# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_Au1_rev
_database_code_depnum_ccdc_archive 'CCDC 2151285'
loop_
_audit_author_name
_audit_author_address
'Angela Tuzi'
;University of Naples Federico II
Italy
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H27 Au Cl N5 O9, C7 H8'
_chemical_formula_sum            'C28 H35 Au Cl N5 O9'
_chemical_formula_weight         818.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.5360(13)
_cell_length_b                   18.648(5)
_cell_length_c                   26.673(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3251.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    122
_cell_measurement_theta_min      3.886
_cell_measurement_theta_max      13.664

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.665
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   
;
SADABS(Bruker 2002)
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            17910
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7233
_reflns_number_gt                5065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_fraction_full    0.965

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          
;
In the asymmetric unit the solvent toluene molecule is splitted in two 
positions (refined occupancy factors 0.55(2) and 0.45(2)). Some constraints
on bond lengths and displacement parameters were introduced in the last stage 
of refinement to have reasonable values (DFIX and ISOR command of SHELXL). 
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difma
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7233
_refine_ls_number_parameters     446
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
C1 C -0.0913(13) 0.6820(4) 0.6078(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.1622(12) 0.7450(4) 0.6434(3) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.285701 0.771416 0.646975 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0279(12) 0.7304(4) 0.6798(3) 0.0252(18) Uani 1 1 d . . . . .
C4 C -0.3095(11) 0.6628(5) 0.6819(3) 0.038(2) Uani 1 1 d . . . . .
H4A H -0.393191 0.636993 0.657318 0.058 Uiso 1 1 calc R U . . .
H4B H -0.388601 0.702718 0.695881 0.058 Uiso 1 1 calc R U . . .
H4C H -0.269743 0.630038 0.708904 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1935(13) 0.7184(5) 0.5510(3) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.165637 0.674435 0.531978 0.064 Uiso 1 1 calc R U . . .
H5B H 0.341236 0.723046 0.556335 0.064 Uiso 1 1 calc R U . . .
H5C H 0.143463 0.759900 0.532101 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0376(13) 0.7483(4) 0.7329(3) 0.0258(19) Uani 1 1 d . . . . .
C7 C 0.2061(12) 0.7572(4) 0.7613(3) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.344693 0.750657 0.751554 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2434(17) 0.7997(3) 0.8511(2) 0.0223(15) Uani 1 1 d . . . . .
H8 H 0.147891 0.802552 0.880347 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4234(12) 0.7486(4) 0.8628(3) 0.0245(19) Uani 1 1 d . . . . .
H9 H 0.517993 0.744949 0.833488 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5361(12) 0.7770(4) 0.9087(3) 0.0227(18) Uani 1 1 d . . . . .
H10 H 0.446577 0.775003 0.939092 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6052(12) 0.8533(4) 0.8986(3) 0.0220(19) Uani 1 1 d . . . . .
H11 H 0.712158 0.853759 0.871758 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4245(12) 0.8987(4) 0.8830(3) 0.0225(18) Uani 1 1 d . . . . .
H12 H 0.324080 0.899988 0.911305 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4813(15) 0.9747(4) 0.8694(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.357818 1.002001 0.859528 0.047 Uiso 1 1 calc R U . . .
H13B H 0.545765 0.998995 0.898345 0.047 Uiso 1 1 calc R U . . .
C14 C 0.755(2) 1.0253(5) 0.8232(4) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.9050(19) 1.0109(7) 0.7855(5) 0.087(5) Uani 1 1 d . . . . .
H15A H 0.990044 1.053515 0.780420 0.130 Uiso 1 1 calc R U . . .
H15B H 0.836443 0.998431 0.753962 0.130 Uiso 1 1 calc R U . . .
H15C H 0.991277 0.970724 0.796212 0.130 Uiso 1 1 calc R U . . .
C16 C 0.8667(13) 0.9182(4) 0.9422(4) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.9116(13) 0.9491(5) 0.9920(4) 0.041(2) Uani 1 1 d . . . . .
H17A H 1.050164 0.969157 0.992049 0.061 Uiso 1 1 calc R U . . .
H17B H 0.901793 0.911443 1.017541 0.061 Uiso 1 1 calc R U . . .
H17C H 0.812636 0.987076 0.999472 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7335(18) 0.6977(4) 0.9601(3) 0.0281(18) Uani 1 1 d . . . . .
C19 C 0.9067(13) 0.6444(4) 0.9554(3) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.915536 0.615744 0.986162 0.059 Uiso 1 1 calc R U . . .
H19B H 1.035664 0.670213 0.950341 0.059 Uiso 1 1 calc R U . . .
H19C H 0.881287 0.612748 0.926790 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3776(16) 0.6245(5) 0.8418(4) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.269(2) 0.5599(4) 0.8583(3) 0.066(3) Uani 1 1 d . . . . .
H21A H 0.122194 0.565562 0.851980 0.098 Uiso 1 1 calc R U . . .
H21B H 0.291893 0.552733 0.894291 0.098 Uiso 1 1 calc R U . . .
H21C H 0.320334 0.518255 0.839791 0.098 Uiso 1 1 calc R U . . .
N1 N -0.1281(10) 0.6904(3) 0.6576(3) 0.0247(16) Uani 1 1 d . . . . .
N2 N 0.0891(10) 0.7149(3) 0.5995(3) 0.0300(17) Uani 1 1 d . . . . .
N3 N -0.1298(10) 0.7630(4) 0.7613(3) 0.0350(19) Uani 1 1 d . . . . .
N4 N -0.0697(10) 0.7816(4) 0.8061(3) 0.0352(18) Uani 1 1 d . . . . .
N5 N 0.1350(9) 0.7773(3) 0.8066(2) 0.0235(16) Uani 1 1 d . . . . .
O1 O 0.3270(7) 0.8681(3) 0.84031(18) 0.0232(12) Uani 1 1 d . . . . .
O2 O 0.6214(10) 0.9706(3) 0.8285(2) 0.0461(17) Uani 1 1 d . . . . .
O3 O 0.7439(15) 1.0775(3) 0.8492(3) 0.085(2) Uani 1 1 d . . . . .
O4 O 0.6878(7) 0.8806(3) 0.9445(2) 0.0267(13) Uani 1 1 d . . . . .
O5 O 0.9626(9) 0.9260(3) 0.9048(3) 0.0431(17) Uani 1 1 d . . . . .
O6 O 0.7119(8) 0.7310(3) 0.91464(19) 0.0283(14) Uani 1 1 d . . . . .
O7 O 0.6347(9) 0.7092(3) 0.9961(2) 0.0403(16) Uani 1 1 d . . . . .
O8 O 0.3373(8) 0.6792(3) 0.8749(2) 0.0288(14) Uani 1 1 d . . . . .
O9 O 0.4776(12) 0.6301(4) 0.8060(3) 0.070(2) Uani 1 1 d . . . . .
Cl1 Cl -0.4425(4) 0.56301(13) 0.50169(9) 0.0472(6) Uani 1 1 d . . . . .
Au1 Au -0.25369(6) 0.62733(2) 0.55867(2) 0.03216(10) Uani 1 1 d . . . . .
C1S C 0.540(2) 0.8844(7) 0.6205(4) 0.038(5) Uani 0.551(19) 1 d G U P A 1
C2S C 0.354(2) 0.9205(9) 0.6198(5) 0.049(8) Uani 0.551(19) 1 d G U P A 1
H2S H 0.291181 0.932447 0.588693 0.058 Uiso 0.551(19) 1 calc R U P A 1
C3S C 0.259(2) 0.9392(11) 0.6646(7) 0.103(11) Uani 0.551(19) 1 d G U P A 1
H3S H 0.131659 0.963937 0.664084 0.124 Uiso 0.551(19) 1 calc R U P A 1
C4S C 0.350(3) 0.9218(10) 0.7100(6) 0.077(8) Uani 0.551(19) 1 d G U P A 1
H4S H 0.285243 0.934601 0.740630 0.092 Uiso 0.551(19) 1 calc R U P A 1
C5S C 0.536(3) 0.8857(11) 0.7107(4) 0.063(8) Uani 0.551(19) 1 d G U P A 1
H5S H 0.598350 0.873776 0.741787 0.076 Uiso 0.551(19) 1 calc R U P A 1
C6S C 0.631(2) 0.8670(9) 0.6659(6) 0.041(6) Uani 0.551(19) 1 d G U P A 1
H6S H 0.757875 0.842285 0.666397 0.049 Uiso 0.551(19) 1 calc R U P A 1
C7S C 0.662(4) 0.8588(12) 0.5764(10) 0.096(11) Uani 0.551(19) 1 d . U P A 1
H7S1 H 0.658636 0.806272 0.575151 0.145 Uiso 0.551(19) 1 calc R U P A 1
H7S2 H 0.803572 0.875131 0.579713 0.145 Uiso 0.551(19) 1 calc R U P A 1
H7S3 H 0.602826 0.878208 0.545429 0.145 Uiso 0.551(19) 1 calc R U P A 1
C1R C 0.350(3) 0.9217(12) 0.6719(7) 0.066(9) Uani 0.449(19) 1 d G U P A 2
C2R C 0.311(3) 0.9256(13) 0.6207(8) 0.108(19) Uani 0.449(19) 1 d DG U P A 2
H2R H 0.186317 0.945418 0.608999 0.130 Uiso 0.449(19) 1 calc R U P A 2
C3R C 0.456(4) 0.9005(11) 0.5867(6) 0.079(11) Uani 0.449(19) 1 d G U P A 2
H3R H 0.429297 0.903139 0.551750 0.095 Uiso 0.449(19) 1 calc R U P A 2
C4R C 0.639(3) 0.8715(12) 0.6039(8) 0.067(9) Uani 0.449(19) 1 d G U P A 2
H4R H 0.737317 0.854332 0.580647 0.080 Uiso 0.449(19) 1 calc R U P A 2
C5R C 0.677(3) 0.8676(14) 0.6551(9) 0.093(15) Uani 0.449(19) 1 d G U P A 2
H5R H 0.802359 0.847804 0.666795 0.112 Uiso 0.449(19) 1 calc R U P A 2
C6R C 0.533(3) 0.8927(12) 0.6891(6) 0.059(9) Uani 0.449(19) 1 d DG U P A 2
H6R H 0.559381 0.890083 0.724046 0.071 Uiso 0.449(19) 1 calc R U P A 2
C7R C 0.201(5) 0.951(2) 0.7063(11) 0.15(2) Uani 0.449(19) 1 d D U P A 2
H7R1 H 0.245125 0.998083 0.717550 0.230 Uiso 0.449(19) 1 calc R U P A 2
H7R2 H 0.188357 0.918562 0.735308 0.230 Uiso 0.449(19) 1 calc R U P A 2
H7R3 H 0.068322 0.954429 0.689419 0.230 Uiso 0.449(19) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.347(10) . ?
C1 N1 1.360(10) . ?
C1 Au1 1.970(8) . ?
C2 C3 1.338(11) . ?
C2 N2 1.383(9) . ?
C2 H2 0.9500 . ?
C3 N1 1.395(9) . ?
C3 C6 1.456(11) . ?
C4 N1 1.445(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N2 1.466(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.347(11) . ?
C6 N3 1.359(9) . ?
C7 N5 1.347(9) . ?
C7 H7 0.9500 . ?
C8 O1 1.418(8) . ?
C8 N5 1.446(9) . ?
C8 C9 1.546(11) . ?
C8 H8 1.0000 . ?
C9 O8 1.447(9) . ?
C9 C10 1.523(10) . ?
C9 H9 1.0000 . ?
C10 O6 1.443(8) . ?
C10 C11 1.516(10) . ?
C10 H10 1.0000 . ?
C11 O4 1.431(8) . ?
C11 C12 1.512(10) . ?
C11 H11 1.0000 . ?
C12 O1 1.424(9) . ?
C12 C13 1.509(10) . ?
C12 H12 1.0000 . ?
C13 O2 1.426(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O3 1.197(11) . ?
C14 O2 1.348(12) . ?
C14 C15 1.432(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O5 1.186(11) . ?
C16 O4 1.366(9) . ?
C16 C17 1.477(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O7 1.177(10) . ?
C18 O6 1.370(9) . ?
C18 C19 1.511(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O9 1.162(10) . ?
C20 O8 1.376(10) . ?
C20 C21 1.466(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N3 N4 1.304(9) . ?
N4 N5 1.340(8) . ?
Cl1 Au1 2.296(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.50(2) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R C7R 1.441(11) . ?
C2R C3R 1.3900 . ?
C2R H2R 0.9500 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C4R H4R 0.9500 . ?
C5R C6R 1.3900 . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
C7R H7R1 0.9800 . ?
C7R H7R2 0.9800 . ?
C7R H7R3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.2(7) . . ?
N2 C1 Au1 126.8(6) . . ?
N1 C1 Au1 127.9(6) . . ?
C3 C2 N2 107.7(7) . . ?
C3 C2 H2 126.1 . . ?
N2 C2 H2 126.1 . . ?
C2 C3 N1 106.3(7) . . ?
C2 C3 C6 129.1(8) . . ?
N1 C3 C6 124.6(8) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N3 108.7(7) . . ?
C7 C6 C3 127.6(8) . . ?
N3 C6 C3 123.6(7) . . ?
N5 C7 C6 104.8(7) . . ?
N5 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
O1 C8 N5 106.4(5) . . ?
O1 C8 C9 107.6(7) . . ?
N5 C8 C9 111.2(6) . . ?
O1 C8 H8 110.5 . . ?
N5 C8 H8 110.5 . . ?
C9 C8 H8 110.5 . . ?
O8 C9 C10 108.7(6) . . ?
O8 C9 C8 107.4(6) . . ?
C10 C9 C8 108.4(6) . . ?
O8 C9 H9 110.7 . . ?
C10 C9 H9 110.7 . . ?
C8 C9 H9 110.7 . . ?
O6 C10 C11 109.9(6) . . ?
O6 C10 C9 105.4(6) . . ?
C11 C10 C9 109.1(6) . . ?
O6 C10 H10 110.8 . . ?
C11 C10 H10 110.8 . . ?
C9 C10 H10 110.8 . . ?
O4 C11 C12 109.3(6) . . ?
O4 C11 C10 107.0(6) . . ?
C12 C11 C10 110.0(6) . . ?
O4 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C10 C11 H11 110.2 . . ?
O1 C12 C13 107.0(6) . . ?
O1 C12 C11 110.2(6) . . ?
C13 C12 C11 113.6(7) . . ?
O1 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C11 C12 H12 108.7 . . ?
O2 C13 C12 107.0(6) . . ?
O2 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
O2 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
O3 C14 O2 121.1(14) . . ?
O3 C14 C15 126.9(13) . . ?
O2 C14 C15 112.0(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 O4 123.6(9) . . ?
O5 C16 C17 127.1(8) . . ?
O4 C16 C17 109.3(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 O6 125.7(9) . . ?
O7 C18 C19 126.7(7) . . ?
O6 C18 C19 107.6(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C20 O8 124.7(10) . . ?
O9 C20 C21 126.4(9) . . ?
O8 C20 C21 108.8(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C3 110.3(7) . . ?
C1 N1 C4 122.8(7) . . ?
C3 N1 C4 126.8(7) . . ?
C1 N2 C2 110.5(7) . . ?
C1 N2 C5 124.9(7) . . ?
C2 N2 C5 124.7(7) . . ?
N4 N3 C6 108.8(6) . . ?
N3 N4 N5 107.0(7) . . ?
N4 N5 C7 110.7(7) . . ?
N4 N5 C8 118.6(7) . . ?
C7 N5 C8 130.4(7) . . ?
C8 O1 C12 111.7(5) . . ?
C14 O2 C13 117.1(8) . . ?
C16 O4 C11 117.9(7) . . ?
C18 O6 C10 116.7(7) . . ?
C20 O8 C9 116.5(7) . . ?
C1 Au1 Cl1 179.6(3) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 127.6(15) . . ?
C6S C1S C7S 112.4(15) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R C7R 118.9(8) . . ?
C6R C1R C7R 121.1(8) . . ?
C3R C2R C1R 120.0 . . ?
C3R C2R H2R 120.0 . . ?
C1R C2R H2R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C1R C7R H7R1 109.5 . . ?
C1R C7R H7R2 109.5 . . ?
H7R1 C7R H7R2 109.5 . . ?
C1R C7R H7R3 109.5 . . ?
H7R1 C7R H7R3 109.5 . . ?
H7R2 C7R H7R3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 0.4(8) . . . . ?
N2 C2 C3 C6 178.0(8) . . . . ?
C2 C3 C6 C7 -28.9(14) . . . . ?
N1 C3 C6 C7 148.4(8) . . . . ?
C2 C3 C6 N3 147.2(9) . . . . ?
N1 C3 C6 N3 -35.5(12) . . . . ?
N3 C6 C7 N5 -0.1(9) . . . . ?
C3 C6 C7 N5 176.5(7) . . . . ?
O1 C8 C9 O8 178.8(5) . . . . ?
N5 C8 C9 O8 -65.1(8) . . . . ?
O1 C8 C9 C10 61.5(7) . . . . ?
N5 C8 C9 C10 177.6(7) . . . . ?
O8 C9 C10 O6 68.7(7) . . . . ?
C8 C9 C10 O6 -174.8(6) . . . . ?
O8 C9 C10 C11 -173.4(6) . . . . ?
C8 C9 C10 C11 -56.8(8) . . . . ?
O6 C10 C11 O4 -71.7(7) . . . . ?
C9 C10 C11 O4 173.2(6) . . . . ?
O6 C10 C11 C12 169.7(6) . . . . ?
C9 C10 C11 C12 54.6(8) . . . . ?
O4 C11 C12 O1 -174.0(6) . . . . ?
C10 C11 C12 O1 -56.8(8) . . . . ?
O4 C11 C12 C13 66.0(8) . . . . ?
C10 C11 C12 C13 -176.8(7) . . . . ?
O1 C12 C13 O2 -61.9(8) . . . . ?
C11 C12 C13 O2 60.0(9) . . . . ?
N2 C1 N1 C3 1.6(9) . . . . ?
Au1 C1 N1 C3 177.4(5) . . . . ?
N2 C1 N1 C4 179.6(7) . . . . ?
Au1 C1 N1 C4 -4.7(11) . . . . ?
C2 C3 N1 C1 -1.3(9) . . . . ?
C6 C3 N1 C1 -179.1(7) . . . . ?
C2 C3 N1 C4 -179.1(7) . . . . ?
C6 C3 N1 C4 3.1(12) . . . . ?
N1 C1 N2 C2 -1.4(9) . . . . ?
Au1 C1 N2 C2 -177.2(6) . . . . ?
N1 C1 N2 C5 178.6(7) . . . . ?
Au1 C1 N2 C5 2.8(11) . . . . ?
C3 C2 N2 C1 0.7(9) . . . . ?
C3 C2 N2 C5 -179.3(7) . . . . ?
C7 C6 N3 N4 0.9(10) . . . . ?
C3 C6 N3 N4 -175.8(7) . . . . ?
C6 N3 N4 N5 -1.4(9) . . . . ?
N3 N4 N5 C7 1.4(9) . . . . ?
N3 N4 N5 C8 176.0(6) . . . . ?
C6 C7 N5 N4 -0.8(9) . . . . ?
C6 C7 N5 C8 -174.6(7) . . . . ?
O1 C8 N5 N4 -103.2(8) . . . . ?
C9 C8 N5 N4 139.9(7) . . . . ?
O1 C8 N5 C7 70.2(10) . . . . ?
C9 C8 N5 C7 -46.7(10) . . . . ?
N5 C8 O1 C12 175.3(6) . . . . ?
C9 C8 O1 C12 -65.5(7) . . . . ?
C13 C12 O1 C8 -172.4(7) . . . . ?
C11 C12 O1 C8 63.7(8) . . . . ?
O3 C14 O2 C13 -6.0(15) . . . . ?
C15 C14 O2 C13 171.9(9) . . . . ?
C12 C13 O2 C14 -153.3(8) . . . . ?
O5 C16 O4 C11 -4.3(10) . . . . ?
C17 C16 O4 C11 173.0(7) . . . . ?
C12 C11 O4 C16 -104.9(7) . . . . ?
C10 C11 O4 C16 136.0(6) . . . . ?
O7 C18 O6 C10 -8.7(12) . . . . ?
C19 C18 O6 C10 171.7(6) . . . . ?
C11 C10 O6 C18 118.4(7) . . . . ?
C9 C10 O6 C18 -124.2(7) . . . . ?
O9 C20 O8 C9 1.6(13) . . . . ?
C21 C20 O8 C9 -176.7(7) . . . . ?
C10 C9 O8 C20 -129.5(7) . . . . ?
C8 C9 O8 C20 113.4(7) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 178.8(17) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -178.9(14) . . . . ?
C6R C1R C2R C3R 0.0 . . . . ?
C7R C1R C2R C3R 178(3) . . . . ?
C1R C2R C3R C4R 0.0 . . . . ?
C2R C3R C4R C5R 0.0 . . . . ?
C3R C4R C5R C6R 0.0 . . . . ?
C4R C5R C6R C1R 0.0 . . . . ?
C2R C1R C6R C5R 0.0 . . . . ?
C7R C1R C6R C5R -178(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4A O3 0.98 2.55 3.358(12) 139.5 4_546 yes
C11 H11 N4 1.00 2.63 3.519(10) 148.3 1_655 yes
C12 H12 O5 1.00 2.42 3.116(10) 126.3 1_455 yes
C17 H17C Cl1 0.98 2.80 3.734(9) 158.9 4_556 yes
C19 H19A O4 0.98 2.57 3.274(10) 128.9 3_567 yes

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.117



