# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_J556
_database_code_depnum_ccdc_archive 'CCDC 1996351'
loop_
_audit_author_name
_audit_author_address
'Geok Kheng Tan'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C23 H33 Au N P S2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.50 H34 Au Cl N P S2'
_chemical_formula_weight         658.02

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.3443(12)
_cell_length_b                   11.0755(4)
_cell_length_c                   30.2179(11)
_cell_angle_alpha                90
_cell_angle_beta                 118.9150(10)
_cell_angle_gamma                90
_cell_volume                     10354.3(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      29.59

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             5200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    6.021
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50858
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12783
_reflns_number_gt                11803
_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_bruker_data_scaling   'SADABS V2018/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0110P)²+33.3237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12783
_refine_ls_number_parameters     576
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0463
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.004
_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 0.43678(2) 0.33026(2) 0.39382(2) 0.01544(3) Uani 1 1 d . . . . .
Au2 Au 0.33494(2) 1.12209(2) 0.58244(2) 0.01543(3) Uani 1 1 d . . . . .
S1 S 0.37401(2) 0.41403(6) 0.38702(3) 0.02351(15) Uani 1 1 d . . . . .
S2 S 0.41370(3) 0.60494(6) 0.35121(3) 0.02316(15) Uani 1 1 d . . . . .
S3 S 0.31061(2) 1.04668(6) 0.50095(3) 0.01968(14) Uani 1 1 d . . . . .
S4 S 0.33696(3) 0.83633(7) 0.57217(3) 0.03100(18) Uani 1 1 d . . . . .
P1 P 0.50147(2) 0.25843(6) 0.40657(3) 0.01309(13) Uani 1 1 d . . . . .
P2 P 0.35606(2) 1.19490(6) 0.66133(3) 0.01575(13) Uani 1 1 d . . . . .
N1 N 0.35083(8) 0.6430(2) 0.37384(9) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.28793(8) 0.8198(2) 0.47302(9) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.39657(9) 0.0558(2) 0.34787(11) 0.0198(6) Uani 1 1 d . . . . .
H1 H 0.401554 0.043506 0.320001 0.024 Uiso 1 1 calc R U . . .
C2 C 0.35496(10) 0.0789(3) 0.33926(12) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.331732 0.083746 0.305634 0.030 Uiso 1 1 calc R U . . .
C3 C 0.34729(9) 0.0948(3) 0.37990(13) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.318794 0.110159 0.374044 0.031 Uiso 1 1 calc R U . . .
C4 C 0.38113(10) 0.0884(3) 0.42879(12) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.375859 0.098838 0.456546 0.029 Uiso 1 1 calc R U . . .
C5 C 0.42298(9) 0.0666(2) 0.43738(11) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.446202 0.062481 0.471030 0.023 Uiso 1 1 calc R U . . .
C6 C 0.43095(8) 0.0506(2) 0.39668(10) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.47549(8) 0.0144(2) 0.40690(10) 0.0138(5) Uani 1 1 d . . . . .
C8 C 0.48280(9) -0.1101(2) 0.40868(10) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.459666 -0.164180 0.401509 0.022 Uiso 1 1 calc R U . . .
C9 C 0.52308(10) -0.1562(3) 0.42067(12) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.527392 -0.241049 0.421545 0.027 Uiso 1 1 calc R U . . .
C10 C 0.55710(9) -0.0778(3) 0.43141(11) 0.0201(6) Uani 1 1 d . . . . .
H10 H 0.585081 -0.108694 0.440933 0.024 Uiso 1 1 calc R U . . .
C11 C 0.55000(9) 0.0455(3) 0.42816(10) 0.0183(5) Uani 1 1 d . . . . .
H11 H 0.573272 0.098422 0.434689 0.022 Uiso 1 1 calc R U . . .
C12 C 0.50930(8) 0.0947(2) 0.41545(10) 0.0140(5) Uani 1 1 d . . . . .
C13 C 0.54378(9) 0.3339(3) 0.46575(10) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.53205(10) 0.4683(3) 0.46399(12) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.535162 0.508610 0.437065 0.035 Uiso 1 1 calc R U . . .
H14B H 0.551417 0.506123 0.496527 0.035 Uiso 1 1 calc R U . . .
H14C H 0.502095 0.475598 0.457251 0.035 Uiso 1 1 calc R U . . .
C15 C 0.59070(10) 0.3265(3) 0.47622(13) 0.0296(7) Uani 1 1 d . . . . .
H15A H 0.599947 0.241906 0.480801 0.044 Uiso 1 1 calc R U . . .
H15B H 0.609365 0.372125 0.506954 0.044 Uiso 1 1 calc R U . . .
H15C H 0.592799 0.360837 0.447586 0.044 Uiso 1 1 calc R U . . .
C16 C 0.53965(11) 0.2730(3) 0.50882(11) 0.0296(7) Uani 1 1 d . . . . .
H16A H 0.509489 0.276487 0.501596 0.044 Uiso 1 1 calc R U . . .
H16B H 0.558023 0.315175 0.540638 0.044 Uiso 1 1 calc R U . . .
H16C H 0.548793 0.188529 0.511738 0.044 Uiso 1 1 calc R U . . .
C17 C 0.50647(9) 0.2890(3) 0.34830(10) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.50551(11) 0.4254(3) 0.33967(12) 0.0265(7) Uani 1 1 d . . . . .
H18A H 0.500775 0.441043 0.305444 0.040 Uiso 1 1 calc R U . . .
H18B H 0.533124 0.460793 0.364425 0.040 Uiso 1 1 calc R U . . .
H18C H 0.482005 0.461548 0.343603 0.040 Uiso 1 1 calc R U . . .
C19 C 0.46621(10) 0.2307(3) 0.30506(11) 0.0247(6) Uani 1 1 d . . . . .
H19A H 0.465644 0.246996 0.272871 0.037 Uiso 1 1 calc R U . . .
H19B H 0.440233 0.264539 0.304179 0.037 Uiso 1 1 calc R U . . .
H19C H 0.467025 0.143305 0.310508 0.037 Uiso 1 1 calc R U . . .
C20 C 0.54599(10) 0.2338(3) 0.34797(12) 0.0278(7) Uani 1 1 d . . . . .
H20A H 0.546057 0.256279 0.316643 0.042 Uiso 1 1 calc R U . . .
H20B H 0.544881 0.145668 0.350032 0.042 Uiso 1 1 calc R U . . .
H20C H 0.572359 0.264028 0.377031 0.042 Uiso 1 1 calc R U . . .
C21 C 0.37795(9) 0.5637(2) 0.37031(10) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.35047(10) 0.7714(3) 0.36246(12) 0.0258(6) Uani 1 1 d . . . . .
H22A H 0.371850 0.787135 0.351326 0.039 Uiso 1 1 calc R U . . .
H22B H 0.357653 0.818943 0.392870 0.039 Uiso 1 1 calc R U . . .
H22C H 0.321677 0.794223 0.335566 0.039 Uiso 1 1 calc R U . . .
C23 C 0.31859(11) 0.6083(3) 0.38797(15) 0.0374(9) Uani 1 1 d . . . . .
H23A H 0.292045 0.583803 0.357726 0.056 Uiso 1 1 calc R U . . .
H23B H 0.312410 0.677022 0.403922 0.056 Uiso 1 1 calc R U . . .
H23C H 0.329517 0.540743 0.411838 0.056 Uiso 1 1 calc R U . . .
C24 C 0.38063(9) 1.3692(2) 0.56283(11) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.410222 1.369123 0.587951 0.024 Uiso 1 1 calc R U . . .
C25 C 0.36943(10) 1.3441(3) 0.51290(12) 0.0230(6) Uani 1 1 d . . . . .
H25 H 0.391323 1.328137 0.504032 0.028 Uiso 1 1 calc R U . . .
C26 C 0.32643(10) 1.3425(2) 0.47617(11) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.318762 1.325024 0.442070 0.026 Uiso 1 1 calc R U . . .
C27 C 0.29449(10) 1.3664(3) 0.48910(11) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.264910 1.364223 0.463967 0.029 Uiso 1 1 calc R U . . .
C28 C 0.30584(10) 1.3935(3) 0.53891(11) 0.0229(6) Uani 1 1 d . . . . .
H28 H 0.283899 1.411713 0.547464 0.027 Uiso 1 1 calc R U . . .
C29 C 0.34915(9) 1.3944(2) 0.57656(10) 0.0171(5) Uani 1 1 d . . . . .
C30 C 0.36116(9) 1.4335(2) 0.62906(11) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.36702(11) 1.5579(3) 0.63786(12) 0.0271(7) Uani 1 1 d . . . . .
H31 H 0.362770 1.610019 0.610883 0.033 Uiso 1 1 calc R U . . .
C32 C 0.37883(12) 1.6067(3) 0.68486(13) 0.0316(7) Uani 1 1 d . . . . .
H32 H 0.382217 1.691584 0.689713 0.038 Uiso 1 1 calc R U . . .
C33 C 0.38575(11) 1.5323(3) 0.72487(12) 0.0284(7) Uani 1 1 d . . . . .
H33 H 0.394677 1.565203 0.757478 0.034 Uiso 1 1 calc R U . . .
C34 C 0.37946(10) 1.4090(3) 0.71666(11) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.383813 1.358090 0.744041 0.028 Uiso 1 1 calc R U . . .
C35 C 0.36688(9) 1.3570(2) 0.66928(11) 0.0181(5) Uani 1 1 d . . . . .
C36 C 0.40773(11) 1.1175(3) 0.70669(12) 0.0296(7) Uani 1 1 d . . . . .
C37 C 0.43783(12) 1.1364(5) 0.68402(14) 0.0521(12) Uani 1 1 d . . . . .
H37A H 0.424228 1.103664 0.649609 0.078 Uiso 1 1 calc R U . . .
H37B H 0.465276 1.094706 0.704881 0.078 Uiso 1 1 calc R U . . .
H37C H 0.443229 1.222909 0.683072 0.078 Uiso 1 1 calc R U . . .
C38 C 0.39784(15) 0.9817(3) 0.70587(13) 0.0493(11) Uani 1 1 d . . . . .
H38A H 0.381579 0.953975 0.670769 0.074 Uiso 1 1 calc R U . . .
H38B H 0.380645 0.968286 0.722932 0.074 Uiso 1 1 calc R U . . .
H38C H 0.425011 0.936640 0.723386 0.074 Uiso 1 1 calc R U . . .
C39 C 0.43081(11) 1.1630(3) 0.76140(12) 0.0306(7) Uani 1 1 d . . . . .
H39A H 0.441233 1.245421 0.762316 0.046 Uiso 1 1 calc R U . . .
H39B H 0.455359 1.110087 0.781930 0.046 Uiso 1 1 calc R U . . .
H39C H 0.410598 1.162483 0.774939 0.046 Uiso 1 1 calc R U . . .
C40 C 0.31089(10) 1.1702(3) 0.67644(11) 0.0227(6) Uani 1 1 d . . . . .
C41 C 0.27680(10) 1.2674(3) 0.64675(13) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.270387 1.266666 0.611364 0.047 Uiso 1 1 calc R U . . .
H41B H 0.287980 1.346879 0.661512 0.047 Uiso 1 1 calc R U . . .
H41C H 0.250331 1.250388 0.648472 0.047 Uiso 1 1 calc R U . . .
C42 C 0.29014(13) 1.0457(3) 0.65557(14) 0.0375(8) Uani 1 1 d . . . . .
H42A H 0.281911 1.040434 0.619654 0.056 Uiso 1 1 calc R U . . .
H42B H 0.264390 1.036015 0.659549 0.056 Uiso 1 1 calc R U . . .
H42C H 0.310969 0.981772 0.674263 0.056 Uiso 1 1 calc R U . . .
C43 C 0.32310(11) 1.1774(3) 0.73253(12) 0.0330(8) Uani 1 1 d . . . . .
H43A H 0.335064 1.257424 0.745776 0.050 Uiso 1 1 calc R U . . .
H43B H 0.344725 1.115476 0.751536 0.050 Uiso 1 1 calc R U . . .
H43C H 0.297286 1.164000 0.736081 0.050 Uiso 1 1 calc R U . . .
C44 C 0.31016(9) 0.8920(2) 0.51291(11) 0.0183(5) Uani 1 1 d . . . . .
C45 C 0.28674(11) 0.6883(3) 0.47991(13) 0.0280(7) Uani 1 1 d . . . . .
H45A H 0.266184 0.651080 0.447725 0.042 Uiso 1 1 calc R U . . .
H45B H 0.277660 0.672137 0.505275 0.042 Uiso 1 1 calc R U . . .
H45C H 0.315588 0.654291 0.491313 0.042 Uiso 1 1 calc R U . . .
C46 C 0.26311(12) 0.8653(3) 0.42141(12) 0.0325(7) Uani 1 1 d . . . . .
H46A H 0.282414 0.877237 0.406989 0.049 Uiso 1 1 calc R U . . .
H46B H 0.249645 0.942395 0.421756 0.049 Uiso 1 1 calc R U . . .
H46C H 0.240604 0.806816 0.400840 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.20701(18) 0.7602(4) 0.28462(14) 0.0590(8) Uani 0.430(7) 1 d D U P A 1
Cl2S Cl 0.23776(18) 0.9901(5) 0.2632(2) 0.0615(9) Uani 0.430(7) 1 d D U P A 1
C1S C 0.1977(4) 0.9052(10) 0.2570(5) 0.0593(11) Uani 0.430(7) 1 d D U P A 1
H1SA H 0.178135 0.894838 0.220290 0.071 Uiso 0.430(7) 1 calc R U P A 1
H1SB H 0.181496 0.951796 0.270342 0.071 Uiso 0.430(7) 1 calc R U P A 1
Cl1A Cl 0.22407(14) 0.7706(3) 0.27934(14) 0.0746(9) Uani 0.570(7) 1 d D U P A 2
Cl2A Cl 0.23048(13) 1.0146(4) 0.24802(15) 0.0560(7) Uani 0.570(7) 1 d D U P A 2
C1A C 0.1966(3) 0.8845(8) 0.2394(3) 0.0616(10) Uani 0.570(7) 1 d D U P A 2
H1AA H 0.172260 0.908752 0.244816 0.074 Uiso 0.570(7) 1 calc R U P A 2
H1AB H 0.184461 0.855471 0.204096 0.074 Uiso 0.570(7) 1 calc R U P A 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
Au1 P1 2.2710(7) . ?
Au1 S1 2.3202(7) . ?
Au2 P2 2.2737(7) . ?
Au2 S3 2.3353(7) . ?
S1 C21 1.758(3) . ?
S2 C21 1.686(3) . ?
S3 C44 1.753(3) . ?
S4 C44 1.686(3) . ?
P1 C12 1.835(3) . ?
P1 C13 1.883(3) . ?
P1 C17 1.884(3) . ?
P2 C35 1.827(3) . ?
P2 C36 1.878(3) . ?
P2 C40 1.880(3) . ?
N1 C21 1.342(3) . ?
N1 C23 1.449(4) . ?
N1 C22 1.461(4) . ?
N2 C44 1.339(4) . ?
N2 C46 1.461(4) . ?
N2 C45 1.475(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.505(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(4) . ?
C11 H11 0.9500 . ?
C13 C15 1.533(4) . ?
C13 C16 1.534(4) . ?
C13 C14 1.539(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.529(4) . ?
C17 C18 1.530(4) . ?
C17 C19 1.533(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(4) . ?
C24 C29 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.494(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.413(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(4) . ?
C34 H34 0.9500 . ?
C36 C39 1.532(4) . ?
C36 C37 1.533(5) . ?
C36 C38 1.542(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.536(4) . ?
C40 C41 1.539(4) . ?
C40 C42 1.546(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1S C1S 1.766(10) . ?
Cl2S C1S 1.633(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1A C1A 1.690(8) . ?
Cl2A C1A 1.808(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?

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 174.99(3) . . ?
P2 Au2 S3 177.85(3) . . ?
C21 S1 Au1 101.38(9) . . ?
C44 S3 Au2 99.65(10) . . ?
C12 P1 C13 107.78(12) . . ?
C12 P1 C17 103.83(12) . . ?
C13 P1 C17 114.68(12) . . ?
C12 P1 Au1 116.06(8) . . ?
C13 P1 Au1 106.13(9) . . ?
C17 P1 Au1 108.67(9) . . ?
C35 P2 C36 106.53(15) . . ?
C35 P2 C40 105.03(13) . . ?
C36 P2 C40 113.36(15) . . ?
C35 P2 Au2 115.34(9) . . ?
C36 P2 Au2 108.29(10) . . ?
C40 P2 Au2 108.42(10) . . ?
C21 N1 C23 122.9(2) . . ?
C21 N1 C22 122.9(2) . . ?
C23 N1 C22 114.1(2) . . ?
C44 N2 C46 122.9(2) . . ?
C44 N2 C45 120.4(3) . . ?
C46 N2 C45 116.6(2) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 121.4(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 115.2(2) . . ?
C12 C7 C6 125.5(2) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.1(2) . . ?
C11 C12 P1 119.0(2) . . ?
C7 C12 P1 122.82(19) . . ?
C15 C13 C16 109.8(3) . . ?
C15 C13 C14 107.8(2) . . ?
C16 C13 C14 108.6(2) . . ?
C15 C13 P1 117.1(2) . . ?
C16 C13 P1 104.66(19) . . ?
C14 C13 P1 108.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.8(2) . . ?
C20 C17 C19 107.5(2) . . ?
C18 C17 C19 109.6(2) . . ?
C20 C17 P1 115.6(2) . . ?
C18 C17 P1 109.43(19) . . ?
C19 C17 P1 104.65(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 S2 122.1(2) . . ?
N1 C21 S1 115.8(2) . . ?
S2 C21 S1 122.03(16) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C29 C24 H24 119.5 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 118.4(3) . . ?
C24 C29 C30 121.1(2) . . ?
C28 C29 C30 120.2(2) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C29 115.3(2) . . ?
C35 C30 C29 126.1(2) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 118.4(3) . . ?
C34 C35 P2 118.7(2) . . ?
C30 C35 P2 122.8(2) . . ?
C39 C36 C37 108.4(3) . . ?
C39 C36 C38 109.6(3) . . ?
C37 C36 C38 109.1(3) . . ?
C39 C36 P2 117.4(2) . . ?
C37 C36 P2 104.6(2) . . ?
C38 C36 P2 107.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C41 109.2(3) . . ?
C43 C40 C42 108.8(3) . . ?
C41 C40 C42 107.6(3) . . ?
C43 C40 P2 116.2(2) . . ?
C41 C40 P2 105.9(2) . . ?
C42 C40 P2 108.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 S4 121.4(2) . . ?
N2 C44 S3 117.2(2) . . ?
S4 C44 S3 121.31(17) . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2S C1S Cl1S 121.1(7) . . ?
Cl2S C1S H1SA 107.1 . . ?
Cl1S C1S H1SA 107.1 . . ?
Cl2S C1S H1SB 107.1 . . ?
Cl1S C1S H1SB 107.1 . . ?
H1SA C1S H1SB 106.8 . . ?
Cl1A C1A Cl2A 112.4(5) . . ?
Cl1A C1A H1AA 109.1 . . ?
Cl2A C1A H1AA 109.1 . . ?
Cl1A C1A H1AB 109.1 . . ?
Cl2A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.9 . . ?

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
C6 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C6 C7 174.3(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -173.7(2) . . . . ?
C1 C6 C7 C8 -83.4(3) . . . . ?
C5 C6 C7 C8 89.6(3) . . . . ?
C1 C6 C7 C12 97.9(3) . . . . ?
C5 C6 C7 C12 -89.1(3) . . . . ?
C12 C7 C8 C9 2.6(4) . . . . ?
C6 C7 C8 C9 -176.2(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -2.4(4) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C11 C12 C7 1.2(4) . . . . ?
C10 C11 C12 P1 -174.7(2) . . . . ?
C8 C7 C12 C11 -3.3(4) . . . . ?
C6 C7 C12 C11 175.4(2) . . . . ?
C8 C7 C12 P1 172.5(2) . . . . ?
C6 C7 C12 P1 -8.8(4) . . . . ?
C13 P1 C12 C11 -55.4(2) . . . . ?
C17 P1 C12 C11 66.6(2) . . . . ?
Au1 P1 C12 C11 -174.18(18) . . . . ?
C13 P1 C12 C7 128.9(2) . . . . ?
C17 P1 C12 C7 -109.1(2) . . . . ?
Au1 P1 C12 C7 10.1(2) . . . . ?
C12 P1 C13 C15 69.8(2) . . . . ?
C17 P1 C13 C15 -45.3(3) . . . . ?
Au1 P1 C13 C15 -165.3(2) . . . . ?
C12 P1 C13 C16 -52.1(2) . . . . ?
C17 P1 C13 C16 -167.14(19) . . . . ?
Au1 P1 C13 C16 72.9(2) . . . . ?
C12 P1 C13 C14 -167.98(18) . . . . ?
C17 P1 C13 C14 77.0(2) . . . . ?
Au1 P1 C13 C14 -43.02(19) . . . . ?
C12 P1 C17 C20 -49.2(2) . . . . ?
C13 P1 C17 C20 68.1(2) . . . . ?
Au1 P1 C17 C20 -173.34(19) . . . . ?
C12 P1 C17 C18 -173.8(2) . . . . ?
C13 P1 C17 C18 -56.5(2) . . . . ?
Au1 P1 C17 C18 62.1(2) . . . . ?
C12 P1 C17 C19 68.8(2) . . . . ?
C13 P1 C17 C19 -173.89(18) . . . . ?
Au1 P1 C17 C19 -55.3(2) . . . . ?
C23 N1 C21 S2 177.1(3) . . . . ?
C22 N1 C21 S2 -1.2(4) . . . . ?
C23 N1 C21 S1 -3.0(4) . . . . ?
C22 N1 C21 S1 178.6(2) . . . . ?
Au1 S1 C21 N1 -166.5(2) . . . . ?
Au1 S1 C21 S2 13.37(19) . . . . ?
C29 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
C25 C24 C29 C30 -173.8(3) . . . . ?
C27 C28 C29 C24 0.9(4) . . . . ?
C27 C28 C29 C30 175.0(3) . . . . ?
C24 C29 C30 C31 87.6(3) . . . . ?
C28 C29 C30 C31 -86.3(3) . . . . ?
C24 C29 C30 C35 -92.4(3) . . . . ?
C28 C29 C30 C35 93.7(3) . . . . ?
C35 C30 C31 C32 1.0(5) . . . . ?
C29 C30 C31 C32 -179.0(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 P2 -176.1(2) . . . . ?
C31 C30 C35 C34 -1.9(4) . . . . ?
C29 C30 C35 C34 178.1(3) . . . . ?
C31 C30 C35 P2 175.1(2) . . . . ?
C29 C30 C35 P2 -4.9(4) . . . . ?
C36 P2 C35 C34 -60.7(3) . . . . ?
C40 P2 C35 C34 59.8(3) . . . . ?
Au2 P2 C35 C34 179.1(2) . . . . ?
C36 P2 C35 C30 122.3(2) . . . . ?
C40 P2 C35 C30 -117.1(2) . . . . ?
Au2 P2 C35 C30 2.2(3) . . . . ?
C35 P2 C36 C39 48.5(3) . . . . ?
C40 P2 C36 C39 -66.5(3) . . . . ?
Au2 P2 C36 C39 173.1(2) . . . . ?
C35 P2 C36 C37 -71.6(3) . . . . ?
C40 P2 C36 C37 173.4(2) . . . . ?
Au2 P2 C36 C37 53.1(3) . . . . ?
C35 P2 C36 C38 172.6(2) . . . . ?
C40 P2 C36 C38 57.6(3) . . . . ?
Au2 P2 C36 C38 -62.8(2) . . . . ?
C35 P2 C40 C43 -73.9(3) . . . . ?
C36 P2 C40 C43 42.0(3) . . . . ?
Au2 P2 C40 C43 162.3(2) . . . . ?
C35 P2 C40 C41 47.6(2) . . . . ?
C36 P2 C40 C41 163.5(2) . . . . ?
Au2 P2 C40 C41 -76.2(2) . . . . ?
C35 P2 C40 C42 163.0(2) . . . . ?
C36 P2 C40 C42 -81.1(3) . . . . ?
Au2 P2 C40 C42 39.2(2) . . . . ?
C46 N2 C44 S4 177.8(2) . . . . ?
C45 N2 C44 S4 -0.8(4) . . . . ?
C46 N2 C44 S3 -2.7(4) . . . . ?
C45 N2 C44 S3 178.8(2) . . . . ?
Au2 S3 C44 N2 164.00(19) . . . . ?
Au2 S3 C44 S4 -16.47(18) . . . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.104

# start Validation Reply Form 

_vrf_PLAT910_J556                
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17  
RESPONSE: Reflections blocked by two beamstops of dual sources system
          and outlier rejection cut-off during scaling 
;

# end Validation Reply Form


####################################################################### 
# 
# 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_j593
_database_code_depnum_ccdc_archive 'CCDC 1996352'
loop_
_audit_author_name
_audit_author_address
'Geok Kheng Tan'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C40 H8 Au8 N8 S16), 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C40.50 H81 Au8 Cl N8 S16'
_chemical_formula_weight         2804.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.0916(10)
_cell_length_b                   44.773(2)
_cell_length_c                   24.5430(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28671(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9374
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_F_000             20560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    16.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            185714
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17817
_reflns_number_gt                15194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6527 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17817
_refine_ls_number_parameters     656
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.018
_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 0.46847(2) 0.15915(2) 0.38309(2) 0.00967(10) Uani 1 1 d . . . . .
Au2 Au 0.45062(2) 0.21813(2) 0.41076(2) 0.01023(10) Uani 1 1 d . . . . .
Au3 Au 0.44347(2) 0.28357(2) 0.40895(2) 0.00971(10) Uani 1 1 d . . . . .
Au4 Au 0.46213(2) 0.34212(2) 0.43854(2) 0.00933(10) Uani 1 1 d . . . . .
Au5 Au 0.46904(2) 0.40658(2) 0.45916(2) 0.00853(10) Uani 1 1 d . . . . .
Au6 Au 0.49008(2) 0.46734(2) 0.45735(2) 0.00833(10) Uani 1 1 d . . . . .
Au7 Au 0.47752(2) 0.09442(2) 0.36116(2) 0.00910(10) Uani 1 1 d . . . . .
Au8 Au 0.49559(2) 0.03324(2) 0.36239(2) 0.00845(11) Uani 1 1 d . . . . .
S1 S 0.42148(13) 0.16535(8) 0.30488(17) 0.0209(8) Uani 1 1 d . . . . .
S2 S 0.37079(10) 0.21611(8) 0.37127(16) 0.0173(8) Uani 1 1 d . . . . .
S3 S 0.51732(10) 0.15196(7) 0.46013(15) 0.0132(7) Uani 1 1 d . . . . .
S4 S 0.52829(10) 0.22100(7) 0.45435(15) 0.0162(7) Uani 1 1 d . . . . .
S5 S 0.36514(10) 0.28485(7) 0.45190(16) 0.0163(8) Uani 1 1 d . . . . .
S6 S 0.41784(12) 0.33471(8) 0.51862(17) 0.0186(8) Uani 1 1 d . . . . .
S7 S 0.51874(11) 0.28196(7) 0.36059(15) 0.0134(6) Uani 1 1 d . . . . .
S8 S 0.50895(10) 0.35089(7) 0.36068(15) 0.0123(7) Uani 1 1 d . . . . .
S9 S 0.41906(11) 0.41028(7) 0.38284(15) 0.0168(7) Uani 1 1 d . . . . .
S10 S 0.42197(10) 0.47858(7) 0.40174(15) 0.0119(7) Uani 1 1 d . . . . .
S11 S 0.51640(12) 0.39797(7) 0.53622(16) 0.0170(8) Uani 1 1 d . . . . .
S12 S 0.56024(11) 0.46081(7) 0.51229(15) 0.0144(7) Uani 1 1 d . . . . .
S13 S 0.43055(11) 0.09115(7) 0.44005(15) 0.0160(7) Uani 1 1 d . . . . .
S14 S 0.42731(10) 0.02314(7) 0.41870(15) 0.0126(7) Uani 1 1 d . . . . .
S15 S 0.52198(11) 0.10124(7) 0.28140(15) 0.0154(7) Uani 1 1 d . . . . .
S16 S 0.56701(11) 0.03920(7) 0.30926(16) 0.0152(8) Uani 1 1 d . . . . .
N1 N 0.3382(4) 0.1944(3) 0.2779(6) 0.026(3) Uani 1 1 d . . . . .
N2 N 0.5787(4) 0.1851(2) 0.5200(5) 0.018(2) Uani 1 1 d . . . . .
N3 N 0.3350(4) 0.3052(3) 0.5469(5) 0.020(3) Uani 1 1 d . . . . .
N4 N 0.5660(3) 0.3190(2) 0.2947(4) 0.014(2) Uani 1 1 d . . . . .
N5 N 0.3643(3) 0.4501(2) 0.3304(5) 0.012(2) Uani 1 1 d . . . . .
N6 N 0.6021(4) 0.4207(3) 0.5752(5) 0.018(2) Uani 1 1 d . . . . .
N7 N 0.3706(4) 0.0529(2) 0.4884(5) 0.0145(17) Uani 1 1 d . U . . .
N8 N 0.6066(3) 0.0779(2) 0.2414(5) 0.0145(17) Uani 1 1 d . . . . .
C1 C 0.3749(5) 0.1927(3) 0.3152(7) 0.020(3) Uani 1 1 d . U . . .
C2 C 0.3384(5) 0.1762(4) 0.2266(7) 0.031(3) Uani 1 1 d . U . . .
H2A H 0.348672 0.155452 0.235380 0.037 Uiso 1 1 calc R U . . .
H2B H 0.303338 0.175627 0.211290 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3745(6) 0.1888(4) 0.1850(8) 0.044(5) Uani 1 1 d . U . . .
H3A H 0.372783 0.176813 0.151622 0.066 Uiso 1 1 calc R U . . .
H3B H 0.409581 0.188384 0.199327 0.066 Uiso 1 1 calc R U . . .
H3C H 0.364845 0.209471 0.176742 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2951(5) 0.2154(3) 0.2832(7) 0.031(3) Uani 1 1 d . U . . .
H4A H 0.283376 0.221546 0.246558 0.037 Uiso 1 1 calc R U . . .
H4B H 0.306622 0.233473 0.302943 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2511(5) 0.2010(4) 0.3138(9) 0.047(5) Uani 1 1 d . U . . .
H5A H 0.222752 0.215322 0.316901 0.070 Uiso 1 1 calc R U . . .
H5B H 0.262565 0.195254 0.350367 0.070 Uiso 1 1 calc R U . . .
H5C H 0.239419 0.183281 0.294072 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5433(4) 0.1859(3) 0.4811(5) 0.011(2) Uani 1 1 d . U . . .
C7 C 0.5952(4) 0.1571(3) 0.5457(5) 0.022(3) Uani 1 1 d . U . . .
H7A H 0.631795 0.158700 0.555941 0.027 Uiso 1 1 calc R U . . .
H7B H 0.591894 0.140541 0.519109 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5638(5) 0.1497(3) 0.5963(7) 0.044(4) Uani 1 1 d . U . . .
H8A H 0.579059 0.132517 0.615019 0.066 Uiso 1 1 calc R U . . .
H8B H 0.528580 0.144813 0.585545 0.066 Uiso 1 1 calc R U . . .
H8C H 0.563499 0.166945 0.620809 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6082(5) 0.2118(3) 0.5370(6) 0.025(2) Uani 1 1 d . U . . .
H9A H 0.619497 0.209525 0.575214 0.030 Uiso 1 1 calc R U . . .
H9AB H 0.586037 0.229763 0.534704 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6540(4) 0.2158(3) 0.5007(5) 0.025(2) Uani 1 1 d . U . . .
H10A H 0.674958 0.232345 0.514179 0.037 Uiso 1 1 calc R U . . .
H10B H 0.642555 0.220125 0.463502 0.037 Uiso 1 1 calc R U . . .
H10C H 0.674352 0.197372 0.500732 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3703(4) 0.3082(3) 0.5080(6) 0.014(3) Uani 1 1 d . U . . .
C12 C 0.2902(4) 0.2851(3) 0.5414(6) 0.022(3) Uani 1 1 d . U . . .
H12A H 0.279359 0.278142 0.577910 0.026 Uiso 1 1 calc R U . . .
H12B H 0.299973 0.267339 0.519653 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2464(5) 0.3009(4) 0.5141(8) 0.034(4) Uani 1 1 d . U . . .
H13A H 0.215725 0.288242 0.515652 0.052 Uiso 1 1 calc R U . . .
H13B H 0.255180 0.304866 0.475996 0.052 Uiso 1 1 calc R U . . .
H13C H 0.239644 0.319765 0.532919 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3353(5) 0.3237(3) 0.5981(7) 0.032(4) Uani 1 1 d . U . . .
H14A H 0.300443 0.323873 0.613977 0.039 Uiso 1 1 calc R U . . .
H14B H 0.344567 0.344535 0.588798 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3732(6) 0.3117(4) 0.6403(7) 0.036(4) Uani 1 1 d . U . . .
H15A H 0.371774 0.324048 0.673205 0.053 Uiso 1 1 calc R U . . .
H15B H 0.408004 0.312211 0.625226 0.053 Uiso 1 1 calc R U . . .
H15C H 0.364223 0.291029 0.649564 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5328(4) 0.3176(3) 0.3359(5) 0.011(2) Uani 1 1 d . U . . .
C17 C 0.5916(4) 0.2924(3) 0.2721(5) 0.018(3) Uani 1 1 d . U . . .
H17A H 0.601906 0.296322 0.233965 0.021 Uiso 1 1 calc R U . . .
H17B H 0.567425 0.275323 0.272094 0.021 Uiso 1 1 calc R U . . .
C18 C 0.6380(4) 0.2845(3) 0.3052(5) 0.024(3) Uani 1 1 d . U . . .
H18A H 0.656310 0.268002 0.287759 0.035 Uiso 1 1 calc R U . . .
H18B H 0.627376 0.278573 0.341922 0.035 Uiso 1 1 calc R U . . .
H18C H 0.660655 0.301960 0.307574 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5838(4) 0.3474(3) 0.2706(6) 0.024(2) Uani 1 1 d . U . . .
H19A H 0.619353 0.344760 0.257199 0.029 Uiso 1 1 calc R U . . .
H19B H 0.584401 0.362951 0.299217 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5505(4) 0.3580(3) 0.2240(6) 0.024(2) Uani 1 1 d . U . . .
H20A H 0.565357 0.376073 0.208007 0.036 Uiso 1 1 calc R U . . .
H20B H 0.516000 0.362379 0.237578 0.036 Uiso 1 1 calc R U . . .
H20C H 0.548517 0.342326 0.196123 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3995(4) 0.4464(3) 0.3696(6) 0.012(3) Uani 1 1 d . U . . .
C22 C 0.3413(4) 0.4248(3) 0.3019(6) 0.018(3) Uani 1 1 d . U . . .
H22A H 0.307212 0.430752 0.287887 0.021 Uiso 1 1 calc R U . . .
H22B H 0.336094 0.408237 0.328109 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3730(4) 0.4139(3) 0.2559(6) 0.020(3) Uani 1 1 d . U . . .
H23A H 0.355035 0.397594 0.237211 0.031 Uiso 1 1 calc R U . . .
H23B H 0.405906 0.406565 0.269755 0.031 Uiso 1 1 calc R U . . .
H23C H 0.379035 0.430260 0.230168 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3454(4) 0.4795(3) 0.3128(7) 0.017(3) Uani 1 1 d . U . . .
H24A H 0.337783 0.478725 0.273282 0.021 Uiso 1 1 calc R U . . .
H24B H 0.372799 0.494496 0.318382 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2982(5) 0.4893(4) 0.3428(8) 0.043(4) Uani 1 1 d . U . . .
H25A H 0.287531 0.509005 0.329666 0.064 Uiso 1 1 calc R U . . .
H25B H 0.305586 0.490401 0.381929 0.064 Uiso 1 1 calc R U . . .
H25C H 0.270547 0.474866 0.336529 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5624(4) 0.4259(3) 0.5432(6) 0.016(3) Uani 1 1 d . U . . .
C27 C 0.6089(4) 0.3926(3) 0.6046(6) 0.019(3) Uani 1 1 d . U . . .
H27A H 0.646005 0.388769 0.609523 0.023 Uiso 1 1 calc R U . . .
H27B H 0.594639 0.376053 0.582511 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5829(5) 0.3926(3) 0.6604(7) 0.025(3) Uani 1 1 d . U . . .
H28A H 0.588671 0.373407 0.678452 0.037 Uiso 1 1 calc R U . . .
H28B H 0.545985 0.395882 0.655837 0.037 Uiso 1 1 calc R U . . .
H28C H 0.597297 0.408714 0.682820 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6410(5) 0.4436(3) 0.5882(7) 0.024(3) Uani 1 1 d . U . . .
H29A H 0.656160 0.439400 0.624326 0.029 Uiso 1 1 calc R U . . .
H29B H 0.624368 0.463506 0.589862 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6834(5) 0.4440(4) 0.5448(7) 0.035(4) Uani 1 1 d . U . . .
H30A H 0.709434 0.458849 0.554759 0.053 Uiso 1 1 calc R U . . .
H30B H 0.668633 0.449236 0.509341 0.053 Uiso 1 1 calc R U . . .
H30C H 0.699344 0.424231 0.542581 0.053 Uiso 1 1 calc R U . . .
C31 C 0.4075(4) 0.0554(3) 0.4508(5) 0.010(3) Uani 1 1 d . U . . .
C32 C 0.3487(4) 0.0792(3) 0.5179(6) 0.019(3) Uani 1 1 d . U . . .
H32A H 0.313569 0.074285 0.530245 0.023 Uiso 1 1 calc R U . . .
H32B H 0.346110 0.096258 0.492234 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3803(5) 0.0886(3) 0.5665(6) 0.021(3) Uani 1 1 d . U . . .
H33A H 0.362934 0.104830 0.585751 0.031 Uiso 1 1 calc R U . . .
H33B H 0.414066 0.095426 0.554087 0.031 Uiso 1 1 calc R U . . .
H33C H 0.384595 0.071518 0.591072 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3495(5) 0.0239(3) 0.5057(7) 0.023(3) Uani 1 1 d . U . . .
H34A H 0.340906 0.024758 0.544924 0.028 Uiso 1 1 calc R U . . .
H34B H 0.375852 0.008212 0.500592 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3020(5) 0.0157(3) 0.4735(8) 0.035(4) Uani 1 1 d . U . . .
H35A H 0.282889 0.000138 0.492993 0.053 Uiso 1 1 calc R U . . .
H35B H 0.311990 0.008203 0.437512 0.053 Uiso 1 1 calc R U . . .
H35C H 0.280234 0.033377 0.469182 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5673(4) 0.0732(3) 0.2767(6) 0.010(3) Uani 1 1 d . U . . .
C37 C 0.6136(5) 0.1065(3) 0.2114(7) 0.022(3) Uani 1 1 d . U . . .
H37A H 0.650696 0.110522 0.206793 0.026 Uiso 1 1 calc R U . . .
H37B H 0.598643 0.123070 0.232838 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5885(5) 0.1050(3) 0.1569(7) 0.031(4) Uani 1 1 d . U . . .
H38A H 0.594990 0.123625 0.136970 0.046 Uiso 1 1 calc R U . . .
H38B H 0.551435 0.102379 0.161578 0.046 Uiso 1 1 calc R U . . .
H38C H 0.602403 0.088146 0.136249 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6463(5) 0.0550(3) 0.2306(7) 0.025(3) Uani 1 1 d . U . . .
H39A H 0.660434 0.058357 0.193719 0.030 Uiso 1 1 calc R U . . .
H39B H 0.629886 0.035079 0.230889 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6894(5) 0.0550(4) 0.2706(7) 0.031(4) Uani 1 1 d . U . . .
H40A H 0.714260 0.039593 0.260552 0.046 Uiso 1 1 calc R U . . .
H40B H 0.675970 0.050846 0.307171 0.046 Uiso 1 1 calc R U . . .
H40C H 0.706125 0.074600 0.270479 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48740(15) 0.46810(8) 0.6628(3) 0.0620(12) Uani 1 1 d . . . . .
C1S C 0.500000 0.500000 0.6281(7) 0.053(6) Uani 1 2 d S TU P . .
H1SA H 0.529712 0.496013 0.604045 0.064 Uiso 0.5 1 calc R U P . .
H1SB H 0.470287 0.503987 0.604045 0.064 Uiso 0.5 1 calc R U P . .


_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 S1 2.295(4) . ?
Au1 S3 2.303(3) . ?
Au1 Au2 2.7664(8) . ?
Au1 Au7 2.9568(7) . ?
Au2 S4 2.295(3) . ?
Au2 S2 2.299(3) . ?
Au2 Au3 2.9360(5) . ?
Au3 S7 2.296(3) . ?
Au3 S5 2.300(3) . ?
Au3 Au4 2.7635(8) . ?
Au4 S8 2.302(3) . ?
Au4 S6 2.304(4) . ?
Au4 Au5 2.9358(7) . ?
Au5 S9 2.289(3) . ?
Au5 S11 2.292(4) . ?
Au5 Au6 2.7753(7) . ?
Au6 S12 2.292(3) . ?
Au6 S10 2.297(3) . ?
Au6 Au6 2.9703(10) 2_665 ?
Au7 S15 2.296(3) . ?
Au7 S13 2.296(3) . ?
Au7 Au8 2.7796(7) . ?
Au8 S16 2.290(3) . ?
Au8 S14 2.300(3) . ?
Au8 Au8 2.9856(10) 2_655 ?
S1 C1 1.743(14) . ?
S2 C1 1.735(16) . ?
S3 C6 1.742(12) . ?
S4 C6 1.747(12) . ?
S5 C11 1.734(14) . ?
S6 C11 1.736(13) . ?
S7 C16 1.743(12) . ?
S8 C16 1.727(12) . ?
S9 C21 1.725(13) . ?
S10 C21 1.746(13) . ?
S11 C26 1.743(13) . ?
S12 C26 1.738(14) . ?
S13 C31 1.730(12) . ?
S14 C31 1.725(13) . ?
S15 C36 1.729(12) . ?
S16 C36 1.718(13) . ?
N1 C1 1.325(18) . ?
N1 C4 1.470(16) . ?
N1 C2 1.50(2) . ?
N2 C6 1.328(15) . ?
N2 C7 1.469(16) . ?
N2 C9 1.484(15) . ?
N3 C11 1.334(17) . ?
N3 C12 1.482(16) . ?
N3 C14 1.50(2) . ?
N4 C16 1.334(15) . ?
N4 C17 1.474(14) . ?
N4 C19 1.479(16) . ?
N5 C21 1.340(16) . ?
N5 C22 1.462(17) . ?
N5 C24 1.470(15) . ?
N6 C26 1.320(15) . ?
N6 C27 1.462(18) . ?
N6 C29 1.479(16) . ?
N7 C31 1.338(15) . ?
N7 C34 1.473(16) . ?
N7 C32 1.497(17) . ?
N8 C36 1.359(15) . ?
N8 C39 1.479(16) . ?
N8 C37 1.489(17) . ?
C2 C3 1.50(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.52(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.524(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.501(16) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.502(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.500(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.513(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.484(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.54(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.51(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.52(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.49(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.49(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 C1S 1.695(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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 S3 178.23(13) . . ?
S1 Au1 Au2 89.99(9) . . ?
S3 Au1 Au2 91.43(8) . . ?
S1 Au1 Au7 90.52(9) . . ?
S3 Au1 Au7 88.19(8) . . ?
Au2 Au1 Au7 173.59(2) . . ?
S4 Au2 S2 176.98(13) . . ?
S4 Au2 Au1 91.09(8) . . ?
S2 Au2 Au1 90.65(9) . . ?
S4 Au2 Au3 90.43(8) . . ?
S2 Au2 Au3 88.59(9) . . ?
Au1 Au2 Au3 163.66(2) . . ?
S7 Au3 S5 176.13(13) . . ?
S7 Au3 Au4 90.85(8) . . ?
S5 Au3 Au4 90.71(9) . . ?
S7 Au3 Au2 85.54(8) . . ?
S5 Au3 Au2 94.27(8) . . ?
Au4 Au3 Au2 158.65(2) . . ?
S8 Au4 S6 177.38(13) . . ?
S8 Au4 Au3 92.14(8) . . ?
S6 Au4 Au3 89.96(9) . . ?
S8 Au4 Au5 86.71(8) . . ?
S6 Au4 Au5 91.45(9) . . ?
Au3 Au4 Au5 171.40(2) . . ?
S9 Au5 S11 174.22(12) . . ?
S9 Au5 Au6 91.64(9) . . ?
S11 Au5 Au6 94.10(8) . . ?
S9 Au5 Au4 83.97(9) . . ?
S11 Au5 Au4 90.58(9) . . ?
Au6 Au5 Au4 166.64(2) . . ?
S12 Au6 S10 174.53(12) . . ?
S12 Au6 Au5 91.35(8) . . ?
S10 Au6 Au5 94.10(8) . . ?
S12 Au6 Au6 89.21(8) . 2_665 ?
S10 Au6 Au6 85.35(8) . 2_665 ?
Au5 Au6 Au6 178.35(3) . 2_665 ?
S15 Au7 S13 175.69(12) . . ?
S15 Au7 Au8 93.12(8) . . ?
S13 Au7 Au8 91.06(8) . . ?
S15 Au7 Au1 93.74(8) . . ?
S13 Au7 Au1 82.33(8) . . ?
Au8 Au7 Au1 167.78(3) . . ?
S16 Au8 S14 174.58(12) . . ?
S16 Au8 Au7 90.98(9) . . ?
S14 Au8 Au7 93.95(8) . . ?
S16 Au8 Au8 93.07(8) . 2_655 ?
S14 Au8 Au8 82.16(8) . 2_655 ?
Au7 Au8 Au8 174.61(3) . 2_655 ?
C1 S1 Au1 109.7(6) . . ?
C1 S2 Au2 107.7(4) . . ?
C6 S3 Au1 109.6(4) . . ?
C6 S4 Au2 108.8(4) . . ?
C11 S5 Au3 108.1(4) . . ?
C11 S6 Au4 109.2(5) . . ?
C16 S7 Au3 109.3(4) . . ?
C16 S8 Au4 109.6(4) . . ?
C21 S9 Au5 113.0(5) . . ?
C21 S10 Au6 110.3(4) . . ?
C26 S11 Au5 109.4(5) . . ?
C26 S12 Au6 113.4(4) . . ?
C31 S13 Au7 111.9(4) . . ?
C31 S14 Au8 110.0(4) . . ?
C36 S15 Au7 107.8(5) . . ?
C36 S16 Au8 111.8(4) . . ?
C1 N1 C4 121.9(14) . . ?
C1 N1 C2 123.0(12) . . ?
C4 N1 C2 115.1(11) . . ?
C6 N2 C7 122.5(11) . . ?
C6 N2 C9 122.6(11) . . ?
C7 N2 C9 114.6(10) . . ?
C11 N3 C12 122.8(13) . . ?
C11 N3 C14 122.5(11) . . ?
C12 N3 C14 114.5(11) . . ?
C16 N4 C17 122.8(10) . . ?
C16 N4 C19 123.4(10) . . ?
C17 N4 C19 113.7(10) . . ?
C21 N5 C22 121.9(11) . . ?
C21 N5 C24 123.6(11) . . ?
C22 N5 C24 114.6(10) . . ?
C26 N6 C27 122.8(11) . . ?
C26 N6 C29 122.8(12) . . ?
C27 N6 C29 114.2(10) . . ?
C31 N7 C34 122.7(11) . . ?
C31 N7 C32 122.8(10) . . ?
C34 N7 C32 114.4(11) . . ?
C36 N8 C39 122.4(11) . . ?
C36 N8 C37 122.8(10) . . ?
C39 N8 C37 114.9(10) . . ?
N1 C1 S2 117.9(11) . . ?
N1 C1 S1 116.4(12) . . ?
S2 C1 S1 125.6(8) . . ?
C3 C2 N1 111.6(12) . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 110.8(13) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
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 . . ?
N2 C6 S3 117.3(9) . . ?
N2 C6 S4 116.8(9) . . ?
S3 C6 S4 125.9(7) . . ?
N2 C7 C8 112.2(10) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 109.9(11) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9AB 109.7 . . ?
C10 C9 H9AB 109.7 . . ?
H9A C9 H9AB 108.2 . . ?
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 . . ?
N3 C11 S5 116.9(10) . . ?
N3 C11 S6 117.1(11) . . ?
S5 C11 S6 126.0(8) . . ?
N3 C12 C13 110.9(11) . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 111.9(12) . . ?
N3 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 S8 117.3(9) . . ?
N4 C16 S7 116.3(9) . . ?
S8 C16 S7 126.4(7) . . ?
N4 C17 C18 110.5(9) . . ?
N4 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 113.0(10) . . ?
N4 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 S9 117.1(10) . . ?
N5 C21 S10 116.8(9) . . ?
S9 C21 S10 126.1(8) . . ?
N5 C22 C23 113.0(10) . . ?
N5 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N5 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 113.0(13) . . ?
N5 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N5 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 S12 116.5(10) . . ?
N6 C26 S11 118.1(11) . . ?
S12 C26 S11 125.4(7) . . ?
N6 C27 C28 112.7(11) . . ?
N6 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N6 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 110.7(13) . . ?
N6 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 S14 117.5(9) . . ?
N7 C31 S13 115.6(9) . . ?
S14 C31 S13 126.9(7) . . ?
N7 C32 C33 112.9(10) . . ?
N7 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N7 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 111.7(13) . . ?
N7 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 S16 115.9(9) . . ?
N8 C36 S15 116.5(10) . . ?
S16 C36 S15 127.6(8) . . ?
N8 C37 C38 110.6(11) . . ?
N8 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 C40 114.2(13) . . ?
N8 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
N8 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C1S Cl1 119.7(12) 2_665 . ?
Cl1 C1S H1SA 107.4 2_665 . ?
Cl1 C1S H1SA 107.4 . . ?
Cl1 C1S H1SB 107.4 2_665 . ?
Cl1 C1S H1SB 107.4 . . ?
H1SA C1S H1SB 106.9 . . ?

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
C4 N1 C1 S2 -0.2(19) . . . . ?
C2 N1 C1 S2 177.8(11) . . . . ?
C4 N1 C1 S1 176.6(11) . . . . ?
C2 N1 C1 S1 -5.4(19) . . . . ?
Au2 S2 C1 N1 -161.7(10) . . . . ?
Au2 S2 C1 S1 21.7(10) . . . . ?
Au1 S1 C1 N1 -166.6(10) . . . . ?
Au1 S1 C1 S2 10.0(10) . . . . ?
C1 N1 C2 C3 -78.2(18) . . . . ?
C4 N1 C2 C3 99.9(15) . . . . ?
C1 N1 C4 C5 -89.4(17) . . . . ?
C2 N1 C4 C5 92.5(17) . . . . ?
C7 N2 C6 S3 -1.2(15) . . . . ?
C9 N2 C6 S3 172.7(9) . . . . ?
C7 N2 C6 S4 -179.6(9) . . . . ?
C9 N2 C6 S4 -5.7(15) . . . . ?
Au1 S3 C6 N2 -170.0(8) . . . . ?
Au1 S3 C6 S4 8.2(9) . . . . ?
Au2 S4 C6 N2 -161.6(8) . . . . ?
Au2 S4 C6 S3 20.2(9) . . . . ?
C6 N2 C7 C8 -91.1(14) . . . . ?
C9 N2 C7 C8 94.6(12) . . . . ?
C6 N2 C9 C10 -85.7(14) . . . . ?
C7 N2 C9 C10 88.6(13) . . . . ?
C12 N3 C11 S5 -6.0(16) . . . . ?
C14 N3 C11 S5 179.2(10) . . . . ?
C12 N3 C11 S6 175.3(9) . . . . ?
C14 N3 C11 S6 0.5(17) . . . . ?
Au3 S5 C11 N3 -160.3(9) . . . . ?
Au3 S5 C11 S6 18.2(10) . . . . ?
Au4 S6 C11 N3 -168.0(9) . . . . ?
Au4 S6 C11 S5 13.4(10) . . . . ?
C11 N3 C12 C13 -87.4(16) . . . . ?
C14 N3 C12 C13 87.8(16) . . . . ?
C11 N3 C14 C15 -80.8(16) . . . . ?
C12 N3 C14 C15 104.0(13) . . . . ?
C17 N4 C16 S8 176.1(8) . . . . ?
C19 N4 C16 S8 1.4(15) . . . . ?
C17 N4 C16 S7 -2.5(14) . . . . ?
C19 N4 C16 S7 -177.2(9) . . . . ?
Au4 S8 C16 N4 -172.0(8) . . . . ?
Au4 S8 C16 S7 6.4(9) . . . . ?
Au3 S7 C16 N4 -161.0(7) . . . . ?
Au3 S7 C16 S8 20.5(9) . . . . ?
C16 N4 C17 C18 -83.7(13) . . . . ?
C19 N4 C17 C18 91.5(12) . . . . ?
C16 N4 C19 C20 -89.9(15) . . . . ?
C17 N4 C19 C20 94.9(12) . . . . ?
C22 N5 C21 S9 3.0(16) . . . . ?
C24 N5 C21 S9 -177.3(10) . . . . ?
C22 N5 C21 S10 -177.8(9) . . . . ?
C24 N5 C21 S10 2.0(16) . . . . ?
Au5 S9 C21 N5 -170.7(8) . . . . ?
Au5 S9 C21 S10 10.2(10) . . . . ?
Au6 S10 C21 N5 -171.4(8) . . . . ?
Au6 S10 C21 S9 7.7(10) . . . . ?
C21 N5 C22 C23 -83.8(16) . . . . ?
C24 N5 C22 C23 96.4(13) . . . . ?
C21 N5 C24 C25 -92.4(15) . . . . ?
C22 N5 C24 C25 87.4(16) . . . . ?
C27 N6 C26 S12 179.1(10) . . . . ?
C29 N6 C26 S12 4.6(18) . . . . ?
C27 N6 C26 S11 0.2(18) . . . . ?
C29 N6 C26 S11 -174.3(11) . . . . ?
Au6 S12 C26 N6 179.7(9) . . . . ?
Au6 S12 C26 S11 -1.5(11) . . . . ?
Au5 S11 C26 N6 -161.1(10) . . . . ?
Au5 S11 C26 S12 20.1(10) . . . . ?
C26 N6 C27 C28 -88.2(16) . . . . ?
C29 N6 C27 C28 86.7(14) . . . . ?
C26 N6 C29 C30 -87.0(16) . . . . ?
C27 N6 C29 C30 98.1(14) . . . . ?
C34 N7 C31 S14 4.4(17) . . . . ?
C32 N7 C31 S14 -177.7(9) . . . . ?
C34 N7 C31 S13 -175.2(10) . . . . ?
C32 N7 C31 S13 2.7(17) . . . . ?
Au8 S14 C31 N7 -174.7(9) . . . . ?
Au8 S14 C31 S13 4.8(10) . . . . ?
Au7 S13 C31 N7 -165.4(8) . . . . ?
Au7 S13 C31 S14 15.1(10) . . . . ?
C31 N7 C32 C33 -83.9(16) . . . . ?
C34 N7 C32 C33 94.2(13) . . . . ?
C31 N7 C34 C35 -93.6(15) . . . . ?
C32 N7 C34 C35 88.4(15) . . . . ?
C39 N8 C36 S16 1.3(17) . . . . ?
C37 N8 C36 S16 -177.7(10) . . . . ?
C39 N8 C36 S15 -176.0(11) . . . . ?
C37 N8 C36 S15 5.0(17) . . . . ?
Au8 S16 C36 N8 -175.8(8) . . . . ?
Au8 S16 C36 S15 1.1(10) . . . . ?
Au7 S15 C36 N8 -161.7(9) . . . . ?
Au7 S15 C36 S16 21.4(10) . . . . ?
C36 N8 C37 C38 -93.0(15) . . . . ?
C39 N8 C37 C38 87.9(14) . . . . ?
C36 N8 C39 C40 -84.8(16) . . . . ?
C37 N8 C39 C40 94.2(15) . . . . ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.215

####################################################################### 
# 
# 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_J549
_database_code_depnum_ccdc_archive 'CCDC 1996354'
loop_
_audit_author_name
_audit_author_address
'Geok Kheng Tan'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H45 Au N P S2'
_chemical_formula_sum            'C29 H45 Au N P S2'
_chemical_formula_weight         699.71

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5931(2)
_cell_length_b                   11.3803(3)
_cell_length_c                   15.1080(3)
_cell_angle_alpha                107.6920(10)
_cell_angle_beta                 104.5720(10)
_cell_angle_gamma                96.8720(10)
_cell_volume                     1486.02(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      29.58

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    5.162
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30790
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7320
_reflns_number_gt                7020
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0088P)²+1.1147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual-space
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7320
_refine_ls_number_parameters     348
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0380
_refine_ls_wR_factor_gt          0.0373
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.28415(2) 0.53879(2) 0.28412(2) 0.01248(3) Uani 1 1 d . . . . .
S1 S 0.14835(6) 0.43272(5) 0.35631(4) 0.01651(10) Uani 1 1 d . . . . .
S2 S 0.05049(7) 0.31150(6) 0.14086(4) 0.02500(12) Uani 1 1 d . . . . .
P1 P 0.41208(5) 0.66372(5) 0.22680(4) 0.01230(10) Uani 1 1 d . . . . .
N1 N -0.0791(2) 0.23779(17) 0.25835(13) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.6087(2) 0.4638(2) 0.39150(15) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.675456 0.536874 0.439764 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5443(2) 0.3709(2) 0.41959(17) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.566118 0.381139 0.486744 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4480(3) 0.2633(2) 0.34958(17) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.403089 0.199891 0.368538 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4178(3) 0.2488(2) 0.25156(17) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.352734 0.174748 0.203369 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4817(2) 0.3414(2) 0.22365(16) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.460716 0.330156 0.156347 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5765(2) 0.45128(19) 0.29324(15) 0.0154(4) Uani 1 1 d . . . . .
C7 C 0.6575(2) 0.54694(18) 0.26465(14) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.8063(2) 0.5439(2) 0.27415(16) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.847246 0.483733 0.298510 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8949(2) 0.6248(2) 0.24941(16) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.995478 0.620924 0.257381 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8362(2) 0.7122(2) 0.21276(16) 0.0193(4) Uani 1 1 d . . . . .
H10 H 0.895736 0.767556 0.194251 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6899(2) 0.71790(19) 0.20341(15) 0.0172(4) Uani 1 1 d . . . . .
H11 H 0.650488 0.778041 0.178342 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5983(2) 0.63786(18) 0.22973(14) 0.0135(4) Uani 1 1 d . . . . .
C13 C 0.4419(2) 0.83281(19) 0.30882(17) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.2972(14) 0.8556(19) 0.3320(10) 0.0245(19) Uani 0.571(7) 1 d D U P A 1
H14A H 0.218152 0.837465 0.271091 0.037 Uiso 0.571(7) 1 calc R U P A 1
H14B H 0.311207 0.943799 0.373412 0.037 Uiso 0.571(7) 1 calc R U P A 1
H14C H 0.270455 0.799982 0.366238 0.037 Uiso 0.571(7) 1 calc R U P A 1
C15 C 0.4790(7) 0.9326(4) 0.2597(4) 0.0281(10) Uani 0.571(7) 1 d D U P A 1
H15A H 0.568038 0.921032 0.240412 0.042 Uiso 0.571(7) 1 calc R U P A 1
H15B H 0.495656 1.018116 0.306475 0.042 Uiso 0.571(7) 1 calc R U P A 1
H15C H 0.396360 0.920180 0.201999 0.042 Uiso 0.571(7) 1 calc R U P A 1
C16 C 0.5611(7) 0.8515(6) 0.3968(4) 0.0296(11) Uani 0.571(7) 1 d D U P A 1
H16A H 0.538813 0.785909 0.423811 0.044 Uiso 0.571(7) 1 calc R U P A 1
H16B H 0.571089 0.934711 0.445011 0.044 Uiso 0.571(7) 1 calc R U P A 1
H16C H 0.653523 0.846456 0.380725 0.044 Uiso 0.571(7) 1 calc R U P A 1
C14A C 0.2951(19) 0.865(3) 0.3115(14) 0.023(2) Uani 0.429(7) 1 d D U P A 2
H14D H 0.250434 0.884163 0.253214 0.034 Uiso 0.429(7) 1 calc R U P A 2
H14E H 0.308801 0.937910 0.369893 0.034 Uiso 0.429(7) 1 calc R U P A 2
H14F H 0.230214 0.792335 0.313056 0.034 Uiso 0.429(7) 1 calc R U P A 2
C15A C 0.5448(9) 0.9376(6) 0.3008(6) 0.0294(11) Uani 0.429(7) 1 d D U P A 2
H15D H 0.516959 0.936074 0.233422 0.044 Uiso 0.429(7) 1 calc R U P A 2
H15E H 0.646136 0.925654 0.319572 0.044 Uiso 0.429(7) 1 calc R U P A 2
H15F H 0.538027 1.018999 0.344310 0.044 Uiso 0.429(7) 1 calc R U P A 2
C16A C 0.5224(9) 0.8279(7) 0.4178(5) 0.0265(14) Uani 0.429(7) 1 d D U P A 2
H16D H 0.453409 0.775171 0.435507 0.040 Uiso 0.429(7) 1 calc R U P A 2
H16E H 0.551300 0.913565 0.466118 0.040 Uiso 0.429(7) 1 calc R U P A 2
H16F H 0.610110 0.792089 0.416491 0.040 Uiso 0.429(7) 1 calc R U P A 2
C17 C 0.3084(2) 0.6321(2) 0.09562(16) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.1492(2) 0.6445(2) 0.08848(17) 0.0275(5) Uani 1 1 d . . . . .
H18A H 0.090416 0.616850 0.019701 0.041 Uiso 1 1 calc R U . . .
H18B H 0.147361 0.732885 0.120945 0.041 Uiso 1 1 calc R U . . .
H18C H 0.107776 0.591867 0.120215 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3068(3) 0.4936(3) 0.04195(16) 0.0331(6) Uani 1 1 d . . . . .
H19A H 0.251961 0.470015 -0.027241 0.050 Uiso 1 1 calc R U . . .
H19B H 0.259245 0.439721 0.070362 0.050 Uiso 1 1 calc R U . . .
H19C H 0.408235 0.482658 0.048426 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3728(3) 0.7105(4) 0.0437(2) 0.0556(10) Uani 1 1 d . . . . .
H20A H 0.311943 0.682324 -0.024703 0.083 Uiso 1 1 calc R U . . .
H20B H 0.473508 0.699766 0.046744 0.083 Uiso 1 1 calc R U . . .
H20C H 0.374129 0.799768 0.075572 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0292(2) 0.3176(2) 0.24998(15) 0.0180(4) Uani 1 1 d . . . . .
C22 C -0.1886(3) 0.1440(2) 0.17024(17) 0.0257(5) Uani 1 1 d . . . . .
H22A H -0.190668 0.173051 0.114530 0.031 Uiso 1 1 calc R U . . .
H22B H -0.287058 0.142038 0.179865 0.031 Uiso 1 1 calc R U . . .
C23 C -0.1627(3) 0.0095(2) 0.14284(19) 0.0325(6) Uani 1 1 d . . . . .
H23 H -0.179612 -0.025666 0.193314 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0084(3) 0.0002(3) 0.1366(2) 0.0402(7) Uani 1 1 d . . . . .
H24A H -0.000129 -0.088405 0.118279 0.060 Uiso 1 1 calc R U . . .
H24B H 0.064076 0.048847 0.200143 0.060 Uiso 1 1 calc R U . . .
H24C H 0.010284 0.034208 0.087377 0.060 Uiso 1 1 calc R U . . .
C25 C -0.2794(4) -0.0694(3) 0.0444(2) 0.0505(8) Uani 1 1 d . . . . .
H25A H -0.265068 -0.035952 -0.006012 0.076 Uiso 1 1 calc R U . . .
H25B H -0.378135 -0.064927 0.050375 0.076 Uiso 1 1 calc R U . . .
H25C H -0.268991 -0.157505 0.026320 0.076 Uiso 1 1 calc R U . . .
C26 C -0.1145(2) 0.2550(2) 0.35030(16) 0.0220(4) Uani 1 1 d . . . . .
H26A H -0.221205 0.253676 0.337442 0.026 Uiso 1 1 calc R U . . .
H26B H -0.060779 0.339756 0.397242 0.026 Uiso 1 1 calc R U . . .
C27 C -0.0782(3) 0.1581(2) 0.39844(17) 0.0264(5) Uani 1 1 d . . . . .
H27 H -0.130679 0.072183 0.350682 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0857(3) 0.1606(3) 0.4291(2) 0.0399(6) Uani 1 1 d . . . . .
H28A H 0.123290 0.154360 0.373601 0.060 Uiso 1 1 calc R U . . .
H28B H 0.102390 0.089221 0.450878 0.060 Uiso 1 1 calc R U . . .
H28C H 0.137281 0.239803 0.482636 0.060 Uiso 1 1 calc R U . . .
C29 C -0.1370(3) 0.1838(3) 0.48639(19) 0.0363(6) Uani 1 1 d . . . . .
H29A H -0.243951 0.176355 0.464323 0.055 Uiso 1 1 calc R U . . .
H29B H -0.089937 0.269256 0.532589 0.055 Uiso 1 1 calc R U . . .
H29C H -0.114783 0.122311 0.518473 0.055 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 2.2677(5) . ?
Au1 S1 2.3415(5) . ?
S1 C21 1.744(2) . ?
S2 C21 1.693(2) . ?
P1 C12 1.837(2) . ?
P1 C17 1.880(2) . ?
P1 C13 1.887(2) . ?
N1 C21 1.353(3) . ?
N1 C26 1.474(3) . ?
N1 C22 1.476(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.396(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.492(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C13 C16 1.457(6) . ?
C13 C14A 1.503(19) . ?
C13 C15A 1.508(7) . ?
C13 C14 1.548(14) . ?
C13 C15 1.585(5) . ?
C13 C16A 1.655(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C20 1.527(3) . ?
C17 C18 1.530(3) . ?
C17 C19 1.534(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(4) . ?
C23 C25 1.543(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(4) . ?
C27 C29 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
P1 Au1 S1 172.967(18) . . ?
C21 S1 Au1 98.18(7) . . ?
C12 P1 C17 106.62(9) . . ?
C12 P1 C13 104.65(9) . . ?
C17 P1 C13 114.02(10) . . ?
C12 P1 Au1 114.91(7) . . ?
C17 P1 Au1 108.63(7) . . ?
C13 P1 Au1 108.16(7) . . ?
C21 N1 C26 123.06(18) . . ?
C21 N1 C22 120.20(18) . . ?
C26 N1 C22 115.52(18) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.44(19) . . ?
C5 C6 C7 121.55(19) . . ?
C1 C6 C7 119.59(18) . . ?
C8 C7 C12 118.39(18) . . ?
C8 C7 C6 115.46(18) . . ?
C12 C7 C6 126.16(18) . . ?
C9 C8 C7 122.32(19) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 122.16(19) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.27(18) . . ?
C11 C12 P1 118.85(15) . . ?
C7 C12 P1 122.70(15) . . ?
C14A C13 C15A 112.3(9) . . ?
C16 C13 C14 111.6(5) . . ?
C16 C13 C15 110.7(3) . . ?
C14 C13 C15 105.0(6) . . ?
C14A C13 C16A 106.1(6) . . ?
C15A C13 C16A 103.7(4) . . ?
C16 C13 P1 107.0(3) . . ?
C14A C13 P1 109.2(10) . . ?
C15A C13 P1 121.4(3) . . ?
C14 C13 P1 109.0(7) . . ?
C15 C13 P1 113.6(2) . . ?
C16A C13 P1 102.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C20 C17 C18 110.0(2) . . ?
C20 C17 C19 107.2(2) . . ?
C18 C17 C19 108.11(19) . . ?
C20 C17 P1 117.27(17) . . ?
C18 C17 P1 108.61(15) . . ?
C19 C17 P1 105.13(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 S2 122.58(16) . . ?
N1 C21 S1 118.08(16) . . ?
S2 C21 S1 119.33(12) . . ?
N1 C22 C23 115.9(2) . . ?
N1 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
N1 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 114.0(2) . . ?
C24 C23 C25 110.5(2) . . ?
C22 C23 C25 107.4(2) . . ?
C24 C23 H23 108.2 . . ?
C22 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 116.06(19) . . ?
N1 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N1 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 112.4(2) . . ?
C28 C27 C29 110.9(2) . . ?
C26 C27 C29 108.2(2) . . ?
C28 C27 H27 108.4 . . ?
C26 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C6 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 174.3(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C7 -174.56(19) . . . . ?
C5 C6 C7 C8 -101.6(2) . . . . ?
C1 C6 C7 C8 70.8(2) . . . . ?
C5 C6 C7 C12 78.4(3) . . . . ?
C1 C6 C7 C12 -109.2(2) . . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 -1.5(3) . . . . ?
C10 C11 C12 P1 173.64(16) . . . . ?
C8 C7 C12 C11 2.0(3) . . . . ?
C6 C7 C12 C11 -178.02(19) . . . . ?
C8 C7 C12 P1 -172.99(15) . . . . ?
C6 C7 C12 P1 7.0(3) . . . . ?
C17 P1 C12 C11 64.88(18) . . . . ?
C13 P1 C12 C11 -56.26(18) . . . . ?
Au1 P1 C12 C11 -174.72(14) . . . . ?
C17 P1 C12 C7 -120.21(17) . . . . ?
C13 P1 C12 C7 118.65(17) . . . . ?
Au1 P1 C12 C7 0.19(18) . . . . ?
C12 P1 C13 C16 -45.5(3) . . . . ?
C17 P1 C13 C16 -161.6(3) . . . . ?
Au1 P1 C13 C16 77.5(3) . . . . ?
C12 P1 C13 C14A 179.8(6) . . . . ?
C17 P1 C13 C14A 63.7(6) . . . . ?
Au1 P1 C13 C14A -57.3(6) . . . . ?
C12 P1 C13 C15A 46.8(4) . . . . ?
C17 P1 C13 C15A -69.3(4) . . . . ?
Au1 P1 C13 C15A 169.7(4) . . . . ?
C12 P1 C13 C14 -166.3(5) . . . . ?
C17 P1 C13 C14 77.6(5) . . . . ?
Au1 P1 C13 C14 -43.4(5) . . . . ?
C12 P1 C13 C15 77.0(3) . . . . ?
C17 P1 C13 C15 -39.1(3) . . . . ?
Au1 P1 C13 C15 -160.1(3) . . . . ?
C12 P1 C13 C16A -68.1(3) . . . . ?
C17 P1 C13 C16A 175.8(3) . . . . ?
Au1 P1 C13 C16A 54.9(3) . . . . ?
C12 P1 C17 C20 -57.9(2) . . . . ?
C13 P1 C17 C20 57.0(2) . . . . ?
Au1 P1 C17 C20 177.7(2) . . . . ?
C12 P1 C17 C18 176.58(15) . . . . ?
C13 P1 C17 C18 -68.47(18) . . . . ?
Au1 P1 C17 C18 52.22(17) . . . . ?
C12 P1 C17 C19 61.05(17) . . . . ?
C13 P1 C17 C19 176.01(15) . . . . ?
Au1 P1 C17 C19 -63.30(16) . . . . ?
C26 N1 C21 S2 -169.48(16) . . . . ?
C22 N1 C21 S2 -2.7(3) . . . . ?
C26 N1 C21 S1 9.3(3) . . . . ?
C22 N1 C21 S1 176.11(16) . . . . ?
Au1 S1 C21 N1 -175.49(15) . . . . ?
Au1 S1 C21 S2 3.33(13) . . . . ?
C21 N1 C22 C23 100.5(2) . . . . ?
C26 N1 C22 C23 -91.7(2) . . . . ?
N1 C22 C23 C24 -51.8(3) . . . . ?
N1 C22 C23 C25 -174.6(2) . . . . ?
C21 N1 C26 C27 -111.3(2) . . . . ?
C22 N1 C26 C27 81.4(2) . . . . ?
N1 C26 C27 C28 63.0(3) . . . . ?
N1 C26 C27 C29 -174.3(2) . . . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_J550
_database_code_depnum_ccdc_archive 'CCDC 1996353'
loop_
_audit_author_name
_audit_author_address
'Geok Kheng Tan'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_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      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                   10.9925(4)
_cell_length_b                   13.0068(4)
_cell_length_c                   19.4730(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.2120(13)
_cell_angle_gamma                90
_cell_volume                     2762.17(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.29

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    5.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0533
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26804
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6831
_reflns_number_gt                6369
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0239P)²+4.4902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6831
_refine_ls_number_parameters     352
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.66281(2) 0.70583(2) 0.45368(2) 0.01815(4) Uani 1 1 d . . . . .
P1 P 0.49909(7) 0.72734(6) 0.37165(4) 0.01680(14) Uani 1 1 d . . . . .
S1 S 0.82019(7) 0.65860(6) 0.53972(4) 0.02380(15) Uani 1 1 d . . . . .
S2 S 0.79367(8) 0.88463(6) 0.53319(4) 0.02862(17) Uani 1 1 d . . . . .
C1 C 0.8208(3) 0.8055(2) 0.34547(16) 0.0252(6) Uani 1 1 d . . . . .
H1 H 0.777905 0.868819 0.338733 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9340(3) 0.8028(3) 0.38616(17) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.968156 0.863954 0.407124 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9969(3) 0.7107(3) 0.39608(17) 0.0309(7) Uani 1 1 d . . . . .
H3 H 1.074246 0.708736 0.423973 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9479(3) 0.6224(3) 0.36575(18) 0.0344(8) Uani 1 1 d . . . . .
H4 H 0.991232 0.559298 0.372879 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8348(3) 0.6246(3) 0.32452(17) 0.0304(7) Uani 1 1 d . . . . .
H5 H 0.801977 0.563290 0.303123 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7694(3) 0.7165(2) 0.31447(15) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.6548(3) 0.7217(2) 0.26452(15) 0.0200(6) Uani 1 1 d . . . . .
C8 C 0.6714(3) 0.7193(3) 0.19438(16) 0.0267(7) Uani 1 1 d . . . . .
H8 H 0.751849 0.710206 0.182405 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5756(3) 0.7295(3) 0.14225(16) 0.0283(7) Uani 1 1 d . . . . .
H9 H 0.589999 0.727458 0.095184 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4586(3) 0.7428(3) 0.15882(16) 0.0289(7) Uani 1 1 d . . . . .
H10 H 0.392039 0.751955 0.123254 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4383(3) 0.7428(3) 0.22797(15) 0.0246(6) Uani 1 1 d . . . . .
H11 H 0.356880 0.750117 0.238821 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5346(3) 0.7322(2) 0.28216(14) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.4207(3) 0.8530(2) 0.38724(15) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.5095(4) 0.9359(3) 0.3680(2) 0.0381(8) Uani 1 1 d . . . . .
H14A H 0.476379 1.003994 0.376461 0.057 Uiso 1 1 calc R U . . .
H14B H 0.519823 0.929352 0.318907 0.057 Uiso 1 1 calc R U . . .
H14C H 0.589096 0.927218 0.396251 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2943(4) 0.8709(3) 0.3474(2) 0.0452(10) Uani 1 1 d . . . . .
H15A H 0.262526 0.937375 0.360729 0.068 Uiso 1 1 calc R U . . .
H15B H 0.238705 0.815974 0.358273 0.068 Uiso 1 1 calc R U . . .
H15C H 0.300319 0.870744 0.297641 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4127(4) 0.8628(3) 0.46513(17) 0.0368(8) Uani 1 1 d . . . . .
H16A H 0.378429 0.930137 0.474702 0.055 Uiso 1 1 calc R U . . .
H16B H 0.494904 0.856225 0.490810 0.055 Uiso 1 1 calc R U . . .
H16C H 0.359699 0.808461 0.479594 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4006(3) 0.6089(2) 0.37510(16) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.2857(3) 0.6006(3) 0.32198(17) 0.0321(7) Uani 1 1 d . . . . .
H18A H 0.238059 0.540156 0.332384 0.048 Uiso 1 1 calc R U . . .
H18B H 0.309923 0.593854 0.275447 0.048 Uiso 1 1 calc R U . . .
H18C H 0.235565 0.662582 0.324144 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3622(3) 0.6008(3) 0.44836(17) 0.0337(8) Uani 1 1 d . . . . .
H19A H 0.326262 0.532927 0.454365 0.051 Uiso 1 1 calc R U . . .
H19B H 0.301484 0.654167 0.454446 0.051 Uiso 1 1 calc R U . . .
H19C H 0.434260 0.610167 0.482852 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4847(3) 0.5193(3) 0.3634(2) 0.0345(8) Uani 1 1 d . . . . .
H20A H 0.440289 0.454451 0.366374 0.052 Uiso 1 1 calc R U . . .
H20B H 0.556415 0.520350 0.398831 0.052 Uiso 1 1 calc R U . . .
H20C H 0.511664 0.525364 0.317464 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8787(3) 0.7806(2) 0.56184(15) 0.0231(6) Uani 1 1 d . . . . .
N1 N 0.9871(3) 0.7907(3) 0.60040(14) 0.0340(6) Uani 0.723(5) 1 d D U P A 1
C22 C 1.0676(4) 0.7141(4) 0.6356(2) 0.0276(9) Uani 0.723(5) 1 d D U P A 1
H22 H 1.133724 0.754479 0.663491 0.033 Uiso 0.723(5) 1 calc R U P A 1
C23 C 1.0020(5) 0.6566(4) 0.6893(2) 0.0291(9) Uani 0.723(5) 1 d D U P A 1
H23A H 1.060168 0.610615 0.716443 0.044 Uiso 0.723(5) 1 calc R U P A 1
H23B H 0.934160 0.616153 0.665558 0.044 Uiso 0.723(5) 1 calc R U P A 1
H23C H 0.969836 0.706360 0.720281 0.044 Uiso 0.723(5) 1 calc R U P A 1
C24 C 1.1346(11) 0.6439(11) 0.5911(5) 0.037(2) Uani 0.723(5) 1 d D U P A 1
H24A H 1.186957 0.596635 0.620838 0.056 Uiso 0.723(5) 1 calc R U P A 1
H24B H 1.185337 0.685134 0.563637 0.056 Uiso 0.723(5) 1 calc R U P A 1
H24C H 1.074885 0.604382 0.560095 0.056 Uiso 0.723(5) 1 calc R U P A 1
C25 C 1.0370(4) 0.9027(4) 0.6126(2) 0.0237(9) Uani 0.723(5) 1 d D U P A 1
H25 H 0.985210 0.948427 0.579520 0.028 Uiso 0.723(5) 1 calc R U P A 1
C26 C 1.0167(13) 0.9348(10) 0.6848(6) 0.0306(14) Uani 0.723(5) 1 d D U P A 1
H26A H 1.046860 1.005023 0.693577 0.046 Uiso 0.723(5) 1 calc R U P A 1
H26B H 1.061040 0.887935 0.718546 0.046 Uiso 0.723(5) 1 calc R U P A 1
H26C H 0.928847 0.932131 0.689137 0.046 Uiso 0.723(5) 1 calc R U P A 1
C27 C 1.1685(5) 0.9122(4) 0.5962(3) 0.0293(10) Uani 0.723(5) 1 d D U P A 1
H27A H 1.189214 0.984944 0.591757 0.044 Uiso 0.723(5) 1 calc R U P A 1
H27B H 1.176440 0.876595 0.552574 0.044 Uiso 0.723(5) 1 calc R U P A 1
H27C H 1.224388 0.881019 0.633587 0.044 Uiso 0.723(5) 1 calc R U P A 1
N1X N 0.9871(3) 0.7907(3) 0.60040(14) 0.0340(6) Uani 0.277(5) 1 d D U P A 2
C22X C 1.0351(12) 0.6710(11) 0.6286(6) 0.0312(16) Uani 0.277(5) 1 d D U P A 2
H22X H 0.961988 0.626161 0.615394 0.037 Uiso 0.277(5) 1 calc R U P A 2
C23X C 1.0587(13) 0.6622(11) 0.7076(6) 0.0291(9) Uani 0.277(5) 1 d D U P A 2
H23D H 1.104097 0.598746 0.720330 0.044 Uiso 0.277(5) 1 calc R U P A 2
H23E H 0.980253 0.660802 0.726566 0.044 Uiso 0.277(5) 1 calc R U P A 2
H23F H 1.106914 0.721437 0.726491 0.044 Uiso 0.277(5) 1 calc R U P A 2
C24X C 1.121(3) 0.642(3) 0.5797(12) 0.029(3) Uani 0.277(5) 1 d D U P A 2
H24D H 1.189766 0.603250 0.604431 0.043 Uiso 0.277(5) 1 calc R U P A 2
H24E H 1.151962 0.703641 0.559217 0.043 Uiso 0.277(5) 1 calc R U P A 2
H24F H 1.078475 0.598407 0.543076 0.043 Uiso 0.277(5) 1 calc R U P A 2
C25X C 1.0756(11) 0.8558(10) 0.6295(6) 0.0302(16) Uani 0.277(5) 1 d D U P A 2
H25X H 1.144812 0.815274 0.654499 0.036 Uiso 0.277(5) 1 calc R U P A 2
C26X C 1.029(3) 0.933(3) 0.6787(17) 0.032(3) Uani 0.277(5) 1 d D U P A 2
H26D H 1.094583 0.982766 0.693511 0.047 Uiso 0.277(5) 1 calc R U P A 2
H26E H 1.006037 0.897122 0.719212 0.047 Uiso 0.277(5) 1 calc R U P A 2
H26F H 0.958112 0.969419 0.654974 0.047 Uiso 0.277(5) 1 calc R U P A 2
C27X C 1.1171(13) 0.9061(10) 0.5646(6) 0.029(2) Uani 0.277(5) 1 d D U P A 2
H27D H 1.173927 0.962526 0.578619 0.044 Uiso 0.277(5) 1 calc R U P A 2
H27E H 1.045423 0.932990 0.535081 0.044 Uiso 0.277(5) 1 calc R U P A 2
H27F H 1.158395 0.854717 0.538880 0.044 Uiso 0.277(5) 1 calc R U P A 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
Au1 P1 2.2688(7) . ?
Au1 S1 2.3344(8) . ?
P1 C12 1.834(3) . ?
P1 C17 1.889(3) . ?
P1 C13 1.890(3) . ?
S1 C21 1.745(3) . ?
S2 C21 1.699(3) . ?
C1 C2 1.390(5) . ?
C1 C6 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.493(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.412(4) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C13 C15 1.521(5) . ?
C13 C14 1.532(5) . ?
C13 C16 1.536(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.523(5) . ?
C17 C18 1.533(4) . ?
C17 C19 1.542(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1X 1.332(4) . ?
C21 N1 1.332(4) . ?
N1 C22 1.447(5) . ?
N1 C25 1.564(5) . ?
C22 C24 1.512(8) . ?
C22 C23 1.539(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(8) . ?
C25 C27 1.524(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1X C25X 1.359(11) . ?
N1X C22X 1.712(13) . ?
C22X C24X 1.472(15) . ?
C22X C23X 1.533(13) . ?
C22X H22X 1.0000 . ?
C23X H23D 0.9800 . ?
C23X H23E 0.9800 . ?
C23X H23F 0.9800 . ?
C24X H24D 0.9800 . ?
C24X H24E 0.9800 . ?
C24X H24F 0.9800 . ?
C25X C26X 1.519(16) . ?
C25X C27X 1.543(13) . ?
C25X H25X 1.0000 . ?
C26X H26D 0.9800 . ?
C26X H26E 0.9800 . ?
C26X H26F 0.9800 . ?
C27X H27D 0.9800 . ?
C27X H27E 0.9800 . ?
C27X H27F 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
P1 Au1 S1 171.37(3) . . ?
C12 P1 C17 104.67(13) . . ?
C12 P1 C13 106.19(13) . . ?
C17 P1 C13 115.13(14) . . ?
C12 P1 Au1 115.37(10) . . ?
C17 P1 Au1 106.36(10) . . ?
C13 P1 Au1 109.33(10) . . ?
C21 S1 Au1 98.92(11) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 120.6(3) . . ?
C5 C6 C7 120.5(3) . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 C6 115.6(3) . . ?
C12 C7 C6 125.7(3) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 P1 119.1(2) . . ?
C7 C12 P1 123.0(2) . . ?
C15 C13 C14 109.7(3) . . ?
C15 C13 C16 109.2(3) . . ?
C14 C13 C16 107.5(3) . . ?
C15 C13 P1 117.1(2) . . ?
C14 C13 P1 104.6(2) . . ?
C16 C13 P1 108.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.0(3) . . ?
C20 C17 C19 109.2(3) . . ?
C18 C17 C19 108.7(3) . . ?
C20 C17 P1 104.9(2) . . ?
C18 C17 P1 117.4(2) . . ?
C19 C17 P1 108.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1X C21 S2 121.5(3) . . ?
N1 C21 S2 121.5(3) . . ?
N1X C21 S1 120.4(3) . . ?
N1 C21 S1 120.4(3) . . ?
S2 C21 S1 118.20(19) . . ?
C21 N1 C22 130.4(4) . . ?
C21 N1 C25 116.7(3) . . ?
C22 N1 C25 112.8(3) . . ?
N1 C22 C24 117.3(5) . . ?
N1 C22 C23 110.2(4) . . ?
C24 C22 C23 113.5(7) . . ?
N1 C22 H22 104.8 . . ?
C24 C22 H22 104.8 . . ?
C23 C22 H22 104.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 115.4(6) . . ?
C26 C25 N1 107.9(6) . . ?
C27 C25 N1 111.6(4) . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
N1 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 N1X C25X 147.1(7) . . ?
C21 N1X C22X 107.9(5) . . ?
C25X N1X C22X 104.9(8) . . ?
C24X C22X C23X 126.0(14) . . ?
C24X C22X N1X 103.1(15) . . ?
C23X C22X N1X 113.3(9) . . ?
C24X C22X H22X 104.1 . . ?
C23X C22X H22X 104.1 . . ?
N1X C22X H22X 104.1 . . ?
C22X C23X H23D 109.5 . . ?
C22X C23X H23E 109.5 . . ?
H23D C23X H23E 109.5 . . ?
C22X C23X H23F 109.5 . . ?
H23D C23X H23F 109.5 . . ?
H23E C23X H23F 109.5 . . ?
C22X C24X H24D 109.5 . . ?
C22X C24X H24E 109.5 . . ?
H24D C24X H24E 109.5 . . ?
C22X C24X H24F 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
N1X C25X C26X 113.4(16) . . ?
N1X C25X C27X 101.1(9) . . ?
C26X C25X C27X 113.1(17) . . ?
N1X C25X H25X 109.7 . . ?
C26X C25X H25X 109.7 . . ?
C27X C25X H25X 109.7 . . ?
C25X C26X H26D 109.5 . . ?
C25X C26X H26E 109.5 . . ?
H26D C26X H26E 109.5 . . ?
C25X C26X H26F 109.5 . . ?
H26D C26X H26F 109.5 . . ?
H26E C26X H26F 109.5 . . ?
C25X C27X H27D 109.5 . . ?
C25X C27X H27E 109.5 . . ?
H27D C27X H27E 109.5 . . ?
C25X C27X H27F 109.5 . . ?
H27D C27X H27F 109.5 . . ?
H27E C27X H27F 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
C6 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 C6 C7 -173.1(3) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C4 C5 C6 C7 173.5(3) . . . . ?
C1 C6 C7 C8 99.4(3) . . . . ?
C5 C6 C7 C8 -72.8(4) . . . . ?
C1 C6 C7 C12 -78.3(4) . . . . ?
C5 C6 C7 C12 109.5(3) . . . . ?
C12 C7 C8 C9 1.8(5) . . . . ?
C6 C7 C8 C9 -176.0(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C10 C11 C12 P1 -177.4(3) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
C6 C7 C12 C11 175.7(3) . . . . ?
C8 C7 C12 P1 175.6(2) . . . . ?
C6 C7 C12 P1 -6.8(4) . . . . ?
C17 P1 C12 C11 61.9(3) . . . . ?
C13 P1 C12 C11 -60.3(3) . . . . ?
Au1 P1 C12 C11 178.4(2) . . . . ?
C17 P1 C12 C7 -115.5(3) . . . . ?
C13 P1 C12 C7 122.3(2) . . . . ?
Au1 P1 C12 C7 1.0(3) . . . . ?
C12 P1 C13 C15 67.5(3) . . . . ?
C17 P1 C13 C15 -47.8(3) . . . . ?
Au1 P1 C13 C15 -167.4(3) . . . . ?
C12 P1 C13 C14 -54.1(2) . . . . ?
C17 P1 C13 C14 -169.4(2) . . . . ?
Au1 P1 C13 C14 71.0(2) . . . . ?
C12 P1 C13 C16 -168.5(2) . . . . ?
C17 P1 C13 C16 76.2(3) . . . . ?
Au1 P1 C13 C16 -43.4(3) . . . . ?
C12 P1 C17 C20 65.5(2) . . . . ?
C13 P1 C17 C20 -178.3(2) . . . . ?
Au1 P1 C17 C20 -57.0(2) . . . . ?
C12 P1 C17 C18 -54.4(3) . . . . ?
C13 P1 C17 C18 61.7(3) . . . . ?
Au1 P1 C17 C18 -177.0(2) . . . . ?
C12 P1 C17 C19 -178.0(2) . . . . ?
C13 P1 C17 C19 -61.8(3) . . . . ?
Au1 P1 C17 C19 59.5(2) . . . . ?
Au1 S1 C21 N1X -166.6(2) . . . . ?
Au1 S1 C21 N1 -166.6(2) . . . . ?
Au1 S1 C21 S2 13.62(18) . . . . ?
S2 C21 N1 C22 173.0(3) . . . . ?
S1 C21 N1 C22 -6.7(5) . . . . ?
S2 C21 N1 C25 -5.1(4) . . . . ?
S1 C21 N1 C25 175.1(2) . . . . ?
C21 N1 C22 C24 71.5(9) . . . . ?
C25 N1 C22 C24 -110.3(8) . . . . ?
C21 N1 C22 C23 -60.5(6) . . . . ?
C25 N1 C22 C23 117.7(4) . . . . ?
C21 N1 C25 C26 102.7(7) . . . . ?
C22 N1 C25 C26 -75.7(8) . . . . ?
C21 N1 C25 C27 -129.5(4) . . . . ?
C22 N1 C25 C27 52.0(5) . . . . ?
S2 C21 N1X C25X -4.3(10) . . . . ?
S1 C21 N1X C25X 176.0(9) . . . . ?
S2 C21 N1X C22X 172.1(4) . . . . ?
S1 C21 N1X C22X -7.6(5) . . . . ?
C21 N1X C22X C24X 98.8(16) . . . . ?
C25X N1X C22X C24X -83.2(17) . . . . ?
C21 N1X C22X C23X -122.0(10) . . . . ?
C25X N1X C22X C23X 56.0(12) . . . . ?
C21 N1X C25X C26X 59(2) . . . . ?
C22X N1X C25X C26X -118(2) . . . . ?
C21 N1X C25X C27X -62.6(13) . . . . ?
C22X N1X C25X C27X 121.0(9) . . . . ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.128

