# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MA40A
_database_code_depnum_ccdc_archive 'CCDC 1403956'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H10 Au Cl2 N S2'
_chemical_formula_sum            'C5 H10 Au Cl2 N S2'
_chemical_formula_weight         416.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.2433(8)
_cell_length_b                   7.0535(3)
_cell_length_c                   17.2503(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.718(4)
_cell_angle_gamma                90
_cell_volume                     2079.07(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21810
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.659
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    15.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4536
_exptl_absorpt_correction_T_max  1.0000
_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            24350
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         25.655
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3929
_reflns_number_gt                3519
_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-2013 (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          
;
 Refined as a 2-component twin.
 Rotation about [10-1]
 TWIN 0 0 -1 0 -1 0 -1 0 0
 BASF  0.47895 (95)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)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       0.00037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3929
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_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 0.21280(2) 0.70072(3) 0.30496(2) 0.01495(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32618(15) 0.6915(3) 0.39439(16) 0.0229(7) Uani 1 1 d . . . . .
Cl2 Cl 0.12994(17) 0.7148(3) 0.40055(16) 0.0257(6) Uani 1 1 d . . . . .
S1 S 0.27343(14) 0.6870(2) 0.19353(15) 0.0176(5) Uani 1 1 d . . . . .
S2 S 0.11121(16) 0.7009(2) 0.20441(16) 0.0196(5) Uani 1 1 d . . . . .
N1 N 0.1654(4) 0.6558(8) 0.0651(4) 0.0184(14) Uani 1 1 d . . . . .
C1 C 0.1800(5) 0.6788(9) 0.1411(5) 0.0146(17) Uani 1 1 d . . . . .
C2 C 0.2274(6) 0.6270(12) 0.0161(5) 0.0212(19) Uani 1 1 d . . . . .
H2A H 0.2073 0.5441 -0.0285 0.025 Uiso 1 1 calc R U . . .
H2B H 0.2717 0.5606 0.0471 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2566(7) 0.8067(15) -0.0150(7) 0.028(2) Uani 1 1 d . . . . .
H3C H 0.2979 0.7780 -0.0470 0.042 Uiso 1 1 calc R U . . .
H3B H 0.2776 0.8887 0.0287 0.042 Uiso 1 1 calc R U . . .
H3A H 0.2134 0.8717 -0.0471 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0828(5) 0.6383(12) 0.0268(5) 0.0242(19) Uani 1 1 d . . . . .
H4A H 0.0760 0.5136 0.0004 0.029 Uiso 1 1 calc R U . . .
H4B H 0.0475 0.6418 0.0676 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0598(9) 0.7852(16) -0.0297(11) 0.073(5) Uani 1 1 d . . . . .
H5A H 0.0928 0.7793 -0.0716 0.109 Uiso 1 1 calc R U . . .
H5B H 0.0659 0.9092 -0.0040 0.109 Uiso 1 1 calc R U . . .
H5C H 0.0049 0.7669 -0.0519 0.109 Uiso 1 1 calc R U . . .
Au2 Au 0.80458(2) 0.7514(3) 0.21240(2) 0.01528(8) Uani 1 1 d . . . . .
Cl3 Cl 0.89307(17) 0.7662(5) 0.32657(16) 0.0237(6) Uani 1 1 d . . . . .
Cl4 Cl 0.90096(17) 0.7315(5) 0.13051(17) 0.0254(7) Uani 1 1 d . . . . .
S3 S 0.70433(16) 0.7521(6) 0.11056(16) 0.0195(5) Uani 1 1 d . . . . .
S4 S 0.69237(15) 0.7669(5) 0.27199(15) 0.0163(6) Uani 1 1 d . . . . .
N2 N 0.5652(4) 0.8002(8) 0.1624(4) 0.0187(17) Uani 1 1 d . . . . .
C6 C 0.6394(5) 0.7750(9) 0.1787(5) 0.0167(18) Uani 1 1 d . . . . .
C7 C 0.5283(5) 0.8228(13) 0.0804(5) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.5681 0.7997 0.0451 0.032 Uiso 1 1 calc R U . . .
H7B H 0.5098 0.9551 0.0723 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4597(7) 0.6887(15) 0.0585(7) 0.045(3) Uani 1 1 d . . . . .
H8C H 0.4422 0.6970 0.0022 0.067 Uiso 1 1 calc R U . . .
H8B H 0.4165 0.7242 0.0872 0.067 Uiso 1 1 calc R U . . .
H8A H 0.4761 0.5585 0.0721 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5147(5) 0.8316(11) 0.2251(5) 0.0183(18) Uani 1 1 d . . . . .
H9A H 0.4683 0.9071 0.2038 0.022 Uiso 1 1 calc R U . . .
H9B H 0.5443 0.9048 0.2683 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4881(6) 0.6455(14) 0.2568(6) 0.026(2) Uani 1 1 d . . . . .
H10A H 0.5332 0.5793 0.2850 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4642 0.5664 0.2133 0.038 Uiso 1 1 calc R U . . .
H10C H 0.4496 0.6705 0.2924 0.038 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 S2 2.294(2) . ?
Au1 S1 2.310(3) . ?
Au1 Cl1 2.323(3) . ?
Au1 Cl2 2.325(3) . ?
S1 C1 1.739(8) . ?
S2 C1 1.723(9) . ?
N1 C1 1.311(11) . ?
N1 C2 1.464(12) . ?
N1 C4 1.493(10) . ?
C2 C3 1.490(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
C4 C5 1.441(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Au2 S3 2.293(2) . ?
Au2 S4 2.312(3) . ?
Au2 Cl4 2.326(3) . ?
Au2 Cl3 2.326(3) . ?
S3 C6 1.736(10) . ?
S4 C6 1.742(9) . ?
N2 C6 1.285(12) . ?
N2 C7 1.480(11) . ?
N2 C9 1.494(11) . ?
C7 C8 1.522(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C9 C10 1.516(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 S1 75.87(10) . . ?
S2 Au1 Cl1 172.47(11) . . ?
S1 Au1 Cl1 96.71(10) . . ?
S2 Au1 Cl2 93.25(11) . . ?
S1 Au1 Cl2 169.11(12) . . ?
Cl1 Au1 Cl2 94.17(10) . . ?
C1 S1 Au1 86.7(3) . . ?
C1 S2 Au1 87.6(3) . . ?
C1 N1 C2 122.5(7) . . ?
C1 N1 C4 119.8(8) . . ?
C2 N1 C4 117.4(7) . . ?
N1 C1 S2 126.0(7) . . ?
N1 C1 S1 124.3(7) . . ?
S2 C1 S1 109.6(4) . . ?
N1 C2 C3 113.5(9) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3C C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
C5 C4 N1 113.6(8) . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 Au2 S4 75.57(11) . . ?
S3 Au2 Cl4 93.52(11) . . ?
S4 Au2 Cl4 169.07(12) . . ?
S3 Au2 Cl3 171.81(11) . . ?
S4 Au2 Cl3 96.57(10) . . ?
Cl4 Au2 Cl3 94.36(11) . . ?
C6 S3 Au2 88.3(3) . . ?
C6 S4 Au2 87.5(3) . . ?
C6 N2 C7 120.8(7) . . ?
C6 N2 C9 121.5(7) . . ?
C7 N2 C9 117.3(7) . . ?
N2 C6 S3 125.3(7) . . ?
N2 C6 S4 126.1(7) . . ?
S3 C6 S4 108.5(5) . . ?
N2 C7 C8 113.0(8) . . ?
N2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
N2 C9 C10 111.5(7) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
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 . . ?

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
C2 N1 C1 S2 -176.3(5) . . . . ?
C4 N1 C1 S2 -2.7(9) . . . . ?
C2 N1 C1 S1 2.4(10) . . . . ?
C4 N1 C1 S1 176.0(5) . . . . ?
Au1 S2 C1 N1 175.2(6) . . . . ?
Au1 S2 C1 S1 -3.7(3) . . . . ?
Au1 S1 C1 N1 -175.2(6) . . . . ?
Au1 S1 C1 S2 3.7(3) . . . . ?
C1 N1 C2 C3 -90.8(9) . . . . ?
C4 N1 C2 C3 95.4(8) . . . . ?
C1 N1 C4 C5 119.1(12) . . . . ?
C2 N1 C4 C5 -67.0(13) . . . . ?
C7 N2 C6 S3 -3.4(10) . . . . ?
C9 N2 C6 S3 -175.8(5) . . . . ?
C7 N2 C6 S4 174.0(6) . . . . ?
C9 N2 C6 S4 1.7(10) . . . . ?
Au2 S3 C6 N2 174.3(6) . . . . ?
Au2 S3 C6 S4 -3.5(3) . . . . ?
Au2 S4 C6 N2 -174.3(6) . . . . ?
Au2 S4 C6 S3 3.5(3) . . . . ?
C6 N2 C7 C8 128.0(9) . . . . ?
C9 N2 C7 C8 -59.4(10) . . . . ?
C6 N2 C9 C10 -86.4(9) . . . . ?
C7 N2 C9 C10 101.0(8) . . . . ?

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
C3 H3C Cl3 0.98 2.92 3.873(13) 166 4_575
C3 H3B Cl2 0.98 2.97 3.870(11) 154 2
C4 H4A Cl4 0.99 2.91 3.801(9) 150 3_665
C4 H4B Cl4 0.99 2.95 3.869(9) 155 1_455
C7 H7A Cl2 0.99 2.84 3.771(10) 157 4_675
C9 H9B Cl4 0.99 2.97 3.912(9) 160 2_655
C10 H10C Cl1 0.98 2.94 3.913(12) 172 .

_refine_diff_density_max         1.254
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.202

_shelxl_version_number           2013-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and methanol'
_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_MA47
_database_code_depnum_ccdc_archive 'CCDC 1403957'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Au N2 S4, Au Cl2'
_chemical_formula_sum            'C30 H28 Au2 Cl2 N2 S4'
_chemical_formula_weight         1009.62

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'
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                   10.0213(12)
_cell_length_b                   18.6050(17)
_cell_length_c                   9.1040(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.360(10)
_cell_angle_gamma                90
_cell_volume                     1601.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7229
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.17

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4013
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'MULABS 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            10925
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3028
_reflns_number_gt                1874
_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-2014/6 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    
'PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  
;
SHELXL-2014/6 (Sheldrick, 2015) 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)+(0.0194P)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       0.00308(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3028
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0368
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_restrained_S_all      0.772
_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 0.0000 0.0000 0.0000 0.02545(7) Uani 1 2 d S . P . .
S1 S 0.03066(11) 0.09516(5) -0.15377(12) 0.0297(2) Uani 1 1 d . . . . .
S2 S -0.22198(10) 0.05452(5) -0.09455(12) 0.0287(2) Uani 1 1 d . . . . .
N1 N -0.2115(3) 0.17110(14) -0.2672(3) 0.0235(7) Uani 1 1 d . . . . .
C1 C -0.1443(4) 0.11580(18) -0.1842(4) 0.0231(8) Uani 1 1 d . . . . .
C2 C -0.1395(4) 0.22113(18) -0.3440(4) 0.0267(8) Uani 1 1 d . . . . .
H2A H -0.2072 0.2365 -0.4455 0.032 Uiso 1 1 calc R U . . .
H2B H -0.0605 0.1957 -0.3642 0.032 Uiso 1 1 calc R U . . .
C3 C -0.0829(4) 0.28643(18) -0.2451(4) 0.0235(8) Uani 1 1 d . . . . .
C4 C 0.0584(4) 0.28901(18) -0.1497(5) 0.0315(9) Uani 1 1 d . . . . .
H4 H 0.1177 0.2486 -0.1450 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1135(5) 0.3492(2) -0.0620(5) 0.0378(10) Uani 1 1 d . . . . .
H5 H 0.2100 0.3501 0.0022 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0281(5) 0.4083(2) -0.0676(5) 0.0378(10) Uani 1 1 d . . . . .
H6 H 0.0659 0.4499 -0.0077 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1117(5) 0.4066(2) -0.1604(5) 0.0411(11) Uani 1 1 d . . . . .
H7 H -0.1705 0.4470 -0.1633 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1677(4) 0.34632(19) -0.2500(5) 0.0334(10) Uani 1 1 d . . . . .
H8 H -0.2640 0.3460 -0.3148 0.040 Uiso 1 1 calc R U . . .
C9 C -0.3621(4) 0.18603(19) -0.2893(4) 0.0240(8) Uani 1 1 d . . . . .
H9A H -0.3726 0.2366 -0.2612 0.029 Uiso 1 1 calc R U . . .
H9B H -0.3940 0.1547 -0.2194 0.029 Uiso 1 1 calc R U . . .
C10 C -0.4530(4) 0.17294(19) -0.4552(4) 0.0247(8) Uani 1 1 d . . . . .
C11 C -0.4605(5) 0.1048(2) -0.5205(5) 0.0358(10) Uani 1 1 d . . . . .
H11 H -0.4082 0.0663 -0.4597 0.043 Uiso 1 1 calc R U . . .
C12 C -0.5429(5) 0.0928(2) -0.6721(5) 0.0455(12) Uani 1 1 d . . . . .
H12 H -0.5467 0.0461 -0.7154 0.055 Uiso 1 1 calc R U . . .
C13 C -0.6203(5) 0.1478(3) -0.7626(5) 0.0427(11) Uani 1 1 d . . . . .
H13 H -0.6772 0.1390 -0.8675 0.051 Uiso 1 1 calc R U . . .
C14 C -0.6145(4) 0.2159(2) -0.6992(5) 0.0363(10) Uani 1 1 d . . . . .
H14 H -0.6681 0.2539 -0.7607 0.044 Uiso 1 1 calc R U . . .
C15 C -0.5309(4) 0.2288(2) -0.5466(5) 0.0291(9) Uani 1 1 d . . . . .
H15 H -0.5266 0.2758 -0.5040 0.035 Uiso 1 1 calc R U . . .
Au2 Au 0.5000 0.0000 0.0000 0.03235(8) Uani 1 2 d S . P . .
Cl1 Cl 0.36072(12) 0.07800(6) -0.17605(14) 0.0455(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S2 2.3343(10) . ?
Au1 S2 2.3343(10) 3 ?
Au1 S1 2.3396(10) 3 ?
Au1 S1 2.3396(10) . ?
S1 C1 1.725(4) . ?
S2 C1 1.731(4) . ?
N1 C1 1.321(4) . ?
N1 C9 1.482(5) . ?
N1 C2 1.487(4) . ?
C2 C3 1.507(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.393(5) . ?
C3 C4 1.396(5) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.503(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.392(5) . ?
C10 C15 1.398(5) . ?
C11 C12 1.371(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Au2 Cl1 2.2671(11) . ?
Au2 Cl1 2.2671(11) 3_655 ?

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
S2 Au1 S2 180.0 . 3 ?
S2 Au1 S1 104.56(4) . 3 ?
S2 Au1 S1 75.44(4) 3 3 ?
S2 Au1 S1 75.44(4) . . ?
S2 Au1 S1 104.56(4) 3 . ?
S1 Au1 S1 180.0 3 . ?
C1 S1 Au1 86.37(12) . . ?
C1 S2 Au1 86.41(12) . . ?
C1 N1 C9 121.8(3) . . ?
C1 N1 C2 121.4(3) . . ?
C9 N1 C2 116.8(3) . . ?
N1 C1 S1 124.3(3) . . ?
N1 C1 S2 124.0(3) . . ?
S1 C1 S2 111.7(2) . . ?
N1 C2 C3 111.6(3) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 118.4(3) . . ?
C8 C3 C2 121.4(3) . . ?
C4 C3 C2 120.2(3) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
N1 C9 C10 110.9(3) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 118.9(4) . . ?
C11 C10 C9 120.4(3) . . ?
C15 C10 C9 120.7(3) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
Cl1 Au2 Cl1 180.0 . 3_655 ?

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 N1 C1 S1 180.0(2) . . . . ?
C2 N1 C1 S1 0.4(5) . . . . ?
C9 N1 C1 S2 0.8(5) . . . . ?
C2 N1 C1 S2 -178.8(2) . . . . ?
Au1 S1 C1 N1 178.2(3) . . . . ?
Au1 S1 C1 S2 -2.52(16) . . . . ?
Au1 S2 C1 N1 -178.2(3) . . . . ?
Au1 S2 C1 S1 2.52(16) . . . . ?
C1 N1 C2 C3 -95.4(4) . . . . ?
C9 N1 C2 C3 85.1(4) . . . . ?
N1 C2 C3 C8 -85.5(4) . . . . ?
N1 C2 C3 C4 96.7(4) . . . . ?
C8 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C5 177.9(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C6 C7 C8 C3 0.9(7) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C2 C3 C8 C7 -178.3(4) . . . . ?
C1 N1 C9 C10 -111.0(4) . . . . ?
C2 N1 C9 C10 68.6(3) . . . . ?
N1 C9 C10 C11 61.4(4) . . . . ?
N1 C9 C10 C15 -118.3(4) . . . . ?
C15 C10 C11 C12 0.1(6) . . . . ?
C9 C10 C11 C12 -179.7(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 -0.6(6) . . . . ?
C11 C10 C15 C14 0.4(6) . . . . ?
C9 C10 C15 C14 -179.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B Cl1 0.99 2.98 3.836(4) 145 1_455

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-3



