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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m20147
_database_code_depnum_ccdc_archive 'CCDC 2034159'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Au Cl N O P2, C3 H7 N O, Cl'
_chemical_formula_sum            'C44 H39 Au Cl2 N2 O2 P2'
_chemical_formula_weight         957.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.4749(2)
_cell_length_b                   16.5319(4)
_cell_length_c                   23.0359(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.007(1)
_cell_angle_gamma                90
_cell_volume                     3983.63(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.49

_exptl_crystal_description       'slab cut from lath'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.947
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            57806
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             9157
_reflns_number_gt                7612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+0.9750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     523
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.56083(2) 0.42817(2) 0.78749(2) 0.01115(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46346(6) 0.30240(4) 0.77192(3) 0.01863(15) Uani 1 1 d . . . . .
P1 P 0.63477(6) 0.55754(4) 0.79857(3) 0.01202(15) Uani 1 1 d . . . . .
P2 P 0.50812(6) 0.47206(4) 0.69243(3) 0.01173(15) Uani 1 1 d . . . . .
O1 O 0.38830(18) 0.41604(12) 0.89288(9) 0.0259(5) Uani 1 1 d . . . . .
N1 N 0.2900(2) 0.30134(15) 0.92857(12) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.6062(3) 0.39784(15) 0.87347(12) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.7305(3) 0.37844(16) 0.89179(13) 0.0178(6) Uani 1 1 d . . . . .
H2 H 0.796421 0.381157 0.865053 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7598(3) 0.35511(18) 0.94876(13) 0.0249(7) Uani 1 1 d . . . . .
H3 H 0.845092 0.341124 0.960791 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6647(3) 0.3523(2) 0.98792(14) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.684587 0.337054 1.027119 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5399(3) 0.3716(2) 0.97003(14) 0.0326(8) Uani 1 1 d . . . . .
H5 H 0.474298 0.370402 0.996943 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5120(3) 0.39265(18) 0.91280(13) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.2872(3) 0.36348(19) 0.89289(14) 0.0238(7) Uani 1 1 d . . . . .
C8 C 0.1848(3) 0.3820(2) 0.85422(15) 0.0325(8) Uani 1 1 d . . . . .
H8 H 0.189168 0.426203 0.828086 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0779(3) 0.3347(2) 0.85488(16) 0.0357(9) Uani 1 1 d . . . . .
H9 H 0.005960 0.345776 0.829272 0.043 Uiso 1 1 calc R U . . .
C10 C 0.0760(3) 0.2712(2) 0.89309(16) 0.0334(8) Uani 1 1 d . . . . .
H10 H 0.001723 0.238584 0.895460 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1835(3) 0.25561(19) 0.92776(15) 0.0317(8) Uani 1 1 d . . . . .
H11 H 0.182917 0.209870 0.952701 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6825(2) 0.58930(15) 0.72745(12) 0.0125(6) Uani 1 1 d . . . . .
C13 C 0.7670(2) 0.65290(16) 0.71969(12) 0.0148(6) Uani 1 1 d . . . . .
H13 H 0.806534 0.679650 0.752413 0.018 Uiso 1 1 calc R U . . .
C14 C 0.7931(2) 0.67701(16) 0.66378(12) 0.0170(6) Uani 1 1 d . . . . .
H14 H 0.850309 0.720593 0.658262 0.020 Uiso 1 1 calc R U . . .
C15 C 0.7362(3) 0.63791(17) 0.61624(13) 0.0181(6) Uani 1 1 d . . . . .
H15 H 0.756478 0.653929 0.578194 0.022 Uiso 1 1 calc R U . . .
C16 C 0.6499(2) 0.57552(17) 0.62330(12) 0.0159(6) Uani 1 1 d . . . . .
H16 H 0.609941 0.549573 0.590340 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6226(2) 0.55138(15) 0.67896(12) 0.0121(6) Uani 1 1 d . . . . .
C18 C 0.7639(2) 0.56825(16) 0.85247(12) 0.0148(6) Uani 1 1 d . . . . .
C19 C 0.8891(3) 0.55150(16) 0.83951(13) 0.0191(6) Uani 1 1 d . . . . .
H19 H 0.910007 0.540877 0.800601 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9836(3) 0.55046(17) 0.88421(15) 0.0258(7) Uani 1 1 d . . . . .
H20 H 1.069678 0.539496 0.875777 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9531(3) 0.56520(18) 0.94046(15) 0.0303(8) Uani 1 1 d . . . . .
H21 H 1.018421 0.564241 0.970647 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8288(3) 0.58139(18) 0.95369(14) 0.0287(8) Uani 1 1 d . . . . .
H22 H 0.808368 0.591293 0.992758 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7340(3) 0.58308(16) 0.90953(12) 0.0202(6) Uani 1 1 d . . . . .
H23 H 0.648165 0.594421 0.918275 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5091(2) 0.62746(16) 0.81563(12) 0.0149(6) Uani 1 1 d . . . . .
C25 C 0.3946(3) 0.60032(17) 0.83681(13) 0.0198(7) Uani 1 1 d . . . . .
H25 H 0.382811 0.544534 0.844858 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2983(3) 0.65531(18) 0.84602(14) 0.0244(7) Uani 1 1 d . . . . .
H26 H 0.220479 0.636837 0.860779 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3130(3) 0.73616(18) 0.83425(13) 0.0236(7) Uani 1 1 d . . . . .
H27 H 0.245402 0.773078 0.840194 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4270(3) 0.76327(17) 0.81368(14) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.438168 0.819148 0.805763 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5244(3) 0.70962(17) 0.80463(14) 0.0235(7) Uani 1 1 d . . . . .
H29 H 0.602690 0.728771 0.790764 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3518(2) 0.51819(16) 0.69157(12) 0.0138(6) Uani 1 1 d . . . . .
C31 C 0.3342(3) 0.60046(17) 0.68297(13) 0.0214(7) Uani 1 1 d . . . . .
H31 H 0.404607 0.633655 0.674155 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2144(3) 0.63438(19) 0.68717(14) 0.0273(7) Uani 1 1 d . . . . .
H32 H 0.202484 0.690703 0.680728 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1123(3) 0.58674(18) 0.70065(14) 0.0260(7) Uani 1 1 d . . . . .
H33 H 0.030424 0.610425 0.704047 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1286(3) 0.50442(19) 0.70930(14) 0.0258(7) Uani 1 1 d . . . . .
H34 H 0.057791 0.471423 0.717926 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2484(3) 0.47055(17) 0.70529(13) 0.0202(7) Uani 1 1 d . . . . .
H35 H 0.260195 0.414270 0.711972 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5053(3) 0.39856(16) 0.63477(12) 0.0149(6) Uani 1 1 d . . . . .
C37 C 0.4140(3) 0.40366(18) 0.58910(13) 0.0234(7) Uani 1 1 d . . . . .
H37 H 0.354482 0.447043 0.587267 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4105(3) 0.3448(2) 0.54614(14) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.348661 0.348105 0.514552 0.036 Uiso 1 1 calc R U . . .
C39 C 0.4961(3) 0.28184(19) 0.54911(14) 0.0297(8) Uani 1 1 d . . . . .
H39 H 0.492456 0.241078 0.520004 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5874(3) 0.27781(19) 0.59434(15) 0.0346(8) Uani 1 1 d . . . . .
H40 H 0.647453 0.234700 0.595693 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5928(3) 0.33567(17) 0.63781(14) 0.0258(7) Uani 1 1 d . . . . .
H41 H 0.655269 0.332320 0.669131 0.031 Uiso 1 1 calc R U . . .
Cl2 Cl 0.82292(6) 0.39451(4) 0.74411(3) 0.02039(16) Uani 1 1 d . . . . .
O1A O 0.234(4) 0.4961(18) 0.4930(14) 0.065(5) Uani 0.520(5) 1 d D . P A 1
C1A C 0.1869(7) 0.5504(4) 0.4641(3) 0.045(2) Uani 0.520(5) 1 d D . P A 1
H1A H 0.210966 0.553578 0.424951 0.054 Uiso 0.520(5) 1 calc R U P A 1
N1A N 0.1062(15) 0.6058(7) 0.4808(9) 0.033(3) Uani 0.520(5) 1 d D . P A 1
C2A C 0.0625(7) 0.6060(5) 0.5398(3) 0.053(2) Uani 0.520(5) 1 d D . P A 1
H2A H 0.068862 0.660924 0.555776 0.079 Uiso 0.520(5) 1 calc R U P A 1
H2B H 0.115871 0.569355 0.564116 0.079 Uiso 0.520(5) 1 calc R U P A 1
H2C H -0.026684 0.587948 0.539319 0.079 Uiso 0.520(5) 1 calc R U P A 1
C3A C 0.0424(11) 0.6592(7) 0.4395(5) 0.092(4) Uani 0.520(5) 1 d D . P A 1
H3A H 0.054601 0.715313 0.452365 0.139 Uiso 0.520(5) 1 calc R U P A 1
H3B H -0.049125 0.646594 0.436640 0.139 Uiso 0.520(5) 1 calc R U P A 1
H3C H 0.078214 0.652161 0.401380 0.139 Uiso 0.520(5) 1 calc R U P A 1
O1B O 0.211(4) 0.485(2) 0.5048(16) 0.065(5) Uani 0.480(5) 1 d D . P A 2
C1B C 0.1516(8) 0.5467(5) 0.5124(4) 0.048(2) Uani 0.480(5) 1 d D . P A 2
H1B H 0.153654 0.566473 0.551169 0.058 Uiso 0.480(5) 1 calc R U P A 2
N1B N 0.0838(17) 0.5902(8) 0.4730(11) 0.036(3) Uani 0.480(5) 1 d D . P A 2
C2B C 0.0768(10) 0.5683(6) 0.4118(4) 0.069(3) Uani 0.480(5) 1 d D . P A 2
H2D H 0.111146 0.612513 0.388970 0.104 Uiso 0.480(5) 1 calc R U P A 2
H2E H -0.012490 0.558415 0.398945 0.104 Uiso 0.480(5) 1 calc R U P A 2
H2F H 0.127084 0.519168 0.406270 0.104 Uiso 0.480(5) 1 calc R U P A 2
C3B C 0.0175(11) 0.6651(6) 0.4854(6) 0.081(4) Uani 0.480(5) 1 d D . P A 2
H3D H 0.046996 0.708235 0.460177 0.122 Uiso 0.480(5) 1 calc R U P A 2
H3E H 0.035605 0.680113 0.526178 0.122 Uiso 0.480(5) 1 calc R U P A 2
H3F H -0.074774 0.657462 0.478271 0.122 Uiso 0.480(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.074(3) . ?
Au1 P1 2.2843(7) . ?
Au1 Cl1 2.3354(6) . ?
Au1 P2 2.3451(7) . ?
P1 C18 1.796(3) . ?
P1 C24 1.811(3) . ?
P1 C12 1.815(3) . ?
P2 C36 1.799(3) . ?
P2 C30 1.805(3) . ?
P2 C17 1.814(3) . ?
O1 C7 1.370(3) . ?
O1 C6 1.406(3) . ?
N1 C7 1.315(4) . ?
N1 C11 1.347(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.391(4) . ?
C8 C9 1.366(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C17 1.401(4) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C23 1.389(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 C29 1.393(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 C35 1.389(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.385(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
O1A C1A 1.207(14) . ?
C1A N1A 1.317(14) . ?
C1A H1A 0.9500 . ?
N1A C3A 1.436(14) . ?
N1A C2A 1.46(2) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
O1B C1B 1.205(17) . ?
C1B N1B 1.334(15) . ?
C1B H1B 0.9500 . ?
N1B C2B 1.45(2) . ?
N1B C3B 1.455(14) . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 93.46(7) . . ?
C1 Au1 Cl1 90.44(7) . . ?
P1 Au1 Cl1 173.47(2) . . ?
C1 Au1 P2 175.92(7) . . ?
P1 Au1 P2 82.91(2) . . ?
Cl1 Au1 P2 93.01(2) . . ?
C18 P1 C24 108.47(13) . . ?
C18 P1 C12 111.22(12) . . ?
C24 P1 C12 104.43(12) . . ?
C18 P1 Au1 114.09(9) . . ?
C24 P1 Au1 112.07(9) . . ?
C12 P1 Au1 106.13(9) . . ?
C36 P2 C30 107.31(12) . . ?
C36 P2 C17 110.31(12) . . ?
C30 P2 C17 107.45(12) . . ?
C36 P2 Au1 118.31(9) . . ?
C30 P2 Au1 108.05(9) . . ?
C17 P2 Au1 104.95(9) . . ?
C7 O1 C6 121.7(2) . . ?
C7 N1 C11 116.0(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 Au1 120.5(2) . . ?
C2 C1 Au1 120.8(2) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 O1 116.6(3) . . ?
C5 C6 O1 121.8(3) . . ?
N1 C7 O1 120.2(3) . . ?
N1 C7 C8 124.3(3) . . ?
O1 C7 C8 115.5(3) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.9(3) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C13 C12 C17 119.8(2) . . ?
C13 C12 P1 122.8(2) . . ?
C17 C12 P1 117.19(19) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 P2 122.4(2) . . ?
C12 C17 P2 117.4(2) . . ?
C19 C18 C23 120.1(3) . . ?
C19 C18 P1 121.2(2) . . ?
C23 C18 P1 118.2(2) . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C29 119.2(3) . . ?
C25 C24 P1 121.3(2) . . ?
C29 C24 P1 119.4(2) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 P2 122.0(2) . . ?
C35 C30 P2 118.4(2) . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 120.8(3) . . ?
C41 C36 P2 119.0(2) . . ?
C37 C36 P2 120.2(2) . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C36 118.7(3) . . ?
C40 C41 H41 120.6 . . ?
C36 C41 H41 120.6 . . ?
O1A C1A N1A 127.2(16) . . ?
O1A C1A H1A 116.4 . . ?
N1A C1A H1A 116.4 . . ?
C1A N1A C3A 121.2(17) . . ?
C1A N1A C2A 120.8(11) . . ?
C3A N1A C2A 117.3(11) . . ?
N1A C2A H2A 109.5 . . ?
N1A C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
N1A C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
N1A C3A H3A 109.5 . . ?
N1A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
N1A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
O1B C1B N1B 128(2) . . ?
O1B C1B H1B 116.0 . . ?
N1B C1B H1B 116.0 . . ?
C1B N1B C2B 121.5(12) . . ?
C1B N1B C3B 124.6(18) . . ?
C2B N1B C3B 113.8(12) . . ?
N1B C2B H2D 109.5 . . ?
N1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
N1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
N1B C3B H3D 109.5 . . ?
N1B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
N1B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(4) . . . . ?
Au1 C1 C2 C3 -177.5(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
Au1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 O1 177.5(2) . . . . ?
Au1 C1 C6 O1 -5.7(4) . . . . ?
C4 C5 C6 C1 -2.5(5) . . . . ?
C4 C5 C6 O1 -177.3(3) . . . . ?
C7 O1 C6 C1 120.4(3) . . . . ?
C7 O1 C6 C5 -64.5(4) . . . . ?
C11 N1 C7 O1 176.4(3) . . . . ?
C11 N1 C7 C8 -2.3(5) . . . . ?
C6 O1 C7 N1 23.7(4) . . . . ?
C6 O1 C7 C8 -157.4(3) . . . . ?
N1 C7 C8 C9 2.9(5) . . . . ?
O1 C7 C8 C9 -175.9(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 -2.4(5) . . . . ?
C7 N1 C11 C10 -0.7(5) . . . . ?
C9 C10 C11 N1 3.1(5) . . . . ?
C18 P1 C12 C13 -34.9(3) . . . . ?
C24 P1 C12 C13 81.9(2) . . . . ?
Au1 P1 C12 C13 -159.5(2) . . . . ?
C18 P1 C12 C17 150.26(19) . . . . ?
C24 P1 C12 C17 -92.9(2) . . . . ?
Au1 P1 C12 C17 25.6(2) . . . . ?
C17 C12 C13 C14 -1.4(4) . . . . ?
P1 C12 C13 C14 -176.1(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C15 C16 C17 C12 -0.6(4) . . . . ?
C15 C16 C17 P2 178.5(2) . . . . ?
C13 C12 C17 C16 1.8(4) . . . . ?
P1 C12 C17 C16 176.82(19) . . . . ?
C13 C12 C17 P2 -177.22(19) . . . . ?
P1 C12 C17 P2 -2.2(3) . . . . ?
C36 P2 C17 C16 31.0(3) . . . . ?
C30 P2 C17 C16 -85.6(2) . . . . ?
Au1 P2 C17 C16 159.5(2) . . . . ?
C36 P2 C17 C12 -149.9(2) . . . . ?
C30 P2 C17 C12 93.4(2) . . . . ?
Au1 P2 C17 C12 -21.4(2) . . . . ?
C24 P1 C18 C19 -151.9(2) . . . . ?
C12 P1 C18 C19 -37.6(3) . . . . ?
Au1 P1 C18 C19 82.4(2) . . . . ?
C24 P1 C18 C23 36.7(2) . . . . ?
C12 P1 C18 C23 151.0(2) . . . . ?
Au1 P1 C18 C23 -89.0(2) . . . . ?
C23 C18 C19 C20 -0.5(4) . . . . ?
P1 C18 C19 C20 -171.8(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
P1 C18 C23 C22 171.6(2) . . . . ?
C18 P1 C24 C25 -108.4(2) . . . . ?
C12 P1 C24 C25 132.9(2) . . . . ?
Au1 P1 C24 C25 18.4(3) . . . . ?
C18 P1 C24 C29 74.9(3) . . . . ?
C12 P1 C24 C29 -43.8(3) . . . . ?
Au1 P1 C24 C29 -158.3(2) . . . . ?
C29 C24 C25 C26 0.5(4) . . . . ?
P1 C24 C25 C26 -176.2(2) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C24 0.5(5) . . . . ?
C25 C24 C29 C28 -1.0(5) . . . . ?
P1 C24 C29 C28 175.8(2) . . . . ?
C36 P2 C30 C31 -119.8(2) . . . . ?
C17 P2 C30 C31 -1.2(3) . . . . ?
Au1 P2 C30 C31 111.5(2) . . . . ?
C36 P2 C30 C35 66.2(3) . . . . ?
C17 P2 C30 C35 -175.2(2) . . . . ?
Au1 P2 C30 C35 -62.4(2) . . . . ?
C35 C30 C31 C32 -1.0(5) . . . . ?
P2 C30 C31 C32 -174.9(2) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C30 -1.3(5) . . . . ?
C31 C30 C35 C34 1.2(4) . . . . ?
P2 C30 C35 C34 175.3(2) . . . . ?
C30 P2 C36 C41 -157.3(2) . . . . ?
C17 P2 C36 C41 85.9(3) . . . . ?
Au1 P2 C36 C41 -34.9(3) . . . . ?
C30 P2 C36 C37 20.6(3) . . . . ?
C17 P2 C36 C37 -96.2(2) . . . . ?
Au1 P2 C36 C37 143.0(2) . . . . ?
C41 C36 C37 C38 0.1(5) . . . . ?
P2 C36 C37 C38 -177.7(2) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C36 -0.7(5) . . . . ?
C37 C36 C41 C40 0.0(5) . . . . ?
P2 C36 C41 C40 177.8(3) . . . . ?
O1A C1A N1A C3A -170(3) . . . . ?
O1A C1A N1A C2A 0(4) . . . . ?
O1B C1B N1B C2B -2(4) . . . . ?
O1B C1B N1B C3B -178(3) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_m19216
_database_code_depnum_ccdc_archive 'CCDC 2034160'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Au Cl N O P2, Cl'
_chemical_formula_sum            'C42 H32 Au Cl2 N O P2'
_chemical_formula_weight         896.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   12.0282(6)
_cell_length_b                   16.7453(8)
_cell_length_c                   20.3891(11)
_cell_angle_alpha                97.253(2)
_cell_angle_beta                 95.135(2)
_cell_angle_gamma                90.405(2)
_cell_volume                     4056.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.868
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            44289
_diffrn_reflns_av_unetI/netI     1.4041
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.960

_reflns_number_total             44289
_reflns_number_gt                34535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Structure factors included contributions from the .fab file. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences.  Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1053P)²+1.2546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         44289
_refine_ls_number_parameters     884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.8193(2) 0.71308(16) 0.08864(13) 0.0372(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5478(2) 0.21488(18) 0.07065(17) 0.0504(8) Uani 1 1 d . . . . .
Au1A Au 0.28764(2) 0.65094(2) 0.32913(2) 0.01167(9) Uani 1 1 d . . . . .
Cl1A Cl 0.44058(17) 0.61912(13) 0.39996(11) 0.0184(5) Uani 1 1 d . . . . .
P1A P 0.13637(18) 0.67995(13) 0.26038(12) 0.0146(5) Uani 1 1 d . . . . .
P2A P 0.39454(17) 0.66509(13) 0.24069(11) 0.0134(5) Uani 1 1 d . . . . .
O1A O 0.2818(5) 0.7960(3) 0.4047(3) 0.0178(13) Uani 1 1 d . . . . .
N1A N 0.2755(6) 0.8141(4) 0.5726(4) 0.0188(16) Uani 1 1 d . . . . .
C1A C 0.1810(7) 0.6396(5) 0.4024(4) 0.0120(17) Uani 1 1 d . . . . .
C2A C 0.1162(7) 0.5710(5) 0.4005(4) 0.0150(18) Uani 1 1 d . . . . .
H2A H 0.123613 0.526661 0.367279 0.018 Uiso 1 1 calc R U . . .
C3A C 0.0392(7) 0.5671(5) 0.4479(5) 0.0193(19) Uani 1 1 d . . . . .
H3A H -0.007359 0.520617 0.445645 0.023 Uiso 1 1 calc R U . . .
C4A C 0.0303(7) 0.6298(5) 0.4974(4) 0.0183(19) Uani 1 1 d . . . . .
H4A H -0.021909 0.626274 0.529214 0.022 Uiso 1 1 calc R U . . .
C5A C 0.0977(7) 0.6985(5) 0.5010(4) 0.0165(18) Uani 1 1 d . . . . .
H5A H 0.092014 0.741881 0.535297 0.020 Uiso 1 1 calc R U . . .
C6A C 0.1747(6) 0.7027(5) 0.4530(4) 0.0129(17) Uani 1 1 d . . . . .
C7A C 0.2379(6) 0.7794(5) 0.4534(4) 0.0156(18) Uani 1 1 d . . . . .
C8A C 0.2492(7) 0.8414(5) 0.5146(4) 0.0153(18) Uani 1 1 d . . . . .
C9A C 0.2376(7) 0.9221(5) 0.5069(5) 0.0191(19) Uani 1 1 d . . . . .
H9A H 0.218513 0.938353 0.464393 0.023 Uiso 1 1 calc R U . . .
C10A C 0.2548(7) 0.9782(5) 0.5630(5) 0.021(2) Uani 1 1 d . . . . .
H10A H 0.246410 1.034076 0.560172 0.025 Uiso 1 1 calc R U . . .
C11A C 0.2843(7) 0.9509(5) 0.6231(5) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.299059 0.988031 0.662211 0.026 Uiso 1 1 calc R U . . .
C12A C 0.2922(7) 0.8692(5) 0.6258(5) 0.020(2) Uani 1 1 d . . . . .
H12A H 0.310588 0.851339 0.667748 0.024 Uiso 1 1 calc R U . . .
C13A C 0.1889(7) 0.7103(5) 0.1868(4) 0.0139(17) Uani 1 1 d . . . . .
C14A C 0.1161(7) 0.7356(5) 0.1361(5) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.037595 0.733439 0.138353 0.027 Uiso 1 1 calc R U . . .
C15A C 0.1601(8) 0.7638(5) 0.0826(4) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.110939 0.781858 0.048636 0.026 Uiso 1 1 calc R U . . .
C16A C 0.2727(8) 0.7662(5) 0.0777(5) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.300907 0.786435 0.040924 0.028 Uiso 1 1 calc R U . . .
C17A C 0.3457(7) 0.7392(5) 0.1263(4) 0.0188(19) Uani 1 1 d . . . . .
H17A H 0.423763 0.740297 0.122413 0.023 Uiso 1 1 calc R U . . .
C18A C 0.3046(6) 0.7103(5) 0.1808(4) 0.0134(17) Uani 1 1 d . . . . .
C19A C 0.0661(7) 0.7657(5) 0.2996(4) 0.0172(18) Uani 1 1 d . . . . .
C20A C 0.0978(7) 0.8425(5) 0.2890(5) 0.020(2) Uani 1 1 d . . . . .
H20A H 0.146494 0.849753 0.255958 0.024 Uiso 1 1 calc R U . . .
C21A C 0.0578(7) 0.9082(5) 0.3270(5) 0.022(2) Uani 1 1 d . . . . .
H21A H 0.078860 0.960963 0.319918 0.027 Uiso 1 1 calc R U . . .
C22A C -0.0131(7) 0.8980(5) 0.3757(5) 0.022(2) Uani 1 1 d . . . . .
H22A H -0.038737 0.943475 0.402494 0.027 Uiso 1 1 calc R U . . .
C23A C -0.0461(7) 0.8211(5) 0.3850(5) 0.023(2) Uani 1 1 d . . . . .
H23A H -0.095635 0.813961 0.417589 0.027 Uiso 1 1 calc R U . . .
C24A C -0.0070(6) 0.7545(5) 0.3468(4) 0.0173(18) Uani 1 1 d . . . . .
H24A H -0.030026 0.701813 0.352942 0.021 Uiso 1 1 calc R U . . .
C25A C 0.0434(7) 0.5940(5) 0.2362(4) 0.0182(19) Uani 1 1 d . . . . .
C26A C -0.0682(7) 0.6042(5) 0.2191(5) 0.021(2) Uani 1 1 d . . . . .
H26A H -0.098055 0.656792 0.221965 0.025 Uiso 1 1 calc R U . . .
C27A C -0.1372(8) 0.5373(6) 0.1974(5) 0.031(2) Uani 1 1 d . . . . .
H27A H -0.214487 0.544097 0.185610 0.038 Uiso 1 1 calc R U . . .
C28A C -0.0930(9) 0.4604(6) 0.1931(5) 0.033(3) Uani 1 1 d . . . . .
H28A H -0.139874 0.414388 0.179135 0.040 Uiso 1 1 calc R U . . .
C29A C 0.0199(9) 0.4519(6) 0.2093(5) 0.030(2) Uani 1 1 d . . . . .
H29A H 0.050578 0.399527 0.205094 0.036 Uiso 1 1 calc R U . . .
C30A C 0.0895(7) 0.5180(5) 0.2315(5) 0.023(2) Uani 1 1 d . . . . .
H30A H 0.166802 0.511385 0.243175 0.028 Uiso 1 1 calc R U . . .
C31A C 0.4343(7) 0.5700(5) 0.1994(4) 0.0161(18) Uani 1 1 d . . . . .
C32A C 0.3647(8) 0.5291(6) 0.1466(5) 0.031(2) Uani 1 1 d . . . . .
H32A H 0.297423 0.552762 0.131044 0.038 Uiso 1 1 calc R U . . .
C33A C 0.3945(10) 0.4541(6) 0.1172(6) 0.041(3) Uani 1 1 d . . . . .
H33A H 0.350457 0.427779 0.079521 0.049 Uiso 1 1 calc R U . . .
C34A C 0.4877(9) 0.4181(6) 0.1427(5) 0.033(3) Uani 1 1 d . . . . .
H34A H 0.504990 0.365216 0.124265 0.040 Uiso 1 1 calc R U . . .
C35A C 0.5571(8) 0.4571(5) 0.1946(5) 0.024(2) Uani 1 1 d . . . . .
H35A H 0.623596 0.432394 0.210064 0.029 Uiso 1 1 calc R U . . .
C36A C 0.5292(7) 0.5327(5) 0.2242(5) 0.021(2) Uani 1 1 d . . . . .
H36A H 0.574821 0.558877 0.261270 0.026 Uiso 1 1 calc R U . . .
C37A C 0.5168(7) 0.7289(5) 0.2621(4) 0.0139(17) Uani 1 1 d . . . . .
C38A C 0.6072(7) 0.7225(5) 0.2227(5) 0.021(2) Uani 1 1 d . . . . .
H38A H 0.606048 0.683232 0.184671 0.025 Uiso 1 1 calc R U . . .
C39A C 0.6976(7) 0.7743(5) 0.2402(5) 0.023(2) Uani 1 1 d . . . . .
H39A H 0.759661 0.770579 0.214250 0.028 Uiso 1 1 calc R U . . .
C40A C 0.6984(8) 0.8321(6) 0.2956(5) 0.026(2) Uani 1 1 d . . . . .
H40A H 0.761317 0.867228 0.307311 0.032 Uiso 1 1 calc R U . . .
C41A C 0.6092(8) 0.8390(6) 0.3337(5) 0.028(2) Uani 1 1 d . . . . .
H41A H 0.610299 0.879303 0.371001 0.034 Uiso 1 1 calc R U . . .
C42A C 0.5179(8) 0.7870(5) 0.3176(5) 0.022(2) Uani 1 1 d . . . . .
H42A H 0.456624 0.790960 0.344125 0.026 Uiso 1 1 calc R U . . .
Au1B Au 0.15958(2) 0.15171(2) 0.32950(2) 0.01192(9) Uani 1 1 d . . . . .
Cl1B Cl 0.02552(18) 0.11915(13) 0.39874(11) 0.0180(5) Uani 1 1 d . . . . .
P1B P 0.29153(18) 0.18031(13) 0.26165(11) 0.0130(4) Uani 1 1 d . . . . .
P2B P 0.02737(18) 0.16455(13) 0.23991(11) 0.0139(5) Uani 1 1 d . . . . .
O1B O 0.1893(5) 0.2962(3) 0.4047(3) 0.0155(12) Uani 1 1 d . . . . .
N1B N 0.2492(6) 0.3166(4) 0.5727(4) 0.0187(16) Uani 1 1 d . . . . .
C1B C 0.2859(7) 0.1402(5) 0.4036(4) 0.0153(18) Uani 1 1 d . . . . .
C2B C 0.3508(7) 0.0716(5) 0.4025(4) 0.0156(18) Uani 1 1 d . . . . .
H2B H 0.333166 0.027024 0.369390 0.019 Uiso 1 1 calc R U . . .
C3B C 0.4408(7) 0.0679(5) 0.4491(4) 0.0174(19) Uani 1 1 d . . . . .
H3B H 0.484787 0.020899 0.447626 0.021 Uiso 1 1 calc R U . . .
C4B C 0.4674(7) 0.1321(5) 0.4979(4) 0.0156(18) Uani 1 1 d . . . . .
H4B H 0.531018 0.129854 0.528787 0.019 Uiso 1 1 calc R U . . .
C5B C 0.4011(6) 0.1994(5) 0.5017(4) 0.0157(18) Uani 1 1 d . . . . .
H5B H 0.417360 0.242411 0.536443 0.019 Uiso 1 1 calc R U . . .
C6B C 0.3100(6) 0.2045(5) 0.4544(4) 0.0122(17) Uani 1 1 d . . . . .
C7B C 0.2481(6) 0.2807(5) 0.4534(4) 0.0143(17) Uani 1 1 d . . . . .
C8B C 0.2575(7) 0.3426(5) 0.5146(4) 0.0151(18) Uani 1 1 d . . . . .
C9B C 0.2657(7) 0.4239(5) 0.5058(4) 0.0170(18) Uani 1 1 d . . . . .
H9B H 0.270866 0.439764 0.463022 0.020 Uiso 1 1 calc R U . . .
C10B C 0.2661(7) 0.4809(5) 0.5622(5) 0.021(2) Uani 1 1 d . . . . .
H10B H 0.273218 0.536822 0.559002 0.025 Uiso 1 1 calc R U . . .
C11B C 0.2559(7) 0.4540(6) 0.6226(5) 0.024(2) Uani 1 1 d . . . . .
H11B H 0.253645 0.491334 0.661541 0.028 Uiso 1 1 calc R U . . .
C12B C 0.2491(7) 0.3723(6) 0.6260(5) 0.024(2) Uani 1 1 d . . . . .
H12B H 0.244010 0.354755 0.668172 0.028 Uiso 1 1 calc R U . . .
C13B C 0.2181(7) 0.2066(5) 0.1859(4) 0.0165(18) Uani 1 1 d . . . . .
C14B C 0.2809(8) 0.2294(5) 0.1366(5) 0.023(2) Uani 1 1 d . . . . .
H14B H 0.360177 0.230446 0.142345 0.028 Uiso 1 1 calc R U . . .
C15B C 0.2247(8) 0.2507(6) 0.0789(5) 0.029(2) Uani 1 1 d . . . . .
H15B H 0.265639 0.266205 0.044705 0.035 Uiso 1 1 calc R U . . .
C16B C 0.1086(8) 0.2493(6) 0.0712(5) 0.028(2) Uani 1 1 d . . . . .
H16B H 0.071110 0.263642 0.031448 0.033 Uiso 1 1 calc R U . . .
C17B C 0.0469(8) 0.2275(6) 0.1201(5) 0.023(2) Uani 1 1 d . . . . .
H17B H -0.032366 0.228507 0.114890 0.028 Uiso 1 1 calc R U . . .
C18B C 0.1023(7) 0.2039(5) 0.1771(4) 0.0175(18) Uani 1 1 d . . . . .
C19B C 0.3743(7) 0.2663(5) 0.2996(4) 0.0165(18) Uani 1 1 d . . . . .
C20B C 0.3387(7) 0.3435(5) 0.2890(5) 0.022(2) Uani 1 1 d . . . . .
H20B H 0.279338 0.349745 0.256172 0.026 Uiso 1 1 calc R U . . .
C21B C 0.3896(8) 0.4102(5) 0.3261(5) 0.024(2) Uani 1 1 d . . . . .
H21B H 0.366258 0.462403 0.318019 0.029 Uiso 1 1 calc R U . . .
C22B C 0.4753(7) 0.4018(5) 0.3755(5) 0.024(2) Uani 1 1 d . . . . .
H22B H 0.509115 0.447897 0.401908 0.029 Uiso 1 1 calc R U . . .
C23B C 0.5103(7) 0.3254(5) 0.3855(5) 0.022(2) Uani 1 1 d . . . . .
H23B H 0.569388 0.319382 0.418590 0.027 Uiso 1 1 calc R U . . .
C24B C 0.4607(7) 0.2574(5) 0.3480(4) 0.0162(18) Uani 1 1 d . . . . .
H24B H 0.485554 0.205281 0.355317 0.019 Uiso 1 1 calc R U . . .
C25B C 0.3797(7) 0.0966(5) 0.2386(4) 0.0152(17) Uani 1 1 d . . . . .
C26B C 0.4854(7) 0.1090(6) 0.2196(5) 0.023(2) Uani 1 1 d . . . . .
H26B H 0.515673 0.162092 0.222750 0.027 Uiso 1 1 calc R U . . .
C27B C 0.5471(8) 0.0433(6) 0.1960(5) 0.032(2) Uani 1 1 d . . . . .
H27B H 0.619232 0.051355 0.182092 0.039 Uiso 1 1 calc R U . . .
C28B C 0.5026(9) -0.0343(6) 0.1927(5) 0.035(3) Uani 1 1 d . . . . .
H28B H 0.545441 -0.079025 0.177001 0.042 Uiso 1 1 calc R U . . .
C29B C 0.3980(9) -0.0472(6) 0.2117(5) 0.031(2) Uani 1 1 d . . . . .
H29B H 0.368320 -0.100379 0.209266 0.037 Uiso 1 1 calc R U . . .
C30B C 0.3361(8) 0.0188(5) 0.2346(5) 0.024(2) Uani 1 1 d . . . . .
H30B H 0.263343 0.010613 0.247578 0.029 Uiso 1 1 calc R U . . .
C31B C -0.0261(7) 0.0672(5) 0.2038(4) 0.0169(18) Uani 1 1 d . . . . .
C32B C 0.0328(8) 0.0207(6) 0.1581(5) 0.030(2) Uani 1 1 d . . . . .
H32B H 0.097975 0.042024 0.142984 0.036 Uiso 1 1 calc R U . . .
C33B C -0.0040(11) -0.0569(6) 0.1346(6) 0.045(3) Uani 1 1 d . . . . .
H33B H 0.038078 -0.089530 0.104627 0.054 Uiso 1 1 calc R U . . .
C34B C -0.1006(9) -0.0875(6) 0.1539(6) 0.039(3) Uani 1 1 d . . . . .
H34B H -0.126838 -0.140017 0.135754 0.047 Uiso 1 1 calc R U . . .
C35B C -0.1587(9) -0.0417(6) 0.1994(6) 0.038(3) Uani 1 1 d . . . . .
H35B H -0.224752 -0.063082 0.213433 0.046 Uiso 1 1 calc R U . . .
C36B C -0.1217(8) 0.0353(6) 0.2251(5) 0.025(2) Uani 1 1 d . . . . .
H36B H -0.161593 0.066317 0.257200 0.030 Uiso 1 1 calc R U . . .
C37B C -0.0893(7) 0.2281(5) 0.2590(4) 0.0174(19) Uani 1 1 d . . . . .
C38B C -0.1873(7) 0.2232(5) 0.2185(5) 0.021(2) Uani 1 1 d . . . . .
H38B H -0.195314 0.184755 0.179918 0.026 Uiso 1 1 calc R U . . .
C39B C -0.2747(7) 0.2740(6) 0.2335(5) 0.026(2) Uani 1 1 d . . . . .
H39B H -0.341564 0.271524 0.204774 0.031 Uiso 1 1 calc R U . . .
C40B C -0.2634(8) 0.3276(6) 0.2901(5) 0.029(2) Uani 1 1 d . . . . .
H40B H -0.324174 0.360973 0.301086 0.035 Uiso 1 1 calc R U . . .
C41B C -0.1646(8) 0.3345(6) 0.3321(5) 0.028(2) Uani 1 1 d . . . . .
H41B H -0.157490 0.372392 0.371111 0.034 Uiso 1 1 calc R U . . .
C42B C -0.0770(8) 0.2844(6) 0.3154(5) 0.026(2) Uani 1 1 d . . . . .
H42B H -0.008364 0.288684 0.342668 0.031 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
Au1A C1A 2.079(8) . ?
Au1A P1A 2.289(2) . ?
Au1A P2A 2.341(2) . ?
Au1A Cl1A 2.342(2) . ?
P1A C19A 1.806(9) . ?
P1A C13A 1.806(9) . ?
P1A C25A 1.807(8) . ?
P2A C31A 1.793(9) . ?
P2A C37A 1.800(8) . ?
P2A C18A 1.800(8) . ?
O1A C7A 1.228(10) . ?
N1A C12A 1.331(11) . ?
N1A C8A 1.334(11) . ?
C1A C2A 1.377(11) . ?
C1A C6A 1.388(11) . ?
C2A C3A 1.405(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.414(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.487(11) . ?
C7A C8A 1.513(12) . ?
C8A C9A 1.386(11) . ?
C9A C10A 1.386(12) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.378(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.380(12) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.404(11) . ?
C13A C18A 1.409(10) . ?
C14A C15A 1.386(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.368(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.385(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.395(12) . ?
C17A H17A 0.9500 . ?
C19A C20A 1.387(11) . ?
C19A C24A 1.389(11) . ?
C20A C21A 1.379(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(12) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(11) . ?
C25A C30A 1.387(12) . ?
C26A C27A 1.392(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.392(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.381(14) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(12) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.391(11) . ?
C31A C32A 1.406(12) . ?
C32A C33A 1.385(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.370(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(14) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.388(12) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C42A 1.396(12) . ?
C37A C38A 1.406(11) . ?
C38A C39A 1.379(12) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.390(14) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.377(13) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.386(12) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
Au1B C1B 2.072(8) . ?
Au1B P1B 2.283(2) . ?
Au1B Cl1B 2.341(2) . ?
Au1B P2B 2.344(2) . ?
P1B C19B 1.796(9) . ?
P1B C25B 1.804(8) . ?
P1B C13B 1.814(9) . ?
P2B C31B 1.792(9) . ?
P2B C37B 1.808(8) . ?
P2B C18B 1.816(9) . ?
O1B C7B 1.223(10) . ?
N1B C8B 1.324(11) . ?
N1B C12B 1.339(11) . ?
C1B C2B 1.392(11) . ?
C1B C6B 1.406(12) . ?
C2B C3B 1.383(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.404(11) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.484(10) . ?
C7B C8B 1.514(12) . ?
C8B C9B 1.399(11) . ?
C9B C10B 1.399(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.378(12) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(13) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.388(11) . ?
C13B C14B 1.400(12) . ?
C14B C15B 1.390(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.378(12) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.391(12) . ?
C17B H17B 0.9500 . ?
C19B C24B 1.389(12) . ?
C19B C20B 1.401(11) . ?
C20B C21B 1.373(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.383(12) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.388(12) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.383(12) . ?
C25B C30B 1.392(12) . ?
C26B C27B 1.391(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.394(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.374(14) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.392(13) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.386(12) . ?
C31B C36B 1.391(12) . ?
C32B C33B 1.382(13) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.375(16) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.373(16) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.384(13) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.372(12) . ?
C37B C42B 1.387(12) . ?
C38B C39B 1.388(12) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.363(14) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.396(14) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.392(12) . ?
C41B H41B 0.9500 . ?
C42B H42B 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
C1A Au1A P1A 88.7(2) . . ?
C1A Au1A P2A 175.3(2) . . ?
P1A Au1A P2A 86.55(8) . . ?
C1A Au1A Cl1A 90.5(2) . . ?
P1A Au1A Cl1A 178.91(8) . . ?
P2A Au1A Cl1A 94.15(8) . . ?
C19A P1A C13A 106.8(4) . . ?
C19A P1A C25A 112.2(4) . . ?
C13A P1A C25A 108.8(4) . . ?
C19A P1A Au1A 109.3(3) . . ?
C13A P1A Au1A 107.2(3) . . ?
C25A P1A Au1A 112.2(3) . . ?
C31A P2A C37A 109.1(4) . . ?
C31A P2A C18A 106.3(4) . . ?
C37A P2A C18A 107.7(4) . . ?
C31A P2A Au1A 112.5(3) . . ?
C37A P2A Au1A 114.7(3) . . ?
C18A P2A Au1A 106.0(3) . . ?
C12A N1A C8A 116.6(7) . . ?
C2A C1A C6A 120.2(8) . . ?
C2A C1A Au1A 120.7(6) . . ?
C6A C1A Au1A 119.1(6) . . ?
C1A C2A C3A 119.6(8) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 120.7(8) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 120.2(8) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A C6A 119.1(8) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C1A C6A C5A 120.1(8) . . ?
C1A C6A C7A 121.1(7) . . ?
C5A C6A C7A 118.4(8) . . ?
O1A C7A C6A 122.1(8) . . ?
O1A C7A C8A 117.1(7) . . ?
C6A C7A C8A 120.8(7) . . ?
N1A C8A C9A 124.3(8) . . ?
N1A C8A C7A 116.8(7) . . ?
C9A C8A C7A 118.8(8) . . ?
C10A C9A C8A 118.0(9) . . ?
C10A C9A H9A 121.0 . . ?
C8A C9A H9A 121.0 . . ?
C11A C10A C9A 118.3(8) . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A H10A 120.9 . . ?
C10A C11A C12A 119.4(8) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
N1A C12A C11A 123.4(9) . . ?
N1A C12A H12A 118.3 . . ?
C11A C12A H12A 118.3 . . ?
C14A C13A C18A 119.4(8) . . ?
C14A C13A P1A 120.9(6) . . ?
C18A C13A P1A 119.6(6) . . ?
C15A C14A C13A 119.2(8) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A C14A 121.4(8) . . ?
C16A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C15A C16A C17A 120.3(8) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C18A 120.1(8) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 119.6(8) . . ?
C17A C18A P2A 121.7(6) . . ?
C13A C18A P2A 118.6(7) . . ?
C20A C19A C24A 120.7(8) . . ?
C20A C19A P1A 119.2(6) . . ?
C24A C19A P1A 119.5(6) . . ?
C21A C20A C19A 119.2(8) . . ?
C21A C20A H20A 120.4 . . ?
C19A C20A H20A 120.4 . . ?
C20A C21A C22A 120.7(8) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C23A C22A C21A 119.6(8) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 120.3(9) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A C19A 119.4(8) . . ?
C23A C24A H24A 120.3 . . ?
C19A C24A H24A 120.3 . . ?
C26A C25A C30A 121.3(8) . . ?
C26A C25A P1A 120.7(7) . . ?
C30A C25A P1A 117.9(7) . . ?
C25A C26A C27A 119.7(9) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C26A C27A C28A 119.9(9) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 119.2(9) . . ?
C29A C28A H28A 120.4 . . ?
C27A C28A H28A 120.4 . . ?
C28A C29A C30A 121.5(9) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C25A C30A C29A 118.4(9) . . ?
C25A C30A H30A 120.8 . . ?
C29A C30A H30A 120.8 . . ?
C36A C31A C32A 119.5(8) . . ?
C36A C31A P2A 119.5(7) . . ?
C32A C31A P2A 120.6(6) . . ?
C33A C32A C31A 119.8(9) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C34A C33A C32A 119.6(10) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 121.4(9) . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A H34A 119.3 . . ?
C34A C35A C36A 119.6(9) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A C31A 119.8(9) . . ?
C35A C36A H36A 120.1 . . ?
C31A C36A H36A 120.1 . . ?
C42A C37A C38A 120.7(8) . . ?
C42A C37A P2A 118.2(6) . . ?
C38A C37A P2A 121.1(7) . . ?
C39A C38A C37A 118.8(9) . . ?
C39A C38A H38A 120.6 . . ?
C37A C38A H38A 120.6 . . ?
C38A C39A C40A 120.3(9) . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A H39A 119.9 . . ?
C41A C40A C39A 120.9(9) . . ?
C41A C40A H40A 119.5 . . ?
C39A C40A H40A 119.5 . . ?
C40A C41A C42A 119.9(10) . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 119.4(9) . . ?
C41A C42A H42A 120.3 . . ?
C37A C42A H42A 120.3 . . ?
C1B Au1B P1B 89.1(2) . . ?
C1B Au1B Cl1B 90.5(2) . . ?
P1B Au1B Cl1B 178.63(7) . . ?
C1B Au1B P2B 175.5(2) . . ?
P1B Au1B P2B 86.57(8) . . ?
Cl1B Au1B P2B 93.79(8) . . ?
C19B P1B C25B 110.5(4) . . ?
C19B P1B C13B 107.9(4) . . ?
C25B P1B C13B 107.4(4) . . ?
C19B P1B Au1B 109.9(3) . . ?
C25B P1B Au1B 113.7(3) . . ?
C13B P1B Au1B 107.2(3) . . ?
C31B P2B C37B 108.4(4) . . ?
C31B P2B C18B 106.3(4) . . ?
C37B P2B C18B 109.8(4) . . ?
C31B P2B Au1B 110.0(3) . . ?
C37B P2B Au1B 115.5(3) . . ?
C18B P2B Au1B 106.4(3) . . ?
C8B N1B C12B 117.2(8) . . ?
C2B C1B C6B 119.2(8) . . ?
C2B C1B Au1B 121.4(6) . . ?
C6B C1B Au1B 119.3(6) . . ?
C3B C2B C1B 120.5(8) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.6(8) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B C5B 119.9(8) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 120.3(8) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C1B 119.5(7) . . ?
C5B C6B C7B 120.1(8) . . ?
C1B C6B C7B 120.1(7) . . ?
O1B C7B C6B 122.7(8) . . ?
O1B C7B C8B 117.9(7) . . ?
C6B C7B C8B 119.4(7) . . ?
N1B C8B C9B 124.1(8) . . ?
N1B C8B C7B 117.6(7) . . ?
C9B C8B C7B 118.1(8) . . ?
C8B C9B C10B 117.6(8) . . ?
C8B C9B H9B 121.2 . . ?
C10B C9B H9B 121.2 . . ?
C11B C10B C9B 118.3(8) . . ?
C11B C10B H10B 120.9 . . ?
C9B C10B H10B 120.9 . . ?
C10B C11B C12B 119.6(9) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
N1B C12B C11B 123.1(9) . . ?
N1B C12B H12B 118.4 . . ?
C11B C12B H12B 118.4 . . ?
C18B C13B C14B 120.8(8) . . ?
C18B C13B P1B 120.7(7) . . ?
C14B C13B P1B 118.5(6) . . ?
C15B C14B C13B 118.5(8) . . ?
C15B C14B H14B 120.7 . . ?
C13B C14B H14B 120.7 . . ?
C14B C15B C16B 120.2(9) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 121.2(9) . . ?
C17B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C16B C17B C18B 119.0(9) . . ?
C16B C17B H17B 120.5 . . ?
C18B C17B H17B 120.5 . . ?
C13B C18B C17B 120.2(8) . . ?
C13B C18B P2B 118.1(7) . . ?
C17B C18B P2B 121.7(7) . . ?
C24B C19B C20B 119.8(8) . . ?
C24B C19B P1B 120.0(6) . . ?
C20B C19B P1B 119.1(7) . . ?
C21B C20B C19B 120.0(9) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.6(8) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C23B C22B C21B 119.1(9) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
C22B C23B C24B 121.1(9) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C23B C24B C19B 119.4(8) . . ?
C23B C24B H24B 120.3 . . ?
C19B C24B H24B 120.3 . . ?
C26B C25B C30B 120.1(8) . . ?
C26B C25B P1B 120.9(7) . . ?
C30B C25B P1B 118.7(7) . . ?
C25B C26B C27B 119.5(9) . . ?
C25B C26B H26B 120.2 . . ?
C27B C26B H26B 120.2 . . ?
C26B C27B C28B 119.7(9) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C29B C28B C27B 121.1(9) . . ?
C29B C28B H28B 119.4 . . ?
C27B C28B H28B 119.4 . . ?
C28B C29B C30B 118.9(9) . . ?
C28B C29B H29B 120.5 . . ?
C30B C29B H29B 120.5 . . ?
C25B C30B C29B 120.6(9) . . ?
C25B C30B H30B 119.7 . . ?
C29B C30B H30B 119.7 . . ?
C32B C31B C36B 119.6(8) . . ?
C32B C31B P2B 119.7(7) . . ?
C36B C31B P2B 120.5(7) . . ?
C33B C32B C31B 119.4(9) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C34B C33B C32B 121.0(11) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C35B C34B C33B 119.6(10) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C34B C35B C36B 120.4(10) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C35B C36B C31B 119.9(10) . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C38B C37B C42B 120.0(8) . . ?
C38B C37B P2B 121.7(7) . . ?
C42B C37B P2B 118.3(7) . . ?
C37B C38B C39B 120.6(9) . . ?
C37B C38B H38B 119.7 . . ?
C39B C38B H38B 119.7 . . ?
C40B C39B C38B 119.2(9) . . ?
C40B C39B H39B 120.4 . . ?
C38B C39B H39B 120.4 . . ?
C39B C40B C41B 121.6(9) . . ?
C39B C40B H40B 119.2 . . ?
C41B C40B H40B 119.2 . . ?
C42B C41B C40B 118.2(9) . . ?
C42B C41B H41B 120.9 . . ?
C40B C41B H41B 120.9 . . ?
C37B C42B C41B 120.3(9) . . ?
C37B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 3.5(12) . . . . ?
Au1A C1A C2A C3A -175.5(6) . . . . ?
C1A C2A C3A C4A -2.1(12) . . . . ?
C2A C3A C4A C5A 0.3(13) . . . . ?
C3A C4A C5A C6A 0.2(12) . . . . ?
C2A C1A C6A C5A -3.0(12) . . . . ?
Au1A C1A C6A C5A 176.0(6) . . . . ?
C2A C1A C6A C7A -175.6(7) . . . . ?
Au1A C1A C6A C7A 3.4(11) . . . . ?
C4A C5A C6A C1A 1.2(12) . . . . ?
C4A C5A C6A C7A 173.9(7) . . . . ?
C1A C6A C7A O1A 13.0(12) . . . . ?
C5A C6A C7A O1A -159.8(8) . . . . ?
C1A C6A C7A C8A -167.9(8) . . . . ?
C5A C6A C7A C8A 19.4(11) . . . . ?
C12A N1A C8A C9A -0.5(12) . . . . ?
C12A N1A C8A C7A 175.9(7) . . . . ?
O1A C7A C8A N1A -135.3(8) . . . . ?
C6A C7A C8A N1A 45.5(11) . . . . ?
O1A C7A C8A C9A 41.4(11) . . . . ?
C6A C7A C8A C9A -137.8(8) . . . . ?
N1A C8A C9A C10A 0.1(13) . . . . ?
C7A C8A C9A C10A -176.2(7) . . . . ?
C8A C9A C10A C11A 1.2(12) . . . . ?
C9A C10A C11A C12A -2.1(13) . . . . ?
C8A N1A C12A C11A -0.4(13) . . . . ?
C10A C11A C12A N1A 1.8(14) . . . . ?
C19A P1A C13A C14A -60.1(8) . . . . ?
C25A P1A C13A C14A 61.3(8) . . . . ?
Au1A P1A C13A C14A -177.1(6) . . . . ?
C19A P1A C13A C18A 118.6(7) . . . . ?
C25A P1A C13A C18A -120.0(7) . . . . ?
Au1A P1A C13A C18A 1.5(7) . . . . ?
C18A C13A C14A C15A -3.2(13) . . . . ?
P1A C13A C14A C15A 175.5(7) . . . . ?
C13A C14A C15A C16A 1.1(14) . . . . ?
C14A C15A C16A C17A 0.9(15) . . . . ?
C15A C16A C17A C18A -0.8(14) . . . . ?
C16A C17A C18A C13A -1.3(13) . . . . ?
C16A C17A C18A P2A 173.5(7) . . . . ?
C14A C13A C18A C17A 3.2(13) . . . . ?
P1A C13A C18A C17A -175.5(6) . . . . ?
C14A C13A C18A P2A -171.7(7) . . . . ?
P1A C13A C18A P2A 9.6(10) . . . . ?
C31A P2A C18A C17A -70.4(8) . . . . ?
C37A P2A C18A C17A 46.5(8) . . . . ?
Au1A P2A C18A C17A 169.8(6) . . . . ?
C31A P2A C18A C13A 104.5(7) . . . . ?
C37A P2A C18A C13A -138.6(7) . . . . ?
Au1A P2A C18A C13A -15.4(7) . . . . ?
C13A P1A C19A C20A -25.9(8) . . . . ?
C25A P1A C19A C20A -145.0(7) . . . . ?
Au1A P1A C19A C20A 89.8(7) . . . . ?
C13A P1A C19A C24A 163.2(7) . . . . ?
C25A P1A C19A C24A 44.1(8) . . . . ?
Au1A P1A C19A C24A -81.1(7) . . . . ?
C24A C19A C20A C21A 1.4(13) . . . . ?
P1A C19A C20A C21A -169.4(7) . . . . ?
C19A C20A C21A C22A 0.3(13) . . . . ?
C20A C21A C22A C23A -1.6(13) . . . . ?
C21A C22A C23A C24A 1.2(13) . . . . ?
C22A C23A C24A C19A 0.4(13) . . . . ?
C20A C19A C24A C23A -1.8(13) . . . . ?
P1A C19A C24A C23A 169.0(7) . . . . ?
C19A P1A C25A C26A 30.0(9) . . . . ?
C13A P1A C25A C26A -88.0(8) . . . . ?
Au1A P1A C25A C26A 153.6(7) . . . . ?
C19A P1A C25A C30A -154.0(7) . . . . ?
C13A P1A C25A C30A 88.0(8) . . . . ?
Au1A P1A C25A C30A -30.5(8) . . . . ?
C30A C25A C26A C27A 1.0(15) . . . . ?
P1A C25A C26A C27A 176.8(7) . . . . ?
C25A C26A C27A C28A -0.2(15) . . . . ?
C26A C27A C28A C29A -1.2(16) . . . . ?
C27A C28A C29A C30A 1.8(16) . . . . ?
C26A C25A C30A C29A -0.4(14) . . . . ?
P1A C25A C30A C29A -176.3(7) . . . . ?
C28A C29A C30A C25A -1.0(15) . . . . ?
C37A P2A C31A C36A 43.7(8) . . . . ?
C18A P2A C31A C36A 159.6(7) . . . . ?
Au1A P2A C31A C36A -84.9(7) . . . . ?
C37A P2A C31A C32A -142.9(8) . . . . ?
C18A P2A C31A C32A -26.9(9) . . . . ?
Au1A P2A C31A C32A 88.6(8) . . . . ?
C36A C31A C32A C33A -3.7(15) . . . . ?
P2A C31A C32A C33A -177.2(9) . . . . ?
C31A C32A C33A C34A 4.3(17) . . . . ?
C32A C33A C34A C35A -4.2(17) . . . . ?
C33A C34A C35A C36A 3.5(15) . . . . ?
C34A C35A C36A C31A -2.8(14) . . . . ?
C32A C31A C36A C35A 3.0(13) . . . . ?
P2A C31A C36A C35A 176.5(7) . . . . ?
C31A P2A C37A C42A -151.3(7) . . . . ?
C18A P2A C37A C42A 93.7(7) . . . . ?
Au1A P2A C37A C42A -24.0(8) . . . . ?
C31A P2A C37A C38A 31.0(8) . . . . ?
C18A P2A C37A C38A -84.0(7) . . . . ?
Au1A P2A C37A C38A 158.3(6) . . . . ?
C42A C37A C38A C39A 0.5(13) . . . . ?
P2A C37A C38A C39A 178.2(6) . . . . ?
C37A C38A C39A C40A -0.4(13) . . . . ?
C38A C39A C40A C41A -0.4(14) . . . . ?
C39A C40A C41A C42A 1.1(15) . . . . ?
C40A C41A C42A C37A -1.0(14) . . . . ?
C38A C37A C42A C41A 0.2(13) . . . . ?
P2A C37A C42A C41A -177.6(7) . . . . ?
C6B C1B C2B C3B -2.6(13) . . . . ?
Au1B C1B C2B C3B 174.4(6) . . . . ?
C1B C2B C3B C4B 0.4(13) . . . . ?
C2B C3B C4B C5B 2.4(13) . . . . ?
C3B C4B C5B C6B -2.9(12) . . . . ?
C4B C5B C6B C1B 0.7(12) . . . . ?
C4B C5B C6B C7B -172.2(7) . . . . ?
C2B C1B C6B C5B 2.0(12) . . . . ?
Au1B C1B C6B C5B -175.1(6) . . . . ?
C2B C1B C6B C7B 175.0(7) . . . . ?
Au1B C1B C6B C7B -2.1(11) . . . . ?
C5B C6B C7B O1B 160.2(8) . . . . ?
C1B C6B C7B O1B -12.7(12) . . . . ?
C5B C6B C7B C8B -19.5(11) . . . . ?
C1B C6B C7B C8B 167.6(7) . . . . ?
C12B N1B C8B C9B -0.2(12) . . . . ?
C12B N1B C8B C7B -175.0(7) . . . . ?
O1B C7B C8B N1B 135.0(8) . . . . ?
C6B C7B C8B N1B -45.3(10) . . . . ?
O1B C7B C8B C9B -40.2(11) . . . . ?
C6B C7B C8B C9B 139.5(8) . . . . ?
N1B C8B C9B C10B 0.6(13) . . . . ?
C7B C8B C9B C10B 175.4(7) . . . . ?
C8B C9B C10B C11B -1.4(12) . . . . ?
C9B C10B C11B C12B 1.9(13) . . . . ?
C8B N1B C12B C11B 0.7(13) . . . . ?
C10B C11B C12B N1B -1.6(14) . . . . ?
C19B P1B C13B C18B -120.5(8) . . . . ?
C25B P1B C13B C18B 120.4(8) . . . . ?
Au1B P1B C13B C18B -2.1(8) . . . . ?
C19B P1B C13B C14B 59.6(8) . . . . ?
C25B P1B C13B C14B -59.6(8) . . . . ?
Au1B P1B C13B C14B 177.9(6) . . . . ?
C18B C13B C14B C15B 1.0(14) . . . . ?
P1B C13B C14B C15B -179.1(7) . . . . ?
C13B C14B C15B C16B 0.3(15) . . . . ?
C14B C15B C16B C17B 0.4(16) . . . . ?
C15B C16B C17B C18B -2.2(15) . . . . ?
C14B C13B C18B C17B -2.8(14) . . . . ?
P1B C13B C18B C17B 177.3(7) . . . . ?
C14B C13B C18B P2B 174.3(7) . . . . ?
P1B C13B C18B P2B -5.7(10) . . . . ?
C16B C17B C18B C13B 3.3(14) . . . . ?
C16B C17B C18B P2B -173.6(7) . . . . ?
C31B P2B C18B C13B -106.9(8) . . . . ?
C37B P2B C18B C13B 136.1(7) . . . . ?
Au1B P2B C18B C13B 10.4(8) . . . . ?
C31B P2B C18B C17B 70.1(8) . . . . ?
C37B P2B C18B C17B -46.9(9) . . . . ?
Au1B P2B C18B C17B -172.6(7) . . . . ?
C25B P1B C19B C24B -45.8(8) . . . . ?
C13B P1B C19B C24B -163.0(7) . . . . ?
Au1B P1B C19B C24B 80.5(7) . . . . ?
C25B P1B C19B C20B 145.6(7) . . . . ?
C13B P1B C19B C20B 28.5(8) . . . . ?
Au1B P1B C19B C20B -88.1(7) . . . . ?
C24B C19B C20B C21B 0.4(13) . . . . ?
P1B C19B C20B C21B 169.0(7) . . . . ?
C19B C20B C21B C22B -1.4(14) . . . . ?
C20B C21B C22B C23B 1.7(14) . . . . ?
C21B C22B C23B C24B -0.9(13) . . . . ?
C22B C23B C24B C19B 0.0(13) . . . . ?
C20B C19B C24B C23B 0.3(12) . . . . ?
P1B C19B C24B C23B -168.2(6) . . . . ?
C19B P1B C25B C26B -31.8(9) . . . . ?
C13B P1B C25B C26B 85.6(8) . . . . ?
Au1B P1B C25B C26B -156.0(7) . . . . ?
C19B P1B C25B C30B 153.8(7) . . . . ?
C13B P1B C25B C30B -88.8(8) . . . . ?
Au1B P1B C25B C30B 29.6(8) . . . . ?
C30B C25B C26B C27B 0.6(14) . . . . ?
P1B C25B C26B C27B -173.7(7) . . . . ?
C25B C26B C27B C28B -1.1(15) . . . . ?
C26B C27B C28B C29B 0.8(17) . . . . ?
C27B C28B C29B C30B 0.0(17) . . . . ?
C26B C25B C30B C29B 0.2(14) . . . . ?
P1B C25B C30B C29B 174.6(7) . . . . ?
C28B C29B C30B C25B -0.5(15) . . . . ?
C37B P2B C31B C32B 149.9(8) . . . . ?
C18B P2B C31B C32B 31.8(9) . . . . ?
Au1B P2B C31B C32B -83.0(8) . . . . ?
C37B P2B C31B C36B -35.1(8) . . . . ?
C18B P2B C31B C36B -153.2(7) . . . . ?
Au1B P2B C31B C36B 92.0(7) . . . . ?
C36B C31B C32B C33B -0.4(15) . . . . ?
P2B C31B C32B C33B 174.7(8) . . . . ?
C31B C32B C33B C34B 2.6(17) . . . . ?
C32B C33B C34B C35B -3.0(18) . . . . ?
C33B C34B C35B C36B 1.1(17) . . . . ?
C34B C35B C36B C31B 1.1(15) . . . . ?
C32B C31B C36B C35B -1.5(14) . . . . ?
P2B C31B C36B C35B -176.4(7) . . . . ?
C31B P2B C37B C38B -36.7(8) . . . . ?
C18B P2B C37B C38B 79.1(8) . . . . ?
Au1B P2B C37B C38B -160.6(6) . . . . ?
C31B P2B C37B C42B 144.9(7) . . . . ?
C18B P2B C37B C42B -99.3(8) . . . . ?
Au1B P2B C37B C42B 21.1(8) . . . . ?
C42B C37B C38B C39B -0.2(14) . . . . ?
P2B C37B C38B C39B -178.5(7) . . . . ?
C37B C38B C39B C40B -1.8(14) . . . . ?
C38B C39B C40B C41B 2.2(14) . . . . ?
C39B C40B C41B C42B -0.7(14) . . . . ?
C38B C37B C42B C41B 1.8(14) . . . . ?
P2B C37B C42B C41B -179.9(7) . . . . ?
C40B C41B C42B C37B -1.3(14) . . . . ?

_refine_diff_density_max         1.939
_refine_diff_density_min         -2.846
_refine_diff_density_rms         0.241




####################################################################### 
# 
# 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_m20145sq
_database_code_depnum_ccdc_archive 'CCDC 2034162'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 Au Cl N2 P2, Cl'
_chemical_formula_sum            'C41 H33 Au Cl2 N2 P2'
_chemical_formula_weight         883.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.4667(2)
_cell_length_b                   16.4519(4)
_cell_length_c                   23.6049(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.182(1)
_cell_angle_gamma                90
_cell_volume                     4041.06(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9664
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.50

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.881
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            68155
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             9298
_reflns_number_gt                8608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
Structure factors included contributions from the .fab file. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
;Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.7453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9298
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.56091(2) 0.56494(2) 0.78914(2) 0.01264(3) Uani 1 1 d . . . . .
C1 C 0.60959(19) 0.58922(12) 0.87532(8) 0.0161(4) Uani 1 1 d . . . . .
N1 N 0.82792(16) 0.6293(1) 0.86440(7) 0.0180(4) Uani 1 1 d . . . . .
H1N H 0.805007 0.619093 0.828130 0.022 Uiso 1 1 calc R U . . .
P1 P 0.64398(5) 0.43700(3) 0.79978(2) 0.01416(10) Uani 1 1 d . . . . .
Cl1 Cl 0.46430(5) 0.69293(3) 0.77786(2) 0.02051(10) Uani 1 1 d . . . . .
Cl2 Cl 0.79076(5) 0.59582(3) 0.72638(2) 0.02137(10) Uani 1 1 d . . . . .
C2 C 0.5114(2) 0.57797(13) 0.90959(9) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.430048 0.559258 0.892877 0.029 Uiso 1 1 calc R U . . .
N2 N 1.00280(19) 0.67055(13) 0.92955(8) 0.0328(5) Uani 1 1 d . . . . .
P2 P 0.48983(5) 0.52179(3) 0.69568(2) 0.01381(10) Uani 1 1 d . . . . .
C3 C 0.5291(2) 0.59345(16) 0.96783(10) 0.0320(5) Uani 1 1 d . . . . .
H3 H 0.460740 0.585983 0.990714 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6474(2) 0.61970(16) 0.9916(1) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.660837 0.629701 1.031437 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9541(2) 0.65454(12) 0.87642(9) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.73039(19) 0.61712(12) 0.89958(8) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.7473(2) 0.63190(14) 0.95868(9) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.828139 0.650409 0.976101 0.031 Uiso 1 1 calc R U . . .
C9 C 1.1541(2) 0.68322(15) 0.84010(12) 0.0354(6) Uani 1 1 d . . . . .
H9 H 1.205371 0.687446 0.809369 0.042 Uiso 1 1 calc R U . . .
C8 C 1.0271(2) 0.66230(15) 0.83007(10) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.988737 0.653144 0.792272 0.035 Uiso 1 1 calc R U . . .
C10 C 1.2073(2) 0.69815(17) 0.89538(12) 0.0403(6) Uani 1 1 d . . . . .
H10 H 1.295577 0.711649 0.903713 0.048 Uiso 1 1 calc R U . . .
C12 C 0.66684(18) 0.40162(12) 0.72861(8) 0.0142(4) Uani 1 1 d . . . . .
C11 C 1.1279(3) 0.69272(19) 0.93741(12) 0.0459(7) Uani 1 1 d . . . . .
H11 H 1.163161 0.705496 0.975126 0.055 Uiso 1 1 calc R U . . .
C13 C 0.74891(19) 0.33699(12) 0.72027(8) 0.0167(4) Uani 1 1 d . . . . .
H13 H 0.797191 0.312080 0.751989 0.020 Uiso 1 1 calc R U . . .
C14 C 0.75988(19) 0.30920(12) 0.66564(8) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.817415 0.266111 0.659741 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6869(2) 0.34428(13) 0.61959(9) 0.0223(4) Uani 1 1 d . . . . .
H15 H 0.693696 0.324374 0.582250 0.027 Uiso 1 1 calc R U . . .
C17 C 0.59422(19) 0.43794(11) 0.68188(8) 0.0151(4) Uani 1 1 d . . . . .
C16 C 0.6041(2) 0.40801(13) 0.62735(8) 0.0199(4) Uani 1 1 d . . . . .
H16 H 0.554098 0.431316 0.595472 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7940(2) 0.43156(12) 0.84454(8) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.7935(2) 0.42401(13) 0.90349(9) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.715495 0.414014 0.919485 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9093(3) 0.43138(13) 0.9386(1) 0.0318(6) Uani 1 1 d . . . . .
H20 H 0.910108 0.426044 0.978709 0.038 Uiso 1 1 calc R U . . .
C21 C 1.0223(3) 0.44634(14) 0.91540(11) 0.0334(6) Uani 1 1 d . . . . .
H21 H 1.100337 0.451727 0.939700 0.040 Uiso 1 1 calc R U . . .
C22 C 1.0232(2) 0.45361(13) 0.85692(10) 0.0275(5) Uani 1 1 d . . . . .
H22 H 1.101659 0.463106 0.841154 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9088(2) 0.44693(12) 0.82153(9) 0.0208(4) Uani 1 1 d . . . . .
H23 H 0.908829 0.452845 0.781495 0.025 Uiso 1 1 calc R U . . .
C30 C 0.32947(19) 0.48051(12) 0.69449(8) 0.0166(4) Uani 1 1 d . . . . .
C29 C 0.4059(2) 0.38570(13) 0.83057(9) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.377952 0.440249 0.824479 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3198(2) 0.32670(14) 0.84437(10) 0.0292(5) Uani 1 1 d . . . . .
H28 H 0.232847 0.340894 0.847556 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3599(3) 0.24755(15) 0.85349(11) 0.0351(6) Uani 1 1 d . . . . .
H27 H 0.300858 0.207437 0.863293 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4863(3) 0.22633(15) 0.84839(12) 0.0419(7) Uani 1 1 d . . . . .
H26 H 0.513415 0.171614 0.854428 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5733(2) 0.28458(14) 0.83452(11) 0.0324(5) Uani 1 1 d . . . . .
H25 H 0.659887 0.269914 0.831061 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5331(2) 0.36513(12) 0.82562(8) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.2993(2) 0.40036(14) 0.68083(10) 0.0272(5) Uani 1 1 d . . . . .
H31 H 0.364135 0.363985 0.671318 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1738(2) 0.37361(16) 0.68115(11) 0.0374(6) Uani 1 1 d . . . . .
H32 H 0.152795 0.318717 0.671763 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0795(2) 0.42583(16) 0.69491(11) 0.0384(6) Uani 1 1 d . . . . .
H33 H -0.006280 0.406908 0.694881 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1088(2) 0.50588(15) 0.70883(10) 0.0309(5) Uani 1 1 d . . . . .
H34 H 0.043399 0.541932 0.718212 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2337(2) 0.53311(14) 0.70902(9) 0.0235(5) Uani 1 1 d . . . . .
H35 H 0.254412 0.587823 0.719075 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3942(2) 0.57508(15) 0.58886(10) 0.0304(5) Uani 1 1 d . . . . .
H37 H 0.346461 0.525843 0.586928 0.036 Uiso 1 1 calc R U . . .
C36 C 0.47669(19) 0.59321(12) 0.63713(9) 0.0188(4) Uani 1 1 d . . . . .
C38 C 0.3813(3) 0.62905(18) 0.54327(11) 0.0407(7) Uani 1 1 d . . . . .
H38 H 0.326728 0.616024 0.509704 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4477(3) 0.70132(17) 0.54686(11) 0.0425(7) Uani 1 1 d . . . . .
H39 H 0.439951 0.737845 0.515503 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5259(3) 0.72102(15) 0.59612(11) 0.0373(6) Uani 1 1 d . . . . .
H40 H 0.569212 0.771847 0.598918 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5411(2) 0.66686(14) 0.64126(10) 0.0275(5) Uani 1 1 d . . . . .
H41 H 0.595459 0.680137 0.674850 0.033 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 C1 2.0819(19) . ?
Au1 P1 2.2808(5) . ?
Au1 Cl1 2.3387(5) . ?
Au1 P2 2.3602(5) . ?
C1 C2 1.387(3) . ?
C1 C6 1.408(3) . ?
N1 C7 1.384(3) . ?
N1 C6 1.398(3) . ?
N1 H1N 0.8800 . ?
P1 C18 1.798(2) . ?
P1 C24 1.808(2) . ?
P1 C12 1.8180(19) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
N2 C7 1.328(3) . ?
N2 C11 1.352(3) . ?
P2 C36 1.808(2) . ?
P2 C30 1.808(2) . ?
P2 C17 1.811(2) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C7 C8 1.406(3) . ?
C6 C5 1.408(3) . ?
C5 H5 0.9500 . ?
C9 C8 1.369(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.364(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C17 1.404(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C17 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C18 C23 1.394(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.398(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C30 C31 1.386(3) . ?
C30 C35 1.395(3) . ?
C29 C28 1.387(3) . ?
C29 C24 1.390(3) . ?
C29 H29 0.9500 . ?
C28 C27 1.378(3) . ?
C28 H28 0.9500 . ?
C27 C26 1.386(4) . ?
C27 H27 0.9500 . ?
C26 C25 1.385(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.399(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 C36 1.386(3) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C36 C41 1.385(3) . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 H41 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
C1 Au1 P1 91.10(6) . . ?
C1 Au1 Cl1 89.76(6) . . ?
P1 Au1 Cl1 176.814(18) . . ?
C1 Au1 P2 172.04(6) . . ?
P1 Au1 P2 84.459(17) . . ?
Cl1 Au1 P2 94.331(17) . . ?
C2 C1 C6 119.72(18) . . ?
C2 C1 Au1 115.17(15) . . ?
C6 C1 Au1 125.09(14) . . ?
C7 N1 C6 131.50(17) . . ?
C7 N1 H1N 114.3 . . ?
C6 N1 H1N 114.3 . . ?
C18 P1 C24 108.72(10) . . ?
C18 P1 C12 109.48(9) . . ?
C24 P1 C12 104.80(9) . . ?
C18 P1 Au1 114.15(7) . . ?
C24 P1 Au1 112.93(7) . . ?
C12 P1 Au1 106.28(6) . . ?
C1 C2 C3 121.6(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C7 N2 C11 116.8(2) . . ?
C36 P2 C30 103.78(9) . . ?
C36 P2 C17 110.81(9) . . ?
C30 P2 C17 106.75(9) . . ?
C36 P2 Au1 120.62(7) . . ?
C30 P2 Au1 109.03(6) . . ?
C17 P2 Au1 105.17(6) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N2 C7 N1 120.93(19) . . ?
N2 C7 C8 122.1(2) . . ?
N1 C7 C8 117.00(19) . . ?
N1 C6 C1 119.10(17) . . ?
N1 C6 C5 122.80(19) . . ?
C1 C6 C5 118.10(19) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C11 C10 C9 117.3(2) . . ?
C11 C10 H10 121.3 . . ?
C9 C10 H10 121.3 . . ?
C13 C12 C17 120.22(17) . . ?
C13 C12 P1 121.27(14) . . ?
C17 C12 P1 118.41(14) . . ?
N2 C11 C10 125.1(2) . . ?
N2 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C14 C13 C12 119.84(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.94(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.76(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C17 C12 119.20(18) . . ?
C16 C17 P2 122.82(15) . . ?
C12 C17 P2 117.97(14) . . ?
C15 C16 C17 120.00(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C23 C18 C19 120.0(2) . . ?
C23 C18 P1 119.81(15) . . ?
C19 C18 P1 119.51(17) . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C31 C30 C35 119.70(19) . . ?
C31 C30 P2 123.31(16) . . ?
C35 C30 P2 116.98(15) . . ?
C28 C29 C24 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C29 C24 C25 119.5(2) . . ?
C29 C24 P1 121.62(16) . . ?
C25 C24 P1 118.44(16) . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C41 C36 C37 120.1(2) . . ?
C41 C36 P2 121.22(16) . . ?
C37 C36 P2 118.55(16) . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C36 C41 C40 119.6(2) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(3) . . . . ?
Au1 C1 C2 C3 -178.67(18) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C11 N2 C7 N1 178.3(2) . . . . ?
C11 N2 C7 C8 -1.8(3) . . . . ?
C6 N1 C7 N2 1.4(3) . . . . ?
C6 N1 C7 C8 -178.6(2) . . . . ?
C7 N1 C6 C1 -178.8(2) . . . . ?
C7 N1 C6 C5 1.4(3) . . . . ?
C2 C1 C6 N1 -179.09(19) . . . . ?
Au1 C1 C6 N1 -0.7(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
Au1 C1 C6 C5 179.03(15) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
N1 C6 C5 C4 179.3(2) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
N2 C7 C8 C9 3.2(4) . . . . ?
N1 C7 C8 C9 -176.8(2) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C18 P1 C12 C13 37.35(19) . . . . ?
C24 P1 C12 C13 -79.12(18) . . . . ?
Au1 P1 C12 C13 161.08(15) . . . . ?
C18 P1 C12 C17 -146.18(15) . . . . ?
C24 P1 C12 C17 97.36(16) . . . . ?
Au1 P1 C12 C17 -22.44(17) . . . . ?
C7 N2 C11 C10 -1.4(4) . . . . ?
C9 C10 C11 N2 3.0(5) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
P1 C12 C13 C14 177.16(15) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
P1 C12 C17 C16 -175.77(15) . . . . ?
C13 C12 C17 P2 -179.84(15) . . . . ?
P1 C12 C17 P2 3.6(2) . . . . ?
C36 P2 C17 C16 -32.5(2) . . . . ?
C30 P2 C17 C16 79.84(18) . . . . ?
Au1 P2 C17 C16 -164.41(16) . . . . ?
C36 P2 C17 C12 148.09(15) . . . . ?
C30 P2 C17 C12 -99.55(16) . . . . ?
Au1 P2 C17 C12 16.20(16) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C12 C17 C16 C15 -1.3(3) . . . . ?
P2 C17 C16 C15 179.27(17) . . . . ?
C24 P1 C18 C23 148.67(16) . . . . ?
C12 P1 C18 C23 34.72(19) . . . . ?
Au1 P1 C18 C23 -84.26(17) . . . . ?
C24 P1 C18 C19 -40.84(19) . . . . ?
C12 P1 C18 C19 -154.80(16) . . . . ?
Au1 P1 C18 C19 86.22(17) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
P1 C18 C19 C20 -171.01(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
P1 C18 C23 C22 171.38(16) . . . . ?
C36 P2 C30 C31 112.69(19) . . . . ?
C17 P2 C30 C31 -4.4(2) . . . . ?
Au1 P2 C30 C31 -117.56(17) . . . . ?
C36 P2 C30 C35 -68.24(17) . . . . ?
C17 P2 C30 C35 174.64(16) . . . . ?
Au1 P2 C30 C35 61.51(17) . . . . ?
C24 C29 C28 C27 0.3(3) . . . . ?
C29 C28 C27 C26 -0.6(4) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C27 C26 C25 C24 0.0(4) . . . . ?
C28 C29 C24 C25 0.2(3) . . . . ?
C28 C29 C24 P1 172.75(17) . . . . ?
C26 C25 C24 C29 -0.3(4) . . . . ?
C26 C25 C24 P1 -173.1(2) . . . . ?
C18 P1 C24 C29 135.77(17) . . . . ?
C12 P1 C24 C29 -107.24(18) . . . . ?
Au1 P1 C24 C29 8.0(2) . . . . ?
C18 P1 C24 C25 -51.6(2) . . . . ?
C12 P1 C24 C25 65.4(2) . . . . ?
Au1 P1 C24 C25 -179.33(16) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
P2 C30 C31 C32 179.77(19) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C30 0.9(4) . . . . ?
C31 C30 C35 C34 -1.1(3) . . . . ?
P2 C30 C35 C34 179.75(18) . . . . ?
C38 C37 C36 C41 3.4(4) . . . . ?
C38 C37 C36 P2 179.6(2) . . . . ?
C30 P2 C36 C41 141.56(18) . . . . ?
C17 P2 C36 C41 -104.20(19) . . . . ?
Au1 P2 C36 C41 19.2(2) . . . . ?
C30 P2 C36 C37 -34.6(2) . . . . ?
C17 P2 C36 C37 79.7(2) . . . . ?
Au1 P2 C36 C37 -156.92(16) . . . . ?
C36 C37 C38 C39 -1.9(4) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C38 C39 C40 C41 2.2(4) . . . . ?
C37 C36 C41 C40 -2.1(3) . . . . ?
P2 C36 C41 C40 -178.20(19) . . . . ?
C39 C40 C41 C36 -0.7(4) . . . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.073




####################################################################### 
# 
# 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_m19340s
_database_code_depnum_ccdc_archive 'CCDC 2034161'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_m19340s             
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Probably related to combination of factors, including 
inversion twinning and use of squeeze.  Inclusion of these two 
reflections causes no problems for the quality of the model or 
the stability of the refinement.  Removal of these ill-fitting 
data would amount to cherry picking. In such cases, we opt for 
transparency by leaving the reflections in the dataset.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Au Cl N P2, 2(C H4 O), Cl'
_chemical_formula_sum            'C44 H42 Au Cl2 N O2 P2'
_chemical_formula_weight         946.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.5131(3)
_cell_length_b                   16.8347(4)
_cell_length_c                   18.5104(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4210.91(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.48

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.732
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            91379
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             9649
_reflns_number_gt                9177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
Structure factors included contributions from the .fab file. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences.  Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+3.9635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.460(5)
_chemical_absolute_configuration .
# This crystal was twinned by inversion, so "absolute configuration" has 
# no relevance in this case. 
_refine_ls_number_reflns         9649
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.32276(2) 0.56439(2) 0.62194(2) 0.01783(5) Uani 1 1 d . . . . .
P1 P 0.23522(9) 0.63445(7) 0.53344(6) 0.0165(2) Uani 1 1 d . . . . .
P2 P 0.23763(9) 0.64982(7) 0.69998(6) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.3906(4) 0.4960(3) 0.7026(2) 0.0289(10) Uani 1 1 d . . . . .
C1 C 0.3881(4) 0.4822(3) 0.5512(3) 0.0187(10) Uani 1 1 d . . . . .
C2 C 0.4432(4) 0.5051(3) 0.4934(3) 0.0268(11) Uani 1 1 d . . . . .
H2 H 0.453697 0.560009 0.484368 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4841(4) 0.4488(3) 0.4477(3) 0.0281(11) Uani 1 1 d . . . . .
H3 H 0.521899 0.464935 0.406980 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4692(4) 0.3684(3) 0.4619(3) 0.0301(11) Uani 1 1 d . . . . .
H4 H 0.495683 0.329203 0.430467 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4163(4) 0.3465(3) 0.5216(3) 0.0272(11) Uani 1 1 d . . . . .
H5 H 0.407560 0.291716 0.532038 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3751(4) 0.4028(3) 0.5671(3) 0.0232(10) Uani 1 1 d . . . . .
C7 C 0.3242(4) 0.3810(3) 0.6367(2) 0.0291(10) Uani 1 1 d . . . . .
H7A H 0.321884 0.322475 0.641866 0.035 Uiso 1 1 calc R U . . .
H7AB H 0.255449 0.401256 0.636427 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3805(4) 0.4168(3) 0.6992(3) 0.0260(11) Uani 1 1 d . . . . .
C9 C 0.4278(5) 0.3691(4) 0.7506(3) 0.0341(13) Uani 1 1 d . . . . .
H9 H 0.420184 0.313062 0.748697 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4847(5) 0.4025(4) 0.8034(3) 0.0404(15) Uani 1 1 d . . . . .
H10 H 0.515400 0.369556 0.838513 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4979(4) 0.4835(4) 0.8061(3) 0.0380(14) Uani 1 1 d . . . . .
H11 H 0.539622 0.506999 0.841452 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4483(4) 0.5302(4) 0.7554(3) 0.0311(13) Uani 1 1 d . . . . .
H12 H 0.454470 0.586418 0.757303 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2160(3) 0.7320(3) 0.5722(2) 0.0201(9) Uani 1 1 d . . . . .
C14 C 0.1944(3) 0.7983(3) 0.5297(2) 0.0205(9) Uani 1 1 d . . . . .
H14 H 0.190645 0.793149 0.478710 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1786(4) 0.8715(3) 0.5617(3) 0.0278(10) Uani 1 1 d . . . . .
H15 H 0.163962 0.916511 0.532568 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1840(4) 0.8792(3) 0.6363(3) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.174783 0.929809 0.657983 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2027(3) 0.8134(3) 0.6794(3) 0.0263(11) Uani 1 1 d . . . . .
H17 H 0.204001 0.818607 0.730496 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2195(3) 0.7402(3) 0.6475(2) 0.0192(9) Uani 1 1 d . . . . .
C19 C 0.1145(4) 0.5926(3) 0.5169(2) 0.0199(10) Uani 1 1 d . . . . .
C20 C 0.0988(4) 0.5114(3) 0.5254(3) 0.0268(11) Uani 1 1 d . . . . .
H20 H 0.152109 0.477766 0.539015 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0054(4) 0.4795(3) 0.5141(3) 0.0327(13) Uani 1 1 d . . . . .
H21 H -0.005415 0.424203 0.520763 0.039 Uiso 1 1 calc R U . . .
C22 C -0.0713(4) 0.5278(3) 0.4933(3) 0.0335(13) Uani 1 1 d . . . . .
H22 H -0.135174 0.505682 0.485859 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0564(4) 0.6088(3) 0.4830(3) 0.0341(13) Uani 1 1 d . . . . .
H23 H -0.109447 0.641852 0.467906 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0367(4) 0.6408(3) 0.4950(3) 0.0268(11) Uani 1 1 d . . . . .
H24 H 0.047302 0.696083 0.488201 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2950(3) 0.6465(3) 0.4475(2) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.2671(3) 0.5982(3) 0.3894(2) 0.0249(10) Uani 1 1 d . . . . .
H26 H 0.213008 0.562492 0.393995 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3194(5) 0.6031(3) 0.3250(2) 0.0333(11) Uani 1 1 d . . . . .
H27 H 0.301507 0.569845 0.285636 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3971(4) 0.6557(3) 0.3177(3) 0.0325(12) Uani 1 1 d . . . . .
H28 H 0.432041 0.658866 0.273238 0.039 Uiso 1 1 calc R U . . .
C29 C 0.4244(3) 0.7041(3) 0.3752(3) 0.0285(10) Uani 1 1 d . . . . .
H29 H 0.477297 0.740770 0.369780 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3743(3) 0.6989(3) 0.4404(2) 0.0213(9) Uani 1 1 d . . . . .
H30 H 0.393982 0.730981 0.480081 0.026 Uiso 1 1 calc R U . . .
C31 C 0.2942(3) 0.6746(3) 0.7852(2) 0.0204(10) Uani 1 1 d . . . . .
C32 C 0.2646(4) 0.6336(3) 0.8470(2) 0.0266(11) Uani 1 1 d . . . . .
H32 H 0.212408 0.595952 0.844441 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3117(4) 0.6482(3) 0.9117(3) 0.0327(12) Uani 1 1 d . . . . .
H33 H 0.291669 0.620302 0.953885 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3878(4) 0.7029(4) 0.9159(3) 0.0340(12) Uani 1 1 d . . . . .
H34 H 0.419910 0.712611 0.960733 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4167(4) 0.7434(3) 0.8546(3) 0.0319(12) Uani 1 1 d . . . . .
H35 H 0.468586 0.781354 0.857488 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3712(4) 0.7294(3) 0.7891(3) 0.0268(11) Uani 1 1 d . . . . .
H36 H 0.392147 0.756951 0.746999 0.032 Uiso 1 1 calc R U . . .
C37 C 0.1152(4) 0.6143(3) 0.7208(3) 0.0214(10) Uani 1 1 d . . . . .
C38 C 0.0834(4) 0.5394(3) 0.6997(3) 0.0247(11) Uani 1 1 d . . . . .
H38 H 0.127952 0.504168 0.676252 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0141(4) 0.5158(3) 0.7129(3) 0.0316(12) Uani 1 1 d . . . . .
H39 H -0.036453 0.465166 0.697247 0.038 Uiso 1 1 calc R U . . .
C40 C -0.0778(3) 0.5662(4) 0.7485(2) 0.0271(10) Uani 1 1 d . . . . .
H40 H -0.144196 0.550429 0.757427 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0448(4) 0.6403(3) 0.7715(3) 0.0253(10) Uani 1 1 d . . . . .
H41 H -0.088754 0.674433 0.796783 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0500(4) 0.6646(3) 0.7582(3) 0.0228(11) Uani 1 1 d . . . . .
H42 H 0.071705 0.715268 0.774198 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47463(8) 0.68408(7) 0.61474(7) 0.0313(3) Uani 1 1 d . . . . .
Cl2 Cl -0.08324(12) 0.81593(8) 0.88266(8) 0.0513(4) Uani 1 1 d . . . . .
O1S O 0.6306(4) 0.6725(4) 0.7385(3) 0.0733(16) Uani 1 1 d . . . . .
H1S H 0.587077 0.657220 0.709208 0.110 Uiso 1 1 calc R U . . .
C1S C 0.7165(6) 0.6982(5) 0.6994(5) 0.075(3) Uani 1 1 d . . . . .
H1S1 H 0.699277 0.743856 0.669066 0.113 Uiso 1 1 calc R U . . .
H1S2 H 0.740458 0.654727 0.668856 0.113 Uiso 1 1 calc R U . . .
H1S3 H 0.768428 0.713565 0.733619 0.113 Uiso 1 1 calc R U . . .
O2S O 0.1251(6) 0.8445(4) 0.8435(3) 0.100(2) Uani 1 1 d . . . . .
H2S H 0.064467 0.837466 0.851151 0.150 Uiso 1 1 calc R U . . .
C2S C 0.1746(7) 0.8328(5) 0.9035(4) 0.073(2) Uani 1 1 d . . . . .
H2S1 H 0.226411 0.873239 0.908111 0.110 Uiso 1 1 calc R U . . .
H2S2 H 0.204998 0.779953 0.902435 0.110 Uiso 1 1 calc R U . . .
H2S3 H 0.129465 0.836444 0.944796 0.110 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 N1 2.096(4) . ?
Au1 C1 2.100(5) . ?
Au1 P1 2.3396(12) . ?
Au1 P2 2.3406(12) . ?
Au1 Cl1 2.8790(11) . ?
P1 C25 1.797(4) . ?
P1 C19 1.803(5) . ?
P1 C13 1.810(5) . ?
P2 C37 1.801(5) . ?
P2 C31 1.802(5) . ?
P2 C18 1.822(5) . ?
N1 C8 1.343(7) . ?
N1 C12 1.376(7) . ?
C1 C2 1.360(7) . ?
C1 C6 1.379(6) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(7) . ?
C7 C8 1.510(7) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.398(7) . ?
C9 C10 1.364(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 C18 1.402(6) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C19 C24 1.389(7) . ?
C19 C20 1.393(7) . ?
C20 C21 1.387(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(6) . ?
C25 C26 1.400(6) . ?
C26 C27 1.387(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(7) . ?
C31 C32 1.394(6) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.388(7) . ?
C37 C42 1.404(7) . ?
C38 C39 1.398(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1S C1S 1.435(9) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.312(9) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 C1 84.17(17) . . ?
N1 Au1 P1 175.27(14) . . ?
C1 Au1 P1 96.22(14) . . ?
N1 Au1 P2 96.46(13) . . ?
C1 Au1 P2 175.16(15) . . ?
P1 Au1 P2 82.76(4) . . ?
N1 Au1 Cl1 96.05(14) . . ?
C1 Au1 Cl1 97.65(14) . . ?
P1 Au1 Cl1 88.58(4) . . ?
P2 Au1 Cl1 87.07(4) . . ?
C25 P1 C19 107.5(2) . . ?
C25 P1 C13 108.2(2) . . ?
C19 P1 C13 107.0(2) . . ?
C25 P1 Au1 116.75(15) . . ?
C19 P1 Au1 112.29(16) . . ?
C13 P1 Au1 104.62(15) . . ?
C37 P2 C31 106.2(2) . . ?
C37 P2 C18 105.5(2) . . ?
C31 P2 C18 109.3(2) . . ?
C37 P2 Au1 112.29(17) . . ?
C31 P2 Au1 118.30(16) . . ?
C18 P2 Au1 104.50(15) . . ?
C8 N1 C12 120.4(5) . . ?
C8 N1 Au1 117.9(4) . . ?
C12 N1 Au1 121.6(4) . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 Au1 122.2(4) . . ?
C6 C1 Au1 116.9(4) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 C7 118.5(4) . . ?
C5 C6 C7 122.5(4) . . ?
C6 C7 C8 109.1(4) . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7AB 109.9 . . ?
C8 C7 H7AB 109.9 . . ?
H7A C7 H7AB 108.3 . . ?
N1 C8 C9 119.5(5) . . ?
N1 C8 C7 118.9(4) . . ?
C9 C8 C7 121.4(5) . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N1 C12 C11 120.9(6) . . ?
N1 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 P1 122.2(3) . . ?
C18 C13 P1 118.6(4) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 P2 122.6(3) . . ?
C13 C18 P2 116.9(3) . . ?
C24 C19 C20 119.4(5) . . ?
C24 C19 P1 120.4(4) . . ?
C20 C19 P1 120.2(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 P1 120.1(3) . . ?
C26 C25 P1 119.5(3) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 P2 121.1(4) . . ?
C32 C31 P2 118.8(4) . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 119.5(5) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C42 119.5(5) . . ?
C38 C37 P2 121.7(4) . . ?
C42 C37 P2 118.8(4) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.6(8) . . . . ?
Au1 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C2 C1 C6 C5 -2.3(8) . . . . ?
Au1 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 C7 172.5(5) . . . . ?
Au1 C1 C6 C7 -5.7(7) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C4 C5 C6 C7 -174.4(5) . . . . ?
C1 C6 C7 C8 -57.7(6) . . . . ?
C5 C6 C7 C8 116.9(5) . . . . ?
C12 N1 C8 C9 1.1(8) . . . . ?
Au1 N1 C8 C9 177.7(4) . . . . ?
C12 N1 C8 C7 -174.5(4) . . . . ?
Au1 N1 C8 C7 2.0(6) . . . . ?
C6 C7 C8 N1 60.5(6) . . . . ?
C6 C7 C8 C9 -115.1(5) . . . . ?
N1 C8 C9 C10 -0.7(8) . . . . ?
C7 C8 C9 C10 174.8(5) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 2.6(9) . . . . ?
C8 N1 C12 C11 0.4(8) . . . . ?
Au1 N1 C12 C11 -176.0(4) . . . . ?
C10 C11 C12 N1 -2.2(9) . . . . ?
C25 P1 C13 C14 34.6(4) . . . . ?
C19 P1 C13 C14 -80.9(4) . . . . ?
Au1 P1 C13 C14 159.8(3) . . . . ?
C25 P1 C13 C18 -147.8(4) . . . . ?
C19 P1 C13 C18 96.7(4) . . . . ?
Au1 P1 C13 C18 -22.6(4) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
P1 C13 C14 C15 178.8(4) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C15 C16 C17 C18 2.2(8) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C16 C17 C18 P2 -176.4(4) . . . . ?
C14 C13 C18 C17 -0.7(7) . . . . ?
P1 C13 C18 C17 -178.4(3) . . . . ?
C14 C13 C18 P2 175.0(3) . . . . ?
P1 C13 C18 P2 -2.7(5) . . . . ?
C37 P2 C18 C17 83.7(4) . . . . ?
C31 P2 C18 C17 -30.2(5) . . . . ?
Au1 P2 C18 C17 -157.8(4) . . . . ?
C37 P2 C18 C13 -91.9(4) . . . . ?
C31 P2 C18 C13 154.2(4) . . . . ?
Au1 P2 C18 C13 26.7(4) . . . . ?
C25 P1 C19 C24 -80.5(4) . . . . ?
C13 P1 C19 C24 35.6(5) . . . . ?
Au1 P1 C19 C24 149.8(4) . . . . ?
C25 P1 C19 C20 99.0(4) . . . . ?
C13 P1 C19 C20 -145.0(4) . . . . ?
Au1 P1 C19 C20 -30.7(5) . . . . ?
C24 C19 C20 C21 -1.8(8) . . . . ?
P1 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
C22 C23 C24 C19 0.2(9) . . . . ?
C20 C19 C24 C23 1.2(8) . . . . ?
P1 C19 C24 C23 -179.3(4) . . . . ?
C19 P1 C25 C30 160.1(4) . . . . ?
C13 P1 C25 C30 44.9(4) . . . . ?
Au1 P1 C25 C30 -72.7(4) . . . . ?
C19 P1 C25 C26 -25.4(4) . . . . ?
C13 P1 C25 C26 -140.6(4) . . . . ?
Au1 P1 C25 C26 101.8(4) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
P1 C25 C26 C27 -174.4(4) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C28 C29 C30 C25 -1.7(7) . . . . ?
C26 C25 C30 C29 1.2(7) . . . . ?
P1 C25 C30 C29 175.7(4) . . . . ?
C37 P2 C31 C36 -156.0(4) . . . . ?
C18 P2 C31 C36 -42.5(5) . . . . ?
Au1 P2 C31 C36 76.8(4) . . . . ?
C37 P2 C31 C32 28.7(5) . . . . ?
C18 P2 C31 C32 142.1(4) . . . . ?
Au1 P2 C31 C32 -98.6(4) . . . . ?
C36 C31 C32 C33 0.4(8) . . . . ?
P2 C31 C32 C33 175.8(4) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C32 C31 C36 C35 -0.8(7) . . . . ?
P2 C31 C36 C35 -176.1(4) . . . . ?
C31 P2 C37 C38 -122.7(4) . . . . ?
C18 P2 C37 C38 121.3(4) . . . . ?
Au1 P2 C37 C38 8.0(4) . . . . ?
C31 P2 C37 C42 58.5(4) . . . . ?
C18 P2 C37 C42 -57.5(4) . . . . ?
Au1 P2 C37 C42 -170.7(3) . . . . ?
C42 C37 C38 C39 2.8(7) . . . . ?
P2 C37 C38 C39 -176.0(4) . . . . ?
C37 C38 C39 C40 -1.7(8) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C40 C41 C42 C37 0.0(7) . . . . ?
C38 C37 C42 C41 -1.9(7) . . . . ?
P2 C37 C42 C41 176.8(4) . . . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.073




