# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

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

data_preex5_auto
_database_code_depnum_ccdc_archive 'CCDC 2392390'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au C4 N4), C15 H17 N3 O3 Zn'
_chemical_formula_sum            'C23 H17 Au2 N11 O3 Zn'
_chemical_formula_weight         954.78
_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'
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'
Zn Zn -1.5491 0.6778 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   27.7951(10)
_cell_length_b                   19.2710(7)
_cell_length_c                   7.8649(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4212.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      66.5490
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    13.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12823
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.843
_diffrn_reflns_theta_max         66.843
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  19.00   1.00   20.00    --   42.89 -34.00  46.00   25
  2  ω     18.00  78.00   1.00   20.00    --   42.89  34.00-155.00   60
  3  ω     94.00 119.00   1.00   20.00    --   92.50  34.00-155.00   25
  4  ω     32.00  83.00   1.00   20.00    --   92.50 -34.00  46.00   51
  5  ω     35.00 117.00   1.00   20.00    --   42.89  37.00 -60.00   82
  6  ω    111.00 137.00   1.00   20.00    --   92.50  70.00 -23.44   26
  7  ω     79.00 122.00   1.00   20.00    --   92.50 -61.00   0.00   43
  8  ω     20.00  55.00   1.00   20.00    --   92.50 -45.00   0.00   35
  9  ω     26.00  56.00   1.00   20.00    --   92.50 -45.00  30.00   30
 10  ω     25.00  51.00   1.00   20.00    --   92.50 -61.00   0.00   26
 11  ω     59.00 116.00   1.00   20.00    --   92.50 -69.00-139.06   57
 12  ω     23.00  51.00   1.00   20.00    --   92.50 -45.00-120.00   28
 13  ω     90.00 118.00   1.00   20.00    --   92.50 -45.00-120.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131104000
_diffrn_orient_matrix_UB_12      -0.0749662000
_diffrn_orient_matrix_UB_13      -0.0497793000
_diffrn_orient_matrix_UB_21      -0.0513491000
_diffrn_orient_matrix_UB_22      0.0110957000
_diffrn_orient_matrix_UB_23      0.0683706000
_diffrn_orient_matrix_UB_31      -0.0161706000
_diffrn_orient_matrix_UB_32      0.0254582000
_diffrn_orient_matrix_UB_33      -0.1767378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2492
_reflns_number_total             3657
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.691
_refine_diff_density_min         -2.724
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.026
_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)+(0.1085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H1A \\sim Zn1-H1B
 with sigma of 0.02
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Rotating group:
 O2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C8(H8), C5(H5), C6(H6), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.26078(2) 0.12567(2) 0.49026(5) 0.0382(2) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.19341(9) 0.750000 0.0453(5) Uani 1 2 d DS T P . .
C3 C 0.1897(8) 0.1201(7) 0.4988(14) 0.063(5) Uani 1 1 d . . . . .
C1 C 0.3319(8) 0.1345(7) 0.4828(14) 0.061(5) Uani 1 1 d . . . . .
N3 N 0.1492(7) 0.1154(9) 0.5022(16) 0.104(7) Uani 1 1 d . . . . .
N1 N 0.3731(5) 0.1360(8) 0.4776(15) 0.080(5) Uani 1 1 d . . . . .
N6 N 0.500000 0.0836(5) 0.750000 0.036(3) Uani 1 2 d S T P . .
C9 C 0.5775(4) 0.0997(6) 0.6282(11) 0.047(3) Uani 1 1 d . . . . .
N5 N 0.5681(3) 0.1651(5) 0.6361(10) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.5388(4) 0.0522(5) 0.6900(12) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.6531(6) 0.1190(8) 0.5012(15) 0.075(5) Uani 1 1 d . . . . .
H7 H 0.681918 0.102879 0.455884 0.091 Uiso 1 1 calc R U . . .
C12 C 0.500000 -0.0538(7) 0.750000 0.047(4) Uani 1 2 d S T P . .
H12 H 0.500001 -0.102087 0.750003 0.057 Uiso 1 2 calc R U P . .
C8 C 0.6196(4) 0.0739(7) 0.5602(15) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.624946 0.026259 0.554917 0.070 Uiso 1 1 calc R U . . .
C5 C 0.6010(4) 0.2117(7) 0.5779(15) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.594186 0.258841 0.584846 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6437(6) 0.1906(8) 0.5095(15) 0.071(4) Uani 1 1 d . . . . .
H6 H 0.665975 0.222678 0.469458 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5390(5) -0.0201(6) 0.6899(14) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.565403 -0.044577 0.649220 0.078 Uiso 1 1 calc R U . . .
C2 C 0.2669(4) 0.0444(6) 0.6448(12) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.2706(6) -0.0008(5) 0.7379(14) 0.088(5) Uani 1 1 d . . . . .
C4 C 0.2560(4) 0.2035(6) 0.3294(13) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.2504(4) 0.2516(5) 0.2432(14) 0.089(5) Uani 1 1 d . . . . .
O1 O 0.5320(3) 0.1958(4) 0.9984(9) 0.059(2) Uani 1 1 d G . . . .
H1A H 0.541486 0.237274 0.982784 0.089 Uiso 1 1 d DG U . . .
H1B H 0.555327 0.170825 0.964674 0.089 Uiso 1 1 d DG U . . .
O2 O 0.500000 0.2951(5) 0.750000 0.074(4) Uani 1 2 d S T P . .
H2A H 0.525950 0.329325 0.791116 0.111 Uiso 0.5 1 d R U P . .
H2B H 0.474050 0.329325 0.708884 0.111 Uiso 0.5 1 d 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 C3 1.98(2) . ?
Au1 C1 1.99(2) . ?
Au1 C2 1.990(12) . ?
Au1 C4 1.967(11) . ?
Zn1 N6 2.116(10) . ?
Zn1 N5 2.165(8) 4_656 ?
Zn1 N5 2.165(8) . ?
Zn1 O1 2.147(8) . ?
Zn1 O1 2.147(8) 4_656 ?
Zn1 O2 1.960(10) . ?
C3 N3 1.13(3) . ?
C1 N1 1.15(3) . ?
N6 C10 1.324(11) . ?
N6 C10 1.324(11) 4_656 ?
C9 N5 1.288(14) . ?
C9 C10 1.492(14) . ?
C9 C8 1.381(15) . ?
N5 C5 1.359(14) . ?
C10 C11 1.393(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(19) . ?
C7 C6 1.404(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.349(14) 4_656 ?
C12 C11 1.349(14) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.367(19) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C2 N2 1.142(12) . ?
C4 N4 1.158(12) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O2 H2A 1.0296 . ?
O2 H2B 1.0296 . ?

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
C3 Au1 C1 178.2(5) . . ?
C3 Au1 C2 91.3(5) . . ?
C1 Au1 C2 90.0(5) . . ?
C4 Au1 C3 89.8(5) . . ?
C4 Au1 C1 89.0(5) . . ?
C4 Au1 C2 177.4(4) . . ?
N6 Zn1 N5 75.4(3) . 4_656 ?
N6 Zn1 N5 75.4(3) . . ?
N6 Zn1 O1 91.2(2) . . ?
N6 Zn1 O1 91.2(2) . 4_656 ?
N5 Zn1 N5 150.8(5) . 4_656 ?
O1 Zn1 N5 89.5(3) . 4_656 ?
O1 Zn1 N5 91.1(3) . . ?
O1 Zn1 N5 91.1(3) 4_656 4_656 ?
O1 Zn1 N5 89.5(3) 4_656 . ?
O1 Zn1 O1 177.5(4) 4_656 . ?
O2 Zn1 N6 180.0 . . ?
O2 Zn1 N5 104.6(3) . . ?
O2 Zn1 N5 104.6(3) . 4_656 ?
O2 Zn1 O1 88.8(2) . . ?
O2 Zn1 O1 88.8(2) . 4_656 ?
N3 C3 Au1 178.3(16) . . ?
N1 C1 Au1 176.5(15) . . ?
C10 N6 Zn1 117.2(6) . . ?
C10 N6 Zn1 117.2(6) 4_656 . ?
C10 N6 C10 125.7(11) . 4_656 ?
N5 C9 C10 116.1(9) . . ?
N5 C9 C8 122.8(11) . . ?
C8 C9 C10 121.1(10) . . ?
C9 N5 Zn1 116.2(7) . . ?
C9 N5 C5 119.7(9) . . ?
C5 N5 Zn1 124.0(7) . . ?
N6 C10 C9 115.0(8) . . ?
N6 C10 C11 117.3(10) . . ?
C11 C10 C9 127.6(10) . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 119.1(14) . . ?
C6 C7 H7 120.5 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 H12 118.8 4_656 . ?
C11 C12 C11 122.4(14) . 4_656 ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 118.9(12) . . ?
C7 C8 H8 120.5 . . ?
N5 C5 H5 119.3 . . ?
N5 C5 C6 121.3(12) . . ?
C6 C5 H5 119.3 . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.2(14) . . ?
C5 C6 H6 120.9 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(12) . . ?
C12 C11 H11 120.7 . . ?
N2 C2 Au1 177.7(10) . . ?
N4 C4 Au1 174.4(11) . . ?
Zn1 O1 H1A 91.0 . . ?
Zn1 O1 H1B 91.1 . . ?
H1A O1 H1B 104.6 . . ?
Zn1 O2 H2A 129.8 . . ?
Zn1 O2 H2B 129.8 . . ?
H2A O2 H2B 100.3 . . ?

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
Zn1 N6 C10 C9 -0.7(9) . . . . ?
Zn1 N6 C10 C11 180.0(7) . . . . ?
Zn1 N5 C5 C6 179.0(10) . . . . ?
N6 C10 C11 C12 0.1(15) . . . . ?
C9 N5 C5 C6 0.6(18) . . . . ?
C9 C10 C11 C12 -179.2(9) . . . . ?
N5 C9 C10 N6 -1.7(12) . . . . ?
N5 C9 C10 C11 177.6(11) . . . . ?
N5 C9 C8 C7 1.0(18) . . . . ?
N5 C5 C6 C7 0(2) . . . . ?
C10 N6 C10 C9 179.3(9) 4_656 . . . ?
C10 N6 C10 C11 0.0(7) 4_656 . . . ?
C10 C9 N5 Zn1 3.2(11) . . . . ?
C10 C9 N5 C5 -178.2(10) . . . . ?
C10 C9 C8 C7 178.1(11) . . . . ?
C8 C9 N5 Zn1 -179.5(9) . . . . ?
C8 C9 N5 C5 -0.9(16) . . . . ?
C8 C9 C10 N6 -179.1(9) . . . . ?
C8 C9 C10 C11 0.2(17) . . . . ?
C8 C7 C6 C5 0(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C11 C12 C11 C10 0.0(8) 4_656 . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 490 electrons were 
found in a volume of 1586Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3N1O1H7] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.224 792.6 244.6 '4 C3N1O1H7'
2 0.500 0.500 -0.578 792.6 244.6 '4 C3N1O1H7'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.266
####################################################################### 
# 
# 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_preex1_auto
_database_code_depnum_ccdc_archive 'CCDC 2392393'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au C4 N4), C26 H18 Ag2 N6'
_chemical_formula_sum            'C34 H18 Ag2 Au2 N14'
_chemical_formula_weight         1232.30
_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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4843(7)
_cell_length_b                   8.6630(9)
_cell_length_c                   20.9623(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.890(7)
_cell_angle_gamma                90
_cell_volume                     1696.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2406
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      66.0140
_cell_measurement_theta_min      4.2290
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    25.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9666
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.619
_diffrn_reflns_theta_max         67.619
_diffrn_reflns_theta_min         4.282
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  65.00   1.00   20.00    --   42.89 -57.00 150.00   94
  2  ω    -10.00  71.00   1.00   20.00    --   42.89 -57.00   0.00   81
  3  ω     17.00 110.00   1.00   20.00    --   42.89  57.00 -60.00   93
  4  ω     79.00 105.00   1.00   20.00    --   92.50 -70.00 -95.51   26
  5  ω     20.00  66.00   1.00   20.00    --   92.50 -69.00-100.58   46
  6  ω     98.00 164.00   1.00   20.00    --   92.50  45.00-120.00   66
  7  ω     81.00 117.00   1.00   20.00    --   92.50 -53.00  78.62   36
  8  ω     72.00  98.00   1.00   20.00    --   92.50 -70.00  43.87   26
  9  ω     45.00 122.00   1.00   20.00    --   92.50 -70.00-150.42   77
 10  ω     32.00  58.00   1.00   20.00    --   92.50 -69.00 135.74   26
 11  ω     75.00 117.00   1.00   20.00    --   92.50 -69.00 135.74   42
 12  ω     40.00 104.00   1.00   20.00    --   92.50  15.00 120.00   64
 13  ω    124.00 162.00   1.00   20.00    --   92.50  15.00 120.00   38
 14  ω    103.00 129.00   1.00   20.00    --   92.50  61.00 -60.00   26
 15  ω     81.00 107.00   1.00   20.00    --   92.50 -70.00  -5.06   26
 16  ω     72.00  98.00   1.00   20.00    --   92.50 -70.00 159.87   26
 17  ω     82.00 114.00   1.00   20.00    --   92.50  30.00-150.00   32
 18  ω    117.00 163.00   1.00   20.00    --   92.50  30.00-150.00   46
 19  ω     21.00  52.00   1.00   20.00    --   92.50 -70.00  -5.06   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1171373000
_diffrn_orient_matrix_UB_12      0.1039288000
_diffrn_orient_matrix_UB_13      0.0197261000
_diffrn_orient_matrix_UB_21      0.1007447000
_diffrn_orient_matrix_UB_22      0.0417798000
_diffrn_orient_matrix_UB_23      0.0633986000
_diffrn_orient_matrix_UB_31      0.0575420000
_diffrn_orient_matrix_UB_32      0.1382144000
_diffrn_orient_matrix_UB_33      -0.0339950000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2142
_reflns_number_total             2899
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.012
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C12(H12), C11(H11), C5(H5), C6(H6), C7(H7),
 C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.56630(5) 0.80952(6) 0.85778(2) 0.0381(2) Uani 1 1 d . . . . .
Ag1 Ag 0.41246(11) 0.59858(15) 1.03397(5) 0.0598(4) Uani 1 1 d . . . . .
N3 N 0.5168(14) 0.5480(15) 0.7535(5) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.6365(15) 1.0776(18) 0.9588(6) 0.072(4) Uani 1 1 d . . . . .
N7 N 0.6365(11) 0.6744(13) 1.0752(5) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.7527(17) 0.8489(19) 1.1560(7) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.752475 0.897263 1.195544 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6442(15) 0.746(2) 1.1313(7) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.572873 0.727161 1.155642 0.076 Uiso 1 1 calc R U . . .
N6 N 0.7461(10) 0.6037(11) 0.9892(4) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.8618(13) 0.7968(17) 1.0655(6) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.2824(15) 0.7128(18) 0.9060(8) 0.084(5) Uani 1 1 d . . . . .
C4 C 0.7463(15) 0.8629(17) 0.8297(5) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.7498(12) 0.6917(14) 1.0436(5) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.8553(12) 0.8972(15) 0.8120(6) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.3846(17) 0.7519(18) 0.8857(6) 0.052(4) Uani 1 1 d . . . . .
C14 C 0.8578(15) 0.8775(19) 1.1220(6) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.927446 0.950986 1.136425 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9719(14) 0.8071(16) 1.0279(7) 0.049(4) Uani 1 1 d . . . . .
H12 H 1.047349 0.875332 1.040288 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5317(14) 0.6410(17) 0.7910(6) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.6077(14) 0.979(2) 0.9232(6) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.9695(14) 0.7189(15) 0.9742(6) 0.043(3) Uani 1 1 d . . . . .
H11 H 1.041817 0.726023 0.949473 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8560(13) 0.6182(16) 0.9573(6) 0.041(3) Uani 1 1 d . . . . .
N5 N 0.7546(11) 0.3964(14) 0.8904(5) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.8523(13) 0.5119(16) 0.8991(6) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.7499(16) 0.3025(16) 0.8413(6) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.682257 0.223801 0.836250 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8405(16) 0.3148(18) 0.7968(7) 0.054(4) Uani 1 1 d . . . . .
H6 H 0.834614 0.245460 0.762567 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9391(16) 0.4313(19) 0.8041(7) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.999492 0.444875 0.773977 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9478(16) 0.528(2) 0.8567(7) 0.061(4) Uani 1 1 d . . . . .
H8 H 1.017882 0.604365 0.863634 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C4 1.955(15) . ?
Au1 C2 1.977(16) . ?
Au1 C3 2.010(14) . ?
Au1 C1 1.998(17) . ?
Ag1 Ag1 2.918(2) 3_667 ?
Ag1 N7 2.250(10) . ?
Ag1 N6 2.306(10) 3_667 ?
Ag1 N5 2.427(9) 3_667 ?
N3 C3 1.118(16) . ?
N1 C1 1.139(19) . ?
N7 C16 1.322(16) . ?
N7 C17 1.364(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C15 C14 1.34(2) . ?
C16 H16 0.9300 . ?
N6 C17 1.367(15) . ?
N6 C10 1.338(15) . ?
C13 C17 1.414(18) . ?
C13 C14 1.381(18) . ?
C13 C12 1.414(18) . ?
N2 C2 1.173(19) . ?
C4 N4 1.194(17) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.358(18) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(18) . ?
C10 C9 1.524(18) . ?
N5 C9 1.355(17) . ?
N5 C5 1.306(15) . ?
C9 C8 1.381(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 C2 179.0(6) . . ?
C4 Au1 C3 90.5(5) . . ?
C4 Au1 C1 87.4(5) . . ?
C2 Au1 C3 88.7(5) . . ?
C2 Au1 C1 93.5(5) . . ?
C1 Au1 C3 177.9(5) . . ?
N7 Ag1 Ag1 77.2(3) . 3_667 ?
N7 Ag1 N6 147.3(4) . 3_667 ?
N7 Ag1 N5 115.1(4) . 3_667 ?
N6 Ag1 Ag1 81.8(2) 3_667 3_667 ?
N6 Ag1 N5 71.1(4) 3_667 3_667 ?
N5 Ag1 Ag1 145.0(3) 3_667 3_667 ?
C16 N7 Ag1 112.5(9) . . ?
C16 N7 C17 116.9(11) . . ?
C17 N7 Ag1 128.1(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(14) . . ?
N7 C16 C15 123.8(14) . . ?
N7 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C17 N6 Ag1 121.5(7) . 3_667 ?
C10 N6 Ag1 120.1(9) . 3_667 ?
C10 N6 C17 117.0(10) . . ?
C17 C13 C12 116.4(11) . . ?
C14 C13 C17 118.3(12) . . ?
C14 C13 C12 125.2(13) . . ?
N4 C4 Au1 179.1(14) . . ?
N7 C17 N6 115.7(10) . . ?
N7 C17 C13 121.6(11) . . ?
N6 C17 C13 122.7(11) . . ?
N2 C2 Au1 175.3(14) . . ?
C15 C14 C13 119.6(14) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.1(13) . . ?
C11 C12 H12 119.4 . . ?
N3 C3 Au1 177.8(13) . . ?
N1 C1 Au1 176.6(13) . . ?
C12 C11 H11 121.0 . . ?
C12 C11 C10 117.9(12) . . ?
C10 C11 H11 121.0 . . ?
N6 C10 C11 124.8(12) . . ?
N6 C10 C9 115.5(11) . . ?
C11 C10 C9 119.7(11) . . ?
C9 N5 Ag1 114.0(8) . 3_667 ?
C5 N5 Ag1 126.0(9) . 3_667 ?
C5 N5 C9 119.7(11) . . ?
N5 C9 C10 118.3(10) . . ?
N5 C9 C8 119.9(13) . . ?
C8 C9 C10 121.8(13) . . ?
N5 C5 H5 118.5 . . ?
N5 C5 C6 123.0(14) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.4(13) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(13) . . ?
C8 C7 H7 120.5 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(15) . . ?
C7 C8 H8 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
Ag1 N7 C16 C15 -156.9(14) . . . . ?
Ag1 N7 C17 N6 -26.0(16) . . . . ?
Ag1 N7 C17 C13 152.8(10) . . . . ?
Ag1 N6 C17 N7 -13.3(14) 3_667 . . . ?
Ag1 N6 C17 C13 167.9(9) 3_667 . . . ?
Ag1 N6 C10 C11 -169.0(10) 3_667 . . . ?
Ag1 N6 C10 C9 10.0(14) 3_667 . . . ?
Ag1 N5 C9 C10 6.0(14) 3_667 . . . ?
Ag1 N5 C9 C8 -175.9(10) 3_667 . . . ?
Ag1 N5 C5 C6 173.9(10) 3_667 . . . ?
C16 N7 C17 N6 173.4(13) . . . . ?
C16 N7 C17 C13 -8(2) . . . . ?
C16 C15 C14 C13 -4(2) . . . . ?
N6 C10 C9 N5 -10.6(17) . . . . ?
N6 C10 C9 C8 171.2(12) . . . . ?
C13 C12 C11 C10 -0.2(19) . . . . ?
C17 N7 C16 C15 7(2) . . . . ?
C17 N6 C10 C11 -2.3(18) . . . . ?
C17 N6 C10 C9 176.8(10) . . . . ?
C17 C13 C14 C15 3(2) . . . . ?
C17 C13 C12 C11 -0.5(19) . . . . ?
C14 C15 C16 N7 -1(3) . . . . ?
C14 C13 C17 N7 3(2) . . . . ?
C14 C13 C17 N6 -178.2(12) . . . . ?
C14 C13 C12 C11 177.5(14) . . . . ?
C12 C13 C17 N7 -178.7(12) . . . . ?
C12 C13 C17 N6 0.0(19) . . . . ?
C12 C13 C14 C15 -174.9(14) . . . . ?
C12 C11 C10 N6 2(2) . . . . ?
C12 C11 C10 C9 -177.3(12) . . . . ?
C11 C10 C9 N5 168.5(12) . . . . ?
C11 C10 C9 C8 -9.7(19) . . . . ?
C10 N6 C17 N7 -179.9(11) . . . . ?
C10 N6 C17 C13 1.3(17) . . . . ?
C10 C9 C8 C7 -178.9(13) . . . . ?
N5 C9 C8 C7 3(2) . . . . ?
N5 C5 C6 C7 0(2) . . . . ?
C9 N5 C5 C6 0(2) . . . . ?
C5 N5 C9 C10 -179.3(12) . . . . ?
C5 N5 C9 C8 -1.1(19) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C9 -4(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 2.719
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_exp_548_auto
_database_code_depnum_ccdc_archive 'CCDC 2392391'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-02
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au C4 N4), C36 H24 N6 Zn'
_chemical_formula_sum            'C44 H24 Au2 N14 Zn'
_chemical_formula_weight         1208.07
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2779(5)
_cell_length_b                   11.4229(4)
_cell_length_c                   16.8703(7)
_cell_angle_alpha                77.701(3)
_cell_angle_beta                 79.358(4)
_cell_angle_gamma                83.815(3)
_cell_volume                     2081.65(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.4640
_cell_measurement_theta_min      3.9520
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    14.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.775
_diffrn_reflns_theta_max         66.775
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00 116.00   1.00   10.00    --   42.89  57.00  90.00  101
  2  ω    -24.00  59.00   1.00   10.00    --   42.89 -57.00 -60.00   83
  3  ω    -21.00  53.00   1.00   10.00    --   42.89 -37.00 150.00   74
  4  ω     47.00  73.00   1.00   10.00    --   92.50 -45.00-150.00   26
  5  ω     54.00 123.00   1.00   10.00    --   92.50 -70.00 -57.59   69
  6  ω    136.00 168.00   1.00   10.00    --   92.50  30.00  30.00   32
  7  ω     63.00 116.00   1.00   10.00    --   92.50 -70.00  -8.92   53
  8  ω     28.00  54.00   1.00   10.00    --   92.50 -70.00  -8.92   26
  9  ω     21.00  71.00   1.00   10.00    --   92.50 -61.00   0.00   50
 10  ω     65.00 168.00   1.00   10.00    --   92.50  30.00 -30.00  103
 11  ω     33.00  64.00   1.00   10.00    --   92.50 -70.00 151.63   31
 12  ω     66.00  92.00   1.00   10.00    --   92.50 -70.00 151.63   26
 13  ω     73.00 110.00   1.00   10.00    --   92.50 -45.00 120.00   37
 14  ω     57.00  93.00   1.00   10.00    --   92.50 -70.00 -86.72   36
 15  ω     93.00 118.00   1.00   10.00    --   92.50 -45.00   0.00   25
 16  ω     23.00  49.00   1.00   10.00    --   92.50 -61.00 -30.00   26
 17  ω     13.00  65.00   1.00   10.00    --   92.50 -15.00 -30.00   52
 18  ω     98.00 145.00   1.00   10.00    --   92.50 -15.00 -30.00   47
 19  ω     43.00  75.00   1.00   10.00    --   92.50 -45.00   0.00   32
 20  ω     91.00 121.00   1.00   10.00    --   92.50 -61.00   0.00   30
 21  ω     19.00 122.00   1.00   10.00    --   92.50 -70.00 174.60  103
 22  ω     47.00  98.00   1.00   10.00    --   92.50 -70.00-135.99   51
 23  ω     20.00  45.00   1.00   10.00    --   92.50 -70.00  80.81   25
 24  ω     80.00 106.00   1.00   10.00    --   92.50 -70.00  80.81   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1329472000
_diffrn_orient_matrix_UB_12      -0.0319261000
_diffrn_orient_matrix_UB_13      0.0216688000
_diffrn_orient_matrix_UB_21      0.0178594000
_diffrn_orient_matrix_UB_22      -0.0605765000
_diffrn_orient_matrix_UB_23      -0.0750899000
_diffrn_orient_matrix_UB_31      0.0377210000
_diffrn_orient_matrix_UB_32      -0.1202564000
_diffrn_orient_matrix_UB_33      0.0536316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5795
_reflns_number_total             6837
_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 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C30(H30), C9(H9), C18(H18), C35(H35), C10(H10), C28(H28),
 C42(H42), C13(H13), C22(H22), C16(H16), C14(H14), C17(H17), C33(H33), C29(H29),
  C34(H34), C40(H40), C41(H41), C37(H37), C38(H38), C23(H23), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.18499(2) 0.45540(2) 0.06166(2) 0.04398(9) Uani 1 1 d . . . . .
Au2 Au 0.54062(2) 0.28745(2) 0.50124(2) 0.04575(9) Uani 1 1 d . . . . .
Zn1 Zn -0.00550(6) 0.86689(5) 0.25709(4) 0.03422(16) Uani 1 1 d . . . . .
N9 N 0.1315(4) 0.7189(3) 0.2390(3) 0.0354(9) Uani 1 1 d . . . . .
N11 N 0.1048(4) 0.9636(4) 0.3127(3) 0.0371(9) Uani 1 1 d . . . . .
N10 N 0.0936(4) 0.9291(4) 0.1349(2) 0.0373(10) Uani 1 1 d . . . . .
N13 N -0.1476(4) 1.0089(4) 0.2429(2) 0.0382(10) Uani 1 1 d . . . . .
N14 N -0.1479(4) 0.7773(4) 0.2303(3) 0.0366(9) Uani 1 1 d . . . . .
C19 C 0.1944(5) 0.8572(4) 0.1139(3) 0.0354(11) Uani 1 1 d . . . . .
N12 N -0.0459(4) 0.7896(4) 0.3883(2) 0.0369(10) Uani 1 1 d . . . . .
C32 C 0.1034(4) 0.9198(4) 0.3939(3) 0.0364(11) Uani 1 1 d . . . . .
C31 C 0.0270(4) 0.8242(4) 0.4331(3) 0.0340(11) Uani 1 1 d . . . . .
C20 C 0.2122(5) 0.7445(4) 0.1700(3) 0.0354(11) Uani 1 1 d . . . . .
C15 C 0.2783(5) 0.8892(5) 0.0426(3) 0.0459(13) Uani 1 1 d . . . . .
C21 C 0.1760(5) 1.0521(5) 0.2760(3) 0.0454(13) Uani 1 1 d . . . . .
H21 H 0.179282 1.081433 0.219851 0.054 Uiso 1 1 calc R U . . .
C44 C -0.2501(4) 0.9728(5) 0.2287(3) 0.0358(11) Uani 1 1 d . . . . .
C36 C -0.3544(5) 1.0511(5) 0.2176(3) 0.0462(14) Uani 1 1 d . . . . .
C11 C 0.3275(5) 0.5561(5) 0.2034(4) 0.0456(13) Uani 1 1 d . . . . .
H11 H 0.392615 0.501409 0.192278 0.055 Uiso 1 1 calc R U . . .
C43 C -0.2523(4) 0.8499(4) 0.2238(3) 0.0350(11) Uani 1 1 d . . . . .
C12 C 0.3144(4) 0.6666(4) 0.1486(3) 0.0380(12) Uani 1 1 d . . . . .
N1 N 0.3716(6) 0.5399(5) -0.0975(4) 0.0680(15) Uani 1 1 d . . . . .
N5 N 0.4302(5) 0.3079(5) 0.3410(4) 0.0690(15) Uani 1 1 d . . . . .
C30 C -0.1200(5) 0.7046(5) 0.4242(3) 0.0481(14) Uani 1 1 d . . . . .
H30 H -0.171349 0.682126 0.393667 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0283(5) 0.7731(5) 0.5162(3) 0.0447(13) Uani 1 1 d . . . . .
C9 C 0.1470(5) 0.6144(5) 0.2892(4) 0.0441(13) Uani 1 1 d . . . . .
H9 H 0.091265 0.596069 0.337349 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0750(5) 1.0321(5) 0.0829(3) 0.0465(13) Uani 1 1 d . . . . .
H18 H 0.005971 1.081362 0.095599 0.056 Uiso 1 1 calc R U . . .
C35 C -0.3455(6) 1.1719(6) 0.2208(4) 0.0615(17) Uani 1 1 d . . . . .
H35 H -0.411336 1.227203 0.213563 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2440(5) 0.5299(5) 0.2730(4) 0.0513(15) Uani 1 1 d . . . . .
H10 H 0.250997 0.456854 0.309348 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0492(6) 0.6800(6) 0.5520(4) 0.0616(18) Uani 1 1 d . . . . .
H28 H -0.049377 0.641165 0.606433 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3039(6) 0.5091(5) -0.0402(4) 0.0553(16) Uani 1 1 d . . . . .
C39 C -0.3573(5) 0.8053(5) 0.2113(3) 0.0469(14) Uani 1 1 d . . . . .
C42 C -0.1491(5) 0.6640(5) 0.2246(4) 0.0485(14) Uani 1 1 d . . . . .
H42 H -0.078377 0.614646 0.228222 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3961(5) 0.7019(6) 0.0745(4) 0.0537(15) Uani 1 1 d . . . . .
H13 H 0.462085 0.649711 0.060447 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0681(6) 0.4021(5) 0.1657(4) 0.0557(15) Uani 1 1 d . . . . .
C6 C 0.4389(6) 0.1499(6) 0.5540(4) 0.0581(16) Uani 1 1 d . . . . .
N7 N 0.6547(6) 0.2583(6) 0.6603(4) 0.0775(17) Uani 1 1 d . . . . .
C22 C 0.2462(5) 1.1024(5) 0.3186(4) 0.0523(15) Uani 1 1 d . . . . .
H22 H 0.291358 1.167128 0.291670 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2558(6) 0.9991(6) -0.0088(4) 0.0590(17) Uani 1 1 d . . . . .
H16 H 0.310382 1.024583 -0.056374 0.071 Uiso 1 1 calc R U . . .
N6 N 0.3820(7) 0.0725(6) 0.5811(4) 0.089(2) Uani 1 1 d . . . . .
C14 C 0.3810(6) 0.8083(6) 0.0241(4) 0.0581(16) Uani 1 1 d . . . . .
H14 H 0.437610 0.829748 -0.023101 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4697(6) 0.3024(5) 0.3977(4) 0.0535(15) Uani 1 1 d . . . . .
C17 C 0.1539(6) 1.0689(6) 0.0110(4) 0.0595(17) Uani 1 1 d . . . . .
H17 H 0.137259 1.141277 -0.023878 0.071 Uiso 1 1 calc R U . . .
C33 C -0.1426(6) 1.1236(5) 0.2457(4) 0.0507(14) Uani 1 1 d . . . . .
H33 H -0.071912 1.149051 0.255354 0.061 Uiso 1 1 calc R U . . .
N3 N 0.0053(6) 0.3714(5) 0.2257(4) 0.0753(17) Uani 1 1 d . . . . .
C29 C -0.1240(6) 0.6472(6) 0.5067(4) 0.0604(17) Uani 1 1 d . . . . .
H29 H -0.176843 0.587358 0.530282 0.072 Uiso 1 1 calc R U . . .
N2 N 0.3495(6) 0.2222(6) 0.1084(4) 0.091(2) Uani 1 1 d . . . . .
C34 C -0.2429(7) 1.2082(6) 0.2343(4) 0.0645(18) Uani 1 1 d . . . . .
H34 H -0.237512 1.288256 0.236086 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6129(6) 0.2693(6) 0.6031(4) 0.0574(16) Uani 1 1 d . . . . .
C40 C -0.3547(6) 0.6849(6) 0.2071(4) 0.0629(18) Uani 1 1 d . . . . .
H40 H -0.423497 0.652574 0.200212 0.075 Uiso 1 1 calc R U . . .
C41 C -0.2500(6) 0.6149(6) 0.2134(4) 0.0625(17) Uani 1 1 d . . . . .
H41 H -0.246404 0.534312 0.210222 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0768(6) 0.6026(6) 0.0329(4) 0.0626(17) Uani 1 1 d . . . . .
N8 N 0.6891(8) 0.5108(7) 0.4229(5) 0.112(3) Uani 1 1 d . . . . .
C2 C 0.2908(6) 0.3068(6) 0.0908(4) 0.0587(16) Uani 1 1 d . . . . .
C8 C 0.6380(7) 0.4281(7) 0.4508(4) 0.072(2) Uani 1 1 d . . . . .
C37 C -0.4597(5) 1.0034(7) 0.2052(4) 0.0596(17) Uani 1 1 d . . . . .
H37 H -0.528745 1.054417 0.198516 0.072 Uiso 1 1 calc R U . . .
C38 C -0.4619(5) 0.8883(6) 0.2028(4) 0.0580(16) Uani 1 1 d . . . . .
H38 H -0.532919 0.860515 0.195449 0.070 Uiso 1 1 calc R U . . .
N4 N 0.0176(7) 0.6867(6) 0.0145(5) 0.108(3) Uani 1 1 d . . . . .
C24 C 0.1756(5) 0.9628(5) 0.4397(3) 0.0431(13) Uani 1 1 d . . . . .
C23 C 0.2477(5) 1.0564(5) 0.3989(4) 0.0506(14) Uani 1 1 d . . . . .
H23 H 0.296749 1.086971 0.427137 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1737(6) 0.9067(5) 0.5248(4) 0.0538(15) Uani 1 1 d . . . . .
H25 H 0.221236 0.934322 0.555578 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1049(6) 0.8155(5) 0.5602(4) 0.0555(15) Uani 1 1 d . . . . .
H26 H 0.107223 0.779117 0.614796 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.001(7) . ?
Au1 C3 2.013(7) . ?
Au1 C4 1.995(7) . ?
Au1 C2 1.993(7) . ?
Au2 C6 1.998(7) . ?
Au2 C5 2.019(7) . ?
Au2 C7 1.998(7) . ?
Au2 C8 1.991(7) . ?
Zn1 N9 2.195(4) . ?
Zn1 N11 2.195(4) . ?
Zn1 N10 2.168(4) . ?
Zn1 N13 2.162(4) . ?
Zn1 N14 2.156(4) . ?
Zn1 N12 2.183(4) . ?
N9 C20 1.339(6) . ?
N9 C9 1.323(6) . ?
N11 C32 1.352(6) . ?
N11 C21 1.333(6) . ?
N10 C19 1.367(6) . ?
N10 C18 1.330(7) . ?
N13 C44 1.346(6) . ?
N13 C33 1.328(7) . ?
N14 C43 1.373(6) . ?
N14 C42 1.321(7) . ?
C19 C20 1.445(7) . ?
C19 C15 1.394(8) . ?
N12 C31 1.354(6) . ?
N12 C30 1.321(6) . ?
C32 C31 1.434(7) . ?
C32 C24 1.407(7) . ?
C31 C27 1.401(7) . ?
C20 C12 1.418(7) . ?
C15 C16 1.393(8) . ?
C15 C14 1.433(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(8) . ?
C44 C36 1.416(7) . ?
C44 C43 1.427(7) . ?
C36 C35 1.408(9) . ?
C36 C37 1.425(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(8) . ?
C11 C10 1.362(8) . ?
C43 C39 1.405(7) . ?
C12 C13 1.419(8) . ?
N1 C1 1.132(8) . ?
N5 C5 1.116(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.401(8) . ?
C27 C28 1.411(8) . ?
C27 C26 1.419(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.343(9) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.366(9) . ?
C39 C40 1.389(9) . ?
C39 C38 1.441(8) . ?
C42 H42 0.9300 . ?
C42 C41 1.380(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(9) . ?
C3 N3 1.134(8) . ?
C6 N6 1.115(8) . ?
N7 C7 1.127(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.349(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(9) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.420(9) . ?
C29 H29 0.9300 . ?
N2 C2 1.128(8) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.361(9) . ?
C41 H41 0.9300 . ?
C4 N4 1.130(8) . ?
N8 C8 1.129(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.327(9) . ?
C38 H38 0.9300 . ?
C24 C23 1.394(7) . ?
C24 C25 1.439(8) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.335(8) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C3 178.6(3) . . ?
C4 Au1 C1 90.3(3) . . ?
C4 Au1 C3 90.2(3) . . ?
C2 Au1 C1 90.3(2) . . ?
C2 Au1 C3 89.2(2) . . ?
C2 Au1 C4 179.1(3) . . ?
C6 Au2 C5 89.1(2) . . ?
C7 Au2 C6 90.5(2) . . ?
C7 Au2 C5 178.7(3) . . ?
C8 Au2 C6 178.1(3) . . ?
C8 Au2 C5 91.4(3) . . ?
C8 Au2 C7 89.1(3) . . ?
N11 Zn1 N9 95.78(15) . . ?
N10 Zn1 N9 76.49(15) . . ?
N10 Zn1 N11 91.87(15) . . ?
N10 Zn1 N12 161.46(16) . . ?
N13 Zn1 N9 164.84(16) . . ?
N13 Zn1 N11 95.60(16) . . ?
N13 Zn1 N10 93.16(15) . . ?
N13 Zn1 N12 102.03(16) . . ?
N14 Zn1 N9 93.65(15) . . ?
N14 Zn1 N11 165.10(16) . . ?
N14 Zn1 N10 101.55(16) . . ?
N14 Zn1 N13 77.39(16) . . ?
N14 Zn1 N12 92.18(15) . . ?
N12 Zn1 N9 90.39(16) . . ?
N12 Zn1 N11 76.27(15) . . ?
C20 N9 Zn1 113.4(3) . . ?
C9 N9 Zn1 128.4(4) . . ?
C9 N9 C20 118.1(4) . . ?
C32 N11 Zn1 113.4(3) . . ?
C21 N11 Zn1 128.4(4) . . ?
C21 N11 C32 118.0(4) . . ?
C19 N10 Zn1 114.0(3) . . ?
C18 N10 Zn1 128.2(4) . . ?
C18 N10 C19 117.4(4) . . ?
C44 N13 Zn1 113.7(3) . . ?
C33 N13 Zn1 127.3(4) . . ?
C33 N13 C44 118.9(5) . . ?
C43 N14 Zn1 112.9(3) . . ?
C42 N14 Zn1 129.0(4) . . ?
C42 N14 C43 117.9(4) . . ?
N10 C19 C20 116.9(4) . . ?
N10 C19 C15 122.7(5) . . ?
C15 C19 C20 120.4(5) . . ?
C31 N12 Zn1 113.3(3) . . ?
C30 N12 Zn1 127.1(4) . . ?
C30 N12 C31 118.9(4) . . ?
N11 C32 C31 117.8(4) . . ?
N11 C32 C24 122.4(4) . . ?
C24 C32 C31 119.8(4) . . ?
N12 C31 C32 118.1(4) . . ?
N12 C31 C27 122.8(4) . . ?
C27 C31 C32 119.0(5) . . ?
N9 C20 C19 118.4(5) . . ?
N9 C20 C12 123.5(4) . . ?
C12 C20 C19 118.0(5) . . ?
C19 C15 C14 119.5(5) . . ?
C16 C15 C19 117.5(5) . . ?
C16 C15 C14 123.0(5) . . ?
N11 C21 H21 118.7 . . ?
N11 C21 C22 122.5(5) . . ?
C22 C21 H21 118.7 . . ?
N13 C44 C36 123.1(5) . . ?
N13 C44 C43 118.0(4) . . ?
C36 C44 C43 118.9(5) . . ?
C44 C36 C37 118.8(5) . . ?
C35 C36 C44 116.2(6) . . ?
C35 C36 C37 125.0(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
N14 C43 C44 117.8(4) . . ?
N14 C43 C39 121.1(5) . . ?
C39 C43 C44 121.1(5) . . ?
C20 C12 C13 119.6(5) . . ?
C11 C12 C20 116.7(5) . . ?
C11 C12 C13 123.7(5) . . ?
N12 C30 H30 118.9 . . ?
N12 C30 C29 122.3(5) . . ?
C29 C30 H30 118.9 . . ?
C31 C27 C28 116.8(5) . . ?
C31 C27 C26 120.0(5) . . ?
C28 C27 C26 123.2(5) . . ?
N9 C9 H9 118.6 . . ?
N9 C9 C10 122.9(5) . . ?
C10 C9 H9 118.6 . . ?
N10 C18 H18 118.6 . . ?
N10 C18 C17 122.8(5) . . ?
C17 C18 H18 118.6 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.7(6) . . ?
C34 C35 H35 119.6 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.1 . . ?
N1 C1 Au1 179.6(7) . . ?
C43 C39 C38 117.6(5) . . ?
C40 C39 C43 118.8(5) . . ?
C40 C39 C38 123.6(6) . . ?
N14 C42 H42 118.3 . . ?
N14 C42 C41 123.4(6) . . ?
C41 C42 H42 118.3 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
N3 C3 Au1 177.8(6) . . ?
N6 C6 Au2 177.9(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
N5 C5 Au2 178.4(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
N13 C33 H33 119.3 . . ?
N13 C33 C34 121.5(6) . . ?
C34 C33 H33 119.3 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
N7 C7 Au2 179.3(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40 120.5 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
N4 C4 Au1 178.0(8) . . ?
N2 C2 Au1 178.9(6) . . ?
N8 C8 Au2 177.1(9) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.1 . . ?
C39 C38 H38 119.1 . . ?
C37 C38 C39 121.7(6) . . ?
C37 C38 H38 119.1 . . ?
C32 C24 C25 118.8(5) . . ?
C23 C24 C32 117.6(5) . . ?
C23 C24 C25 123.6(5) . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?

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
Zn1 N9 C20 C19 -5.3(5) . . . . ?
Zn1 N9 C20 C12 174.8(4) . . . . ?
Zn1 N9 C9 C10 -175.4(4) . . . . ?
Zn1 N11 C32 C31 -3.7(6) . . . . ?
Zn1 N11 C32 C24 174.9(4) . . . . ?
Zn1 N11 C21 C22 -177.0(4) . . . . ?
Zn1 N10 C19 C20 7.7(5) . . . . ?
Zn1 N10 C19 C15 -171.8(4) . . . . ?
Zn1 N10 C18 C17 171.2(5) . . . . ?
Zn1 N13 C44 C36 180.0(4) . . . . ?
Zn1 N13 C44 C43 -0.8(5) . . . . ?
Zn1 N13 C33 C34 179.2(4) . . . . ?
Zn1 N14 C43 C44 4.9(5) . . . . ?
Zn1 N14 C43 C39 -176.3(4) . . . . ?
Zn1 N14 C42 C41 174.6(5) . . . . ?
Zn1 N12 C31 C32 10.8(6) . . . . ?
Zn1 N12 C31 C27 -171.0(4) . . . . ?
Zn1 N12 C30 C29 168.8(5) . . . . ?
N9 C20 C12 C11 1.4(7) . . . . ?
N9 C20 C12 C13 -179.2(5) . . . . ?
N9 C9 C10 C11 1.0(9) . . . . ?
N11 C32 C31 N12 -4.9(7) . . . . ?
N11 C32 C31 C27 176.8(5) . . . . ?
N11 C32 C24 C23 1.9(8) . . . . ?
N11 C32 C24 C25 -176.5(5) . . . . ?
N11 C21 C22 C23 3.7(9) . . . . ?
N10 C19 C20 N9 -1.5(7) . . . . ?
N10 C19 C20 C12 178.3(4) . . . . ?
N10 C19 C15 C16 -0.5(8) . . . . ?
N10 C19 C15 C14 -179.1(5) . . . . ?
N10 C18 C17 C16 -0.5(10) . . . . ?
N13 C44 C36 C35 1.0(8) . . . . ?
N13 C44 C36 C37 -178.3(5) . . . . ?
N13 C44 C43 N14 -2.8(7) . . . . ?
N13 C44 C43 C39 178.3(5) . . . . ?
N13 C33 C34 C35 0.4(10) . . . . ?
N14 C43 C39 C40 1.3(8) . . . . ?
N14 C43 C39 C38 -178.2(5) . . . . ?
N14 C42 C41 C40 0.5(10) . . . . ?
C19 N10 C18 C17 -1.4(8) . . . . ?
C19 C20 C12 C11 -178.4(4) . . . . ?
C19 C20 C12 C13 1.0(7) . . . . ?
C19 C15 C16 C17 -1.4(9) . . . . ?
C19 C15 C14 C13 0.7(9) . . . . ?
N12 C31 C27 C28 1.3(8) . . . . ?
N12 C31 C27 C26 -178.5(5) . . . . ?
N12 C30 C29 C28 0.3(10) . . . . ?
C32 N11 C21 C22 -1.6(8) . . . . ?
C32 C31 C27 C28 179.5(5) . . . . ?
C32 C31 C27 C26 -0.3(8) . . . . ?
C32 C24 C23 C22 0.2(9) . . . . ?
C32 C24 C25 C26 -0.1(9) . . . . ?
C31 N12 C30 C29 -1.4(9) . . . . ?
C31 C32 C24 C23 -179.6(5) . . . . ?
C31 C32 C24 C25 2.0(8) . . . . ?
C31 C27 C28 C29 -2.4(9) . . . . ?
C31 C27 C26 C25 2.2(9) . . . . ?
C20 N9 C9 C10 0.0(8) . . . . ?
C20 C19 C15 C16 -179.9(5) . . . . ?
C20 C19 C15 C14 1.4(8) . . . . ?
C20 C12 C13 C14 1.1(9) . . . . ?
C15 C19 C20 N9 177.9(5) . . . . ?
C15 C19 C20 C12 -2.2(7) . . . . ?
C15 C16 C17 C18 1.8(10) . . . . ?
C21 N11 C32 C31 -179.7(5) . . . . ?
C21 N11 C32 C24 -1.1(8) . . . . ?
C21 C22 C23 C24 -2.8(9) . . . . ?
C44 N13 C33 C34 0.2(8) . . . . ?
C44 C36 C35 C34 -0.4(9) . . . . ?
C44 C36 C37 C38 -0.8(9) . . . . ?
C44 C43 C39 C40 -179.9(5) . . . . ?
C44 C43 C39 C38 0.6(8) . . . . ?
C36 C44 C43 N14 176.5(4) . . . . ?
C36 C44 C43 C39 -2.4(7) . . . . ?
C36 C35 C34 C33 -0.3(10) . . . . ?
C36 C37 C38 C39 -1.1(10) . . . . ?
C11 C12 C13 C14 -179.5(6) . . . . ?
C43 N14 C42 C41 -0.8(9) . . . . ?
C43 C44 C36 C35 -178.3(5) . . . . ?
C43 C44 C36 C37 2.5(7) . . . . ?
C43 C39 C40 C41 -1.6(9) . . . . ?
C43 C39 C38 C37 1.2(9) . . . . ?
C12 C11 C10 C9 -0.8(8) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C30 N12 C31 C32 -177.6(5) . . . . ?
C30 N12 C31 C27 0.6(8) . . . . ?
C27 C28 C29 C30 1.7(10) . . . . ?
C9 N9 C20 C19 178.6(4) . . . . ?
C9 N9 C20 C12 -1.2(7) . . . . ?
C18 N10 C19 C20 -178.7(4) . . . . ?
C18 N10 C19 C15 1.8(7) . . . . ?
C35 C36 C37 C38 -180.0(6) . . . . ?
C10 C11 C12 C20 -0.3(7) . . . . ?
C10 C11 C12 C13 -179.7(5) . . . . ?
C28 C27 C26 C25 -177.6(7) . . . . ?
C39 C40 C41 C42 0.7(10) . . . . ?
C42 N14 C43 C44 -179.0(5) . . . . ?
C42 N14 C43 C39 -0.2(7) . . . . ?
C16 C15 C14 C13 -177.8(6) . . . . ?
C14 C15 C16 C17 177.2(6) . . . . ?
C33 N13 C44 C36 -0.9(7) . . . . ?
C33 N13 C44 C43 178.4(5) . . . . ?
C40 C39 C38 C37 -178.4(6) . . . . ?
C37 C36 C35 C34 178.8(6) . . . . ?
C38 C39 C40 C41 178.0(6) . . . . ?
C24 C32 C31 N12 176.5(5) . . . . ?
C24 C32 C31 C27 -1.8(7) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C23 C24 C25 C26 -178.4(6) . . . . ?
C25 C24 C23 C22 178.5(6) . . . . ?
C26 C27 C28 C29 177.4(7) . . . . ?

_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_preex1_auto_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2392392'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2024-10-19 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Au C4 N4), C30 H24 N6 Zn'
_chemical_formula_sum            'C38 H24 Au2 N14 Zn'
_chemical_formula_weight         1136.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9756(3)
_cell_length_b                   11.2053(2)
_cell_length_c                   41.1536(9)
_cell_angle_alpha                84.0567(17)
_cell_angle_beta                 88.165(2)
_cell_angle_gamma                80.659(2)
_cell_volume                     4061.69(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17926
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.5650
_cell_measurement_theta_min      3.9940
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    14.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            58197
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.993
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 115.00   1.00   20.00    --   42.89  57.00 -60.00   97
  2  ω    -26.00  66.00   1.00   20.00    --   42.89 -57.00 150.00   92
  3  ω     -5.00  70.00   1.00   20.00    --   42.89 -57.00   0.00   75
  4  ω     31.00  57.00   1.00   20.00    --   92.50 -30.00  90.00   26
  5  ω     19.00  65.00   1.00   20.00    --   92.50 -70.00 -54.06   46
  6  ω     67.00  93.00   1.00   20.00    --   92.50 -70.00 127.58   26
  7  ω    101.00 127.00   1.00   20.00    --   92.50  30.00  90.00   26
  8  ω     67.00  94.00   1.00   20.00    --   92.50  45.00 -30.00   27
  9  ω     65.00 123.00   1.00   20.00    --   92.50 -15.00 120.00   58
 10  ω     19.00 123.00   1.00   20.00    --   92.50 -70.00  75.33  104
 11  ω    109.00 173.00   1.00   20.00    --   92.50  15.00  60.00   64
 12  ω     71.00  97.00   1.00   20.00    --   92.50 -70.00 -54.06   26
 13  ω     86.00 112.00   1.00   20.00    --   92.50  30.00 -60.00   26
 14  ω    136.00 169.00   1.00   20.00    --   92.50  30.00 -60.00   33
 15  ω     45.00 100.00   1.00   20.00    --   92.50 -70.00  36.72   55
 16  ω     91.00 118.00   1.00   20.00    --   92.50 -70.00  93.23   27
 17  ω     91.00 118.00   1.00   20.00    --   92.50 -45.00 120.00   27
 18  ω     50.00 101.00   1.00   20.00    --   92.50 -70.00 -12.74   51
 19  ω     20.00  51.00   1.00   20.00    --   92.50 -45.00  30.00   31
 20  ω     79.00 104.00   1.00   20.00    --   92.50  61.00 -90.00   25
 21  ω    122.00 159.00   1.00   20.00    --   92.50  61.00 -90.00   37
 22  ω     41.00  96.00   1.00   20.00    --   92.50  15.00  60.00   55
 23  ω     66.00 115.00   1.00   20.00    --   92.50  61.00-180.00   49
 24  ω     38.00  85.00   1.00   20.00    --   92.50 -45.00   0.00   47
 25  ω     33.00  59.00   1.00   20.00    --   92.50 -70.00 -60.70   26
 26  ω     74.00  99.00   1.00   20.00    --   92.50 -70.00 -60.70   25
 27  ω     19.00 109.00   1.00   20.00    --   92.50 -70.00 179.34   90
 28  ω     70.00  95.00   1.00   20.00    --   92.50  30.00 -30.00   25
 29  ω    130.00 156.00   1.00   20.00    --   92.50  30.00 -30.00   26
 30  ω     38.00  63.00   1.00   20.00    --   92.50 -34.00 118.00   25
 31  ω     79.00 106.00   1.00   20.00    --   92.50 -34.00 118.00   27
 32  ω    129.00 156.00   1.00   20.00    --   92.50  30.00-180.00   27
 33  ω     29.00  55.00   1.00   20.00    --   92.50 -70.00   2.20   26
 34  ω     90.00 116.00   1.00   20.00    --   92.50 -70.00   2.20   26
 35  ω     52.00 112.00   1.00   20.00    --   92.50  17.00-155.29   60
 36  ω    132.00 163.00   1.00   20.00    --   92.50  17.00-155.29   31
 37  ω     19.00  54.00   1.00   20.00    --   92.50 -45.00 -60.00   35
 38  ω     80.00 105.00   1.00   20.00    --   92.50 -45.00 -60.00   25
 39  ω     90.00 121.00   1.00   20.00    --   92.50 -30.00  90.00   31
 40  ω     35.00  60.00   1.00   20.00    --   92.50 -48.00  53.51   25
 41  ω     79.00 114.00   1.00   20.00    --   92.50 -48.00  53.51   35
 42  ω     30.00  55.00   1.00   20.00    --   92.50 -69.00 -76.28   25
 43  ω     67.00  96.00   1.00   20.00    --   92.50  45.00 150.00   29
 44  ω     63.00  88.00   1.00   20.00    --   92.50 -51.00 129.16   25
 45  ω     41.00  67.00   1.00   20.00    --   92.50 -33.00 -97.26   26
 46  ω     79.00 117.00   1.00   20.00    --   92.50 -33.00 -97.26   38
 47  ω     79.00 120.00   1.00   20.00    --   92.50 -70.00-116.71   41
 48  ω    122.00 147.00   1.00   20.00    --   92.50  61.00-120.00   25
 49  ω     56.00  99.00   1.00   20.00    --   92.50 -70.00-148.81   43
 50  ω     60.00 100.00   1.00   20.00    --   92.50 -70.00 -98.26   40
 51  ω     61.00  86.00   1.00   20.00    --   92.50 -70.00  29.25   25
 52  ω     17.00  42.00   1.00   20.00    --   92.50 -30.00-120.00   25
 53  ω     23.00  48.00   1.00   20.00    --   92.50 -70.00-116.71   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165596000
_diffrn_orient_matrix_UB_12      0.0189548000
_diffrn_orient_matrix_UB_13      0.0361743000
_diffrn_orient_matrix_UB_21      -0.1719462000
_diffrn_orient_matrix_UB_22      0.0403876000
_diffrn_orient_matrix_UB_23      0.0028759000
_diffrn_orient_matrix_UB_31      -0.0206001000
_diffrn_orient_matrix_UB_32      -0.1327334000
_diffrn_orient_matrix_UB_33      0.0100008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11815
_reflns_number_total             14027
_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 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000099(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         14027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.9533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C47(H47), C68(H68), C17(H17), C46(H46), C56(H56), C38(H38),
 C20(H20), C66(H66), C55(H55), C57(H57), C65(H65), C37(H37), C60(H60), C28(H28),
  C35(H35), C74(H74), C24(H24), C53(H53), C36(H36), C75(H75), C23(H23),
 C64(H64), C43(H43), C26(H26), C27(H27), C67(H67), C76(H76), C33(H33), C45(H45),
  C54(H54), C18(H18), C48(H48), C19(H19), C70(H70), C69(H69), C40(H40),
 C59(H59), C39(H39), C63(H63), C44(H44), C58(H58), C34(H34), C29(H29), C73(H73),
  C49(H49), C50(H50), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Au3 Au 0.37490(3) 0.58465(2) 0.20847(2) 0.05531(8) Uani 1 1 d . . . . .
Au4 Au -0.18175(3) 1.38630(2) 0.03914(2) 0.06286(8) Uani 1 1 d . . . . .
Zn2 Zn -0.40502(7) 0.98386(6) 0.12643(2) 0.04708(16) Uani 1 1 d . . . . .
Au2 Au 0.31803(3) 0.42119(3) 0.45921(2) 0.06443(9) Uani 1 1 d . . . . .
Au1 Au 0.13946(3) 1.24517(2) 0.71291(2) 0.06653(9) Uani 1 1 d . . . . .
Zn1 Zn -0.11327(7) 0.92663(6) 0.62562(2) 0.04689(16) Uani 1 1 d . . . . .
N28 N -0.5181(5) 1.1503(4) 0.10084(11) 0.0518(11) Uani 1 1 d . . . . .
N19 N 0.0000(5) 0.7798(4) 0.59921(11) 0.0497(10) Uani 1 1 d . . . . .
N23 N -0.3100(5) 0.7993(4) 0.14342(12) 0.0566(11) Uani 1 1 d . . . . .
N27 N -0.3187(5) 0.9789(4) 0.07604(12) 0.0581(12) Uani 1 1 d . . . . .
N18 N -0.2944(5) 0.8328(4) 0.64442(12) 0.0527(11) Uani 1 1 d . . . . .
N20 N -0.1950(5) 0.9728(4) 0.57605(12) 0.0572(12) Uani 1 1 d . . . . .
N26 N -0.2279(5) 1.0601(4) 0.14566(11) 0.0500(10) Uani 1 1 d . . . . .
N22 N -0.1975(5) 1.0961(4) 0.64478(13) 0.0605(12) Uani 1 1 d . . . . .
N25 N -0.4926(5) 1.0283(4) 0.17303(11) 0.0525(11) Uani 1 1 d . . . . .
C42 C -0.1103(6) 1.1838(5) 0.63995(15) 0.0564(14) Uani 1 1 d . . . . .
C51 C -0.3908(6) 0.7123(5) 0.13709(14) 0.0528(13) Uani 1 1 d . . . . .
C25 C -0.5213(8) 0.7534(7) 0.6408(2) 0.081(2) Uani 1 1 d . . . . .
H25 H -0.607697 0.751050 0.629090 0.098 Uiso 1 1 calc R U . . .
N24 N -0.5731(5) 0.8760(4) 0.11297(11) 0.0518(11) Uani 1 1 d . . . . .
C47 C -0.1870(7) 0.7654(6) 0.16123(18) 0.0730(18) Uani 1 1 d . . . . .
H47 H -0.131582 0.825039 0.165633 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0249(6) 1.1567(5) 0.61925(14) 0.0553(14) Uani 1 1 d . . . . .
C68 C -0.0005(7) 1.1438(7) 0.1423(2) 0.080(2) Uani 1 1 d . . . . .
H68 H 0.086669 1.157668 0.130716 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1021(7) 0.8491(6) 0.68316(16) 0.0647(16) Uani 1 1 d . . . . .
H17 H 0.161956 0.899251 0.671358 0.078 Uiso 1 1 calc R U . . .
C52 C -0.5285(6) 0.7553(5) 0.11778(14) 0.0533(13) Uani 1 1 d . . . . .
N21 N 0.0630(5) 1.0408(4) 0.61239(11) 0.0530(11) Uani 1 1 d . . . . .
C46 C -0.3185(8) 1.1137(7) 0.6641(2) 0.086(2) Uani 1 1 d . . . . .
H46 H -0.378243 1.052976 0.667583 0.103 Uiso 1 1 calc R U . . .
C56 C -0.6967(7) 0.9201(6) 0.09569(16) 0.0636(15) Uani 1 1 d . . . . .
H56 H -0.726056 1.003901 0.092243 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2752(8) 1.0923(8) 0.58159(19) 0.087(2) Uani 1 1 d . . . . .
H38 H 0.360756 1.068606 0.569019 0.105 Uiso 1 1 calc R U . . .
C20 C -0.0755(9) 0.7092(6) 0.71774(16) 0.0749(19) Uani 1 1 d . . . . .
H20 H -0.138474 0.662287 0.729748 0.090 Uiso 1 1 calc R U . . .
N10 N 0.5699(9) 0.7466(7) 0.24152(19) 0.102(2) Uani 1 1 d . . . . .
N17 N -0.0314(5) 0.8413(4) 0.67127(11) 0.0509(11) Uani 1 1 d . . . . .
C66 C -0.6125(7) 1.2362(5) 0.11468(16) 0.0612(15) Uani 1 1 d . . . . .
H66 H -0.629166 1.226088 0.137144 0.073 Uiso 1 1 calc R U . . .
C55 C -0.7819(8) 0.8453(8) 0.08281(19) 0.084(2) Uani 1 1 d . . . . .
H55 H -0.868607 0.877923 0.071132 0.101 Uiso 1 1 calc R U . . .
N11 N 0.5916(9) 0.3604(7) 0.2405(2) 0.112(3) Uani 1 1 d . . . . .
N9 N 0.1600(8) 0.8064(6) 0.17367(19) 0.095(2) Uani 1 1 d . . . . .
C57 C -0.2230(8) 0.8868(7) 0.06477(19) 0.0778(19) Uani 1 1 d . . . . .
H57 H -0.178846 0.823075 0.079423 0.093 Uiso 1 1 calc R U . . .
C65 C -0.6856(9) 1.3383(7) 0.0972(2) 0.083(2) Uani 1 1 d . . . . .
H65 H -0.753281 1.395329 0.107388 0.100 Uiso 1 1 calc R U . . .
C32 C -0.1310(7) 0.8991(6) 0.55380(15) 0.0640(16) Uani 1 1 d . . . . .
C71 C -0.2550(6) 1.0978(5) 0.17534(14) 0.0557(14) Uani 1 1 d . . . . .
N4 N 0.3541(8) 1.0455(7) 0.6792(2) 0.115(3) Uani 1 1 d . . . . .
C61 C -0.3840(7) 1.0692(6) 0.05468(15) 0.0622(15) Uani 1 1 d . . . . .
C6 C 0.3797(8) 0.4005(7) 0.5057(2) 0.079(2) Uani 1 1 d . . . . .
C14 C -0.2541(8) 1.3700(6) 0.0850(2) 0.0744(18) Uani 1 1 d . . . . .
N16 N -0.0672(7) 1.4074(6) -0.03353(16) 0.0862(18) Uani 1 1 d . . . . .
C22 C -0.2657(6) 0.7641(5) 0.67288(14) 0.0525(13) Uani 1 1 d . . . . .
C37 C 0.1862(7) 1.0109(7) 0.59359(16) 0.0659(16) Uani 1 1 d . . . . .
H37 H 0.211183 0.930925 0.588645 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2378(8) 0.7261(7) 0.18676(19) 0.0723(18) Uani 1 1 d . . . . .
C60 C -0.3516(9) 1.0700(9) 0.02129(17) 0.093(2) Uani 1 1 d . . . . .
H60 H -0.396242 1.133960 0.006764 0.111 Uiso 1 1 calc R U . . .
N2 N -0.1111(10) 1.4301(6) 0.7438(2) 0.113(3) Uani 1 1 d . . . . .
C28 C 0.1653(8) 0.5934(7) 0.5938(2) 0.081(2) Uani 1 1 d . . . . .
H28 H 0.230778 0.527250 0.603471 0.097 Uiso 1 1 calc R U . . .
N6 N 0.4195(8) 0.3873(7) 0.53254(16) 0.0911(19) Uani 1 1 d . . . . .
C35 C -0.3216(10) 1.1063(9) 0.5333(2) 0.105(3) Uani 1 1 d . . . . .
H35 H -0.387046 1.177369 0.526734 0.126 Uiso 1 1 calc R U . . .
C74 C -0.5685(11) 1.0634(8) 0.2368(2) 0.094(2) Uani 1 1 d . . . . .
H74 H -0.593699 1.075001 0.258493 0.113 Uiso 1 1 calc R U . . .
C24 C -0.4948(8) 0.6834(7) 0.6698(2) 0.084(2) Uani 1 1 d . . . . .
H24 H -0.562301 0.632982 0.678224 0.101 Uiso 1 1 calc R U . . .
C53 C -0.6090(9) 0.6765(7) 0.10511(19) 0.083(2) Uani 1 1 d . . . . .
H53 H -0.576814 0.593103 0.108490 0.100 Uiso 1 1 calc R U . . .
C36 C -0.2876(8) 1.0741(7) 0.56561(19) 0.0756(19) Uani 1 1 d . . . . .
H36 H -0.331223 1.125182 0.580936 0.091 Uiso 1 1 calc R U . . .
N12 N 0.2078(9) 0.4065(7) 0.1753(2) 0.116(3) Uani 1 1 d . . . . .
N8 N 0.2158(9) 0.4477(6) 0.38661(18) 0.096(2) Uani 1 1 d . . . . .
C75 C -0.6668(9) 1.0245(7) 0.2177(2) 0.081(2) Uani 1 1 d . . . . .
H75 H -0.761010 1.010471 0.225750 0.097 Uiso 1 1 calc R U . . .
C21 C -0.1218(7) 0.7716(5) 0.68845(13) 0.0521(13) Uani 1 1 d . . . . .
C23 C -0.3658(8) 0.6893(7) 0.68607(18) 0.0737(18) Uani 1 1 d . . . . .
H23 H -0.345447 0.643086 0.706002 0.088 Uiso 1 1 calc R U . . .
C64 C -0.6562(10) 1.3539(8) 0.0647(3) 0.103(3) Uani 1 1 d . . . . .
H64 H -0.703505 1.422992 0.052301 0.124 Uiso 1 1 calc R U . . .
N5 N 0.5511(9) 0.1896(7) 0.44670(16) 0.102(2) Uani 1 1 d . . . . .
C43 C -0.1479(9) 1.2906(6) 0.6545(2) 0.085(2) Uani 1 1 d . . . . .
H43 H -0.086520 1.350295 0.651282 0.102 Uiso 1 1 calc R U . . .
C26 C -0.4204(6) 0.8273(6) 0.62887(16) 0.0619(15) Uani 1 1 d . . . . .
H26 H -0.440652 0.875338 0.609208 0.074 Uiso 1 1 calc R U . . .
C27 C 0.0928(7) 0.6821(5) 0.61237(16) 0.0610(15) Uani 1 1 d . . . . .
H27 H 0.108986 0.673676 0.634756 0.073 Uiso 1 1 calc R U . . .
C67 C -0.1013(7) 1.0830(6) 0.12934(17) 0.0644(16) Uani 1 1 d . . . . .
H67 H -0.081966 1.056755 0.108684 0.077 Uiso 1 1 calc R U . . .
C76 C -0.6237(7) 1.0062(6) 0.18599(16) 0.0633(15) Uani 1 1 d . . . . .
H76 H -0.689835 0.976964 0.173007 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1611(10) 0.9253(9) 0.52103(18) 0.096(3) Uani 1 1 d . . . . .
H33 H -0.117799 0.872412 0.506112 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1676(10) 0.5680(8) 0.46663(18) 0.089(2) Uani 1 1 d . . . . .
N13 N -0.4215(10) 1.6226(8) 0.02738(19) 0.123(3) Uani 1 1 d . . . . .
C16 C -0.1105(8) 1.4002(6) -0.00732(19) 0.0696(17) Uani 1 1 d . . . . .
N15 N 0.0500(9) 1.1468(7) 0.05300(16) 0.100(2) Uani 1 1 d . . . . .
C3 C 0.2208(8) 1.3814(7) 0.68652(19) 0.0755(18) Uani 1 1 d . . . . .
N14 N -0.2968(8) 1.3587(6) 0.11157(17) 0.0890(18) Uani 1 1 d . . . . .
C72 C -0.3966(7) 1.0708(5) 0.19180(14) 0.0574(14) Uani 1 1 d . . . . .
C31 C -0.0266(7) 0.7893(6) 0.56743(14) 0.0587(14) Uani 1 1 d . . . . .
C45 C -0.3593(9) 1.2189(8) 0.6795(3) 0.103(3) Uani 1 1 d . . . . .
H45 H -0.442729 1.227414 0.693506 0.123 Uiso 1 1 calc R U . . .
C2 C -0.0152(10) 1.3650(7) 0.7336(2) 0.085(2) Uani 1 1 d . . . . .
C12 C 0.2656(8) 0.4715(7) 0.18687(18) 0.0725(18) Uani 1 1 d . . . . .
C54 C -0.7366(10) 0.7214(9) 0.0875(2) 0.103(3) Uani 1 1 d . . . . .
H54 H -0.791750 0.669016 0.078863 0.123 Uiso 1 1 calc R U . . .
C15 C -0.0337(8) 1.2330(7) 0.04768(16) 0.0711(17) Uani 1 1 d . . . . .
N3 N 0.2624(9) 1.4587(7) 0.6710(2) 0.110(2) Uani 1 1 d . . . . .
C62 C -0.4907(7) 1.1657(6) 0.06857(15) 0.0587(14) Uani 1 1 d . . . . .
C18 C 0.1561(9) 0.7871(7) 0.71197(17) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.251162 0.792998 0.719380 0.094 Uiso 1 1 calc R U . . .
C48 C -0.1362(9) 0.6474(7) 0.1736(2) 0.087(2) Uani 1 1 d . . . . .
H48 H -0.049516 0.627380 0.186059 0.105 Uiso 1 1 calc R U . . .
C19 C 0.0651(10) 0.7165(7) 0.72934(18) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.097718 0.673120 0.749012 0.101 Uiso 1 1 calc R U . . .
C70 C -0.1567(8) 1.1608(7) 0.1889(2) 0.083(2) Uani 1 1 d . . . . .
H70 H -0.177842 1.187578 0.209431 0.099 Uiso 1 1 calc R U . . .
C69 C -0.0291(9) 1.1839(8) 0.1724(2) 0.090(2) Uani 1 1 d . . . . .
H69 H 0.037375 1.226264 0.181467 0.108 Uiso 1 1 calc R U . . .
C40 C 0.1109(9) 1.2447(7) 0.6074(2) 0.086(2) Uani 1 1 d . . . . .
H40 H 0.084496 1.324767 0.612270 0.103 Uiso 1 1 calc R U . . .
C4 C 0.2806(8) 1.1197(7) 0.6913(2) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.0520(11) 1.1101(8) 0.7375(3) 0.120(4) Uani 1 1 d . . . . .
C11 C 0.5117(8) 0.4410(7) 0.22923(18) 0.0759(18) Uani 1 1 d . . . . .
N7 N 0.0790(10) 0.6504(8) 0.47041(19) 0.124(3) Uani 1 1 d . . . . .
C5 C 0.4677(9) 0.2727(7) 0.45103(17) 0.0754(18) Uani 1 1 d . . . . .
C10 C 0.4943(8) 0.6934(7) 0.22939(18) 0.0732(18) Uani 1 1 d . . . . .
C13 C -0.3309(10) 1.5366(9) 0.03147(18) 0.091(2) Uani 1 1 d . . . . .
C59 C -0.2542(12) 0.9762(10) 0.0101(2) 0.109(3) Uani 1 1 d . . . . .
H59 H -0.233009 0.975270 -0.012140 0.131 Uiso 1 1 calc R U . . .
C39 C 0.2359(11) 1.2106(9) 0.5884(2) 0.104(3) Uani 1 1 d . . . . .
H39 H 0.294529 1.268284 0.580116 0.125 Uiso 1 1 calc R U . . .
C63 C -0.5588(9) 1.2699(7) 0.04998(19) 0.085(2) Uani 1 1 d . . . . .
H63 H -0.537688 1.281654 0.027716 0.102 Uiso 1 1 calc R U . . .
C44 C -0.2758(10) 1.3086(8) 0.6736(3) 0.107(3) Uani 1 1 d . . . . .
H44 H -0.304656 1.382131 0.682425 0.129 Uiso 1 1 calc R U . . .
C58 C -0.1885(10) 0.8848(9) 0.0314(2) 0.099(3) Uani 1 1 d . . . . .
H58 H -0.120868 0.820984 0.024041 0.119 Uiso 1 1 calc R U . . .
N1 N -0.0007(12) 1.0330(8) 0.7494(3) 0.187(6) Uani 1 1 d . . . . .
C34 C -0.2552(11) 1.0297(11) 0.5106(2) 0.115(3) Uani 1 1 d . . . . .
H34 H -0.274679 1.049315 0.488514 0.138 Uiso 1 1 calc R U . . .
C29 C 0.1388(10) 0.6049(8) 0.5611(2) 0.098(3) Uani 1 1 d . . . . .
H29 H 0.187500 0.547115 0.548073 0.117 Uiso 1 1 calc R U . . .
C73 C -0.4312(10) 1.0856(7) 0.22406(18) 0.084(2) Uani 1 1 d . . . . .
H73 H -0.362022 1.110488 0.237193 0.101 Uiso 1 1 calc R U . . .
C49 C -0.2186(9) 0.5608(6) 0.1667(2) 0.085(2) Uani 1 1 d . . . . .
H49 H -0.186968 0.479780 0.174265 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2559(9) 0.4396(6) 0.4129(2) 0.0764(19) Uani 1 1 d . . . . .
C50 C -0.3461(8) 0.5927(6) 0.14906(18) 0.0704(18) Uani 1 1 d . . . . .
H50 H -0.403420 0.533955 0.144981 0.084 Uiso 1 1 calc R U . . .
C30 C 0.0412(10) 0.7009(8) 0.54784(18) 0.089(2) Uani 1 1 d . . . . .
H30 H 0.019364 0.707877 0.525715 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au3 C9 1.992(8) . ?
Au3 C12 2.013(8) . ?
Au3 C11 1.992(8) . ?
Au3 C10 2.018(8) . ?
Au4 C14 1.976(8) . ?
Au4 C16 1.995(8) . ?
Au4 C15 2.001(8) . ?
Au4 C13 1.978(9) . ?
Zn2 N28 2.159(4) . ?
Zn2 N23 2.159(5) . ?
Zn2 N27 2.193(5) . ?
Zn2 N26 2.132(4) . ?
Zn2 N25 2.125(5) . ?
Zn2 N24 2.198(4) . ?
Au2 C6 1.989(9) . ?
Au2 C7 1.994(9) . ?
Au2 C5 2.012(8) . ?
Au2 C8 1.985(9) . ?
Au1 C3 2.003(8) . ?
Au1 C2 2.002(8) . ?
Au1 C4 1.996(8) . ?
Au1 C1 1.987(10) . ?
Zn1 N19 2.163(4) . ?
Zn1 N18 2.157(5) . ?
Zn1 N20 2.173(5) . ?
Zn1 N22 2.146(5) . ?
Zn1 N21 2.212(5) . ?
Zn1 N17 2.115(5) . ?
N28 C66 1.337(7) . ?
N28 C62 1.341(7) . ?
N19 C27 1.341(7) . ?
N19 C31 1.327(7) . ?
N23 C51 1.356(7) . ?
N23 C47 1.326(8) . ?
N27 C57 1.343(8) . ?
N27 C61 1.340(8) . ?
N18 C22 1.341(7) . ?
N18 C26 1.330(7) . ?
N20 C32 1.348(8) . ?
N20 C36 1.334(8) . ?
N26 C71 1.336(7) . ?
N26 C67 1.348(7) . ?
N22 C42 1.348(8) . ?
N22 C46 1.327(8) . ?
N25 C76 1.326(7) . ?
N25 C72 1.349(8) . ?
C42 C41 1.469(8) . ?
C42 C43 1.381(9) . ?
C51 C52 1.476(8) . ?
C51 C50 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.364(11) . ?
C25 C26 1.370(9) . ?
N24 C52 1.343(7) . ?
N24 C56 1.334(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(9) . ?
C41 N21 1.345(7) . ?
C41 C40 1.389(9) . ?
C68 H68 0.9300 . ?
C68 C67 1.369(10) . ?
C68 C69 1.362(11) . ?
C17 H17 0.9300 . ?
C17 N17 1.327(8) . ?
C17 C18 1.371(9) . ?
C52 C53 1.378(9) . ?
N21 C37 1.346(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.386(10) . ?
C56 H56 0.9300 . ?
C56 C55 1.377(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.354(9) . ?
C38 C39 1.371(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(9) . ?
C20 C19 1.381(11) . ?
N10 C10 1.132(9) . ?
N17 C21 1.351(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.368(9) . ?
C55 H55 0.9300 . ?
C55 C54 1.377(12) . ?
N11 C11 1.127(9) . ?
N9 C9 1.143(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.398(11) . ?
C65 H65 0.9300 . ?
C65 C64 1.356(12) . ?
C32 C33 1.376(10) . ?
C32 C31 1.492(9) . ?
C71 C72 1.481(8) . ?
C71 C70 1.379(9) . ?
N4 C4 1.123(9) . ?
C61 C60 1.395(9) . ?
C61 C62 1.473(9) . ?
C6 N6 1.159(10) . ?
C14 N14 1.148(9) . ?
N16 C16 1.134(9) . ?
C22 C21 1.478(8) . ?
C22 C23 1.387(8) . ?
C37 H37 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.363(12) . ?
N2 C2 1.134(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(9) . ?
C28 C29 1.364(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(11) . ?
C35 C34 1.387(14) . ?
C74 H74 0.9300 . ?
C74 C75 1.352(12) . ?
C74 C73 1.374(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(12) . ?
C36 H36 0.9300 . ?
N12 C12 1.113(9) . ?
N8 C8 1.140(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.374(10) . ?
C23 H23 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.354(12) . ?
N5 C5 1.122(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C67 H67 0.9300 . ?
C76 H76 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.365(13) . ?
C7 N7 1.138(10) . ?
N13 C13 1.157(10) . ?
N15 C15 1.129(9) . ?
C3 N3 1.127(9) . ?
C72 C73 1.374(9) . ?
C31 C30 1.393(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.347(12) . ?
C54 H54 0.9300 . ?
C62 C63 1.391(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.367(11) . ?
C19 H19 0.9300 . ?
C70 H70 0.9300 . ?
C70 C69 1.360(11) . ?
C69 H69 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.372(12) . ?
C1 N1 1.113(11) . ?
C59 H59 0.9300 . ?
C59 C58 1.348(13) . ?
C39 H39 0.9300 . ?
C63 H63 0.9300 . ?
C44 H44 0.9300 . ?
C58 H58 0.9300 . ?
C34 H34 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.351(12) . ?
C73 H73 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.354(11) . ?
C50 H50 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Au3 C12 89.6(3) . . ?
C9 Au3 C11 178.6(3) . . ?
C9 Au3 C10 92.3(3) . . ?
C12 Au3 C10 177.1(3) . . ?
C11 Au3 C12 89.2(3) . . ?
C11 Au3 C10 88.8(3) . . ?
C14 Au4 C16 178.9(3) . . ?
C14 Au4 C15 90.2(3) . . ?
C14 Au4 C13 88.7(3) . . ?
C16 Au4 C15 89.5(3) . . ?
C13 Au4 C16 91.6(3) . . ?
C13 Au4 C15 178.8(3) . . ?
N28 Zn2 N27 75.52(18) . . ?
N28 Zn2 N24 93.68(18) . . ?
N23 Zn2 N28 167.48(18) . . ?
N23 Zn2 N27 96.57(19) . . ?
N23 Zn2 N24 76.00(18) . . ?
N27 Zn2 N24 86.95(18) . . ?
N26 Zn2 N28 96.65(17) . . ?
N26 Zn2 N23 94.02(18) . . ?
N26 Zn2 N27 97.83(18) . . ?
N26 Zn2 N24 169.42(18) . . ?
N25 Zn2 N28 94.16(18) . . ?
N25 Zn2 N23 94.57(18) . . ?
N25 Zn2 N27 168.12(18) . . ?
N25 Zn2 N26 77.24(17) . . ?
N25 Zn2 N24 99.77(17) . . ?
C6 Au2 C7 91.5(3) . . ?
C6 Au2 C5 89.4(3) . . ?
C7 Au2 C5 179.0(3) . . ?
C8 Au2 C6 179.2(3) . . ?
C8 Au2 C7 88.9(3) . . ?
C8 Au2 C5 90.1(3) . . ?
C2 Au1 C3 90.3(3) . . ?
C4 Au1 C3 92.2(3) . . ?
C4 Au1 C2 175.6(3) . . ?
C1 Au1 C3 177.4(4) . . ?
C1 Au1 C2 89.6(3) . . ?
C1 Au1 C4 87.7(3) . . ?
N19 Zn1 N20 75.83(18) . . ?
N19 Zn1 N21 92.88(17) . . ?
N18 Zn1 N19 95.35(17) . . ?
N18 Zn1 N20 97.22(18) . . ?
N18 Zn1 N21 171.28(17) . . ?
N20 Zn1 N21 87.59(18) . . ?
N22 Zn1 N19 167.45(18) . . ?
N22 Zn1 N18 96.49(18) . . ?
N22 Zn1 N20 98.5(2) . . ?
N22 Zn1 N21 75.54(18) . . ?
N17 Zn1 N19 93.17(17) . . ?
N17 Zn1 N18 76.95(18) . . ?
N17 Zn1 N20 167.17(18) . . ?
N17 Zn1 N22 93.56(19) . . ?
N17 Zn1 N21 99.74(18) . . ?
C66 N28 Zn2 125.0(4) . . ?
C66 N28 C62 118.8(5) . . ?
C62 N28 Zn2 116.2(4) . . ?
C27 N19 Zn1 125.3(4) . . ?
C31 N19 Zn1 116.1(4) . . ?
C31 N19 C27 118.6(5) . . ?
C51 N23 Zn2 116.0(4) . . ?
C47 N23 Zn2 125.8(4) . . ?
C47 N23 C51 117.9(5) . . ?
C57 N27 Zn2 125.3(5) . . ?
C61 N27 Zn2 115.2(4) . . ?
C61 N27 C57 118.9(6) . . ?
C22 N18 Zn1 114.8(4) . . ?
C26 N18 Zn1 126.0(4) . . ?
C26 N18 C22 118.7(5) . . ?
C32 N20 Zn1 115.8(4) . . ?
C36 N20 Zn1 125.2(5) . . ?
C36 N20 C32 118.5(6) . . ?
C71 N26 Zn2 115.3(4) . . ?
C71 N26 C67 118.8(5) . . ?
C67 N26 Zn2 125.6(4) . . ?
C42 N22 Zn1 116.8(4) . . ?
C46 N22 Zn1 124.0(4) . . ?
C46 N22 C42 118.7(5) . . ?
C76 N25 Zn2 126.0(4) . . ?
C76 N25 C72 118.5(5) . . ?
C72 N25 Zn2 115.2(4) . . ?
N22 C42 C41 115.9(5) . . ?
N22 C42 C43 120.5(6) . . ?
C43 C42 C41 123.6(6) . . ?
N23 C51 C52 115.7(5) . . ?
N23 C51 C50 120.6(6) . . ?
C50 C51 C52 123.6(6) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C52 N24 Zn2 114.2(4) . . ?
C56 N24 Zn2 124.9(4) . . ?
C56 N24 C52 119.6(5) . . ?
N23 C47 H47 118.0 . . ?
N23 C47 C48 124.0(7) . . ?
C48 C47 H47 118.0 . . ?
N21 C41 C42 116.4(5) . . ?
N21 C41 C40 121.0(6) . . ?
C40 C41 C42 122.5(6) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C69 C68 C67 119.4(7) . . ?
N17 C17 H17 118.3 . . ?
N17 C17 C18 123.3(7) . . ?
C18 C17 H17 118.3 . . ?
N24 C52 C51 116.9(5) . . ?
N24 C52 C53 120.7(6) . . ?
C53 C52 C51 122.4(6) . . ?
C41 N21 Zn1 114.1(4) . . ?
C41 N21 C37 118.9(5) . . ?
C37 N21 Zn1 125.8(4) . . ?
N22 C46 H46 118.7 . . ?
N22 C46 C45 122.7(7) . . ?
C45 C46 H46 118.7 . . ?
N24 C56 H56 119.0 . . ?
N24 C56 C55 121.9(6) . . ?
C55 C56 H56 119.0 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.3(7) . . ?
C39 C38 H38 120.9 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.7(6) . . ?
C19 C20 H20 120.2 . . ?
C17 N17 Zn1 124.6(4) . . ?
C17 N17 C21 119.3(5) . . ?
C21 N17 Zn1 116.1(4) . . ?
N28 C66 H66 118.6 . . ?
N28 C66 C65 122.9(7) . . ?
C65 C66 H66 118.6 . . ?
C56 C55 H55 120.6 . . ?
C56 C55 C54 118.9(7) . . ?
C54 C55 H55 120.6 . . ?
N27 C57 H57 119.4 . . ?
N27 C57 C58 121.3(8) . . ?
C58 C57 H57 119.4 . . ?
C66 C65 H65 121.0 . . ?
C64 C65 C66 117.9(7) . . ?
C64 C65 H65 121.0 . . ?
N20 C32 C33 121.6(7) . . ?
N20 C32 C31 115.1(5) . . ?
C33 C32 C31 123.3(7) . . ?
N26 C71 C72 116.1(5) . . ?
N26 C71 C70 120.7(6) . . ?
C70 C71 C72 123.2(6) . . ?
N27 C61 C60 121.1(7) . . ?
N27 C61 C62 116.2(5) . . ?
C60 C61 C62 122.7(7) . . ?
N6 C6 Au2 178.2(6) . . ?
N14 C14 Au4 178.9(7) . . ?
N18 C22 C21 116.1(5) . . ?
N18 C22 C23 120.8(6) . . ?
C23 C22 C21 123.0(6) . . ?
N21 C37 C38 122.8(7) . . ?
N21 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
N9 C9 Au3 178.5(8) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 C61 119.5(8) . . ?
C59 C60 H60 120.3 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C29 C28 C27 118.6(7) . . ?
C36 C35 H35 121.0 . . ?
C36 C35 C34 117.9(8) . . ?
C34 C35 H35 121.0 . . ?
C75 C74 H74 120.2 . . ?
C75 C74 C73 119.6(7) . . ?
C73 C74 H74 120.2 . . ?
C25 C24 H24 120.9 . . ?
C25 C24 C23 118.2(7) . . ?
C23 C24 H24 120.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 H53 120.1 . . ?
N20 C36 C35 123.0(8) . . ?
N20 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C74 C75 H75 120.9 . . ?
C74 C75 C76 118.3(7) . . ?
C76 C75 H75 120.9 . . ?
C20 C21 C22 124.0(6) . . ?
N17 C21 C20 120.1(6) . . ?
N17 C21 C22 115.8(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C65 C64 H64 119.6 . . ?
C63 C64 C65 120.7(7) . . ?
C63 C64 H64 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 H43 120.0 . . ?
N18 C26 C25 122.4(7) . . ?
N18 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
N19 C27 C28 122.3(6) . . ?
N19 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
N26 C67 C68 121.8(7) . . ?
N26 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
N25 C76 C75 123.2(7) . . ?
N25 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(8) . . ?
C34 C33 H33 120.3 . . ?
N7 C7 Au2 178.1(9) . . ?
N16 C16 Au4 178.7(6) . . ?
N3 C3 Au1 177.7(8) . . ?
N25 C72 C71 115.5(5) . . ?
N25 C72 C73 120.6(6) . . ?
C73 C72 C71 123.9(6) . . ?
N19 C31 C32 116.9(5) . . ?
N19 C31 C30 121.3(6) . . ?
C30 C31 C32 121.9(6) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 C46 118.7(7) . . ?
C44 C45 H45 120.7 . . ?
N2 C2 Au1 174.6(9) . . ?
N12 C12 Au3 178.2(8) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 C55 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
N15 C15 Au4 178.9(7) . . ?
N28 C62 C61 116.6(5) . . ?
N28 C62 C63 120.4(6) . . ?
C63 C62 C61 123.0(6) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 H18 121.3 . . ?
C47 C48 H48 121.4 . . ?
C49 C48 C47 117.2(7) . . ?
C49 C48 H48 121.4 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C68 C69 H69 120.6 . . ?
C70 C69 C68 118.8(7) . . ?
C70 C69 H69 120.6 . . ?
C41 C40 H40 120.8 . . ?
C39 C40 C41 118.3(7) . . ?
C39 C40 H40 120.8 . . ?
N4 C4 Au1 176.4(7) . . ?
N1 C1 Au1 175.4(14) . . ?
N11 C11 Au3 178.5(8) . . ?
N5 C5 Au2 179.5(7) . . ?
N10 C10 Au3 174.6(7) . . ?
N13 C13 Au4 178.0(9) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.7(8) . . ?
C58 C59 H59 120.1 . . ?
C38 C39 C40 120.7(7) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C64 C63 C62 119.2(7) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(7) . . ?
C45 C44 H44 120.3 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(8) . . ?
C59 C58 H58 120.3 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.7(8) . . ?
C33 C34 H34 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C74 C73 C72 119.7(7) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(7) . . ?
C50 C49 H49 119.9 . . ?
N8 C8 Au2 177.4(8) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(7) . . ?
C49 C50 H50 120.0 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(7) . . ?
C29 C30 H30 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 N28 C66 C65 -177.7(5) . . . . ?
Zn2 N28 C62 C61 -1.6(7) . . . . ?
Zn2 N28 C62 C63 179.7(5) . . . . ?
Zn2 N23 C51 C52 3.3(6) . . . . ?
Zn2 N23 C51 C50 -175.0(5) . . . . ?
Zn2 N23 C47 C48 175.1(6) . . . . ?
Zn2 N27 C57 C58 172.0(6) . . . . ?
Zn2 N27 C61 C60 -173.0(6) . . . . ?
Zn2 N27 C61 C62 6.8(7) . . . . ?
Zn2 N26 C71 C72 5.6(7) . . . . ?
Zn2 N26 C71 C70 -172.8(5) . . . . ?
Zn2 N26 C67 C68 173.0(5) . . . . ?
Zn2 N25 C76 C75 172.4(5) . . . . ?
Zn2 N25 C72 C71 9.0(6) . . . . ?
Zn2 N25 C72 C73 -170.3(5) . . . . ?
Zn2 N24 C52 C51 12.0(6) . . . . ?
Zn2 N24 C52 C53 -168.1(5) . . . . ?
Zn2 N24 C56 C55 167.4(5) . . . . ?
Zn1 N19 C27 C28 -177.9(5) . . . . ?
Zn1 N19 C31 C32 -0.1(7) . . . . ?
Zn1 N19 C31 C30 179.4(5) . . . . ?
Zn1 N18 C22 C21 5.4(6) . . . . ?
Zn1 N18 C22 C23 -173.4(5) . . . . ?
Zn1 N18 C26 C25 171.6(5) . . . . ?
Zn1 N20 C32 C33 -173.2(6) . . . . ?
Zn1 N20 C32 C31 6.6(7) . . . . ?
Zn1 N20 C36 C35 171.8(6) . . . . ?
Zn1 N22 C42 C41 5.9(7) . . . . ?
Zn1 N22 C42 C43 -172.9(5) . . . . ?
Zn1 N22 C46 C45 171.6(7) . . . . ?
Zn1 N21 C37 C38 167.8(6) . . . . ?
Zn1 N17 C21 C20 177.6(5) . . . . ?
Zn1 N17 C21 C22 0.2(6) . . . . ?
N28 C66 C65 C64 -2.2(11) . . . . ?
N28 C62 C63 C64 -1.8(11) . . . . ?
N19 C31 C30 C29 -1.6(12) . . . . ?
N23 C51 C52 N24 -10.4(7) . . . . ?
N23 C51 C52 C53 169.6(6) . . . . ?
N23 C51 C50 C49 -1.4(10) . . . . ?
N23 C47 C48 C49 0.3(13) . . . . ?
N27 C57 C58 C59 -1.0(13) . . . . ?
N27 C61 C60 C59 1.3(12) . . . . ?
N27 C61 C62 N28 -3.6(8) . . . . ?
N27 C61 C62 C63 175.0(6) . . . . ?
N18 C22 C21 C20 179.0(6) . . . . ?
N18 C22 C21 N17 -3.8(7) . . . . ?
N18 C22 C23 C24 1.1(10) . . . . ?
N20 C32 C33 C34 1.5(12) . . . . ?
N20 C32 C31 N19 -4.4(8) . . . . ?
N20 C32 C31 C30 176.1(6) . . . . ?
N26 C71 C72 N25 -9.8(8) . . . . ?
N26 C71 C72 C73 169.4(6) . . . . ?
N26 C71 C70 C69 -1.0(11) . . . . ?
N22 C42 C41 N21 -12.0(8) . . . . ?
N22 C42 C41 C40 168.5(6) . . . . ?
N22 C42 C43 C44 -0.9(12) . . . . ?
N22 C46 C45 C44 2.3(15) . . . . ?
N25 C72 C73 C74 -3.7(11) . . . . ?
C42 N22 C46 C45 0.4(12) . . . . ?
C42 C41 N21 Zn1 11.8(6) . . . . ?
C42 C41 N21 C37 -179.8(5) . . . . ?
C42 C41 C40 C39 179.6(7) . . . . ?
C42 C43 C44 C45 3.6(15) . . . . ?
C51 N23 C47 C48 0.2(11) . . . . ?
C51 C52 C53 C54 179.6(7) . . . . ?
C25 C24 C23 C22 -0.6(11) . . . . ?
N24 C52 C53 C54 -0.3(11) . . . . ?
N24 C56 C55 C54 -1.1(12) . . . . ?
C47 N23 C51 C52 178.7(6) . . . . ?
C47 N23 C51 C50 0.4(9) . . . . ?
C47 C48 C49 C50 -1.3(13) . . . . ?
C41 C42 C43 C44 -179.7(8) . . . . ?
C41 N21 C37 C38 0.9(10) . . . . ?
C41 C40 C39 C38 -0.6(14) . . . . ?
C17 N17 C21 C20 -0.4(8) . . . . ?
C17 N17 C21 C22 -177.7(5) . . . . ?
C17 C18 C19 C20 0.1(12) . . . . ?
C52 C51 C50 C49 -179.6(6) . . . . ?
C52 N24 C56 C55 0.8(9) . . . . ?
C52 C53 C54 C55 0.0(13) . . . . ?
N21 C41 C40 C39 0.2(11) . . . . ?
C46 N22 C42 C41 177.8(6) . . . . ?
C46 N22 C42 C43 -1.1(10) . . . . ?
C46 C45 C44 C43 -4.2(16) . . . . ?
C56 N24 C52 C51 180.0(5) . . . . ?
C56 N24 C52 C53 -0.1(9) . . . . ?
C56 C55 C54 C53 0.6(13) . . . . ?
N17 C17 C18 C19 -1.6(11) . . . . ?
C66 N28 C62 C61 179.1(5) . . . . ?
C66 N28 C62 C63 0.4(9) . . . . ?
C66 C65 C64 C63 0.8(14) . . . . ?
C57 N27 C61 C60 -1.4(10) . . . . ?
C57 N27 C61 C62 178.5(6) . . . . ?
C65 C64 C63 C62 1.1(14) . . . . ?
C32 N20 C36 C35 0.4(11) . . . . ?
C32 C33 C34 C35 -1.4(15) . . . . ?
C32 C31 C30 C29 177.9(7) . . . . ?
C71 N26 C67 C68 -0.1(9) . . . . ?
C71 C72 C73 C74 177.1(7) . . . . ?
C71 C70 C69 C68 0.0(13) . . . . ?
C61 N27 C57 C58 1.3(10) . . . . ?
C61 C60 C59 C58 -1.0(15) . . . . ?
C61 C62 C63 C64 179.6(7) . . . . ?
C22 N18 C26 C25 -0.4(9) . . . . ?
C37 C38 C39 C40 1.1(14) . . . . ?
C60 C61 C62 N28 176.3(6) . . . . ?
C60 C61 C62 C63 -5.1(10) . . . . ?
C60 C59 C58 C57 0.8(15) . . . . ?
C28 C29 C30 C31 2.5(14) . . . . ?
C74 C75 C76 N25 -2.1(11) . . . . ?
C24 C25 C26 N18 0.8(11) . . . . ?
C36 N20 C32 C33 -1.0(10) . . . . ?
C36 N20 C32 C31 178.8(5) . . . . ?
C36 C35 C34 C33 0.8(15) . . . . ?
C75 C74 C73 C72 1.5(13) . . . . ?
C21 C20 C19 C18 1.2(12) . . . . ?
C21 C22 C23 C24 -177.6(6) . . . . ?
C23 C22 C21 C20 -2.3(9) . . . . ?
C23 C22 C21 N17 174.9(5) . . . . ?
C43 C42 C41 N21 166.8(6) . . . . ?
C43 C42 C41 C40 -12.6(10) . . . . ?
C26 N18 C22 C21 178.3(5) . . . . ?
C26 N18 C22 C23 -0.5(8) . . . . ?
C26 C25 C24 C23 -0.3(11) . . . . ?
C27 N19 C31 C32 179.7(5) . . . . ?
C27 N19 C31 C30 -0.8(9) . . . . ?
C27 C28 C29 C30 -1.1(13) . . . . ?
C67 N26 C71 C72 179.4(5) . . . . ?
C67 N26 C71 C70 1.0(9) . . . . ?
C67 C68 C69 C70 0.8(12) . . . . ?
C76 N25 C72 C71 -177.8(5) . . . . ?
C76 N25 C72 C73 3.0(9) . . . . ?
C33 C32 C31 N19 175.5(7) . . . . ?
C33 C32 C31 C30 -4.0(11) . . . . ?
C72 N25 C76 C75 -0.1(9) . . . . ?
C72 C71 C70 C69 -179.3(7) . . . . ?
C31 N19 C27 C28 2.2(9) . . . . ?
C31 C32 C33 C34 -178.3(8) . . . . ?
C62 N28 C66 C65 1.6(9) . . . . ?
C62 C61 C60 C59 -178.6(8) . . . . ?
C18 C17 N17 Zn1 -176.0(5) . . . . ?
C18 C17 N17 C21 1.7(9) . . . . ?
C48 C49 C50 C51 1.8(12) . . . . ?
C19 C20 C21 N17 -1.1(10) . . . . ?
C19 C20 C21 C22 176.1(6) . . . . ?
C70 C71 C72 N25 168.6(6) . . . . ?
C70 C71 C72 C73 -12.2(11) . . . . ?
C69 C68 C67 N26 -0.8(11) . . . . ?
C40 C41 N21 Zn1 -168.7(5) . . . . ?
C40 C41 N21 C37 -0.4(9) . . . . ?
C39 C38 C37 N21 -1.3(12) . . . . ?
C34 C35 C36 N20 -0.4(13) . . . . ?
C29 C28 C27 N19 -1.3(11) . . . . ?
C73 C74 C75 C76 1.3(13) . . . . ?
C50 C51 C52 N24 167.9(6) . . . . ?
C50 C51 C52 C53 -12.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.501
_oxdiff_exptl_absorpt_empirical_full_min 0.654
