# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#
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#                                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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Compd.

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 Au N P S2'
_chemical_formula_sum            'C27 H41 Au N P S2'
_chemical_formula_weight         671.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   12.3157(12)
_cell_length_b                   19.6569(19)
_cell_length_c                   22.945(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5554.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    17654
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      26.24

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33559
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         25.850
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5296
_reflns_number_gt                3454
_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       'X-Area (Stoe & Cie, 2009)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_molecular_graphics    
'PLATON  (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  
;
SHELXL-2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
;

_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)+(0.0292P)²] 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     SHELXL
_refine_ls_extinction_coef       0.00017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_restrained_S_all      0.793
_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 0.34613(2) 0.34406(2) -0.08404(2) 0.02318(7) Uani 1 1 d . . . . .
S1 S 0.33139(13) 0.44818(6) -0.03556(6) 0.0324(3) Uani 1 1 d . . . . .
S2 S 0.35774(13) 0.33713(7) 0.05256(6) 0.0340(3) Uani 1 1 d . . . . .
P1 P 0.36136(10) 0.24402(6) -0.13387(5) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.3189(3) 0.4674(2) 0.07846(18) 0.0220(9) Uani 1 1 d . . . . .
C1 C 0.4960(4) 0.2048(3) -0.1120(3) 0.0277(12) Uani 1 1 d . . . . .
C2 C 0.4883(5) 0.1786(3) -0.0493(3) 0.0380(15) Uani 1 1 d . . . . .
H2A H 0.4430 0.1376 -0.0484 0.057 Uiso 1 1 calc R U . . .
H2B H 0.4557 0.2137 -0.0246 0.057 Uiso 1 1 calc R U . . .
H2C H 0.5611 0.1677 -0.0349 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5837(4) 0.2611(3) -0.1105(3) 0.0386(14) Uani 1 1 d . . . . .
H3A H 0.5604 0.2977 -0.0844 0.058 Uiso 1 1 calc R U . . .
H3B H 0.5941 0.2794 -0.1499 0.058 Uiso 1 1 calc R U . . .
H3C H 0.6523 0.2419 -0.0964 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5350(5) 0.1466(3) -0.1519(3) 0.0397(14) Uani 1 1 d . . . . .
H4C H 0.6014 0.1266 -0.1358 0.059 Uiso 1 1 calc R U . . .
H4B H 0.5499 0.1646 -0.1909 0.059 Uiso 1 1 calc R U . . .
H4A H 0.4784 0.1116 -0.1544 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3581(4) 0.2601(3) -0.2152(2) 0.0248(11) Uani 1 1 d . . . . .
C6 C 0.4646(5) 0.2929(3) -0.2337(2) 0.0328(13) Uani 1 1 d . . . . .
H6A H 0.5236 0.2597 -0.2302 0.049 Uiso 1 1 calc R U . . .
H6B H 0.4798 0.3320 -0.2085 0.049 Uiso 1 1 calc R U . . .
H6C H 0.4590 0.3081 -0.2742 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3395(5) 0.1961(3) -0.2534(2) 0.0396(13) Uani 1 1 d . . . . .
H7A H 0.2670 0.1776 -0.2458 0.059 Uiso 1 1 calc R U . . .
H7B H 0.3944 0.1617 -0.2441 0.059 Uiso 1 1 calc R U . . .
H7C H 0.3454 0.2086 -0.2947 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2700(4) 0.3131(3) -0.2289(2) 0.0332(14) Uani 1 1 d . . . . .
H8C H 0.2727 0.3246 -0.2704 0.050 Uiso 1 1 calc R U . . .
H8B H 0.2827 0.3541 -0.2056 0.050 Uiso 1 1 calc R U . . .
H8A H 0.1984 0.2943 -0.2194 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2458(4) 0.1855(3) -0.1117(3) 0.0290(13) Uani 1 1 d . . . . .
C10 C 0.2676(5) 0.1094(3) -0.1249(3) 0.0373(14) Uani 1 1 d . . . . .
H10A H 0.3266 0.0929 -0.0999 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2884 0.1042 -0.1658 0.056 Uiso 1 1 calc R U . . .
H10C H 0.2017 0.0830 -0.1172 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1412(4) 0.2066(3) -0.1441(3) 0.0367(14) Uani 1 1 d . . . . .
H11A H 0.1463 0.1928 -0.1850 0.055 Uiso 1 1 calc R U . . .
H11B H 0.1323 0.2560 -0.1418 0.055 Uiso 1 1 calc R U . . .
H11C H 0.0785 0.1842 -0.1260 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2225(5) 0.1943(3) -0.0464(3) 0.0414(16) Uani 1 1 d . . . . .
H12A H 0.2067 0.2423 -0.0382 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2860 0.1800 -0.0238 0.062 Uiso 1 1 calc R U . . .
H12C H 0.1597 0.1664 -0.0355 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3352(4) 0.4205(2) 0.0369(2) 0.0221(10) Uani 1 1 d . . . . .
C14 C 0.3066(4) 0.4491(3) 0.1396(2) 0.0254(11) Uani 1 1 d . . . . .
H14A H 0.3081 0.3989 0.1431 0.030 Uiso 1 1 calc R U . . .
H14B H 0.2346 0.4649 0.1533 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3927(4) 0.4784(2) 0.1791(2) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.3664(4) 0.4963(3) 0.2351(2) 0.0334(13) Uani 1 1 d . . . . .
H16 H 0.2934 0.4920 0.2480 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4446(6) 0.5205(3) 0.2734(2) 0.0432(16) Uani 1 1 d . . . . .
H17 H 0.4248 0.5322 0.3122 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5499(5) 0.5275(3) 0.2556(3) 0.0411(15) Uani 1 1 d . . . . .
H18 H 0.6037 0.5435 0.2820 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5769(5) 0.5113(3) 0.1992(3) 0.0417(15) Uani 1 1 d . . . . .
H19 H 0.6496 0.5173 0.1863 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4995(4) 0.4862(3) 0.1608(2) 0.0316(13) Uani 1 1 d . . . . .
H20 H 0.5195 0.4744 0.1221 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3034(4) 0.5402(3) 0.0669(2) 0.0252(12) Uani 1 1 d . . . . .
H21A H 0.3256 0.5500 0.0263 0.030 Uiso 1 1 calc R U . . .
H21B H 0.3516 0.5666 0.0931 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1883(4) 0.5642(2) 0.0755(2) 0.0213(11) Uani 1 1 d . . . . .
C23 C 0.0996(4) 0.5229(3) 0.0635(2) 0.0258(11) Uani 1 1 d . . . . .
H23 H 0.1109 0.4774 0.0511 0.031 Uiso 1 1 calc R U . . .
C24 C -0.0049(4) 0.5474(3) 0.0696(2) 0.0300(13) Uani 1 1 d . . . . .
H24 H -0.0648 0.5186 0.0612 0.036 Uiso 1 1 calc R U . . .
C25 C -0.0232(4) 0.6134(3) 0.0879(2) 0.0308(12) Uani 1 1 d . . . . .
H25 H -0.0952 0.6300 0.0922 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0640(4) 0.6547(3) 0.0999(2) 0.0327(13) Uani 1 1 d . . . . .
H26 H 0.0520 0.7004 0.1119 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1691(4) 0.6306(3) 0.0946(2) 0.0250(11) Uani 1 1 d . . . . .
H27 H 0.2285 0.6593 0.1041 0.030 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 P1 2.2824(13) . ?
Au1 S1 2.3365(13) . ?
S1 C13 1.749(5) . ?
S2 C13 1.701(5) . ?
P1 C5 1.892(5) . ?
P1 C1 1.896(5) . ?
P1 C9 1.899(5) . ?
N1 C13 1.341(6) . ?
N1 C14 1.457(6) . ?
N1 C21 1.468(6) . ?
C1 C2 1.529(8) . ?
C1 C4 1.543(8) . ?
C1 C3 1.548(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C5 C6 1.523(7) . ?
C5 C8 1.537(7) . ?
C5 C7 1.550(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C9 C12 1.535(8) . ?
C9 C11 1.545(8) . ?
C9 C10 1.550(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.372(7) . ?
C15 C20 1.388(7) . ?
C16 C17 1.387(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.507(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.388(7) . ?
C22 C27 1.398(7) . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 H27 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
P1 Au1 S1 178.33(5) . . ?
C13 S1 Au1 100.26(16) . . ?
C5 P1 C1 110.4(2) . . ?
C5 P1 C9 110.4(2) . . ?
C1 P1 C9 109.7(2) . . ?
C5 P1 Au1 110.40(16) . . ?
C1 P1 Au1 106.82(18) . . ?
C9 P1 Au1 109.03(19) . . ?
C13 N1 C14 122.1(4) . . ?
C13 N1 C21 124.1(4) . . ?
C14 N1 C21 113.6(4) . . ?
C2 C1 C4 109.1(4) . . ?
C2 C1 C3 105.3(5) . . ?
C4 C1 C3 109.0(4) . . ?
C2 C1 P1 109.4(4) . . ?
C4 C1 P1 114.6(4) . . ?
C3 C1 P1 109.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C6 C5 C8 105.3(4) . . ?
C6 C5 C7 108.2(5) . . ?
C8 C5 C7 109.2(4) . . ?
C6 C5 P1 109.1(3) . . ?
C8 C5 P1 109.3(3) . . ?
C7 C5 P1 115.3(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8C 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C5 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C12 C9 C11 106.4(5) . . ?
C12 C9 C10 109.4(5) . . ?
C11 C9 C10 108.0(5) . . ?
C12 C9 P1 109.5(4) . . ?
C11 C9 P1 109.5(4) . . ?
C10 C9 P1 113.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 S2 122.4(4) . . ?
N1 C13 S1 117.3(4) . . ?
S2 C13 S1 120.3(3) . . ?
N1 C14 C15 114.3(4) . . ?
N1 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N1 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 C14 119.6(5) . . ?
C20 C15 C14 121.8(5) . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N1 C21 C22 113.8(4) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.4(5) . . ?
C23 C22 C21 122.1(4) . . ?
C27 C22 C21 119.5(4) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?

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 P1 C1 C2 -168.2(3) . . . . ?
C9 P1 C1 C2 -46.2(4) . . . . ?
Au1 P1 C1 C2 71.8(4) . . . . ?
C5 P1 C1 C4 -45.2(5) . . . . ?
C9 P1 C1 C4 76.7(5) . . . . ?
Au1 P1 C1 C4 -165.3(4) . . . . ?
C5 P1 C1 C3 77.2(4) . . . . ?
C9 P1 C1 C3 -160.9(4) . . . . ?
Au1 P1 C1 C3 -42.8(4) . . . . ?
C1 P1 C5 C6 -45.5(4) . . . . ?
C9 P1 C5 C6 -167.0(4) . . . . ?
Au1 P1 C5 C6 72.3(4) . . . . ?
C1 P1 C5 C8 -160.1(3) . . . . ?
C9 P1 C5 C8 78.4(4) . . . . ?
Au1 P1 C5 C8 -42.3(4) . . . . ?
C1 P1 C5 C7 76.4(5) . . . . ?
C9 P1 C5 C7 -45.1(5) . . . . ?
Au1 P1 C5 C7 -165.7(4) . . . . ?
C5 P1 C9 C12 -158.6(4) . . . . ?
C1 P1 C9 C12 79.5(5) . . . . ?
Au1 P1 C9 C12 -37.1(4) . . . . ?
C5 P1 C9 C11 -42.3(5) . . . . ?
C1 P1 C9 C11 -164.1(4) . . . . ?
Au1 P1 C9 C11 79.2(4) . . . . ?
C5 P1 C9 C10 78.7(5) . . . . ?
C1 P1 C9 C10 -43.2(5) . . . . ?
Au1 P1 C9 C10 -159.9(4) . . . . ?
C14 N1 C13 S2 -7.4(6) . . . . ?
C21 N1 C13 S2 177.5(4) . . . . ?
C14 N1 C13 S1 172.1(3) . . . . ?
C21 N1 C13 S1 -2.9(6) . . . . ?
Au1 S1 C13 N1 -174.4(3) . . . . ?
Au1 S1 C13 S2 5.2(3) . . . . ?
C13 N1 C14 C15 118.3(5) . . . . ?
C21 N1 C14 C15 -66.2(5) . . . . ?
N1 C14 C15 C16 146.6(5) . . . . ?
N1 C14 C15 C20 -35.2(7) . . . . ?
C20 C15 C16 C17 -1.1(8) . . . . ?
C14 C15 C16 C17 177.1(5) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C16 C15 C20 C19 0.3(8) . . . . ?
C14 C15 C20 C19 -177.8(5) . . . . ?
C18 C19 C20 C15 1.1(9) . . . . ?
C13 N1 C21 C22 107.0(5) . . . . ?
C14 N1 C21 C22 -68.4(5) . . . . ?
N1 C21 C22 C23 -33.4(7) . . . . ?
N1 C21 C22 C27 148.3(4) . . . . ?
C27 C22 C23 C24 1.0(7) . . . . ?
C21 C22 C23 C24 -177.4(4) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C25 C26 C27 C22 1.7(7) . . . . ?
C23 C22 C27 C26 -1.7(7) . . . . ?
C21 C22 C27 C26 176.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14A S2 0.99 2.48 3.039(5) 115 .
C21 H21A S1 0.99 2.45 2.987(5) 113 .

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 994019'
