# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_23gso001
_database_code_depnum_ccdc_archive 'CCDC 2346965'
loop_
_audit_author_name
_audit_author_address
'David Elorriaga'
;University of Oviedo
Spain
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H49 Au Cl N3 P S3), 3(C4 H8 O), 2(F6 P)'
_chemical_formula_sum            'C92 H122 Au2 Cl2 F12 N6 O3 P4 S6'
_chemical_formula_weight         2369.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   12.6165(5)
_cell_length_b                   13.2076(5)
_cell_length_c                   17.0154(6)
_cell_angle_alpha                73.469(2)
_cell_angle_beta                 71.9980(10)
_cell_angle_gamma                74.327(2)
_cell_volume                     2532.93(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  0.6128
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8854.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -3.00 1.00 0.0440
-1.00 -1.00 1.00 0.0530
-1.00 1.00 -1.00 0.0640
-1.00 1.00 0.00 0.0560
-1.00 0.00 -1.00 0.0740
-1.00 1.00 1.00 0.0590
-1.00 0.00 0.00 0.0680
-1.00 -1.00 -1.00 0.0500
-1.00 0.00 1.00 0.0630
0.00 1.00 1.00 0.0470
0.00 -1.00 -1.00 0.0560
0.00 1.00 0.00 0.0430
0.00 -1.00 0.00 0.0370
0.00 1.00 -1.00 0.0440
0.00 -1.00 1.00 0.0430
0.00 0.00 -1.00 0.0430
0.00 0.00 1.00 0.0350
1.00 1.00 -1.00 0.0470
1.00 -1.00 1.00 0.0680
1.00 -1.00 0.00 0.0640
1.00 0.00 1.00 0.0740
1.00 -1.00 -1.00 0.0630
1.00 0.00 0.00 0.0760
1.00 1.00 1.00 0.0450
1.00 0.00 -1.00 0.0650
1.00 1.00 0.00 0.0480
2.00 3.00 -1.00 0.0400

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            143889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                14576
_reflns_number_total             15458
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         15458
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+2.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          
;
One of the THF molecules, the PF6 molecule and one of the mesityl groups were partly disordered and the occupancies were refined with the sum set to equal 1. Restraints and constraints were applied to maintain sensible geometric and thermal parameters
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C101-C102 = C102-C103 = C103-C104
 1.5 with sigma of 0.02
 C101-O2 = C104-O2
 1.42 with sigma of 0.02
 C101-C103 = C102-C104
 2.36 with sigma of 0.04
 C102-O2 = C103-O2
 2.34 with sigma of 0.04
 C101-C104
 2.32 with sigma of 0.04
 C33-C38 \\sim C33A-C38A \\sim C35-C39 \\sim C35A-C39A \\sim C37-C40 \\sim
C37A-C40A
 with sigma of 0.01
 O1-C42 \\sim O1A-C42A \\sim C42-C43 \\sim C42A-C43A \\sim C43-C44 \\sim
C43A-C44A \\sim C44-C45 ~
 C44A-C45A \\sim C45-O1 \\sim C45A-O1A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O1A \\sim C42 \\sim C42A \\sim C43 \\sim C43A \\sim C44 \\sim C44A
\\sim C45 \\sim C45A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C32 \\sim C32A \\sim C33 \\sim C33A \\sim C34 \\sim C34A \\sim C35 \\sim C35A
\\sim C36 \\sim C36A \\sim C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim
C39A \\sim C40 \\sim C40A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F3 \\sim F3A \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F5A)=Sof(F6A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F3)=Sof(F6)=FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C32A)=Sof(C37A)=Sof(C36A)=
 Sof(H36A)=Sof(C35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=1-FVAR(2)
 Sof(C32)=Sof(C37)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(C34)=Sof(H34)=Sof(C33)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(2)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(O1A)=1-FVAR(3)
 Sof(O1)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(3)
 Fixed Sof: C103(0.5) H10A(0.5) H10B(0.5) C102(0.5) H10C(0.5) H10D(0.5)
 C104(0.5) H10E(0.5) H10F(0.5) C101(0.5) H10G(0.5) H10H(0.5) O2(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C45A(H45C,H45D), C43(H43A,H43B), C42(H42A,
 H42B), C44A(H44C,H44D), C103(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F),
 C42A(H42C,H42D), C43A(H43C,H43D), C44(H44A,H44B), C45(H45A,H45B), C101(H10G,
 H10H)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C36(H36), C34(H34), C15(H15), C27(H27), C3(H3), C5(H5),
 C17(H17), C4(H4), C25(H25), C6(H6), C16(H16), C36A(H36A), C34A(H34A)
5.d Fitted hexagon refined as free rotating group:
 C32(C37,C36,C35,C34,C33), C32A(C37A,C36A,C35A,C34A,C33A)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C31(H31A,H31B,
 H31C), C11(H11A,H11B,H11C), C38A(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C30(H30A,H30B,H30C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C39A(H39D,H39E,
 H39F), C38(H38D,H38E,H38F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.73463(2) 0.66841(2) 0.17909(2) 0.01736(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67143(4) 0.74850(4) 0.05381(3) 0.02719(10) Uani 1 1 d . . . . .
S2 S 0.59434(4) 0.79612(4) 0.24375(3) 0.02192(9) Uani 1 1 d . . . . .
S1 S 0.86692(4) 0.54622(4) 0.10579(3) 0.02411(10) Uani 1 1 d . . . . .
S3 S 0.47772(5) 0.61652(4) 0.26420(4) 0.02972(11) Uani 1 1 d . . . . .
P1 P 0.90951(4) 0.43111(4) 0.20564(3) 0.01593(8) Uani 1 1 d . . . . .
N2 N 0.35070(13) 0.81833(13) 0.39235(10) 0.0182(3) Uani 1 1 d . . . . .
N1 N 1.04221(13) 0.36979(13) 0.18565(10) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.28782(14) 0.84662(14) 0.27954(10) 0.0236(3) Uani 1 1 d . . . . .
C12 C 1.22259(19) 0.3666(2) 0.21819(14) 0.0335(5) Uani 1 1 d . . . . .
H12A H 1.189193 0.331592 0.276454 0.050 Uiso 1 1 calc R U . . .
H12B H 1.271223 0.412907 0.218737 0.050 Uiso 1 1 calc R U . . .
H12C H 1.268198 0.311511 0.186290 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8316(2) 0.25149(19) 0.31344(14) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.888341 0.246634 0.341001 0.036 Uiso 1 1 calc R U . . .
C22 C 0.19386(16) 0.90878(16) 0.33557(12) 0.0235(4) Uani 1 1 d . . . . .
H22A H 0.120546 0.888045 0.344479 0.028 Uiso 1 1 calc R U . . .
H22B H 0.186263 0.987293 0.311728 0.028 Uiso 1 1 calc R U . . .
C2 C 0.87851(15) 0.50222(14) 0.28758(11) 0.0164(3) Uani 1 1 d . . . . .
C20 C 0.37305(15) 0.80090(14) 0.31569(11) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.73224(19) 0.3428(2) 0.20416(16) 0.0337(5) Uani 1 1 d . . . . .
H14 H 0.721517 0.400221 0.156985 0.040 Uiso 1 1 calc R U . . .
C7 C 1.08771(17) 0.27540(16) 0.14332(13) 0.0226(4) Uani 1 1 d . . . . .
H7 H 1.164786 0.284715 0.106239 0.027 Uiso 1 1 calc R U . . .
C23 C 0.42024(15) 0.77188(14) 0.45162(11) 0.0171(3) Uani 1 1 d . . . . .
C26 C 0.55022(17) 0.68430(18) 0.56867(13) 0.0250(4) Uani 1 1 d . . . . .
C32 C 0.2737(5) 0.8291(5) 0.2025(3) 0.0248(16) Uani 0.290(4) 1 d G U P A 1
C37 C 0.2119(5) 0.7568(4) 0.2019(3) 0.0270(14) Uani 0.290(4) 1 d G U P A 1
C36 C 0.1968(5) 0.7509(5) 0.1259(4) 0.0398(17) Uani 0.290(4) 1 d G U P A 1
H36 H 0.154538 0.701451 0.125518 0.048 Uiso 0.290(4) 1 calc R U P A 1
C35 C 0.2434(6) 0.8172(6) 0.0506(3) 0.0444(19) Uani 0.290(4) 1 d G U P A 1
C34 C 0.3052(5) 0.8895(5) 0.0512(3) 0.0386(18) Uani 0.290(4) 1 d G U P A 1
H34 H 0.337124 0.934861 -0.000323 0.046 Uiso 0.290(4) 1 calc R U P A 1
C33 C 0.3203(5) 0.8954(5) 0.1272(4) 0.0297(14) Uani 0.290(4) 1 d DG U P A 1
C39 C 0.3179(5) 0.8717(4) -0.0683(3) 0.0587(13) Uani 0.710(4) 1 d . U P A 2
H39A H 0.396041 0.837817 -0.092797 0.088 Uiso 0.710(4) 1 calc R U P A 2
H39B H 0.301580 0.946526 -0.099473 0.088 Uiso 0.710(4) 1 calc R U P A 2
H39C H 0.264877 0.832069 -0.072159 0.088 Uiso 0.710(4) 1 calc R U P A 2
C10 C 1.12761(17) 0.43491(17) 0.17617(13) 0.0230(4) Uani 1 1 d . . . . .
H10 H 1.087300 0.493798 0.207373 0.028 Uiso 1 1 calc R U . . .
C9 C 1.1058(2) 0.16897(18) 0.20697(16) 0.0340(5) Uani 1 1 d . . . . .
H9A H 1.145865 0.175669 0.245666 0.051 Uiso 1 1 calc R U . . .
H9B H 1.151214 0.112090 0.176845 0.051 Uiso 1 1 calc R U . . .
H9C H 1.031903 0.150571 0.239391 0.051 Uiso 1 1 calc R U . . .
C31 C 0.32864(17) 0.60850(16) 0.49854(13) 0.0230(4) Uani 1 1 d . . . . .
H31A H 0.250546 0.647017 0.517617 0.034 Uiso 1 1 calc R U . . .
H31B H 0.339590 0.536281 0.535122 0.034 Uiso 1 1 calc R U . . .
H31C H 0.342315 0.602404 0.439999 0.034 Uiso 1 1 calc R U . . .
C11 C 1.17547(19) 0.48860(19) 0.08456(14) 0.0289(4) Uani 1 1 d . . . . .
H11A H 1.213866 0.433240 0.051481 0.043 Uiso 1 1 calc R U . . .
H11B H 1.230032 0.530534 0.082362 0.043 Uiso 1 1 calc R U . . .
H11C H 1.113312 0.536576 0.060882 0.043 Uiso 1 1 calc R U . . .
C28 C 0.41080(15) 0.66965(15) 0.50297(12) 0.0190(3) Uani 1 1 d . . . . .
C15 C 0.6629(2) 0.2681(3) 0.23497(19) 0.0465(7) Uani 1 1 d . . . . .
H15 H 0.604513 0.273989 0.208668 0.056 Uiso 1 1 calc R U . . .
C13 C 0.81876(17) 0.33346(17) 0.24301(13) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.23135(18) 0.87694(19) 0.41759(13) 0.0282(4) Uani 1 1 d . . . . .
H21A H 0.227739 0.941252 0.437945 0.034 Uiso 1 1 calc R U . . .
H21B H 0.183824 0.829639 0.462413 0.034 Uiso 1 1 calc R U . . .
C1 C 0.80093(15) 0.60150(15) 0.28276(11) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.47694(17) 0.62738(17) 0.56117(13) 0.0228(4) Uani 1 1 d . . . . .
H27 H 0.472012 0.557945 0.596711 0.027 Uiso 1 1 calc R U . . .
C38A C 0.3918(3) 1.0174(3) 0.1476(2) 0.0316(7) Uani 0.710(4) 1 d D U P A 2
H38A H 0.348769 1.032922 0.203036 0.047 Uiso 0.710(4) 1 calc R U P A 2
H38B H 0.387400 1.084211 0.103916 0.047 Uiso 0.710(4) 1 calc R U P A 2
H38C H 0.471538 0.986620 0.148307 0.047 Uiso 0.710(4) 1 calc R U P A 2
C40 C 0.1916(4) 0.7013(4) 0.2426(3) 0.0414(9) Uani 0.710(4) 1 d . U P A 2
H40A H 0.242358 0.660526 0.279337 0.062 Uiso 0.710(4) 1 calc R U P A 2
H40B H 0.173872 0.651852 0.217278 0.062 Uiso 0.710(4) 1 calc R U P A 2
H40C H 0.121146 0.737852 0.276085 0.062 Uiso 0.710(4) 1 calc R U P A 2
C3 C 0.92903(16) 0.45717(16) 0.35549(12) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.980468 0.389576 0.357669 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6204(2) 0.6369(2) 0.63260(15) 0.0362(5) Uani 1 1 d . . . . .
H30A H 0.570529 0.616161 0.688905 0.054 Uiso 1 1 calc R U . . .
H30B H 0.660525 0.690605 0.633283 0.054 Uiso 1 1 calc R U . . .
H30C H 0.675925 0.573233 0.617222 0.054 Uiso 1 1 calc R U . . .
C5 C 0.82748(18) 0.60990(17) 0.41576(13) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.810297 0.647601 0.459527 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7621(2) 0.1770(2) 0.34355(16) 0.0401(6) Uani 1 1 d . . . . .
H17 H 0.771620 0.120268 0.391355 0.048 Uiso 1 1 calc R U . . .
C8 C 1.01872(19) 0.27018(17) 0.08520(13) 0.0256(4) Uani 1 1 d . . . . .
H8A H 0.949598 0.243514 0.119609 0.038 Uiso 1 1 calc R U . . .
H8B H 1.064551 0.221317 0.047800 0.038 Uiso 1 1 calc R U . . .
H8C H 0.997857 0.342360 0.050985 0.038 Uiso 1 1 calc R U . . .
C4 C 0.90350(17) 0.51187(17) 0.41962(12) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.937837 0.482393 0.465825 0.028 Uiso 1 1 calc R U . . .
C25 C 0.55520(17) 0.78674(18) 0.51745(13) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.604587 0.826126 0.522681 0.029 Uiso 1 1 calc R U . . .
C6 C 0.77593(17) 0.65399(16) 0.34882(12) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.723028 0.720666 0.348047 0.027 Uiso 1 1 calc R U . . .
C19 C 0.48177(15) 0.73450(15) 0.27497(11) 0.0187(3) Uani 1 1 d . . . . .
C24 C 0.49013(16) 0.83311(16) 0.45893(12) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.4936(2) 0.94626(17) 0.40676(14) 0.0297(4) Uani 1 1 d . . . . .
H29A H 0.516805 0.945143 0.346423 0.045 Uiso 1 1 calc R U . . .
H29B H 0.548290 0.975012 0.420141 0.045 Uiso 1 1 calc R U . . .
H29C H 0.417906 0.992063 0.419847 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6777(3) 0.1852(3) 0.30355(19) 0.0505(8) Uani 1 1 d . . . . .
H16 H 0.630428 0.133401 0.323764 0.061 Uiso 1 1 calc R U . . .
O1 O 0.8100(5) 0.8805(7) 0.1867(3) 0.0389(12) Uani 0.657(7) 1 d D U P B 1
C45A C 0.9269(9) 0.8636(10) 0.1338(8) 0.0545(19) Uani 0.343(7) 1 d D U P B 2
H45C H 0.937239 0.866456 0.073194 0.065 Uiso 0.343(7) 1 calc R U P B 2
H45D H 0.960847 0.790626 0.161640 0.065 Uiso 0.343(7) 1 calc R U P B 2
C43 C 0.9375(5) 0.9783(4) 0.1955(4) 0.0522(12) Uani 0.657(7) 1 d D U P B 1
H43A H 1.009245 0.958388 0.213596 0.063 Uiso 0.657(7) 1 calc R U P B 1
H43B H 0.897797 1.051136 0.204888 0.063 Uiso 0.657(7) 1 calc R U P B 1
C42 C 0.8639(5) 0.8978(4) 0.2427(3) 0.0477(10) Uani 0.657(7) 1 d D U P B 1
H42A H 0.910522 0.829015 0.266133 0.057 Uiso 0.657(7) 1 calc R U P B 1
H42B H 0.805577 0.924616 0.290486 0.057 Uiso 0.657(7) 1 calc R U P B 1
C44A C 0.9743(9) 0.9483(9) 0.1453(7) 0.0503(18) Uani 0.343(7) 1 d D U P B 2
H44C H 1.058159 0.928033 0.134884 0.060 Uiso 0.343(7) 1 calc R U P B 2
H44D H 0.953382 1.018595 0.107399 0.060 Uiso 0.343(7) 1 calc R U P B 2
P2 P 0.90051(4) 0.83101(4) 0.51087(3) 0.02106(9) Uani 1 1 d . . . . .
F5 F 0.9917(2) 0.8072(2) 0.56380(17) 0.0434(7) Uani 0.695(4) 1 d . U P C 1
F4 F 0.9945(2) 0.77973(19) 0.43849(16) 0.0422(7) Uani 0.695(4) 1 d . U P C 1
F1 F 0.93251(13) 0.94614(11) 0.46561(9) 0.0360(3) Uani 1 1 d . . . . .
F3 F 0.8072(2) 0.8507(2) 0.45983(16) 0.0444(7) Uani 0.695(4) 1 d . U P C 1
F6 F 0.8039(2) 0.87743(19) 0.58612(15) 0.0472(8) Uani 0.695(4) 1 d . U P C 1
F2 F 0.86957(12) 0.71443(11) 0.55656(8) 0.0328(3) Uani 1 1 d . . . . .
C103 C 0.5058(8) 0.5310(7) 0.0577(6) 0.0448(16) Uani 0.5 1 d D U P D -1
H10A H 0.557231 0.570261 0.065383 0.054 Uiso 0.5 1 calc R U P D -1
H10B H 0.434753 0.536658 0.103431 0.054 Uiso 0.5 1 calc R U P D -1
C102 C 0.5618(5) 0.4154(5) 0.0584(4) 0.0436(13) Uani 0.5 1 d D U P D -1
H10C H 0.644091 0.407346 0.030487 0.052 Uiso 0.5 1 calc R U P D -1
H10D H 0.550778 0.370450 0.116732 0.052 Uiso 0.5 1 calc R U P D -1
C104 C 0.4801(8) 0.5769(6) -0.0299(5) 0.0592(18) Uani 0.5 1 d D U P D -1
H10E H 0.403215 0.623302 -0.024560 0.071 Uiso 0.5 1 calc R U P D -1
H10F H 0.536416 0.620451 -0.067976 0.071 Uiso 0.5 1 calc R U P D -1
F5A F 0.8884(7) 0.8566(5) 0.5990(3) 0.0519(18) Uani 0.305(4) 1 d . U P C 2
F6A F 0.7753(4) 0.8967(5) 0.5099(5) 0.0560(19) Uani 0.305(4) 1 d . U P C 2
F3A F 0.9210(7) 0.8136(5) 0.4185(3) 0.0496(18) Uani 0.305(4) 1 d . U P C 2
F4A F 1.0319(4) 0.7750(4) 0.5084(5) 0.0497(18) Uani 0.305(4) 1 d . U P C 2
C32A C 0.2933(2) 0.8583(2) 0.19224(9) 0.0243(7) Uani 0.710(4) 1 d G U P A 2
C37A C 0.2502(2) 0.78502(18) 0.17236(13) 0.0320(7) Uani 0.710(4) 1 d G U P A 2
C36A C 0.2555(2) 0.79061(18) 0.08844(16) 0.0393(8) Uani 0.710(4) 1 d G U P A 2
H36A H 0.226026 0.740535 0.074854 0.047 Uiso 0.710(4) 1 calc R U P A 2
C35A C 0.3040(3) 0.8695(2) 0.02442(11) 0.0397(9) Uani 0.710(4) 1 d G U P A 2
C34A C 0.3471(2) 0.94275(18) 0.04430(11) 0.0338(8) Uani 0.710(4) 1 d G U P A 2
H34A H 0.380219 0.996649 0.000545 0.041 Uiso 0.710(4) 1 calc R U P A 2
C33A C 0.3418(2) 0.93716(17) 0.12822(13) 0.0242(6) Uani 0.710(4) 1 d DG U P A 2
C39A C 0.2268(11) 0.8053(12) -0.0306(8) 0.066(3) Uani 0.290(4) 1 d . U P A 1
H39D H 0.155676 0.780430 -0.018180 0.099 Uiso 0.290(4) 1 calc R U P A 1
H39E H 0.290656 0.752661 -0.055014 0.099 Uiso 0.290(4) 1 calc R U P A 1
H39F H 0.223289 0.875092 -0.070957 0.099 Uiso 0.290(4) 1 calc R U P A 1
C38 C 0.3846(7) 0.9758(7) 0.1273(5) 0.0323(19) Uani 0.290(4) 1 d D U P A 1
H38D H 0.358228 0.995591 0.182522 0.048 Uiso 0.290(4) 1 calc R U P A 1
H38E H 0.371498 1.040355 0.082853 0.048 Uiso 0.290(4) 1 calc R U P A 1
H38F H 0.466072 0.944042 0.116688 0.048 Uiso 0.290(4) 1 calc R U P A 1
C40A C 0.1592(8) 0.6835(9) 0.2862(8) 0.039(2) Uani 0.290(4) 1 d . U P A 1
H40D H 0.218338 0.622692 0.302983 0.058 Uiso 0.290(4) 1 calc R U P A 1
H40E H 0.099023 0.656273 0.278382 0.058 Uiso 0.290(4) 1 calc R U P A 1
H40F H 0.127019 0.725152 0.330405 0.058 Uiso 0.290(4) 1 calc R U P A 1
C42A C 0.8028(8) 0.9362(8) 0.2486(6) 0.0423(16) Uani 0.343(7) 1 d D U P B 2
H42C H 0.780653 0.883672 0.302245 0.051 Uiso 0.343(7) 1 calc R U P B 2
H42D H 0.747672 1.005389 0.250469 0.051 Uiso 0.343(7) 1 calc R U P B 2
C43A C 0.9195(8) 0.9512(11) 0.2350(7) 0.056(2) Uani 0.343(7) 1 d D U P B 2
H43C H 0.918133 1.021219 0.246151 0.067 Uiso 0.343(7) 1 calc R U P B 2
H43D H 0.960314 0.892665 0.272671 0.067 Uiso 0.343(7) 1 calc R U P B 2
C44 C 0.9606(5) 0.9749(5) 0.1044(4) 0.0589(15) Uani 0.657(7) 1 d D U P B 1
H44A H 1.043105 0.952443 0.079835 0.071 Uiso 0.657(7) 1 calc R U P B 1
H44B H 0.932534 1.046287 0.070804 0.071 Uiso 0.657(7) 1 calc R U P B 1
C45 C 0.8964(5) 0.8925(4) 0.1062(4) 0.0508(12) Uani 0.657(7) 1 d D U P B 1
H45A H 0.859912 0.916936 0.058363 0.061 Uiso 0.657(7) 1 calc R U P B 1
H45B H 0.949099 0.822592 0.101136 0.061 Uiso 0.657(7) 1 calc R U P B 1
O1A O 0.8068(11) 0.8958(15) 0.1766(8) 0.049(2) Uani 0.343(7) 1 d D U P B 2
C101 C 0.5017(5) 0.3896(6) 0.0109(4) 0.0473(14) Uani 0.5 1 d D U P D -1
H10G H 0.426577 0.375515 0.046994 0.057 Uiso 0.5 1 calc R U P D -1
H10H H 0.545071 0.324364 -0.010806 0.057 Uiso 0.5 1 calc R U P D -1
O2 O 0.4865(11) 0.4863(9) -0.0630(7) 0.110(3) Uani 0.5 1 d D U P D -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 Cl1 2.3687(5) . ?
Au1 S2 2.3297(5) . ?
Au1 S1 2.3129(5) . ?
Au1 C1 2.0537(18) . ?
S2 C19 1.695(2) . ?
S1 P1 2.0347(7) . ?
S3 C19 1.6358(19) . ?
P1 N1 1.6269(16) . ?
P1 C2 1.7856(17) . ?
P1 C13 1.805(2) . ?
N2 C20 1.320(2) . ?
N2 C23 1.438(2) . ?
N2 C21 1.487(2) . ?
N1 C7 1.507(2) . ?
N1 C10 1.497(3) . ?
N3 C22 1.486(2) . ?
N3 C20 1.321(2) . ?
N3 C32 1.463(4) . ?
N3 C32A 1.430(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.530(3) . ?
C18 H18 0.9500 . ?
C18 C13 1.386(3) . ?
C18 C17 1.378(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.522(3) . ?
C2 C1 1.407(2) . ?
C2 C3 1.398(2) . ?
C20 C19 1.496(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C14 C13 1.404(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.521(3) . ?
C7 C8 1.531(3) . ?
C23 C28 1.397(3) . ?
C23 C24 1.399(3) . ?
C26 C27 1.393(3) . ?
C26 C30 1.506(3) . ?
C26 C25 1.391(3) . ?
C32 C37 1.3900 . ?
C32 C33 1.3900 . ?
C37 C36 1.3900 . ?
C37 C40A 1.550(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C35 C39A 1.515(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 C38 1.501(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C35A 1.525(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C28 1.506(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C28 C27 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C1 C6 1.396(2) . ?
C27 H27 0.9500 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38A C33A 1.523(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C37A 1.530(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(3) . ?
C5 C6 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.398(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(3) . ?
C6 H6 0.9500 . ?
C24 C29 1.510(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16 0.9500 . ?
O1 C42 1.424(5) . ?
O1 C45 1.462(5) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C44A 1.485(7) . ?
C45A O1A 1.467(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.492(5) . ?
C43 C44 1.498(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.476(7) . ?
P2 F5 1.587(2) . ?
P2 F4 1.587(2) . ?
P2 F1 1.5941(14) . ?
P2 F3 1.595(2) . ?
P2 F6 1.606(2) . ?
P2 F2 1.6074(14) . ?
P2 F5A 1.583(5) . ?
P2 F6A 1.586(5) . ?
P2 F3A 1.585(5) . ?
P2 F4A 1.615(5) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C102 1.498(10) . ?
C103 C104 1.541(11) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C101 1.421(7) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 O2 1.435(12) . ?
C32A C37A 1.3900 . ?
C32A C33A 1.3900 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.477(7) . ?
C42A O1A 1.450(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C101 O2 1.533(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 Cl1 88.089(17) . . ?
S1 Au1 Cl1 87.311(17) . . ?
S1 Au1 S2 175.316(17) . . ?
C1 Au1 Cl1 175.79(5) . . ?
C1 Au1 S2 94.05(5) . . ?
C1 Au1 S1 90.60(5) . . ?
C19 S2 Au1 100.12(6) . . ?
P1 S1 Au1 99.05(2) . . ?
N1 P1 S1 113.61(6) . . ?
N1 P1 C2 110.74(8) . . ?
N1 P1 C13 109.78(9) . . ?
C2 P1 S1 104.42(6) . . ?
C2 P1 C13 107.01(9) . . ?
C13 P1 S1 110.97(7) . . ?
C20 N2 C23 126.63(15) . . ?
C20 N2 C21 110.31(15) . . ?
C23 N2 C21 122.08(15) . . ?
C7 N1 P1 124.25(13) . . ?
C10 N1 P1 116.14(13) . . ?
C10 N1 C7 115.03(15) . . ?
C20 N3 C22 110.28(16) . . ?
C20 N3 C32 127.6(3) . . ?
C20 N3 C32A 125.46(18) . . ?
C32 N3 C22 121.4(3) . . ?
C32A N3 C22 122.63(17) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C13 120.1(2) . . ?
N3 C22 H22A 111.2 . . ?
N3 C22 H22B 111.2 . . ?
N3 C22 C21 102.89(15) . . ?
H22A C22 H22B 109.1 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C1 C2 P1 118.52(13) . . ?
C3 C2 P1 119.65(14) . . ?
C3 C2 C1 121.81(16) . . ?
N2 C20 N3 112.56(16) . . ?
N2 C20 C19 123.76(16) . . ?
N3 C20 C19 123.66(16) . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
N1 C7 H7 106.2 . . ?
N1 C7 C9 111.87(17) . . ?
N1 C7 C8 114.71(16) . . ?
C9 C7 H7 106.2 . . ?
C9 C7 C8 110.96(18) . . ?
C8 C7 H7 106.2 . . ?
C28 C23 N2 118.71(16) . . ?
C28 C23 C24 122.46(17) . . ?
C24 C23 N2 118.74(17) . . ?
C27 C26 C30 120.6(2) . . ?
C25 C26 C27 118.72(19) . . ?
C25 C26 C30 120.7(2) . . ?
C37 C32 N3 124.2(4) . . ?
C37 C32 C33 120.0 . . ?
C33 C32 N3 115.7(4) . . ?
C32 C37 C40A 119.9(5) . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C40A 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C39A 117.7(8) . . ?
C34 C35 C39A 122.3(8) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 C38 120.5(5) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C38 119.5(5) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35A C39 H39A 109.5 . . ?
C35A C39 H39B 109.5 . . ?
C35A C39 H39C 109.5 . . ?
N1 C10 C12 110.73(17) . . ?
N1 C10 H10 107.1 . . ?
N1 C10 C11 113.14(16) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 C12 111.35(17) . . ?
C11 C10 H10 107.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C28 C31 121.62(17) . . ?
C27 C28 C23 117.71(17) . . ?
C27 C28 C31 120.63(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C18 C13 P1 119.27(16) . . ?
C18 C13 C14 119.9(2) . . ?
C14 C13 P1 120.76(18) . . ?
N2 C21 C22 102.74(15) . . ?
N2 C21 H21A 111.2 . . ?
N2 C21 H21B 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C2 C1 Au1 120.55(12) . . ?
C6 C1 Au1 122.06(14) . . ?
C6 C1 C2 117.32(17) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.63(19) . . ?
C28 C27 H27 119.2 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C33A C38A H38A 109.5 . . ?
C33A C38A H38B 109.5 . . ?
C33A C38A H38C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37A C40 H40A 109.5 . . ?
C37A C40 H40B 109.5 . . ?
C37A C40 H40C 109.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.50(18) . . ?
C4 C3 H3 120.2 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.06(17) . . ?
C6 C5 H5 119.5 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.44(18) . . ?
C5 C4 H4 120.3 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.94(18) . . ?
C24 C25 H25 119.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.86(18) . . ?
C5 C6 H6 119.6 . . ?
S3 C19 S2 128.64(11) . . ?
C20 C19 S2 113.47(13) . . ?
C20 C19 S3 117.87(14) . . ?
C23 C24 C29 121.72(18) . . ?
C25 C24 C23 117.48(18) . . ?
C25 C24 C29 120.79(18) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C42 O1 C45 102.4(5) . . ?
H45C C45A H45D 109.5 . . ?
C44A C45A H45C 111.8 . . ?
C44A C45A H45D 111.8 . . ?
O1A C45A H45C 111.8 . . ?
O1A C45A H45D 111.8 . . ?
O1A C45A C44A 100.0(10) . . ?
H43A C43 H43B 108.9 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C42 C43 C44 104.6(4) . . ?
C44 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
O1 C42 C43 109.3(5) . . ?
O1 C42 H42A 109.8 . . ?
O1 C42 H42B 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C45A C44A H44C 111.4 . . ?
C45A C44A H44D 111.4 . . ?
H44C C44A H44D 109.2 . . ?
C43A C44A C45A 101.9(8) . . ?
C43A C44A H44C 111.4 . . ?
C43A C44A H44D 111.4 . . ?
F5 P2 F4 90.32(16) . . ?
F5 P2 F1 89.38(10) . . ?
F5 P2 F3 177.75(12) . . ?
F5 P2 F6 89.79(16) . . ?
F5 P2 F2 90.13(10) . . ?
F4 P2 F1 90.22(10) . . ?
F4 P2 F3 89.93(16) . . ?
F4 P2 F6 177.30(12) . . ?
F4 P2 F2 89.46(10) . . ?
F1 P2 F3 92.86(10) . . ?
F1 P2 F6 92.48(10) . . ?
F1 P2 F2 179.41(9) . . ?
F1 P2 F4A 91.7(2) . . ?
F3 P2 F6 89.85(16) . . ?
F3 P2 F2 87.64(10) . . ?
F6 P2 F2 87.84(10) . . ?
F2 P2 F4A 87.7(2) . . ?
F5A P2 F1 88.4(2) . . ?
F5A P2 F2 91.5(2) . . ?
F5A P2 F6A 90.7(4) . . ?
F5A P2 F3A 174.3(3) . . ?
F5A P2 F4A 88.5(4) . . ?
F6A P2 F1 82.8(2) . . ?
F6A P2 F2 97.8(2) . . ?
F6A P2 F4A 174.5(3) . . ?
F3A P2 F1 86.4(2) . . ?
F3A P2 F2 93.6(2) . . ?
F3A P2 F6A 91.0(4) . . ?
F3A P2 F4A 89.2(4) . . ?
H10A C103 H10B 108.8 . . ?
C102 C103 H10A 110.7 . . ?
C102 C103 H10B 110.7 . . ?
C102 C103 C104 105.1(6) . . ?
C104 C103 H10A 110.7 . . ?
C104 C103 H10B 110.7 . . ?
C103 C102 H10C 111.6 . . ?
C103 C102 H10D 111.6 . . ?
H10C C102 H10D 109.4 . . ?
C101 C102 C103 100.6(5) . . ?
C101 C102 H10C 111.6 . . ?
C101 C102 H10D 111.6 . . ?
C103 C104 H10E 110.4 . . ?
C103 C104 H10F 110.4 . . ?
H10E C104 H10F 108.6 . . ?
O2 C104 C103 106.7(7) . . ?
O2 C104 H10E 110.4 . . ?
O2 C104 H10F 110.4 . . ?
C37A C32A N3 117.28(17) . . ?
C37A C32A C33A 120.0 . . ?
C33A C32A N3 122.71(17) . . ?
C32A C37A C40 120.5(2) . . ?
C32A C37A C36A 120.0 . . ?
C36A C37A C40 119.5(2) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A C39 120.5(3) . . ?
C34A C35A C39 119.3(3) . . ?
C34A C35A C36A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C32A C33A C38A 121.37(19) . . ?
C34A C33A C38A 118.62(19) . . ?
C34A C33A C32A 120.0 . . ?
C35 C39A H39D 109.5 . . ?
C35 C39A H39E 109.5 . . ?
C35 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C33 C38 H38D 109.5 . . ?
C33 C38 H38E 109.5 . . ?
C33 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
H42C C42A H42D 108.8 . . ?
C43A C42A H42C 110.7 . . ?
C43A C42A H42D 110.7 . . ?
O1A C42A H42C 110.7 . . ?
O1A C42A H42D 110.7 . . ?
O1A C42A C43A 105.0(9) . . ?
C44A C43A C42A 104.8(8) . . ?
C44A C43A H43C 110.8 . . ?
C44A C43A H43D 110.8 . . ?
C42A C43A H43C 110.8 . . ?
C42A C43A H43D 110.8 . . ?
H43C C43A H43D 108.9 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
C43 C44 C45 104.3(4) . . ?
H44A C44 H44B 108.9 . . ?
C45 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
O1 C45 C44 107.7(5) . . ?
O1 C45 H45A 110.2 . . ?
O1 C45 H45B 110.2 . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C42A O1A C45A 107.6(10) . . ?
C102 C101 H10G 110.2 . . ?
C102 C101 H10H 110.2 . . ?
C102 C101 O2 107.5(7) . . ?
H10G C101 H10H 108.5 . . ?
O2 C101 H10G 110.2 . . ?
O2 C101 H10H 110.2 . . ?
C104 O2 C101 103.7(8) . . ?

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 S2 C19 S3 1.80(15) . . . . ?
Au1 S2 C19 C20 -176.69(12) . . . . ?
Au1 C1 C6 C5 -176.00(15) . . . . ?
S1 P1 N1 C7 -84.14(15) . . . . ?
S1 P1 N1 C10 70.57(14) . . . . ?
S1 P1 C2 C1 21.57(15) . . . . ?
S1 P1 C2 C3 -160.08(14) . . . . ?
S1 P1 C13 C18 -177.01(15) . . . . ?
S1 P1 C13 C14 -0.14(19) . . . . ?
P1 N1 C7 C9 -101.24(19) . . . . ?
P1 N1 C7 C8 26.3(2) . . . . ?
P1 N1 C10 C12 140.07(15) . . . . ?
P1 N1 C10 C11 -94.13(18) . . . . ?
P1 C2 C1 Au1 -4.7(2) . . . . ?
P1 C2 C1 C6 178.32(14) . . . . ?
P1 C2 C3 C4 -179.07(15) . . . . ?
N2 C20 C19 S2 -72.9(2) . . . . ?
N2 C20 C19 S3 108.43(19) . . . . ?
N2 C23 C28 C31 -1.0(3) . . . . ?
N2 C23 C28 C27 -178.55(16) . . . . ?
N2 C23 C24 C25 179.17(16) . . . . ?
N2 C23 C24 C29 0.4(3) . . . . ?
N1 P1 C2 C1 144.24(14) . . . . ?
N1 P1 C2 C3 -37.41(17) . . . . ?
N1 P1 C13 C18 56.57(18) . . . . ?
N1 P1 C13 C14 -126.56(17) . . . . ?
N3 C22 C21 N2 10.5(2) . . . . ?
N3 C20 C19 S2 108.64(19) . . . . ?
N3 C20 C19 S3 -70.0(2) . . . . ?
N3 C32 C37 C36 175.7(5) . . . . ?
N3 C32 C37 C40A -3.9(6) . . . . ?
N3 C32 C33 C34 -176.0(5) . . . . ?
N3 C32 C33 C38 2.4(6) . . . . ?
N3 C32A C37A C40 4.4(3) . . . . ?
N3 C32A C37A C36A -178.5(2) . . . . ?
N3 C32A C33A C38A -0.4(3) . . . . ?
N3 C32A C33A C34A 178.4(2) . . . . ?
C18 C17 C16 C15 -0.8(4) . . . . ?
C22 N3 C20 N2 2.7(2) . . . . ?
C22 N3 C20 C19 -178.67(17) . . . . ?
C22 N3 C32 C37 -74.9(4) . . . . ?
C22 N3 C32 C33 101.0(4) . . . . ?
C22 N3 C32A C37A -95.6(2) . . . . ?
C22 N3 C32A C33A 86.0(2) . . . . ?
C2 P1 N1 C7 158.72(15) . . . . ?
C2 P1 N1 C10 -46.57(15) . . . . ?
C2 P1 C13 C18 -63.66(18) . . . . ?
C2 P1 C13 C14 113.20(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C20 N2 C23 C28 -83.9(2) . . . . ?
C20 N2 C23 C24 99.6(2) . . . . ?
C20 N2 C21 C22 -9.9(2) . . . . ?
C20 N3 C22 C21 -8.6(2) . . . . ?
C20 N3 C32 C37 95.0(4) . . . . ?
C20 N3 C32 C33 -89.1(4) . . . . ?
C20 N3 C32A C37A 100.4(2) . . . . ?
C20 N3 C32A C33A -78.0(3) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C7 N1 C10 C12 -62.9(2) . . . . ?
C7 N1 C10 C11 62.9(2) . . . . ?
C23 N2 C20 N3 173.66(18) . . . . ?
C23 N2 C20 C19 -5.0(3) . . . . ?
C23 N2 C21 C22 -179.26(17) . . . . ?
C23 C28 C27 C26 0.1(3) . . . . ?
C26 C25 C24 C23 -1.4(3) . . . . ?
C26 C25 C24 C29 177.42(19) . . . . ?
C32 N3 C22 C21 162.8(3) . . . . ?
C32 N3 C20 N2 -168.1(3) . . . . ?
C32 N3 C20 C19 10.5(4) . . . . ?
C32 C37 C36 C35 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C37 C32 C33 C38 178.4(6) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C35 C39A 178.5(7) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 C34 C33 C38 -178.4(6) . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C32 C37 C40A -179.6(6) . . . . ?
C39 C35A C34A C33A -175.8(3) . . . . ?
C10 N1 C7 C9 103.8(2) . . . . ?
C10 N1 C7 C8 -128.70(18) . . . . ?
C31 C28 C27 C26 -177.47(18) . . . . ?
C28 C23 C24 C25 2.8(3) . . . . ?
C28 C23 C24 C29 -176.03(17) . . . . ?
C15 C14 C13 P1 -178.86(18) . . . . ?
C15 C14 C13 C18 -2.0(3) . . . . ?
C13 P1 N1 C7 40.77(18) . . . . ?
C13 P1 N1 C10 -164.52(13) . . . . ?
C13 P1 C2 C1 -96.14(16) . . . . ?
C13 P1 C2 C3 82.21(17) . . . . ?
C13 C18 C17 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C21 N2 C20 N3 4.8(2) . . . . ?
C21 N2 C20 C19 -173.77(18) . . . . ?
C21 N2 C23 C28 83.7(2) . . . . ?
C21 N2 C23 C24 -92.8(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C27 C26 C25 C24 -0.5(3) . . . . ?
C40 C37A C36A C35A 177.1(3) . . . . ?
C3 C2 C1 Au1 176.99(14) . . . . ?
C3 C2 C1 C6 0.0(3) . . . . ?
C30 C26 C27 C28 179.64(19) . . . . ?
C30 C26 C25 C24 -178.96(19) . . . . ?
C17 C18 C13 P1 179.17(18) . . . . ?
C17 C18 C13 C14 2.3(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C24 C23 C28 C31 175.40(17) . . . . ?
C24 C23 C28 C27 -2.1(3) . . . . ?
C45A C44A C43A C42A -38.0(12) . . . . ?
C43 C44 C45 O1 19.8(7) . . . . ?
C42 O1 C45 C44 -32.7(7) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C44A C45A O1A C42A -36.1(15) . . . . ?
C103 C102 C101 O2 40.8(7) . . . . ?
C103 C104 O2 C101 6.6(13) . . . . ?
C102 C103 C104 O2 17.5(12) . . . . ?
C102 C101 O2 C104 -30.7(11) . . . . ?
C104 C103 C102 C101 -35.5(8) . . . . ?
C32A N3 C22 C21 -174.8(2) . . . . ?
C32A N3 C20 N2 168.4(2) . . . . ?
C32A N3 C20 C19 -13.0(3) . . . . ?
C32A C37A C36A C35A 0.0 . . . . ?
C37A C32A C33A C38A -178.8(2) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C37A C36A C35A C39 175.7(3) . . . . ?
C37A C36A C35A C34A 0.0 . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C38A 178.9(2) . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C33A C32A C37A C40 -177.1(3) . . . . ?
C33A C32A C37A C36A 0.0 . . . . ?
C39A C35 C34 C33 -178.4(7) . . . . ?
C40A C37 C36 C35 179.6(6) . . . . ?
C43A C42A O1A C45A 13.1(16) . . . . ?
C44 C43 C42 O1 -21.7(7) . . . . ?
C45 O1 C42 C43 33.6(7) . . . . ?
O1A C45A C44A C43A 44.7(13) . . . . ?
O1A C42A C43A C44A 15.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_23009_rs847_b
_database_code_depnum_ccdc_archive 'CCDC 2346966'
loop_
_audit_author_name
_audit_author_address
'David Elorriaga'
;University of Oviedo
Spain
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H59 Au Cl N3 P S3, C4 H8 O, C4 H7 O, F6 P'
_chemical_formula_sum            'C54 H74 Au Cl F6 N3 O2 P2 S3'
_chemical_formula_weight         1301.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H80Au1Cl1N3P3S3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.1777(2)
_cell_length_b                   31.2292(3)
_cell_length_c                   11.99430(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.6750(10)
_cell_angle_gamma                90
_cell_volume                     6005.43(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20591
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      69.5380
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 6 0.1529
1 20 0 0.1723
-2 -20 -1 0.2046
-5 -1 -6 0.2355
9 -2 -5 0.1607
-9 2 5 0.1607
6 -16 0 0.1477
-6 16 0 0.1477

_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.497
_exptl_crystal_size_min          0.295
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0661 -2.0596 5.9629 0.1371 0.8152 -0.5117
1.0581 19.9761 0.0013 0.1550 0.4647 0.8610
-2.0702 -19.9645 -0.9943 -0.1709 -0.6188 -0.7878
-5.0747 -0.9381 -5.9640 -0.1700 -0.8744 0.3802
8.9431 -2.0637 -5.0483 -0.9973 0.1697 0.0621
-8.9431 2.0637 5.0483 0.9973 -0.1697 -0.0621
5.9580 -16.0409 -0.0413 -0.5593 0.1041 -0.7940
-5.9580 16.0409 0.0413 0.5593 -0.1041 0.7940

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.599
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2640
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -30.00   1.00    4.00    --  -43.48  37.00  60.00   38
  2  ω   -112.00 -11.00   1.00    4.00    --  -43.48 -19.00   0.00  101
  3  ω   -117.00 -79.00   1.00    4.00    --  -43.48 -99.00 150.00   38
  4  ω     21.00 121.00   1.00   16.50    --   94.50 -30.00 -30.00  100
  5  ω     69.00 104.00   1.00   16.50    --   94.50 -94.00   0.00   35
  6  ω     57.00  84.00   1.00   16.50    --   94.50 -94.00 -30.00   27
  7  ω     52.00 117.00   1.00   16.50    --   94.50 -61.00 -30.00   65
  8  ω     86.00 121.00   1.00   16.50    --   94.50 -15.00  90.00   35
  9  ω     72.00 164.00   1.00   16.50    --   94.50  45.00 -90.00   92
 10  ω     23.00  66.00   1.00   16.50    --   94.50 -15.00  90.00   43
 11  ω     19.00  45.00   1.00   16.50    --   94.50 -94.00 -30.00   26
 12  ω     12.00  65.00   1.00   16.50    --   94.50 -94.00   0.00   53
 13  ω     21.00 122.00   1.00   16.50    --   94.50 -77.00-180.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633979000
_diffrn_orient_matrix_UB_12      0.0111132000
_diffrn_orient_matrix_UB_13      0.0807014000
_diffrn_orient_matrix_UB_21      0.0705982000
_diffrn_orient_matrix_UB_22      0.0195154000
_diffrn_orient_matrix_UB_23      0.0834670000
_diffrn_orient_matrix_UB_31      -0.0154081000
_diffrn_orient_matrix_UB_32      0.0439230000
_diffrn_orient_matrix_UB_33      -0.0575466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10045
_reflns_number_total             11165
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.608
_refine_diff_density_min         -2.396
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00195(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     655
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+0.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          
;
the two THF molecules, the PF6 molecule and one of the isopropyl groups were partly disordered and the occupancies were refined with the sum set to equal 1. Restraints and constraints were applied to maintain sensible geometric and thermal parameters
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-F1 = P2-F2 = P2-F3 = P2-F4 = P2-F5 = P2-F6
 1.57 with sigma of 0.02
 P2-F1A = P2-F2A = P2-F3A = P2-F4A = P2-F5A = P2-F6A
 1.57 with sigma of 0.02
 C60A-C61A = C61A-C62A = C62A-C63A
 1.5 with sigma of 0.02
 C60A-O1A = C63A-O1A
 1.42 with sigma of 0.02
 C50A-C49A = C49A-C48A = C48A-C47A
 1.5 with sigma of 0.02
 C50A-O2A = C47A-O2A
 1.42 with sigma of 0.02
 C60-C61 = C61-C62 = C62-C63
 1.5 with sigma of 0.02
 C60-O1 = C63-O1
 1.42 with sigma of 0.02
 C47-C48 = C48-C49 = C49-C50
 1.5 with sigma of 0.02
 C47-O2 = C50-O2
 1.42 with sigma of 0.02
 F5A-F1A = F5A-F2A = F5A-F3A = F5A-F4A
 2.22 with sigma of 0.04
 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F1A
 2.22 with sigma of 0.04
 F2A-F3A = F3A-F4A = F4A-F1A = F1A-F2A
 2.22 with sigma of 0.04
 F5-F1 = F5-F2 = F5-F3 = F5-F4
 2.22 with sigma of 0.04
 C61A-O1A = C62A-O1A
 2.34 with sigma of 0.04
 C60A-C62A = C61A-C63A
 2.36 with sigma of 0.04
 F6-F2 = F6-F3 = F6-F4 = F6-F1
 2.22 with sigma of 0.04
 C50A-C48A = C49A-C47A
 2.36 with sigma of 0.04
 C49A-O2A = C48A-O2A
 2.34 with sigma of 0.04
 C50A-C47A
 2.32 with sigma of 0.04
 F2-F3 = F3-F4 = F4-F1 = F1-F2
 2.22 with sigma of 0.04
 C60-C61 = C62-C63
 2.36 with sigma of 0.04
 C61-O1 = C62-O1
 2.34 with sigma of 0.04
 C60-C62 = C61-C63
 2.36 with sigma of 0.04
 C47-C49 = C48-C50
 2.36 with sigma of 0.04
 C48-O2 = C49-O2
 2.34 with sigma of 0.04
 C47-C50
 2.32 with sigma of 0.04
 N1-C13 \\sim N1-C13A \\sim C13-C14 \\sim C13A-C14A \\sim C13-C15 \\sim
C13A-C15A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F6 \\sim F6A \\sim F1 \\sim F1A \\sim F5A \\sim F5 \\sim F2A \\sim F2 \\sim F3
\\sim F3A \\sim F4A \\sim F4 \\sim P2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C13 \\sim C13A \\sim C14 \\sim C14A \\sim C15 \\sim C15A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O1A \\sim C60 \\sim C60A \\sim C61 \\sim C61A \\sim C62 \\sim C62A
\\sim C63 \\sim C63A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O2 \\sim O2A \\sim C47 \\sim C47A \\sim C48 \\sim C48A \\sim C49 \\sim C49A
\\sim C50 \\sim C50A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Others
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(F3A)=Sof(F1A)=Sof(F6A)=Sof(F2A)=Sof(F5A)=
 Sof(F4A)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C13)=Sof(H13)=Sof(F4)=Sof(F5)=Sof(F2)=Sof(F1)=Sof(F6)=Sof(F3)=FVAR(1)
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(O2A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C63A)=Sof(H63A)=
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=
 Sof(H62C)=Sof(H62D)=Sof(O1A)=1-FVAR(2)
 Sof(O2)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(O1)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13A(H13A), C41(H41), C16(H16), C44(H44), C32(H32), C29(H29), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C47A(H47C,H47D), C49(H49A,H49B), C50A(H50C,H50D), C49A(H49C,H49D), C61(H61A,
 H61B), C60(H60A,H60B), C62(H62A,H62B), C48A(H48C,H48D), C48(H48A,H48B),
 C47(H47A,H47B), C50(H50A,H50B), C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,
 H62D)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C12(H12), C26(H26), C21(H21), C27(H27), C4(H4), C3(H3),
 C22(H22), C39(H39), C10(H10), C8(H8), C37(H37), C5(H5), C38(H38), C6(H6),
 C25(H25), C63(H63), C63A(H63A)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C46(H46A,H46B,
 H46C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C33(H33A,H33B,H33C), C18(H18A,
 H18B,H18C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C),
 C42(H42A,H42B,H42C), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F)
;
_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 0.32977(2) 0.33796(2) 0.04608(2) 0.04410(11) Uani 1 1 d . . . . .
Cl1 Cl 0.37775(8) 0.36978(4) -0.11042(9) 0.0656(3) Uani 1 1 d . . . . .
S3 S 0.40041(7) 0.41139(4) 0.22747(11) 0.0642(3) Uani 1 1 d . . . . .
S2 S 0.46668(7) 0.33091(3) 0.13704(10) 0.0531(2) Uani 1 1 d . . . . .
S1 S 0.19456(7) 0.35187(4) -0.03749(8) 0.0575(2) Uani 1 1 d . . . . .
P1 P 0.14614(6) 0.35387(4) 0.11106(9) 0.0522(2) Uani 1 1 d . . . . .
N2 N 0.5925(2) 0.35725(10) 0.3677(3) 0.0485(7) Uani 1 1 d . . . . .
N3 N 0.6028(2) 0.41829(10) 0.2850(3) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.0462(2) 0.34384(13) 0.0970(4) 0.0679(10) Uani 1 1 d D . . . .
C11 C 0.1962(5) 0.4426(2) 0.3552(6) 0.0972(19) Uani 1 1 d . . . . .
H11 H 0.199748 0.443149 0.433211 0.117 Uiso 1 1 calc R U . . .
C13A C -0.0145(19) 0.3808(9) 0.069(2) 0.089(4) Uani 0.356(6) 1 d D U P A 2
H13A H -0.067791 0.366984 0.041487 0.106 Uiso 0.356(6) 1 calc R U P A 2
C30 C 0.7480(4) 0.3957(3) 0.0886(6) 0.0979(19) Uani 1 1 d . . . . .
H30A H 0.766492 0.368268 0.065934 0.147 Uiso 1 1 calc R U . . .
H30B H 0.766991 0.400101 0.167082 0.147 Uiso 1 1 calc R U . . .
H30C H 0.770196 0.417765 0.045391 0.147 Uiso 1 1 calc R U . . .
C19 C 0.4736(2) 0.37617(11) 0.2171(3) 0.0439(7) Uani 1 1 d . . . . .
C9 C 0.2102(5) 0.4776(2) 0.1842(7) 0.097(2) Uani 1 1 d . . . . .
H9 H 0.222805 0.502165 0.146102 0.117 Uiso 1 1 calc R U . . .
C17 C -0.0128(5) 0.2990(3) -0.0673(6) 0.106(2) Uani 1 1 d . . . . .
H17A H -0.069241 0.309147 -0.080052 0.159 Uiso 1 1 calc R U . . .
H17B H -0.010731 0.270001 -0.093545 0.159 Uiso 1 1 calc R U . . .
H17C H 0.021704 0.316749 -0.107404 0.159 Uiso 1 1 calc R U . . .
C1 C 0.2816(2) 0.30326(12) 0.1670(3) 0.0487(8) Uani 1 1 d . . . . .
C35 C 0.5683(3) 0.31357(12) 0.3880(3) 0.0489(8) Uani 1 1 d . . . . .
C12 C 0.1754(4) 0.4049(2) 0.2975(5) 0.0794(14) Uani 1 1 d . . . . .
H12 H 0.164590 0.380203 0.336552 0.095 Uiso 1 1 calc R U . . .
C31 C 0.6212(4) 0.3831(2) -0.0505(5) 0.0849(15) Uani 1 1 d . . . . .
H31A H 0.638008 0.403450 -0.103174 0.127 Uiso 1 1 calc R U . . .
H31B H 0.561394 0.381437 -0.059442 0.127 Uiso 1 1 calc R U . . .
H31C H 0.643830 0.355508 -0.064159 0.127 Uiso 1 1 calc R U . . .
C46 C 0.3676(5) 0.3410(2) 0.4901(8) 0.094(2) Uani 1 1 d . . . . .
H46A H 0.348881 0.316206 0.526992 0.141 Uiso 1 1 calc R U . . .
H46B H 0.348941 0.339184 0.410799 0.141 Uiso 1 1 calc R U . . .
H46C H 0.345204 0.366310 0.519989 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5997(4) 0.51551(18) 0.0467(5) 0.0838(16) Uani 1 1 d . . . . .
H26 H 0.602070 0.537517 -0.004977 0.101 Uiso 1 1 calc R U . . .
C41 C 0.6863(3) 0.28871(17) 0.2810(4) 0.0670(11) Uani 1 1 d . . . . .
H41 H 0.689047 0.319452 0.265480 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5554(2) 0.38285(12) 0.2858(3) 0.0450(7) Uani 1 1 d . . . . .
C45 C 0.4960(6) 0.3425(2) 0.6344(5) 0.093(2) Uani 1 1 d . . . . .
H45A H 0.468374 0.364200 0.672517 0.139 Uiso 1 1 calc R U . . .
H45B H 0.554857 0.348149 0.643683 0.139 Uiso 1 1 calc R U . . .
H45C H 0.486127 0.314984 0.665741 0.139 Uiso 1 1 calc R U . . .
C21 C 0.6695(3) 0.41482(15) 0.3693(4) 0.0630(11) Uani 1 1 d . . . . .
H21 H 0.711535 0.434999 0.386944 0.076 Uiso 1 1 calc R U . . .
C43 C 0.6804(4) 0.2650(2) 0.1687(5) 0.0934(18) Uani 1 1 d . . . . .
H43A H 0.687366 0.234846 0.182263 0.140 Uiso 1 1 calc R U . . .
H43B H 0.723268 0.275108 0.127163 0.140 Uiso 1 1 calc R U . . .
H43C H 0.626728 0.270181 0.126074 0.140 Uiso 1 1 calc R U . . .
C40 C 0.5026(3) 0.30683(13) 0.4509(3) 0.0522(9) Uani 1 1 d . . . . .
C27 C 0.6235(4) 0.47497(18) 0.0201(4) 0.0742(13) Uani 1 1 d . . . . .
H27 H 0.640608 0.469815 -0.049708 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5953(3) 0.45168(13) 0.1997(3) 0.0548(9) Uani 1 1 d . . . . .
C4 C 0.2122(4) 0.25589(18) 0.3283(4) 0.0765(14) Uani 1 1 d . . . . .
H4 H 0.189771 0.240362 0.383196 0.092 Uiso 1 1 calc R U . . .
C3 C 0.1689(3) 0.29029(18) 0.2757(4) 0.0699(12) Uani 1 1 d . . . . .
H3 H 0.117450 0.298225 0.295768 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0187(3) 0.30061(19) 0.0572(5) 0.0820(15) Uani 1 1 d . . . . .
H16 H 0.067903 0.282035 0.069541 0.098 Uiso 1 1 calc R U . . .
C22 C 0.6631(3) 0.37764(15) 0.4204(4) 0.0617(11) Uani 1 1 d . . . . .
H22 H 0.699363 0.367125 0.480857 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6073(5) 0.5302(2) 0.4122(6) 0.105(2) Uani 1 1 d . . . . .
H33A H 0.657948 0.514017 0.427521 0.157 Uiso 1 1 calc R U . . .
H33B H 0.587673 0.537619 0.481814 0.157 Uiso 1 1 calc R U . . .
H33C H 0.617770 0.555920 0.372371 0.157 Uiso 1 1 calc R U . . .
C39 C 0.4778(3) 0.26442(14) 0.4604(4) 0.0632(11) Uani 1 1 d . . . . .
H39 H 0.434047 0.258162 0.500772 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2115(5) 0.4785(3) 0.2991(8) 0.110(2) Uani 1 1 d . . . . .
H10 H 0.222875 0.504037 0.338149 0.131 Uiso 1 1 calc R U . . .
C8 C 0.1900(4) 0.43987(16) 0.1251(5) 0.0770(13) Uani 1 1 d . . . . .
H8 H 0.189506 0.439048 0.047498 0.092 Uiso 1 1 calc R U . . .
C2 C 0.2027(3) 0.31274(14) 0.1931(3) 0.0546(9) Uani 1 1 d . . . . .
C37 C 0.5833(3) 0.23933(14) 0.3550(4) 0.0606(10) Uani 1 1 d . . . . .
H37 H 0.610188 0.216487 0.325418 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0448(5) 0.2826(3) 0.1299(9) 0.123(3) Uani 1 1 d . . . . .
H18A H -0.025064 0.287513 0.207906 0.185 Uiso 1 1 calc R U . . .
H18B H -0.051439 0.252411 0.116625 0.185 Uiso 1 1 calc R U . . .
H18C H -0.097515 0.296680 0.110391 0.185 Uiso 1 1 calc R U . . .
C5 C 0.2885(3) 0.24499(16) 0.2984(5) 0.0736(13) Uani 1 1 d . . . . .
H5 H 0.316292 0.221119 0.331141 0.088 Uiso 1 1 calc R U . . .
C38 C 0.5165(3) 0.23170(14) 0.4114(4) 0.0651(11) Uani 1 1 d . . . . .
H38 H 0.497096 0.203839 0.416609 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6115(3) 0.28108(13) 0.3414(3) 0.0539(9) Uani 1 1 d . . . . .
C14 C -0.0157(9) 0.4129(5) 0.0121(14) 0.102(4) Uani 0.644(6) 1 d D U P A 1
H14A H -0.067690 0.427976 -0.002063 0.152 Uiso 0.644(6) 1 calc R U P A 1
H14B H -0.001387 0.401585 -0.057251 0.152 Uiso 0.644(6) 1 calc R U P A 1
H14C H 0.027259 0.432112 0.044341 0.152 Uiso 0.644(6) 1 calc R U P A 1
C7 C 0.1708(3) 0.40397(15) 0.1819(4) 0.0621(10) Uani 1 1 d . . . . .
C15 C -0.0337(10) 0.3908(6) 0.2122(13) 0.114(4) Uani 0.644(6) 1 d D U P A 1
H15A H 0.013969 0.407496 0.242196 0.170 Uiso 0.644(6) 1 calc R U P A 1
H15B H -0.038124 0.366229 0.259072 0.170 Uiso 0.644(6) 1 calc R U P A 1
H15C H -0.083206 0.407938 0.210230 0.170 Uiso 0.644(6) 1 calc R U P A 1
C44 C 0.4621(4) 0.34284(14) 0.5097(4) 0.0615(11) Uani 1 1 d . . . . .
H44 H 0.479042 0.369939 0.478297 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3250(3) 0.26883(15) 0.2204(4) 0.0636(10) Uani 1 1 d . . . . .
H6 H 0.377948 0.261885 0.203887 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6224(3) 0.44148(14) 0.0967(4) 0.0597(10) Uani 1 1 d . . . . .
C32 C 0.5411(4) 0.50339(16) 0.3403(4) 0.0738(14) Uani 1 1 d . . . . .
H32 H 0.534885 0.476523 0.380551 0.089 Uiso 1 1 calc R U . . .
C24 C 0.5697(3) 0.49215(14) 0.2283(4) 0.0646(11) Uani 1 1 d . . . . .
C29 C 0.6533(3) 0.39743(17) 0.0688(4) 0.0670(11) Uani 1 1 d . . . . .
H29 H 0.632589 0.376969 0.120498 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4562(5) 0.5260(2) 0.3255(6) 0.0955(18) Uani 1 1 d . . . . .
H34A H 0.440086 0.532030 0.398111 0.143 Uiso 1 1 calc R U . . .
H34B H 0.415199 0.507751 0.284174 0.143 Uiso 1 1 calc R U . . .
H34C H 0.460074 0.552267 0.285123 0.143 Uiso 1 1 calc R U . . .
C25 C 0.5725(4) 0.52428(17) 0.1473(5) 0.0780(14) Uani 1 1 d . . . . .
H25 H 0.555602 0.551924 0.162290 0.094 Uiso 1 1 calc R U . . .
C42 C 0.7667(4) 0.2762(3) 0.3568(7) 0.112(2) Uani 1 1 d . . . . .
H42A H 0.768444 0.245671 0.366468 0.167 Uiso 1 1 calc R U . . .
H42B H 0.767838 0.289763 0.428830 0.167 Uiso 1 1 calc R U . . .
H42C H 0.814097 0.285299 0.322602 0.167 Uiso 1 1 calc R U . . .
O2 O 0.0643(16) 0.3049(7) 0.498(2) 0.181(5) Uani 0.464(10) 1 d D U P B 1
C47A C 0.1470(16) 0.3130(10) 0.552(2) 0.181(5) Uani 0.536(10) 1 d D U P B 2
H47C H 0.196485 0.315303 0.515313 0.217 Uiso 0.536(10) 1 calc R U P B 2
H47D H 0.143334 0.284075 0.580844 0.217 Uiso 0.536(10) 1 calc R U P B 2
C49 C 0.0389(17) 0.3762(7) 0.543(3) 0.182(5) Uani 0.464(10) 1 d D U P B 1
H49A H 0.043910 0.395890 0.481848 0.219 Uiso 0.464(10) 1 calc R U P B 1
H49B H 0.006408 0.389798 0.595629 0.219 Uiso 0.464(10) 1 calc R U P B 1
C50A C 0.0141(14) 0.3422(11) 0.537(2) 0.184(5) Uani 0.536(10) 1 d D U P B 2
H50C H -0.023602 0.320685 0.559697 0.221 Uiso 0.536(10) 1 calc R U P B 2
H50D H -0.018292 0.363908 0.492771 0.221 Uiso 0.536(10) 1 calc R U P B 2
C49A C 0.0639(15) 0.3612(10) 0.635(2) 0.183(5) Uani 0.536(10) 1 d D U P B 2
H49C H 0.039357 0.354306 0.702164 0.220 Uiso 0.536(10) 1 calc R U P B 2
H49D H 0.064364 0.392083 0.626917 0.220 Uiso 0.536(10) 1 calc R U P B 2
O1 O 0.1752(10) 0.5216(6) 0.6871(15) 0.143(3) Uani 0.464(10) 1 d D U P B 1
C61 C 0.0958(14) 0.4730(10) 0.794(2) 0.153(4) Uani 0.464(10) 1 d D U P B 1
H61A H 0.093096 0.442122 0.800277 0.184 Uiso 0.464(10) 1 calc R U P B 1
H61B H 0.081135 0.486127 0.861699 0.184 Uiso 0.464(10) 1 calc R U P B 1
C60 C 0.1869(14) 0.4887(9) 0.767(2) 0.144(4) Uani 0.464(10) 1 d D U P B 1
H60A H 0.219623 0.499024 0.835608 0.173 Uiso 0.464(10) 1 calc R U P B 1
H60B H 0.216419 0.464957 0.738470 0.173 Uiso 0.464(10) 1 calc R U P B 1
C63 C 0.1051(14) 0.5082(9) 0.6124(19) 0.144(3) Uani 0.464(10) 1 d D U P B 1
H63 H 0.096079 0.510421 0.534408 0.173 Uiso 0.464(10) 1 calc R U P B 1
C62 C 0.0441(13) 0.4882(10) 0.696(2) 0.149(4) Uani 0.464(10) 1 d D U P B 1
H62A H 0.005918 0.509893 0.716329 0.179 Uiso 0.464(10) 1 calc R U P B 1
H62B H 0.011647 0.464809 0.659047 0.179 Uiso 0.464(10) 1 calc R U P B 1
C14A C 0.0048(16) 0.4084(9) -0.029(2) 0.092(5) Uani 0.356(6) 1 d D U P A 2
H14D H 0.048887 0.428050 -0.003612 0.137 Uiso 0.356(6) 1 calc R U P A 2
H14E H -0.044148 0.424118 -0.059268 0.137 Uiso 0.356(6) 1 calc R U P A 2
H14F H 0.021910 0.390374 -0.086956 0.137 Uiso 0.356(6) 1 calc R U P A 2
C15A C -0.0330(17) 0.4081(9) 0.168(2) 0.101(5) Uani 0.356(6) 1 d D U P A 2
H15D H -0.034639 0.390118 0.232538 0.151 Uiso 0.356(6) 1 calc R U P A 2
H15E H -0.085882 0.422028 0.149225 0.151 Uiso 0.356(6) 1 calc R U P A 2
H15F H 0.009963 0.429222 0.184339 0.151 Uiso 0.356(6) 1 calc R U P A 2
C13 C -0.0240(10) 0.3763(5) 0.0936(12) 0.089(4) Uani 0.644(6) 1 d D U P A 1
H13 H -0.075408 0.361050 0.064935 0.107 Uiso 0.644(6) 1 calc R U P A 1
O2A O 0.0731(14) 0.3236(8) 0.4758(17) 0.185(5) Uani 0.536(10) 1 d D U P B 2
C48A C 0.1494(15) 0.3449(10) 0.646(2) 0.182(5) Uani 0.536(10) 1 d D U P B 2
H48C H 0.164822 0.331316 0.718401 0.218 Uiso 0.536(10) 1 calc R U P B 2
H48D H 0.188657 0.367712 0.636960 0.218 Uiso 0.536(10) 1 calc R U P B 2
C48 C 0.1228(18) 0.3637(8) 0.601(3) 0.185(5) Uani 0.464(10) 1 d D U P B 1
H48A H 0.128884 0.371403 0.679636 0.222 Uiso 0.464(10) 1 calc R U P B 1
H48B H 0.166465 0.377668 0.565939 0.222 Uiso 0.464(10) 1 calc R U P B 1
C47 C 0.1268(19) 0.3161(9) 0.587(3) 0.184(5) Uani 0.464(10) 1 d D U P B 1
H47A H 0.181350 0.307699 0.569294 0.221 Uiso 0.464(10) 1 calc R U P B 1
H47B H 0.116904 0.301850 0.655623 0.221 Uiso 0.464(10) 1 calc R U P B 1
C50 C -0.0014(16) 0.3351(9) 0.499(3) 0.183(5) Uani 0.464(10) 1 d D U P B 1
H50A H -0.040712 0.325272 0.548199 0.219 Uiso 0.464(10) 1 calc R U P B 1
H50B H -0.031021 0.339222 0.424339 0.219 Uiso 0.464(10) 1 calc R U P B 1
C63A C 0.1198(12) 0.5242(7) 0.5995(19) 0.144(4) Uani 0.536(10) 1 d D U P B 2
H63A H 0.105792 0.549314 0.559837 0.173 Uiso 0.536(10) 1 calc R U P B 2
C60A C 0.2024(12) 0.4779(8) 0.7232(18) 0.145(4) Uani 0.536(10) 1 d D U P B 2
H60C H 0.245294 0.487639 0.781909 0.174 Uiso 0.536(10) 1 calc R U P B 2
H60D H 0.214873 0.448693 0.703289 0.174 Uiso 0.536(10) 1 calc R U P B 2
C61A C 0.1198(12) 0.4803(9) 0.7610(18) 0.148(3) Uani 0.536(10) 1 d D U P B 2
H61C H 0.118281 0.501759 0.819111 0.177 Uiso 0.536(10) 1 calc R U P B 2
H61D H 0.102942 0.452833 0.788513 0.177 Uiso 0.536(10) 1 calc R U P B 2
C62A C 0.0649(12) 0.4933(8) 0.6504(18) 0.145(3) Uani 0.536(10) 1 d D U P B 2
H62C H 0.051580 0.468680 0.601834 0.174 Uiso 0.536(10) 1 calc R U P B 2
H62D H 0.013563 0.506809 0.665271 0.174 Uiso 0.536(10) 1 calc R U P B 2
O1A O 0.1980(8) 0.5049(5) 0.6281(13) 0.140(3) Uani 0.536(10) 1 d D U P B 2
P2 P 0.80492(13) 0.38132(8) 0.71387(14) 0.1085(6) Uani 1 1 d D U . . .
F4 F 0.7982(7) 0.3489(3) 0.8193(7) 0.139(3) Uani 0.644(6) 1 d D U P A 1
F3A F 0.8794(10) 0.4160(6) 0.7331(14) 0.155(4) Uani 0.356(6) 1 d D U P A 2
F1A F 0.7378(11) 0.3469(5) 0.6714(15) 0.137(4) Uani 0.356(6) 1 d D U P A 2
F6A F 0.7378(10) 0.4139(6) 0.6937(17) 0.157(4) Uani 0.356(6) 1 d D U P A 2
F2A F 0.8248(9) 0.3837(7) 0.5844(10) 0.140(4) Uani 0.356(6) 1 d D U P A 2
F5A F 0.8762(13) 0.3443(6) 0.7176(17) 0.161(5) Uani 0.356(6) 1 d D U P A 2
F5 F 0.8994(5) 0.3780(5) 0.7442(9) 0.169(3) Uani 0.644(6) 1 d D U P A 1
F2 F 0.7948(8) 0.4137(3) 0.6129(7) 0.152(3) Uani 0.644(6) 1 d D U P A 1
F1 F 0.8046(8) 0.3447(3) 0.6271(9) 0.154(3) Uani 0.644(6) 1 d D U P A 1
F6 F 0.7057(5) 0.3746(4) 0.6944(8) 0.148(3) Uani 0.644(6) 1 d D U P A 1
F3 F 0.7904(7) 0.4175(3) 0.8001(6) 0.143(3) Uani 0.644(6) 1 d D U P A 1
F4A F 0.8115(13) 0.3739(8) 0.8373(11) 0.158(5) Uani 0.356(6) 1 d D 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 Cl1 2.3458(10) . ?
Au1 S2 2.3450(11) . ?
Au1 S1 2.3221(10) . ?
Au1 C1 2.046(4) . ?
S3 C19 1.632(4) . ?
S2 C19 1.704(4) . ?
S1 P1 2.0409(15) . ?
P1 N1 1.633(4) . ?
P1 C2 1.793(4) . ?
P1 C7 1.800(5) . ?
N2 C35 1.449(5) . ?
N2 C20 1.345(5) . ?
N2 C22 1.383(5) . ?
N3 C20 1.347(5) . ?
N3 C21 1.382(5) . ?
N3 C23 1.454(5) . ?
N1 C13A 1.524(8) . ?
N1 C16 1.480(7) . ?
N1 C13 1.517(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(9) . ?
C11 C10 1.348(12) . ?
C13A H13A 0.9800 . ?
C13A C14A 1.525(9) . ?
C13A C15A 1.523(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.519(7) . ?
C19 C20 1.478(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(12) . ?
C9 C8 1.391(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.513(9) . ?
C1 C2 1.386(6) . ?
C1 C6 1.393(6) . ?
C35 C40 1.400(6) . ?
C35 C36 1.391(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.378(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C29 1.523(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C44 1.517(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(9) . ?
C26 C25 1.366(9) . ?
C41 H41 0.9800 . ?
C41 C43 1.529(8) . ?
C41 C36 1.510(7) . ?
C41 C42 1.535(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C44 1.523(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.324(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C40 C39 1.393(6) . ?
C40 C44 1.521(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(7) . ?
C23 C28 1.401(7) . ?
C23 C24 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(8) . ?
C4 C5 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(7) . ?
C16 H16 0.9800 . ?
C16 C18 1.540(10) . ?
C22 H22 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.532(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.371(7) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.369(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.371(7) . ?
C37 C36 1.398(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C38 H38 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.521(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C13 1.522(8) . ?
C44 H44 0.9800 . ?
C6 H6 0.9300 . ?
C28 C29 1.516(7) . ?
C32 H32 0.9800 . ?
C32 C24 1.519(8) . ?
C32 C34 1.533(10) . ?
C24 C25 1.401(7) . ?
C29 H29 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C25 H25 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O2 C47 1.415(18) . ?
O2 C50 1.425(18) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A O2A 1.445(17) . ?
C47A C48A 1.495(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.491(18) . ?
C49 C50 1.501(19) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C49A 1.458(17) . ?
C50A O2A 1.406(18) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C48A 1.463(18) . ?
O1 C60 1.403(17) . ?
O1 C63 1.412(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C60 1.622(16) . ?
C61 C62 1.429(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C63 H63 0.9300 . ?
C63 C62 1.623(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C13 H13 0.9800 . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.497(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C63A H63A 0.9300 . ?
C63A C62A 1.495(17) . ?
C63A O1A 1.402(17) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C61A 1.469(17) . ?
C60A O1A 1.414(16) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.549(17) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
P2 F4 1.634(9) . ?
P2 F3A 1.613(12) . ?
P2 F1A 1.564(13) . ?
P2 F6A 1.484(12) . ?
P2 F2A 1.630(12) . ?
P2 F5A 1.629(13) . ?
P2 F5 1.527(9) . ?
P2 F2 1.569(8) . ?
P2 F1 1.545(8) . ?
P2 F6 1.604(9) . ?
P2 F3 1.569(7) . ?
P2 F4A 1.488(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 Cl1 91.10(4) . . ?
S1 Au1 Cl1 88.20(4) . . ?
S1 Au1 S2 174.33(4) . . ?
C1 Au1 Cl1 171.71(11) . . ?
C1 Au1 S2 92.65(11) . . ?
C1 Au1 S1 88.79(11) . . ?
C19 S2 Au1 99.85(13) . . ?
P1 S1 Au1 94.48(5) . . ?
N1 P1 S1 113.20(18) . . ?
N1 P1 C2 110.2(2) . . ?
N1 P1 C7 111.7(2) . . ?
C2 P1 S1 103.27(15) . . ?
C2 P1 C7 107.4(2) . . ?
C7 P1 S1 110.62(17) . . ?
C20 N2 C35 125.3(3) . . ?
C20 N2 C22 108.7(3) . . ?
C22 N2 C35 125.6(3) . . ?
C20 N3 C21 108.7(3) . . ?
C20 N3 C23 126.9(3) . . ?
C21 N3 C23 123.6(3) . . ?
C13A N1 P1 118.5(15) . . ?
C16 N1 P1 117.3(3) . . ?
C16 N1 C13A 117.5(15) . . ?
C16 N1 C13 114.1(9) . . ?
C13 N1 P1 127.0(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(7) . . ?
N1 C13A H13A 104.6 . . ?
N1 C13A C14A 114.0(18) . . ?
C14A C13A H13A 104.6 . . ?
C15A C13A N1 116.0(18) . . ?
C15A C13A H13A 104.6 . . ?
C15A C13A C14A 112(2) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
S3 C19 S2 127.5(2) . . ?
C20 C19 S3 117.9(3) . . ?
C20 C19 S2 114.7(3) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C2 C1 Au1 119.8(3) . . ?
C2 C1 C6 119.0(4) . . ?
C6 C1 Au1 121.2(3) . . ?
C40 C35 N2 118.3(4) . . ?
C36 C35 N2 117.2(4) . . ?
C36 C35 C40 124.4(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 C11 119.8(6) . . ?
C7 C12 H12 120.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(5) . . ?
C43 C41 H41 107.8 . . ?
C43 C41 C42 110.3(5) . . ?
C36 C41 H41 107.8 . . ?
C36 C41 C43 112.7(5) . . ?
C36 C41 C42 110.2(4) . . ?
C42 C41 H41 107.8 . . ?
N2 C20 N3 107.1(3) . . ?
N2 C20 C19 127.1(3) . . ?
N3 C20 C19 125.5(3) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
N3 C21 H21 126.1 . . ?
C22 C21 N3 107.8(4) . . ?
C22 C21 H21 126.1 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C40 C44 122.9(4) . . ?
C39 C40 C35 115.8(4) . . ?
C39 C40 C44 121.3(4) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C28 C23 N3 116.8(4) . . ?
C24 C23 N3 118.6(4) . . ?
C24 C23 C28 124.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
N1 C16 C17 113.3(5) . . ?
N1 C16 H16 106.8 . . ?
N1 C16 C18 110.2(6) . . ?
C17 C16 H16 106.8 . . ?
C17 C16 C18 112.6(6) . . ?
C18 C16 H16 106.8 . . ?
N2 C22 H22 126.2 . . ?
C21 C22 N2 107.7(3) . . ?
C21 C22 H22 126.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C11 C10 C9 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.2 . . ?
C1 C2 P1 116.6(3) . . ?
C3 C2 P1 122.2(4) . . ?
C3 C2 C1 121.1(4) . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C35 C36 C41 123.7(4) . . ?
C35 C36 C37 116.4(4) . . ?
C37 C36 C41 119.8(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C12 C7 P1 118.1(4) . . ?
C8 C7 P1 121.8(4) . . ?
C8 C7 C12 119.9(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C46 C44 C45 112.0(6) . . ?
C46 C44 C40 112.7(4) . . ?
C46 C44 H44 107.5 . . ?
C45 C44 H44 107.5 . . ?
C40 C44 C45 109.3(4) . . ?
C40 C44 H44 107.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 H6 120.3 . . ?
C27 C28 C23 116.3(5) . . ?
C27 C28 C29 120.1(5) . . ?
C23 C28 C29 123.5(4) . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C34 111.2(5) . . ?
C24 C32 C33 110.6(5) . . ?
C24 C32 H32 107.5 . . ?
C24 C32 C34 112.2(4) . . ?
C34 C32 H32 107.5 . . ?
C23 C24 C32 124.4(4) . . ?
C23 C24 C25 116.3(5) . . ?
C25 C24 C32 119.3(5) . . ?
C30 C29 C31 110.3(5) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C28 C29 C30 110.6(5) . . ?
C28 C29 C31 113.1(4) . . ?
C28 C29 H29 107.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 O2 C50 106.5(17) . . ?
H47C C47A H47D 108.8 . . ?
O2A C47A H47C 110.7 . . ?
O2A C47A H47D 110.7 . . ?
O2A C47A C48A 105.1(15) . . ?
C48A C47A H47C 110.7 . . ?
C48A C47A H47D 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C48 C49 C50 105.3(16) . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H50C C50A H50D 108.9 . . ?
C49A C50A H50C 110.9 . . ?
C49A C50A H50D 110.9 . . ?
O2A C50A H50C 110.9 . . ?
O2A C50A H50D 110.9 . . ?
O2A C50A C49A 104.3(15) . . ?
C50A C49A H49C 109.6 . . ?
C50A C49A H49D 109.6 . . ?
C50A C49A C48A 110.2(14) . . ?
H49C C49A H49D 108.1 . . ?
C48A C49A H49C 109.6 . . ?
C48A C49A H49D 109.6 . . ?
C60 O1 C63 104.0(17) . . ?
H61A C61 H61B 109.4 . . ?
C60 C61 H61A 111.6 . . ?
C60 C61 H61B 111.6 . . ?
C62 C61 H61A 111.6 . . ?
C62 C61 H61B 111.6 . . ?
C62 C61 C60 100.8(14) . . ?
O1 C60 C61 108.2(15) . . ?
O1 C60 H60A 110.1 . . ?
O1 C60 H60B 110.1 . . ?
C61 C60 H60A 110.1 . . ?
C61 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
O1 C63 H63 128.5 . . ?
O1 C63 C62 103.1(15) . . ?
C62 C63 H63 128.5 . . ?
C61 C62 C63 107.2(14) . . ?
C61 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N1 C13 C14 112.9(11) . . ?
N1 C13 C15 110.2(10) . . ?
N1 C13 H13 106.4 . . ?
C14 C13 C15 113.9(12) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
C50A O2A C47A 108.9(16) . . ?
C47A C48A H48C 111.1 . . ?
C47A C48A H48D 111.1 . . ?
C49A C48A C47A 103.5(14) . . ?
C49A C48A H48C 111.1 . . ?
C49A C48A H48D 111.1 . . ?
H48C C48A H48D 109.0 . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
C49 C48 C47 105.0(15) . . ?
H48A C48 H48B 108.8 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
O2 C47 C48 107.0(16) . . ?
O2 C47 H47A 110.3 . . ?
O2 C47 H47B 110.3 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O2 C50 C49 106.3(17) . . ?
O2 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C62A C63A H63A 129.6 . . ?
O1A C63A H63A 129.6 . . ?
O1A C63A C62A 100.9(15) . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A H60C 110.6 . . ?
C61A C60A H60D 110.6 . . ?
O1A C60A H60C 110.6 . . ?
O1A C60A H60D 110.6 . . ?
O1A C60A C61A 105.6(14) . . ?
C60A C61A H61C 111.6 . . ?
C60A C61A H61D 111.6 . . ?
C60A C61A C62A 100.9(14) . . ?
H61C C61A H61D 109.4 . . ?
C62A C61A H61C 111.6 . . ?
C62A C61A H61D 111.6 . . ?
C63A C62A C61A 102.4(14) . . ?
C63A C62A H62C 111.3 . . ?
C63A C62A H62D 111.3 . . ?
C61A C62A H62C 111.3 . . ?
C61A C62A H62D 111.3 . . ?
H62C C62A H62D 109.2 . . ?
C63A O1A C60A 113.6(14) . . ?
F3A P2 F2A 82.3(8) . . ?
F3A P2 F5A 87.7(10) . . ?
F1A P2 F3A 168.7(10) . . ?
F1A P2 F2A 86.5(9) . . ?
F1A P2 F5A 88.8(11) . . ?
F6A P2 F3A 94.5(10) . . ?
F6A P2 F1A 87.6(9) . . ?
F6A P2 F2A 92.6(10) . . ?
F6A P2 F5A 172.2(10) . . ?
F6A P2 F4A 102.8(11) . . ?
F5A P2 F2A 80.2(10) . . ?
F5 P2 F4 86.7(6) . . ?
F5 P2 F2 103.0(7) . . ?
F5 P2 F1 91.3(7) . . ?
F5 P2 F6 167.4(7) . . ?
F5 P2 F3 97.2(6) . . ?
F2 P2 F4 170.0(6) . . ?
F2 P2 F6 88.5(6) . . ?
F2 P2 F3 92.0(5) . . ?
F1 P2 F4 93.9(6) . . ?
F1 P2 F2 88.1(6) . . ?
F1 P2 F6 83.8(6) . . ?
F1 P2 F3 171.3(6) . . ?
F6 P2 F4 82.1(6) . . ?
F3 P2 F4 84.5(5) . . ?
F3 P2 F6 87.5(6) . . ?
F4A P2 F3A 90.5(9) . . ?
F4A P2 F1A 99.9(10) . . ?
F4A P2 F2A 163.4(10) . . ?
F4A P2 F5A 84.6(10) . . ?

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 S2 C19 S3 2.9(3) . . . . ?
Au1 S2 C19 C20 -178.5(2) . . . . ?
Au1 C1 C2 P1 3.3(4) . . . . ?
Au1 C1 C2 C3 -179.0(4) . . . . ?
Au1 C1 C6 C5 -177.2(4) . . . . ?
S3 C19 C20 N2 117.1(4) . . . . ?
S3 C19 C20 N3 -55.7(5) . . . . ?
S2 C19 C20 N2 -61.7(5) . . . . ?
S2 C19 C20 N3 125.5(4) . . . . ?
S1 P1 N1 C13A -86.7(12) . . . . ?
S1 P1 N1 C16 64.1(4) . . . . ?
S1 P1 N1 C13 -100.4(8) . . . . ?
S1 P1 C2 C1 26.6(3) . . . . ?
S1 P1 C2 C3 -151.2(4) . . . . ?
S1 P1 C7 C12 -153.2(4) . . . . ?
S1 P1 C7 C8 22.6(4) . . . . ?
P1 N1 C13A C14A 49(3) . . . . ?
P1 N1 C13A C15A -83(2) . . . . ?
P1 N1 C16 C17 -98.8(6) . . . . ?
P1 N1 C16 C18 134.0(5) . . . . ?
P1 N1 C13 C14 49.0(15) . . . . ?
P1 N1 C13 C15 -79.5(14) . . . . ?
N2 C35 C40 C39 175.2(3) . . . . ?
N2 C35 C40 C44 -7.1(5) . . . . ?
N2 C35 C36 C41 5.9(5) . . . . ?
N2 C35 C36 C37 -175.5(3) . . . . ?
N3 C21 C22 N2 0.6(6) . . . . ?
N3 C23 C28 C27 -173.3(4) . . . . ?
N3 C23 C28 C29 3.8(6) . . . . ?
N3 C23 C24 C32 -5.8(7) . . . . ?
N3 C23 C24 C25 173.1(4) . . . . ?
N1 P1 C2 C1 147.7(3) . . . . ?
N1 P1 C2 C3 -30.0(5) . . . . ?
N1 P1 C7 C12 79.7(4) . . . . ?
N1 P1 C7 C8 -104.5(4) . . . . ?
C11 C12 C7 P1 178.4(5) . . . . ?
C11 C12 C7 C8 2.6(8) . . . . ?
C13A N1 C16 C17 52.3(14) . . . . ?
C13A N1 C16 C18 -74.9(14) . . . . ?
C9 C8 C7 P1 -178.8(5) . . . . ?
C9 C8 C7 C12 -3.0(8) . . . . ?
C35 N2 C20 N3 -171.6(4) . . . . ?
C35 N2 C20 C19 14.5(6) . . . . ?
C35 N2 C22 C21 171.8(4) . . . . ?
C35 C40 C39 C38 0.5(6) . . . . ?
C35 C40 C44 C46 133.7(5) . . . . ?
C35 C40 C44 C45 -101.0(5) . . . . ?
C12 C11 C10 C9 -3.0(12) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C26 C27 C28 C29 -176.7(5) . . . . ?
C20 N2 C35 C40 -82.9(5) . . . . ?
C20 N2 C35 C36 95.9(5) . . . . ?
C20 N2 C22 C21 -1.3(5) . . . . ?
C20 N3 C21 C22 0.3(6) . . . . ?
C20 N3 C23 C28 -73.2(6) . . . . ?
C20 N3 C23 C24 112.7(5) . . . . ?
C21 N3 C20 N2 -1.1(5) . . . . ?
C21 N3 C20 C19 172.9(4) . . . . ?
C21 N3 C23 C28 95.5(5) . . . . ?
C21 N3 C23 C24 -78.6(6) . . . . ?
C43 C41 C36 C35 -132.4(5) . . . . ?
C43 C41 C36 C37 49.1(6) . . . . ?
C40 C35 C36 C41 -175.4(4) . . . . ?
C40 C35 C36 C37 3.2(6) . . . . ?
C40 C39 C38 C37 2.6(7) . . . . ?
C27 C26 C25 C24 1.4(9) . . . . ?
C27 C28 C29 C30 79.4(6) . . . . ?
C27 C28 C29 C31 -44.9(6) . . . . ?
C23 N3 C20 N2 169.1(4) . . . . ?
C23 N3 C20 C19 -17.0(7) . . . . ?
C23 N3 C21 C22 -170.3(4) . . . . ?
C23 C28 C29 C30 -97.6(5) . . . . ?
C23 C28 C29 C31 138.1(5) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C4 C3 C2 P1 173.4(4) . . . . ?
C4 C3 C2 C1 -4.3(7) . . . . ?
C4 C5 C6 C1 -3.3(8) . . . . ?
C3 C4 C5 C6 3.0(9) . . . . ?
C16 N1 C13A C14A -102(2) . . . . ?
C16 N1 C13A C15A 127(2) . . . . ?
C16 N1 C13 C14 -115.9(12) . . . . ?
C16 N1 C13 C15 115.5(12) . . . . ?
C22 N2 C35 C40 105.1(5) . . . . ?
C22 N2 C35 C36 -76.1(5) . . . . ?
C22 N2 C20 N3 1.5(5) . . . . ?
C22 N2 C20 C19 -172.4(4) . . . . ?
C33 C32 C24 C23 107.3(6) . . . . ?
C33 C32 C24 C25 -71.6(7) . . . . ?
C39 C40 C44 C46 -48.7(6) . . . . ?
C39 C40 C44 C45 76.5(6) . . . . ?
C10 C11 C12 C7 0.5(11) . . . . ?
C10 C9 C8 C7 0.5(10) . . . . ?
C8 C9 C10 C11 2.5(12) . . . . ?
C2 P1 N1 C13A 158.3(12) . . . . ?
C2 P1 N1 C16 -50.9(5) . . . . ?
C2 P1 N1 C13 144.5(8) . . . . ?
C2 P1 C7 C12 -41.2(5) . . . . ?
C2 P1 C7 C8 134.6(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C38 C37 C36 C35 0.1(6) . . . . ?
C38 C37 C36 C41 178.7(4) . . . . ?
C36 C35 C40 C39 -3.5(6) . . . . ?
C36 C35 C40 C44 174.2(4) . . . . ?
C36 C37 C38 C39 -2.9(7) . . . . ?
C7 P1 N1 C13A 39.0(13) . . . . ?
C7 P1 N1 C16 -170.2(4) . . . . ?
C7 P1 N1 C13 25.2(8) . . . . ?
C7 P1 C2 C1 -90.4(4) . . . . ?
C7 P1 C2 C3 91.9(4) . . . . ?
C44 C40 C39 C38 -177.2(4) . . . . ?
C6 C1 C2 P1 -173.8(3) . . . . ?
C6 C1 C2 C3 3.9(6) . . . . ?
C28 C23 C24 C32 -179.4(4) . . . . ?
C28 C23 C24 C25 -0.5(7) . . . . ?
C32 C24 C25 C26 178.5(5) . . . . ?
C24 C23 C28 C27 0.5(6) . . . . ?
C24 C23 C28 C29 177.6(4) . . . . ?
C34 C32 C24 C23 -127.9(5) . . . . ?
C34 C32 C24 C25 53.2(7) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C42 C41 C36 C35 103.9(6) . . . . ?
C42 C41 C36 C37 -74.7(6) . . . . ?
C49 C48 C47 O2 19(3) . . . . ?
C50A C49A C48A C47A -3(4) . . . . ?
C49A C50A O2A C47A 27(4) . . . . ?
O1 C63 C62 C61 -28(3) . . . . ?
C60 O1 C63 C62 40(3) . . . . ?
C60 C61 C62 C63 4(3) . . . . ?
C63 O1 C60 C61 -39(3) . . . . ?
C62 C61 C60 O1 20(3) . . . . ?
C13 N1 C16 C17 67.7(9) . . . . ?
C13 N1 C16 C18 -59.5(9) . . . . ?
O2A C47A C48A C49A 19(4) . . . . ?
O2A C50A C49A C48A -14(4) . . . . ?
C48A C47A O2A C50A -29(4) . . . . ?
C48 C49 C50 O2 -19(4) . . . . ?
C47 O2 C50 C49 31(4) . . . . ?
C50 O2 C47 C48 -31(3) . . . . ?
C50 C49 C48 C47 0(4) . . . . ?
C60A C61A C62A C63A -39(3) . . . . ?
C61A C60A O1A C63A -1(3) . . . . ?
C62A C63A O1A C60A -24(3) . . . . ?
O1A C63A C62A C61A 38(2) . . . . ?
O1A C60A C61A C62A 25(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.523
_oxdiff_exptl_absorpt_empirical_full_min 0.268
####################################################################### 
# 
# 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_23gso004
_database_code_depnum_ccdc_archive 'CCDC 2346967'
loop_
_audit_author_name
_audit_author_address
'David Elorriaga'
;University of Oviedo
Spain
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H62 Au N3 O P S3, 1.5(C8 H10), F6 P'
_chemical_formula_sum            'C59 H77 Au F6 N3 O P2 S3'
_chemical_formula_weight         1313.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   9.3336(14)
_cell_length_b                   30.361(4)
_cell_length_c                   21.123(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.283(5)
_cell_angle_gamma                90
_cell_volume                     5923.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.5481
_exptl_absorpt_correction_T_min  0.4525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8256.
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    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                13583
_reflns_number_total             14700
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         14700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+12.5105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0749
_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.a Ternary CH refined with riding coordinates:
 C42(H42), C12(H12), C27(H27), C45(H45), C15(H15), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C40(H40), C20(H20), C38(H38), C32(H32), C22(H22), C35(H35), C4(H4),
 C21(H21), C34(H34), C5(H5), C10(H10), C41(H41), C39(H39), C8(H8), C33(H33),
 C37(H37), C55(H55), C56(H56), C52(H52), C53(H53), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C3(H3A,H3B,H3C), C44(H44A,H44B,H44C), C13(H13A,
 H13B,H13C), C43(H43A,H43B,H43C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C50(H50A,H50B,H50C), C57(H57A,H57B,
 H57C), C61(H61A,H61B,H61C)
;
_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 0.58933(2) 0.41799(2) 0.62340(2) 0.01404(3) Uani 1 1 d . . . . .
S3 S 0.77132(8) 0.45568(2) 0.69044(4) 0.02238(15) Uani 1 1 d . . . . .
S2 S 0.68180(8) 0.34683(2) 0.64491(4) 0.01803(14) Uani 1 1 d . . . . .
S1 S 0.42824(8) 0.37328(2) 0.56203(3) 0.01661(13) Uani 1 1 d . . . . .
P1 P 0.68245(8) 0.51709(2) 0.68712(4) 0.01502(14) Uani 1 1 d . . . . .
O1 O 0.5423(2) 0.29219(7) 0.55103(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.4900(3) 0.26099(8) 0.67312(11) 0.0143(4) Uani 1 1 d . . . . .
N1 N 0.3124(3) 0.30777(8) 0.66355(11) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.7941(3) 0.55723(8) 0.67542(12) 0.0195(5) Uani 1 1 d . . . . .
C9 C -0.0055(4) 0.39661(11) 0.58144(17) 0.0278(7) Uani 1 1 d . . . . .
H9 H -0.075467 0.417038 0.561979 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7437(4) 0.23816(13) 0.82425(16) 0.0305(7) Uani 1 1 d . . . . .
H28A H 0.820544 0.215915 0.830647 0.046 Uiso 1 1 calc R U . . .
H28B H 0.649122 0.223550 0.818673 0.046 Uiso 1 1 calc R U . . .
H28C H 0.751888 0.257590 0.861642 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4468(4) 0.56988(12) 0.81623(17) 0.0295(7) Uani 1 1 d . . . . .
H40 H 0.381162 0.593667 0.817438 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9743(4) 0.54160(13) 0.59943(19) 0.0348(8) Uani 1 1 d . . . . .
H46A H 1.053545 0.558605 0.623276 0.052 Uiso 1 1 calc R U . . .
H46B H 0.983764 0.541807 0.553827 0.052 Uiso 1 1 calc R U . . .
H46C H 0.978360 0.511174 0.615092 0.052 Uiso 1 1 calc R U . . .
C47 C 0.8216(4) 0.61040(13) 0.58960(17) 0.0333(8) Uani 1 1 d . . . . .
H47A H 0.726502 0.622472 0.594596 0.050 Uiso 1 1 calc R U . . .
H47B H 0.836829 0.612997 0.544811 0.050 Uiso 1 1 calc R U . . .
H47C H 0.897210 0.626819 0.616831 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7066(4) 0.17566(10) 0.60441(17) 0.0272(7) Uani 1 1 d . . . . .
H20 H 0.696188 0.154662 0.570712 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1841(4) 0.37899(13) 0.78616(17) 0.0345(8) Uani 1 1 d . . . . .
H14A H 0.239485 0.387614 0.827267 0.052 Uiso 1 1 calc R U . . .
H14B H 0.165138 0.347243 0.786258 0.052 Uiso 1 1 calc R U . . .
H14C H 0.091974 0.395003 0.779578 0.052 Uiso 1 1 calc R U . . .
C42 C 0.9041(4) 0.57663(11) 0.72649(16) 0.0253(7) Uani 1 1 d . . . . .
H42 H 0.976013 0.592150 0.703588 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2712(4) 0.39012(11) 0.73197(16) 0.0249(7) Uani 1 1 d . . . . .
H12 H 0.360987 0.371697 0.737689 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5715(5) 0.50692(13) 0.86632(18) 0.0369(8) Uani 1 1 d . . . . .
H38 H 0.592269 0.487895 0.902181 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7588(3) 0.26539(10) 0.76450(15) 0.0215(6) Uani 1 1 d . . . . .
H27 H 0.679333 0.287757 0.758884 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4854(3) 0.47648(9) 0.59574(13) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.4689(3) 0.55697(10) 0.60154(15) 0.0196(6) Uani 1 1 d . . . . .
H32 H 0.504948 0.584011 0.620046 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8531(4) 0.20760(11) 0.69545(17) 0.0270(7) Uani 1 1 d . . . . .
H22 H 0.941871 0.208344 0.723805 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5357(3) 0.51696(9) 0.62248(14) 0.0169(5) Uani 1 1 d . . . . .
C45 C 0.8282(4) 0.56237(11) 0.60902(15) 0.0254(7) Uani 1 1 d . . . . .
H45 H 0.750935 0.546617 0.579873 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1150(3) 0.32636(10) 0.57887(14) 0.0176(6) Uani 1 1 d . . . . .
C29 C 0.9037(4) 0.29001(12) 0.77382(18) 0.0305(7) Uani 1 1 d . . . . .
H29A H 0.904558 0.311512 0.808483 0.046 Uiso 1 1 calc R U . . .
H29B H 0.916172 0.305334 0.734154 0.046 Uiso 1 1 calc R U . . .
H29C H 0.982858 0.268933 0.784791 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2009(3) 0.33877(9) 0.63605(14) 0.0166(5) Uani 1 1 d . . . . .
C3 C 0.6247(4) 0.30705(11) 0.50243(17) 0.0307(8) Uani 1 1 d . . . . .
H3A H 0.564804 0.326685 0.472710 0.046 Uiso 1 1 calc R U . . .
H3B H 0.654558 0.281599 0.478969 0.046 Uiso 1 1 calc R U . . .
H3C H 0.710661 0.322982 0.522542 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3646(3) 0.47724(9) 0.54859(14) 0.0177(6) Uani 1 1 d . . . . .
H35 H 0.327204 0.450343 0.530063 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1301(4) 0.28185(11) 0.54805(16) 0.0253(7) Uani 1 1 d . . . . .
H15 H 0.229894 0.271003 0.564056 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2863(3) 0.27695(10) 0.70873(14) 0.0180(6) Uani 1 1 d . . . . .
H4 H 0.205448 0.276392 0.731340 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8374(4) 0.17848(11) 0.64496(17) 0.0296(7) Uani 1 1 d . . . . .
H21 H 0.916207 0.160249 0.637837 0.035 Uiso 1 1 calc R U . . .
C36 C 0.6074(3) 0.52793(10) 0.76012(14) 0.0204(6) Uani 1 1 d . . . . .
C24 C 0.4449(4) 0.19629(10) 0.57160(16) 0.0269(7) Uani 1 1 d . . . . .
H24 H 0.387788 0.223904 0.574409 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6131(3) 0.23348(9) 0.66261(14) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.4382(3) 0.29797(9) 0.64241(13) 0.0138(5) Uani 1 1 d . . . . .
C44 C 0.8381(4) 0.61182(13) 0.76441(19) 0.0378(9) Uani 1 1 d . . . . .
H44A H 0.774166 0.630648 0.735085 0.057 Uiso 1 1 calc R U . . .
H44B H 0.915459 0.629756 0.787912 0.057 Uiso 1 1 calc R U . . .
H44C H 0.782222 0.597783 0.794725 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2977(3) 0.51677(10) 0.52817(15) 0.0206(6) Uani 1 1 d . . . . .
H34 H 0.215000 0.516412 0.496200 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3163(4) 0.43841(12) 0.7371(2) 0.0365(9) Uani 1 1 d . . . . .
H13A H 0.230948 0.456809 0.739377 0.055 Uiso 1 1 calc R U . . .
H13B H 0.360486 0.446709 0.699447 0.055 Uiso 1 1 calc R U . . .
H13C H 0.386555 0.442760 0.775790 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3962(3) 0.24791(10) 0.71485(14) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.407497 0.223111 0.742539 0.022 Uiso 1 1 calc R U . . .
C43 C 0.9897(4) 0.54246(14) 0.76904(19) 0.0374(9) Uani 1 1 d . . . . .
H43A H 0.927355 0.529292 0.797515 0.056 Uiso 1 1 calc R U . . .
H43B H 1.072862 0.556641 0.794667 0.056 Uiso 1 1 calc R U . . .
H43C H 1.023859 0.519429 0.742354 0.056 Uiso 1 1 calc R U . . .
C1 C 0.5188(3) 0.32334(9) 0.59661(13) 0.0149(5) Uani 1 1 d . . . . .
C25 C 0.4555(5) 0.18830(12) 0.50073(17) 0.0380(9) Uani 1 1 d . . . . .
H25A H 0.499719 0.159465 0.495753 0.057 Uiso 1 1 calc R U . . .
H25B H 0.515172 0.211349 0.485204 0.057 Uiso 1 1 calc R U . . .
H25C H 0.358295 0.188977 0.475951 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0124(3) 0.35677(11) 0.55174(16) 0.0233(6) Uani 1 1 d . . . . .
H10 H -0.046184 0.350071 0.512311 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1831(3) 0.37822(10) 0.66817(15) 0.0209(6) Uani 1 1 d . . . . .
C26 C 0.3621(4) 0.15872(12) 0.59846(19) 0.0353(8) Uani 1 1 d . . . . .
H26A H 0.265154 0.156364 0.573733 0.053 Uiso 1 1 calc R U . . .
H26B H 0.353722 0.164785 0.643351 0.053 Uiso 1 1 calc R U . . .
H26C H 0.414403 0.130983 0.595489 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5120(4) 0.56305(11) 0.76282(16) 0.0252(7) Uani 1 1 d . . . . .
H41 H 0.491941 0.582424 0.727328 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5911(3) 0.20287(10) 0.61209(14) 0.0209(6) Uani 1 1 d . . . . .
C39 C 0.4772(4) 0.54193(13) 0.86857(18) 0.0349(8) Uani 1 1 d . . . . .
H39 H 0.433268 0.546829 0.905827 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0773(4) 0.40701(11) 0.63911(17) 0.0274(7) Uani 1 1 d . . . . .
H8 H 0.061826 0.434222 0.659264 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3503(3) 0.55677(10) 0.55388(15) 0.0212(6) Uani 1 1 d . . . . .
H33 H 0.305422 0.583641 0.538929 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1160(8) 0.28259(15) 0.4764(2) 0.0702(19) Uani 1 1 d . . . . .
H17A H 0.022399 0.295464 0.458746 0.105 Uiso 1 1 calc R U . . .
H17B H 0.121959 0.252450 0.460358 0.105 Uiso 1 1 calc R U . . .
H17C H 0.194293 0.300332 0.463239 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7411(3) 0.23612(10) 0.70587(14) 0.0193(6) Uani 1 1 d . . . . .
C16 C 0.0282(8) 0.24948(17) 0.5690(3) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.040395 0.248629 0.615819 0.119 Uiso 1 1 calc R U . . .
H16B H 0.048083 0.220259 0.552545 0.119 Uiso 1 1 calc R U . . .
H16C H -0.071327 0.258097 0.552420 0.119 Uiso 1 1 calc R U . . .
C37 C 0.6352(4) 0.49953(12) 0.81256(16) 0.0299(7) Uani 1 1 d . . . . .
H37 H 0.698142 0.475101 0.811013 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7136(4) 0.38870(12) 0.89519(18) 0.0316(8) Uani 1 1 d . . . . .
C55 C 0.6586(5) 0.39344(12) 0.95262(18) 0.0367(9) Uani 1 1 d . . . . .
H55 H 0.705611 0.412723 0.984462 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5369(5) 0.37066(13) 0.96424(18) 0.0370(9) Uani 1 1 d . . . . .
H56 H 0.502219 0.374576 1.003983 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3309(5) 0.31722(17) 0.9317(2) 0.0491(11) Uani 1 1 d . . . . .
H50A H 0.336540 0.311432 0.977659 0.074 Uiso 1 1 calc R U . . .
H50B H 0.325232 0.289224 0.908409 0.074 Uiso 1 1 calc R U . . .
H50C H 0.244379 0.334830 0.917158 0.074 Uiso 1 1 calc R U . . .
C57 C 0.8513(5) 0.41103(14) 0.8840(2) 0.0418(10) Uani 1 1 d . . . . .
H57A H 0.856548 0.440282 0.903799 0.063 Uiso 1 1 calc R U . . .
H57B H 0.852792 0.414008 0.837902 0.063 Uiso 1 1 calc R U . . .
H57C H 0.934365 0.393358 0.902983 0.063 Uiso 1 1 calc R U . . .
C52 C 0.5182(4) 0.33779(14) 0.86180(19) 0.0371(9) Uani 1 1 d . . . . .
H52 H 0.471088 0.318494 0.830000 0.044 Uiso 1 1 calc R U . . .
C51 C 0.4644(4) 0.34221(13) 0.91928(19) 0.0349(8) Uani 1 1 d . . . . .
C53 C 0.6393(4) 0.36098(13) 0.84977(18) 0.0340(8) Uani 1 1 d . . . . .
H53 H 0.672165 0.357781 0.809485 0.041 Uiso 1 1 calc R U . . .
P2 P 0.73978(8) 0.33518(3) 0.32520(4) 0.02002(15) Uani 1 1 d . . . . .
F1 F 0.9060(2) 0.32843(7) 0.31511(10) 0.0291(4) Uani 1 1 d . . . . .
F5 F 0.6916(2) 0.33030(8) 0.24954(10) 0.0361(5) Uani 1 1 d . . . . .
F6 F 0.7886(2) 0.34042(8) 0.40010(10) 0.0367(5) Uani 1 1 d . . . . .
F2 F 0.7572(2) 0.38718(6) 0.31607(11) 0.0321(4) Uani 1 1 d . . . . .
F4 F 0.7231(2) 0.28317(7) 0.33251(13) 0.0423(6) Uani 1 1 d . . . . .
F3 F 0.5738(2) 0.34215(7) 0.33475(10) 0.0308(4) Uani 1 1 d . . . . .
C58 C 0.9477(5) 0.53417(14) 0.9613(2) 0.0467(11) Uani 1 1 d . . . . .
H58 H 0.911863 0.557706 0.933912 0.056 Uiso 1 1 calc R U . . .
C60 C 1.1232(5) 0.47667(15) 0.9872(2) 0.0443(10) Uani 1 1 d . . . . .
C61 C 1.2522(6) 0.4501(2) 0.9733(3) 0.0743(18) Uani 1 1 d . . . . .
H61A H 1.303411 0.438127 1.013395 0.111 Uiso 1 1 calc R U . . .
H61B H 1.317734 0.469060 0.953284 0.111 Uiso 1 1 calc R U . . .
H61C H 1.218933 0.425800 0.944288 0.111 Uiso 1 1 calc R U . . .
C59 C 1.0687(5) 0.51152(16) 0.9493(2) 0.0450(10) Uani 1 1 d . . . . .
H59 H 1.115603 0.520077 0.914229 0.054 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 S3 2.3468(8) . ?
Au1 S2 2.3465(7) . ?
Au1 S1 2.2852(7) . ?
Au1 C30 2.067(3) . ?
S3 P1 2.0377(10) . ?
S2 C1 1.849(3) . ?
S1 C1 1.836(3) . ?
P1 N3 1.645(3) . ?
P1 C31 1.789(3) . ?
P1 C36 1.813(3) . ?
O1 C3 1.441(4) . ?
O1 C1 1.389(3) . ?
N2 C18 1.463(4) . ?
N2 C2 1.351(3) . ?
N2 C5 1.387(4) . ?
N1 C6 1.460(4) . ?
N1 C4 1.383(4) . ?
N1 C2 1.348(4) . ?
N3 C42 1.499(4) . ?
N3 C45 1.491(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C9 C8 1.382(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.532(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(5) . ?
C40 C39 1.390(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.542(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.514(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C20 C19 1.387(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.535(5) . ?
C42 H42 1.0000 . ?
C42 C44 1.518(5) . ?
C42 C43 1.522(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(5) . ?
C12 C7 1.518(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C38 C37 1.374(5) . ?
C27 H27 1.0000 . ?
C27 C29 1.532(4) . ?
C27 C23 1.514(4) . ?
C30 C31 1.405(4) . ?
C30 C35 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.407(4) . ?
C32 C33 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(5) . ?
C22 C23 1.399(4) . ?
C45 H45 1.0000 . ?
C11 C6 1.402(4) . ?
C11 C15 1.515(4) . ?
C11 C10 1.393(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 C7 1.398(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(4) . ?
C15 H15 1.0000 . ?
C15 C17 1.501(5) . ?
C15 C16 1.478(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(4) . ?
C21 H21 0.9500 . ?
C36 C41 1.395(4) . ?
C36 C37 1.398(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.534(5) . ?
C24 C26 1.532(5) . ?
C24 C19 1.515(5) . ?
C18 C19 1.408(4) . ?
C18 C23 1.398(4) . ?
C2 C1 1.518(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10 0.9500 . ?
C7 C8 1.393(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 H41 0.9500 . ?
C39 H39 0.9500 . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C37 H37 0.9500 . ?
C54 C55 1.391(6) . ?
C54 C57 1.502(6) . ?
C54 C53 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(6) . ?
C56 H56 0.9500 . ?
C56 C51 1.386(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.514(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C51 1.386(5) . ?
C52 C53 1.386(6) . ?
C53 H53 0.9500 . ?
P2 F1 1.610(2) . ?
P2 F5 1.604(2) . ?
P2 F6 1.590(2) . ?
P2 F2 1.602(2) . ?
P2 F4 1.597(2) . ?
P2 F3 1.605(2) . ?
C58 H58 0.9500 . ?
C58 C60 1.391(7) 3_767 ?
C58 C59 1.377(7) . ?
C60 C61 1.513(7) . ?
C60 C59 1.378(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 S3 96.78(3) . . ?
S1 Au1 S3 172.69(3) . . ?
S1 Au1 S2 75.91(3) . . ?
C30 Au1 S3 91.21(8) . . ?
C30 Au1 S2 172.01(8) . . ?
C30 Au1 S1 96.10(8) . . ?
P1 S3 Au1 99.77(4) . . ?
C1 S2 Au1 89.88(9) . . ?
C1 S1 Au1 92.14(9) . . ?
N3 P1 S3 114.80(10) . . ?
N3 P1 C31 108.59(14) . . ?
N3 P1 C36 108.90(14) . . ?
C31 P1 S3 106.70(10) . . ?
C31 P1 C36 107.59(14) . . ?
C36 P1 S3 110.00(11) . . ?
C1 O1 C3 115.8(2) . . ?
C2 N2 C18 129.5(2) . . ?
C2 N2 C5 109.2(2) . . ?
C5 N2 C18 121.0(2) . . ?
C4 N1 C6 121.6(2) . . ?
C2 N1 C6 128.0(2) . . ?
C2 N1 C4 109.1(2) . . ?
C42 N3 P1 124.5(2) . . ?
C45 N3 P1 116.4(2) . . ?
C45 N3 C42 114.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
N3 C42 H42 106.0 . . ?
N3 C42 C44 111.6(3) . . ?
N3 C42 C43 113.8(3) . . ?
C44 C42 H42 106.0 . . ?
C44 C42 C43 112.7(3) . . ?
C43 C42 H42 106.0 . . ?
C14 C12 H12 108.1 . . ?
C13 C12 C14 109.2(3) . . ?
C13 C12 H12 108.1 . . ?
C7 C12 C14 109.4(3) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 113.6(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 110.0(3) . . ?
C29 C27 H27 108.0 . . ?
C23 C27 C28 110.2(3) . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C29 112.5(3) . . ?
C31 C30 Au1 121.4(2) . . ?
C35 C30 Au1 121.0(2) . . ?
C35 C30 C31 117.5(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C30 C31 P1 118.9(2) . . ?
C30 C31 C32 121.4(3) . . ?
C32 C31 P1 119.6(2) . . ?
N3 C45 C46 113.2(3) . . ?
N3 C45 C47 110.5(3) . . ?
N3 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C47 C45 C46 111.1(3) . . ?
C47 C45 H45 107.2 . . ?
C6 C11 C15 122.2(3) . . ?
C10 C11 C6 116.8(3) . . ?
C10 C11 C15 121.0(3) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C6 N1 117.1(3) . . ?
C7 C6 N1 119.1(3) . . ?
C7 C6 C11 123.7(3) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C11 C15 H15 106.7 . . ?
C17 C15 C11 114.8(3) . . ?
C17 C15 H15 106.7 . . ?
C16 C15 C11 111.2(3) . . ?
C16 C15 H15 106.7 . . ?
C16 C15 C17 110.2(4) . . ?
N1 C4 H4 126.2 . . ?
C5 C4 N1 107.6(3) . . ?
C5 C4 H4 126.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C41 C36 P1 120.0(2) . . ?
C41 C36 C37 119.0(3) . . ?
C37 C36 P1 120.8(2) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.5(3) . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 113.1(3) . . ?
C19 C24 C26 110.5(3) . . ?
C19 C18 N2 117.4(3) . . ?
C23 C18 N2 118.9(3) . . ?
C23 C18 C19 123.4(3) . . ?
N2 C2 C1 123.5(2) . . ?
N1 C2 N2 107.0(2) . . ?
N1 C2 C1 129.4(2) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C5 H5 126.5 . . ?
C4 C5 N2 107.1(2) . . ?
C4 C5 H5 126.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C1 S2 101.30(14) . . ?
O1 C1 S2 116.4(2) . . ?
O1 C1 S1 113.34(19) . . ?
O1 C1 C2 103.8(2) . . ?
C2 C1 S2 106.73(19) . . ?
C2 C1 S1 115.53(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C7 C12 123.2(3) . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 C6 116.7(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C41 C36 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C20 C19 C24 120.5(3) . . ?
C20 C19 C18 116.8(3) . . ?
C18 C19 C24 122.4(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C23 C27 119.7(3) . . ?
C18 C23 C27 123.4(3) . . ?
C18 C23 C22 116.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C55 C54 C57 121.5(4) . . ?
C53 C54 C55 117.2(4) . . ?
C53 C54 C57 121.3(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3(4) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C51 121.6(4) . . ?
C51 C56 H56 119.2 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.3(4) . . ?
C53 C52 H52 119.3 . . ?
C56 C51 C50 121.8(4) . . ?
C52 C51 C56 117.2(4) . . ?
C52 C51 C50 121.0(4) . . ?
C54 C53 C52 121.4(4) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
F5 P2 F1 89.63(11) . . ?
F5 P2 F3 90.02(11) . . ?
F6 P2 F1 90.04(11) . . ?
F6 P2 F5 179.42(14) . . ?
F6 P2 F2 90.09(12) . . ?
F6 P2 F4 91.19(14) . . ?
F6 P2 F3 90.30(12) . . ?
F2 P2 F1 89.59(11) . . ?
F2 P2 F5 89.43(12) . . ?
F2 P2 F3 90.11(11) . . ?
F4 P2 F1 89.78(12) . . ?
F4 P2 F5 89.29(13) . . ?
F4 P2 F2 178.58(14) . . ?
F4 P2 F3 90.51(12) . . ?
F3 P2 F1 179.54(14) . . ?
C60 C58 H58 119.3 3_767 . ?
C59 C58 H58 119.3 . . ?
C59 C58 C60 121.4(4) . 3_767 ?
C58 C60 C61 120.4(5) 3_767 . ?
C59 C60 C58 117.2(4) . 3_767 ?
C59 C60 C61 122.3(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?

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 S2 C1 S1 7.30(11) . . . . ?
Au1 S2 C1 O1 130.70(19) . . . . ?
Au1 S2 C1 C2 -113.97(17) . . . . ?
Au1 S1 C1 S2 -7.50(11) . . . . ?
Au1 S1 C1 O1 -133.01(19) . . . . ?
Au1 S1 C1 C2 107.4(2) . . . . ?
Au1 C30 C31 P1 -6.0(3) . . . . ?
Au1 C30 C31 C32 177.1(2) . . . . ?
Au1 C30 C35 C34 -177.5(2) . . . . ?
S3 P1 N3 C42 -79.5(3) . . . . ?
S3 P1 N3 C45 75.8(2) . . . . ?
S3 P1 C31 C30 13.7(3) . . . . ?
S3 P1 C31 C32 -169.3(2) . . . . ?
S3 P1 C36 C41 -164.9(2) . . . . ?
S3 P1 C36 C37 10.3(3) . . . . ?
P1 N3 C42 C44 -84.0(3) . . . . ?
P1 N3 C42 C43 45.0(4) . . . . ?
P1 N3 C45 C46 -99.3(3) . . . . ?
P1 N3 C45 C47 135.3(2) . . . . ?
P1 C36 C41 C40 175.6(3) . . . . ?
P1 C36 C37 C38 -176.6(3) . . . . ?
N2 C18 C19 C20 -177.2(3) . . . . ?
N2 C18 C19 C24 -3.1(4) . . . . ?
N2 C18 C23 C27 1.4(4) . . . . ?
N2 C18 C23 C22 177.0(3) . . . . ?
N2 C2 C1 S2 -67.0(3) . . . . ?
N2 C2 C1 S1 -178.7(2) . . . . ?
N2 C2 C1 O1 56.6(3) . . . . ?
N1 C6 C7 C12 -2.1(4) . . . . ?
N1 C6 C7 C8 178.6(3) . . . . ?
N1 C4 C5 N2 -0.1(3) . . . . ?
N1 C2 C1 S2 108.6(3) . . . . ?
N1 C2 C1 S1 -3.1(4) . . . . ?
N1 C2 C1 O1 -127.8(3) . . . . ?
N3 P1 C31 C30 137.9(2) . . . . ?
N3 P1 C31 C32 -45.1(3) . . . . ?
N3 P1 C36 C41 68.5(3) . . . . ?
N3 P1 C36 C37 -116.4(3) . . . . ?
C28 C27 C23 C22 -74.6(4) . . . . ?
C28 C27 C23 C18 100.8(3) . . . . ?
C14 C12 C7 C6 -97.6(4) . . . . ?
C14 C12 C7 C8 81.7(4) . . . . ?
C42 N3 C45 C46 58.5(4) . . . . ?
C42 N3 C45 C47 -66.9(3) . . . . ?
C12 C7 C8 C9 -179.2(3) . . . . ?
C30 C35 C34 C33 0.5(5) . . . . ?
C31 P1 N3 C42 161.2(2) . . . . ?
C31 P1 N3 C45 -43.5(3) . . . . ?
C31 P1 C36 C41 -49.0(3) . . . . ?
C31 P1 C36 C37 126.1(3) . . . . ?
C31 C30 C35 C34 0.9(4) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C45 N3 C42 C44 120.3(3) . . . . ?
C45 N3 C42 C43 -110.7(3) . . . . ?
C11 C6 C7 C12 176.5(3) . . . . ?
C11 C6 C7 C8 -2.9(4) . . . . ?
C29 C27 C23 C22 48.4(4) . . . . ?
C29 C27 C23 C18 -136.2(3) . . . . ?
C6 N1 C4 C5 167.5(3) . . . . ?
C6 N1 C2 N2 -166.1(3) . . . . ?
C6 N1 C2 C1 17.7(5) . . . . ?
C6 C11 C15 C17 -141.1(4) . . . . ?
C6 C11 C15 C16 93.0(5) . . . . ?
C6 C11 C10 C9 -1.9(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C3 O1 C1 S2 -60.1(3) . . . . ?
C3 O1 C1 S1 56.9(3) . . . . ?
C3 O1 C1 C2 -177.0(3) . . . . ?
C35 C30 C31 P1 175.6(2) . . . . ?
C35 C30 C31 C32 -1.4(4) . . . . ?
C35 C34 C33 C32 -1.5(5) . . . . ?
C15 C11 C6 N1 3.2(4) . . . . ?
C15 C11 C6 C7 -175.3(3) . . . . ?
C15 C11 C10 C9 177.1(3) . . . . ?
C4 N1 C6 C11 -92.9(3) . . . . ?
C4 N1 C6 C7 85.7(3) . . . . ?
C4 N1 C2 N2 0.9(3) . . . . ?
C4 N1 C2 C1 -175.2(3) . . . . ?
C21 C20 C19 C24 -173.9(3) . . . . ?
C21 C20 C19 C18 0.3(5) . . . . ?
C21 C22 C23 C27 175.7(3) . . . . ?
C21 C22 C23 C18 0.0(5) . . . . ?
C36 P1 N3 C42 44.3(3) . . . . ?
C36 P1 N3 C45 -160.4(2) . . . . ?
C36 P1 C31 C30 -104.3(3) . . . . ?
C36 P1 C31 C32 72.7(3) . . . . ?
C18 N2 C2 N1 171.9(3) . . . . ?
C18 N2 C2 C1 -11.6(4) . . . . ?
C18 N2 C5 C4 -172.9(3) . . . . ?
C2 N2 C18 C19 -80.7(4) . . . . ?
C2 N2 C18 C23 104.7(3) . . . . ?
C2 N2 C5 C4 0.7(3) . . . . ?
C2 N1 C6 C11 72.7(4) . . . . ?
C2 N1 C6 C7 -108.6(3) . . . . ?
C2 N1 C4 C5 -0.5(3) . . . . ?
C13 C12 C7 C6 140.1(3) . . . . ?
C13 C12 C7 C8 -40.6(4) . . . . ?
C5 N2 C18 C19 91.5(3) . . . . ?
C5 N2 C18 C23 -83.1(3) . . . . ?
C5 N2 C2 N1 -1.0(3) . . . . ?
C5 N2 C2 C1 175.5(3) . . . . ?
C25 C24 C19 C20 -44.2(4) . . . . ?
C25 C24 C19 C18 141.9(3) . . . . ?
C10 C9 C8 C7 1.5(5) . . . . ?
C10 C11 C6 N1 -177.8(2) . . . . ?
C10 C11 C6 C7 3.7(4) . . . . ?
C10 C11 C15 C17 39.9(5) . . . . ?
C10 C11 C15 C16 -86.0(5) . . . . ?
C26 C24 C19 C20 80.3(4) . . . . ?
C26 C24 C19 C18 -93.6(4) . . . . ?
C41 C40 C39 C38 -0.9(6) . . . . ?
C41 C36 C37 C38 -1.4(5) . . . . ?
C19 C20 C21 C22 2.3(5) . . . . ?
C19 C18 C23 C27 -172.8(3) . . . . ?
C19 C18 C23 C22 2.7(4) . . . . ?
C39 C40 C41 C36 0.8(5) . . . . ?
C39 C38 C37 C36 1.3(6) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C33 C32 C31 P1 -176.5(2) . . . . ?
C33 C32 C31 C30 0.4(5) . . . . ?
C23 C22 C21 C20 -2.5(5) . . . . ?
C23 C18 C19 C20 -2.9(4) . . . . ?
C23 C18 C19 C24 171.2(3) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C37 C36 C41 C40 0.4(5) . . . . ?
C54 C55 C56 C51 -0.1(6) . . . . ?
C55 C54 C53 C52 -2.1(5) . . . . ?
C55 C56 C51 C50 -179.9(4) . . . . ?
C55 C56 C51 C52 -0.5(6) . . . . ?
C57 C54 C55 C56 -175.9(3) . . . . ?
C57 C54 C53 C52 175.2(4) . . . . ?
C51 C52 C53 C54 1.5(6) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C53 C52 C51 C56 -0.2(6) . . . . ?
C53 C52 C51 C50 179.2(4) . . . . ?
C58 C60 C59 C58 -1.1(7) 3_767 . . . ?
C60 C58 C59 C60 1.1(7) 3_767 . . . ?
C61 C60 C59 C58 177.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
