# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_BIC_Au_CCN2S
_database_code_depnum_ccdc_archive 'CCDC 2351761'
loop_
_audit_author_name
_audit_author_address
'Alexander Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2024-04-28 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 Au N3 S'
_chemical_formula_sum            'C32 H40 Au N3 S'
_chemical_formula_weight         695.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.4448(2)
_cell_length_b                   19.0140(2)
_cell_length_c                   14.1942(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.1460(10)
_cell_angle_gamma                90
_cell_volume                     2935.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37038
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      34.3900
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   0.556
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.76a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87255
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00   0.00   1.00    5.00    --   -7.60 -57.00   0.00   94
  2  ω    -47.00  27.00   1.00    5.00    --   -7.60  76.00 120.00   74
  3  ω     46.00  72.00   1.00    5.00    --   -7.60  76.00 120.00   26
  4  ω    -65.00  -8.00   1.00    5.00    --   -7.60 -76.00 150.00   57
  5  ω    -20.00   6.00   1.00    5.00    --  -21.00 -37.00  30.00   26
  6  ω   -110.00  10.00   1.00    5.00    --  -21.00 -76.00  30.00  120
  7  ω    -47.00  25.00   1.00    5.00    --  -21.00  76.00 150.00   72
  8  ω    -99.00 -22.00   1.00    5.00    --  -21.00 -37.00  30.00   77
  9  ω   -123.00 -76.00   1.00    5.00    --  -34.20 -57.00 -90.00   47
 10  ω    -48.00  -2.00   1.00    5.00    --  -34.20 -57.00 -90.00   46
 11  ω    -53.00 -24.00   1.00    5.00    --  -34.20  76.00  90.00   29
 12  ω    -75.00 -19.00   1.00    5.00    --  -34.20  76.00 120.00   56
 13  ω     -2.00  24.00   1.00    5.00    --  -34.20  76.00 120.00   26
 14  ω    -75.00 -18.00   1.00    5.00    --  -34.20  37.00  30.00   57
 15  ω     -4.00  55.00   1.00    5.00    --  -34.20  37.00  30.00   59
 16  ω    -48.00  -1.00   1.00    5.00    --  -34.20  57.00  90.00   47
 17  ω     27.00  53.00   1.00    5.00    --  -34.20  57.00  90.00   26
 18  ω    -69.00 -32.00   1.00    5.00    --  -34.20  37.00-150.00   37
 19  ω    -21.00  13.00   1.00    5.00    --  -34.20  37.00-150.00   34
 20  ω     30.00  55.00   1.00    5.00    --  -34.20  37.00-150.00   25
 21  ω    -74.00 -34.00   1.00    5.00    --  -34.20  76.00  30.00   40
 22  ω    -45.00 -15.00   1.00    5.00    --  -34.20  37.00 -30.00   30
 23  ω    -75.00  54.00   1.00    5.00    --  -34.20  76.00 150.00  129
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0538848000
_diffrn_orient_matrix_UB_12      -0.0014109000
_diffrn_orient_matrix_UB_13      0.0145750000
_diffrn_orient_matrix_UB_21      0.0033532000
_diffrn_orient_matrix_UB_22      -0.0372448000
_diffrn_orient_matrix_UB_23      0.0012579000
_diffrn_orient_matrix_UB_31      0.0366485000
_diffrn_orient_matrix_UB_32      0.0013210000
_diffrn_orient_matrix_UB_33      0.0505024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6311
_reflns_number_total             7084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.653
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+18.7547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26A = C25A-C26
 1.24 with sigma of 0.02
 C25-Au1 = C25A-Au1
 2.07 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(N3) = Uiso(N3A) = Uiso(N2A) = Uiso(N2)
Uiso(S1A) = Uiso(S1)
Uiso(C25A) = Uiso(C25) = Uiso(C26) = Uiso(C27) = Uiso(C32A) = Uiso(C28) =
Uiso(C29) = Uiso(C30) = Uiso(C31A) = Uiso(C31) = Uiso(C30A) = Uiso(C29A) =
Uiso(C32) = Uiso(C27A) = Uiso(C26A) = Uiso(C28A)
4. Others
 Fixed Sof: S1(0.5) N3(0.5) C26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5)
 H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5) N2(0.5) C26A(0.5) C25(0.5)
 S1A(0.5) C27A(0.5) C32A(0.5) C31A(0.5) C30A(0.5) H30A(0.5) C29A(0.5) H29A(0.5)
 C28A(0.5) H28A(0.5) N3A(0.5) N2A(0.5) C25A(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C22(H22), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C16(H16), C28(H28), C29(H29), C30(H30), C30A(H30A),
 C29A(H29A), C28A(H28A)
5.d Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C31,C32), C27A(C32A,C31A,C30A,C29A,C28A)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0662(4) 0.8050(3) 0.2898(4) 0.0771(8) Uiso 0.5 1 d . . P A 1
N1 N 0.3209(3) 0.39550(19) 0.7165(3) 0.0226(7) Uani 1 1 d . . . . .
C1 C 0.2799(4) 0.4528(2) 0.7463(3) 0.0228(8) Uani 1 1 d . . . . .
C13 C 0.3726(4) 0.3981(2) 0.6346(3) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.2338(4) 0.4398(2) 0.8350(3) 0.0260(9) Uani 1 1 d . . . . .
C14 C 0.4996(4) 0.4083(3) 0.6568(4) 0.0307(10) Uani 1 1 d . . . . .
C4 C 0.3810(4) 0.3360(3) 0.8786(4) 0.0309(10) Uani 1 1 d . . . . .
H4A H 0.363321 0.295727 0.916221 0.037 Uiso 1 1 calc R U . . .
H4B H 0.470624 0.336957 0.888767 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2947(5) 0.3915(2) 0.5371(3) 0.0283(9) Uani 1 1 d . . . . .
C7 C 0.1274(4) 0.3849(3) 0.8007(4) 0.0302(10) Uani 1 1 d . . . . .
H7 H 0.106394 0.369405 0.860768 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3579(5) 0.2647(3) 0.7233(4) 0.0343(10) Uani 1 1 d . . . . .
H8A H 0.309536 0.259857 0.653285 0.051 Uiso 1 1 calc R U . . .
H8B H 0.349935 0.221785 0.759098 0.051 Uiso 1 1 calc R U . . .
H8C H 0.444534 0.272137 0.728924 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3418(4) 0.4045(3) 0.9164(3) 0.0314(10) Uani 1 1 d . . . . .
H3A H 0.412534 0.437175 0.936493 0.038 Uiso 1 1 calc R U . . .
H3B H 0.315866 0.394537 0.975400 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1740(4) 0.3197(3) 0.7579(4) 0.0307(10) Uani 1 1 d . . . . .
H6A H 0.161664 0.277044 0.793665 0.037 Uiso 1 1 calc R U . . .
H6B H 0.125775 0.314108 0.687077 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3110(4) 0.3270(2) 0.7677(3) 0.0268(9) Uani 1 1 d . . . . .
C10 C 0.1922(5) 0.5093(3) 0.8732(4) 0.0323(10) Uani 1 1 d . . . . .
H10 H 0.135441 0.533908 0.814429 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0107(5) 0.4143(3) 0.7268(4) 0.0389(12) Uani 1 1 d . . . . .
H9A H -0.019774 0.453678 0.757179 0.058 Uiso 1 1 calc R U . . .
H9B H -0.052040 0.377396 0.708350 0.058 Uiso 1 1 calc R U . . .
H9C H 0.028882 0.430833 0.667489 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5480(5) 0.4119(3) 0.5781(4) 0.0380(11) Uani 1 1 d . . . . .
H15 H 0.633885 0.418670 0.591373 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5858(5) 0.4189(3) 0.7614(4) 0.0401(12) Uani 1 1 d . . . . .
H22 H 0.536645 0.412823 0.808009 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3487(5) 0.3957(3) 0.4610(4) 0.0366(11) Uani 1 1 d . . . . .
H17 H 0.297997 0.391458 0.394059 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2993(6) 0.5598(3) 0.9212(4) 0.0407(12) Uani 1 1 d . . . . .
H11A H 0.266513 0.606265 0.929240 0.061 Uiso 1 1 calc R U . . .
H11B H 0.352038 0.563808 0.878724 0.061 Uiso 1 1 calc R U . . .
H11C H 0.347549 0.541571 0.986282 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4724(6) 0.4059(3) 0.4807(4) 0.0430(13) Uani 1 1 d . . . . .
H16 H 0.506515 0.408740 0.427804 0.052 Uiso 1 1 calc R U . . .
N3 N 0.1287(12) 0.7597(7) 0.3926(10) 0.0582(15) Uiso 0.5 1 d . . P A 1
C12 C 0.1205(5) 0.4958(3) 0.9465(4) 0.0412(12) Uani 1 1 d . . . . .
H12A H 0.168847 0.465220 1.000155 0.062 Uiso 1 1 calc R U . . .
H12B H 0.042135 0.472845 0.911933 0.062 Uiso 1 1 calc R U . . .
H12C H 0.104592 0.540594 0.974364 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1566(5) 0.3831(3) 0.5086(3) 0.0337(10) Uani 1 1 d . . . . .
H19 H 0.132727 0.385857 0.570549 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1136(6) 0.3123(3) 0.4598(5) 0.0511(15) Uani 1 1 d . . . . .
H21A H 0.136740 0.308110 0.399156 0.077 Uiso 1 1 calc R U . . .
H21B H 0.023980 0.308871 0.443271 0.077 Uiso 1 1 calc R U . . .
H21C H 0.152288 0.274364 0.505657 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0903(6) 0.4427(3) 0.4395(4) 0.0472(14) Uani 1 1 d . . . . .
H20A H 0.120668 0.488158 0.469914 0.071 Uiso 1 1 calc R U . . .
H20B H 0.001683 0.439358 0.428762 0.071 Uiso 1 1 calc R U . . .
H20C H 0.106402 0.438603 0.375858 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6359(6) 0.4933(4) 0.7733(5) 0.0566(17) Uani 1 1 d . . . . .
H24A H 0.687599 0.500562 0.842025 0.085 Uiso 1 1 calc R U . . .
H24B H 0.567422 0.526783 0.757081 0.085 Uiso 1 1 calc R U . . .
H24C H 0.685053 0.500615 0.728657 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6893(6) 0.3641(5) 0.7888(5) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.737954 0.368106 0.743088 0.096 Uiso 1 1 calc R U . . .
H23B H 0.653773 0.316880 0.783938 0.096 Uiso 1 1 calc R U . . .
H23C H 0.742406 0.372464 0.856749 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3072(12) 0.6840(6) 0.5597(9) 0.0400(6) Uiso 0.5 1 d . . P A 1
C27 C 0.3372(7) 0.7419(4) 0.4949(5) 0.0400(6) Uiso 0.5 1 d G . P A 1
C28 C 0.4588(6) 0.7627(4) 0.5141(5) 0.0400(6) Uiso 0.5 1 d G . P A 1
H28 H 0.520945 0.743715 0.569260 0.048 Uiso 0.5 1 calc R U P A 1
C29 C 0.4895(5) 0.8112(4) 0.4525(6) 0.0400(6) Uiso 0.5 1 d G . P A 1
H29 H 0.572666 0.825459 0.465559 0.048 Uiso 0.5 1 calc R U P A 1
C30 C 0.3986(7) 0.8390(4) 0.3717(5) 0.0400(6) Uiso 0.5 1 d G . P A 1
H30 H 0.419647 0.872174 0.329588 0.048 Uiso 0.5 1 calc R U P A 1
C31 C 0.2770(6) 0.8182(4) 0.3525(5) 0.0400(6) Uiso 0.5 1 d G . P A 1
C32 C 0.2463(5) 0.7696(4) 0.4141(5) 0.0400(6) Uiso 0.5 1 d G . P A 1
N2 N 0.1798(11) 0.8449(7) 0.2794(9) 0.0582(15) Uiso 0.5 1 d . . P A 1
Au1 Au 0.27483(2) 0.54533(2) 0.67508(2) 0.02427(6) Uani 1 1 d D . . . .
C26A C 0.2482(11) 0.6785(6) 0.5380(9) 0.0400(6) Uiso 0.5 1 d . . P B 2
C25 C 0.2786(12) 0.6365(7) 0.6023(11) 0.0400(6) Uiso 0.5 1 d D . P A 1
S1A S 0.5498(4) 0.8069(3) 0.4944(4) 0.0771(8) Uiso 0.5 1 d . . P B 2
C27A C 0.2358(7) 0.7380(4) 0.4551(5) 0.0400(6) Uiso 0.5 1 d G . P B 2
C32A C 0.3423(5) 0.7719(4) 0.4523(5) 0.0400(6) Uiso 0.5 1 d G . P B 2
C31A C 0.3383(5) 0.8177(4) 0.3751(5) 0.0400(6) Uiso 0.5 1 d G . P B 2
C30A C 0.2279(7) 0.8296(4) 0.3007(5) 0.0400(6) Uiso 0.5 1 d G . P B 2
H30A H 0.225240 0.860959 0.247912 0.048 Uiso 0.5 1 calc R U P B 2
C29A C 0.1215(5) 0.7957(4) 0.3035(5) 0.0400(6) Uiso 0.5 1 d G . P B 2
H29A H 0.046016 0.803891 0.252666 0.048 Uiso 0.5 1 calc R U P B 2
C28A C 0.1254(6) 0.7499(4) 0.3807(6) 0.0400(6) Uiso 0.5 1 d G . P B 2
H28A H 0.052655 0.726725 0.382655 0.048 Uiso 0.5 1 calc R U P B 2
N3A N 0.4590(12) 0.7554(7) 0.5331(10) 0.0582(15) Uiso 0.5 1 d . . P B 2
N2A N 0.4487(12) 0.8379(7) 0.3931(9) 0.0582(15) Uiso 0.5 1 d . . P B 2
C25A C 0.2533(12) 0.6395(7) 0.5912(11) 0.0400(6) Uiso 0.5 1 d D . 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
S1 N3 1.653(14) . ?
S1 N2 1.552(13) . ?
N1 C1 1.308(6) . ?
N1 C13 1.460(5) . ?
N1 C5 1.512(5) . ?
C1 C2 1.530(6) . ?
C1 Au1 2.020(4) . ?
C13 C14 1.401(6) . ?
C13 C18 1.399(6) . ?
C2 C7 1.561(7) . ?
C2 C3 1.556(6) . ?
C2 C10 1.558(7) . ?
C14 C15 1.394(6) . ?
C14 C22 1.519(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.528(7) . ?
C4 C5 1.537(7) . ?
C18 C17 1.404(6) . ?
C18 C19 1.513(7) . ?
C7 H7 1.0000 . ?
C7 C6 1.548(7) . ?
C7 C9 1.525(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C5 1.517(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.536(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.540(8) . ?
C10 C12 1.536(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C22 H22 1.0000 . ?
C22 C24 1.517(9) . ?
C22 C23 1.533(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.369(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16 0.9500 . ?
N3 C32 1.297(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.524(8) . ?
C19 C20 1.535(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 C27 1.541(13) . ?
C26 C25 1.188(17) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 N2 1.362(13) . ?
Au1 C25 2.025(12) . ?
Au1 C25A 2.121(12) . ?
C26A C27A 1.605(13) . ?
C26A C25A 1.048(16) . ?
S1A N3A 1.642(14) . ?
S1A N2A 1.648(13) . ?
C27A C32A 1.3900 . ?
C27A C28A 1.3900 . ?
C32A C31A 1.3900 . ?
C32A N3A 1.498(14) . ?
C31A C30A 1.3900 . ?
C31A N2A 1.267(13) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 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
N2 S1 N3 101.1(7) . . ?
C1 N1 C13 120.3(4) . . ?
C1 N1 C5 118.3(3) . . ?
C13 N1 C5 121.4(3) . . ?
N1 C1 C2 112.4(4) . . ?
N1 C1 Au1 121.4(3) . . ?
C2 C1 Au1 126.2(3) . . ?
C14 C13 N1 118.4(4) . . ?
C18 C13 N1 119.5(4) . . ?
C18 C13 C14 122.1(4) . . ?
C1 C2 C7 106.7(4) . . ?
C1 C2 C3 106.5(3) . . ?
C1 C2 C10 111.7(4) . . ?
C3 C2 C7 107.8(4) . . ?
C3 C2 C10 111.5(4) . . ?
C10 C2 C7 112.5(4) . . ?
C13 C14 C22 123.4(4) . . ?
C15 C14 C13 118.1(5) . . ?
C15 C14 C22 118.5(4) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C3 C4 C5 109.7(4) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C13 C18 C17 117.3(4) . . ?
C13 C18 C19 124.4(4) . . ?
C17 C18 C19 118.3(4) . . ?
C2 C7 H7 107.6 . . ?
C6 C7 C2 109.1(4) . . ?
C6 C7 H7 107.6 . . ?
C9 C7 C2 113.6(4) . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C6 111.1(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 C2 111.1(4) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 C7 111.0(4) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N1 C5 C4 107.7(4) . . ?
N1 C5 C8 112.6(4) . . ?
N1 C5 C6 105.2(3) . . ?
C8 C5 C4 111.9(4) . . ?
C8 C5 C6 112.0(4) . . ?
C6 C5 C4 107.2(4) . . ?
C2 C10 H10 107.3 . . ?
C11 C10 C2 113.4(4) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 C2 112.3(4) . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 108.9(4) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C22 H22 107.7 . . ?
C14 C22 C23 112.0(5) . . ?
C24 C22 C14 109.9(5) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 111.7(5) . . ?
C23 C22 H22 107.7 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C32 N3 S1 105.4(9) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C19 H19 107.9 . . ?
C18 C19 C21 112.2(5) . . ?
C18 C19 C20 111.1(4) . . ?
C21 C19 H19 107.9 . . ?
C21 C19 C20 109.7(4) . . ?
C20 C19 H19 107.9 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 C27 174.3(13) . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C26 121.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
N2 C31 C30 125.0(7) . . ?
N2 C31 C32 114.9(7) . . ?
N3 C32 C27 126.5(8) . . ?
N3 C32 C31 113.3(8) . . ?
C31 C32 C27 120.0 . . ?
C31 N2 S1 104.7(8) . . ?
C1 Au1 C25 176.8(4) . . ?
C1 Au1 C25A 174.6(4) . . ?
C25A C26A C27A 178.2(14) . . ?
C26 C25 Au1 164.5(12) . . ?
N3A S1A N2A 99.1(7) . . ?
C32A C27A C26A 118.0(6) . . ?
C32A C27A C28A 120.0 . . ?
C28A C27A C26A 121.6(6) . . ?
C27A C32A C31A 120.0 . . ?
C27A C32A N3A 117.5(7) . . ?
C31A C32A N3A 122.4(7) . . ?
C30A C31A C32A 120.0 . . ?
N2A C31A C32A 104.2(7) . . ?
N2A C31A C30A 135.8(7) . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C32A N3A S1A 97.3(8) . . ?
C31A N2A S1A 117.0(9) . . ?
C26A C25A Au1 166.7(16) . . ?

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
S1 N3 C32 C27 179.9(5) . . . . ?
S1 N3 C32 C31 6.0(10) . . . . ?
N1 C1 C2 C7 -60.0(5) . . . . ?
N1 C1 C2 C3 54.9(5) . . . . ?
N1 C1 C2 C10 176.8(4) . . . . ?
N1 C13 C14 C15 -178.9(4) . . . . ?
N1 C13 C14 C22 -1.7(7) . . . . ?
N1 C13 C18 C17 178.8(4) . . . . ?
N1 C13 C18 C19 1.3(7) . . . . ?
C1 N1 C13 C14 91.8(5) . . . . ?
C1 N1 C13 C18 -87.1(5) . . . . ?
C1 N1 C5 C4 -58.3(5) . . . . ?
C1 N1 C5 C8 178.0(4) . . . . ?
C1 N1 C5 C6 55.8(5) . . . . ?
C1 C2 C7 C6 53.7(5) . . . . ?
C1 C2 C7 C9 -70.8(5) . . . . ?
C1 C2 C3 C4 -58.6(5) . . . . ?
C1 C2 C10 C11 -68.4(5) . . . . ?
C1 C2 C10 C12 167.6(4) . . . . ?
C13 N1 C1 C2 -177.9(4) . . . . ?
C13 N1 C1 Au1 4.4(6) . . . . ?
C13 N1 C5 C4 122.9(4) . . . . ?
C13 N1 C5 C8 -0.9(6) . . . . ?
C13 N1 C5 C6 -123.1(4) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C13 C14 C22 C24 -112.2(6) . . . . ?
C13 C14 C22 C23 123.0(5) . . . . ?
C13 C18 C17 C16 0.0(7) . . . . ?
C13 C18 C19 C21 -115.7(5) . . . . ?
C13 C18 C19 C20 121.2(5) . . . . ?
C2 C7 C6 C5 3.2(5) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C13 C18 C19 -177.6(5) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C18 C13 C14 C15 0.0(7) . . . . ?
C18 C13 C14 C22 177.2(5) . . . . ?
C18 C17 C16 C15 0.3(8) . . . . ?
C7 C2 C3 C4 55.6(5) . . . . ?
C7 C2 C10 C11 171.7(4) . . . . ?
C7 C2 C10 C12 47.7(6) . . . . ?
C7 C6 C5 N1 -55.7(5) . . . . ?
C7 C6 C5 C4 58.7(5) . . . . ?
C7 C6 C5 C8 -178.2(4) . . . . ?
C3 C2 C7 C6 -60.3(5) . . . . ?
C3 C2 C7 C9 175.1(4) . . . . ?
C3 C2 C10 C11 50.5(5) . . . . ?
C3 C2 C10 C12 -73.4(5) . . . . ?
C3 C4 C5 N1 48.6(5) . . . . ?
C3 C4 C5 C8 172.8(4) . . . . ?
C3 C4 C5 C6 -64.1(5) . . . . ?
C5 N1 C1 C2 3.2(5) . . . . ?
C5 N1 C1 Au1 -174.5(3) . . . . ?
C5 N1 C13 C14 -89.4(5) . . . . ?
C5 N1 C13 C18 91.7(5) . . . . ?
C5 C4 C3 C2 6.2(5) . . . . ?
C10 C2 C7 C6 176.4(4) . . . . ?
C10 C2 C7 C9 51.9(5) . . . . ?
C10 C2 C3 C4 179.4(4) . . . . ?
C9 C7 C6 C5 129.3(4) . . . . ?
C15 C14 C22 C24 65.0(7) . . . . ?
C15 C14 C22 C23 -59.8(7) . . . . ?
C22 C14 C15 C16 -177.1(5) . . . . ?
C17 C18 C19 C21 66.9(6) . . . . ?
C17 C18 C19 C20 -56.3(6) . . . . ?
N3 S1 N2 C31 6.3(10) . . . . ?
C19 C18 C17 C16 177.6(5) . . . . ?
C26 C27 C28 C29 175.5(8) . . . . ?
C26 C27 C32 N3 11.0(12) . . . . ?
C26 C27 C32 C31 -175.4(9) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 N3 -173.6(11) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 N2 175.8(10) . . . . ?
C30 C31 C32 N3 174.4(9) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 N2 S1 -179.6(5) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 N2 S1 -3.6(10) . . . . ?
N2 S1 N3 C32 -7.5(11) . . . . ?
N2 C31 C32 N3 -1.9(10) . . . . ?
N2 C31 C32 C27 -176.2(9) . . . . ?
Au1 C1 C2 C7 117.6(4) . . . . ?
Au1 C1 C2 C3 -127.5(4) . . . . ?
Au1 C1 C2 C10 -5.6(5) . . . . ?
C26A C27A C32A C31A 172.5(8) . . . . ?
C26A C27A C32A N3A -5.9(10) . . . . ?
C26A C27A C28A C29A -172.3(8) . . . . ?
C27A C32A C31A C30A 0.0 . . . . ?
C27A C32A C31A N2A -178.5(9) . . . . ?
C27A C32A N3A S1A 179.7(5) . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C32A C31A N2A S1A -1.2(11) . . . . ?
C31A C32A N3A S1A 1.3(10) . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C31A N2A S1A -179.3(6) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C28A C27A C32A N3A -178.4(9) . . . . ?
N3A S1A N2A C31A 1.9(12) . . . . ?
N3A C32A C31A C30A 178.4(9) . . . . ?
N3A C32A C31A N2A -0.2(10) . . . . ?
N2A S1A N3A C32A -1.5(9) . . . . ?
N2A C31A C30A C29A 178.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.878
_exptl_crystal_preparation       Luminescent
