# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2259111'
loop_
_audit_author_name
_audit_author_address
'Maria Rodriguez-Castillo'
;University of La Rioja
Spain
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Au Cl O2 P'
_chemical_formula_sum            'C20 H17 Au Cl O2 P'
_chemical_formula_weight         552.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7021(5)
_cell_length_b                   11.0081(5)
_cell_length_c                   15.3756(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.695(2)
_cell_angle_gamma                90
_cell_volume                     1915.86(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    7.912
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.3469.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3619
_reflns_number_total             4580
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.054
_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)+(0.0290P)²+1.5074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18)
1.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30008(2) 0.62064(2) 0.46913(2) 0.05898(7) Uani 1 1 d . . . . .
Cl1 Cl 0.28332(11) 0.76515(12) 0.36038(9) 0.0784(3) Uani 1 1 d . . . . .
P1 P 0.31222(9) 0.47333(9) 0.57063(7) 0.0489(2) Uani 1 1 d . . . . .
O1 O 0.8482(3) 0.5505(3) 0.8662(2) 0.0788(10) Uani 1 1 d . . . . .
O2 O 0.7840(3) 0.3817(3) 0.9170(3) 0.0835(11) Uani 1 1 d . . . . .
C1 C 0.3142(4) 0.3267(4) 0.5184(3) 0.0511(8) Uani 1 1 d . . . . .
C2 C 0.3998(4) 0.2412(5) 0.5492(3) 0.0710(12) Uani 1 1 d . . . . .
H2 H 0.460504 0.257525 0.599981 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3972(7) 0.1310(5) 0.5057(5) 0.0967(19) Uani 1 1 d . . . . .
H3 H 0.456419 0.074214 0.527359 0.116 Uiso 1 1 calc R . . . .
C4 C 0.3094(7) 0.1044(5) 0.4318(5) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.307960 0.029784 0.403249 0.114 Uiso 1 1 calc R . . . .
C5 C 0.2225(6) 0.1889(6) 0.3996(4) 0.0901(17) Uani 1 1 d . . . . .
H5 H 0.162209 0.171349 0.348823 0.108 Uiso 1 1 calc R . . . .
C6 C 0.2240(5) 0.3008(5) 0.4426(3) 0.0719(12) Uani 1 1 d . . . . .
H6 H 0.164990 0.357755 0.420588 0.086 Uiso 1 1 calc R . . . .
C7 C 0.1887(3) 0.4678(4) 0.6223(3) 0.0522(9) Uani 1 1 d . . . . .
C8 C 0.1240(4) 0.3634(4) 0.6247(3) 0.0662(11) Uani 1 1 d . . . . .
H8 H 0.144576 0.291550 0.600630 0.079 Uiso 1 1 calc R . . . .
C9 C 0.0296(4) 0.3651(6) 0.6622(3) 0.0791(14) Uani 1 1 d . . . . .
H9 H -0.014510 0.294769 0.661920 0.095 Uiso 1 1 calc R . . . .
C10 C -0.0006(5) 0.4686(7) 0.7000(3) 0.0892(18) Uani 1 1 d . . . . .
H10 H -0.064752 0.469063 0.725419 0.107 Uiso 1 1 calc R . . . .
C11 C 0.0645(5) 0.5709(7) 0.7000(4) 0.0956(19) Uani 1 1 d . . . . .
H11 H 0.045497 0.641193 0.726855 0.115 Uiso 1 1 calc R . . . .
C12 C 0.1593(4) 0.5720(5) 0.6603(4) 0.0764(14) Uani 1 1 d . . . . .
H12 H 0.202194 0.642928 0.659677 0.092 Uiso 1 1 calc R . . . .
C13 C 0.4437(3) 0.4803(4) 0.6630(3) 0.0517(8) Uani 1 1 d . . . . .
C14 C 0.5357(4) 0.5580(4) 0.6580(3) 0.0565(9) Uani 1 1 d . . . . .
H14 H 0.527131 0.610282 0.609261 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6394(4) 0.5576(4) 0.7249(3) 0.0581(10) Uani 1 1 d . . . . .
H15 H 0.699774 0.610932 0.721647 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6544(3) 0.4791(4) 0.7966(3) 0.0538(9) Uani 1 1 d . . . . .
C17 C 0.5629(4) 0.4035(4) 0.8037(3) 0.0627(11) Uani 1 1 d . . . . .
H17 H 0.572037 0.351226 0.852538 0.075 Uiso 1 1 calc R . . . .
C18 C 0.4573(4) 0.4061(4) 0.7376(3) 0.0612(10) Uani 1 1 d . . . . .
H18 H 0.394744 0.357374 0.743519 0.073 Uiso 1 1 calc R . . . .
C19 C 0.7726(4) 0.4767(4) 0.8635(3) 0.0601(10) Uani 1 1 d . . . . .
C20 C 0.8967(5) 0.3688(6) 0.9829(4) 0.107(2) Uani 1 1 d . . . . .
H20A H 0.959226 0.367560 0.952805 0.161 Uiso 1 1 calc GR . . . .
H20B H 0.897330 0.294357 1.015504 0.161 Uiso 1 1 calc GR . . . .
H20C H 0.908039 0.436059 1.023981 0.161 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2800(12) . ?
Au1 P1 2.2300(10) . ?
P1 C1 1.806(4) . ?
P1 C7 1.819(4) . ?
P1 C13 1.812(4) . ?
O1 C19 1.194(5) . ?
O2 C19 1.315(5) . ?
O2 C20 1.452(6) . ?
C1 C2 1.368(6) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(6) . ?
C7 C12 1.371(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(6) . ?
C13 C18 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 C17 1.383(6) . ?
C16 C19 1.500(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 177.37(5) . . ?
C1 P1 Au1 110.15(13) . . ?
C1 P1 C7 105.40(19) . . ?
C1 P1 C13 106.39(18) . . ?
C7 P1 Au1 114.43(14) . . ?
C13 P1 Au1 114.12(14) . . ?
C13 P1 C7 105.68(18) . . ?
C19 O2 C20 116.3(4) . . ?
C2 C1 P1 123.5(3) . . ?
C2 C1 C6 118.9(4) . . ?
C6 C1 P1 117.6(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 122.8(3) . . ?
C12 C7 P1 118.1(4) . . ?
C12 C7 C8 119.1(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.5(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 119.8(3) . . ?
C18 C13 P1 121.4(3) . . ?
C18 C13 C14 118.7(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 C19 118.0(4) . . ?
C17 C16 C19 122.2(4) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O1 C19 O2 124.2(4) . . ?
O1 C19 C16 123.9(4) . . ?
O2 C19 C16 111.9(4) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2259112'
loop_
_audit_author_name
_audit_author_address
'Maria Rodriguez-Castillo'
;University of La Rioja
Spain
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Au Cl O4 P2, C H4 O'
_chemical_formula_sum            'C39 H34 Au Cl O5 P2'
_chemical_formula_weight         877.02
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   25.3936(11)
_cell_length_b                   11.0814(4)
_cell_length_c                   15.6192(6)
_cell_angle_alpha                90
_cell_angle_beta                 120.8470(10)
_cell_angle_gamma                90
_cell_volume                     3773.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.0294
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.3469.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49858
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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                3482
_reflns_number_total             4506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+5.8958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O3(0.5) H3A(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.500000 0.51012(2) 0.750000 0.05614(11) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.7680(2) 0.750000 0.1094(10) Uani 1 2 d S T P . .
P1 P 0.41106(6) 0.47239(11) 0.60046(9) 0.0510(3) Uani 1 1 d . . . . .
O1 O 0.3989(2) 0.9025(4) 0.2868(4) 0.0887(13) Uani 1 1 d . . . . .
H1 H 0.388567 0.966401 0.255899 0.133 Uiso 1 1 calc R U . . .
O2 O 0.2977(2) 0.8706(4) 0.2120(4) 0.0953(14) Uani 1 1 d . . . . .
C1 C 0.3919(2) 0.5795(4) 0.4999(4) 0.0560(11) Uani 1 1 d . . . . .
C2 C 0.4391(3) 0.6410(6) 0.4979(5) 0.0735(16) Uani 1 1 d . . . . .
H2 H 0.479787 0.626254 0.546423 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4250(3) 0.7239(6) 0.4233(5) 0.0751(16) Uani 1 1 d . . . . .
H3 H 0.456672 0.762895 0.421091 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3656(3) 0.7504(4) 0.3526(4) 0.0587(12) Uani 1 1 d . . . . .
C5 C 0.3186(3) 0.6898(5) 0.3543(4) 0.0670(13) Uani 1 1 d . . . . .
H5 H 0.278083 0.706534 0.305990 0.080 Uiso 1 1 calc R U . . .
C6 C 0.3309(3) 0.6044(5) 0.4270(4) 0.0652(13) Uani 1 1 d . . . . .
H6 H 0.298959 0.564041 0.427532 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3497(3) 0.8457(5) 0.2748(5) 0.0711(15) Uani 1 1 d . . . . .
C8 C 0.3454(2) 0.4702(4) 0.6175(4) 0.0539(11) Uani 1 1 d . . . . .
C9 C 0.3453(3) 0.5464(6) 0.6866(4) 0.0656(13) Uani 1 1 d . . . . .
H9 H 0.379502 0.594060 0.726127 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2950(3) 0.5532(7) 0.6983(5) 0.0757(15) Uani 1 1 d . . . . .
H10 H 0.294870 0.606431 0.744251 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2451(3) 0.4805(6) 0.6415(6) 0.0806(17) Uani 1 1 d . . . . .
H11 H 0.211747 0.482691 0.650752 0.097 Uiso 1 1 calc R U . . .
C12 C 0.2441(3) 0.4052(6) 0.5717(6) 0.089(2) Uani 1 1 d . . . . .
H12 H 0.209733 0.357783 0.532520 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2945(3) 0.3991(5) 0.5589(6) 0.0783(17) Uani 1 1 d . . . . .
H13 H 0.293882 0.347718 0.511344 0.094 Uiso 1 1 calc R U . . .
C14 C 0.4139(2) 0.3255(4) 0.5524(4) 0.0540(11) Uani 1 1 d . . . . .
C15 C 0.4011(3) 0.3076(6) 0.4555(4) 0.0715(15) Uani 1 1 d . . . . .
H15 H 0.388527 0.371860 0.411032 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4072(3) 0.1923(7) 0.4255(6) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.398130 0.180166 0.360344 0.106 Uiso 1 1 calc R U . . .
C17 C 0.4263(3) 0.0977(6) 0.4898(6) 0.0836(19) Uani 1 1 d . . . . .
H17 H 0.431494 0.022233 0.469085 0.100 Uiso 1 1 calc R U . . .
C18 C 0.4379(3) 0.1127(5) 0.5841(6) 0.0837(19) Uani 1 1 d . . . . .
H18 H 0.449555 0.047027 0.627080 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4323(3) 0.2275(5) 0.6170(5) 0.0682(14) Uani 1 1 d . . . . .
H19 H 0.440846 0.237871 0.681990 0.082 Uiso 1 1 calc R U . . .
O3 O 0.3806(3) 0.8947(5) 0.6889(5) 0.0534(16) Uani 0.5 1 d . . P . .
H3A H 0.400171 0.949983 0.683607 0.080 Uiso 0.5 1 calc R U P . .
C20 C 0.3370(5) 0.8595(9) 0.5991(9) 0.067(3) Uani 0.5 1 d . . P . .
H20A H 0.311368 0.926968 0.563584 0.100 Uiso 0.5 1 calc R U P . .
H20B H 0.312725 0.797681 0.605419 0.100 Uiso 0.5 1 calc R U P . .
H20C H 0.355438 0.828159 0.563232 0.100 Uiso 0.5 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
Au1 Cl1 2.857(2) . ?
Au1 P1 2.3068(12) . ?
Au1 P1 2.3068(13) 2_656 ?
P1 C1 1.824(5) . ?
P1 C8 1.818(5) . ?
P1 C14 1.810(5) . ?
O1 H1 0.8200 . ?
O1 C7 1.324(8) . ?
O2 C7 1.206(8) . ?
C1 C2 1.392(7) . ?
C1 C6 1.402(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(8) . ?
C4 C5 1.384(8) . ?
C4 C7 1.500(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.372(8) . ?
C8 C13 1.384(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(7) . ?
C14 C19 1.390(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(8) . ?
C19 H19 0.9300 . ?
O3 H3A 0.8200 . ?
O3 C20 1.324(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 100.44(3) 2_656 . ?
P1 Au1 Cl1 100.44(3) . . ?
P1 Au1 P1 159.12(6) . 2_656 ?
C1 P1 Au1 116.36(17) . . ?
C8 P1 Au1 110.47(18) . . ?
C8 P1 C1 106.0(2) . . ?
C14 P1 Au1 110.91(17) . . ?
C14 P1 C1 106.1(2) . . ?
C14 P1 C8 106.4(2) . . ?
C7 O1 H1 109.5 . . ?
C2 C1 P1 119.0(4) . . ?
C2 C1 C6 119.4(5) . . ?
C6 C1 P1 121.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 C7 122.2(5) . . ?
C5 C4 C7 118.7(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
O1 C7 C4 112.2(6) . . ?
O2 C7 O1 124.5(6) . . ?
O2 C7 C4 123.3(6) . . ?
C9 C8 P1 118.6(4) . . ?
C9 C8 C13 119.5(5) . . ?
C13 C8 P1 121.8(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.5(6) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 122.9(4) . . ?
C15 C14 C19 118.9(5) . . ?
C19 C14 P1 118.1(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.0(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 O3 H3A 109.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 C2 28.5(5) . . . . ?
Au1 P1 C1 C6 -149.0(4) . . . . ?
Au1 P1 C8 C9 34.2(5) . . . . ?
Au1 P1 C8 C13 -149.5(4) . . . . ?
Au1 P1 C14 C15 -129.2(4) . . . . ?
Au1 P1 C14 C19 47.9(5) . . . . ?
P1 C1 C2 C3 -178.6(5) . . . . ?
P1 C1 C6 C5 177.6(4) . . . . ?
P1 C8 C9 C10 176.2(5) . . . . ?
P1 C8 C13 C12 -176.9(5) . . . . ?
P1 C14 C15 C16 176.8(5) . . . . ?
P1 C14 C19 C18 -177.0(5) . . . . ?
C1 P1 C8 C9 -92.6(5) . . . . ?
C1 P1 C8 C13 83.7(5) . . . . ?
C1 P1 C14 C15 -1.9(5) . . . . ?
C1 P1 C14 C19 175.2(4) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C3 C4 C5 -1.9(9) . . . . ?
C2 C3 C4 C7 176.3(6) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C3 C4 C7 O1 -3.2(8) . . . . ?
C3 C4 C7 O2 -179.8(6) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C5 C4 C7 O1 175.0(5) . . . . ?
C5 C4 C7 O2 -1.6(8) . . . . ?
C6 C1 C2 C3 -1.1(9) . . . . ?
C7 C4 C5 C6 -177.5(5) . . . . ?
C8 P1 C1 C2 151.7(5) . . . . ?
C8 P1 C1 C6 -25.8(5) . . . . ?
C8 P1 C14 C15 110.6(5) . . . . ?
C8 P1 C14 C19 -72.2(5) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C9 C8 C13 C12 -0.6(9) . . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C10 C11 C12 C13 1.5(11) . . . . ?
C11 C12 C13 C8 -0.1(11) . . . . ?
C13 C8 C9 C10 -0.1(9) . . . . ?
C14 P1 C1 C2 -95.4(5) . . . . ?
C14 P1 C1 C6 87.1(5) . . . . ?
C14 P1 C8 C9 154.7(4) . . . . ?
C14 P1 C8 C13 -29.0(5) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
C15 C16 C17 C18 2.2(11) . . . . ?
C16 C17 C18 C19 -2.3(11) . . . . ?
C17 C18 C19 C14 1.0(10) . . . . ?
C19 C14 C15 C16 -0.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2265143'
loop_
_audit_author_name
_audit_author_address
'Claudia Graiff'
;University of Parma
Italy
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 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         ?
_chemical_formula_sum            'C72 H46 Au B F24 O4 P2'
_chemical_formula_weight         1700.80

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   24.900(6)
_cell_length_b                   16.943(3)
_cell_length_c                   17.711(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.237(7)
_cell_angle_gamma                90
_cell_volume                     7174(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4
_cell_measurement_theta_max      19

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95422
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.852
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16509
_reflns_number_gt                9188
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0686P)²+3.3003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         16509
_refine_ls_number_parameters     939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6116(2) 0.5851(4) 1.0962(3) 0.0566(14) Uani 1 1 d . . . . .
C2 C 0.6294(3) 0.6557(4) 1.1326(4) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.6595 0.6820 1.1226 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6028(3) 0.6879(5) 1.1839(5) 0.103(3) Uani 1 1 d . . . . .
H3 H 0.6141 0.7367 1.2070 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5596(3) 0.6479(6) 1.2009(5) 0.090(2) Uani 1 1 d . . . . .
H4 H 0.5419 0.6689 1.2361 0.108 Uiso 1 1 calc R U . . .
C5 C 0.5435(3) 0.5783(5) 1.1661(5) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.5139 0.5516 1.1772 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5689(2) 0.5458(4) 1.1153(4) 0.0698(17) Uani 1 1 d . . . . .
H6 H 0.5574 0.4967 1.0932 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6101(3) 0.5782(4) 0.9300(4) 0.0663(16) Uani 1 1 d . . . . .
C8 C 0.5587(3) 0.6148(4) 0.9132(5) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.5428 0.6270 0.9534 0.102 Uiso 1 1 calc R U . . .
C9 C 0.5308(4) 0.6337(5) 0.8356(6) 0.107(3) Uani 1 1 d . . . . .
H9 H 0.4961 0.6584 0.8241 0.128 Uiso 1 1 calc R U . . .
C10 C 0.5533(5) 0.6165(6) 0.7782(6) 0.103(3) Uani 1 1 d . . . . .
C11 C 0.6041(5) 0.5814(5) 0.7932(5) 0.108(3) Uani 1 1 d . . . . .
H11 H 0.6190 0.5695 0.7518 0.129 Uiso 1 1 calc R U . . .
C12 C 0.6347(4) 0.5627(5) 0.8712(4) 0.094(2) Uani 1 1 d . . . . .
H12 H 0.6703 0.5407 0.8823 0.113 Uiso 1 1 calc R U . . .
C13 C 0.6371(3) 0.4404(4) 1.0287(4) 0.0602(15) Uani 1 1 d . . . . .
C14 C 0.6669(3) 0.3971(4) 1.0919(5) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.6925 0.4222 1.1334 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6593(4) 0.3164(5) 1.0947(5) 0.107(3) Uani 1 1 d . . . . .
H15 H 0.6787 0.2878 1.1387 0.129 Uiso 1 1 calc R U . . .
C16 C 0.6236(5) 0.2790(5) 1.0329(6) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.6197 0.2244 1.0341 0.139 Uiso 1 1 calc R U . . .
C17 C 0.5935(4) 0.3205(5) 0.9693(5) 0.115(3) Uani 1 1 d . . . . .
H17 H 0.5687 0.2944 0.9276 0.139 Uiso 1 1 calc R U . . .
C18 C 0.5998(3) 0.4017(4) 0.9669(5) 0.090(2) Uani 1 1 d . . . . .
H18 H 0.5789 0.4303 0.9238 0.108 Uiso 1 1 calc R U . . .
C19 C 0.8675(2) 0.5505(3) 1.0353(3) 0.0502(13) Uani 1 1 d . . . . .
C20 C 0.9135(2) 0.5068(4) 1.0728(3) 0.0639(16) Uani 1 1 d . . . . .
H20 H 0.9287 0.5116 1.1269 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9376(2) 0.4554(4) 1.0305(4) 0.0633(15) Uani 1 1 d . . . . .
H21 H 0.9687 0.4256 1.0563 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9154(2) 0.4485(3) 0.9506(3) 0.0547(14) Uani 1 1 d . . . . .
C23 C 0.8695(3) 0.4937(4) 0.9121(4) 0.0699(17) Uani 1 1 d . . . . .
H23 H 0.8548 0.4901 0.8579 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8462(3) 0.5438(4) 0.9549(4) 0.0705(17) Uani 1 1 d . . . . .
H24 H 0.8153 0.5739 0.9290 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8690(3) 0.6086(4) 1.1896(3) 0.0588(15) Uani 1 1 d . . . . .
C26 C 0.8522(4) 0.5513(5) 1.2324(4) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.8201 0.5223 1.2096 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8825(5) 0.5360(5) 1.3092(5) 0.115(3) Uani 1 1 d . . . . .
H27 H 0.8717 0.4956 1.3374 0.138 Uiso 1 1 calc R U . . .
C28 C 0.9286(5) 0.5812(6) 1.3433(5) 0.110(3) Uani 1 1 d . . . . .
H28 H 0.9494 0.5713 1.3948 0.132 Uiso 1 1 calc R U . . .
C29 C 0.9443(3) 0.6412(6) 1.3014(5) 0.101(3) Uani 1 1 d . . . . .
H29 H 0.9747 0.6732 1.3251 0.121 Uiso 1 1 calc R U . . .
C30 C 0.9148(3) 0.6534(5) 1.2251(4) 0.082(2) Uani 1 1 d . . . . .
H30 H 0.9261 0.6929 1.1964 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8460(2) 0.7143(3) 1.0539(3) 0.0538(13) Uani 1 1 d . . . . .
C32 C 0.8955(3) 0.7301(4) 1.0361(4) 0.0739(18) Uani 1 1 d . . . . .
H32 H 0.9220 0.6904 1.0407 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9057(3) 0.8035(5) 1.0118(5) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.9394 0.8136 1.0006 0.113 Uiso 1 1 calc R U . . .
C34 C 0.8675(3) 0.8621(4) 1.0037(4) 0.088(2) Uani 1 1 d . . . . .
H34 H 0.8750 0.9121 0.9875 0.106 Uiso 1 1 calc R U . . .
C35 C 0.8180(3) 0.8473(4) 1.0195(4) 0.085(2) Uani 1 1 d . . . . .
H35 H 0.7914 0.8871 1.0132 0.103 Uiso 1 1 calc R U . . .
C36 C 0.8070(3) 0.7733(4) 1.0451(4) 0.0683(17) Uani 1 1 d . . . . .
H36 H 0.7732 0.7637 1.0562 0.082 Uiso 1 1 calc R U . . .
C37 C 0.9415(3) 0.3912(4) 0.9081(4) 0.0653(16) Uani 1 1 d . . . . .
C38 C 0.9363(4) 0.3285(6) 0.7887(5) 0.130(4) Uani 1 1 d . . . . .
H38A H 0.9700 0.3504 0.7811 0.195 Uiso 1 1 calc R U . . .
H38B H 0.9097 0.3195 0.7386 0.195 Uiso 1 1 calc R U . . .
H38C H 0.9447 0.2795 0.8166 0.195 Uiso 1 1 calc R U . . .
C39 C 0.5230(7) 0.6346(8) 0.6912(9) 0.154(5) Uani 1 1 d . . . . .
C40 C 0.5091(9) 0.6175(10) 0.5618(6) 0.313(13) Uani 1 1 d . . . . .
H40A H 0.4784 0.5809 0.5505 0.469 Uiso 1 1 calc R U . . .
H40B H 0.5310 0.6092 0.5256 0.469 Uiso 1 1 calc R U . . .
H40C H 0.4949 0.6704 0.5566 0.469 Uiso 1 1 calc R U . . .
C41 C 0.2828(2) 0.5854(3) 0.3199(3) 0.0528(13) Uani 1 1 d . . . . .
C42 C 0.3403(2) 0.5930(3) 0.3440(3) 0.0552(14) Uani 1 1 d . . . . .
H42 H 0.3595 0.5779 0.3948 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3705(3) 0.6226(4) 0.2949(4) 0.0622(15) Uani 1 1 d . . . . .
C44 C 0.3430(3) 0.6465(4) 0.2198(4) 0.0760(19) Uani 1 1 d . . . . .
H44 H 0.3630 0.6674 0.1872 0.091 Uiso 1 1 calc R U . . .
C45 C 0.2861(3) 0.6392(4) 0.1934(3) 0.0684(17) Uani 1 1 d . . . . .
C46 C 0.2571(3) 0.6084(4) 0.2433(4) 0.0635(16) Uani 1 1 d . . . . .
H46 H 0.2185 0.6029 0.2242 0.076 Uiso 1 1 calc R U . . .
C47 C 0.4318(3) 0.6290(6) 0.3220(5) 0.093(2) Uani 1 1 d . . . . .
C48 C 0.2548(4) 0.6617(7) 0.1114(5) 0.107(3) Uani 1 1 d . . . . .
C49 C 0.2053(2) 0.6232(3) 0.3928(3) 0.0533(13) Uani 1 1 d . . . . .
C50 C 0.1707(3) 0.6100(4) 0.4429(3) 0.0654(16) Uani 1 1 d . . . . .
H50 H 0.1716 0.5608 0.4664 0.078 Uiso 1 1 calc R U . . .
C51 C 0.1358(3) 0.6671(4) 0.4582(4) 0.0687(17) Uani 1 1 d . . . . .
C52 C 0.1339(3) 0.7407(4) 0.4261(4) 0.0755(18) Uani 1 1 d . . . . .
H52 H 0.1107 0.7794 0.4372 0.091 Uiso 1 1 calc R U . . .
C53 C 0.1663(3) 0.7567(4) 0.3774(3) 0.0644(15) Uani 1 1 d . . . . .
C54 C 0.2015(2) 0.6981(3) 0.3620(3) 0.0593(15) Uani 1 1 d . . . . .
H54 H 0.2235 0.7106 0.3290 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1647(4) 0.8363(5) 0.3423(5) 0.093(2) Uani 1 1 d . . . . .
C56 C 0.1005(5) 0.6473(6) 0.5110(7) 0.110(3) Uani 1 1 d . . . . .
C57 C 0.2059(2) 0.4807(3) 0.3253(3) 0.0490(13) Uani 1 1 d . . . . .
C58 C 0.2294(3) 0.4210(3) 0.2903(3) 0.0588(14) Uani 1 1 d . . . . .
H58 H 0.2674 0.4238 0.2944 0.071 Uiso 1 1 calc R U . . .
C59 C 0.1993(3) 0.3576(4) 0.2497(4) 0.0661(16) Uani 1 1 d . . . . .
C60 C 0.1427(3) 0.3524(4) 0.2401(4) 0.0771(19) Uani 1 1 d . . . . .
H60 H 0.1221 0.3099 0.2137 0.093 Uiso 1 1 calc R U . . .
C61 C 0.1173(3) 0.4115(4) 0.2707(4) 0.0660(16) Uani 1 1 d . . . . .
C62 C 0.1477(2) 0.4724(4) 0.3118(3) 0.0609(15) Uani 1 1 d . . . . .
H62 H 0.1289 0.5108 0.3322 0.073 Uiso 1 1 calc R U . . .
C63 C 0.0568(3) 0.4100(6) 0.2590(7) 0.102(3) Uani 1 1 d . . . . .
C64 C 0.2277(4) 0.2948(5) 0.2189(5) 0.089(2) Uani 1 1 d . . . . .
C65 C 0.2845(2) 0.5187(3) 0.4593(3) 0.0519(13) Uani 1 1 d . . . . .
C66 C 0.3093(2) 0.4442(4) 0.4703(3) 0.0625(15) Uani 1 1 d . . . . .
H66 H 0.3039 0.4118 0.4264 0.075 Uiso 1 1 calc R U . . .
C67 C 0.3411(3) 0.4150(4) 0.5409(4) 0.0722(18) Uani 1 1 d . . . . .
C68 C 0.3509(3) 0.4616(5) 0.6066(4) 0.095(2) Uani 1 1 d . . . . .
H68 H 0.3726 0.4433 0.6550 0.114 Uiso 1 1 calc R U . . .
C69 C 0.3279(4) 0.5356(5) 0.5995(4) 0.108(3) Uani 1 1 d . . . . .
C70 C 0.2968(3) 0.5643(4) 0.5268(4) 0.085(2) Uani 1 1 d . . . . .
H70 H 0.2838 0.6160 0.5235 0.102 Uiso 1 1 calc R U . . .
C71 C 0.3627(5) 0.3342(7) 0.5456(6) 0.123(4) Uani 1 1 d . . . . .
C72 C 0.3396(9) 0.5888(9) 0.6737(8) 0.205(9) Uani 1 1 d . . . . .
Au Au 0.73967(2) 0.58345(2) 1.05912(2) 0.05926(10) Uani 1 1 d . . . . .
B B 0.2446(3) 0.5519(4) 0.3749(4) 0.0568(16) Uani 1 1 d . . . . .
F1 F 0.4141(3) 0.3280(4) 0.5881(5) 0.189(3) Uani 1 1 d . . . . .
F2 F 0.3415(5) 0.2896(5) 0.5937(8) 0.257(5) Uani 1 1 d . . . . .
F3 F 0.3533(4) 0.2949(4) 0.4880(4) 0.253(6) Uani 1 1 d . . . . .
F4 F 0.2545(4) 0.2485(5) 0.2688(4) 0.249(5) Uani 1 1 d . . . . .
F5 F 0.2627(4) 0.3185(4) 0.1847(7) 0.234(5) Uani 1 1 d . . . . .
F6 F 0.1973(3) 0.2512(4) 0.1666(4) 0.188(3) Uani 1 1 d . . . . .
F7 F 0.0323(3) 0.3480(5) 0.2363(10) 0.335(9) Uani 1 1 d . . . . .
F8 F 0.0292(2) 0.4591(6) 0.2158(6) 0.217(4) Uani 1 1 d . . . . .
F9 F 0.0408(3) 0.4227(8) 0.3172(5) 0.276(7) Uani 1 1 d . . . . .
F10 F 0.2044(3) 0.6801(5) 0.1008(3) 0.185(3) Uani 1 1 d . . . . .
F11 F 0.2519(3) 0.5979(5) 0.0624(3) 0.172(3) Uani 1 1 d . . . . .
F12 F 0.2802(3) 0.7127(4) 0.0794(3) 0.170(3) Uani 1 1 d . . . . .
F13 F 0.4502(3) 0.6966(5) 0.3343(8) 0.269(6) Uani 1 1 d . . . . .
F14 F 0.4578(2) 0.5989(6) 0.2784(4) 0.211(4) Uani 1 1 d . . . . .
F15 F 0.4543(2) 0.5963(7) 0.3877(5) 0.228(5) Uani 1 1 d . . . . .
F16 F 0.1893(3) 0.8411(3) 0.2862(4) 0.160(3) Uani 1 1 d . . . . .
F17 F 0.1880(3) 0.8924(3) 0.3926(3) 0.134(2) Uani 1 1 d . . . . .
F18 F 0.1129(2) 0.8610(3) 0.3109(4) 0.144(2) Uani 1 1 d . . . . .
F19 F 0.1232(4) 0.6544(8) 0.5816(4) 0.258(6) Uani 1 1 d . . . . .
F20 F 0.0815(4) 0.5792(4) 0.5051(6) 0.203(4) Uani 1 1 d . . . . .
F21 F 0.0565(4) 0.6893(5) 0.5001(6) 0.248(5) Uani 1 1 d . . . . .
F22 F 0.3804(5) 0.5698(5) 0.7276(4) 0.262(6) Uani 1 1 d . . . . .
F23 F 0.2924(8) 0.5816(14) 0.6956(9) 0.438(15) Uani 1 1 d . . . . .
F24 F 0.3457(7) 0.6550(6) 0.6606(6) 0.391(12) Uani 1 1 d . . . . .
O1 O 0.9836(2) 0.3566(3) 0.9379(3) 0.1031(17) Uani 1 1 d . . . . .
O2 O 0.9129(2) 0.3832(3) 0.8339(3) 0.0939(15) Uani 1 1 d . . . . .
O3 O 0.4809(5) 0.6779(7) 0.6800(5) 0.201(4) Uani 1 1 d . . . . .
O4 O 0.5451(7) 0.6046(6) 0.6444(5) 0.240(7) Uani 1 1 d . . . . .
P1 P 0.64725(6) 0.54566(10) 1.02880(9) 0.0562(4) Uani 1 1 d . . . . .
P2 P 0.83267(6) 0.61755(9) 1.08628(9) 0.0526(4) Uani 1 1 d . . . . .


_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
C1 C2 1.372(8) . ?
C1 C6 1.376(8) . ?
C1 P1 1.803(6) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.339(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.374(10) . ?
C7 C8 1.377(10) . ?
C7 P1 1.821(7) . ?
C8 C9 1.392(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.324(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(13) . ?
C10 C39 1.545(15) . ?
C11 C12 1.416(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(9) . ?
C13 C18 1.387(9) . ?
C13 P1 1.801(6) . ?
C14 C15 1.383(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 C24 1.378(8) . ?
C19 P2 1.816(6) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(8) . ?
C22 C37 1.486(8) . ?
C23 C24 1.370(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.366(9) . ?
C25 C30 1.368(9) . ?
C25 P2 1.807(6) . ?
C26 C27 1.383(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.371(8) . ?
C31 C32 1.383(8) . ?
C31 P2 1.798(6) . ?
C32 C33 1.364(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O1 1.188(7) . ?
C37 O2 1.315(7) . ?
C38 O2 1.447(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O4 1.227(18) . ?
C39 O3 1.250(16) . ?
C40 O4 1.502(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.380(8) . ?
C41 C46 1.384(8) . ?
C41 B 1.640(8) . ?
C42 C43 1.391(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(9) . ?
C43 C47 1.471(10) . ?
C44 C45 1.368(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(8) . ?
C45 C48 1.493(10) . ?
C46 H46 0.9300 . ?
C47 F13 1.230(10) . ?
C47 F14 1.248(9) . ?
C47 F15 1.269(10) . ?
C48 F10 1.254(10) . ?
C48 F12 1.293(10) . ?
C48 F11 1.375(11) . ?
C49 C54 1.374(8) . ?
C49 C50 1.417(8) . ?
C49 B 1.640(9) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.367(9) . ?
C51 C56 1.489(10) . ?
C52 C53 1.363(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(8) . ?
C53 C55 1.482(9) . ?
C54 H54 0.9300 . ?
C55 F16 1.307(9) . ?
C55 F17 1.319(9) . ?
C55 F18 1.323(9) . ?
C56 F19 1.225(11) . ?
C56 F20 1.240(10) . ?
C56 F21 1.275(11) . ?
C57 C58 1.398(7) . ?
C57 C62 1.407(8) . ?
C57 B 1.639(9) . ?
C58 C59 1.389(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.375(9) . ?
C59 C64 1.465(9) . ?
C60 C61 1.374(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.366(8) . ?
C61 C63 1.461(10) . ?
C62 H62 0.9300 . ?
C63 F8 1.206(11) . ?
C63 F7 1.224(10) . ?
C63 F9 1.224(12) . ?
C64 F4 1.229(9) . ?
C64 F5 1.258(10) . ?
C64 F6 1.259(9) . ?
C65 C70 1.384(8) . ?
C65 C66 1.395(8) . ?
C65 B 1.645(9) . ?
C66 C67 1.371(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.370(9) . ?
C67 C71 1.466(11) . ?
C68 C69 1.369(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.391(9) . ?
C69 C72 1.552(16) . ?
C70 H70 0.9300 . ?
C71 F3 1.185(10) . ?
C71 F1 1.294(11) . ?
C71 F2 1.351(14) . ?
C72 F24 1.164(19) . ?
C72 F22 1.227(15) . ?
C72 F23 1.34(3) . ?
Au P1 2.3028(16) . ?
Au P2 2.3031(15) . ?

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
C2 C1 C6 118.4(6) . . ?
C2 C1 P1 118.8(5) . . ?
C6 C1 P1 122.7(5) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 120.5(7) . . ?
C12 C7 P1 117.1(6) . . ?
C8 C7 P1 122.4(6) . . ?
C7 C8 C9 119.6(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.3(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 C39 121.9(12) . . ?
C11 C10 C39 116.8(12) . . ?
C10 C11 C12 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 117.7(8) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C18 118.8(6) . . ?
C14 C13 P1 119.1(5) . . ?
C18 C13 P1 122.1(5) . . ?
C13 C14 C15 120.7(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.8(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.1(7) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 P2 123.2(4) . . ?
C24 C19 P2 117.8(4) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 C37 118.0(5) . . ?
C23 C22 C37 122.0(5) . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 121.5(6) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 119.0(6) . . ?
C26 C25 P2 118.5(5) . . ?
C30 C25 P2 122.3(5) . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(8) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 118.8(6) . . ?
C36 C31 P2 120.9(4) . . ?
C32 C31 P2 120.3(5) . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.8(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O1 C37 O2 123.8(6) . . ?
O1 C37 C22 123.7(6) . . ?
O2 C37 C22 112.4(6) . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 O3 130.6(14) . . ?
O4 C39 C10 113.9(13) . . ?
O3 C39 C10 115.4(15) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 115.5(5) . . ?
C42 C41 B 124.9(5) . . ?
C46 C41 B 119.7(5) . . ?
C41 C42 C43 122.4(6) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 C47 118.9(6) . . ?
C42 C43 C47 121.0(6) . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 C48 121.3(7) . . ?
C46 C45 C48 119.4(7) . . ?
C41 C46 C45 123.4(6) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
F13 C47 F14 104.9(8) . . ?
F13 C47 F15 101.3(9) . . ?
F14 C47 F15 102.4(10) . . ?
F13 C47 C43 115.4(9) . . ?
F14 C47 C43 116.1(7) . . ?
F15 C47 C43 114.8(6) . . ?
F10 C48 F12 111.0(9) . . ?
F10 C48 F11 103.2(9) . . ?
F12 C48 F11 101.2(8) . . ?
F10 C48 C45 116.0(7) . . ?
F12 C48 C45 114.2(8) . . ?
F11 C48 C45 109.5(8) . . ?
C54 C49 C50 114.0(5) . . ?
C54 C49 B 125.7(5) . . ?
C50 C49 B 120.3(5) . . ?
C51 C50 C49 122.8(6) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C50 120.6(6) . . ?
C52 C51 C56 120.6(7) . . ?
C50 C51 C56 118.8(7) . . ?
C53 C52 C51 119.2(6) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.7(6) . . ?
C52 C53 C55 119.7(6) . . ?
C54 C53 C55 120.5(6) . . ?
C49 C54 C53 123.8(6) . . ?
C49 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
F16 C55 F17 105.0(8) . . ?
F16 C55 F18 105.7(7) . . ?
F17 C55 F18 104.4(7) . . ?
F16 C55 C53 114.3(6) . . ?
F17 C55 C53 114.7(7) . . ?
F18 C55 C53 111.8(8) . . ?
F19 C56 F20 103.4(11) . . ?
F19 C56 F21 103.4(9) . . ?
F20 C56 F21 102.4(11) . . ?
F19 C56 C51 115.7(9) . . ?
F20 C56 C51 115.8(7) . . ?
F21 C56 C51 114.4(9) . . ?
C58 C57 C62 113.1(5) . . ?
C58 C57 B 120.9(5) . . ?
C62 C57 B 126.0(5) . . ?
C59 C58 C57 123.8(6) . . ?
C59 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 C64 119.5(7) . . ?
C58 C59 C64 120.5(7) . . ?
C59 C60 C61 118.3(6) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C62 C61 C60 120.9(6) . . ?
C62 C61 C63 119.0(7) . . ?
C60 C61 C63 120.1(7) . . ?
C61 C62 C57 123.9(6) . . ?
C61 C62 H62 118.1 . . ?
C57 C62 H62 118.1 . . ?
F8 C63 F7 103.9(10) . . ?
F8 C63 F9 98.7(10) . . ?
F7 C63 F9 100.2(11) . . ?
F8 C63 C61 117.3(9) . . ?
F7 C63 C61 117.4(9) . . ?
F9 C63 C61 116.2(8) . . ?
F4 C64 F5 103.9(9) . . ?
F4 C64 F6 104.4(9) . . ?
F5 C64 F6 100.8(8) . . ?
F4 C64 C59 114.7(7) . . ?
F5 C64 C59 114.8(7) . . ?
F6 C64 C59 116.5(7) . . ?
C70 C65 C66 113.7(5) . . ?
C70 C65 B 121.7(5) . . ?
C66 C65 B 124.6(5) . . ?
C67 C66 C65 125.0(6) . . ?
C67 C66 H66 117.5 . . ?
C65 C66 H66 117.5 . . ?
C68 C67 C66 119.1(6) . . ?
C68 C67 C71 121.0(7) . . ?
C66 C67 C71 119.9(7) . . ?
C67 C68 C69 118.6(6) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 121.0(7) . . ?
C68 C69 C72 118.6(8) . . ?
C70 C69 C72 120.3(8) . . ?
C65 C70 C69 122.4(6) . . ?
C65 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
F3 C71 F1 112.4(10) . . ?
F3 C71 F2 102.1(13) . . ?
F1 C71 F2 94.9(8) . . ?
F3 C71 C67 119.6(8) . . ?
F1 C71 C67 113.4(10) . . ?
F2 C71 C67 110.8(9) . . ?
F24 C72 F22 106.3(19) . . ?
F24 C72 F23 108.5(19) . . ?
F22 C72 F23 110.6(17) . . ?
F24 C72 C69 113.3(13) . . ?
F22 C72 C69 115.2(12) . . ?
F23 C72 C69 102.8(16) . . ?
P1 Au P2 177.81(5) . . ?
C57 B C41 106.7(5) . . ?
C57 B C49 110.6(5) . . ?
C41 B C49 109.6(5) . . ?
C57 B C65 110.5(5) . . ?
C41 B C65 110.8(5) . . ?
C49 B C65 108.6(5) . . ?
C37 O2 C38 115.4(6) . . ?
C39 O4 C40 109.8(15) . . ?
C13 P1 C1 105.8(3) . . ?
C13 P1 C7 105.4(3) . . ?
C1 P1 C7 108.2(3) . . ?
C13 P1 Au 114.0(2) . . ?
C1 P1 Au 112.8(2) . . ?
C7 P1 Au 110.3(2) . . ?
C31 P2 C25 108.4(3) . . ?
C31 P2 C19 104.8(3) . . ?
C25 P2 C19 106.1(3) . . ?
C31 P2 Au 115.23(19) . . ?
C25 P2 Au 112.3(2) . . ?
C19 P2 Au 109.34(19) . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.085

