# Electronic Supplementary Material (ESI) for Medicinal Chemistry Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_es76d
_database_code_depnum_ccdc_archive 'CCDC 927677'
#TrackingRef '18240_web_deposit_cif_file_0_FabianMohr_1362414242.ES76D.cif'
_audit_creation_date             
;
'Thu Oct 07 06:04:40 2010'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C26 H27 Au N2 O S'
_chemical_formula_sum            'C26 H27 Au N2 O S'
_chemical_formula_weight         612.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H27N2O1S1Au1
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'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
_cell_length_a                   9.7700(2)
_cell_length_b                   9.7877(3)
_cell_length_c                   12.2436(5)
_cell_angle_alpha                88.650(3)
_cell_angle_beta                 87.135(3)
_cell_angle_gamma                75.316(2)
_cell_volume                     1131.09(6)
_cell_formula_units_Z            2
_cell_measurement_theta_min      3.1752
_cell_measurement_theta_max      29.3296
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    150.0
_exptl_absorpt_correction_T_min  0.84247
_exptl_crystal_size_min          0.02
_exptl_absorpt_correction_T_max  1.00000
_exptl_crystal_size_max          0.11
_exptl_absorpt_coefficient_mu    6.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_preparation       ?
_exptl_crystal_size_mid          0.03
_exptl_special_details           
;
?
;
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.1752
_diffrn_reflns_theta_max         29.3296
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_number            9021
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.834
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -6.00 22.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 17.9787 37.0000 -120.0000 28
#__ type_ start__ end____ width___ exp.time_
2 omega -14.00 13.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 17.9787 99.0000 135.0000 27
#__ type_ start__ end____ width___ exp.time_
3 omega -50.00 51.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 77.0000 90.0000 101
#__ type_ start__ end____ width___ exp.time_
4 omega -90.00 -23.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 -30.0000 67
#__ type_ start__ end____ width___ exp.time_
5 omega -47.00 46.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 77.0000 -150.0000 93
#__ type_ start__ end____ width___ exp.time_
6 omega -69.00 10.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -77.0000 -60.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0747252000
_diffrn_orient_matrix_UB_12      -0.0136837000
_diffrn_orient_matrix_UB_13      -0.0070879000
_diffrn_orient_matrix_UB_21      0.0037508000
_diffrn_orient_matrix_UB_22      0.0214276000
_diffrn_orient_matrix_UB_23      0.0544748000
_diffrn_orient_matrix_UB_31      0.0068142000
_diffrn_orient_matrix_UB_32      -0.0704742000
_diffrn_orient_matrix_UB_33      0.0186340000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4802
_reflns_number_total             5206
_reflns_odcompleteness_completeness 66.00
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_min         -2.156
_refine_diff_density_max         1.864
_refine_ls_shift/su_max          0.002
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.9432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.652008(16) 0.940673(15) 0.556686(14) 0.01786(6) Uani 1 1 d . . .
S1 S 0.64016(12) 0.72071(11) 0.62058(10) 0.0234(2) Uani 1 1 d . . .
C1 C 0.6763(4) 1.1317(4) 0.5091(4) 0.0176(9) Uani 1 1 d . . .
N2 N 0.6166(4) 1.2566(4) 0.5589(3) 0.0195(8) Uani 1 1 d . . .
N1 N 0.7640(4) 1.1614(4) 0.4293(3) 0.0221(8) Uani 1 1 d . . .
C5 C 0.5535(4) 1.2822(4) 0.7606(4) 0.0208(9) Uani 1 1 d . . .
C10 C 0.5383(5) 1.1815(5) 0.8376(4) 0.0287(10) Uani 1 1 d . . .
H10 H 0.4997 1.1062 0.8176 0.034 Uiso 1 1 calc R . .
C17 C 0.7509(5) 0.6993(5) 0.7353(4) 0.0257(10) Uani 1 1 d . . .
C4 C 0.5051(4) 1.2765(5) 0.6466(4) 0.0230(10) Uani 1 1 d . . .
H4A H 0.4581 1.1982 0.6435 0.028 Uiso 1 1 calc R . .
H4B H 0.4332 1.3654 0.6317 0.028 Uiso 1 1 calc R . .
C2 C 0.7589(5) 1.3046(5) 0.4282(4) 0.0291(11) Uani 1 1 d . . .
H2 H 0.8106 1.3520 0.3794 0.035 Uiso 1 1 calc R . .
C26 C 0.8855(5) 0.5987(5) 0.7343(4) 0.0277(11) Uani 1 1 d . . .
C3 C 0.6670(5) 1.3630(5) 0.5096(4) 0.0253(10) Uani 1 1 d . . .
H3 H 0.6416 1.4597 0.5293 0.030 Uiso 1 1 calc R . .
C11 C 0.8446(5) 1.0575(5) 0.3487(4) 0.0281(11) Uani 1 1 d . . .
H11 H 0.8391 0.9623 0.3769 0.034 Uiso 1 1 calc R . .
C18 C 0.7047(6) 0.7772(5) 0.8274(5) 0.0355(12) Uani 1 1 d . . .
H18 H 0.6137 0.8416 0.8289 0.043 Uiso 1 1 calc R . .
C16 C 0.7764(5) 1.0777(5) 0.2404(4) 0.0325(11) Uani 1 1 d . . .
H16 H 0.7781 1.1741 0.2124 0.039 Uiso 1 1 calc R . .
C25 C 0.9376(5) 0.5066(5) 0.6440(5) 0.0379(13) Uani 1 1 d . . .
H25 H 0.8833 0.5128 0.5810 0.046 Uiso 1 1 calc R . .
C12 C 0.9985(5) 1.0562(6) 0.3415(5) 0.0416(14) Uani 1 1 d . . .
H12A H 1.0380 1.0363 0.4148 0.050 Uiso 1 1 calc R . .
H12B H 1.0090 1.1503 0.3171 0.050 Uiso 1 1 calc R . .
C15 C 0.8593(5) 0.9725(6) 0.1578(5) 0.0366(12) Uani 1 1 d . . .
H15B H 0.8208 0.9993 0.0849 0.044 Uiso 1 1 calc R . .
H15A H 0.8447 0.8782 0.1770 0.044 Uiso 1 1 calc R . .
C9 C 0.5781(6) 1.1884(6) 0.9431(5) 0.0392(13) Uani 1 1 d . . .
H9 H 0.5666 1.1183 0.9952 0.047 Uiso 1 1 calc R . .
O1 O 0.6362(4) 1.0694(5) 0.2435(4) 0.0516(11) Uani 1 1 d . . .
H1 H 0.5842 1.1423 0.2728 0.077 Uiso 1 1 calc R . .
C6 C 0.6089(6) 1.3926(5) 0.7923(5) 0.0370(12) Uani 1 1 d . . .
H6 H 0.6187 1.4640 0.7408 0.044 Uiso 1 1 calc R . .
C13 C 1.0801(5) 0.9452(6) 0.2621(5) 0.0406(13) Uani 1 1 d . . .
H13A H 1.0806 0.8503 0.2922 0.049 Uiso 1 1 calc R . .
H13B H 1.1795 0.9520 0.2542 0.049 Uiso 1 1 calc R . .
C21 C 0.9701(5) 0.5877(6) 0.8270(5) 0.0411(15) Uani 1 1 d . . .
C7 C 0.6494(7) 1.3987(6) 0.8975(5) 0.0489(15) Uani 1 1 d . . .
H7 H 0.6878 1.4738 0.9179 0.059 Uiso 1 1 calc R . .
C14 C 1.0171(6) 0.9616(7) 0.1504(5) 0.0517(16) Uani 1 1 d . . .
H14A H 1.0654 0.8794 0.1051 0.062 Uiso 1 1 calc R . .
H14B H 1.0340 1.0475 0.1139 0.062 Uiso 1 1 calc R . .
C8 C 0.6347(6) 1.2969(6) 0.9737(5) 0.0443(14) Uani 1 1 d . . .
H8 H 0.6631 1.3012 1.0463 0.053 Uiso 1 1 calc R . .
C19 C 0.7872(7) 0.7653(6) 0.9200(5) 0.0496(16) Uani 1 1 d . . .
H19 H 0.7519 0.8206 0.9828 0.060 Uiso 1 1 calc R . .
C20 C 0.9186(7) 0.6733(7) 0.9185(6) 0.0544(18) Uani 1 1 d . . .
H20 H 0.9757 0.6670 0.9799 0.065 Uiso 1 1 calc R . .
C24 C 1.0661(6) 0.4092(6) 0.6488(6) 0.0532(19) Uani 1 1 d . . .
H24 H 1.0993 0.3462 0.5899 0.064 Uiso 1 1 calc R . .
C22 C 1.1027(6) 0.4887(8) 0.8257(7) 0.061(2) Uani 1 1 d . . .
H22 H 1.1608 0.4830 0.8865 0.074 Uiso 1 1 calc R . .
C23 C 1.1492(6) 0.4025(8) 0.7414(8) 0.068(3) Uani 1 1 d . . .
H23 H 1.2388 0.3360 0.7434 0.082 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.01879(9) 0.01489(8) 0.02017(10) -0.00051(6) -0.00542(6) -0.00384(6)
S1 0.0267(5) 0.0160(5) 0.0292(7) 0.0027(4) -0.0116(5) -0.0065(4)
C1 0.0160(19) 0.018(2) 0.019(2) -0.0022(17) -0.0039(17) -0.0032(16)
N2 0.0205(17) 0.0182(17) 0.019(2) -0.0016(15) -0.0043(15) -0.0030(14)
N1 0.0221(18) 0.0226(18) 0.024(2) -0.0013(16) -0.0029(16) -0.0088(15)
C5 0.019(2) 0.017(2) 0.024(3) -0.0030(18) 0.0010(18) 0.0002(16)
C10 0.031(2) 0.024(2) 0.031(3) 0.004(2) -0.002(2) -0.0065(19)
C17 0.031(2) 0.021(2) 0.030(3) 0.0056(19) -0.009(2) -0.0135(19)
C4 0.021(2) 0.023(2) 0.025(3) -0.0034(19) -0.0004(19) -0.0048(18)
C2 0.033(2) 0.030(2) 0.030(3) 0.005(2) -0.004(2) -0.018(2)
C26 0.020(2) 0.030(2) 0.039(3) 0.018(2) -0.009(2) -0.0151(19)
C3 0.032(2) 0.018(2) 0.028(3) 0.0016(19) -0.006(2) -0.0102(19)
C11 0.022(2) 0.036(3) 0.025(3) -0.005(2) 0.000(2) -0.005(2)
C18 0.046(3) 0.028(3) 0.034(3) -0.004(2) -0.013(3) -0.009(2)
C16 0.027(2) 0.037(3) 0.033(3) -0.005(2) -0.008(2) -0.007(2)
C25 0.027(2) 0.030(3) 0.054(4) 0.013(3) 0.006(2) -0.004(2)
C12 0.026(2) 0.056(3) 0.042(4) -0.010(3) 0.000(2) -0.008(2)
C15 0.041(3) 0.045(3) 0.027(3) -0.010(2) 0.001(2) -0.016(2)
C9 0.043(3) 0.039(3) 0.034(3) 0.013(3) -0.001(3) -0.008(2)
O1 0.0291(19) 0.074(3) 0.052(3) -0.028(2) -0.0040(19) -0.0118(19)
C6 0.059(3) 0.030(3) 0.028(3) 0.003(2) -0.007(3) -0.022(3)
C13 0.026(2) 0.053(3) 0.038(3) -0.004(3) 0.002(2) -0.001(2)
C21 0.035(3) 0.045(3) 0.052(4) 0.030(3) -0.022(3) -0.024(2)
C7 0.076(4) 0.047(3) 0.032(3) -0.007(3) -0.009(3) -0.030(3)
C14 0.045(3) 0.066(4) 0.041(4) -0.009(3) 0.013(3) -0.011(3)
C8 0.050(3) 0.060(4) 0.022(3) -0.002(3) -0.006(3) -0.011(3)
C19 0.072(4) 0.045(3) 0.039(4) 0.007(3) -0.023(3) -0.025(3)
C20 0.065(4) 0.062(4) 0.051(4) 0.026(3) -0.037(3) -0.040(4)
C24 0.033(3) 0.044(3) 0.073(5) 0.023(3) 0.023(3) 0.000(2)
C22 0.027(3) 0.081(5) 0.078(6) 0.056(4) -0.018(3) -0.020(3)
C23 0.021(3) 0.074(5) 0.100(7) 0.058(5) 0.005(4) -0.002(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.2688(3) 2_676 ?
Au1 S1 2.3019(11) . ?
Au1 C1 2.013(4) . ?
S1 C17 1.792(5) . ?
C1 N2 1.358(5) . ?
C1 N1 1.343(5) . ?
N2 C4 1.470(5) . ?
N2 C3 1.375(5) . ?
N1 C2 1.389(5) . ?
N1 C11 1.480(6) . ?
C5 C10 1.379(6) . ?
C5 C4 1.503(6) . ?
C5 C6 1.397(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(8) . ?
C17 C26 1.429(6) . ?
C17 C18 1.368(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.343(7) . ?
C26 C25 1.432(8) . ?
C26 C21 1.424(7) . ?
C3 H3 0.9500 . ?
C11 H11 1.0000 . ?
C11 C16 1.501(7) . ?
C11 C12 1.498(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(8) . ?
C16 H16 1.0000 . ?
C16 C15 1.510(7) . ?
C16 O1 1.390(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.373(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(7) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 C14 1.516(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(8) . ?
O1 H1 0.8400 . ?
C6 H6 0.9500 . ?
C6 C7 1.372(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.515(9) . ?
C21 C20 1.409(9) . ?
C21 C22 1.407(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.368(9) . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.418(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.336(11) . ?
C23 H23 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Au1 Au1 102.84(3) . 2_676 ?
C1 Au1 Au1 81.88(11) . 2_676 ?
C1 Au1 S1 175.11(12) . . ?
C1 N2 C4 124.4(3) . . ?
C1 N2 C3 110.3(4) . . ?
C1 N1 C2 110.3(4) . . ?
C1 N1 C11 124.2(4) . . ?
N2 C1 Au1 126.5(3) . . ?
N2 C4 C5 115.8(4) . . ?
N2 C4 H4A 108.3 . . ?
N2 C4 H4B 108.3 . . ?
N2 C3 H3 126.4 . . ?
N1 C1 Au1 127.8(3) . . ?
N1 C1 N2 105.5(3) . . ?
N1 C2 H2 126.6 . . ?
N1 C11 H11 106.6 . . ?
N1 C11 C16 111.2(4) . . ?
N1 C11 C12 111.7(4) . . ?
C5 C10 H10 119.5 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C5 C6 H6 119.8 . . ?
C10 C5 C4 120.5(4) . . ?
C10 C5 C6 118.5(5) . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C17 S1 Au1 101.18(14) . . ?
C17 C26 C25 122.4(5) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(5) . . ?
H4A C4 H4B 107.4 . . ?
C2 N1 C11 125.3(4) . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C26 C17 S1 121.3(4) . . ?
C26 C25 H25 120.1 . . ?
C3 N2 C4 125.1(4) . . ?
C3 C2 N1 106.7(4) . . ?
C3 C2 H2 126.6 . . ?
C11 C16 H16 107.4 . . ?
C11 C16 C15 111.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.8(4) . . ?
C18 C17 S1 119.8(4) . . ?
C18 C17 C26 118.9(5) . . ?
C18 C19 H19 120.3 . . ?
C16 C11 H11 106.6 . . ?
C16 C15 H15B 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 C14 114.5(4) . . ?
C16 O1 H1 109.5 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(7) . . ?
C12 C11 H11 106.6 . . ?
C12 C11 C16 113.8(4) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C15 C16 H16 107.4 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H15B C15 H15A 107.6 . . ?
C9 C10 C5 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C9 C8 H8 120.4 . . ?
O1 C16 C11 115.1(5) . . ?
O1 C16 H16 107.4 . . ?
O1 C16 C15 108.1(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C14 C15 112.0(5) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C21 C26 C17 119.0(5) . . ?
C21 C26 C25 118.6(5) . . ?
C21 C20 H20 119.6 . . ?
C21 C22 H22 119.1 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C7 H7 119.7 . . ?
C19 C18 H18 118.8 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C26 119.6(5) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.3 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C24 C23 H23 119.7 . . ?
C22 C21 C26 118.8(7) . . ?
C22 C21 C20 121.5(6) . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C22 C21 121.8(7) . . ?
C23 C22 H22 119.1 . . ?