# 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 2020

####################################################################### 
# 
# 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_[Au2L52](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 1964955'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C65 H106 Au4 Cl10 F24 N16 P4'
_chemical_formula_weight         2833.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2720(13)
_cell_length_b                   18.403(2)
_cell_length_c                   20.5222(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.341(4)
_cell_angle_gamma                90
_cell_volume                     5116.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    6.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0717
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126439
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10515
_reflns_number_gt                7043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+57.2513P] 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         10515
_refine_ls_number_parameters     535
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2553
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_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 0.3593(9) 0.6539(10) 0.4595(7) 0.054(4) Uani 1 1 d . . . . .
C2 C 0.5097(11) 0.6080(10) 0.4813(9) 0.068(5) Uani 1 1 d . . . . .
H2 H 0.5748 0.5957 0.5047 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4604(11) 0.5924(11) 0.4140(8) 0.070(5) Uani 1 1 d . . . . .
H3 H 0.4838 0.5668 0.3833 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2923(10) 0.6191(9) 0.3366(7) 0.055(4) Uani 1 1 d . . . . .
H4A H 0.2307 0.6041 0.3431 0.066 Uiso 1 1 calc R U . . .
H4B H 0.3101 0.5833 0.3078 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3541(12) 0.7277(12) 0.2903(9) 0.072(5) Uani 1 1 d . . . . .
H5 H 0.4196 0.7131 0.3007 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3162(13) 0.7876(14) 0.2610(11) 0.095(7) Uani 1 1 d . . . . .
H6 H 0.3501 0.8234 0.2456 0.114 Uiso 1 1 calc R U . . .
C7 C 0.1947(9) 0.7269(9) 0.2821(6) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.4733(12) 0.6695(15) 0.5802(8) 0.087(7) Uani 1 1 d . . . . .
C9 C 0.4712(18) 0.7545(17) 0.5784(14) 0.130(10) Uani 1 1 d . . . . .
H9A H 0.5065 0.7732 0.6231 0.195 Uiso 1 1 calc R U . . .
H9B H 0.4040 0.7710 0.5652 0.195 Uiso 1 1 calc R U . . .
H9C H 0.5017 0.7715 0.5457 0.195 Uiso 1 1 calc R U . . .
C10 C 0.4026(16) 0.634(2) 0.6109(11) 0.138(13) Uani 1 1 d . . . . .
H10A H 0.3380 0.6547 0.5909 0.207 Uiso 1 1 calc R U . . .
H10B H 0.4241 0.6423 0.6596 0.207 Uiso 1 1 calc R U . . .
H10C H 0.4003 0.5829 0.6019 0.207 Uiso 1 1 calc R U . . .
C11 C 0.5786(12) 0.6426(17) 0.6169(10) 0.108(9) Uani 1 1 d . . . . .
H11A H 0.5764 0.5929 0.6305 0.161 Uiso 1 1 calc R U . . .
H11B H 0.6078 0.6719 0.6569 0.161 Uiso 1 1 calc R U . . .
H11C H 0.6173 0.6462 0.5864 0.161 Uiso 1 1 calc R U . . .
C12 C 0.1466(14) 0.8484(12) 0.2205(10) 0.083(6) Uani 1 1 d . . . . .
C13 C 0.078(2) 0.8674(15) 0.2553(14) 0.135(11) Uani 1 1 d . . . . .
H13A H 0.0437 0.9108 0.2355 0.203 Uiso 1 1 calc R U . . .
H13B H 0.1131 0.8756 0.3030 0.203 Uiso 1 1 calc R U . . .
H13C H 0.0317 0.8285 0.2510 0.203 Uiso 1 1 calc R U . . .
C14 C 0.083(3) 0.816(2) 0.1516(13) 0.173(17) Uani 1 1 d . . . . .
H14A H 0.0174 0.8071 0.1532 0.259 Uiso 1 1 calc R U . . .
H14B H 0.1115 0.7708 0.1436 0.259 Uiso 1 1 calc R U . . .
H14C H 0.0803 0.8492 0.1151 0.259 Uiso 1 1 calc R U . . .
C15 C 0.193(3) 0.906(2) 0.197(3) 0.29(4) Uani 1 1 d . . . . .
H15A H 0.1444 0.9358 0.1660 0.438 Uiso 1 1 calc R U . . .
H15B H 0.2368 0.8863 0.1742 0.438 Uiso 1 1 calc R U . . .
H15C H 0.2308 0.9345 0.2357 0.438 Uiso 1 1 calc R U . . .
C16 C 0.1038(9) 0.7424(9) 0.4721(6) 0.051(4) Uani 1 1 d . . . . .
C17 C -0.0120(15) 0.8049(13) 0.4973(11) 0.089(7) Uani 1 1 d . . . . .
H17 H -0.0430 0.8421 0.5133 0.107 Uiso 1 1 calc R U . . .
C18 C -0.0522(11) 0.7414(13) 0.4726(9) 0.076(6) Uani 1 1 d . . . . .
H18 H -0.1166 0.7265 0.4668 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0107(10) 0.6283(9) 0.4300(7) 0.053(4) Uani 1 1 d . . . . .
H19A H 0.0721 0.6129 0.4234 0.064 Uiso 1 1 calc R U . . .
H19B H -0.0043 0.5952 0.4621 0.064 Uiso 1 1 calc R U . . .
C20 C -0.1617(11) 0.6009(11) 0.3560(8) 0.068(5) Uani 1 1 d . . . . .
H20 H -0.1848 0.5820 0.3900 0.081 Uiso 1 1 calc R U . . .
C21 C -0.2129(10) 0.6080(10) 0.2907(8) 0.066(4) Uani 1 1 d . . . . .
H21 H -0.2794 0.5969 0.2708 0.080 Uiso 1 1 calc R U . . .
C22 C -0.0606(10) 0.6485(10) 0.3035(7) 0.060(4) Uani 1 1 d . . . . .
C23 C 0.1507(16) 0.8696(12) 0.5214(11) 0.087(6) Uani 1 1 d . . . . .
C24 C 0.204(3) 0.8837(19) 0.4730(19) 0.175(16) Uani 1 1 d . . . . .
H24A H 0.2509 0.9220 0.4903 0.262 Uiso 1 1 calc R U . . .
H24B H 0.1583 0.8980 0.4297 0.262 Uiso 1 1 calc R U . . .
H24C H 0.2381 0.8405 0.4671 0.262 Uiso 1 1 calc R U . . .
C25 C 0.2229(18) 0.8477(16) 0.5880(15) 0.138(11) Uani 1 1 d . . . . .
H25A H 0.1907 0.8464 0.6226 0.206 Uiso 1 1 calc R U . . .
H25B H 0.2761 0.8821 0.6009 0.206 Uiso 1 1 calc R U . . .
H25C H 0.2486 0.8003 0.5836 0.206 Uiso 1 1 calc R U . . .
C26 C 0.094(2) 0.9373(15) 0.5274(16) 0.148(12) Uani 1 1 d . . . . .
H26A H 0.1329 0.9795 0.5263 0.222 Uiso 1 1 calc R U . . .
H26B H 0.0791 0.9362 0.5699 0.222 Uiso 1 1 calc R U . . .
H26C H 0.0334 0.9392 0.4898 0.222 Uiso 1 1 calc R U . . .
C27 C -0.1798(11) 0.6493(13) 0.1816(8) 0.075(6) Uani 1 1 d . . . . .
C28 C -0.174(3) 0.7266(18) 0.1684(16) 0.170(15) Uani 1 1 d . . . . .
H28A H -0.2088 0.7535 0.1935 0.254 Uiso 1 1 calc R U . . .
H28B H -0.2030 0.7358 0.1202 0.254 Uiso 1 1 calc R U . . .
H28C H -0.1059 0.7415 0.1827 0.254 Uiso 1 1 calc R U . . .
C29 C -0.2856(16) 0.629(2) 0.1495(12) 0.162(16) Uani 1 1 d . . . . .
H29A H -0.2918 0.5770 0.1486 0.244 Uiso 1 1 calc R U . . .
H29B H -0.3087 0.6474 0.1034 0.244 Uiso 1 1 calc R U . . .
H29C H -0.3242 0.6493 0.1757 0.244 Uiso 1 1 calc R U . . .
C30 C -0.108(2) 0.612(3) 0.1582(11) 0.190(19) Uani 1 1 d . . . . .
H30A H -0.0440 0.6323 0.1795 0.285 Uiso 1 1 calc R U . . .
H30B H -0.1253 0.6164 0.1092 0.285 Uiso 1 1 calc R U . . .
H30C H -0.1074 0.5612 0.1701 0.285 Uiso 1 1 calc R U . . .
N1 N 0.4472(8) 0.6448(8) 0.5081(6) 0.058(3) Uani 1 1 d . . . . .
N2 N 0.3685(8) 0.6231(7) 0.4019(6) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.2798(8) 0.6904(8) 0.3030(6) 0.061(4) Uani 1 1 d . . . . .
N4 N 0.2165(9) 0.7903(8) 0.2560(7) 0.066(4) Uani 1 1 d . . . . .
N5 N -0.1507(7) 0.6344(7) 0.2574(6) 0.053(3) Uani 1 1 d . . . . .
N6 N -0.0678(8) 0.6266(7) 0.3651(6) 0.053(3) Uani 1 1 d . . . . .
N7 N 0.0211(8) 0.7017(8) 0.4573(6) 0.056(3) Uani 1 1 d . . . . .
N8 N 0.0811(9) 0.8060(8) 0.4951(7) 0.063(4) Uani 1 1 d . . . . .
F1 F 0.9117(13) 0.5748(14) 0.5419(10) 0.202(10) Uani 1 1 d . . . . .
F2 F 0.8812(15) 0.4983(12) 0.6138(7) 0.178(9) Uani 1 1 d . . . . .
F3 F 0.8286(17) 0.6079(11) 0.6116(9) 0.180(8) Uani 1 1 d . . . . .
F4 F 0.7243(11) 0.5264(12) 0.5722(12) 0.189(9) Uani 1 1 d . . . . .
F5 F 0.7558(15) 0.5969(12) 0.4981(10) 0.179(8) Uani 1 1 d . . . . .
F6 F 0.8217(15) 0.4876(11) 0.5026(8) 0.179(9) Uani 1 1 d . . . . .
F7 F 0.5585(15) 0.5370(17) 0.2894(10) 0.223(12) Uani 1 1 d . . . . .
F8 F 0.4181(15) 0.4997(19) 0.2636(12) 0.249(15) Uani 1 1 d . . . . .
F9 F 0.439(3) 0.5930(13) 0.2267(14) 0.287(19) Uani 1 1 d . . . . .
F10 F 0.3968(15) 0.5050(13) 0.1512(8) 0.183(9) Uani 1 1 d . . . . .
F11 F 0.540(2) 0.549(2) 0.1814(14) 0.32(2) Uani 1 1 d . . . . .
F12 F 0.523(2) 0.4486(15) 0.2184(13) 0.264(17) Uani 1 1 d . . . . .
P1 P 0.8221(3) 0.5489(3) 0.5575(2) 0.0694(12) Uani 1 1 d . . . . .
P2 P 0.4797(4) 0.5197(4) 0.2197(3) 0.0843(16) Uani 1 1 d . . . . .
Au1 Au 0.23314(4) 0.70178(3) 0.46429(3) 0.0503(2) Uani 1 1 d . . . . .
Au2 Au 0.06553(4) 0.68949(4) 0.29241(3) 0.0504(2) Uani 1 1 d . . . . .
C31 C 0.1869(13) 0.4292(8) 0.2299(10) 0.128(9) Uiso 1 1 d D . . . .
H31A H 0.1921 0.4120 0.2756 0.153 Uiso 1 1 calc R U . . .
H31B H 0.2528 0.4415 0.2296 0.153 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1143(7) 0.5066(5) 0.2126(5) 0.154(3) Uiso 1 1 d D . . . .
Cl2 Cl 0.1408(9) 0.3599(5) 0.1716(6) 0.210(5) Uiso 1 1 d D . . . .
C32 C 0.614(4) 0.8166(19) 0.3809(11) 0.29(3) Uiso 1 1 d D . . . .
H32A H 0.6342 0.8637 0.3687 0.351 Uiso 1 1 calc R U . . .
H32B H 0.5472 0.8211 0.3826 0.351 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6153(16) 0.7544(14) 0.3179(8) 0.336(10) Uiso 1 1 d D . . . .
Cl4 Cl 0.6911(16) 0.7927(11) 0.4614(8) 0.310(9) Uiso 1 1 d D . . . .
C33 C 0.404(3) 0.984(3) 0.477(5) 0.25(5) Uiso 0.5 1 d D . P A -1
H33A H 0.3490 1.0057 0.4419 0.298 Uiso 0.5 1 calc R U P A -1
H33B H 0.3829 0.9748 0.5168 0.298 Uiso 0.5 1 calc R U P A -1
Cl5 Cl 0.436(2) 0.9032(16) 0.4472(17) 0.278(15) Uiso 0.5 1 d D . P A -1
Cl6 Cl 0.500(3) 1.0466(16) 0.500(2) 0.305(17) Uiso 0.5 1 d D . P A -1


_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 N1 1.346(17) . ?
C1 N2 1.354(17) . ?
C1 Au1 2.034(12) . ?
C2 N1 1.366(19) . ?
C2 C3 1.37(2) . ?
C2 H2 0.9300 . ?
C3 N2 1.377(17) . ?
C3 H3 0.9300 . ?
C4 N2 1.438(17) . ?
C4 N3 1.47(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.29(3) . ?
C5 N3 1.36(2) . ?
C5 H5 0.9300 . ?
C6 N4 1.39(2) . ?
C6 H6 0.9300 . ?
C7 N3 1.335(18) . ?
C7 N4 1.36(2) . ?
C7 Au2 2.041(13) . ?
C8 N1 1.48(2) . ?
C8 C10 1.50(3) . ?
C8 C11 1.53(2) . ?
C8 C9 1.57(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.42(3) . ?
C12 C15 1.41(3) . ?
C12 N4 1.49(2) . ?
C12 C14 1.54(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N8 1.339(19) . ?
C16 N7 1.349(19) . ?
C16 Au1 2.045(12) . ?
C17 C18 1.33(3) . ?
C17 N8 1.34(2) . ?
C17 H17 0.9300 . ?
C18 N7 1.391(18) . ?
C18 H18 0.9300 . ?
C19 N6 1.445(17) . ?
C19 N7 1.45(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.31(2) . ?
C20 N6 1.376(18) . ?
C20 H20 0.9300 . ?
C21 N5 1.369(18) . ?
C21 H21 0.9300 . ?
C22 N5 1.360(18) . ?
C22 N6 1.361(17) . ?
C22 Au2 2.031(14) . ?
C23 C24 1.45(3) . ?
C23 C25 1.49(3) . ?
C23 N8 1.52(3) . ?
C23 C26 1.51(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.44(4) . ?
C27 C28 1.46(4) . ?
C27 C29 1.49(3) . ?
C27 N5 1.504(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
F1 P1 1.491(13) . ?
F2 P1 1.517(14) . ?
F3 P1 1.535(16) . ?
F4 P1 1.574(15) . ?
F5 P1 1.561(17) . ?
F6 P1 1.594(17) . ?
F7 P2 1.549(19) . ?
F8 P2 1.489(18) . ?
F9 P2 1.50(2) . ?
F10 P2 1.551(17) . ?
F11 P2 1.443(19) . ?
F12 P2 1.45(2) . ?
C31 Cl1 1.730(5) . ?
C31 Cl2 1.731(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 Cl4 1.728(5) . ?
C32 Cl3 1.731(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 Cl6 1.729(5) . ?
C33 Cl5 1.730(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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 N2 105.7(11) . . ?
N1 C1 Au1 130.7(10) . . ?
N2 C1 Au1 123.6(9) . . ?
N1 C2 C3 108.5(13) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C2 C3 N2 104.7(14) . . ?
C2 C3 H3 127.6 . . ?
N2 C3 H3 127.6 . . ?
N2 C4 N3 109.7(13) . . ?
N2 C4 H4A 109.7 . . ?
N3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
N3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N3 106.5(15) . . ?
C6 C5 H5 126.8 . . ?
N3 C5 H5 126.8 . . ?
C5 C6 N4 109.5(16) . . ?
C5 C6 H6 125.2 . . ?
N4 C6 H6 125.2 . . ?
N3 C7 N4 105.1(12) . . ?
N3 C7 Au2 123.9(12) . . ?
N4 C7 Au2 131.0(11) . . ?
N1 C8 C10 107.3(19) . . ?
N1 C8 C11 106.9(15) . . ?
C10 C8 C11 109.9(19) . . ?
N1 C8 C9 106.6(17) . . ?
C10 C8 C9 116(2) . . ?
C11 C8 C9 110(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 117(3) . . ?
C13 C12 N4 113.0(16) . . ?
C15 C12 N4 113(2) . . ?
C13 C12 C14 105(2) . . ?
C15 C12 C14 101(3) . . ?
N4 C12 C14 106(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C16 N7 105.9(12) . . ?
N8 C16 Au1 132.2(11) . . ?
N7 C16 Au1 121.8(11) . . ?
C18 C17 N8 108.2(15) . . ?
C18 C17 H17 125.9 . . ?
N8 C17 H17 125.9 . . ?
C17 C18 N7 106.4(15) . . ?
C17 C18 H18 126.8 . . ?
N7 C18 H18 126.8 . . ?
N6 C19 N7 109.4(12) . . ?
N6 C19 H19A 109.8 . . ?
N7 C19 H19A 109.8 . . ?
N6 C19 H19B 109.8 . . ?
N7 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 N6 108.1(13) . . ?
C21 C20 H20 125.9 . . ?
N6 C20 H20 125.9 . . ?
C20 C21 N5 107.7(13) . . ?
C20 C21 H21 126.2 . . ?
N5 C21 H21 126.2 . . ?
N5 C22 N6 105.0(12) . . ?
N5 C22 Au2 132.1(10) . . ?
N6 C22 Au2 122.9(10) . . ?
C24 C23 C25 109(3) . . ?
C24 C23 N8 108.7(19) . . ?
C25 C23 N8 107.7(19) . . ?
C24 C23 C26 109(3) . . ?
C25 C23 C26 112(2) . . ?
N8 C23 C26 110.8(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 109(3) . . ?
C30 C27 C29 117(3) . . ?
C28 C27 C29 106(2) . . ?
C30 C27 N5 105.4(16) . . ?
C28 C27 N5 111(2) . . ?
C29 C27 N5 108.9(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C2 109.8(12) . . ?
C1 N1 C8 125.8(12) . . ?
C2 N1 C8 124.4(13) . . ?
C1 N2 C3 111.3(12) . . ?
C1 N2 C4 125.7(11) . . ?
C3 N2 C4 123.0(12) . . ?
C7 N3 C5 111.8(15) . . ?
C7 N3 C4 124.4(12) . . ?
C5 N3 C4 123.8(13) . . ?
C7 N4 C6 107.1(14) . . ?
C7 N4 C12 127.4(13) . . ?
C6 N4 C12 125.0(15) . . ?
C22 N5 C21 109.9(12) . . ?
C22 N5 C27 125.3(12) . . ?
C21 N5 C27 124.8(12) . . ?
C22 N6 C20 109.2(12) . . ?
C22 N6 C19 125.8(12) . . ?
C20 N6 C19 125.0(12) . . ?
C16 N7 C18 108.9(15) . . ?
C16 N7 C19 125.4(11) . . ?
C18 N7 C19 125.7(14) . . ?
C16 N8 C17 110.5(15) . . ?
C16 N8 C23 126.5(13) . . ?
C17 N8 C23 122.9(15) . . ?
F1 P1 F2 92.9(13) . . ?
F1 P1 F3 94.0(12) . . ?
F2 P1 F3 89.4(11) . . ?
F1 P1 F5 90.1(12) . . ?
F2 P1 F5 176.1(14) . . ?
F3 P1 F5 92.8(12) . . ?
F1 P1 F4 176.3(13) . . ?
F2 P1 F4 90.4(11) . . ?
F3 P1 F4 84.4(12) . . ?
F5 P1 F4 86.7(11) . . ?
F1 P1 F6 83.5(13) . . ?
F2 P1 F6 89.0(9) . . ?
F3 P1 F6 176.9(12) . . ?
F5 P1 F6 89.0(10) . . ?
F4 P1 F6 98.3(14) . . ?
F11 P2 F12 90(2) . . ?
F11 P2 F8 172(2) . . ?
F12 P2 F8 97(2) . . ?
F11 P2 F9 92(2) . . ?
F12 P2 F9 175.7(15) . . ?
F8 P2 F9 80.8(18) . . ?
F11 P2 F7 92.4(15) . . ?
F12 P2 F7 90.8(15) . . ?
F8 P2 F7 83.5(12) . . ?
F9 P2 F7 85.3(16) . . ?
F11 P2 F10 89.4(15) . . ?
F12 P2 F10 91.9(12) . . ?
F8 P2 F10 94.5(13) . . ?
F9 P2 F10 91.9(14) . . ?
F7 P2 F10 176.8(14) . . ?
C1 Au1 C16 175.5(7) . . ?
C22 Au2 C7 177.8(7) . . ?
Cl1 C31 Cl2 113.0(5) . . ?
Cl1 C31 H31A 109.0 . . ?
Cl2 C31 H31A 109.0 . . ?
Cl1 C31 H31B 109.0 . . ?
Cl2 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
Cl4 C32 Cl3 113.2(5) . . ?
Cl4 C32 H32A 108.9 . . ?
Cl3 C32 H32A 108.9 . . ?
Cl4 C32 H32B 109.0 . . ?
Cl3 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
Cl6 C33 Cl5 113.4(5) . . ?
Cl6 C33 H33A 108.9 . . ?
Cl5 C33 H33A 108.9 . . ?
Cl6 C33 H33B 108.9 . . ?
Cl5 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?

_refine_diff_density_max         2.757
_refine_diff_density_min         -2.711
_refine_diff_density_rms         0.239

####################################################################### 
# 
# 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_[AuBr(L7)(L7O)](BF4)2
_database_code_depnum_ccdc_archive 'CCDC 1964956'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C42 H44 Au B2 Br F8 N12 O'
_chemical_formula_weight         1183.39

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4565(5)
_cell_length_b                   12.7075(7)
_cell_length_c                   15.2901(9)
_cell_angle_alpha                95.188(5)
_cell_angle_beta                 100.081(4)
_cell_angle_gamma                92.521(4)
_cell_volume                     2368.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3487
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27486
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_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         1.359
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9313
_reflns_number_gt                7766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+5.9620P] 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         9313
_refine_ls_number_parameters     558
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1389
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_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 0.8914(5) 0.7497(5) 0.6028(4) 0.0300(14) Uani 1 1 d . . . . .
C2 C 1.0143(6) 0.9151(6) 0.6281(5) 0.0409(17) Uani 1 1 d . . . . .
H2A H 0.9541 0.9561 0.6433 0.061 Uiso 1 1 calc R U . . .
H2B H 1.0517 0.9528 0.5877 0.061 Uiso 1 1 calc R U . . .
H2C H 1.0661 0.9063 0.6826 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0107(6) 0.7602(6) 0.5119(5) 0.0327(15) Uani 1 1 d . . . . .
C4 C 1.0923(6) 0.7903(7) 0.4663(5) 0.0428(18) Uani 1 1 d . . . . .
H4 H 1.1342 0.8556 0.4829 0.051 Uiso 1 1 calc R U . . .
C5 C 1.1097(7) 0.7236(7) 0.3978(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 1.1644 0.7428 0.3650 0.055 Uiso 1 1 calc R U . . .
C6 C 1.0493(6) 0.6259(7) 0.3732(5) 0.0422(18) Uani 1 1 d . . . . .
H6 H 1.0652 0.5808 0.3246 0.051 Uiso 1 1 calc R U . . .
C7 C 0.9675(6) 0.5932(6) 0.4175(5) 0.0367(16) Uani 1 1 d . . . . .
H7 H 0.9267 0.5273 0.4012 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9495(6) 0.6649(6) 0.4881(4) 0.0315(15) Uani 1 1 d . . . . .
C9 C 0.7897(5) 0.5787(5) 0.5455(5) 0.0319(15) Uani 1 1 d . . . . .
H9A H 0.7862 0.5265 0.4928 0.038 Uiso 1 1 calc R U . . .
H9B H 0.8048 0.5411 0.5999 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5919(6) 0.6057(6) 0.4776(5) 0.0331(15) Uani 1 1 d . . . . .
C11 C 0.5660(6) 0.5330(6) 0.4024(5) 0.0400(17) Uani 1 1 d . . . . .
H11 H 0.6175 0.4861 0.3849 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4615(7) 0.5330(6) 0.3548(5) 0.0435(19) Uani 1 1 d . . . . .
H12 H 0.4408 0.4854 0.3023 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3849(7) 0.6002(7) 0.3807(6) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.3135 0.5962 0.3459 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4093(6) 0.6718(6) 0.4550(5) 0.0414(18) Uani 1 1 d . . . . .
H14 H 0.3569 0.7175 0.4727 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5168(6) 0.6737(6) 0.5033(5) 0.0358(16) Uani 1 1 d . . . . .
C16 C 0.5165(6) 0.8236(7) 0.6204(6) 0.0456(19) Uani 1 1 d . . . . .
H16A H 0.4551 0.7967 0.6460 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4898 0.8702 0.5747 0.068 Uiso 1 1 calc R U . . .
H16C H 0.5703 0.8633 0.6676 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6691(6) 0.7067(6) 0.6017(5) 0.0337(15) Uani 1 1 d . . . . .
C18 C 0.9250(6) 0.8379(6) 0.7947(4) 0.0315(14) Uani 1 1 d . . . . .
C19 C 0.8659(7) 1.0230(6) 0.7919(6) 0.0473(19) Uani 1 1 d . . . . .
H19A H 0.8039 0.9908 0.7476 0.071 Uiso 1 1 calc R U . . .
H19B H 0.9053 1.0764 0.7652 0.071 Uiso 1 1 calc R U . . .
H19C H 0.8392 1.0565 0.8435 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0370(6) 0.9610(6) 0.8819(5) 0.0387(17) Uani 1 1 d . . . . .
C21 C 1.0882(8) 1.0547(7) 0.9260(6) 0.053(2) Uani 1 1 d . . . . .
H21 H 1.0565 1.1207 0.9185 0.064 Uiso 1 1 calc R U . . .
C22 C 1.1857(9) 1.0481(9) 0.9806(6) 0.065(3) Uani 1 1 d . . . . .
H22 H 1.2232 1.1107 1.0121 0.078 Uiso 1 1 calc R U . . .
C23 C 1.2318(8) 0.9511(10) 0.9912(6) 0.067(3) Uani 1 1 d . . . . .
H23 H 1.3008 0.9498 1.0290 0.081 Uiso 1 1 calc R U . . .
C24 C 1.1807(7) 0.8565(8) 0.9488(6) 0.052(2) Uani 1 1 d . . . . .
H24 H 1.2117 0.7905 0.9574 0.062 Uiso 1 1 calc R U . . .
C25 C 1.0813(6) 0.8641(6) 0.8930(5) 0.0391(17) Uani 1 1 d . . . . .
C26 C 1.0175(6) 0.6740(6) 0.8341(5) 0.0358(16) Uani 1 1 d . . . . .
H26A H 1.0034 0.6434 0.7710 0.043 Uiso 1 1 calc R U . . .
H26B H 1.0927 0.6586 0.8610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9458(6) 0.6260(5) 0.9732(5) 0.0349(16) Uani 1 1 d . . . . .
C28 C 1.0242(7) 0.6686(6) 1.0452(5) 0.0399(17) Uani 1 1 d . . . . .
H28 H 1.0886 0.7062 1.0368 0.048 Uiso 1 1 calc R U . . .
C29 C 1.0045(7) 0.6540(7) 1.1283(5) 0.0468(19) Uani 1 1 d . . . . .
H29 H 1.0560 0.6832 1.1790 0.056 Uiso 1 1 calc R U . . .
C30 C 0.9104(8) 0.5970(7) 1.1411(5) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.8998 0.5878 1.2000 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8333(7) 0.5544(7) 1.0697(5) 0.0433(18) Uani 1 1 d . . . . .
H31 H 0.7694 0.5156 1.0779 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8527(6) 0.5702(6) 0.9862(5) 0.0370(16) Uani 1 1 d . . . . .
C33 C 0.6912(8) 0.4709(9) 0.8820(6) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.6733 0.4479 0.8179 0.096 Uiso 1 1 calc R U . . .
H33B H 0.6331 0.5133 0.8994 0.096 Uiso 1 1 calc R U . . .
H33C H 0.6978 0.4087 0.9156 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8475(7) 0.5662(6) 0.8371(5) 0.0379(16) Uani 1 1 d . . . . .
N1 N 0.9708(5) 0.8105(5) 0.5838(4) 0.0311(12) Uani 1 1 d . . . . .
N2 N 0.8778(4) 0.6616(4) 0.5472(4) 0.0296(12) Uani 1 1 d . . . . .
N3 N 0.6867(4) 0.6283(4) 0.5414(4) 0.0312(12) Uani 1 1 d . . . . .
N4 N 0.5671(4) 0.7354(5) 0.5802(4) 0.0327(13) Uani 1 1 d . . . . .
N5 N 0.9397(5) 0.9409(5) 0.8206(4) 0.0382(14) Uani 1 1 d . . . . .
N6 N 1.0090(5) 0.7887(5) 0.8376(4) 0.0334(13) Uani 1 1 d . . . . .
N7 N 0.9409(5) 0.6244(5) 0.8811(4) 0.0356(13) Uani 1 1 d . . . . .
N8 N 0.7935(5) 0.5339(5) 0.9010(4) 0.0393(14) Uani 1 1 d . . . . .
F1 F 0.8176(6) 0.9485(6) 0.4706(5) 0.094(2) Uani 1 1 d . . . . .
F2 F 0.6755(8) 1.0389(9) 0.4665(8) 0.158(4) Uani 1 1 d . . . . .
F3 F 0.6586(9) 0.8641(9) 0.4619(5) 0.162(5) Uani 1 1 d . . . . .
F4 F 0.7350(5) 0.9603(6) 0.5875(4) 0.0782(17) Uani 1 1 d . . . . .
F6 F 0.2184(8) 0.5575(8) 0.7326(8) 0.158(5) Uani 1 1 d . . . . .
F7 F 0.2310(10) 0.6232(9) 0.6122(7) 0.160(5) Uani 1 1 d . . . . .
F8 F 0.1576(8) 0.7219(9) 0.7051(6) 0.146(4) Uani 1 1 d . . . . .
F15 F 0.3416(11) 0.6841(8) 0.7185(9) 0.166(5) Uani 1 1 d . . . . .
Au1 Au 0.79732(2) 0.76972(2) 0.69959(2) 0.02950(11) Uani 1 1 d . . . . .
B1 B 0.7159(8) 0.9543(9) 0.4949(7) 0.051(2) Uani 1 1 d . . . . .
B2 B 0.2428(6) 0.6544(6) 0.7104(6) 0.039(2) Uani 1 1 d . . . . .
O O 0.8184(5) 0.5488(5) 0.7553(3) 0.0462(13) Uani 1 1 d . . . . .
Br Br 0.68444(7) 0.77803(8) 0.81509(6) 0.0530(2) Uani 1 1 d . . . . .
N100 N 0.9025(15) 0.8582(13) 0.2719(12) 0.157(7) Uani 1 1 d D . . . .
C100 C 0.7263(14) 0.7350(14) 0.2834(15) 0.153(9) Uani 1 1 d D . . . .
H10A H 0.7444 0.6608 0.2847 0.230 Uiso 1 1 calc R U . . .
H10B H 0.6710 0.7421 0.2305 0.230 Uiso 1 1 calc R U . . .
H10C H 0.6977 0.7582 0.3372 0.230 Uiso 1 1 calc R U . . .
C101 C 0.8276(15) 0.8026(12) 0.2799(11) 0.110(5) Uani 1 1 d D . . . .
N200 N 0.2776(10) 0.7760(10) 0.2028(11) 0.135(6) Uani 1 1 d D . . . .
C102 C 0.3480(10) 0.8191(9) 0.2506(10) 0.082(4) Uani 1 1 d D . . . .
C103 C 0.4360(10) 0.8730(10) 0.3173(9) 0.094(4) Uani 1 1 d D . . . .
H10D H 0.4786 0.9220 0.2888 0.141 Uiso 1 1 calc R U . . .
H10E H 0.4836 0.8206 0.3440 0.141 Uiso 1 1 calc R U . . .
H10F H 0.4048 0.9126 0.3639 0.141 Uiso 1 1 calc R U . . .
N300 N 0.4931 1.0187 0.8842 0.156 Uiso 1 1 d D U . . .
C104 C 0.4174 0.9821 0.8312 0.127 Uiso 1 1 d D U . . .
C105 C 0.3101 0.9601 0.7624 0.120 Uiso 1 1 d D U . . .
H10G H 0.2483 0.9808 0.7904 0.179 Uiso 1 1 calc R U . . .
H10H H 0.3008 0.8845 0.7415 0.179 Uiso 1 1 calc R U . . .
H10I H 0.3134 1.0012 0.7115 0.179 Uiso 1 1 calc R U . . .
N400 N 0.4454 1.3559 0.9055 0.150 Uiso 1 1 d D U . . .
C106 C 0.4804 1.3135 0.9666 0.150 Uiso 1 1 d D U . . .
C107 C 0.5261 1.2368 1.0351 0.150 Uiso 1 1 d D U . . .
H10J H 0.5113 1.1636 1.0077 0.225 Uiso 1 1 calc R U . . .
H10K H 0.4907 1.2464 1.0875 0.225 Uiso 1 1 calc R U . . .
H10L H 0.6051 1.2516 1.0535 0.225 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
C1 N1 1.316(9) . ?
C1 N2 1.328(8) . ?
C1 Au1 2.047(7) . ?
C2 N1 1.472(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.387(10) . ?
C3 C4 1.390(10) . ?
C3 N1 1.399(9) . ?
C4 C5 1.340(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(10) . ?
C7 H7 0.9500 . ?
C8 N2 1.379(9) . ?
C9 N3 1.447(9) . ?
C9 N2 1.483(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.390(10) . ?
C10 C15 1.384(10) . ?
C10 N3 1.395(9) . ?
C11 C12 1.376(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(10) . ?
C14 H14 0.9500 . ?
C15 N4 1.385(9) . ?
C16 N4 1.450(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.347(9) . ?
C17 N4 1.331(9) . ?
C17 Au1 2.065(7) . ?
C18 N5 1.328(9) . ?
C18 N6 1.345(9) . ?
C18 Au1 2.058(7) . ?
C19 N5 1.467(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.394(10) . ?
C20 C21 1.385(11) . ?
C20 C25 1.383(12) . ?
C21 C22 1.358(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(11) . ?
C24 H24 0.9500 . ?
C25 N6 1.399(9) . ?
C26 N7 1.446(9) . ?
C26 N6 1.463(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.385(11) . ?
C27 C28 1.388(10) . ?
C27 N7 1.397(9) . ?
C28 C29 1.363(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(11) . ?
C31 H31 0.9500 . ?
C32 N8 1.407(9) . ?
C33 N8 1.445(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O 1.236(9) . ?
C34 N8 1.362(10) . ?
C34 N7 1.384(10) . ?
F1 B1 1.385(12) . ?
F2 B1 1.286(13) . ?
F3 B1 1.332(13) . ?
F4 B1 1.388(12) . ?
F6 B2 1.343(12) . ?
F7 B2 1.497(13) . ?
F8 B2 1.390(11) . ?
F15 B2 1.252(14) . ?
Au1 Br 2.4405(9) . ?
N100 C101 1.174(17) . ?
C100 C101 1.506(18) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
N200 C102 1.125(14) . ?
C102 C103 1.457(15) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
N300 C104 1.17810(7) . ?
C104 C105 1.54682(9) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
N400 C106 1.14976(6) . ?
C106 C107 1.54792(7) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?

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 N2 108.7(6) . . ?
N1 C1 Au1 131.2(5) . . ?
N2 C1 Au1 120.1(5) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 121.6(7) . . ?
C8 C3 N1 106.3(6) . . ?
C4 C3 N1 132.1(7) . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 122.2(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 115.0(7) . . ?
C6 C7 H7 122.5 . . ?
C8 C7 H7 122.5 . . ?
C3 C8 N2 105.6(6) . . ?
C3 C8 C7 121.9(7) . . ?
N2 C8 C7 132.5(7) . . ?
N3 C9 N2 108.9(5) . . ?
N3 C9 H9A 109.9 . . ?
N2 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
N2 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C15 122.0(7) . . ?
C11 C10 N3 132.6(7) . . ?
C15 C10 N3 105.4(6) . . ?
C10 C11 C12 116.1(8) . . ?
C10 C11 H11 122.0 . . ?
C12 C11 H11 122.0 . . ?
C13 C12 C11 122.4(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 115.9(8) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
N4 C15 C10 108.0(6) . . ?
N4 C15 C14 130.5(7) . . ?
C10 C15 C14 121.5(7) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N4 109.2(6) . . ?
N3 C17 Au1 119.3(5) . . ?
N4 C17 Au1 131.2(5) . . ?
N5 C18 N6 108.6(6) . . ?
N5 C18 Au1 124.4(5) . . ?
N6 C18 Au1 126.9(5) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 131.3(8) . . ?
N5 C20 C25 106.5(6) . . ?
C21 C20 C25 122.2(8) . . ?
C22 C21 C20 117.0(9) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 122.4(9) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 115.9(10) . . ?
C25 C24 H24 122.0 . . ?
C23 C24 H24 122.0 . . ?
C24 C25 N6 132.5(8) . . ?
C24 C25 C20 121.2(8) . . ?
N6 C25 C20 106.3(7) . . ?
N7 C26 N6 111.9(6) . . ?
N7 C26 H26A 109.2 . . ?
N6 C26 H26A 109.2 . . ?
N7 C26 H26B 109.2 . . ?
N6 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C32 C27 C28 120.9(7) . . ?
C32 C27 N7 107.2(6) . . ?
C28 C27 N7 131.8(7) . . ?
C27 C28 C29 117.0(8) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
C28 C29 C30 121.8(8) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 116.9(8) . . ?
C32 C31 H31 121.5 . . ?
C30 C31 H31 121.5 . . ?
C31 C32 C27 122.2(7) . . ?
C31 C32 N8 130.9(7) . . ?
C27 C32 N8 106.8(6) . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O C34 N8 127.0(7) . . ?
O C34 N7 126.2(7) . . ?
N8 C34 N7 106.8(6) . . ?
C1 N1 C3 109.1(6) . . ?
C1 N1 C2 127.9(6) . . ?
C3 N1 C2 123.0(6) . . ?
C1 N2 C8 110.2(6) . . ?
C1 N2 C9 123.1(6) . . ?
C8 N2 C9 126.4(6) . . ?
C17 N3 C10 109.0(6) . . ?
C17 N3 C9 123.3(6) . . ?
C10 N3 C9 127.6(6) . . ?
C17 N4 C15 108.4(6) . . ?
C17 N4 C16 128.2(6) . . ?
C15 N4 C16 123.1(6) . . ?
C18 N5 C20 109.6(6) . . ?
C18 N5 C19 126.5(6) . . ?
C20 N5 C19 123.9(6) . . ?
C18 N6 C25 109.0(6) . . ?
C18 N6 C26 125.4(6) . . ?
C25 N6 C26 125.4(6) . . ?
C34 N7 C27 109.3(6) . . ?
C34 N7 C26 122.4(6) . . ?
C27 N7 C26 128.2(6) . . ?
C34 N8 C32 109.8(6) . . ?
C34 N8 C33 123.9(7) . . ?
C32 N8 C33 126.3(7) . . ?
C1 Au1 C18 93.7(3) . . ?
C1 Au1 C17 85.6(3) . . ?
C18 Au1 C17 177.7(3) . . ?
C1 Au1 Br 175.34(19) . . ?
C18 Au1 Br 87.89(18) . . ?
C17 Au1 Br 92.9(2) . . ?
F2 B1 F3 115.6(11) . . ?
F2 B1 F1 107.0(9) . . ?
F3 B1 F1 107.2(10) . . ?
F2 B1 F4 111.6(11) . . ?
F3 B1 F4 109.2(8) . . ?
F1 B1 F4 105.8(8) . . ?
F15 B2 F6 118.0(10) . . ?
F15 B2 F8 124.6(10) . . ?
F6 B2 F8 114.8(8) . . ?
F15 B2 F7 93.4(9) . . ?
F6 B2 F7 96.2(9) . . ?
F8 B2 F7 96.7(9) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N100 C101 C100 175(2) . . ?
N200 C102 C103 176.3(17) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N300 C104 C105 167.008(2) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
N400 C106 C107 168.499(1) . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?

_refine_diff_density_max         2.678
_refine_diff_density_min         -2.332
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_[AuL42](PF6)3
_database_code_depnum_ccdc_archive 'CCDC 1964960'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C22 H31 Au F18 N9 O2 P3'
_chemical_formula_weight         1085.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.016(3)
_cell_length_b                   17.330(3)
_cell_length_c                   10.6014(17)
_cell_angle_alpha                90
_cell_angle_beta                 116.972(2)
_cell_angle_gamma                90
_cell_volume                     3604.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2740
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19472
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3968
_reflns_number_gt                3262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+9.2622P] 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         3968
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.009

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 0.6800(2) 0.1912(3) 0.8325(5) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.6903(3) 0.0568(3) 0.9267(5) 0.0413(12) Uani 1 1 d . . . . .
H2A H 0.6691 0.0081 0.8890 0.062 Uiso 1 1 calc R U . . .
H2B H 0.7385 0.0528 0.9582 0.062 Uiso 1 1 calc R U . . .
H2C H 0.6819 0.0708 1.0050 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6140(3) 0.1029(3) 0.6804(5) 0.0428(12) Uani 1 1 d . . . . .
H3 H 0.5930 0.0559 0.6438 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6022(3) 0.1707(3) 0.6070(5) 0.0417(12) Uani 1 1 d . . . . .
H4 H 0.5728 0.1791 0.5119 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6541(3) 0.3070(3) 0.6800(5) 0.0399(12) Uani 1 1 d . . . . .
H5 H 0.6435 0.3386 0.7441 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7583(3) 0.3410(3) 0.6417(5) 0.0428(13) Uani 1 1 d . . . . .
H6 H 0.7364 0.3575 0.5481 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8256(3) 0.3370(3) 0.7251(6) 0.0460(13) Uani 1 1 d . . . . .
H7 H 0.8594 0.3503 0.6994 0.055 Uiso 1 1 calc R U . . .
C8 C 0.9034(3) 0.2959(3) 0.9746(6) 0.0462(13) Uani 1 1 d . . . . .
H8A H 0.8994 0.2604 1.0399 0.069 Uiso 1 1 calc R U . . .
H8B H 0.9220 0.3438 1.0219 0.069 Uiso 1 1 calc R U . . .
H8C H 0.9331 0.2745 0.9396 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7758(2) 0.2962(2) 0.8535(5) 0.0314(10) Uani 1 1 d . . . . .
C10 C 0.6081(3) 0.3331(3) 0.5306(6) 0.0549(16) Uani 1 1 d . . . . .
H10A H 0.5608 0.3284 0.5117 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6170 0.3868 0.5193 0.066 Uiso 1 1 calc R U . . .
C100 C 0.5000 0.5346(9) 0.2500 0.104(4) Uani 1 2 d S T P . .
H10C H 0.5052 0.5161 0.3397 0.155 Uiso 0.5 1 calc R U P A -1
H10D H 0.5371 0.5161 0.2342 0.155 Uiso 0.5 1 calc R U P A -1
H10E H 0.4577 0.5161 0.1761 0.155 Uiso 0.5 1 calc R U P A -1
C101 C 0.5000 0.6166(8) 0.2500 0.090(4) Uani 1 2 d S T P . .
N1 N 0.6619(2) 0.1160(2) 0.8166(4) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.6441(2) 0.2244(3) 0.7062(4) 0.0353(9) Uani 1 1 d . . . . .
N3 N 0.7280(2) 0.3156(2) 0.7232(4) 0.0333(9) Uani 1 1 d . . . . .
N4 N 0.83620(19) 0.3096(2) 0.8564(4) 0.0346(9) Uani 1 1 d . . . . .
N101 N 0.5000 0.6798(7) 0.2500 0.179(8) Uani 1 2 d S T P . .
O O 0.6202(3) 0.2868(3) 0.4339(5) 0.0761(14) Uani 1 1 d . . . . .
H H 0.6061 0.3092 0.3577 0.114 Uiso 1 1 calc R U . . .
F1 F 0.7182(2) 0.3644(3) 0.2931(5) 0.0890(14) Uani 1 1 d . . . . .
F2 F 0.6608(2) 0.4547(2) 0.3466(4) 0.0782(11) Uani 1 1 d . . . . .
F3 F 0.7174(3) 0.4879(3) 0.2222(5) 0.1015(15) Uani 1 1 d . . . . .
F4 F 0.6038(3) 0.4843(3) 0.1124(5) 0.1107(17) Uani 1 1 d . . . . .
F5 F 0.6631(2) 0.3928(2) 0.0656(4) 0.0784(11) Uani 1 1 d . . . . .
F6 F 0.6036(2) 0.3649(3) 0.1852(4) 0.0904(14) Uani 1 1 d . . . . .
F7 F 0.52594(15) 0.05947(17) 0.1316(3) 0.0462(7) Uani 1 1 d . . . . .
F8 F 0.5000 0.1512(2) 0.2500 0.0460(10) Uani 1 2 d S T P . .
F9 F 0.57680(15) 0.05935(19) 0.3702(3) 0.0550(8) Uani 1 1 d . . . . .
F10 F 0.5000 -0.0334(3) 0.2500 0.0607(14) Uani 1 2 d S T P . .
P1 P 0.66173(9) 0.42574(9) 0.20508(16) 0.0531(4) Uani 1 1 d . . . . .
P2 P 0.5000 0.05841(9) 0.2500 0.0297(3) Uani 1 2 d S T P . .
Au Au 0.7500 0.2500 1.0000 0.02737(10) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.338(6) . ?
C1 N1 1.350(5) . ?
C1 Au 2.021(4) . ?
C2 N1 1.464(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.367(7) . ?
C3 N1 1.367(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.394(6) . ?
C4 H4 0.9300 . ?
C5 N3 1.483(6) . ?
C5 N2 1.493(6) . ?
C5 C10 1.511(7) . ?
C5 H5 0.9800 . ?
C6 C7 1.341(8) . ?
C6 N3 1.381(6) . ?
C6 H6 0.9300 . ?
C7 N4 1.386(6) . ?
C7 H7 0.9300 . ?
C8 N4 1.461(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.337(6) . ?
C9 N3 1.345(6) . ?
C9 Au 2.044(4) . ?
C10 O 1.419(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C100 C101 1.422(19) . ?
C100 H10C 0.9602 . ?
C100 H10D 0.9602 . ?
C100 H10E 0.9602 . ?
C101 N101 1.094(15) . ?
O H 0.8200 . ?
F1 P1 1.579(4) . ?
F2 P1 1.591(4) . ?
F3 P1 1.579(5) . ?
F4 P1 1.576(5) . ?
F5 P1 1.598(4) . ?
F6 P1 1.597(4) . ?
F7 P2 1.598(3) . ?
F8 P2 1.607(4) . ?
F9 P2 1.590(3) . ?
F10 P2 1.590(5) . ?
P2 F9 1.590(3) 2_655 ?
P2 F7 1.598(3) 2_655 ?
Au C1 2.021(4) 7_657 ?
Au C9 2.044(5) 7_657 ?

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
N2 C1 N1 106.5(4) . . ?
N2 C1 Au 122.1(3) . . ?
N1 C1 Au 131.3(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.3(4) . . ?
C4 C3 H3 125.8 . . ?
N1 C3 H3 125.8 . . ?
C3 C4 N2 104.8(4) . . ?
C3 C4 H4 127.6 . . ?
N2 C4 H4 127.6 . . ?
N3 C5 N2 105.8(4) . . ?
N3 C5 C10 114.5(4) . . ?
N2 C5 C10 113.3(4) . . ?
N3 C5 H5 107.6 . . ?
N2 C5 H5 107.6 . . ?
C10 C5 H5 107.6 . . ?
C7 C6 N3 105.9(4) . . ?
C7 C6 H6 127.0 . . ?
N3 C6 H6 127.0 . . ?
C6 C7 N4 108.2(5) . . ?
C6 C7 H7 125.9 . . ?
N4 C7 H7 125.9 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N3 106.7(4) . . ?
N4 C9 Au 131.8(3) . . ?
N3 C9 Au 121.3(3) . . ?
O C10 C5 109.4(5) . . ?
O C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
O C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10C C100 H10D 109.4 . . ?
C101 C100 H10E 109.5 . . ?
H10C C100 H10E 109.4 . . ?
H10D C100 H10E 109.4 . . ?
N101 C101 C100 180.0 . . ?
C1 N1 C3 109.6(4) . . ?
C1 N1 C2 125.6(4) . . ?
C3 N1 C2 124.9(4) . . ?
C1 N2 C4 110.8(4) . . ?
C1 N2 C5 121.9(4) . . ?
C4 N2 C5 127.1(4) . . ?
C9 N3 C6 110.3(4) . . ?
C9 N3 C5 122.0(4) . . ?
C6 N3 C5 127.7(4) . . ?
C9 N4 C7 108.9(4) . . ?
C9 N4 C8 127.0(4) . . ?
C7 N4 C8 124.1(4) . . ?
C10 O H 109.5 . . ?
F4 P1 F1 177.6(3) . . ?
F4 P1 F3 89.9(3) . . ?
F1 P1 F3 91.7(3) . . ?
F4 P1 F2 91.8(3) . . ?
F1 P1 F2 89.9(2) . . ?
F3 P1 F2 91.0(2) . . ?
F4 P1 F6 88.2(3) . . ?
F1 P1 F6 90.2(3) . . ?
F3 P1 F6 178.1(3) . . ?
F2 P1 F6 88.9(2) . . ?
F4 P1 F5 90.2(3) . . ?
F1 P1 F5 88.0(2) . . ?
F3 P1 F5 90.6(2) . . ?
F2 P1 F5 177.4(2) . . ?
F6 P1 F5 89.6(2) . . ?
F9 P2 F9 178.8(3) 2_655 . ?
F9 P2 F10 90.59(13) 2_655 . ?
F9 P2 F10 90.59(13) . . ?
F9 P2 F7 89.97(16) 2_655 . ?
F9 P2 F7 90.02(16) . . ?
F10 P2 F7 90.66(12) . . ?
F9 P2 F7 90.02(16) 2_655 2_655 ?
F9 P2 F7 89.97(16) . 2_655 ?
F10 P2 F7 90.66(12) . 2_655 ?
F7 P2 F7 178.7(2) . 2_655 ?
F9 P2 F8 89.41(13) 2_655 . ?
F9 P2 F8 89.41(13) . . ?
F10 P2 F8 180.0 . . ?
F7 P2 F8 89.34(12) . . ?
F7 P2 F8 89.34(12) 2_655 . ?
C1 Au C1 180.0 7_657 . ?
C1 Au C9 96.10(17) 7_657 . ?
C1 Au C9 83.90(17) . . ?
C1 Au C9 83.90(17) 7_657 7_657 ?
C1 Au C9 96.10(17) . 7_657 ?
C9 Au C9 180.0 . 7_657 ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_[AuL32](Br)2(Br3)
_database_code_depnum_ccdc_archive 'CCDC 1964957'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C32 H51 Au Br5 N9'
_chemical_formula_weight         1158.33

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.004(2)
_cell_length_b                   10.2313(8)
_cell_length_c                   15.9405(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.050(2)
_cell_angle_gamma                90
_cell_volume                     4075.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    8.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32734
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         30.766
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6334
_reflns_number_gt                5158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+11.7025P] 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         6334
_refine_ls_number_parameters     253
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_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
C1 C 0.21563(11) 1.1147(2) 0.07535(16) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.16786(13) 0.9582(3) 0.13557(19) 0.0328(7) Uani 1 1 d . . . . .
H2 H 0.1434 0.8883 0.1424 0.039 Uiso 1 1 calc R U . . .
C3 C 0.19600(13) 1.0199(3) 0.19723(18) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.1959 1.0009 0.2555 0.036 Uiso 1 1 calc R U . . .
C4 C 0.26144(11) 1.2076(3) 0.20196(17) 0.0236(5) Uani 1 1 d . . . . .
H4A H 0.2458 1.2965 0.2007 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2672 1.1812 0.2613 0.028 Uiso 1 1 calc R U . . .
C5 C 0.36206(12) 1.1900(3) 0.19807(19) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.3700 1.1769 0.2562 0.039 Uiso 1 1 calc R U . . .
C6 C 0.39706(13) 1.1950(4) 0.1364(2) 0.0362(7) Uani 1 1 d . . . . .
H6 H 0.4348 1.1876 0.1431 0.043 Uiso 1 1 calc R U . . .
C7 C 0.31641(11) 1.2226(2) 0.07622(17) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.16154(11) 0.9654(3) -0.02168(18) 0.0251(5) Uani 1 1 d . . . . .
H8A H 0.1776 1.0169 -0.0669 0.030 Uiso 1 1 calc R U . . .
H8B H 0.1222 0.9763 -0.0267 0.030 Uiso 1 1 calc R U . . .
C9 C 0.17549(13) 0.8226(3) -0.03225(19) 0.0301(6) Uani 1 1 d . . . . .
H9A H 0.2149 0.8129 -0.0294 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1609 0.7723 0.0148 0.036 Uiso 1 1 calc R U . . .
C10 C 0.15398(17) 0.7664(3) -0.1140(2) 0.0406(8) Uani 1 1 d . . . . .
H10A H 0.1652 0.8223 -0.1609 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1144 0.7661 -0.1142 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1738(2) 0.6286(4) -0.1272(3) 0.0624(12) Uani 1 1 d . . . . .
H11A H 0.2130 0.6290 -0.1292 0.094 Uiso 1 1 calc R U . . .
H11B H 0.1585 0.5943 -0.1802 0.094 Uiso 1 1 calc R U . . .
H11C H 0.1629 0.5730 -0.0808 0.094 Uiso 1 1 calc R U . . .
C12 C 0.39262(12) 1.2189(3) -0.0218(2) 0.0304(6) Uani 1 1 d . . . . .
H12A H 0.4143 1.2995 -0.0251 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3637 1.2242 -0.0658 0.036 Uiso 1 1 calc R U . . .
C13 C 0.42753(14) 1.1026(3) -0.0394(2) 0.0391(7) Uani 1 1 d D . . . .
H13A H 0.4081 1.0203 -0.0288 0.047 Uiso 1 1 calc R U . A 1
H13B H 0.4604 1.1045 -0.0029 0.047 Uiso 1 1 calc R U . A 1
C14A C 0.4419(4) 1.1121(10) -0.1330(5) 0.044(2) Uani 0.5 1 d D . P B 1
H14A H 0.4085 1.1173 -0.1683 0.053 Uiso 0.5 1 calc R U P B 1
H14B H 0.4626 1.1931 -0.1419 0.053 Uiso 0.5 1 calc R U P B 1
C15A C 0.4747(5) 0.9944(11) -0.1602(7) 0.089(4) Uani 0.5 1 d D . P B 1
H15A H 0.5115 1.0026 -0.1374 0.133 Uiso 0.5 1 calc R U P B 1
H15B H 0.4749 0.9910 -0.2216 0.133 Uiso 0.5 1 calc R U P B 1
H15C H 0.4587 0.9140 -0.1389 0.133 Uiso 0.5 1 calc R U P B 1
C14B C 0.4636(3) 1.1225(14) -0.1146(5) 0.058(3) Uani 0.5 1 d D . P B 2
H14C H 0.4870 1.1994 -0.1049 0.070 Uiso 0.5 1 calc R U P B 2
H14D H 0.4864 1.0447 -0.1221 0.070 Uiso 0.5 1 calc R U P B 2
C15B C 0.4275(4) 1.1438(12) -0.1921(6) 0.070(3) Uani 0.5 1 d D . P B 2
H15D H 0.4046 1.0671 -0.2012 0.105 Uiso 0.5 1 calc R U P B 2
H15E H 0.4496 1.1567 -0.2411 0.105 Uiso 0.5 1 calc R U P B 2
H15F H 0.4052 1.2212 -0.1842 0.105 Uiso 0.5 1 calc R U P B 2
N1 N 0.18113(9) 1.0153(2) 0.06037(14) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.22488(9) 1.1160(2) 0.15915(14) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.31216(10) 1.2078(2) 0.15999(14) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.36849(10) 1.2127(3) 0.06133(16) 0.0267(5) Uani 1 1 d . . . . .
Br1 Br 0.20783(2) 0.50334(3) 0.11999(2) 0.02960(7) Uani 1 1 d . . . . .
Br2 Br 0.54650(4) 0.26257(12) 0.10121(11) 0.0805(4) Uani 0.5 1 d . . P C 1
Br3 Br 0.50975(3) 0.46374(11) 0.02499(6) 0.0657(3) Uani 0.5 1 d . . P C 1
Br4 Br 0.47185(4) 0.66420(15) -0.05149(8) 0.0803(3) Uani 0.5 1 d . . P C 1
Au Au 0.2500 1.2500 0.0000 0.01798(4) Uani 1 2 d S . P . .
C100 C 0.4712(3) 1.4842(7) -0.2638(4) 0.105(2) Uani 1 1 d . . . . .
N100 N 0.4201(5) 1.5127(10) -0.2892(7) 0.089(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.348(3) . ?
C1 N1 1.349(3) . ?
C1 Au 2.042(3) . ?
C2 C3 1.345(4) . ?
C2 N1 1.384(4) . ?
C3 N2 1.374(3) . ?
C4 N3 1.455(4) . ?
C4 N2 1.461(3) . ?
C5 C6 1.340(5) . ?
C5 N3 1.380(4) . ?
C6 N4 1.383(4) . ?
C7 N4 1.336(4) . ?
C7 N3 1.352(3) . ?
C7 Au 2.042(3) . ?
C8 N1 1.472(4) . ?
C8 C9 1.513(4) . ?
C9 C10 1.506(4) . ?
C10 C11 1.512(5) . ?
C12 N4 1.477(4) . ?
C12 C13 1.508(4) . ?
C13 C14B 1.538(8) . ?
C13 C14A 1.551(7) . ?
C14A C15A 1.529(8) . ?
C14B C15B 1.519(8) . ?
Br2 Br4 1.1721(18) 5_665 ?
Br2 Br3 2.545(2) . ?
Br3 Br3 1.181(2) 5_665 ?
Br3 Br4 1.4456(19) 5_665 ?
Br3 Br4 2.551(2) . ?
Br4 Br2 1.1721(18) 5_665 ?
Br4 Br3 1.4456(19) 5_665 ?
Au C7 2.042(3) 7_575 ?
Au C1 2.042(3) 7_575 ?
C100 C100 1.493(17) 2_654 ?
C100 N100 1.356(12) . ?

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
N2 C1 N1 105.6(2) . . ?
N2 C1 Au 121.04(19) . . ?
N1 C1 Au 133.3(2) . . ?
C3 C2 N1 107.4(3) . . ?
C2 C3 N2 106.4(3) . . ?
N3 C4 N2 109.1(2) . . ?
C6 C5 N3 106.0(3) . . ?
C5 C6 N4 108.0(3) . . ?
N4 C7 N3 106.2(2) . . ?
N4 C7 Au 133.0(2) . . ?
N3 C7 Au 120.8(2) . . ?
N1 C8 C9 111.3(2) . . ?
C10 C9 C8 112.9(3) . . ?
C9 C10 C11 111.6(3) . . ?
N4 C12 C13 113.0(3) . . ?
C12 C13 C14B 113.5(5) . . ?
C12 C13 C14A 106.5(4) . . ?
C15A C14A C13 111.6(7) . . ?
C15B C14B C13 107.9(6) . . ?
C1 N1 C2 109.6(2) . . ?
C1 N1 C8 127.5(2) . . ?
C2 N1 C8 122.7(2) . . ?
C1 N2 C3 110.9(2) . . ?
C1 N2 C4 123.5(2) . . ?
C3 N2 C4 125.6(2) . . ?
C7 N3 C5 110.3(2) . . ?
C7 N3 C4 123.7(2) . . ?
C5 N3 C4 125.9(2) . . ?
C7 N4 C6 109.4(2) . . ?
C7 N4 C12 126.0(2) . . ?
C6 N4 C12 124.5(3) . . ?
Br4 Br2 Br3 15.07(7) 5_665 . ?
Br3 Br3 Br4 152.29(13) 5_665 5_665 ?
Br3 Br3 Br2 164.43(11) 5_665 . ?
Br4 Br3 Br2 12.17(6) 5_665 . ?
Br3 Br3 Br4 15.28(8) 5_665 . ?
Br4 Br3 Br4 167.56(6) 5_665 . ?
Br2 Br3 Br4 179.34(5) . . ?
Br2 Br4 Br3 152.76(13) 5_665 5_665 ?
Br2 Br4 Br3 165.17(11) 5_665 . ?
Br3 Br4 Br3 12.44(6) 5_665 . ?
C7 Au C7 180.0 . 7_575 ?
C7 Au C1 84.68(11) . . ?
C7 Au C1 95.32(11) 7_575 . ?
C7 Au C1 95.32(11) . 7_575 ?
C7 Au C1 84.68(11) 7_575 7_575 ?
C1 Au C1 180.0 . 7_575 ?
C100 C100 N100 167.6(5) 2_654 . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_[AuL32](PF6)3
_database_code_depnum_ccdc_archive 'CCDC 1964958'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C32 H51 Au F18 N9 P3'
_chemical_formula_weight         1193.69

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   11.0145(2)
_cell_length_b                   11.6955(2)
_cell_length_c                   19.4594(4)
_cell_angle_alpha                91.277(2)
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                117.298(3)
_cell_volume                     2224.75(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32907
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11789
_reflns_number_gt                8824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+5.9929P] 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         11789
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_restrained_S_all      0.866
_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
C1 C 0.8270(3) 0.8335(3) 0.01667(17) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.6473(4) 0.9041(3) 0.0385(2) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.5861 0.8933 -0.0007 0.028 Uiso 1 1 calc R U . . .
H2B H 0.7228 0.9904 0.0385 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5705(4) 0.8880(4) 0.1049(2) 0.0282(8) Uani 1 1 d . . . . .
H3A H 0.5328 0.9484 0.1061 0.034 Uiso 1 1 calc R U . . .
H3B H 0.4948 0.8018 0.1046 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6602(5) 0.9099(5) 0.1687(2) 0.0403(10) Uani 1 1 d . . . . .
H4A H 0.7411 0.9923 0.1665 0.048 Uiso 1 1 calc R U . . .
H4B H 0.6896 0.8435 0.1700 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5889(6) 0.9087(5) 0.2343(3) 0.0579(15) Uani 1 1 d . . . . .
H5A H 0.5615 0.9756 0.2339 0.087 Uiso 1 1 calc R U . . .
H5B H 0.6505 0.9229 0.2733 0.087 Uiso 1 1 calc R U . . .
H5C H 0.5097 0.8268 0.2373 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6217(4) 0.6787(3) 0.04033(19) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.5298 0.6377 0.0505 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7028(4) 0.6216(3) 0.03109(18) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.6784 0.5345 0.0342 0.027 Uiso 1 1 calc R U . . .
C8 C 0.9510(3) 0.7037(3) 0.00264(18) 0.0209(7) Uani 1 1 d . . . . .
H8A H 0.9760 0.7236 -0.0446 0.025 Uiso 1 1 calc R U . . .
H8B H 0.9331 0.6156 0.0097 0.025 Uiso 1 1 calc R U . . .
C9 C 1.1378(4) 0.7592(4) 0.09532(19) 0.0266(8) Uani 1 1 d . . . . .
H9 H 1.1329 0.6782 0.1001 0.032 Uiso 1 1 calc R U . . .
C10 C 1.2208(4) 0.8683(4) 0.13142(19) 0.0254(8) Uani 1 1 d . . . . .
H10 H 1.2847 0.8769 0.1662 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9939(5) 1.1113(6) 0.2616(3) 0.0586(15) Uani 1 1 d . . . . .
H11A H 0.9880 1.0460 0.2923 0.088 Uiso 1 1 calc R U . . .
H11B H 0.9049 1.1058 0.2538 0.088 Uiso 1 1 calc R U . . .
H11C H 1.0552 1.1946 0.2816 0.088 Uiso 1 1 calc R U . . .
C12 C 1.0471(4) 1.0914(4) 0.1938(2) 0.0321(9) Uani 1 1 d . . . . .
H12A H 1.0484 1.1543 0.1618 0.038 Uiso 1 1 calc R U . . .
H12B H 0.9867 1.0063 0.1741 0.038 Uiso 1 1 calc R U . . .
C13 C 1.1909(4) 1.1053(4) 0.2044(2) 0.0287(8) Uani 1 1 d . . . . .
H13A H 1.2480 1.1875 0.2280 0.034 Uiso 1 1 calc R U . . .
H13B H 1.1869 1.0383 0.2342 0.034 Uiso 1 1 calc R U . . .
C14 C 1.2586(4) 1.0973(4) 0.1388(2) 0.0264(8) Uani 1 1 d . . . . .
H14A H 1.2521 1.1558 0.1061 0.032 Uiso 1 1 calc R U . . .
H14B H 1.3548 1.1241 0.1492 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0962(3) 0.9178(3) 0.05734(17) 0.0185(6) Uani 1 1 d . . . . .
N1 N 0.7005(3) 0.8093(3) 0.03193(15) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.8291(3) 0.7188(3) 0.01618(15) 0.0189(6) Uani 1 1 d . . . . .
N3 N 1.0615(3) 0.7916(3) 0.04975(15) 0.0200(6) Uani 1 1 d . . . . .
N4 N 1.1940(3) 0.9653(3) 0.10755(15) 0.0217(6) Uani 1 1 d . . . . .
Au1 Au 1.0000 1.0000 0.0000 0.01446(5) Uani 1 2 d S . P . .
C16 C 0.8005(3) 0.4367(3) 0.52338(17) 0.0200(7) Uani 1 1 d . . . . .
C17 C 0.7922(4) 0.6224(4) 0.5894(2) 0.0319(9) Uani 1 1 d . . . . .
H17A H 0.8895 0.6545 0.5993 0.038 Uiso 1 1 calc R U . . .
H17B H 0.7494 0.6197 0.6326 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7705(5) 0.7140(5) 0.5428(3) 0.0434(11) Uani 1 1 d . . . . .
H18A H 0.7835 0.7896 0.5700 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6766 0.6724 0.5245 0.052 Uiso 1 1 calc R U . . .
C19 C 0.8641(6) 0.7562(5) 0.4839(3) 0.0576(14) Uani 1 1 d . . . . .
H19A H 0.8497 0.6811 0.4559 0.069 Uiso 1 1 calc R U . . .
H19B H 0.9581 0.7966 0.5019 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8410(8) 0.8513(6) 0.4386(3) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.7537 0.8073 0.4142 0.122 Uiso 1 1 calc R U . . .
H20B H 0.9119 0.8858 0.4062 0.122 Uiso 1 1 calc R U . . .
H20C H 0.8429 0.9203 0.4670 0.122 Uiso 1 1 calc R U . . .
C21 C 0.5979(4) 0.4044(4) 0.5589(2) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.5306 0.4182 0.5798 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5789(4) 0.2974(4) 0.5243(2) 0.0310(9) Uani 1 1 d . . . . .
H22 H 0.4968 0.2226 0.5167 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7333(4) 0.2293(3) 0.46138(19) 0.0245(7) Uani 1 1 d . . . . .
H23A H 0.6487 0.1544 0.4467 0.029 Uiso 1 1 calc R U . . .
H23B H 0.7888 0.2008 0.4886 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7734(4) 0.2547(4) 0.33301(19) 0.0281(8) Uani 1 1 d . . . . .
H24 H 0.7012 0.1778 0.3161 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8662(4) 0.3475(4) 0.29602(19) 0.0262(8) Uani 1 1 d . . . . .
H25 H 0.8704 0.3469 0.2484 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8692(6) 0.7286(6) 0.2356(3) 0.0687(18) Uani 1 1 d . . . . .
H26A H 0.9439 0.8006 0.2165 0.103 Uiso 1 1 calc R U . . .
H26B H 0.8065 0.7560 0.2541 0.103 Uiso 1 1 calc R U . . .
H26C H 0.8227 0.6628 0.2002 0.103 Uiso 1 1 calc R U . . .
C27 C 0.9239(5) 0.6752(5) 0.2927(3) 0.0433(11) Uani 1 1 d . . . . .
H27A H 0.9684 0.7412 0.3289 0.052 Uiso 1 1 calc R U . . .
H27B H 0.8479 0.6032 0.3123 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0241(4) 0.6311(4) 0.2674(2) 0.0290(8) Uani 1 1 d . . . . .
H28A H 1.1040 0.7050 0.2521 0.035 Uiso 1 1 calc R U . . .
H28B H 0.9824 0.5719 0.2281 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0694(4) 0.5656(4) 0.32108(19) 0.0254(8) Uani 1 1 d . . . . .
H29A H 1.1398 0.5471 0.3028 0.030 Uiso 1 1 calc R U . . .
H29B H 1.1086 0.6234 0.3612 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9183(3) 0.4116(3) 0.40625(17) 0.0190(6) Uani 1 1 d . . . . .
N5 N 0.7354(3) 0.4915(3) 0.55845(16) 0.0260(7) Uani 1 1 d . . . . .
N6 N 0.7043(3) 0.3194(3) 0.50201(16) 0.0228(6) Uani 1 1 d . . . . .
N7 N 0.8067(3) 0.2963(3) 0.40151(15) 0.0204(6) Uani 1 1 d . . . . .
N8 N 0.9546(3) 0.4445(3) 0.34188(15) 0.0213(6) Uani 1 1 d . . . . .
Au2 Au 1.0000 0.5000 0.5000 0.01597(5) Uani 1 2 d S . P . .
F1 F 0.4335(4) 0.1353(3) 0.3669(2) 0.0810(11) Uani 1 1 d . . . . .
F2 F 0.3510(4) 0.0196(3) 0.45864(14) 0.0668(10) Uani 1 1 d . . . . .
F3 F 0.2105(4) 0.0089(4) 0.36921(18) 0.0735(10) Uani 1 1 d . . . . .
F4 F 0.3298(3) -0.0457(3) 0.29799(14) 0.0607(8) Uani 1 1 d . . . . .
F5 F 0.4755(4) -0.0285(4) 0.3863(2) 0.0918(13) Uani 1 1 d . . . . .
F6 F 0.2499(4) -0.1592(3) 0.39076(18) 0.0908(14) Uani 1 1 d . . . . .
P1 P 0.33988(12) -0.01306(11) 0.37784(6) 0.0348(2) Uani 1 1 d . . . . .
F7 F 0.2807(3) 0.6301(2) 0.19785(14) 0.0428(6) Uani 1 1 d . . . . .
F8 F 0.4414(3) 0.5694(3) 0.17137(16) 0.0535(7) Uani 1 1 d . . . . .
F9 F 0.2772(4) 0.3734(3) 0.13678(16) 0.0617(9) Uani 1 1 d . . . . .
F10 F 0.2825(3) 0.5512(3) 0.09166(13) 0.0529(7) Uani 1 1 d . . . . .
F11 F 0.2782(3) 0.4524(3) 0.24371(14) 0.0543(8) Uani 1 1 d . . . . .
F12 F 0.1174(3) 0.4337(3) 0.16437(19) 0.0673(9) Uani 1 1 d . . . . .
P2 P 0.27904(11) 0.50138(10) 0.16784(5) 0.0278(2) Uani 1 1 d . . . . .
F13 F 0.6124(3) 0.3292(2) 0.06196(16) 0.0477(7) Uani 1 1 d . . . . .
F14 F 0.7782(3) 0.4072(3) 0.14592(13) 0.0482(7) Uani 1 1 d . . . . .
F15 F 0.8336(3) 0.2475(3) 0.11930(16) 0.0511(7) Uani 1 1 d . . . . .
F16 F 0.6703(3) 0.1728(2) 0.03523(14) 0.0457(7) Uani 1 1 d . . . . .
F17 F 0.6180(3) 0.1985(2) 0.14393(15) 0.0465(7) Uani 1 1 d . . . . .
F18 F 0.8308(3) 0.3812(2) 0.03804(13) 0.0428(6) Uani 1 1 d . . . . .
P3 P 0.72379(10) 0.28929(9) 0.09089(5) 0.02473(19) Uani 1 1 d . . . . .
C100 C 0.5813(5) 0.4279(5) 0.3318(3) 0.0428(11) Uani 1 1 d . . . . .
C200 C 0.5447(5) 0.3769(6) 0.2613(3) 0.0554(14) Uani 1 1 d . . . . .
H20D H 0.6253 0.4099 0.2350 0.083 Uiso 1 1 calc R U . . .
H20E H 0.4804 0.4026 0.2416 0.083 Uiso 1 1 calc R U . . .
H20F H 0.5042 0.2846 0.2608 0.083 Uiso 1 1 calc R U . . .
N100 N 0.6109(5) 0.4678(5) 0.3866(3) 0.0598(12) 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 N1 1.333(4) . ?
C1 N2 1.352(4) . ?
C1 Au1 2.047(3) . ?
C2 N1 1.478(4) . ?
C2 C3 1.532(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.505(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.516(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.353(5) . ?
C6 N1 1.384(4) . ?
C6 H6 0.9300 . ?
C7 N2 1.379(4) . ?
C7 H7 0.9300 . ?
C8 N2 1.462(4) . ?
C8 N3 1.457(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.345(6) . ?
C9 N3 1.378(4) . ?
C9 H9 0.9300 . ?
C10 N4 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.523(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.478(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.337(4) . ?
C15 N3 1.348(4) . ?
C15 Au1 2.051(3) . ?
Au1 C1 2.047(3) 2_775 ?
Au1 C15 2.051(3) 2_775 ?
C16 N6 1.338(4) . ?
C16 N5 1.350(5) . ?
C16 Au2 2.041(3) . ?
C17 N5 1.469(5) . ?
C17 C18 1.514(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.499(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.541(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.334(6) . ?
C21 N5 1.384(5) . ?
C21 H21 0.9300 . ?
C22 N6 1.370(5) . ?
C22 H22 0.9300 . ?
C23 N6 1.457(5) . ?
C23 N7 1.463(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.342(5) . ?
C24 N7 1.388(4) . ?
C24 H24 0.9300 . ?
C25 N8 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.525(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.507(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.510(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N8 1.477(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N8 1.337(4) . ?
C30 N7 1.343(4) . ?
C30 Au2 2.042(3) . ?
Au2 C30 2.042(3) 2_766 ?
Au2 C16 2.041(3) 2_766 ?
F1 P1 1.584(3) . ?
F2 P1 1.598(3) . ?
F3 P1 1.565(3) . ?
F4 P1 1.580(3) . ?
F5 P1 1.589(4) . ?
F6 P1 1.564(3) . ?
F7 P2 1.595(3) . ?
F8 P2 1.587(3) . ?
F9 P2 1.592(3) . ?
F10 P2 1.600(3) . ?
F11 P2 1.594(3) . ?
F12 P2 1.581(3) . ?
F13 P3 1.593(3) . ?
F14 P3 1.596(3) . ?
F15 P3 1.588(3) . ?
F16 P3 1.593(3) . ?
F17 P3 1.593(3) . ?
F18 P3 1.600(3) . ?
C100 N100 1.131(7) . ?
C100 C200 1.453(7) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.1(3) . . ?
N1 C1 Au1 132.9(2) . . ?
N2 C1 Au1 120.9(2) . . ?
N1 C2 C3 111.4(3) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 112.8(3) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 113.0(4) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 107.5(3) . . ?
C7 C6 H6 126.3 . . ?
N1 C6 H6 126.3 . . ?
C6 C7 N2 105.9(3) . . ?
C6 C7 H7 127.0 . . ?
N2 C7 H7 127.0 . . ?
N2 C8 N3 108.0(3) . . ?
N2 C8 H8A 110.1 . . ?
N3 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
N3 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 N3 106.1(3) . . ?
C10 C9 H9 127.0 . . ?
N3 C9 H9 127.0 . . ?
C9 C10 N4 107.6(3) . . ?
C9 C10 H10 126.2 . . ?
N4 C10 H10 126.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 110.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 115.0(3) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C13 111.6(3) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 N3 106.1(3) . . ?
N4 C15 Au1 132.2(3) . . ?
N3 C15 Au1 121.6(2) . . ?
C1 N1 C6 109.9(3) . . ?
C1 N1 C2 126.7(3) . . ?
C6 N1 C2 123.4(3) . . ?
C1 N2 C7 110.6(3) . . ?
C1 N2 C8 123.5(3) . . ?
C7 N2 C8 126.0(3) . . ?
C15 N3 C9 110.5(3) . . ?
C15 N3 C8 122.8(3) . . ?
C9 N3 C8 126.5(3) . . ?
C15 N4 C10 109.7(3) . . ?
C15 N4 C14 127.1(3) . . ?
C10 N4 C14 123.0(3) . . ?
C1 Au1 C1 180.0 2_775 . ?
C1 Au1 C15 95.88(13) 2_775 . ?
C1 Au1 C15 84.12(13) . . ?
C1 Au1 C15 84.12(13) 2_775 2_775 ?
C1 Au1 C15 95.88(13) . 2_775 ?
C15 Au1 C15 180.0 . 2_775 ?
N6 C16 N5 106.2(3) . . ?
N6 C16 Au2 121.0(3) . . ?
N5 C16 Au2 132.8(3) . . ?
N5 C17 C18 112.3(3) . . ?
N5 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 114.1(4) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 112.6(5) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N5 108.0(3) . . ?
C22 C21 H21 126.0 . . ?
N5 C21 H21 126.0 . . ?
C21 C22 N6 106.4(3) . . ?
C21 C22 H22 126.8 . . ?
N6 C22 H22 126.8 . . ?
N6 C23 N7 107.6(3) . . ?
N6 C23 H23A 110.2 . . ?
N7 C23 H23A 110.2 . . ?
N6 C23 H23B 110.2 . . ?
N7 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 N7 106.4(3) . . ?
C25 C24 H24 126.8 . . ?
N7 C24 H24 126.8 . . ?
C24 C25 N8 107.4(3) . . ?
C24 C25 H25 126.3 . . ?
N8 C25 H25 126.3 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C26 112.4(4) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.7(3) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 C28 111.9(3) . . ?
N8 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
N8 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N8 C30 N7 106.6(3) . . ?
N8 C30 Au2 132.7(3) . . ?
N7 C30 Au2 120.7(2) . . ?
C16 N5 C21 108.6(3) . . ?
C16 N5 C17 128.4(3) . . ?
C21 N5 C17 122.9(3) . . ?
C16 N6 C22 110.8(3) . . ?
C16 N6 C23 123.3(3) . . ?
C22 N6 C23 126.0(3) . . ?
C30 N7 C24 110.0(3) . . ?
C30 N7 C23 123.2(3) . . ?
C24 N7 C23 126.8(3) . . ?
C30 N8 C25 109.6(3) . . ?
C30 N8 C29 126.3(3) . . ?
C25 N8 C29 124.0(3) . . ?
C30 Au2 C30 180.0(2) . 2_766 ?
C30 Au2 C16 96.04(13) . 2_766 ?
C30 Au2 C16 83.96(13) 2_766 2_766 ?
C30 Au2 C16 83.96(13) . . ?
C30 Au2 C16 96.05(13) 2_766 . ?
C16 Au2 C16 180.0 2_766 . ?
F6 P1 F3 91.7(2) . . ?
F6 P1 F1 178.2(2) . . ?
F3 P1 F1 89.3(2) . . ?
F6 P1 F4 89.79(19) . . ?
F3 P1 F4 89.44(18) . . ?
F1 P1 F4 91.7(2) . . ?
F6 P1 F5 90.9(3) . . ?
F3 P1 F5 177.4(2) . . ?
F1 P1 F5 88.1(2) . . ?
F4 P1 F5 90.8(2) . . ?
F6 P1 F2 90.13(18) . . ?
F3 P1 F2 91.0(2) . . ?
F1 P1 F2 88.40(18) . . ?
F4 P1 F2 179.5(2) . . ?
F5 P1 F2 88.8(2) . . ?
F12 P2 F8 180.0(2) . . ?
F12 P2 F9 90.30(19) . . ?
F8 P2 F9 89.74(18) . . ?
F12 P2 F7 89.64(17) . . ?
F8 P2 F7 90.32(16) . . ?
F9 P2 F7 179.17(17) . . ?
F12 P2 F11 89.94(19) . . ?
F8 P2 F11 90.04(17) . . ?
F9 P2 F11 90.10(16) . . ?
F7 P2 F11 90.72(15) . . ?
F12 P2 F10 90.97(19) . . ?
F8 P2 F10 89.05(17) . . ?
F9 P2 F10 89.71(16) . . ?
F7 P2 F10 89.46(15) . . ?
F11 P2 F10 179.08(18) . . ?
F15 P3 F16 89.27(16) . . ?
F15 P3 F17 89.68(15) . . ?
F16 P3 F17 90.31(15) . . ?
F15 P3 F13 179.20(17) . . ?
F16 P3 F13 89.99(15) . . ?
F17 P3 F13 90.01(16) . . ?
F15 P3 F14 90.96(17) . . ?
F16 P3 F14 179.30(17) . . ?
F17 P3 F14 90.35(15) . . ?
F13 P3 F14 89.78(16) . . ?
F15 P3 F18 90.17(15) . . ?
F16 P3 F18 90.08(15) . . ?
F17 P3 F18 179.58(18) . . ?
F13 P3 F18 90.15(15) . . ?
F14 P3 F18 89.26(15) . . ?
N100 C100 C200 179.4(5) . . ?
C100 C200 H20D 109.5 . . ?
C100 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C100 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_[AuL32](I3)3
_database_code_depnum_ccdc_archive 'CCDC 1964959'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 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            'C64 H106 Au2 I18 N16 O'
_chemical_formula_weight         3793.77

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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.281(3)
_cell_length_b                   14.603(4)
_cell_length_c                   20.213(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.385(5)
_cell_angle_gamma                90
_cell_volume                     2739.4(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_F_000             1722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    7.786
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2582
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31556
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         26.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5495
_reflns_number_gt                4043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-3 (2015)'
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²] 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         5495
_refine_ls_number_parameters     237
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.010
_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 0.1336(8) 0.4171(6) 0.5552(4) 0.0303(18) Uani 1 1 d . . . . .
C2 C 0.2673(10) 0.3472(6) 0.6299(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.3149 0.3349 0.6695 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2650(11) 0.2942(6) 0.5777(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.3116 0.2382 0.5727 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1466(11) 0.3057(6) 0.4654(4) 0.043(2) Uani 1 1 d . . . . .
H4A H 0.0457 0.2887 0.4623 0.051 Uiso 1 1 calc R U . . .
H4B H 0.2041 0.2520 0.4556 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2608(12) 0.3702(7) 0.3611(5) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.3037 0.3171 0.3453 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2670(10) 0.4514(7) 0.3347(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.3181 0.4672 0.2970 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1297(9) 0.4642(6) 0.4235(4) 0.0316(18) Uani 1 1 d . . . . .
C8 C 0.1679(10) 0.5021(6) 0.6639(5) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.0981 0.4847 0.6971 0.045 Uiso 1 1 calc R U . . .
H8B H 0.1308 0.5553 0.6406 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3105(10) 0.5270(7) 0.6980(5) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.3481 0.4742 0.7215 0.052 Uiso 1 1 calc R U . . .
H9B H 0.3806 0.5452 0.6651 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2867(11) 0.6044(8) 0.7457(5) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.2178 0.5855 0.7789 0.066 Uiso 1 1 calc R U . . .
H10B H 0.2466 0.6564 0.7221 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4272(14) 0.6327(10) 0.7795(7) 0.081(4) Uani 1 1 d . . . . .
H11A H 0.4259 0.6133 0.8249 0.121 Uiso 1 1 calc R U . . .
H11B H 0.4371 0.6980 0.7776 0.121 Uiso 1 1 calc R U . . .
H11C H 0.5068 0.6044 0.7574 0.121 Uiso 1 1 calc R U . . .
C12 C 0.1684(10) 0.6099(7) 0.3586(5) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.1253 0.6395 0.3966 0.052 Uiso 1 1 calc R U . . .
H12B H 0.1027 0.6174 0.3215 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3091(10) 0.6587(7) 0.3426(5) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.3776 0.6498 0.3785 0.053 Uiso 1 1 calc R U . . .
H13B H 0.3501 0.6330 0.3027 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2813(11) 0.7595(7) 0.3330(6) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.2329 0.7833 0.3717 0.070 Uiso 1 1 calc R U . . .
H14B H 0.2172 0.7677 0.2953 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4169(13) 0.8137(8) 0.3217(8) 0.077(4) Uani 1 1 d . . . . .
H15A H 0.4804 0.8063 0.3590 0.115 Uiso 1 1 calc R U . . .
H15B H 0.3931 0.8773 0.3165 0.115 Uiso 1 1 calc R U . . .
H15C H 0.4635 0.7920 0.2825 0.115 Uiso 1 1 calc R U . . .
N1 N 0.1865(7) 0.4249(5) 0.6160(3) 0.0339(16) Uani 1 1 d . . . . .
N2 N 0.1795(8) 0.3381(5) 0.5317(4) 0.0347(16) Uani 1 1 d . . . . .
N3 N 0.1780(8) 0.3785(5) 0.4173(4) 0.0409(18) Uani 1 1 d . . . . .
N4 N 0.1832(8) 0.5107(5) 0.3730(4) 0.0374(17) Uani 1 1 d . . . . .
I1 I 0.5000 0.5000 0.5000 0.0424(2) Uani 1 2 d S . P . .
I2 I 0.32240(10) 0.65988(5) 0.53208(4) 0.0660(3) Uani 1 1 d . . . . .
I3 I 0.68917(10) 0.89933(6) 0.66275(4) 0.0758(3) Uani 1 1 d . . . . .
I4 I 0.37762(10) 0.86856(6) 0.66479(4) 0.0696(3) Uani 1 1 d . . . . .
I5 I 0.06953(12) 0.83765(9) 0.66296(5) 0.0949(4) Uani 1 1 d . . . . .
Au Au 0.0000 0.5000 0.5000 0.02856(15) Uani 1 2 d S . P . .
O1 O -0.109(3) 0.890(2) 0.475(3) 0.155 Uiso 0.25 1 d D U P A -1
C21 C 0.085(4) 1.003(3) 0.503(4) 0.143 Uiso 0.25 1 d D U P A -1
H21A H 0.1883 1.0068 0.5038 0.215 Uiso 0.25 1 calc R U P A -1
H21B H 0.0466 1.0482 0.4736 0.215 Uiso 0.25 1 calc R U P A -1
H21C H 0.0487 1.0126 0.5468 0.215 Uiso 0.25 1 calc R U P A -1
C23 C 0.040(2) 0.907(3) 0.479(4) 0.143 Uiso 0.25 1 d D U P A -1
H23A H 0.0804 0.8971 0.4353 0.172 Uiso 0.25 1 calc R U P A -1
H23B H 0.0825 0.8617 0.5083 0.172 Uiso 0.25 1 calc R U P A -1
C25 C -0.219(3) 0.955(3) 0.481(5) 0.144 Uiso 0.25 1 d D U P A -1
H25A H -0.2029 1.0019 0.4475 0.173 Uiso 0.25 1 calc R U P A -1
H25B H -0.2102 0.9838 0.5236 0.173 Uiso 0.25 1 calc R U P A -1
C27 C -0.374(2) 0.919(4) 0.472(4) 0.146 Uiso 0.25 1 d D U P A -1
H27A H -0.4403 0.9691 0.4772 0.218 Uiso 0.25 1 calc R U P A -1
H27B H -0.3855 0.8922 0.4295 0.218 Uiso 0.25 1 calc R U P A -1
H27C H -0.3928 0.8740 0.5058 0.218 Uiso 0.25 1 calc R U P A -1


_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 N1 1.326(10) . ?
C1 N2 1.318(11) . ?
C1 Au 2.056(8) . ?
C2 C3 1.308(14) . ?
C2 N1 1.387(11) . ?
C2 H2 0.9300 . ?
C3 N2 1.377(11) . ?
C3 H3 0.9300 . ?
C4 N2 1.453(11) . ?
C4 N3 1.471(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.302(14) . ?
C5 N3 1.380(12) . ?
C5 H5 0.9300 . ?
C6 N4 1.401(11) . ?
C6 H6 0.9300 . ?
C7 N4 1.326(11) . ?
C7 N3 1.335(12) . ?
C7 Au 2.035(8) . ?
C8 N1 1.497(11) . ?
C8 C9 1.532(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.502(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.525(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N4 1.483(12) . ?
C12 C13 1.524(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.508(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
I1 I2 2.9330(10) . ?
I1 I2 2.9330(10) 3_666 ?
I3 I4 2.9268(16) . ?
I4 I5 2.8947(16) . ?
Au C7 2.035(8) 3_566 ?
Au C1 2.056(8) 3_566 ?
O1 C23 1.400(2) . ?
O1 C25 1.400(2) . ?
C21 C23 1.540(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C27 1.540(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.8(7) . . ?
N1 C1 Au 132.1(6) . . ?
N2 C1 Au 121.0(6) . . ?
C3 C2 N1 108.4(8) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 105.9(8) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N2 C4 N3 109.4(7) . . ?
N2 C4 H4A 109.8 . . ?
N3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
N3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N3 106.5(9) . . ?
C6 C5 H5 126.7 . . ?
N3 C5 H5 126.7 . . ?
C5 C6 N4 108.1(8) . . ?
C5 C6 H6 126.0 . . ?
N4 C6 H6 126.0 . . ?
N4 C7 N3 106.3(7) . . ?
N4 C7 Au 132.8(7) . . ?
N3 C7 Au 120.8(6) . . ?
N1 C8 C9 111.5(7) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 109.7(8) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C11 111.3(9) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 114.8(8) . . ?
N4 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N4 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 109.7(8) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 113.0(9) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C2 108.3(8) . . ?
C1 N1 C8 128.4(7) . . ?
C2 N1 C8 123.3(7) . . ?
C1 N2 C3 110.6(7) . . ?
C1 N2 C4 123.4(7) . . ?
C3 N2 C4 126.0(8) . . ?
C7 N3 C5 110.4(8) . . ?
C7 N3 C4 123.2(8) . . ?
C5 N3 C4 126.4(8) . . ?
C7 N4 C6 108.7(8) . . ?
C7 N4 C12 128.1(7) . . ?
C6 N4 C12 123.2(8) . . ?
I2 I1 I2 180.0 . 3_666 ?
I5 I4 I3 178.45(4) . . ?
C7 Au C7 180.0 3_566 . ?
C7 Au C1 95.6(3) 3_566 . ?
C7 Au C1 84.4(3) . . ?
C7 Au C1 84.4(3) 3_566 3_566 ?
C7 Au C1 95.6(3) . 3_566 ?
C1 Au C1 180.0 . 3_566 ?
C23 O1 C25 126.4(3) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C23 C21 116.4(2) . . ?
O1 C23 H23A 108.2 . . ?
C21 C23 H23A 108.2 . . ?
O1 C23 H23B 108.2 . . ?
C21 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
O1 C25 C27 116.4(2) . . ?
O1 C25 H25A 108.2 . . ?
C27 C25 H25A 108.2 . . ?
O1 C25 H25B 108.2 . . ?
C27 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.941
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_[au2l42](cl)3
_database_code_depnum_ccdc_archive 'CCDC 1964961'
loop_
_audit_author_name
_audit_author_address
'Marco Baron'
;University of Padova
Italy
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H14 Au0.5 N4 O), 3(Cl), 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H40 Au Cl3 N8 O4 S2'
_chemical_formula_weight         872.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2116(7)
_cell_length_b                   11.6009(8)
_cell_length_c                   14.6925(10)
_cell_angle_alpha                82.052(2)
_cell_angle_beta                 81.090(2)
_cell_angle_gamma                72.743(2)
_cell_volume                     1634.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0741 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.7180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            124019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_temperature      100.91
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7404
_reflns_number_total             8155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00327(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+3.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C19(H19), C3(H3), C18(H18), C4(H4), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,
 H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.500000 0.000000 1.000000 0.00833(3) Uani 1 2 d S T P . .
Au1 Au 0.500000 0.500000 0.500000 0.00980(4) Uani 1 2 d S T P . .
Cl2 Cl 0.31243(6) 0.07903(5) 0.21985(4) 0.01777(11) Uani 1 1 d . . . . .
Cl3 Cl 0.17794(6) 0.68386(5) 0.92569(4) 0.01862(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15982(6) 0.61408(5) 0.52047(4) 0.01805(11) Uani 1 1 d . . . . .
S2 S 0.88253(6) 0.46292(6) 0.71596(5) 0.02397(13) Uani 1 1 d . . . . .
S1 S 0.11674(8) -0.02568(6) 0.59318(6) 0.03565(18) Uani 1 1 d . . . . .
O1 O 0.33759(19) 0.12371(15) 0.42325(12) 0.0221(4) Uani 1 1 d . . . . .
H1 H 0.331438 0.105715 0.370934 0.033 Uiso 1 1 calc GR . . . .
O2 O 0.15008(17) 0.43701(14) 0.92356(11) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.155096 0.508326 0.921426 0.025 Uiso 1 1 calc GR . . . .
N3 N 0.41178(19) 0.35460(16) 0.37996(12) 0.0113(3) Uani 1 1 d . . . . .
O3 O 0.1442(2) 0.05852(16) 0.65214(13) 0.0271(4) Uani 1 1 d . . . . .
N8 N 0.62589(18) 0.21435(16) 0.93952(12) 0.0098(3) Uani 1 1 d . . . . .
N7 N 0.40652(18) 0.26999(15) 0.98304(12) 0.0092(3) Uani 1 1 d . . . . .
N5 N 0.27187(18) 0.03020(16) 0.87543(12) 0.0107(3) Uani 1 1 d . . . . .
N4 N 0.56827(19) 0.42941(16) 0.30047(12) 0.0118(3) Uani 1 1 d . . . . .
N1 N 0.5350(2) 0.26850(17) 0.63642(13) 0.0147(4) Uani 1 1 d . . . . .
N6 N 0.23623(18) 0.18065(15) 0.95551(12) 0.0098(3) Uani 1 1 d . . . . .
O4 O 0.8329(2) 0.3996(2) 0.80298(15) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.3904(2) 0.28352(16) 0.53984(12) 0.0126(4) Uani 1 1 d . . . . .
C17 C 0.5174(2) 0.17230(18) 0.97276(14) 0.0093(4) Uani 1 1 d . . . . .
C9 C 0.5306(2) 0.36319(19) 0.24253(15) 0.0132(4) Uani 1 1 d . . . . .
H9 H 0.566980 0.352937 0.179695 0.016 Uiso 1 1 calc R . . . .
C7 C 0.4940(2) 0.42542(18) 0.38376(14) 0.0111(4) Uani 1 1 d . . . . .
C12 C 0.3343(2) -0.08259(19) 0.83126(16) 0.0145(4) Uani 1 1 d . . . . .
H12A H 0.433686 -0.109681 0.836097 0.022 Uiso 1 1 calc GR . . . .
H12B H 0.319411 -0.068271 0.765850 0.022 Uiso 1 1 calc GR . . . .
H12C H 0.291584 -0.145175 0.862305 0.022 Uiso 1 1 calc GR . . . .
C8 C 0.4324(2) 0.31592(19) 0.29216(15) 0.0137(4) Uani 1 1 d . . . . .
H8 H 0.386564 0.266126 0.271149 0.016 Uiso 1 1 calc R . . . .
C19 C 0.5845(2) 0.34007(19) 0.93016(15) 0.0116(4) Uani 1 1 d . . . . .
H19 H 0.642057 0.391735 0.908791 0.014 Uiso 1 1 calc R . . . .
C11 C 0.3244(2) 0.07171(18) 0.93776(14) 0.0100(4) Uani 1 1 d . . . . .
C1 C 0.4773(2) 0.33878(19) 0.56452(14) 0.0117(4) Uani 1 1 d . . . . .
C3 C 0.4807(3) 0.1706(2) 0.65957(16) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.503206 0.108719 0.708824 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4469(2) 0.37542(18) 0.95715(15) 0.0114(4) Uani 1 1 d . . . . .
H18 H 0.389174 0.456381 0.958196 0.014 Uiso 1 1 calc R . . . .
C2 C 0.6450(3) 0.2854(2) 0.68246(16) 0.0191(5) Uani 1 1 d . . . . .
H2A H 0.703340 0.325457 0.637811 0.029 Uiso 1 1 calc GR . . . .
H2B H 0.701338 0.206194 0.706652 0.029 Uiso 1 1 calc GR . . . .
H2C H 0.603704 0.335686 0.733602 0.029 Uiso 1 1 calc GR . . . .
C4 C 0.3902(3) 0.1793(2) 0.59958(16) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.336854 0.125043 0.598255 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6796(2) 0.4879(2) 0.27321(15) 0.0167(4) Uani 1 1 d . . . . .
H10A H 0.751607 0.439348 0.230532 0.025 Uiso 1 1 calc GR . . . .
H10B H 0.719122 0.494197 0.328365 0.025 Uiso 1 1 calc GR . . . .
H10C H 0.642324 0.569213 0.242522 0.025 Uiso 1 1 calc GR . . . .
C20 C 0.7688(2) 0.14160(19) 0.91464(16) 0.0130(4) Uani 1 1 d . . . . .
H20A H 0.817097 0.119039 0.969947 0.020 Uiso 1 1 calc GR . . . .
H20B H 0.816495 0.189248 0.868207 0.020 Uiso 1 1 calc GR . . . .
H20C H 0.768088 0.068063 0.889203 0.020 Uiso 1 1 calc GR . . . .
C5 C 0.3132(2) 0.3285(2) 0.45918(15) 0.0132(4) Uani 1 1 d . . . . .
H5 H 0.241129 0.405953 0.472643 0.016 Uiso 1 1 calc R . . . .
C16 C 0.1583(2) 0.38114(19) 1.01525(15) 0.0129(4) Uani 1 1 d . . . . .
H16A H 0.067302 0.370234 1.042486 0.016 Uiso 1 1 calc R . . . .
H16B H 0.182896 0.433795 1.053410 0.016 Uiso 1 1 calc R . . . .
C13 C 0.1473(2) 0.1114(2) 0.85568(16) 0.0141(4) Uani 1 1 d . . . . .
H13 H 0.089040 0.102210 0.814312 0.017 Uiso 1 1 calc R . . . .
C15 C 0.2659(2) 0.25935(18) 1.01575(14) 0.0097(4) Uani 1 1 d . . . . .
H15 H 0.264706 0.219042 1.080480 0.012 Uiso 1 1 calc R . . . .
C14 C 0.1239(2) 0.2061(2) 0.90601(15) 0.0130(4) Uani 1 1 d . . . . .
H14 H 0.046334 0.275862 0.907302 0.016 Uiso 1 1 calc R . . . .
C6 C 0.2418(2) 0.2379(2) 0.43961(16) 0.0177(4) Uani 1 1 d . . . . .
H6A H 0.173035 0.227067 0.493064 0.021 Uiso 1 1 calc R . . . .
H6B H 0.191940 0.270534 0.384768 0.021 Uiso 1 1 calc R . . . .
C21 C 1.0414(3) 0.3648(2) 0.66935(18) 0.0236(5) Uani 1 1 d . . . . .
H21A H 1.106385 0.341639 0.715696 0.035 Uiso 1 1 calc GR . . . .
H21B H 1.080348 0.406829 0.614127 0.035 Uiso 1 1 calc GR . . . .
H21C H 1.024752 0.291884 0.652577 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.9544(3) 0.5719(3) 0.74920(19) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.879540 0.640083 0.772290 0.039 Uiso 1 1 calc GR . . . .
H22B H 1.009583 0.601371 0.695472 0.039 Uiso 1 1 calc GR . . . .
H22C H 1.013261 0.533746 0.798042 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.2796(3) -0.1296(3) 0.5609(2) 0.0369(7) Uani 1 1 d . . . . .
H24A H 0.338284 -0.086430 0.519537 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.265955 -0.193152 0.528942 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.324272 -0.166471 0.616473 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.0484(4) -0.1319(4) 0.6711(3) 0.0713(16) Uani 1 1 d . . . . .
H23A H 0.109740 -0.167405 0.719032 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.041511 -0.196232 0.636967 0.107 Uiso 1 1 calc GR . . . .
H23C H -0.043501 -0.090251 0.700196 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 C17 2.038(2) 2_657 ?
Au2 C17 2.038(2) . ?
Au2 C11 2.039(2) 2_657 ?
Au2 C11 2.039(2) . ?
Au1 C7 2.035(2) 2_666 ?
Au1 C7 2.035(2) . ?
Au1 C1 2.037(2) 2_666 ?
Au1 C1 2.037(2) . ?
S2 O4 1.481(2) . ?
S2 C21 1.781(3) . ?
S2 C22 1.790(3) . ?
S1 O3 1.5017(18) . ?
S1 C24 1.780(3) . ?
S1 C23 1.786(4) . ?
O1 C6 1.420(3) . ?
O2 C16 1.415(3) . ?
N3 C7 1.349(3) . ?
N3 C8 1.389(3) . ?
N3 C5 1.477(3) . ?
N8 C17 1.338(3) . ?
N8 C19 1.386(3) . ?
N8 C20 1.472(3) . ?
N7 C17 1.350(3) . ?
N7 C18 1.390(3) . ?
N7 C15 1.478(3) . ?
N5 C12 1.467(3) . ?
N5 C11 1.336(3) . ?
N5 C13 1.385(3) . ?
N4 C9 1.386(3) . ?
N4 C7 1.339(3) . ?
N4 C10 1.468(3) . ?
N1 C1 1.340(3) . ?
N1 C3 1.386(3) . ?
N1 C2 1.470(3) . ?
N6 C11 1.349(3) . ?
N6 C15 1.476(3) . ?
N6 C14 1.389(3) . ?
N2 C1 1.353(3) . ?
N2 C4 1.393(3) . ?
N2 C5 1.474(3) . ?
C9 C8 1.352(3) . ?
C19 C18 1.353(3) . ?
C3 C4 1.347(3) . ?
C5 C6 1.523(3) . ?
C16 C15 1.511(3) . ?
C13 C14 1.351(3) . ?

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
C17 Au2 C17 180.0 2_657 . ?
C17 Au2 C11 83.40(8) . . ?
C17 Au2 C11 83.40(8) 2_657 2_657 ?
C17 Au2 C11 96.60(8) 2_657 . ?
C17 Au2 C11 96.60(8) . 2_657 ?
C11 Au2 C11 180.0 . 2_657 ?
C7 Au1 C7 180.00(12) . 2_666 ?
C7 Au1 C1 96.75(8) 2_666 . ?
C7 Au1 C1 83.25(8) . . ?
C7 Au1 C1 83.25(8) 2_666 2_666 ?
C7 Au1 C1 96.75(8) . 2_666 ?
C1 Au1 C1 180.0 2_666 . ?
O4 S2 C21 107.66(13) . . ?
O4 S2 C22 106.33(13) . . ?
C21 S2 C22 96.75(13) . . ?
O3 S1 C24 106.21(14) . . ?
O3 S1 C23 106.21(16) . . ?
C24 S1 C23 96.15(17) . . ?
C7 N3 C8 109.98(18) . . ?
C7 N3 C5 122.75(17) . . ?
C8 N3 C5 127.24(18) . . ?
C17 N8 C19 109.84(17) . . ?
C17 N8 C20 126.70(17) . . ?
C19 N8 C20 123.45(17) . . ?
C17 N7 C18 109.67(17) . . ?
C17 N7 C15 122.52(17) . . ?
C18 N7 C15 127.80(17) . . ?
C11 N5 C12 126.72(18) . . ?
C11 N5 C13 109.94(17) . . ?
C13 N5 C12 123.34(18) . . ?
C9 N4 C10 123.32(18) . . ?
C7 N4 C9 109.98(18) . . ?
C7 N4 C10 126.60(18) . . ?
C1 N1 C3 109.85(19) . . ?
C1 N1 C2 126.66(19) . . ?
C3 N1 C2 123.40(19) . . ?
C11 N6 C15 122.11(17) . . ?
C11 N6 C14 110.14(17) . . ?
C14 N6 C15 127.67(17) . . ?
C1 N2 C4 109.86(19) . . ?
C1 N2 C5 123.27(17) . . ?
C4 N2 C5 126.84(18) . . ?
N8 C17 Au2 131.46(15) . . ?
N8 C17 N7 106.78(17) . . ?
N7 C17 Au2 121.67(15) . . ?
C8 C9 N4 107.19(18) . . ?
N3 C7 Au1 123.40(15) . . ?
N4 C7 Au1 130.10(15) . . ?
N4 C7 N3 106.45(18) . . ?
C9 C8 N3 106.38(19) . . ?
C18 C19 N8 107.17(18) . . ?
N5 C11 Au2 131.59(15) . . ?
N5 C11 N6 106.39(17) . . ?
N6 C11 Au2 122.02(15) . . ?
N1 C1 Au1 130.92(16) . . ?
N1 C1 N2 106.36(18) . . ?
N2 C1 Au1 122.70(15) . . ?
C4 C3 N1 107.6(2) . . ?
C19 C18 N7 106.52(18) . . ?
C3 C4 N2 106.3(2) . . ?
N3 C5 C6 112.29(17) . . ?
N2 C5 N3 107.42(17) . . ?
N2 C5 C6 111.45(18) . . ?
O2 C16 C15 110.16(17) . . ?
C14 C13 N5 107.43(19) . . ?
N7 C15 C16 112.44(17) . . ?
N6 C15 N7 107.37(16) . . ?
N6 C15 C16 111.05(17) . . ?
C13 C14 N6 106.06(18) . . ?
O1 C6 C5 111.73(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
