.29(18) . . ?
N1 Fe1 N8 86.27(18) . . ?
N1 Fe1 N3 176.16(18) . . ?
N2 Fe1 N1 90.56(19) . . ?
N2 Fe1 N7 91.19(17) . . ?
N2 Fe1 N8 91.76(18) . . ?
N2 Fe1 N4 179.6(2) . . ?
N2 Fe1 N3 89.1(2) . . ?
N8 Fe1 N7 173.8(2) . . ?
N4 Fe1 N1 89.7(2) . . ?
N4 Fe1 N7 88.48(17) . . ?
N4 Fe1 N8 88.59(18) . . ?
N4 Fe1 N3 90.6(2) . . ?
N3 Fe1 N7 95.54(19) . . ?
N3 Fe1 N8 89.9(2) . . ?
C1 N1 Fe1 171.5(4) . . ?
C2 N2 Fe1 175.6(5) . . ?
C11 N7 Fe1 119.8(4) . . ?
C7 N7 Fe1 122.3(4) . . ?
C7 N7 C11 117.6(4) . . ?
C26 N8 Fe1 121.7(4) . . ?
C30 N8 Fe1 121.2(4) . . ?
C30 N8 C26 116.8(5) . . ?
C4 N4 Fe1 175.2(5) . . ?
C5 N5 Fe2 158.4(5) . . ?
C45 N9 Fe2 122.1(4) . . ?
C49 N9 Fe2 122.1(4) . . ?
C49 N9 C45 115.6(6) . . ?
C6 N6 Fe2 169.3(5) . . ?
C3 N3 Fe1 172.1(6) . . ?
N2 C2 Au2 179.1(5) . . ?
N4 C4 Au3 175.6(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
N7 C11 C10 123.0(5) . . ?
N7 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C10 C9 C12 122.0(5) . . ?
C10 C9 C8 117.2(5) . . ?
C8 C9 C12 120.8(5) . . ?
N8 C26 H26 118.7 . . ?
N8 C26 C27 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C22 C21 C20 122.1(5) . . ?
N9 C45 H45 117.9 . . ?
N9 C45 C46 124.2(6) . . ?
C46 C45 H45 117.9 . . ?
N7 C7 H7 118.5 . . ?
N7 C7 C8 123.0(5) . . ?
C8 C7 H7 118.5 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.8(6) . . ?
C67 C66 H66 119.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
C13 C12 C9 119.8(5) . . ?
C13 C12 C25 120.4(5) . . ?
C25 C12 C9 119.8(5) . . ?
C17 C18 C13 119.5(5) . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 C13 118.9(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(5) . . ?
C20 C19 H19 119.0 . . ?
N8 C30 H30 118.0 . . ?
N8 C30 C29 124.0(6) . . ?
C29 C30 H30 118.0 . . ?
N5 C5 Au3 170.5(5) . . ?
C21 C20 C25 118.1(5) . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 C25 119.8(5) . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C66 C65 C64 121.0(6) . . ?
C66 C65 C70 118.4(6) . . ?
C70 C65 C64 120.6(6) . . ?
C12 C13 C18 119.9(5) . . ?
C12 C13 C14 123.8(5) . . ?
C14 C13 C18 116.3(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 H14 118.7 . . ?
C21 C22 C23 119.7(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C53 C52 H52 119.5 . . ?
C53 C52 C51 121.0(6) . . ?
C51 C52 H52 119.5 . . ?
C77 C72 C73 117.4(7) . . ?
C77 C72 C71 121.2(7) . . ?
C73 C72 C71 121.4(8) . . ?
C27 C28 C29 117.0(5) . . ?
C27 C28 C31 120.7(6) . . ?
C29 C28 C31 122.3(6) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C90 C89 C88 120.3(8) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C89 C88 H88 120.6 . . ?
C87 C88 C89 118.8(7) . . ?
C87 C88 H88 120.6 . . ?
C24 C25 C20 117.8(5) . . ?
C12 C25 C24 123.2(5) . . ?
C12 C25 C20 119.0(5) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(6) . . ?
C68 C67 H67 120.1 . . ?
C72 C77 H77 118.3 . . ?
C72 C77 C76 123.3(7) . . ?
C76 C77 H77 118.3 . . ?
C88 C87 H87 119.5 . . ?
C88 C87 C86 121.0(7) . . ?
C86 C87 H87 119.5 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.2(7) . . ?
C91 C90 H90 119.9 . . ?
C77 C76 H76 121.0 . . ?
C75 C76 C77 118.0(8) . . ?
C75 C76 H76 121.0 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.7(6) . . ?
C54 C53 H53 119.1 . . ?
N9 C49 H49 118.3 . . ?
N9 C49 C48 123.3(6) . . ?
C48 C49 H49 118.3 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(6) . . ?
C70 C69 H69 119.9 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C86 121.4(7) . . ?
C86 C91 H91 119.3 . . ?
C67 C68 C69 119.7(6) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.7(6) . . ?
C39 C40 H40 119.7 . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(6) . . ?
C46 C47 C50 120.8(7) . . ?
C48 C47 C46 115.6(6) . . ?
C48 C47 C50 123.4(6) . . ?
C76 C75 H75 119.2 . . ?
C76 C75 C74 121.6(8) . . ?
C74 C75 H75 119.2 . . ?
C51 C50 C47 121.1(6) . . ?
C51 C50 C63 119.0(6) . . ?
C63 C50 C47 119.8(6) . . ?
C43 C44 C39 117.9(6) . . ?
C31 C44 C43 123.8(6) . . ?
C31 C44 C39 118.3(6) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 C65 120.2(6) . . ?
C69 C70 H70 119.9 . . ?
C44 C31 C28 119.5(6) . . ?
C32 C31 C28 119.6(6) . . ?
C32 C31 C44 120.9(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C87 C86 C85 119.4(7) . . ?
C91 C86 C87 118.3(7) . . ?
C91 C86 C85 122.4(8) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.9(6) . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C51 C56 C55 118.7(6) . . ?
C57 C56 C55 121.8(6) . . ?
C57 C56 C51 119.5(7) . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 C56 120.1(6) . . ?
C56 C51 C52 117.7(6) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C40 C39 C44 118.9(7) . . ?
C38 C39 C40 121.3(6) . . ?
C38 C39 C44 119.8(6) . . ?
C50 C63 C58 120.2(7) . . ?
C62 C63 C50 121.0(7) . . ?
C62 C63 C58 118.8(6) . . ?
C57 C58 C63 119.6(6) . . ?
C57 C58 C59 122.1(7) . . ?
C59 C58 C63 118.2(7) . . ?
C31 C32 C33 123.0(6) . . ?
C31 C32 C37 120.0(6) . . ?
C33 C32 C37 117.0(7) . . ?
C39 C38 H38 118.7 . . ?
C39 C38 C37 122.7(7) . . ?
C37 C38 H38 118.7 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(7) . . ?
C58 C57 H57 119.3 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(8) . . ?
C60 C59 H59 119.5 . . ?
C79 C84 C83 119.3(11) . . ?
C79 C84 C78 119.1(10) . . ?
C83 C84 C78 121.5(12) . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 119.9(8) . . ?
C74 C73 H73 120.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(7) . . ?
C34 C33 H33 119.1 . . ?
C84 C79 H79 120.7 . . ?
C80 C79 C84 118.5(11) . . ?
C80 C79 H79 120.7 . . ?
C38 C37 C32 118.2(7) . . ?
C38 C37 C36 123.0(7) . . ?
C36 C37 C32 118.8(7) . . ?
C75 C74 C73 119.7(8) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C83 H83 119.1 . . ?
C82 C83 C84 121.7(10) . . ?
C82 C83 H83 119.1 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.3(7) . . ?
C61 C60 H60 119.9 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.0(8) . . ?
C61 C62 H62 119.5 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(8) . . ?
C35 C34 H34 119.8 . . ?
C83 C82 H82 120.6 . . ?
C83 C82 C81 118.9(10) . . ?
C81 C82 H82 120.6 . . ?
C37 C36 H36 118.7 . . ?
C35 C36 C37 122.6(7) . . ?
C35 C36 H36 118.7 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(8) . . ?
C62 C61 H61 119.7 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(9) . . ?
C36 C35 H35 120.3 . . ?
C84 C78 H78A 109.5 . . ?
C84 C78 H78B 109.5 . . ?
C84 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.9(14) . . ?
C81 C80 H80 119.1 . . ?
N1 C1 Au4 177.1(5) . 2_656 ?
N6 C6 Au4 176.0(5) . . ?
N3 C3 Au1 179.0(6) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 C82 119.7(12) . . ?
C80 C81 H81 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N9 C45 C46 175.0(5) . . . . ?
Fe2 N9 C49 C48 -173.7(5) . . . . ?
Fe1 N7 C11 C10 -172.2(4) . . . . ?
Fe1 N7 C7 C8 173.2(4) . . . . ?
Fe1 N8 C26 C27 -173.2(5) . . . . ?
Fe1 N8 C30 C29 173.9(5) . . . . ?
N7 C7 C8 C9 -0.2(9) . . . . ?
N8 C26 C27 C28 -0.1(10) . . . . ?
N8 C30 C29 C28 -1.2(11) . . . . ?
N9 C45 C46 C47 -0.7(10) . . . . ?
N9 C49 C48 C47 -1.9(11) . . . . ?
C10 C9 C12 C13 -116.6(6) . . . . ?
C10 C9 C12 C25 65.1(8) . . . . ?
C10 C9 C8 C7 0.2(8) . . . . ?
C11 N7 C7 C8 -0.8(9) . . . . ?
C11 C10 C9 C12 -179.8(5) . . . . ?
C11 C10 C9 C8 0.8(8) . . . . ?
C9 C10 C11 N7 -1.9(9) . . . . ?
C9 C12 C13 C18 -176.6(5) . . . . ?
C9 C12 C13 C14 5.8(9) . . . . ?
C9 C12 C25 C24 -5.1(8) . . . . ?
C9 C12 C25 C20 175.9(5) . . . . ?
C26 N8 C30 C29 -0.4(10) . . . . ?
C21 C20 C25 C24 1.1(8) . . . . ?
C21 C20 C25 C12 -179.9(5) . . . . ?
C45 N9 C49 C48 1.9(9) . . . . ?
C45 C46 C47 C48 0.7(10) . . . . ?
C45 C46 C47 C50 177.7(6) . . . . ?
C7 N7 C11 C10 1.9(9) . . . . ?
C66 C65 C70 C69 -2.7(10) . . . . ?
C66 C67 C68 C69 -0.4(10) . . . . ?
C24 C23 C22 C21 0.4(10) . . . . ?
C12 C9 C8 C7 -179.2(5) . . . . ?
C12 C13 C14 C15 177.1(6) . . . . ?
C18 C17 C16 C15 -1.3(10) . . . . ?
C18 C19 C20 C21 -177.0(6) . . . . ?
C18 C19 C20 C25 2.9(9) . . . . ?
C18 C13 C14 C15 -0.5(9) . . . . ?
C17 C18 C19 C20 175.7(6) . . . . ?
C17 C18 C13 C12 -178.1(6) . . . . ?
C17 C18 C13 C14 -0.4(8) . . . . ?
C17 C16 C15 C14 0.4(10) . . . . ?
C19 C18 C17 C16 -178.1(6) . . . . ?
C19 C18 C13 C12 1.2(9) . . . . ?
C19 C18 C13 C14 179.0(6) . . . . ?
C19 C20 C25 C24 -178.9(6) . . . . ?
C19 C20 C25 C12 0.2(8) . . . . ?
C30 N8 C26 C27 1.1(9) . . . . ?
C20 C21 C22 C23 1.0(10) . . . . ?
C23 C24 C25 C12 -178.7(6) . . . . ?
C23 C24 C25 C20 0.3(9) . . . . ?
C65 C66 C67 C68 -0.3(10) . . . . ?
C13 C12 C25 C24 176.5(6) . . . . ?
C13 C12 C25 C20 -2.4(8) . . . . ?
C13 C18 C17 C16 1.2(9) . . . . ?
C13 C18 C19 C20 -3.6(9) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C22 C21 C20 C19 178.2(6) . . . . ?
C22 C21 C20 C25 -1.7(9) . . . . ?
C8 C9 C12 C13 62.8(8) . . . . ?
C8 C9 C12 C25 -115.6(6) . . . . ?
C52 C53 C54 C55 -1.1(9) . . . . ?
C72 C77 C76 C75 0.9(12) . . . . ?
C72 C73 C74 C75 0.5(12) . . . . ?
C28 C31 C32 C33 -3.4(11) . . . . ?
C28 C31 C32 C37 178.8(6) . . . . ?
C89 C88 C87 C86 -0.3(9) . . . . ?
C89 C90 C91 C86 -0.2(10) . . . . ?
C46 C47 C50 C51 79.8(9) . . . . ?
C46 C47 C50 C63 -97.1(9) . . . . ?
C88 C89 C90 C91 -0.2(10) . . . . ?
C88 C87 C86 C91 -0.1(9) . . . . ?
C88 C87 C86 C85 -178.9(6) . . . . ?
C25 C24 C23 C22 -1.1(9) . . . . ?
C25 C12 C13 C18 1.7(9) . . . . ?
C25 C12 C13 C14 -175.8(6) . . . . ?
C41 C40 C39 C44 1.7(10) . . . . ?
C41 C40 C39 C38 -179.0(7) . . . . ?
C27 C28 C29 C30 2.0(10) . . . . ?
C27 C28 C31 C44 104.5(8) . . . . ?
C27 C28 C31 C32 -75.8(9) . . . . ?
C67 C66 C65 C64 -177.8(6) . . . . ?
C67 C66 C65 C70 1.8(10) . . . . ?
C77 C72 C73 C74 0.8(11) . . . . ?
C77 C76 C75 C74 0.5(12) . . . . ?
C90 C89 C88 C87 0.4(10) . . . . ?
C90 C91 C86 C87 0.4(9) . . . . ?
C90 C91 C86 C85 179.2(6) . . . . ?
C76 C75 C74 C73 -1.2(13) . . . . ?
C53 C52 C51 C50 -178.8(7) . . . . ?
C53 C52 C51 C56 1.9(10) . . . . ?
C49 N9 C45 C46 -0.6(9) . . . . ?
C49 C48 C47 C46 0.5(10) . . . . ?
C49 C48 C47 C50 -176.4(6) . . . . ?
C64 C65 C70 C69 177.0(6) . . . . ?
C48 C47 C50 C51 -103.4(9) . . . . ?
C48 C47 C50 C63 79.6(10) . . . . ?
C68 C69 C70 C65 2.0(11) . . . . ?
C40 C41 C42 C43 0.7(10) . . . . ?
C40 C39 C38 C37 178.0(7) . . . . ?
C29 C28 C27 C26 -1.4(10) . . . . ?
C29 C28 C31 C44 -74.2(9) . . . . ?
C29 C28 C31 C32 105.5(8) . . . . ?
C43 C44 C31 C28 1.4(10) . . . . ?
C43 C44 C31 C32 -178.3(7) . . . . ?
C43 C44 C39 C40 -0.4(9) . . . . ?
C43 C44 C39 C38 -179.8(7) . . . . ?
C47 C50 C51 C52 7.6(11) . . . . ?
C47 C50 C51 C56 -173.1(6) . . . . ?
C47 C50 C63 C58 174.6(7) . . . . ?
C47 C50 C63 C62 -5.2(12) . . . . ?
C50 C63 C58 C57 -0.3(13) . . . . ?
C50 C63 C58 C59 -179.5(8) . . . . ?
C50 C63 C62 C61 -179.3(8) . . . . ?
C44 C43 C42 C41 0.6(10) . . . . ?
C44 C31 C32 C33 176.3(6) . . . . ?
C44 C31 C32 C37 -1.5(11) . . . . ?
C44 C39 C38 C37 -2.7(12) . . . . ?
C70 C69 C68 C67 -0.5(11) . . . . ?
C31 C28 C27 C26 179.8(6) . . . . ?
C31 C28 C29 C30 -179.3(6) . . . . ?
C31 C44 C39 C40 178.9(6) . . . . ?
C31 C44 C39 C38 -0.5(10) . . . . ?
C31 C32 C33 C34 -178.1(8) . . . . ?
C31 C32 C37 C38 -1.6(12) . . . . ?
C31 C32 C37 C36 178.7(8) . . . . ?
C42 C41 C40 C39 -1.8(10) . . . . ?
C42 C43 C44 C31 -180.0(6) . . . . ?
C42 C43 C44 C39 -0.7(10) . . . . ?
C55 C56 C51 C52 -2.4(10) . . . . ?
C55 C56 C51 C50 178.3(6) . . . . ?
C55 C56 C57 C58 178.9(7) . . . . ?
C56 C55 C54 C53 0.5(10) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C51 C50 C63 C58 -2.5(12) . . . . ?
C51 C50 C63 C62 177.8(8) . . . . ?
C51 C56 C57 C58 -0.1(11) . . . . ?
C54 C55 C56 C51 1.3(10) . . . . ?
C54 C55 C56 C57 -177.7(6) . . . . ?
C39 C44 C31 C28 -177.8(6) . . . . ?
C39 C44 C31 C32 2.5(10) . . . . ?
C39 C38 C37 C32 3.7(13) . . . . ?
C39 C38 C37 C36 -176.6(9) . . . . ?
C63 C50 C51 C52 -175.4(7) . . . . ?
C63 C50 C51 C56 3.9(11) . . . . ?
C63 C58 C57 C56 1.6(13) . . . . ?
C63 C58 C59 C60 -0.2(15) . . . . ?
C63 C62 C61 C60 -2.1(15) . . . . ?
C58 C63 C62 C61 0.9(14) . . . . ?
C58 C59 C60 C61 -1.0(17) . . . . ?
C32 C33 C34 C35 -0.2(14) . . . . ?
C32 C37 C36 C35 -0.9(15) . . . . ?
C38 C37 C36 C35 179.4(9) . . . . ?
C57 C56 C51 C52 176.6(6) . . . . ?
C57 C56 C51 C50 -2.7(11) . . . . ?
C57 C58 C59 C60 -179.4(10) . . . . ?
C59 C58 C57 C56 -179.2(8) . . . . ?
C59 C60 C61 C62 2.2(16) . . . . ?
C84 C79 C80 C81 -1.0(17) . . . . ?
C84 C83 C82 C81 0.8(13) . . . . ?
C73 C72 C77 C76 -1.5(11) . . . . ?
C33 C32 C37 C38 -179.4(7) . . . . ?
C33 C32 C37 C36 0.8(12) . . . . ?
C33 C34 C35 C36 0.2(15) . . . . ?
C79 C84 C83 C82 -0.8(12) . . . . ?
C79 C80 C81 C82 1.0(17) . . . . ?
C37 C32 C33 C34 -0.3(13) . . . . ?
C37 C36 C35 C34 0.3(16) . . . . ?
C71 C72 C77 C76 177.0(6) . . . . ?
C71 C72 C73 C74 -177.7(7) . . . . ?
C83 C84 C79 C80 0.9(14) . . . . ?
C83 C82 C81 C80 -0.9(15) . . . . ?
C62 C63 C58 C57 179.5(8) . . . . ?
C62 C63 C58 C59 0.3(13) . . . . ?
C78 C84 C79 C80 -176.9(9) . . . . ?
C78 C84 C83 C82 176.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.930
####################################################################### 
# 
# 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_rt599_panaubrbz_260k
_database_code_depnum_ccdc_archive 'CCDC 2166368'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_rt599_panaubrbz_260k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02062 Ang.
RESPONSE: This alert is related to the inherent loss of diffraction quality at elevate temperatures and HS states 
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.3[BrC6H5]'
_chemical_formula_sum            'C42 H26 Au2 Fe N6'
_chemical_formula_weight         1064.47
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, 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+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.6751(7)
_cell_length_b                   22.7556(9)
_cell_length_c                   14.9439(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4990.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      25.2200
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   0.577
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    6.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6704
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.739
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  49.00   1.00   10.00    --  -15.98  38.00  60.00   40
  2  ω     35.00  86.00   1.00   10.00    --   16.99  57.00 -30.00   51
  3  ω    -15.00  36.00   1.00   10.00    --   16.99  77.00-180.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182116000
_diffrn_orient_matrix_UB_12      -0.0186819000
_diffrn_orient_matrix_UB_13      -0.0334624000
_diffrn_orient_matrix_UB_21      -0.0133368000
_diffrn_orient_matrix_UB_22      0.0249920000
_diffrn_orient_matrix_UB_23      -0.0252453000
_diffrn_orient_matrix_UB_31      0.0427776000
_diffrn_orient_matrix_UB_32      -0.0001799000
_diffrn_orient_matrix_UB_33      -0.0220913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.468
_reflns_Friedel_fraction_full    0.548
_reflns_Friedel_fraction_max     0.438
_reflns_number_gt                3236
_reflns_number_total             3880
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.593(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+33.4847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1722
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -1(10)
 2(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C18) = Uanis(C19) = Uanis(C16) = Uanis(C17) = Uanis(C15) =
Uanis(C21) = Uanis(C8) = Uanis(C9) = Uanis(C14) = Uanis(C13) = Uanis(C12) =
Uanis(C11) = Uanis(C10)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C13(H13), C12(H12), C11(H11), C10(H10),
 C20(H20), C19(H19), C18(H18), C17(H17), C15(H15)
4.b Fitted hexagon refined as free rotating group:
 N3(C7,C6,C5,C4,C3), C9(C14,C13,C12,C11,C10), C21(C20,C19,C18,C17,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 -1.00721(5) -0.22689(3) -0.81088(2) 0.0365(3) Uani 1 1 d . . . . .
Fe1 Fe -0.750000 -0.250000 -0.5718(3) 0.0215(6) Uani 1 2 d S T P . .
N3 N -0.7191(6) -0.1532(3) -0.5772(9) 0.025(3) Uani 1 1 d G . . . .
C7 C -0.6311(5) -0.1311(4) -0.5848(8) 0.033(4) Uani 1 1 d G . . . .
H7 H -0.580772 -0.157226 -0.588188 0.040 Uiso 1 1 calc R U . . .
C6 C -0.6168(6) -0.0707(4) -0.5874(9) 0.035(4) Uani 1 1 d G . . . .
H6 H -0.556709 -0.055615 -0.592639 0.042 Uiso 1 1 calc R U . . .
C5 C -0.6905(8) -0.0325(3) -0.5825(11) 0.052(6) Uani 1 1 d G . . . .
C4 C -0.7785(6) -0.0546(4) -0.5748(12) 0.045(4) Uani 1 1 d G . . . .
H4 H -0.828798 -0.028415 -0.571451 0.054 Uiso 1 1 calc R U . . .
C3 C -0.7927(5) -0.1149(4) -0.5722(10) 0.040(4) Uani 1 1 d G . . . .
H3 H -0.852862 -0.130027 -0.567000 0.048 Uiso 1 1 calc R U . . .
C2 C -1.1025(15) -0.2326(9) -0.9200(18) 0.045(6) Uani 1 1 d . . . . .
C1 C -0.9050(14) -0.2290(7) -0.7262(13) 0.031(4) Uani 1 1 d . . . . .
N1 N -0.8463(14) -0.2384(8) -0.6752(13) 0.050(5) Uani 1 1 d . . . . .
N2 N -1.1479(13) -0.2356(7) -0.9739(14) 0.042(4) Uani 1 1 d . . . . .
C8 C -0.6668(19) 0.0337(10) -0.582(2) 0.080(2) Uani 1 1 d . . . . .
C9 C -0.6886(13) 0.0615(7) -0.6720(11) 0.080(2) Uani 1 1 d G . . . .
C14 C -0.6660(12) 0.1207(7) -0.6775(11) 0.080(2) Uani 1 1 d G . . . .
C13 C -0.6878(12) 0.1526(5) -0.7539(13) 0.080(2) Uani 1 1 d G . . . .
H13 H -0.672338 0.193037 -0.757685 0.095 Uiso 1 1 calc R U . . .
C12 C -0.7323(11) 0.1253(7) -0.8247(11) 0.080(2) Uani 1 1 d G . . . .
H12 H -0.747204 0.147090 -0.876927 0.095 Uiso 1 1 calc R U . . .
C11 C -0.7549(11) 0.0661(7) -0.8192(11) 0.080(2) Uani 1 1 d G . . . .
H11 H -0.785305 0.047425 -0.867623 0.095 Uiso 1 1 calc R U . . .
C10 C -0.7331(13) 0.0342(5) -0.7429(13) 0.080(2) Uani 1 1 d G . . . .
H10 H -0.748541 -0.006295 -0.739076 0.095 Uiso 1 1 calc R U . . .
C21 C -0.6316(14) 0.0611(7) -0.5168(11) 0.080(2) Uani 1 1 d G . . . .
C20 C -0.6061(13) 0.0317(5) -0.4393(13) 0.080(2) Uani 1 1 d G . . . .
H20 H -0.617215 -0.009285 -0.433728 0.095 Uiso 1 1 calc R U . . .
C19 C -0.5643(12) 0.0622(7) -0.3699(10) 0.080(2) Uani 1 1 d G . . . .
H19 H -0.546807 0.042015 -0.316953 0.095 Uiso 1 1 calc R U . . .
C18 C -0.5480(12) 0.1221(7) -0.3781(11) 0.080(2) Uani 1 1 d G . . . .
H18 H -0.519377 0.142911 -0.330693 0.095 Uiso 1 1 calc R U . . .
C17 C -0.5735(13) 0.1515(5) -0.4556(13) 0.080(2) Uani 1 1 d G . . . .
H17 H -0.562355 0.192508 -0.461207 0.095 Uiso 1 1 calc R U . . .
C16 C -0.6153(14) 0.1211(7) -0.5250(11) 0.080(2) Uani 1 1 d G . . . .
C15 C -0.6318(19) 0.1516(11) -0.602(2) 0.080(2) Uani 1 1 d . . . . .
H15 H -0.620648 0.192679 -0.605223 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 2.15(3) . ?
Au1 C1 1.96(2) . ?
Fe1 N3 2.251(6) . ?
Fe1 N3 2.251(6) 6_345 ?
Fe1 N1 2.11(2) . ?
Fe1 N1 2.11(2) 6_345 ?
Fe1 N2 2.12(2) 7_545 ?
Fe1 N2 2.12(2) 4_355 ?
N3 C7 1.3900 . ?
N3 C3 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C8 1.54(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C2 N2 1.05(3) . ?
C1 N1 1.17(2) . ?
C8 C9 1.52(3) . ?
C8 C21 1.27(3) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 C13 1.3900 . ?
C14 C15 1.42(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.37(3) . ?
C15 H15 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 C2 169.6(8) . . ?
N3 Fe1 N3 175.9(7) . 6_345 ?
N1 Fe1 N3 87.8(6) 6_345 . ?
N1 Fe1 N3 89.2(6) 6_345 6_345 ?
N1 Fe1 N3 87.8(6) . 6_345 ?
N1 Fe1 N3 89.2(6) . . ?
N1 Fe1 N1 85.9(11) 6_345 . ?
N1 Fe1 N2 176.4(8) 6_345 4_355 ?
N1 Fe1 N2 176.4(8) . 7_545 ?
N1 Fe1 N2 90.7(6) . 4_355 ?
N1 Fe1 N2 90.7(6) 6_345 7_545 ?
N2 Fe1 N3 90.9(5) 7_545 6_345 ?
N2 Fe1 N3 91.9(5) 4_355 6_345 ?
N2 Fe1 N3 90.9(5) 4_355 . ?
N2 Fe1 N3 91.9(5) 7_545 . ?
N2 Fe1 N2 92.7(10) 7_545 4_355 ?
C7 N3 Fe1 123.0(5) . . ?
C7 N3 C3 120.0 . . ?
C3 N3 Fe1 117.0(5) . . ?
N3 C7 H7 120.0 . . ?
C6 C7 N3 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 115.8(12) . . ?
C4 C5 C8 124.1(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C2 Au1 179(2) . . ?
N1 C1 Au1 170.7(16) . . ?
C1 N1 Fe1 173.2(17) . . ?
C2 N2 Fe1 172(2) . 7_444 ?
C9 C8 C5 111(2) . . ?
C21 C8 C5 125(2) . . ?
C21 C8 C9 124(2) . . ?
C14 C9 C8 113.9(15) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 125.9(15) . . ?
C9 C14 C13 120.0 . . ?
C15 C14 C9 121.2(16) . . ?
C15 C14 C13 118.3(16) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C8 C21 C20 120.8(17) . . ?
C8 C21 C16 119.2(17) . . ?
C20 C21 C16 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 C15 122.8(16) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 117.0(16) . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?

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 N3 C7 C6 -179.8(9) . . . . ?
Fe1 N3 C3 C4 179.8(8) . . . . ?
N3 C7 C6 C5 0.0 . . . . ?
C7 N3 C3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C5 C8 177.5(17) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C8 C9 105.4(18) . . . . ?
C6 C5 C8 C21 -73(3) . . . . ?
C5 C4 C3 N3 0.0 . . . . ?
C5 C8 C9 C14 -177.8(13) . . . . ?
C5 C8 C9 C10 7(3) . . . . ?
C5 C8 C21 C20 4(4) . . . . ?
C5 C8 C21 C16 -178.9(17) . . . . ?
C4 C5 C8 C9 -77(2) . . . . ?
C4 C5 C8 C21 105(3) . . . . ?
C3 N3 C7 C6 0.0 . . . . ?
C8 C5 C4 C3 -177.2(19) . . . . ?
C8 C9 C14 C13 -175.6(18) . . . . ?
C8 C9 C14 C15 -4(2) . . . . ?
C8 C9 C10 C11 175(2) . . . . ?
C8 C21 C20 C19 177(2) . . . . ?
C8 C21 C16 C17 -177(2) . . . . ?
C8 C21 C16 C15 -3(3) . . . . ?
C9 C8 C21 C20 -174.2(18) . . . . ?
C9 C8 C21 C16 3(4) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C14 C15 C16 5(3) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C14 C15 C16 176.1(18) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C14 C15 171(2) . . . . ?
C21 C8 C9 C14 0(3) . . . . ?
C21 C8 C9 C10 -175(2) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C16 C15 C14 -1(3) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C21 C16 C15 174(2) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C17 C16 C15 -175(2) . . . . ?
C17 C16 C15 C14 173.8(18) . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C15 C14 C13 C12 -172(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 376 electrons were 
found in a volume of 1926Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.3[BrC6H5] per Asymmetric Unit 
which account for 395 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 -0.017 0.639 -0.020 1897.8 376.1 '5.2 BrC6H5'
2 0.000 0.500 0.288 7.3 0.0 ?
3 0.000 0.500 0.787 7.3 0.0 ?
4 0.500 0.000 0.287 7.3 0.0 ?
5 0.500 0.000 0.788 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.756
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -1(10)
2 2(10)

####################################################################### 
# 
# 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_rt605_panauno2bz_280k
_database_code_depnum_ccdc_archive 'CCDC 2166377'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.4[NO2C6H5]'
_chemical_formula_sum            'C50.40 H33 Au2 Fe N7.40 O2.80'
_chemical_formula_weight         1236.82
_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'
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           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.5414(5)
_cell_length_b                   22.9006(8)
_cell_length_c                   15.0008(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4995.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    280.00(14)
_cell_measurement_theta_max      25.3100
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6624
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.819
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  52.25   0.75    5.00    --  -15.98  57.00  60.00   39
  2  ω    -82.00 -52.75   0.75    5.00    --  -15.98-178.00-150.00   39
  3  ω     -9.00  54.00   0.75    5.00    --   16.99 -99.00-120.00   84
  4  ω    -12.00  14.25   0.75    5.00    --   16.99  77.00-150.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322892000
_diffrn_orient_matrix_UB_12      0.0173046000
_diffrn_orient_matrix_UB_13      -0.0238248000
_diffrn_orient_matrix_UB_21      0.0208383000
_diffrn_orient_matrix_UB_22      0.0256791000
_diffrn_orient_matrix_UB_23      0.0171060000
_diffrn_orient_matrix_UB_31      0.0301571000
_diffrn_orient_matrix_UB_32      0.0007550000
_diffrn_orient_matrix_UB_33      -0.0372130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1986
_reflns_number_total             2638
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+19.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1369
_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(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) =
Uanis(C14) = Uanis(C7) = Uanis(C8) = Uanis(C13) = Uanis(C12) = Uanis(C11) =
Uanis(C10) = Uanis(C9)
3. Others
 Fixed Sof: C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) C9(0.5)
 H9(0.5) C8(0.5) C13(0.5) C15(0.5) C20(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5)
 C17(0.5) H17(0.5) C16(0.5) H16(0.5) C7(0.5) C14(0.5) H14(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C12(H12), C11(H11), C10(H10), C9(H9),
 C19(H19), C18(H18), C17(H17), C16(H16), C14(H14)
4.b Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C15(C20,C19,C18,C17,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 0.500000 0.72900(2) 0.750000 0.05365(19) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.750000 0.500000 0.0323(4) Uani 1 4 d S T P . .
N1 N 0.6466(4) 0.7378(2) 0.6002(4) 0.0503(14) Uani 1 1 d . . . . .
C1 C 0.5929(5) 0.7320(3) 0.6535(5) 0.0520(18) Uani 1 1 d . . . . .
N2 N 0.7244(5) 0.8457(3) 0.500000 0.0435(17) Uani 1 2 d S T P . .
C6 C 0.7917(7) 0.8839(4) 0.500000 0.053(2) Uani 1 2 d S T P . .
H6 H 0.851538 0.869512 0.500000 0.064 Uiso 1 2 calc R U P . .
C4 C 0.6936(8) 0.9665(5) 0.500000 0.071(3) Uani 1 2 d S T P . .
C2 C 0.6413(7) 0.8683(4) 0.500000 0.071(3) Uani 1 2 d S T P . .
H2 H 0.591961 0.842377 0.500000 0.085 Uiso 1 2 calc R U P A .
C5 C 0.7802(7) 0.9442(4) 0.500000 0.060(3) Uani 1 2 d S T P . .
H5 H 0.830962 0.968842 0.500000 0.072 Uiso 1 2 calc R U P . .
C3 C 0.6215(8) 0.9261(5) 0.500000 0.092(5) Uani 1 2 d S T P . .
H3 H 0.560712 0.938726 0.500000 0.111 Uiso 1 2 calc R U P . .
C12 C 0.5675(10) 1.1461(4) 0.6200(10) 0.105(2) Uani 0.5 1 d G . P A -1
H12 H 0.551077 1.185186 0.614963 0.126 Uiso 0.5 1 calc R U P A -1
C11 C 0.5506(10) 1.1161(5) 0.6988(8) 0.105(2) Uani 0.5 1 d G . P A -1
H11 H 0.523000 1.135093 0.746608 0.126 Uiso 0.5 1 calc R U P A -1
C10 C 0.5751(10) 1.0576(5) 0.7063(8) 0.105(2) Uani 0.5 1 d G . P A -1
H10 H 0.563889 1.037513 0.759114 0.126 Uiso 0.5 1 calc R U P A -1
C9 C 0.6165(10) 1.0291(4) 0.6350(10) 0.105(2) Uani 0.5 1 d G . P A -1
H9 H 0.632856 0.990025 0.639976 0.126 Uiso 0.5 1 calc R U P A -1
C8 C 0.6333(10) 1.0592(5) 0.5561(8) 0.105(2) Uani 0.5 1 d G . P A -1
C13 C 0.6088(11) 1.1176(5) 0.5486(8) 0.105(2) Uani 0.5 1 d G . P A -1
C15 C 0.6673(9) 1.1216(6) 0.3984(8) 0.105(2) Uani 0.5 1 d G . P A -1
C20 C 0.6900(10) 1.0627(5) 0.4023(8) 0.105(2) Uani 0.5 1 d G . P A -1
C19 C 0.7410(10) 1.0374(4) 0.3340(10) 0.105(2) Uani 0.5 1 d G . P A -1
H19 H 0.756170 0.997985 0.336606 0.126 Uiso 0.5 1 calc R U P A -1
C18 C 0.7692(9) 1.0710(5) 0.2619(8) 0.105(2) Uani 0.5 1 d G . P A -1
H18 H 0.803254 1.054108 0.216211 0.126 Uiso 0.5 1 calc R U P A -1
C17 C 0.7464(10) 1.1299(5) 0.2580(8) 0.105(2) Uani 0.5 1 d G . P A -1
H17 H 0.765307 1.152416 0.209733 0.126 Uiso 0.5 1 calc R U P A -1
C16 C 0.6955(10) 1.1552(4) 0.3262(9) 0.105(2) Uani 0.5 1 d G . P A -1
H16 H 0.680276 1.194602 0.323650 0.126 Uiso 0.5 1 calc R U P A -1
C7 C 0.6733(12) 1.0312(7) 0.492(3) 0.105(2) Uani 0.5 1 d . . P A -1
C14 C 0.6233(14) 1.1460(8) 0.4707(13) 0.105(2) Uani 0.5 1 d . . P A -1
H14 H 0.602395 1.184284 0.465646 0.126 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 1.981(7) . ?
Au1 C1 1.981(7) 3_656 ?
Fe1 N1 2.144(5) 6_665 ?
Fe1 N1 2.144(5) 10_556 ?
Fe1 N1 2.144(5) 13_666 ?
Fe1 N1 2.144(5) . ?
Fe1 N2 2.224(7) 13_666 ?
Fe1 N2 2.224(7) . ?
N1 C1 1.126(8) . ?
N2 C6 1.311(12) . ?
N2 C2 1.314(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(14) . ?
C4 C5 1.359(15) . ?
C4 C3 1.399(16) . ?
C4 C7 1.51(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(14) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C7 1.29(4) . ?
C13 C14 1.35(2) . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C15 C14 1.38(2) . ?
C20 C19 1.3900 . ?
C20 C7 1.55(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C14 H14 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 176.1(4) . 3_656 ?
N1 Fe1 N1 91.0(3) 10_556 13_666 ?
N1 Fe1 N1 89.0(3) . 10_556 ?
N1 Fe1 N1 180.0 . 13_666 ?
N1 Fe1 N1 91.0(3) . 6_665 ?
N1 Fe1 N1 180.0 10_556 6_665 ?
N1 Fe1 N1 89.0(3) 6_665 13_666 ?
N1 Fe1 N2 89.36(19) . 13_666 ?
N1 Fe1 N2 90.63(19) 13_666 13_666 ?
N1 Fe1 N2 90.63(19) 6_665 13_666 ?
N1 Fe1 N2 89.36(19) 13_666 . ?
N1 Fe1 N2 90.64(19) . . ?
N1 Fe1 N2 89.37(19) 10_556 13_666 ?
N1 Fe1 N2 89.36(19) 6_665 . ?
N1 Fe1 N2 90.64(19) 10_556 . ?
N2 Fe1 N2 180.0 13_666 . ?
C1 N1 Fe1 179.0(6) . . ?
N1 C1 Au1 175.0(6) . . ?
C6 N2 Fe1 122.1(6) . . ?
C6 N2 C2 115.2(8) . . ?
C2 N2 Fe1 122.7(7) . . ?
N2 C6 H6 117.6 . . ?
N2 C6 C5 124.8(9) . . ?
C5 C6 H6 117.6 . . ?
C5 C4 C3 116.4(10) . . ?
C5 C4 C7 123.3(11) . . ?
C3 C4 C7 120.1(11) . . ?
N2 C2 H2 117.3 . . ?
N2 C2 C3 125.3(10) . . ?
C3 C2 H2 117.3 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(10) . . ?
C4 C5 H5 120.5 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(11) . . ?
C2 C3 H3 120.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C13 120.0 . . ?
C7 C8 C9 117.7(16) . . ?
C7 C8 C13 122.3(16) . . ?
C8 C13 C12 120.0 . . ?
C14 C13 C12 120.5(12) . . ?
C14 C13 C8 119.5(12) . . ?
C20 C15 C16 120.0 . . ?
C14 C15 C20 118.2(12) . . ?
C14 C15 C16 121.6(12) . . ?
C15 C20 C7 116.8(13) . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C7 122.1(12) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C4 C7 C20 119(3) . . ?
C8 C7 C4 121(3) . . ?
C8 C7 C20 119.1(14) . . ?
C13 C14 C15 123.8(15) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?

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 C6 C5 180.0 . . . . ?
Fe1 N2 C2 C3 180.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C8 -116.6(15) . . . . ?
C5 C4 C7 C20 71(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C8 69(3) . . . . ?
C3 C4 C7 C20 -103.8(13) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C14 C15 177.1(14) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 178.3(19) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C7 178.8(18) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C13 C14 -178.3(19) . . . . ?
C9 C8 C7 C4 5(3) . . . . ?
C9 C8 C7 C20 177.9(13) . . . . ?
C8 C13 C14 C15 -5(3) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C8 C7 C4 -176.0(14) . . . . ?
C13 C8 C7 C20 -3(3) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C20 C7 C4 178.0(12) . . . . ?
C15 C20 C7 C8 5(2) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C15 C14 C13 7(3) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 C7 C4 -14(2) . . . . ?
C19 C20 C7 C8 173.2(15) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C7 168.3(15) . . . . ?
C16 C15 C14 C13 -168.1(16) . . . . ?
C7 C4 C5 C6 -175(2) . . . . ?
C7 C4 C3 C2 175(2) . . . . ?
C7 C8 C13 C12 -178.7(19) . . . . ?
C7 C8 C13 C14 3(2) . . . . ?
C7 C20 C19 C18 -167.6(16) . . . . ?
C14 C15 C20 C19 -174.8(15) . . . . ?
C14 C15 C20 C7 -6.5(17) . . . . ?
C14 C15 C16 C17 174.6(16) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 364 electrons were 
found in a volume of 1258Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[NO2C6H5] per Formula Unit 
which account for 384 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.011 -0.065 1258 364 '5.6 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_rt599_panaubrbz_90k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166370'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_rt599_panaubrbz_90k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1      13.86 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT973_rt599_panaubrbz_90k_auto_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe2      12.73 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT097_rt599_panaubrbz_90k_auto 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      13.53 eA-3
RESPONSE: The residual electronic density may be due to the presence of non assigned electronic density of the disordered guest 
;
_vrf_PLAT342_rt599_panaubrbz_90k_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0325 Ang.
RESPONSE: The residual electronic density may be due to the deterioration of the crystal during the SCO process and/or by a twinned crystal.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 1.3[BrC6H5]'
_chemical_formula_sum            'C49.80 H32.50 Au2 Br1.30 Fe N6'
_chemical_formula_weight         1268.58
_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'
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'

_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           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'

_cell_length_a                   14.6456(5)
_cell_length_b                   14.3001(6)
_cell_length_c                   22.5080(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4713.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2447
_cell_measurement_temperature    94(1)
_cell_measurement_theta_max      27.2500
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    7.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2411
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.884
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      94(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  10.00   1.00   10.00    --  -18.74 -77.00   0.00   39
  2  ω      1.00  87.00   1.00   10.00    --   19.68  19.00 -30.00   86
  3  ω      8.00  41.00   1.00   10.00    --   19.68  77.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328760000
_diffrn_orient_matrix_UB_12      0.0180151000
_diffrn_orient_matrix_UB_13      -0.0201448000
_diffrn_orient_matrix_UB_21      0.0272465000
_diffrn_orient_matrix_UB_22      0.0148964000
_diffrn_orient_matrix_UB_23      0.0242524000
_diffrn_orient_matrix_UB_31      0.0228122000
_diffrn_orient_matrix_UB_32      -0.0437451000
_diffrn_orient_matrix_UB_33      -0.0000056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3485
_reflns_number_total             5643
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         13.526
_refine_diff_density_min         -3.734
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+260.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C34-C35
 1.39 with sigma of 0.002
 C34-C33
 1.39 with sigma of 0.002
 C27-C40
 1.39 with sigma of 0.002
 C28-C27
 1.39 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C40) = Uanis(C39) = Uanis(C38) = Uanis(C37) = Uanis(C36) =
Uanis(C35) = Uanis(C34) = Uanis(C33) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C32)
Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) =
Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C21) = Uanis(C17) = Uanis(C18) =
Uanis(C19) = Uanis(C20)
Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(N4) = Uanis(C22) = Uanis(C23)
Uanis(Fe2) = Uanis(N2) = Uanis(C2) = Uanis(Au1) = Uanis(C1) = Uanis(N1) =
Uanis(Fe1)
Uanis(C7) = Uanis(N3) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(N3) = Uanis(C7)
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(N3)
Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(N3) =
Uanis(C8) = Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C16) =
Uanis(C17) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) =
Uanis(C10) = Uanis(C9)
4. Others
 Fixed Sof: C8(0.5) C27(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5)
 H31(0.5) C32(0.5) H32(0.5) C33(0.5) C28(0.5) C40(0.5) C39(0.5) H39(0.5)
 C38(0.5) H38(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5) C35(0.5) C34(0.5)
 H34(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C17(0.5)
 H17(0.5) C16(0.5) C21(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) C9(0.5) C15(0.5) H15(0.5)
 Fixed X: C8(-0.019071) C34(0.466769) C15(-0.03205)
 Fixed Y: C8(1.07158) C34(0.40014) C15(1.10257)
 Fixed Z: C8(0.78526) C34(0.897161) C15(0.89405)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C22(H22), C23(H23), C4(H4), C7(H7), C26(H26), C25(H25),
 C29(H29), C30(H30), C31(H31), C32(H32), C39(H39), C38(H38), C37(H37), C36(H36),
  C34(H34), C20(H20), C19(H19), C18(H18), C17(H17), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15)
5.b Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C28), C40(C39,C38,C37,C36,C35), C20(C19,C18,C17,C16,C21),
 C10(C11,C12,C13,C14,C9)
;
_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 0.25090(5) 0.74345(4) 0.52118(2) 0.0317(2) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0317(2) Uani 1 4 d S T P . .
Fe1 Fe 0.000000 1.000000 0.500000 0.0317(2) Uani 1 4 d S T P . .
C2 C 0.3511(11) 0.6456(12) 0.5161(7) 0.0317(2) Uani 1 1 d . . . . .
N4 N 0.500000 0.4750(11) 0.5878(8) 0.0241(19) Uani 1 2 d S T P . .
C3 C 0.000000 1.1147(17) 0.6171(12) 0.0344(15) Uani 1 2 d S T P . .
H3 H 0.000000 1.166328 0.590508 0.041 Uiso 1 2 calc R U P . .
N3 N 0.000000 1.0246(14) 0.5941(9) 0.0344(15) Uani 1 2 d S T P . .
C1 C 0.1524(11) 0.8379(12) 0.5191(7) 0.0317(2) Uani 1 1 d . . . . .
N2 N 0.4054(10) 0.5944(10) 0.5114(6) 0.0317(2) Uani 1 1 d . . . . .
C6 C 0.000000 0.9682(17) 0.6947(12) 0.0344(15) Uani 1 2 d S T P A .
H6 H 0.000000 0.916037 0.720889 0.041 Uiso 1 2 calc R U P . .
C22 C 0.500000 0.5458(13) 0.6260(10) 0.0241(19) Uani 1 2 d S T P . .
H22 H 0.500000 0.607899 0.611052 0.029 Uiso 1 2 calc R U P . .
N1 N 0.0980(10) 0.8958(10) 0.5118(6) 0.0317(2) Uani 1 1 d . . . . .
C23 C 0.500000 0.5320(13) 0.6862(10) 0.0241(19) Uani 1 2 d S T P B .
H23 H 0.500000 0.584593 0.712029 0.029 Uiso 1 2 calc R U P . .
C4 C 0.000000 1.1309(17) 0.6767(11) 0.0344(15) Uani 1 2 d S T P A .
H4 H 0.000000 1.193771 0.690366 0.041 Uiso 1 2 calc R U P . .
C7 C 0.000000 0.9542(17) 0.6346(12) 0.0344(15) Uani 1 2 d S T P . .
H7 H 0.000000 0.891623 0.620338 0.041 Uiso 1 2 calc R U P . .
C26 C 0.500000 0.3850(13) 0.6107(10) 0.0241(19) Uani 1 2 d S T P . .
H26 H 0.500000 0.333158 0.584318 0.029 Uiso 1 2 calc R U P . .
C25 C 0.500000 0.3699(14) 0.6688(9) 0.0241(19) Uani 1 2 d S T P B .
H25 H 0.500000 0.306972 0.682267 0.029 Uiso 1 2 calc R U P . .
C5 C 0.000000 1.0599(16) 0.7180(12) 0.0344(15) Uani 1 2 d S T P . .
C24 C 0.500000 0.4398(13) 0.7109(10) 0.0241(19) Uani 1 2 d S T P . .
C8 C -0.019071 1.071579 0.785260 0.0344(15) Uani 0.5 1 d . . P A -1
C27 C 0.4762(10) 0.421(2) 0.7790(8) 0.036(2) Uani 0.5 1 d D . P B -1
C29 C 0.3243(12) 0.4914(16) 0.7773(6) 0.036(2) Uani 0.5 1 d G . P B -1
H29 H 0.329038 0.504138 0.736031 0.043 Uiso 0.5 1 calc R U P B -1
C30 C 0.2464(10) 0.5178(14) 0.8084(8) 0.036(2) Uani 0.5 1 d G . P B -1
H30 H 0.197849 0.548501 0.788252 0.043 Uiso 0.5 1 calc R U P B -1
C31 C 0.2394(9) 0.4992(15) 0.8688(8) 0.036(2) Uani 0.5 1 d G . P B -1
H31 H 0.186150 0.517242 0.890015 0.043 Uiso 0.5 1 calc R U P B -1
C32 C 0.3104(12) 0.4543(16) 0.8982(6) 0.036(2) Uani 0.5 1 d G . P B -1
H32 H 0.305642 0.441620 0.939560 0.043 Uiso 0.5 1 calc R U P B -1
C33 C 0.3883(9) 0.4280(15) 0.8672(8) 0.036(2) Uani 0.5 1 d DG . P B -1
C28 C 0.3953(8) 0.4465(16) 0.8068(8) 0.036(2) Uani 0.5 1 d DG . P B -1
C40 C 0.5502(10) 0.3801(14) 0.8078(8) 0.036(2) Uani 0.5 1 d DG . P B -1
C39 C 0.6316(12) 0.3601(16) 0.7788(6) 0.036(2) Uani 0.5 1 d G . P B -1
H39 H 0.637918 0.373439 0.737632 0.043 Uiso 0.5 1 calc R U P B -1
C38 C 0.7039(7) 0.3205(16) 0.8099(8) 0.036(2) Uani 0.5 1 d G . P B -1
H38 H 0.759583 0.306874 0.790096 0.043 Uiso 0.5 1 calc R U P B -1
C37 C 0.6947(9) 0.3010(15) 0.8701(8) 0.036(2) Uani 0.5 1 d G . P B -1
H37 H 0.744117 0.273965 0.891436 0.043 Uiso 0.5 1 calc R U P B -1
C36 C 0.6133(13) 0.3210(15) 0.8992(6) 0.036(2) Uani 0.5 1 d G . P B -1
H36 H 0.606984 0.307622 0.940313 0.043 Uiso 0.5 1 calc R U P B -1
C35 C 0.5410(9) 0.3605(15) 0.8680(8) 0.036(2) Uani 0.5 1 d DG . P B -1
C34 C 0.466769 0.400140 0.897161 0.036(2) Uani 0.5 1 d D . P B -1
H34 H 0.469774 0.408486 0.938988 0.043 Uiso 0.5 1 calc R U P B -1
C20 C 0.1361(16) 1.1348(15) 0.7833(7) 0.0344(15) Uani 0.5 1 d G . P A -1
H20 H 0.139660 1.120933 0.742056 0.041 Uiso 0.5 1 calc R U P A -1
C19 C 0.2118(12) 1.1704(15) 0.8128(9) 0.0344(15) Uani 0.5 1 d G . P A -1
H19 H 0.267136 1.180926 0.791809 0.041 Uiso 0.5 1 calc R U P A -1
C18 C 0.2066(13) 1.1907(15) 0.8731(9) 0.0344(15) Uani 0.5 1 d G . P A -1
H18 H 0.258359 1.215092 0.893320 0.041 Uiso 0.5 1 calc R U P A -1
C17 C 0.1257(15) 1.1754(15) 0.9039(7) 0.0344(15) Uani 0.5 1 d G . P A -1
H17 H 0.122107 1.189265 0.945079 0.041 Uiso 0.5 1 calc R U P A -1
C16 C 0.0499(12) 1.1398(15) 0.8743(9) 0.0344(15) Uani 0.5 1 d G . P A -1
C21 C 0.0552(13) 1.1195(15) 0.8140(9) 0.0344(15) Uani 0.5 1 d G . P A -1
C10 C -0.1754(16) 1.0128(15) 0.7867(7) 0.0344(15) Uani 0.5 1 d G . P A -1
H10 H -0.173049 0.999641 0.745338 0.041 Uiso 0.5 1 calc R U P A -1
C11 C -0.2526(13) 0.9893(14) 0.8194(9) 0.0344(15) Uani 0.5 1 d G . P A -1
H11 H -0.302947 0.959980 0.800376 0.041 Uiso 0.5 1 calc R U P A -1
C12 C -0.2560(13) 1.0086(15) 0.8799(9) 0.0344(15) Uani 0.5 1 d G . P A -1
H12 H -0.308770 0.992474 0.902198 0.041 Uiso 0.5 1 calc R U P A -1
C13 C -0.1823(16) 1.0514(15) 0.9076(7) 0.0344(15) Uani 0.5 1 d G . P A -1
H13 H -0.184694 1.064628 0.948982 0.041 Uiso 0.5 1 calc R U P A -1
C14 C -0.1052(13) 1.0750(15) 0.8750(9) 0.0344(15) Uani 0.5 1 d G . P A -1
C9 C -0.1017(13) 1.0557(15) 0.8145(9) 0.0344(15) Uani 0.5 1 d G . P A -1
C15 C -0.032050 1.102570 0.894050 0.0344(15) Uani 0.5 1 d . . P A -1
H15 H -0.030898 1.096652 0.936082 0.041 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 C2 2.031(14) . ?
Au1 C1 1.977(14) . ?
Fe2 N4 2.009(18) . ?
Fe2 N4 2.009(18) 5_666 ?
Fe2 N2 1.952(12) 4_566 ?
Fe2 N2 1.952(12) . ?
Fe2 N2 1.952(12) 8_655 ?
Fe2 N2 1.952(12) 5_666 ?
Fe1 N3 2.15(2) . ?
Fe1 N3 2.15(2) 5_576 ?
Fe1 N1 2.086(12) 5_576 ?
Fe1 N1 2.086(12) 8 ?
Fe1 N1 2.086(12) 4_576 ?
Fe1 N1 2.086(12) . ?
C2 N2 1.086(18) . ?
N4 C22 1.33(3) . ?
N4 C26 1.39(2) . ?
C3 H3 0.9500 . ?
C3 N3 1.39(3) . ?
C3 C4 1.36(3) . ?
N3 C7 1.36(3) . ?
C1 N1 1.161(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.37(4) . ?
C6 C5 1.41(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.43(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C7 H7 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.32(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.38(3) . ?
C5 C8 1.55(3) . ?
C24 C27 1.59(3) . ?
C8 C21 1.439(16) . ?
C8 C9 1.396(16) . ?
C27 C28 1.390(2) . ?
C27 C40 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C29 C28 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 C28 1.3900 . ?
C33 C34 1.390(2) . ?
C40 C39 1.3900 . ?
C40 C35 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.390(2) . ?
C34 H34 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C20 C21 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C21 1.3900 . ?
C16 C15 1.386(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C9 1.3900 . ?
C14 C15 1.219(16) . ?
C15 H15 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 C2 175.4(6) . . ?
N4 Fe2 N4 180.0 5_666 . ?
N2 Fe2 N4 90.3(5) 5_666 . ?
N2 Fe2 N4 90.3(5) 4_566 . ?
N2 Fe2 N4 90.3(5) 8_655 5_666 ?
N2 Fe2 N4 89.7(5) 8_655 . ?
N2 Fe2 N4 89.7(5) 5_666 5_666 ?
N2 Fe2 N4 90.3(5) . 5_666 ?
N2 Fe2 N4 89.7(5) . . ?
N2 Fe2 N4 89.7(5) 4_566 5_666 ?
N2 Fe2 N2 180.0 . 5_666 ?
N2 Fe2 N2 180.0 8_655 4_566 ?
N2 Fe2 N2 90.5(9) 4_566 5_666 ?
N2 Fe2 N2 90.5(9) . 8_655 ?
N2 Fe2 N2 89.5(9) 8_655 5_666 ?
N2 Fe2 N2 89.5(9) . 4_566 ?
N3 Fe1 N3 180.0 5_576 . ?
N1 Fe1 N3 90.5(5) 8 5_576 ?
N1 Fe1 N3 89.5(5) 5_576 5_576 ?
N1 Fe1 N3 89.5(5) . . ?
N1 Fe1 N3 90.5(5) 5_576 . ?
N1 Fe1 N3 90.5(5) . 5_576 ?
N1 Fe1 N3 89.5(5) 4_576 5_576 ?
N1 Fe1 N3 89.5(5) 8 . ?
N1 Fe1 N3 90.5(5) 4_576 . ?
N1 Fe1 N1 93.0(9) 8 5_576 ?
N1 Fe1 N1 93.0(9) 4_576 . ?
N1 Fe1 N1 87.0(9) 4_576 5_576 ?
N1 Fe1 N1 180.0 8 4_576 ?
N1 Fe1 N1 87.0(9) 8 . ?
N1 Fe1 N1 180.0 5_576 . ?
N2 C2 Au1 177.3(16) . . ?
C22 N4 Fe2 120.0(14) . . ?
C22 N4 C26 117.9(18) . . ?
C26 N4 Fe2 122.1(14) . . ?
N3 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 N3 122(2) . . ?
C3 N3 Fe1 121.3(16) . . ?
C7 N3 Fe1 122.7(17) . . ?
C7 N3 C3 116(2) . . ?
N1 C1 Au1 172.6(15) . . ?
C2 N2 Fe2 177.5(15) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120(2) . . ?
C5 C6 H6 119.9 . . ?
N4 C22 H22 119.0 . . ?
N4 C22 C23 122.1(18) . . ?
C23 C22 H22 119.0 . . ?
C1 N1 Fe1 179.2(13) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(19) . . ?
C24 C23 H23 119.4 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 123(2) . . ?
C5 C4 H4 118.7 . . ?
N3 C7 H7 118.2 . . ?
C6 C7 N3 124(2) . . ?
C6 C7 H7 118.2 . . ?
N4 C26 H26 119.4 . . ?
C25 C26 N4 121.2(19) . . ?
C25 C26 H26 119.4 . . ?
C26 C25 H25 117.9 . . ?
C26 C25 C24 124.2(19) . . ?
C24 C25 H25 117.9 . . ?
C6 C5 C8 117.6(19) . . ?
C4 C5 C6 116(2) . . ?
C4 C5 C8 125(2) . . ?
C23 C24 C27 122.0(19) . . ?
C25 C24 C23 113.6(19) . . ?
C25 C24 C27 122.6(18) . . ?
C21 C8 C5 110.8(10) . . ?
C9 C8 C5 126.8(10) . . ?
C9 C8 C21 121.4(13) . . ?
C28 C27 C24 125.0(12) . . ?
C40 C27 C24 110.5(11) . . ?
C40 C27 C28 124.4(13) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 C34 120.8(14) . . ?
C28 C33 C34 117.9(14) . . ?
C29 C28 C27 123.1(15) . . ?
C33 C28 C27 116.9(15) . . ?
C33 C28 C29 120.0 . . ?
C39 C40 C27 122.4(15) . . ?
C39 C40 C35 120.0 . . ?
C35 C40 C27 117.6(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C40 C35 C34 117.0(14) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 121.5(14) . . ?
C33 C34 C35 122.3(12) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C16 C17 120.0 . . ?
C15 C16 C17 132.7(14) . . ?
C15 C16 C21 106.3(14) . . ?
C20 C21 C8 119.7(14) . . ?
C16 C21 C8 119.8(14) . . ?
C16 C21 C20 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.0 . . ?
C15 C14 C13 127.3(16) . . ?
C15 C14 C9 112.2(16) . . ?
C10 C9 C8 122.2(15) . . ?
C14 C9 C8 117.4(15) . . ?
C14 C9 C10 120.0 . . ?
C16 C15 H15 109.7 . . ?
C14 C15 C16 140.5(14) . . ?
C14 C15 H15 109.7 . . ?

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
Fe2 N4 C22 C23 180.000(7) . . . . ?
Fe2 N4 C26 C25 180.000(7) . . . . ?
Fe1 N3 C7 C6 180.000(11) . . . . ?
N4 C22 C23 C24 0.000(11) . . . . ?
N4 C26 C25 C24 0.000(11) . . . . ?
C3 N3 C7 C6 0.000(16) . . . . ?
C3 C4 C5 C6 0.000(17) . . . . ?
C3 C4 C5 C8 -167.2(5) . . . . ?
N3 C3 C4 C5 0.000(19) . . . . ?
C6 C5 C8 C21 122.5(10) . . . . ?
C6 C5 C8 C9 -69.0(15) . . . . ?
C22 N4 C26 C25 0.000(9) . . . . ?
C22 C23 C24 C25 0.000(10) . . . . ?
C22 C23 C24 C27 -165.1(8) . . . . ?
C23 C24 C27 C28 57(3) . . . . ?
C23 C24 C27 C40 -118.7(18) . . . . ?
C4 C3 N3 Fe1 180.000(10) . . . . ?
C4 C3 N3 C7 0.000(16) . . . . ?
C4 C5 C8 C21 -70.6(11) . . . . ?
C4 C5 C8 C9 98.0(15) . . . . ?
C7 C6 C5 C4 0.000(17) . . . . ?
C7 C6 C5 C8 168.2(4) . . . . ?
C26 N4 C22 C23 0.000(10) . . . . ?
C26 C25 C24 C23 0.000(10) . . . . ?
C26 C25 C24 C27 165.0(6) . . . . ?
C25 C24 C27 C28 -106(3) . . . . ?
C25 C24 C27 C40 78(2) . . . . ?
C5 C6 C7 N3 0.000(16) . . . . ?
C5 C8 C21 C20 -10.1(16) . . . . ?
C5 C8 C21 C16 177.9(13) . . . . ?
C5 C8 C9 C10 10(2) . . . . ?
C5 C8 C9 C14 -176.9(13) . . . . ?
C24 C27 C28 C29 1(4) . . . . ?
C24 C27 C28 C33 -177(2) . . . . ?
C24 C27 C40 C39 0(3) . . . . ?
C24 C27 C40 C35 178.9(16) . . . . ?
C27 C40 C39 C38 179(2) . . . . ?
C27 C40 C35 C36 -179(2) . . . . ?
C27 C40 C35 C34 -13(2) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C28 C27 -178(2) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C31 C32 C33 C34 167.2(19) . . . . ?
C32 C33 C28 C27 178(2) . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C32 C33 C34 C35 170.4(14) . . . . ?
C28 C27 C40 C39 -176(2) . . . . ?
C28 C27 C40 C35 3(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C33 C34 C35 -22(2) . . . . ?
C40 C27 C28 C29 177(2) . . . . ?
C40 C27 C28 C33 -1(4) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C35 C34 C33 23(2) . . . . ?
C39 C40 C35 C36 0.0 . . . . ?
C39 C40 C35 C34 166.3(18) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C40 0.0 . . . . ?
C37 C36 C35 C34 -165.7(19) . . . . ?
C36 C35 C34 C33 -170.7(14) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C34 C33 C28 C27 11(2) . . . . ?
C34 C33 C28 C29 -167.6(18) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 C21 C8 -172.0(18) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C18 C17 C16 C15 167(2) . . . . ?
C17 C16 C21 C8 172.0(18) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C15 C14 173.6(19) . . . . ?
C21 C8 C9 C10 177.4(13) . . . . ?
C21 C8 C9 C14 -9.5(19) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C16 C15 C14 -18(2) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C9 C8 172.9(19) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 -171(2) . . . . ?
C13 C14 C9 C8 -173.3(18) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C15 C16 -170.7(17) . . . . ?
C9 C8 C21 C20 -179.4(14) . . . . ?
C9 C8 C21 C16 9(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C14 C15 C16 18(3) . . . . ?
C15 C16 C21 C8 2.1(15) . . . . ?
C15 C16 C21 C20 -169.9(16) . . . . ?
C15 C14 C9 C8 -1.1(16) . . . . ?
C15 C14 C9 C10 172.1(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 404 electrons were 
found in a volume of 1198Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.3[BrC6H5] per Asymmetric Unit 
which account for 395 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 -0.459 0.249 0.250 598.8 202.4 '2.6 BrC6H5'
2 -0.359 -0.249 0.750 598.8 202.6 '2.6 BrC6H5'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.834
####################################################################### 
# 
# 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_rt291_panagno2bz_210k
_database_code_depnum_ccdc_archive 'CCDC 2166365'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_rt291_panagno2bz_210k 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ag1       2.12 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Ag metal and the deterioration of the crystal during the SCO process.
;
_vrf_PLAT973_rt291_panagno2bz_210k_2 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       1.80 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Fe atoms and the deterioration of the crystal during the SCO.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Ag2 Fe N6, 1.8[NO2C6H5]'
_chemical_formula_sum            'C42 H26 Ag2 Fe N6'
_chemical_formula_weight         886.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Ag Ag -0.8971 1.1015 '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      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, 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-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   14.3894(11)
_cell_length_b                   22.2526(14)
_cell_length_c                   14.9826(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4797.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    819
_cell_measurement_temperature    210.00(10)
_cell_measurement_theta_max      23.0120
_cell_measurement_theta_min      3.6500
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.1751
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7179
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  47.00   1.00   15.00    --  -19.95  19.00  90.00  109
  2  ω     18.00  50.00   1.00   15.00    --   20.73 -99.00  30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0128201000
_diffrn_orient_matrix_UB_12      0.0292025000
_diffrn_orient_matrix_UB_13      -0.0144165000
_diffrn_orient_matrix_UB_21      0.0471022000
_diffrn_orient_matrix_UB_22      -0.0063329000
_diffrn_orient_matrix_UB_23      0.0103030000
_diffrn_orient_matrix_UB_31      0.0068655000
_diffrn_orient_matrix_UB_32      -0.0110764000
_diffrn_orient_matrix_UB_33      -0.0439082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1343
_reflns_number_total             3197
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      0.991
_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)+(0.1121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C20-C7
 1.39 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C20) = Uanis(C15) = Uanis(C19) = Uanis(C18) = Uanis(C17) =
Uanis(C16) = Uanis(C14) = Uanis(C13) = Uanis(C8) = Uanis(C9) = Uanis(C10) =
Uanis(C11) = Uanis(C12)
4. Others
 Fixed Sof: C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) C8(0.5) C7(0.5) C14(0.5) H14(0.5) C15(0.5) C16(0.5) H16(0.5)
 C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
5.b Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C8), C15(C16,C17,C18,C19,C20)
;
_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
Ag1 Ag 0.000000 0.72126(5) 0.250000 0.0445(4) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.750000 0.500000 0.0209(5) Uani 1 4 d S T P . .
N1 N 0.1516(5) 0.7374(3) 0.4038(4) 0.0277(15) Uani 1 1 d . . . . .
N2 N 0.2745(7) 0.6568(5) 0.500000 0.033(2) Uani 1 2 d S T P . .
C1 C 0.0975(6) 0.7288(4) 0.3505(6) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.2062(8) 0.6175(6) 0.500000 0.037(3) Uani 1 2 d S T P . .
H6 H 0.145393 0.631707 0.500000 0.044 Uiso 1 2 calc R U P . .
C2 C 0.3608(10) 0.6355(6) 0.500000 0.053(4) Uani 1 2 d S T P . .
H2 H 0.409840 0.662724 0.500000 0.063 Uiso 1 2 calc R U P . .
C4 C 0.3119(9) 0.5326(7) 0.500000 0.052(4) Uani 1 2 d S T P . .
C5 C 0.2208(9) 0.5560(7) 0.500000 0.047(3) Uani 1 2 d S T P . .
H5 H 0.170204 0.530001 0.500000 0.056 Uiso 1 2 calc R U P . .
C3 C 0.3807(11) 0.5760(7) 0.500000 0.068(5) Uani 1 2 d S T P . .
H3 H 0.442540 0.563890 0.500000 0.082 Uiso 1 2 calc R U P . .
C9 C 0.2654(12) 0.4588(5) 0.6658(10) 0.0699(18) Uani 0.5 1 d G . P A -1
H9 H 0.248306 0.499057 0.663851 0.084 Uiso 0.5 1 calc R U P A -1
C10 C 0.2434(11) 0.4241(6) 0.7400(8) 0.0699(18) Uani 0.5 1 d G . P A -1
H10 H 0.211700 0.441175 0.787749 0.084 Uiso 0.5 1 calc R U P A -1
C11 C 0.2690(11) 0.3639(6) 0.7429(8) 0.0699(18) Uani 0.5 1 d G . P A -1
H11 H 0.254282 0.340672 0.792543 0.084 Uiso 0.5 1 calc R U P A -1
C12 C 0.3164(11) 0.3383(5) 0.6715(9) 0.0699(18) Uani 0.5 1 d G . P A -1
H12 H 0.333472 0.298050 0.673440 0.084 Uiso 0.5 1 calc R U P A -1
C13 C 0.3383(10) 0.3730(6) 0.5973(8) 0.0699(18) Uani 0.5 1 d G . P A -1
C8 C 0.3128(11) 0.4332(6) 0.5944(8) 0.0699(18) Uani 0.5 1 d G . P A -1
C7 C 0.3288(13) 0.4670(8) 0.5084(11) 0.0699(18) Uani 0.5 1 d D . P A -1
C14 C 0.3760(16) 0.3461(9) 0.5239(12) 0.0699(18) Uani 0.5 1 d . . P A -1
H14 H 0.389772 0.305299 0.526454 0.084 Uiso 0.5 1 calc R U P A -1
C15 C 0.3947(12) 0.3772(6) 0.4451(7) 0.0699(18) Uani 0.5 1 d G . P A -1
C16 C 0.4349(11) 0.3474(5) 0.3734(9) 0.0699(18) Uani 0.5 1 d G . P A -1
H16 H 0.452457 0.307316 0.379098 0.084 Uiso 0.5 1 calc R U P A -1
C17 C 0.4489(11) 0.3773(6) 0.2931(8) 0.0699(18) Uani 0.5 1 d G . P A -1
H17 H 0.475823 0.357313 0.245085 0.084 Uiso 0.5 1 calc R U P A -1
C18 C 0.4227(12) 0.4372(6) 0.2845(7) 0.0699(18) Uani 0.5 1 d G . P A -1
H18 H 0.432063 0.457194 0.230788 0.084 Uiso 0.5 1 calc R U P A -1
C19 C 0.3825(12) 0.4670(5) 0.3562(10) 0.0699(18) Uani 0.5 1 d G . P A -1
H19 H 0.364936 0.507078 0.350503 0.084 Uiso 0.5 1 calc R U P A -1
C20 C 0.3685(12) 0.4371(6) 0.4365(8) 0.0699(18) Uani 0.5 1 d DG . 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
Ag1 C1 2.065(9) . ?
Ag1 C1 2.065(9) 3 ?
Fe1 N1 2.039(7) 6_565 ?
Fe1 N1 2.039(7) 10_556 ?
Fe1 N1 2.039(7) . ?
Fe1 N1 2.039(7) 13_566 ?
Fe1 N2 2.105(10) 13_566 ?
Fe1 N2 2.105(10) . ?
N1 C1 1.132(10) . ?
N2 C6 1.315(14) . ?
N2 C2 1.329(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(18) . ?
C4 C5 1.411(19) . ?
C4 C3 1.381(19) . ?
C4 C7 1.48(2) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C13 C14 1.36(2) . ?
C8 C7 1.51(2) . ?
C7 C20 1.390(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.39(2) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 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 Ag1 C1 170.6(5) . 3 ?
N1 Fe1 N1 89.9(4) 10_556 . ?
N1 Fe1 N1 90.1(4) 13_566 10_556 ?
N1 Fe1 N1 180.0 13_566 . ?
N1 Fe1 N1 89.9(4) 13_566 6_565 ?
N1 Fe1 N1 180.0 10_556 6_565 ?
N1 Fe1 N1 90.1(4) 6_565 . ?
N1 Fe1 N2 88.9(3) 13_566 13_566 ?
N1 Fe1 N2 91.1(3) . 13_566 ?
N1 Fe1 N2 91.1(3) 10_556 13_566 ?
N1 Fe1 N2 88.9(3) . . ?
N1 Fe1 N2 91.1(3) 13_566 . ?
N1 Fe1 N2 88.9(3) 6_565 13_566 ?
N1 Fe1 N2 91.1(3) 6_565 . ?
N1 Fe1 N2 88.9(3) 10_556 . ?
N2 Fe1 N2 180.00(9) 13_566 . ?
C1 N1 Fe1 178.2(7) . . ?
C6 N2 Fe1 121.9(8) . . ?
C6 N2 C2 117.5(11) . . ?
C2 N2 Fe1 120.5(9) . . ?
N1 C1 Ag1 174.8(8) . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C5 122.9(11) . . ?
C5 C6 H6 118.6 . . ?
N2 C2 H2 118.5 . . ?
N2 C2 C3 123.0(14) . . ?
C3 C2 H2 118.5 . . ?
C5 C4 C7 121.0(14) . . ?
C3 C4 C5 114.1(14) . . ?
C3 C4 C7 124.7(13) . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C2 C3 C4 122.1(14) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 119.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 C8 120.2(13) . . ?
C9 C8 C7 121.8(10) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 117.8(10) . . ?
C4 C7 C8 122.5(9) . . ?
C20 C7 C4 118.2(14) . . ?
C20 C7 C8 119.0(14) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.7(16) . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 119.8(12) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C14 120.1(12) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C7 C20 C15 120.0(13) . . ?
C7 C20 C19 120.0(13) . . ?
C19 C20 C15 120.0 . . ?

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 C6 C5 180.0 . . . . ?
Fe1 N2 C2 C3 180.0 . . . . ?
N2 C6 C5 C4 0.0 . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
C4 C7 C20 C15 173.0(12) . . . . ?
C4 C7 C20 C19 -7(2) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C8 -71.1(19) . . . . ?
C5 C4 C7 C20 114.7(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C8 102.6(15) . . . . ?
C3 C4 C7 C20 -71.7(19) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C8 C7 C4 12(2) . . . . ?
C9 C8 C7 C20 -173.7(14) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C7 173.1(16) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 -173.1(17) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 C7 -173.4(15) . . . . ?
C12 C13 C14 C15 176.1(17) . . . . ?
C13 C8 C7 C4 -174.6(13) . . . . ?
C13 C8 C7 C20 0(2) . . . . ?
C13 C14 C15 C16 178.7(16) . . . . ?
C13 C14 C15 C20 -5(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C13 C14 C15 3(3) . . . . ?
C8 C7 C20 C15 -1(2) . . . . ?
C8 C7 C20 C19 179.0(13) . . . . ?
C7 C4 C5 C6 174.3(7) . . . . ?
C7 C4 C3 C2 -174.1(7) . . . . ?
C14 C13 C8 C9 173.0(17) . . . . ?
C14 C13 C8 C7 -0.4(19) . . . . ?
C14 C15 C16 C17 176(2) . . . . ?
C14 C15 C20 C7 4(2) . . . . ?
C14 C15 C20 C19 -176(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C7 -179.6(18) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C7 179.6(18) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 497 electrons were 
found in a volume of 1183Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.88[NO2C6H5], 0.92[NO2C6H5] per Asymmetric Unit 
which account for 461 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.500 -0.013 592 249 '3.52 NO2C6H5'
2 0.499 1.000 -0.013 591 248 '3.68 NO2C6H5'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.948
####################################################################### 
# 
# 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_rt632_panauclbz_180k_auto
_database_code_depnum_ccdc_archive 'CCDC 2166375'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_rt632_panauclbz_180k_auto 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       12.8 Note
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the chlorobenzene guests
;
_vrf_PLAT250_rt632_panauclbz_180k_auto_2 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....       12.8 Note
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the chlorobenzene guests
;
_vrf_PLAT331_rt632_panauclbz_180k_auto 
;
PROBLEM: Small Aver Phenyl C-C Dist C103     --C108     .       1.34 Ang.
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the chlorobenzene guests
;
_vrf_PLAT910_rt632_panauclbz_180k_auto 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note
RESPONSE: Some of the FCF reflections were below theta minimum due to obstruction from the beam stop and were subsequently omitted from the final refinement
;
_vrf_PLAT973_rt632_panauclbz_180k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au3       1.56 eA-3
RESPONSE: The residual electronic density may be due to the strong absorption of the Au metal and the deterioration of the crystal during the SCO process.
;
# Added during the CSD deposition process: Wednesday 13 April 2022 04:01 PM
# end Validation Reply Form

_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26 Au2 Fe N6, 2(C6 H5 Cl)'
_chemical_formula_sum            'C54 H36 Au2 Cl2 Fe N6'
_chemical_formula_weight         1289.57
_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'
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'
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                   15.6161(5)
_cell_length_b                   18.2748(4)
_cell_length_c                   19.6811(5)
_cell_angle_alpha                90.508(2)
_cell_angle_beta                 106.812(2)
_cell_angle_gamma                108.781(2)
_cell_volume                     5057.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15137
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.1550
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    6.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  16.00   1.00    5.00    --  -15.35 -77.00  30.00   58
  2  ω    -42.00  16.00   1.00    5.00    --  -15.35 -77.00 150.00   58
  3  ω    -15.00  42.00   1.00    5.00    --   16.37  77.00-180.00   57
  4  ω    -15.00  42.00   1.00    5.00    --   16.37  77.00   0.00   57
  5  ω    -11.00  89.00   1.00    5.00    --   16.37  38.00-180.00  100
  6  ω    -53.00  38.00   1.00    5.00    --   16.37 -57.00-120.00   91
  7  ω     -5.00  85.00   1.00    5.00    --   16.37  57.00  30.00   90
  8  ω    -47.00 -20.00   1.00    5.00    --  -15.35  77.00 120.00   27
  9  ω    -42.00  16.00   1.00    5.00    --  -15.35 -77.00-150.00   58
 10  ω    -93.00 -39.00   1.00    5.00    --  -15.35-178.00-120.00   54
 11  ω     39.00  94.00   1.00    5.00    --   16.37 178.00 -90.00   55
 12  ω    -42.00  48.00   1.00    5.00    --   16.37 -77.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266080000
_diffrn_orient_matrix_UB_12      -0.0147126000
_diffrn_orient_matrix_UB_13      -0.0167438000
_diffrn_orient_matrix_UB_21      0.0428027000
_diffrn_orient_matrix_UB_22      0.0268703000
_diffrn_orient_matrix_UB_23      0.0230593000
_diffrn_orient_matrix_UB_31      0.0019255000
_diffrn_orient_matrix_UB_32      -0.0276355000
_diffrn_orient_matrix_UB_33      0.0249703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14434
_reflns_number_total             20602
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         20602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.059
_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)+(0.0455P)²+16.8124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1301
_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(Cl6) = Uanis(C117) = Uanis(C120) = Uanis(C118) = Uanis(C121) =
Uanis(C126) = Uanis(C119) = Uanis(Cl7) = Uanis(C123) = Uanis(C122) =
Uanis(C124) = Uanis(C125) = Uanis(C116)
Uanis(C115) = Uanis(C117) = Uanis(C120) = Uanis(C118) = Uanis(C126) =
Uanis(C121)
3. Others
 Fixed Sof: Cl3(0.75) Cl4(0.75) C98(0.75) H98(0.75) C97(0.75) C99(0.75)
 H99(0.75) C100(0.75) H100(0.75) C105(0.75) H105(0.75) C102(0.75) H102(0.75)
 C103(0.75) C106(0.75) H106(0.75) C104(0.75) H104(0.75) C101(0.75) H101(0.75)
 C108(0.75) H108(0.75) C107(0.75) H107(0.75) Cl1(0.5) Cl2(0.5) C91(0.5)
 C96(0.5) H96(0.5) C95(0.5) H95(0.5) C94(0.5) H94(0.5) C93(0.5) H93(0.5)
 C92(0.5) H92(0.5) C88(0.5) H88(0.5) C87(0.5) H87(0.5) C86(0.5) H86(0.5)
 C85(0.5) C90(0.5) H90(0.5) C89(0.5) H89(0.5) Cl6(0.25) C121(0.25) H121(0.25)
 C126(0.25) H126(0.25) C118(0.25) H118(0.25) C120(0.25) H120(0.25) C117(0.25)
 C115(0.25) H115(0.25) Cl7(0.25) C116(0.25) H116(0.25) C125(0.25) H125(0.25)
 C122(0.25) H122(0.25) C123(0.25) C124(0.25) H124(0.25) C119(0.25) H119(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C75(H75), C28(H28), C48(H48), C76(H76), C66(H66), C9(H9), C47(H47), C62(H62),
 C51(H51), C32(H32), C81(H81), C16(H16), C78(H78), C29(H29), C73(H73), C63(H63),
  C24(H24), C37(H37), C67(H67), C42(H42), C54(H54), C50(H50), C55(H55),
 C13(H13), C19(H19), C61(H61), C31(H31), C82(H82), C17(H17), C36(H36), C40(H40),
  C57(H57), C74(H74), C64(H64), C21(H21), C10(H10), C98(H98), C70(H70),
 C26(H26), C38(H38), C12(H12), C80(H80), C59(H59), C56(H56), C18(H18), C69(H69),
  C99(H99), C110(H110), C43(H43), C35(H35), C44(H44), C100(H100), C114(H114),
 C45(H45), C25(H25), C105(H105), C102(H102), C83(H83), C23(H23), C106(H106),
 C104(H104), C111(H111), C101(H101), C113(H113), C112(H112), C108(H108),
 C107(H107), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92), C88(H88),
 C87(H87), C86(H86), C90(H90), C89(H89), C121(H121), C126(H126), C118(H118),
 C120(H120), C115(H115), C116(H116), C125(H125), C122(H122), C124(H124),
 C119(H119)
4.b Fitted hexagon refined as free rotating group:
 C91(C96,C95,C94,C93,C92), C88(C87,C86,C85,C90,C89), C121(C126,C118,C120,C117,
 C115), C116(C125,C122,C123,C124,C119)
;
_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
Au2 Au 0.74827(2) 0.11469(2) 0.38013(2) 0.02441(9) Uani 1 1 d . . . . .
Au1 Au 0.21859(2) 0.10327(2) 0.35096(2) 0.02424(9) Uani 1 1 d . . . . .
Au4 Au 1.26973(2) 0.38656(2) 0.11693(2) 0.02683(10) Uani 1 1 d . . . . .
Au3 Au 0.79247(2) 0.39202(2) 0.16628(2) 0.02665(9) Uani 1 1 d . . . . .
Fe2 Fe 0.50382(7) 0.24931(6) 0.25729(5) 0.0144(2) Uani 1 1 d . . . . .
Fe3 Fe 1.000000 0.500000 0.000000 0.0141(3) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.000000 0.500000 0.0140(3) Uani 1 2 d S . P . .
Cl3 Cl -0.1287(2) -0.0580(2) 0.12667(19) 0.0568(10) Uani 0.75 1 d . . P . .
Cl5 Cl 0.6956(2) 0.35000(18) -0.05885(14) 0.0576(8) Uani 1 1 d . . . . .
Cl4 Cl 0.9332(6) 0.3591(4) 0.4683(3) 0.158(3) Uani 0.75 1 d . . P . .
N10 N 0.5532(5) 0.3243(4) 0.3589(3) 0.0211(15) Uani 1 1 d . . . . .
N9 N 0.0700(4) 0.0952(4) 0.5714(3) 0.0193(15) Uani 1 1 d . . . . .
N5 N 0.5892(5) 0.1816(4) 0.3076(3) 0.0210(15) Uani 1 1 d . . . . .
N11 N 0.4531(5) 0.1744(4) 0.1555(3) 0.0204(15) Uani 1 1 d . . . . .
N7 N 0.9304(5) 0.4490(4) 0.0754(3) 0.0258(16) Uani 1 1 d . . . . .
N3 N 0.3800(5) 0.1792(4) 0.2844(3) 0.0232(16) Uani 1 1 d . . . . .
N1 N 0.0773(5) 0.0419(4) 0.4388(3) 0.0215(15) Uani 1 1 d . . . . .
C1 C 0.1248(6) 0.0620(5) 0.4040(4) 0.0232(19) Uani 1 1 d . . . . .
N2 N 0.0945(5) -0.0457(4) 0.5482(3) 0.0192(15) Uani 1 1 d . . . . .
N6 N 0.6283(5) 0.3197(4) 0.2314(3) 0.0199(15) Uani 1 1 d . . . . .
N12 N 1.0851(4) 0.5998(4) 0.0814(3) 0.0198(15) Uani 1 1 d . . . . .
N4 N 0.4211(5) 0.3181(4) 0.2034(3) 0.0223(15) Uani 1 1 d . . . . .
C7 C 0.8826(6) 0.4294(5) 0.1108(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.6473(6) 0.1580(5) 0.3347(4) 0.0248(19) Uani 1 1 d . . . . .
N8 N 1.1071(5) 0.4495(4) 0.0415(3) 0.0257(16) Uani 1 1 d . . . . .
C3 C 0.3200(6) 0.1495(5) 0.3060(4) 0.0209(18) Uani 1 1 d . . . . .
C75 C 1.1305(7) 0.8158(6) 0.4200(5) 0.048(3) Uani 1 1 d . . . . .
H75 H 1.109408 0.819046 0.460331 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4950(6) 0.3482(5) 0.3845(4) 0.0207(18) Uani 1 1 d . . . . .
H28 H 0.431181 0.336594 0.354952 0.025 Uiso 1 1 calc R U . . .
C48 C 0.4876(6) 0.1171(5) 0.0606(4) 0.026(2) Uani 1 1 d . . . . .
H48 H 0.533450 0.107029 0.042556 0.032 Uiso 1 1 calc R U . . .
C76 C 1.2010(7) 0.8745(6) 0.4113(5) 0.043(3) Uani 1 1 d . . . . .
H76 H 1.228574 0.920375 0.444202 0.052 Uiso 1 1 calc R U . . .
C66 C 1.1207(6) 0.5895(5) 0.1495(4) 0.0237(19) Uani 1 1 d . . . . .
H66 H 1.112844 0.537871 0.161113 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6906(6) 0.3486(5) 0.2121(4) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.1021(5) 0.0901(5) 0.6408(4) 0.0192(17) Uani 1 1 d . . . . .
H9 H 0.093595 0.039765 0.655901 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5141(6) 0.1571(5) 0.1271(4) 0.0239(19) Uani 1 1 d . . . . .
H47 H 0.579302 0.173620 0.154615 0.029 Uiso 1 1 calc R U . . .
C62 C 0.2407(7) -0.1981(6) -0.0785(5) 0.040(2) Uani 1 1 d . . . . .
H62 H 0.213758 -0.253241 -0.084173 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3629(6) 0.1491(5) 0.1165(4) 0.031(2) Uani 1 1 d . . . . .
H51 H 0.318414 0.159788 0.135747 0.037 Uiso 1 1 calc R U . . .
C72 C 1.1932(6) 0.8000(5) 0.3028(4) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.6436(6) 0.3452(5) 0.4007(4) 0.027(2) Uani 1 1 d . . . . .
H32 H 0.687354 0.330891 0.383299 0.032 Uiso 1 1 calc R U . . .
C81 C 1.4653(7) 0.9807(5) 0.2269(5) 0.037(2) Uani 1 1 d . . . . .
H81 H 1.516239 1.023040 0.221104 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3292(6) 0.0454(5) -0.1827(4) 0.029(2) Uani 1 1 d . . . . .
C77 C 1.2361(6) 0.8691(5) 0.3522(4) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.0901(6) 0.2483(5) 0.7935(4) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.057938 0.202379 0.760814 0.037 Uiso 1 1 calc R U . . .
C78 C 1.3108(6) 0.9305(5) 0.3432(4) 0.034(2) Uani 1 1 d . . . . .
H78 H 1.336740 0.976785 0.375404 0.041 Uiso 1 1 calc R U . . .
C71 C 1.2297(6) 0.7948(5) 0.2451(4) 0.0253(19) Uani 1 1 d . . . . .
C29 C 0.5210(6) 0.3878(5) 0.4501(4) 0.029(2) Uani 1 1 d . . . . .
H29 H 0.475673 0.401544 0.466001 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3634(6) 0.0891(5) -0.1124(4) 0.027(2) Uani 1 1 d . . . . .
C73 C 1.1153(7) 0.7414(6) 0.3124(4) 0.036(2) Uani 1 1 d . . . . .
H73 H 1.082773 0.696718 0.278236 0.043 Uiso 1 1 calc R U . . .
C63 C 0.2759(7) -0.1558(6) -0.0101(5) 0.040(2) Uani 1 1 d . . . . .
H63 H 0.272723 -0.183313 0.030354 0.049 Uiso 1 1 calc R U . . .
C49 C 0.3918(6) 0.0916(5) 0.0205(4) 0.0229(18) Uani 1 1 d . . . . .
C79 C 1.3488(6) 0.9253(5) 0.2872(4) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.4466(7) 0.4797(6) 0.7094(5) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.499939 0.520834 0.705369 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6021(7) 0.3329(6) 0.7425(5) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.590094 0.305830 0.781564 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6138(6) 0.4080(5) 0.4934(4) 0.0227(18) Uani 1 1 d . . . . .
C67 C 1.1682(6) 0.6498(5) 0.2041(4) 0.0232(19) Uani 1 1 d . . . . .
H67 H 1.192004 0.639031 0.251694 0.028 Uiso 1 1 calc R U . . .
C42 C 0.7618(6) 0.6573(5) 0.6529(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.782674 0.685288 0.698967 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6616(6) 0.4534(5) 0.6943(4) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.1676(6) 0.3060(5) 0.7816(4) 0.029(2) Uani 1 1 d . . . . .
C54 C 0.4012(7) 0.1706(6) -0.1079(5) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.423468 0.200218 -0.062534 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3295(6) 0.1085(5) 0.0502(4) 0.032(2) Uani 1 1 d . . . . .
H50 H 0.263518 0.091949 0.024680 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4070(7) 0.2087(6) -0.1669(5) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.432162 0.263900 -0.162593 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0825(6) 0.1682(5) 0.5519(4) 0.0224(18) Uani 1 1 d . . . . .
H13 H 0.060189 0.173960 0.502683 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1750(7) 0.3827(6) 0.8883(5) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.202756 0.429190 0.920293 0.053 Uiso 1 1 calc R U . . .
C61 C 0.2459(7) -0.1588(6) -0.1360(5) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.222728 -0.187316 -0.181959 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6768(6) 0.3863(5) 0.4674(4) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.741654 0.399503 0.495152 0.039 Uiso 1 1 calc R U . . .
C82 C 1.4304(6) 0.9093(5) 0.1821(4) 0.031(2) Uani 1 1 d . . . . .
H82 H 1.460780 0.903210 0.148042 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2105(7) 0.3763(5) 0.8297(5) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.0600(7) 0.2563(6) 0.8501(5) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.008618 0.215484 0.857333 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5761(7) 0.2908(6) 0.6740(4) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.547393 0.235750 0.667882 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7060(6) 0.5347(5) 0.7020(4) 0.032(2) Uani 1 1 d . . . . .
H40 H 0.727659 0.562644 0.748153 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3250(7) 0.4290(5) 0.7658(5) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.3567(6) 0.0467(5) -0.0528(4) 0.027(2) Uani 1 1 d . . . . .
C57 C 0.3366(6) 0.0861(6) -0.2422(4) 0.035(2) Uani 1 1 d . . . . .
H57 H 0.314347 0.057922 -0.288225 0.042 Uiso 1 1 calc R U . . .
C74 C 1.0856(7) 0.7478(6) 0.3700(4) 0.037(2) Uani 1 1 d . . . . .
H74 H 1.034382 0.706506 0.376865 0.045 Uiso 1 1 calc R U . . .
C60 C 0.2845(6) -0.0768(5) -0.1299(4) 0.029(2) Uani 1 1 d . . . . .
C64 C 0.3140(6) -0.0773(5) -0.0005(4) 0.028(2) Uani 1 1 d . . . . .
H64 H 0.337360 -0.050788 0.046371 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2847(7) 0.4367(6) 0.8193(5) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.308763 0.484545 0.849144 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1471(6) 0.1534(5) 0.6922(4) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.169265 0.145970 0.741054 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6473(6) 0.4519(5) 0.5659(4) 0.026(2) Uani 1 1 d . . . . .
C98 C 0.0566(8) -0.0369(6) 0.1856(6) 0.033(3) Uani 0.75 1 d . . P . .
H98 H 0.047627 -0.025119 0.229556 0.039 Uiso 0.75 1 calc R U P . .
C70 C 1.0994(5) 0.6736(5) 0.0666(4) 0.0210(18) Uani 1 1 d . . . . .
H70 H 1.076043 0.682253 0.018293 0.025 Uiso 1 1 calc R U . . .
C68 C 1.1814(6) 0.7268(5) 0.1892(4) 0.0253(19) Uani 1 1 d . . . . .
C14 C 0.2046(6) 0.2976(5) 0.7252(4) 0.0239(19) Uani 1 1 d . . . . .
C97 C -0.0186(7) -0.0557(6) 0.1236(6) 0.025(3) Uani 0.75 1 d . . P . .
C26 C 0.3341(6) 0.3495(5) 0.6693(4) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.310913 0.302683 0.638176 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7191(6) 0.5748(5) 0.6451(4) 0.028(2) Uani 1 1 d . . . . .
C27 C 0.2851(6) 0.3565(5) 0.7190(4) 0.027(2) Uani 1 1 d . . . . .
C38 C 0.6436(7) 0.4111(6) 0.7519(5) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.661197 0.438310 0.797931 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1258(6) 0.2335(5) 0.5999(4) 0.0247(19) Uani 1 1 d . . . . .
H12 H 0.132836 0.283208 0.583616 0.030 Uiso 1 1 calc R U . . .
C80 C 1.4255(6) 0.9878(5) 0.2777(5) 0.035(2) Uani 1 1 d . . . . .
H80 H 1.448944 1.035443 0.307716 0.042 Uiso 1 1 calc R U . . .
C59 C 0.2898(6) -0.0368(5) -0.1889(4) 0.031(2) Uani 1 1 d . . . . .
H59 H 0.266230 -0.065402 -0.234881 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6333(6) 0.4098(5) 0.6245(4) 0.0234(19) Uani 1 1 d . . . . .
C65 C 0.3195(6) -0.0338(5) -0.0595(4) 0.0258(19) Uani 1 1 d . . . . .
C56 C 0.3746(7) 0.1641(6) -0.2352(5) 0.042(3) Uani 1 1 d . . . . .
H56 H 0.379957 0.189988 -0.276240 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1045(7) 0.3249(6) 0.8988(5) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.083648 0.329622 0.938930 0.056 Uiso 1 1 calc R U . . .
C109 C 0.6033(7) 0.3628(5) -0.0333(4) 0.035(2) Uani 1 1 d . . . . .
C69 C 1.1457(6) 0.7375(5) 0.1172(4) 0.0217(18) Uani 1 1 d . . . . .
H69 H 1.153450 0.788340 0.103443 0.026 Uiso 1 1 calc R U . . .
C84 C 1.3088(6) 0.8554(5) 0.2390(4) 0.0235(19) Uani 1 1 d . . . . .
C99 C 0.1449(9) -0.0349(7) 0.1842(8) 0.043(4) Uani 0.75 1 d . . P . .
H99 H 0.196386 -0.023625 0.227244 0.051 Uiso 0.75 1 calc R U P . .
C110 C 0.5803(7) 0.3265(5) 0.0231(4) 0.037(2) Uani 1 1 d . . . . .
H110 H 0.614081 0.294677 0.047463 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7734(7) 0.6968(6) 0.5965(5) 0.041(2) Uani 1 1 d . . . . .
H43 H 0.801321 0.751891 0.603066 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5921(6) 0.3287(5) 0.6181(5) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.574978 0.299656 0.573112 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6886(6) 0.5326(5) 0.5757(4) 0.0249(19) Uani 1 1 d . . . . .
C44 C 0.7442(7) 0.6564(6) 0.5288(5) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.753019 0.684333 0.489508 0.052 Uiso 1 1 calc R U . . .
C100 C 0.1575(9) -0.0490(7) 0.1222(8) 0.040(3) Uani 0.75 1 d . . P . .
H100 H 0.219028 -0.045796 0.121145 0.048 Uiso 0.75 1 calc R U P . .
C114 C 0.5565(9) 0.4085(7) -0.0709(6) 0.061(3) Uani 1 1 d . . . . .
H114 H 0.573623 0.432559 -0.109884 0.073 Uiso 1 1 calc R U . . .
C45 C 0.7031(6) 0.5770(5) 0.5180(5) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.683875 0.550921 0.471317 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4132(6) 0.4078(5) 0.6649(5) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.445469 0.400370 0.632669 0.043 Uiso 1 1 calc R U . . .
C105 C 0.9202(13) 0.5150(9) 0.3278(9) 0.066(5) Uani 0.75 1 d . . P . .
H105 H 0.879317 0.542768 0.305875 0.079 Uiso 0.75 1 calc R U P . .
C102 C -0.0043(9) -0.0715(7) 0.0611(6) 0.041(3) Uani 0.75 1 d . . P . .
H102 H -0.056020 -0.085138 0.018037 0.049 Uiso 0.75 1 calc R U P . .
C11 C 0.1598(6) 0.2277(5) 0.6728(4) 0.0222(18) Uani 1 1 d . . . . .
C83 C 1.3548(6) 0.8498(5) 0.1872(4) 0.028(2) Uani 1 1 d . . . . .
H83 H 1.331751 0.803348 0.155588 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4037(7) 0.4897(5) 0.7567(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.426153 0.538554 0.784816 0.048 Uiso 1 1 calc R U . . .
C103 C 0.9602(17) 0.4293(11) 0.4088(9) 0.089(6) Uani 0.75 1 d . . P . .
C106 C 0.9978(15) 0.5250(10) 0.3117(9) 0.071(5) Uani 0.75 1 d . . P . .
H106 H 1.009235 0.557535 0.275556 0.085 Uiso 0.75 1 calc R U P . .
C104 C 0.8966(12) 0.4657(11) 0.3755(10) 0.075(5) Uani 0.75 1 d . . P . .
H104 H 0.838479 0.456407 0.385791 0.090 Uiso 0.75 1 calc R U P . .
C111 C 0.5061(8) 0.3370(6) 0.0440(5) 0.049(3) Uani 1 1 d . . . . .
H111 H 0.489658 0.313360 0.083351 0.059 Uiso 1 1 calc R U . . .
C101 C 0.0839(11) -0.0681(8) 0.0595(7) 0.048(4) Uani 0.75 1 d . . P . .
H101 H 0.093978 -0.078789 0.015703 0.057 Uiso 0.75 1 calc R U P . .
C113 C 0.4828(10) 0.4183(9) -0.0498(6) 0.086(5) Uani 1 1 d . . . . .
H113 H 0.448821 0.450064 -0.074022 0.104 Uiso 1 1 calc R U . . .
C112 C 0.4590(10) 0.3809(9) 0.0074(7) 0.085(4) Uani 1 1 d . . . . .
H112 H 0.407634 0.387039 0.020699 0.102 Uiso 1 1 calc R U . . .
C108 C 1.0438(15) 0.4460(12) 0.3931(11) 0.091(6) Uani 0.75 1 d . . P . .
H108 H 1.090386 0.424647 0.418023 0.109 Uiso 0.75 1 calc R U P . .
C107 C 1.0604(15) 0.4937(11) 0.3414(12) 0.088(6) Uani 0.75 1 d . . P . .
H107 H 1.116439 0.503379 0.328005 0.105 Uiso 0.75 1 calc R U P . .
C4 C 0.3670(6) 0.3429(5) 0.1705(4) 0.0236(19) Uani 1 1 d . . . . .
C8 C 1.1678(6) 0.4280(5) 0.0668(4) 0.0246(19) Uani 1 1 d . . . . .
C2 C 0.1509(6) -0.0703(5) 0.5752(4) 0.0227(19) Uani 1 1 d . . . . .
Cl1 Cl 0.3038(5) 0.1577(4) 0.5654(3) 0.0537(16) Uani 0.5 1 d . . P A -2
Cl2 Cl 0.5496(5) 0.1699(4) 0.4680(4) 0.0628(19) Uani 0.5 1 d . . P B -1
C91 C 0.4656(9) 0.1507(8) 0.5097(7) 0.029(4) Uani 0.5 1 d G . P B -1
C96 C 0.3992(10) 0.1887(7) 0.4948(7) 0.043(7) Uani 0.5 1 d G . P B -1
H96 H 0.402102 0.226585 0.461968 0.052 Uiso 0.5 1 calc R U P B -1
C95 C 0.3286(9) 0.1713(8) 0.5279(7) 0.034(5) Uani 0.5 1 d G . P B -1
H95 H 0.283298 0.197291 0.517636 0.041 Uiso 0.5 1 calc R U P B -1
C94 C 0.3244(9) 0.1159(8) 0.5759(7) 0.046(6) Uani 0.5 1 d G . P B -1
H94 H 0.276178 0.104051 0.598477 0.056 Uiso 0.5 1 calc R U P B -1
C93 C 0.3908(11) 0.0780(8) 0.5908(7) 0.040(6) Uani 0.5 1 d G . P B -1
H93 H 0.387861 0.040105 0.623650 0.048 Uiso 0.5 1 calc R U P B -1
C92 C 0.4613(9) 0.0954(8) 0.5578(8) 0.047(7) Uani 0.5 1 d G . P B -1
H92 H 0.506665 0.069399 0.567983 0.056 Uiso 0.5 1 calc R U P B -1
C88 C 0.5184(9) 0.0946(9) 0.4893(7) 0.056(6) Uani 0.5 1 d G . P A -2
H88 H 0.563826 0.081300 0.473257 0.067 Uiso 0.5 1 calc R U P A -2
C87 C 0.4946(10) 0.1595(8) 0.4674(7) 0.044(6) Uani 0.5 1 d G . P A -2
H87 H 0.523750 0.190612 0.436446 0.053 Uiso 0.5 1 calc R U P A -2
C86 C 0.4281(11) 0.1790(7) 0.4909(8) 0.032(6) Uani 0.5 1 d G . P A -2
H86 H 0.411783 0.223412 0.475982 0.038 Uiso 0.5 1 calc R U P A -2
C85 C 0.3853(9) 0.1336(8) 0.5363(7) 0.044(5) Uani 0.5 1 d G . P A -2
C90 C 0.4092(11) 0.0687(8) 0.5581(7) 0.048(7) Uani 0.5 1 d G . P A -2
H90 H 0.379966 0.037588 0.589141 0.057 Uiso 0.5 1 calc R U P A -2
C89 C 0.4757(11) 0.0492(7) 0.5347(7) 0.047(6) Uani 0.5 1 d G . P A -2
H89 H 0.491933 0.004787 0.549606 0.057 Uiso 0.5 1 calc R U P A -2
Cl6 Cl -0.0475(7) 0.2009(6) 0.3194(6) 0.054(2) Uani 0.25 1 d . . P C -2
C121 C 0.0540(19) 0.1727(15) 0.1654(15) 0.054(2) Uani 0.25 1 d G . P C -2
H121 H 0.074272 0.134532 0.148000 0.064 Uiso 0.25 1 calc R U P C -2
C126 C 0.0588(19) 0.2403(17) 0.1326(12) 0.054(2) Uani 0.25 1 d G . P C -2
H126 H 0.082253 0.248356 0.092767 0.064 Uiso 0.25 1 calc R U P C -2
C118 C 0.029(2) 0.2961(13) 0.1580(15) 0.054(2) Uani 0.25 1 d G . P C -2
H118 H 0.032414 0.342306 0.135531 0.064 Uiso 0.25 1 calc R U P C -2
C120 C -0.005(2) 0.2843(15) 0.2162(16) 0.054(2) Uani 0.25 1 d G . P C -2
H120 H -0.025405 0.322432 0.233527 0.064 Uiso 0.25 1 calc R U P C -2
C117 C -0.0099(19) 0.2167(17) 0.2490(13) 0.054(2) Uani 0.25 1 d G . P C -2
C115 C 0.020(2) 0.1609(14) 0.2236(15) 0.054(2) Uani 0.25 1 d G . P C -2
H115 H 0.016452 0.114658 0.245997 0.064 Uiso 0.25 1 calc R U P C -2
Cl7 Cl 0.0542(7) 0.2106(6) 0.1072(6) 0.054(2) Uani 0.25 1 d . . P D -1
C116 C -0.0339(18) 0.2437(17) 0.2947(12) 0.054(2) Uani 0.25 1 d G . P D -1
H116 H -0.053953 0.252798 0.334219 0.064 Uiso 0.25 1 calc R U P D -1
C125 C -0.0183(19) 0.1744(15) 0.2838(14) 0.054(2) Uani 0.25 1 d G . P D -1
H125 H -0.027733 0.136170 0.315816 0.064 Uiso 0.25 1 calc R U P D -1
C122 C 0.011(2) 0.1611(13) 0.2260(16) 0.054(2) Uani 0.25 1 d G . P D -1
H122 H 0.021657 0.113708 0.218507 0.064 Uiso 0.25 1 calc R U P D -1
C123 C 0.025(2) 0.2170(17) 0.1791(13) 0.054(2) Uani 0.25 1 d G . P D -1
C124 C 0.009(2) 0.2863(15) 0.1900(14) 0.054(2) Uani 0.25 1 d G . P D -1
H124 H 0.018607 0.324503 0.158001 0.064 Uiso 0.25 1 calc R U P D -1
C119 C -0.020(2) 0.2996(13) 0.2478(16) 0.054(2) Uani 0.25 1 d G . P D -1
H119 H -0.030782 0.346966 0.255311 0.064 Uiso 0.25 1 calc R U P D -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
Au2 C5 1.977(8) . ?
Au2 C2 1.985(8) 2_656 ?
Au1 C1 1.997(8) . ?
Au1 C3 1.991(8) . ?
Au4 C4 1.981(8) 1_655 ?
Au4 C8 1.990(8) . ?
Au3 C7 1.980(9) . ?
Au3 C6 2.000(8) . ?
Fe2 N10 2.203(6) . ?
Fe2 N5 2.147(6) . ?
Fe2 N11 2.203(6) . ?
Fe2 N3 2.162(7) . ?
Fe2 N6 2.161(6) . ?
Fe2 N4 2.156(6) . ?
Fe3 N7 2.134(6) . ?
Fe3 N7 2.134(6) 2_765 ?
Fe3 N12 2.194(6) . ?
Fe3 N12 2.194(6) 2_765 ?
Fe3 N8 2.129(7) 2_765 ?
Fe3 N8 2.129(7) . ?
Fe1 N9 2.011(6) . ?
Fe1 N9 2.011(6) 2_556 ?
Fe1 N1 1.938(6) 2_556 ?
Fe1 N1 1.938(6) . ?
Fe1 N2 1.942(6) 2_556 ?
Fe1 N2 1.942(6) . ?
Cl3 C97 1.726(11) . ?
Cl5 C109 1.738(10) . ?
Cl4 C103 1.778(16) . ?
N10 C28 1.337(9) . ?
N10 C32 1.338(10) . ?
N9 C9 1.326(9) . ?
N9 C13 1.358(9) . ?
N5 C5 1.128(9) . ?
N11 C47 1.349(9) . ?
N11 C51 1.316(10) . ?
N7 C7 1.143(10) . ?
N3 C3 1.124(9) . ?
N1 C1 1.131(9) . ?
N2 C2 1.118(9) . ?
N6 C6 1.121(9) . ?
N12 C66 1.335(9) . ?
N12 C70 1.343(9) . ?
N4 C4 1.130(9) . ?
N8 C8 1.128(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.321(13) . ?
C75 C74 1.423(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.359(10) . ?
C48 H48 0.9500 . ?
C48 C47 1.376(10) . ?
C48 C49 1.393(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.438(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(11) . ?
C47 H47 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.412(12) . ?
C62 C61 1.353(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.366(11) . ?
C72 C77 1.430(11) . ?
C72 C71 1.425(11) . ?
C72 C73 1.399(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.422(12) . ?
C81 C80 1.345(12) . ?
C58 C53 1.455(11) . ?
C58 C57 1.406(11) . ?
C58 C59 1.418(12) . ?
C77 C78 1.389(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.407(12) . ?
C16 C17 1.352(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.412(12) . ?
C71 C68 1.488(11) . ?
C71 C84 1.405(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(11) . ?
C53 C54 1.406(12) . ?
C53 C52 1.422(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.361(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.353(12) . ?
C49 C50 1.381(11) . ?
C49 C52 1.512(10) . ?
C79 C80 1.423(12) . ?
C79 C84 1.429(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.428(13) . ?
C24 C23 1.336(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.426(12) . ?
C37 C38 1.352(13) . ?
C30 C31 1.387(11) . ?
C30 C33 1.494(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.403(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.425(12) . ?
C42 C43 1.354(12) . ?
C39 C40 1.408(12) . ?
C39 C38 1.422(11) . ?
C39 C34 1.456(11) . ?
C15 C20 1.433(12) . ?
C15 C14 1.419(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(12) . ?
C50 H50 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.431(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.366(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.436(12) . ?
C19 C18 1.325(13) . ?
C61 H61 0.9500 . ?
C61 C60 1.414(12) . ?
C31 H31 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.353(11) . ?
C20 C21 1.386(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.417(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.347(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(11) . ?
C22 C21 1.401(12) . ?
C22 C27 1.451(11) . ?
C22 C23 1.424(12) . ?
C52 C65 1.387(12) . ?
C57 H57 0.9500 . ?
C57 C56 1.344(13) . ?
C74 H74 0.9500 . ?
C60 C59 1.385(11) . ?
C60 C65 1.449(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.419(11) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(11) . ?
C33 C34 1.423(10) . ?
C33 C46 1.393(11) . ?
C98 H98 0.9500 . ?
C98 C97 1.374(14) . ?
C98 C99 1.376(17) . ?
C70 H70 0.9500 . ?
C70 C69 1.376(11) . ?
C68 C69 1.406(10) . ?
C14 C27 1.405(11) . ?
C14 C11 1.473(11) . ?
C97 C102 1.357(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.433(11) . ?
C26 C25 1.373(12) . ?
C41 C46 1.433(11) . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.396(10) . ?
C80 H80 0.9500 . ?
C59 H59 0.9500 . ?
C34 C35 1.400(12) . ?
C56 H56 0.9500 . ?
C18 H18 0.9500 . ?
C109 C110 1.375(11) . ?
C109 C114 1.368(13) . ?
C69 H69 0.9500 . ?
C84 C83 1.425(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.327(17) . ?
C110 H110 0.9500 . ?
C110 C111 1.402(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(12) . ?
C35 H35 0.9500 . ?
C46 C45 1.430(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(13) . ?
C100 H100 0.9500 . ?
C100 C101 1.370(18) . ?
C114 H114 0.9500 . ?
C114 C113 1.392(15) . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.30(2) . ?
C105 C104 1.35(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.368(17) . ?
C83 H83 0.9500 . ?
C23 H23 0.9500 . ?
C103 C104 1.38(2) . ?
C103 C108 1.37(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.29(2) . ?
C104 H104 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.337(15) . ?
C101 H101 0.9500 . ?
C113 H113 0.9500 . ?
C113 C112 1.402(16) . ?
C112 H112 0.9500 . ?
C108 H108 0.9500 . ?
C108 C107 1.37(2) . ?
C107 H107 0.9500 . ?
Cl1 C85 1.709(12) . ?
Cl2 C91 1.689(11) . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C88 C89 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
Cl6 C117 1.65(2) . ?
C121 H121 0.9500 . ?
C121 C126 1.3900 . ?
C121 C115 1.3900 . ?
C126 H126 0.9500 . ?
C126 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C117 1.3900 . ?
C117 C115 1.3900 . ?
C115 H115 0.9500 . ?
Cl7 C123 1.62(2) . ?
C116 H116 0.9500 . ?
C116 C125 1.3900 . ?
C116 C119 1.3900 . ?
C125 H125 0.9500 . ?
C125 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C119 1.3900 . ?
C119 H119 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
C5 Au2 C2 179.4(3) . 2_656 ?
C3 Au1 C1 175.1(3) . . ?
C4 Au4 C8 176.7(3) 1_655 . ?
C7 Au3 C6 173.7(3) . . ?
N5 Fe2 N10 89.4(2) . . ?
N5 Fe2 N11 91.1(2) . . ?
N5 Fe2 N3 94.0(2) . . ?
N5 Fe2 N6 85.8(2) . . ?
N5 Fe2 N4 177.6(2) . . ?
N11 Fe2 N10 179.4(2) . . ?
N3 Fe2 N10 89.9(2) . . ?
N3 Fe2 N11 89.7(2) . . ?
N6 Fe2 N10 89.5(2) . . ?
N6 Fe2 N11 90.8(2) . . ?
N6 Fe2 N3 179.4(2) . . ?
N4 Fe2 N10 91.9(2) . . ?
N4 Fe2 N11 87.6(2) . . ?
N4 Fe2 N3 88.0(2) . . ?
N4 Fe2 N6 92.2(2) . . ?
N7 Fe3 N7 180.0(3) 2_765 . ?
N7 Fe3 N12 92.4(2) . 2_765 ?
N7 Fe3 N12 87.6(2) . . ?
N7 Fe3 N12 92.4(2) 2_765 . ?
N7 Fe3 N12 87.6(2) 2_765 2_765 ?
N12 Fe3 N12 180.0 . 2_765 ?
N8 Fe3 N7 90.2(3) 2_765 2_765 ?
N8 Fe3 N7 90.2(3) . . ?
N8 Fe3 N7 89.8(3) 2_765 . ?
N8 Fe3 N7 89.8(3) . 2_765 ?
N8 Fe3 N12 92.1(2) 2_765 . ?
N8 Fe3 N12 87.9(2) . . ?
N8 Fe3 N12 92.1(2) . 2_765 ?
N8 Fe3 N12 87.9(2) 2_765 2_765 ?
N8 Fe3 N8 180.0 2_765 . ?
N9 Fe1 N9 180.0 2_556 . ?
N1 Fe1 N9 91.3(3) . . ?
N1 Fe1 N9 88.7(3) 2_556 . ?
N1 Fe1 N9 88.7(3) . 2_556 ?
N1 Fe1 N9 91.3(3) 2_556 2_556 ?
N1 Fe1 N1 180.0 . 2_556 ?
N1 Fe1 N2 88.0(3) . . ?
N1 Fe1 N2 92.0(3) 2_556 . ?
N1 Fe1 N2 88.0(3) 2_556 2_556 ?
N1 Fe1 N2 92.0(3) . 2_556 ?
N2 Fe1 N9 90.8(3) 2_556 . ?
N2 Fe1 N9 90.8(3) . 2_556 ?
N2 Fe1 N9 89.2(3) 2_556 2_556 ?
N2 Fe1 N9 89.2(3) . . ?
N2 Fe1 N2 180.0 2_556 . ?
C28 N10 Fe2 122.9(5) . . ?
C28 N10 C32 116.0(7) . . ?
C32 N10 Fe2 121.1(5) . . ?
C9 N9 Fe1 121.7(5) . . ?
C9 N9 C13 116.3(7) . . ?
C13 N9 Fe1 122.0(5) . . ?
C5 N5 Fe2 167.6(7) . . ?
C47 N11 Fe2 121.4(5) . . ?
C51 N11 Fe2 122.0(6) . . ?
C51 N11 C47 116.4(7) . . ?
C7 N7 Fe3 167.5(7) . . ?
C3 N3 Fe2 171.0(7) . . ?
C1 N1 Fe1 175.1(7) . . ?
N1 C1 Au1 174.4(7) . . ?
C2 N2 Fe1 177.8(7) . . ?
C6 N6 Fe2 171.4(7) . . ?
C66 N12 Fe3 120.9(5) . . ?
C66 N12 C70 116.6(7) . . ?
C70 N12 Fe3 122.3(5) . . ?
C4 N4 Fe2 168.9(7) . . ?
N7 C7 Au3 176.1(8) . . ?
N5 C5 Au2 178.6(8) . . ?
C8 N8 Fe3 174.6(7) . . ?
N3 C3 Au1 175.5(7) . . ?
C76 C75 H75 119.5 . . ?
C76 C75 C74 121.0(9) . . ?
C74 C75 H75 119.5 . . ?
N10 C28 H28 117.8 . . ?
N10 C28 C29 124.3(7) . . ?
C29 C28 H28 117.8 . . ?
C47 C48 H48 120.9 . . ?
C47 C48 C49 118.2(8) . . ?
C49 C48 H48 120.9 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.1(9) . . ?
C77 C76 H76 120.0 . . ?
N12 C66 H66 118.2 . . ?
N12 C66 C67 123.6(8) . . ?
C67 C66 H66 118.2 . . ?
N6 C6 Au3 173.0(7) . . ?
N9 C9 H9 118.0 . . ?
N9 C9 C10 124.0(7) . . ?
C10 C9 H9 118.0 . . ?
N11 C47 C48 124.0(8) . . ?
N11 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(9) . . ?
N11 C51 H51 118.0 . . ?
N11 C51 C50 124.1(8) . . ?
C50 C51 H51 118.0 . . ?
C71 C72 C77 118.7(8) . . ?
C73 C72 C77 118.2(8) . . ?
C73 C72 C71 123.1(8) . . ?
N10 C32 H32 118.1 . . ?
N10 C32 C31 123.8(8) . . ?
C31 C32 H32 118.1 . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C80 C81 C82 119.4(9) . . ?
C57 C58 C53 118.9(8) . . ?
C57 C58 C59 122.2(8) . . ?
C59 C58 C53 118.9(7) . . ?
C72 C77 C76 119.3(8) . . ?
C78 C77 C76 120.2(8) . . ?
C78 C77 C72 120.5(8) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 121.9(8) . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.2(8) . . ?
C79 C78 H78 119.4 . . ?
C72 C71 C68 120.0(8) . . ?
C84 C71 C72 120.2(8) . . ?
C84 C71 C68 119.7(7) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C54 C53 C58 117.7(8) . . ?
C54 C53 C52 124.4(8) . . ?
C52 C53 C58 118.0(8) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(9) . . ?
C74 C73 H73 119.6 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(9) . . ?
C64 C63 H63 119.1 . . ?
C48 C49 C52 121.5(7) . . ?
C50 C49 C48 117.6(7) . . ?
C50 C49 C52 120.9(7) . . ?
C78 C79 C80 121.6(8) . . ?
C78 C79 C84 118.8(8) . . ?
C80 C79 C84 119.6(8) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(8) . . ?
C29 C30 C31 117.7(7) . . ?
C29 C30 C33 122.1(7) . . ?
C31 C30 C33 120.2(7) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(7) . . ?
C68 C67 H67 120.0 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C43 C42 C41 121.8(9) . . ?
C40 C39 C38 123.0(8) . . ?
C40 C39 C34 119.0(7) . . ?
C38 C39 C34 117.9(8) . . ?
C16 C15 C20 117.2(8) . . ?
C16 C15 C14 123.4(8) . . ?
C14 C15 C20 119.3(8) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(9) . . ?
C55 C54 H54 118.9 . . ?
C51 C50 C49 119.8(8) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.0(9) . . ?
C56 C55 H55 120.5 . . ?
N9 C13 H13 118.5 . . ?
N9 C13 C12 123.0(7) . . ?
C12 C13 H13 118.5 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(9) . . ?
C62 C61 H61 118.9 . . ?
C62 C61 C60 122.3(8) . . ?
C60 C61 H61 118.9 . . ?
C32 C31 C30 118.8(8) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.1(8) . . ?
C83 C82 H82 119.5 . . ?
C15 C20 C19 118.7(9) . . ?
C21 C20 C15 120.2(8) . . ?
C21 C20 C19 121.1(9) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(9) . . ?
C18 C17 H17 119.7 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(9) . . ?
C35 C36 H36 119.9 . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.1(8) . . ?
C41 C40 H40 118.9 . . ?
C21 C22 C27 118.4(9) . . ?
C21 C22 C23 121.9(9) . . ?
C23 C22 C27 119.7(9) . . ?
C53 C52 C49 118.4(8) . . ?
C65 C52 C53 122.5(7) . . ?
C65 C52 C49 119.1(7) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.4(8) . . ?
C56 C57 H57 119.3 . . ?
C75 C74 H74 119.7 . . ?
C73 C74 C75 120.6(9) . . ?
C73 C74 H74 119.7 . . ?
C61 C60 C65 118.4(8) . . ?
C59 C60 C61 122.0(8) . . ?
C59 C60 C65 119.6(8) . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.0(8) . . ?
C65 C64 H64 119.5 . . ?
C20 C21 C22 121.6(9) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C34 C33 C30 118.6(7) . . ?
C46 C33 C30 120.9(7) . . ?
C46 C33 C34 120.5(7) . . ?
C97 C98 H98 119.8 . . ?
C97 C98 C99 120.4(12) . . ?
C99 C98 H98 119.8 . . ?
N12 C70 H70 117.9 . . ?
N12 C70 C69 124.1(7) . . ?
C69 C70 H70 117.9 . . ?
C67 C68 C71 123.3(7) . . ?
C67 C68 C69 116.2(7) . . ?
C69 C68 C71 120.5(7) . . ?
C15 C14 C11 120.9(7) . . ?
C27 C14 C15 119.8(8) . . ?
C27 C14 C11 119.3(7) . . ?
C98 C97 Cl3 119.5(9) . . ?
C102 C97 Cl3 121.4(9) . . ?
C102 C97 C98 119.1(11) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(9) . . ?
C42 C41 C46 119.0(8) . . ?
C40 C41 C42 121.9(8) . . ?
C40 C41 C46 119.1(8) . . ?
C14 C27 C22 120.3(8) . . ?
C14 C27 C26 123.8(8) . . ?
C26 C27 C22 115.9(8) . . ?
C37 C38 C39 121.2(8) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C81 C80 C79 121.3(9) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(8) . . ?
C60 C59 H59 119.0 . . ?
C33 C34 C39 118.3(8) . . ?
C35 C34 C39 118.4(7) . . ?
C35 C34 C33 123.3(8) . . ?
C52 C65 C60 119.1(7) . . ?
C52 C65 C64 123.3(8) . . ?
C64 C65 C60 117.6(8) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(8) . . ?
C57 C56 H56 119.5 . . ?
C19 C18 C17 120.0(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C110 C109 Cl5 118.9(7) . . ?
C114 C109 Cl5 117.9(8) . . ?
C114 C109 C110 123.1(10) . . ?
C70 C69 C68 119.5(7) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C71 C84 C79 120.4(7) . . ?
C71 C84 C83 122.7(8) . . ?
C83 C84 C79 116.9(8) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 C98 119.3(12) . . ?
C100 C99 H99 120.3 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 119.0(9) . . ?
C111 C110 H110 120.5 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(9) . . ?
C44 C43 H43 120.1 . . ?
C36 C35 C34 121.9(8) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C33 C46 C41 120.8(7) . . ?
C33 C46 C45 122.1(7) . . ?
C45 C46 C41 117.1(8) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(9) . . ?
C45 C44 H44 119.4 . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(12) . . ?
C101 C100 H100 119.2 . . ?
C109 C114 H114 121.3 . . ?
C109 C114 C113 117.3(10) . . ?
C113 C114 H114 121.3 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(8) . . ?
C44 C45 H45 119.4 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25 120.4 . . ?
C106 C105 H105 119.6 . . ?
C106 C105 C104 120.9(17) . . ?
C104 C105 H105 119.6 . . ?
C97 C102 H102 119.7 . . ?
C97 C102 C101 120.5(12) . . ?
C101 C102 H102 119.7 . . ?
C10 C11 C14 122.8(7) . . ?
C10 C11 C12 116.3(7) . . ?
C12 C11 C14 120.9(7) . . ?
C82 C83 C84 121.5(8) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C24 C23 C22 121.5(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C104 C103 Cl4 121.3(17) . . ?
C108 C103 Cl4 119.9(19) . . ?
C108 C103 C104 118.8(17) . . ?
C105 C106 H106 117.9 . . ?
C107 C106 C105 124.3(19) . . ?
C107 C106 H106 117.9 . . ?
C105 C104 C103 117.7(17) . . ?
C105 C104 H104 121.1 . . ?
C103 C104 H104 121.1 . . ?
C110 C111 H111 120.6 . . ?
C112 C111 C110 118.7(10) . . ?
C112 C111 H111 120.6 . . ?
C100 C101 H101 120.5 . . ?
C102 C101 C100 119.0(12) . . ?
C102 C101 H101 120.5 . . ?
C114 C113 H113 120.2 . . ?
C114 C113 C112 119.5(11) . . ?
C112 C113 H113 120.2 . . ?
C111 C112 C113 122.3(12) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C103 C108 H108 120.0 . . ?
C103 C108 C107 120.0(18) . . ?
C107 C108 H108 120.0 . . ?
C106 C107 C108 118.1(19) . . ?
C106 C107 H107 120.9 . . ?
C108 C107 H107 120.9 . . ?
N4 C4 Au4 177.2(7) . 1_455 ?
N8 C8 Au4 175.6(7) . . ?
N2 C2 Au2 178.0(7) . 2_656 ?
C96 C91 Cl2 120.2(9) . . ?
C96 C91 C92 120.0 . . ?
C92 C91 Cl2 119.8(9) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 Cl1 120.0(9) . . ?
C90 C85 Cl1 120.0(9) . . ?
C90 C85 C86 120.0 . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C126 C121 H121 120.0 . . ?
C126 C121 C115 120.0 . . ?
C115 C121 H121 120.0 . . ?
C121 C126 H126 120.0 . . ?
C118 C126 C121 120.0 . . ?
C118 C126 H126 120.0 . . ?
C126 C118 H118 120.0 . . ?
C126 C118 C120 120.0 . . ?
C120 C118 H118 120.0 . . ?
C118 C120 H120 120.0 . . ?
C117 C120 C118 120.0 . . ?
C117 C120 H120 120.0 . . ?
C120 C117 Cl6 121.9(19) . . ?
C115 C117 Cl6 118.1(19) . . ?
C115 C117 C120 120.0 . . ?
C121 C115 H115 120.0 . . ?
C117 C115 C121 120.0 . . ?
C117 C115 H115 120.0 . . ?
C125 C116 H116 120.0 . . ?
C125 C116 C119 120.0 . . ?
C119 C116 H116 120.0 . . ?
C116 C125 H125 120.0 . . ?
C116 C125 C122 120.0 . . ?
C122 C125 H125 120.0 . . ?
C125 C122 H122 120.0 . . ?
C123 C122 C125 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 Cl7 127.2(19) . . ?
C124 C123 Cl7 112.8(19) . . ?
C124 C123 C122 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C119 120.0 . . ?
C119 C124 H124 120.0 . . ?
C116 C119 H119 120.0 . . ?
C124 C119 C116 120.0 . . ?
C124 C119 H119 120.0 . . ?

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
Fe2 N10 C28 C29 173.1(6) . . . . ?
Fe2 N10 C32 C31 -174.2(7) . . . . ?
Fe2 N11 C47 C48 -173.5(6) . . . . ?
Fe2 N11 C51 C50 173.9(7) . . . . ?
Fe3 N12 C66 C67 -174.7(6) . . . . ?
Fe3 N12 C70 C69 174.5(6) . . . . ?
Fe1 N9 C9 C10 -177.2(6) . . . . ?
Fe1 N9 C13 C12 176.8(6) . . . . ?
Cl3 C97 C102 C101 178.8(10) . . . . ?
Cl5 C109 C110 C111 179.7(7) . . . . ?
Cl5 C109 C114 C113 -180.0(10) . . . . ?
Cl4 C103 C104 C105 -176.3(14) . . . . ?
Cl4 C103 C108 C107 173.0(16) . . . . ?
N10 C28 C29 C30 2.3(13) . . . . ?
N10 C32 C31 C30 -0.3(13) . . . . ?
N9 C9 C10 C11 0.9(12) . . . . ?
N9 C13 C12 C11 0.0(12) . . . . ?
N11 C51 C50 C49 0.2(14) . . . . ?
N12 C66 C67 C68 -0.1(12) . . . . ?
N12 C70 C69 C68 0.2(12) . . . . ?
C75 C76 C77 C72 0.5(14) . . . . ?
C75 C76 C77 C78 -179.4(9) . . . . ?
C28 N10 C32 C31 2.3(12) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C28 C29 C30 C33 179.7(7) . . . . ?
C48 C49 C50 C51 0.3(13) . . . . ?
C48 C49 C52 C53 -83.1(10) . . . . ?
C48 C49 C52 C65 96.8(10) . . . . ?
C76 C75 C74 C73 0.9(16) . . . . ?
C76 C77 C78 C79 177.5(8) . . . . ?
C66 N12 C70 C69 -1.6(11) . . . . ?
C66 C67 C68 C71 178.5(7) . . . . ?
C66 C67 C68 C69 -1.3(11) . . . . ?
C9 N9 C13 C12 0.2(11) . . . . ?
C9 C10 C11 C14 178.1(7) . . . . ?
C9 C10 C11 C12 -0.6(12) . . . . ?
C47 N11 C51 C50 -1.1(13) . . . . ?
C47 C48 C49 C50 0.1(12) . . . . ?
C47 C48 C49 C52 -179.5(7) . . . . ?
C62 C63 C64 C65 0.4(14) . . . . ?
C62 C61 C60 C59 179.9(9) . . . . ?
C62 C61 C60 C65 -0.1(14) . . . . ?
C51 N11 C47 C48 1.5(12) . . . . ?
C72 C77 C78 C79 -2.5(13) . . . . ?
C72 C71 C68 C67 -59.0(11) . . . . ?
C72 C71 C68 C69 120.8(8) . . . . ?
C72 C71 C84 C79 -5.0(12) . . . . ?
C72 C71 C84 C83 172.9(7) . . . . ?
C72 C73 C74 C75 2.9(14) . . . . ?
C32 N10 C28 C29 -3.3(12) . . . . ?
C81 C82 C83 C84 -2.0(13) . . . . ?
C58 C53 C54 C55 -0.5(14) . . . . ?
C58 C53 C52 C49 -179.8(7) . . . . ?
C58 C53 C52 C65 0.3(12) . . . . ?
C58 C57 C56 C55 -1.4(15) . . . . ?
C77 C72 C71 C68 -174.5(7) . . . . ?
C77 C72 C71 C84 2.7(12) . . . . ?
C77 C72 C73 C74 -4.7(13) . . . . ?
C77 C78 C79 C80 -179.9(8) . . . . ?
C77 C78 C79 C84 0.2(12) . . . . ?
C16 C15 C20 C19 2.5(13) . . . . ?
C16 C15 C20 C21 -177.4(8) . . . . ?
C16 C15 C14 C27 -177.0(8) . . . . ?
C16 C15 C14 C11 2.9(13) . . . . ?
C16 C17 C18 C19 1.2(16) . . . . ?
C78 C79 C80 C81 175.8(8) . . . . ?
C78 C79 C84 C71 3.5(12) . . . . ?
C78 C79 C84 C83 -174.5(7) . . . . ?
C71 C72 C77 C76 -179.0(8) . . . . ?
C71 C72 C77 C78 1.0(12) . . . . ?
C71 C72 C73 C74 177.4(8) . . . . ?
C71 C68 C69 C70 -178.5(7) . . . . ?
C71 C84 C83 C82 179.5(8) . . . . ?
C29 C30 C31 C32 -0.8(13) . . . . ?
C29 C30 C33 C34 83.7(10) . . . . ?
C29 C30 C33 C46 -94.2(10) . . . . ?
C53 C58 C57 C56 0.0(13) . . . . ?
C53 C58 C59 C60 -1.2(13) . . . . ?
C53 C54 C55 C56 -0.8(15) . . . . ?
C53 C52 C65 C60 -1.1(13) . . . . ?
C53 C52 C65 C64 178.7(8) . . . . ?
C73 C72 C77 C76 3.0(12) . . . . ?
C73 C72 C77 C78 -177.0(8) . . . . ?
C73 C72 C71 C68 3.4(12) . . . . ?
C73 C72 C71 C84 -179.4(8) . . . . ?
C63 C62 C61 C60 -0.6(15) . . . . ?
C63 C64 C65 C52 179.2(9) . . . . ?
C63 C64 C65 C60 -1.1(13) . . . . ?
C49 C48 C47 N11 -1.1(12) . . . . ?
C49 C52 C65 C60 179.0(7) . . . . ?
C49 C52 C65 C64 -1.2(13) . . . . ?
C79 C84 C83 C82 -2.6(12) . . . . ?
C37 C36 C35 C34 -0.7(14) . . . . ?
C30 C33 C34 C39 -176.9(7) . . . . ?
C30 C33 C34 C35 2.0(12) . . . . ?
C30 C33 C46 C41 178.8(7) . . . . ?
C30 C33 C46 C45 -1.5(13) . . . . ?
C67 C68 C69 C70 1.3(11) . . . . ?
C42 C41 C46 C33 179.4(8) . . . . ?
C42 C41 C46 C45 -0.2(12) . . . . ?
C42 C43 C44 C45 0.5(15) . . . . ?
C39 C40 C41 C42 178.3(8) . . . . ?
C39 C40 C41 C46 -1.5(13) . . . . ?
C39 C34 C35 C36 1.7(13) . . . . ?
C15 C16 C17 C18 1.9(15) . . . . ?
C15 C20 C21 C22 -5.3(14) . . . . ?
C15 C14 C27 C22 -5.9(12) . . . . ?
C15 C14 C27 C26 172.4(8) . . . . ?
C15 C14 C11 C10 -56.8(12) . . . . ?
C15 C14 C11 C12 121.8(9) . . . . ?
C54 C53 C52 C49 0.4(13) . . . . ?
C54 C53 C52 C65 -179.5(8) . . . . ?
C54 C55 C56 C57 1.7(15) . . . . ?
C50 C49 C52 C53 97.2(10) . . . . ?
C50 C49 C52 C65 -82.9(11) . . . . ?
C13 N9 C9 C10 -0.7(11) . . . . ?
C13 C12 C11 C10 0.1(12) . . . . ?
C13 C12 C11 C14 -178.6(8) . . . . ?
C19 C20 C21 C22 174.8(9) . . . . ?
C61 C62 C63 C64 0.4(14) . . . . ?
C61 C60 C59 C58 -179.5(8) . . . . ?
C61 C60 C65 C52 -179.3(8) . . . . ?
C61 C60 C65 C64 0.9(12) . . . . ?
C31 C30 C33 C34 -96.5(10) . . . . ?
C31 C30 C33 C46 85.5(10) . . . . ?
C82 C81 C80 C79 -0.3(13) . . . . ?
C20 C15 C14 C27 2.8(12) . . . . ?
C20 C15 C14 C11 -177.2(7) . . . . ?
C20 C19 C18 C17 -2.3(16) . . . . ?
C17 C16 C15 C20 -3.7(13) . . . . ?
C17 C16 C15 C14 176.2(8) . . . . ?
C36 C37 C38 C39 0.7(14) . . . . ?
C40 C39 C38 C37 -179.0(9) . . . . ?
C40 C39 C34 C33 -3.3(12) . . . . ?
C40 C39 C34 C35 177.8(8) . . . . ?
C40 C41 C46 C33 -0.8(13) . . . . ?
C40 C41 C46 C45 179.6(8) . . . . ?
C52 C53 C54 C55 179.3(9) . . . . ?
C52 C49 C50 C51 180.0(8) . . . . ?
C57 C58 C53 C54 0.9(12) . . . . ?
C57 C58 C53 C52 -178.9(8) . . . . ?
C57 C58 C59 C60 178.5(8) . . . . ?
C74 C75 C76 C77 -2.5(16) . . . . ?
C21 C22 C27 C14 3.4(12) . . . . ?
C21 C22 C27 C26 -175.0(8) . . . . ?
C21 C22 C23 C24 174.5(9) . . . . ?
C33 C30 C31 C32 179.4(8) . . . . ?
C33 C34 C35 C36 -177.1(9) . . . . ?
C33 C46 C45 C44 -179.7(9) . . . . ?
C98 C97 C102 C101 -0.6(18) . . . . ?
C98 C99 C100 C101 -2.3(19) . . . . ?
C70 N12 C66 C67 1.5(11) . . . . ?
C68 C71 C84 C79 172.3(7) . . . . ?
C68 C71 C84 C83 -9.8(12) . . . . ?
C14 C15 C20 C19 -177.3(8) . . . . ?
C14 C15 C20 C21 2.7(13) . . . . ?
C97 C98 C99 C100 2.1(18) . . . . ?
C97 C102 C101 C100 0.5(19) . . . . ?
C41 C42 C43 C44 -0.8(15) . . . . ?
C41 C46 C45 C44 -0.1(13) . . . . ?
C27 C22 C21 C20 2.2(13) . . . . ?
C27 C22 C23 C24 -5.2(13) . . . . ?
C27 C14 C11 C10 123.1(9) . . . . ?
C27 C14 C11 C12 -58.2(11) . . . . ?
C27 C26 C25 C24 -2.5(13) . . . . ?
C38 C37 C36 C35 -0.5(14) . . . . ?
C38 C39 C40 C41 -177.2(8) . . . . ?
C38 C39 C34 C33 177.4(8) . . . . ?
C38 C39 C34 C35 -1.5(12) . . . . ?
C80 C81 C82 C83 3.5(13) . . . . ?
C80 C79 C84 C71 -176.4(8) . . . . ?
C80 C79 C84 C83 5.6(11) . . . . ?
C59 C58 C53 C54 -179.3(8) . . . . ?
C59 C58 C53 C52 0.8(12) . . . . ?
C59 C58 C57 C56 -179.7(9) . . . . ?
C59 C60 C65 C52 0.7(12) . . . . ?
C59 C60 C65 C64 -179.1(8) . . . . ?
C34 C39 C40 C41 3.5(13) . . . . ?
C34 C39 C38 C37 0.3(13) . . . . ?
C34 C33 C46 C41 0.9(12) . . . . ?
C34 C33 C46 C45 -179.5(8) . . . . ?
C65 C60 C59 C58 0.4(13) . . . . ?
C18 C19 C20 C15 0.4(15) . . . . ?
C18 C19 C20 C21 -179.6(10) . . . . ?
C109 C110 C111 C112 1.3(16) . . . . ?
C109 C114 C113 C112 -1(2) . . . . ?
C84 C71 C68 C67 123.7(9) . . . . ?
C84 C71 C68 C69 -56.5(11) . . . . ?
C84 C79 C80 C81 -4.3(13) . . . . ?
C99 C98 C97 Cl3 179.8(9) . . . . ?
C99 C98 C97 C102 -0.7(17) . . . . ?
C99 C100 C101 C102 1.0(19) . . . . ?
C110 C109 C114 C113 0.5(17) . . . . ?
C110 C111 C112 C113 -2(2) . . . . ?
C43 C42 C41 C40 -179.1(9) . . . . ?
C43 C42 C41 C46 0.7(14) . . . . ?
C43 C44 C45 C46 0.0(15) . . . . ?
C46 C33 C34 C39 1.1(12) . . . . ?
C46 C33 C34 C35 179.9(8) . . . . ?
C114 C109 C110 C111 -0.8(15) . . . . ?
C114 C113 C112 C111 1(2) . . . . ?
C25 C24 C23 C22 1.6(14) . . . . ?
C25 C26 C27 C22 -1.0(12) . . . . ?
C25 C26 C27 C14 -179.3(8) . . . . ?
C105 C106 C107 C108 1(3) . . . . ?
C11 C14 C27 C22 174.2(7) . . . . ?
C11 C14 C27 C26 -7.5(12) . . . . ?
C23 C24 C25 C26 2.3(14) . . . . ?
C23 C22 C21 C20 -177.5(8) . . . . ?
C23 C22 C27 C14 -176.9(8) . . . . ?
C23 C22 C27 C26 4.7(12) . . . . ?
C103 C108 C107 C106 4(3) . . . . ?
C106 C105 C104 C103 3(3) . . . . ?
C104 C105 C106 C107 -4(3) . . . . ?
C104 C103 C108 C107 -5(3) . . . . ?
C108 C103 C104 C105 1(3) . . . . ?
Cl1 C85 C90 C89 -179.8(11) . . . . ?
Cl2 C91 C96 C95 178.3(10) . . . . ?
Cl2 C91 C92 C93 -178.3(10) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C86 C85 Cl1 179.8(11) . . . . ?
C87 C86 C85 C90 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C85 C90 C89 C88 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
Cl6 C117 C115 C121 -178(2) . . . . ?
C121 C126 C118 C120 0.0 . . . . ?
C126 C121 C115 C117 0.0 . . . . ?
C126 C118 C120 C117 0.0 . . . . ?
C118 C120 C117 Cl6 178(2) . . . . ?
C118 C120 C117 C115 0.0 . . . . ?
C120 C117 C115 C121 0.0 . . . . ?
C115 C121 C126 C118 0.0 . . . . ?
Cl7 C123 C124 C119 178(2) . . . . ?
C116 C125 C122 C123 0.0 . . . . ?
C125 C116 C119 C124 0.0 . . . . ?
C125 C122 C123 Cl7 -177(2) . . . . ?
C125 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C123 C124 C119 C116 0.0 . . . . ?
C119 C116 C125 C122 0.0 . . . . ?

