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

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

data_cc-ll-165-p21c
_database_code_depnum_ccdc_archive 'CCDC 1921650'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;ICSN CNRS University Paris Saclay
France
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 Au2 Cl2 N2 P2'
_chemical_formula_sum            'C36 H28 Au2 Cl2 N2 P2'
_chemical_formula_weight         1015.38

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.6000(10)
_cell_length_b                   11.005(2)
_cell_length_c                   18.286(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.40(2)
_cell_angle_gamma                90
_cell_volume                     1683.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3377
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      26.373

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    8.987
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_measurement_device_type  
'Nonius Enraf FR590 κ-CCD aera-detector diffractometer'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_type            '95mm CCD camera on \k-goniostat'

_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14564
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         26.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3420
_reflns_number_gt                2113
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3415
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
N1 N 0.4505(8) 0.5428(6) 0.4940(3) 0.0534(17) Uani 1 1 d . . . . .
P1 P 0.1536(2) 0.85911(18) 0.30776(11) 0.0446(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4899(3) 1.1628(2) 0.40519(18) 0.0896(9) Uani 1 1 d . . . . .
C1 C 0.2510(8) 0.7122(6) 0.3250(4) 0.0421(17) Uani 1 1 d . . . . .
Au1 Au 0.31930(4) 1.01011(3) 0.35537(2) 0.05602(16) Uani 1 1 d . . . . .
C2 C 0.3122(9) 0.6771(7) 0.3999(4) 0.0509(19) Uani 1 1 d . . . . .
H2 H 0.298249 0.727185 0.438858 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3932(9) 0.5684(7) 0.4161(4) 0.0488(19) Uani 1 1 d . . . . .
C4 C 0.4128(10) 0.4914(7) 0.3574(5) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.464765 0.417141 0.367870 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3551(11) 0.5271(7) 0.2856(5) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.369183 0.476771 0.246787 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2756(9) 0.6362(7) 0.2679(4) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.238673 0.658783 0.217907 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0181(9) 0.8491(7) 0.3489(4) 0.0488(19) Uani 1 1 d . . . . .
C8 C -0.1163(10) 0.7472(8) 0.3393(5) 0.060(2) Uani 1 1 d . . . . .
H8 H -0.091179 0.679976 0.313429 0.072 Uiso 1 1 calc R U . . .
C9 C -0.2511(11) 0.7455(9) 0.3683(5) 0.072(3) Uani 1 1 d . . . . .
H9 H -0.317429 0.677750 0.360419 0.087 Uiso 1 1 calc R U . . .
C10 C -0.2888(11) 0.8417(10) 0.4083(5) 0.070(3) Uani 1 1 d . . . . .
H10 H -0.379832 0.839011 0.427454 0.084 Uiso 1 1 calc R U . . .
C11 C -0.1904(12) 0.9434(11) 0.4201(5) 0.076(3) Uani 1 1 d . . . . .
H11 H -0.213066 1.008559 0.448264 0.091 Uiso 1 1 calc R U . . .
C12 C -0.0572(10) 0.9459(8) 0.3889(5) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.007098 1.014812 0.395364 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0834(8) 0.8659(6) 0.2064(4) 0.0440(18) Uani 1 1 d . . . . .
C14 C -0.0632(9) 0.8210(8) 0.1671(5) 0.060(2) Uani 1 1 d . . . . .
H14 H -0.136791 0.794561 0.193751 0.072 Uiso 1 1 calc R U . . .
C15 C -0.1025(12) 0.8145(9) 0.0895(5) 0.077(3) Uani 1 1 d . . . . .
H15 H -0.200718 0.783707 0.063767 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0078(12) 0.8549(10) 0.0516(5) 0.084(3) Uani 1 1 d . . . . .
H16 H -0.016681 0.851012 -0.000650 0.101 Uiso 1 1 calc R U . . .
C17 C 0.1543(12) 0.9013(11) 0.0888(5) 0.088(3) Uani 1 1 d . . . . .
H17 H 0.227709 0.927823 0.062112 0.105 Uiso 1 1 calc R U . . .
C18 C 0.1899(10) 0.9074(9) 0.1674(5) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.286879 0.940052 0.193179 0.081 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
N1 N1 1.255(12) 3_666 ?
N1 C3 1.423(10) . ?
P1 C7 1.808(8) . ?
P1 C13 1.813(8) . ?
P1 C1 1.814(7) . ?
P1 Au1 2.230(2) . ?
Cl1 Au1 2.277(2) . ?
C1 C6 1.391(10) . ?
C1 C2 1.404(10) . ?
C2 C3 1.381(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(11) . ?
C4 C5 1.350(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.378(11) . ?
C7 C8 1.391(11) . ?
C8 C9 1.382(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.363(11) . ?
C13 C14 1.389(10) . ?
C14 C15 1.383(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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 N1 C3 112.8(8) 3_666 . ?
C7 P1 C13 108.5(3) . . ?
C7 P1 C1 105.2(4) . . ?
C13 P1 C1 104.2(3) . . ?
C7 P1 Au1 113.1(3) . . ?
C13 P1 Au1 113.5(2) . . ?
C1 P1 Au1 111.6(2) . . ?
C6 C1 C2 118.6(7) . . ?
C6 C1 P1 123.4(6) . . ?
C2 C1 P1 118.0(6) . . ?
P1 Au1 Cl1 179.29(9) . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 N1 115.2(7) . . ?
C4 C3 N1 124.7(7) . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.0(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 118.3(8) . . ?
C12 C7 P1 119.9(7) . . ?
C8 C7 P1 121.8(7) . . ?
C9 C8 C7 120.1(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 121.3(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 118.8(10) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 121.8(9) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 119.2(7) . . ?
C18 C13 P1 116.4(6) . . ?
C14 C13 P1 124.1(6) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 117.9(9) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 121.9(9) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 118.7(9) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 120.5(8) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C6 120.7(7) . . . . ?
C13 P1 C1 C6 6.7(7) . . . . ?
Au1 P1 C1 C6 -116.2(6) . . . . ?
C7 P1 C1 C2 -63.0(6) . . . . ?
C13 P1 C1 C2 -177.0(6) . . . . ?
Au1 P1 C1 C2 60.1(6) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
P1 C1 C2 C3 -177.3(6) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C1 C2 C3 N1 179.7(7) . . . . ?
N1 N1 C3 C2 -166.4(9) 3_666 . . . ?
N1 N1 C3 C4 14.2(14) 3_666 . . . ?
C2 C3 C4 C5 1.7(13) . . . . ?
N1 C3 C4 C5 -178.9(8) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C4 C5 C6 C1 -1.0(14) . . . . ?
C2 C1 C6 C5 1.8(12) . . . . ?
P1 C1 C6 C5 178.1(6) . . . . ?
C13 P1 C7 C12 -110.6(6) . . . . ?
C1 P1 C7 C12 138.4(6) . . . . ?
Au1 P1 C7 C12 16.3(7) . . . . ?
C13 P1 C7 C8 67.4(7) . . . . ?
C1 P1 C7 C8 -43.7(7) . . . . ?
Au1 P1 C7 C8 -165.8(6) . . . . ?
C12 C7 C8 C9 1.4(12) . . . . ?
P1 C7 C8 C9 -176.6(6) . . . . ?
C7 C8 C9 C10 -1.7(13) . . . . ?
C8 C9 C10 C11 0.1(14) . . . . ?
C9 C10 C11 C12 1.7(13) . . . . ?
C8 C7 C12 C11 0.5(12) . . . . ?
P1 C7 C12 C11 178.5(6) . . . . ?
C10 C11 C12 C7 -2.0(13) . . . . ?
C7 P1 C13 C18 162.2(7) . . . . ?
C1 P1 C13 C18 -86.1(7) . . . . ?
Au1 P1 C13 C18 35.5(7) . . . . ?
C7 P1 C13 C14 -24.4(8) . . . . ?
C1 P1 C13 C14 87.3(7) . . . . ?
Au1 P1 C13 C14 -151.1(6) . . . . ?
C18 C13 C14 C15 1.6(13) . . . . ?
P1 C13 C14 C15 -171.7(7) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?
C14 C15 C16 C17 -0.1(17) . . . . ?
C15 C16 C17 C18 -0.3(17) . . . . ?
C14 C13 C18 C17 -2.0(14) . . . . ?
P1 C13 C18 C17 171.7(8) . . . . ?
C16 C17 C18 C13 1.5(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Cl1 0.93 2.88 3.744(8) 155.5 1_545 yes

_refine_diff_density_max         1.596
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.150



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_cciii035
_database_code_depnum_ccdc_archive 'CCDC 1921651'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;ICSN CNRS University Paris Saclay
France
;
_audit_update_record             
;
2019-06-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 Au2 Cl2 N2 P2'
_chemical_formula_sum            'C36 H28 Au2 Cl2 N2 P2'
_chemical_formula_weight         1015.38

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.866(1)
_cell_length_b                   16.484(2)
_cell_length_c                   10.436(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.944(3)
_cell_angle_gamma                90
_cell_volume                     1690.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      25.350

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    8.947
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_measurement_device_type  
'Nonius Enraf FR590 κ-CCD aera-detector diffractometer'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_type            '95mm CCD camera on \k-goniostat'

_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19164
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3089
_reflns_number_gt                1964
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.6884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3089
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_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
N1 N 0.0593(4) 0.0126(3) 0.5018(4) 0.0591(13) Uani 1 1 d . . . . .
C1 C 0.1802(5) 0.1156(3) 0.1644(5) 0.0497(14) Uani 1 1 d . . . . .
P1 P 0.23927(15) 0.15274(10) 0.01342(13) 0.0523(4) Uani 1 1 d . . . . .
Cl1 Cl 0.56296(16) 0.34614(12) 0.04448(16) 0.0785(5) Uani 1 1 d . . . . .
Au1 Au 0.39923(2) 0.24830(2) 0.03320(2) 0.05510(11) Uani 1 1 d . . . . .
C2 C 0.0483(6) 0.0924(4) 0.1685(5) 0.0603(16) Uani 1 1 d . . . . .
H2 H -0.012317 0.099328 0.096076 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0028(6) 0.0589(4) 0.2780(5) 0.0566(15) Uani 1 1 d . . . . .
H3 H -0.087875 0.044087 0.280086 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0949(6) 0.0477(3) 0.3853(5) 0.0495(14) Uani 1 1 d . . . . .
C5 C 0.2279(6) 0.0726(4) 0.3811(5) 0.0625(17) Uani 1 1 d . . . . .
H5 H 0.289979 0.066299 0.452676 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2678(6) 0.1068(4) 0.2709(5) 0.0565(15) Uani 1 1 d . . . . .
H6 H 0.357156 0.124324 0.269025 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0837(6) 0.1848(4) -0.0774(5) 0.0518(14) Uani 1 1 d . . . . .
C8 C 0.0164(7) 0.2508(4) -0.0338(6) 0.0639(16) Uani 1 1 d . . . . .
H8 H 0.057380 0.281796 0.033293 0.077 Uiso 1 1 calc R U . . .
C9 C -0.1124(8) 0.2721(4) -0.0885(7) 0.081(2) Uani 1 1 d . . . . .
H9 H -0.157000 0.316813 -0.057673 0.097 Uiso 1 1 calc R U . . .
C10 C -0.1729(8) 0.2273(5) -0.1872(8) 0.083(2) Uani 1 1 d . . . . .
H10 H -0.259249 0.240924 -0.223792 0.099 Uiso 1 1 calc R U . . .
C11 C -0.1062(7) 0.1631(5) -0.2313(6) 0.079(2) Uani 1 1 d . . . . .
H11 H -0.147528 0.132337 -0.298504 0.095 Uiso 1 1 calc R U . . .
C12 C 0.0230(7) 0.1419(4) -0.1784(6) 0.0713(18) Uani 1 1 d . . . . .
H12 H 0.068259 0.098268 -0.211865 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2952(5) 0.0622(4) -0.0661(5) 0.0526(15) Uani 1 1 d . . . . .
C14 C 0.2797(6) -0.0141(4) -0.0163(6) 0.0588(15) Uani 1 1 d . . . . .
H14 H 0.241695 -0.020142 0.061646 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3205(6) -0.0826(4) -0.0815(6) 0.0682(18) Uani 1 1 d . . . . .
H15 H 0.310181 -0.134012 -0.046846 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3750(6) -0.0740(5) -0.1949(6) 0.0701(19) Uani 1 1 d . . . . .
H16 H 0.400140 -0.119865 -0.239115 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3939(6) 0.0016(5) -0.2459(6) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.431418 0.006679 -0.324284 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3565(6) 0.0709(4) -0.1799(5) 0.0670(18) Uani 1 1 d . . . . .
H18 H 0.372740 0.122282 -0.212040 0.080 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
N1 N1 1.239(9) 3_556 ?
N1 C4 1.417(7) . ?
C1 C6 1.355(7) . ?
C1 C2 1.361(7) . ?
C1 P1 1.832(5) . ?
P1 C7 1.812(6) . ?
P1 C13 1.816(6) . ?
P1 Au1 2.2267(16) . ?
Cl1 Au1 2.2785(17) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C5 C6 1.368(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.364(8) . ?
C7 C8 1.373(8) . ?
C8 C9 1.392(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(8) . ?
C13 C18 1.386(7) . ?
C14 C15 1.395(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

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 N1 C4 114.5(6) 3_556 . ?
C6 C1 C2 119.2(5) . . ?
C6 C1 P1 120.9(4) . . ?
C2 C1 P1 119.8(4) . . ?
C7 P1 C13 106.1(3) . . ?
C7 P1 C1 103.3(2) . . ?
C13 P1 C1 104.5(3) . . ?
C7 P1 Au1 113.8(2) . . ?
C13 P1 Au1 112.51(19) . . ?
C1 P1 Au1 115.59(18) . . ?
P1 Au1 Cl1 177.65(5) . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 N1 117.1(5) . . ?
C3 C4 N1 123.5(5) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 121.6(5) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C12 C7 C8 118.4(6) . . ?
C12 C7 P1 123.3(5) . . ?
C8 C7 P1 118.0(5) . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.2(7) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 120.2(7) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 P1 122.1(4) . . ?
C18 C13 P1 118.6(5) . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.9(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.4(6) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 P1 C7 -161.9(5) . . . . ?
C2 C1 P1 C7 21.6(6) . . . . ?
C6 C1 P1 C13 87.3(5) . . . . ?
C2 C1 P1 C13 -89.2(5) . . . . ?
C6 C1 P1 Au1 -36.9(6) . . . . ?
C2 C1 P1 Au1 146.6(5) . . . . ?
C6 C1 C2 C3 -1.1(10) . . . . ?
P1 C1 C2 C3 175.4(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C2 C3 C4 N1 -179.0(6) . . . . ?
N1 N1 C4 C5 -176.4(7) 3_556 . . . ?
N1 N1 C4 C3 4.6(10) 3_556 . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
N1 C4 C5 C6 179.9(5) . . . . ?
C2 C1 C6 C5 2.2(10) . . . . ?
P1 C1 C6 C5 -174.3(5) . . . . ?
C4 C5 C6 C1 -1.1(10) . . . . ?
C13 P1 C7 C12 4.3(6) . . . . ?
C1 P1 C7 C12 -105.3(5) . . . . ?
Au1 P1 C7 C12 128.6(5) . . . . ?
C13 P1 C7 C8 177.3(5) . . . . ?
C1 P1 C7 C8 67.6(5) . . . . ?
Au1 P1 C7 C8 -58.5(5) . . . . ?
C12 C7 C8 C9 1.9(9) . . . . ?
P1 C7 C8 C9 -171.3(5) . . . . ?
C7 C8 C9 C10 -0.3(11) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C8 C7 C12 C11 -2.7(9) . . . . ?
P1 C7 C12 C11 170.2(5) . . . . ?
C10 C11 C12 C7 1.9(11) . . . . ?
C7 P1 C13 C14 -104.3(5) . . . . ?
C1 P1 C13 C14 4.5(5) . . . . ?
Au1 P1 C13 C14 130.6(4) . . . . ?
C7 P1 C13 C18 76.4(5) . . . . ?
C1 P1 C13 C18 -174.8(5) . . . . ?
Au1 P1 C13 C18 -48.7(5) . . . . ?
C18 C13 C14 C15 -2.4(9) . . . . ?
P1 C13 C14 C15 178.3(4) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C17 1.5(10) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C14 C13 C18 C17 4.0(9) . . . . ?
P1 C13 C18 C17 -176.7(5) . . . . ?
C16 C17 C18 C13 -2.9(10) . . . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.095



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
