# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_sust_3314_0ma
_database_code_depnum_ccdc_archive 'CCDC 2158125'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H34 Au Cl N2 O)'
_chemical_formula_sum            'C82 H68 Au2 Cl2 N4 O2'
_chemical_formula_weight         1606.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   26.499(4)
_cell_length_b                   11.4792(15)
_cell_length_c                   22.902(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.026(4)
_cell_angle_gamma                90
_cell_volume                     6880.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.300
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0871 after correction.
The Ratio of minimum to maximum transmission is 0.8262.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            179149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7737
_reflns_number_total             12126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+13.3639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C34(H34), C4(H4), C58(H58)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C11(H11), C13(H13), C15(H15), C22(H22), C25(H25),
 C28(H28), C29(H29), C31(H31), C36(H36), C41(H41), C43(H43), C44(H44), C49(H49),
  C55(H55), C59(H59), C61(H61), C64(H64), C65(H65), C68(H68), C70(H70),
 C75(H75), C77(H77), C78(H78), C5(H5), C9(H9), C17(H17), C19(H19), C23(H23),
 C33(H33), C35(H35), C38(H38), C39(H39), C40(H40), C47(H47), C51(H51), C52(H52),
  C53(H53), C57(H57), C63(H63), C66(H66), C67(H67), C69(H69), C71(H71),
 C73(H73), C74(H74), C79(H79), C80(H80), C81(H81), C82(H82)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.36507(2) 0.79074(2) 0.36220(2) 0.04366(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35721(9) 0.9046(2) 0.44272(9) 0.0812(7) Uani 1 1 d . . . . .
O2 O 0.50203(18) 0.3316(4) 0.4711(2) 0.0560(14) Uani 1 1 d . . . . .
N1 N 0.39402(19) 0.5945(4) 0.2907(2) 0.0362(13) Uani 1 1 d . . . . .
N4 N 0.3936(2) 0.5511(5) 0.2339(2) 0.0415(14) Uani 1 1 d . . . . .
C1 C 0.3556(2) 0.7261(6) 0.2301(3) 0.0381(16) Uani 1 1 d . . . . .
C2 C 0.2919(4) 0.1646(9) 0.2244(4) 0.089(3) Uani 1 1 d . . . . .
H2 H 0.281043 0.106658 0.196866 0.107 Uiso 1 1 calc R U . . .
C3 C 0.3391(3) 0.7303(8) 0.1081(3) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.333374 0.734211 0.067003 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3388(2) 0.4336(6) 0.3524(3) 0.0378(16) Uani 1 1 d . . . . .
H6 H 0.326073 0.506217 0.332933 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3426(3) 0.2235(7) 0.3151(4) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.365952 0.204944 0.348429 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4226(2) 0.5324(5) 0.3403(3) 0.0296(15) Uani 1 1 d . . . . .
C10 C 0.4736(2) 0.5588(5) 0.3574(3) 0.0348(16) Uani 1 1 d . . . . .
C11 C 0.2632(3) 0.4301(10) 0.5050(3) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.246048 0.432480 0.537407 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3243(3) 0.3361(6) 0.3066(3) 0.0417(17) Uani 1 1 d . . . . .
C13 C 0.5925(3) 0.6940(7) 0.3724(3) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.602260 0.640713 0.345661 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3703(2) 0.6326(6) 0.1965(3) 0.0402(17) Uani 1 1 d . . . . .
C15 C 0.2742(3) 0.2743(9) 0.2154(4) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.251287 0.292314 0.181474 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4136(3) 0.4395(6) 0.2199(3) 0.0509(19) Uani 1 1 d . . . . .
H16A H 0.431431 0.404568 0.255335 0.076 Uiso 1 1 calc R U . . .
H16B H 0.436691 0.449719 0.191968 0.076 Uiso 1 1 calc R U . . .
H16C H 0.385933 0.389723 0.203177 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3967(2) 0.4485(5) 0.3691(3) 0.0349(16) Uani 1 1 d . . . . .
C22 C 0.5015(2) 0.4929(5) 0.4027(3) 0.0351(16) Uani 1 1 d . . . . .
H22 H 0.535906 0.508849 0.415166 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3715(2) 0.6999(6) 0.2901(3) 0.0377(16) Uani 1 1 d . . . . .
C25 C 0.3616(3) 0.6340(7) 0.1343(3) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.370833 0.571600 0.112333 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5414(3) 0.7172(6) 0.3716(3) 0.0442(17) Uani 1 1 d . . . . .
C27 C 0.5559(3) 0.3404(7) 0.4862(3) 0.061(2) Uani 1 1 d . . . . .
H27A H 0.571170 0.335623 0.450975 0.091 Uiso 1 1 calc R U . . .
H27B H 0.568311 0.277884 0.512402 0.091 Uiso 1 1 calc R U . . .
H27C H 0.564531 0.413604 0.505450 0.091 Uiso 1 1 calc R U . . .
C28 C 0.5414(3) 0.5221(6) 0.2640(3) 0.0470(18) Uani 1 1 d . . . . .
H28 H 0.551494 0.474823 0.296714 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5110(3) 0.6575(8) 0.1655(3) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.500039 0.702668 0.132164 0.078 Uiso 1 1 calc R U . . .
C30 C 0.3137(2) 0.4233(6) 0.4072(3) 0.0385(16) Uani 1 1 d . . . . .
C31 C 0.6296(3) 0.7489(8) 0.4125(4) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.663927 0.730767 0.413165 0.091 Uiso 1 1 calc R U . . .
C34 C 0.4996(2) 0.6583(6) 0.3291(3) 0.0389(17) Uani 1 1 d . . . . .
H34 H 0.473044 0.717786 0.319679 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3148(3) 0.5220(7) 0.4429(3) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.333032 0.586973 0.433797 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5386(3) 0.5583(8) 0.1609(4) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.547117 0.536355 0.124547 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5285(3) 0.7987(7) 0.4105(3) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.494233 0.816238 0.410467 0.072 Uiso 1 1 calc R U . . .
C44 C 0.2874(3) 0.3281(7) 0.4224(3) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.286420 0.260544 0.399829 0.068 Uiso 1 1 calc R U . . .
C49 C 0.3316(3) 0.8240(6) 0.2009(3) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.321227 0.886016 0.222300 0.066 Uiso 1 1 calc R U . . .
C55 C 0.2900(3) 0.5262(8) 0.4905(3) 0.070(2) Uani 1 1 d . . . . .
H55 H 0.291035 0.593607 0.513205 0.084 Uiso 1 1 calc R U . . .
C56 C 0.5138(2) 0.6237(6) 0.2702(3) 0.0388(17) Uani 1 1 d . . . . .
C59 C 0.6160(4) 0.8288(8) 0.4507(4) 0.083(3) Uani 1 1 d . . . . .
H59 H 0.641067 0.865547 0.477408 0.100 Uiso 1 1 calc R U . . .
C61 C 0.3239(3) 0.8261(7) 0.1408(3) 0.069(2) Uani 1 1 d . . . . .
H61 H 0.308543 0.890627 0.120875 0.083 Uiso 1 1 calc R U . . .
C64 C 0.4253(3) 0.3851(6) 0.4131(3) 0.0411(17) Uani 1 1 d . . . . .
H64 H 0.409335 0.328563 0.432852 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2621(3) 0.3312(8) 0.4713(4) 0.074(3) Uani 1 1 d . . . . .
H65 H 0.244462 0.265933 0.481186 0.089 Uiso 1 1 calc R U . . .
C68 C 0.5538(3) 0.4914(7) 0.2100(4) 0.059(2) Uani 1 1 d . . . . .
H68 H 0.572752 0.424124 0.206810 0.071 Uiso 1 1 calc R U . . .
C70 C 0.2901(3) 0.3606(7) 0.2570(3) 0.058(2) Uani 1 1 d . . . . .
H70 H 0.277397 0.435893 0.250855 0.070 Uiso 1 1 calc R U . . .
C75 C 0.3259(3) 0.1386(8) 0.2738(4) 0.090(3) Uani 1 1 d . . . . .
H75 H 0.338002 0.062790 0.279838 0.108 Uiso 1 1 calc R U . . .
C76 C 0.4775(3) 0.4027(6) 0.4292(3) 0.0414(17) Uani 1 1 d . . . . .
C77 C 0.5657(4) 0.8557(8) 0.4501(4) 0.077(3) Uani 1 1 d . . . . .
H77 H 0.556375 0.911421 0.475876 0.092 Uiso 1 1 calc R U . . .
C78 C 0.4994(3) 0.6904(6) 0.2201(3) 0.052(2) Uani 1 1 d . . . . .
H78 H 0.481477 0.759151 0.223103 0.063 Uiso 1 1 calc R U . . .
Au2 Au 0.14856(2) 1.07474(3) 0.14618(2) 0.05523(10) Uani 1 1 d . . . . .
Cl2 Cl 0.15603(9) 1.1962(2) 0.06792(10) 0.0861(7) Uani 1 1 d . . . . .
O1 O 0.01155(19) 0.6197(4) 0.0350(2) 0.0521(13) Uani 1 1 d . . . . .
N2 N 0.1144(2) 0.8847(5) 0.2187(2) 0.0422(14) Uani 1 1 d . . . . .
N3 N 0.1081(2) 0.8528(6) 0.2759(2) 0.0515(16) Uani 1 1 d . . . . .
C4 C 0.1727(2) 0.7193(6) 0.1592(3) 0.0453(18) Uani 1 1 d . . . . .
H4 H 0.187213 0.797598 0.165585 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0871(5) 1.1141(11) 0.0359(5) 0.121(4) Uani 1 1 d . . . . .
H5 H -0.107100 1.151631 0.004447 0.146 Uiso 1 1 calc R U . . .
C9 C 0.2268(3) 0.6523(10) 0.3200(4) 0.078(3) Uani 1 1 d . . . . .
H9 H 0.248382 0.686733 0.351122 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2221(4) 0.6900(11) 0.0134(4) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.224265 0.736665 -0.019291 0.100 Uiso 1 1 calc R U . . .
C19 C 0.1744(3) 1.1215(8) 0.3051(4) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.188300 1.177774 0.283147 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1152(3) 0.7371(6) 0.1407(3) 0.0418(18) Uani 1 1 d . . . . .
C21 C 0.1307(3) 0.9356(8) 0.3121(3) 0.057(2) Uani 1 1 d . . . . .
C23 C -0.0648(3) 0.7775(7) 0.2796(3) 0.064(2) Uani 1 1 d . . . . .
H23 H -0.085829 0.712287 0.278444 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1847(3) 0.6579(7) 0.2182(3) 0.0508(19) Uani 1 1 d . . . . .
C33 C -0.0780(3) 0.9857(8) 0.1170(3) 0.068(2) Uani 1 1 d . . . . .
H33 H -0.093024 0.935446 0.141145 0.082 Uiso 1 1 calc R U . . .
C35 C 0.2357(4) 0.5089(10) 0.0634(5) 0.100(3) Uani 1 1 d . . . . .
H35 H 0.247072 0.432207 0.064407 0.120 Uiso 1 1 calc R U . . .
C37 C -0.0422(3) 0.6322(8) 0.0174(4) 0.082(3) Uani 1 1 d . . . . .
H37A H -0.054454 0.571579 -0.010108 0.123 Uiso 1 1 calc R U . . .
H37B H -0.049282 0.706697 -0.001175 0.123 Uiso 1 1 calc R U . . .
H37C H -0.058989 0.626804 0.051459 0.123 Uiso 1 1 calc R U . . .
C38 C -0.0048(3) 0.9716(6) 0.2824(3) 0.051(2) Uani 1 1 d . . . . .
H38 H 0.015286 1.038269 0.283693 0.061 Uiso 1 1 calc R U . . .
C39 C -0.1087(4) 1.0399(10) 0.0690(4) 0.090(3) Uani 1 1 d . . . . .
H39 H -0.143488 1.024076 0.060573 0.108 Uiso 1 1 calc R U . . .
C40 C 0.0101(3) 0.7758(6) 0.1051(3) 0.0425(17) Uani 1 1 d . . . . .
H40 H -0.024494 0.788782 0.092331 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1974(3) 0.6669(7) 0.1098(3) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.0861(3) 0.7429(6) 0.2915(3) 0.060(2) Uani 1 1 d . . . . .
H45A H 0.070291 0.704140 0.256177 0.090 Uiso 1 1 calc R U . . .
H45B H 0.060966 0.757852 0.316511 0.090 Uiso 1 1 calc R U . . .
H45C H 0.112593 0.694306 0.312071 0.090 Uiso 1 1 calc R U . . .
C46 C 0.1400(3) 0.9864(7) 0.2177(3) 0.0503(19) Uani 1 1 d . . . . .
C47 C -0.0547(3) 0.8425(8) 0.3309(4) 0.073(3) Uani 1 1 d . . . . .
H47 H -0.068407 0.820723 0.364187 0.087 Uiso 1 1 calc R U . . .
C48 C 0.0876(3) 0.8198(6) 0.1689(3) 0.0377(17) Uani 1 1 d . . . . .
C50 C -0.0268(3) 1.0052(6) 0.1289(3) 0.0435(18) Uani 1 1 d . . . . .
C51 C -0.0247(3) 0.9380(8) 0.3323(3) 0.069(2) Uani 1 1 d . . . . .
H51 H -0.017377 0.981373 0.366917 0.083 Uiso 1 1 calc R U . . .
C52 C 0.0871(3) 0.6729(6) 0.0959(3) 0.0417(18) Uani 1 1 d . . . . .
H52 H 0.103538 0.616517 0.076561 0.050 Uiso 1 1 calc R U . . .
C53 C 0.2152(3) 0.5542(8) 0.1108(4) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.213516 0.507691 0.143651 0.094 Uiso 1 1 calc R U . . .
C54 C 0.1507(3) 1.0202(7) 0.2778(3) 0.053(2) Uani 1 1 d . . . . .
C57 C 0.2391(4) 0.5773(12) 0.0153(5) 0.097(4) Uani 1 1 d . . . . .
H57 H 0.252961 0.546969 -0.016298 0.116 Uiso 1 1 calc R U . . .
C58 C 0.0096(2) 0.9441(5) 0.1769(3) 0.0391(17) Uani 1 1 d . . . . .
H58 H 0.036268 1.000883 0.191464 0.047 Uiso 1 1 calc R U . . .
C60 C -0.0144(3) 0.9074(6) 0.2303(3) 0.0412(17) Uani 1 1 d . . . . .
C62 C 0.0354(3) 0.6903(6) 0.0791(3) 0.0421(17) Uani 1 1 d . . . . .
C63 C 0.1335(3) 0.9484(9) 0.3739(4) 0.079(3) Uani 1 1 d . . . . .
H63 H 0.120705 0.892063 0.396758 0.094 Uiso 1 1 calc R U . . .
C66 C 0.1624(3) 0.5507(7) 0.2281(4) 0.059(2) Uani 1 1 d . . . . .
H66 H 0.140285 0.515788 0.197572 0.071 Uiso 1 1 calc R U . . .
C67 C 0.1560(4) 1.0476(11) 0.3981(4) 0.100(4) Uani 1 1 d . . . . .
H67 H 0.158228 1.058961 0.438664 0.120 Uiso 1 1 calc R U . . .
C69 C 0.1759(4) 1.1335(10) 0.3643(5) 0.096(3) Uani 1 1 d . . . . .
H69 H 0.190569 1.200048 0.383023 0.116 Uiso 1 1 calc R U . . .
C71 C 0.2043(4) 0.5478(10) 0.3281(4) 0.086(3) Uani 1 1 d . . . . .
H71 H 0.210578 0.511664 0.364813 0.103 Uiso 1 1 calc R U . . .
C72 C 0.0366(2) 0.8433(5) 0.1509(3) 0.0364(16) Uani 1 1 d . . . . .
C73 C 0.1726(4) 0.4957(9) 0.2824(5) 0.083(3) Uani 1 1 d . . . . .
H73 H 0.158106 0.423594 0.287921 0.100 Uiso 1 1 calc R U . . .
C74 C -0.0443(3) 0.8081(6) 0.2306(3) 0.0501(19) Uani 1 1 d . . . . .
H74 H -0.050377 0.761653 0.196946 0.060 Uiso 1 1 calc R U . . .
C79 C -0.0067(4) 1.0819(9) 0.0933(4) 0.102(4) Uani 1 1 d . . . . .
H79 H 0.028117 1.098156 0.100358 0.122 Uiso 1 1 calc R U . . .
C80 C 0.2174(3) 0.7078(8) 0.2652(3) 0.067(2) Uani 1 1 d . . . . .
H80 H 0.233054 0.778615 0.259919 0.080 Uiso 1 1 calc R U . . .
C81 C -0.0375(6) 1.1353(13) 0.0472(5) 0.159(6) Uani 1 1 d . . . . .
H81 H -0.023081 1.187406 0.023441 0.191 Uiso 1 1 calc R U . . .
C82 C 0.2018(3) 0.7331(8) 0.0610(4) 0.067(2) Uani 1 1 d . . . . .
H82 H 0.190557 0.809950 0.059918 0.080 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 Cl1 2.2958(19) . ?
Au1 C24 1.984(6) . ?
O2 C27 1.417(8) . ?
O2 C76 1.348(7) . ?
N1 N4 1.392(6) . ?
N1 C8 1.450(7) . ?
N1 C24 1.347(7) . ?
N4 C14 1.349(8) . ?
N4 C16 1.442(7) . ?
C1 C14 1.411(9) . ?
C1 C24 1.404(8) . ?
C1 C49 1.407(9) . ?
C2 H2 0.9300 . ?
C2 C15 1.349(12) . ?
C2 C75 1.365(12) . ?
C3 H3 0.9300 . ?
C3 C25 1.351(10) . ?
C3 C61 1.424(10) . ?
C6 H6 0.9800 . ?
C6 C12 1.539(9) . ?
C6 C18 1.531(8) . ?
C6 C30 1.515(8) . ?
C7 H7 0.9300 . ?
C7 C12 1.383(10) . ?
C7 C75 1.380(10) . ?
C8 C10 1.381(8) . ?
C8 C18 1.406(8) . ?
C10 C22 1.397(8) . ?
C10 C34 1.530(8) . ?
C11 H11 0.9300 . ?
C11 C55 1.379(11) . ?
C11 C65 1.370(11) . ?
C12 C70 1.368(9) . ?
C13 H13 0.9300 . ?
C13 C26 1.378(9) . ?
C13 C31 1.388(10) . ?
C14 C25 1.407(9) . ?
C15 H15 0.9300 . ?
C15 C70 1.393(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C64 1.372(8) . ?
C22 H22 0.9300 . ?
C22 C76 1.403(8) . ?
C25 H25 0.9300 . ?
C26 C34 1.514(9) . ?
C26 C43 1.371(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C56 1.395(9) . ?
C28 C68 1.374(9) . ?
C29 H29 0.9300 . ?
C29 C41 1.367(11) . ?
C29 C78 1.386(9) . ?
C30 C36 1.395(9) . ?
C30 C44 1.370(9) . ?
C31 H31 0.9300 . ?
C31 C59 1.355(12) . ?
C34 H34 0.9800 . ?
C34 C56 1.511(8) . ?
C36 H36 0.9300 . ?
C36 C55 1.360(9) . ?
C41 H41 0.9300 . ?
C41 C68 1.370(10) . ?
C43 H43 0.9300 . ?
C43 C77 1.393(10) . ?
C44 H44 0.9300 . ?
C44 C65 1.393(10) . ?
C49 H49 0.9300 . ?
C49 C61 1.360(9) . ?
C55 H55 0.9300 . ?
C56 C78 1.382(9) . ?
C59 H59 0.9300 . ?
C59 C77 1.367(12) . ?
C61 H61 0.9300 . ?
C64 H64 0.9300 . ?
C64 C76 1.387(9) . ?
C65 H65 0.9300 . ?
C68 H68 0.9300 . ?
C70 H70 0.9300 . ?
C75 H75 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
Au2 Cl2 2.304(2) . ?
Au2 C46 1.969(7) . ?
O1 C37 1.425(8) . ?
O1 C62 1.369(7) . ?
N2 N3 1.395(7) . ?
N2 C46 1.352(8) . ?
N2 C48 1.450(8) . ?
N3 C21 1.339(9) . ?
N3 C45 1.458(8) . ?
C4 H4 0.9800 . ?
C4 C20 1.528(9) . ?
C4 C32 1.514(9) . ?
C4 C42 1.517(9) . ?
C5 H5 0.9300 . ?
C5 C39 1.328(13) . ?
C5 C81 1.323(14) . ?
C9 H9 0.9300 . ?
C9 C71 1.364(12) . ?
C9 C80 1.394(10) . ?
C17 H17 0.9300 . ?
C17 C57 1.368(13) . ?
C17 C82 1.382(11) . ?
C19 H19 0.9300 . ?
C19 C54 1.419(10) . ?
C19 C69 1.358(11) . ?
C20 C48 1.415(9) . ?
C20 C52 1.383(9) . ?
C21 C54 1.405(10) . ?
C21 C63 1.411(10) . ?
C23 H23 0.9300 . ?
C23 C47 1.381(10) . ?
C23 C74 1.369(9) . ?
C32 C66 1.398(10) . ?
C32 C80 1.393(10) . ?
C33 H33 0.9300 . ?
C33 C39 1.406(11) . ?
C33 C50 1.361(10) . ?
C35 H35 0.9300 . ?
C35 C53 1.387(11) . ?
C35 C57 1.367(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C51 1.387(10) . ?
C38 C60 1.390(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C62 1.375(9) . ?
C40 C72 1.401(8) . ?
C42 C53 1.376(10) . ?
C42 C82 1.371(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C54 1.415(9) . ?
C47 H47 0.9300 . ?
C47 C51 1.351(11) . ?
C48 C72 1.377(8) . ?
C50 C58 1.517(9) . ?
C50 C79 1.362(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C62 1.379(9) . ?
C53 H53 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9800 . ?
C58 C60 1.525(9) . ?
C58 C72 1.528(8) . ?
C60 C74 1.388(9) . ?
C63 H63 0.9300 . ?
C63 C67 1.362(12) . ?
C66 H66 0.9300 . ?
C66 C73 1.383(10) . ?
C67 H67 0.9300 . ?
C67 C69 1.407(13) . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C71 C73 1.371(12) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C79 H79 0.9300 . ?
C79 C81 1.373(12) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 H82 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
C24 Au1 Cl1 177.00(19) . . ?
C76 O2 C27 119.0(5) . . ?
N4 N1 C8 118.9(5) . . ?
C24 N1 N4 111.9(5) . . ?
C24 N1 C8 128.8(5) . . ?
N1 N4 C16 125.2(5) . . ?
C14 N4 N1 106.3(5) . . ?
C14 N4 C16 128.6(6) . . ?
C24 C1 C14 107.7(6) . . ?
C24 C1 C49 132.8(7) . . ?
C49 C1 C14 119.4(6) . . ?
C15 C2 H2 120.0 . . ?
C15 C2 C75 120.0(8) . . ?
C75 C2 H2 120.0 . . ?
C25 C3 H3 118.7 . . ?
C25 C3 C61 122.6(7) . . ?
C61 C3 H3 118.7 . . ?
C12 C6 H6 106.2 . . ?
C18 C6 H6 106.2 . . ?
C18 C6 C12 112.6(5) . . ?
C30 C6 H6 106.2 . . ?
C30 C6 C12 114.4(5) . . ?
C30 C6 C18 110.7(5) . . ?
C12 C7 H7 120.1 . . ?
C75 C7 H7 120.1 . . ?
C75 C7 C12 119.8(8) . . ?
C10 C8 N1 118.8(5) . . ?
C10 C8 C18 123.0(6) . . ?
C18 C8 N1 118.2(5) . . ?
C8 C10 C22 118.2(6) . . ?
C8 C10 C34 122.0(6) . . ?
C22 C10 C34 119.8(6) . . ?
C55 C11 H11 120.2 . . ?
C65 C11 H11 120.2 . . ?
C65 C11 C55 119.6(8) . . ?
C7 C12 C6 122.7(7) . . ?
C70 C12 C6 118.6(7) . . ?
C70 C12 C7 118.6(7) . . ?
C26 C13 H13 119.5 . . ?
C26 C13 C31 120.9(8) . . ?
C31 C13 H13 119.5 . . ?
N4 C14 C1 108.7(6) . . ?
N4 C14 C25 129.5(7) . . ?
C25 C14 C1 121.8(7) . . ?
C2 C15 H15 120.1 . . ?
C2 C15 C70 119.9(8) . . ?
C70 C15 H15 120.1 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C18 C6 120.1(6) . . ?
C64 C18 C6 122.9(6) . . ?
C64 C18 C8 117.0(6) . . ?
C10 C22 H22 120.1 . . ?
C10 C22 C76 119.8(6) . . ?
C76 C22 H22 120.1 . . ?
N1 C24 Au1 123.9(4) . . ?
N1 C24 C1 105.5(6) . . ?
C1 C24 Au1 130.5(5) . . ?
C3 C25 C14 116.8(7) . . ?
C3 C25 H25 121.6 . . ?
C14 C25 H25 121.6 . . ?
C13 C26 C34 122.7(7) . . ?
C43 C26 C13 117.9(7) . . ?
C43 C26 C34 119.4(7) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C56 C28 H28 119.7 . . ?
C68 C28 H28 119.7 . . ?
C68 C28 C56 120.6(7) . . ?
C41 C29 H29 120.2 . . ?
C41 C29 C78 119.5(8) . . ?
C78 C29 H29 120.2 . . ?
C36 C30 C6 116.8(6) . . ?
C44 C30 C6 125.5(6) . . ?
C44 C30 C36 117.6(6) . . ?
C13 C31 H31 119.9 . . ?
C59 C31 C13 120.2(9) . . ?
C59 C31 H31 119.9 . . ?
C10 C34 H34 104.9 . . ?
C26 C34 C10 113.2(5) . . ?
C26 C34 H34 104.9 . . ?
C56 C34 C10 112.0(5) . . ?
C56 C34 C26 115.6(5) . . ?
C56 C34 H34 104.9 . . ?
C30 C36 H36 119.0 . . ?
C55 C36 C30 122.1(7) . . ?
C55 C36 H36 119.0 . . ?
C29 C41 H41 120.1 . . ?
C29 C41 C68 119.7(7) . . ?
C68 C41 H41 120.1 . . ?
C26 C43 H43 119.3 . . ?
C26 C43 C77 121.3(8) . . ?
C77 C43 H43 119.3 . . ?
C30 C44 H44 119.6 . . ?
C30 C44 C65 120.8(7) . . ?
C65 C44 H44 119.6 . . ?
C1 C49 H49 120.7 . . ?
C61 C49 C1 118.7(7) . . ?
C61 C49 H49 120.7 . . ?
C11 C55 H55 120.1 . . ?
C36 C55 C11 119.7(8) . . ?
C36 C55 H55 120.1 . . ?
C28 C56 C34 121.2(6) . . ?
C78 C56 C28 117.4(6) . . ?
C78 C56 C34 121.4(6) . . ?
C31 C59 H59 119.9 . . ?
C31 C59 C77 120.3(9) . . ?
C77 C59 H59 119.9 . . ?
C3 C61 H61 119.7 . . ?
C49 C61 C3 120.6(7) . . ?
C49 C61 H61 119.7 . . ?
C18 C64 H64 119.0 . . ?
C18 C64 C76 122.1(6) . . ?
C76 C64 H64 119.0 . . ?
C11 C65 C44 120.2(8) . . ?
C11 C65 H65 119.9 . . ?
C44 C65 H65 119.9 . . ?
C28 C68 H68 119.5 . . ?
C41 C68 C28 120.9(8) . . ?
C41 C68 H68 119.5 . . ?
C12 C70 C15 120.8(8) . . ?
C12 C70 H70 119.6 . . ?
C15 C70 H70 119.6 . . ?
C2 C75 C7 120.8(9) . . ?
C2 C75 H75 119.6 . . ?
C7 C75 H75 119.6 . . ?
O2 C76 C22 123.7(6) . . ?
O2 C76 C64 116.7(6) . . ?
C64 C76 C22 119.6(6) . . ?
C43 C77 H77 120.3 . . ?
C59 C77 C43 119.3(9) . . ?
C59 C77 H77 120.3 . . ?
C29 C78 H78 119.1 . . ?
C56 C78 C29 121.8(7) . . ?
C56 C78 H78 119.1 . . ?
C46 Au2 Cl2 173.6(2) . . ?
C62 O1 C37 118.3(5) . . ?
N3 N2 C48 119.2(5) . . ?
C46 N2 N3 112.1(5) . . ?
C46 N2 C48 128.0(6) . . ?
N2 N3 C45 124.6(6) . . ?
C21 N3 N2 106.8(6) . . ?
C21 N3 C45 128.3(6) . . ?
C20 C4 H4 105.7 . . ?
C32 C4 H4 105.7 . . ?
C32 C4 C20 111.7(5) . . ?
C32 C4 C42 115.3(6) . . ?
C42 C4 H4 105.7 . . ?
C42 C4 C20 112.1(6) . . ?
C39 C5 H5 119.7 . . ?
C81 C5 H5 119.7 . . ?
C81 C5 C39 120.6(10) . . ?
C71 C9 H9 119.9 . . ?
C71 C9 C80 120.2(9) . . ?
C80 C9 H9 119.9 . . ?
C57 C17 H17 120.6 . . ?
C57 C17 C82 118.7(9) . . ?
C82 C17 H17 120.6 . . ?
C54 C19 H19 121.1 . . ?
C69 C19 H19 121.1 . . ?
C69 C19 C54 117.8(9) . . ?
C48 C20 C4 121.8(6) . . ?
C52 C20 C4 122.1(6) . . ?
C52 C20 C48 116.1(6) . . ?
N3 C21 C54 108.3(7) . . ?
N3 C21 C63 130.0(9) . . ?
C54 C21 C63 121.6(8) . . ?
C47 C23 H23 119.7 . . ?
C74 C23 H23 119.7 . . ?
C74 C23 C47 120.5(8) . . ?
C66 C32 C4 121.3(7) . . ?
C80 C32 C4 121.1(7) . . ?
C80 C32 C66 117.6(7) . . ?
C39 C33 H33 119.4 . . ?
C50 C33 H33 119.4 . . ?
C50 C33 C39 121.3(8) . . ?
C53 C35 H35 120.1 . . ?
C57 C35 H35 120.1 . . ?
C57 C35 C53 119.9(10) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C51 C38 H38 119.4 . . ?
C51 C38 C60 121.1(7) . . ?
C60 C38 H38 119.4 . . ?
C5 C39 C33 118.9(9) . . ?
C5 C39 H39 120.6 . . ?
C33 C39 H39 120.6 . . ?
C62 C40 H40 120.0 . . ?
C62 C40 C72 119.9(6) . . ?
C72 C40 H40 120.0 . . ?
C53 C42 C4 123.2(7) . . ?
C82 C42 C4 119.3(7) . . ?
C82 C42 C53 117.5(8) . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 Au2 125.6(5) . . ?
N2 C46 C54 104.2(6) . . ?
C54 C46 Au2 129.5(6) . . ?
C23 C47 H47 120.2 . . ?
C51 C47 C23 119.7(8) . . ?
C51 C47 H47 120.2 . . ?
C20 C48 N2 118.6(6) . . ?
C72 C48 N2 118.1(6) . . ?
C72 C48 C20 123.3(6) . . ?
C33 C50 C58 124.7(7) . . ?
C33 C50 C79 117.3(7) . . ?
C79 C50 C58 118.0(7) . . ?
C38 C51 H51 119.9 . . ?
C47 C51 C38 120.2(8) . . ?
C47 C51 H51 119.9 . . ?
C20 C52 H52 119.1 . . ?
C62 C52 C20 121.7(6) . . ?
C62 C52 H52 119.1 . . ?
C35 C53 H53 119.5 . . ?
C42 C53 C35 121.0(9) . . ?
C42 C53 H53 119.5 . . ?
C21 C54 C19 119.9(7) . . ?
C21 C54 C46 108.6(7) . . ?
C46 C54 C19 131.4(8) . . ?
C17 C57 H57 119.8 . . ?
C35 C57 C17 120.4(10) . . ?
C35 C57 H57 119.8 . . ?
C50 C58 H58 106.3 . . ?
C50 C58 C60 114.3(5) . . ?
C50 C58 C72 110.5(5) . . ?
C60 C58 H58 106.3 . . ?
C60 C58 C72 112.6(5) . . ?
C72 C58 H58 106.3 . . ?
C38 C60 C58 119.8(6) . . ?
C74 C60 C38 117.4(6) . . ?
C74 C60 C58 122.7(6) . . ?
O1 C62 C40 122.9(6) . . ?
O1 C62 C52 116.3(6) . . ?
C40 C62 C52 120.8(6) . . ?
C21 C63 H63 121.7 . . ?
C67 C63 C21 116.5(9) . . ?
C67 C63 H63 121.7 . . ?
C32 C66 H66 119.4 . . ?
C73 C66 C32 121.3(8) . . ?
C73 C66 H66 119.4 . . ?
C63 C67 H67 118.7 . . ?
C63 C67 C69 122.6(9) . . ?
C69 C67 H67 118.7 . . ?
C19 C69 C67 121.5(10) . . ?
C19 C69 H69 119.2 . . ?
C67 C69 H69 119.2 . . ?
C9 C71 H71 119.7 . . ?
C9 C71 C73 120.5(9) . . ?
C73 C71 H71 119.7 . . ?
C40 C72 C58 120.0(6) . . ?
C48 C72 C40 118.0(6) . . ?
C48 C72 C58 121.9(6) . . ?
C66 C73 H73 120.1 . . ?
C71 C73 C66 119.8(10) . . ?
C71 C73 H73 120.1 . . ?
C23 C74 C60 121.0(7) . . ?
C23 C74 H74 119.5 . . ?
C60 C74 H74 119.5 . . ?
C50 C79 H79 119.8 . . ?
C50 C79 C81 120.5(10) . . ?
C81 C79 H79 119.8 . . ?
C9 C80 H80 119.7 . . ?
C32 C80 C9 120.6(9) . . ?
C32 C80 H80 119.7 . . ?
C5 C81 C79 121.4(11) . . ?
C5 C81 H81 119.3 . . ?
C79 C81 H81 119.3 . . ?
C17 C82 H82 118.7 . . ?
C42 C82 C17 122.5(9) . . ?
C42 C82 H82 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N4 C14 C1 -0.8(7) . . . . ?
N1 N4 C14 C25 177.6(7) . . . . ?
N1 C8 C10 C22 -175.8(5) . . . . ?
N1 C8 C10 C34 5.1(9) . . . . ?
N1 C8 C18 C6 -6.3(8) . . . . ?
N1 C8 C18 C64 175.5(5) . . . . ?
N4 N1 C8 C10 88.2(7) . . . . ?
N4 N1 C8 C18 -92.5(7) . . . . ?
N4 N1 C24 Au1 -179.5(4) . . . . ?
N4 N1 C24 C1 0.1(7) . . . . ?
N4 C14 C25 C3 -177.1(7) . . . . ?
C1 C14 C25 C3 1.1(11) . . . . ?
C1 C49 C61 C3 0.9(12) . . . . ?
C2 C15 C70 C12 1.0(13) . . . . ?
C6 C12 C70 C15 -177.3(7) . . . . ?
C6 C18 C64 C76 -177.7(6) . . . . ?
C6 C30 C36 C55 174.6(7) . . . . ?
C6 C30 C44 C65 -174.6(7) . . . . ?
C7 C12 C70 C15 -0.4(11) . . . . ?
C8 N1 N4 C14 -172.1(5) . . . . ?
C8 N1 N4 C16 9.1(9) . . . . ?
C8 N1 C24 Au1 -7.8(9) . . . . ?
C8 N1 C24 C1 171.8(6) . . . . ?
C8 C10 C22 C76 0.1(9) . . . . ?
C8 C10 C34 C26 147.4(6) . . . . ?
C8 C10 C34 C56 -79.7(7) . . . . ?
C8 C18 C64 C76 0.5(9) . . . . ?
C10 C8 C18 C6 172.9(6) . . . . ?
C10 C8 C18 C64 -5.3(9) . . . . ?
C10 C22 C76 O2 176.9(6) . . . . ?
C10 C22 C76 C64 -4.6(9) . . . . ?
C10 C34 C56 C28 -51.1(8) . . . . ?
C10 C34 C56 C78 127.9(7) . . . . ?
C12 C6 C18 C8 95.2(7) . . . . ?
C12 C6 C18 C64 -86.7(7) . . . . ?
C12 C6 C30 C36 -164.4(6) . . . . ?
C12 C6 C30 C44 11.2(9) . . . . ?
C12 C7 C75 C2 0.6(15) . . . . ?
C13 C26 C34 C10 100.8(7) . . . . ?
C13 C26 C34 C56 -30.3(9) . . . . ?
C13 C26 C43 C77 -0.6(11) . . . . ?
C13 C31 C59 C77 0.2(14) . . . . ?
C14 C1 C24 Au1 178.9(5) . . . . ?
C14 C1 C24 N1 -0.6(7) . . . . ?
C14 C1 C49 C61 -0.8(10) . . . . ?
C15 C2 C75 C7 -0.1(16) . . . . ?
C16 N4 C14 C1 177.9(6) . . . . ?
C16 N4 C14 C25 -3.7(12) . . . . ?
C18 C6 C12 C7 54.4(9) . . . . ?
C18 C6 C12 C70 -128.8(6) . . . . ?
C18 C6 C30 C36 67.1(7) . . . . ?
C18 C6 C30 C44 -117.3(7) . . . . ?
C18 C8 C10 C22 5.0(9) . . . . ?
C18 C8 C10 C34 -174.1(6) . . . . ?
C18 C64 C76 O2 -177.1(6) . . . . ?
C18 C64 C76 C22 4.3(10) . . . . ?
C22 C10 C34 C26 -31.6(8) . . . . ?
C22 C10 C34 C56 101.2(7) . . . . ?
C24 N1 N4 C14 0.5(7) . . . . ?
C24 N1 N4 C16 -178.4(6) . . . . ?
C24 N1 C8 C10 -83.0(8) . . . . ?
C24 N1 C8 C18 96.3(8) . . . . ?
C24 C1 C14 N4 1.0(7) . . . . ?
C24 C1 C14 C25 -177.6(6) . . . . ?
C24 C1 C49 C61 175.8(7) . . . . ?
C25 C3 C61 C49 0.0(13) . . . . ?
C26 C13 C31 C59 -1.7(13) . . . . ?
C26 C34 C56 C28 80.5(8) . . . . ?
C26 C34 C56 C78 -100.5(8) . . . . ?
C26 C43 C77 C59 -0.8(12) . . . . ?
C27 O2 C76 C22 -5.8(10) . . . . ?
C27 O2 C76 C64 175.6(6) . . . . ?
C28 C56 C78 C29 1.0(10) . . . . ?
C29 C41 C68 C28 0.3(12) . . . . ?
C30 C6 C12 C7 -73.1(9) . . . . ?
C30 C6 C12 C70 103.6(7) . . . . ?
C30 C6 C18 C8 -135.4(6) . . . . ?
C30 C6 C18 C64 42.7(8) . . . . ?
C30 C36 C55 C11 0.8(12) . . . . ?
C30 C44 C65 C11 0.1(12) . . . . ?
C31 C13 C26 C34 -179.2(7) . . . . ?
C31 C13 C26 C43 1.8(11) . . . . ?
C31 C59 C77 C43 1.0(13) . . . . ?
C34 C10 C22 C76 179.2(6) . . . . ?
C34 C26 C43 C77 -179.6(7) . . . . ?
C34 C56 C78 C29 -178.1(6) . . . . ?
C36 C30 C44 C65 0.9(11) . . . . ?
C41 C29 C78 C56 -1.9(11) . . . . ?
C43 C26 C34 C10 -80.3(8) . . . . ?
C43 C26 C34 C56 148.6(6) . . . . ?
C44 C30 C36 C55 -1.4(11) . . . . ?
C49 C1 C14 N4 178.3(6) . . . . ?
C49 C1 C14 C25 -0.3(10) . . . . ?
C49 C1 C24 Au1 2.1(11) . . . . ?
C49 C1 C24 N1 -177.5(7) . . . . ?
C55 C11 C65 C44 -0.7(13) . . . . ?
C56 C28 C68 C41 -1.2(11) . . . . ?
C61 C3 C25 C14 -1.0(12) . . . . ?
C65 C11 C55 C36 0.3(13) . . . . ?
C68 C28 C56 C34 179.6(6) . . . . ?
C68 C28 C56 C78 0.5(10) . . . . ?
C75 C2 C15 C70 -0.7(14) . . . . ?
C75 C7 C12 C6 176.4(8) . . . . ?
C75 C7 C12 C70 -0.3(12) . . . . ?
C78 C29 C41 C68 1.2(12) . . . . ?
Au2 C46 C54 C19 -6.0(13) . . . . ?
Au2 C46 C54 C21 170.5(5) . . . . ?
N2 N3 C21 C54 0.6(8) . . . . ?
N2 N3 C21 C63 176.9(8) . . . . ?
N2 C46 C54 C19 -176.4(8) . . . . ?
N2 C46 C54 C21 0.1(8) . . . . ?
N2 C48 C72 C40 -176.3(6) . . . . ?
N2 C48 C72 C58 7.1(9) . . . . ?
N3 N2 C46 Au2 -170.6(5) . . . . ?
N3 N2 C46 C54 0.3(8) . . . . ?
N3 N2 C48 C20 -102.5(7) . . . . ?
N3 N2 C48 C72 78.6(7) . . . . ?
N3 C21 C54 C19 176.5(7) . . . . ?
N3 C21 C54 C46 -0.4(9) . . . . ?
N3 C21 C63 C67 -175.0(8) . . . . ?
C4 C20 C48 N2 -3.3(9) . . . . ?
C4 C20 C48 C72 175.6(6) . . . . ?
C4 C20 C52 C62 -179.3(6) . . . . ?
C4 C32 C66 C73 -178.8(7) . . . . ?
C4 C32 C80 C9 177.8(7) . . . . ?
C4 C42 C53 C35 177.4(8) . . . . ?
C4 C42 C82 C17 -177.6(7) . . . . ?
C9 C71 C73 C66 -1.5(14) . . . . ?
C20 C4 C32 C66 54.9(9) . . . . ?
C20 C4 C32 C80 -123.5(7) . . . . ?
C20 C4 C42 C53 -108.7(9) . . . . ?
C20 C4 C42 C82 70.1(9) . . . . ?
C20 C48 C72 C40 4.8(10) . . . . ?
C20 C48 C72 C58 -171.7(6) . . . . ?
C20 C52 C62 O1 -178.7(6) . . . . ?
C20 C52 C62 C40 2.5(10) . . . . ?
C21 C63 C67 C69 -0.5(15) . . . . ?
C23 C47 C51 C38 1.0(13) . . . . ?
C32 C4 C20 C48 72.3(8) . . . . ?
C32 C4 C20 C52 -107.2(7) . . . . ?
C32 C4 C42 C53 20.5(11) . . . . ?
C32 C4 C42 C82 -160.8(7) . . . . ?
C32 C66 C73 C71 1.4(12) . . . . ?
C33 C50 C58 C60 -29.9(10) . . . . ?
C33 C50 C58 C72 98.3(8) . . . . ?
C33 C50 C79 C81 -0.8(15) . . . . ?
C37 O1 C62 C40 -2.9(10) . . . . ?
C37 O1 C62 C52 178.2(6) . . . . ?
C38 C60 C74 C23 2.3(10) . . . . ?
C39 C5 C81 C79 0(2) . . . . ?
C39 C33 C50 C58 -175.5(7) . . . . ?
C39 C33 C50 C79 1.8(12) . . . . ?
C42 C4 C20 C48 -156.6(6) . . . . ?
C42 C4 C20 C52 23.8(9) . . . . ?
C42 C4 C32 C66 -74.4(8) . . . . ?
C42 C4 C32 C80 107.1(8) . . . . ?
C45 N3 C21 C54 174.0(7) . . . . ?
C45 N3 C21 C63 -9.7(13) . . . . ?
C46 N2 N3 C21 -0.6(8) . . . . ?
C46 N2 N3 C45 -174.3(6) . . . . ?
C46 N2 C48 C20 88.3(8) . . . . ?
C46 N2 C48 C72 -90.6(8) . . . . ?
C47 C23 C74 C60 -2.5(12) . . . . ?
C48 N2 N3 C21 -171.4(6) . . . . ?
C48 N2 N3 C45 14.9(9) . . . . ?
C48 N2 C46 Au2 -0.8(10) . . . . ?
C48 N2 C46 C54 170.1(6) . . . . ?
C48 C20 C52 C62 1.1(9) . . . . ?
C50 C33 C39 C5 -2.0(15) . . . . ?
C50 C58 C60 C38 -103.3(7) . . . . ?
C50 C58 C60 C74 79.7(8) . . . . ?
C50 C58 C72 C40 -36.8(8) . . . . ?
C50 C58 C72 C48 139.6(6) . . . . ?
C50 C79 C81 C5 0(2) . . . . ?
C51 C38 C60 C58 -177.7(6) . . . . ?
C51 C38 C60 C74 -0.6(10) . . . . ?
C52 C20 C48 N2 176.3(5) . . . . ?
C52 C20 C48 C72 -4.8(10) . . . . ?
C53 C35 C57 C17 -0.4(16) . . . . ?
C53 C42 C82 C17 1.3(12) . . . . ?
C54 C19 C69 C67 1.4(14) . . . . ?
C54 C21 C63 C67 0.9(12) . . . . ?
C57 C17 C82 C42 -0.7(13) . . . . ?
C57 C35 C53 C42 1.0(15) . . . . ?
C58 C50 C79 C81 176.7(10) . . . . ?
C58 C60 C74 C23 179.4(6) . . . . ?
C60 C38 C51 C47 -1.1(12) . . . . ?
C60 C58 C72 C40 92.3(7) . . . . ?
C60 C58 C72 C48 -91.3(7) . . . . ?
C62 C40 C72 C48 -1.0(9) . . . . ?
C62 C40 C72 C58 175.6(6) . . . . ?
C63 C21 C54 C19 -0.1(12) . . . . ?
C63 C21 C54 C46 -177.1(7) . . . . ?
C63 C67 C69 C19 -0.7(17) . . . . ?
C66 C32 C80 C9 -0.7(11) . . . . ?
C69 C19 C54 C21 -1.0(12) . . . . ?
C69 C19 C54 C46 175.1(8) . . . . ?
C71 C9 C80 C32 0.6(12) . . . . ?
C72 C40 C62 O1 178.6(6) . . . . ?
C72 C40 C62 C52 -2.6(10) . . . . ?
C72 C58 C60 C38 129.6(6) . . . . ?
C72 C58 C60 C74 -47.4(8) . . . . ?
C74 C23 C47 C51 0.8(13) . . . . ?
C79 C50 C58 C60 152.9(7) . . . . ?
C79 C50 C58 C72 -78.9(9) . . . . ?
C80 C9 C71 C73 0.5(14) . . . . ?
C80 C32 C66 C73 -0.3(11) . . . . ?
C81 C5 C39 C33 1(2) . . . . ?
C82 C17 C57 C35 0.2(15) . . . . ?
C82 C42 C53 C35 -1.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sust_3313_0m
_database_code_depnum_ccdc_archive 'CCDC 2158126'
loop_
_audit_author_name
_audit_author_address
'Jin Zhang'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 Au Cl N2'
_chemical_formula_sum            'C41 H34 Au Cl N2'
_chemical_formula_weight         787.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6522(15)
_cell_length_b                   17.489(3)
_cell_length_c                   20.153(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.606(5)
_cell_angle_gamma                90
_cell_volume                     3379.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.430
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1548 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.4749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            118513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6468
_reflns_number_total             7768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.128
_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)+(0.0147P)²+4.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15),
 C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C32(H32a,H32b,H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.42812(2) 0.65128(2) 0.27660(2) 0.04212(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27948(10) 0.57723(6) 0.20749(6) 0.0687(3) Uani 1 1 d . . . . .
N1 N 0.6942(3) 0.71053(14) 0.34400(12) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.7608(3) 0.77327(15) 0.37538(14) 0.0441(6) Uani 1 1 d . . . . .
C1 C 0.5567(3) 0.72150(17) 0.33064(14) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.9380(5) 0.7441(3) 0.5931(2) 0.0753(14) Uani 1 1 d . . . . .
H2 H 0.982328 0.774961 0.626620 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0132(5) 0.6902(3) 0.5635(2) 0.0639(11) Uani 1 1 d . . . . .
H3 H 1.108657 0.685661 0.575973 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8825(3) 0.52663(17) 0.36906(15) 0.0340(6) Uani 1 1 d . . . . .
H4 H 0.902008 0.489732 0.402052 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7976(7) 0.6461(3) 0.0292(2) 0.0887(17) Uani 1 1 d . . . . .
H5 H 0.847156 0.660431 -0.005707 0.106 Uiso 1 1 calc R U . . .
C6 C 0.9393(3) 0.51842(18) 0.30923(15) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.4255(6) 0.9139(3) 0.3797(2) 0.0797(16) Uani 1 1 d . . . . .
H7 H 0.347223 0.945027 0.379137 0.096 Uiso 1 1 calc R U . . .
C8 C 0.7281(3) 0.59432(17) 0.44573(14) 0.0320(6) Uani 1 1 d . . . . .
H8 H 0.635971 0.616831 0.432908 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5551(7) 0.9421(3) 0.4060(3) 0.0894(17) Uani 1 1 d . . . . .
H9 H 0.560201 0.991612 0.422980 0.107 Uiso 1 1 calc R U . . .
C10 C 0.8046(3) 0.64900(18) 0.49611(14) 0.0376(7) Uani 1 1 d . . . . .
C11 C 0.6213(4) 0.4638(2) 0.43616(17) 0.0499(9) Uani 1 1 d . . . . .
H11 H 0.582710 0.478026 0.393526 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7977(3) 0.58797(16) 0.38147(14) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.7260(4) 0.4216(2) 0.5627(2) 0.0633(11) Uani 1 1 d . . . . .
H13 H 0.760041 0.407832 0.606065 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7022(3) 0.51571(18) 0.47508(15) 0.0349(6) Uani 1 1 d . . . . .
C15 C 0.7983(5) 0.7530(2) 0.5740(2) 0.0730(13) Uani 1 1 d . . . . .
H15 H 0.748581 0.790899 0.593428 0.088 Uiso 1 1 calc R U . . .
C16 C 1.0318(4) 0.4519(2) 0.29703(17) 0.0487(8) Uani 1 1 d . . . . .
H16A H 1.125796 0.469531 0.296391 0.073 Uiso 1 1 calc R U . . .
H16B H 0.999633 0.428745 0.254865 0.073 Uiso 1 1 calc R U . . .
H16C H 1.028959 0.414909 0.332061 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5965(5) 0.3915(2) 0.4592(2) 0.0652(11) Uani 1 1 d . . . . .
H17 H 0.543642 0.357043 0.431794 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7741(3) 0.64338(16) 0.33127(14) 0.0304(6) Uani 1 1 d . . . . .
C19 C 0.6221(5) 0.5719(3) 0.0700(2) 0.0724(13) Uani 1 1 d . . . . .
H19 H 0.550148 0.536381 0.062705 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9059(3) 0.57262(18) 0.25945(15) 0.0365(7) Uani 1 1 d . . . . .
H20 H 0.939907 0.566346 0.218448 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7848(3) 0.69433(17) 0.21360(14) 0.0350(7) Uani 1 1 d . . . . .
H21 H 0.693800 0.714894 0.221700 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5328(4) 0.79603(19) 0.35485(16) 0.0441(8) Uani 1 1 d . . . . .
C23 C 1.1147(5) 0.8154(3) 0.2232(2) 0.0744(13) Uani 1 1 d . . . . .
H23 H 1.209732 0.808767 0.221370 0.089 Uiso 1 1 calc R U . . .
C24 C 0.9469(4) 0.6425(2) 0.51500(17) 0.0482(8) Uani 1 1 d . . . . .
H24 H 0.998082 0.605813 0.494951 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7532(4) 0.4941(2) 0.53906(17) 0.0493(8) Uani 1 1 d . . . . .
H25 H 0.806228 0.528396 0.566674 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8234(3) 0.63578(17) 0.26903(14) 0.0333(6) Uani 1 1 d . . . . .
C27 C 0.9233(6) 0.8974(2) 0.2325(2) 0.0729(13) Uani 1 1 d . . . . .
H27 H 0.888304 0.946135 0.238524 0.088 Uiso 1 1 calc R U . . .
C28 C 0.8838(3) 0.76188(18) 0.21895(15) 0.0403(7) Uani 1 1 d . . . . .
C29 C 0.6567(4) 0.6018(2) 0.13274(19) 0.0539(9) Uani 1 1 d . . . . .
H29 H 0.609447 0.585340 0.167823 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8328(4) 0.8351(2) 0.22537(17) 0.0525(9) Uani 1 1 d . . . . .
H30 H 0.737369 0.842853 0.224892 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6741(6) 0.9007(2) 0.4080(2) 0.0750(13) Uani 1 1 d . . . . .
H31 H 0.759838 0.920476 0.425776 0.090 Uiso 1 1 calc R U . . .
C32 C 0.9111(4) 0.7799(2) 0.39163(18) 0.0546(9) Uani 1 1 d . . . . .
H32A H 0.954596 0.732498 0.381990 0.082 Uiso 1 1 calc R U . . .
H32B H 0.932386 0.791688 0.438220 0.082 Uiso 1 1 calc R U . . .
H32C H 0.945421 0.820056 0.365408 0.082 Uiso 1 1 calc R U . . .
C33 C 1.0627(6) 0.8873(3) 0.2308(2) 0.0810(15) Uani 1 1 d . . . . .
H33 H 1.122469 0.929143 0.234803 0.097 Uiso 1 1 calc R U . . .
C34 C 0.7312(4) 0.7053(2) 0.52550(18) 0.0510(9) Uani 1 1 d . . . . .
H34 H 0.636149 0.711139 0.512624 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6498(5) 0.3705(2) 0.5225(2) 0.0664(12) Uani 1 1 d . . . . .
H35 H 0.634039 0.321511 0.538050 0.080 Uiso 1 1 calc R U . . .
C36 C 0.4111(5) 0.8407(2) 0.35454(18) 0.0601(11) Uani 1 1 d . . . . .
H36 H 0.324205 0.821430 0.337935 0.072 Uiso 1 1 calc R U . . .
C37 C 0.8314(5) 0.6780(2) 0.09203(18) 0.0621(11) Uani 1 1 d . . . . .
H37 H 0.901947 0.714315 0.098516 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7620(3) 0.65650(18) 0.14453(15) 0.0401(7) Uani 1 1 d . . . . .
C39 C 0.6928(7) 0.5940(3) 0.0181(2) 0.0886(16) Uani 1 1 d . . . . .
H39 H 0.669371 0.573654 -0.024294 0.106 Uiso 1 1 calc R U . . .
C40 C 1.0272(4) 0.7527(2) 0.21824(18) 0.0540(9) Uani 1 1 d . . . . .
H40 H 1.064108 0.703951 0.214407 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6610(4) 0.82608(19) 0.38164(17) 0.0501(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2838(10) . ?
Au1 C1 1.981(3) . ?
N1 N2 1.387(3) . ?
N1 C1 1.338(4) . ?
N1 C18 1.444(4) . ?
N2 C32 1.455(4) . ?
N2 C41 1.351(4) . ?
C1 C22 1.420(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(6) . ?
C2 C15 1.368(7) . ?
C3 H3 0.9300 . ?
C3 C24 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C6 1.388(4) . ?
C4 C12 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C37 1.387(6) . ?
C5 C39 1.360(7) . ?
C6 C16 1.504(4) . ?
C6 C20 1.391(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.391(7) . ?
C7 C36 1.379(6) . ?
C8 H8 0.9800 . ?
C8 C10 1.522(4) . ?
C8 C12 1.530(4) . ?
C8 C14 1.529(4) . ?
C9 H9 0.9300 . ?
C9 C31 1.355(7) . ?
C10 C24 1.386(5) . ?
C10 C34 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C14 1.381(4) . ?
C11 C17 1.377(5) . ?
C12 C18 1.401(4) . ?
C13 H13 0.9300 . ?
C13 C25 1.391(5) . ?
C13 C35 1.363(6) . ?
C14 C25 1.379(4) . ?
C15 H15 0.9300 . ?
C15 C34 1.388(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C35 1.371(6) . ?
C18 C26 1.398(4) . ?
C19 H19 0.9300 . ?
C19 C29 1.374(5) . ?
C19 C39 1.368(7) . ?
C20 H20 0.9300 . ?
C20 C26 1.388(4) . ?
C21 H21 0.9800 . ?
C21 C26 1.530(4) . ?
C21 C28 1.515(4) . ?
C21 C38 1.534(4) . ?
C22 C36 1.410(5) . ?
C22 C41 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C33 1.368(7) . ?
C23 C40 1.381(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C27 C30 1.393(6) . ?
C27 C33 1.361(7) . ?
C28 C30 1.384(5) . ?
C28 C40 1.395(5) . ?
C29 H29 0.9300 . ?
C29 C38 1.397(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C41 1.409(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(5) . ?
C39 H39 0.9300 . ?
C40 H40 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 Cl1 175.42(9) . . ?
N2 N1 C18 119.7(2) . . ?
C1 N1 N2 112.0(2) . . ?
C1 N1 C18 128.2(3) . . ?
N1 N2 C32 124.3(3) . . ?
C41 N2 N1 106.6(3) . . ?
C41 N2 C32 128.8(3) . . ?
N1 C1 Au1 124.5(2) . . ?
N1 C1 C22 105.0(3) . . ?
C22 C1 Au1 130.0(2) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C15 120.8(4) . . ?
C15 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C24 119.8(4) . . ?
C24 C3 H3 120.1 . . ?
C6 C4 H4 118.8 . . ?
C6 C4 C12 122.4(3) . . ?
C12 C4 H4 118.8 . . ?
C37 C5 H5 119.6 . . ?
C39 C5 H5 119.6 . . ?
C39 C5 C37 120.7(5) . . ?
C4 C6 C16 121.5(3) . . ?
C4 C6 C20 118.3(3) . . ?
C20 C6 C16 120.1(3) . . ?
C9 C7 H7 119.4 . . ?
C36 C7 H7 119.4 . . ?
C36 C7 C9 121.2(4) . . ?
C10 C8 H8 106.2 . . ?
C10 C8 C12 112.6(2) . . ?
C10 C8 C14 113.3(2) . . ?
C12 C8 H8 106.2 . . ?
C14 C8 H8 106.2 . . ?
C14 C8 C12 111.7(2) . . ?
C7 C9 H9 118.5 . . ?
C31 C9 C7 123.0(4) . . ?
C31 C9 H9 118.5 . . ?
C24 C10 C8 121.4(3) . . ?
C34 C10 C8 119.9(3) . . ?
C34 C10 C24 118.7(3) . . ?
C14 C11 H11 119.3 . . ?
C17 C11 H11 119.3 . . ?
C17 C11 C14 121.3(4) . . ?
C4 C12 C8 122.2(3) . . ?
C4 C12 C18 117.0(3) . . ?
C18 C12 C8 120.7(3) . . ?
C25 C13 H13 119.8 . . ?
C35 C13 H13 119.8 . . ?
C35 C13 C25 120.4(4) . . ?
C11 C14 C8 118.6(3) . . ?
C25 C14 C8 123.4(3) . . ?
C25 C14 C11 118.0(3) . . ?
C2 C15 H15 120.2 . . ?
C2 C15 C34 119.6(4) . . ?
C34 C15 H15 120.2 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 120.0 . . ?
C35 C17 C11 120.0(4) . . ?
C35 C17 H17 120.0 . . ?
C12 C18 N1 118.7(2) . . ?
C26 C18 N1 118.7(2) . . ?
C26 C18 C12 122.6(3) . . ?
C29 C19 H19 119.8 . . ?
C39 C19 H19 119.8 . . ?
C39 C19 C29 120.3(5) . . ?
C6 C20 H20 119.0 . . ?
C26 C20 C6 122.1(3) . . ?
C26 C20 H20 119.0 . . ?
C26 C21 H21 105.8 . . ?
C26 C21 C38 111.8(2) . . ?
C28 C21 H21 105.8 . . ?
C28 C21 C26 111.8(2) . . ?
C28 C21 C38 115.1(3) . . ?
C38 C21 H21 105.8 . . ?
C36 C22 C1 132.4(4) . . ?
C41 C22 C1 107.9(3) . . ?
C41 C22 C36 119.6(3) . . ?
C33 C23 H23 119.7 . . ?
C33 C23 C40 120.6(5) . . ?
C40 C23 H23 119.7 . . ?
C3 C24 C10 120.5(4) . . ?
C3 C24 H24 119.8 . . ?
C10 C24 H24 119.8 . . ?
C13 C25 H25 119.7 . . ?
C14 C25 C13 120.5(4) . . ?
C14 C25 H25 119.7 . . ?
C18 C26 C21 120.8(3) . . ?
C20 C26 C18 117.4(3) . . ?
C20 C26 C21 121.8(3) . . ?
C30 C27 H27 119.8 . . ?
C33 C27 H27 119.8 . . ?
C33 C27 C30 120.4(4) . . ?
C30 C28 C21 120.0(3) . . ?
C30 C28 C40 118.2(3) . . ?
C40 C28 C21 121.8(3) . . ?
C19 C29 H29 119.6 . . ?
C19 C29 C38 120.9(4) . . ?
C38 C29 H29 119.6 . . ?
C27 C30 H30 119.7 . . ?
C28 C30 C27 120.5(4) . . ?
C28 C30 H30 119.7 . . ?
C9 C31 H31 121.8 . . ?
C9 C31 C41 116.4(5) . . ?
C41 C31 H31 121.8 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33 120.1 . . ?
C27 C33 C23 119.9(4) . . ?
C27 C33 H33 120.1 . . ?
C10 C34 C15 120.6(4) . . ?
C10 C34 H34 119.7 . . ?
C15 C34 H34 119.7 . . ?
C13 C35 C17 119.7(4) . . ?
C13 C35 H35 120.2 . . ?
C17 C35 H35 120.2 . . ?
C7 C36 C22 117.7(4) . . ?
C7 C36 H36 121.2 . . ?
C22 C36 H36 121.2 . . ?
C5 C37 H37 119.6 . . ?
C38 C37 C5 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C29 C38 C21 118.4(3) . . ?
C37 C38 C21 123.5(3) . . ?
C37 C38 C29 117.9(3) . . ?
C5 C39 C19 119.4(4) . . ?
C5 C39 H39 120.3 . . ?
C19 C39 H39 120.3 . . ?
C23 C40 C28 120.4(4) . . ?
C23 C40 H40 119.8 . . ?
C28 C40 H40 119.8 . . ?
N2 C41 C22 108.4(3) . . ?
N2 C41 C31 129.4(4) . . ?
C22 C41 C31 122.1(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
Au1 C1 C22 C36 7.2(5) . . . . ?
Au1 C1 C22 C41 -171.2(2) . . . . ?
N1 N2 C41 C22 0.6(4) . . . . ?
N1 N2 C41 C31 -177.6(4) . . . . ?
N1 C1 C22 C36 178.7(3) . . . . ?
N1 C1 C22 C41 0.3(3) . . . . ?
N1 C18 C26 C20 176.8(3) . . . . ?
N1 C18 C26 C21 -4.5(4) . . . . ?
N2 N1 C1 Au1 172.2(2) . . . . ?
N2 N1 C1 C22 0.1(3) . . . . ?
N2 N1 C18 C12 86.4(3) . . . . ?
N2 N1 C18 C26 -94.4(3) . . . . ?
C1 N1 N2 C32 -175.5(3) . . . . ?
C1 N1 N2 C41 -0.4(3) . . . . ?
C1 N1 C18 C12 -91.9(4) . . . . ?
C1 N1 C18 C26 87.4(4) . . . . ?
C1 C22 C36 C7 -176.7(3) . . . . ?
C1 C22 C41 N2 -0.5(4) . . . . ?
C1 C22 C41 C31 177.8(3) . . . . ?
C2 C3 C24 C10 0.1(6) . . . . ?
C2 C15 C34 C10 -0.3(6) . . . . ?
C3 C2 C15 C34 2.0(7) . . . . ?
C4 C6 C20 C26 2.9(5) . . . . ?
C4 C12 C18 N1 -175.9(3) . . . . ?
C4 C12 C18 C26 4.9(4) . . . . ?
C5 C37 C38 C21 -174.4(4) . . . . ?
C5 C37 C38 C29 0.0(6) . . . . ?
C6 C4 C12 C8 176.2(3) . . . . ?
C6 C4 C12 C18 -1.8(4) . . . . ?
C6 C20 C26 C18 0.0(5) . . . . ?
C6 C20 C26 C21 -178.8(3) . . . . ?
C7 C9 C31 C41 0.0(7) . . . . ?
C8 C10 C24 C3 -176.6(3) . . . . ?
C8 C10 C34 C15 176.7(3) . . . . ?
C8 C12 C18 N1 6.1(4) . . . . ?
C8 C12 C18 C26 -173.1(3) . . . . ?
C8 C14 C25 C13 -179.8(3) . . . . ?
C9 C7 C36 C22 -1.5(6) . . . . ?
C9 C31 C41 N2 178.0(4) . . . . ?
C9 C31 C41 C22 0.0(6) . . . . ?
C10 C8 C12 C4 101.0(3) . . . . ?
C10 C8 C12 C18 -81.1(3) . . . . ?
C10 C8 C14 C11 173.5(3) . . . . ?
C10 C8 C14 C25 -5.2(4) . . . . ?
C11 C14 C25 C13 1.5(5) . . . . ?
C11 C17 C35 C13 0.7(6) . . . . ?
C12 C4 C6 C16 179.5(3) . . . . ?
C12 C4 C6 C20 -2.0(5) . . . . ?
C12 C8 C10 C24 -51.6(4) . . . . ?
C12 C8 C10 C34 130.3(3) . . . . ?
C12 C8 C14 C11 -58.2(4) . . . . ?
C12 C8 C14 C25 123.1(3) . . . . ?
C12 C18 C26 C20 -4.0(4) . . . . ?
C12 C18 C26 C21 174.8(3) . . . . ?
C14 C8 C10 C24 76.4(4) . . . . ?
C14 C8 C10 C34 -101.7(3) . . . . ?
C14 C8 C12 C4 -27.7(4) . . . . ?
C14 C8 C12 C18 150.1(3) . . . . ?
C14 C11 C17 C35 1.6(6) . . . . ?
C15 C2 C3 C24 -1.9(7) . . . . ?
C16 C6 C20 C26 -178.6(3) . . . . ?
C17 C11 C14 C8 178.6(3) . . . . ?
C17 C11 C14 C25 -2.6(5) . . . . ?
C18 N1 N2 C32 6.0(4) . . . . ?
C18 N1 N2 C41 -178.9(3) . . . . ?
C18 N1 C1 Au1 -9.5(4) . . . . ?
C18 N1 C1 C22 178.4(3) . . . . ?
C19 C29 C38 C21 173.2(3) . . . . ?
C19 C29 C38 C37 -1.5(5) . . . . ?
C21 C28 C30 C27 177.9(3) . . . . ?
C21 C28 C40 C23 180.0(3) . . . . ?
C24 C10 C34 C15 -1.5(5) . . . . ?
C25 C13 C35 C17 -1.8(6) . . . . ?
C26 C21 C28 C30 -121.9(3) . . . . ?
C26 C21 C28 C40 57.5(4) . . . . ?
C26 C21 C38 C29 60.7(4) . . . . ?
C26 C21 C38 C37 -125.0(4) . . . . ?
C28 C21 C26 C18 86.3(3) . . . . ?
C28 C21 C26 C20 -94.9(3) . . . . ?
C28 C21 C38 C29 -170.3(3) . . . . ?
C28 C21 C38 C37 4.0(5) . . . . ?
C29 C19 C39 C5 -0.1(8) . . . . ?
C30 C27 C33 C23 -1.2(7) . . . . ?
C30 C28 C40 C23 -0.6(5) . . . . ?
C32 N2 C41 C22 175.3(3) . . . . ?
C32 N2 C41 C31 -2.9(6) . . . . ?
C33 C23 C40 C28 1.9(6) . . . . ?
C33 C27 C30 C28 2.5(6) . . . . ?
C34 C10 C24 C3 1.6(5) . . . . ?
C35 C13 C25 C14 0.7(6) . . . . ?
C36 C7 C9 C31 0.7(7) . . . . ?
C36 C22 C41 N2 -179.2(3) . . . . ?
C36 C22 C41 C31 -0.9(5) . . . . ?
C37 C5 C39 C19 -1.3(8) . . . . ?
C38 C21 C26 C18 -143.0(3) . . . . ?
C38 C21 C26 C20 35.8(4) . . . . ?
C38 C21 C28 C30 109.1(3) . . . . ?
C38 C21 C28 C40 -71.5(4) . . . . ?
C39 C5 C37 C38 1.4(8) . . . . ?
C39 C19 C29 C38 1.6(6) . . . . ?
C40 C23 C33 C27 -1.0(7) . . . . ?
C40 C28 C30 C27 -1.5(5) . . . . ?
C41 C22 C36 C7 1.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
