# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 1860377'
loop_
_audit_author_name
_audit_author_address
'Yu Sun'
;TU Kaiserslautern
Germany
;
_audit_update_record             
;
2018-08-06 deposited with the CCDC.	2022-01-11 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            'C45 H43 Au2 Cl4 N9 P2 Zn'
_chemical_formula_weight         1372.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   11.5397(3)
_cell_length_b                   14.4235(5)
_cell_length_c                   15.6048(4)
_cell_angle_alpha                70.951(3)
_cell_angle_beta                 79.619(2)
_cell_angle_gamma                87.626(2)
_cell_volume                     2414.47(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9554
_cell_measurement_theta_min      3.8810
_cell_measurement_theta_max      62.4130

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    14.781
_shelx_estimated_absorpt_T_min   0.108
_shelx_estimated_absorpt_T_max   0.433
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_number            17276
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.242
_diffrn_reflns_theta_max         62.678
_diffrn_reflns_theta_full        62.678
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7676
_reflns_number_gt                7185
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+7.7202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7676
_refine_ls_number_parameters     576
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.0328(5) 0.1826(4) 0.0641(4) 0.0331(11) Uani 1 1 d . . . . .
C2 C 0.0995(4) 0.0964(4) -0.0351(3) 0.0299(11) Uani 1 1 d . . . . .
C3 C 0.0243(5) 0.1474(4) -0.0932(4) 0.0380(12) Uani 1 1 d . . . . .
H3 H 0.0201 0.1353 -0.1489 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0441(5) 0.2166(4) -0.0657(4) 0.0419(13) Uani 1 1 d . . . . .
H4 H -0.0963 0.2525 -0.1047 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1843(5) 0.0227(4) -0.0556(3) 0.0296(10) Uani 1 1 d . . . . .
C6 C 0.1908(5) -0.0096(4) -0.1311(4) 0.0360(12) Uani 1 1 d . . . . .
H6 H 0.1365 0.0123 -0.1723 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2780(5) -0.0741(4) -0.1446(4) 0.0390(13) Uani 1 1 d . . . . .
H7 H 0.2838 -0.0973 -0.1956 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3569(5) -0.1053(4) -0.0849(4) 0.0372(12) Uani 1 1 d . . . . .
H8 H 0.4192 -0.1477 -0.0954 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3429(5) -0.0729(4) -0.0087(3) 0.0296(11) Uani 1 1 d . . . . .
C10 C 0.4316(5) -0.1121(4) 0.2121(4) 0.0328(11) Uani 1 1 d . . . . .
C11 C 0.4162(4) -0.1048(3) 0.0648(3) 0.0290(10) Uani 1 1 d . . . . .
C12 C 0.5181(5) -0.1574(4) 0.0587(4) 0.0336(11) Uani 1 1 d . . . . .
H12 H 0.5483 -0.1754 0.0057 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5743(5) -0.1824(4) 0.1347(4) 0.0359(12) Uani 1 1 d . . . . .
H13 H 0.6458 -0.2174 0.1321 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0213(5) 0.2769(5) 0.1723(5) 0.0450(14) Uani 1 1 d . . . . .
H14A H -0.0600 0.2520 0.2377 0.054 Uiso 1 1 calc R U . . .
H14B H -0.0826 0.3055 0.1348 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0687(5) 0.3554(4) 0.1600(4) 0.0415(13) Uani 1 1 d . . . . .
H15A H 0.1000 0.3863 0.0935 0.050 Uiso 1 1 calc R U . . .
H15B H 0.1353 0.3252 0.1908 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0396(5) 0.3831(4) 0.3303(4) 0.0353(12) Uani 1 1 d . . . . .
C17 C -0.1556(5) 0.3779(4) 0.3699(4) 0.0417(13) Uani 1 1 d . . . . .
H17 H -0.2132 0.4081 0.3336 0.050 Uiso 1 1 calc R U . . .
C18 C -0.1896(6) 0.3281(5) 0.4639(5) 0.0545(17) Uani 1 1 d . . . . .
H18 H -0.2704 0.3248 0.4915 0.065 Uiso 1 1 calc R U . . .
C19 C -0.1068(7) 0.2838(5) 0.5166(5) 0.0552(17) Uani 1 1 d . . . . .
H19 H -0.1302 0.2506 0.5806 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0106(7) 0.2876(5) 0.4765(5) 0.0527(16) Uani 1 1 d . . . . .
H20 H 0.0679 0.2566 0.5127 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0441(6) 0.3365(5) 0.3840(5) 0.0502(15) Uani 1 1 d . . . . .
H21 H 0.1248 0.3386 0.3563 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1260(5) 0.5299(4) 0.1993(4) 0.0433(14) Uani 1 1 d . . . . .
C23 C 0.1346(6) 0.5634(5) 0.2708(5) 0.0497(15) Uani 1 1 d . . . . .
H23 H 0.0760 0.5449 0.3249 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2283(7) 0.6244(5) 0.2650(6) 0.0604(18) Uani 1 1 d . . . . .
H24 H 0.2339 0.6470 0.3149 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3114(6) 0.6515(5) 0.1875(6) 0.0621(19) Uani 1 1 d . . . . .
H25 H 0.3759 0.6923 0.1838 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3035(6) 0.6204(5) 0.1140(6) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.3621 0.6401 0.0600 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2082(6) 0.5592(5) 0.1192(5) 0.0543(16) Uani 1 1 d . . . . .
H27 H 0.2009 0.5387 0.0684 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4281(5) -0.1367(4) 0.3760(4) 0.0391(12) Uani 1 1 d . . . . .
H28A H 0.4540 -0.2044 0.3816 0.047 Uiso 1 1 calc R U . . .
H28B H 0.3633 -0.1405 0.4282 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5305(5) -0.0776(4) 0.3825(4) 0.0364(12) Uani 1 1 d . . . . .
H29A H 0.5018 -0.0147 0.3904 0.044 Uiso 1 1 calc R U . . .
H29B H 0.5896 -0.0628 0.3251 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6830(5) -0.2417(4) 0.4429(4) 0.0328(11) Uani 1 1 d . . . . .
C31 C 0.7518(8) -0.2185(6) 0.3575(5) 0.075(3) Uani 1 1 d . . . . .
H31 H 0.7552 -0.1530 0.3165 0.089 Uiso 1 1 calc R U . . .
C32 C 0.8158(9) -0.2899(6) 0.3309(6) 0.083(3) Uani 1 1 d . . . . .
H32 H 0.8612 -0.2732 0.2706 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8159(6) -0.3830(5) 0.3881(6) 0.0590(18) Uani 1 1 d . . . . .
H33 H 0.8623 -0.4312 0.3692 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7487(6) -0.4067(5) 0.4733(6) 0.0611(19) Uani 1 1 d . . . . .
H34 H 0.7479 -0.4719 0.5145 0.073 Uiso 1 1 calc R U . . .
C35 C 0.6809(6) -0.3359(4) 0.5009(5) 0.0474(15) Uani 1 1 d . . . . .
H35 H 0.6329 -0.3534 0.5602 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7044(4) -0.0694(4) 0.4951(3) 0.0303(10) Uani 1 1 d . . . . .
C37 C 0.7473(5) 0.0174(4) 0.4277(4) 0.0400(13) Uani 1 1 d . . . . .
H37 H 0.7203 0.0379 0.3705 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8296(6) 0.0743(5) 0.4436(5) 0.0480(14) Uani 1 1 d . . . . .
H38 H 0.8575 0.1344 0.3977 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8712(5) 0.0440(4) 0.5262(4) 0.0424(13) Uani 1 1 d . . . . .
H39 H 0.9289 0.0825 0.5364 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8290(5) -0.0418(4) 0.5931(4) 0.0397(13) Uani 1 1 d . . . . .
H40 H 0.8574 -0.0625 0.6498 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7448(5) -0.0988(4) 0.5787(4) 0.0365(12) Uani 1 1 d . . . . .
H41 H 0.7150 -0.1576 0.6257 0.044 Uiso 1 1 calc R U . . .
N1 N 0.1036(4) 0.1135(3) 0.0441(3) 0.0300(9) Uani 1 1 d . . . . .
N2 N -0.0426(4) 0.2367(3) 0.0103(3) 0.0390(10) Uani 1 1 d . . . . .
N3 N 0.0336(5) 0.1960(4) 0.1445(4) 0.0464(12) Uani 1 1 d D . . . .
H3N H 0.085(5) 0.161(5) 0.176(4) 0.056 Uiso 1 1 d D U . . .
N4 N 0.2574(4) -0.0112(3) 0.0046(3) 0.0273(9) Uani 1 1 d . . . . .
N5 N 0.3732(4) -0.0799(3) 0.1400(3) 0.0299(9) Uani 1 1 d . . . . .
N6 N 0.5342(4) -0.1605(3) 0.2104(3) 0.0341(10) Uani 1 1 d . . . . .
N7 N 0.3833(4) -0.0945(4) 0.2896(3) 0.0401(11) Uani 1 1 d D . . . .
H7N H 0.318(4) -0.063(5) 0.291(5) 0.048 Uiso 1 1 d D U . . .
P1 P 0.00410(12) 0.44890(10) 0.20815(10) 0.0371(3) Uani 1 1 d . . . . .
P2 P 0.59755(11) -0.14865(9) 0.48069(8) 0.0294(3) Uani 1 1 d . . . . .
Cl1 Cl 0.31237(11) 0.13990(9) 0.16371(8) 0.0331(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09223(11) -0.06745(10) 0.24989(8) 0.0362(3) Uani 1 1 d . . . . .
Cl3 Cl -0.28880(17) 0.61178(15) 0.06722(12) 0.0650(5) Uani 1 1 d . . . . .
Cl4 Cl 0.32919(13) -0.26333(11) 0.74152(10) 0.0464(3) Uani 1 1 d . . . . .
Zn1 Zn 0.22569(6) 0.02177(5) 0.12792(4) 0.02670(14) Uani 1 1 d . . . . .
Au1 Au -0.14178(2) 0.52833(2) 0.13974(2) 0.04406(9) Uani 1 1 d . . . . .
Au2 Au 0.46538(2) -0.20805(2) 0.60907(2) 0.03305(8) Uani 1 1 d . . . . .
C43 C 0.4718(7) 0.3803(6) 0.1117(5) 0.0641(19) Uani 1 1 d . . . . .
H43A H 0.5253 0.3250 0.1161 0.096 Uiso 1 1 calc R U . . .
H43B H 0.5179 0.4413 0.0940 0.096 Uiso 1 1 calc R U . . .
H43C H 0.4232 0.3844 0.0652 0.096 Uiso 1 1 calc R U . . .
C45 C 0.3964(6) 0.3658(5) 0.2002(5) 0.0489(15) Uani 1 1 d . . . . .
N9 N 0.3366(5) 0.3536(5) 0.2691(5) 0.0613(15) Uani 1 1 d . . . . .
C42 C 0.5572(8) 0.5119(8) 0.3206(8) 0.087(3) Uani 1 1 d . . . . .
H42A H 0.5731 0.4481 0.3637 0.130 Uiso 1 1 calc R U . . .
H42B H 0.6320 0.5457 0.2872 0.130 Uiso 1 1 calc R U . . .
H42C H 0.5119 0.5023 0.2767 0.130 Uiso 1 1 calc R U . . .
C44 C 0.4912(6) 0.5700(5) 0.3705(6) 0.0603(18) Uani 1 1 d . . . . .
N8 N 0.4393(7) 0.6146(6) 0.4114(7) 0.087(2) 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 N3 1.332(8) . ?
C1 N1 1.343(7) . ?
C1 N2 1.361(7) . ?
C2 N1 1.346(7) . ?
C2 C3 1.381(8) . ?
C2 C5 1.488(8) . ?
C3 C4 1.377(9) . ?
C3 H3 0.9500 . ?
C4 N2 1.313(8) . ?
C4 H4 0.9500 . ?
C5 N4 1.335(7) . ?
C5 C6 1.390(7) . ?
C6 C7 1.377(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(7) . ?
C8 H8 0.9500 . ?
C9 N4 1.336(7) . ?
C9 C11 1.489(7) . ?
C10 N7 1.336(7) . ?
C10 N6 1.349(7) . ?
C10 N5 1.357(7) . ?
C11 N5 1.343(7) . ?
C11 C12 1.378(8) . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C13 N6 1.320(8) . ?
C13 H13 0.9500 . ?
C14 N3 1.456(8) . ?
C14 C15 1.511(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 P1 1.821(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.364(8) . ?
C16 C21 1.399(9) . ?
C16 P1 1.817(6) . ?
C17 C18 1.396(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.374(10) . ?
C22 C27 1.379(9) . ?
C22 P1 1.823(6) . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.356(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N7 1.464(7) . ?
C28 C29 1.522(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 P2 1.827(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.363(8) . ?
C30 C31 1.367(9) . ?
C30 P2 1.821(5) . ?
C31 C32 1.372(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.350(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.387(8) . ?
C36 C41 1.393(8) . ?
C36 P2 1.805(5) . ?
C37 C38 1.385(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N1 Zn1 2.197(4) . ?
N3 H3N 0.87(2) . ?
N4 Zn1 2.097(4) . ?
N5 Zn1 2.193(4) . ?
N7 H7N 0.86(2) . ?
P1 Au1 2.2306(14) . ?
P2 Au2 2.2271(13) . ?
Cl1 Zn1 2.2759(13) . ?
Cl2 Zn1 2.2714(14) . ?
Cl3 Au1 2.2895(16) . ?
Cl4 Au2 2.2881(14) . ?
C43 C45 1.449(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 N9 1.132(9) . ?
C42 C44 1.431(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 N8 1.130(11) . ?

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
N3 C1 N1 117.1(5) . . ?
N3 C1 N2 118.0(5) . . ?
N1 C1 N2 124.9(5) . . ?
N1 C2 C3 121.3(5) . . ?
N1 C2 C5 114.8(4) . . ?
C3 C2 C5 123.8(5) . . ?
C4 C3 C2 116.2(5) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
N2 C4 C3 124.9(5) . . ?
N2 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
N4 C5 C6 120.9(5) . . ?
N4 C5 C2 114.7(4) . . ?
C6 C5 C2 124.4(5) . . ?
C7 C6 C5 118.3(5) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 118.1(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N4 C9 C8 120.8(5) . . ?
N4 C9 C11 114.6(4) . . ?
C8 C9 C11 124.5(5) . . ?
N7 C10 N6 118.4(5) . . ?
N7 C10 N5 117.2(5) . . ?
N6 C10 N5 124.4(5) . . ?
N5 C11 C12 122.0(5) . . ?
N5 C11 C9 114.1(4) . . ?
C12 C11 C9 123.9(5) . . ?
C11 C12 C13 116.1(5) . . ?
C11 C12 H12 122.0 . . ?
C13 C12 H12 122.0 . . ?
N6 C13 C12 123.8(5) . . ?
N6 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N3 C14 C15 111.1(5) . . ?
N3 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 P1 111.1(4) . . ?
C14 C15 H15A 109.4 . . ?
P1 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
P1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C21 119.6(6) . . ?
C17 C16 P1 119.6(5) . . ?
C21 C16 P1 120.8(4) . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C23 C22 C27 120.1(6) . . ?
C23 C22 P1 120.4(5) . . ?
C27 C22 P1 119.5(5) . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 118.8(7) . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N7 C28 C29 112.9(5) . . ?
N7 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N7 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 P2 109.0(4) . . ?
C28 C29 H29A 109.9 . . ?
P2 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
P2 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C35 C30 C31 118.8(5) . . ?
C35 C30 P2 120.0(4) . . ?
C31 C30 P2 121.2(5) . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 121.7(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.8(6) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.3(6) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C41 119.4(5) . . ?
C37 C36 P2 123.4(4) . . ?
C41 C36 P2 117.2(4) . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.8(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 119.8(5) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C1 N1 C2 117.5(4) . . ?
C1 N1 Zn1 127.1(3) . . ?
C2 N1 Zn1 115.4(3) . . ?
C4 N2 C1 115.2(5) . . ?
C1 N3 C14 125.3(5) . . ?
C1 N3 H3N 114(5) . . ?
C14 N3 H3N 119(5) . . ?
C5 N4 C9 121.0(4) . . ?
C5 N4 Zn1 119.1(3) . . ?
C9 N4 Zn1 119.6(3) . . ?
C11 N5 C10 117.2(4) . . ?
C11 N5 Zn1 116.0(3) . . ?
C10 N5 Zn1 126.5(3) . . ?
C13 N6 C10 116.3(5) . . ?
C10 N7 C28 122.7(5) . . ?
C10 N7 H7N 119(5) . . ?
C28 N7 H7N 118(5) . . ?
C16 P1 C15 104.2(3) . . ?
C16 P1 C22 105.7(3) . . ?
C15 P1 C22 105.7(3) . . ?
C16 P1 Au1 114.33(19) . . ?
C15 P1 Au1 113.1(2) . . ?
C22 P1 Au1 112.9(2) . . ?
C36 P2 C30 105.5(2) . . ?
C36 P2 C29 107.3(3) . . ?
C30 P2 C29 105.1(2) . . ?
C36 P2 Au2 111.26(17) . . ?
C30 P2 Au2 114.46(18) . . ?
C29 P2 Au2 112.62(19) . . ?
N4 Zn1 N5 74.69(16) . . ?
N4 Zn1 N1 74.94(16) . . ?
N5 Zn1 N1 149.39(16) . . ?
N4 Zn1 Cl2 120.71(11) . . ?
N5 Zn1 Cl2 99.60(12) . . ?
N1 Zn1 Cl2 99.00(12) . . ?
N4 Zn1 Cl1 128.66(11) . . ?
N5 Zn1 Cl1 96.77(11) . . ?
N1 Zn1 Cl1 99.15(11) . . ?
Cl2 Zn1 Cl1 110.62(5) . . ?
P1 Au1 Cl3 178.87(7) . . ?
P2 Au2 Cl4 177.84(5) . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C45 C43 179.1(8) . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C44 C42 178.8(11) . . ?

_refine_diff_density_max         3.312
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_13216o
_database_code_depnum_ccdc_archive 'CCDC 1860378'
loop_
_audit_author_name
_audit_author_address
'Yu Sun'
;TU Kaiserslautern
Germany
;
_audit_update_record             
;
2018-08-06 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Au Cl N4 P'
_chemical_formula_weight         616.82

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6195(4)
_cell_length_b                   12.3785(4)
_cell_length_c                   18.7756(5)
_cell_angle_alpha                108.768(3)
_cell_angle_beta                 103.715(3)
_cell_angle_gamma                92.291(3)
_cell_volume                     2252.05(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12300
_cell_measurement_theta_min      3.3770
_cell_measurement_theta_max      32.3470

_exptl_crystal_description       'transparent needle'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    6.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29506
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         32.50
_reflns_number_total             14731
_reflns_number_gt                12774
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.6472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14731
_refine_ls_number_parameters     547
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4203(4) 0.5996(4) 0.1750(2) 0.0359(8) Uani 1 1 d . . .
H1 H 0.3573 0.6518 0.1738 0.043 Uiso 1 1 calc R . .
C2 C 0.4236(4) 0.5170(4) 0.1048(2) 0.0322(8) Uani 1 1 d . . .
H2 H 0.3646 0.5133 0.0571 0.039 Uiso 1 1 calc R . .
C3 C 0.5137(3) 0.4417(3) 0.1062(2) 0.0284(7) Uani 1 1 d . . .
H3 H 0.5187 0.3847 0.0593 0.034 Uiso 1 1 calc R . .
C4 C 0.5986(3) 0.4493(3) 0.17756(19) 0.0241(6) Uani 1 1 d . . .
H4 H 0.6607 0.3966 0.1802 0.029 Uiso 1 1 calc R . .
C5 C 0.5900(3) 0.5360(3) 0.24466(18) 0.0212(6) Uani 1 1 d . . .
C6 C 0.6823(3) 0.5510(3) 0.32133(17) 0.0187(5) Uani 1 1 d . . .
C7 C 0.6780(3) 0.6356(3) 0.3904(2) 0.0272(7) Uani 1 1 d . . .
H7 H 0.6154 0.6883 0.3910 0.033 Uiso 1 1 calc R . .
C8 C 0.7679(3) 0.6399(3) 0.45755(19) 0.0280(7) Uani 1 1 d . . .
H8 H 0.7662 0.6973 0.5051 0.034 Uiso 1 1 calc R . .
C9 C 0.8558(3) 0.4898(3) 0.38918(17) 0.0186(5) Uani 1 1 d . . .
C10 C 0.9658(3) 0.3395(3) 0.31603(17) 0.0197(6) Uani 1 1 d . . .
H10A H 1.0549 0.3165 0.3251 0.024 Uiso 1 1 calc R . .
H10B H 0.9572 0.3801 0.2778 0.024 Uiso 1 1 calc R . .
C11 C 0.8660(3) 0.2323(3) 0.28223(17) 0.0187(5) Uani 1 1 d . . .
H11A H 0.7786 0.2560 0.2842 0.022 Uiso 1 1 calc R . .
H11B H 0.8867 0.1843 0.3156 0.022 Uiso 1 1 calc R . .
C12 C 1.0104(3) 0.0850(3) 0.18141(17) 0.0183(5) Uani 1 1 d . . .
C13 C 1.0329(3) 0.0292(3) 0.10923(19) 0.0293(7) Uani 1 1 d . . .
H13 H 0.9714 0.0268 0.0627 0.035 Uiso 1 1 calc R . .
C14 C 1.1463(4) -0.0234(4) 0.1053(2) 0.0350(9) Uani 1 1 d . . .
H14 H 1.1598 -0.0640 0.0559 0.042 Uiso 1 1 calc R . .
C15 C 1.2387(4) -0.0170(4) 0.1725(2) 0.0359(9) Uani 1 1 d . . .
H15 H 1.3158 -0.0526 0.1694 0.043 Uiso 1 1 calc R . .
C16 C 1.2182(4) 0.0415(4) 0.2444(2) 0.0313(8) Uani 1 1 d . . .
H16 H 1.2834 0.0486 0.2907 0.038 Uiso 1 1 calc R . .
C17 C 1.1044(3) 0.0897(3) 0.24963(19) 0.0250(6) Uani 1 1 d . . .
H17 H 1.0894 0.1261 0.2993 0.030 Uiso 1 1 calc R . .
C18 C 0.7359(3) 0.0242(3) 0.15948(18) 0.0231(6) Uani 1 1 d . . .
C19 C 0.6092(3) 0.0241(3) 0.1156(2) 0.0273(7) Uani 1 1 d . . .
H19 H 0.5877 0.0878 0.0993 0.033 Uiso 1 1 calc R . .
C20 C 0.5153(4) -0.0688(4) 0.0959(2) 0.0381(9) Uani 1 1 d . . .
H20 H 0.4294 -0.0692 0.0659 0.046 Uiso 1 1 calc R . .
C21 C 0.5467(4) -0.1612(4) 0.1199(3) 0.0411(9) Uani 1 1 d . . .
H21 H 0.4824 -0.2255 0.1056 0.049 Uiso 1 1 calc R . .
C22 C 0.6706(5) -0.1609(4) 0.1646(3) 0.0452(10) Uani 1 1 d . . .
H22 H 0.6910 -0.2237 0.1821 0.054 Uiso 1 1 calc R . .
C23 C 0.7653(4) -0.0679(3) 0.1836(2) 0.0324(8) Uani 1 1 d . . .
H23 H 0.8510 -0.0679 0.2135 0.039 Uiso 1 1 calc R . .
N1 N 0.5014(3) 0.6093(3) 0.24417(17) 0.0282(6) Uani 1 1 d . . .
N2 N 0.7720(2) 0.4768(2) 0.32051(15) 0.0186(5) Uani 1 1 d . . .
N3 N 0.8580(3) 0.5670(2) 0.45947(15) 0.0232(5) Uani 1 1 d . . .
N4 N 0.9492(3) 0.4171(2) 0.38870(15) 0.0221(5) Uani 1 1 d D . .
H4N H 0.995(3) 0.431(4) 0.4351(13) 0.027 Uiso 1 1 d D . .
P1 P 0.85894(7) 0.14517(7) 0.18226(4) 0.01745(14) Uani 1 1 d . . .
Cl1 Cl 0.76656(8) 0.32691(8) 0.00571(5) 0.02897(17) Uani 1 1 d . . .
Au1 Au 0.813585(11) 0.237957(10) 0.096984(6) 0.02009(3) Uani 1 1 d . . .
C24 C 0.2770(4) 0.1911(4) 0.0393(2) 0.0389(9) Uani 1 1 d . . .
H24 H 0.3085 0.1353 0.0017 0.047 Uiso 1 1 calc R . .
C25 C 0.1701(4) 0.2429(4) 0.0129(2) 0.0374(9) Uani 1 1 d . . .
H25 H 0.1299 0.2233 -0.0413 0.045 Uiso 1 1 calc R . .
C26 C 0.1244(4) 0.3235(4) 0.0677(2) 0.0383(9) Uani 1 1 d . . .
H26 H 0.0520 0.3610 0.0518 0.046 Uiso 1 1 calc R . .
C27 C 0.1854(3) 0.3490(3) 0.1460(2) 0.0290(7) Uani 1 1 d . . .
H27 H 0.1550 0.4036 0.1847 0.035 Uiso 1 1 calc R . .
C28 C 0.2918(3) 0.2935(3) 0.16710(19) 0.0256(6) Uani 1 1 d . . .
C29 C 0.3645(3) 0.3208(3) 0.25003(18) 0.0212(6) Uani 1 1 d . . .
C30 C 0.4773(3) 0.2728(3) 0.2715(2) 0.0267(7) Uani 1 1 d . . .
H30 H 0.5096 0.2177 0.2340 0.032 Uiso 1 1 calc R . .
C31 C 0.5397(3) 0.3092(3) 0.3499(2) 0.0265(7) Uani 1 1 d . . .
H31 H 0.6187 0.2799 0.3661 0.032 Uiso 1 1 calc R . .
C32 C 0.3827(3) 0.4231(3) 0.37812(18) 0.0219(6) Uani 1 1 d . . .
C33 C 0.2411(3) 0.5730(3) 0.41441(19) 0.0229(6) Uani 1 1 d . . .
H33A H 0.1990 0.6030 0.4574 0.027 Uiso 1 1 calc R . .
H33B H 0.1720 0.5302 0.3664 0.027 Uiso 1 1 calc R . .
C34 C 0.3110(3) 0.6736(3) 0.40226(19) 0.0212(6) Uani 1 1 d . . .
H34A H 0.3438 0.6428 0.3554 0.025 Uiso 1 1 calc R . .
H34B H 0.3879 0.7081 0.4475 0.025 Uiso 1 1 calc R . .
C35 C 0.3320(3) 0.8968(3) 0.39149(17) 0.0191(5) Uani 1 1 d . . .
C36 C 0.3297(3) 1.0115(3) 0.43381(19) 0.0246(6) Uani 1 1 d . . .
H36 H 0.2624 1.0326 0.4592 0.030 Uiso 1 1 calc R . .
C37 C 0.4255(4) 1.0953(3) 0.4390(2) 0.0307(7) Uani 1 1 d . . .
H37 H 0.4231 1.1737 0.4674 0.037 Uiso 1 1 calc R . .
C38 C 0.5249(3) 1.0649(3) 0.4029(2) 0.0305(7) Uani 1 1 d . . .
H38 H 0.5914 1.1224 0.4077 0.037 Uiso 1 1 calc R . .
C39 C 0.5277(3) 0.9512(3) 0.3599(2) 0.0293(7) Uani 1 1 d . . .
H39 H 0.5950 0.9310 0.3343 0.035 Uiso 1 1 calc R . .
C40 C 0.4314(3) 0.8662(3) 0.35404(19) 0.0239(6) Uani 1 1 d . . .
H40 H 0.4333 0.7881 0.3248 0.029 Uiso 1 1 calc R . .
C41 C 0.1077(3) 0.7262(3) 0.29213(19) 0.0225(6) Uani 1 1 d . . .
C42 C 0.1370(3) 0.7462(3) 0.2286(2) 0.0301(7) Uani 1 1 d . . .
H42 H 0.2114 0.7983 0.2368 0.036 Uiso 1 1 calc R . .
C43 C 0.0586(4) 0.6907(4) 0.1535(2) 0.0389(9) Uani 1 1 d . . .
H43 H 0.0784 0.7066 0.1108 0.047 Uiso 1 1 calc R . .
C44 C -0.0476(4) 0.6128(4) 0.1407(2) 0.0390(9) Uani 1 1 d . . .
H44 H -0.0999 0.5738 0.0891 0.047 Uiso 1 1 calc R . .
C45 C -0.0781(4) 0.5914(4) 0.2029(3) 0.0447(10) Uani 1 1 d . . .
H45 H -0.1513 0.5375 0.1941 0.054 Uiso 1 1 calc R . .
C46 C -0.0015(4) 0.6486(4) 0.2783(2) 0.0368(9) Uani 1 1 d . . .
H46 H -0.0238 0.6346 0.3209 0.044 Uiso 1 1 calc R . .
N5 N 0.3373(3) 0.2160(3) 0.11462(17) 0.0312(6) Uani 1 1 d . . .
N6 N 0.3155(3) 0.3966(2) 0.30283(16) 0.0229(5) Uani 1 1 d . . .
N7 N 0.4944(3) 0.3845(2) 0.40482(16) 0.0247(6) Uani 1 1 d . . .
N8 N 0.3321(3) 0.4962(3) 0.43302(16) 0.0251(6) Uani 1 1 d D . .
H8N H 0.378(4) 0.520(4) 0.4814(13) 0.030 Uiso 1 1 d D . .
P2 P 0.21263(8) 0.78722(7) 0.39041(5) 0.01975(15) Uani 1 1 d . . .
Cl2 Cl 0.00256(11) 0.91354(11) 0.57879(6) 0.0459(3) Uani 1 1 d . . .
Au2 Au 0.106456(12) 0.848593(12) 0.482096(7) 0.02565(4) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.343(5) . ?
C1 C2 1.392(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.334(4) . ?
C5 C6 1.487(4) . ?
C6 N2 1.348(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.344(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.338(4) . ?
C9 N3 1.352(4) . ?
C9 N4 1.365(4) . ?
C10 N4 1.449(4) . ?
C10 C11 1.521(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 P1 1.821(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(4) . ?
C12 C17 1.407(4) . ?
C12 P1 1.801(3) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.377(5) . ?
C18 C19 1.402(5) . ?
C18 P1 1.816(3) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N4 H4N 0.851(18) . ?
P1 Au1 2.2309(8) . ?
Cl1 Au1 2.2915(8) . ?
C24 N5 1.335(5) . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 N5 1.334(4) . ?
C28 C29 1.485(5) . ?
C29 N6 1.349(4) . ?
C29 C30 1.390(5) . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 N7 1.347(4) . ?
C31 H31 0.9500 . ?
C32 N7 1.343(4) . ?
C32 N6 1.349(4) . ?
C32 N8 1.368(4) . ?
C33 N8 1.445(4) . ?
C33 C34 1.530(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 P2 1.824(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.391(5) . ?
C35 C40 1.402(4) . ?
C35 P2 1.811(3) . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.392(5) . ?
C41 C46 1.394(5) . ?
C41 P2 1.811(3) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N8 H8N 0.868(19) . ?
P2 Au2 2.2268(8) . ?
Cl2 Au2 2.2894(9) . ?

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
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 120.4(3) . . ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 123.0(3) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
N3 C8 C7 123.4(3) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N2 C9 N3 127.1(3) . . ?
N2 C9 N4 116.8(3) . . ?
N3 C9 N4 116.1(3) . . ?
N4 C10 C11 112.0(3) . . ?
N4 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 P1 114.5(2) . . ?
C10 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 P1 117.6(2) . . ?
C17 C12 P1 123.2(2) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 P1 121.3(3) . . ?
C19 C18 P1 119.3(3) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 120.7(4) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C5 N1 C1 117.5(3) . . ?
C9 N2 C6 116.3(3) . . ?
C8 N3 C9 114.6(3) . . ?
C9 N4 C10 121.0(3) . . ?
C9 N4 H4N 109(3) . . ?
C10 N4 H4N 130(3) . . ?
C12 P1 C18 105.51(15) . . ?
C12 P1 C11 108.49(14) . . ?
C18 P1 C11 104.25(14) . . ?
C12 P1 Au1 111.34(10) . . ?
C18 P1 Au1 112.22(11) . . ?
C11 P1 Au1 114.42(10) . . ?
P1 Au1 Cl1 177.86(3) . . ?
N5 C24 C25 123.3(4) . . ?
N5 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N5 C28 C27 122.4(3) . . ?
N5 C28 C29 116.1(3) . . ?
C27 C28 C29 121.4(3) . . ?
N6 C29 C30 122.4(3) . . ?
N6 C29 C28 115.7(3) . . ?
C30 C29 C28 121.9(3) . . ?
C31 C30 C29 116.5(3) . . ?
C31 C30 H30 121.8 . . ?
C29 C30 H30 121.8 . . ?
N7 C31 C30 123.3(3) . . ?
N7 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N7 C32 N6 126.5(3) . . ?
N7 C32 N8 116.5(3) . . ?
N6 C32 N8 117.0(3) . . ?
N8 C33 C34 110.8(3) . . ?
N8 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 P2 115.7(2) . . ?
C33 C34 H34A 108.3 . . ?
P2 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
P2 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C40 119.7(3) . . ?
C36 C35 P2 119.7(2) . . ?
C40 C35 P2 120.5(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 P2 122.8(3) . . ?
C46 C41 P2 118.6(3) . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C28 N5 C24 118.1(3) . . ?
C29 N6 C32 115.8(3) . . ?
C32 N7 C31 115.4(3) . . ?
C32 N8 C33 122.2(3) . . ?
C32 N8 H8N 118(3) . . ?
C33 N8 H8N 114(3) . . ?
C41 P2 C35 107.85(15) . . ?
C41 P2 C34 104.19(15) . . ?
C35 P2 C34 102.66(14) . . ?
C41 P2 Au2 114.35(10) . . ?
C35 P2 Au2 113.52(10) . . ?
C34 P2 Au2 113.21(11) . . ?
P2 Au2 Cl2 178.47(4) . . ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.741
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.178
