# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2096907'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46.50 Au2 Cl F3 N4.50 O3 P S'
_chemical_formula_weight         1115.67

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.823(3)
_cell_length_b                   14.089(4)
_cell_length_c                   14.374(4)
_cell_angle_alpha                109.804(3)
_cell_angle_beta                 103.208(4)
_cell_angle_gamma                90.001(4)
_cell_volume                     2185.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    6.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.230718
_exptl_absorpt_correction_T_max  0.745665
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13171
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         30.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13171
_reflns_number_gt                8771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          
'Refined as a 2-component perfect twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13171
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2063
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.231
_refine_ls_shift/su_mean         0.011

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
C1 C 0.7664(12) 0.3938(8) 0.5377(9) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.7825(15) 0.2583(8) 0.5925(9) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.782396 0.192178 0.591997 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8032(14) 0.3410(9) 0.6747(9) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.820873 0.343825 0.742122 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6995(13) 0.6186(8) 0.3278(9) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.685162 0.563158 0.267485 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7420(17) 0.7112(9) 0.4906(9) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.765001 0.729714 0.561132 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7171(15) 0.7754(8) 0.4359(9) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.714893 0.845211 0.462946 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6671(13) 0.7544(7) 0.2492(9) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.5510(13) 0.7596(10) 0.2063(11) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.5242(15) 0.7925(12) 0.1282(13) 0.060(4) Uani 1 1 d . . . . .
H9 H 0.446342 0.798839 0.101491 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6081(16) 0.8179(10) 0.0849(11) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.7235(16) 0.8113(13) 0.1298(14) 0.066(5) Uani 1 1 d . . . . .
H11 H 0.781187 0.828586 0.102560 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7582(14) 0.7797(12) 0.2153(13) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.8822(15) 0.7768(18) 0.2637(15) 0.086(6) Uani 1 1 d . . . . .
H13A H 0.887367 0.753408 0.319836 0.128 Uiso 1 1 calc R U . . .
H13B H 0.918520 0.731552 0.214601 0.128 Uiso 1 1 calc R U . . .
H13C H 0.921195 0.843471 0.287967 0.128 Uiso 1 1 calc R U . . .
C14 C 0.578(2) 0.8576(15) -0.0032(13) 0.084(6) Uani 1 1 d . . . . .
H14A H 0.647602 0.870491 -0.021725 0.125 Uiso 1 1 calc R U . . .
H14B H 0.525871 0.808018 -0.060586 0.125 Uiso 1 1 calc R U . . .
H14C H 0.540262 0.919180 0.017140 0.125 Uiso 1 1 calc R U . . .
C15 C 0.4593(17) 0.7377(15) 0.2602(17) 0.091(6) Uani 1 1 d . . . . .
H15A H 0.497074 0.714679 0.314317 0.136 Uiso 1 1 calc R U . . .
H15B H 0.423082 0.798493 0.287809 0.136 Uiso 1 1 calc R U . . .
H15C H 0.400979 0.686363 0.211814 0.136 Uiso 1 1 calc R U . . .
C16 C 0.5988(14) 0.1272(11) 0.3594(11) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.5449(14) 0.0777(14) 0.2481(14) 0.073(5) Uani 1 1 d . . . . .
H17A H 0.533655 0.128260 0.216572 0.109 Uiso 1 1 calc R U . . .
H17B H 0.595370 0.029999 0.217530 0.109 Uiso 1 1 calc R U . . .
H17C H 0.470937 0.043087 0.238705 0.109 Uiso 1 1 calc R U . . .
C18 C 0.504(2) 0.1985(16) 0.4045(16) 0.097(7) Uani 1 1 d . . . . .
H18A H 0.534050 0.232703 0.476445 0.146 Uiso 1 1 calc R U . . .
H18B H 0.488308 0.247609 0.371415 0.146 Uiso 1 1 calc R U . . .
H18C H 0.433543 0.158001 0.392643 0.146 Uiso 1 1 calc R U . . .
C19 C 0.613(2) 0.0406(17) 0.402(2) 0.110(10) Uani 1 1 d . . . . .
H19A H 0.647318 0.067562 0.474137 0.164 Uiso 1 1 calc R U . . .
H19B H 0.537716 0.006538 0.390150 0.164 Uiso 1 1 calc R U . . .
H19C H 0.662148 -0.006549 0.368976 0.164 Uiso 1 1 calc R U . . .
C20 C 0.8607(13) 0.1437(12) 0.3613(12) 0.053(4) Uani 1 1 d . . . . .
C21 C 0.8463(17) 0.0840(15) 0.2522(13) 0.076(5) Uani 1 1 d . . . . .
H21A H 0.820154 0.125868 0.212284 0.114 Uiso 1 1 calc R U . . .
H21B H 0.919615 0.059743 0.240819 0.114 Uiso 1 1 calc R U . . .
H21C H 0.789773 0.027468 0.232556 0.114 Uiso 1 1 calc R U . . .
C22 C 0.9560(15) 0.2297(17) 0.386(2) 0.106(8) Uani 1 1 d . . . . .
H22A H 0.930310 0.270446 0.344707 0.160 Uiso 1 1 calc R U . . .
H22B H 0.970205 0.271106 0.456717 0.160 Uiso 1 1 calc R U . . .
H22C H 1.026539 0.201112 0.371944 0.160 Uiso 1 1 calc R U . . .
C23 C 0.902(2) 0.080(2) 0.4264(19) 0.115(10) Uani 1 1 d . . . . .
H23A H 0.910463 0.120586 0.496879 0.172 Uiso 1 1 calc R U . . .
H23B H 0.845552 0.023716 0.407821 0.172 Uiso 1 1 calc R U . . .
H23C H 0.975394 0.055992 0.416084 0.172 Uiso 1 1 calc R U . . .
C24 C 0.8146(15) 0.5292(8) 0.7029(9) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.9265(13) 0.5696(11) 0.7405(11) 0.052(4) Uani 1 1 d . . . . .
C26 C 0.952(2) 0.6733(14) 0.8055(13) 0.075(5) Uani 1 1 d . . . . .
H26 H 1.029240 0.701249 0.831498 0.090 Uiso 1 1 calc R U . . .
C27 C 0.866(3) 0.7291(11) 0.8281(12) 0.084(8) Uani 1 1 d . . . . .
C28 C 0.7523(19) 0.6878(12) 0.7864(13) 0.079(6) Uani 1 1 d . . . . .
H28 H 0.692857 0.730216 0.798118 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7200(15) 0.5806(12) 0.7246(12) 0.055(4) Uani 1 1 d . . . . .
C30 C 0.5981(15) 0.5377(16) 0.6851(15) 0.087(6) Uani 1 1 d . . . . .
H30A H 0.547988 0.588357 0.711095 0.130 Uiso 1 1 calc R U . . .
H30B H 0.578402 0.515419 0.611966 0.130 Uiso 1 1 calc R U . . .
H30C H 0.588254 0.481150 0.706319 0.130 Uiso 1 1 calc R U . . .
C31 C 1.034(2) 0.5095(18) 0.7122(19) 0.104(7) Uani 1 1 d . . . . .
H31A H 1.105187 0.552517 0.747332 0.156 Uiso 1 1 calc R U . . .
H31B H 1.036886 0.450913 0.732212 0.156 Uiso 1 1 calc R U . . .
H31C H 1.026572 0.488646 0.640009 0.156 Uiso 1 1 calc R U . . .
C32 C 0.886(2) 0.8426(11) 0.8971(15) 0.086(6) Uani 1 1 d . . . . .
H32A H 0.812445 0.868927 0.903914 0.129 Uiso 1 1 calc R U . . .
H32B H 0.933561 0.849047 0.963104 0.129 Uiso 1 1 calc R U . . .
H32C H 0.924958 0.879879 0.866819 0.129 Uiso 1 1 calc R U . . .
C33 C 0.8313(19) 1.0971(11) 0.8212(15) 0.075(5) Uani 1 1 d . . . . .
Au1 Au 0.74495(5) 0.49220(3) 0.46733(3) 0.03444(13) Uani 1 1 d . . . . .
Au2 Au 0.68900(5) 0.30220(3) 0.27556(3) 0.03853(14) Uani 1 1 d . . . . .
Cl Cl 0.6472(5) 0.3748(2) 0.1527(2) 0.0639(10) Uani 1 1 d . . . . .
F1 F 0.7665(16) 1.0811(14) 0.8778(10) 0.132(6) Uani 1 1 d . . . . .
F2 F 0.9406(12) 1.0819(9) 0.8623(10) 0.103(4) Uani 1 1 d . . . . .
F3 F 0.8364(17) 1.1968(7) 0.8344(11) 0.122(5) Uani 1 1 d . . . . .
N1 N 0.7602(10) 0.2876(7) 0.5044(7) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.7932(10) 0.4236(7) 0.6407(7) 0.0388(19) Uani 1 1 d . . . . .
N3 N 0.7263(12) 0.6145(7) 0.4206(7) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.6962(11) 0.7183(6) 0.3353(7) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.7971(16) 0.9186(7) 0.6894(9) 0.072(3) Uani 1 1 d . . . . .
O2 O 0.6690(11) 1.0429(11) 0.6603(11) 0.083(4) Uani 1 1 d . . . . .
O3 O 0.8708(12) 1.0544(12) 0.6435(11) 0.084(4) Uani 1 1 d . . . . .
P P 0.7266(3) 0.2103(2) 0.3777(2) 0.0381(6) Uani 1 1 d . . . . .
S S 0.7882(4) 1.0200(3) 0.6901(3) 0.0514(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.354(15) . ?
C1 N1 1.405(14) . ?
C1 Au1 1.960(10) . ?
C2 C3 1.323(16) . ?
C2 N1 1.429(13) . ?
C2 H2 0.9300 . ?
C3 N2 1.402(14) . ?
C3 H3 0.9300 . ?
C4 N3 1.318(14) . ?
C4 N4 1.373(13) . ?
C4 H4 0.9300 . ?
C5 N3 1.374(15) . ?
C5 C6 1.378(15) . ?
C5 H5 0.9300 . ?
C6 N4 1.360(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(2) . ?
C7 C12 1.371(19) . ?
C7 N4 1.464(14) . ?
C8 C9 1.329(19) . ?
C8 C15 1.56(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 C14 1.52(2) . ?
C11 C12 1.42(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.48(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.49(2) . ?
C16 C19 1.54(2) . ?
C16 C18 1.60(3) . ?
C16 P 1.826(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C23 1.51(2) . ?
C20 C21 1.48(2) . ?
C20 C22 1.55(2) . ?
C20 P 1.864(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.37(2) . ?
C24 C25 1.35(2) . ?
C24 N2 1.439(14) . ?
C25 C26 1.43(2) . ?
C25 C31 1.59(3) . ?
C26 C27 1.32(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.38(3) . ?
C27 C32 1.55(2) . ?
C28 C29 1.47(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.47(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 F1 1.31(3) . ?
C33 F2 1.34(2) . ?
C33 F3 1.352(19) . ?
C33 S 1.779(18) . ?
Au1 N3 2.047(9) . ?
Au1 Au2 3.0609(8) . ?
Au2 P 2.240(3) . ?
Au2 Cl 2.288(3) . ?
N1 P 1.728(10) . ?
O1 S 1.429(11) . ?
O2 S 1.445(13) . ?
O3 S 1.468(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 104.7(9) . . ?
N2 C1 Au1 121.6(8) . . ?
N1 C1 Au1 133.8(9) . . ?
C3 C2 N1 108.7(9) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 106.7(10) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N3 C4 N4 108.6(10) . . ?
N3 C4 H4 125.7 . . ?
N4 C4 H4 125.7 . . ?
N3 C5 C6 106.6(10) . . ?
N3 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
N4 C6 C5 107.7(10) . . ?
N4 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
C8 C7 C12 124.2(12) . . ?
C8 C7 N4 118.7(12) . . ?
C12 C7 N4 117.1(13) . . ?
C9 C8 C7 118.9(14) . . ?
C9 C8 C15 123.2(15) . . ?
C7 C8 C15 117.6(13) . . ?
C8 C9 C10 122.5(15) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 116.7(13) . . ?
C9 C10 C14 122.5(16) . . ?
C11 C10 C14 120.6(16) . . ?
C12 C11 C10 123.5(15) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C7 114.1(15) . . ?
C11 C12 C13 122.2(14) . . ?
C7 C12 C13 123.7(14) . . ?
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 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 105.3(15) . . ?
C17 C16 C18 105.5(14) . . ?
C19 C16 C18 109.5(17) . . ?
C17 C16 P 109.5(12) . . ?
C19 C16 P 119.4(12) . . ?
C18 C16 P 106.8(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.4 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 111.0(16) . . ?
C23 C20 C22 109.1(17) . . ?
C21 C20 C22 105.4(16) . . ?
C23 C20 P 117.6(13) . . ?
C21 C20 P 108.7(11) . . ?
C22 C20 P 104.2(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 124.3(12) . . ?
C29 C24 N2 117.4(14) . . ?
C25 C24 N2 118.2(14) . . ?
C24 C25 C26 120.2(17) . . ?
C24 C25 C31 123.5(14) . . ?
C26 C25 C31 116.2(16) . . ?
C27 C26 C25 119.3(19) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119.8(14) . . ?
C26 C27 C32 123(2) . . ?
C28 C27 C32 117(2) . . ?
C27 C28 C29 123.5(15) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C24 C29 C28 112.4(15) . . ?
C24 C29 C30 125.1(14) . . ?
C28 C29 C30 122.3(16) . . ?
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 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.4 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 C33 F2 106.4(18) . . ?
F1 C33 F3 108.4(18) . . ?
F2 C33 F3 104.1(16) . . ?
F1 C33 S 114.9(14) . . ?
F2 C33 S 110.4(14) . . ?
F3 C33 S 111.9(14) . . ?
C1 Au1 N3 169.3(4) . . ?
C1 Au1 Au2 83.4(4) . . ?
N3 Au1 Au2 107.2(3) . . ?
P Au2 Cl 171.96(12) . . ?
P Au2 Au1 87.90(8) . . ?
Cl Au2 Au1 100.12(9) . . ?
C1 N1 C2 107.9(9) . . ?
C1 N1 P 123.9(8) . . ?
C2 N1 P 128.2(7) . . ?
C1 N2 C3 112.0(9) . . ?
C1 N2 C24 121.0(9) . . ?
C3 N2 C24 126.9(10) . . ?
C5 N3 C4 109.3(9) . . ?
C5 N3 Au1 120.6(7) . . ?
C4 N3 Au1 130.1(7) . . ?
C6 N4 C4 107.6(9) . . ?
C6 N4 C7 126.9(9) . . ?
C4 N4 C7 125.4(9) . . ?
N1 P C16 106.2(6) . . ?
N1 P C20 104.2(7) . . ?
C16 P C20 114.2(7) . . ?
N1 P Au2 110.9(3) . . ?
C16 P Au2 110.9(5) . . ?
C20 P Au2 110.0(5) . . ?
O1 S O2 112.9(10) . . ?
O1 S O3 114.9(10) . . ?
O2 S O3 115.4(8) . . ?
O1 S C33 104.6(7) . . ?
O2 S C33 102.7(10) . . ?
O3 S C33 104.3(10) . . ?

_refine_diff_density_max         8.788
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.334



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2096909'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H41 Au2 Cl F3 N2 O3 P S2'
_chemical_formula_weight         987.06

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.2967(7)
_cell_length_b                   11.1412(10)
_cell_length_c                   28.607(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.336(3)
_cell_angle_gamma                90
_cell_volume                     3279.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4
_cell_measurement_theta_max      19

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    9.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63472
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9944
_reflns_number_gt                9405
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0257P)²+5.4829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9944
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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
C1 C 0.7265(3) 0.3574(3) 0.63895(9) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.6817(3) 0.3648(4) 0.55370(10) 0.0397(7) Uani 1 1 d . . . . .
H2A H 0.6046 0.3838 0.5332 0.048 Uiso 1 1 calc R U . . .
H2B H 0.7232 0.2920 0.5413 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7764(3) 0.4683(4) 0.55325(11) 0.0449(9) Uani 1 1 d . . . . .
H3A H 0.8037 0.4832 0.5210 0.054 Uiso 1 1 calc R U . . .
H3B H 0.7350 0.5421 0.5649 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8922(3) 0.4358(4) 0.58433(10) 0.0402(8) Uani 1 1 d . . . . .
H4A H 0.9417 0.3702 0.5700 0.048 Uiso 1 1 calc R U . . .
H4B H 0.9503 0.5061 0.5885 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9416(3) 0.4061(3) 0.66853(9) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.9636(3) 0.5179(3) 0.68908(10) 0.0310(6) Uani 1 1 d . . . . .
C7 C 1.0614(3) 0.5268(3) 0.72387(11) 0.0364(6) Uani 1 1 d . . . . .
H7 H 1.0773 0.6021 0.7386 0.044 Uiso 1 1 calc R U . . .
C8 C 1.1366(3) 0.4281(3) 0.73769(11) 0.0366(7) Uani 1 1 d . . . . .
C9 C 1.1124(3) 0.3184(3) 0.71599(11) 0.0354(6) Uani 1 1 d . . . . .
H9 H 1.1632 0.2507 0.7252 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0153(3) 0.3052(3) 0.68097(10) 0.0299(5) Uani 1 1 d . . . . .
C11 C 0.8835(4) 0.6262(3) 0.67462(13) 0.0437(8) Uani 1 1 d . . . . .
H11A H 0.8994 0.6463 0.6420 0.065 Uiso 1 1 calc R U . . .
H11B H 0.9081 0.6944 0.6948 0.065 Uiso 1 1 calc R U . . .
H11C H 0.7911 0.6082 0.6777 0.065 Uiso 1 1 calc R U . . .
C12 C 1.2439(4) 0.4411(5) 0.77509(14) 0.0550(10) Uani 1 1 d . . . . .
H12A H 1.2672 0.5260 0.7786 0.083 Uiso 1 1 calc R U . . .
H12B H 1.3202 0.3954 0.7660 0.083 Uiso 1 1 calc R U . . .
H12C H 1.2138 0.4105 0.8049 0.083 Uiso 1 1 calc R U . . .
C13 C 0.9930(4) 0.1861(3) 0.65672(13) 0.0432(8) Uani 1 1 d . . . . .
H13A H 1.0616 0.1297 0.6668 0.065 Uiso 1 1 calc R U . . .
H13B H 0.9948 0.1975 0.6228 0.065 Uiso 1 1 calc R U . . .
H13C H 0.9083 0.1539 0.6648 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4432(4) 0.1765(4) 0.56527(13) 0.0482(9) Uani 1 1 d . . . . .
C15 C 0.5551(6) 0.0852(4) 0.57070(18) 0.0701(14) Uani 1 1 d . . . . .
H15A H 0.5325 0.0124 0.5529 0.105 Uiso 1 1 calc R U . . .
H15B H 0.5695 0.0648 0.6038 0.105 Uiso 1 1 calc R U . . .
H15C H 0.6346 0.1202 0.5588 0.105 Uiso 1 1 calc R U . . .
C16 C 0.3168(5) 0.1135(4) 0.57960(16) 0.0601(11) Uani 1 1 d . . . . .
H16A H 0.3041 0.0398 0.5613 0.090 Uiso 1 1 calc R U . . .
H16B H 0.2427 0.1674 0.5736 0.090 Uiso 1 1 calc R U . . .
H16C H 0.3235 0.0936 0.6130 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4239(5) 0.2156(5) 0.51371(13) 0.0636(13) Uani 1 1 d . . . . .
H17A H 0.5073 0.2414 0.5018 0.095 Uiso 1 1 calc R U . . .
H17B H 0.3619 0.2823 0.5115 0.095 Uiso 1 1 calc R U . . .
H17C H 0.3901 0.1479 0.4950 0.095 Uiso 1 1 calc R U . . .
C18 C 0.3831(3) 0.4366(3) 0.60248(9) 0.0287(5) Uani 1 1 d . . . . .
C19 C 0.4091(4) 0.5091(3) 0.64741(12) 0.0425(8) Uani 1 1 d . . . . .
H19A H 0.3596 0.5842 0.6456 0.064 Uiso 1 1 calc R U . . .
H19B H 0.5021 0.5273 0.6510 0.064 Uiso 1 1 calc R U . . .
H19C H 0.3823 0.4622 0.6743 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4166(3) 0.5162(3) 0.56076(11) 0.0407(7) Uani 1 1 d . . . . .
H20A H 0.3588 0.5861 0.5594 0.061 Uiso 1 1 calc R U . . .
H20B H 0.4054 0.4701 0.5317 0.061 Uiso 1 1 calc R U . . .
H20C H 0.5070 0.5432 0.5645 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2387(3) 0.4047(4) 0.59851(14) 0.0469(8) Uani 1 1 d . . . . .
H21A H 0.2176 0.3503 0.6240 0.070 Uiso 1 1 calc R U . . .
H21B H 0.2193 0.3651 0.5684 0.070 Uiso 1 1 calc R U . . .
H21C H 0.1868 0.4780 0.6005 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5771(4) 0.3362(3) 0.81909(12) 0.0390(7) Uani 1 1 d . . . . .
H22A H 0.5975 0.3314 0.8528 0.058 Uiso 1 1 calc R U . . .
H22B H 0.5014 0.2858 0.8111 0.058 Uiso 1 1 calc R U . . .
H22C H 0.5577 0.4196 0.8105 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8336(4) 0.3934(4) 0.80824(13) 0.0489(9) Uani 1 1 d . . . . .
H23A H 0.8019 0.4745 0.8010 0.073 Uiso 1 1 calc R U . . .
H23B H 0.9153 0.3797 0.7927 0.073 Uiso 1 1 calc R U . . .
H23C H 0.8482 0.3851 0.8421 0.073 Uiso 1 1 calc R U . . .
C24 C 0.0337(8) 0.1390(7) 0.4442(2) 0.093(2) Uani 1 1 d . . . . .
Au1 Au 0.69701(2) 0.32599(2) 0.70821(2) 0.02398(3) Uani 1 1 d . . . . .
Au2 Au 0.45262(2) 0.21358(2) 0.68052(2) 0.02633(3) Uani 1 1 d . . . . .
F1 F -0.0137(6) 0.0409(4) 0.42283(19) 0.1382(18) Uani 1 1 d . . . . .
F2 F 0.0807(6) 0.1076(7) 0.4849(2) 0.199(4) Uani 1 1 d . . . . .
F3 F 0.1283(6) 0.1850(6) 0.4213(3) 0.191(4) Uani 1 1 d . . . . .
N1 N 0.6398(2) 0.3410(2) 0.60237(8) 0.0273(5) Uani 1 1 d . . . . .
N2 N 0.8456(2) 0.3966(2) 0.63034(8) 0.0286(5) Uani 1 1 d . . . . .
O1 O -0.0394(10) 0.3450(6) 0.4755(2) 0.174(4) Uani 1 1 d . . . . .
O2 O -0.1986(8) 0.1855(5) 0.4728(3) 0.156(3) Uani 1 1 d . . . . .
O3 O -0.1285(7) 0.2794(5) 0.40200(17) 0.132(2) Uani 1 1 d . . . . .
P1 P 0.48078(7) 0.29692(7) 0.61002(2) 0.02560(13) Uani 1 1 d . . . . .
S1 S -0.1025(2) 0.24523(14) 0.44920(5) 0.0870(5) Uani 1 1 d . . . . .
S2 S 0.71411(8) 0.28462(7) 0.78768(2) 0.03089(14) Uani 1 1 d . . . . .
Cl1 Cl 0.40849(8) 0.11397(7) 0.74843(3) 0.03690(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.334(4) . ?
C1 N1 1.360(3) . ?
C1 Au1 2.047(3) . ?
C2 N1 1.498(4) . ?
C2 C3 1.511(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.502(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.485(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.392(4) . ?
C5 C10 1.394(4) . ?
C5 N2 1.448(3) . ?
C6 C7 1.390(4) . ?
C6 C11 1.509(4) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C12 1.513(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C13 1.510(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.540(7) . ?
C14 C17 1.543(6) . ?
C14 C16 1.549(6) . ?
C14 P1 1.884(3) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.528(4) . ?
C18 C19 1.532(4) . ?
C18 C20 1.537(4) . ?
C18 P1 1.861(3) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 S2 1.797(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 S2 1.808(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 F2 1.289(7) . ?
C24 F3 1.302(9) . ?
C24 F1 1.335(9) . ?
C24 S1 1.845(8) . ?
Au1 S2 2.3194(7) . ?
Au1 Au2 2.8924(2) . ?
Au2 P1 2.2497(7) . ?
Au2 Cl1 2.2989(7) . ?
N1 P1 1.732(2) . ?
O1 S1 1.479(6) . ?
O2 S1 1.390(6) . ?
O3 S1 1.418(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 118.8(2) . . ?
N2 C1 Au1 114.10(19) . . ?
N1 C1 Au1 127.1(2) . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 108.6(2) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 C10 122.4(3) . . ?
C6 C5 N2 118.6(3) . . ?
C10 C5 N2 118.8(3) . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 C11 120.7(3) . . ?
C5 C6 C11 121.5(3) . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 C12 120.9(3) . . ?
C7 C8 C12 120.4(3) . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 117.7(3) . . ?
C9 C10 C13 120.9(3) . . ?
C5 C10 C13 121.3(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C17 110.5(4) . . ?
C15 C14 C16 107.9(4) . . ?
C17 C14 C16 107.7(4) . . ?
C15 C14 P1 105.7(3) . . ?
C17 C14 P1 117.6(3) . . ?
C16 C14 P1 107.1(3) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 108.8(3) . . ?
C21 C18 C20 109.0(3) . . ?
C19 C18 C20 108.1(3) . . ?
C21 C18 P1 109.5(2) . . ?
C19 C18 P1 105.6(2) . . ?
C20 C18 P1 115.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F2 C24 F3 107.4(7) . . ?
F2 C24 F1 108.0(6) . . ?
F3 C24 F1 111.0(8) . . ?
F2 C24 S1 111.3(6) . . ?
F3 C24 S1 111.9(5) . . ?
F1 C24 S1 107.2(5) . . ?
C1 Au1 S2 167.04(8) . . ?
C1 Au1 Au2 88.31(8) . . ?
S2 Au1 Au2 102.29(2) . . ?
P1 Au2 Cl1 173.73(3) . . ?
P1 Au2 Au1 85.660(19) . . ?
Cl1 Au2 Au1 100.21(2) . . ?
C1 N1 C2 119.1(2) . . ?
C1 N1 P1 122.37(19) . . ?
C2 N1 P1 118.50(19) . . ?
C1 N2 C5 119.3(2) . . ?
C1 N2 C4 126.3(2) . . ?
C5 N2 C4 114.3(2) . . ?
N1 P1 C18 104.91(13) . . ?
N1 P1 C14 106.57(16) . . ?
C18 P1 C14 114.98(17) . . ?
N1 P1 Au2 112.79(8) . . ?
C18 P1 Au2 111.11(9) . . ?
C14 P1 Au2 106.54(13) . . ?
O2 S1 O3 118.8(5) . . ?
O2 S1 O1 114.8(4) . . ?
O3 S1 O1 110.2(4) . . ?
O2 S1 C24 106.8(4) . . ?
O3 S1 C24 102.3(3) . . ?
O1 S1 C24 101.6(5) . . ?
C22 S2 C23 99.22(19) . . ?
C22 S2 Au1 113.37(12) . . ?
C23 S2 Au1 102.06(13) . . ?

_refine_diff_density_max         1.747
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2096908'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H64 Au2 F6 N6 O6 P2 S2'
_chemical_formula_weight         1382.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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                   22.6598(8)
_cell_length_b                   9.4901(3)
_cell_length_c                   26.2429(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.3000(10)
_cell_angle_gamma                90
_cell_volume                     5183.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      19

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    5.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2988
_exptl_absorpt_correction_T_max  0.7333
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28638
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         26.794
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5519
_reflns_number_gt                4264
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0826P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5519
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_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
C1 C 0.4861(6) 0.2768(13) 0.9352(4) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.4627 0.3596 0.9233 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5363(7) 0.2698(17) 0.9859(5) 0.064(4) Uani 1 1 d . . . . .
H2 H 0.5460 0.3499 1.0082 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5729(7) 0.1524(17) 1.0058(6) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.6065 0.1508 1.0406 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5574(6) 0.0348(16) 0.9711(5) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.5821 -0.0464 0.9827 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5055(5) 0.0355(12) 0.9190(4) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.4948 -0.0446 0.8968 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4710(5) 0.1587(10) 0.9020(4) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.3536(5) 0.1603(13) 0.8539(4) 0.046(3) Uani 1 1 d . . . . .
H7A H 0.3431 0.2538 0.8627 0.055 Uiso 1 1 calc R U . . .
H7B H 0.3560 0.0972 0.8837 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3027(5) 0.1108(13) 0.8003(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.3085 0.0117 0.7945 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2604 0.1234 0.8007 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3089(5) 0.1976(11) 0.7548(4) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.2754 0.1721 0.7194 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3043 0.2967 0.7614 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4255(5) 0.1647(9) 0.8015(4) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.3443(5) -0.0302(10) 0.6651(4) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.3916(7) -0.1336(12) 0.7063(6) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.3730 -0.2262 0.7006 0.101 Uiso 1 1 calc R U . . .
H12B H 0.4006 -0.1036 0.7435 0.101 Uiso 1 1 calc R U . . .
H12C H 0.4308 -0.1358 0.7004 0.101 Uiso 1 1 calc R U . . .
C13 C 0.2771(6) -0.0619(14) 0.6634(5) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.2469 0.0046 0.6395 0.090 Uiso 1 1 calc R U . . .
H13B H 0.2779 -0.0546 0.7002 0.090 Uiso 1 1 calc R U . . .
H13C H 0.2646 -0.1556 0.6496 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3447(7) -0.0589(15) 0.6087(5) 0.065(4) Uani 1 1 d . . . . .
H14A H 0.3426 -0.1587 0.6022 0.097 Uiso 1 1 calc R U . . .
H14B H 0.3835 -0.0221 0.6072 0.097 Uiso 1 1 calc R U . . .
H14C H 0.3083 -0.0143 0.5807 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3311(5) 0.2992(11) 0.6421(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.3573(7) 0.4310(12) 0.6754(5) 0.061(4) Uani 1 1 d . . . . .
H16A H 0.3391 0.5121 0.6528 0.092 Uiso 1 1 calc R U . . .
H16B H 0.4032 0.4328 0.6875 0.092 Uiso 1 1 calc R U . . .
H16C H 0.3462 0.4319 0.7072 0.092 Uiso 1 1 calc R U . . .
C17 C 0.3500(7) 0.2973(15) 0.5921(5) 0.062(4) Uani 1 1 d . . . . .
H17A H 0.3460 0.2032 0.5777 0.093 Uiso 1 1 calc R U . . .
H17B H 0.3937 0.3282 0.6035 0.093 Uiso 1 1 calc R U . . .
H17C H 0.3222 0.3592 0.5639 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2579(5) 0.2965(15) 0.6216(5) 0.062(4) Uani 1 1 d . . . . .
H18A H 0.2406 0.3841 0.6035 0.094 Uiso 1 1 calc R U . . .
H18B H 0.2460 0.2834 0.6526 0.094 Uiso 1 1 calc R U . . .
H18C H 0.2411 0.2203 0.5958 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5350(6) 0.6155(15) 0.6569(6) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.1523(10) 0.134(2) 0.0088(8) 0.105(6) Uani 1 1 d . . . . .
H20A H 0.1625 0.0940 -0.0204 0.158 Uiso 1 1 calc R U . . .
H20B H 0.1075 0.1577 -0.0054 0.158 Uiso 1 1 calc R U . . .
H20C H 0.1619 0.0673 0.0384 0.158 Uiso 1 1 calc R U . . .
C21 C 0.1881(8) 0.253(2) 0.0283(6) 0.071(4) Uani 1 1 d . . . . .
N1 N 0.3733(4) 0.1719(8) 0.7533(3) 0.0277(17) Uani 1 1 d . . . . .
N2 N 0.4169(4) 0.1632(8) 0.8484(3) 0.0298(18) Uani 1 1 d . . . . .
N3 N 0.2174(10) 0.3505(17) 0.0440(7) 0.100(5) Uani 1 1 d . . . . .
O1 O 0.6144(5) 0.5589(11) 0.6124(4) 0.076(3) Uani 1 1 d . . . . .
O2 O 0.6553(5) 0.5957(18) 0.7107(5) 0.115(5) Uani 1 1 d . . . . .
O3 O 0.6201(7) 0.7854(12) 0.6532(6) 0.114(5) Uani 1 1 d . . . . .
F1 F 0.5219(6) 0.6966(14) 0.6907(6) 0.139(5) Uani 1 1 d . . . . .
F2 F 0.4900(5) 0.6412(14) 0.6101(6) 0.146(6) Uani 1 1 d . . . . .
F3 F 0.5233(5) 0.4868(9) 0.6647(5) 0.108(3) Uani 1 1 d . . . . .
P1 P 0.37733(11) 0.1492(2) 0.68849(9) 0.0232(5) Uani 1 1 d . . . . .
S1 S 0.61532(14) 0.6396(3) 0.65901(12) 0.0454(7) Uani 1 1 d . . . . .
Au Au 0.48105(2) 0.15566(3) 0.69323(2) 0.02298(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(16) . ?
C1 C6 1.377(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(14) . ?
C5 H5 0.9300 . ?
C6 N2 1.455(13) . ?
C7 N2 1.497(13) . ?
C7 C8 1.500(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.501(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.493(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.322(12) . ?
C10 N1 1.349(13) . ?
C10 Au 2.068(10) 2_656 ?
C11 C14 1.510(14) . ?
C11 C13 1.535(14) . ?
C11 C12 1.538(16) . ?
C11 P1 1.864(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.529(14) . ?
C15 C17 1.534(15) . ?
C15 C16 1.507(15) . ?
C15 P1 1.896(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 F2 1.272(17) . ?
C19 F1 1.293(15) . ?
C19 F3 1.283(15) . ?
C19 S1 1.813(13) . ?
C20 C21 1.37(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.12(2) . ?
N1 P1 1.754(8) . ?
O1 S1 1.437(9) . ?
O2 S1 1.365(10) . ?
O3 S1 1.401(11) . ?
P1 Au 2.305(2) . ?
Au C10 2.068(10) 2_656 ?
Au Au 2.7553(6) 2_656 ?

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
C2 C1 C6 118.6(12) . . ?
C2 C1 H1 120.7 . . ?
C6 C1 H1 120.7 . . ?
C1 C2 C3 123.8(14) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 116.5(13) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C3 C4 C5 121.9(12) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 117.9(11) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C1 C6 C5 121.2(10) . . ?
C1 C6 N2 119.4(9) . . ?
C5 C6 N2 119.4(8) . . ?
N2 C7 C8 109.1(8) . . ?
N2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C7 107.1(9) . . ?
C9 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N1 C9 C8 109.4(8) . . ?
N1 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 N1 118.4(9) . . ?
N2 C10 Au 117.5(8) . 2_656 ?
N1 C10 Au 124.1(7) . 2_656 ?
C14 C11 C13 109.1(9) . . ?
C14 C11 C12 107.5(10) . . ?
C13 C11 C12 107.6(10) . . ?
C14 C11 P1 109.3(7) . . ?
C13 C11 P1 117.0(8) . . ?
C12 C11 P1 105.9(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 109.3(10) . . ?
C18 C15 C16 110.0(10) . . ?
C17 C15 C16 109.1(10) . . ?
C18 C15 P1 117.4(8) . . ?
C17 C15 P1 105.7(7) . . ?
C16 C15 P1 105.1(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C19 F1 103.5(14) . . ?
F2 C19 F3 101.5(12) . . ?
F1 C19 F3 109.9(13) . . ?
F2 C19 S1 114.6(12) . . ?
F1 C19 S1 113.8(9) . . ?
F3 C19 S1 112.6(10) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C20 180(2) . . ?
C10 N1 C9 119.2(8) . . ?
C10 N1 P1 122.6(7) . . ?
C9 N1 P1 118.1(6) . . ?
C10 N2 C6 121.5(9) . . ?
C10 N2 C7 126.1(9) . . ?
C6 N2 C7 112.3(7) . . ?
N1 P1 C11 105.3(4) . . ?
N1 P1 C15 107.7(4) . . ?
C11 P1 C15 115.2(4) . . ?
N1 P1 Au 112.8(3) . . ?
C11 P1 Au 108.1(3) . . ?
C15 P1 Au 107.9(3) . . ?
O2 S1 O3 111.1(9) . . ?
O2 S1 O1 117.6(9) . . ?
O3 S1 O1 114.2(7) . . ?
O2 S1 C19 104.8(7) . . ?
O3 S1 C19 103.9(7) . . ?
O1 S1 C19 103.3(6) . . ?
C10 Au P1 178.9(3) 2_656 . ?
C10 Au Au 93.1(3) 2_656 2_656 ?
P1 Au Au 86.18(6) . 2_656 ?

_refine_diff_density_max         1.167
_refine_diff_density_min         -4.518
_refine_diff_density_rms         0.422



