# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1911237'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-11-12 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         'C39 H45 Au N4 O4 S'
_chemical_formula_sum            'C39 H45 Au N4 O4 S'
_chemical_formula_weight         862.81

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.7063(2)
_cell_length_b                   13.5187(3)
_cell_length_c                   13.5554(2)
_cell_angle_alpha                71.713(2)
_cell_angle_beta                 76.289(2)
_cell_angle_gamma                70.466(2)
_cell_volume                     1736.40(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      3.2870
_cell_measurement_theta_max      32.4960

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.344
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            16604
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8360
_reflns_number_gt                7735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
;
_computing_cell_refinement       
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
;
_computing_data_reduction        
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8360
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_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
S1 S 0.22845(7) 0.82263(7) 0.13970(6) 0.02278(16) Uani 1 1 d . . . . .
O4 O -0.2575(2) 0.8218(2) 0.32391(19) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.6822(2) 0.24053(19) 0.24637(17) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.3652(2) 0.5852(2) 0.25791(19) 0.0171(5) Uani 1 1 d . . . . .
N4 N -0.1970(3) 0.7255(2) 0.3596(2) 0.0235(6) Uani 1 1 d . . . . .
C1 C 0.5509(3) 0.2713(2) 0.2573(2) 0.0124(5) Uani 1 1 d . . . . .
O2 O 0.6565(2) 0.95584(19) 0.05133(18) 0.0269(5) Uani 1 1 d . . . . .
C7 C 0.8569(3) 0.3813(3) 0.3426(2) 0.0192(6) Uani 1 1 d . . . . .
H7A H 0.871153 0.386958 0.405489 0.023 Uiso 1 1 calc R U . . .
N3 N 0.7037(2) 0.8588(2) 0.0908(2) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.5022(3) 0.1796(2) 0.2515(2) 0.0137(5) Uani 1 1 d . . . . .
O3 O -0.2541(2) 0.6577(2) 0.41571(18) 0.0310(5) Uani 1 1 d . . . . .
C5 C 0.7589(3) 0.3106(2) 0.2489(2) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.8248(2) 0.8169(2) 0.0927(2) 0.0362(6) Uani 1 1 d . . . . .
C6 C 0.7795(3) 0.3149(2) 0.3457(2) 0.0153(6) Uani 1 1 d . . . . .
C39 C 0.2272(3) 0.6239(2) 0.2815(2) 0.0161(6) Uani 1 1 d . . . . .
C33 C 0.3952(3) 0.7677(2) 0.1668(2) 0.0170(6) Uani 1 1 d . . . . .
C17 C 0.4405(3) 0.1201(2) 0.3619(2) 0.0160(6) Uani 1 1 d . . . . .
H17A H 0.506067 0.094647 0.410486 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6325(3) 0.1048(2) 0.2057(2) 0.0164(6) Uani 1 1 d . . . . .
H3A H 0.633872 0.029262 0.235818 0.020 Uiso 1 1 calc R U . . .
H3B H 0.638296 0.120705 0.130059 0.020 Uiso 1 1 calc R U . . .
C28 C 0.4432(3) 0.6564(3) 0.2184(2) 0.0177(6) Uani 1 1 d . . . . .
C4 C 0.7501(3) 0.1266(2) 0.2334(2) 0.0158(6) Uani 1 1 d . . . . .
C8 C 0.9127(3) 0.4389(3) 0.2490(2) 0.0192(6) Uani 1 1 d . . . . .
H8A H 0.968286 0.479101 0.248833 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4780(3) 0.8347(2) 0.1272(2) 0.0188(6) Uani 1 1 d . . . . .
H32A H 0.443811 0.907889 0.095268 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5800(3) 0.6181(3) 0.2288(2) 0.0202(6) Uani 1 1 d . . . . .
H29A H 0.614573 0.546350 0.264939 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8852(3) 0.4360(2) 0.1556(2) 0.0182(6) Uani 1 1 d . . . . .
H9A H 0.920708 0.476853 0.092877 0.022 Uiso 1 1 calc R U . . .
C37 C 0.0171(3) 0.5860(3) 0.3748(2) 0.0200(6) Uani 1 1 d . . . . .
H37A H -0.028480 0.536853 0.418614 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3122(3) 0.1965(3) 0.4057(2) 0.0190(6) Uani 1 1 d . . . . .
H22A H 0.277887 0.159199 0.475339 0.023 Uiso 1 1 calc R U . . .
H22B H 0.332058 0.259301 0.411401 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2609(3) 0.2946(3) 0.2242(2) 0.0195(6) Uani 1 1 d . . . . .
H24A H 0.277697 0.358887 0.229421 0.023 Uiso 1 1 calc R U . . .
H24B H 0.195058 0.317562 0.177262 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8700(3) 0.1212(3) 0.1458(2) 0.0218(6) Uani 1 1 d . . . . .
H27A H 0.935111 0.146692 0.161095 0.033 Uiso 1 1 calc R U . . .
H27B H 0.840731 0.166049 0.080280 0.033 Uiso 1 1 calc R U . . .
H27C H 0.909461 0.047521 0.141013 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3593(3) 0.1226(3) 0.1690(2) 0.0198(6) Uani 1 1 d . . . . .
H23A H 0.440068 0.074658 0.140423 0.024 Uiso 1 1 calc R U . . .
H23B H 0.294432 0.146950 0.121023 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7660(3) 0.3865(3) 0.0479(2) 0.0206(6) Uani 1 1 d . . . . .
H11A H 0.719408 0.332101 0.057657 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1748(3) 0.1356(3) 0.3224(2) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.107758 0.159988 0.276201 0.030 Uiso 1 1 calc R U . . .
H20B H 0.139041 0.096670 0.390591 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8878(4) 0.3693(3) -0.0381(2) 0.0322(8) Uani 1 1 d . . . . .
H13A H 0.951809 0.301211 -0.013592 0.048 Uiso 1 1 calc R U . . .
H13B H 0.928351 0.427176 -0.054398 0.048 Uiso 1 1 calc R U . . .
H13C H 0.859418 0.368879 -0.099956 0.048 Uiso 1 1 calc R U . . .
C36 C -0.0522(3) 0.6917(3) 0.3331(2) 0.0192(6) Uani 1 1 d . . . . .
C18 C 0.4058(3) 0.0221(3) 0.3526(2) 0.0210(6) Uani 1 1 d . . . . .
H18A H 0.486269 -0.027840 0.326388 0.025 Uiso 1 1 calc R U . . .
H18B H 0.369916 -0.015838 0.421275 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6144(3) 0.7905(3) 0.1360(2) 0.0190(6) Uani 1 1 d . . . . .
C30 C 0.6648(3) 0.6842(3) 0.1867(2) 0.0216(6) Uani 1 1 d . . . . .
H30A H 0.755409 0.656238 0.193000 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3915(3) 0.2205(2) 0.1800(2) 0.0156(6) Uani 1 1 d . . . . .
H25A H 0.425008 0.260521 0.110341 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8064(3) 0.3743(2) 0.1522(2) 0.0164(6) Uani 1 1 d . . . . .
C26 C 0.7986(3) 0.0520(3) 0.3359(2) 0.0217(6) Uani 1 1 d . . . . .
H26A H 0.865735 0.075414 0.351141 0.033 Uiso 1 1 calc R U . . .
H26B H 0.836163 -0.021094 0.329088 0.033 Uiso 1 1 calc R U . . .
H26C H 0.724504 0.054875 0.392049 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1523(3) 0.7323(2) 0.2396(2) 0.0168(6) Uani 1 1 d . . . . .
C14 C 0.7142(3) 0.2597(3) 0.4522(2) 0.0210(6) Uani 1 1 d . . . . .
H14A H 0.668354 0.213350 0.440701 0.025 Uiso 1 1 calc R U . . .
C38 C 0.1551(3) 0.5537(3) 0.3508(2) 0.0190(6) Uani 1 1 d . . . . .
H38A H 0.201640 0.483102 0.381647 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0143(3) 0.7657(3) 0.2660(2) 0.0187(6) Uani 1 1 d . . . . .
H35A H -0.033460 0.837147 0.239004 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2068(3) 0.2332(3) 0.3330(2) 0.0213(6) Uani 1 1 d . . . . .
H21A H 0.124950 0.281436 0.361756 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6695(3) 0.4999(3) 0.0126(3) 0.0294(8) Uani 1 1 d . . . . .
H12A H 0.591276 0.509276 0.064704 0.044 Uiso 1 1 calc R U . . .
H12B H 0.643754 0.507083 -0.053044 0.044 Uiso 1 1 calc R U . . .
H12C H 0.713294 0.554128 0.004087 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3022(3) 0.0606(3) 0.2774(2) 0.0223(6) Uani 1 1 d . . . . .
H19A H 0.282000 -0.002222 0.270386 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6088(3) 0.3453(3) 0.5042(3) 0.0319(8) Uani 1 1 d . . . . .
H15A H 0.541637 0.386934 0.459631 0.048 Uiso 1 1 calc R U . . .
H15B H 0.651479 0.392653 0.514638 0.048 Uiso 1 1 calc R U . . .
H15C H 0.567740 0.309584 0.570796 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8182(4) 0.1879(3) 0.5250(3) 0.0325(8) Uani 1 1 d . . . . .
H16A H 0.884250 0.135892 0.491168 0.049 Uiso 1 1 calc R U . . .
H16B H 0.774490 0.150536 0.589278 0.049 Uiso 1 1 calc R U . . .
H16C H 0.861010 0.232431 0.540270 0.049 Uiso 1 1 calc R U . . .
Au1 Au 0.45438(2) 0.42319(2) 0.26584(2) 0.01438(4) 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
S1 C33 1.768(3) . ?
S1 C34 1.759(3) . ?
O4 N4 1.239(4) . ?
N1 C1 1.311(3) . ?
N1 C5 1.459(4) . ?
N1 C4 1.514(4) . ?
N2 C39 1.386(4) . ?
N2 C28 1.384(4) . ?
N2 Au1 2.055(3) . ?
N4 O3 1.228(3) . ?
N4 C36 1.451(4) . ?
C1 C2 1.526(4) . ?
C1 Au1 1.992(3) . ?
O2 N3 1.227(3) . ?
C7 C8 1.380(4) . ?
C7 C6 1.397(4) . ?
C7 H7A 0.9300 . ?
N3 O1 1.232(3) . ?
N3 C31 1.449(4) . ?
C2 C3 1.547(4) . ?
C2 C25 1.556(4) . ?
C2 C17 1.567(4) . ?
C5 C10 1.410(4) . ?
C5 C6 1.402(4) . ?
C6 C14 1.525(4) . ?
C39 C38 1.402(4) . ?
C39 C34 1.422(4) . ?
C33 C32 1.379(4) . ?
C33 C28 1.417(4) . ?
C17 C22 1.535(4) . ?
C17 C18 1.538(4) . ?
C17 H17A 0.9800 . ?
C3 C4 1.535(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C28 C29 1.406(4) . ?
C4 C26 1.527(4) . ?
C4 C27 1.527(4) . ?
C8 C9 1.381(4) . ?
C8 H8A 0.9300 . ?
C32 C31 1.399(4) . ?
C32 H32A 0.9300 . ?
C29 C30 1.388(4) . ?
C29 H29A 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9300 . ?
C37 C36 1.377(4) . ?
C37 C38 1.381(4) . ?
C37 H37A 0.9300 . ?
C22 C21 1.528(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C21 1.533(4) . ?
C24 C25 1.536(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 C25 1.533(4) . ?
C23 C19 1.543(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C11 C10 1.519(4) . ?
C11 C13 1.536(4) . ?
C11 C12 1.537(5) . ?
C11 H11A 0.9800 . ?
C20 C21 1.525(5) . ?
C20 C19 1.526(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C36 C35 1.390(4) . ?
C18 C19 1.535(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C31 C30 1.367(4) . ?
C30 H30A 0.9300 . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C34 C35 1.385(4) . ?
C14 C16 1.535(4) . ?
C14 C15 1.539(4) . ?
C14 H14A 0.9800 . ?
C38 H38A 0.9300 . ?
C35 H35A 0.9300 . ?
C21 H21A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 S1 C34 99.85(14) . . ?
C1 N1 C5 122.2(2) . . ?
C1 N1 C4 116.2(2) . . ?
C5 N1 C4 121.6(2) . . ?
C39 N2 C28 120.4(2) . . ?
C39 N2 Au1 120.39(19) . . ?
C28 N2 Au1 118.86(19) . . ?
O3 N4 O4 123.0(3) . . ?
O3 N4 C36 118.8(3) . . ?
O4 N4 C36 118.2(3) . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 Au1 118.6(2) . . ?
C2 C1 Au1 132.06(19) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
O1 N3 O2 122.4(3) . . ?
O1 N3 C31 118.5(3) . . ?
O2 N3 C31 119.1(2) . . ?
C1 C2 C3 102.0(2) . . ?
C1 C2 C25 112.5(2) . . ?
C3 C2 C25 111.9(2) . . ?
C1 C2 C17 112.2(2) . . ?
C3 C2 C17 112.2(2) . . ?
C25 C2 C17 106.2(2) . . ?
C10 C5 C6 122.6(3) . . ?
C10 C5 N1 117.6(2) . . ?
C6 C5 N1 119.8(2) . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 C14 124.3(3) . . ?
C7 C6 C14 118.6(3) . . ?
N2 C39 C38 119.3(3) . . ?
N2 C39 C34 123.8(3) . . ?
C38 C39 C34 116.9(3) . . ?
C32 C33 C28 122.1(3) . . ?
C32 C33 S1 117.2(2) . . ?
C28 C33 S1 120.5(2) . . ?
C22 C17 C18 108.6(2) . . ?
C22 C17 C2 111.0(2) . . ?
C18 C17 C2 109.7(2) . . ?
C22 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C2 C17 H17A 109.2 . . ?
C4 C3 C2 107.1(2) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N2 C28 C29 119.1(3) . . ?
N2 C28 C33 124.5(3) . . ?
C29 C28 C33 116.4(3) . . ?
N1 C4 C26 109.6(2) . . ?
N1 C4 C27 112.8(2) . . ?
C26 C4 C27 108.4(2) . . ?
N1 C4 C3 99.1(2) . . ?
C26 C4 C3 114.6(2) . . ?
C27 C4 C3 112.2(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C21 C22 C17 109.8(2) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C21 C24 C25 109.7(2) . . ?
C21 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C21 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C23 C19 109.8(2) . . ?
C25 C23 H23A 109.7 . . ?
C19 C23 H23A 109.7 . . ?
C25 C23 H23B 109.7 . . ?
C19 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C10 C11 C13 112.0(2) . . ?
C10 C11 C12 109.7(3) . . ?
C13 C11 C12 109.4(3) . . ?
C10 C11 H11A 108.5 . . ?
C13 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C21 C20 C19 109.4(2) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 N4 119.1(3) . . ?
C35 C36 N4 119.9(3) . . ?
C19 C18 C17 109.9(2) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 N3 119.4(3) . . ?
C32 C31 N3 119.5(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C23 C25 C24 107.9(2) . . ?
C23 C25 C2 109.1(2) . . ?
C24 C25 C2 112.8(2) . . ?
C23 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C2 C25 H25A 109.0 . . ?
C9 C10 C5 116.9(3) . . ?
C9 C10 C11 119.0(3) . . ?
C5 C10 C11 123.9(2) . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C34 C39 121.0(3) . . ?
C35 C34 S1 117.6(2) . . ?
C39 C34 S1 120.9(2) . . ?
C6 C14 C16 111.7(2) . . ?
C6 C14 C15 110.2(3) . . ?
C16 C14 C15 110.3(3) . . ?
C6 C14 H14A 108.2 . . ?
C16 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38A 118.9 . . ?
C39 C38 H38A 118.9 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C24 C21 C20 108.9(3) . . ?
C24 C21 C22 109.1(2) . . ?
C20 C21 C22 110.6(3) . . ?
C24 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 C20 108.7(3) . . ?
C18 C19 C23 109.3(2) . . ?
C20 C19 C23 109.8(3) . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
C23 C19 H19A 109.7 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 Au1 N2 173.65(10) . . ?

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
C5 N1 C1 C2 -179.7(2) . . . . ?
C4 N1 C1 C2 -1.1(3) . . . . ?
C5 N1 C1 Au1 5.2(3) . . . . ?
C4 N1 C1 Au1 -176.22(17) . . . . ?
N1 C1 C2 C3 -14.6(3) . . . . ?
Au1 C1 C2 C3 159.6(2) . . . . ?
N1 C1 C2 C25 -134.7(2) . . . . ?
Au1 C1 C2 C25 39.5(3) . . . . ?
N1 C1 C2 C17 105.7(2) . . . . ?
Au1 C1 C2 C17 -80.1(3) . . . . ?
C1 N1 C5 C10 -94.3(3) . . . . ?
C4 N1 C5 C10 87.2(3) . . . . ?
C1 N1 C5 C6 83.8(3) . . . . ?
C4 N1 C5 C6 -94.7(3) . . . . ?
C10 C5 C6 C7 -3.6(4) . . . . ?
N1 C5 C6 C7 178.3(2) . . . . ?
C10 C5 C6 C14 171.3(3) . . . . ?
N1 C5 C6 C14 -6.8(4) . . . . ?
C8 C7 C6 C5 -1.1(4) . . . . ?
C8 C7 C6 C14 -176.2(3) . . . . ?
C28 N2 C39 C38 -159.6(3) . . . . ?
Au1 N2 C39 C38 27.0(3) . . . . ?
C28 N2 C39 C34 20.2(4) . . . . ?
Au1 N2 C39 C34 -153.1(2) . . . . ?
C34 S1 C33 C32 -159.9(2) . . . . ?
C34 S1 C33 C28 25.9(3) . . . . ?
C1 C2 C17 C22 65.4(3) . . . . ?
C3 C2 C17 C22 179.5(2) . . . . ?
C25 C2 C17 C22 -57.9(3) . . . . ?
C1 C2 C17 C18 -174.6(2) . . . . ?
C3 C2 C17 C18 -60.5(3) . . . . ?
C25 C2 C17 C18 62.1(3) . . . . ?
C1 C2 C3 C4 24.5(3) . . . . ?
C25 C2 C3 C4 145.0(2) . . . . ?
C17 C2 C3 C4 -95.7(3) . . . . ?
C39 N2 C28 C29 158.2(3) . . . . ?
Au1 N2 C28 C29 -28.4(3) . . . . ?
C39 N2 C28 C33 -22.0(4) . . . . ?
Au1 N2 C28 C33 151.5(2) . . . . ?
C32 C33 C28 N2 -178.8(3) . . . . ?
S1 C33 C28 N2 -4.9(4) . . . . ?
C32 C33 C28 C29 1.0(4) . . . . ?
S1 C33 C28 C29 174.9(2) . . . . ?
C1 N1 C4 C26 -104.1(3) . . . . ?
C5 N1 C4 C26 74.5(3) . . . . ?
C1 N1 C4 C27 135.1(2) . . . . ?
C5 N1 C4 C27 -46.3(3) . . . . ?
C1 N1 C4 C3 16.3(3) . . . . ?
C5 N1 C4 C3 -165.1(2) . . . . ?
C2 C3 C4 N1 -24.2(3) . . . . ?
C2 C3 C4 C26 92.4(3) . . . . ?
C2 C3 C4 C27 -143.5(2) . . . . ?
C6 C7 C8 C9 3.9(5) . . . . ?
C28 C33 C32 C31 1.7(4) . . . . ?
S1 C33 C32 C31 -172.4(2) . . . . ?
N2 C28 C29 C30 177.0(3) . . . . ?
C33 C28 C29 C30 -2.8(4) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C18 C17 C22 C21 -58.7(3) . . . . ?
C2 C17 C22 C21 61.9(3) . . . . ?
C38 C37 C36 C35 1.1(4) . . . . ?
C38 C37 C36 N4 -179.2(3) . . . . ?
O3 N4 C36 C37 -2.5(4) . . . . ?
O4 N4 C36 C37 177.9(3) . . . . ?
O3 N4 C36 C35 177.2(3) . . . . ?
O4 N4 C36 C35 -2.5(4) . . . . ?
C22 C17 C18 C19 60.6(3) . . . . ?
C2 C17 C18 C19 -60.9(3) . . . . ?
C33 C32 C31 C30 -2.8(4) . . . . ?
C33 C32 C31 N3 177.4(3) . . . . ?
O1 N3 C31 C30 5.3(4) . . . . ?
O2 N3 C31 C30 -175.4(3) . . . . ?
O1 N3 C31 C32 -174.9(3) . . . . ?
O2 N3 C31 C32 4.4(4) . . . . ?
C32 C31 C30 C29 1.1(5) . . . . ?
N3 C31 C30 C29 -179.1(3) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C19 C23 C25 C24 -60.0(3) . . . . ?
C19 C23 C25 C2 62.9(3) . . . . ?
C21 C24 C25 C23 61.6(3) . . . . ?
C21 C24 C25 C2 -59.0(3) . . . . ?
C1 C2 C25 C23 174.0(2) . . . . ?
C3 C2 C25 C23 59.8(3) . . . . ?
C17 C2 C25 C23 -62.9(3) . . . . ?
C1 C2 C25 C24 -66.1(3) . . . . ?
C3 C2 C25 C24 179.7(2) . . . . ?
C17 C2 C25 C24 57.0(3) . . . . ?
C8 C9 C10 C5 -2.3(4) . . . . ?
C8 C9 C10 C11 172.2(3) . . . . ?
C6 C5 C10 C9 5.2(4) . . . . ?
N1 C5 C10 C9 -176.7(2) . . . . ?
C6 C5 C10 C11 -169.0(3) . . . . ?
N1 C5 C10 C11 9.1(4) . . . . ?
C13 C11 C10 C9 54.2(4) . . . . ?
C12 C11 C10 C9 -67.6(3) . . . . ?
C13 C11 C10 C5 -131.7(3) . . . . ?
C12 C11 C10 C5 106.5(3) . . . . ?
N2 C39 C34 C35 179.7(3) . . . . ?
C38 C39 C34 C35 -0.5(4) . . . . ?
N2 C39 C34 S1 8.2(4) . . . . ?
C38 C39 C34 S1 -171.9(2) . . . . ?
C33 S1 C34 C35 160.8(2) . . . . ?
C33 S1 C34 C39 -27.5(3) . . . . ?
C5 C6 C14 C16 127.3(3) . . . . ?
C7 C6 C14 C16 -57.9(4) . . . . ?
C5 C6 C14 C15 -109.7(3) . . . . ?
C7 C6 C14 C15 65.1(3) . . . . ?
C36 C37 C38 C39 -2.8(4) . . . . ?
N2 C39 C38 C37 -177.7(3) . . . . ?
C34 C39 C38 C37 2.5(4) . . . . ?
C37 C36 C35 C34 0.8(4) . . . . ?
N4 C36 C35 C34 -178.9(3) . . . . ?
C39 C34 C35 C36 -1.1(4) . . . . ?
S1 C34 C35 C36 170.6(2) . . . . ?
C25 C24 C21 C20 -62.1(3) . . . . ?
C25 C24 C21 C22 58.8(3) . . . . ?
C19 C20 C21 C24 60.4(3) . . . . ?
C19 C20 C21 C22 -59.6(3) . . . . ?
C17 C22 C21 C24 -60.8(3) . . . . ?
C17 C22 C21 C20 59.0(3) . . . . ?
C17 C18 C19 C20 -61.5(3) . . . . ?
C17 C18 C19 C23 58.4(3) . . . . ?
C21 C20 C19 C18 60.1(3) . . . . ?
C21 C20 C19 C23 -59.3(3) . . . . ?
C25 C23 C19 C18 -59.5(3) . . . . ?
C25 C23 C19 C20 59.6(3) . . . . ?

_refine_diff_density_max         1.834
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.121



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Au8
_database_code_depnum_ccdc_archive 'CCDC 1911238'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-11-12 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         'C40 H50 Au N3, C H2 Cl2'
_chemical_formula_sum            'C41 H52 Au Cl2 N3'
_chemical_formula_weight         854.72

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.45120(10)
_cell_length_b                   18.0543(2)
_cell_length_c                   38.7653(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7314.59(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    42612
_cell_measurement_theta_min      3.0810
_cell_measurement_theta_max      32.7100

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.202
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            122432
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8809
_reflns_number_gt                8052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_cell_refinement       
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_data_reduction        
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8809
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.009
_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
Au1 Au 0.09393(2) 0.61346(2) 0.61700(2) 0.01442(5) Uani 1 1 d . . . . .
Cl1 Cl 0.58371(9) 0.64245(6) 0.56539(3) 0.0395(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71734(11) 0.51560(6) 0.59387(3) 0.0490(3) Uani 1 1 d . . . . .
N1 N 0.2437(2) 0.50678(13) 0.65383(6) 0.0132(5) Uani 1 1 d . . . . .
C10 C 0.3201(3) 0.61512(16) 0.68665(8) 0.0159(6) Uani 1 1 d . . . . .
C13 C 0.5541(3) 0.6424(2) 0.67260(10) 0.0264(7) Uani 1 1 d . . . . .
H13A H 0.579227 0.595924 0.682524 0.040 Uiso 1 1 calc R U . . .
H13B H 0.558038 0.680411 0.689904 0.040 Uiso 1 1 calc R U . . .
H13C H 0.611021 0.654695 0.654016 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2773(4) 0.39004(18) 0.68777(9) 0.0253(7) Uani 1 1 d . . . . .
H27A H 0.287652 0.418528 0.708498 0.038 Uiso 1 1 calc R U . . .
H27B H 0.328170 0.345882 0.689227 0.038 Uiso 1 1 calc R U . . .
H27C H 0.188888 0.376845 0.685055 0.038 Uiso 1 1 calc R U . . .
N2 N -0.0175(3) 0.70516(15) 0.61254(7) 0.0207(6) Uani 1 1 d . . . . .
C11 C 0.4170(3) 0.63646(18) 0.65882(8) 0.0180(6) Uani 1 1 d . . . . .
H11A H 0.415180 0.598602 0.640705 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1234(3) 0.43296(18) 0.57600(8) 0.0195(6) Uani 1 1 d . . . . .
H17A H 0.055075 0.415570 0.591321 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2365(3) 0.46125(16) 0.59802(7) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.1980(3) 0.52205(16) 0.62325(7) 0.0139(5) Uani 1 1 d . . . . .
C25 C 0.3409(3) 0.49020(17) 0.57250(8) 0.0170(6) Uani 1 1 d . . . . .
H25A H 0.413506 0.510167 0.585533 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2306(3) 0.55754(17) 0.68278(7) 0.0152(5) Uani 1 1 d . . . . .
C9 C 0.3093(3) 0.65956(19) 0.71606(8) 0.0225(6) Uani 1 1 d . . . . .
H9A H 0.368051 0.697467 0.719620 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3203(3) 0.43574(17) 0.65698(8) 0.0180(6) Uani 1 1 d . . . . .
C24 C 0.2862(3) 0.55052(17) 0.54861(8) 0.0194(6) Uani 1 1 d . . . . .
H24A H 0.257735 0.592271 0.562353 0.023 Uiso 1 1 calc R U . . .
H24B H 0.352801 0.567797 0.533137 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2855(4) 0.39944(17) 0.62243(8) 0.0213(7) Uani 1 1 d . . . . .
H3A H 0.219568 0.362346 0.625815 0.026 Uiso 1 1 calc R U . . .
H3B H 0.360094 0.375499 0.612542 0.026 Uiso 1 1 calc R U . . .
C1S C 0.7293(4) 0.6089(2) 0.58180(10) 0.0302(8) Uani 1 1 d . . . . .
H1SA H 0.795408 0.614177 0.564404 0.036 Uiso 1 1 calc R U . . .
H1SB H 0.754128 0.638193 0.601682 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1274(3) 0.54807(18) 0.70565(8) 0.0185(6) Uani 1 1 d . . . . .
N3 N -0.2357(3) 0.78990(17) 0.60559(9) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.1215(3) 0.5947(2) 0.73447(9) 0.0253(7) Uani 1 1 d . . . . .
H7A H 0.054792 0.589425 0.750137 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1736(3) 0.5204(2) 0.52743(8) 0.0244(7) Uani 1 1 d . . . . .
H21A H 0.139118 0.559667 0.512660 0.029 Uiso 1 1 calc R U . . .
C38 C 0.0263(3) 0.71975(18) 0.55123(9) 0.0241(7) Uani 1 1 d . . . . .
H38A H 0.099960 0.691289 0.553531 0.029 Uiso 1 1 calc R U . . .
C39 C -0.0472(3) 0.73497(17) 0.58031(9) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.2129(3) 0.6483(2) 0.73998(8) 0.0256(7) Uani 1 1 d . . . . .
H8A H 0.209929 0.677085 0.759866 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0695(3) 0.4926(2) 0.55176(8) 0.0237(7) Uani 1 1 d . . . . .
H22A H -0.000611 0.472118 0.538442 0.028 Uiso 1 1 calc R U . . .
H22B H 0.036676 0.533645 0.565266 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0680(3) 0.74060(17) 0.64144(9) 0.0198(6) Uani 1 1 d . . . . .
C29 C -0.0148(3) 0.73190(18) 0.67396(9) 0.0247(7) Uani 1 1 d . . . . .
H29A H 0.058540 0.703185 0.676396 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4626(3) 0.45283(18) 0.66071(9) 0.0240(7) Uani 1 1 d . . . . .
H26A H 0.476186 0.482244 0.681008 0.036 Uiso 1 1 calc R U . . .
H26B H 0.491582 0.479649 0.640800 0.036 Uiso 1 1 calc R U . . .
H26C H 0.509634 0.407337 0.662651 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0174(3) 0.49433(19) 0.69922(9) 0.0238(7) Uani 1 1 d . . . . .
H14A H 0.041620 0.462059 0.679972 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2741(4) 0.39503(19) 0.52850(9) 0.0261(7) Uani 1 1 d . . . . .
H19A H 0.303754 0.353467 0.514342 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3776(4) 0.71094(19) 0.64287(9) 0.0260(7) Uani 1 1 d . . . . .
H12A H 0.290143 0.708306 0.635400 0.039 Uiso 1 1 calc R U . . .
H12B H 0.431606 0.721603 0.623463 0.039 Uiso 1 1 calc R U . . .
H12C H 0.386434 0.749443 0.659781 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3868(3) 0.4263(2) 0.54913(9) 0.0233(7) Uani 1 1 d . . . . .
H23A H 0.452016 0.444307 0.533421 0.028 Uiso 1 1 calc R U . . .
H23B H 0.424193 0.387445 0.563168 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1700(4) 0.3677(2) 0.55345(9) 0.0278(7) Uani 1 1 d . . . . .
H18A H 0.204255 0.328856 0.568036 0.033 Uiso 1 1 calc R U . . .
H18B H 0.098761 0.347504 0.540479 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1782(3) 0.78556(18) 0.63825(10) 0.0257(7) Uani 1 1 d . . . . .
C20 C 0.2200(4) 0.4555(2) 0.50505(9) 0.0309(8) Uani 1 1 d . . . . .
H20A H 0.149386 0.435969 0.491622 0.037 Uiso 1 1 calc R U . . .
H20B H 0.285681 0.472498 0.489231 0.037 Uiso 1 1 calc R U . . .
C34 C -0.1576(3) 0.78004(17) 0.57636(10) 0.0266(7) Uani 1 1 d . . . . .
C15 C -0.1042(3) 0.5369(2) 0.68866(11) 0.0309(8) Uani 1 1 d . . . . .
H15A H -0.087817 0.564497 0.667950 0.046 Uiso 1 1 calc R U . . .
H15B H -0.128093 0.570373 0.706809 0.046 Uiso 1 1 calc R U . . .
H15C H -0.172590 0.502471 0.684641 0.046 Uiso 1 1 calc R U . . .
C36 C -0.1141(4) 0.7904(2) 0.51510(11) 0.0375(10) Uani 1 1 d . . . . .
H36A H -0.136706 0.808549 0.493486 0.045 Uiso 1 1 calc R U . . .
C31 C -0.1742(4) 0.8091(2) 0.69995(11) 0.0378(10) Uani 1 1 d . . . . .
H31A H -0.209606 0.831569 0.719305 0.045 Uiso 1 1 calc R U . . .
C32 C -0.2285(4) 0.8200(2) 0.66782(12) 0.0355(9) Uani 1 1 d . . . . .
H32A H -0.299522 0.850667 0.665736 0.043 Uiso 1 1 calc R U . . .
C35 C -0.1872(4) 0.8080(2) 0.54375(12) 0.0367(10) Uani 1 1 d . . . . .
H35A H -0.257556 0.839113 0.541205 0.044 Uiso 1 1 calc R U . . .
C37 C -0.0080(4) 0.7462(2) 0.51870(10) 0.0316(8) Uani 1 1 d . . . . .
H37A H 0.040891 0.733920 0.499492 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0684(4) 0.7651(2) 0.70320(11) 0.0329(8) Uani 1 1 d . . . . .
H30A H -0.032030 0.757343 0.724802 0.040 Uiso 1 1 calc R U . . .
C40 C -0.3556(4) 0.8292(2) 0.60173(15) 0.0445(11) Uani 1 1 d . . . . .
H40A H -0.410397 0.817960 0.620904 0.067 Uiso 1 1 calc R U . . .
H40B H -0.396370 0.814052 0.580682 0.067 Uiso 1 1 calc R U . . .
H40C H -0.339517 0.881486 0.601032 0.067 Uiso 1 1 calc R U . . .
C16 C -0.0104(4) 0.4451(2) 0.73058(10) 0.0400(10) Uani 1 1 d . . . . .
H16A H 0.066607 0.420159 0.737454 0.060 Uiso 1 1 calc R U . . .
H16B H -0.074367 0.409142 0.724626 0.060 Uiso 1 1 calc R U . . .
H16C H -0.040828 0.475183 0.749276 0.060 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 1.991(3) . ?
Au1 N2 2.032(3) . ?
Cl1 C1S 1.757(4) . ?
Cl2 C1S 1.753(4) . ?
N1 C1 1.307(4) . ?
N1 C5 1.455(4) . ?
N1 C4 1.517(4) . ?
C10 C9 1.399(4) . ?
C10 C5 1.407(4) . ?
C10 C11 1.529(4) . ?
C13 C11 1.533(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 C4 1.519(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2 C28 1.394(4) . ?
N2 C39 1.395(4) . ?
C11 C12 1.536(5) . ?
C11 H11A 0.9800 . ?
C17 C22 1.536(5) . ?
C17 C18 1.545(5) . ?
C17 C2 1.546(4) . ?
C17 H17A 0.9800 . ?
C2 C1 1.524(4) . ?
C2 C3 1.550(4) . ?
C2 C25 1.563(4) . ?
C25 C24 1.540(4) . ?
C25 C23 1.543(4) . ?
C25 H25A 0.9800 . ?
C5 C6 1.406(4) . ?
C9 C8 1.384(5) . ?
C9 H9A 0.9300 . ?
C4 C26 1.526(5) . ?
C4 C3 1.535(4) . ?
C24 C21 1.535(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C6 C7 1.401(4) . ?
C6 C14 1.525(4) . ?
N3 C33 1.403(5) . ?
N3 C34 1.408(5) . ?
N3 C40 1.447(4) . ?
C7 C8 1.376(5) . ?
C7 H7A 0.9300 . ?
C21 C22 1.524(5) . ?
C21 C20 1.536(5) . ?
C21 H21A 0.9800 . ?
C38 C39 1.392(5) . ?
C38 C37 1.395(5) . ?
C38 H38A 0.9300 . ?
C39 C34 1.419(4) . ?
C8 H8A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 C29 1.387(5) . ?
C28 C33 1.414(5) . ?
C29 C30 1.400(5) . ?
C29 H29A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 C16 1.534(5) . ?
C14 C15 1.541(5) . ?
C14 H14A 0.9800 . ?
C19 C20 1.529(5) . ?
C19 C23 1.532(5) . ?
C19 C18 1.536(5) . ?
C19 H19A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C33 C32 1.406(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C34 C35 1.397(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C36 C37 1.373(6) . ?
C36 C35 1.385(7) . ?
C36 H36A 0.9300 . ?
C31 C30 1.367(6) . ?
C31 C32 1.383(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 H37A 0.9300 . ?
C30 H30A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N2 177.27(11) . . ?
C1 N1 C5 122.2(2) . . ?
C1 N1 C4 116.4(2) . . ?
C5 N1 C4 121.3(2) . . ?
C9 C10 C5 117.2(3) . . ?
C9 C10 C11 119.0(3) . . ?
C5 C10 C11 123.5(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N2 C39 117.3(3) . . ?
C28 N2 Au1 121.5(2) . . ?
C39 N2 Au1 121.2(2) . . ?
C10 C11 C13 113.0(3) . . ?
C10 C11 C12 109.1(3) . . ?
C13 C11 C12 109.2(3) . . ?
C10 C11 H11A 108.5 . . ?
C13 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
C22 C17 C18 107.7(3) . . ?
C22 C17 C2 112.7(3) . . ?
C18 C17 C2 108.8(3) . . ?
C22 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C2 C17 H17A 109.2 . . ?
C1 C2 C17 113.0(2) . . ?
C1 C2 C3 102.4(2) . . ?
C17 C2 C3 110.6(3) . . ?
C1 C2 C25 110.5(2) . . ?
C17 C2 C25 107.2(2) . . ?
C3 C2 C25 113.4(3) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 Au1 119.0(2) . . ?
C2 C1 Au1 131.5(2) . . ?
C24 C25 C23 106.9(3) . . ?
C24 C25 C2 111.0(2) . . ?
C23 C25 C2 109.8(3) . . ?
C24 C25 H25A 109.7 . . ?
C23 C25 H25A 109.7 . . ?
C2 C25 H25A 109.7 . . ?
C6 C5 C10 122.2(3) . . ?
C6 C5 N1 118.8(3) . . ?
C10 C5 N1 119.0(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
N1 C4 C27 111.5(3) . . ?
N1 C4 C26 110.6(2) . . ?
C27 C4 C26 108.9(3) . . ?
N1 C4 C3 99.5(2) . . ?
C27 C4 C3 112.6(3) . . ?
C26 C4 C3 113.6(3) . . ?
C21 C24 C25 110.8(3) . . ?
C21 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
Cl2 C1S Cl1 111.5(2) . . ?
Cl2 C1S H1SA 109.3 . . ?
Cl1 C1S H1SA 109.3 . . ?
Cl2 C1S H1SB 109.3 . . ?
Cl1 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 C14 118.7(3) . . ?
C5 C6 C14 123.5(3) . . ?
C33 N3 C34 118.1(3) . . ?
C33 N3 C40 119.4(4) . . ?
C34 N3 C40 118.7(4) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C22 C21 C24 109.4(3) . . ?
C22 C21 C20 108.9(3) . . ?
C24 C21 C20 109.2(3) . . ?
C22 C21 H21A 109.7 . . ?
C24 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 N2 121.8(3) . . ?
C38 C39 C34 118.3(3) . . ?
N2 C39 C34 119.9(3) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C21 C22 C17 110.4(3) . . ?
C21 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C29 C28 N2 121.8(3) . . ?
C29 C28 C33 118.1(3) . . ?
N2 C28 C33 120.1(3) . . ?
C28 C29 C30 121.8(3) . . ?
C28 C29 H29A 119.1 . . ?
C30 C29 H29A 119.1 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C14 C16 112.5(3) . . ?
C6 C14 C15 110.4(3) . . ?
C16 C14 C15 110.1(3) . . ?
C6 C14 H14A 107.9 . . ?
C16 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C20 C19 C23 109.3(3) . . ?
C20 C19 C18 110.0(3) . . ?
C23 C19 C18 109.5(3) . . ?
C20 C19 H19A 109.3 . . ?
C23 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C23 C25 110.1(3) . . ?
C19 C23 H23A 109.6 . . ?
C25 C23 H23A 109.6 . . ?
C19 C23 H23B 109.6 . . ?
C25 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C19 C18 C17 109.6(3) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N3 C33 C32 123.4(3) . . ?
N3 C33 C28 117.3(3) . . ?
C32 C33 C28 119.1(4) . . ?
C19 C20 C21 109.0(3) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C35 C34 N3 123.7(3) . . ?
C35 C34 C39 119.0(4) . . ?
N3 C34 C39 117.2(3) . . ?
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 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 121.2(4) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C9 C10 C11 C13 57.1(4) . . . . ?
C5 C10 C11 C13 -130.2(3) . . . . ?
C9 C10 C11 C12 -64.6(4) . . . . ?
C5 C10 C11 C12 108.1(3) . . . . ?
C22 C17 C2 C1 64.9(3) . . . . ?
C18 C17 C2 C1 -175.7(3) . . . . ?
C22 C17 C2 C3 179.0(3) . . . . ?
C18 C17 C2 C3 -61.6(3) . . . . ?
C22 C17 C2 C25 -57.0(3) . . . . ?
C18 C17 C2 C25 62.4(3) . . . . ?
C5 N1 C1 C2 175.4(2) . . . . ?
C4 N1 C1 C2 -0.1(3) . . . . ?
C5 N1 C1 Au1 -5.5(4) . . . . ?
C4 N1 C1 Au1 179.0(2) . . . . ?
C17 C2 C1 N1 131.9(3) . . . . ?
C3 C2 C1 N1 13.0(3) . . . . ?
C25 C2 C1 N1 -108.0(3) . . . . ?
C17 C2 C1 Au1 -47.0(4) . . . . ?
C3 C2 C1 Au1 -166.0(2) . . . . ?
C25 C2 C1 Au1 73.0(3) . . . . ?
C1 C2 C25 C24 -66.6(3) . . . . ?
C17 C2 C25 C24 56.8(3) . . . . ?
C3 C2 C25 C24 179.1(2) . . . . ?
C1 C2 C25 C23 175.4(2) . . . . ?
C17 C2 C25 C23 -61.2(3) . . . . ?
C3 C2 C25 C23 61.2(3) . . . . ?
C9 C10 C5 C6 5.3(4) . . . . ?
C11 C10 C5 C6 -167.6(3) . . . . ?
C9 C10 C5 N1 -175.8(3) . . . . ?
C11 C10 C5 N1 11.3(4) . . . . ?
C1 N1 C5 C6 94.7(4) . . . . ?
C4 N1 C5 C6 -90.1(3) . . . . ?
C1 N1 C5 C10 -84.2(4) . . . . ?
C4 N1 C5 C10 91.0(3) . . . . ?
C5 C10 C9 C8 -1.3(5) . . . . ?
C11 C10 C9 C8 171.9(3) . . . . ?
C1 N1 C4 C27 -131.9(3) . . . . ?
C5 N1 C4 C27 52.6(4) . . . . ?
C1 N1 C4 C26 106.8(3) . . . . ?
C5 N1 C4 C26 -68.6(3) . . . . ?
C1 N1 C4 C3 -12.9(3) . . . . ?
C5 N1 C4 C3 171.6(3) . . . . ?
C23 C25 C24 C21 60.2(3) . . . . ?
C2 C25 C24 C21 -59.5(3) . . . . ?
N1 C4 C3 C2 20.1(3) . . . . ?
C27 C4 C3 C2 138.3(3) . . . . ?
C26 C4 C3 C2 -97.4(3) . . . . ?
C1 C2 C3 C4 -20.8(3) . . . . ?
C17 C2 C3 C4 -141.4(3) . . . . ?
C25 C2 C3 C4 98.2(3) . . . . ?
C10 C5 C6 C7 -5.0(5) . . . . ?
N1 C5 C6 C7 176.1(3) . . . . ?
C10 C5 C6 C14 170.1(3) . . . . ?
N1 C5 C6 C14 -8.8(4) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C14 C6 C7 C8 -174.7(3) . . . . ?
C25 C24 C21 C22 58.6(3) . . . . ?
C25 C24 C21 C20 -60.5(3) . . . . ?
C37 C38 C39 N2 176.2(3) . . . . ?
C37 C38 C39 C34 -1.5(5) . . . . ?
C28 N2 C39 C38 159.8(3) . . . . ?
Au1 N2 C39 C38 -20.5(4) . . . . ?
C28 N2 C39 C34 -22.4(4) . . . . ?
Au1 N2 C39 C34 157.2(2) . . . . ?
C6 C7 C8 C9 3.3(6) . . . . ?
C10 C9 C8 C7 -2.9(6) . . . . ?
C24 C21 C22 C17 -57.5(3) . . . . ?
C20 C21 C22 C17 61.9(3) . . . . ?
C18 C17 C22 C21 -61.2(3) . . . . ?
C2 C17 C22 C21 58.8(3) . . . . ?
C39 N2 C28 C29 -159.0(3) . . . . ?
Au1 N2 C28 C29 21.3(4) . . . . ?
C39 N2 C28 C33 22.5(4) . . . . ?
Au1 N2 C28 C33 -157.2(2) . . . . ?
N2 C28 C29 C30 -177.5(3) . . . . ?
C33 C28 C29 C30 1.1(5) . . . . ?
C7 C6 C14 C16 -54.1(4) . . . . ?
C5 C6 C14 C16 130.9(4) . . . . ?
C7 C6 C14 C15 69.3(4) . . . . ?
C5 C6 C14 C15 -105.8(4) . . . . ?
C20 C19 C23 C25 62.2(4) . . . . ?
C18 C19 C23 C25 -58.4(4) . . . . ?
C24 C25 C23 C19 -60.8(3) . . . . ?
C2 C25 C23 C19 59.7(3) . . . . ?
C20 C19 C18 C17 -60.3(4) . . . . ?
C23 C19 C18 C17 59.9(4) . . . . ?
C22 C17 C18 C19 59.7(4) . . . . ?
C2 C17 C18 C19 -62.7(4) . . . . ?
C34 N3 C33 C32 155.4(3) . . . . ?
C40 N3 C33 C32 -2.5(5) . . . . ?
C34 N3 C33 C28 -28.2(4) . . . . ?
C40 N3 C33 C28 173.9(3) . . . . ?
C29 C28 C33 N3 -176.0(3) . . . . ?
N2 C28 C33 N3 2.6(5) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
N2 C28 C33 C32 179.2(3) . . . . ?
C23 C19 C20 C21 -60.4(4) . . . . ?
C18 C19 C20 C21 59.9(4) . . . . ?
C22 C21 C20 C19 -60.2(4) . . . . ?
C24 C21 C20 C19 59.3(4) . . . . ?
C33 N3 C34 C35 -156.0(3) . . . . ?
C40 N3 C34 C35 2.0(5) . . . . ?
C33 N3 C34 C39 28.2(4) . . . . ?
C40 N3 C34 C39 -173.8(3) . . . . ?
C38 C39 C34 C35 -0.8(5) . . . . ?
N2 C39 C34 C35 -178.6(3) . . . . ?
C38 C39 C34 N3 175.2(3) . . . . ?
N2 C39 C34 N3 -2.6(5) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
N3 C33 C32 C31 174.6(3) . . . . ?
C28 C33 C32 C31 -1.7(5) . . . . ?
C37 C36 C35 C34 -1.7(6) . . . . ?
N3 C34 C35 C36 -173.3(3) . . . . ?
C39 C34 C35 C36 2.4(5) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C39 C38 C37 C36 2.3(5) . . . . ?
C32 C31 C30 C29 0.5(6) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?

_refine_diff_density_max         1.718
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.085

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1911241'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-11-12 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         'C39 H47 Au N2 S'
_chemical_formula_sum            'C39 H47 Au N2 S'
_chemical_formula_weight         772.81

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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6173(10)
_cell_length_b                   13.9286(6)
_cell_length_c                   19.6070(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.245(7)
_cell_angle_gamma                90
_cell_volume                     3272.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17472
_cell_measurement_theta_min      3.3860
_cell_measurement_theta_max      32.5300

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.590
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            32402
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.123
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7887
_reflns_number_gt                7174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_cell_refinement       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction        
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7887
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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
N1 N 0.30751(13) 0.34936(11) 0.23687(9) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.16742(17) 0.38555(14) 0.29751(12) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.3379(2) 0.43944(14) 0.42129(13) 0.0240(5) Uani 1 1 d . . . . .
H9 H 0.393810 0.458402 0.462561 0.029 Uiso 1 1 calc R U . . .
C5 C 0.28072(16) 0.38124(13) 0.30062(11) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.36690(16) 0.41005(13) 0.36143(11) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.2281(2) 0.44108(14) 0.42076(13) 0.0272(5) Uani 1 1 d . . . . .
H8 H 0.210915 0.459644 0.461638 0.033 Uiso 1 1 calc R U . . .
C11 C 0.48798(17) 0.41648(14) 0.36424(12) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.494816 0.387739 0.320191 0.025 Uiso 1 1 calc R U . . .
C14 C 0.07063(18) 0.36470(17) 0.23081(13) 0.0288(5) Uani 1 1 d . . . . .
H14 H 0.101004 0.343359 0.193070 0.035 Uiso 1 1 calc R U . . .
C7 C 0.14439(19) 0.41520(15) 0.35966(13) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.070679 0.417420 0.359578 0.032 Uiso 1 1 calc R U . . .
C2 C 0.31719(16) 0.35012(13) 0.12042(11) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.37074(18) 0.25654(14) 0.15884(11) 0.0221(4) Uani 1 1 d . . . . .
H3A H 0.345904 0.201861 0.127224 0.026 Uiso 1 1 calc R U . . .
H3B H 0.451417 0.260391 0.172139 0.026 Uiso 1 1 calc R U . . .
C1 C 0.30310(16) 0.40814(14) 0.18336(11) 0.0164(4) Uani 1 1 d . . . . .
C29 C 0.25919(18) 0.65926(14) 0.33001(12) 0.0225(4) Uani 1 1 d . . . . .
H29 H 0.245370 0.594770 0.318309 0.027 Uiso 1 1 calc R U . . .
C27 C 0.42763(19) 0.20588(14) 0.28921(12) 0.0260(5) Uani 1 1 d . . . . .
H27A H 0.494425 0.242510 0.295337 0.039 Uiso 1 1 calc R U . . .
H27B H 0.441105 0.139901 0.280408 0.039 Uiso 1 1 calc R U . . .
H27C H 0.406116 0.210350 0.331933 0.039 Uiso 1 1 calc R U . . .
C4 C 0.33462(18) 0.24526(13) 0.22581(11) 0.0201(4) Uani 1 1 d . . . . .
C28 C 0.27124(17) 0.72280(14) 0.27748(12) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.56406(19) 0.36069(16) 0.42831(13) 0.0285(5) Uani 1 1 d . . . . .
H13A H 0.561879 0.389910 0.472196 0.043 Uiso 1 1 calc R U . . .
H13B H 0.639179 0.361764 0.426442 0.043 Uiso 1 1 calc R U . . .
H13C H 0.538791 0.295441 0.426435 0.043 Uiso 1 1 calc R U . . .
C32 C 0.29839(18) 0.84901(15) 0.36744(13) 0.0259(5) Uani 1 1 d . . . . .
H32 H 0.310388 0.913582 0.379458 0.031 Uiso 1 1 calc R U . . .
C33 C 0.29223(17) 0.81904(14) 0.29890(12) 0.0214(4) Uani 1 1 d . . . . .
C25 C 0.39214(18) 0.39723(14) 0.08058(12) 0.0212(4) Uani 1 1 d . . . . .
H25 H 0.465990 0.410432 0.114771 0.025 Uiso 1 1 calc R U . . .
C17 C 0.19967(17) 0.33418(14) 0.06350(11) 0.0208(4) Uani 1 1 d . . . . .
H17 H 0.148869 0.306797 0.087269 0.025 Uiso 1 1 calc R U . . .
C12 C 0.52477(19) 0.52178(15) 0.36680(13) 0.0273(5) Uani 1 1 d . . . . .
H12A H 0.483215 0.553328 0.323071 0.041 Uiso 1 1 calc R U . . .
H12B H 0.602971 0.524638 0.372110 0.041 Uiso 1 1 calc R U . . .
H12C H 0.511146 0.553248 0.406810 0.041 Uiso 1 1 calc R U . . .
C34 C 0.21944(18) 0.85359(15) 0.15763(12) 0.0242(4) Uani 1 1 d . . . . .
C26 C 0.2322(2) 0.18181(14) 0.21528(13) 0.0279(5) Uani 1 1 d . . . . .
H26A H 0.208525 0.185169 0.257230 0.042 Uiso 1 1 calc R U . . .
H26B H 0.250577 0.116630 0.207723 0.042 Uiso 1 1 calc R U . . .
H26C H 0.172992 0.203705 0.174258 0.042 Uiso 1 1 calc R U . . .
C30 C 0.26718(19) 0.68931(15) 0.39862(12) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.259136 0.644930 0.432098 0.031 Uiso 1 1 calc R U . . .
C24 C 0.40369(19) 0.32646(15) 0.02248(12) 0.0258(5) Uani 1 1 d . . . . .
H24A H 0.453516 0.353353 -0.001476 0.031 Uiso 1 1 calc R U . . .
H24B H 0.435685 0.266594 0.044934 0.031 Uiso 1 1 calc R U . . .
C39 C 0.21170(17) 0.75255(14) 0.15035(12) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.34209(19) 0.49062(15) 0.04184(12) 0.0242(4) Uani 1 1 d . . . . .
H23A H 0.335381 0.537541 0.076819 0.029 Uiso 1 1 calc R U . . .
H23B H 0.391506 0.516733 0.017285 0.029 Uiso 1 1 calc R U . . .
C31 C 0.28703(19) 0.78469(16) 0.41800(13) 0.0275(5) Uani 1 1 d . . . . .
H31 H 0.292569 0.804944 0.464188 0.033 Uiso 1 1 calc R U . . .
C22 C 0.15057(19) 0.42906(15) 0.02661(12) 0.0236(4) Uani 1 1 d . . . . .
H22A H 0.141987 0.474119 0.062236 0.028 Uiso 1 1 calc R U . . .
H22B H 0.077466 0.417323 -0.007660 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2279(2) 0.47209(15) -0.01223(13) 0.0265(5) Uani 1 1 d . . . . .
H21 H 0.196298 0.532627 -0.035237 0.032 Uiso 1 1 calc R U . . .
C18 C 0.21008(19) 0.26481(15) 0.00524(12) 0.0253(4) Uani 1 1 d . . . . .
H18A H 0.238580 0.203521 0.026755 0.030 Uiso 1 1 calc R U . . .
H18B H 0.137179 0.254158 -0.029577 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2392(2) 0.40075(15) -0.06977(12) 0.0304(5) Uani 1 1 d . . . . .
H20A H 0.166507 0.388279 -0.104289 0.036 Uiso 1 1 calc R U . . .
H20B H 0.286974 0.427703 -0.095202 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2897(2) 0.30715(15) -0.03258(12) 0.0263(5) Uani 1 1 d . . . . .
H19 H 0.298163 0.261498 -0.068554 0.032 Uiso 1 1 calc R U . . .
C38 C 0.15143(19) 0.71713(15) 0.08236(12) 0.0258(5) Uani 1 1 d . . . . .
H38 H 0.145819 0.651074 0.075250 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1618(2) 0.91363(16) 0.10146(14) 0.0297(5) Uani 1 1 d . . . . .
H35 H 0.163117 0.979666 0.108675 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0016(2) 0.45662(18) 0.20436(17) 0.0419(7) Uani 1 1 d . . . . .
H15A H -0.027425 0.479702 0.241081 0.063 Uiso 1 1 calc R U . . .
H15B H -0.059015 0.442417 0.161789 0.063 Uiso 1 1 calc R U . . .
H15C H 0.048469 0.504916 0.193758 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1028(2) 0.87629(17) 0.03513(15) 0.0342(6) Uani 1 1 d . . . . .
H36 H 0.065460 0.916754 -0.002452 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1000(2) 0.77738(17) 0.02542(14) 0.0315(5) Uani 1 1 d . . . . .
H37 H 0.063335 0.751510 -0.019521 0.038 Uiso 1 1 calc R U . . .
C16 C -0.0048(2) 0.28472(19) 0.24344(16) 0.0420(7) Uani 1 1 d . . . . .
H16A H 0.039334 0.228843 0.261965 0.063 Uiso 1 1 calc R U . . .
H16B H -0.060622 0.269035 0.198866 0.063 Uiso 1 1 calc R U . . .
H16C H -0.040440 0.306263 0.277371 0.063 Uiso 1 1 calc R U . . .
Au1 Au 0.27828(2) 0.54752(2) 0.19263(2) 0.01649(3) Uani 1 1 d . . . . .
S1 S 0.31297(5) 0.90276(4) 0.23675(3) 0.02949(13) Uani 1 1 d . . . . .
N2 N 0.25804(15) 0.69076(11) 0.20751(10) 0.0206(4) 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
N1 C1 1.318(3) . ?
N1 C5 1.462(2) . ?
N1 C4 1.521(2) . ?
C6 C7 1.401(3) . ?
C6 C5 1.413(3) . ?
C6 C14 1.512(3) . ?
C9 C8 1.382(3) . ?
C9 C10 1.396(3) . ?
C9 H9 0.9300 . ?
C5 C10 1.398(3) . ?
C10 C11 1.514(3) . ?
C8 C7 1.374(4) . ?
C8 H8 0.9300 . ?
C11 C13 1.532(3) . ?
C11 C12 1.534(3) . ?
C11 H11 0.9800 . ?
C14 C16 1.535(3) . ?
C14 C15 1.544(3) . ?
C14 H14 0.9800 . ?
C7 H7 0.9300 . ?
C2 C1 1.531(3) . ?
C2 C25 1.548(3) . ?
C2 C3 1.551(3) . ?
C2 C17 1.568(3) . ?
C3 C4 1.527(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 Au1 1.9838(19) . ?
C29 C30 1.382(3) . ?
C29 C28 1.402(3) . ?
C29 H29 0.9300 . ?
C27 C4 1.520(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 C26 1.525(3) . ?
C28 N2 1.402(3) . ?
C28 C33 1.405(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C32 C33 1.386(3) . ?
C32 C31 1.377(3) . ?
C32 H32 0.9300 . ?
C33 S1 1.764(2) . ?
C25 C23 1.539(3) . ?
C25 C24 1.547(3) . ?
C25 H25 0.9800 . ?
C17 C18 1.533(3) . ?
C17 C22 1.540(3) . ?
C17 H17 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C34 C35 1.393(3) . ?
C34 C39 1.415(3) . ?
C34 S1 1.767(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9300 . ?
C24 C19 1.528(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C39 N2 1.389(3) . ?
C39 C38 1.401(3) . ?
C23 C21 1.520(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C31 H31 0.9300 . ?
C22 C21 1.535(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.543(3) . ?
C21 H21 0.9800 . ?
C18 C19 1.541(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C19 1.532(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 H19 0.9800 . ?
C38 C37 1.385(3) . ?
C38 H38 0.9300 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Au1 N2 2.0439(16) . ?

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 N1 C5 121.89(16) . . ?
C1 N1 C4 115.73(16) . . ?
C5 N1 C4 122.26(15) . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 C14 118.54(19) . . ?
C5 C6 C14 124.2(2) . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C6 C5 C10 122.08(19) . . ?
C6 C5 N1 118.52(19) . . ?
C10 C5 N1 119.35(17) . . ?
C9 C10 C5 117.57(19) . . ?
C9 C10 C11 118.64(19) . . ?
C5 C10 C11 123.69(18) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C11 C13 111.46(17) . . ?
C10 C11 C12 110.44(17) . . ?
C13 C11 C12 110.64(18) . . ?
C10 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C6 C14 C16 111.9(2) . . ?
C6 C14 C15 110.4(2) . . ?
C16 C14 C15 110.1(2) . . ?
C6 C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C1 C2 C25 115.23(16) . . ?
C1 C2 C3 101.24(16) . . ?
C25 C2 C3 111.06(16) . . ?
C1 C2 C17 109.02(15) . . ?
C25 C2 C17 106.97(16) . . ?
C3 C2 C17 113.45(16) . . ?
C4 C3 C2 107.60(15) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N1 C1 C2 109.09(16) . . ?
N1 C1 Au1 120.22(14) . . ?
C2 C1 Au1 130.68(14) . . ?
C30 C29 C28 122.16(19) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C4 C26 110.66(16) . . ?
N1 C4 C27 112.22(16) . . ?
C26 C4 C27 107.83(17) . . ?
N1 C4 C3 99.52(14) . . ?
C26 C4 C3 114.30(18) . . ?
C27 C4 C3 112.25(17) . . ?
C29 C28 N2 120.73(18) . . ?
C29 C28 C33 115.88(19) . . ?
N2 C28 C33 123.34(19) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C32 C31 121.02(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 121.7(2) . . ?
C32 C33 S1 119.68(16) . . ?
C28 C33 S1 118.62(16) . . ?
C23 C25 C2 112.72(16) . . ?
C23 C25 C24 107.09(18) . . ?
C2 C25 C24 108.34(16) . . ?
C23 C25 H25 109.5 . . ?
C2 C25 H25 109.5 . . ?
C24 C25 H25 109.5 . . ?
C18 C17 C22 107.85(18) . . ?
C18 C17 C2 109.70(16) . . ?
C22 C17 C2 111.37(16) . . ?
C18 C17 H17 109.3 . . ?
C22 C17 H17 109.3 . . ?
C2 C17 H17 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C35 C34 C39 121.0(2) . . ?
C35 C34 S1 120.09(17) . . ?
C39 C34 S1 118.70(17) . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C19 C24 C25 110.33(17) . . ?
C19 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N2 C39 C38 121.03(18) . . ?
N2 C39 C34 122.5(2) . . ?
C38 C39 C34 116.5(2) . . ?
C21 C23 C25 110.72(17) . . ?
C21 C23 H23A 109.5 . . ?
C25 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C25 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C30 C31 C32 118.6(2) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C17 C22 C21 110.09(18) . . ?
C17 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C23 C21 C22 109.34(18) . . ?
C23 C21 C20 109.53(19) . . ?
C22 C21 C20 109.28(18) . . ?
C23 C21 H21 109.6 . . ?
C22 C21 H21 109.6 . . ?
C20 C21 H21 109.6 . . ?
C19 C18 C17 109.77(17) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C20 C21 108.66(18) . . ?
C19 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
C24 C19 C18 109.80(18) . . ?
C24 C19 C20 110.23(18) . . ?
C18 C19 C20 108.55(19) . . ?
C24 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C37 C38 C39 122.1(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
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 . . ?
C35 C36 C37 119.0(2) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 Au1 N2 177.05(8) . . ?
C34 S1 C33 98.48(10) . . ?
C39 N2 C28 118.90(16) . . ?
C39 N2 Au1 121.99(14) . . ?
C28 N2 Au1 117.93(13) . . ?

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
C7 C6 C5 C10 -3.4(3) . . . . ?
C14 C6 C5 C10 173.68(19) . . . . ?
C7 C6 C5 N1 179.23(17) . . . . ?
C14 C6 C5 N1 -3.7(3) . . . . ?
C1 N1 C5 C6 82.1(2) . . . . ?
C4 N1 C5 C6 -93.8(2) . . . . ?
C1 N1 C5 C10 -95.4(2) . . . . ?
C4 N1 C5 C10 88.8(2) . . . . ?
C8 C9 C10 C5 -0.6(3) . . . . ?
C8 C9 C10 C11 175.95(18) . . . . ?
C6 C5 C10 C9 3.0(3) . . . . ?
N1 C5 C10 C9 -179.64(17) . . . . ?
C6 C5 C10 C11 -173.32(18) . . . . ?
N1 C5 C10 C11 4.0(3) . . . . ?
C10 C9 C8 C7 -1.4(3) . . . . ?
C9 C10 C11 C13 56.2(2) . . . . ?
C5 C10 C11 C13 -127.5(2) . . . . ?
C9 C10 C11 C12 -67.2(2) . . . . ?
C5 C10 C11 C12 109.1(2) . . . . ?
C7 C6 C14 C16 -59.5(3) . . . . ?
C5 C6 C14 C16 123.4(2) . . . . ?
C7 C6 C14 C15 63.5(3) . . . . ?
C5 C6 C14 C15 -113.6(2) . . . . ?
C9 C8 C7 C6 0.9(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C14 C6 C7 C8 -175.87(19) . . . . ?
C1 C2 C3 C4 26.2(2) . . . . ?
C25 C2 C3 C4 149.02(17) . . . . ?
C17 C2 C3 C4 -90.4(2) . . . . ?
C5 N1 C1 C2 -171.03(16) . . . . ?
C4 N1 C1 C2 5.1(2) . . . . ?
C5 N1 C1 Au1 7.8(2) . . . . ?
C4 N1 C1 Au1 -176.05(13) . . . . ?
C25 C2 C1 N1 -138.99(18) . . . . ?
C3 C2 C1 N1 -19.1(2) . . . . ?
C17 C2 C1 N1 100.76(18) . . . . ?
C25 C2 C1 Au1 42.3(3) . . . . ?
C3 C2 C1 Au1 162.21(15) . . . . ?
C17 C2 C1 Au1 -77.9(2) . . . . ?
C1 N1 C4 C26 -109.1(2) . . . . ?
C5 N1 C4 C26 67.0(2) . . . . ?
C1 N1 C4 C27 130.38(19) . . . . ?
C5 N1 C4 C27 -53.5(2) . . . . ?
C1 N1 C4 C3 11.5(2) . . . . ?
C5 N1 C4 C3 -172.41(17) . . . . ?
C2 C3 C4 N1 -23.0(2) . . . . ?
C2 C3 C4 C26 95.0(2) . . . . ?
C2 C3 C4 C27 -141.84(17) . . . . ?
C30 C29 C28 N2 -177.3(2) . . . . ?
C30 C29 C28 C33 0.1(3) . . . . ?
C31 C32 C33 C28 1.7(3) . . . . ?
C31 C32 C33 S1 -177.38(17) . . . . ?
C29 C28 C33 C32 -1.2(3) . . . . ?
N2 C28 C33 C32 176.2(2) . . . . ?
C29 C28 C33 S1 177.95(15) . . . . ?
N2 C28 C33 S1 -4.7(3) . . . . ?
C1 C2 C25 C23 -65.5(2) . . . . ?
C3 C2 C25 C23 -179.84(17) . . . . ?
C17 C2 C25 C23 55.9(2) . . . . ?
C1 C2 C25 C24 176.19(17) . . . . ?
C3 C2 C25 C24 61.8(2) . . . . ?
C17 C2 C25 C24 -62.4(2) . . . . ?
C1 C2 C17 C18 -172.27(16) . . . . ?
C25 C2 C17 C18 62.52(19) . . . . ?
C3 C2 C17 C18 -60.3(2) . . . . ?
C1 C2 C17 C22 68.4(2) . . . . ?
C25 C2 C17 C22 -56.8(2) . . . . ?
C3 C2 C17 C22 -179.63(16) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C23 C25 C24 C19 -59.7(2) . . . . ?
C2 C25 C24 C19 62.1(2) . . . . ?
C35 C34 C39 N2 -172.87(19) . . . . ?
S1 C34 C39 N2 12.4(3) . . . . ?
C35 C34 C39 C38 5.3(3) . . . . ?
S1 C34 C39 C38 -169.44(15) . . . . ?
C2 C25 C23 C21 -58.4(2) . . . . ?
C24 C25 C23 C21 60.7(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C33 C32 C31 C30 -1.2(3) . . . . ?
C18 C17 C22 C21 -60.2(2) . . . . ?
C2 C17 C22 C21 60.3(2) . . . . ?
C25 C23 C21 C22 58.1(2) . . . . ?
C25 C23 C21 C20 -61.6(2) . . . . ?
C17 C22 C21 C23 -59.5(2) . . . . ?
C17 C22 C21 C20 60.4(2) . . . . ?
C22 C17 C18 C19 61.2(2) . . . . ?
C2 C17 C18 C19 -60.2(2) . . . . ?
C23 C21 C20 C19 59.2(2) . . . . ?
C22 C21 C20 C19 -60.5(2) . . . . ?
C25 C24 C19 C18 -59.0(2) . . . . ?
C25 C24 C19 C20 60.5(2) . . . . ?
C17 C18 C19 C24 57.9(2) . . . . ?
C17 C18 C19 C20 -62.7(2) . . . . ?
C21 C20 C19 C24 -59.0(2) . . . . ?
C21 C20 C19 C18 61.3(2) . . . . ?
N2 C39 C38 C37 176.9(2) . . . . ?
C34 C39 C38 C37 -1.3(3) . . . . ?
C39 C34 C35 C36 -5.3(3) . . . . ?
S1 C34 C35 C36 169.35(18) . . . . ?
C34 C35 C36 C37 1.1(3) . . . . ?
C35 C36 C37 C38 2.9(3) . . . . ?
C39 C38 C37 C36 -2.8(3) . . . . ?
C35 C34 S1 C33 146.74(18) . . . . ?
C39 C34 S1 C33 -38.49(18) . . . . ?
C32 C33 S1 C34 -146.23(18) . . . . ?
C28 C33 S1 C34 34.61(18) . . . . ?
C38 C39 N2 C28 -151.06(19) . . . . ?
C34 C39 N2 C28 27.0(3) . . . . ?
C38 C39 N2 Au1 16.3(3) . . . . ?
C34 C39 N2 Au1 -165.64(15) . . . . ?
C29 C28 N2 C39 145.8(2) . . . . ?
C33 C28 N2 C39 -31.5(3) . . . . ?
C29 C28 N2 Au1 -22.1(2) . . . . ?
C33 C28 N2 Au1 160.63(15) . . . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.083



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Au4
_database_code_depnum_ccdc_archive 'CCDC 1912299'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-11-12 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         'C45 H51 Au N2'
_chemical_formula_sum            'C45 H51 Au N2'
_chemical_formula_weight         816.84

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6669(4)
_cell_length_b                   17.4884(5)
_cell_length_c                   17.3107(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.451(3)
_cell_angle_gamma                90
_cell_volume                     3637.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(6)
_cell_measurement_reflns_used    14559
_cell_measurement_theta_min      3.4660
_cell_measurement_theta_max      32.3670

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    4.078
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140.0(6)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            38084
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.343
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8778
_reflns_number_gt                7515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;


_computing_data_collection       
;                                                               
CrysAlisPro, Agilent Technologies,                              
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)       
(compiled Aug 13 2014,18:06:01)                                 
;
_computing_cell_refinement       
;                                                               
CrysAlisPro, Agilent Technologies,                              
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)       
(compiled Aug 13 2014,18:06:01)                                 
;
_computing_data_reduction        
;                                                               
CrysAlisPro, Agilent Technologies,                              
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)       
(compiled Aug 13 2014,18:06:01)                                 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8778
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
C26 C 0.5234(2) 0.2939(2) 0.02907(18) 0.0367(8) Uani 1 1 d . . . . .
H26A H 0.475960 0.270403 -0.019703 0.055 Uiso 1 1 calc R U . . .
H26B H 0.596572 0.272167 0.042715 0.055 Uiso 1 1 calc R U . . .
H26C H 0.527397 0.347914 0.020397 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4854(3) 0.19629(18) 0.1200(2) 0.0424(9) Uani 1 1 d . . . . .
H27A H 0.443096 0.166901 0.073668 0.064 Uiso 1 1 calc R U . . .
H27B H 0.456870 0.187726 0.164420 0.064 Uiso 1 1 calc R U . . .
H27C H 0.562042 0.180898 0.135633 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2469(3) 0.48747(19) -0.0406(2) 0.0402(8) Uani 1 1 d . . . . .
H15A H 0.217430 0.477561 0.003134 0.060 Uiso 1 1 calc R U . . .
H15B H 0.186941 0.489823 -0.091105 0.060 Uiso 1 1 calc R U . . .
H15C H 0.285996 0.535332 -0.031285 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3844(3) 0.4430(2) -0.1080(2) 0.0458(9) Uani 1 1 d . . . . .
H16A H 0.429683 0.400566 -0.113414 0.069 Uiso 1 1 calc R U . . .
H16B H 0.430431 0.487325 -0.090469 0.069 Uiso 1 1 calc R U . . .
H16C H 0.329308 0.453166 -0.159533 0.069 Uiso 1 1 calc R U . . .
Au1 Au 0.17525(2) 0.36027(2) 0.12969(2) 0.01421(4) Uani 1 1 d . . . . .
C28 C -0.0658(2) 0.35981(14) 0.04247(15) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.4388(2) 0.35899(14) 0.20661(15) 0.0150(5) Uani 1 1 d . . . . .
N2 N 0.01285(17) 0.36428(12) 0.12072(13) 0.0150(4) Uani 1 1 d . . . . .
C17 C 0.4508(2) 0.44633(15) 0.22378(15) 0.0163(5) Uani 1 1 d . . . . .
H17A H 0.445394 0.473345 0.173064 0.020 Uiso 1 1 calc R U . . .
N1 N 0.35637(17) 0.30535(12) 0.07862(12) 0.0151(4) Uani 1 1 d . . . . .
C33 C -0.1609(2) 0.31314(14) 0.02347(15) 0.0147(5) Uani 1 1 d . . . . .
C31 C -0.2227(3) 0.36416(16) -0.11399(17) 0.0231(6) Uani 1 1 d . . . . .
H31A H -0.277002 0.367949 -0.164673 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2744(2) 0.29138(15) -0.00136(15) 0.0159(5) Uani 1 1 d . . . . .
C25 C 0.4434(2) 0.31975(15) 0.28853(15) 0.0184(5) Uani 1 1 d . . . . .
H25A H 0.433976 0.264420 0.280223 0.022 Uiso 1 1 calc R U . . .
C39 C -0.1499(2) 0.26498(15) 0.16396(15) 0.0170(5) Uani 1 1 d . . . . .
C34 C -0.1729(2) 0.25295(15) 0.08002(15) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.5310(2) 0.33108(17) 0.17186(17) 0.0223(6) Uani 1 1 d . . . . .
H3A H 0.566754 0.374482 0.155635 0.027 Uiso 1 1 calc R U . . .
H3B H 0.587008 0.302434 0.212955 0.027 Uiso 1 1 calc R U . . .
C45 C -0.0267(2) 0.38226(15) 0.18583(15) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.4763(2) 0.28015(16) 0.09818(16) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.3317(2) 0.34156(14) 0.13692(15) 0.0149(5) Uani 1 1 d . . . . .
C40 C -0.1106(2) 0.33947(15) 0.20384(15) 0.0161(5) Uani 1 1 d . . . . .
C35 C -0.2072(2) 0.18063(16) 0.04796(16) 0.0195(6) Uani 1 1 d . . . . .
H35A H -0.221195 0.172170 -0.007419 0.023 Uiso 1 1 calc R U . . .
C41 C -0.1489(2) 0.36491(16) 0.26700(16) 0.0214(6) Uani 1 1 d . . . . .
H41A H -0.205989 0.338139 0.277975 0.026 Uiso 1 1 calc R U . . .
C37 C -0.1984(2) 0.13280(16) 0.17897(18) 0.0254(6) Uani 1 1 d . . . . .
H37A H -0.207214 0.093099 0.212160 0.030 Uiso 1 1 calc R U . . .
C32 C -0.2395(2) 0.31829(15) -0.05402(15) 0.0191(5) Uani 1 1 d . . . . .
H32A H -0.304870 0.290041 -0.065515 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5732(2) 0.42200(17) 0.36664(16) 0.0231(6) Uani 1 1 d . . . . .
H19A H 0.646592 0.431590 0.406341 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5570(2) 0.33623(16) 0.35242(17) 0.0224(6) Uani 1 1 d . . . . .
H24A H 0.561094 0.311022 0.403196 0.027 Uiso 1 1 calc R U . . .
H24B H 0.615992 0.315974 0.333715 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2061(2) 0.16708(17) 0.04837(19) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.262040 0.181865 0.099742 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5655(2) 0.46229(16) 0.28649(15) 0.0206(6) Uani 1 1 d . . . . .
H18A H 0.623762 0.443705 0.266030 0.025 Uiso 1 1 calc R U . . .
H18B H 0.575553 0.516921 0.295561 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0203(2) 0.44386(15) 0.23611(15) 0.0193(5) Uani 1 1 d . . . . .
H44A H 0.079167 0.470176 0.227141 0.023 Uiso 1 1 calc R U . . .
C38 C -0.1629(2) 0.20342(17) 0.21226(16) 0.0225(6) Uani 1 1 d . . . . .
H38A H -0.147048 0.210508 0.268027 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3689(2) 0.43625(17) 0.33801(16) 0.0236(6) Uani 1 1 d . . . . .
H21A H 0.310407 0.455400 0.358848 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2073(2) 0.22533(15) -0.01620(16) 0.0201(6) Uani 1 1 d . . . . .
C36 C -0.2210(2) 0.12081(16) 0.09692(18) 0.0236(6) Uani 1 1 d . . . . .
H36A H -0.245259 0.073193 0.074299 0.028 Uiso 1 1 calc R U . . .
C43 C -0.0179(2) 0.46702(16) 0.29891(16) 0.0230(6) Uani 1 1 d . . . . .
H43A H 0.014898 0.508522 0.331205 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3617(2) 0.47750(15) 0.25854(16) 0.0209(6) Uani 1 1 d . . . . .
H22A H 0.372840 0.531928 0.268652 0.025 Uiso 1 1 calc R U . . .
H22B H 0.288473 0.469953 0.219324 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3534(2) 0.35070(16) 0.32203(16) 0.0216(6) Uani 1 1 d . . . . .
H23A H 0.280466 0.341138 0.283111 0.026 Uiso 1 1 calc R U . . .
H23B H 0.357593 0.324418 0.372263 0.026 Uiso 1 1 calc R U . . .
C29 C -0.0472(2) 0.40229(15) -0.02071(15) 0.0192(6) Uani 1 1 d . . . . .
H29A H 0.018746 0.429723 -0.010503 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0911(3) 0.1656(2) 0.0611(2) 0.0380(8) Uani 1 1 d . . . . .
H12A H 0.074037 0.215538 0.076905 0.057 Uiso 1 1 calc R U . . .
H12B H 0.092038 0.129470 0.103088 0.057 Uiso 1 1 calc R U . . .
H12C H 0.035525 0.150845 0.011284 0.057 Uiso 1 1 calc R U . . .
C42 C -0.1046(2) 0.42861(18) 0.31361(17) 0.0261(6) Uani 1 1 d . . . . .
H42A H -0.132929 0.445166 0.354171 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2655(2) 0.34755(16) -0.06134(16) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.1271(3) 0.26867(19) -0.15551(18) 0.0330(7) Uani 1 1 d . . . . .
H8A H 0.079132 0.260269 -0.207913 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1906(3) 0.33410(18) -0.13850(18) 0.0283(7) Uani 1 1 d . . . . .
H7A H 0.183272 0.370100 -0.179401 0.034 Uiso 1 1 calc R U . . .
C30 C -0.1242(2) 0.40438(16) -0.09767(16) 0.0241(6) Uani 1 1 d . . . . .
H30A H -0.109746 0.432876 -0.138564 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2338(3) 0.08643(18) 0.0254(2) 0.0360(8) Uani 1 1 d . . . . .
H13A H 0.304598 0.087151 0.016069 0.054 Uiso 1 1 calc R U . . .
H13B H 0.177313 0.070080 -0.023300 0.054 Uiso 1 1 calc R U . . .
H13C H 0.236760 0.051664 0.068906 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1343(2) 0.21563(17) -0.09543(18) 0.0279(7) Uani 1 1 d . . . . .
H9A H 0.089542 0.172276 -0.107683 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3266(3) 0.42350(17) -0.04478(18) 0.0258(6) Uani 1 1 d . . . . .
H14A H 0.384021 0.420052 0.008574 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4829(3) 0.45203(18) 0.40039(16) 0.0279(7) Uani 1 1 d . . . . .
H20A H 0.488547 0.426664 0.451375 0.033 Uiso 1 1 calc R U . . .
H20B H 0.492437 0.506534 0.410596 0.033 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
C26 C4 1.515(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C4 1.510(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 C14 1.524(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C14 1.535(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Au1 C1 1.973(3) . ?
Au1 N2 2.015(2) . ?
C28 C29 1.403(3) . ?
C28 C33 1.406(3) . ?
C28 N2 1.407(3) . ?
C2 C1 1.534(3) . ?
C2 C3 1.552(4) . ?
C2 C17 1.554(4) . ?
C2 C25 1.560(3) . ?
N2 C45 1.406(3) . ?
C17 C22 1.537(4) . ?
C17 C18 1.539(3) . ?
C17 H17A 0.9800 . ?
N1 C1 1.310(3) . ?
N1 C5 1.465(3) . ?
N1 C4 1.514(3) . ?
C33 C32 1.397(3) . ?
C33 C34 1.477(3) . ?
C31 C32 1.381(4) . ?
C31 C30 1.382(4) . ?
C31 H31A 0.9300 . ?
C5 C6 1.408(4) . ?
C5 C10 1.409(4) . ?
C25 C23 1.533(4) . ?
C25 C24 1.539(4) . ?
C25 H25A 0.9800 . ?
C39 C38 1.404(4) . ?
C39 C34 1.405(4) . ?
C39 C40 1.485(4) . ?
C34 C35 1.394(4) . ?
C3 C4 1.530(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C45 C44 1.394(4) . ?
C45 C40 1.413(4) . ?
C40 C41 1.402(4) . ?
C35 C36 1.392(4) . ?
C35 H35A 0.9300 . ?
C41 C42 1.386(4) . ?
C41 H41A 0.9300 . ?
C37 C36 1.373(4) . ?
C37 C38 1.377(4) . ?
C37 H37A 0.9300 . ?
C32 H32A 0.9300 . ?
C19 C24 1.523(4) . ?
C19 C18 1.531(4) . ?
C19 C20 1.532(4) . ?
C19 H19A 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C11 C10 1.516(4) . ?
C11 C13 1.536(4) . ?
C11 C12 1.542(4) . ?
C11 H11A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C44 C43 1.383(4) . ?
C44 H44A 0.9300 . ?
C38 H38A 0.9300 . ?
C21 C23 1.523(4) . ?
C21 C20 1.530(4) . ?
C21 C22 1.530(4) . ?
C21 H21A 0.9800 . ?
C10 C9 1.401(4) . ?
C36 H36A 0.9300 . ?
C43 C42 1.378(4) . ?
C43 H43A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 C30 1.380(4) . ?
C29 H29A 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C42 H42A 0.9300 . ?
C6 C7 1.392(4) . ?
C6 C14 1.518(4) . ?
C8 C9 1.375(4) . ?
C8 C7 1.376(4) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C30 H30A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9300 . ?
C14 H14A 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 Au1 N2 172.41(10) . . ?
C29 C28 C33 117.9(2) . . ?
C29 C28 N2 118.6(2) . . ?
C33 C28 N2 123.4(2) . . ?
C1 C2 C3 102.7(2) . . ?
C1 C2 C17 110.8(2) . . ?
C3 C2 C17 110.0(2) . . ?
C1 C2 C25 113.4(2) . . ?
C3 C2 C25 113.4(2) . . ?
C17 C2 C25 106.6(2) . . ?
C45 N2 C28 117.4(2) . . ?
C45 N2 Au1 124.06(16) . . ?
C28 N2 Au1 117.83(16) . . ?
C22 C17 C18 107.8(2) . . ?
C22 C17 C2 112.5(2) . . ?
C18 C17 C2 109.1(2) . . ?
C22 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C2 C17 H17A 109.1 . . ?
C1 N1 C5 122.5(2) . . ?
C1 N1 C4 115.8(2) . . ?
C5 N1 C4 121.6(2) . . ?
C32 C33 C28 119.0(2) . . ?
C32 C33 C34 119.4(2) . . ?
C28 C33 C34 121.2(2) . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C6 C5 C10 122.3(2) . . ?
C6 C5 N1 116.6(2) . . ?
C10 C5 N1 121.0(2) . . ?
C23 C25 C24 107.5(2) . . ?
C23 C25 C2 111.7(2) . . ?
C24 C25 C2 109.2(2) . . ?
C23 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C38 C39 C34 118.4(2) . . ?
C38 C39 C40 118.8(2) . . ?
C34 C39 C40 122.8(2) . . ?
C35 C34 C39 119.0(2) . . ?
C35 C34 C33 117.8(2) . . ?
C39 C34 C33 123.2(2) . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C44 C45 N2 118.9(2) . . ?
C44 C45 C40 118.3(2) . . ?
N2 C45 C40 122.8(2) . . ?
C27 C4 N1 109.3(2) . . ?
C27 C4 C26 109.5(3) . . ?
N1 C4 C26 113.3(2) . . ?
C27 C4 C3 112.3(3) . . ?
N1 C4 C3 100.1(2) . . ?
C26 C4 C3 112.2(2) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 Au1 120.74(18) . . ?
C2 C1 Au1 129.60(18) . . ?
C41 C40 C45 118.3(2) . . ?
C41 C40 C39 119.5(2) . . ?
C45 C40 C39 121.8(2) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
C42 C41 C40 122.2(3) . . ?
C42 C41 H41A 118.9 . . ?
C40 C41 H41A 118.9 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C24 C19 C18 109.9(2) . . ?
C24 C19 C20 108.7(2) . . ?
C18 C19 C20 110.3(2) . . ?
C24 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C19 C24 C25 110.3(2) . . ?
C19 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C10 C11 C13 111.7(3) . . ?
C10 C11 C12 110.3(3) . . ?
C13 C11 C12 109.0(3) . . ?
C10 C11 H11A 108.6 . . ?
C13 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C19 C18 C17 109.3(2) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C43 C44 C45 122.0(3) . . ?
C43 C44 H44A 119.0 . . ?
C45 C44 H44A 119.0 . . ?
C37 C38 C39 121.5(3) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C23 C21 C20 110.1(2) . . ?
C23 C21 C22 109.4(2) . . ?
C20 C21 C22 108.9(2) . . ?
C23 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C9 C10 C5 116.8(3) . . ?
C9 C10 C11 118.9(3) . . ?
C5 C10 C11 124.2(2) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C21 C22 C17 110.1(2) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C21 C23 C25 110.3(2) . . ?
C21 C23 H23A 109.6 . . ?
C25 C23 H23A 109.6 . . ?
C21 C23 H23B 109.6 . . ?
C25 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42A 120.5 . . ?
C41 C42 H42A 120.5 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 C14 118.8(3) . . ?
C5 C6 C14 123.7(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C6 C14 C15 110.2(3) . . ?
C6 C14 C16 112.9(3) . . ?
C15 C14 C16 110.1(3) . . ?
C6 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
C21 C20 C19 108.7(2) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?

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
C29 C28 N2 C45 127.7(3) . . . . ?
C33 C28 N2 C45 -54.2(3) . . . . ?
C29 C28 N2 Au1 -43.3(3) . . . . ?
C33 C28 N2 Au1 134.8(2) . . . . ?
C1 C2 C17 C22 67.3(3) . . . . ?
C3 C2 C17 C22 -179.9(2) . . . . ?
C25 C2 C17 C22 -56.5(3) . . . . ?
C1 C2 C17 C18 -173.2(2) . . . . ?
C3 C2 C17 C18 -60.3(3) . . . . ?
C25 C2 C17 C18 63.1(3) . . . . ?
C29 C28 C33 C32 -8.1(4) . . . . ?
N2 C28 C33 C32 173.9(2) . . . . ?
C29 C28 C33 C34 164.8(2) . . . . ?
N2 C28 C33 C34 -13.3(4) . . . . ?
C1 N1 C5 C6 90.5(3) . . . . ?
C4 N1 C5 C6 -88.0(3) . . . . ?
C1 N1 C5 C10 -88.6(3) . . . . ?
C4 N1 C5 C10 92.9(3) . . . . ?
C1 C2 C25 C23 -65.2(3) . . . . ?
C3 C2 C25 C23 178.2(2) . . . . ?
C17 C2 C25 C23 57.0(3) . . . . ?
C1 C2 C25 C24 176.1(2) . . . . ?
C3 C2 C25 C24 59.5(3) . . . . ?
C17 C2 C25 C24 -61.8(3) . . . . ?
C38 C39 C34 C35 -0.2(4) . . . . ?
C40 C39 C34 C35 178.6(2) . . . . ?
C38 C39 C34 C33 -179.3(2) . . . . ?
C40 C39 C34 C33 -0.5(4) . . . . ?
C32 C33 C34 C35 40.0(3) . . . . ?
C28 C33 C34 C35 -132.8(3) . . . . ?
C32 C33 C34 C39 -140.9(3) . . . . ?
C28 C33 C34 C39 46.3(4) . . . . ?
C1 C2 C3 C4 -15.7(3) . . . . ?
C17 C2 C3 C4 -133.7(2) . . . . ?
C25 C2 C3 C4 107.1(3) . . . . ?
C28 N2 C45 C44 -125.7(3) . . . . ?
Au1 N2 C45 C44 44.7(3) . . . . ?
C28 N2 C45 C40 55.8(3) . . . . ?
Au1 N2 C45 C40 -133.8(2) . . . . ?
C1 N1 C4 C27 100.2(3) . . . . ?
C5 N1 C4 C27 -81.1(3) . . . . ?
C1 N1 C4 C26 -137.4(3) . . . . ?
C5 N1 C4 C26 41.2(3) . . . . ?
C1 N1 C4 C3 -17.8(3) . . . . ?
C5 N1 C4 C3 160.9(2) . . . . ?
C2 C3 C4 C27 -96.5(3) . . . . ?
C2 C3 C4 N1 19.3(3) . . . . ?
C2 C3 C4 C26 139.7(3) . . . . ?
C5 N1 C1 C2 -170.2(2) . . . . ?
C4 N1 C1 C2 8.5(3) . . . . ?
C5 N1 C1 Au1 13.4(3) . . . . ?
C4 N1 C1 Au1 -167.94(18) . . . . ?
C3 C2 C1 N1 4.8(3) . . . . ?
C17 C2 C1 N1 122.3(2) . . . . ?
C25 C2 C1 N1 -117.9(2) . . . . ?
C3 C2 C1 Au1 -179.2(2) . . . . ?
C17 C2 C1 Au1 -61.7(3) . . . . ?
C25 C2 C1 Au1 58.0(3) . . . . ?
C44 C45 C40 C41 5.3(4) . . . . ?
N2 C45 C40 C41 -176.2(2) . . . . ?
C44 C45 C40 C39 -168.2(2) . . . . ?
N2 C45 C40 C39 10.3(4) . . . . ?
C38 C39 C40 C41 -39.0(4) . . . . ?
C34 C39 C40 C41 142.2(3) . . . . ?
C38 C39 C40 C45 134.4(3) . . . . ?
C34 C39 C40 C45 -44.3(4) . . . . ?
C39 C34 C35 C36 1.2(4) . . . . ?
C33 C34 C35 C36 -179.7(2) . . . . ?
C45 C40 C41 C42 -2.3(4) . . . . ?
C39 C40 C41 C42 171.4(3) . . . . ?
C30 C31 C32 C33 1.9(4) . . . . ?
C28 C33 C32 C31 4.3(4) . . . . ?
C34 C33 C32 C31 -168.6(2) . . . . ?
C18 C19 C24 C25 -58.6(3) . . . . ?
C20 C19 C24 C25 62.2(3) . . . . ?
C23 C25 C24 C19 -60.9(3) . . . . ?
C2 C25 C24 C19 60.5(3) . . . . ?
C24 C19 C18 C17 59.3(3) . . . . ?
C20 C19 C18 C17 -60.5(3) . . . . ?
C22 C17 C18 C19 60.1(3) . . . . ?
C2 C17 C18 C19 -62.4(3) . . . . ?
N2 C45 C44 C43 176.9(2) . . . . ?
C40 C45 C44 C43 -4.5(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C34 C39 C38 C37 -0.8(4) . . . . ?
C40 C39 C38 C37 -179.6(3) . . . . ?
C6 C5 C10 C9 3.2(4) . . . . ?
N1 C5 C10 C9 -177.7(2) . . . . ?
C6 C5 C10 C11 -174.0(2) . . . . ?
N1 C5 C10 C11 5.0(4) . . . . ?
C13 C11 C10 C9 59.8(3) . . . . ?
C12 C11 C10 C9 -61.6(3) . . . . ?
C13 C11 C10 C5 -123.0(3) . . . . ?
C12 C11 C10 C5 115.6(3) . . . . ?
C38 C37 C36 C35 0.2(4) . . . . ?
C34 C35 C36 C37 -1.2(4) . . . . ?
C45 C44 C43 C42 0.4(4) . . . . ?
C23 C21 C22 C17 -58.4(3) . . . . ?
C20 C21 C22 C17 62.0(3) . . . . ?
C18 C17 C22 C21 -61.4(3) . . . . ?
C2 C17 C22 C21 58.9(3) . . . . ?
C20 C21 C23 C25 -60.2(3) . . . . ?
C22 C21 C23 C25 59.5(3) . . . . ?
C24 C25 C23 C21 59.3(3) . . . . ?
C2 C25 C23 C21 -60.4(3) . . . . ?
C33 C28 C29 C30 6.0(4) . . . . ?
N2 C28 C29 C30 -175.8(2) . . . . ?
C44 C43 C42 C41 2.8(4) . . . . ?
C40 C41 C42 C43 -1.8(4) . . . . ?
C10 C5 C6 C7 -2.9(4) . . . . ?
N1 C5 C6 C7 178.0(2) . . . . ?
C10 C5 C6 C14 172.6(3) . . . . ?
N1 C5 C6 C14 -6.5(4) . . . . ?
C9 C8 C7 C6 1.8(5) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C14 C6 C7 C8 -175.4(3) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C32 C31 C30 C29 -4.1(4) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C5 C10 C9 C8 -1.0(4) . . . . ?
C11 C10 C9 C8 176.4(3) . . . . ?
C7 C6 C14 C15 71.8(3) . . . . ?
C5 C6 C14 C15 -103.8(3) . . . . ?
C7 C6 C14 C16 -51.8(4) . . . . ?
C5 C6 C14 C16 132.7(3) . . . . ?
C23 C21 C20 C19 59.8(3) . . . . ?
C22 C21 C20 C19 -60.2(3) . . . . ?
C24 C19 C20 C21 -60.4(3) . . . . ?
C18 C19 C20 C21 60.1(3) . . . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.101



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1911239'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-11-12 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         'C39 H47 Au N2 O, C H2 Cl2'
_chemical_formula_sum            'C40 H49 Au Cl2 N2 O'
_chemical_formula_weight         841.68

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.0502(2)
_cell_length_b                   17.6546(3)
_cell_length_c                   39.3833(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6987.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    22698
_cell_measurement_theta_min      3.7100
_cell_measurement_theta_max      32.7370

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.398
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            64151
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6853
_reflns_number_gt                6212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;



_computing_data_collection       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_cell_refinement       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction        
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6853
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_restrained_S_all      1.461
_refine_ls_shift/su_max          0.001
_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
Au1 Au 0.91287(2) 0.87489(2) 0.11692(2) 0.01229(8) Uani 1 1 d . . . . .
N1 N 0.7586(5) 0.9825(3) 0.15457(14) 0.0090(11) Uani 1 1 d . . . . .
N2 N 1.0277(6) 0.7809(3) 0.11129(15) 0.0150(12) Uani 1 1 d . . . . .
C10 C 0.6737(6) 0.8696(4) 0.18483(17) 0.0143(13) Uani 1 1 d . . . . .
C13 C 0.4273(7) 0.8519(4) 0.1726(2) 0.0230(17) Uani 1 1 d . . . . .
H13A H 0.410115 0.898768 0.184172 0.034 Uiso 1 1 calc R U . . .
H13B H 0.419641 0.810621 0.188319 0.034 Uiso 1 1 calc R U . . .
H13C H 0.363926 0.845499 0.154586 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0858(6) 0.7453(4) 0.13925(17) 0.0120(14) Uani 1 1 d . . . . .
C18 C 0.8453(8) 1.1332(4) 0.05888(18) 0.0218(16) Uani 1 1 d . . . . .
H18A H 0.810556 1.171669 0.074082 0.026 Uiso 1 1 calc R U . . .
H18B H 0.919966 1.154799 0.046604 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8799(7) 0.8837(4) 0.23231(18) 0.0195(15) Uani 1 1 d . . . . .
H7A H 0.948819 0.887581 0.247973 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5690(7) 0.8534(4) 0.15766(16) 0.0124(13) Uani 1 1 d . . . . .
H11A H 0.573423 0.893331 0.140414 0.015 Uiso 1 1 calc R U . . .
C17 C 0.8925(7) 1.0640(4) 0.07966(17) 0.0142(14) Uani 1 1 d . . . . .
H17A H 0.963906 1.079604 0.095104 0.017 Uiso 1 1 calc R U . . .
C24 C 0.6180(7) 1.0764(4) 0.0533(2) 0.0204(16) Uani 1 1 d . . . . .
H24A H 0.549783 1.060249 0.037436 0.025 Uiso 1 1 calc R U . . .
H24B H 0.580185 1.115104 0.067897 0.025 Uiso 1 1 calc R U . . .
C1 C 0.8086(6) 0.9692(4) 0.12443(17) 0.0118(13) Uani 1 1 d . . . . .
C4 C 0.6829(7) 1.0561(4) 0.15874(17) 0.0127(14) Uani 1 1 d . . . . .
C5 C 0.7683(7) 0.9282(4) 0.18227(17) 0.0118(13) Uani 1 1 d . . . . .
C39 C 1.0682(7) 0.7547(4) 0.07931(18) 0.0142(14) Uani 1 1 d . . . . .
C6 C 0.8743(7) 0.9345(4) 0.20517(18) 0.0139(14) Uani 1 1 d . . . . .
C2 C 0.7730(7) 1.0341(4) 0.10071(17) 0.0117(13) Uani 1 1 d . . . . .
C12 C 0.5978(8) 0.7774(4) 0.1406(2) 0.0216(16) Uani 1 1 d . . . . .
H12A H 0.686761 0.777578 0.131759 0.032 Uiso 1 1 calc R U . . .
H12B H 0.535791 0.769398 0.122442 0.032 Uiso 1 1 calc R U . . .
H12C H 0.588967 0.737412 0.157007 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6642(7) 1.0083(4) 0.07492(18) 0.0145(14) Uani 1 1 d . . . . .
H25A H 0.588112 0.987392 0.087315 0.017 Uiso 1 1 calc R U . . .
C29 C 1.0366(7) 0.7542(4) 0.17177(19) 0.0170(15) Uani 1 1 d . . . . .
H29A H 0.961388 0.784058 0.175070 0.020 Uiso 1 1 calc R U . . .
C30 C 1.0960(8) 0.7200(4) 0.1996(2) 0.0238(17) Uani 1 1 d . . . . .
H30A H 1.061382 0.727721 0.221273 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8365(7) 0.9805(4) 0.02996(18) 0.0183(15) Uani 1 1 d . . . . .
H21A H 0.871120 0.941813 0.014447 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6844(7) 0.8208(4) 0.21254(18) 0.0169(15) Uani 1 1 d . . . . .
H9A H 0.621882 0.782381 0.215114 0.020 Uiso 1 1 calc R U . . .
C14 C 0.9877(7) 0.9917(4) 0.2012(2) 0.0199(16) Uani 1 1 d . . . . .
H14A H 0.963411 1.027331 0.183175 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9463(7) 1.0048(4) 0.05478(18) 0.0157(14) Uani 1 1 d . . . . .
H22A H 0.978053 0.960991 0.067257 0.019 Uiso 1 1 calc R U . . .
H22B H 1.020646 1.025890 0.042224 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7236(8) 1.0957(4) 0.12583(17) 0.0166(15) Uani 1 1 d . . . . .
H3A H 0.794011 1.131939 0.130270 0.020 Uiso 1 1 calc R U . . .
H3B H 0.648287 1.122528 0.116251 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7183(7) 0.9483(4) 0.04993(17) 0.0145(14) Uani 1 1 d . . . . .
H23A H 0.746269 0.903740 0.062409 0.017 Uiso 1 1 calc R U . . .
H23B H 0.648429 0.933459 0.034300 0.017 Uiso 1 1 calc R U . . .
C38 C 1.0000(8) 0.7740(4) 0.0497(2) 0.0209(16) Uani 1 1 d . . . . .
H38A H 0.924585 0.804315 0.051150 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5341(7) 1.0407(4) 0.1606(2) 0.0192(15) Uani 1 1 d . . . . .
H27A H 0.515592 1.008935 0.179863 0.029 Uiso 1 1 calc R U . . .
H27B H 0.505614 1.015706 0.140255 0.029 Uiso 1 1 calc R U . . .
H27C H 0.487084 1.087755 0.163036 0.029 Uiso 1 1 calc R U . . .
C15 C 1.1163(7) 0.9513(4) 0.1907(2) 0.0254(17) Uani 1 1 d . . . . .
H15A H 1.186727 0.987734 0.188604 0.038 Uiso 1 1 calc R U . . .
H15B H 1.103052 0.926436 0.169278 0.038 Uiso 1 1 calc R U . . .
H15C H 1.139611 0.914457 0.207601 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7255(8) 1.1001(4) 0.19008(18) 0.0187(15) Uani 1 1 d . . . . .
H26A H 0.818936 1.111108 0.188718 0.028 Uiso 1 1 calc R U . . .
H26B H 0.708178 1.070437 0.210007 0.028 Uiso 1 1 calc R U . . .
H26C H 0.676384 1.146694 0.191296 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7849(8) 0.8277(4) 0.23632(19) 0.0209(16) Uani 1 1 d . . . . .
H8A H 0.788618 0.795006 0.254817 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4096(2) 0.86341(13) 0.06585(7) 0.0444(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2766(2) 0.99862(14) 0.09176(7) 0.0434(6) Uani 1 1 d . . . . .
O1 O 1.2559(5) 0.6879(3) 0.10404(16) 0.0284(13) Uani 1 1 d . . . . .
C33 C 1.1979(7) 0.6982(4) 0.1355(2) 0.0200(16) Uani 1 1 d . . . . .
C37 C 1.0421(9) 0.7492(4) 0.0181(2) 0.0263(18) Uani 1 1 d . . . . .
H37A H 0.995049 0.762916 -0.001297 0.032 Uiso 1 1 calc R U . . .
C34 C 1.1796(7) 0.7082(4) 0.0758(2) 0.0208(16) Uani 1 1 d . . . . .
C20 C 0.7907(8) 1.0497(4) 0.00961(19) 0.0237(17) Uani 1 1 d . . . . .
H20A H 0.864923 1.070357 -0.003123 0.028 Uiso 1 1 calc R U . . .
H20B H 0.721975 1.034943 -0.006363 0.028 Uiso 1 1 calc R U . . .
C35 C 1.2220(9) 0.6829(4) 0.0445(2) 0.0282(19) Uani 1 1 d . . . . .
H35A H 1.296232 0.651614 0.042966 0.034 Uiso 1 1 calc R U . . .
C31 C 1.2069(8) 0.6743(4) 0.1952(2) 0.0281(19) Uani 1 1 d . . . . .
H31A H 1.247245 0.651192 0.213812 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7369(8) 1.1091(4) 0.03374(19) 0.0222(17) Uani 1 1 d . . . . .
H19A H 0.707738 1.153354 0.020691 0.027 Uiso 1 1 calc R U . . .
C32 C 1.2569(8) 0.6635(4) 0.1628(2) 0.0259(19) Uani 1 1 d . . . . .
H32A H 1.330715 0.632611 0.159481 0.031 Uiso 1 1 calc R U . . .
C1S C 0.2606(8) 0.9025(5) 0.0808(2) 0.0282(19) Uani 1 1 d . . . . .
H1SA H 0.231403 0.874266 0.100586 0.034 Uiso 1 1 calc R U . . .
H1SB H 0.192827 0.897390 0.063435 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0100(9) 1.0368(5) 0.2339(2) 0.0304(19) Uani 1 1 d . . . . .
H16A H 0.926391 1.056077 0.241888 0.046 Uiso 1 1 calc R U . . .
H16B H 1.069312 1.078186 0.229396 0.046 Uiso 1 1 calc R U . . .
H16C H 1.048211 1.004325 0.250825 0.046 Uiso 1 1 calc R U . . .
C36 C 1.1537(9) 0.7040(4) 0.0154(2) 0.033(2) Uani 1 1 d . . . . .
H36A H 1.182975 0.687821 -0.005848 0.040 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 1.989(6) . ?
Au1 N2 2.033(6) . ?
N1 C1 1.310(8) . ?
N1 C5 1.455(8) . ?
N1 C4 1.515(8) . ?
N2 C28 1.396(9) . ?
N2 C39 1.402(9) . ?
C10 C9 1.395(10) . ?
C10 C5 1.409(9) . ?
C10 C11 1.528(9) . ?
C13 C11 1.540(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 C29 1.382(10) . ?
C28 C33 1.408(10) . ?
C18 C19 1.533(11) . ?
C18 C17 1.546(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C7 C8 1.384(10) . ?
C7 C6 1.396(10) . ?
C7 H7A 0.9300 . ?
C11 C12 1.528(9) . ?
C11 H11A 0.9800 . ?
C17 C22 1.531(9) . ?
C17 C2 1.552(9) . ?
C17 H17A 0.9800 . ?
C24 C19 1.534(10) . ?
C24 C25 1.545(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C1 C2 1.521(9) . ?
C4 C26 1.520(9) . ?
C4 C27 1.523(10) . ?
C4 C3 1.528(9) . ?
C5 C6 1.400(10) . ?
C39 C34 1.396(10) . ?
C39 C38 1.396(11) . ?
C6 C14 1.531(9) . ?
C2 C3 1.552(9) . ?
C2 C25 1.560(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 C23 1.545(9) . ?
C25 H25A 0.9800 . ?
C29 C30 1.388(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.388(12) . ?
C30 H30A 0.9300 . ?
C21 C20 1.532(10) . ?
C21 C23 1.534(10) . ?
C21 C22 1.536(10) . ?
C21 H21A 0.9800 . ?
C9 C8 1.383(10) . ?
C9 H9A 0.9300 . ?
C14 C16 1.529(11) . ?
C14 C15 1.533(10) . ?
C14 H14A 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C38 C37 1.385(11) . ?
C38 H38A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9300 . ?
Cl1 C1S 1.751(9) . ?
Cl2 C1S 1.758(9) . ?
O1 C33 1.382(10) . ?
O1 C34 1.398(10) . ?
C33 C32 1.371(11) . ?
C37 C36 1.381(12) . ?
C37 H37A 0.9300 . ?
C34 C35 1.377(11) . ?
C20 C19 1.515(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C35 C36 1.390(13) . ?
C35 H35A 0.9300 . ?
C31 C32 1.387(12) . ?
C31 H31A 0.9300 . ?
C19 H19A 0.9800 . ?
C32 H32A 0.9300 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C36 H36A 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 N2 176.5(3) . . ?
C1 N1 C5 122.4(5) . . ?
C1 N1 C4 116.4(5) . . ?
C5 N1 C4 121.2(5) . . ?
C28 N2 C39 116.0(6) . . ?
C28 N2 Au1 121.2(5) . . ?
C39 N2 Au1 122.1(4) . . ?
C9 C10 C5 117.2(6) . . ?
C9 C10 C11 119.0(6) . . ?
C5 C10 C11 123.6(6) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C28 N2 122.0(6) . . ?
C29 C28 C33 116.8(6) . . ?
N2 C28 C33 121.2(6) . . ?
C19 C18 C17 109.9(6) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C8 C7 C6 121.2(7) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C10 C11 C12 110.0(6) . . ?
C10 C11 C13 111.9(6) . . ?
C12 C11 C13 109.2(6) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C13 C11 H11A 108.6 . . ?
C22 C17 C18 108.0(6) . . ?
C22 C17 C2 112.5(6) . . ?
C18 C17 C2 108.3(6) . . ?
C22 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C2 C17 H17A 109.3 . . ?
C19 C24 C25 109.5(6) . . ?
C19 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
N1 C1 C2 109.4(5) . . ?
N1 C1 Au1 119.1(5) . . ?
C2 C1 Au1 131.5(5) . . ?
N1 C4 C26 112.7(6) . . ?
N1 C4 C27 110.2(5) . . ?
C26 C4 C27 109.2(6) . . ?
N1 C4 C3 99.5(5) . . ?
C26 C4 C3 112.3(6) . . ?
C27 C4 C3 112.8(6) . . ?
C6 C5 C10 121.7(6) . . ?
C6 C5 N1 118.8(6) . . ?
C10 C5 N1 119.5(6) . . ?
C34 C39 C38 117.0(7) . . ?
C34 C39 N2 121.1(7) . . ?
C38 C39 N2 121.9(6) . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 C14 118.1(6) . . ?
C5 C6 C14 123.6(6) . . ?
C1 C2 C3 102.2(5) . . ?
C1 C2 C17 113.7(6) . . ?
C3 C2 C17 110.5(5) . . ?
C1 C2 C25 110.2(5) . . ?
C3 C2 C25 113.3(6) . . ?
C17 C2 C25 107.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C25 C24 106.7(6) . . ?
C23 C25 C2 111.6(5) . . ?
C24 C25 C2 110.1(6) . . ?
C23 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C2 C25 H25A 109.5 . . ?
C28 C29 C30 121.9(7) . . ?
C28 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C31 C30 C29 120.0(8) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C20 C21 C23 109.3(6) . . ?
C20 C21 C22 109.0(6) . . ?
C23 C21 C22 109.5(6) . . ?
C20 C21 H21A 109.7 . . ?
C23 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C8 C9 C10 122.1(7) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C16 C14 C6 111.5(6) . . ?
C16 C14 C15 110.2(6) . . ?
C6 C14 C15 110.4(6) . . ?
C16 C14 H14A 108.2 . . ?
C6 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C17 C22 C21 110.1(6) . . ?
C17 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C17 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C4 C3 C2 107.9(5) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C21 C23 C25 110.2(6) . . ?
C21 C23 H23A 109.6 . . ?
C25 C23 H23A 109.6 . . ?
C21 C23 H23B 109.6 . . ?
C25 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C37 C38 C39 121.6(7) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C33 O1 C34 116.7(6) . . ?
C32 C33 O1 117.5(7) . . ?
C32 C33 C28 121.9(8) . . ?
O1 C33 C28 120.6(7) . . ?
C36 C37 C38 120.1(8) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C35 C34 C39 121.9(8) . . ?
C35 C34 O1 117.3(7) . . ?
C39 C34 O1 120.8(7) . . ?
C19 C20 C21 109.4(6) . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C34 C35 C36 120.0(8) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C32 C31 C30 119.1(7) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C20 C19 C18 110.1(6) . . ?
C20 C19 C24 109.4(6) . . ?
C18 C19 C24 109.5(6) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C24 C19 H19A 109.2 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
Cl1 C1S Cl2 112.6(4) . . ?
Cl1 C1S H1SA 109.1 . . ?
Cl2 C1S H1SA 109.1 . . ?
Cl1 C1S H1SB 109.1 . . ?
Cl2 C1S H1SB 109.1 . . ?
H1SA C1S H1SB 107.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?

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
C39 N2 C28 C29 -166.6(6) . . . . ?
Au1 N2 C28 C29 22.1(9) . . . . ?
C39 N2 C28 C33 13.1(9) . . . . ?
Au1 N2 C28 C33 -158.2(5) . . . . ?
C9 C10 C11 C12 -62.5(8) . . . . ?
C5 C10 C11 C12 112.2(7) . . . . ?
C9 C10 C11 C13 59.0(8) . . . . ?
C5 C10 C11 C13 -126.3(7) . . . . ?
C19 C18 C17 C22 59.2(7) . . . . ?
C19 C18 C17 C2 -62.9(7) . . . . ?
C5 N1 C1 C2 175.9(6) . . . . ?
C4 N1 C1 C2 -0.9(8) . . . . ?
C5 N1 C1 Au1 -4.5(8) . . . . ?
C4 N1 C1 Au1 178.7(4) . . . . ?
C1 N1 C4 C26 -131.5(6) . . . . ?
C5 N1 C4 C26 51.6(8) . . . . ?
C1 N1 C4 C27 106.3(7) . . . . ?
C5 N1 C4 C27 -70.5(8) . . . . ?
C1 N1 C4 C3 -12.3(7) . . . . ?
C5 N1 C4 C3 170.8(6) . . . . ?
C9 C10 C5 C6 4.2(10) . . . . ?
C11 C10 C5 C6 -170.6(6) . . . . ?
C9 C10 C5 N1 -177.6(6) . . . . ?
C11 C10 C5 N1 7.5(10) . . . . ?
C1 N1 C5 C6 93.7(8) . . . . ?
C4 N1 C5 C6 -89.6(8) . . . . ?
C1 N1 C5 C10 -84.5(8) . . . . ?
C4 N1 C5 C10 92.2(8) . . . . ?
C28 N2 C39 C34 -13.3(9) . . . . ?
Au1 N2 C39 C34 157.8(5) . . . . ?
C28 N2 C39 C38 167.0(6) . . . . ?
Au1 N2 C39 C38 -21.8(9) . . . . ?
C8 C7 C6 C5 1.0(11) . . . . ?
C8 C7 C6 C14 -176.3(7) . . . . ?
C10 C5 C6 C7 -4.0(10) . . . . ?
N1 C5 C6 C7 177.8(6) . . . . ?
C10 C5 C6 C14 173.1(6) . . . . ?
N1 C5 C6 C14 -5.0(10) . . . . ?
N1 C1 C2 C3 13.7(7) . . . . ?
Au1 C1 C2 C3 -165.9(5) . . . . ?
N1 C1 C2 C17 132.8(6) . . . . ?
Au1 C1 C2 C17 -46.8(8) . . . . ?
N1 C1 C2 C25 -107.0(6) . . . . ?
Au1 C1 C2 C25 73.4(7) . . . . ?
C22 C17 C2 C1 64.9(8) . . . . ?
C18 C17 C2 C1 -175.7(6) . . . . ?
C22 C17 C2 C3 179.2(6) . . . . ?
C18 C17 C2 C3 -61.5(7) . . . . ?
C22 C17 C2 C25 -57.0(7) . . . . ?
C18 C17 C2 C25 62.3(7) . . . . ?
C19 C24 C25 C23 -61.4(7) . . . . ?
C19 C24 C25 C2 59.9(8) . . . . ?
C1 C2 C25 C23 -67.4(7) . . . . ?
C3 C2 C25 C23 178.8(5) . . . . ?
C17 C2 C25 C23 56.7(7) . . . . ?
C1 C2 C25 C24 174.2(6) . . . . ?
C3 C2 C25 C24 60.5(7) . . . . ?
C17 C2 C25 C24 -61.6(7) . . . . ?
N2 C28 C29 C30 -178.8(6) . . . . ?
C33 C28 C29 C30 1.5(10) . . . . ?
C28 C29 C30 C31 -1.0(11) . . . . ?
C5 C10 C9 C8 -1.5(11) . . . . ?
C11 C10 C9 C8 173.6(6) . . . . ?
C7 C6 C14 C16 -53.5(9) . . . . ?
C5 C6 C14 C16 129.4(7) . . . . ?
C7 C6 C14 C15 69.5(9) . . . . ?
C5 C6 C14 C15 -107.7(8) . . . . ?
C18 C17 C22 C21 -60.2(7) . . . . ?
C2 C17 C22 C21 59.3(8) . . . . ?
C20 C21 C22 C17 61.1(7) . . . . ?
C23 C21 C22 C17 -58.4(7) . . . . ?
N1 C4 C3 C2 20.1(7) . . . . ?
C26 C4 C3 C2 139.5(6) . . . . ?
C27 C4 C3 C2 -96.7(7) . . . . ?
C1 C2 C3 C4 -21.3(7) . . . . ?
C17 C2 C3 C4 -142.6(6) . . . . ?
C25 C2 C3 C4 97.2(7) . . . . ?
C20 C21 C23 C25 -60.7(7) . . . . ?
C22 C21 C23 C25 58.7(7) . . . . ?
C24 C25 C23 C21 60.9(7) . . . . ?
C2 C25 C23 C21 -59.4(7) . . . . ?
C34 C39 C38 C37 -0.9(10) . . . . ?
N2 C39 C38 C37 178.7(7) . . . . ?
C10 C9 C8 C7 -1.3(11) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C34 O1 C33 C32 165.6(6) . . . . ?
C34 O1 C33 C28 -17.1(9) . . . . ?
C29 C28 C33 C32 -0.9(10) . . . . ?
N2 C28 C33 C32 179.3(6) . . . . ?
C29 C28 C33 O1 -178.1(6) . . . . ?
N2 C28 C33 O1 2.2(10) . . . . ?
C39 C38 C37 C36 0.1(11) . . . . ?
C38 C39 C34 C35 0.6(10) . . . . ?
N2 C39 C34 C35 -179.0(7) . . . . ?
C38 C39 C34 O1 178.1(6) . . . . ?
N2 C39 C34 O1 -1.6(10) . . . . ?
C33 O1 C34 C35 -165.6(6) . . . . ?
C33 O1 C34 C39 16.9(9) . . . . ?
C23 C21 C20 C19 59.5(8) . . . . ?
C22 C21 C20 C19 -60.1(8) . . . . ?
C39 C34 C35 C36 0.5(11) . . . . ?
O1 C34 C35 C36 -177.1(7) . . . . ?
C29 C30 C31 C32 0.0(11) . . . . ?
C21 C20 C19 C18 60.0(8) . . . . ?
C21 C20 C19 C24 -60.5(8) . . . . ?
C17 C18 C19 C20 -60.0(8) . . . . ?
C17 C18 C19 C24 60.4(8) . . . . ?
C25 C24 C19 C20 62.4(8) . . . . ?
C25 C24 C19 C18 -58.4(8) . . . . ?
O1 C33 C32 C31 177.2(7) . . . . ?
C28 C33 C32 C31 -0.1(11) . . . . ?
C30 C31 C32 C33 0.6(11) . . . . ?
C38 C37 C36 C35 1.0(12) . . . . ?
C34 C35 C36 C37 -1.3(12) . . . . ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -4.037
_refine_diff_density_rms         0.149



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1912300'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-11-12 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         '2(C39 H47 Au N2 O2 S), C H2 Cl2'
_chemical_formula_sum            'C79 H96 Au2 Cl2 N4 O4 S2'
_chemical_formula_weight         1694.55

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9650(5)
_cell_length_b                   16.1816(3)
_cell_length_c                   20.6249(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.929(3)
_cell_angle_gamma                90
_cell_volume                     7220.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    139.9(6)
_cell_measurement_reflns_used    20391
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      32.5920

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             3416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.243
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      139.9(6)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            76003
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17391
_reflns_number_gt                13737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_cell_refinement       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction        
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17391
_refine_ls_number_parameters     859
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.002
_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
Au1A Au 0.88931(2) 0.63778(2) 0.23849(2) 0.02314(8) Uani 1 1 d . . . . .
S1A S 0.79213(8) 0.84317(10) 0.36552(11) 0.0331(4) Uani 1 1 d . . . . .
N1A N 0.9775(2) 0.5083(3) 0.2287(3) 0.0185(10) Uani 1 1 d . . . . .
C39A C 0.7926(3) 0.7674(4) 0.2486(4) 0.0284(15) Uani 1 1 d . . . . .
N2A N 0.8256(2) 0.7017(3) 0.2815(3) 0.0265(12) Uani 1 1 d . . . . .
C31A C 0.7953(3) 0.6357(4) 0.4710(4) 0.0319(16) Uani 1 1 d . . . . .
H31A H 0.786912 0.618732 0.511580 0.038 Uiso 1 1 calc R U . . .
C28A C 0.8181(3) 0.6838(4) 0.3454(4) 0.0266(14) Uani 1 1 d . . . . .
C33A C 0.7942(3) 0.7394(4) 0.3875(4) 0.0279(14) Uani 1 1 d . . . . .
O1A O 0.8542(2) 0.8744(3) 0.3786(3) 0.0394(13) Uani 1 1 d . . . . .
C32A C 0.7818(3) 0.7153(4) 0.4488(4) 0.0322(16) Uani 1 1 d . . . . .
H32A H 0.764530 0.752679 0.474672 0.039 Uiso 1 1 calc R U . . .
O2A O 0.7470(3) 0.8865(3) 0.3956(4) 0.0520(17) Uani 1 1 d . . . . .
C1A C 0.9548(3) 0.5771(3) 0.2011(3) 0.0186(11) Uani 1 1 d . . . . .
C29A C 0.8328(3) 0.6034(4) 0.3706(4) 0.0308(15) Uani 1 1 d . . . . .
H29A H 0.850207 0.565117 0.345557 0.037 Uiso 1 1 calc R U . . .
C30A C 0.8216(3) 0.5818(4) 0.4317(4) 0.0329(15) Uani 1 1 d . . . . .
H30A H 0.832068 0.528876 0.447303 0.039 Uiso 1 1 calc R U . . .
C34A C 0.7692(3) 0.8341(4) 0.2824(4) 0.0269(14) Uani 1 1 d . . . . .
Au1B Au 0.59920(2) 0.36117(2) 0.22306(2) 0.02758(9) Uani 1 1 d . . . . .
S1B S 0.75502(8) 0.14470(9) 0.31480(11) 0.0321(4) Uani 1 1 d . . . . .
N1B N 0.5102(2) 0.4884(3) 0.2345(3) 0.0294(13) Uani 1 1 d . . . . .
N2B N 0.6776(2) 0.2927(3) 0.2523(3) 0.0303(13) Uani 1 1 d . . . . .
O2B O 0.7069(2) 0.0949(3) 0.3352(3) 0.0446(14) Uani 1 1 d . . . . .
O1B O 0.8166(2) 0.1115(4) 0.3294(4) 0.0521(17) Uani 1 1 d . . . . .
C1B C 0.5209(3) 0.4240(4) 0.1995(4) 0.0251(13) Uani 1 1 d . . . . .
C4A C 1.0270(3) 0.4662(3) 0.1970(3) 0.0191(12) Uani 1 1 d . . . . .
C6A C 0.9053(3) 0.4230(4) 0.2803(3) 0.0200(12) Uani 1 1 d . . . . .
C34B C 0.7346(3) 0.1660(4) 0.2303(4) 0.0278(14) Uani 1 1 d . . . . .
C14A C 0.8662(3) 0.4006(4) 0.2148(3) 0.0252(13) Uani 1 1 d . . . . .
H14A H 0.885637 0.423780 0.179469 0.030 Uiso 1 1 calc R U . . .
C8A C 0.9191(3) 0.4186(4) 0.4000(3) 0.0317(15) Uani 1 1 d . . . . .
H8AA H 0.906900 0.397653 0.437744 0.038 Uiso 1 1 calc R U . . .
C11A C 1.0398(3) 0.5685(4) 0.3583(4) 0.0307(15) Uani 1 1 d . . . . .
H11A H 1.050594 0.580127 0.315009 0.037 Uiso 1 1 calc R U . . .
C4B C 0.4475(3) 0.5304(4) 0.2145(4) 0.0316(16) Uani 1 1 d . . . . .
C33B C 0.7519(3) 0.2427(4) 0.3488(4) 0.0285(15) Uani 1 1 d . . . . .
C28B C 0.7097(3) 0.3013(4) 0.3153(4) 0.0258(13) Uani 1 1 d . . . . .
C2A C 0.9859(3) 0.5973(3) 0.1424(3) 0.0201(12) Uani 1 1 d . . . . .
C24A C 0.9734(4) 0.6075(4) 0.0177(4) 0.0326(15) Uani 1 1 d . . . . .
H24A H 1.005170 0.565820 0.017514 0.039 Uiso 1 1 calc R U . . .
H24B H 0.944357 0.603199 -0.023280 0.039 Uiso 1 1 calc R U . . .
C5A C 0.9572(3) 0.4764(4) 0.2877(3) 0.0212(12) Uani 1 1 d . . . . .
C22A C 0.9638(3) 0.7534(4) 0.1438(3) 0.0259(14) Uani 1 1 d . . . . .
H22A H 0.941877 0.746863 0.180454 0.031 Uiso 1 1 calc R U . . .
H22B H 0.982681 0.807735 0.146789 0.031 Uiso 1 1 calc R U . . .
C18A C 1.0483(3) 0.6984(4) 0.0885(3) 0.0252(13) Uani 1 1 d . . . . .
H18A H 1.068820 0.751675 0.091985 0.030 Uiso 1 1 calc R U . . .
H18B H 1.079563 0.655869 0.089401 0.030 Uiso 1 1 calc R U . . .
C10A C 0.9885(3) 0.5034(4) 0.3497(3) 0.0244(13) Uani 1 1 d . . . . .
C27A C 1.0843(3) 0.4459(5) 0.2478(3) 0.0334(16) Uani 1 1 d . . . . .
H27A H 1.104441 0.496315 0.264107 0.050 Uiso 1 1 calc R U . . .
H27B H 1.112255 0.413090 0.227508 0.050 Uiso 1 1 calc R U . . .
H27C H 1.072357 0.415699 0.283596 0.050 Uiso 1 1 calc R U . . .
C3A C 1.0388(3) 0.5319(4) 0.1484(4) 0.0338(16) Uani 1 1 d . . . . .
H3AA H 1.039767 0.507025 0.105845 0.041 Uiso 1 1 calc R U . . .
H3AB H 1.078330 0.558194 0.163602 0.041 Uiso 1 1 calc R U . . .
C27B C 0.4163(3) 0.5476(5) 0.2734(4) 0.0421(19) Uani 1 1 d . . . . .
H27D H 0.442926 0.581093 0.304600 0.063 Uiso 1 1 calc R U . . .
H27E H 0.408213 0.496255 0.293645 0.063 Uiso 1 1 calc R U . . .
H27F H 0.378069 0.576173 0.259023 0.063 Uiso 1 1 calc R U . . .
C7A C 0.8879(3) 0.3957(4) 0.3393(3) 0.0260(13) Uani 1 1 d . . . . .
H7AA H 0.853979 0.360833 0.337012 0.031 Uiso 1 1 calc R U . . .
C2B C 0.4652(3) 0.4090(4) 0.1451(4) 0.0288(14) Uani 1 1 d . . . . .
C38A C 0.7790(3) 0.7679(5) 0.1797(4) 0.0354(16) Uani 1 1 d . . . . .
H38A H 0.794964 0.726505 0.156271 0.043 Uiso 1 1 calc R U . . .
C3B C 0.4149(3) 0.4630(4) 0.1685(4) 0.0316(15) Uani 1 1 d . . . . .
H3BA H 0.388755 0.488147 0.130981 0.038 Uiso 1 1 calc R U . . .
H3BB H 0.389159 0.429267 0.191781 0.038 Uiso 1 1 calc R U . . .
C20A C 0.9527(3) 0.7593(4) 0.0213(4) 0.0338(16) Uani 1 1 d . . . . .
H20A H 0.924007 0.755682 -0.019959 0.041 Uiso 1 1 calc R U . . .
H20B H 0.971205 0.813944 0.024361 0.041 Uiso 1 1 calc R U . . .
C17A C 1.0142(3) 0.6865(4) 0.1471(3) 0.0215(12) Uani 1 1 d . . . . .
H17A H 1.043532 0.692148 0.188390 0.026 Uiso 1 1 calc R U . . .
C25A C 0.9397(3) 0.5927(4) 0.0763(3) 0.0271(14) Uani 1 1 d . . . . .
H25A H 0.920622 0.537789 0.071995 0.032 Uiso 1 1 calc R U . . .
C26A C 1.0018(3) 0.3852(4) 0.1642(4) 0.0321(16) Uani 1 1 d . . . . .
H26A H 0.986286 0.351170 0.195775 0.048 Uiso 1 1 calc R U . . .
H26B H 1.034441 0.356531 0.147980 0.048 Uiso 1 1 calc R U . . .
H26C H 0.969083 0.397158 0.128197 0.048 Uiso 1 1 calc R U . . .
C32B C 0.7851(3) 0.2566(4) 0.4127(4) 0.0338(16) Uani 1 1 d . . . . .
H32B H 0.812656 0.216793 0.432747 0.041 Uiso 1 1 calc R U . . .
C21A C 0.9184(3) 0.7455(4) 0.0788(4) 0.0306(15) Uani 1 1 d . . . . .
H21A H 0.885844 0.787190 0.077394 0.037 Uiso 1 1 calc R U . . .
C19A C 1.0029(3) 0.6937(4) 0.0234(3) 0.0275(14) Uani 1 1 d . . . . .
H19A H 1.025265 0.702424 -0.013237 0.033 Uiso 1 1 calc R U . . .
C6B C 0.6004(3) 0.5756(4) 0.2827(4) 0.0318(15) Uani 1 1 d . . . . .
C9A C 0.9686(3) 0.4728(4) 0.4056(4) 0.0317(15) Uani 1 1 d . . . . .
H9AA H 0.988652 0.488956 0.447091 0.038 Uiso 1 1 calc R U . . .
C29B C 0.7035(3) 0.3747(4) 0.3514(4) 0.0335(16) Uani 1 1 d . . . . .
H29B H 0.676994 0.415928 0.331838 0.040 Uiso 1 1 calc R U . . .
C16A C 0.8613(3) 0.3063(4) 0.2058(4) 0.0366(17) Uani 1 1 d . . . . .
H16A H 0.901944 0.283340 0.208046 0.055 Uiso 1 1 calc R U . . .
H16B H 0.836885 0.293930 0.163687 0.055 Uiso 1 1 calc R U . . .
H16C H 0.842132 0.282890 0.239963 0.055 Uiso 1 1 calc R U . . .
C15A C 0.8016(3) 0.4377(5) 0.2100(4) 0.0351(16) Uani 1 1 d . . . . .
H15A H 0.804407 0.496903 0.209909 0.053 Uiso 1 1 calc R U . . .
H15B H 0.783820 0.420074 0.247086 0.053 Uiso 1 1 calc R U . . .
H15C H 0.776077 0.419416 0.170093 0.053 Uiso 1 1 calc R U . . .
C23A C 0.8889(3) 0.6581(4) 0.0729(3) 0.0281(14) Uani 1 1 d . . . . .
H23A H 0.865819 0.649420 0.108381 0.034 Uiso 1 1 calc R U . . .
H23B H 0.860543 0.653331 0.031473 0.034 Uiso 1 1 calc R U . . .
C11B C 0.5077(3) 0.4133(4) 0.3642(4) 0.0353(16) Uani 1 1 d . . . . .
H11B H 0.479663 0.403313 0.322576 0.042 Uiso 1 1 calc R U . . .
C39B C 0.6960(3) 0.2331(4) 0.2109(4) 0.0321(16) Uani 1 1 d . . . . .
C30B C 0.7349(3) 0.3870(5) 0.4138(4) 0.0390(17) Uani 1 1 d . . . . .
H30B H 0.728455 0.435290 0.436079 0.047 Uiso 1 1 calc R U . . .
C5B C 0.5548(3) 0.5174(4) 0.2913(4) 0.0287(15) Uani 1 1 d . . . . .
C17B C 0.4796(3) 0.4347(4) 0.0768(4) 0.0356(17) Uani 1 1 d . . . . .
H17B H 0.494329 0.491945 0.078778 0.043 Uiso 1 1 calc R U . . .
C16B C 0.6110(4) 0.6976(5) 0.2078(5) 0.047(2) Uani 1 1 d . . . . .
H16D H 0.572935 0.719705 0.217400 0.071 Uiso 1 1 calc R U . . .
H16E H 0.615125 0.712170 0.163637 0.071 Uiso 1 1 calc R U . . .
H16F H 0.645044 0.720115 0.238076 0.071 Uiso 1 1 calc R U . . .
C7B C 0.6405(3) 0.6023(5) 0.3391(5) 0.045(2) Uani 1 1 d . . . . .
H7BA H 0.671383 0.640134 0.334876 0.054 Uiso 1 1 calc R U . . .
C10B C 0.5513(3) 0.4846(4) 0.3542(4) 0.0325(16) Uani 1 1 d . . . . .
C31B C 0.7771(3) 0.3271(5) 0.4450(4) 0.0380(17) Uani 1 1 d . . . . .
H31B H 0.799031 0.336398 0.487118 0.046 Uiso 1 1 calc R U . . .
C14B C 0.6106(3) 0.6025(4) 0.2146(4) 0.0372(17) Uani 1 1 d . . . . .
H14B H 0.576791 0.580418 0.181991 0.045 Uiso 1 1 calc R U . . .
C35A C 0.7317(3) 0.8955(4) 0.2460(5) 0.041(2) Uani 1 1 d . . . . .
H35A H 0.716256 0.938437 0.268381 0.049 Uiso 1 1 calc R U . . .
C12A C 1.0164(4) 0.6489(5) 0.3852(4) 0.043(2) Uani 1 1 d . . . . .
H12A H 1.048781 0.689452 0.390773 0.065 Uiso 1 1 calc R U . . .
H12B H 1.004110 0.638199 0.426893 0.065 Uiso 1 1 calc R U . . .
H12C H 0.981580 0.669370 0.354780 0.065 Uiso 1 1 calc R U . . .
C25B C 0.4449(3) 0.3166(4) 0.1388(5) 0.0408(19) Uani 1 1 d . . . . .
H25B H 0.435618 0.297095 0.181022 0.049 Uiso 1 1 calc R U . . .
C35B C 0.7545(3) 0.1111(5) 0.1859(4) 0.0374(18) Uani 1 1 d . . . . .
H35B H 0.781614 0.068398 0.201194 0.045 Uiso 1 1 calc R U . . .
C26B C 0.4545(3) 0.6114(4) 0.1777(4) 0.0338(16) Uani 1 1 d . . . . .
H26D H 0.481428 0.648104 0.205767 0.051 Uiso 1 1 calc R U . . .
H26E H 0.414691 0.636791 0.165275 0.051 Uiso 1 1 calc R U . . .
H26F H 0.471703 0.599804 0.138887 0.051 Uiso 1 1 calc R U . . .
C38B C 0.6754(3) 0.2402(5) 0.1419(4) 0.0395(18) Uani 1 1 d . . . . .
H38B H 0.648564 0.282957 0.126130 0.047 Uiso 1 1 calc R U . . .
C13B C 0.4685(4) 0.4333(5) 0.4180(4) 0.0450(19) Uani 1 1 d . . . . .
H13A H 0.449426 0.486449 0.409336 0.067 Uiso 1 1 calc R U . . .
H13B H 0.494744 0.433958 0.460334 0.067 Uiso 1 1 calc R U . . .
H13C H 0.437158 0.391900 0.417523 0.067 Uiso 1 1 calc R U . . .
C9B C 0.5920(3) 0.5149(4) 0.4077(4) 0.0383(17) Uani 1 1 d . . . . .
H9BA H 0.590048 0.494982 0.449626 0.046 Uiso 1 1 calc R U . . .
C22B C 0.5293(4) 0.3777(5) 0.0553(5) 0.0407(18) Uani 1 1 d . . . . .
H22C H 0.538089 0.395838 0.013001 0.049 Uiso 1 1 calc R U . . .
H22D H 0.567208 0.381110 0.087169 0.049 Uiso 1 1 calc R U . . .
C8B C 0.6352(4) 0.5740(5) 0.4001(4) 0.0402(18) Uani 1 1 d . . . . .
H8BA H 0.661163 0.594772 0.436893 0.048 Uiso 1 1 calc R U . . .
C13A C 1.0981(4) 0.5371(6) 0.4041(4) 0.050(2) Uani 1 1 d . . . . .
H13D H 1.111665 0.486485 0.386956 0.075 Uiso 1 1 calc R U . . .
H13E H 1.088757 0.527596 0.447243 0.075 Uiso 1 1 calc R U . . .
H13F H 1.130272 0.577802 0.406606 0.075 Uiso 1 1 calc R U . . .
C12B C 0.5455(4) 0.3339(5) 0.3835(5) 0.0423(19) Uani 1 1 d . . . . .
H12D H 0.569880 0.321328 0.350330 0.063 Uiso 1 1 calc R U . . .
H12E H 0.517881 0.288812 0.387160 0.063 Uiso 1 1 calc R U . . .
H12F H 0.572267 0.342110 0.424965 0.063 Uiso 1 1 calc R U . . .
C36A C 0.7179(4) 0.8928(5) 0.1793(5) 0.045(2) Uani 1 1 d . . . . .
H36A H 0.692635 0.932832 0.156152 0.054 Uiso 1 1 calc R U . . .
C37A C 0.7423(4) 0.8286(5) 0.1459(5) 0.045(2) Uani 1 1 d . . . . .
H37A H 0.733550 0.826866 0.100120 0.054 Uiso 1 1 calc R U . . .
C36B C 0.7341(4) 0.1205(5) 0.1202(5) 0.048(2) Uani 1 1 d . . . . .
H36B H 0.746552 0.083959 0.090187 0.057 Uiso 1 1 calc R U . . .
C21B C 0.5062(4) 0.2882(5) 0.0500(5) 0.050(2) Uani 1 1 d . . . . .
H21B H 0.538229 0.252894 0.036782 0.060 Uiso 1 1 calc R U . . .
C18B C 0.4206(4) 0.4273(5) 0.0237(5) 0.048(2) Uani 1 1 d . . . . .
H18C H 0.388465 0.462796 0.035134 0.057 Uiso 1 1 calc R U . . .
H18D H 0.429539 0.444940 -0.018616 0.057 Uiso 1 1 calc R U . . .
C23B C 0.4938(4) 0.2599(4) 0.1166(5) 0.046(2) Uani 1 1 d . . . . .
H23C H 0.531708 0.261978 0.148620 0.055 Uiso 1 1 calc R U . . .
H23D H 0.479050 0.203296 0.113710 0.055 Uiso 1 1 calc R U . . .
C15B C 0.6718(4) 0.5682(5) 0.1995(6) 0.057(3) Uani 1 1 d . . . . .
H15D H 0.673450 0.509596 0.207011 0.086 Uiso 1 1 calc R U . . .
H15E H 0.705757 0.594271 0.227621 0.086 Uiso 1 1 calc R U . . .
H15F H 0.674540 0.579167 0.154327 0.086 Uiso 1 1 calc R U . . .
C24B C 0.3856(3) 0.3113(5) 0.0854(6) 0.059(3) Uani 1 1 d . . . . .
H24C H 0.370576 0.254789 0.082253 0.070 Uiso 1 1 calc R U . . .
H24D H 0.353655 0.346017 0.098059 0.070 Uiso 1 1 calc R U . . .
C37B C 0.6937(4) 0.1866(5) 0.0980(5) 0.047(2) Uani 1 1 d . . . . .
H37B H 0.679522 0.193574 0.053174 0.057 Uiso 1 1 calc R U . . .
C19B C 0.3989(4) 0.3386(6) 0.0196(6) 0.058(3) Uani 1 1 d . . . . .
H19B H 0.360586 0.335115 -0.012697 0.070 Uiso 1 1 calc R U . . .
C20B C 0.4473(5) 0.2831(6) -0.0031(5) 0.068(3) Uani 1 1 d . . . . .
H20C H 0.456079 0.301846 -0.045208 0.081 Uiso 1 1 calc R U . . .
H20D H 0.432525 0.226596 -0.007883 0.081 Uiso 1 1 calc R U . . .
C1S C 0.7945(12) 0.0211(12) 0.4899(12) 0.068(6) Uani 0.5 1 d D . P A 1
H1SA H 0.819892 -0.020008 0.473076 0.082 Uiso 0.5 1 calc R U P A 1
H1SB H 0.768498 0.046933 0.452588 0.082 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.8424(10) 0.096(2) 0.534(3) 0.067(3) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.7473(3) -0.0280(5) 0.5397(3) 0.0910(14) Uani 0.5 1 d D . P A 1
Cl1' Cl 0.8371(9) 0.098(2) 0.525(3) 0.067(3) Uani 0.5 1 d D . P B 2
Cl2' Cl 0.7040(3) 0.0973(5) 0.5157(3) 0.0910(14) Uani 0.5 1 d D . P B 2
C1S' C 0.7677(9) 0.0452(12) 0.4918(13) 0.068(6) Uani 0.5 1 d D . P B 2
H1SC H 0.763018 0.043822 0.444193 0.082 Uiso 0.5 1 calc R U P B 2
H1SD H 0.769381 -0.011333 0.507759 0.082 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A C1A 2.003(6) . ?
Au1A N2A 2.061(5) . ?
S1A O1A 1.435(5) . ?
S1A O2A 1.438(5) . ?
S1A C34A 1.707(8) . ?
S1A C33A 1.738(7) . ?
N1A C1A 1.309(7) . ?
N1A C5A 1.460(8) . ?
N1A C4A 1.522(7) . ?
C39A N2A 1.395(8) . ?
C39A C38A 1.400(11) . ?
C39A C34A 1.428(9) . ?
N2A C28A 1.387(9) . ?
C31A C32A 1.381(10) . ?
C31A C30A 1.383(10) . ?
C31A H31A 0.9300 . ?
C28A C33A 1.411(8) . ?
C28A C29A 1.418(9) . ?
C33A C32A 1.395(10) . ?
C32A H32A 0.9300 . ?
C1A C2A 1.525(8) . ?
C29A C30A 1.369(10) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
C34A C35A 1.419(10) . ?
Au1B C1B 1.985(6) . ?
Au1B N2B 2.050(5) . ?
S1B O1B 1.439(5) . ?
S1B O2B 1.448(5) . ?
S1B C33B 1.741(7) . ?
S1B C34B 1.756(8) . ?
N1B C1B 1.311(8) . ?
N1B C5B 1.468(9) . ?
N1B C4B 1.528(8) . ?
N2B C28B 1.374(9) . ?
N2B C39B 1.393(9) . ?
C1B C2B 1.529(9) . ?
C4A C3A 1.513(9) . ?
C4A C27A 1.529(9) . ?
C4A C26A 1.534(9) . ?
C6A C7A 1.408(8) . ?
C6A C5A 1.418(8) . ?
C6A C14A 1.513(9) . ?
C34B C39B 1.395(9) . ?
C34B C35B 1.400(10) . ?
C14A C15A 1.528(9) . ?
C14A C16A 1.538(10) . ?
C14A H14A 0.9800 . ?
C8A C7A 1.370(10) . ?
C8A C9A 1.386(10) . ?
C8A H8AA 0.9300 . ?
C11A C10A 1.531(9) . ?
C11A C12A 1.538(10) . ?
C11A C13A 1.541(11) . ?
C11A H11A 0.9800 . ?
C4B C27B 1.519(11) . ?
C4B C26B 1.535(10) . ?
C4B C3B 1.538(10) . ?
C33B C32B 1.411(11) . ?
C33B C28B 1.418(9) . ?
C28B C29B 1.422(10) . ?
C2A C25A 1.554(9) . ?
C2A C3A 1.560(8) . ?
C2A C17A 1.569(8) . ?
C24A C19A 1.534(9) . ?
C24A C25A 1.541(9) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C5A C10A 1.412(9) . ?
C22A C21A 1.530(10) . ?
C22A C17A 1.540(8) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C18A C19A 1.528(9) . ?
C18A C17A 1.541(8) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C10A C9A 1.393(9) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C7A H7AA 0.9300 . ?
C2B C3B 1.551(9) . ?
C2B C17B 1.554(11) . ?
C2B C25B 1.559(10) . ?
C38A C37A 1.381(10) . ?
C38A H38A 0.9300 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C20A C19A 1.527(9) . ?
C20A C21A 1.527(10) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C17A H17A 0.9800 . ?
C25A C23A 1.530(9) . ?
C25A H25A 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C32B C31B 1.348(11) . ?
C32B H32B 0.9300 . ?
C21A C23A 1.553(9) . ?
C21A H21A 0.9800 . ?
C19A H19A 0.9800 . ?
C6B C7B 1.400(11) . ?
C6B C5B 1.409(9) . ?
C6B C14B 1.523(11) . ?
C9A H9AA 0.9300 . ?
C29B C30B 1.365(12) . ?
C29B H29B 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C11B C10B 1.535(10) . ?
C11B C12B 1.544(10) . ?
C11B C13B 1.551(10) . ?
C11B H11B 0.9800 . ?
C39B C38B 1.421(12) . ?
C30B C31B 1.417(11) . ?
C30B H30B 0.9300 . ?
C5B C10B 1.415(11) . ?
C17B C18B 1.550(11) . ?
C17B C22B 1.550(10) . ?
C17B H17B 0.9800 . ?
C16B C14B 1.546(11) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C7B C8B 1.361(13) . ?
C7B H7BA 0.9300 . ?
C10B C9B 1.386(11) . ?
C31B H31B 0.9300 . ?
C14B C15B 1.536(10) . ?
C14B H14B 0.9800 . ?
C35A C36A 1.358(13) . ?
C35A H35A 0.9300 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C25B C23B 1.540(10) . ?
C25B C24B 1.556(12) . ?
C25B H25B 0.9800 . ?
C35B C36B 1.361(13) . ?
C35B H35B 0.9300 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C38B C37B 1.363(11) . ?
C38B H38B 0.9300 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C9B C8B 1.376(11) . ?
C9B H9BA 0.9300 . ?
C22B C21B 1.533(12) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C8B H8BA 0.9300 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C36A C37A 1.403(12) . ?
C36A H36A 0.9300 . ?
C37A H37A 0.9300 . ?
C36B C37B 1.415(12) . ?
C36B H36B 0.9300 . ?
C21B C23B 1.518(14) . ?
C21B C20B 1.545(12) . ?
C21B H21B 0.9800 . ?
C18B C19B 1.511(12) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C24B C19B 1.503(15) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C37B H37B 0.9300 . ?
C19B C20B 1.527(13) . ?
C19B H19B 0.9800 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C1S Cl1 1.756(18) . ?
C1S Cl2 1.769(17) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl1' C1S' 1.778(17) . ?
Cl2' C1S' 1.775(15) . ?
C1S' H1SC 0.9700 . ?
C1S' H1SD 0.9700 . ?

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
C1A Au1A N2A 176.8(2) . . ?
O1A S1A O2A 116.7(3) . . ?
O1A S1A C34A 109.0(3) . . ?
O2A S1A C34A 111.6(4) . . ?
O1A S1A C33A 108.0(3) . . ?
O2A S1A C33A 110.4(3) . . ?
C34A S1A C33A 99.7(3) . . ?
C1A N1A C5A 121.0(5) . . ?
C1A N1A C4A 116.1(5) . . ?
C5A N1A C4A 122.9(4) . . ?
N2A C39A C38A 120.0(6) . . ?
N2A C39A C34A 122.6(7) . . ?
C38A C39A C34A 117.3(6) . . ?
C28A N2A C39A 119.0(5) . . ?
C28A N2A Au1A 120.4(4) . . ?
C39A N2A Au1A 120.5(4) . . ?
C32A C31A C30A 118.8(7) . . ?
C32A C31A H31A 120.6 . . ?
C30A C31A H31A 120.6 . . ?
N2A C28A C33A 124.7(6) . . ?
N2A C28A C29A 118.9(6) . . ?
C33A C28A C29A 116.4(6) . . ?
C32A C33A C28A 122.1(6) . . ?
C32A C33A S1A 120.4(5) . . ?
C28A C33A S1A 116.8(5) . . ?
C31A C32A C33A 119.7(6) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
N1A C1A C2A 109.8(5) . . ?
N1A C1A Au1A 119.6(4) . . ?
C2A C1A Au1A 130.6(4) . . ?
C30A C29A C28A 120.3(6) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C29A C30A C31A 122.5(7) . . ?
C29A C30A H30A 118.7 . . ?
C31A C30A H30A 118.7 . . ?
C35A C34A C39A 119.7(7) . . ?
C35A C34A S1A 121.0(6) . . ?
C39A C34A S1A 119.1(5) . . ?
C1B Au1B N2B 176.2(3) . . ?
O1B S1B O2B 116.0(4) . . ?
O1B S1B C33B 110.9(3) . . ?
O2B S1B C33B 108.0(3) . . ?
O1B S1B C34B 110.5(4) . . ?
O2B S1B C34B 108.8(3) . . ?
C33B S1B C34B 101.5(3) . . ?
C1B N1B C5B 122.4(5) . . ?
C1B N1B C4B 116.3(6) . . ?
C5B N1B C4B 121.3(5) . . ?
C28B N2B C39B 119.7(6) . . ?
C28B N2B Au1B 119.5(4) . . ?
C39B N2B Au1B 120.7(5) . . ?
N1B C1B C2B 109.5(5) . . ?
N1B C1B Au1B 120.1(5) . . ?
C2B C1B Au1B 130.3(5) . . ?
C3A C4A N1A 100.7(4) . . ?
C3A C4A C27A 112.9(6) . . ?
N1A C4A C27A 111.5(5) . . ?
C3A C4A C26A 113.5(6) . . ?
N1A C4A C26A 110.1(5) . . ?
C27A C4A C26A 108.1(5) . . ?
C7A C6A C5A 115.5(6) . . ?
C7A C6A C14A 120.0(6) . . ?
C5A C6A C14A 124.3(5) . . ?
C39B C34B C35B 123.3(8) . . ?
C39B C34B S1B 118.5(6) . . ?
C35B C34B S1B 118.0(5) . . ?
C6A C14A C15A 109.9(5) . . ?
C6A C14A C16A 111.3(6) . . ?
C15A C14A C16A 109.7(5) . . ?
C6A C14A H14A 108.6 . . ?
C15A C14A H14A 108.6 . . ?
C16A C14A H14A 108.6 . . ?
C7A C8A C9A 120.6(6) . . ?
C7A C8A H8AA 119.7 . . ?
C9A C8A H8AA 119.7 . . ?
C10A C11A C12A 109.8(6) . . ?
C10A C11A C13A 111.2(6) . . ?
C12A C11A C13A 110.6(7) . . ?
C10A C11A H11A 108.4 . . ?
C12A C11A H11A 108.4 . . ?
C13A C11A H11A 108.4 . . ?
C27B C4B N1B 112.0(6) . . ?
C27B C4B C26B 109.7(6) . . ?
N1B C4B C26B 110.6(5) . . ?
C27B C4B C3B 113.3(6) . . ?
N1B C4B C3B 98.8(5) . . ?
C26B C4B C3B 112.0(6) . . ?
C32B C33B C28B 122.6(6) . . ?
C32B C33B S1B 118.1(5) . . ?
C28B C33B S1B 118.7(6) . . ?
N2B C28B C33B 125.3(6) . . ?
N2B C28B C29B 120.0(6) . . ?
C33B C28B C29B 114.7(7) . . ?
C1A C2A C25A 111.9(5) . . ?
C1A C2A C3A 102.7(5) . . ?
C25A C2A C3A 113.7(5) . . ?
C1A C2A C17A 112.0(5) . . ?
C25A C2A C17A 106.8(5) . . ?
C3A C2A C17A 109.8(5) . . ?
C19A C24A C25A 109.5(5) . . ?
C19A C24A H24A 109.8 . . ?
C25A C24A H24A 109.8 . . ?
C19A C24A H24B 109.8 . . ?
C25A C24A H24B 109.8 . . ?
H24A C24A H24B 108.2 . . ?
C10A C5A C6A 122.9(6) . . ?
C10A C5A N1A 118.3(5) . . ?
C6A C5A N1A 118.8(5) . . ?
C21A C22A C17A 109.6(5) . . ?
C21A C22A H22A 109.8 . . ?
C17A C22A H22A 109.8 . . ?
C21A C22A H22B 109.8 . . ?
C17A C22A H22B 109.8 . . ?
H22A C22A H22B 108.2 . . ?
C19A C18A C17A 110.5(5) . . ?
C19A C18A H18A 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C19A C18A H18B 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
C9A C10A C5A 117.8(6) . . ?
C9A C10A C11A 118.6(6) . . ?
C5A C10A C11A 123.4(6) . . ?
C4A C27A H27A 109.5 . . ?
C4A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C4A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C4A C3A C2A 108.6(5) . . ?
C4A C3A H3AA 110.0 . . ?
C2A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
C2A C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.3 . . ?
C4B C27B H27D 109.5 . . ?
C4B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C4B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C8A C7A C6A 122.6(6) . . ?
C8A C7A H7AA 118.7 . . ?
C6A C7A H7AA 118.7 . . ?
C1B C2B C3B 101.8(5) . . ?
C1B C2B C17B 111.2(5) . . ?
C3B C2B C17B 113.5(6) . . ?
C1B C2B C25B 113.3(6) . . ?
C3B C2B C25B 110.9(5) . . ?
C17B C2B C25B 106.3(6) . . ?
C37A C38A C39A 121.4(7) . . ?
C37A C38A H38A 119.3 . . ?
C39A C38A H38A 119.3 . . ?
C4B C3B C2B 108.1(5) . . ?
C4B C3B H3BA 110.1 . . ?
C2B C3B H3BA 110.1 . . ?
C4B C3B H3BB 110.1 . . ?
C2B C3B H3BB 110.1 . . ?
H3BA C3B H3BB 108.4 . . ?
C19A C20A C21A 109.1(6) . . ?
C19A C20A H20A 109.9 . . ?
C21A C20A H20A 109.9 . . ?
C19A C20A H20B 109.9 . . ?
C21A C20A H20B 109.9 . . ?
H20A C20A H20B 108.3 . . ?
C22A C17A C18A 108.7(5) . . ?
C22A C17A C2A 111.7(5) . . ?
C18A C17A C2A 107.9(5) . . ?
C22A C17A H17A 109.5 . . ?
C18A C17A H17A 109.5 . . ?
C2A C17A H17A 109.5 . . ?
C23A C25A C24A 107.6(6) . . ?
C23A C25A C2A 111.6(5) . . ?
C24A C25A C2A 110.5(5) . . ?
C23A C25A H25A 109.0 . . ?
C24A C25A H25A 109.0 . . ?
C2A C25A H25A 109.0 . . ?
C4A C26A H26A 109.5 . . ?
C4A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C4A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C31B C32B C33B 120.4(7) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C20A C21A C22A 109.5(6) . . ?
C20A C21A C23A 109.1(6) . . ?
C22A C21A C23A 110.1(5) . . ?
C20A C21A H21A 109.4 . . ?
C22A C21A H21A 109.4 . . ?
C23A C21A H21A 109.4 . . ?
C20A C19A C18A 110.4(6) . . ?
C20A C19A C24A 109.7(6) . . ?
C18A C19A C24A 108.4(5) . . ?
C20A C19A H19A 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C24A C19A H19A 109.4 . . ?
C7B C6B C5B 117.3(7) . . ?
C7B C6B C14B 120.5(7) . . ?
C5B C6B C14B 121.9(7) . . ?
C8A C9A C10A 120.6(7) . . ?
C8A C9A H9AA 119.7 . . ?
C10A C9A H9AA 119.7 . . ?
C30B C29B C28B 122.4(7) . . ?
C30B C29B H29B 118.8 . . ?
C28B C29B H29B 118.8 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C25A C23A C21A 109.6(5) . . ?
C25A C23A H23A 109.8 . . ?
C21A C23A H23A 109.8 . . ?
C25A C23A H23B 109.8 . . ?
C21A C23A H23B 109.8 . . ?
H23A C23A H23B 108.2 . . ?
C10B C11B C12B 109.9(6) . . ?
C10B C11B C13B 112.0(6) . . ?
C12B C11B C13B 109.2(6) . . ?
C10B C11B H11B 108.5 . . ?
C12B C11B H11B 108.5 . . ?
C13B C11B H11B 108.5 . . ?
N2B C39B C34B 126.0(7) . . ?
N2B C39B C38B 118.9(6) . . ?
C34B C39B C38B 115.1(7) . . ?
C29B C30B C31B 120.9(8) . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.5 . . ?
C6B C5B C10B 121.3(7) . . ?
C6B C5B N1B 120.3(7) . . ?
C10B C5B N1B 118.5(6) . . ?
C18B C17B C22B 107.3(6) . . ?
C18B C17B C2B 110.1(6) . . ?
C22B C17B C2B 111.3(6) . . ?
C18B C17B H17B 109.4 . . ?
C22B C17B H17B 109.4 . . ?
C2B C17B H17B 109.4 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C8B C7B C6B 121.5(7) . . ?
C8B C7B H7BA 119.2 . . ?
C6B C7B H7BA 119.2 . . ?
C9B C10B C5B 117.9(7) . . ?
C9B C10B C11B 119.3(7) . . ?
C5B C10B C11B 122.6(7) . . ?
C32B C31B C30B 119.0(8) . . ?
C32B C31B H31B 120.5 . . ?
C30B C31B H31B 120.5 . . ?
C6B C14B C15B 111.0(7) . . ?
C6B C14B C16B 111.8(7) . . ?
C15B C14B C16B 108.9(6) . . ?
C6B C14B H14B 108.4 . . ?
C15B C14B H14B 108.4 . . ?
C16B C14B H14B 108.4 . . ?
C36A C35A C34A 121.4(7) . . ?
C36A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C23B C25B C24B 107.3(7) . . ?
C23B C25B C2B 113.0(6) . . ?
C24B C25B C2B 107.8(6) . . ?
C23B C25B H25B 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C2B C25B H25B 109.5 . . ?
C36B C35B C34B 119.6(7) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C4B C26B H26D 109.5 . . ?
C4B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C4B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C37B C38B C39B 122.3(7) . . ?
C37B C38B H38B 118.9 . . ?
C39B C38B H38B 118.9 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C8B C9B C10B 121.2(8) . . ?
C8B C9B H9BA 119.4 . . ?
C10B C9B H9BA 119.4 . . ?
C21B C22B C17B 110.0(6) . . ?
C21B C22B H22C 109.7 . . ?
C17B C22B H22C 109.7 . . ?
C21B C22B H22D 109.7 . . ?
C17B C22B H22D 109.7 . . ?
H22C C22B H22D 108.2 . . ?
C7B C8B C9B 120.6(8) . . ?
C7B C8B H8BA 119.7 . . ?
C9B C8B H8BA 119.7 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C35A C36A C37A 119.0(7) . . ?
C35A C36A H36A 120.5 . . ?
C37A C36A H36A 120.5 . . ?
C38A C37A C36A 121.1(9) . . ?
C38A C37A H37A 119.5 . . ?
C36A C37A H37A 119.5 . . ?
C35B C36B C37B 119.2(8) . . ?
C35B C36B H36B 120.4 . . ?
C37B C36B H36B 120.4 . . ?
C23B C21B C22B 109.2(7) . . ?
C23B C21B C20B 111.5(8) . . ?
C22B C21B C20B 109.1(7) . . ?
C23B C21B H21B 109.0 . . ?
C22B C21B H21B 109.0 . . ?
C20B C21B H21B 109.0 . . ?
C19B C18B C17B 109.3(7) . . ?
C19B C18B H18C 109.8 . . ?
C17B C18B H18C 109.8 . . ?
C19B C18B H18D 109.8 . . ?
C17B C18B H18D 109.8 . . ?
H18C C18B H18D 108.3 . . ?
C21B C23B C25B 109.5(7) . . ?
C21B C23B H23C 109.8 . . ?
C25B C23B H23C 109.8 . . ?
C21B C23B H23D 109.8 . . ?
C25B C23B H23D 109.8 . . ?
H23C C23B H23D 108.2 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C19B C24B C25B 110.8(7) . . ?
C19B C24B H24C 109.5 . . ?
C25B C24B H24C 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C25B C24B H24D 109.5 . . ?
H24C C24B H24D 108.1 . . ?
C38B C37B C36B 120.5(9) . . ?
C38B C37B H37B 119.8 . . ?
C36B C37B H37B 119.8 . . ?
C24B C19B C18B 109.7(8) . . ?
C24B C19B C20B 110.9(8) . . ?
C18B C19B C20B 110.2(9) . . ?
C24B C19B H19B 108.6 . . ?
C18B C19B H19B 108.6 . . ?
C20B C19B H19B 108.6 . . ?
C19B C20B C21B 107.1(7) . . ?
C19B C20B H20C 110.3 . . ?
C21B C20B H20C 110.3 . . ?
C19B C20B H20D 110.3 . . ?
C21B C20B H20D 110.3 . . ?
H20C C20B H20D 108.5 . . ?
Cl1 C1S Cl2 111.6(15) . . ?
Cl1 C1S H1SA 109.3 . . ?
Cl2 C1S H1SA 109.3 . . ?
Cl1 C1S H1SB 109.3 . . ?
Cl2 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl2' C1S' Cl1' 109.2(13) . . ?
Cl2' C1S' H1SC 109.8 . . ?
Cl1' C1S' H1SC 109.8 . . ?
Cl2' C1S' H1SD 109.8 . . ?
Cl1' C1S' H1SD 109.8 . . ?
H1SC C1S' H1SD 108.3 . . ?

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
C38A C39A N2A C28A -154.4(6) . . . . ?
C34A C39A N2A C28A 22.8(9) . . . . ?
C38A C39A N2A Au1A 30.2(8) . . . . ?
C34A C39A N2A Au1A -152.7(5) . . . . ?
C39A N2A C28A C33A -19.4(10) . . . . ?
Au1A N2A C28A C33A 156.1(5) . . . . ?
C39A N2A C28A C29A 158.1(6) . . . . ?
Au1A N2A C28A C29A -26.4(8) . . . . ?
N2A C28A C33A C32A 173.3(6) . . . . ?
C29A C28A C33A C32A -4.2(10) . . . . ?
N2A C28A C33A S1A -16.4(9) . . . . ?
C29A C28A C33A S1A 166.1(5) . . . . ?
O1A S1A C33A C32A 96.9(6) . . . . ?
O2A S1A C33A C32A -31.8(7) . . . . ?
C34A S1A C33A C32A -149.3(6) . . . . ?
O1A S1A C33A C28A -73.5(6) . . . . ?
O2A S1A C33A C28A 157.8(6) . . . . ?
C34A S1A C33A C28A 40.2(6) . . . . ?
C30A C31A C32A C33A 0.6(10) . . . . ?
C28A C33A C32A C31A 2.7(10) . . . . ?
S1A C33A C32A C31A -167.3(5) . . . . ?
C5A N1A C1A C2A 177.9(5) . . . . ?
C4A N1A C1A C2A -0.3(7) . . . . ?
C5A N1A C1A Au1A -2.0(8) . . . . ?
C4A N1A C1A Au1A 179.8(4) . . . . ?
N2A C28A C29A C30A -175.1(7) . . . . ?
C33A C28A C29A C30A 2.6(10) . . . . ?
C28A C29A C30A C31A 0.6(11) . . . . ?
C32A C31A C30A C29A -2.3(11) . . . . ?
N2A C39A C34A C35A -174.8(6) . . . . ?
C38A C39A C34A C35A 2.4(9) . . . . ?
N2A C39A C34A S1A 10.6(8) . . . . ?
C38A C39A C34A S1A -172.2(5) . . . . ?
O1A S1A C34A C35A -99.4(6) . . . . ?
O2A S1A C34A C35A 31.0(6) . . . . ?
C33A S1A C34A C35A 147.6(5) . . . . ?
O1A S1A C34A C39A 75.2(6) . . . . ?
O2A S1A C34A C39A -154.4(5) . . . . ?
C33A S1A C34A C39A -37.8(5) . . . . ?
C5B N1B C1B C2B 178.8(6) . . . . ?
C4B N1B C1B C2B 0.8(8) . . . . ?
C5B N1B C1B Au1B 0.6(8) . . . . ?
C4B N1B C1B Au1B -177.4(4) . . . . ?
C1A N1A C4A C3A 9.0(7) . . . . ?
C5A N1A C4A C3A -169.2(6) . . . . ?
C1A N1A C4A C27A 129.0(6) . . . . ?
C5A N1A C4A C27A -49.2(7) . . . . ?
C1A N1A C4A C26A -111.0(6) . . . . ?
C5A N1A C4A C26A 70.8(7) . . . . ?
O1B S1B C34B C39B -146.6(5) . . . . ?
O2B S1B C34B C39B 84.9(6) . . . . ?
C33B S1B C34B C39B -28.9(6) . . . . ?
O1B S1B C34B C35B 37.7(6) . . . . ?
O2B S1B C34B C35B -90.8(6) . . . . ?
C33B S1B C34B C35B 155.4(5) . . . . ?
C7A C6A C14A C15A 62.3(8) . . . . ?
C5A C6A C14A C15A -112.5(6) . . . . ?
C7A C6A C14A C16A -59.4(7) . . . . ?
C5A C6A C14A C16A 125.8(6) . . . . ?
C1B N1B C4B C27B 133.0(7) . . . . ?
C5B N1B C4B C27B -45.0(8) . . . . ?
C1B N1B C4B C26B -104.3(7) . . . . ?
C5B N1B C4B C26B 77.7(8) . . . . ?
C1B N1B C4B C3B 13.4(8) . . . . ?
C5B N1B C4B C3B -164.6(6) . . . . ?
O1B S1B C33B C32B -41.1(7) . . . . ?
O2B S1B C33B C32B 87.1(6) . . . . ?
C34B S1B C33B C32B -158.6(5) . . . . ?
O1B S1B C33B C28B 147.5(5) . . . . ?
O2B S1B C33B C28B -84.3(6) . . . . ?
C34B S1B C33B C28B 30.1(6) . . . . ?
C39B N2B C28B C33B -15.5(10) . . . . ?
Au1B N2B C28B C33B 159.5(5) . . . . ?
C39B N2B C28B C29B 162.2(6) . . . . ?
Au1B N2B C28B C29B -22.8(8) . . . . ?
C32B C33B C28B N2B 177.6(6) . . . . ?
S1B C33B C28B N2B -11.4(9) . . . . ?
C32B C33B C28B C29B -0.2(9) . . . . ?
S1B C33B C28B C29B 170.7(5) . . . . ?
N1A C1A C2A C25A 114.1(6) . . . . ?
Au1A C1A C2A C25A -66.1(7) . . . . ?
N1A C1A C2A C3A -8.3(7) . . . . ?
Au1A C1A C2A C3A 171.6(5) . . . . ?
N1A C1A C2A C17A -126.0(5) . . . . ?
Au1A C1A C2A C17A 53.9(7) . . . . ?
C7A C6A C5A C10A -2.3(8) . . . . ?
C14A C6A C5A C10A 172.7(6) . . . . ?
C7A C6A C5A N1A -179.1(5) . . . . ?
C14A C6A C5A N1A -4.1(8) . . . . ?
C1A N1A C5A C10A -88.1(7) . . . . ?
C4A N1A C5A C10A 89.9(7) . . . . ?
C1A N1A C5A C6A 88.8(7) . . . . ?
C4A N1A C5A C6A -93.1(7) . . . . ?
C6A C5A C10A C9A 2.9(9) . . . . ?
N1A C5A C10A C9A 179.7(5) . . . . ?
C6A C5A C10A C11A -172.7(6) . . . . ?
N1A C5A C10A C11A 4.1(9) . . . . ?
C12A C11A C10A C9A -66.1(8) . . . . ?
C13A C11A C10A C9A 56.6(8) . . . . ?
C12A C11A C10A C5A 109.4(7) . . . . ?
C13A C11A C10A C5A -127.8(7) . . . . ?
N1A C4A C3A C2A -13.6(7) . . . . ?
C27A C4A C3A C2A -132.6(6) . . . . ?
C26A C4A C3A C2A 104.0(6) . . . . ?
C1A C2A C3A C4A 13.8(7) . . . . ?
C25A C2A C3A C4A -107.3(6) . . . . ?
C17A C2A C3A C4A 133.1(6) . . . . ?
C9A C8A C7A C6A 2.2(10) . . . . ?
C5A C6A C7A C8A -0.3(9) . . . . ?
C14A C6A C7A C8A -175.5(6) . . . . ?
N1B C1B C2B C3B -14.7(7) . . . . ?
Au1B C1B C2B C3B 163.3(5) . . . . ?
N1B C1B C2B C17B 106.5(6) . . . . ?
Au1B C1B C2B C17B -75.5(7) . . . . ?
N1B C1B C2B C25B -133.8(6) . . . . ?
Au1B C1B C2B C25B 44.1(8) . . . . ?
N2A C39A C38A C37A 174.7(7) . . . . ?
C34A C39A C38A C37A -2.5(10) . . . . ?
C27B C4B C3B C2B -140.4(6) . . . . ?
N1B C4B C3B C2B -21.7(7) . . . . ?
C26B C4B C3B C2B 94.8(6) . . . . ?
C1B C2B C3B C4B 23.0(7) . . . . ?
C17B C2B C3B C4B -96.6(7) . . . . ?
C25B C2B C3B C4B 143.8(6) . . . . ?
C21A C22A C17A C18A 59.5(6) . . . . ?
C21A C22A C17A C2A -59.4(7) . . . . ?
C19A C18A C17A C22A -57.9(6) . . . . ?
C19A C18A C17A C2A 63.4(6) . . . . ?
C1A C2A C17A C22A -64.6(7) . . . . ?
C25A C2A C17A C22A 58.2(6) . . . . ?
C3A C2A C17A C22A -178.0(5) . . . . ?
C1A C2A C17A C18A 176.0(5) . . . . ?
C25A C2A C17A C18A -61.2(6) . . . . ?
C3A C2A C17A C18A 62.6(6) . . . . ?
C19A C24A C25A C23A 61.3(7) . . . . ?
C19A C24A C25A C2A -60.8(7) . . . . ?
C1A C2A C25A C23A 64.2(6) . . . . ?
C3A C2A C25A C23A -180.0(5) . . . . ?
C17A C2A C25A C23A -58.7(6) . . . . ?
C1A C2A C25A C24A -176.1(5) . . . . ?
C3A C2A C25A C24A -60.3(7) . . . . ?
C17A C2A C25A C24A 61.0(6) . . . . ?
C28B C33B C32B C31B 0.7(10) . . . . ?
S1B C33B C32B C31B -170.3(5) . . . . ?
C19A C20A C21A C22A 60.8(7) . . . . ?
C19A C20A C21A C23A -59.8(8) . . . . ?
C17A C22A C21A C20A -61.7(7) . . . . ?
C17A C22A C21A C23A 58.3(7) . . . . ?
C21A C20A C19A C18A -59.2(7) . . . . ?
C21A C20A C19A C24A 60.3(7) . . . . ?
C17A C18A C19A C20A 58.4(7) . . . . ?
C17A C18A C19A C24A -61.8(7) . . . . ?
C25A C24A C19A C20A -61.4(7) . . . . ?
C25A C24A C19A C18A 59.3(7) . . . . ?
C7A C8A C9A C10A -1.6(10) . . . . ?
C5A C10A C9A C8A -0.9(9) . . . . ?
C11A C10A C9A C8A 175.0(6) . . . . ?
N2B C28B C29B C30B -179.1(7) . . . . ?
C33B C28B C29B C30B -1.1(10) . . . . ?
C24A C25A C23A C21A -61.3(7) . . . . ?
C2A C25A C23A C21A 60.1(7) . . . . ?
C20A C21A C23A C25A 61.4(7) . . . . ?
C22A C21A C23A C25A -58.9(7) . . . . ?
C28B N2B C39B C34B 17.0(10) . . . . ?
Au1B N2B C39B C34B -157.9(5) . . . . ?
C28B N2B C39B C38B -161.6(6) . . . . ?
Au1B N2B C39B C38B 23.5(8) . . . . ?
C35B C34B C39B N2B -175.8(6) . . . . ?
S1B C34B C39B N2B 8.8(9) . . . . ?
C35B C34B C39B C38B 2.9(10) . . . . ?
S1B C34B C39B C38B -172.6(5) . . . . ?
C28B C29B C30B C31B 1.9(12) . . . . ?
C7B C6B C5B C10B -2.5(9) . . . . ?
C14B C6B C5B C10B 171.3(6) . . . . ?
C7B C6B C5B N1B 178.4(6) . . . . ?
C14B C6B C5B N1B -7.7(9) . . . . ?
C1B N1B C5B C6B 89.5(8) . . . . ?
C4B N1B C5B C6B -92.6(7) . . . . ?
C1B N1B C5B C10B -89.6(8) . . . . ?
C4B N1B C5B C10B 88.3(7) . . . . ?
C1B C2B C17B C18B -174.2(5) . . . . ?
C3B C2B C17B C18B -60.1(7) . . . . ?
C25B C2B C17B C18B 62.1(7) . . . . ?
C1B C2B C17B C22B 67.0(7) . . . . ?
C3B C2B C17B C22B -178.9(6) . . . . ?
C25B C2B C17B C22B -56.7(7) . . . . ?
C5B C6B C7B C8B -0.8(10) . . . . ?
C14B C6B C7B C8B -174.7(7) . . . . ?
C6B C5B C10B C9B 3.5(9) . . . . ?
N1B C5B C10B C9B -177.5(6) . . . . ?
C6B C5B C10B C11B -172.0(6) . . . . ?
N1B C5B C10B C11B 7.0(9) . . . . ?
C12B C11B C10B C9B -66.9(9) . . . . ?
C13B C11B C10B C9B 54.8(9) . . . . ?
C12B C11B C10B C5B 108.6(8) . . . . ?
C13B C11B C10B C5B -129.8(7) . . . . ?
C33B C32B C31B C30B 0.1(10) . . . . ?
C29B C30B C31B C32B -1.4(11) . . . . ?
C7B C6B C14B C15B 64.4(9) . . . . ?
C5B C6B C14B C15B -109.2(8) . . . . ?
C7B C6B C14B C16B -57.4(9) . . . . ?
C5B C6B C14B C16B 129.0(7) . . . . ?
C39A C34A C35A C36A -0.6(10) . . . . ?
S1A C34A C35A C36A 173.9(6) . . . . ?
C1B C2B C25B C23B -65.4(9) . . . . ?
C3B C2B C25B C23B -179.2(7) . . . . ?
C17B C2B C25B C23B 57.0(8) . . . . ?
C1B C2B C25B C24B 176.2(7) . . . . ?
C3B C2B C25B C24B 62.4(9) . . . . ?
C17B C2B C25B C24B -61.4(8) . . . . ?
C39B C34B C35B C36B -2.5(11) . . . . ?
S1B C34B C35B C36B 172.9(6) . . . . ?
N2B C39B C38B C37B 176.9(7) . . . . ?
C34B C39B C38B C37B -1.9(11) . . . . ?
C5B C10B C9B C8B -1.1(10) . . . . ?
C11B C10B C9B C8B 174.6(6) . . . . ?
C18B C17B C22B C21B -59.9(9) . . . . ?
C2B C17B C22B C21B 60.6(9) . . . . ?
C6B C7B C8B C9B 3.2(11) . . . . ?
C10B C9B C8B C7B -2.2(11) . . . . ?
C34A C35A C36A C37A -1.1(12) . . . . ?
C39A C38A C37A C36A 0.8(12) . . . . ?
C35A C36A C37A C38A 1.1(12) . . . . ?
C34B C35B C36B C37B 1.0(12) . . . . ?
C17B C22B C21B C23B -60.4(9) . . . . ?
C17B C22B C21B C20B 61.7(10) . . . . ?
C22B C17B C18B C19B 60.2(9) . . . . ?
C2B C17B C18B C19B -61.1(9) . . . . ?
C22B C21B C23B C25B 59.3(8) . . . . ?
C20B C21B C23B C25B -61.3(8) . . . . ?
C24B C25B C23B C21B 58.9(8) . . . . ?
C2B C25B C23B C21B -59.8(9) . . . . ?
C23B C25B C24B C19B -59.6(8) . . . . ?
C2B C25B C24B C19B 62.4(8) . . . . ?
C39B C38B C37B C36B 0.5(13) . . . . ?
C35B C36B C37B C38B 0.0(13) . . . . ?
C25B C24B C19B C18B -60.7(9) . . . . ?
C25B C24B C19B C20B 61.3(9) . . . . ?
C17B C18B C19B C24B 59.0(9) . . . . ?
C17B C18B C19B C20B -63.5(10) . . . . ?
C24B C19B C20B C21B -58.9(11) . . . . ?
C18B C19B C20B C21B 62.8(11) . . . . ?
C23B C21B C20B C19B 59.4(10) . . . . ?
C22B C21B C20B C19B -61.2(11) . . . . ?

_refine_diff_density_max         3.065
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.137



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 and hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1911240'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-11-12 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         'C42 H53 Au N2'
_chemical_formula_sum            'C42 H53 Au N2'
_chemical_formula_weight         782.83

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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.2921(8)
_cell_length_b                   13.9716(3)
_cell_length_c                   17.0268(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8157.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    140.1(10)
_cell_measurement_reflns_used    13663
_cell_measurement_theta_min      2.9700
_cell_measurement_theta_max      32.5740

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.634
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140.1(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            72878
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9844
_reflns_number_gt                7206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)        
(compiled Aug 13 2014,18:06:01)                                  
;
_computing_cell_refinement       
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)        
(compiled Aug 13 2014,18:06:01)                                  
;
_computing_data_reduction        
;                                                                
CrysAlisPro, Agilent Technologies,                               
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)        
(compiled Aug 13 2014,18:06:01)                                  
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9844
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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
Au1 Au 0.15403(2) 0.37763(2) 0.17103(2) 0.01633(5) Uani 1 1 d . . . . .
N2 N 0.15613(9) 0.2771(2) 0.25887(18) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.12159(9) 0.4752(2) 0.03495(17) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.15092(11) 0.4735(3) 0.0853(2) 0.0176(8) Uani 1 1 d . . . . .
C34 C 0.15889(11) 0.1152(3) 0.3719(2) 0.0203(8) Uani 1 1 d . . . . .
C3 C 0.15586(13) 0.6125(3) 0.0052(2) 0.0302(10) Uani 1 1 d . . . . .
H3A H 0.172795 0.638064 -0.035298 0.036 Uiso 1 1 calc R U . . .
H3B H 0.143474 0.665666 0.032036 0.036 Uiso 1 1 calc R U . . .
C17 C 0.19144(12) 0.6171(3) 0.1346(2) 0.0201(8) Uani 1 1 d . . . . .
H17A H 0.167899 0.644185 0.158493 0.024 Uiso 1 1 calc R U . . .
C42 C 0.15390(13) 0.1026(3) 0.4610(3) 0.0324(11) Uani 1 1 d . . . . .
H42A H 0.147040 0.162979 0.484186 0.049 Uiso 1 1 calc R U . . .
H42B H 0.177919 0.080245 0.483390 0.049 Uiso 1 1 calc R U . . .
H42C H 0.133621 0.056906 0.471119 0.049 Uiso 1 1 calc R U . . .
C7 C 0.02458(12) 0.3818(3) 0.0976(3) 0.0312(10) Uani 1 1 d . . . . .
H7A H 0.003434 0.400467 0.128132 0.037 Uiso 1 1 calc R U . . .
C40 C 0.19059(11) 0.2563(3) 0.2994(2) 0.0181(8) Uani 1 1 d . . . . .
C35 C 0.19334(11) 0.1816(3) 0.3547(2) 0.0195(8) Uani 1 1 d . . . . .
C33 C 0.12181(12) 0.1536(3) 0.3348(2) 0.0254(9) Uani 1 1 d . . . . .
C10 C 0.08851(11) 0.3204(3) 0.0077(2) 0.0250(9) Uani 1 1 d . . . . .
C22 C 0.21474(12) 0.5626(3) 0.1975(2) 0.0232(9) Uani 1 1 d . . . . .
H22A H 0.221605 0.605845 0.239884 0.028 Uiso 1 1 calc R U . . .
H22B H 0.198852 0.511583 0.219109 0.028 Uiso 1 1 calc R U . . .
C23 C 0.24090(11) 0.4538(3) 0.0929(2) 0.0199(8) Uani 1 1 d . . . . .
H23A H 0.264397 0.426952 0.070008 0.024 Uiso 1 1 calc R U . . .
H23B H 0.224969 0.401409 0.112099 0.024 Uiso 1 1 calc R U . . .
C2 C 0.17965(11) 0.5534(3) 0.0636(2) 0.0166(8) Uani 1 1 d . . . . .
C6 C 0.05671(12) 0.4439(3) 0.0898(2) 0.0246(9) Uani 1 1 d . . . . .
C5 C 0.08798(11) 0.4114(3) 0.0434(2) 0.0198(8) Uani 1 1 d . . . . .
C21 C 0.25177(11) 0.5206(3) 0.1615(2) 0.0226(9) Uani 1 1 d . . . . .
H21A H 0.265994 0.484236 0.201484 0.027 Uiso 1 1 calc R U . . .
C41 C 0.16804(13) 0.0158(3) 0.3352(3) 0.0332(11) Uani 1 1 d . . . . .
H41A H 0.170766 0.022266 0.279349 0.050 Uiso 1 1 calc R U . . .
H41B H 0.147121 -0.027702 0.346641 0.050 Uiso 1 1 calc R U . . .
H41C H 0.191872 -0.008570 0.357001 0.050 Uiso 1 1 calc R U . . .
C25 C 0.21824(11) 0.5102(3) 0.0298(2) 0.0197(8) Uani 1 1 d . . . . .
H25A H 0.212006 0.467598 -0.014148 0.024 Uiso 1 1 calc R U . . .
C24 C 0.24462(12) 0.5915(3) 0.0006(2) 0.0233(9) Uani 1 1 d . . . . .
H24A H 0.231325 0.627210 -0.040233 0.028 Uiso 1 1 calc R U . . .
H24B H 0.268301 0.564838 -0.021582 0.028 Uiso 1 1 calc R U . . .
C36 C 0.22935(12) 0.1641(3) 0.3903(2) 0.0224(9) Uani 1 1 d . . . . .
H36A H 0.231244 0.114706 0.426759 0.027 Uiso 1 1 calc R U . . .
C38 C 0.25944(12) 0.2919(3) 0.3196(2) 0.0231(9) Uani 1 1 d . . . . .
H38A H 0.281175 0.328846 0.307510 0.028 Uiso 1 1 calc R U . . .
C20 C 0.27753(12) 0.6020(3) 0.1310(3) 0.0282(10) Uani 1 1 d . . . . .
H20A H 0.284851 0.643725 0.174033 0.034 Uiso 1 1 calc R U . . .
H20B H 0.301152 0.575938 0.108042 0.034 Uiso 1 1 calc R U . . .
C18 C 0.21751(12) 0.6988(3) 0.1046(2) 0.0240(9) Uani 1 1 d . . . . .
H18A H 0.203540 0.735547 0.065309 0.029 Uiso 1 1 calc R U . . .
H18B H 0.223892 0.741346 0.147804 0.029 Uiso 1 1 calc R U . . .
C37 C 0.26236(12) 0.2176(3) 0.3735(2) 0.0257(9) Uani 1 1 d . . . . .
H37A H 0.286004 0.203951 0.397838 0.031 Uiso 1 1 calc R U . . .
C19 C 0.25498(12) 0.6589(3) 0.0690(2) 0.0259(9) Uani 1 1 d . . . . .
H19A H 0.271186 0.711605 0.049646 0.031 Uiso 1 1 calc R U . . .
C39 C 0.22448(11) 0.3102(3) 0.2847(2) 0.0206(8) Uani 1 1 d . . . . .
H39A H 0.222946 0.360753 0.249333 0.025 Uiso 1 1 calc R U . . .
C4 C 0.12462(12) 0.5473(3) -0.0320(2) 0.0235(9) Uani 1 1 d . . . . .
C28 C 0.12257(11) 0.2273(3) 0.2784(2) 0.0226(9) Uani 1 1 d . . . . .
C27 C 0.13764(13) 0.5000(3) -0.1076(2) 0.0316(10) Uani 1 1 d . . . . .
H27A H 0.118573 0.453556 -0.123453 0.047 Uiso 1 1 calc R U . . .
H27B H 0.162258 0.468878 -0.099406 0.047 Uiso 1 1 calc R U . . .
H27C H 0.140332 0.547635 -0.147889 0.047 Uiso 1 1 calc R U . . .
C14 C 0.05690(13) 0.5367(3) 0.1360(3) 0.0307(10) Uani 1 1 d . . . . .
H14A H 0.078955 0.575189 0.117511 0.037 Uiso 1 1 calc R U . . .
C11 C 0.12357(13) 0.2781(3) -0.0345(2) 0.0292(10) Uani 1 1 d . . . . .
H11A H 0.143777 0.327645 -0.037068 0.035 Uiso 1 1 calc R U . . .
C32 C 0.08592(13) 0.1110(3) 0.3521(3) 0.0381(12) Uani 1 1 d . . . . .
H32A H 0.085293 0.063006 0.389893 0.046 Uiso 1 1 calc R U . . .
C9 C 0.05533(13) 0.2632(3) 0.0163(3) 0.0348(11) Uani 1 1 d . . . . .
H9A H 0.054454 0.203788 -0.008197 0.042 Uiso 1 1 calc R U . . .
C15 C 0.06287(14) 0.5177(4) 0.2239(3) 0.0426(13) Uani 1 1 d . . . . .
H15A H 0.087600 0.486963 0.231854 0.064 Uiso 1 1 calc R U . . .
H15B H 0.042397 0.476891 0.242834 0.064 Uiso 1 1 calc R U . . .
H15C H 0.062349 0.577230 0.251963 0.064 Uiso 1 1 calc R U . . .
C31 C 0.05143(14) 0.1363(4) 0.3161(3) 0.0499(15) Uani 1 1 d . . . . .
H31A H 0.027979 0.107448 0.329928 0.060 Uiso 1 1 calc R U . . .
C8 C 0.02386(12) 0.2931(3) 0.0605(3) 0.0359(12) Uani 1 1 d . . . . .
H8A H 0.002105 0.253836 0.065462 0.043 Uiso 1 1 calc R U . . .
C12 C 0.14026(14) 0.1930(3) 0.0115(3) 0.0383(11) Uani 1 1 d . . . . .
H12A H 0.147532 0.213564 0.063276 0.057 Uiso 1 1 calc R U . . .
H12B H 0.162797 0.168579 -0.015269 0.057 Uiso 1 1 calc R U . . .
H12C H 0.120891 0.143608 0.015288 0.057 Uiso 1 1 calc R U . . .
C26 C 0.08609(13) 0.5993(3) -0.0466(3) 0.0350(11) Uani 1 1 d . . . . .
H26A H 0.066392 0.553584 -0.060688 0.053 Uiso 1 1 calc R U . . .
H26B H 0.089341 0.644511 -0.088509 0.053 Uiso 1 1 calc R U . . .
H26C H 0.078329 0.632376 0.000295 0.053 Uiso 1 1 calc R U . . .
C29 C 0.08739(12) 0.2510(3) 0.2409(3) 0.0337(11) Uani 1 1 d . . . . .
H29A H 0.087491 0.298756 0.202792 0.040 Uiso 1 1 calc R U . . .
C16 C 0.01965(15) 0.5945(4) 0.1224(3) 0.0443(13) Uani 1 1 d . . . . .
H16A H 0.015904 0.604062 0.067105 0.066 Uiso 1 1 calc R U . . .
H16B H 0.021901 0.655520 0.148027 0.066 Uiso 1 1 calc R U . . .
H16C H -0.002235 0.560379 0.143640 0.066 Uiso 1 1 calc R U . . .
C30 C 0.05300(13) 0.2064(4) 0.2585(3) 0.0483(15) Uani 1 1 d . . . . .
H30A H 0.030426 0.223135 0.231507 0.058 Uiso 1 1 calc R U . . .
C13 C 0.11434(15) 0.2466(4) -0.1188(3) 0.0456(13) Uani 1 1 d . . . . .
H13A H 0.104141 0.299967 -0.147763 0.068 Uiso 1 1 calc R U . . .
H13B H 0.095371 0.196111 -0.117719 0.068 Uiso 1 1 calc R U . . .
H13C H 0.137744 0.224060 -0.143574 0.068 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 1.984(4) . ?
Au1 N2 2.053(3) . ?
N2 C28 1.385(5) . ?
N2 C40 1.399(5) . ?
N1 C1 1.321(5) . ?
N1 C5 1.464(5) . ?
N1 C4 1.525(5) . ?
C1 C2 1.535(5) . ?
C34 C33 1.518(5) . ?
C34 C35 1.530(5) . ?
C34 C42 1.538(6) . ?
C34 C41 1.554(6) . ?
C3 C2 1.528(5) . ?
C3 C4 1.542(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 C18 1.537(5) . ?
C17 C22 1.538(5) . ?
C17 C2 1.555(5) . ?
C17 H17A 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C7 C8 1.391(7) . ?
C7 C6 1.408(6) . ?
C7 H7A 0.9300 . ?
C40 C39 1.407(5) . ?
C40 C35 1.409(5) . ?
C35 C36 1.398(5) . ?
C33 C32 1.398(6) . ?
C33 C28 1.408(5) . ?
C10 C9 1.398(6) . ?
C10 C5 1.410(6) . ?
C10 C11 1.520(6) . ?
C22 C21 1.528(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.542(5) . ?
C23 C21 1.541(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C2 C25 1.564(5) . ?
C6 C5 1.407(6) . ?
C6 C14 1.517(6) . ?
C21 C20 1.531(6) . ?
C21 H21A 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C25 C24 1.534(5) . ?
C25 H25A 0.9800 . ?
C24 C19 1.539(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C36 C37 1.386(6) . ?
C36 H36A 0.9300 . ?
C38 C39 1.363(5) . ?
C38 C37 1.389(6) . ?
C38 H38A 0.9300 . ?
C20 C19 1.530(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 C19 1.527(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C37 H37A 0.9300 . ?
C19 H19A 0.9800 . ?
C39 H39A 0.9300 . ?
C4 C27 1.515(6) . ?
C4 C26 1.528(6) . ?
C28 C29 1.405(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C14 C16 1.529(6) . ?
C14 C15 1.533(6) . ?
C14 H14A 0.9800 . ?
C11 C12 1.535(6) . ?
C11 C13 1.534(6) . ?
C11 H11A 0.9800 . ?
C32 C31 1.378(7) . ?
C32 H32A 0.9300 . ?
C9 C8 1.380(6) . ?
C9 H9A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 C30 1.387(6) . ?
C31 H31A 0.9300 . ?
C8 H8A 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 C30 1.367(6) . ?
C29 H29A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N2 178.73(14) . . ?
C28 N2 C40 118.6(3) . . ?
C28 N2 Au1 119.3(2) . . ?
C40 N2 Au1 122.1(2) . . ?
C1 N1 C5 121.6(3) . . ?
C1 N1 C4 116.4(3) . . ?
C5 N1 C4 121.9(3) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 Au1 122.0(3) . . ?
C2 C1 Au1 129.3(3) . . ?
C33 C34 C35 110.7(3) . . ?
C33 C34 C42 110.9(3) . . ?
C35 C34 C42 110.1(3) . . ?
C33 C34 C41 108.6(3) . . ?
C35 C34 C41 108.0(3) . . ?
C42 C34 C41 108.5(3) . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C18 C17 C22 107.3(3) . . ?
C18 C17 C2 108.5(3) . . ?
C22 C17 C2 113.2(3) . . ?
C18 C17 H17A 109.3 . . ?
C22 C17 H17A 109.3 . . ?
C2 C17 H17A 109.3 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C39 C40 N2 119.9(3) . . ?
C39 C40 C35 117.4(3) . . ?
N2 C40 C35 122.7(3) . . ?
C36 C35 C40 118.6(4) . . ?
C36 C35 C34 119.6(3) . . ?
C40 C35 C34 121.7(3) . . ?
C32 C33 C28 118.1(4) . . ?
C32 C33 C34 120.0(4) . . ?
C28 C33 C34 121.8(4) . . ?
C9 C10 C5 117.4(4) . . ?
C9 C10 C11 118.1(4) . . ?
C5 C10 C11 124.4(4) . . ?
C21 C22 C17 110.0(3) . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C25 C23 C21 109.9(3) . . ?
C25 C23 H23A 109.7 . . ?
C21 C23 H23A 109.7 . . ?
C25 C23 H23B 109.7 . . ?
C21 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C3 C2 C1 101.9(3) . . ?
C3 C2 C25 114.9(3) . . ?
C1 C2 C25 110.5(3) . . ?
C3 C2 C17 109.6(3) . . ?
C1 C2 C17 113.3(3) . . ?
C25 C2 C17 106.7(3) . . ?
C5 C6 C7 116.8(4) . . ?
C5 C6 C14 124.3(4) . . ?
C7 C6 C14 118.7(4) . . ?
C6 C5 C10 122.9(4) . . ?
C6 C5 N1 117.3(4) . . ?
C10 C5 N1 119.8(3) . . ?
C22 C21 C20 109.3(4) . . ?
C22 C21 C23 109.7(3) . . ?
C20 C21 C23 109.4(3) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C25 C23 107.9(3) . . ?
C24 C25 C2 109.4(3) . . ?
C23 C25 C2 111.6(3) . . ?
C24 C25 H25A 109.3 . . ?
C23 C25 H25A 109.3 . . ?
C2 C25 H25A 109.3 . . ?
C25 C24 C19 110.1(3) . . ?
C25 C24 H24A 109.6 . . ?
C19 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C19 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C35 C36 C37 122.5(4) . . ?
C35 C36 H36A 118.7 . . ?
C37 C36 H36A 118.7 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C19 C20 C21 109.1(3) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C19 C18 C17 110.5(3) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 H37A 120.6 . . ?
C38 C37 H37A 120.6 . . ?
C18 C19 C20 110.0(4) . . ?
C18 C19 C24 109.3(3) . . ?
C20 C19 C24 108.7(4) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C24 C19 H19A 109.6 . . ?
C38 C39 C40 123.3(4) . . ?
C38 C39 H39A 118.4 . . ?
C40 C39 H39A 118.4 . . ?
N1 C4 C27 111.5(3) . . ?
N1 C4 C26 112.1(3) . . ?
C27 C4 C26 108.9(3) . . ?
N1 C4 C3 97.5(3) . . ?
C27 C4 C3 113.7(4) . . ?
C26 C4 C3 112.8(4) . . ?
N2 C28 C29 119.1(4) . . ?
N2 C28 C33 123.1(4) . . ?
C29 C28 C33 117.8(4) . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C14 C16 111.7(4) . . ?
C6 C14 C15 111.0(4) . . ?
C16 C14 C15 110.5(4) . . ?
C6 C14 H14A 107.8 . . ?
C16 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C10 C11 C12 110.8(4) . . ?
C10 C11 C13 113.0(4) . . ?
C12 C11 C13 109.4(4) . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C13 C11 H11A 107.8 . . ?
C31 C32 C33 123.6(4) . . ?
C31 C32 H32A 118.2 . . ?
C33 C32 H32A 118.2 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
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 . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 H31A 121.2 . . ?
C32 C31 H31A 121.2 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 H29A 118.9 . . ?
C28 C29 H29A 118.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C5 N1 C1 C2 -175.8(3) . . . . ?
C4 N1 C1 C2 4.0(4) . . . . ?
C5 N1 C1 Au1 5.1(5) . . . . ?
C4 N1 C1 Au1 -175.1(3) . . . . ?
C28 N2 C40 C39 -175.7(4) . . . . ?
Au1 N2 C40 C39 4.9(5) . . . . ?
C28 N2 C40 C35 5.4(6) . . . . ?
Au1 N2 C40 C35 -174.0(3) . . . . ?
C39 C40 C35 C36 -1.1(6) . . . . ?
N2 C40 C35 C36 177.8(3) . . . . ?
C39 C40 C35 C34 -176.6(3) . . . . ?
N2 C40 C35 C34 2.3(6) . . . . ?
C33 C34 C35 C36 173.5(3) . . . . ?
C42 C34 C35 C36 50.5(5) . . . . ?
C41 C34 C35 C36 -67.8(5) . . . . ?
C33 C34 C35 C40 -11.1(5) . . . . ?
C42 C34 C35 C40 -134.1(4) . . . . ?
C41 C34 C35 C40 107.6(4) . . . . ?
C35 C34 C33 C32 -171.4(4) . . . . ?
C42 C34 C33 C32 -48.9(5) . . . . ?
C41 C34 C33 C32 70.3(5) . . . . ?
C35 C34 C33 C28 13.5(6) . . . . ?
C42 C34 C33 C28 135.9(4) . . . . ?
C41 C34 C33 C28 -104.9(4) . . . . ?
C18 C17 C22 C21 -61.2(4) . . . . ?
C2 C17 C22 C21 58.5(4) . . . . ?
C4 C3 C2 C1 -24.6(4) . . . . ?
C4 C3 C2 C25 95.0(4) . . . . ?
C4 C3 C2 C17 -144.9(3) . . . . ?
N1 C1 C2 C3 12.8(4) . . . . ?
Au1 C1 C2 C3 -168.2(3) . . . . ?
N1 C1 C2 C25 -109.8(3) . . . . ?
Au1 C1 C2 C25 69.2(4) . . . . ?
N1 C1 C2 C17 130.5(3) . . . . ?
Au1 C1 C2 C17 -50.5(4) . . . . ?
C18 C17 C2 C3 -62.4(4) . . . . ?
C22 C17 C2 C3 178.6(3) . . . . ?
C18 C17 C2 C1 -175.6(3) . . . . ?
C22 C17 C2 C1 65.5(4) . . . . ?
C18 C17 C2 C25 62.6(4) . . . . ?
C22 C17 C2 C25 -56.4(4) . . . . ?
C8 C7 C6 C5 -0.5(6) . . . . ?
C8 C7 C6 C14 -176.0(4) . . . . ?
C7 C6 C5 C10 -1.9(6) . . . . ?
C14 C6 C5 C10 173.2(4) . . . . ?
C7 C6 C5 N1 -179.9(3) . . . . ?
C14 C6 C5 N1 -4.7(5) . . . . ?
C9 C10 C5 C6 3.4(6) . . . . ?
C11 C10 C5 C6 -172.3(4) . . . . ?
C9 C10 C5 N1 -178.8(3) . . . . ?
C11 C10 C5 N1 5.6(6) . . . . ?
C1 N1 C5 C6 88.6(4) . . . . ?
C4 N1 C5 C6 -91.2(4) . . . . ?
C1 N1 C5 C10 -89.4(4) . . . . ?
C4 N1 C5 C10 90.8(4) . . . . ?
C17 C22 C21 C20 61.9(4) . . . . ?
C17 C22 C21 C23 -58.0(4) . . . . ?
C25 C23 C21 C22 59.5(4) . . . . ?
C25 C23 C21 C20 -60.4(4) . . . . ?
C21 C23 C25 C24 59.9(4) . . . . ?
C21 C23 C25 C2 -60.3(4) . . . . ?
C3 C2 C25 C24 59.4(4) . . . . ?
C1 C2 C25 C24 174.1(3) . . . . ?
C17 C2 C25 C24 -62.3(4) . . . . ?
C3 C2 C25 C23 178.7(3) . . . . ?
C1 C2 C25 C23 -66.6(4) . . . . ?
C17 C2 C25 C23 57.0(4) . . . . ?
C23 C25 C24 C19 -60.8(4) . . . . ?
C2 C25 C24 C19 60.7(4) . . . . ?
C40 C35 C36 C37 0.1(6) . . . . ?
C34 C35 C36 C37 175.7(4) . . . . ?
C22 C21 C20 C19 -59.6(4) . . . . ?
C23 C21 C20 C19 60.5(4) . . . . ?
C22 C17 C18 C19 60.1(4) . . . . ?
C2 C17 C18 C19 -62.5(4) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C39 C38 C37 C36 -0.2(6) . . . . ?
C17 C18 C19 C20 -60.0(4) . . . . ?
C17 C18 C19 C24 59.2(4) . . . . ?
C21 C20 C19 C18 58.7(5) . . . . ?
C21 C20 C19 C24 -60.8(4) . . . . ?
C25 C24 C19 C18 -58.2(4) . . . . ?
C25 C24 C19 C20 61.8(4) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
N2 C40 C39 C38 -177.4(4) . . . . ?
C35 C40 C39 C38 1.6(6) . . . . ?
C1 N1 C4 C27 100.7(4) . . . . ?
C5 N1 C4 C27 -79.4(4) . . . . ?
C1 N1 C4 C26 -136.8(4) . . . . ?
C5 N1 C4 C26 43.0(5) . . . . ?
C1 N1 C4 C3 -18.5(4) . . . . ?
C5 N1 C4 C3 161.3(3) . . . . ?
C2 C3 C4 N1 25.5(4) . . . . ?
C2 C3 C4 C27 -92.1(4) . . . . ?
C2 C3 C4 C26 143.3(3) . . . . ?
C40 N2 C28 C29 176.7(4) . . . . ?
Au1 N2 C28 C29 -3.9(5) . . . . ?
C40 N2 C28 C33 -2.9(6) . . . . ?
Au1 N2 C28 C33 176.5(3) . . . . ?
C32 C33 C28 N2 177.4(4) . . . . ?
C34 C33 C28 N2 -7.3(6) . . . . ?
C32 C33 C28 C29 -2.2(6) . . . . ?
C34 C33 C28 C29 173.0(4) . . . . ?
C5 C6 C14 C16 132.0(4) . . . . ?
C7 C6 C14 C16 -52.9(5) . . . . ?
C5 C6 C14 C15 -104.1(5) . . . . ?
C7 C6 C14 C15 71.0(5) . . . . ?
C9 C10 C11 C12 -64.1(5) . . . . ?
C5 C10 C11 C12 111.6(4) . . . . ?
C9 C10 C11 C13 59.1(5) . . . . ?
C5 C10 C11 C13 -125.3(4) . . . . ?
C28 C33 C32 C31 0.9(8) . . . . ?
C34 C33 C32 C31 -174.4(5) . . . . ?
C5 C10 C9 C8 -2.4(6) . . . . ?
C11 C10 C9 C8 173.6(4) . . . . ?
C33 C32 C31 C30 1.5(9) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C10 C9 C8 C7 0.1(7) . . . . ?
N2 C28 C29 C30 -178.5(5) . . . . ?
C33 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C32 C31 C30 C29 -2.7(9) . . . . ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.110




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
_exptl_crystal_preparation       Luminescent
