# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_ao105_bpamauno2bz_120k_auto
_database_code_depnum_ccdc_archive 'CCDC 2277962'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_ao105_bpamauno2bz_120k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  2.61Ang From N4             -6.58 eA-3
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the N atom resulting from the deterioration of the crystal during the SCO process.
;
_vrf_PLAT220_ao105_bpamauno2bz_120k_auto 
;
PROBLEM: NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the N atom resulting from the deterioration of the crystal during the SCO process.
;
_vrf_PLAT342_ao105_bpamauno2bz_120k_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE: This alert arises from the deterioration of the crystal during the SCO process which avoids a proper crystal diffraction
;
_vrf_PLAT972_ao105_bpamauno2bz_120k_auto_2 
;
PROBLEM: Check Calcd Resid. Dens.  2.61Ang From N4             -3.48 eA-3
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the N atom resulting from the deterioration of the crystal during the SCO process.
;
# Added during the CSD deposition process: Friday 15 September 2023 05:28 PM
# end Validation Reply Form

_audit_creation_date             2023-09-15
_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         'C20 H8 Au2 Fe N7, 1[NO2C6H5]'
_chemical_formula_sum            'C26 H17 Au2 Fe N8 O2'
_chemical_formula_weight         923.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeAuCN
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           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.2345(4)
_cell_length_b                   15.3279(4)
_cell_length_c                   15.4071(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3125.44(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.6920
_cell_measurement_theta_min      3.3240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48812
_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    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4041
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_min         2.969
_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 0.990
_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    -91.00 -64.00   1.00    7.50    --  -16.13-178.00 -90.00   27
  2  ω    -83.00  32.00   1.00    7.50    --  -16.13   0.00 -90.00  115
;
_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      -0.0325934000
_diffrn_orient_matrix_UB_12      -0.0263450000
_diffrn_orient_matrix_UB_13      0.0254654000
_diffrn_orient_matrix_UB_21      -0.0201892000
_diffrn_orient_matrix_UB_22      -0.0188352000
_diffrn_orient_matrix_UB_23      -0.0382947000
_diffrn_orient_matrix_UB_31      0.0374533000
_diffrn_orient_matrix_UB_32      -0.0330828000
_diffrn_orient_matrix_UB_33      0.0015354000
_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                1339
_reflns_number_total             1695
_reflns_odcompleteness_completeness 99.62
_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         1.667
_refine_diff_density_min         -5.810
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1695
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.114
_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)+(0.0433P)²+65.1327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C7-N4
 1.47 with sigma of 0.02
 C11-C7
 1.39 with sigma of 0.002
 C11-N4
 2.45 with sigma of 0.002
3. Restrained angles
 C11-C7-N4
 fixed at 120 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: C7(0.5) N4(0.25) H4A(0.25) H4B(0.25) C6(0.5) H6(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C3(H3), C9(H9), C6(H6)
6.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_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 0.250000 0.500000 0.40053(3) 0.0223(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.750000 0.39521(14) 0.0124(5) Uani 1 4 d S T P . .
N3 N 0.500000 0.750000 0.5242(9) 0.021(3) Uani 1 4 d S TU P . .
N1 N 0.3976(5) 0.6596(4) 0.3956(4) 0.0178(15) Uani 1 1 d . . . . .
N2 N 0.500000 0.750000 0.2662(9) 0.021(3) Uani 1 4 d S T P . .
C1 C 0.3422(7) 0.6027(6) 0.3979(5) 0.0233(19) Uani 1 1 d . . . . .
C8 C 0.4140(10) 0.750000 0.5716(9) 0.034(3) Uani 1 2 d S T P A .
H8 H 0.351783 0.750000 0.540833 0.041 Uiso 1 2 calc R U P . .
C2 C 0.5874(11) 0.750000 0.2204(9) 0.034(3) Uani 1 2 d S T P . .
H2 H 0.649595 0.750000 0.251213 0.040 Uiso 1 2 calc R U P . .
C11 C 0.500000 0.750000 0.8053(19) 0.070(8) Uani 1 4 d DS TU P . .
C3 C 0.5900(13) 0.750000 0.1304(10) 0.049(4) Uani 1 2 d S TU P . .
H3 H 0.653171 0.750000 0.101013 0.059 Uiso 1 2 calc R U P . .
C10 C 0.500000 0.750000 0.7061(16) 0.062(8) Uani 1 4 d S T P A .
C9 C 0.4096(13) 0.750000 0.6589(10) 0.060(6) Uani 1 2 d S T P . .
H9 H 0.346322 0.750000 0.687999 0.072 Uiso 1 2 calc R U P A .
C4 C 0.500000 0.750000 0.0825(17) 0.058(7) Uani 1 4 d S TU P . .
C5 C 0.500000 0.750000 0.9875(15) 0.061(8) Uani 1 4 d S T P . .
C7 C 0.4251(17) 0.7931(17) 0.8517(17) 0.080(9) Uani 0.5 1 d D U P A -1
N4 N 0.366(4) 0.860(4) 0.809(4) 0.25(5) Uani 0.25 1 d D U P . .
H4A H 0.376869 0.872725 0.754374 0.297 Uiso 0.25 1 calc R U P A .
H4B H 0.317918 0.887424 0.838093 0.297 Uiso 0.25 1 calc R U P . .
C6 C 0.427(2) 0.7959(19) 0.9424(16) 0.072(8) Uani 0.5 1 d . U P A -1
H6 H 0.377586 0.829182 0.972977 0.086 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 Au1 3.0653(9) 7_546 ?
Au1 C1 1.992(9) . ?
Au1 C1 1.992(9) 6 ?
Fe1 N3 1.987(14) . ?
Fe1 N1 1.938(7) 2_665 ?
Fe1 N1 1.938(7) 12_655 ?
Fe1 N1 1.938(7) . ?
Fe1 N1 1.938(7) 11_575 ?
Fe1 N2 1.988(14) . ?
N3 C8 1.352(14) . ?
N3 C8 1.352(14) 2_665 ?
N1 C1 1.140(11) . ?
N2 C2 1.356(15) 2_665 ?
N2 C2 1.355(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.35(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C11 C10 1.53(4) . ?
C11 C7 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C10 C9 1.40(2) 2_665 ?
C10 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C4 C5 1.46(3) 1_554 ?
C5 C6 1.39(3) . ?
C7 N4 1.45(2) . ?
C7 C6 1.40(3) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C6 H6 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 Au1 91.2(2) . 7_546 ?
C1 Au1 Au1 91.2(2) 6 7_546 ?
C1 Au1 C1 177.7(5) . 6 ?
N3 Fe1 N2 180.0 . . ?
N1 Fe1 N3 89.8(2) . . ?
N1 Fe1 N3 89.8(2) 2_665 . ?
N1 Fe1 N3 89.8(2) 11_575 . ?
N1 Fe1 N3 89.8(2) 12_655 . ?
N1 Fe1 N1 88.7(4) . 12_655 ?
N1 Fe1 N1 88.7(4) 2_665 11_575 ?
N1 Fe1 N1 179.7(4) . 2_665 ?
N1 Fe1 N1 91.3(4) 2_665 12_655 ?
N1 Fe1 N1 91.3(4) . 11_575 ?
N1 Fe1 N1 179.7(4) 12_655 11_575 ?
N1 Fe1 N2 90.2(2) 12_655 . ?
N1 Fe1 N2 90.2(2) 2_665 . ?
N1 Fe1 N2 90.2(2) 11_575 . ?
N1 Fe1 N2 90.2(2) . . ?
C8 N3 Fe1 122.7(8) . . ?
C8 N3 Fe1 122.7(8) 2_665 . ?
C8 N3 C8 114.7(16) . 2_665 ?
C1 N1 Fe1 175.4(7) . . ?
C2 N2 Fe1 121.4(8) . . ?
C2 N2 Fe1 121.4(8) 2_665 . ?
C2 N2 C2 117.2(16) . 2_665 ?
N1 C1 Au1 177.6(8) . . ?
N3 C8 H8 117.4 . . ?
C9 C8 N3 125.1(15) . . ?
C9 C8 H8 117.4 . . ?
N2 C2 H2 118.6 . . ?
N2 C2 C3 122.8(14) . . ?
C3 C2 H2 118.6 . . ?
C7 C11 C10 121.0(16) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(17) . . ?
C4 C3 H3 119.8 . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 C11 121.3(11) 2_665 . ?
C9 C10 C9 117(2) 2_665 . ?
C8 C9 C10 118.8(17) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C3 C4 C3 116(2) . 2_665 ?
C3 C4 C5 121.8(12) . 1_554 ?
C3 C4 C5 121.8(12) 2_665 1_554 ?
C6 C5 C4 120.1(14) . 1_556 ?
C11 C7 N4 119.4(14) . . ?
C11 C7 C6 121(3) . . ?
C6 C7 N4 116(3) . . ?
C7 N4 H4A 120.0 . . ?
C7 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C5 C6 C7 120(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?

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 N3 C8 C9 180.000(3) . . . . ?
Fe1 N2 C2 C3 180.000(1) . . . . ?
N3 C8 C9 C10 0.000(5) . . . . ?
N2 C2 C3 C4 0.000(1) . . . . ?
C8 N3 C8 C9 0.000(4) 2_665 . . . ?
C2 N2 C2 C3 0.000(2) 2_665 . . . ?
C2 C3 C4 C3 0.000(1) . . . 2_665 ?
C2 C3 C4 C5 180.000(2) . . . 1_554 ?
C11 C10 C9 C8 180.000(4) . . . . ?
C11 C7 C6 C5 -5(4) . . . . ?
C10 C11 C7 N4 -19(5) . . . . ?
C10 C11 C7 C6 -177.7(19) . . . . ?
C9 C10 C9 C8 0.000(5) 2_665 . . . ?
C4 C5 C6 C7 -177.8(18) 1_556 . . . ?
C7 C11 C10 C9 -33.7(14) . . . . ?
C7 C11 C10 C9 146.3(14) . . . 2_665 ?
N4 C7 C6 C5 -164(4) . . . . ?

_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 -0.377 -0.250 -0.516 1568.2 91.8 ?
2 0.236 0.156 0.469 0.0 0.0 ?
3 0.236 0.167 0.593 0.0 0.0 ?
4 0.236 0.333 0.593 0.0 0.0 ?
5 0.236 0.344 0.469 0.0 0.0 ?
6 0.236 0.656 0.531 0.0 0.0 ?
7 0.236 0.667 0.407 0.0 0.0 ?
8 0.236 0.833 0.407 0.0 0.0 ?
9 0.236 0.844 0.531 0.0 0.0 ?
10 0.250 0.144 0.469 0.0 0.0 ?
11 0.250 0.144 0.531 0.0 0.0 ?
12 0.250 0.356 0.469 0.0 0.0 ?
13 0.250 0.356 0.531 0.0 0.0 ?
14 0.250 0.644 0.469 0.0 0.0 ?
15 0.250 0.644 0.531 0.0 0.0 ?
16 0.250 0.856 0.469 0.0 0.0 ?
17 0.250 0.856 0.531 0.0 0.0 ?
18 0.264 0.156 0.531 0.0 0.0 ?
19 0.264 0.167 0.407 0.0 0.0 ?
20 0.264 0.333 0.407 0.0 0.0 ?
21 0.264 0.344 0.531 0.0 0.0 ?
22 0.264 0.656 0.469 0.0 0.0 ?
23 0.264 0.667 0.593 0.0 0.0 ?
24 0.264 0.833 0.593 0.0 0.0 ?
25 0.264 0.844 0.469 0.0 0.0 ?
26 0.736 0.156 0.531 0.0 0.0 ?
27 0.736 0.167 0.407 0.0 0.0 ?
28 0.736 0.333 0.407 0.0 0.0 ?
29 0.736 0.344 0.531 0.0 0.0 ?
30 0.736 0.656 0.469 0.0 0.0 ?
31 0.736 0.667 0.593 0.0 0.0 ?
32 0.736 0.833 0.593 0.0 0.0 ?
33 0.736 0.844 0.469 0.0 0.0 ?
34 0.750 0.144 0.469 0.0 0.0 ?
35 0.750 0.144 0.531 0.0 0.0 ?
36 0.750 0.356 0.469 0.0 0.0 ?
37 0.750 0.356 0.531 0.0 0.0 ?
38 0.750 0.644 0.469 0.0 0.0 ?
39 0.750 0.644 0.531 0.0 0.0 ?
40 0.750 0.856 0.469 0.0 0.0 ?
41 0.750 0.856 0.531 0.0 0.0 ?
42 0.764 0.156 0.469 0.0 0.0 ?
43 0.764 0.167 0.593 0.0 0.0 ?
44 0.764 0.333 0.593 0.0 0.0 ?
45 0.764 0.344 0.469 0.0 0.0 ?
46 0.764 0.656 0.531 0.0 0.0 ?
47 0.764 0.667 0.407 0.0 0.0 ?
48 0.764 0.833 0.407 0.0 0.0 ?
49 0.764 0.844 0.531 0.0 0.0 ?

_smtbx_masks_void_probe_radius   1.8
_smtbx_masks_void_truncation_radius 5.0
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 276 electrons were 
found in a volume of 978Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[NO2C6H5] per Asymmetric Unit 
which account for 256 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 -0.063 0.000 -0.001 519 131 '2 NO2C6H5'
2 -0.062 0.500 0.046 519 131 '2 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 1.547
_oxdiff_exptl_absorpt_empirical_full_min 0.809
####################################################################### 
# 
# 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_ao108_bpamauno2bz_250k
_database_code_depnum_ccdc_archive 'CCDC 2277963'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_ao108_bpamauno2bz_250k 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02183 Ang.
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the nitrobenzene guests
;
# Added during the CSD deposition process: Thursday 10 August 2023 11:17 PM
# end Validation Reply Form

_audit_creation_date             2023-08-07
_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         'C20 H12 Au2 Fe N7'
_chemical_formula_sum            'C26 H17 Au2 Fe N8 O2'
_chemical_formula_weight         923.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeAuCN
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           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.2993(5)
_cell_length_b                   16.1917(5)
_cell_length_c                   15.7387(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3389.14(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1645
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      27.1060
_cell_measurement_theta_min      3.2550
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    9.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53644
_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    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4224
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.778
_diffrn_reflns_theta_min         2.829
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(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 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  16.00   1.00   15.00    --  -16.06 -77.00-150.00   55
  2  ω    -78.00 -47.00   1.00   15.00    --  -16.06-178.00 -90.00   31
  3  ω    -61.00 -10.00   1.00   15.00    --  -16.06 -38.00  60.00   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      -0.0229113000
_diffrn_orient_matrix_UB_12      -0.0330714000
_diffrn_orient_matrix_UB_13      0.0262721000
_diffrn_orient_matrix_UB_21      0.0387531000
_diffrn_orient_matrix_UB_22      -0.0172340000
_diffrn_orient_matrix_UB_23      0.0173361000
_diffrn_orient_matrix_UB_31      -0.0024079000
_diffrn_orient_matrix_UB_32      0.0380597000
_diffrn_orient_matrix_UB_33      0.0305022000
_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                1474
_reflns_number_total             1869
_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         1.945
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.174
_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     97
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.074
_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)+(0.0683P)²+12.0021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C7-N4
 1.5 with sigma of 0.02
 C7-C6
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C6) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: C6(0.5) H6(0.5) C7(0.5) N4(0.25) H4A(0.25) H4B(0.25)
 Fixed X: C6(0.42938) C7(0.43176)
 Fixed Y: C6(0.70117) C7(0.704459)
 Fixed Z: C6(-0.064211) C7(-0.15731)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C3(H3), C9(H9), C6(H6)
5.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_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 0.750000 1.000000 0.40082(3) 0.0511(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.750000 0.39377(10) 0.0227(4) Uani 1 4 d S T P . .
N3 N 0.500000 0.750000 0.5316(8) 0.048(3) Uani 1 4 d S T P . .
N1 N 0.6128(5) 0.8438(4) 0.3949(4) 0.0465(15) Uani 1 1 d . . . . .
C1 C 0.6645(6) 0.8997(5) 0.3979(4) 0.0484(19) Uani 1 1 d . . . . .
C8 C 0.5861(9) 0.750000 0.5770(7) 0.063(3) Uani 1 2 d S T P . .
H8 H 0.647239 0.750000 0.547021 0.076 Uiso 1 2 calc R U P . .
C2 C 0.4142(10) 0.750000 0.2105(7) 0.075(4) Uani 1 2 d S T P . .
H2 H 0.353386 0.750000 0.240976 0.090 Uiso 1 2 calc R U P . .
C11 C 0.500000 0.750000 0.8045(12) 0.120(11) Uani 1 4 d S TU P . .
C3 C 0.4091(13) 0.750000 0.1241(8) 0.114(7) Uani 1 2 d S T P . .
H3 H 0.346987 0.750000 0.095601 0.136 Uiso 1 2 calc R U P . .
C10 C 0.500000 0.750000 0.7099(11) 0.097(8) Uani 1 4 d S T P . .
C9 C 0.5901(11) 0.750000 0.6625(8) 0.096(5) Uani 1 2 d S T P . .
H9 H 0.652552 0.750000 0.690420 0.115 Uiso 1 2 calc R U P . .
C4 C 0.500000 0.750000 0.0794(14) 0.117(10) Uani 1 4 d S T P A .
C5 C 0.500000 0.750000 -0.0180(14) 0.113(11) Uani 1 4 d S T P . .
C6 C 0.429380 0.701170 -0.064211 0.113(8) Uani 0.5 1 d D U P A -1
H6 H 0.382500 0.667727 -0.035679 0.135 Uiso 0.5 1 calc R U P A -1
C7 C 0.431760 0.704459 -0.157310 0.115(8) Uani 0.5 1 d D U P A -1
N2 N 0.500000 0.750000 0.2550(8) 0.051(3) Uani 1 4 d S T P . .
N4 N 0.344(3) 0.638(2) -0.173(3) 0.17(2) Uani 0.25 1 d D . P . .
H4A H 0.314183 0.614136 -0.130366 0.202 Uiso 0.25 1 calc R U P A .
H4B H 0.326235 0.624844 -0.224927 0.202 Uiso 0.25 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
Au1 Au1 3.1219(8) 7_646 ?
Au1 C1 1.983(8) . ?
Au1 C1 1.983(8) 6_665 ?
Fe1 N3 2.169(12) . ?
Fe1 N1 2.135(6) 12_655 ?
Fe1 N1 2.135(6) . ?
Fe1 N1 2.135(6) 2_665 ?
Fe1 N1 2.135(6) 11_575 ?
Fe1 N2 2.184(12) . ?
N3 C8 1.350(12) 2_665 ?
N3 C8 1.350(12) . ?
N1 C1 1.138(10) . ?
C8 H8 0.9400 . ?
C8 C9 1.346(16) . ?
C2 H2 0.9400 . ?
C2 C3 1.362(17) . ?
C2 N2 1.339(13) . ?
C11 C10 1.49(2) . ?
C3 H3 0.9400 . ?
C3 C4 1.398(18) . ?
C10 C9 1.412(16) . ?
C10 C9 1.412(16) 2_665 ?
C9 H9 0.9400 . ?
C4 C5 1.53(3) . ?
C5 C6 1.427(11) . ?
C6 H6 0.9400 . ?
C6 C7 1.46658(3) . ?
C7 N4 1.613(19) . ?
N4 H4A 0.8700 . ?
N4 H4B 0.8700 . ?

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 Au1 91.35(18) 6_665 7_646 ?
C1 Au1 Au1 91.35(18) . 7_646 ?
C1 Au1 C1 177.3(4) 6_665 . ?
N3 Fe1 N2 180.0 . . ?
N1 Fe1 N3 89.53(16) 12_655 . ?
N1 Fe1 N3 89.53(16) 11_575 . ?
N1 Fe1 N3 89.53(16) . . ?
N1 Fe1 N3 89.53(16) 2_665 . ?
N1 Fe1 N1 90.7(4) 11_575 . ?
N1 Fe1 N1 179.1(3) 12_655 11_575 ?
N1 Fe1 N1 90.7(4) 2_665 12_655 ?
N1 Fe1 N1 89.3(4) 12_655 . ?
N1 Fe1 N1 179.1(3) 2_665 . ?
N1 Fe1 N1 89.3(4) 2_665 11_575 ?
N1 Fe1 N2 90.47(16) . . ?
N1 Fe1 N2 90.47(16) 11_575 . ?
N1 Fe1 N2 90.47(16) 12_655 . ?
N1 Fe1 N2 90.47(16) 2_665 . ?
C8 N3 Fe1 122.0(7) . . ?
C8 N3 Fe1 122.0(7) 2_665 . ?
C8 N3 C8 116.0(14) . 2_665 ?
C1 N1 Fe1 172.3(7) . . ?
N1 C1 Au1 177.6(8) . . ?
N3 C8 H8 117.9 . . ?
C9 C8 N3 124.2(12) . . ?
C9 C8 H8 117.9 . . ?
C3 C2 H2 117.8 . . ?
N2 C2 H2 117.8 . . ?
N2 C2 C3 124.4(14) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.3(16) . . ?
C4 C3 H3 121.3 . . ?
C9 C10 C11 121.9(8) . . ?
C9 C10 C11 121.9(8) 2_665 . ?
C9 C10 C9 116.2(16) . 2_665 ?
C8 C9 C10 119.7(13) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C3 C4 C3 120(2) 2_665 . ?
C3 C4 C5 120.2(10) 2_665 . ?
C3 C4 C5 120.2(10) . . ?
C6 C5 C4 120.6(7) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(7) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 N4 96.7(18) . . ?
C2 N2 Fe1 121.5(7) 2_665 . ?
C2 N2 Fe1 121.5(7) . . ?
C2 N2 C2 117.0(14) 2_665 . ?
C7 N4 H4A 120.0 . . ?
C7 N4 H4B 120.0 . . ?
H4A N4 H4B 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 C8 C9 180.000(3) . . . . ?
N3 C8 C9 C10 0.000(3) . . . . ?
C8 N3 C8 C9 0.000(3) 2_665 . . . ?
C2 C3 C4 C3 0.000(1) . . . 2_665 ?
C2 C3 C4 C5 180.000(1) . . . . ?
C11 C10 C9 C8 180.000(2) . . . . ?
C3 C2 N2 Fe1 180.000(0) . . . . ?
C3 C2 N2 C2 0.000(1) . . . 2_665 ?
C3 C4 C5 C6 139.908(2) 2_665 . . . ?
C3 C4 C5 C6 -40.092(2) . . . . ?
C9 C10 C9 C8 0.000(3) 2_665 . . . ?
C4 C5 C6 C7 179.096(8) . . . . ?
C5 C6 C7 N4 177.6(16) . . . . ?
N2 C2 C3 C4 0.000(1) . . . . ?

_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 238 electrons were 
found in a volume of 1264Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[NO2C6H5] per Asymmetric Unit 
which account for 256 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 -0.042 0.000 -0.002 632 119 '2 NO2C6H5'
2 -0.047 0.500 -0.002 632 119 '2 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 1.642
_oxdiff_exptl_absorpt_empirical_full_min 0.756
####################################################################### 
# 
# 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_ao232_bpamau_etoh_120k_auto
_database_code_depnum_ccdc_archive 'CCDC 2277964'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_ao232_bpamau_etoh_120k_auto 
;
PROBLEM: Short Inter D...A Contact  O1       ..O2       .       2.46 Ang.
RESPONSE: There is a certain number of H-bonds which  are properly discussed  in the paper. This alert arises  from the absence of H atoms which could not be found due  to the strong agitation of the molecular moieties involved  in  the H-bond interactions. This alert indicates the occurrence of ethanol-ethanol interactions within the framework pores
;
_vrf_PLAT971_ao232_bpamau_etoh_120k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Au2             3.94 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.
;
_vrf_PLAT971_ao232_bpamau_etoh_120k_auto_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Au1             3.84 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_ao232_bpamau_etoh_120k_auto_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Au1             3.77 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_ao232_bpamau_etoh_120k_auto_4 
;
PROBLEM: Check Calcd Resid. Dens.  1.04Ang From C4              3.76 eA-3
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the C atom resulting from the deterioration of the crystal during the SCO process.
;
_vrf_PLAT971_ao232_bpamau_etoh_120k_auto_5 
;
PROBLEM: Check Calcd Resid. Dens.  1.05Ang From Au2             3.52 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.
;
_vrf_PLAT430_ao232_bpamau_etoh_120k_auto_2 
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.82 Ang.
RESPONSE: There is a certain number of H-bonds which  are properly discussed  in the paper. This alert arises  from the absence of H atoms which could not be found due  to the strong agitation of the molecular moieties involved  in  the H-bond interactions. This alert indicates the occurrence of ethanol-ethanol interactions within the framework pores
;
_vrf_PLAT971_ao232_bpamau_etoh_120k_auto_6 
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Au2             3.37 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_ao232_bpamau_etoh_120k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Au1            -3.07 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_ao232_bpamau_etoh_120k_auto_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Au2            -3.02 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_ao232_bpamau_etoh_120k_auto_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From Au1            -2.98 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_ao232_bpamau_etoh_120k_auto_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Au2            -2.91 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: Friday 08 September 2023 02:49 PM
# end Validation Reply Form

_audit_creation_date             2023-09-08
_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         'C20 H12 Au2 Fe N7, 1.5(C2 O)'
_chemical_formula_sum            'C23 H12 Au2 Fe N7 O1.50'
_chemical_formula_weight         860.18
_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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.4088(5)
_cell_length_b                   10.4132(4)
_cell_length_c                   16.8957(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.220(3)
_cell_angle_gamma                90
_cell_volume                     2710.38(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.0790
_cell_measurement_theta_min      2.8280
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.121
_exptl_absorpt_coefficient_mu    24.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17139
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.614
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  27.00   0.50    1.16    --  -45.62  72.00   5.00   92
  2  ω    -64.00 -20.00   0.50    1.16    --  -45.62  72.00   5.00   88
  3  ω     47.00  72.00   0.50    1.16    --   45.62  72.00   5.00   50
  4  ω      5.00  51.00   0.50    1.16    --   45.62 -72.00-124.00   92
  5  ω   -170.00-136.00   0.50    4.62    -- -103.00 -72.00-124.00   68
  6  ω    -71.00 -46.00   0.50    4.62    -- -103.00  72.00   5.00   50
  7  ω     45.00  95.00   0.50    4.62    --  105.57 -72.00-124.00  100
  8  ω     85.00 178.00   0.50    4.62    --  105.57  72.00   5.00  186
  9  ω   -106.00 -37.00   0.50    1.16    --  -45.62 -72.00-124.00  138
 10  ω    -15.00  29.00   0.50    1.16    --  -45.62  19.00   0.00   88
 11  ω    -15.00  24.00   0.50    1.16    --  -45.62  19.00 -30.00   78
 12  ω   -116.00 -75.00   0.50    1.16    --  -45.62   0.00-120.00   82
 13  ω    -69.00 -31.00   0.50    4.62    -- -103.00  61.00-180.00   76
 14  ω    -65.00 -33.00   0.50    4.62    -- -103.00  61.00 -30.00   64
 15  ω    -69.00 -39.00   0.50    4.62    -- -103.00  61.00 120.00   60
 16  ω    -62.00 -31.00   0.50    4.62    -- -103.00  61.00-150.00   62
 17  ω    -68.00 -42.00   0.50    4.62    -- -103.00  61.00-120.00   52
 18  ω   -168.00 -92.00   0.50    4.62    -- -103.00 -30.00 -90.00  152
 19  ω    -63.00 -34.00   0.50    4.62    -- -103.00  61.00   0.00   58
 20  ω     38.00 126.00   0.50    4.62    --  105.57 -77.00  30.00  176
 21  ω     36.00  76.00   0.50    4.62    --  105.57 -61.00 -60.00   80
 22  ω    116.00 178.00   0.50    4.62    --  105.57   0.00 -60.00  124
 23  ω     34.00  74.00   0.50    4.62    --  105.57 -61.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0594820000
_diffrn_orient_matrix_UB_12      -0.0600108000
_diffrn_orient_matrix_UB_13      0.0643830000
_diffrn_orient_matrix_UB_21      0.0694405000
_diffrn_orient_matrix_UB_22      0.1029377000
_diffrn_orient_matrix_UB_23      -0.0158207000
_diffrn_orient_matrix_UB_31      -0.0404333000
_diffrn_orient_matrix_UB_32      0.0877337000
_diffrn_orient_matrix_UB_33      0.0626434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3827
_reflns_number_total             5401
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         4.328
_refine_diff_density_min         -3.302
_refine_diff_density_rms         0.471
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.033
_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)+(0.1609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 O1-C22
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.025
4. Others
 Fixed Sof: N7(0.3) H7A(0.3) H7B(0.3) N8(0.7) H8A(0.7) H8B(0.7) O1(0.75)
 C21(0.75) C22(0.75) O2(0.75) C23(0.75) C24(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20)
5.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N8(H8A,H8B)
;
_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 -0.10470(3) 0.46472(5) 0.73066(3) 0.0336(2) Uani 1 1 d . . . . .
Au2 Au -0.10362(3) 0.96366(5) 0.76338(3) 0.0332(2) Uani 1 1 d . . . . .
Fe1 Fe -0.10801(12) 0.74977(18) 0.49679(10) 0.0260(4) Uani 1 1 d . . . . .
N1 N -0.1106(6) 0.6031(11) 0.5664(6) 0.032(2) Uani 1 1 d . . . . .
N2 N -0.1068(6) 0.8510(10) 0.5926(6) 0.032(2) Uani 1 1 d . . . . .
N3 N -0.1098(6) 0.8976(12) 0.4260(6) 0.034(2) Uani 1 1 d . . . . .
N4 N -0.1071(7) 0.6480(9) 0.4024(6) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.0202(7) 0.7474(9) 0.4981(5) 0.0266(19) Uani 1 1 d . . . . .
N6 N 0.7634(6) 0.7495(10) 0.4951(6) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.481(2) 0.886(4) 0.620(3) 0.050(10) Uani 0.3 1 d . . P . .
H7A H 0.448560 0.923658 0.655929 0.060 Uiso 0.3 1 calc R U P . .
H7B H 0.537743 0.891606 0.623959 0.060 Uiso 0.3 1 calc R U P . .
N8 N 0.3122(11) 0.885(2) 0.6175(11) 0.049(4) Uani 0.7 1 d . . P . .
H8A H 0.344773 0.928264 0.651671 0.059 Uiso 0.7 1 calc R U P . .
H8B H 0.255284 0.887287 0.620905 0.059 Uiso 0.7 1 calc R U P . .
C1 C -0.1089(9) 0.5414(12) 0.6235(7) 0.033(3) Uani 1 1 d . . . . .
C2 C -0.1076(8) 0.8945(14) 0.6529(7) 0.033(3) Uani 1 1 d . . . . .
C3 C -0.1058(8) 0.9582(12) 0.3697(7) 0.030(2) Uani 1 1 d . . . . .
C4 C -0.1051(9) 0.6023(15) 0.3411(7) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.0676(8) 0.7747(13) 0.4334(7) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.037113 0.794475 0.385525 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1574(8) 0.7757(12) 0.4326(7) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.186378 0.795905 0.385076 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2053(8) 0.7472(12) 0.5011(8) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.1578(9) 0.7206(13) 0.5678(8) 0.037(3) Uani 1 1 d . . . . .
H8 H 0.187111 0.700658 0.616267 0.044 Uiso 1 1 calc R U . . .
C9 C 0.0694(8) 0.7227(12) 0.5647(6) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.039687 0.705636 0.612275 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3007(8) 0.7484(14) 0.5010(8) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.3472(9) 0.6793(16) 0.4412(9) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.315763 0.632881 0.401574 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4368(10) 0.6799(16) 0.4407(9) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.466165 0.633142 0.401119 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4846(8) 0.7480(13) 0.4976(8) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.4412(9) 0.8160(14) 0.5578(9) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.3502(9) 0.8143(16) 0.5589(8) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.5820(9) 0.7485(14) 0.4952(8) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.6273(8) 0.6385(13) 0.4782(8) 0.037(3) Uani 1 1 d . . . . .
H17 H 0.597402 0.561046 0.465869 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7172(8) 0.6425(12) 0.4794(7) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.747880 0.565524 0.468617 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7167(9) 0.8585(12) 0.5109(7) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.747241 0.936083 0.521564 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6290(8) 0.8599(13) 0.5117(7) 0.034(3) Uani 1 1 d . . . . .
H20 H 0.599350 0.937223 0.523661 0.041 Uiso 1 1 calc R U . . .
O1 O 0.389(3) 0.758(4) 0.781(3) 0.199(18) Uani 0.75 1 d D U P A -1
C21 C 0.350(5) 0.552(5) 0.733(3) 0.14(2) Uani 0.75 1 d . . P A -1
C22 C 0.316(2) 0.668(4) 0.7868(19) 0.104(13) Uani 0.75 1 d D . P A -1
O2 O 0.409(2) 0.989(3) 0.757(2) 0.122(9) Uani 0.75 1 d . U P . .
C23 C 0.317(2) 1.184(4) 0.7303(16) 0.079(8) Uani 0.75 1 d . . P . .
C24 C 0.339(2) 1.057(4) 0.788(2) 0.088(10) Uani 0.75 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.2783(10) 2_556 ?
Au1 C1 1.978(11) . ?
Au1 C4 1.993(13) 4_566 ?
Au2 Au2 3.2347(10) 2_556 ?
Au2 C2 2.000(11) . ?
Au2 C3 1.973(11) 4_576 ?
Fe1 N1 1.928(11) . ?
Fe1 N2 1.931(11) . ?
Fe1 N3 1.950(12) . ?
Fe1 N4 1.916(11) . ?
Fe1 N5 1.975(11) . ?
Fe1 N6 1.981(10) 1_455 ?
N1 C1 1.160(16) . ?
N2 C2 1.117(16) . ?
N3 C3 1.144(16) . ?
N4 C4 1.140(17) . ?
N5 C5 1.357(15) . ?
N5 C9 1.368(14) . ?
N6 C18 1.346(17) . ?
N6 C19 1.373(16) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C14 1.41(5) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C15 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(18) . ?
C7 C8 1.385(18) . ?
C7 C10 1.469(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.444(19) . ?
C10 C15 1.406(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(2) . ?
C13 C14 1.419(19) . ?
C13 C16 1.501(18) . ?
C14 C15 1.404(18) . ?
C16 C17 1.37(2) . ?
C16 C20 1.393(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(17) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.351(18) . ?
C20 H20 0.9500 . ?
O1 C22 1.48(2) . ?
C21 C22 1.60(7) . ?
O2 C24 1.41(4) . ?
C23 C24 1.67(5) . ?

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 Au1 101.3(4) . 2_556 ?
C1 Au1 C4 176.1(6) . 4_566 ?
C4 Au1 Au1 80.5(4) 4_566 2_556 ?
C2 Au2 Au2 83.1(4) . 2_556 ?
C3 Au2 Au2 99.4(4) 4_576 2_556 ?
C3 Au2 C2 175.7(6) 4_576 . ?
N1 Fe1 N2 85.5(4) . . ?
N1 Fe1 N3 178.0(4) . . ?
N1 Fe1 N5 91.0(4) . . ?
N1 Fe1 N6 88.5(4) . 1_455 ?
N2 Fe1 N3 94.8(5) . . ?
N2 Fe1 N5 90.3(4) . . ?
N2 Fe1 N6 90.3(4) . 1_455 ?
N3 Fe1 N5 91.0(4) . . ?
N3 Fe1 N6 89.5(4) . 1_455 ?
N4 Fe1 N1 94.0(4) . . ?
N4 Fe1 N2 178.9(4) . . ?
N4 Fe1 N3 85.8(4) . . ?
N4 Fe1 N5 88.7(4) . . ?
N4 Fe1 N6 90.7(4) . 1_455 ?
N5 Fe1 N6 179.2(4) . 1_455 ?
C1 N1 Fe1 161.1(11) . . ?
C2 N2 Fe1 170.8(11) . . ?
C3 N3 Fe1 160.9(11) . . ?
C4 N4 Fe1 171.0(11) . . ?
C5 N5 Fe1 123.0(8) . . ?
C5 N5 C9 113.8(11) . . ?
C9 N5 Fe1 123.2(8) . . ?
C18 N6 Fe1 121.9(8) . 1_655 ?
C18 N6 C19 116.5(11) . . ?
C19 N6 Fe1 121.6(9) . 1_655 ?
H7A N7 H7B 120.0 . . ?
C14 N7 H7A 120.0 . . ?
C14 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C15 N8 H8A 120.0 . . ?
C15 N8 H8B 120.0 . . ?
N1 C1 Au1 170.1(12) . . ?
N2 C2 Au2 176.3(13) . . ?
N3 C3 Au2 170.7(12) . 4_575 ?
N4 C4 Au1 175.6(13) . 4_565 ?
N5 C5 H5 117.8 . . ?
N5 C5 C6 124.5(11) . . ?
C6 C5 H5 117.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(11) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C10 120.7(11) . . ?
C8 C7 C6 116.0(12) . . ?
C8 C7 C10 123.3(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
N5 C9 H9 117.6 . . ?
C8 C9 N5 124.8(11) . . ?
C8 C9 H9 117.6 . . ?
C11 C10 C7 120.5(12) . . ?
C15 C10 C7 122.0(12) . . ?
C15 C10 C11 117.4(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(13) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.9(12) . . ?
C12 C13 C16 119.9(12) . . ?
C14 C13 C16 120.3(12) . . ?
N7 C14 C13 126.3(18) . . ?
C15 C14 N7 114.4(19) . . ?
C15 C14 C13 119.3(14) . . ?
N8 C15 C10 122.0(13) . . ?
N8 C15 C14 116.3(14) . . ?
C14 C15 C10 121.6(14) . . ?
C17 C16 C13 121.0(13) . . ?
C17 C16 C20 118.1(13) . . ?
C20 C16 C13 120.9(13) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(13) . . ?
C18 C17 H17 120.5 . . ?
N6 C18 C17 123.5(12) . . ?
N6 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N6 C19 H19 118.7 . . ?
C20 C19 N6 122.6(12) . . ?
C20 C19 H19 118.7 . . ?
C16 C20 H20 119.8 . . ?
C19 C20 C16 120.4(12) . . ?
C19 C20 H20 119.8 . . ?
O1 C22 C21 100(4) . . ?
O2 C24 C23 109(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 N5 C5 C6 179.1(10) . . . . ?
Fe1 N5 C9 C8 -179.8(10) . . . . ?
Fe1 N6 C18 C17 179.6(10) 1_655 . . . ?
Fe1 N6 C19 C20 -178.5(10) 1_655 . . . ?
N5 C5 C6 C7 0(2) . . . . ?
N6 C19 C20 C16 -1(2) . . . . ?
N7 C14 C15 N8 3(3) . . . . ?
N7 C14 C15 C10 -180(2) . . . . ?
C5 N5 C9 C8 -2.0(18) . . . . ?
C5 C6 C7 C8 -0.8(19) . . . . ?
C5 C6 C7 C10 -179.8(12) . . . . ?
C6 C7 C8 C9 0.1(19) . . . . ?
C6 C7 C10 C11 -50.3(19) . . . . ?
C6 C7 C10 C15 130.6(15) . . . . ?
C7 C8 C9 N5 1(2) . . . . ?
C7 C10 C11 C12 -179.9(14) . . . . ?
C7 C10 C15 N8 -2(2) . . . . ?
C7 C10 C15 C14 -179.3(14) . . . . ?
C8 C7 C10 C11 130.8(15) . . . . ?
C8 C7 C10 C15 -48(2) . . . . ?
C9 N5 C5 C6 1.2(18) . . . . ?
C10 C7 C8 C9 179.1(13) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C10 C15 N8 178.6(16) . . . . ?
C11 C10 C15 C14 2(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 C16 -179.2(14) . . . . ?
C12 C13 C14 N7 178(3) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C12 C13 C16 C17 -41(2) . . . . ?
C12 C13 C16 C20 140.3(14) . . . . ?
C13 C14 C15 N8 -178.2(15) . . . . ?
C13 C14 C15 C10 -1(2) . . . . ?
C13 C16 C17 C18 -177.7(12) . . . . ?
C13 C16 C20 C19 178.7(12) . . . . ?
C14 C13 C16 C17 138.6(14) . . . . ?
C14 C13 C16 C20 -40.1(19) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C16 C13 C14 N7 -2(3) . . . . ?
C16 C13 C14 C15 -180.0(13) . . . . ?
C16 C17 C18 N6 -1(2) . . . . ?
C17 C16 C20 C19 0(2) . . . . ?
C18 N6 C19 C20 0.7(18) . . . . ?
C19 N6 C18 C17 0.3(18) . . . . ?
C20 C16 C17 C18 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 2.730
_oxdiff_exptl_absorpt_empirical_full_min 0.525
####################################################################### 
# 
# 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_ao247bpamauh2ome260k
_database_code_depnum_ccdc_archive 'CCDC 2277967'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT245_ao247bpamauh2ome260k 
;
PROBLEM: U(iso) H15A      Smaller than U(eq) O15       by      0.063 Ang**2
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the methanol molecule. The H15A atom has been modeled  by considering the chemical structure of methanol
;
_vrf_PLAT420_ao247bpamauh2ome260k 
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15A     .     Please Check
RESPONSE: There is a certain number of H-bonds which  are properly discussed  in the paper. 
;
_vrf_PLAT420_ao247bpamauh2ome260k_2 
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15B     .     Please Check
RESPONSE: There is a certain number of H-bonds which  are properly discussed  in the paper. 
;
# Added during the CSD deposition process: Friday 08 September 2023 02:49 PM
# end Validation Reply Form

_audit_creation_date             2023-09-08
_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         
'C20 H10 Au2 Fe N7, 2(C0.5 H2.5 O0.5), 0.5(H4 O2)'
_chemical_formula_sum            'C21 H17 Au2 Fe N7 O2'
_chemical_formula_weight         849.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCNAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.1936(4)
_cell_length_b                   16.8942(5)
_cell_length_c                   15.7796(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3250.61(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2825
_cell_measurement_temperature    259.98(10)
_cell_measurement_theta_max      72.4560
_cell_measurement_theta_min      5.2130
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    20.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.021
_diffrn_reflns_theta_min         5.236
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      259.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  24.00   0.50    0.50    --  -46.73  24.00-179.00   90
  2  ω    -10.00  19.00   0.50    0.50    --  -46.73  19.00-120.00   58
  3  ω    -63.00 -36.00   0.50    0.10    -- -103.00  61.00-120.00   54
  4  ω    -67.00 -37.00   0.50    0.10    -- -103.00  61.00 -90.00   60
  5  ω    -12.00  16.00   0.50    0.50    --  -46.73  19.00 -30.00   56
  6  ω    -61.00 -33.00   0.50    0.10    -- -103.00  61.00  90.00   56
  7  ω   -157.00 -90.00   0.50    0.10    -- -103.00 -24.00  16.00  134
  8  ω   -134.00 -76.00   0.50    0.10    -- -103.00-130.00 -34.00  116
  9  ω     39.00  75.00   0.50    0.10    --  106.08 -61.00   0.00   72
 10  ω     37.00  76.00   0.50    0.10    --  106.08 -61.00-120.00   78
 11  ω     37.00 106.00   0.50    0.10    --  106.08-100.00-141.00  138
 12  ω    -86.00 -13.00   0.50    0.50    --  -46.73 125.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053238000
_diffrn_orient_matrix_UB_12      -0.0911274000
_diffrn_orient_matrix_UB_13      0.0011571000
_diffrn_orient_matrix_UB_21      -0.0393215000
_diffrn_orient_matrix_UB_22      -0.0023198000
_diffrn_orient_matrix_UB_23      -0.0927214000
_diffrn_orient_matrix_UB_31      0.1199038000
_diffrn_orient_matrix_UB_32      0.0033456000
_diffrn_orient_matrix_UB_33      -0.0305511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1543
_reflns_number_total             1779
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1779
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.070
_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)+(0.1130P)²+5.4874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14_$1-O14
 1.4 with sigma of 0.02
 O15-H15A
 0.9 with sigma of 0.02
 O14-H14
 0.9 with sigma of 0.02
 H15B-O15
 0.9 with sigma of 0.02
 O15-H15B
 0.9 with sigma of 0.002
 H15B-H15A
 1.3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: N4(0.125) H4A(0.125) H4B(0.125) N5(0.125) H5A(0.125) H5B(0.125)
 C2(0.1) H2(0.1) C3(0.1) H3(0.1) C4(0.4) H4(0.4) C5(0.4) H5(0.4) C8(0.5)
 C13(0.5) O14(0.25) C14(0.25) H14B(0.25) H14A(0.25) H14C(0.25) O15(0.25)
 H15A(0.25) H14(0.5) H15B(0.25)
 Fixed X: C3(0.499849) C5(0.408999)
 Fixed Y: C3(0.67636) C5(0.7501)
 Fixed Z: C3(0.33968) C5(0.34092)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10)
5.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 C14(H14B,H14A,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.750000 1.000000 0.59995(3) 0.0689(3) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.750000 0.60809(10) 0.0399(4) Uani 1 4 d S T P A .
N1 N 0.6220(5) 0.8407(3) 0.6075(3) 0.0638(14) Uani 1 1 d . . . . .
N2 N 0.500000 0.750000 0.4702(8) 0.056(2) Uani 1 4 d S T P . .
N3 N 0.500000 0.750000 0.7459(6) 0.056(2) Uani 1 4 d S T P . .
N4 N 0.342(4) 0.653(4) 0.190(4) 0.10(2) Uani 0.125 1 d . . P . .
H4A H 0.343923 0.642688 0.243803 0.119 Uiso 0.125 1 calc R U P A .
H4B H 0.294527 0.629320 0.158661 0.119 Uiso 0.125 1 calc R U P . .
N5 N 0.666(6) 0.850(4) 1.028(3) 0.10(2) Uani 0.125 1 d . . P . .
H5A H 0.665747 0.860123 0.974280 0.119 Uiso 0.125 1 calc R U P A .
H5B H 0.712585 0.871908 1.060545 0.119 Uiso 0.125 1 calc R U P . .
C1 C 0.6709(6) 0.8982(4) 0.6044(4) 0.0656(18) Uani 1 1 d . . . . .
C2 C 0.500000 0.682(2) 0.428(3) 0.056(9) Uani 0.2 2 d S TU P A 2
H2 H 0.500107 0.635315 0.459040 0.067 Uiso 0.2 2 calc R U P A 2
C3 C 0.499849 0.676360 0.339680 0.10(2) Uani 0.2 2 d S T P A 2
H3 H 0.499661 0.627529 0.312470 0.120 Uiso 0.2 2 calc R U P A 2
C4 C 0.4092(11) 0.750000 0.4241(8) 0.081(4) Uani 0.8 2 d S T P A 1
H4 H 0.342133 0.749925 0.452152 0.097 Uiso 0.8 2 calc R U P A 1
C5 C 0.408999 0.750100 0.340920 0.101(5) Uani 0.8 2 d S T P A 1
H5 H 0.341399 0.750251 0.313630 0.122 Uiso 0.8 2 calc R U P A 1
C6 C 0.500000 0.750000 0.2922(8) 0.072(4) Uani 1 4 d S T P . .
C7 C 0.500000 0.750000 0.1994(11) 0.084(5) Uani 1 4 d S T P A .
C8 C 0.4195(14) 0.7089(13) 0.1534(8) 0.098(6) Uani 0.5 1 d . . P A -1
C9 C 0.5878(11) 0.750000 0.7899(8) 0.116(5) Uani 1 2 d S T P A .
H9 H 0.653486 0.750000 0.760010 0.139 Uiso 1 2 calc R U P . .
C10 C 0.5956(14) 0.750000 0.8785(8) 0.135(8) Uani 1 2 d S T P . .
H10 H 0.663998 0.750000 0.904636 0.163 Uiso 1 2 calc R U P A .
C11 C 0.500000 0.750000 0.9273(9) 0.070(4) Uani 1 4 d S T P A .
C12 C 0.500000 0.750000 1.0208(10) 0.082(5) Uani 1 4 d S T P . .
C13 C 0.5819(13) 0.7916(12) 1.0639(10) 0.098(6) Uani 0.5 1 d . . P A -1
O14 O 0.750000 0.500000 0.146(5) 0.19(2) Uiso 0.5 2 d DS . P . .
C14 C 0.639(2) 0.488(3) 0.125(4) 0.105(13) Uiso 0.25 1 d . . P B 1
H14B H 0.630900 0.488814 0.064901 0.157 Uiso 0.25 1 calc R U P B 1
H14A H 0.596032 0.529642 0.149951 0.157 Uiso 0.25 1 calc R U P B 1
H14C H 0.615712 0.437978 0.147181 0.157 Uiso 0.25 1 calc R U P B 1
O15 O 0.549(4) 0.486(2) 0.186(4) 0.173(19) Uiso 0.25 1 d D . P B -1
H15A H 0.500000 0.476(14) 0.144(8) 0.11(8) Uiso 0.5 2 d DS . P . .
H14 H 0.695(14) 0.518(11) 0.180(11) 0.10(6) Uiso 0.5 1 d D . P . .
H15B H 0.500000 0.516(6) 0.214(7) 0.2(3) Uiso 0.5 2 d DS . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.1545(10) 7_646 ?
Au1 C1 1.974(7) . ?
Au1 C1 1.973(7) 6_665 ?
Fe1 N1 2.136(6) 2_665 ?
Fe1 N1 2.136(6) 11_575 ?
Fe1 N1 2.136(6) . ?
Fe1 N1 2.136(6) 12_655 ?
Fe1 N2 2.176(12) . ?
Fe1 N3 2.174(10) . ?
N1 C1 1.140(9) . ?
N2 C2 1.33(4) 2_665 ?
N2 C2 1.33(4) . ?
N2 C4 1.325(14) . ?
N2 C4 1.325(14) 2_665 ?
N3 C9 1.276(13) . ?
N3 C9 1.276(13) 2_665 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C8 1.46(6) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C13 1.53(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.40(4) . ?
C3 H3 0.9300 . ?
C3 C6 1.452(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.313(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(7) . ?
C6 C7 1.46(2) . ?
C7 C8 1.40(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(18) . ?
C11 C12 1.476(17) . ?
C12 C13 1.397(18) . ?
O14 C14 1.40(2) . ?
O14 C14 1.40(2) 6_655 ?
O14 H14 0.91(2) . ?
O14 H14 0.91(2) 6_655 ?
C14 H14B 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?
C14 O15 1.46(6) . ?
C14 H14 1.2(2) . ?
O15 H15A 0.91(2) . ?
O15 H15B 0.900(2) . ?

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 Au1 92.04(16) 6_665 7_646 ?
C1 Au1 Au1 92.04(16) . 7_646 ?
C1 Au1 C1 175.9(3) 6_665 . ?
N1 Fe1 N1 88.3(3) . 12_655 ?
N1 Fe1 N1 91.7(3) 2_665 12_655 ?
N1 Fe1 N1 91.7(3) . 11_575 ?
N1 Fe1 N1 179.5(3) 12_655 11_575 ?
N1 Fe1 N1 179.5(3) . 2_665 ?
N1 Fe1 N1 88.3(3) 2_665 11_575 ?
N1 Fe1 N2 89.77(14) 11_575 . ?
N1 Fe1 N2 89.77(14) 12_655 . ?
N1 Fe1 N2 89.77(14) 2_665 . ?
N1 Fe1 N2 89.77(14) . . ?
N1 Fe1 N3 90.23(14) 12_655 . ?
N1 Fe1 N3 90.23(14) . . ?
N1 Fe1 N3 90.23(14) 11_575 . ?
N1 Fe1 N3 90.23(14) 2_665 . ?
N3 Fe1 N2 180.0 . . ?
C1 N1 Fe1 167.2(6) . . ?
C2 N2 Fe1 120.2(19) 2_665 . ?
C2 N2 Fe1 120.2(19) . . ?
C4 N2 Fe1 123.3(7) 2_665 . ?
C4 N2 Fe1 123.3(7) . . ?
C4 N2 C2 74.0(10) 2_665 2_665 ?
C4 N2 C2 74.0(10) . 2_665 ?
C4 N2 C4 113.4(15) . 2_665 ?
C9 N3 Fe1 123.0(7) . . ?
C9 N3 Fe1 123.0(7) 2_665 . ?
C9 N3 C9 114.0(14) . 2_665 ?
H4A N4 H4B 120.0 . . ?
C8 N4 H4A 120.0 . . ?
C8 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
N1 C1 Au1 177.7(7) . . ?
N2 C2 H2 117.9 . . ?
N2 C2 C3 124(3) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C6 117.1(17) . . ?
C6 C3 H3 121.4 . . ?
N2 C4 H4 118.3 . . ?
C5 C4 N2 123.4(11) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 117.7 . . ?
C4 C5 C6 124.6(7) . . ?
C6 C5 H5 117.7 . . ?
C3 C6 C3 117.9(8) 2_665 . ?
C3 C6 C7 121.1(4) 2_665 . ?
C3 C6 C7 121.1(4) . . ?
C5 C6 C3 72.9(4) 2_665 2_665 ?
C5 C6 C3 72.9(4) . 2_665 ?
C5 C6 C5 110.6(8) . 2_665 ?
C5 C6 C7 124.7(4) . . ?
C5 C6 C7 124.7(4) 2_665 . ?
C8 C7 C6 121.1(9) . . ?
C7 C8 N4 125(2) . . ?
N3 C9 H9 116.5 . . ?
N3 C9 C10 126.9(13) . . ?
C10 C9 H9 116.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(14) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C10 113.1(16) 2_665 . ?
C10 C11 C12 123.4(8) . . ?
C10 C11 C12 123.4(8) 2_665 . ?
C13 C12 C11 119.1(9) . . ?
C12 C13 N5 128(2) . . ?
C14 O14 C14 153(8) . 6_655 ?
C14 O14 H14 59(10) . . ?
C14 O14 H14 143(10) . 6_655 ?
C14 O14 H14 143(10) 6_655 . ?
C14 O14 H14 59(10) 6_655 6_655 ?
H14 O14 H14 108(10) . 6_655 ?
O14 C14 H14B 109.5 . . ?
O14 C14 H14A 109.5 . . ?
O14 C14 H14C 109.5 . . ?
O14 C14 O15 126(5) . . ?
O14 C14 H14 39.9(19) . . ?
H14B C14 H14A 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14B C14 H14 139.7 . . ?
H14A C14 H14C 109.5 . . ?
H14A C14 H14 73.6 . . ?
H14C C14 H14 106.7 . . ?
O15 C14 H14B 124.5 . . ?
O15 C14 H14A 48.3 . . ?
O15 C14 H14C 61.1 . . ?
O15 C14 H14 89(6) . . ?
C14 O15 H15A 92(6) . . ?
C14 O15 H15B 144(9) . . ?
H15A O15 H15B 92(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 N2 C2 C3 179.909(8) . . . . ?
Fe1 N2 C4 C5 179.911(2) . . . . ?
Fe1 N3 C9 C10 180.000(4) . . . . ?
N2 C2 C3 C6 0.171(19) . . . . ?
N2 C4 C5 C6 0.187(4) . . . . ?
N3 C9 C10 C11 0.000(5) . . . . ?
C2 N2 C2 C3 -0.091(19) 2_665 . . . ?
C2 C3 C6 C3 -0.077(6) . . . 2_665 ?
C2 C3 C6 C7 179.922(6) . . . . ?
C4 N2 C4 C5 -0.089(4) 2_665 . . . ?
C4 C5 C6 C5 -0.090(2) . . . 2_665 ?
C4 C5 C6 C7 179.911(2) . . . . ?
C5 C6 C7 C8 144.7(9) 2_665 . . . ?
C5 C6 C7 C8 -35.3(9) . . . . ?
C6 C7 C8 N4 -11(4) . . . . ?
C9 N3 C9 C10 0.000(5) 2_665 . . . ?
C9 C10 C11 C10 0.000(4) . . . 2_665 ?
C9 C10 C11 C12 180.000(4) . . . . ?
C10 C11 C12 C13 35.1(9) . . . . ?
C10 C11 C12 C13 -144.9(9) 2_665 . . . ?
C11 C12 C13 N5 10(4) . . . . ?
C14 O14 C14 O15 -174(4) 6_655 . . . ?

_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 2.156
_oxdiff_exptl_absorpt_empirical_full_min 0.452
####################################################################### 
# 
# 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_ao232_bpamau_etoh_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2277965'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_ao232_bpamau_etoh_200k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From C3              3.83 eA-3
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the C atom resulting from the deterioration of the crystal during the SCO process.
;
_vrf_PLAT971_ao232_bpamau_etoh_200k_auto_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Au1             3.49 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_ao232_bpamau_etoh_200k_auto_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From C2              3.47 eA-3
RESPONSE: The residual electronic density may be due to a ellipsoid elongation of the C atom resulting from the deterioration of the crystal during the SCO process.
;
_vrf_PLAT971_ao232_bpamau_etoh_200k_auto_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.97Ang From Au1             3.04 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: Friday 08 September 2023 02:49 PM
# end Validation Reply Form

_audit_creation_date             2023-09-08
_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         'C20 H12 Au2 Fe N7, 1.5(C2 O)'
_chemical_formula_sum            'C23 H12 Au2 Fe N7 O1.50'
_chemical_formula_weight         860.18
_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 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.7586(4)
_cell_length_b                   10.0533(3)
_cell_length_c                   17.8234(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.083(2)
_cell_angle_gamma                90
_cell_volume                     2821.82(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      75.7710
_cell_measurement_theta_min      2.8210
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    23.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18209
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.707
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -57.00   0.50    1.52    --  -45.87 -71.00-131.00  102
  2  ω     72.00 106.00   0.50    1.52    --   45.87  71.00  -1.00   68
  3  ω    -25.00   8.00   0.50    1.52    --   45.87 -71.00-131.00   66
  4  ω     11.00  38.00   0.50    1.52    --   45.87 -71.00-131.00   54
  5  ω   -153.00-128.00   0.50    6.08    -- -103.00 -71.00-131.00   50
  6  ω    -90.00 -30.00   0.50    6.08    -- -103.00  71.00  -1.00  120
  7  ω     42.00  88.00   0.50    6.08    --  105.57 -71.00-131.00   92
  8  ω     87.00 145.00   0.50    6.08    --  105.57  71.00  -1.00  116
  9  ω    -16.00   9.00   0.50    1.52    --  -45.87  19.00 -30.00   50
 10  ω    -60.00  27.00   0.50    1.52    --  -45.87  71.00  -1.00  174
 11  ω    -27.00  22.00   0.50    1.52    --   45.87 -19.00  60.00   98
 12  ω    -27.00  22.00   0.50    1.52    --   45.87 -19.00-150.00   98
 13  ω   -124.00 -93.00   0.50    6.08    -- -103.00 -45.00 120.00   62
 14  ω    -66.00 -37.00   0.50    6.08    -- -103.00  61.00 150.00   58
 15  ω    -64.00 -30.00   0.50    6.08    -- -103.00  61.00 -60.00   68
 16  ω    -68.00 -31.00   0.50    6.08    -- -103.00  61.00-120.00   74
 17  ω    -69.00 -30.00   0.50    6.08    -- -103.00  61.00-150.00   78
 18  ω   -169.00-142.00   0.50    6.08    -- -103.00 -45.00 120.00   54
 19  ω    -61.00 -31.00   0.50    6.08    -- -103.00  61.00-180.00   60
 20  ω    -69.00 -31.00   0.50    6.08    -- -103.00  61.00  60.00   76
 21  ω     41.00  76.00   0.50    6.08    --  105.57 -61.00-180.00   70
 22  ω    114.00 162.00   0.50    6.08    --  105.57   0.00 -60.00   96
 23  ω     37.00  72.00   0.50    6.08    --  105.57 -61.00 -60.00   70
 24  ω     35.00  64.00   0.50    6.08    --  105.57 -61.00   0.00   58
 25  ω     43.00  69.00   0.50    6.08    --  105.57 -61.00 120.00   52
 26  ω     96.00 177.00   0.50    6.08    --  105.57  45.00 -60.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614920000
_diffrn_orient_matrix_UB_12      -0.0487992000
_diffrn_orient_matrix_UB_13      0.0633053000
_diffrn_orient_matrix_UB_21      0.0624263000
_diffrn_orient_matrix_UB_22      0.1124574000
_diffrn_orient_matrix_UB_23      -0.0183821000
_diffrn_orient_matrix_UB_31      -0.0435587000
_diffrn_orient_matrix_UB_32      0.0920756000
_diffrn_orient_matrix_UB_33      0.0558881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4157
_reflns_number_total             5644
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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         3.936
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.994
_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)+(0.1126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C22-C21
 1.55 with sigma of 0.02
 O2-C22
 1.45 with sigma of 0.02
 C23-C24
 1.55 with sigma of 0.02
 O1-C23
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.025
Uanis(C28) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.025
Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.025
Uanis(C23) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.025 and sigma for terminal
atoms of 0.025
Uanis(C22) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.025
Uanis(O2) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.03
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N7(0.3) H7A(0.3) H7B(0.3) N8(0.7) H8A(0.7) H8B(0.7) O1(0.375)
 O2(0.375) C21(0.375) C22(0.375) C23(0.375) C24(0.375) O3(0.375) O4(0.375)
 C25(0.375) C26(0.375) C27(0.375) C28(0.375)
 Fixed X: O1(0.6424) C23(0.6947) O3(0.5886) O4(0.571301) C25(0.663501)
 C26(0.599) C27(0.6829) C28(0.661501)
 Fixed Y: O1(0.787) C23(0.6906) O3(0.99) O4(1.062301) C25(1.194) C26(1.1706)
 C27(1.176399) C28(1.0668)
 Fixed Z: O1(0.2314) C23(0.2197) O3(0.2508) O4(0.2984) C25(0.279499)
 C26(0.2679) C27(0.2671) C28(0.2224)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20)
5.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B), N8(H8A,H8B)
;
_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 1.10494(2) 0.45465(4) 0.27348(2) 0.04101(14) Uani 1 1 d . . . . .
Au2 Au 1.10389(2) 0.95284(4) 0.23347(2) 0.04049(14) Uani 1 1 d . . . . .
Fe1 Fe 1.10808(7) 0.74979(11) 0.50383(6) 0.0270(2) Uani 1 1 d . . . . .
N1 N 1.1108(5) 0.5738(7) 0.4349(4) 0.0369(14) Uani 1 1 d . . . . .
N2 N 1.1071(5) 0.8584(7) 0.4003(4) 0.0384(15) Uani 1 1 d . . . . .
N3 N 1.1125(5) 0.9291(7) 0.5726(4) 0.0389(15) Uani 1 1 d . . . . .
N4 N 1.1108(4) 0.6408(7) 0.6071(4) 0.0363(14) Uani 1 1 d . . . . .
N5 N 0.9693(4) 0.7493(6) 0.5016(3) 0.0321(13) Uani 1 1 d . . . . .
N6 N 0.2475(4) 0.7510(7) 0.5058(4) 0.0380(14) Uani 1 1 d . . . . .
N7 N 0.520(3) 0.857(5) 0.374(3) 0.101(13) Uani 0.3 1 d . U P . .
H7A H 0.464322 0.851146 0.366901 0.122 Uiso 0.3 1 calc R U P . .
H7B H 0.550786 0.892589 0.339180 0.122 Uiso 0.3 1 calc R U P . .
N8 N 0.6852(9) 0.8740(18) 0.3841(8) 0.076(4) Uani 0.7 1 d . . P . .
H8A H 0.740642 0.884730 0.384167 0.091 Uiso 0.7 1 calc R U P . .
H8B H 0.652950 0.908190 0.347665 0.091 Uiso 0.7 1 calc R U P . .
C1 C 1.1079(6) 0.5269(9) 0.3782(5) 0.0410(19) Uani 1 1 d . . . . .
C2 C 1.1049(6) 0.8923(8) 0.3396(4) 0.0382(17) Uani 1 1 d . . . . .
C3 C 1.1092(6) 0.9756(10) 0.6286(5) 0.044(2) Uani 1 1 d . . . . .
C4 C 1.1090(6) 0.6057(9) 0.6665(4) 0.0405(18) Uani 1 1 d . . . . .
C5 C 0.9265(5) 0.7926(8) 0.5606(5) 0.0384(17) Uani 1 1 d . . . . .
H5 H 0.957924 0.822919 0.603808 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8391(6) 0.7951(9) 0.5613(5) 0.0424(19) Uani 1 1 d . . . . .
H6 H 0.811295 0.828523 0.603810 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7923(5) 0.7484(8) 0.4996(5) 0.0385(17) Uani 1 1 d . . . . .
C8 C 0.8363(6) 0.7030(8) 0.4380(5) 0.0418(18) Uani 1 1 d . . . . .
H8 H 0.806354 0.671964 0.394200 0.050 Uiso 1 1 calc R U . . .
C9 C 0.9236(5) 0.7039(8) 0.4416(4) 0.0356(16) Uani 1 1 d . . . . .
H9 H 0.952989 0.671066 0.399869 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6982(5) 0.7487(9) 0.4993(5) 0.0420(19) Uani 1 1 d . . . . .
C11 C 0.6558(6) 0.6941(12) 0.5592(7) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.687816 0.657467 0.600378 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5663(7) 0.6920(12) 0.5601(7) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.538807 0.651480 0.600764 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5196(6) 0.7474(10) 0.5032(6) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.5599(7) 0.8070(12) 0.4426(8) 0.066(3) Uani 1 1 d . . . . .
C15 C 0.6494(7) 0.8045(12) 0.4404(7) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.4246(6) 0.7488(10) 0.5047(6) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.3804(6) 0.6358(10) 0.5254(6) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.409383 0.556139 0.539259 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2922(6) 0.6431(10) 0.5251(6) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.261851 0.566135 0.539521 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2915(6) 0.8573(9) 0.4868(6) 0.046(2) Uani 1 1 d . . . . .
H19 H 0.260669 0.935199 0.472866 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3788(6) 0.8631(10) 0.4858(7) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.406925 0.942885 0.472635 0.066 Uiso 1 1 calc R U . . .
O1 O 0.642400 0.787000 0.231400 0.33(5) Uani 0.375 1 d D U P A 1
O2 O 0.566(4) 0.721(6) 0.212(3) 0.19(2) Uani 0.375 1 d D U P A -1
C21 C 0.684(4) 0.654(6) 0.196(4) 0.116(17) Uani 0.375 1 d D U P A -1
C22 C 0.603(5) 0.590(6) 0.225(6) 0.18(4) Uani 0.375 1 d D U P A -1
C23 C 0.694700 0.690600 0.219700 0.095(14) Uani 0.375 1 d D U P A 1
C24 C 0.651(5) 0.560(5) 0.242(5) 0.15(2) Uani 0.375 1 d D U P A 1
O3 O 0.588600 0.990000 0.250800 0.111(11) Uani 0.375 1 d . . P B 2
O4 O 0.571301 1.062302 0.298400 0.127(12) Uani 0.375 1 d . U P B -2
C25 C 0.663501 1.194000 0.279499 0.18(4) Uani 0.375 1 d . U P B 2
C26 C 0.599000 1.170601 0.267900 0.15(2) Uani 0.375 1 d . U P B -2
C27 C 0.682900 1.176399 0.267100 0.068(9) Uani 0.375 1 d . . P B -2
C28 C 0.661501 1.066799 0.222400 0.124(18) Uani 0.375 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.002(8) . ?
Au1 C4 2.003(7) 4_565 ?
Au2 Au2 3.3480(7) 2_755 ?
Au2 C2 1.987(7) . ?
Au2 C3 2.007(8) 4_575 ?
Fe1 N1 2.156(7) . ?
Fe1 N2 2.143(7) . ?
Fe1 N3 2.179(7) . ?
Fe1 N4 2.141(7) . ?
Fe1 N5 2.186(7) . ?
Fe1 N6 2.196(7) 1_655 ?
N1 C1 1.114(10) . ?
N2 C2 1.134(10) . ?
N3 C3 1.105(11) . ?
N4 C4 1.118(10) . ?
N5 C5 1.341(10) . ?
N5 C9 1.348(10) . ?
N6 C18 1.331(12) . ?
N6 C19 1.325(12) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C14 1.45(5) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C15 1.362(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(13) . ?
C7 C8 1.397(12) . ?
C7 C10 1.482(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(14) . ?
C10 C15 1.397(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.411(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(17) . ?
C13 C14 1.407(16) . ?
C13 C16 1.498(12) . ?
C14 C15 1.412(15) . ?
C16 C17 1.390(14) . ?
C16 C20 1.392(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.377(13) . ?
C20 H20 0.9500 . ?
O1 O2 1.41(6) . ?
O1 C21 1.63(6) . ?
O1 C23 1.29401(2) . ?
O2 C22 1.46(2) . ?
C21 C22 1.54(2) . ?
C21 C23 0.59(7) . ?
C21 C24 1.37(7) . ?
C22 C23 1.77(7) . ?
C22 C24 0.86(10) . ?
C23 C24 1.54(2) . ?
O3 O4 1.15726(2) . ?
O3 C26 1.84734(5) . ?
O3 C28 1.48809(3) . ?
O4 C26 1.29950(3) . ?
C25 C26 1.05639(4) . ?
C25 C28 1.63392(3) . ?
C26 C27 1.32403(5) . ?
C26 C28 1.66578(3) . ?
C27 C28 1.393917(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C4 175.2(4) . 4_565 ?
C2 Au2 Au2 78.9(3) . 2_755 ?
C2 Au2 C3 175.7(4) . 4_575 ?
C3 Au2 Au2 103.8(3) 4_575 2_755 ?
N1 Fe1 N3 177.0(3) . . ?
N1 Fe1 N5 91.6(3) . . ?
N1 Fe1 N6 88.5(3) . 1_655 ?
N2 Fe1 N1 85.8(3) . . ?
N2 Fe1 N3 93.6(3) . . ?
N2 Fe1 N5 90.6(3) . . ?
N2 Fe1 N6 89.2(3) . 1_655 ?
N3 Fe1 N5 91.3(3) . . ?
N3 Fe1 N6 88.6(3) . 1_655 ?
N4 Fe1 N1 94.0(3) . . ?
N4 Fe1 N2 179.2(3) . . ?
N4 Fe1 N3 86.6(3) . . ?
N4 Fe1 N5 90.2(3) . . ?
N4 Fe1 N6 90.0(3) . 1_655 ?
N5 Fe1 N6 179.8(3) . 1_655 ?
C1 N1 Fe1 149.7(7) . . ?
C2 N2 Fe1 166.8(7) . . ?
C3 N3 Fe1 148.9(8) . . ?
C4 N4 Fe1 167.4(7) . . ?
C5 N5 Fe1 121.1(5) . . ?
C5 N5 C9 117.6(7) . . ?
C9 N5 Fe1 121.4(5) . . ?
C18 N6 Fe1 121.3(6) . 1_455 ?
C19 N6 Fe1 122.3(6) . 1_455 ?
C19 N6 C18 116.5(7) . . ?
H7A N7 H7B 120.0 . . ?
C14 N7 H7A 120.0 . . ?
C14 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C15 N8 H8A 120.0 . . ?
C15 N8 H8B 120.0 . . ?
N1 C1 Au1 176.1(8) . . ?
N2 C2 Au2 178.7(8) . . ?
N3 C3 Au2 176.0(9) . 4_576 ?
N4 C4 Au1 179.1(9) . 4_566 ?
N5 C5 H5 118.5 . . ?
N5 C5 C6 122.9(8) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(8) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 118.0(7) . . ?
C6 C7 C10 120.5(8) . . ?
C8 C7 C10 121.5(8) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(8) . . ?
C9 C8 H8 120.5 . . ?
N5 C9 C8 123.0(7) . . ?
N5 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C10 C7 120.3(9) . . ?
C11 C10 C15 117.9(8) . . ?
C15 C10 C7 121.9(9) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(10) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.2(9) . . ?
C12 C13 C16 120.5(10) . . ?
C14 C13 C16 119.3(10) . . ?
C13 C14 N7 127(2) . . ?
C13 C14 C15 119.5(11) . . ?
C15 C14 N7 113(2) . . ?
N8 C15 C10 121.9(10) . . ?
N8 C15 C14 116.9(11) . . ?
C10 C15 C14 120.7(10) . . ?
C17 C16 C13 120.5(9) . . ?
C17 C16 C20 118.6(9) . . ?
C20 C16 C13 120.9(9) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.8(9) . . ?
C18 C17 H17 121.1 . . ?
N6 C18 C17 124.3(9) . . ?
N6 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N6 C19 H19 117.6 . . ?
N6 C19 C20 124.8(9) . . ?
C20 C19 H19 117.6 . . ?
C16 C20 H20 120.9 . . ?
C19 C20 C16 118.1(9) . . ?
C19 C20 H20 120.9 . . ?
O2 O1 C21 82(3) . . ?
C23 O1 O2 99(2) . . ?
C23 O1 C21 19(2) . . ?
O1 O2 C22 93(5) . . ?
C22 C21 O1 82(4) . . ?
C23 C21 O1 46(5) . . ?
C23 C21 C22 104(8) . . ?
C23 C21 C24 96(7) . . ?
C24 C21 O1 99(5) . . ?
C24 C21 C22 34(4) . . ?
O2 C22 C21 84(5) . . ?
O2 C22 C23 78(4) . . ?
C21 C22 C23 19(3) . . ?
C24 C22 O2 136(10) . . ?
C24 C22 C21 62(5) . . ?
C24 C22 C23 60(4) . . ?
O1 C23 C22 84(2) . . ?
O1 C23 C24 107(3) . . ?
C21 C23 O1 115(6) . . ?
C21 C23 C22 57(6) . . ?
C21 C23 C24 62(7) . . ?
C24 C23 C22 29(4) . . ?
C21 C24 C23 22(3) . . ?
C22 C24 C21 84(6) . . ?
C22 C24 C23 91(5) . . ?
O4 O3 C26 44.240(1) . . ?
O4 O3 C28 97.402(2) . . ?
C28 O3 C26 58.750(1) . . ?
O3 O4 C26 97.349(2) . . ?
C26 C25 C28 72.974(1) . . ?
O4 C26 O3 38.411(1) . . ?
O4 C26 C27 113.087(1) . . ?
O4 C26 C28 83.819(1) . . ?
C25 C26 O3 109.275(1) . . ?
C25 C26 O4 116.114(2) . . ?
C25 C26 C27 15.889(2) . . ?
C25 C26 C28 69.699(2) . . ?
C27 C26 O3 97.1 . . ?
C27 C26 C28 54.127(1) . . ?
C28 C26 O3 49.793(1) . . ?
C26 C27 C28 75.547(1) . . ?
O3 C28 C25 101.061(2) . . ?
O3 C28 C26 71.458(1) . . ?
C25 C28 C26 37.328(2) . . ?
C27 C28 O3 112.919(2) . . ?
C27 C28 C25 13.231(1) . . ?
C27 C28 C26 50.326(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 N5 C5 C6 179.4(7) . . . . ?
Fe1 N5 C9 C8 -179.5(7) . . . . ?
Fe1 N6 C18 C17 178.0(8) 1_455 . . . ?
Fe1 N6 C19 C20 -178.9(8) 1_455 . . . ?
N5 C5 C6 C7 1.5(14) . . . . ?
N6 C19 C20 C16 1.3(17) . . . . ?
N7 C14 C15 N8 14(3) . . . . ?
N7 C14 C15 C10 -174(2) . . . . ?
C5 N5 C9 C8 1.4(12) . . . . ?
C5 C6 C7 C8 -1.4(13) . . . . ?
C5 C6 C7 C10 179.4(9) . . . . ?
C6 C7 C8 C9 1.3(13) . . . . ?
C6 C7 C10 C11 -50.5(13) . . . . ?
C6 C7 C10 C15 128.6(11) . . . . ?
C7 C8 C9 N5 -1.4(13) . . . . ?
C7 C10 C11 C12 -179.4(10) . . . . ?
C7 C10 C15 N8 -7.1(19) . . . . ?
C7 C10 C15 C14 -178.1(11) . . . . ?
C8 C7 C10 C11 130.3(10) . . . . ?
C8 C7 C10 C15 -50.6(14) . . . . ?
C9 N5 C5 C6 -1.5(12) . . . . ?
C10 C7 C8 C9 -179.5(8) . . . . ?
C10 C11 C12 C13 -2.1(19) . . . . ?
C11 C10 C15 N8 172.0(13) . . . . ?
C11 C10 C15 C14 1.0(17) . . . . ?
C11 C12 C13 C14 0.3(18) . . . . ?
C11 C12 C13 C16 -178.3(11) . . . . ?
C12 C13 C14 N7 172(3) . . . . ?
C12 C13 C14 C15 2.2(18) . . . . ?
C12 C13 C16 C17 -44.5(16) . . . . ?
C12 C13 C16 C20 135.2(12) . . . . ?
C13 C14 C15 N8 -174.3(13) . . . . ?
C13 C14 C15 C10 -2.8(19) . . . . ?
C13 C16 C17 C18 -179.5(10) . . . . ?
C13 C16 C20 C19 178.7(10) . . . . ?
C14 C13 C16 C17 136.9(12) . . . . ?
C14 C13 C16 C20 -43.4(16) . . . . ?
C15 C10 C11 C12 1.5(17) . . . . ?
C16 C13 C14 N7 -9(3) . . . . ?
C16 C13 C14 C15 -179.2(11) . . . . ?
C16 C17 C18 N6 0.4(16) . . . . ?
C17 C16 C20 C19 -1.6(17) . . . . ?
C18 N6 C19 C20 -0.1(15) . . . . ?
C19 N6 C18 C17 -0.8(15) . . . . ?
C20 C16 C17 C18 0.8(16) . . . . ?
O1 O2 C22 C21 -35(6) . . . . ?
O1 O2 C22 C23 -16(4) . . . . ?
O1 O2 C22 C24 4(18) . . . . ?
O1 C21 C22 O2 30(5) . . . . ?
O1 C21 C22 C23 -41(6) . . . . ?
O1 C21 C22 C24 -120(11) . . . . ?
O1 C21 C23 C22 64(7) . . . . ?
O1 C21 C23 C24 97(6) . . . . ?
O1 C21 C24 C22 60(10) . . . . ?
O1 C21 C24 C23 -46(5) . . . . ?
O1 C23 C24 C21 109(7) . . . . ?
O1 C23 C24 C22 36(11) . . . . ?
O2 O1 C21 C22 -31(5) . . . . ?
O2 O1 C21 C23 -149(7) . . . . ?
O2 O1 C21 C24 -60(5) . . . . ?
O2 O1 C23 C21 31(7) . . . . ?
O2 O1 C23 C22 -19(4) . . . . ?
O2 O1 C23 C24 -35(4) . . . . ?
O2 C22 C23 O1 18(4) . . . . ?
O2 C22 C23 C21 -107(10) . . . . ?
O2 C22 C23 C24 163(14) . . . . ?
O2 C22 C24 C21 -45(17) . . . . ?
O2 C22 C24 C23 -24(18) . . . . ?
C21 O1 O2 C22 32(5) . . . . ?
C21 O1 C23 C22 -50(7) . . . . ?
C21 O1 C23 C24 -66(7) . . . . ?
C21 C22 C23 O1 125(8) . . . . ?
C21 C22 C23 C24 -90(12) . . . . ?
C21 C22 C24 C23 21(3) . . . . ?
C21 C23 C24 C22 -73(12) . . . . ?
C22 C21 C23 O1 -64(7) . . . . ?
C22 C21 C23 C24 33(4) . . . . ?
C22 C21 C24 C23 -106(12) . . . . ?
C22 C23 C24 C21 73(12) . . . . ?
C23 O1 O2 C22 23(5) . . . . ?
C23 O1 C21 C22 118(9) . . . . ?
C23 O1 C21 C24 89(8) . . . . ?
C23 C21 C22 O2 70(9) . . . . ?
C23 C21 C22 C24 -80(12) . . . . ?
C23 C21 C24 C22 106(12) . . . . ?
C23 C22 C24 C21 -21(3) . . . . ?
C24 C21 C22 O2 150(14) . . . . ?
C24 C21 C22 C23 80(12) . . . . ?
C24 C21 C23 O1 -97(6) . . . . ?
C24 C21 C23 C22 -33(4) . . . . ?
C24 C22 C23 O1 -145(11) . . . . ?
C24 C22 C23 C21 90(12) . . . . ?
O3 O4 C26 C25 -88.482(2) . . . . ?
O3 O4 C26 C27 -71.311(2) . . . . ?
O3 O4 C26 C28 -24.697(1) . . . . ?
O3 C26 C27 C28 26.7 . . . . ?
O3 C26 C28 C25 -140.676(1) . . . . ?
O3 C26 C28 C27 -144.279(1) . . . . ?
O4 O3 C26 C25 108.027(2) . . . . ?
O4 O3 C26 C27 118.574(2) . . . . ?
O4 O3 C26 C28 147.050(2) . . . . ?
O4 O3 C28 C25 0.6 . . . . ?
O4 O3 C28 C26 -22.498(1) . . . . ?
O4 O3 C28 C27 6.703(1) . . . . ?
O4 C26 C27 C28 63.082(1) . . . . ?
O4 C26 C28 O3 19.871(1) . . . . ?
O4 C26 C28 C25 -120.805(2) . . . . ?
O4 C26 C28 C27 -124.408(1) . . . . ?
C25 C26 C27 C28 167.569(2) . . . . ?
C25 C26 C28 O3 140.676(2) . . . . ?
C25 C26 C28 C27 -3.603(1) . . . . ?
C26 O3 C28 C25 23.050(2) . . . . ?
C26 O3 C28 C27 29.202(1) . . . . ?
C26 C25 C28 O3 -37.747(1) . . . . ?
C26 C25 C28 C27 167.800(1) . . . . ?
C26 C27 C28 O3 -36.940(1) . . . . ?
C26 C27 C28 C25 -9.583(1) . . . . ?
C27 C26 C28 O3 144.279(1) . . . . ?
C27 C26 C28 C25 3.603(1) . . . . ?
C28 O3 O4 C26 27.963(2) . . . . ?
C28 O3 C26 O4 -147.050(2) . . . . ?
C28 O3 C26 C25 -39.023(1) . . . . ?
C28 O3 C26 C27 -28.475(1) . . . . ?
C28 C25 C26 O3 30.844(1) . . . . ?
C28 C25 C26 O4 71.989(2) . . . . ?
C28 C25 C26 C27 -10.719(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 3.094
_oxdiff_exptl_absorpt_empirical_full_min 0.557
####################################################################### 
# 
# 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_mm649_bpamau_120k_0m
_database_code_depnum_ccdc_archive 'CCDC 2277966'
loop_
_audit_author_name
_audit_author_address
'Carlos Bartual-Murgui'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT245_mm649_bpamau_120k_0m 
;
PROBLEM: U(iso) H1        Smaller than U(eq) O1        by      0.110 Ang**2
RESPONSE: This alert arises from the model of the thermal agitation and positional disordered of the methanol molecule. The H1 atom has been modeled  by considering the chemical structure of methanol
;
_vrf_PLAT973_mm649_bpamau_120k_0m 
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1       2.50 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_PLAT342_mm649_bpamau_120k_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE: This alerts arises from the strong disorder of the guests in the pores and from the deterioration of the crystal  upon the SCO process
;
_vrf_PLAT972_mm649_bpamau_120k_0m 
;
PROBLEM: Check Calcd Resid. Dens.  0.65Ang From Au1            -2.97 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_mm649_bpamau_120k_0m_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.65Ang From Au1            -2.56 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: Friday 08 September 2023 02:49 PM
# end Validation Reply Form

_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au2 C20 Fe N7, [+ solvents]'
_chemical_formula_sum            'C21 H15 Au2 Fe N7 O2'
_chemical_formula_weight         847.18
_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'
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           67
_space_group_name_H-M_alt        'C m m e'
_space_group_name_Hall           '-C 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.2789(5)
_cell_length_b                   15.9530(8)
_cell_length_c                   15.4253(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3021.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    125.3
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1034 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7846.
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    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.766
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      125.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1451
_reflns_number_total             2524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.752
_refine_diff_density_min         -3.491
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.110
_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)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(C8)
4. Others
 Fixed Sof: N4(0.125) H4A(0.125) H4B(0.125) N5(0.125) H5A(0.125) H5B(0.125)
 C2(0.2) H2(0.2) C3(0.2) H3(0.2) C4(0.3) H4(0.3) C5(0.3) H5(0.3) C8(0.5)
 C13(0.5) O1(0.25) C14(0.25) H14C(0.25) H14B(0.25) H14A(0.25) O2(0.25) H1(0.5)
 Fixed X: C3(0.499849) C5(0.408999) O2(0)
 Fixed Y: C3(0.67636) C5(0.7501) O2(0.52414)
 Fixed Z: C3(0.33968) C5(0.34092) O2(0.19606)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10)
5.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 C14(H14C,H14B,H14A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.750000 1.000000 0.60078(3) 0.0369(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.750000 0.60760(15) 0.0245(5) Uani 1 4 d S T P A .
N1 N 0.6088(5) 0.8381(4) 0.6065(4) 0.0316(14) Uani 1 1 d . . . . .
N2 N 0.500000 0.750000 0.4762(10) 0.032(3) Uani 1 4 d S T P . .
N3 N 0.500000 0.750000 0.7377(10) 0.035(3) Uani 1 4 d S T P . .
N4 N 0.343(5) 0.646(6) 0.193(4) 0.079(9) Uani 0.125 1 d . . P . .
H4A H 0.346919 0.634116 0.248609 0.095 Uiso 0.125 1 calc R U P A .
H4B H 0.293047 0.621032 0.160622 0.095 Uiso 0.125 1 calc R U P . .
N5 N 0.667(7) 0.848(5) 1.029(5) 0.07(2) Uani 0.125 1 d . . P . .
H5A H 0.670036 0.858366 0.972766 0.080 Uiso 0.125 1 calc R U P A .
H5B H 0.713973 0.870359 1.064346 0.080 Uiso 0.125 1 calc R U P . .
C1 C 0.6634(6) 0.8959(5) 0.6039(5) 0.0335(17) Uani 1 1 d . . . . .
C2 C 0.500000 0.681(2) 0.431(2) 0.040(7) Uani 0.4 2 d S T P A 2
H2 H 0.500110 0.629967 0.462555 0.047 Uiso 0.4 2 calc R U P A 2
C3 C 0.499849 0.676360 0.339680 0.069(11) Uani 0.4 2 d S T P A 2
H3 H 0.499653 0.624139 0.310080 0.083 Uiso 0.4 2 calc R U P A 2
C4 C 0.4108(16) 0.750000 0.4323(13) 0.036(4) Uani 0.6 2 d S T P A 1
H4 H 0.343537 0.749930 0.462659 0.043 Uiso 0.6 2 calc R U P A 1
C5 C 0.408999 0.750100 0.340920 0.058(7) Uani 0.6 2 d S T P A 1
H5 H 0.341255 0.750241 0.311173 0.070 Uiso 0.6 2 calc R U P A 1
C6 C 0.500000 0.750000 0.2968(14) 0.051(5) Uani 1 4 d S T P . .
C7 C 0.500000 0.750000 0.2002(17) 0.068(7) Uani 1 4 d S T P A .
C8 C 0.4178(17) 0.7068(19) 0.1540(13) 0.079(9) Uani 0.5 1 d . . P A -1
C9 C 0.5920(10) 0.750000 0.7842(10) 0.052(3) Uani 1 2 d S T P A .
H9 H 0.659299 0.750000 0.753790 0.062 Uiso 1 2 calc R U P . .
C10 C 0.5949(14) 0.750000 0.8710(10) 0.063(5) Uani 1 2 d S T P . .
H10 H 0.663571 0.750000 0.899436 0.076 Uiso 1 2 calc R U P A .
C11 C 0.500000 0.750000 0.9211(15) 0.062(7) Uani 1 4 d S T P A .
C12 C 0.500000 0.750000 1.0158(14) 0.063(7) Uani 1 4 d S T P . .
C13 C 0.5829(19) 0.7924(19) 1.0618(13) 0.078(9) Uani 0.5 1 d . . P A -1
O1 O 0.250000 0.500000 0.152(5) 0.16(2) Uiso 0.5 2 d DS . P B 1
C14 C 0.132(5) 0.514(3) 0.133(4) 0.063(12) Uiso 0.25 1 d . . P B 1
H14C H 0.124183 0.557843 0.088768 0.094 Uiso 0.25 1 calc R U P B 1
H14B H 0.094329 0.530960 0.185854 0.094 Uiso 0.25 1 calc R U P B 1
H14A H 0.099603 0.461687 0.110933 0.094 Uiso 0.25 1 calc R U P B 1
O2 O 0.000000 0.524140 0.196060 0.177(17) Uiso 0.5 2 d S . P C 2
H1 H 0.318(4) 0.482(7) 0.163(9) 0.00(3) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.1090(10) 7_646 ?
Au1 C1 1.973(8) . ?
Au1 C1 1.973(8) 6_665 ?
Fe1 N1 1.939(7) 12_655 ?
Fe1 N1 1.939(7) 11_575 ?
Fe1 N1 1.939(7) 2_665 ?
Fe1 N1 1.939(7) . ?
Fe1 N2 2.027(16) . ?
Fe1 N3 2.008(16) . ?
N1 C1 1.141(9) . ?
N2 C2 1.30(3) 2_665 ?
N2 C2 1.30(3) . ?
N2 C4 1.29(2) . ?
N2 C4 1.29(2) 2_665 ?
N3 C9 1.338(15) 2_665 ?
N3 C9 1.338(15) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C8 1.47(9) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C13 1.45(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.42(3) . ?
C3 H3 0.9500 . ?
C3 C6 1.348(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.308(12) . ?
C6 C7 1.49(3) . ?
C7 C8 1.41(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(2) . ?
C11 C12 1.46(3) . ?
C12 C13 1.41(3) . ?
O1 C14 1.50(6) . ?
O1 C14 1.50(6) 6 ?
O1 H1 0.901(10) 6 ?
O1 H1 0.901(10) . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H1 0.77(11) 6 ?

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 Au1 91.4(2) 6_665 7_646 ?
C1 Au1 Au1 91.4(2) . 7_646 ?
C1 Au1 C1 177.2(5) 6_665 . ?
N1 Fe1 N1 87.1(4) 2_665 11_575 ?
N1 Fe1 N1 179.0(4) 12_655 11_575 ?
N1 Fe1 N1 179.0(4) 2_665 . ?
N1 Fe1 N1 92.9(4) 11_575 . ?
N1 Fe1 N1 92.9(4) 2_665 12_655 ?
N1 Fe1 N1 87.1(4) 12_655 . ?
N1 Fe1 N2 89.5(2) . . ?
N1 Fe1 N2 89.5(2) 11_575 . ?
N1 Fe1 N2 89.5(2) 12_655 . ?
N1 Fe1 N2 89.5(2) 2_665 . ?
N1 Fe1 N3 90.5(2) 12_655 . ?
N1 Fe1 N3 90.5(2) 2_665 . ?
N1 Fe1 N3 90.5(2) . . ?
N1 Fe1 N3 90.5(2) 11_575 . ?
N3 Fe1 N2 180.0 . . ?
C1 N1 Fe1 172.3(6) . . ?
C2 N2 Fe1 122.3(17) . . ?
C2 N2 Fe1 122.3(17) 2_665 . ?
C4 N2 Fe1 121.8(11) 2_665 . ?
C4 N2 Fe1 121.8(11) . . ?
C4 N2 C2 73.7(10) . 2_665 ?
C4 N2 C2 73.7(10) 2_665 2_665 ?
C4 N2 C4 116(2) . 2_665 ?
C9 N3 Fe1 122.4(9) 2_665 . ?
C9 N3 Fe1 122.4(9) . . ?
C9 N3 C9 115.2(18) 2_665 . ?
H4A N4 H4B 120.0 . . ?
C8 N4 H4A 120.0 . . ?
C8 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
N1 C1 Au1 176.6(7) . . ?
N2 C2 H2 117.3 . . ?
N2 C2 C3 125(3) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 H3 121.9 . . ?
C6 C3 C2 116.2(16) . . ?
C6 C3 H3 121.9 . . ?
N2 C4 H4 118.7 . . ?
N2 C4 C5 122.7(17) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
C3 C6 C3 121.3(16) 2_665 . ?
C3 C6 C7 119.4(8) 2_665 . ?
C3 C6 C7 119.4(8) . . ?
C5 C6 C3 75.2(7) 2_665 2_665 ?
C5 C6 C3 75.2(7) . 2_665 ?
C5 C6 C5 117.4(16) . 2_665 ?
C5 C6 C7 121.3(8) . . ?
C5 C6 C7 121.3(8) 2_665 . ?
C8 C7 C6 120.3(13) . . ?
C7 C8 N4 124(3) . . ?
N3 C9 H9 118.0 . . ?
N3 C9 C10 123.9(15) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(17) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C10 113(2) . 2_665 ?
C10 C11 C12 123.5(11) . . ?
C10 C11 C12 123.5(11) 2_665 . ?
C13 C12 C11 120.1(12) . . ?
C12 C13 N5 129(4) . . ?
C14 O1 C14 157(7) 6 . ?
C14 O1 H1 24(9) 6 . ?
C14 O1 H1 170(8) 6 6 ?
C14 O1 H1 24(9) . 6 ?
C14 O1 H1 170(8) . . ?
H1 O1 H1 158(10) . 6 ?
O1 C14 H14C 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H1 29(7) . 6 ?
H14C C14 H14B 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14C C14 H1 115.3 . 6 ?
H14B C14 H14A 109.5 . . ?
H14B C14 H1 81.3 . 6 ?
H14A C14 H1 126.9 . 6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 179.908(6) . . . . ?
Fe1 N2 C4 C5 179.923(3) . . . . ?
Fe1 N3 C9 C10 180.000(4) . . . . ?
N2 C2 C3 C6 0.178(17) . . . . ?
N2 C4 C5 C6 0.161(6) . . . . ?
N3 C9 C10 C11 0.000(7) . . . . ?
C2 N2 C2 C3 -0.092(16) 2_665 . . . ?
C2 C3 C6 C3 -0.077(5) . . . 2_665 ?
C2 C3 C6 C7 179.922(6) . . . . ?
C4 N2 C4 C5 -0.077(6) 2_665 . . . ?
C4 C5 C6 C5 -0.075(3) . . . 2_665 ?
C4 C5 C6 C7 179.926(3) . . . . ?
C5 C6 C7 C8 145.6(12) 2_665 . . . ?
C5 C6 C7 C8 -34.4(12) . . . . ?
C6 C7 C8 N4 -13(5) . . . . ?
C9 N3 C9 C10 0.000(5) 2_665 . . . ?
C9 C10 C11 C10 0.000(6) . . . 2_665 ?
C9 C10 C11 C12 180.000(5) . . . . ?
C10 C11 C12 C13 33.6(13) . . . . ?
C10 C11 C12 C13 -146.4(13) 2_665 . . . ?
C11 C12 C13 N5 8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
