# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2468393'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Au Br F4 N P'
_chemical_formula_sum            'C24 H16 Au Br F4 N P'
_chemical_formula_weight         702.22

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.1842(11)
_cell_length_b                   12.0374(15)
_cell_length_c                   23.570(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.558(5)
_cell_angle_gamma                90
_cell_volume                     2289.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9584
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    8.284
_shelx_estimated_absorpt_T_min   0.203
_shelx_estimated_absorpt_T_max   0.543
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0073
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.2483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111607
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4329
_reflns_number_gt                4133
_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       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+36.3104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4329
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_restrained_S_all      1.342
_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
Au Au 0.46367(7) 0.26172(5) 0.41863(3) 0.0670(2) Uani 1 1 d . . . . .
C1 C 0.3619(16) 0.1280(10) 0.4563(6) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.376(2) 0.1239(14) 0.5157(7) 0.072(4) Uani 1 1 d . . . . .
C3 C 0.302(2) 0.0380(16) 0.5421(7) 0.081(5) Uani 1 1 d . . . . .
C4 C 0.207(2) -0.0397(16) 0.5082(10) 0.088(6) Uani 1 1 d . . . . .
C5 C 0.191(2) -0.0344(14) 0.4500(8) 0.081(5) Uani 1 1 d . . . . .
C6 C 0.2682(18) 0.0494(12) 0.4242(6) 0.066(4) Uani 1 1 d . . . . .
F1 F 0.4750(12) 0.1977(7) 0.5512(3) 0.082(3) Uani 1 1 d . . . . .
F2 F 0.3198(16) 0.0310(11) 0.5987(5) 0.126(4) Uani 1 1 d . . . . .
F3 F 0.1362(14) -0.1229(10) 0.5338(6) 0.128(5) Uani 1 1 d . . . . .
F4 F 0.1003(15) -0.1123(9) 0.4191(6) 0.129(5) Uani 1 1 d . . . . .
Br Br 0.2427(3) 0.04862(19) 0.34417(9) 0.1068(7) Uani 1 1 d . . . . .
P P 0.5605(5) 0.4087(3) 0.37354(17) 0.0599(9) Uani 1 1 d . . . . .
C7 C 0.6579(17) 0.3703(11) 0.3125(6) 0.061(3) Uani 1 1 d . . . . .
C8A C 0.772(2) 0.2862(15) 0.3170(8) 0.088(5) Uani 0.5 1 d . . P A 1
C8B C 0.772(2) 0.2862(15) 0.3170(8) 0.088(5) Uani 0.5 1 d . . P A 2
H8B H 0.8041 0.2500 0.3520 0.106 Uiso 0.5 1 calc R U P A 2
C9 C 0.840(3) 0.2548(18) 0.2682(12) 0.114(7) Uani 1 1 d . . . . .
H9 H 0.9149 0.1964 0.2707 0.137 Uiso 1 1 calc R U . A 1
C10 C 0.796(2) 0.310(2) 0.2176(10) 0.105(7) Uani 1 1 d . . . . .
H10 H 0.8405 0.2883 0.1855 0.126 Uiso 1 1 calc R U . . .
C11 C 0.690(2) 0.3927(19) 0.2138(9) 0.102(6) Uani 1 1 d . . . . .
H11 H 0.6629 0.4305 0.1791 0.123 Uiso 1 1 calc R U . . .
C12 C 0.6200(18) 0.4245(14) 0.2601(7) 0.074(4) Uani 1 1 d . . . . .
H12 H 0.5455 0.4834 0.2563 0.089 Uiso 1 1 calc R U . . .
NA N 0.844(4) 0.241(3) 0.3650(13) 0.114(11) Uani 0.5 1 d . . P A 1
HAA H 0.8205 0.2638 0.3973 0.137 Uiso 0.5 1 calc R U P A 1
HAB H 0.9142 0.1882 0.3643 0.137 Uiso 0.5 1 calc R U P A 1
NB N 0.233(4) 0.354(2) 0.2969(14) 0.108(11) Uani 0.5 1 d . . P B 2
HB1 H 0.3121 0.3086 0.3092 0.129 Uiso 0.5 1 calc R U P B 2
HB2 H 0.1438 0.3301 0.2760 0.129 Uiso 0.5 1 calc R U P B 2
C13 C 0.3899(10) 0.5011(7) 0.3435(4) 0.059(3) Uani 1 1 d G . . . .
C14A C 0.2483(12) 0.4584(7) 0.3098(5) 0.081(5) Uani 0.5 1 d G . P B 1
H14 H 0.2397 0.3825 0.3025 0.097 Uiso 0.5 1 calc R U P B 1
C14B C 0.2483(12) 0.4584(7) 0.3098(5) 0.081(5) Uani 0.5 1 d . . P B 2
C15 C 0.1194(10) 0.5290(10) 0.2872(4) 0.091(5) Uani 1 1 d G . . B .
H15 H 0.0247 0.5004 0.2647 0.109 Uiso 1 1 calc R U . C 1
C16 C 0.1322(11) 0.6424(10) 0.2982(5) 0.089(5) Uani 1 1 d G . . B .
H16 H 0.0460 0.6896 0.2831 0.107 Uiso 1 1 calc R U . . .
C17 C 0.2739(14) 0.6851(6) 0.3319(5) 0.093(5) Uani 1 1 d G . . B .
H17 H 0.2825 0.7610 0.3393 0.111 Uiso 1 1 calc R U . . .
C18 C 0.4027(11) 0.6145(8) 0.3545(4) 0.076(4) Uani 1 1 d G . . B .
H18 H 0.4975 0.6431 0.3770 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7073(16) 0.4939(11) 0.4192(6) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.7048(18) 0.4915(12) 0.4799(7) 0.067(4) Uani 1 1 d . . . . .
H20 H 0.6379 0.4425 0.4962 0.081 Uiso 1 1 calc R U . . .
C21 C 0.809(2) 0.5676(18) 0.5130(8) 0.093(6) Uani 1 1 d . . . . .
H21 H 0.8126 0.5672 0.5527 0.112 Uiso 1 1 calc R U . . .
C22 C 0.903(2) 0.6394(16) 0.4915(10) 0.094(6) Uani 1 1 d . . . . .
H22 H 0.9653 0.6903 0.5156 0.112 Uiso 1 1 calc R U . . .
C23 C 0.909(2) 0.6401(15) 0.4329(9) 0.091(5) Uani 1 1 d . . . . .
H23 H 0.9791 0.6892 0.4181 0.109 Uiso 1 1 calc R U . . .
C24 C 0.8107(18) 0.5678(13) 0.3968(7) 0.072(4) Uani 1 1 d . . . . .
H24 H 0.8135 0.5685 0.3575 0.087 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
Au C1 2.079(13) . ?
Au P 2.273(4) . ?
C1 C6 1.366(19) . ?
C1 C2 1.386(19) . ?
C2 F1 1.384(18) . ?
C2 C3 1.40(2) . ?
C3 F2 1.321(18) . ?
C3 C4 1.38(3) . ?
C4 F3 1.349(18) . ?
C4 C5 1.36(2) . ?
C5 F4 1.334(19) . ?
C5 C6 1.39(2) . ?
C6 Br 1.863(15) . ?
P C19 1.796(14) . ?
P C7 1.817(15) . ?
P C13 1.833(8) . ?
C7 C8B 1.37(2) . ?
C7 C8A 1.37(2) . ?
C7 C12 1.385(19) . ?
C8A NA 1.30(3) . ?
C8A C9 1.41(3) . ?
C8B C9 1.41(3) . ?
C8B H8B 0.9300 . ?
C9 C10 1.36(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.31(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
NA HAA 0.8600 . ?
NA HAB 0.8600 . ?
NB C14B 1.29(3) . ?
NB HB1 0.8600 . ?
NB HB2 0.8600 . ?
C13 C14B 1.3900 . ?
C13 C14A 1.3900 . ?
C13 C18 1.3900 . ?
C14A C15 1.3900 . ?
C14A H14 0.9300 . ?
C14B C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.391(19) . ?
C19 C20 1.435(19) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.31(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9300 . ?
C24 H24 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
C1 Au P 176.5(4) . . ?
C6 C1 C2 118.8(14) . . ?
C6 C1 Au 121.8(11) . . ?
C2 C1 Au 119.1(11) . . ?
F1 C2 C1 122.0(14) . . ?
F1 C2 C3 117.5(14) . . ?
C1 C2 C3 120.3(16) . . ?
F2 C3 C4 119.8(17) . . ?
F2 C3 C2 120.9(19) . . ?
C4 C3 C2 119.3(16) . . ?
F3 C4 C5 121(2) . . ?
F3 C4 C3 119.1(19) . . ?
C5 C4 C3 120.2(16) . . ?
F4 C5 C4 118.2(17) . . ?
F4 C5 C6 121.6(17) . . ?
C4 C5 C6 120.2(17) . . ?
C1 C6 C5 121.1(15) . . ?
C1 C6 Br 121.6(11) . . ?
C5 C6 Br 117.3(12) . . ?
C19 P C7 106.4(6) . . ?
C19 P C13 106.0(5) . . ?
C7 P C13 104.7(6) . . ?
C19 P Au 114.5(5) . . ?
C7 P Au 113.9(5) . . ?
C13 P Au 110.6(3) . . ?
C8B C7 C12 117.8(15) . . ?
C8A C7 C12 117.8(15) . . ?
C8B C7 P 120.6(13) . . ?
C8A C7 P 120.6(13) . . ?
C12 C7 P 121.6(11) . . ?
NA C8A C7 125(2) . . ?
NA C8A C9 114(2) . . ?
C7 C8A C9 119.4(18) . . ?
C7 C8B C9 119.4(18) . . ?
C7 C8B H8B 120.3 . . ?
C9 C8B H8B 120.3 . . ?
C10 C9 C8A 120.3(19) . . ?
C10 C9 C8B 120.3(19) . . ?
C10 C9 H9 119.9 . . ?
C8A C9 H9 119.9 . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 121.1(17) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C8A NA HAA 120.0 . . ?
C8A NA HAB 120.0 . . ?
HAA NA HAB 120.0 . . ?
C14B NB HB1 120.0 . . ?
C14B NB HB2 120.0 . . ?
HB1 NB HB2 120.0 . . ?
C14B C13 C18 120.0 . . ?
C14A C13 C18 120.0 . . ?
C14B C13 P 120.3(6) . . ?
C14A C13 P 120.3(6) . . ?
C18 C13 P 119.7(6) . . ?
C13 C14A C15 120.0 . . ?
C13 C14A H14 120.0 . . ?
C15 C14A H14 120.0 . . ?
NB C14B C13 122.2(15) . . ?
NB C14B C15 117.8(15) . . ?
C13 C14B C15 120.0 . . ?
C16 C15 C14B 120.0 . . ?
C16 C15 C14A 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14A C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 120.2(14) . . ?
C24 C19 P 121.7(11) . . ?
C20 C19 P 117.8(11) . . ?
C21 C20 C19 115.7(16) . . ?
C21 C20 H20 122.2 . . ?
C19 C20 H20 122.1 . . ?
C22 C21 C20 123.9(19) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C21 C22 C23 120.6(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.7(17) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 119.9(16) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?

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
NA HAA Au 0.86 3.04 3.55(3) 120.1 .
NB HB1 Au 0.86 2.73 3.35(3) 130.4 .
NA HAA F3 0.86 2.33 2.76(3) 110.7 3_656
C22 H22 F3 0.93 2.65 3.49(2) 151.9 1_665
C23 H23 F4 0.93 2.59 3.41(2) 147.4 1_665
C11 H11 F2 0.93 2.50 3.21(2) 132.6 4_665
C18 H18 F1 0.93 2.54 3.211(12) 129.2 3_666

_refine_diff_density_max         2.223
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.160



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2468395'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Au Cl2 F3 N P'
_chemical_formula_sum            'C24 H16 Au Cl2 F3 N P'
_chemical_formula_weight         674.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.2765(5)
_cell_length_b                   11.9303(7)
_cell_length_c                   22.5683(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.476(2)
_cell_angle_gamma                90
_cell_volume                     2191.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.89

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    7.069
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0044
_exptl_absorpt_correction_T_max  0.0210
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.2095.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60441
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         27.894
_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             5214
_reflns_number_gt                4864
_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       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0435P)²+4.6037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
Au Au 0.54155(2) 0.72828(2) 0.45557(2) 0.03770(7) Uani 1 1 d . . . . .
C1 C 0.5056(5) 0.8462(3) 0.51797(19) 0.0331(8) Uani 1 1 d . . . . .
C2 C 0.3546(5) 0.8904(4) 0.5222(2) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.3255(5) 0.9608(4) 0.5675(2) 0.0361(9) Uani 1 1 d . . . . .
C4 C 0.4571(6) 0.9937(4) 0.61080(19) 0.0368(9) Uani 1 1 d . . . . .
C5 C 0.6144(5) 0.9569(4) 0.60784(19) 0.0361(9) Uani 1 1 d . . . . .
C6 C 0.6329(5) 0.8833(4) 0.5624(2) 0.0361(9) Uani 1 1 d . . . . .
F1 F 0.2239(3) 0.8656(2) 0.47822(12) 0.0416(6) Uani 1 1 d . . . . .
Cl1 Cl 0.13083(14) 1.01066(12) 0.57005(6) 0.0496(3) Uani 1 1 d . . . . .
F2 F 0.4345(4) 1.0640(3) 0.65484(13) 0.0465(7) Uani 1 1 d . . . . .
Cl2 Cl 0.77976(15) 1.00377(12) 0.65920(5) 0.0477(3) Uani 1 1 d . . . . .
F3 F 0.7877(3) 0.8475(3) 0.56122(13) 0.0446(6) Uani 1 1 d . . . . .
P P 0.58799(14) 0.59157(10) 0.38994(5) 0.0358(2) Uani 1 1 d . . . . .
C7 C 0.4074(5) 0.5132(4) 0.35548(19) 0.0360(9) Uani 1 1 d . . . . .
C8 C 0.4053(6) 0.3956(4) 0.3559(2) 0.0401(10) Uani 1 1 d . . . . .
H8 H 0.4969 0.3558 0.3775 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2720(6) 0.3370(4) 0.3256(2) 0.0424(10) Uani 1 1 d . . . . .
H9 H 0.2732 0.2573 0.3253 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1362(6) 0.3946(4) 0.2955(2) 0.0428(10) Uani 1 1 d . . . . .
H10 H 0.0451 0.3541 0.2741 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1317(6) 0.5107(5) 0.2962(2) 0.0434(10) Uani 1 1 d . . . . .
H11 H 0.0360 0.5490 0.2767 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2677(6) 0.5718(4) 0.3254(2) 0.0399(9) Uani 1 1 d . . . . .
N N 0.2663(7) 0.6865(5) 0.3212(3) 0.0633(13) Uani 1 1 d . . . . .
H0A H 0.1805 0.7210 0.3002 0.076 Uiso 1 1 calc R U . . .
H0B H 0.3511 0.7256 0.3394 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7338(5) 0.4886(4) 0.4261(2) 0.0366(9) Uani 1 1 d . . . . .
C14 C 0.7481(6) 0.4703(4) 0.4882(2) 0.0394(9) Uani 1 1 d . . . . .
H14 H 0.6831 0.5123 0.5108 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8576(6) 0.3905(4) 0.5165(2) 0.0448(10) Uani 1 1 d . . . . .
H15 H 0.8672 0.3776 0.5585 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9529(6) 0.3298(5) 0.4835(2) 0.0459(11) Uani 1 1 d . . . . .
H16 H 1.0289 0.2760 0.5032 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9381(6) 0.3469(4) 0.4221(2) 0.0454(11) Uani 1 1 d . . . . .
H17 H 1.0016 0.3034 0.3995 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8309(6) 0.4271(4) 0.3936(2) 0.0405(10) Uani 1 1 d . . . . .
H18 H 0.8235 0.4404 0.3516 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6739(6) 0.6447(4) 0.3268(2) 0.0381(9) Uani 1 1 d . . . . .
C20 C 0.7901(7) 0.7301(4) 0.3370(3) 0.0480(12) Uani 1 1 d . . . . .
H20 H 0.8263 0.7582 0.3766 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8528(7) 0.7739(5) 0.2888(3) 0.0589(15) Uani 1 1 d . . . . .
H21 H 0.9291 0.8341 0.2954 0.071 Uiso 1 1 calc R U . . .
C22 C 0.8065(8) 0.7316(5) 0.2323(3) 0.0602(16) Uani 1 1 d . . . . .
H22 H 0.8523 0.7613 0.1999 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6930(8) 0.6457(6) 0.2218(3) 0.0574(14) Uani 1 1 d . . . . .
H23 H 0.6616 0.6161 0.1823 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6252(7) 0.6027(5) 0.2685(2) 0.0479(11) Uani 1 1 d . . . . .
H24 H 0.5455 0.5446 0.2610 0.058 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
Au C1 2.050(4) . ?
Au P 2.2822(11) . ?
C1 C2 1.376(6) . ?
C1 C6 1.388(6) . ?
C2 F1 1.361(5) . ?
C2 C3 1.378(6) . ?
C3 C4 1.380(6) . ?
C3 Cl1 1.728(4) . ?
C4 F2 1.339(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.379(6) . ?
C5 Cl2 1.718(4) . ?
C6 F3 1.356(5) . ?
P C13 1.809(5) . ?
P C7 1.813(5) . ?
P C19 1.818(5) . ?
C7 C8 1.404(7) . ?
C7 C12 1.414(6) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(7) . ?
C11 H11 0.9500 . ?
C12 N 1.371(8) . ?
N H0A 0.8800 . ?
N H0B 0.8800 . ?
C13 C18 1.393(6) . ?
C13 C14 1.401(7) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(7) . ?
C19 C24 1.397(7) . ?
C20 C21 1.389(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 H24 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 Au P 177.15(12) . . ?
C2 C1 C6 114.0(4) . . ?
C2 C1 Au 123.9(3) . . ?
C6 C1 Au 122.0(3) . . ?
F1 C2 C1 118.5(4) . . ?
F1 C2 C3 116.8(4) . . ?
C1 C2 C3 124.6(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 Cl1 121.6(3) . . ?
C4 C3 Cl1 120.0(3) . . ?
F2 C4 C3 120.3(4) . . ?
F2 C4 C5 119.5(4) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 Cl2 121.8(3) . . ?
C4 C5 Cl2 120.2(3) . . ?
F3 C6 C5 116.6(4) . . ?
F3 C6 C1 118.7(4) . . ?
C5 C6 C1 124.6(4) . . ?
C13 P C7 105.9(2) . . ?
C13 P C19 105.5(2) . . ?
C7 P C19 104.6(2) . . ?
C13 P Au 111.69(15) . . ?
C7 P Au 115.07(15) . . ?
C19 P Au 113.30(16) . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 P 121.5(4) . . ?
C12 C7 P 119.3(4) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N C12 C11 119.3(5) . . ?
N C12 C7 121.5(5) . . ?
C11 C12 C7 119.0(4) . . ?
C12 N H0A 120.0 . . ?
C12 N H0B 120.0 . . ?
H0A N H0B 120.0 . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P 121.4(4) . . ?
C14 C13 P 119.1(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.4(5) . . ?
C20 C19 P 118.9(4) . . ?
C24 C19 P 121.8(4) . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?

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
C24 H24 Cl2 0.95 2.93 3.648(6) 132.8 4_575
C23 H23 Cl1 0.95 2.92 3.851(6) 166.3 4_675
C17 H17 F3 0.95 2.55 3.219(6) 127.5 3_766

_refine_diff_density_max         1.672
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2468394'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Au Cl5 N P'
_chemical_formula_sum            'C24 H16 Au Cl5 N P'
_chemical_formula_weight         723.56

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      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                   10.1789(11)
_cell_length_b                   10.6136(12)
_cell_length_c                   11.2905(12)
_cell_angle_alpha                101.120(4)
_cell_angle_beta                 93.797(4)
_cell_angle_gamma                93.764(4)
_cell_volume                     1190.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9354
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.822
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0082
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.2789.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29401
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.392
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5660
_reflns_number_gt                5355
_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       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0170P)²+2.6941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5660
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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
Au Au 0.34858(2) 0.25014(2) 0.26345(2) 0.03308(5) Uani 1 1 d . . . . .
C1 C 0.4914(4) 0.1696(4) 0.3565(4) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.5675(4) 0.0740(4) 0.3004(3) 0.0341(8) Uani 1 1 d . . . . .
C3 C 0.6652(4) 0.0199(4) 0.3637(4) 0.0338(8) Uani 1 1 d . . . . .
C4 C 0.6876(4) 0.0616(4) 0.4882(4) 0.0326(8) Uani 1 1 d . . . . .
C5 C 0.6127(4) 0.1551(4) 0.5480(4) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.5179(4) 0.2078(4) 0.4812(4) 0.0337(8) Uani 1 1 d . . . . .
Cl1 Cl 0.53894(11) 0.01789(13) 0.14431(9) 0.0465(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75787(11) -0.09772(11) 0.28975(10) 0.0425(2) Uani 1 1 d . . . . .
Cl3 Cl 0.81036(11) -0.00003(10) 0.56782(9) 0.0400(2) Uani 1 1 d . . . . .
Cl4 Cl 0.63861(10) 0.20537(10) 0.70321(9) 0.0390(2) Uani 1 1 d . . . . .
Cl5 Cl 0.42854(12) 0.32838(12) 0.55748(10) 0.0454(2) Uani 1 1 d . . . . .
P P 0.19581(10) 0.35143(9) 0.16590(9) 0.02938(19) Uani 1 1 d . . . . .
C7 C 0.2690(4) 0.4328(4) 0.0559(3) 0.0291(7) Uani 1 1 d . . . . .
C8A C 0.3455(4) 0.3625(4) -0.0279(4) 0.0326(8) Uani 0.75 1 d . . P A 1
H8A H 0.3637 0.2772 -0.0219 0.039 Uiso 0.75 1 calc R U P A 1
C8B C 0.3455(4) 0.3625(4) -0.0279(4) 0.0326(8) Uani 0.25 1 d . . P A 2
C9 C 0.3947(4) 0.4170(4) -0.1197(4) 0.0380(9) Uani 1 1 d . . . . .
H9 H 0.4447 0.3685 -0.1779 0.046 Uiso 1 1 calc R U . A 1
C10 C 0.3705(4) 0.5434(4) -0.1262(4) 0.0402(9) Uani 1 1 d . . . . .
H10 H 0.4036 0.5807 -0.1893 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2983(4) 0.6153(4) -0.0410(4) 0.0385(9) Uani 1 1 d . . . . .
H11 H 0.2841 0.7022 -0.0444 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2471(4) 0.5591(4) 0.0490(4) 0.0314(8) Uani 1 1 d . . . . .
H12 H 0.1964 0.6075 0.1066 0.038 Uiso 1 1 calc R U . . .
NA N -0.0013(5) 0.1615(5) 0.2526(4) 0.0402(11) Uani 0.75 1 d . . P B 1
HA1 H 0.0629 0.2106 0.2987 0.048 Uiso 0.75 1 calc R U P B 1
HA2 H -0.0531 0.1089 0.2836 0.048 Uiso 0.75 1 calc R U P B 1
NB N 0.3658(14) 0.2451(12) -0.0284(12) 0.035(3) Uani 0.25 1 d . . P A 2
HB1 H 0.4096 0.2020 -0.0855 0.042 Uiso 0.25 1 calc R U P A 2
HB2 H 0.3361 0.2071 0.0284 0.042 Uiso 0.25 1 calc R U P A 2
C13 C 0.0589(4) 0.2485(4) 0.0784(4) 0.0302(7) Uani 1 1 d . . . . .
C14 C 0.0329(4) 0.2464(4) -0.0449(4) 0.0325(8) Uani 1 1 d . . . . .
H14 H 0.0858 0.3018 -0.0825 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0686(4) 0.1654(4) -0.1141(4) 0.0378(9) Uani 1 1 d . . . . .
H15 H -0.0838 0.1641 -0.1982 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1468(4) 0.0869(4) -0.0586(4) 0.0415(10) Uani 1 1 d . . . . .
H16 H -0.2174 0.0324 -0.1047 0.050 Uiso 1 1 calc R U . . .
C17 C -0.1239(4) 0.0867(4) 0.0626(5) 0.0436(10) Uani 1 1 d . . . . .
H17 H -0.1787 0.0317 0.0991 0.052 Uiso 1 1 calc R U . C 1
C18A C -0.0201(4) 0.1668(4) 0.1338(4) 0.0367(9) Uani 0.75 1 d . . P B 1
C18B C -0.0201(4) 0.1668(4) 0.1338(4) 0.0367(9) Uani 0.25 1 d . . P B 12
H18B H -0.0040 0.1657 0.2174 0.044 Uiso 0.25 1 calc R U P B 12
C19 C 0.1202(4) 0.4726(4) 0.2720(3) 0.0319(8) Uani 1 1 d . . . . .
C20 C -0.0046(4) 0.5099(4) 0.2435(4) 0.0366(9) Uani 1 1 d . . . . .
H20 H -0.0521 0.4716 0.1686 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0598(5) 0.6038(4) 0.3253(4) 0.0427(10) Uani 1 1 d . . . . .
H21 H -0.1446 0.6302 0.3056 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0084(5) 0.6581(4) 0.4344(4) 0.0455(11) Uani 1 1 d . . . . .
H22 H -0.0297 0.7217 0.4900 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1322(5) 0.6207(4) 0.4637(4) 0.0447(10) Uani 1 1 d . . . . .
H23 H 0.1786 0.6586 0.5393 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1892(4) 0.5271(4) 0.3824(4) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.2741 0.5012 0.4025 0.046 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
Au C1 2.062(4) . ?
Au P 2.2883(10) . ?
C1 C6 1.391(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.403(5) . ?
C2 Cl1 1.746(4) . ?
C3 C4 1.389(6) . ?
C3 Cl2 1.733(4) . ?
C4 C5 1.389(6) . ?
C4 Cl3 1.727(4) . ?
C5 C6 1.397(5) . ?
C5 Cl4 1.727(4) . ?
C6 Cl5 1.743(4) . ?
P C7 1.815(4) . ?
P C13 1.821(4) . ?
P C19 1.827(4) . ?
C7 C12 1.389(5) . ?
C7 C8B 1.400(5) . ?
C7 C8A 1.400(5) . ?
C8A C9 1.386(6) . ?
C8A H8A 0.9500 . ?
C8B NB 1.277(13) . ?
C8B C9 1.386(6) . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
NA C18A 1.355(6) . ?
NA HA1 0.8800 . ?
NA HA2 0.8800 . ?
NB HB1 0.8800 . ?
NB HB2 0.8800 . ?
C13 C14 1.395(5) . ?
C13 C18B 1.404(5) . ?
C13 C18A 1.404(5) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(7) . ?
C16 H16 0.9500 . ?
C17 C18B 1.411(6) . ?
C17 C18A 1.411(6) . ?
C17 H17 0.9500 . ?
C18B H18B 0.9500 . ?
C19 C24 1.391(6) . ?
C19 C20 1.391(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 H23 0.9500 . ?
C24 H24 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 Au P 176.55(12) . . ?
C6 C1 C2 115.4(3) . . ?
C6 C1 Au 121.5(3) . . ?
C2 C1 Au 123.2(3) . . ?
C1 C2 C3 123.1(4) . . ?
C1 C2 Cl1 118.6(3) . . ?
C3 C2 Cl1 118.3(3) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 Cl2 119.5(3) . . ?
C2 C3 Cl2 121.4(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 Cl3 120.2(3) . . ?
C3 C4 Cl3 120.1(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 Cl4 119.8(3) . . ?
C6 C5 Cl4 120.9(3) . . ?
C1 C6 C5 123.4(4) . . ?
C1 C6 Cl5 118.1(3) . . ?
C5 C6 Cl5 118.5(3) . . ?
C7 P C13 103.76(17) . . ?
C7 P C19 107.24(17) . . ?
C13 P C19 105.64(18) . . ?
C7 P Au 111.77(13) . . ?
C13 P Au 116.16(12) . . ?
C19 P Au 111.57(13) . . ?
C12 C7 C8B 119.4(4) . . ?
C12 C7 C8A 119.4(4) . . ?
C12 C7 P 122.5(3) . . ?
C8B C7 P 118.0(3) . . ?
C8A C7 P 118.0(3) . . ?
C9 C8A C7 120.2(4) . . ?
C9 C8A H8A 119.9 . . ?
C7 C8A H8A 119.9 . . ?
NB C8B C9 117.4(7) . . ?
NB C8B C7 122.3(7) . . ?
C9 C8B C7 120.2(4) . . ?
C8B C9 C10 119.6(4) . . ?
C8A C9 C10 119.6(4) . . ?
C8A C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18A NA HA1 120.0 . . ?
C18A NA HA2 120.0 . . ?
HA1 NA HA2 120.0 . . ?
C8B NB HB1 120.0 . . ?
C8B NB HB2 120.0 . . ?
HB1 NB HB2 120.0 . . ?
C14 C13 C18B 118.9(4) . . ?
C14 C13 C18A 118.9(4) . . ?
C14 C13 P 120.9(3) . . ?
C18B C13 P 120.2(3) . . ?
C18A C13 P 120.2(3) . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18B 121.0(4) . . ?
C16 C17 C18A 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C18A C17 H17 119.5 . . ?
NA C18A C13 123.0(4) . . ?
NA C18A C17 118.4(4) . . ?
C13 C18A C17 118.6(4) . . ?
C13 C18B C17 118.6(4) . . ?
C13 C18B H18B 120.7 . . ?
C17 C18B H18B 120.7 . . ?
C24 C19 C20 120.2(4) . . ?
C24 C19 P 119.0(3) . . ?
C20 C19 P 120.8(3) . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.2(4) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?

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
NA HA1 Au 0.88 2.97 3.611(5) 130.7 .
NB HB2 Au 0.88 2.60 3.301(14) 137.7 .
C9 H9 Cl4 0.95 2.93 3.855(5) 164.1 1_554
C9 H9 Cl5 0.95 2.93 3.630(4) 131.7 1_554
C12 H12 Cl4 0.95 2.97 3.452(4) 113.0 2_666
NA HA2 Cl2 0.88 2.83 3.668(5) 158.4 1_455
NB HB1 Cl2 0.88 2.77 3.195(13) 110.8 2_655
NB HB1 Cl1 0.88 2.40 3.091(13) 135.4 2_655
C17 H17 Cl2 0.95 2.85 3.727(5) 153.3 1_455
C17 H17 Cl1 0.95 2.95 3.676(5) 134.1 1_455
C15 H15 Cl3 0.95 2.96 3.768(4) 143.5 1_454

_refine_diff_density_max         1.388
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2468396'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Au F5 N P'
_chemical_formula_sum            'C24 H16 Au F5 N P'
_chemical_formula_weight         641.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   7.9453(7)
_cell_length_b                   12.0802(10)
_cell_length_c                   22.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.012(3)
_cell_angle_gamma                90
_cell_volume                     2171.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.12

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    6.903
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1026 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.2925.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
__diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41168
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         27.965
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5200
_reflns_number_gt                3849
_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       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0092P)²+27.0411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5200
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.216
_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
Au Au 0.45451(6) 0.27845(4) 0.40956(2) 0.05857(16) Uani 1 1 d . . . . .
C1 C 0.5904(13) 0.1500(9) 0.4529(5) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.6846(14) 0.0740(9) 0.4259(6) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.7745(15) -0.0090(11) 0.4570(7) 0.075(4) Uani 1 1 d . . . . .
C4 C 0.7772(16) -0.0138(12) 0.5172(8) 0.081(5) Uani 1 1 d . . . . .
C5 C 0.6858(17) 0.0577(13) 0.5451(6) 0.072(4) Uani 1 1 d . . . . .
C6 C 0.5981(15) 0.1382(9) 0.5133(6) 0.061(3) Uani 1 1 d . . . . .
F1 F 0.6876(10) 0.0786(7) 0.3671(4) 0.0988(17) Uani 1 1 d . . . . .
F2 F 0.8604(10) -0.0833(7) 0.4286(4) 0.0988(17) Uani 1 1 d . . . . .
F3 F 0.8648(10) -0.0996(7) 0.5468(4) 0.0988(17) Uani 1 1 d . . . . .
F4 F 0.6876(11) 0.0477(8) 0.6039(4) 0.099(3) Uani 1 1 d . . . . .
F5 F 0.5098(12) 0.2076(6) 0.5437(3) 0.089(2) Uani 1 1 d . . . . .
P P 0.3080(3) 0.4245(2) 0.36484(14) 0.0484(7) Uani 1 1 d . . . . .
C7 C 0.1438(12) 0.3849(8) 0.3042(5) 0.048(2) Uani 1 1 d . . . . .
C8A C 0.0286(14) 0.3024(8) 0.3128(6) 0.057(3) Uani 0.65 1 d . . P A 1
C8B C 0.0286(14) 0.3024(8) 0.3128(6) 0.057(3) Uani 0.35 1 d . . P A 2
H8B H 0.0317 0.2685 0.3504 0.068 Uiso 0.35 1 calc R U P A 2
C9 C -0.0925(15) 0.2697(10) 0.2655(7) 0.074(4) Uani 1 1 d . . . . .
H9 H -0.1711 0.2125 0.2709 0.089 Uiso 1 1 calc R U . A 1
C10 C -0.0981(17) 0.3192(11) 0.2119(7) 0.073(4) Uani 1 1 d . . . . .
H10 H -0.1815 0.2971 0.1801 0.087 Uiso 1 1 calc R U . . .
C11 C 0.0158(14) 0.4011(10) 0.2032(6) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.0117 0.4349 0.1654 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1354(13) 0.4338(8) 0.2489(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.2134 0.4908 0.2428 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4499(12) 0.5185(8) 0.3331(5) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.4597(13) 0.6300(8) 0.3480(5) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.3900 0.6592 0.3748 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5721(14) 0.6986(9) 0.3235(6) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.5809 0.7746 0.3343 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6704(14) 0.6564(10) 0.2837(6) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.7445 0.7043 0.2665 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6635(15) 0.5467(10) 0.2685(7) 0.071(4) Uani 1 1 d . . . . .
H17 H 0.7324 0.5185 0.2411 0.086 Uiso 1 1 calc R U . B 1
C18A C 0.5545(13) 0.4772(9) 0.2937(6) 0.056(3) Uani 0.65 1 d . . P C 1
H18A H 0.5508 0.4006 0.2841 0.067 Uiso 0.65 1 calc R U P C 1
C18B C 0.5545(13) 0.4772(9) 0.2937(6) 0.056(3) Uani 0.35 1 d . . P C 2
C19 C 0.2008(13) 0.5098(9) 0.4139(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.2585(15) 0.5067(10) 0.4744(6) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.3443 0.4561 0.4905 0.073 Uiso 1 1 calc R U . . .
C21 C 0.184(2) 0.5821(13) 0.5111(7) 0.081(4) Uani 1 1 d . . . . .
H21 H 0.2213 0.5822 0.5525 0.097 Uiso 1 1 calc R U . . .
C22 C 0.062(2) 0.6529(12) 0.4888(7) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.0157 0.7032 0.5143 0.093 Uiso 1 1 calc R U . . .
C23 C 0.0045(17) 0.6530(10) 0.4298(7) 0.071(4) Uani 1 1 d . . . . .
H23 H -0.0830 0.7031 0.4145 0.085 Uiso 1 1 calc R U . . .
C24 C 0.0719(15) 0.5807(9) 0.3912(6) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.0298 0.5805 0.3502 0.070 Uiso 1 1 calc R U . . .
NA N 0.0197(18) 0.2561(12) 0.3633(7) 0.059(4) Uani 0.65 1 d . . P A 1
HA1 H 0.0895 0.2766 0.3948 0.071 Uiso 0.65 1 calc R U P A 1
HA2 H -0.0562 0.2040 0.3662 0.071 Uiso 0.65 1 calc R U P A 1
NB N 0.543(4) 0.368(2) 0.2769(18) 0.093(12) Uani 0.35 1 d . . P C 2
HB1 H 0.6036 0.3427 0.2505 0.111 Uiso 0.35 1 calc R U P C 2
HB2 H 0.4738 0.3230 0.2926 0.111 Uiso 0.35 1 calc R U P C 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
Au C1 2.064(12) . ?
Au P 2.276(3) . ?
C1 C6 1.379(16) . ?
C1 C2 1.383(16) . ?
C2 F1 1.350(14) . ?
C2 C3 1.370(16) . ?
C3 F2 1.348(15) . ?
C3 C4 1.37(2) . ?
C4 C5 1.35(2) . ?
C4 F3 1.372(13) . ?
C5 F4 1.347(15) . ?
C5 C6 1.349(17) . ?
C6 F5 1.347(14) . ?
P C19 1.819(12) . ?
P C13 1.821(10) . ?
P C7 1.830(11) . ?
C7 C8B 1.386(14) . ?
C7 C8A 1.386(14) . ?
C7 C12 1.386(15) . ?
C8A NA 1.293(18) . ?
C8A C9 1.400(18) . ?
C8B C9 1.400(18) . ?
C8B H8B 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(13) . ?
C13 C18B 1.398(15) . ?
C13 C18A 1.398(15) . ?
C14 C15 1.392(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(16) . ?
C16 H16 0.9500 . ?
C17 C18B 1.388(15) . ?
C17 C18A 1.388(15) . ?
C17 H17 0.9500 . ?
C18A H18A 0.9500 . ?
C18B NB 1.38(3) . ?
C19 C24 1.381(16) . ?
C19 C20 1.394(16) . ?
C20 C21 1.423(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
NA HA1 0.8800 . ?
NA HA2 0.8800 . ?
NB HB1 0.8800 . ?
NB HB2 0.8800 . ?

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 Au P 177.7(3) . . ?
C6 C1 C2 115.2(11) . . ?
C6 C1 Au 120.4(9) . . ?
C2 C1 Au 124.3(9) . . ?
F1 C2 C3 117.8(12) . . ?
F1 C2 C1 120.2(10) . . ?
C3 C2 C1 122.0(12) . . ?
F2 C3 C2 120.0(14) . . ?
F2 C3 C4 121.0(12) . . ?
C2 C3 C4 119.0(13) . . ?
C5 C4 F3 121.4(15) . . ?
C5 C4 C3 120.8(12) . . ?
F3 C4 C3 117.5(15) . . ?
C4 C5 F4 118.9(14) . . ?
C4 C5 C6 118.7(13) . . ?
F4 C5 C6 122.4(15) . . ?
F5 C6 C5 115.9(13) . . ?
F5 C6 C1 119.9(11) . . ?
C5 C6 C1 124.2(13) . . ?
C19 P C13 105.2(5) . . ?
C19 P C7 105.6(5) . . ?
C13 P C7 106.1(5) . . ?
C19 P Au 114.6(4) . . ?
C13 P Au 110.8(3) . . ?
C7 P Au 113.8(3) . . ?
C8B C7 C12 119.2(11) . . ?
C8A C7 C12 119.2(11) . . ?
C8B C7 P 119.7(9) . . ?
C8A C7 P 119.7(9) . . ?
C12 C7 P 121.1(8) . . ?
NA C8A C7 123.9(13) . . ?
NA C8A C9 116.7(12) . . ?
C7 C8A C9 119.3(12) . . ?
C7 C8B C9 119.3(12) . . ?
C7 C8B H8B 120.3 . . ?
C9 C8B H8B 120.3 . . ?
C10 C9 C8A 120.3(11) . . ?
C10 C9 C8B 120.3(11) . . ?
C10 C9 H9 119.9 . . ?
C8A C9 H9 119.9 . . ?
C9 C10 C11 120.6(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.9(13) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.8(11) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18B 119.1(9) . . ?
C14 C13 C18A 119.1(9) . . ?
C14 C13 P 121.6(8) . . ?
C18B C13 P 119.3(8) . . ?
C18A C13 P 119.3(8) . . ?
C13 C14 C15 119.8(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.9(11) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 121.4(11) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18B 119.0(12) . . ?
C16 C17 C18A 119.0(12) . . ?
C16 C17 H17 120.5 . . ?
C18A C17 H17 120.5 . . ?
C17 C18A C13 120.8(10) . . ?
C17 C18A H18A 119.6 . . ?
C13 C18A H18A 119.6 . . ?
NB C18B C17 119.2(18) . . ?
NB C18B C13 119.9(17) . . ?
C17 C18B C13 120.8(10) . . ?
C24 C19 C20 120.9(12) . . ?
C24 C19 P 120.4(9) . . ?
C20 C19 P 118.6(9) . . ?
C19 C20 C21 117.5(13) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C22 C21 C20 121.6(14) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.2(13) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.2(14) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 118.7(13) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C8A NA HA1 120.0 . . ?
C8A NA HA2 120.0 . . ?
HA1 NA HA2 120.0 . . ?
C18B NB HB1 120.0 . . ?
C18B NB HB2 120.0 . . ?
HB1 NB HB2 120.0 . . ?

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
NA HA1 Au 0.88 2.87 3.480(14) 127.5 .
NB HB2 Au 0.88 2.75 3.38(4) 129.6 .
NA HA1 F3 0.88 2.52 2.847(17) 102.8 3_656
NA HA2 F1 0.88 2.54 3.410(16) 170.1 1_455
C14 H14 F5 0.95 2.50 3.140(14) 124.4 3_666
C11 H11 F2 0.95 2.51 3.300(16) 140.5 2_655
C23 H23 F2 0.95 2.65 3.383(15) 134.7 1_465

_refine_diff_density_max         1.295
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.159



