# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2525465'
loop_
_audit_author_name
_audit_author_address
'Yilin Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-01-24 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 Au Cl N2 P'
_chemical_formula_sum            'C18 H17 Au Cl N2 P'
_chemical_formula_weight         524.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.0461(8)
_cell_length_b                   19.0641(14)
_cell_length_c                   8.7989(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.353(2)
_cell_angle_gamma                90
_cell_volume                     1822.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.462
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    8.305
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1697 before and 0.0739 after correction.
 The Ratio of minimum to maximum transmission is 0.65.

Final HKLF 4 output contains 61458 reflections, Rint = 0.0776
 (25910 with I > 3sig(I), Rint = 0.0586)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8627
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.144
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3756
_reflns_number_total             4450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.981
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C3(H3), C5(H5), C16(H16), C4(H4), C15(H15), C10(H10),
 C8(H8), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.55136(2) 0.66391(2) 0.65315(2) 0.01920(6) Uani 1 1 d . . . . .
P1 P 0.71355(10) 0.61520(5) 0.57689(11) 0.0171(2) Uani 1 1 d . . . . .
Cl1 Cl 0.38767(9) 0.71077(6) 0.74389(13) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.7035(3) 0.51193(18) 0.7702(4) 0.0258(8) Uani 1 1 d . . . . .
N2 N 0.8149(3) 0.59931(18) 0.3201(4) 0.0217(7) Uani 1 1 d . . . . .
C13 C 0.7128(4) 0.6218(2) 0.3697(4) 0.0192(8) Uani 1 1 d . . . . .
C11 C 0.7050(4) 0.4462(2) 0.8235(5) 0.0292(10) Uani 1 1 d . . . . .
C1 C 0.8614(4) 0.6504(2) 0.6736(4) 0.0186(8) Uani 1 1 d . . . . .
C14 C 0.6109(4) 0.6484(2) 0.2737(5) 0.0222(9) Uani 1 1 d . . . . .
H14 H 0.540555 0.663348 0.313225 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8621(4) 0.7122(2) 0.7592(5) 0.0230(9) Uani 1 1 d . . . . .
H2 H 0.786949 0.735293 0.765763 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7228(4) 0.5224(2) 0.6257(4) 0.0189(8) Uani 1 1 d . . . . .
C3 C 0.9727(4) 0.7396(2) 0.8343(5) 0.0285(10) Uani 1 1 d . . . . .
H3 H 0.973403 0.781532 0.892878 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0812(4) 0.6445(2) 0.7374(5) 0.0274(10) Uani 1 1 d . . . . .
H5 H 1.156167 0.621456 0.730171 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7175(4) 0.6297(2) 0.0654(5) 0.0275(10) Uani 1 1 d . . . . .
H16 H 0.720772 0.631623 -0.041710 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0822(4) 0.7064(2) 0.8244(5) 0.0267(9) Uani 1 1 d . . . . .
H4 H 1.158035 0.725301 0.876306 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6146(4) 0.6527(2) 0.1169(5) 0.0262(10) Uani 1 1 d . . . . .
H15 H 0.546736 0.671237 0.046614 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8180(4) 0.6034(2) 0.1700(5) 0.0240(9) Uani 1 1 d . . . . .
C10 C 0.7250(4) 0.3891(2) 0.7340(6) 0.0333(11) Uani 1 1 d . . . . .
H10 H 0.726684 0.342959 0.774966 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7420(4) 0.4684(2) 0.5273(5) 0.0305(11) Uani 1 1 d . . . . .
H8 H 0.754423 0.477461 0.425004 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9703(4) 0.6174(2) 0.6623(5) 0.0243(9) Uani 1 1 d . . . . .
H6 H 0.969291 0.575793 0.602579 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6802(6) 0.4377(3) 0.9857(6) 0.0506(15) Uani 1 1 d . . . . .
H12A H 0.747811 0.458616 1.059095 0.076 Uiso 1 1 calc R U . . .
H12B H 0.673969 0.387656 1.008872 0.076 Uiso 1 1 calc R U . . .
H12C H 0.602895 0.461175 0.994456 0.076 Uiso 1 1 calc R U . . .
C18 C 0.9324(4) 0.5795(3) 0.1165(5) 0.0354(11) Uani 1 1 d . . . . .
H18A H 0.990076 0.618876 0.121075 0.053 Uiso 1 1 calc R U . . .
H18B H 0.911429 0.562483 0.009962 0.053 Uiso 1 1 calc R U . . .
H18C H 0.970752 0.541583 0.183540 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7423(5) 0.4001(2) 0.5848(6) 0.0359(12) Uani 1 1 d . . . . .
H9 H 0.754519 0.361408 0.521278 0.043 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 P1 2.2258(10) . ?
Au1 Cl1 2.2856(10) . ?
P1 C13 1.826(4) . ?
P1 C1 1.827(4) . ?
P1 C7 1.820(4) . ?
N1 C11 1.337(5) . ?
N1 C7 1.342(5) . ?
N2 C13 1.350(5) . ?
N2 C17 1.330(5) . ?
C13 C14 1.377(6) . ?
C11 C10 1.385(6) . ?
C11 C12 1.509(7) . ?
C1 C2 1.398(5) . ?
C1 C6 1.377(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(6) . ?
C7 C8 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.405(6) . ?
C5 C6 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.370(6) . ?
C16 C17 1.402(6) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.496(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(6) . ?
C6 H6 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9 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
P1 Au1 Cl1 176.90(4) . . ?
C13 P1 Au1 114.38(13) . . ?
C13 P1 C1 106.44(19) . . ?
C1 P1 Au1 114.00(13) . . ?
C7 P1 Au1 110.40(13) . . ?
C7 P1 C13 107.02(18) . . ?
C7 P1 C1 103.85(18) . . ?
C11 N1 C7 118.5(4) . . ?
C17 N2 C13 118.4(4) . . ?
N2 C13 P1 116.5(3) . . ?
N2 C13 C14 123.8(4) . . ?
C14 C13 P1 119.6(3) . . ?
N1 C11 C10 122.0(4) . . ?
N1 C11 C12 116.1(4) . . ?
C10 C11 C12 121.9(4) . . ?
C2 C1 P1 118.6(3) . . ?
C6 C1 P1 121.2(3) . . ?
C6 C1 C2 120.2(4) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
N1 C7 P1 110.9(3) . . ?
N1 C7 C8 123.4(4) . . ?
C8 C7 P1 125.7(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
N2 C17 C16 120.9(4) . . ?
N2 C17 C18 117.9(4) . . ?
C16 C17 C18 121.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.1(4) . . ?
C9 C8 H8 121.4 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C13 N2 173.6(3) . . . . ?
Au1 P1 C13 C14 -6.7(4) . . . . ?
Au1 P1 C1 C2 -13.0(4) . . . . ?
Au1 P1 C1 C6 167.5(3) . . . . ?
Au1 P1 C7 N1 -44.8(3) . . . . ?
Au1 P1 C7 C8 132.8(4) . . . . ?
P1 C13 C14 C15 179.8(3) . . . . ?
P1 C1 C2 C3 179.6(3) . . . . ?
P1 C1 C6 C5 -179.5(3) . . . . ?
P1 C7 C8 C9 -178.0(3) . . . . ?
N1 C11 C10 C9 -0.9(7) . . . . ?
N1 C7 C8 C9 -0.8(7) . . . . ?
N2 C13 C14 C15 -0.5(6) . . . . ?
C13 P1 C1 C2 114.0(3) . . . . ?
C13 P1 C1 C6 -65.5(4) . . . . ?
C13 P1 C7 N1 -169.8(3) . . . . ?
C13 P1 C7 C8 7.7(4) . . . . ?
C13 N2 C17 C16 -0.7(6) . . . . ?
C13 N2 C17 C18 178.9(4) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C11 N1 C7 P1 178.8(3) . . . . ?
C11 N1 C7 C8 1.2(6) . . . . ?
C11 C10 C9 C8 1.3(7) . . . . ?
C1 P1 C13 N2 46.8(3) . . . . ?
C1 P1 C13 C14 -133.5(3) . . . . ?
C1 P1 C7 N1 77.8(3) . . . . ?
C1 P1 C7 C8 -104.6(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C7 P1 C13 N2 -63.8(3) . . . . ?
C7 P1 C13 C14 115.9(3) . . . . ?
C7 P1 C1 C2 -133.2(3) . . . . ?
C7 P1 C1 C6 47.3(4) . . . . ?
C7 N1 C11 C10 -0.4(6) . . . . ?
C7 N1 C11 C12 -178.9(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C15 C16 C17 N2 1.0(7) . . . . ?
C15 C16 C17 C18 -178.6(4) . . . . ?
C17 N2 C13 P1 -179.8(3) . . . . ?
C17 N2 C13 C14 0.5(6) . . . . ?
C17 C16 C15 C14 -1.0(6) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C6 C5 C4 C3 0.0(7) . . . . ?
C12 C11 C10 C9 177.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexane'
