# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_20022_0m
_database_code_depnum_ccdc_archive 'CCDC 2091810'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;Indiana University
United States of America
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-31
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
davancra@iu.edu
vcarta@iu.edu
aflood@indiana.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 Au F N2 P, C2 F6 N O4 S2'
_chemical_formula_sum            'C33 H26 Au F7 N3 O4 P S2'
_chemical_formula_weight         953.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6133(4)
_cell_length_b                   14.6051(6)
_cell_length_c                   15.5136(8)
_cell_angle_alpha                62.663(2)
_cell_angle_beta                 79.227(2)
_cell_angle_gamma                82.934(2)
_cell_volume                     1701.53(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 
'vapor diffusion of dichloromethane into a diethyl ether solution'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker VENTURE D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9867
_reflns_number_total             10365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+2.8537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-O4 \\sim S2-O3A
 with sigma of 0.02
 S3-O3 \\sim S3-O4A
 with sigma of 0.02
 S2-C1A \\sim S3-C33
 with sigma of 0.02
 F6A-C33 \\sim F5A-C33 \\sim F7A-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F2A) = Uanis(F3) = Uanis(F3A) = Uanis(F4A) = Uanis(F2)
Uanis(F6) = Uanis(F7A) = Uanis(F7) = Uanis(F5A) = Uanis(F5) = Uanis(F6A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(C1A) = Uanis(C33)
Uanis(S4) = Uanis(S1)
Uanis(C32) = Uanis(C1B)
Uanis(S3) = Uanis(S2)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.5) F7(0.5) C33(0.5) F2A(0.5) C32(0.5) F3(0.5) F5A(0.5)
 F4(0.5) F6(0.5) F6A(0.5) F4A(0.5) F7A(0.5) F3A(0.5) F5(0.5) F2(0.5) N4(0.5)
 N3(0.5) O2(0.5) O1(0.5) O1A(0.5) O2A(0.5) O4A(0.5) O3(0.5) O4(0.5) O3A(0.5)
 C1A(0.5) S4(0.5) C1B(0.5) S2(0.5) S3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C31(H31), C16(H16), C25(H25), C1(H1), C17(H17), C19(H19), C21(H21),
 C6(H6), C27(H27), C8(H8), C9(H9), C22(H22), C24(H24), C30(H30), C12(H12),
 C23(H23), C18(H18), C29(H29), C28(H28), C3(H3), C2(H2), C11(H11)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.76127(2) 0.36916(2) 0.73436(2) 0.01768(3) Uani 1 1 d . . . . .
P1 P 0.65887(6) 0.21777(4) 0.84111(4) 0.01423(9) Uani 1 1 d . . . . .
S1 S 0.0665(3) 0.4158(3) 1.0104(3) 0.0230(4) Uani 0.5 1 d . . P A -1
F1 F 0.9426(2) 0.74126(12) 0.44277(12) 0.0426(4) Uani 1 1 d . . . . .
N1 N 0.8695(2) 0.51453(14) 0.66997(14) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.7461(2) 0.46603(14) 0.54335(13) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.8427(2) 0.10980(16) 0.74870(15) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.818839 0.167179 0.689889 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6263(2) 0.19962(15) 0.96646(15) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.7807(2) 0.10806(15) 0.83954(15) 0.0161(3) Uani 1 1 d . . . . .
C20 C 0.4665(2) 0.20603(14) 0.81583(14) 0.0147(3) Uani 1 1 d . . . . .
C31 C 0.7217(2) 0.24783(17) 0.99557(17) 0.0213(4) Uani 1 1 d . . . . .
H31 H 0.801925 0.291518 0.949246 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9389(3) 0.02817(18) 0.74413(18) 0.0232(4) Uani 1 1 d . . . . .
H16 H 0.981325 0.029958 0.682305 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3373(2) 0.26145(16) 0.84065(15) 0.0177(4) Uani 1 1 d . . . . .
H25 H 0.349628 0.299501 0.874624 0.021 Uiso 1 1 calc R U . . .
C1 C 0.9313(3) 0.54071(18) 0.72832(18) 0.0261(4) Uani 1 1 d . . . . .
H1 H 0.930422 0.492544 0.795339 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8711(3) 0.58196(16) 0.57433(16) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.9729(3) -0.05598(19) 0.82984(19) 0.0280(5) Uani 1 1 d . . . . .
H17 H 1.036929 -0.112477 0.826725 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8178(3) 0.02375(16) 0.92569(16) 0.0211(4) Uani 1 1 d . . . . .
H19 H 0.777859 0.022313 0.987653 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4467(3) 0.15029(18) 0.76641(18) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.533665 0.111335 0.750325 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9383(3) 0.67690(17) 0.53851(18) 0.0274(5) Uani 1 1 d . . . . .
C7 C 0.6791(3) 0.43803(16) 0.48225(15) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.8021(3) 0.55468(17) 0.51027(16) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.799095 0.603287 0.443737 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5083(3) 0.13633(17) 1.03484(15) 0.0218(4) Uani 1 1 d . . . . .
H27 H 0.443551 0.102946 1.015482 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6773(3) 0.49975(19) 0.38218(17) 0.0285(5) Uani 1 1 d . . . . .
H8 H 0.720266 0.566179 0.350964 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6129(3) 0.4643(2) 0.32818(17) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.612782 0.507051 0.259999 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3003(3) 0.1514(2) 0.7405(2) 0.0289(5) Uani 1 1 d . . . . .
H22 H 0.287799 0.114138 0.705774 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1906(2) 0.26108(17) 0.81573(16) 0.0206(4) Uani 1 1 d . . . . .
H24 H 0.102405 0.298197 0.833359 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6992(3) 0.23176(18) 1.09233(18) 0.0251(4) Uani 1 1 d . . . . .
H30 H 0.764970 0.263923 1.112305 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6121(3) 0.34225(17) 0.52654(16) 0.0229(4) Uani 1 1 d . . . . .
H12 H 0.610655 0.299961 0.594937 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5484(3) 0.36775(18) 0.37121(17) 0.0245(4) Uani 1 1 d . . . . .
F7 F 0.3621(4) 0.9602(3) 0.3781(2) 0.0374(3) Uani 0.5 1 d . . P B -1
C23 C 0.1730(3) 0.20653(19) 0.76515(17) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.072967 0.207090 0.747394 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9135(3) -0.05796(18) 0.92034(19) 0.0283(5) Uani 1 1 d . . . . .
H18 H 0.938396 -0.115407 0.978819 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7442(14) 0.9978(9) 0.5642(8) 0.0255(8) Uani 0.5 1 d D . P B -1
F2A F 0.4127(4) 0.3897(3) 0.9721(3) 0.0482(4) Uani 0.5 1 d . . P A -1
C32 C 0.272(2) 0.435(2) 1.015(2) 0.0310(15) Uani 0.5 1 d . . P A -1
C13 C 0.4839(3) 0.3298(2) 0.30996(19) 0.0323(5) Uani 1 1 d . . . . .
H13A H 0.435162 0.388026 0.257889 0.048 Uiso 1 1 calc R U . . .
H13B H 0.404408 0.278727 0.351626 0.048 Uiso 1 1 calc R U . . .
H13C H 0.570309 0.297939 0.280589 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5813(3) 0.16911(19) 1.15993(17) 0.0277(5) Uani 1 1 d . . . . .
H29 H 0.566296 0.158396 1.226092 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4850(3) 0.12191(19) 1.13090(16) 0.0281(5) Uani 1 1 d . . . . .
H28 H 0.403150 0.079706 1.177030 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0008(3) 0.70560(19) 0.5973(2) 0.0316(5) Uani 1 1 d . . . . .
H3 H 1.045202 0.771048 0.571885 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9967(3) 0.63584(19) 0.6943(2) 0.0310(5) Uani 1 1 d . . . . .
H2 H 1.038064 0.652407 0.737783 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5470(3) 0.30763(18) 0.47163(17) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.501039 0.242115 0.503135 0.031 Uiso 1 1 calc R U . . .
F3 F -0.3391(4) 0.6544(3) 0.9313(3) 0.0482(4) Uani 0.5 1 d . . P A -1
F5A F 0.7723(4) 1.0900(3) 0.5541(2) 0.0374(3) Uani 0.5 1 d D . P B -1
F4 F -0.2699(4) 0.5053(3) 0.9394(3) 0.0366(7) Uani 0.5 1 d . . P A -1
F6 F 0.2267(4) 1.1003(3) 0.3528(2) 0.0374(3) Uani 0.5 1 d . . P B -1
F6A F 0.8808(4) 0.9432(3) 0.5736(2) 0.0374(3) Uani 0.5 1 d D . P B -1
F4A F 0.3235(4) 0.5363(3) 0.9613(3) 0.0482(4) Uani 0.5 1 d . . P A -1
F7A F 0.6449(4) 0.9511(3) 0.6444(2) 0.0374(3) Uani 0.5 1 d D . P B -1
F3A F 0.3283(4) 0.4050(3) 1.1030(3) 0.0482(4) Uani 0.5 1 d . . P A -1
F5 F 0.1283(4) 0.9550(3) 0.4605(2) 0.0374(3) Uani 0.5 1 d . . P B -1
F2 F -0.3527(4) 0.5199(3) 1.0713(3) 0.0482(4) Uani 0.5 1 d . . P A -1
N4 N 0.5043(4) 1.0701(3) 0.4616(3) 0.0224(7) Uani 0.5 1 d . . P B -1
N3 N -0.0047(5) 0.4715(3) 1.0528(3) 0.0264(8) Uani 0.5 1 d . . P A -1
O2 O 0.1037(5) 0.4300(4) 0.9092(4) 0.0417(8) Uani 0.5 1 d . U P A -1
O1 O 0.0948(5) 0.2981(3) 1.0801(3) 0.0402(7) Uani 0.5 1 d . . P A -1
O1A O 0.0071(5) 0.6360(3) 0.8907(3) 0.0402(7) Uani 0.5 1 d . . P A -1
O2A O -0.0862(5) 0.6392(4) 1.0484(4) 0.0417(8) Uani 0.5 1 d . U P A -1
O4A O 0.7732(4) 1.0821(3) 0.3742(3) 0.0337(6) Uani 0.5 1 d D . P B -1
O3 O 0.6675(5) 0.9091(3) 0.4675(3) 0.0347(6) Uani 0.5 1 d D . P B -1
O4 O 0.3547(4) 0.9106(3) 0.5914(3) 0.0337(6) Uani 0.5 1 d D . P B -1
O3A O 0.2386(5) 1.0872(3) 0.5422(3) 0.0347(6) Uani 0.5 1 d D . P B -1
C1A C 0.2604(15) 1.0075(10) 0.4218(8) 0.0255(8) Uani 0.5 1 d D . P B -1
S4 S -0.1062(3) 0.5970(3) 0.9902(3) 0.0230(4) Uani 0.5 1 d . . P A -1
C1B C -0.301(2) 0.565(2) 0.985(2) 0.0310(15) Uani 0.5 1 d . . P A -1
S2 S 0.3431(4) 1.01571(19) 0.51852(15) 0.0223(3) Uani 0.5 1 d D . P B -1
S3 S 0.6686(4) 1.01179(19) 0.45512(15) 0.0223(3) Uani 0.5 1 d D . P B -1


_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 2.2316(5) . ?
Au1 N1 2.1367(17) . ?
P1 C26 1.809(2) . ?
P1 C14 1.811(2) . ?
P1 C20 1.818(2) . ?
S1 C32 1.849(17) . ?
S1 N3 1.300(5) . ?
S1 O2 1.462(6) . ?
S1 O1 1.572(5) . ?
F1 C4 1.340(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.351(3) . ?
N2 C7 1.420(3) . ?
N2 C6 1.274(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.401(3) . ?
C15 C16 1.387(3) . ?
C26 C31 1.396(3) . ?
C26 C27 1.393(3) . ?
C14 C19 1.399(3) . ?
C20 C25 1.395(3) . ?
C20 C21 1.391(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.463(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C4 C3 1.375(4) . ?
C7 C8 1.394(3) . ?
C7 C12 1.389(3) . ?
C6 H6 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C10 C13 1.508(3) . ?
C10 C11 1.392(3) . ?
F7 C1A 1.328(13) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C33 F5A 1.330(12) . ?
C33 F6A 1.329(12) . ?
C33 F7A 1.308(11) . ?
C33 S3 1.842(10) . ?
F2A C32 1.50(3) . ?
C32 F4A 1.40(3) . ?
C32 F3A 1.39(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.372(4) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
F3 C1B 1.23(3) . ?
F4 C1B 1.33(3) . ?
F6 C1A 1.325(13) . ?
F5 C1A 1.334(13) . ?
F2 C1B 1.21(3) . ?
N4 S2 1.583(5) . ?
N4 S3 1.571(5) . ?
N3 S4 1.832(5) . ?
O1A S4 1.557(6) . ?
O2A S4 1.349(6) . ?
O4A S3 1.436(4) . ?
O3 S3 1.423(5) . ?
O4 S2 1.434(4) . ?
O3A S2 1.426(5) . ?
C1A S2 1.833(10) . ?
S4 C1B 1.819(18) . ?

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
N1 Au1 P1 163.53(5) . . ?
C26 P1 Au1 112.98(7) . . ?
C26 P1 C14 106.69(9) . . ?
C26 P1 C20 105.51(9) . . ?
C14 P1 Au1 113.32(7) . . ?
C14 P1 C20 106.38(9) . . ?
C20 P1 Au1 111.40(6) . . ?
N3 S1 C32 98.0(10) . . ?
N3 S1 O2 135.2(4) . . ?
N3 S1 O1 115.9(4) . . ?
O2 S1 C32 93.0(10) . . ?
O2 S1 O1 107.8(3) . . ?
O1 S1 C32 87.8(9) . . ?
C1 N1 Au1 118.17(15) . . ?
C1 N1 C5 119.45(19) . . ?
C5 N1 Au1 122.31(14) . . ?
C6 N2 C7 121.11(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C31 C26 P1 119.90(16) . . ?
C27 C26 P1 120.50(15) . . ?
C27 C26 C31 119.59(19) . . ?
C15 C14 P1 118.49(15) . . ?
C19 C14 P1 122.08(16) . . ?
C19 C14 C15 119.41(19) . . ?
C25 C20 P1 118.20(15) . . ?
C21 C20 P1 122.22(16) . . ?
C21 C20 C25 119.39(18) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.10(19) . . ?
C24 C25 H25 120.0 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(2) . . ?
C2 C1 H1 118.8 . . ?
N1 C5 C4 119.0(2) . . ?
N1 C5 C6 119.90(19) . . ?
C4 C5 C6 121.1(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
F1 C4 C5 117.9(2) . . ?
F1 C4 C3 119.7(2) . . ?
C3 C4 C5 122.4(2) . . ?
C8 C7 N2 124.4(2) . . ?
C12 C7 N2 116.83(19) . . ?
C12 C7 C8 118.8(2) . . ?
N2 C6 C5 120.3(2) . . ?
N2 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(2) . . ?
C10 C9 H9 119.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C9 C10 C13 120.5(2) . . ?
C9 C10 C11 117.9(2) . . ?
C11 C10 C13 121.6(2) . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
F5A C33 S3 110.0(7) . . ?
F6A C33 F5A 107.2(8) . . ?
F6A C33 S3 110.0(7) . . ?
F7A C33 F5A 109.6(8) . . ?
F7A C33 F6A 108.4(8) . . ?
F7A C33 S3 111.7(7) . . ?
F2A C32 S1 122.7(18) . . ?
F4A C32 S1 116.1(15) . . ?
F4A C32 F2A 94.0(14) . . ?
F3A C32 S1 122.4(16) . . ?
F3A C32 F2A 94.9(13) . . ?
F3A C32 F4A 101.1(16) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C4 C3 H3 121.4 . . ?
C2 C3 C4 117.3(2) . . ?
C2 C3 H3 121.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
S3 N4 S2 124.8(3) . . ?
S1 N3 S4 124.7(4) . . ?
F7 C1A F5 108.7(9) . . ?
F7 C1A S2 111.2(8) . . ?
F6 C1A F7 107.1(8) . . ?
F6 C1A F5 108.8(9) . . ?
F6 C1A S2 111.4(8) . . ?
F5 C1A S2 109.6(7) . . ?
O1A S4 N3 97.5(2) . . ?
O1A S4 C1B 114.6(10) . . ?
O2A S4 N3 98.8(3) . . ?
O2A S4 O1A 114.6(4) . . ?
O2A S4 C1B 121.6(10) . . ?
C1B S4 N3 104.0(10) . . ?
F3 C1B F4 113(2) . . ?
F3 C1B S4 93.9(14) . . ?
F4 C1B S4 104.0(13) . . ?
F2 C1B F3 124(2) . . ?
F2 C1B F4 115(2) . . ?
F2 C1B S4 101.7(15) . . ?
N4 S2 C1A 102.3(4) . . ?
O4 S2 N4 116.7(3) . . ?
O4 S2 C1A 104.0(5) . . ?
O3A S2 N4 108.0(3) . . ?
O3A S2 O4 119.1(3) . . ?
O3A S2 C1A 104.3(5) . . ?
N4 S3 C33 102.1(4) . . ?
O4A S3 C33 104.0(4) . . ?
O4A S3 N4 108.2(3) . . ?
O3 S3 C33 104.5(4) . . ?
O3 S3 N4 117.4(3) . . ?
O3 S3 O4A 118.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 F1 0.95 2.61 3.158(3) 117.1 2_766 yes
C25 H25 F2A 0.95 2.58 3.521(4) 173.3 . yes
C25 H25 O2A 0.95 2.62 3.143(4) 115.4 2_567 yes
C1 H1 F4 0.95 2.62 3.246(4) 123.7 1_655 yes
C1 H1 O2 0.95 2.31 3.081(5) 137.5 1_655 yes
C21 H21 F7 0.95 2.62 3.410(4) 140.6 2_666 yes
C3 H3 F5A 0.95 2.53 3.395(4) 151.4 2_776 yes
C3 H3 F5 0.95 2.54 3.462(4) 163.2 1_655 yes
C2 H2 O1A 0.95 2.24 3.066(6) 145.1 1_655 yes

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
Au1 P1 C26 C31 -28.59(18) . . . . ?
Au1 P1 C26 C27 152.56(15) . . . . ?
Au1 P1 C14 C15 -46.02(17) . . . . ?
Au1 P1 C14 C19 132.13(16) . . . . ?
Au1 P1 C20 C25 -74.65(16) . . . . ?
Au1 P1 C20 C21 100.46(17) . . . . ?
Au1 N1 C1 C2 -176.54(19) . . . . ?
Au1 N1 C5 C4 177.45(16) . . . . ?
Au1 N1 C5 C6 -2.3(3) . . . . ?
P1 C26 C31 C30 -178.38(16) . . . . ?
P1 C26 C27 C28 179.33(18) . . . . ?
P1 C14 C19 C18 -179.20(18) . . . . ?
P1 C20 C25 C24 175.00(16) . . . . ?
P1 C20 C21 C22 -173.90(19) . . . . ?
S1 N3 S4 O1A -34.9(6) . . . . ?
S1 N3 S4 O2A -151.3(4) . . . . ?
S1 N3 S4 C1B 82.8(11) . . . . ?
F1 C4 C3 C2 -178.5(2) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
N1 C5 C4 F1 178.1(2) . . . . ?
N1 C5 C4 C3 -1.2(4) . . . . ?
N1 C5 C6 N2 -2.8(3) . . . . ?
N2 C7 C8 C9 178.2(2) . . . . ?
N2 C7 C12 C11 -178.5(2) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C26 P1 C14 C15 -170.99(16) . . . . ?
C26 P1 C14 C19 7.2(2) . . . . ?
C26 P1 C20 C25 48.30(18) . . . . ?
C26 P1 C20 C21 -136.59(18) . . . . ?
C26 C31 C30 C29 -0.7(3) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C14 P1 C26 C31 96.59(17) . . . . ?
C14 P1 C26 C27 -82.26(18) . . . . ?
C14 P1 C20 C25 161.40(15) . . . . ?
C14 P1 C20 C21 -23.5(2) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C14 C19 C18 C17 0.3(4) . . . . ?
C20 P1 C26 C31 -150.53(16) . . . . ?
C20 P1 C26 C27 30.62(19) . . . . ?
C20 P1 C14 C15 76.73(17) . . . . ?
C20 P1 C14 C19 -105.12(18) . . . . ?
C20 C25 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C31 C30 C29 C28 0.1(3) . . . . ?
C16 C15 C14 P1 178.87(16) . . . . ?
C16 C15 C14 C19 0.7(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C25 C20 C21 C22 1.2(3) . . . . ?
C25 C24 C23 C22 0.8(3) . . . . ?
C1 N1 C5 C4 0.5(3) . . . . ?
C1 N1 C5 C6 -179.2(2) . . . . ?
C5 N1 C1 C2 0.5(4) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C4 C5 C6 N2 177.5(2) . . . . ?
C4 C3 C2 C1 0.3(4) . . . . ?
C7 N2 C6 C5 -179.81(19) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C12 C11 C10 0.4(4) . . . . ?
C6 N2 C7 C8 4.3(3) . . . . ?
C6 N2 C7 C12 -176.0(2) . . . . ?
C6 C5 C4 F1 -2.2(3) . . . . ?
C6 C5 C4 C3 178.6(2) . . . . ?
C27 C26 C31 C30 0.5(3) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C13 -178.0(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C30 C29 C28 C27 0.9(4) . . . . ?
C12 C7 C8 C9 -1.5(4) . . . . ?
F7 C1A S2 N4 54.7(8) . . . . ?
F7 C1A S2 O4 -67.3(8) . . . . ?
F7 C1A S2 O3A 167.2(7) . . . . ?
C32 S1 N3 S4 108.5(10) . . . . ?
C13 C10 C11 C12 177.7(2) . . . . ?
F5A C33 S3 N4 -66.1(8) . . . . ?
F5A C33 S3 O4A 46.4(8) . . . . ?
F5A C33 S3 O3 171.0(6) . . . . ?
F6 C1A S2 N4 -64.7(8) . . . . ?
F6 C1A S2 O4 173.4(7) . . . . ?
F6 C1A S2 O3A 47.9(9) . . . . ?
F6A C33 S3 N4 176.1(6) . . . . ?
F6A C33 S3 O4A -71.4(8) . . . . ?
F6A C33 S3 O3 53.2(8) . . . . ?
F7A C33 S3 N4 55.7(8) . . . . ?
F7A C33 S3 O4A 168.2(7) . . . . ?
F7A C33 S3 O3 -67.2(8) . . . . ?
F5 C1A S2 N4 174.9(7) . . . . ?
F5 C1A S2 O4 52.9(9) . . . . ?
F5 C1A S2 O3A -72.6(8) . . . . ?
N3 S1 C32 F2A -177.8(18) . . . . ?
N3 S1 C32 F4A -63.9(19) . . . . ?
N3 S1 C32 F3A 60(2) . . . . ?
N3 S4 C1B F3 -171.4(13) . . . . ?
N3 S4 C1B F4 -56.7(17) . . . . ?
N3 S4 C1B F2 62.7(18) . . . . ?
O2 S1 C32 F2A -41(2) . . . . ?
O2 S1 C32 F4A 72.6(19) . . . . ?
O2 S1 C32 F3A -163(2) . . . . ?
O2 S1 N3 S4 5.9(8) . . . . ?
O1 S1 C32 F2A 66.4(19) . . . . ?
O1 S1 C32 F4A -179.7(19) . . . . ?
O1 S1 C32 F3A -55(2) . . . . ?
O1 S1 N3 S4 -160.1(3) . . . . ?
O1A S4 C1B F3 -66.2(17) . . . . ?
O1A S4 C1B F4 48.5(19) . . . . ?
O1A S4 C1B F2 167.9(13) . . . . ?
O2A S4 C1B F3 78.7(17) . . . . ?
O2A S4 C1B F4 -166.5(11) . . . . ?
O2A S4 C1B F2 -47(2) . . . . ?
S2 N4 S3 C33 -89.0(5) . . . . ?
S2 N4 S3 O4A 161.7(3) . . . . ?
S2 N4 S3 O3 24.6(5) . . . . ?
S3 N4 S2 O4 19.2(6) . . . . ?
S3 N4 S2 O3A 156.7(3) . . . . ?
S3 N4 S2 C1A -93.5(5) . . . . ?

_olex2_submission_original_sample_id DVC310AD
_olex2_submission_special_instructions 'No special instructions were received'
