# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2241691'
loop_
_audit_author_name
_audit_author_address
'ZhiGang Ren'
;Soochow University
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 Au2 Cu2 F12 N6 P6'
_chemical_formula_sum            'C58 H52 Au2 Cu2 F12 N6 P6'
_chemical_formula_weight         1767.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9167 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8076(7)
_cell_length_b                   11.6775(8)
_cell_length_c                   13.5011(10)
_cell_angle_alpha                64.779(2)
_cell_angle_beta                 74.739(3)
_cell_angle_gamma                74.868(3)
_cell_volume                     1465.33(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.8478
_cell_measurement_theta_max      63.2824

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.888
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2727
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37269
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.848
_diffrn_reflns_theta_max         63.398
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7239
_reflns_number_gt                6907
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0227P)²+2.9765P] 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         7239
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Au1 Au 0.41535(2) 0.44763(2) 0.70383(2) 0.01350(4) Uani 1 1 d . . . . .
Cu1 Cu 0.57651(4) 0.57130(4) 0.50402(3) 0.01275(8) Uani 1 1 d . . . . .
N1 N 0.4195(2) 0.8264(2) 0.4641(2) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.4249(2) 0.7042(2) 0.47325(19) 0.0144(4) Uani 1 1 d . . . . .
N3 N 0.2777(2) 0.5869(2) 0.46331(18) 0.0120(4) Uani 1 1 d . . . . .
P1 P 0.19792(7) 0.51977(6) 0.68903(5) 0.01301(13) Uani 1 1 d . . . . .
P2 P 0.38514(7) 0.65023(6) 0.24009(5) 0.01283(13) Uani 1 1 d . . . . .
P3 P 0.74173(9) 0.76466(8) 0.52121(8) 0.02762(18) Uani 1 1 d . . . . .
F1 F 0.71562(18) 0.72096(18) 0.42180(15) 0.0262(4) Uani 1 1 d . . . . .
F2 F 0.62305(17) 0.67570(17) 0.60714(15) 0.0229(4) Uani 1 1 d . . . . .
F3 F 0.7540(2) 0.8010(2) 0.6239(2) 0.0427(6) Uani 1 1 d . . . . .
F4 F 0.8567(2) 0.8440(2) 0.4311(2) 0.0518(7) Uani 1 1 d . . . . .
F5 F 0.6253(2) 0.89596(17) 0.4807(2) 0.0337(5) Uani 1 1 d . . . . .
F6 F 0.85525(17) 0.63072(17) 0.56064(17) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.3032(3) 0.8982(3) 0.4445(2) 0.0174(5) Uani 1 1 d . . . . .
H1 H 0.277471 0.985951 0.435180 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2268(3) 0.8227(3) 0.4403(2) 0.0164(5) Uani 1 1 d . . . . .
H2 H 0.139525 0.846497 0.427828 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3075(3) 0.7032(2) 0.4585(2) 0.0130(5) Uani 1 1 d . . . . .
C4 C 0.1606(3) 0.5508(3) 0.5525(2) 0.0143(5) Uani 1 1 d . . . . .
H4A H 0.137441 0.472955 0.554883 0.017 Uiso 1 1 calc R U . . .
H4B H 0.085418 0.621451 0.535510 0.017 Uiso 1 1 calc R U . . .
C5 C 0.2429(3) 0.6149(3) 0.3531(2) 0.0132(5) Uani 1 1 d . . . . .
H5A H 0.171252 0.689371 0.336653 0.016 Uiso 1 1 calc R U . . .
H5B H 0.212233 0.539856 0.357412 0.016 Uiso 1 1 calc R U . . .
C6 C 0.1368(3) 0.6686(3) 0.7104(2) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.0049(3) 0.7220(3) 0.7115(2) 0.0172(5) Uani 1 1 d . . . . .
H7 H -0.054044 0.676692 0.707980 0.021 Uiso 1 1 calc R U . . .
C8 C -0.0394(3) 0.8423(3) 0.7179(2) 0.0212(6) Uani 1 1 d . . . . .
H8 H -0.129096 0.878664 0.719800 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0470(3) 0.9089(3) 0.7216(2) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.016099 0.991148 0.725522 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1786(3) 0.8567(3) 0.7195(2) 0.0222(6) Uani 1 1 d . . . . .
H10 H 0.237541 0.903323 0.721260 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2232(3) 0.7359(3) 0.7150(2) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.312664 0.699081 0.714961 0.021 Uiso 1 1 calc R U . . .
C12 C 0.0997(3) 0.4022(3) 0.7932(2) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.0552(3) 0.4077(3) 0.8984(2) 0.0196(6) Uani 1 1 d . . . . .
H13 H 0.068914 0.476503 0.911874 0.023 Uiso 1 1 calc R U . . .
C14 C -0.0093(3) 0.3123(3) 0.9834(2) 0.0230(6) Uani 1 1 d . . . . .
H14 H -0.040399 0.316808 1.054588 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0281(3) 0.2111(3) 0.9648(3) 0.0238(6) Uani 1 1 d . . . . .
H15 H -0.072920 0.146594 1.022704 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0187(3) 0.2041(3) 0.8610(3) 0.0271(7) Uani 1 1 d . . . . .
H16 H 0.007593 0.133286 0.848822 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0816(3) 0.2996(3) 0.7747(3) 0.0240(6) Uani 1 1 d . . . . .
H17 H 0.111986 0.294887 0.703623 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3800(3) 0.8231(3) 0.1817(2) 0.0173(5) Uani 1 1 d . . . . .
C19 C 0.4729(3) 0.8733(3) 0.1972(3) 0.0231(6) Uani 1 1 d . . . . .
H19 H 0.542023 0.817262 0.234556 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4650(4) 1.0063(3) 0.1580(3) 0.0315(7) Uani 1 1 d . . . . .
H20 H 0.527785 1.040759 0.169834 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3660(4) 1.0873(3) 0.1023(3) 0.0351(8) Uani 1 1 d . . . . .
H21 H 0.360574 1.177685 0.075814 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2742(4) 1.0377(3) 0.0846(3) 0.0345(8) Uani 1 1 d . . . . .
H22 H 0.207002 1.094073 0.044903 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2803(3) 0.9063(3) 0.1247(3) 0.0265(7) Uani 1 1 d . . . . .
H23 H 0.216387 0.872561 0.113543 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3511(3) 0.6099(3) 0.1347(2) 0.0163(5) Uani 1 1 d . . . . .
C25 C 0.3931(3) 0.6814(3) 0.0229(2) 0.0211(6) Uani 1 1 d . . . . .
H25 H 0.429912 0.755469 0.002833 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3816(3) 0.6452(3) -0.0595(3) 0.0249(6) Uani 1 1 d . . . . .
H26 H 0.411172 0.693798 -0.135513 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3268(3) 0.5381(3) -0.0303(3) 0.0249(6) Uani 1 1 d . . . . .
H27 H 0.318583 0.513260 -0.086419 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2840(3) 0.4673(3) 0.0801(3) 0.0236(6) Uani 1 1 d . . . . .
H28 H 0.245619 0.394429 0.099409 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2967(3) 0.5015(3) 0.1636(2) 0.0191(6) Uani 1 1 d . . . . .
H29 H 0.268480 0.451439 0.239446 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3113(7) . ?
Au1 P2 2.3161(7) 2_666 ?
Au1 Cu1 2.8135(4) . ?
Au1 Cu1 2.8843(5) 2_666 ?
Cu1 N2 1.936(2) . ?
Cu1 N3 2.060(2) 2_666 ?
Cu1 F1 2.3209(19) . ?
Cu1 F2 2.4111(18) . ?
Cu1 Cu1 2.6842(8) 2_666 ?
N1 C1 1.338(4) . ?
N1 N2 1.366(3) . ?
N2 C3 1.339(4) . ?
N3 C3 1.446(3) . ?
N3 C5 1.509(3) . ?
N3 C4 1.507(3) . ?
P1 C6 1.808(3) . ?
P1 C12 1.822(3) . ?
P1 C4 1.854(3) . ?
P2 C18 1.818(3) . ?
P2 C24 1.821(3) . ?
P2 C5 1.850(3) . ?
P3 F4 1.652(2) . ?
P3 F3 1.657(2) . ?
P3 F6 1.6933(19) . ?
P3 F5 1.695(2) . ?
P3 F2 1.719(2) . ?
P3 F1 1.732(2) . ?
C1 C2 1.382(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.397(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.392(4) . ?
C12 C13 1.398(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.398(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 C29 1.397(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 P2 167.12(2) . 2_666 ?
P1 Au1 Cu1 111.229(19) . . ?
P2 Au1 Cu1 81.604(19) 2_666 . ?
P1 Au1 Cu1 80.808(19) . 2_666 ?
P2 Au1 Cu1 108.439(19) 2_666 2_666 ?
Cu1 Au1 Cu1 56.194(15) . 2_666 ?
N2 Cu1 N3 171.91(9) . 2_666 ?
N2 Cu1 F1 92.02(8) . . ?
N3 Cu1 F1 95.27(8) 2_666 . ?
N2 Cu1 F2 87.29(8) . . ?
N3 Cu1 F2 99.48(8) 2_666 . ?
F1 Cu1 F2 58.62(6) . . ?
N2 Cu1 Cu1 82.65(7) . 2_666 ?
N3 Cu1 Cu1 89.26(7) 2_666 2_666 ?
F1 Cu1 Cu1 152.71(5) . 2_666 ?
F2 Cu1 Cu1 146.92(5) . 2_666 ?
N2 Cu1 Au1 85.03(7) . . ?
N3 Cu1 Au1 91.18(6) 2_666 . ?
F1 Cu1 Au1 143.21(5) . . ?
F2 Cu1 Au1 84.60(5) . . ?
Cu1 Cu1 Au1 63.235(16) 2_666 . ?
N2 Cu1 Au1 88.02(7) . 2_666 ?
N3 Cu1 Au1 88.17(6) 2_666 2_666 ?
F1 Cu1 Au1 92.63(5) . 2_666 ?
F2 Cu1 Au1 150.64(5) . 2_666 ?
Cu1 Cu1 Au1 60.570(15) 2_666 2_666 ?
Au1 Cu1 Au1 123.805(15) . 2_666 ?
C1 N1 N2 111.2(2) . . ?
C3 N2 N1 104.8(2) . . ?
C3 N2 Cu1 131.86(18) . . ?
N1 N2 Cu1 123.31(18) . . ?
C3 N3 C5 108.0(2) . . ?
C3 N3 C4 109.0(2) . . ?
C5 N3 C4 108.2(2) . . ?
C3 N3 Cu1 116.07(17) . 2_666 ?
C5 N3 Cu1 108.07(15) . 2_666 ?
C4 N3 Cu1 107.26(16) . 2_666 ?
C6 P1 C12 107.24(13) . . ?
C6 P1 C4 105.78(12) . . ?
C12 P1 C4 106.45(13) . . ?
C6 P1 Au1 111.92(10) . . ?
C12 P1 Au1 110.49(9) . . ?
C4 P1 Au1 114.53(9) . . ?
C18 P2 C24 106.89(13) . . ?
C18 P2 C5 107.42(13) . . ?
C24 P2 C5 103.95(13) . . ?
C18 P2 Au1 107.91(10) . 2_666 ?
C24 P2 Au1 115.66(9) . 2_666 ?
C5 P2 Au1 114.51(9) . 2_666 ?
F4 P3 F3 94.62(15) . . ?
F4 P3 F6 89.60(11) . . ?
F3 P3 F6 90.86(11) . . ?
F4 P3 F5 91.45(12) . . ?
F3 P3 F5 90.66(11) . . ?
F6 P3 F5 178.07(10) . . ?
F4 P3 F2 174.97(14) . . ?
F3 P3 F2 90.25(12) . . ?
F6 P3 F2 89.10(9) . . ?
F5 P3 F2 89.72(10) . . ?
F4 P3 F1 90.76(13) . . ?
F3 P3 F1 174.54(12) . . ?
F6 P3 F1 90.10(10) . . ?
F5 P3 F1 88.28(10) . . ?
F2 P3 F1 84.39(9) . . ?
P3 F1 Cu1 109.81(9) . . ?
P3 F2 Cu1 106.41(9) . . ?
N1 C1 C2 108.2(2) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.2(3) . . ?
C1 C2 H2 127.9 . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 111.6(2) . . ?
N2 C3 N3 120.1(2) . . ?
C2 C3 N3 128.2(3) . . ?
N3 C4 P1 109.53(18) . . ?
N3 C4 H4A 109.8 . . ?
P1 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
P1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 P2 110.86(17) . . ?
N3 C5 H5A 109.5 . . ?
P2 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C11 C6 C7 120.1(3) . . ?
C11 C6 P1 119.9(2) . . ?
C7 C6 P1 119.7(2) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C17 C12 C13 119.6(3) . . ?
C17 C12 P1 121.6(2) . . ?
C13 C12 P1 118.3(2) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 119.4(3) . . ?
C19 C18 P2 119.9(2) . . ?
C23 C18 P2 120.6(2) . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C25 C24 C29 119.4(3) . . ?
C25 C24 P2 118.9(2) . . ?
C29 C24 P2 121.4(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 119.5(3) . . ?
C28 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_1-2H2O
_database_code_depnum_ccdc_archive 'CCDC 2241692'
loop_
_audit_author_name
_audit_author_address
'ZhiGang Ren'
;Soochow University
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 Au2 Cu2 F12 N6 P6, 2(H2 O)'
_chemical_formula_sum            'C58 H56 Au2 Cu2 F12 N6 O2 P6'
_chemical_formula_weight         1803.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9167 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9155(4)
_cell_length_b                   11.8013(5)
_cell_length_c                   13.5470(6)
_cell_angle_alpha                115.465(2)
_cell_angle_beta                 91.221(2)
_cell_angle_gamma                106.447(2)
_cell_volume                     1490.32(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      3.1873
_cell_measurement_theta_max      63.3639

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.715
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5547
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33627
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         63.542
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7394
_reflns_number_gt                6382
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0668P)²+3.2971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7394
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Au1 Au 0.41445(2) 0.34465(2) 0.29576(2) 0.02007(8) Uani 1 1 d . . . . .
Cu1 Cu 0.57477(7) 0.42810(8) 0.49863(6) 0.01808(16) Uani 1 1 d . . . . .
P1 P 0.19711(12) 0.28957(13) 0.31116(10) 0.0184(2) Uani 1 1 d . . . . .
P2 P 0.38504(12) 0.61323(13) 0.75911(10) 0.0181(2) Uani 1 1 d . . . . .
P3 P 0.74243(15) 0.22604(17) 0.49712(14) 0.0322(3) Uani 1 1 d . . . . .
F1 F 0.7106(3) 0.3640(3) 0.5911(3) 0.0318(7) Uani 1 1 d . . . . .
F2 F 0.6265(3) 0.2222(3) 0.4061(3) 0.0279(7) Uani 1 1 d . . . . .
F3 F 0.7561(4) 0.0885(4) 0.3971(4) 0.0548(12) Uani 1 1 d . . . . .
F4 F 0.8507(4) 0.2385(5) 0.5904(4) 0.0600(13) Uani 1 1 d . . . . .
F5 F 0.6209(3) 0.1312(4) 0.5345(3) 0.0355(8) Uani 1 1 d . . . . .
F6 F 0.8569(3) 0.3206(4) 0.4577(3) 0.0316(7) Uani 1 1 d . . . . .
N1 N 0.4142(4) 0.2137(4) 0.5382(4) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.4215(4) 0.3258(4) 0.5294(4) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.2777(4) 0.4496(4) 0.5364(3) 0.0180(8) Uani 1 1 d . . . . .
C1 C 0.2962(5) 0.1603(6) 0.5565(4) 0.0238(11) Uani 1 1 d . . . . .
H1 H 0.268565 0.082041 0.565698 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2219(5) 0.2388(5) 0.5596(4) 0.0203(10) Uani 1 1 d . . . . .
H2 H 0.134430 0.226432 0.570807 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3051(5) 0.3406(5) 0.5427(4) 0.0180(9) Uani 1 1 d . . . . .
C4 C 0.1624(5) 0.3961(5) 0.4473(4) 0.0204(10) Uani 1 1 d . . . . .
H4A H 0.141571 0.470768 0.443645 0.025 Uiso 1 1 calc R U . . .
H4B H 0.086347 0.343956 0.465557 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2443(5) 0.5326(5) 0.6457(4) 0.0190(9) Uani 1 1 d . . . . .
H5A H 0.172190 0.475684 0.663815 0.023 Uiso 1 1 calc R U . . .
H5B H 0.214632 0.601574 0.639629 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1290(5) 0.1200(5) 0.2904(4) 0.0196(10) Uani 1 1 d . . . . .
C7 C -0.0034(5) 0.0693(6) 0.2908(4) 0.0241(11) Uani 1 1 d . . . . .
H7 H -0.057992 0.121478 0.298209 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0536(5) -0.0572(6) 0.2803(4) 0.0260(11) Uani 1 1 d . . . . .
H8 H -0.143606 -0.092704 0.279390 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0265(6) -0.1332(6) 0.2711(5) 0.0278(12) Uani 1 1 d . . . . .
H9 H -0.008793 -0.220011 0.264494 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1572(6) -0.0825(6) 0.2714(4) 0.0277(12) Uani 1 1 d . . . . .
H10 H 0.211435 -0.134745 0.265416 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2104(5) 0.0446(5) 0.2806(4) 0.0220(10) Uani 1 1 d . . . . .
H11 H 0.300137 0.079218 0.280164 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1000(5) 0.3022(5) 0.2067(4) 0.0229(10) Uani 1 1 d . . . . .
C13 C 0.0596(6) 0.1929(6) 0.1017(4) 0.0265(11) Uani 1 1 d . . . . .
H13 H 0.077274 0.113637 0.088491 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0061(5) 0.1998(6) 0.0167(5) 0.0284(12) Uani 1 1 d . . . . .
H14 H -0.034454 0.125257 -0.054424 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0300(5) 0.3168(6) 0.0365(5) 0.0292(12) Uani 1 1 d . . . . .
H15 H -0.076013 0.322263 -0.020766 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0135(6) 0.4253(7) 0.1401(5) 0.0358(14) Uani 1 1 d . . . . .
H16 H 0.000082 0.506292 0.152949 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0762(6) 0.4169(6) 0.2248(5) 0.0313(12) Uani 1 1 d . . . . .
H17 H 0.103094 0.491088 0.296142 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3761(5) 0.5025(5) 0.8208(4) 0.0230(10) Uani 1 1 d . . . . .
C19 C 0.4658(6) 0.4355(6) 0.8056(5) 0.0292(12) Uani 1 1 d . . . . .
H19 H 0.532902 0.450181 0.764610 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4584(7) 0.3472(6) 0.8495(5) 0.0356(14) Uani 1 1 d . . . . .
H20 H 0.519873 0.301519 0.838225 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3617(7) 0.3265(6) 0.9093(6) 0.0386(15) Uani 1 1 d . . . . .
H21 H 0.355753 0.265138 0.938261 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2735(6) 0.3937(7) 0.9276(6) 0.0417(16) Uani 1 1 d . . . . .
H22 H 0.208439 0.380553 0.970667 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2799(6) 0.4816(6) 0.8825(5) 0.0314(12) Uani 1 1 d . . . . .
H23 H 0.218285 0.527080 0.894112 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3513(5) 0.7587(5) 0.8618(4) 0.0203(10) Uani 1 1 d . . . . .
C25 C 0.3880(5) 0.8006(6) 0.9740(4) 0.0241(11) Uani 1 1 d . . . . .
H25 H 0.424159 0.749545 0.996829 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3723(5) 0.9159(6) 1.0526(4) 0.0260(11) Uani 1 1 d . . . . .
H26 H 0.396172 0.943278 1.129203 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3216(5) 0.9917(6) 1.0194(5) 0.0279(12) Uani 1 1 d . . . . .
H27 H 0.311940 1.071614 1.073432 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2851(5) 0.9518(6) 0.9083(5) 0.0265(11) Uani 1 1 d . . . . .
H28 H 0.249603 1.003717 0.886199 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3001(5) 0.8355(6) 0.8284(4) 0.0251(11) Uani 1 1 d . . . . .
H29 H 0.275823 0.808389 0.751895 0.030 Uiso 1 1 calc R U . . .
O1 O 0.5333(5) 0.0714(5) 0.7083(4) 0.0410(11) Uani 1 1 d . . . . .
H1A H 0.564459 0.082499 0.653430 0.062 Uiso 1 1 d R U . . .
H1B H 0.463963 0.002079 0.682856 0.062 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3149(12) . ?
Au1 P2 2.3153(12) 2_666 ?
Au1 Cu1 2.8420(8) . ?
Au1 Cu1 2.8894(8) 2_666 ?
Cu1 N2 1.936(4) . ?
Cu1 N3 2.051(4) 2_666 ?
Cu1 F1 2.390(4) . ?
Cu1 Cu1 2.6575(15) 2_666 ?
P1 C6 1.817(5) . ?
P1 C12 1.831(5) . ?
P1 C4 1.852(5) . ?
P2 C18 1.813(6) . ?
P2 C24 1.829(5) . ?
P2 C5 1.855(5) . ?
P3 F4 1.642(4) . ?
P3 F3 1.658(4) . ?
P3 F6 1.686(4) . ?
P3 F5 1.715(4) . ?
P3 F1 1.717(4) . ?
P3 F2 1.725(4) . ?
N1 C1 1.344(7) . ?
N1 N2 1.358(6) . ?
N2 C3 1.336(6) . ?
N3 C3 1.436(6) . ?
N3 C5 1.505(6) . ?
N3 C4 1.507(6) . ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(7) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.396(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.370(8) . ?
C12 C13 1.399(7) . ?
C13 C14 1.388(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.389(8) . ?
C18 C19 1.390(7) . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.390(7) . ?
C24 C29 1.402(7) . ?
C25 C26 1.382(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O1 H1A 0.8692 . ?
O1 H1B 0.8699 . ?

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 P2 167.54(4) . 2_666 ?
P1 Au1 Cu1 111.62(3) . . ?
P2 Au1 Cu1 80.84(3) 2_666 . ?
P1 Au1 Cu1 80.88(4) . 2_666 ?
P2 Au1 Cu1 107.61(4) 2_666 2_666 ?
Cu1 Au1 Cu1 55.24(3) . 2_666 ?
N2 Cu1 N3 172.41(18) . 2_666 ?
N2 Cu1 F1 90.98(15) . . ?
N3 Cu1 F1 96.09(14) 2_666 . ?
N2 Cu1 Cu1 82.48(13) . 2_666 ?
N3 Cu1 Cu1 89.97(13) 2_666 2_666 ?
F1 Cu1 Cu1 151.46(9) . 2_666 ?
N2 Cu1 Au1 84.01(13) . . ?
N3 Cu1 Au1 91.86(12) 2_666 . ?
F1 Cu1 Au1 143.84(9) . . ?
Cu1 Cu1 Au1 63.28(3) 2_666 . ?
N2 Cu1 Au1 88.99(13) . 2_666 ?
N3 Cu1 Au1 88.14(12) 2_666 2_666 ?
F1 Cu1 Au1 90.80(8) . 2_666 ?
Cu1 Cu1 Au1 61.47(3) 2_666 2_666 ?
Au1 Cu1 Au1 124.76(3) . 2_666 ?
C6 P1 C12 105.8(2) . . ?
C6 P1 C4 106.2(2) . . ?
C12 P1 C4 106.3(2) . . ?
C6 P1 Au1 112.59(17) . . ?
C12 P1 Au1 111.49(17) . . ?
C4 P1 Au1 113.91(17) . . ?
C18 P2 C24 106.8(2) . . ?
C18 P2 C5 107.0(2) . . ?
C24 P2 C5 104.0(2) . . ?
C18 P2 Au1 108.01(18) . 2_666 ?
C24 P2 Au1 115.42(17) . 2_666 ?
C5 P2 Au1 115.04(16) . 2_666 ?
F4 P3 F3 95.0(3) . . ?
F4 P3 F6 91.1(2) . . ?
F3 P3 F6 91.23(19) . . ?
F4 P3 F5 91.3(2) . . ?
F3 P3 F5 89.3(2) . . ?
F6 P3 F5 177.48(19) . . ?
F4 P3 F1 91.7(2) . . ?
F3 P3 F1 173.0(2) . . ?
F6 P3 F1 90.76(18) . . ?
F5 P3 F1 88.38(18) . . ?
F4 P3 F2 176.1(3) . . ?
F3 P3 F2 88.9(2) . . ?
F6 P3 F2 89.18(17) . . ?
F5 P3 F2 88.38(18) . . ?
F1 P3 F2 84.43(17) . . ?
P3 F1 Cu1 110.00(17) . . ?
C1 N1 N2 110.7(4) . . ?
C3 N2 N1 105.4(4) . . ?
C3 N2 Cu1 131.6(4) . . ?
N1 N2 Cu1 122.9(3) . . ?
C3 N3 C5 108.5(4) . . ?
C3 N3 C4 109.1(4) . . ?
C5 N3 C4 108.6(4) . . ?
C3 N3 Cu1 115.5(3) . 2_666 ?
C5 N3 Cu1 107.9(3) . 2_666 ?
C4 N3 Cu1 107.2(3) . 2_666 ?
N1 C1 C2 108.3(5) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.1(4) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
N2 C3 C2 111.5(4) . . ?
N2 C3 N3 120.5(4) . . ?
C2 C3 N3 128.0(4) . . ?
N3 C4 P1 110.3(3) . . ?
N3 C4 H4A 109.6 . . ?
P1 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
P1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 P2 111.6(3) . . ?
N3 C5 H5A 109.3 . . ?
P2 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
P2 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C11 C6 C7 120.8(5) . . ?
C11 C6 P1 119.6(4) . . ?
C7 C6 P1 119.4(4) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C6 C11 H11 120.7 . . ?
C17 C12 C13 119.6(5) . . ?
C17 C12 P1 122.7(4) . . ?
C13 C12 P1 117.4(4) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C12 C17 C16 120.5(6) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C18 C19 118.9(5) . . ?
C23 C18 P2 121.3(4) . . ?
C19 C18 P2 119.9(4) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.2(6) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C29 119.6(5) . . ?
C25 C24 P2 119.5(4) . . ?
C29 C24 P2 120.6(4) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 119.5(5) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
H1A O1 H1B 109.5 . . ?

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
O1 H1A F5 0.87 1.99 2.847(6) 170.2 .
O1 H1B F2 0.87 2.27 3.048(6) 148.8 2_656

_refine_diff_density_max         1.694
_refine_diff_density_min         -3.590
_refine_diff_density_rms         0.199

####################################################################### 
# 
# 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_1-4MeOH
_database_code_depnum_ccdc_archive 'CCDC 2241693'
loop_
_audit_author_name
_audit_author_address
'ZhiGang Ren'
;Soochow University
China
;
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 Au2 Cu2 F12 N6 P6, 4(C H4 O)'
_chemical_formula_sum            'C62 H68 Au2 Cu2 F12 N6 O4 P6'
_chemical_formula_weight         1896.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9167 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6061(5)
_cell_length_b                   12.9767(6)
_cell_length_c                   13.7401(7)
_cell_angle_alpha                112.947(2)
_cell_angle_beta                 95.182(2)
_cell_angle_gamma                106.205(2)
_cell_volume                     1629.29(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9731
_cell_measurement_theta_min      4.2023
_cell_measurement_theta_max      63.5228

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    10.754
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40052
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_max         63.523
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8064
_reflns_number_gt                7671
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0297P)²+4.9159P] 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         8064
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Au1 Au 0.42350(2) 0.35437(2) 0.30282(2) 0.01514(5) Uani 1 1 d . . . . .
Cu1 Cu 0.41115(5) 0.55030(4) 0.48351(4) 0.01433(10) Uani 1 1 d . . . . .
P1 P 0.63174(8) 0.41052(7) 0.26389(7) 0.01483(15) Uani 1 1 d . . . . .
P2 P 0.80018(8) 0.72281(7) 0.69553(7) 0.01398(15) Uani 1 1 d . . . . .
P3 P 0.19987(9) 0.68749(8) 0.42900(8) 0.02307(18) Uani 1 1 d . . . . .
F1 F 0.3150(2) 0.72078(19) 0.54135(17) 0.0251(4) Uani 1 1 d . . . . .
F2 F 0.2609(2) 0.57689(18) 0.36096(17) 0.0221(4) Uani 1 1 d . . . . .
F3 F 0.0923(2) 0.6516(2) 0.3150(2) 0.0322(5) Uani 1 1 d . . . . .
F4 F 0.1452(2) 0.7977(2) 0.4993(2) 0.0325(5) Uani 1 1 d . . . . .
F5 F 0.3204(2) 0.78303(18) 0.39980(18) 0.0243(4) Uani 1 1 d . . . . .
F6 F 0.0853(2) 0.59281(19) 0.4592(2) 0.0270(5) Uani 1 1 d . . . . .
N1 N 0.5578(3) 0.7398(2) 0.4320(2) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.5624(3) 0.6492(2) 0.4567(2) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.7309(3) 0.5629(2) 0.4809(2) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.6776(3) 0.7953(3) 0.4177(3) 0.0193(6) Uani 1 1 d . . . . .
H1 H 0.697681 0.860654 0.399531 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7658(3) 0.7400(3) 0.4343(3) 0.0174(6) Uani 1 1 d . . . . .
H2 H 0.857983 0.759371 0.430744 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6891(3) 0.6492(3) 0.4574(3) 0.0138(6) Uani 1 1 d . . . . .
C4 C 0.7741(3) 0.4868(3) 0.3838(3) 0.0154(6) Uani 1 1 d . . . . .
H4A H 0.802248 0.427033 0.399209 0.019 Uiso 1 1 calc R U . . .
H4B H 0.851714 0.537431 0.369341 0.019 Uiso 1 1 calc R U . . .
C5 C 0.8509(3) 0.6294(3) 0.5765(2) 0.0142(6) Uani 1 1 d . . . . .
H5A H 0.925142 0.680167 0.559019 0.017 Uiso 1 1 calc R U . . .
H5B H 0.883274 0.572082 0.592736 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6459(3) 0.5120(3) 0.2015(3) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.7704(4) 0.5636(3) 0.1820(3) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.845968 0.542323 0.197569 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7815(5) 0.6461(4) 0.1394(3) 0.0331(9) Uani 1 1 d . . . . .
H8 H 0.865101 0.681225 0.125594 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6718(5) 0.6776(4) 0.1171(4) 0.0363(10) Uani 1 1 d . . . . .
H9 H 0.680509 0.733970 0.087946 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5495(5) 0.6275(4) 0.1369(4) 0.0356(9) Uani 1 1 d . . . . .
H10 H 0.474868 0.650255 0.122219 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5357(4) 0.5437(3) 0.1784(3) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.451277 0.508233 0.190877 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6610(3) 0.2796(3) 0.1699(3) 0.0181(6) Uani 1 1 d . . . . .
C13 C 0.6300(4) 0.2488(3) 0.0594(3) 0.0223(7) Uani 1 1 d . . . . .
H13 H 0.604801 0.300733 0.034805 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6359(4) 0.1417(3) -0.0147(3) 0.0263(8) Uani 1 1 d . . . . .
H14 H 0.614765 0.120623 -0.090205 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6724(4) 0.0656(3) 0.0207(3) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.676722 -0.007342 -0.030314 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7026(4) 0.0960(3) 0.1308(3) 0.0257(7) Uani 1 1 d . . . . .
H16 H 0.727130 0.043445 0.154901 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6972(4) 0.2032(3) 0.2064(3) 0.0227(7) Uani 1 1 d . . . . .
H17 H 0.717901 0.223914 0.281750 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8462(3) 0.8692(3) 0.6974(3) 0.0162(6) Uani 1 1 d . . . . .
C19 C 0.7493(4) 0.9222(3) 0.6954(3) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.660253 0.884741 0.699240 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7827(4) 1.0302(3) 0.6879(3) 0.0265(8) Uani 1 1 d . . . . .
H20 H 0.716336 1.066135 0.686081 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9128(4) 1.0850(3) 0.6831(3) 0.0265(8) Uani 1 1 d . . . . .
H21 H 0.935321 1.158180 0.677085 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0105(4) 1.0332(3) 0.6869(3) 0.0242(7) Uani 1 1 d . . . . .
H22 H 1.099799 1.071734 0.684549 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9781(3) 0.9258(3) 0.6942(3) 0.0199(6) Uani 1 1 d . . . . .
H23 H 1.045105 0.890683 0.696928 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9055(3) 0.7396(3) 0.8163(3) 0.0172(6) Uani 1 1 d . . . . .
C25 C 0.9105(4) 0.8332(3) 0.9132(3) 0.0237(7) Uani 1 1 d . . . . .
H25 H 0.868304 0.888590 0.912400 0.028 Uiso 1 1 calc R U . . .
C26 C 0.9773(4) 0.8456(4) 1.0111(3) 0.0279(8) Uani 1 1 d . . . . .
H26 H 0.980675 0.909396 1.077249 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0387(4) 0.7648(3) 1.0121(3) 0.0248(7) Uani 1 1 d . . . . .
H27 H 1.085303 0.773581 1.078799 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0324(4) 0.6714(3) 0.9161(3) 0.0243(7) Uani 1 1 d . . . . .
H28 H 1.073787 0.615652 0.917241 0.029 Uiso 1 1 calc R U . . .
C29 C 0.9660(3) 0.6582(3) 0.8176(3) 0.0208(7) Uani 1 1 d . . . . .
H29 H 0.962246 0.593831 0.751822 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4413(4) 1.0178(4) 0.6730(4) 0.0357(9) Uani 1 1 d . . . . .
H30A H 0.495924 1.098988 0.725869 0.054 Uiso 1 1 calc R U . . .
H30B H 0.460945 1.004237 0.601532 0.054 Uiso 1 1 calc R U . . .
H30C H 0.462905 0.960575 0.695511 0.054 Uiso 1 1 calc R U . . .
O1 O 0.3028(3) 1.0026(3) 0.6672(3) 0.0311(6) Uani 1 1 d . . . . .
H1A H 0.256367 0.939941 0.612126 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1960(5) 0.5926(4) 0.1094(4) 0.0397(10) Uani 1 1 d . . . . .
H31A H 0.214985 0.543789 0.144170 0.060 Uiso 1 1 calc R U . . .
H31B H 0.215536 0.565073 0.037032 0.060 Uiso 1 1 calc R U . . .
H31C H 0.100787 0.585419 0.102864 0.060 Uiso 1 1 calc R U . . .
O2 O 0.2747(4) 0.7088(3) 0.1707(3) 0.0492(9) Uani 1 1 d . . . . .
H2A H 0.256190 0.733026 0.232015 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3052(8) . ?
Au1 P2 2.3093(8) 2_666 ?
Au1 Cu1 2.8227(5) . ?
Au1 Cu1 2.8726(5) 2_666 ?
Cu1 N2 1.919(3) . ?
Cu1 N3 2.031(3) 2_666 ?
Cu1 F2 2.402(2) . ?
Cu1 Cu1 2.6723(10) 2_666 ?
P1 C6 1.812(3) . ?
P1 C12 1.818(3) . ?
P1 C4 1.849(3) . ?
P2 C18 1.813(3) . ?
P2 C24 1.816(3) . ?
P2 C5 1.846(3) . ?
P3 F3 1.669(2) . ?
P3 F4 1.673(2) . ?
P3 F6 1.677(2) . ?
P3 F1 1.705(2) . ?
P3 F5 1.711(2) . ?
P3 F2 1.713(2) . ?
N1 C1 1.348(4) . ?
N1 N2 1.357(4) . ?
N2 C3 1.342(4) . ?
N3 C3 1.445(4) . ?
N3 C5 1.513(4) . ?
N3 C4 1.517(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(4) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.393(5) . ?
C6 C7 1.405(5) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 C17 1.395(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 C23 1.402(4) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.385(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 O1 1.417(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 H1A 0.8400 . ?
C31 O2 1.364(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O2 H2A 0.8400 . ?

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 P2 168.48(3) . 2_666 ?
P1 Au1 Cu1 107.73(2) . . ?
P2 Au1 Cu1 81.65(2) 2_666 . ?
P1 Au1 Cu1 81.24(2) . 2_666 ?
P2 Au1 Cu1 109.95(2) 2_666 2_666 ?
Cu1 Au1 Cu1 55.958(17) . 2_666 ?
N2 Cu1 N3 172.22(11) . 2_666 ?
N2 Cu1 F2 89.93(10) . . ?
N3 Cu1 F2 97.38(9) 2_666 . ?
N2 Cu1 Cu1 82.44(8) . 2_666 ?
N3 Cu1 Cu1 89.88(8) 2_666 2_666 ?
F2 Cu1 Cu1 149.75(6) . 2_666 ?
N2 Cu1 Au1 87.93(8) . . ?
N3 Cu1 Au1 89.71(8) 2_666 . ?
F2 Cu1 Au1 87.64(5) . . ?
Cu1 Cu1 Au1 62.966(19) 2_666 . ?
N2 Cu1 Au1 85.01(8) . 2_666 ?
N3 Cu1 Au1 90.18(8) 2_666 2_666 ?
F2 Cu1 Au1 147.57(5) . 2_666 ?
Cu1 Cu1 Au1 61.076(19) 2_666 2_666 ?
Au1 Cu1 Au1 124.042(17) . 2_666 ?
C6 P1 C12 107.47(15) . . ?
C6 P1 C4 105.58(15) . . ?
C12 P1 C4 107.15(15) . . ?
C6 P1 Au1 112.59(12) . . ?
C12 P1 Au1 109.62(10) . . ?
C4 P1 Au1 114.07(10) . . ?
C18 P2 C24 106.35(15) . . ?
C18 P2 C5 105.73(15) . . ?
C24 P2 C5 107.78(15) . . ?
C18 P2 Au1 113.46(11) . 2_666 ?
C24 P2 Au1 109.16(11) . 2_666 ?
C5 P2 Au1 113.94(10) . 2_666 ?
F3 P3 F4 91.46(13) . . ?
F3 P3 F6 90.90(13) . . ?
F4 P3 F6 90.11(12) . . ?
F3 P3 F1 176.97(13) . . ?
F4 P3 F1 91.31(12) . . ?
F6 P3 F1 90.33(12) . . ?
F3 P3 F5 90.46(12) . . ?
F4 P3 F5 90.84(12) . . ?
F6 P3 F5 178.32(12) . . ?
F1 P3 F5 88.26(11) . . ?
F3 P3 F2 90.62(12) . . ?
F4 P3 F2 177.86(13) . . ?
F6 P3 F2 90.38(11) . . ?
F1 P3 F2 86.60(11) . . ?
F5 P3 F2 88.62(11) . . ?
P3 F2 Cu1 111.47(11) . . ?
C1 N1 N2 111.4(3) . . ?
C3 N2 N1 105.1(3) . . ?
C3 N2 Cu1 131.6(2) . . ?
N1 N2 Cu1 123.3(2) . . ?
C3 N3 C5 108.4(2) . . ?
C3 N3 C4 109.4(2) . . ?
C5 N3 C4 108.5(2) . . ?
C3 N3 Cu1 115.61(19) . 2_666 ?
C5 N3 Cu1 107.96(18) . 2_666 ?
C4 N3 Cu1 106.87(18) . 2_666 ?
N1 C1 C2 107.7(3) . . ?
N1 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 111.3(3) . . ?
N2 C3 N3 120.5(3) . . ?
C2 C3 N3 128.2(3) . . ?
N3 C4 P1 109.4(2) . . ?
N3 C4 H4A 109.8 . . ?
P1 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
P1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 P2 109.1(2) . . ?
N3 C5 H5A 109.9 . . ?
P2 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
P2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C11 C6 C7 120.1(3) . . ?
C11 C6 P1 120.1(3) . . ?
C7 C6 P1 119.8(3) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C13 C12 C17 120.3(3) . . ?
C13 C12 P1 118.7(3) . . ?
C17 C12 P1 120.5(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C19 C18 C23 119.9(3) . . ?
C19 C18 P2 120.3(3) . . ?
C23 C18 P2 119.7(2) . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C29 C24 C25 120.0(3) . . ?
C29 C24 P2 123.6(3) . . ?
C25 C24 P2 116.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.5(3) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 O1 H1A 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 O2 H2A 109.5 . . ?

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
O1 H1A F4 0.84 1.85 2.688(4) 174.7 .
O2 H2A F5 0.84 2.12 2.859(4) 146.3 .

_refine_diff_density_max         1.408
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.128

