# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2303804'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-07-24 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         'C66 H42 Au2 F10 P4, C6 H12'
_chemical_formula_sum            'C72 H54 Au2 F10 P4'
_chemical_formula_weight         1626.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.618(2)
_cell_length_b                   13.6224(10)
_cell_length_c                   22.572(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.596(5)
_cell_angle_gamma                90
_cell_volume                     6905.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      3.11
_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    1.565
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    4.403
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.2992
_exptl_absorpt_correction_T_max  0.4149
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_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            7334
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.1631
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_max         26.732
_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             7334
_reflns_number_gt                5794
_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       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0519P)²+151.1859P] 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         7334
_refine_ls_number_parameters     382
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.088
_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 0.34692(2) 0.34456(3) 0.48650(2) 0.04036(13) Uani 1 1 d . . . . .
P1 P 0.36262(10) 0.48160(18) 0.44222(13) 0.0353(5) Uani 1 1 d . . . . .
P2 P 0.43922(11) 0.28345(19) 0.47052(14) 0.0378(5) Uani 1 1 d . . . . .
C1 C 0.3277(4) 0.2375(7) 0.5336(5) 0.0378(19) Uani 1 1 d . U . . .
C2 C 0.3138(4) 0.1431(8) 0.5082(5) 0.050(2) Uani 1 1 d . U . . .
C3 C 0.3031(5) 0.0690(8) 0.5402(6) 0.054(3) Uani 1 1 d . U . . .
C4 C 0.3068(5) 0.0889(8) 0.6029(6) 0.048(2) Uani 1 1 d . U . . .
C5 C 0.3194(5) 0.1814(9) 0.6302(6) 0.051(2) Uani 1 1 d . U . . .
C6 C 0.3291(5) 0.2527(8) 0.5944(6) 0.047(2) Uani 1 1 d . U . . .
F1 F 0.3089(4) 0.1212(6) 0.4438(4) 0.077(2) Uani 1 1 d . U . . .
F2 F 0.2857(4) -0.0234(4) 0.5096(5) 0.076(2) Uani 1 1 d . U . . .
F3 F 0.2983(3) 0.0144(5) 0.6395(4) 0.066(2) Uani 1 1 d . U . . .
F4 F 0.3246(4) 0.2036(6) 0.6938(5) 0.088(3) Uani 1 1 d . U . . .
F5 F 0.3407(4) 0.3481(6) 0.6239(4) 0.078(2) Uani 1 1 d . U . . .
C7 C 0.3241(4) 0.4879(7) 0.3444(5) 0.039(2) Uani 1 1 d . U . . .
C8 C 0.2805(4) 0.4181(7) 0.3007(6) 0.045(2) Uani 1 1 d . U . . .
H8 H 0.2696 0.3715 0.3224 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2531(5) 0.4160(9) 0.2271(6) 0.057(3) Uani 1 1 d . U . . .
H9 H 0.2238 0.3675 0.1983 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2675(6) 0.4830(9) 0.1946(6) 0.066(3) Uani 1 1 d . U . . .
H10 H 0.2480 0.4809 0.1433 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3105(7) 0.5539(9) 0.2359(6) 0.066(3) Uani 1 1 d . U . . .
H11 H 0.3201 0.6010 0.2132 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3400(5) 0.5554(8) 0.3125(6) 0.051(3) Uani 1 1 d . U . . .
H12 H 0.3704 0.6022 0.3416 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3473(7) 0.5924(10) 0.4722(7) 0.0739(17) Uani 1 1 d . U . . .
C14 C 0.3268(6) 0.6785(9) 0.4352(7) 0.0739(17) Uani 1 1 d . U . . .
H14 H 0.3206 0.6850 0.3893 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3150(6) 0.7574(10) 0.4643(7) 0.0739(17) Uani 1 1 d . U . . .
H15 H 0.2988 0.8155 0.4360 0.089 Uiso 1 1 calc R U . . .
C16 C 0.3249(7) 0.7558(10) 0.5278(7) 0.0739(17) Uani 1 1 d . U . . .
H16 H 0.3224 0.8138 0.5493 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3391(7) 0.6664(9) 0.5631(7) 0.0739(17) Uani 1 1 d . U . . .
H17 H 0.3402 0.6597 0.6058 0.089 Uiso 1 1 calc R U . . .
C18 C 0.3521(7) 0.5848(10) 0.5359(7) 0.0739(17) Uani 1 1 d . U . . .
H18 H 0.3641 0.5244 0.5618 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5031(4) 0.2000(7) 0.5108(6) 0.042(2) Uani 1 1 d . U . . .
C20 C 0.5381(6) 0.1888(9) 0.5852(7) 0.066(3) Uani 1 1 d . U . . .
H20 H 0.5305 0.2275 0.6139 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5848(6) 0.1214(11) 0.6188(8) 0.080(4) Uani 1 1 d . U . . .
H21 H 0.6093 0.1154 0.6704 0.096 Uiso 1 1 calc R U . . .
C22 C 0.5952(6) 0.0654(9) 0.5791(9) 0.078(4) Uani 1 1 d . U . . .
H22 H 0.6261 0.0179 0.6020 0.094 Uiso 1 1 calc R U . . .
C23 C 0.5622(6) 0.0762(10) 0.5075(9) 0.080(4) Uani 1 1 d . U . . .
H23 H 0.5706 0.0364 0.4799 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5155(5) 0.1439(9) 0.4708(7) 0.060(3) Uani 1 1 d . U . . .
H24 H 0.4929 0.1508 0.4194 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4011(4) 0.2633(7) 0.3736(5) 0.040(2) Uani 1 1 d . U . . .
C26 C 0.3573(5) 0.1897(7) 0.3413(6) 0.048(2) Uani 1 1 d . U . . .
H26 H 0.3482 0.1545 0.3700 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3275(5) 0.1682(8) 0.2684(6) 0.060(3) Uani 1 1 d . U . . .
H27 H 0.2976 0.1189 0.2473 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3399(6) 0.2161(9) 0.2261(6) 0.059(3) Uani 1 1 d . U . . .
H28 H 0.3201 0.1989 0.1763 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3824(6) 0.2910(10) 0.2567(6) 0.060(3) Uani 1 1 d . U . . .
H29 H 0.3904 0.3265 0.2271 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4131(5) 0.3140(9) 0.3307(6) 0.051(3) Uani 1 1 d . U . . .
H30 H 0.4422 0.3645 0.3513 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4413(4) 0.4899(7) 0.4766(5) 0.0367(19) Uani 1 1 d . U . . .
C32 C 0.4678(4) 0.5821(7) 0.4913(5) 0.040(2) Uani 1 1 d . U . . .
H32 H 0.4448 0.6384 0.4845 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4730(4) 0.4054(7) 0.4841(5) 0.0360(19) Uani 1 1 d . U . . .
C34 C 0.4889(9) 0.5027(12) 0.7744(10) 0.067(4) Uani 0.75 1 d . U P . .
H34A H 0.5048 0.5611 0.8065 0.080 Uiso 0.75 1 calc R U P . .
H34B H 0.4449 0.5066 0.7435 0.080 Uiso 0.75 1 calc R U P . .
C35 C 0.5083(8) 0.4130(13) 0.8193(8) 0.061(4) Uani 0.75 1 d . U P . .
H35A H 0.4907 0.4125 0.8471 0.073 Uiso 0.75 1 calc R U P . .
H35B H 0.5522 0.4144 0.8550 0.073 Uiso 0.75 1 calc R U P . .
C36 C 0.4911(9) 0.3217(11) 0.7761(9) 0.064(5) Uani 0.75 1 d . U P . .
H36A H 0.4474 0.3133 0.7478 0.077 Uiso 0.75 1 calc R U P . .
H36B H 0.5100 0.2651 0.8096 0.077 Uiso 0.75 1 calc R U P . .
C37 C 0.4800(17) 1.023(3) 0.708(2) 0.044(5) Uani 0.25 1 d . U P . .
H37A H 0.4531 1.0810 0.6906 0.053 Uiso 0.25 1 calc R U P . .
H37B H 0.5049 1.0291 0.6900 0.053 Uiso 0.25 1 calc R U P . .
C38 C 0.4460(18) 0.937(3) 0.681(2) 0.044(5) Uani 0.25 1 d . U P . .
H38A H 0.4245 0.9350 0.6275 0.053 Uiso 0.25 1 calc R U P . .
H38B H 0.4162 0.9372 0.6921 0.053 Uiso 0.25 1 calc R U P . .
C39 C 0.4833(17) 0.853(3) 0.713(2) 0.044(5) Uani 0.25 1 d . U P . .
H39A H 0.4582 0.7937 0.6945 0.053 Uiso 0.25 1 calc R U P . .
H39B H 0.5102 0.8506 0.6974 0.053 Uiso 0.25 1 calc R U P . .


_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 2.047(9) . ?
Au P1 2.275(2) . ?
Au P2 2.897(3) . ?
P1 C13 1.803(12) . ?
P1 C7 1.810(9) . ?
P1 C31 1.838(9) . ?
P2 C25 1.813(10) . ?
P2 C19 1.834(10) . ?
P2 C33 1.841(10) . ?
C1 C6 1.366(14) . ?
C1 C2 1.369(15) . ?
C2 C3 1.371(14) . ?
C2 F1 1.410(12) . ?
C3 F2 1.381(12) . ?
C3 C4 1.383(15) . ?
C4 C5 1.357(16) . ?
C4 F3 1.414(11) . ?
C5 C6 1.386(14) . ?
C5 F4 1.389(13) . ?
C6 F5 1.409(13) . ?
C7 C12 1.389(14) . ?
C7 C8 1.394(14) . ?
C8 C9 1.368(15) . ?
C9 C10 1.369(18) . ?
C10 C11 1.387(18) . ?
C11 C12 1.419(15) . ?
C13 C14 1.357(17) . ?
C13 C18 1.368(17) . ?
C14 C15 1.394(16) . ?
C15 C16 1.295(17) . ?
C16 C17 1.382(17) . ?
C17 C18 1.414(16) . ?
C19 C24 1.371(16) . ?
C19 C20 1.373(16) . ?
C20 C21 1.393(19) . ?
C21 C22 1.33(2) . ?
C22 C23 1.32(2) . ?
C23 C24 1.399(17) . ?
C25 C30 1.377(14) . ?
C25 C26 1.406(14) . ?
C26 C27 1.377(15) . ?
C27 C28 1.355(17) . ?
C28 C29 1.396(17) . ?
C29 C30 1.398(15) . ?
C31 C32 1.392(13) . ?
C31 C33 1.394(13) . ?
C32 C33 1.400(13) 5_666 ?
C33 C32 1.400(13) 5_666 ?
C34 C35 1.48(2) . ?
C34 C34 1.54(3) 2_656 ?
C35 C36 1.48(2) . ?
C36 C36 1.52(3) 2_656 ?
C37 C38 1.40(6) . ?
C37 C37 1.53(8) 2_656 ?
C38 C39 1.42(4) . ?
C39 C39 1.36(8) 2_656 ?

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 P1 170.2(3) . . ?
C1 Au P2 111.9(2) . . ?
P1 Au P2 76.97(8) . . ?
C13 P1 C7 108.6(5) . . ?
C13 P1 C31 105.6(6) . . ?
C7 P1 C31 102.9(4) . . ?
C13 P1 Au 112.1(5) . . ?
C7 P1 Au 116.6(3) . . ?
C31 P1 Au 110.2(3) . . ?
C25 P2 C19 102.7(5) . . ?
C25 P2 C33 102.7(4) . . ?
C19 P2 C33 103.3(4) . . ?
C25 P2 Au 105.0(3) . . ?
C19 P2 Au 141.1(3) . . ?
C33 P2 Au 96.7(3) . . ?
C6 C1 C2 113.6(9) . . ?
C6 C1 Au 123.3(8) . . ?
C2 C1 Au 123.1(7) . . ?
C1 C2 C3 124.4(10) . . ?
C1 C2 F1 117.8(9) . . ?
C3 C2 F1 117.8(10) . . ?
C2 C3 F2 121.7(10) . . ?
C2 C3 C4 119.0(10) . . ?
F2 C3 C4 119.2(10) . . ?
C5 C4 C3 119.6(10) . . ?
C5 C4 F3 119.1(9) . . ?
C3 C4 F3 121.3(10) . . ?
C4 C5 C6 118.1(10) . . ?
C4 C5 F4 121.1(9) . . ?
C6 C5 F4 120.8(10) . . ?
C1 C6 C5 125.3(11) . . ?
C1 C6 F5 118.7(9) . . ?
C5 C6 F5 115.9(9) . . ?
C12 C7 C8 119.2(9) . . ?
C12 C7 P1 121.7(8) . . ?
C8 C7 P1 118.9(8) . . ?
C9 C8 C7 120.9(11) . . ?
C8 C9 C10 120.7(11) . . ?
C9 C10 C11 120.4(11) . . ?
C10 C11 C12 119.2(11) . . ?
C7 C12 C11 119.6(11) . . ?
C14 C13 C18 117.6(12) . . ?
C14 C13 P1 126.7(10) . . ?
C18 C13 P1 115.5(10) . . ?
C13 C14 C15 120.3(12) . . ?
C16 C15 C14 123.5(13) . . ?
C15 C16 C17 117.4(12) . . ?
C16 C17 C18 120.1(12) . . ?
C13 C18 C17 120.2(12) . . ?
C24 C19 C20 118.4(11) . . ?
C24 C19 P2 123.8(9) . . ?
C20 C19 P2 117.8(9) . . ?
C19 C20 C21 120.7(13) . . ?
C22 C21 C20 120.3(14) . . ?
C23 C22 C21 119.7(13) . . ?
C22 C23 C24 122.6(14) . . ?
C19 C24 C23 118.4(13) . . ?
C30 C25 C26 118.6(9) . . ?
C30 C25 P2 124.4(8) . . ?
C26 C25 P2 117.0(8) . . ?
C27 C26 C25 120.5(10) . . ?
C28 C27 C26 121.3(11) . . ?
C27 C28 C29 119.2(10) . . ?
C28 C29 C30 120.3(11) . . ?
C25 C30 C29 120.1(10) . . ?
C32 C31 C33 120.7(9) . . ?
C32 C31 P1 118.9(7) . . ?
C33 C31 P1 120.3(7) . . ?
C31 C32 C33 122.3(9) . 5_666 ?
C31 C33 C32 117.0(9) . 5_666 ?
C31 C33 P2 120.2(7) . . ?
C32 C33 P2 122.5(7) 5_666 . ?
C35 C34 C34 110.8(12) . 2_656 ?
C34 C35 C36 113.2(13) . . ?
C35 C36 C36 112.8(12) . 2_656 ?
C38 C37 C37 111(3) . 2_656 ?
C37 C38 C39 110(4) . . ?
C39 C39 C38 113(3) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(9) . . . . ?
Au C1 C2 C3 177.3(7) . . . . ?
C6 C1 C2 F1 177.4(9) . . . . ?
Au C1 C2 F1 -4.2(9) . . . . ?
C1 C2 C3 F2 176.0(9) . . . . ?
F1 C2 C3 F2 -2.4(11) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
F1 C2 C3 C4 -179.1(10) . . . . ?
C2 C3 C4 C5 1.7(14) . . . . ?
F2 C3 C4 C5 -175.1(10) . . . . ?
C2 C3 C4 F3 -177.6(8) . . . . ?
F2 C3 C4 F3 5.6(15) . . . . ?
C3 C4 C5 C6 -1.0(16) . . . . ?
F3 C4 C5 C6 178.3(9) . . . . ?
C3 C4 C5 F4 -178.8(10) . . . . ?
F3 C4 C5 F4 0.6(16) . . . . ?
C2 C1 C6 C5 1.8(14) . . . . ?
Au C1 C6 C5 -176.6(9) . . . . ?
C2 C1 C6 F5 -177.6(8) . . . . ?
Au C1 C6 F5 4.0(13) . . . . ?
C4 C5 C6 C1 -0.8(17) . . . . ?
F4 C5 C6 C1 176.9(10) . . . . ?
C4 C5 C6 F5 178.6(10) . . . . ?
F4 C5 C6 F5 -3.7(16) . . . . ?
C13 P1 C7 C12 67.3(10) . . . . ?
C31 P1 C7 C12 -44.3(9) . . . . ?
Au P1 C7 C12 -165.1(7) . . . . ?
C13 P1 C7 C8 -117.8(8) . . . . ?
C31 P1 C7 C8 130.6(7) . . . . ?
Au P1 C7 C8 9.8(8) . . . . ?
C12 C7 C8 C9 -0.4(12) . . . . ?
P1 C7 C8 C9 -175.5(7) . . . . ?
C7 C8 C9 C10 -0.7(13) . . . . ?
C8 C9 C10 C11 0.4(17) . . . . ?
C9 C10 C11 C12 0.9(19) . . . . ?
C8 C7 C12 C11 1.7(15) . . . . ?
P1 C7 C12 C11 176.6(9) . . . . ?
C10 C11 C12 C7 -1.9(18) . . . . ?
C7 P1 C13 C14 -18.9(13) . . . . ?
C31 P1 C13 C14 90.9(12) . . . . ?
Au P1 C13 C14 -149.0(10) . . . . ?
C7 P1 C13 C18 155.1(11) . . . . ?
C31 P1 C13 C18 -95.1(12) . . . . ?
Au P1 C13 C18 24.9(13) . . . . ?
C18 C13 C14 C15 3.9(15) . . . . ?
P1 C13 C14 C15 177.8(12) . . . . ?
C13 C14 C15 C16 3.2(17) . . . . ?
C14 C15 C16 C17 -10(2) . . . . ?
C15 C16 C17 C18 10(2) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
P1 C13 C18 C17 -178.0(12) . . . . ?
C16 C17 C18 C13 -4(2) . . . . ?
C25 P2 C19 C24 3.0(10) . . . . ?
C33 P2 C19 C24 -103.5(9) . . . . ?
Au P2 C19 C24 137.6(8) . . . . ?
C25 P2 C19 C20 -172.8(7) . . . . ?
C33 P2 C19 C20 80.7(8) . . . . ?
Au P2 C19 C20 -38.2(10) . . . . ?
C24 C19 C20 C21 -0.6(13) . . . . ?
P2 C19 C20 C21 175.4(9) . . . . ?
C19 C20 C21 C22 -1.4(15) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C20 C19 C24 C23 1.7(16) . . . . ?
P2 C19 C24 C23 -174.1(9) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C19 P2 C25 C30 -88.6(9) . . . . ?
C33 P2 C25 C30 18.3(10) . . . . ?
Au P2 C25 C30 119.0(8) . . . . ?
C19 P2 C25 C26 90.3(7) . . . . ?
C33 P2 C25 C26 -162.8(7) . . . . ?
Au P2 C25 C26 -62.1(7) . . . . ?
C30 C25 C26 C27 0.7(12) . . . . ?
P2 C25 C26 C27 -178.3(8) . . . . ?
C25 C26 C27 C28 0.9(14) . . . . ?
C26 C27 C28 C29 -2.3(17) . . . . ?
C27 C28 C29 C30 2.2(19) . . . . ?
C26 C25 C30 C29 -0.8(15) . . . . ?
P2 C25 C30 C29 178.1(9) . . . . ?
C28 C29 C30 C25 -0.7(19) . . . . ?
C13 P1 C31 C32 -24.1(9) . . . . ?
C7 P1 C31 C32 89.7(8) . . . . ?
Au P1 C31 C32 -145.3(7) . . . . ?
C13 P1 C31 C33 159.2(8) . . . . ?
C7 P1 C31 C33 -87.1(8) . . . . ?
Au P1 C31 C33 37.9(8) . . . . ?
C33 C31 C32 C33 -1.6(16) . . . 5_666 ?
P1 C31 C32 C33 -178.4(7) . . . 5_666 ?
C32 C31 C33 C32 1.5(15) . . . 5_666 ?
P1 C31 C33 C32 178.3(7) . . . 5_666 ?
C32 C31 C33 P2 175.8(7) . . . . ?
P1 C31 C33 P2 -7.5(11) . . . . ?
C25 P2 C33 C31 89.0(8) . . . . ?
C19 P2 C33 C31 -164.5(8) . . . . ?
Au P2 C33 C31 -18.1(8) . . . . ?
C25 P2 C33 C32 -97.1(8) . . . 5_666 ?
C19 P2 C33 C32 9.4(9) . . . 5_666 ?
Au P2 C33 C32 155.8(8) . . . 5_666 ?
C34 C34 C35 C36 -54(2) 2_656 . . . ?
C34 C35 C36 C36 51(3) . . . 2_656 ?
C37 C37 C38 C39 -52(5) 2_656 . . . ?
C37 C38 C39 C39 56(5) . . . 2_656 ?

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
C8 H8 F4 0.95 2.62 3.407(13) 140.9 7_556
C26 H26 F1 0.95 2.50 3.408(13) 159.2 .
C8 H8 F4 0.95 2.62 3.407(13) 140.9 7_556
C26 H26 F1 0.95 2.50 3.408(13) 159.2 .

_refine_diff_density_max         2.165
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.170



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_is1is35
_database_code_depnum_ccdc_archive 'CCDC 2303805'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_is1is35             
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From Au              2.63 eA-3
RESPONSE: This peak, although higher than desired, is close to a Au atom (a heavy atom). Different correction absorption types were tested, and the one affording the best results was chosen.
;
# Added during the CSD deposition process: Thursday 26 October 2023 11:10 AM
# end Validation Reply Form

_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H42 Au2 Cl10 P4'
_chemical_formula_sum            'C66 H42 Au2 Cl10 P4'
_chemical_formula_weight         1707.31
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8447(8)
_cell_length_b                   12.2786(8)
_cell_length_c                   13.4926(11)
_cell_angle_alpha                85.614(3)
_cell_angle_beta                 74.160(2)
_cell_angle_gamma                64.692(2)
_cell_volume                     1704.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.3299.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_preparation       
'Reaction in dichloromethane. Precipitated with hexane,Luminescent'
_exptl_crystal_recrystallization_method 'from a cyclohexane solution'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38924
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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           30.0
_diffrn_source_power             1.5
_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                6486
_reflns_number_total             8106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.690
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+2.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C1, C2, C3, C4, C5, C6, Cl1, Cl2, Cl3, Cl4, Cl5
 with sigma of 0.1
 C7, C8, C9, C10, C11, C12
 with sigma of 0.1
 C13, C14, C15, C16, C17, C18
 with sigma of 0.1
 C19, C20, C21, C22, C23, C24
 with sigma of 0.1
 C25, C26, C271, C28, C29, C30
 with sigma of 0.1
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C271, C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C271(H271), C28(H28), C29(H29), C30(H30), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Au Au 0.59003(2) 0.29627(2) 0.19308(2) 0.03804(8) Uani 1 1 d . . . . .
C1 C 0.6558(6) 0.1476(5) 0.0984(4) 0.0320(11) Uani 1 1 d . U . . .
C2 C 0.7749(5) 0.0495(5) 0.0935(4) 0.0301(11) Uani 1 1 d . U . . .
C3 C 0.8313(5) -0.0467(5) 0.0210(4) 0.0325(11) Uani 1 1 d . U . . .
C4 C 0.7659(6) -0.0444(5) -0.0517(5) 0.0328(11) Uani 1 1 d . U . . .
C5 C 0.6473(6) 0.0490(5) -0.0492(5) 0.0343(12) Uani 1 1 d . U . . .
C6 C 0.5935(6) 0.1424(5) 0.0258(5) 0.0356(12) Uani 1 1 d . U . . .
Cl1 Cl 0.85741(14) 0.04646(13) 0.18329(12) 0.0365(3) Uani 1 1 d . . . . .
Cl2 Cl 0.97739(14) -0.16602(13) 0.01954(13) 0.0404(3) Uani 1 1 d . . . . .
Cl3 Cl 0.83692(18) -0.15720(14) -0.14737(14) 0.0503(4) Uani 1 1 d . . . . .
Cl4 Cl 0.56532(17) 0.04845(13) -0.13717(12) 0.0429(3) Uani 1 1 d . . . . .
Cl5 Cl 0.44336(15) 0.25820(13) 0.02846(13) 0.0428(3) Uani 1 1 d . . . . .
P1 P 0.54632(13) 0.48172(12) 0.25419(11) 0.0273(3) Uani 1 1 d . . . . .
P2 P 0.44397(14) 0.30087(13) 0.39992(11) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.4019(5) 0.6026(5) 0.2301(4) 0.0293(11) Uani 1 1 d . U . . .
C8 C 0.3637(6) 0.5887(6) 0.1451(5) 0.0382(13) Uani 1 1 d . U . . .
H8 H 0.4116 0.5166 0.1028 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2559(6) 0.6796(6) 0.1217(6) 0.0475(15) Uani 1 1 d . U . . .
H9 H 0.2303 0.6694 0.0635 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1859(6) 0.7846(6) 0.1824(6) 0.0452(15) Uani 1 1 d . U . . .
H10 H 0.1123 0.8469 0.1660 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2236(6) 0.7988(6) 0.2679(5) 0.0436(14) Uani 1 1 d . U . . .
H11 H 0.1751 0.8710 0.3100 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3311(6) 0.7087(5) 0.2925(5) 0.0370(12) Uani 1 1 d . U . . .
H12 H 0.3563 0.7189 0.3509 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6784(5) 0.5260(5) 0.2002(4) 0.0276(10) Uani 1 1 d . U . . .
C14 C 0.8030(5) 0.4353(5) 0.1699(4) 0.0325(11) Uani 1 1 d . U . . .
H14 H 0.8169 0.3533 0.1769 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9076(6) 0.4636(6) 0.1294(5) 0.0386(13) Uani 1 1 d . U . . .
H15 H 0.9926 0.4010 0.1075 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8887(6) 0.5830(5) 0.1208(5) 0.0358(12) Uani 1 1 d . U . . .
H16 H 0.9606 0.6022 0.0941 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7640(6) 0.6746(6) 0.1513(5) 0.0395(13) Uani 1 1 d . U . . .
H17 H 0.7508 0.7566 0.1458 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6580(6) 0.6463(5) 0.1901(4) 0.0327(11) Uani 1 1 d . U . . .
H18 H 0.5726 0.7088 0.2096 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4139(6) 0.2121(5) 0.5105(5) 0.0345(12) Uani 1 1 d . U . . .
C20 C 0.2932(6) 0.2158(5) 0.5610(5) 0.0391(13) Uani 1 1 d . U . . .
H20 H 0.2184 0.2706 0.5411 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2821(7) 0.1390(6) 0.6408(5) 0.0486(16) Uani 1 1 d . U . . .
H21 H 0.1996 0.1415 0.6753 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3898(8) 0.0599(6) 0.6697(5) 0.0506(16) Uani 1 1 d . U . . .
H22 H 0.3815 0.0074 0.7238 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5098(7) 0.0560(5) 0.6209(5) 0.0440(14) Uani 1 1 d . U . . .
H23 H 0.5839 0.0020 0.6422 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5225(6) 0.1306(5) 0.5412(5) 0.0382(13) Uani 1 1 d . U . . .
H24 H 0.6057 0.1266 0.5067 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2845(6) 0.3899(5) 0.3777(5) 0.0338(12) Uani 1 1 d . U . . .
C26 C 0.1986(6) 0.5008(6) 0.4268(5) 0.0475(16) Uani 1 1 d . U . . .
H26 H 0.2193 0.5320 0.4783 0.057 Uiso 1 1 calc R U . . .
C271 C 0.0831(7) 0.5665(7) 0.4017(6) 0.0533(18) Uani 1 1 d . U . . .
H271 H 0.0257 0.6428 0.4359 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0496(8) 0.5242(7) 0.3290(6) 0.0547(18) Uani 1 1 d . U . . .
H28 H -0.0307 0.5686 0.3128 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1379(9) 0.4131(8) 0.2794(8) 0.074(3) Uani 1 1 d . U . . .
H29 H 0.1179 0.3824 0.2271 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2522(8) 0.3472(7) 0.3036(7) 0.061(2) Uani 1 1 d . U . . .
H30 H 0.3098 0.2712 0.2690 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4735(5) 0.4142(5) 0.4568(4) 0.0287(11) Uani 1 1 d . U . . .
C32 C 0.5225(5) 0.4898(5) 0.3930(4) 0.0265(10) Uani 1 1 d . U . . .
C33 C 0.4511(5) 0.4276(5) 0.5635(4) 0.0282(11) Uani 1 1 d . U . . .
H33 H 0.4167 0.3788 0.6076 0.034 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 2.042(5) . ?
Au P1 2.2758(14) . ?
Au P2 2.8442(15) . ?
C1 C2 1.398(8) . ?
C1 C6 1.398(8) . ?
C2 C3 1.395(8) . ?
C2 Cl1 1.741(6) . ?
C3 C4 1.398(8) . ?
C3 Cl2 1.720(6) . ?
C4 C5 1.376(8) . ?
C4 Cl3 1.726(6) . ?
C5 C6 1.395(8) . ?
C5 Cl4 1.728(6) . ?
C6 Cl5 1.731(6) . ?
P1 C7 1.815(5) . ?
P1 C13 1.821(6) . ?
P1 C32 1.820(5) . ?
P2 C19 1.826(6) . ?
P2 C25 1.830(6) . ?
P2 C31 1.837(5) . ?
C7 C8 1.388(8) . ?
C7 C12 1.398(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 C18 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(9) . ?
C19 C24 1.398(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C25 C30 1.370(9) . ?
C26 H26 0.9500 . ?
C26 C271 1.380(10) . ?
C271 H271 0.9500 . ?
C271 C28 1.362(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(8) . ?
C31 C33 1.400(8) . ?
C32 C33 1.391(7) 2_666 ?
C33 C32 1.391(7) 2_666 ?
C33 H33 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 P1 162.55(15) . . ?
C1 Au P2 119.34(15) . . ?
P1 Au P2 78.10(5) . . ?
C2 C1 Au 121.7(4) . . ?
C2 C1 C6 115.2(5) . . ?
C6 C1 Au 122.6(4) . . ?
C1 C2 Cl1 118.4(4) . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 Cl1 118.0(4) . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 Cl2 121.7(5) . . ?
C4 C3 Cl2 120.1(4) . . ?
C3 C4 Cl3 119.6(4) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 Cl3 119.9(5) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 Cl4 120.0(4) . . ?
C6 C5 Cl4 120.7(5) . . ?
C1 C6 Cl5 118.3(4) . . ?
C5 C6 C1 123.0(5) . . ?
C5 C6 Cl5 118.6(5) . . ?
C7 P1 Au 114.34(19) . . ?
C7 P1 C13 106.4(2) . . ?
C7 P1 C32 105.3(2) . . ?
C13 P1 Au 112.57(18) . . ?
C32 P1 Au 113.06(17) . . ?
C32 P1 C13 104.4(2) . . ?
C19 P2 Au 146.16(19) . . ?
C19 P2 C25 104.6(3) . . ?
C19 P2 C31 102.2(3) . . ?
C25 P2 Au 96.32(19) . . ?
C25 P2 C31 102.4(3) . . ?
C31 P2 Au 98.80(18) . . ?
C8 C7 P1 117.9(4) . . ?
C8 C7 C12 119.8(5) . . ?
C12 C7 P1 122.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C14 C13 P1 117.8(4) . . ?
C14 C13 C18 119.8(5) . . ?
C18 C13 P1 122.4(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.6(5) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P2 124.5(5) . . ?
C20 C19 C24 118.9(6) . . ?
C24 C19 P2 116.5(5) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 123.6(5) . . ?
C30 C25 P2 117.8(5) . . ?
C30 C25 C26 118.5(6) . . ?
C25 C26 H26 119.7 . . ?
C271 C26 C25 120.5(6) . . ?
C271 C26 H26 119.7 . . ?
C26 C271 H271 119.3 . . ?
C28 C271 C26 121.4(7) . . ?
C28 C271 H271 119.3 . . ?
C271 C28 H28 121.3 . . ?
C271 C28 C29 117.4(7) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(7) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 P2 120.5(4) . . ?
C33 C31 P2 121.8(4) . . ?
C33 C31 C32 117.7(5) . . ?
C31 C32 P1 119.8(4) . . ?
C33 C32 P1 120.0(4) 2_666 . ?
C33 C32 C31 120.1(5) 2_666 . ?
C31 C33 H33 118.9 . . ?
C32 C33 C31 122.2(5) 2_666 . ?
C32 C33 H33 118.9 2_666 . ?

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
C18 H18 Cl4 0.95 2.96 3.701(6) 135.7 2_665

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
Au C1 C2 C3 -171.5(4) . . . . ?
Au C1 C2 Cl1 8.9(5) . . . . ?
Au C1 C6 C5 170.3(5) . . . . ?
Au C1 C6 Cl5 -9.0(7) . . . . ?
Au P1 C7 C8 -27.1(5) . . . . ?
Au P1 C7 C12 154.3(4) . . . . ?
Au P1 C13 C14 -28.3(5) . . . . ?
Au P1 C13 C18 152.7(4) . . . . ?
Au P1 C32 C31 -28.9(5) . . . . ?
Au P1 C32 C33 152.9(4) . . . 2_666 ?
Au P2 C19 C20 -125.6(4) . . . . ?
Au P2 C19 C24 50.7(6) . . . . ?
Au P2 C25 C26 -119.8(5) . . . . ?
Au P2 C25 C30 56.1(6) . . . . ?
Au P2 C31 C32 16.0(4) . . . . ?
Au P2 C31 C33 -162.8(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 Cl2 -179.2(4) . . . . ?
C2 C1 C6 C5 -2.5(8) . . . . ?
C2 C1 C6 Cl5 178.3(4) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C2 C3 C4 Cl3 176.2(4) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C3 C4 C5 Cl4 -178.1(4) . . . . ?
C4 C5 C6 C1 1.5(9) . . . . ?
C4 C5 C6 Cl5 -179.3(5) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C6 C1 C2 Cl1 -178.3(4) . . . . ?
Cl1 C2 C3 C4 -179.6(4) . . . . ?
Cl1 C2 C3 Cl2 0.4(5) . . . . ?
Cl2 C3 C4 C5 178.1(5) . . . . ?
Cl2 C3 C4 Cl3 -3.8(7) . . . . ?
Cl3 C4 C5 C6 -177.3(5) . . . . ?
Cl3 C4 C5 Cl4 3.9(7) . . . . ?
Cl4 C5 C6 C1 -179.7(5) . . . . ?
Cl4 C5 C6 Cl5 -0.5(7) . . . . ?
P1 C7 C8 C9 -178.4(5) . . . . ?
P1 C7 C12 C11 178.3(5) . . . . ?
P1 C13 C14 C15 -179.2(4) . . . . ?
P1 C13 C18 C17 177.8(5) . . . . ?
P2 C19 C20 C21 176.2(5) . . . . ?
P2 C19 C24 C23 -177.2(5) . . . . ?
P2 C25 C26 C271 176.0(5) . . . . ?
P2 C25 C30 C29 -176.1(8) . . . . ?
P2 C31 C32 P1 4.1(6) . . . . ?
P2 C31 C32 C33 -177.7(4) . . . 2_666 ?
P2 C31 C33 C32 177.7(4) . . . 2_666 ?
C7 P1 C13 C14 -154.2(4) . . . . ?
C7 P1 C13 C18 26.8(5) . . . . ?
C7 P1 C32 C31 96.6(4) . . . . ?
C7 P1 C32 C33 -81.6(5) . . . 2_666 ?
C7 C8 C9 C10 0.1(9) . . . . ?
C8 C7 C12 C11 -0.2(9) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 C11 C12 C7 0.0(10) . . . . ?
C12 C7 C8 C9 0.2(8) . . . . ?
C13 P1 C7 C8 97.7(4) . . . . ?
C13 P1 C7 C12 -80.8(5) . . . . ?
C13 P1 C32 C31 -151.6(4) . . . . ?
C13 P1 C32 C33 30.3(5) . . . 2_666 ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
C14 C15 C16 C17 -1.0(9) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C16 C17 C18 C13 1.4(9) . . . . ?
C18 C13 C14 C15 -0.2(8) . . . . ?
C19 P2 C25 C26 87.0(5) . . . . ?
C19 P2 C25 C30 -97.1(6) . . . . ?
C19 P2 C31 C32 169.3(4) . . . . ?
C19 P2 C31 C33 -9.5(5) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C20 C19 C24 C23 -0.7(8) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C22 C23 C24 C19 1.2(9) . . . . ?
C24 C19 C20 C21 0.0(8) . . . . ?
C25 P2 C19 C20 0.8(5) . . . . ?
C25 P2 C19 C24 177.1(4) . . . . ?
C25 P2 C31 C32 -82.5(5) . . . . ?
C25 P2 C31 C33 98.7(5) . . . . ?
C25 C26 C271 C28 0.6(10) . . . . ?
C26 C25 C30 C29 0.0(12) . . . . ?
C26 C271 C28 C29 -1.4(13) . . . . ?
C271 C28 C29 C30 1.5(15) . . . . ?
C28 C29 C30 C25 -0.9(16) . . . . ?
C30 C25 C26 C271 0.1(9) . . . . ?
C31 P2 C19 C20 107.3(5) . . . . ?
C31 P2 C19 C24 -76.4(5) . . . . ?
C31 P2 C25 C26 -19.3(6) . . . . ?
C31 P2 C25 C30 156.6(6) . . . . ?
C32 P1 C7 C8 -151.8(4) . . . . ?
C32 P1 C7 C12 29.6(5) . . . . ?
C32 P1 C13 C14 94.7(4) . . . . ?
C32 P1 C13 C18 -84.2(5) . . . . ?
C32 C31 C33 C32 -1.1(9) . . . 2_666 ?
C33 C31 C32 P1 -177.0(4) . . . . ?
C33 C31 C32 C33 1.1(8) . . . 2_666 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 54 electrons were 
found in a volume of 249Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 249.3 53.8 '1 hexane'
2 0.192 0.485 0.056 9.2 0.0 ?
3 0.808 0.515 0.944 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id is35
_olex2_submission_special_instructions 'No special instructions were received'
