# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1570478'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-11-03 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         'C36 H44 Au N2 P'
_chemical_formula_sum            'C36 H44 Au N2 P'
_chemical_formula_weight         732.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   16.065(2)
_cell_length_b                   16.647(2)
_cell_length_c                   12.6489(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.039(3)
_cell_angle_gamma                90
_cell_volume                     3369.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9137
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      36.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    4.439
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'

_diffrn_reflns_number            60845
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.272
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_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             8134
_reflns_number_gt                7172
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+2.2970P] 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         8134
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_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 0.45722(13) 0.65539(12) 0.79701(16) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.41370(13) 0.65470(12) 0.71416(16) 0.0225(4) Uani 1 1 d . . . . .
C3 C 0.36157(13) 0.65651(11) 0.61557(16) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.29952(14) 0.59881(12) 0.59101(16) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.2929 0.5561 0.6393 0.030 Uiso 1 1 calc R U . . .
C5 C 0.24771(14) 0.60277(12) 0.49792(16) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.2060 0.5628 0.4837 0.029 Uiso 1 1 calc R U . . .
C6 C 0.25545(13) 0.66436(12) 0.42418(16) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.31873(14) 0.72098(13) 0.44753(17) 0.0271(5) Uani 1 1 d . . . . .
H7 H 0.3266 0.7627 0.3981 0.033 Uiso 1 1 calc R U . . .
C8 C 0.37023(14) 0.71757(13) 0.54128(17) 0.0273(5) Uani 1 1 d . . . . .
H8 H 0.4121 0.7574 0.5553 0.033 Uiso 1 1 calc R U . . .
C9 C 0.13430(18) 0.61545(18) 0.3009(2) 0.0523(8) Uani 1 1 d . . . . .
H10 H 0.1280 0.5733 0.3503 0.063 Uiso 1 1 calc R U . . .
C10 C 0.19858(13) 0.66972(12) 0.32494(16) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.20607(16) 0.72960(14) 0.25007(18) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.2496 0.7681 0.2606 0.041 Uiso 1 1 calc R U . . .
C12 C 0.15072(16) 0.73351(14) 0.16056(18) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.1557 0.7750 0.1099 0.041 Uiso 1 1 calc R U . . .
C13 C 0.08836(13) 0.67718(14) 0.14497(17) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.02910(14) 0.67690(16) 0.04753(18) 0.0312(5) Uani 1 1 d . . . . .
C15 C -0.02227(15) 0.61141(18) 0.0218(2) 0.0396(6) Uani 1 1 d . . . . .
H14 H -0.0242 0.5674 0.0693 0.048 Uiso 1 1 calc R U . . .
C16 C -0.07024(17) 0.6114(2) -0.0737(2) 0.0570(9) Uani 1 1 d . . . . .
H15 H -0.1053 0.5670 -0.0935 0.068 Uiso 1 1 calc R U . . .
C17 C -0.0670(2) 0.6758(3) -0.1398(3) 0.0726(11) Uani 1 1 d . . . . .
H16 H -0.0989 0.6765 -0.2066 0.087 Uiso 1 1 calc R U . . .
C18 C -0.0166(2) 0.7400(3) -0.1079(2) 0.0690(11) Uani 1 1 d . . . . .
H17 H -0.0156 0.7852 -0.1537 0.083 Uiso 1 1 calc R U . . .
C19 C 0.67489(12) 0.54271(12) 1.08692(15) 0.0204(4) Uani 1 1 d . . . . .
H100 H 0.6366 0.4995 1.1086 0.025 Uiso 1 1 calc R U . . .
C20 C 0.69700(14) 0.52038(12) 0.97482(16) 0.0247(4) Uani 1 1 d . . . . .
H27A H 0.6462 0.5236 0.9247 0.030 Uiso 1 1 calc R U . . .
H27B H 0.7384 0.5591 0.9514 0.030 Uiso 1 1 calc R U . . .
C21 C 0.73309(15) 0.43519(14) 0.9732(2) 0.0340(5) Uani 1 1 d . . . . .
H28A H 0.6892 0.3961 0.9884 0.041 Uiso 1 1 calc R U . . .
H28B H 0.7500 0.4235 0.9014 0.041 Uiso 1 1 calc R U . . .
C22 C 0.80805(15) 0.42449(15) 1.05387(19) 0.0339(5) Uani 1 1 d . . . . .
H29A H 0.8554 0.4569 1.0322 0.041 Uiso 1 1 calc R U . . .
H29B H 0.8253 0.3674 1.0558 0.041 Uiso 1 1 calc R U . . .
C23 C 0.78742(16) 0.45036(15) 1.16377(19) 0.0374(6) Uani 1 1 d . . . . .
H30A H 0.8383 0.4465 1.2137 0.045 Uiso 1 1 calc R U . . .
H30B H 0.7450 0.4135 1.1889 0.045 Uiso 1 1 calc R U . . .
C24 C 0.75401(14) 0.53690(14) 1.16370(17) 0.0282(5) Uani 1 1 d . . . . .
H31A H 0.7410 0.5520 1.2361 0.034 Uiso 1 1 calc R U . . .
H31B H 0.7970 0.5744 1.1414 0.034 Uiso 1 1 calc R U . . .
C25 C 0.54935(12) 0.63089(11) 1.20165(15) 0.0187(4) Uani 1 1 d . . . . .
H38 H 0.5256 0.6857 1.2111 0.022 Uiso 1 1 calc R U . . .
C26 C 0.47464(13) 0.57438(13) 1.17529(16) 0.0234(4) Uani 1 1 d . . . . .
H32A H 0.4444 0.5906 1.1071 0.028 Uiso 1 1 calc R U . . .
H32B H 0.4950 0.5187 1.1676 0.028 Uiso 1 1 calc R U . . .
C27 C 0.41509(14) 0.57742(14) 1.26341(17) 0.0285(5) Uani 1 1 d . . . . .
H34A H 0.3922 0.6324 1.2682 0.034 Uiso 1 1 calc R U . . .
H34B H 0.3678 0.5402 1.2460 0.034 Uiso 1 1 calc R U . . .
C28 C 0.46019(15) 0.55398(13) 1.36993(17) 0.0297(5) Uani 1 1 d . . . . .
H35A H 0.4790 0.4974 1.3671 0.036 Uiso 1 1 calc R U . . .
H35B H 0.4212 0.5584 1.4261 0.036 Uiso 1 1 calc R U . . .
C29 C 0.53547(15) 0.60842(14) 1.39686(17) 0.0293(5) Uani 1 1 d . . . . .
H36A H 0.5656 0.5904 1.4643 0.035 Uiso 1 1 calc R U . . .
H36B H 0.5160 0.6641 1.4070 0.035 Uiso 1 1 calc R U . . .
C30 C 0.59533(14) 0.60732(13) 1.30895(16) 0.0252(4) Uani 1 1 d . . . . .
H37A H 0.6194 0.5529 1.3036 0.030 Uiso 1 1 calc R U . . .
H37B H 0.6418 0.6454 1.3270 0.030 Uiso 1 1 calc R U . . .
C31 C 0.69043(13) 0.71890(12) 1.12282(16) 0.0217(4) Uani 1 1 d . . . . .
H22 H 0.7309 0.6996 1.1819 0.026 Uiso 1 1 calc R U . . .
C32 C 0.73969(16) 0.73815(15) 1.02728(19) 0.0345(5) Uani 1 1 d . . . . .
H23A H 0.7691 0.6892 1.0061 0.041 Uiso 1 1 calc R U . . .
H23B H 0.7004 0.7550 0.9666 0.041 Uiso 1 1 calc R U . . .
C33 C 0.80337(18) 0.80504(17) 1.0537(3) 0.0485(7) Uani 1 1 d . . . . .
H24A H 0.8461 0.7860 1.1092 0.058 Uiso 1 1 calc R U . . .
H24B H 0.8319 0.8182 0.9897 0.058 Uiso 1 1 calc R U . . .
C34 C 0.76173(19) 0.88055(16) 1.0928(3) 0.0547(8) Uani 1 1 d . . . . .
H25A H 0.8051 0.9209 1.1147 0.066 Uiso 1 1 calc R U . . .
H25B H 0.7245 0.9038 1.0341 0.066 Uiso 1 1 calc R U . . .
C35 C 0.71124(18) 0.86193(15) 1.1857(3) 0.0473(7) Uani 1 1 d . . . . .
H26A H 0.6815 0.9111 1.2053 0.057 Uiso 1 1 calc R U . . .
H26B H 0.7498 0.8460 1.2475 0.057 Uiso 1 1 calc R U . . .
C36 C 0.64768(14) 0.79490(13) 1.1610(2) 0.0318(5) Uani 1 1 d . . . . .
H21A H 0.6047 0.8132 1.1053 0.038 Uiso 1 1 calc R U . . .
H21B H 0.6195 0.7823 1.2254 0.038 Uiso 1 1 calc R U . . .
N1 N 0.08049(15) 0.61739(15) 0.21424(19) 0.0519(7) Uani 1 1 d . . . . .
N2 N 0.03112(14) 0.74176(16) -0.01547(17) 0.0488(6) Uani 1 1 d . . . . .
P1 P 0.61477(3) 0.63774(3) 1.08934(4) 0.01695(10) Uani 1 1 d . . . . .
Au1 Au 0.53188(2) 0.65215(2) 0.93286(2) 0.01854(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.208(3) . ?
C1 Au1 2.008(2) . ?
C2 C3 1.440(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.399(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(3) . ?
C6 C10 1.489(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N1 1.336(3) . ?
C9 C10 1.385(3) . ?
C9 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 C12 1.378(3) . ?
C11 H20 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H19 0.9500 . ?
C13 N1 1.339(3) . ?
C13 C14 1.490(3) . ?
C14 N2 1.344(3) . ?
C14 C15 1.389(4) . ?
C15 C16 1.375(3) . ?
C15 H14 0.9500 . ?
C16 C17 1.363(5) . ?
C16 H15 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H16 0.9500 . ?
C18 N2 1.341(3) . ?
C18 H17 0.9500 . ?
C19 C24 1.533(3) . ?
C19 C20 1.537(3) . ?
C19 P1 1.855(2) . ?
C19 H100 1.0000 . ?
C20 C21 1.533(3) . ?
C20 H27A 0.9900 . ?
C20 H27B 0.9900 . ?
C21 C22 1.519(3) . ?
C21 H28A 0.9900 . ?
C21 H28B 0.9900 . ?
C22 C23 1.519(3) . ?
C22 H29A 0.9900 . ?
C22 H29B 0.9900 . ?
C23 C24 1.537(3) . ?
C23 H30A 0.9900 . ?
C23 H30B 0.9900 . ?
C24 H31A 0.9900 . ?
C24 H31B 0.9900 . ?
C25 C30 1.538(3) . ?
C25 C26 1.538(3) . ?
C25 P1 1.843(2) . ?
C25 H38 1.0000 . ?
C26 C27 1.532(3) . ?
C26 H32A 0.9900 . ?
C26 H32B 0.9900 . ?
C27 C28 1.524(3) . ?
C27 H34A 0.9900 . ?
C27 H34B 0.9900 . ?
C28 C29 1.526(3) . ?
C28 H35A 0.9900 . ?
C28 H35B 0.9900 . ?
C29 C30 1.533(3) . ?
C29 H36A 0.9900 . ?
C29 H36B 0.9900 . ?
C30 H37A 0.9900 . ?
C30 H37B 0.9900 . ?
C31 C32 1.535(3) . ?
C31 C36 1.537(3) . ?
C31 P1 1.842(2) . ?
C31 H22 1.0000 . ?
C32 C33 1.529(3) . ?
C32 H23A 0.9900 . ?
C32 H23B 0.9900 . ?
C33 C34 1.526(4) . ?
C33 H24A 0.9900 . ?
C33 H24B 0.9900 . ?
C34 C35 1.518(5) . ?
C34 H25A 0.9900 . ?
C34 H25B 0.9900 . ?
C35 C36 1.526(3) . ?
C35 H26A 0.9900 . ?
C35 H26B 0.9900 . ?
C36 H21A 0.9900 . ?
C36 H21B 0.9900 . ?
P1 Au1 2.2990(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Au1 177.55(18) . . ?
C1 C2 C3 178.3(2) . . ?
C4 C3 C8 117.41(18) . . ?
C4 C3 C2 121.78(18) . . ?
C8 C3 C2 120.80(19) . . ?
C5 C4 C3 121.34(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.38(19) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 117.29(18) . . ?
C7 C6 C10 121.22(18) . . ?
C5 C6 C10 121.48(18) . . ?
C8 C7 C6 121.41(19) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C3 121.13(19) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
N1 C9 C10 125.5(2) . . ?
N1 C9 H10 117.3 . . ?
C10 C9 H10 117.3 . . ?
C9 C10 C11 115.3(2) . . ?
C9 C10 C6 122.41(19) . . ?
C11 C10 C6 122.34(19) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H20 119.8 . . ?
C10 C11 H20 119.8 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H19 120.2 . . ?
C11 C12 H19 120.2 . . ?
N1 C13 C12 121.5(2) . . ?
N1 C13 C14 116.7(2) . . ?
C12 C13 C14 121.7(2) . . ?
N2 C14 C15 122.5(2) . . ?
N2 C14 C13 116.2(2) . . ?
C15 C14 C13 121.3(2) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H14 120.6 . . ?
C14 C15 H14 120.6 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H15 120.3 . . ?
C15 C16 H15 120.3 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H16 120.5 . . ?
C18 C17 H16 120.5 . . ?
N2 C18 C17 123.1(3) . . ?
N2 C18 H17 118.4 . . ?
C17 C18 H17 118.4 . . ?
C24 C19 C20 108.85(17) . . ?
C24 C19 P1 116.56(14) . . ?
C20 C19 P1 112.60(13) . . ?
C24 C19 H100 106.0 . . ?
C20 C19 H100 106.0 . . ?
P1 C19 H100 106.0 . . ?
C21 C20 C19 110.76(18) . . ?
C21 C20 H27A 109.5 . . ?
C19 C20 H27A 109.5 . . ?
C21 C20 H27B 109.5 . . ?
C19 C20 H27B 109.5 . . ?
H27A C20 H27B 108.1 . . ?
C22 C21 C20 112.21(19) . . ?
C22 C21 H28A 109.2 . . ?
C20 C21 H28A 109.2 . . ?
C22 C21 H28B 109.2 . . ?
C20 C21 H28B 109.2 . . ?
H28A C21 H28B 107.9 . . ?
C21 C22 C23 110.95(19) . . ?
C21 C22 H29A 109.4 . . ?
C23 C22 H29A 109.4 . . ?
C21 C22 H29B 109.4 . . ?
C23 C22 H29B 109.4 . . ?
H29A C22 H29B 108.0 . . ?
C22 C23 C24 111.68(19) . . ?
C22 C23 H30A 109.3 . . ?
C24 C23 H30A 109.3 . . ?
C22 C23 H30B 109.3 . . ?
C24 C23 H30B 109.3 . . ?
H30A C23 H30B 107.9 . . ?
C19 C24 C23 109.23(19) . . ?
C19 C24 H31A 109.8 . . ?
C23 C24 H31A 109.8 . . ?
C19 C24 H31B 109.8 . . ?
C23 C24 H31B 109.8 . . ?
H31A C24 H31B 108.3 . . ?
C30 C25 C26 109.90(16) . . ?
C30 C25 P1 115.70(14) . . ?
C26 C25 P1 110.95(13) . . ?
C30 C25 H38 106.6 . . ?
C26 C25 H38 106.6 . . ?
P1 C25 H38 106.6 . . ?
C27 C26 C25 110.32(17) . . ?
C27 C26 H32A 109.6 . . ?
C25 C26 H32A 109.6 . . ?
C27 C26 H32B 109.6 . . ?
C25 C26 H32B 109.6 . . ?
H32A C26 H32B 108.1 . . ?
C28 C27 C26 110.86(18) . . ?
C28 C27 H34A 109.5 . . ?
C26 C27 H34A 109.5 . . ?
C28 C27 H34B 109.5 . . ?
C26 C27 H34B 109.5 . . ?
H34A C27 H34B 108.1 . . ?
C27 C28 C29 110.58(18) . . ?
C27 C28 H35A 109.5 . . ?
C29 C28 H35A 109.5 . . ?
C27 C28 H35B 109.5 . . ?
C29 C28 H35B 109.5 . . ?
H35A C28 H35B 108.1 . . ?
C28 C29 C30 111.50(18) . . ?
C28 C29 H36A 109.3 . . ?
C30 C29 H36A 109.3 . . ?
C28 C29 H36B 109.3 . . ?
C30 C29 H36B 109.3 . . ?
H36A C29 H36B 108.0 . . ?
C29 C30 C25 110.72(17) . . ?
C29 C30 H37A 109.5 . . ?
C25 C30 H37A 109.5 . . ?
C29 C30 H37B 109.5 . . ?
C25 C30 H37B 109.5 . . ?
H37A C30 H37B 108.1 . . ?
C32 C31 C36 110.52(18) . . ?
C32 C31 P1 110.34(14) . . ?
C36 C31 P1 111.84(14) . . ?
C32 C31 H22 108.0 . . ?
C36 C31 H22 108.0 . . ?
P1 C31 H22 108.0 . . ?
C33 C32 C31 111.2(2) . . ?
C33 C32 H23A 109.4 . . ?
C31 C32 H23A 109.4 . . ?
C33 C32 H23B 109.4 . . ?
C31 C32 H23B 109.4 . . ?
H23A C32 H23B 108.0 . . ?
C34 C33 C32 111.5(2) . . ?
C34 C33 H24A 109.3 . . ?
C32 C33 H24A 109.3 . . ?
C34 C33 H24B 109.3 . . ?
C32 C33 H24B 109.3 . . ?
H24A C33 H24B 108.0 . . ?
C35 C34 C33 111.2(2) . . ?
C35 C34 H25A 109.4 . . ?
C33 C34 H25A 109.4 . . ?
C35 C34 H25B 109.4 . . ?
C33 C34 H25B 109.4 . . ?
H25A C34 H25B 108.0 . . ?
C34 C35 C36 112.6(2) . . ?
C34 C35 H26A 109.1 . . ?
C36 C35 H26A 109.1 . . ?
C34 C35 H26B 109.1 . . ?
C36 C35 H26B 109.1 . . ?
H26A C35 H26B 107.8 . . ?
C35 C36 C31 110.9(2) . . ?
C35 C36 H21A 109.5 . . ?
C31 C36 H21A 109.5 . . ?
C35 C36 H21B 109.5 . . ?
C31 C36 H21B 109.5 . . ?
H21A C36 H21B 108.0 . . ?
C9 N1 C13 117.6(2) . . ?
C18 N2 C14 117.3(3) . . ?
C31 P1 C25 106.12(9) . . ?
C31 P1 C19 107.18(9) . . ?
C25 P1 C19 107.04(9) . . ?
C31 P1 Au1 116.24(7) . . ?
C25 P1 Au1 110.10(6) . . ?
C19 P1 Au1 109.74(6) . . ?
C1 Au1 P1 175.42(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 177.5(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C4 C5 C6 C10 -178.7(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C10 C6 C7 C8 178.1(2) . . . . ?
C6 C7 C8 C3 0.9(4) . . . . ?
C4 C3 C8 C7 0.6(3) . . . . ?
C2 C3 C8 C7 -178.2(2) . . . . ?
N1 C9 C10 C11 -0.7(5) . . . . ?
N1 C9 C10 C6 179.1(3) . . . . ?
C7 C6 C10 C9 -178.6(3) . . . . ?
C5 C6 C10 C9 1.2(4) . . . . ?
C7 C6 C10 C11 1.2(3) . . . . ?
C5 C6 C10 C11 -179.0(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C6 C10 C11 C12 -178.3(2) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 N1 -0.9(4) . . . . ?
C11 C12 C13 C14 -177.6(2) . . . . ?
N1 C13 C14 N2 172.7(2) . . . . ?
C12 C13 C14 N2 -10.5(3) . . . . ?
N1 C13 C14 C15 -10.1(3) . . . . ?
C12 C13 C14 C15 166.7(2) . . . . ?
N2 C14 C15 C16 2.8(4) . . . . ?
C13 C14 C15 C16 -174.2(2) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 N2 1.4(6) . . . . ?
C24 C19 C20 C21 58.8(2) . . . . ?
P1 C19 C20 C21 -170.33(15) . . . . ?
C19 C20 C21 C22 -55.4(3) . . . . ?
C20 C21 C22 C23 52.8(3) . . . . ?
C21 C22 C23 C24 -54.9(3) . . . . ?
C20 C19 C24 C23 -60.4(2) . . . . ?
P1 C19 C24 C23 170.95(16) . . . . ?
C22 C23 C24 C19 59.3(3) . . . . ?
C30 C25 C26 C27 57.8(2) . . . . ?
P1 C25 C26 C27 -172.95(14) . . . . ?
C25 C26 C27 C28 -58.3(2) . . . . ?
C26 C27 C28 C29 57.0(2) . . . . ?
C27 C28 C29 C30 -56.0(2) . . . . ?
C28 C29 C30 C25 56.1(2) . . . . ?
C26 C25 C30 C29 -56.7(2) . . . . ?
P1 C25 C30 C29 176.73(14) . . . . ?
C36 C31 C32 C33 56.2(3) . . . . ?
P1 C31 C32 C33 -179.57(18) . . . . ?
C31 C32 C33 C34 -55.9(3) . . . . ?
C32 C33 C34 C35 54.4(3) . . . . ?
C33 C34 C35 C36 -54.3(3) . . . . ?
C34 C35 C36 C31 54.9(3) . . . . ?
C32 C31 C36 C35 -55.3(3) . . . . ?
P1 C31 C36 C35 -178.65(18) . . . . ?
C10 C9 N1 C13 -0.8(5) . . . . ?
C12 C13 N1 C9 1.7(4) . . . . ?
C14 C13 N1 C9 178.4(3) . . . . ?
C17 C18 N2 C14 0.4(5) . . . . ?
C15 C14 N2 C18 -2.6(4) . . . . ?
C13 C14 N2 C18 174.6(3) . . . . ?
C32 C31 P1 C25 -171.61(15) . . . . ?
C36 C31 P1 C25 -48.15(17) . . . . ?
C32 C31 P1 C19 74.28(17) . . . . ?
C36 C31 P1 C19 -162.26(15) . . . . ?
C32 C31 P1 Au1 -48.85(17) . . . . ?
C36 C31 P1 Au1 74.61(16) . . . . ?
C30 C25 P1 C31 -63.06(16) . . . . ?
C26 C25 P1 C31 170.88(14) . . . . ?
C30 C25 P1 C19 51.15(17) . . . . ?
C26 C25 P1 C19 -74.91(15) . . . . ?
C30 C25 P1 Au1 170.38(13) . . . . ?
C26 C25 P1 Au1 44.31(15) . . . . ?
C24 C19 P1 C31 31.96(18) . . . . ?
C20 C19 P1 C31 -94.86(15) . . . . ?
C24 C19 P1 C25 -81.53(17) . . . . ?
C20 C19 P1 C25 151.65(14) . . . . ?
C24 C19 P1 Au1 159.01(14) . . . . ?
C20 C19 P1 Au1 32.19(16) . . . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.074




####################################################################### 
# 
# 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_2Pb
_database_code_depnum_ccdc_archive 'CCDC 1570480'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_2Pb                 
;
PROBLEM: Check Calcd Residual Density  0.87A From      O2       1.65 eA-3
RESPONSE: The loss of crystallization solvent resulted in some local  disorder of ClO4- counterions, which could not be properly modeled. In addition, the absorption correction probably suffered from shape-anistropy of the crystal (thin plate)
;
# Added during the CSD deposition process: Tuesday 26 September 2017 02:14 PM
# end Validation Reply Form


_vrf_PLAT975_shelx               
;
PROBLEM: Check Calcd Residual Density  0.87A From      O2       1.65 eA-3  
RESPONSE: The loss of crystallization solvent resulted in some local 
disorder of ClO4- counterions, which could not be properly modeled.
In addition, the absorption correction probably suffered from
shape-anistropy of the crystal (thin plate).
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 Au Cl2 N3 O8 Pb'
_chemical_formula_sum            'C27 H20 Au Cl2 N3 O8 Pb'
_chemical_formula_weight         989.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2908(4)
_cell_length_b                   12.7994(3)
_cell_length_c                   13.1593(4)
_cell_angle_alpha                105.118(2)
_cell_angle_beta                 91.445(3)
_cell_angle_gamma                101.445(2)
_cell_volume                     1634.59(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11092
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      75.8580

_exptl_crystal_description       yellow
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    20.136
_shelx_estimated_absorpt_T_min   0.099
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_process_details   'CrysAlisPro SCALE3 ABSPACK'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3829
_diffrn_reflns_number            20703
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_full        66.990
_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             5841
_reflns_number_gt                5268
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+12.5042P] 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         5841
_refine_ls_number_parameters     380
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9986(13) 0.6117(8) 0.9246(8) 0.039(2) Uani 1 1 d . U . . .
C2 C 0.9438(15) 0.5693(9) 0.8344(9) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.8983(13) 0.5158(8) 0.7281(8) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.7772(12) 0.5285(8) 0.6847(8) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.7251 0.5729 0.7281 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7338(12) 0.4773(8) 0.5801(8) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.6537 0.4889 0.5517 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8068(11) 0.4079(7) 0.5150(8) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.9243(11) 0.3977(7) 0.5592(8) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.9763 0.3528 0.5164 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9703(12) 0.4499(8) 0.6629(9) 0.037(2) Uani 1 1 d . . . . .
H8 H 1.0524 0.4403 0.6898 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8431(8) 0.3079(7) 0.3331(7) 0.0234(18) Uani 1 1 d . . . . .
H9 H 0.9336 0.3188 0.3578 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7580(10) 0.3499(7) 0.4033(7) 0.0241(18) Uani 1 1 d . . . . .
C11 C 0.6248(9) 0.3308(8) 0.3643(8) 0.0275(19) Uani 1 1 d . . . . .
H11 H 0.5607 0.3555 0.4102 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5868(9) 0.2765(8) 0.2600(8) 0.0271(19) Uani 1 1 d . . . . .
H12 H 0.4971 0.2660 0.2335 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6796(8) 0.2367(7) 0.1924(7) 0.0202(17) Uani 1 1 d . . . . .
C14 C 0.6468(8) 0.1767(7) 0.0811(7) 0.0209(17) Uani 1 1 d . . . . .
C15 C 0.5215(9) 0.1646(9) 0.0288(8) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.4545 0.1968 0.0652 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4972(10) 0.1049(11) -0.0767(9) 0.042(2) Uani 1 1 d . U . . .
H16 H 0.4136 0.0969 -0.1134 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5947(10) 0.0572(10) -0.1282(8) 0.036(2) Uani 1 1 d . U . . .
H17 H 0.5785 0.0136 -0.1996 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7167(9) 0.0745(8) -0.0732(7) 0.0263(19) Uani 1 1 d . . . . .
H18 H 0.7849 0.0432 -0.1088 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1663(12) 0.7418(8) 1.2155(8) 0.037(2) Uani 1 1 d . U . . .
C20 C 1.2587(12) 0.8341(8) 1.4046(8) 0.035(2) Uani 1 1 d . . . . .
C21 C 1.1671(11) 0.8777(8) 1.4712(7) 0.032(2) Uani 1 1 d . . . . .
C22 C 1.2101(10) 0.9276(8) 1.5762(8) 0.031(2) Uani 1 1 d . . . . .
H22 H 1.1506 0.9566 1.6244 0.037 Uiso 1 1 calc R U . . .
C23 C 1.3413(11) 0.9348(9) 1.6106(8) 0.034(2) Uani 1 1 d . . . . .
H23 H 1.3702 0.9712 1.6826 0.041 Uiso 1 1 calc R U . . .
C24 C 1.4308(12) 0.8922(9) 1.5460(9) 0.039(2) Uani 1 1 d . . . . .
H24 H 1.5193 0.8978 1.5727 0.047 Uiso 1 1 calc R U . . .
C25 C 1.3891(12) 0.8397(9) 1.4386(9) 0.041(3) Uani 1 1 d . . . . .
C26 C 1.0255(12) 0.8681(9) 1.4317(9) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.9734 0.8907 1.4918 0.060 Uiso 1 1 calc R U . . .
H26B H 0.9873 0.7911 1.3927 0.060 Uiso 1 1 calc R U . . .
H26C H 1.0235 0.9161 1.3849 0.060 Uiso 1 1 calc R U . . .
C27 C 1.4822(16) 0.7891(12) 1.3663(13) 0.060(4) Uani 1 1 d . . . . .
H27A H 1.5690 0.8018 1.4049 0.090 Uiso 1 1 calc R U . . .
H27B H 1.4466 0.7092 1.3390 0.090 Uiso 1 1 calc R U . . .
H27C H 1.4922 0.8228 1.3074 0.090 Uiso 1 1 calc R U . . .
N1 N 0.8067(7) 0.2523(6) 0.2311(6) 0.0212(15) Uani 1 1 d . . . . .
N2 N 0.7432(7) 0.1334(6) 0.0282(6) 0.0227(15) Uani 1 1 d . . . . .
N3 N 1.2134(10) 0.7826(7) 1.2985(7) 0.037(2) Uani 1 1 d . . . . .
O1 O 1.1810(7) 0.9983(6) 0.8331(6) 0.0327(15) Uani 1 1 d . . . . .
O2 O 0.9987(8) 0.9388(8) 1.0901(7) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.7881(7) 0.8299(6) 1.0381(7) 0.0418(18) Uani 1 1 d . . . . .
O4 O 0.8812(15) 0.8535(10) 1.2090(8) 0.085(4) Uani 1 1 d . . . . .
O5 O 0.7026(7) 0.7408(6) 0.6072(6) 0.0374(16) Uani 1 1 d . . . . .
O6 O 0.7744(8) 0.9336(6) 0.6804(6) 0.0376(16) Uani 1 1 d . . . . .
O7 O 0.7455(6) 0.8146(6) 0.7910(5) 0.0303(14) Uani 1 1 d . . . . .
O8 O 0.9225(6) 0.8158(6) 0.6844(5) 0.0333(15) Uani 1 1 d . . . . .
Cl1 Cl 0.8702(2) 0.90216(18) 1.12690(17) 0.0269(4) Uani 1 1 d . . . . .
Cl2 Cl 0.78515(19) 0.82655(17) 0.68972(16) 0.0218(4) Uani 1 1 d . . . . .
Au1 Au 1.07917(6) 0.67326(3) 1.07068(3) 0.04420(18) Uani 1 1 d . . . . .
Pb1 Pb 1.03028(3) 0.82191(2) 0.88194(2) 0.01883(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.237(16) . ?
C1 Au1 1.968(11) . ?
C1 Pb1 2.848(10) . ?
C2 C3 1.409(15) . ?
C3 C8 1.377(16) . ?
C3 C4 1.414(17) . ?
C4 C5 1.381(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(14) . ?
C6 C10 1.486(13) . ?
C7 C8 1.378(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N1 1.348(11) . ?
C9 C10 1.371(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(14) . ?
C11 C12 1.374(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(13) . ?
C12 H12 0.9500 . ?
C13 N1 1.349(11) . ?
C13 C14 1.461(12) . ?
C14 N2 1.353(11) . ?
C14 C15 1.406(12) . ?
C15 C16 1.389(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(13) . ?
C17 H17 0.9500 . ?
C18 N2 1.340(12) . ?
C18 H18 0.9500 . ?
C19 N3 1.130(14) . ?
C19 Au1 1.983(10) . ?
C20 C25 1.387(17) . ?
C20 C21 1.400(16) . ?
C20 N3 1.403(13) . ?
C21 C22 1.382(14) . ?
C21 C26 1.506(15) . ?
C22 C23 1.391(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(17) . ?
C24 H24 0.9500 . ?
C25 C27 1.487(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 Pb1 2.440(7) 2_766 ?
N2 Pb1 2.478(7) 2_766 ?
O1 Cl1 1.452(7) 2_777 ?
O1 Pb1 2.709(7) . ?
O2 Cl1 1.452(8) . ?
O3 Cl1 1.418(8) . ?
O4 Cl1 1.394(10) . ?
O5 Cl2 1.438(7) . ?
O6 Cl2 1.432(7) . ?
O7 Cl2 1.441(7) . ?
O8 Cl2 1.448(6) . ?
Cl1 O1 1.452(7) 2_777 ?
Pb1 N1 2.440(7) 2_766 ?
Pb1 N2 2.478(7) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Au1 177.0(11) . . ?
C2 C1 Pb1 88.1(7) . . ?
Au1 C1 Pb1 94.3(4) . . ?
C1 C2 C3 171.8(16) . . ?
C8 C3 C2 121.3(12) . . ?
C8 C3 C4 117.8(9) . . ?
C2 C3 C4 120.9(11) . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.0(9) . . ?
C7 C6 C10 122.1(9) . . ?
C5 C6 C10 120.9(9) . . ?
C6 C7 C8 122.9(10) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C3 C8 C7 120.7(11) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C10 124.2(8) . . ?
N1 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C9 C10 C11 116.3(8) . . ?
C9 C10 C6 120.4(9) . . ?
C11 C10 C6 123.3(9) . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.5(9) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N1 C13 C12 119.1(8) . . ?
N1 C13 C14 117.1(7) . . ?
C12 C13 C14 123.8(8) . . ?
N2 C14 C15 120.2(8) . . ?
N2 C14 C13 117.2(7) . . ?
C15 C14 C13 122.5(8) . . ?
C16 C15 C14 119.1(9) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.2(10) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C17 123.0(9) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N3 C19 Au1 178.1(11) . . ?
C25 C20 C21 123.4(10) . . ?
C25 C20 N3 119.6(11) . . ?
C21 C20 N3 117.0(10) . . ?
C22 C21 C20 117.6(10) . . ?
C22 C21 C26 120.6(10) . . ?
C20 C21 C26 121.8(9) . . ?
C21 C22 C23 119.3(10) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 123.2(10) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 118.6(11) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C20 C25 C24 117.8(11) . . ?
C20 C25 C27 121.8(12) . . ?
C24 C25 C27 120.4(12) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C9 N1 C13 119.8(8) . . ?
C9 N1 Pb1 120.0(6) . 2_766 ?
C13 N1 Pb1 120.3(6) . 2_766 ?
C18 N2 C14 119.5(7) . . ?
C18 N2 Pb1 121.7(6) . 2_766 ?
C14 N2 Pb1 118.6(6) . 2_766 ?
C19 N3 C20 174.1(13) . . ?
Cl1 O1 Pb1 111.5(4) 2_777 . ?
O4 Cl1 O3 112.9(7) . . ?
O4 Cl1 O1 108.4(6) . 2_777 ?
O3 Cl1 O1 110.5(4) . 2_777 ?
O4 Cl1 O2 112.0(8) . . ?
O3 Cl1 O2 107.2(5) . . ?
O1 Cl1 O2 105.6(5) 2_777 . ?
O6 Cl2 O5 110.6(5) . . ?
O6 Cl2 O7 109.8(4) . . ?
O5 Cl2 O7 109.5(4) . . ?
O6 Cl2 O8 109.7(5) . . ?
O5 Cl2 O8 110.0(4) . . ?
O7 Cl2 O8 107.3(4) . . ?
C1 Au1 C19 177.0(5) . . ?
N1 Pb1 N2 66.5(2) 2_766 2_766 ?
N1 Pb1 O1 74.6(2) 2_766 . ?
N2 Pb1 O1 69.8(2) 2_766 . ?
N1 Pb1 C1 81.2(3) 2_766 . ?
N2 Pb1 C1 87.0(3) 2_766 . ?
O1 Pb1 C1 151.5(3) . . ?

_refine_diff_density_max         5.710
_refine_diff_density_min         -4.338
_refine_diff_density_rms         0.292




####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1570479'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-11-03 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         'C27 H20 Au N3'
_chemical_formula_sum            'C27 H20 Au N3'
_chemical_formula_weight         583.43

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'
Au Au -2.0133 8.8022 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   15.9964(17)
_cell_length_b                   7.9167(9)
_cell_length_c                   34.774(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4403.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      30.62

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.841
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    6.700
_shelx_estimated_absorpt_T_min   0.071
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            35585
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.547
_diffrn_reflns_theta_max         31.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12251
_reflns_number_gt                8685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.999

_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.7707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.048(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12251
_refine_ls_number_parameters     562
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.7022(6) 1.3936(12) 0.9020(4) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.7664(7) 1.3937(12) 0.9209(4) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.8410(6) 1.4035(12) 0.9442(4) 0.053(3) Uani 1 1 d . . . . .
C4 C 0.9185(5) 1.3455(12) 0.9314(3) 0.043(2) Uani 1 1 d . . . . .
H221 H 0.9234 1.2991 0.9063 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9878(6) 1.3550(11) 0.9547(3) 0.043(2) Uani 1 1 d . . . . .
H222 H 1.0399 1.3145 0.9454 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9837(7) 1.4231(11) 0.9921(3) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.9052(9) 1.4821(15) 1.0046(4) 0.060(4) Uani 1 1 d . . . . .
H224 H 0.8999 1.5288 1.0296 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8362(8) 1.4731(17) 0.9811(4) 0.063(4) Uani 1 1 d . . . . .
H251 H 0.7842 1.5151 0.9901 0.076 Uiso 1 1 calc R U . . .
C9 C 1.0634(9) 1.5522(13) 1.0469(3) 0.063(4) Uani 1 1 d . . . . .
H225 H 1.0190 1.6305 1.0501 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0565(7) 1.4311(10) 1.0174(2) 0.039(2) Uani 1 1 d . . . . .
C11 C 1.1242(6) 1.3208(11) 1.0147(3) 0.0389(19) Uani 1 1 d . . . . .
H230 H 1.1239 1.2369 0.9951 0.047 Uiso 1 1 calc R U . . .
C12 C 1.1891(6) 1.3293(10) 1.0384(2) 0.0362(18) Uani 1 1 d . . . . .
H228 H 1.2339 1.2516 1.0357 0.043 Uiso 1 1 calc R U . . .
C13 C 1.1918(7) 1.4515(11) 1.0672(2) 0.044(2) Uani 1 1 d . . . . .
C14 C 1.2656(8) 1.4670(12) 1.0925(2) 0.049(3) Uani 1 1 d . . . . .
C15 C 1.2706(10) 1.6028(13) 1.1170(3) 0.072(4) Uani 1 1 d . . . . .
H231 H 1.2268 1.6837 1.1183 0.087 Uiso 1 1 calc R U . . .
C16 C 1.3409(14) 1.6184(18) 1.1395(4) 0.108(6) Uani 1 1 d . . . . .
H258 H 1.3477 1.7158 1.1551 0.129 Uiso 1 1 calc R U . . .
C17 C 1.3999(11) 1.4981(19) 1.1397(4) 0.084(5) Uani 1 1 d . . . . .
H259 H 1.4466 1.5065 1.1565 0.101 Uiso 1 1 calc R U . . .
C18 C 1.3920(7) 1.3625(15) 1.1153(3) 0.059(3) Uani 1 1 d . . . . .
H267 H 1.4347 1.2791 1.1149 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5095(7) 1.4359(13) 0.8331(4) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.3881(7) 1.4656(12) 0.7862(3) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.3100(6) 1.3978(11) 0.7989(4) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.2454(7) 1.4143(12) 0.7718(4) 0.053(3) Uani 1 1 d . . . . .
H176 H 0.1918 1.3695 0.7776 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2573(9) 1.4923(14) 0.7374(4) 0.064(4) Uani 1 1 d . . . . .
H186 H 0.2120 1.5002 0.7198 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3342(8) 1.5607(13) 0.7273(4) 0.057(3) Uani 1 1 d . . . . .
H210 H 0.3407 1.6170 0.7034 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4023(6) 1.5468(12) 0.7525(3) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4857(7) 1.6159(13) 0.7414(4) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.4822 1.6691 0.7160 0.073 Uiso 1 1 d R U . . .
H21B H 0.5257 1.5221 0.7404 0.073 Uiso 1 1 d R U . . .
H21C H 0.5045 1.6993 0.7603 0.073 Uiso 1 1 d R U . . .
C27 C 0.3001(7) 1.3140(13) 0.8368(4) 0.064(3) Uani 1 1 d . . . . .
H21G H 0.3435 1.2277 0.8398 0.096 Uiso 1 1 calc R U . . .
H21H H 0.2449 1.2609 0.8382 0.096 Uiso 1 1 calc R U . . .
H21I H 0.3055 1.3982 0.8573 0.096 Uiso 1 1 calc R U . . .
C28 C 1.0456(5) 1.0948(11) 0.8623(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.9836(6) 1.0955(11) 0.8428(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.9096(5) 1.0897(10) 0.8196(3) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.9122(7) 1.0158(12) 0.7833(3) 0.041(2) Uani 1 1 d . . . . .
H194 H 0.9632 0.9696 0.7741 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8417(7) 1.0086(12) 0.7606(3) 0.042(2) Uani 1 1 d . . . . .
H203 H 0.8455 0.9589 0.7358 0.050 Uiso 1 1 calc R U . . .
C33 C 0.7652(6) 1.0719(10) 0.7729(3) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.7619(5) 1.1423(11) 0.8098(3) 0.0359(18) Uani 1 1 d . . . . .
H197 H 0.7101 1.1840 0.8192 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8324(5) 1.1529(11) 0.8329(3) 0.041(2) Uani 1 1 d . . . . .
H196 H 0.8286 1.2026 0.8577 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6271(5) 1.1850(10) 0.7500(3) 0.0354(18) Uani 1 1 d . . . . .
H208 H 0.6312 1.2688 0.7694 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6917(5) 1.0657(9) 0.7473(3) 0.0343(18) Uani 1 1 d . . . . .
C38 C 0.6823(6) 0.9441(10) 0.7191(3) 0.041(2) Uani 1 1 d . . . . .
H204 H 0.7239 0.8598 0.7160 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6130(6) 0.9439(11) 0.6956(3) 0.041(2) Uani 1 1 d . . . . .
H205 H 0.6066 0.8592 0.6764 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5525(5) 1.0690(9) 0.7000(3) 0.0354(19) Uani 1 1 d . . . . .
C41 C 0.4774(5) 1.0747(10) 0.6749(2) 0.0326(17) Uani 1 1 d . . . . .
C42 C 0.4246(5) 1.2125(12) 0.6760(3) 0.046(2) Uani 1 1 d . . . . .
H236 H 0.4362 1.3053 0.6925 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3544(6) 1.2135(13) 0.6526(3) 0.052(2) Uani 1 1 d . . . . .
H242 H 0.3182 1.3086 0.6522 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3383(8) 1.0763(13) 0.6305(4) 0.059(3) Uani 1 1 d . . . . .
H241 H 0.2890 1.0705 0.6153 0.070 Uiso 1 1 calc R U . . .
C45 C 0.3957(10) 0.9441(15) 0.6306(4) 0.080(4) Uani 1 1 d . . . . .
H240 H 0.3864 0.8515 0.6138 0.096 Uiso 1 1 calc R U . . .
C46 C 1.2385(6) 1.0596(13) 0.9312(3) 0.047(2) Uani 1 1 d . . . . .
C47 C 1.3568(6) 1.0332(13) 0.9810(3) 0.043(2) Uani 1 1 d . . . . .
C48 C 1.4355(6) 1.0976(11) 0.9714(4) 0.055(3) Uani 1 1 d . . . . .
C49 C 1.4974(7) 1.0791(14) 0.9987(5) 0.071(4) Uani 1 1 d . . . . .
H248 H 1.5519 1.1205 0.9934 0.085 Uiso 1 1 calc R U . . .
C50 C 1.4819(10) 1.0023(16) 1.0331(5) 0.079(5) Uani 1 1 d . . . . .
H246 H 1.5264 0.9892 1.0510 0.094 Uiso 1 1 calc R U . . .
C51 C 1.4039(9) 0.9436(15) 1.0425(4) 0.067(3) Uani 1 1 d . . . . .
H247 H 1.3941 0.8950 1.0671 0.081 Uiso 1 1 calc R U . . .
C52 C 1.3386(7) 0.9559(14) 1.0156(4) 0.052(3) Uani 1 1 d . . . . .
C53 C 1.2522(8) 0.8874(16) 1.0245(4) 0.067(3) Uani 1 1 d . . . . .
H24A H 1.2518 0.8380 1.0504 0.080 Uiso 1 1 d R U . . .
H24B H 1.2127 0.9818 1.0235 0.080 Uiso 1 1 d R U . . .
H24C H 1.2359 0.8014 1.0057 0.080 Uiso 1 1 d R U . . .
C54 C 1.4494(7) 1.1776(15) 0.9332(4) 0.072(4) Uani 1 1 d . . . . .
H25A H 1.4077 1.2664 0.9291 0.108 Uiso 1 1 calc R U . . .
H25B H 1.4442 1.0920 0.9130 0.108 Uiso 1 1 calc R U . . .
H25C H 1.5056 1.2270 0.9324 0.108 Uiso 1 1 calc R U . . .
Au2 Au 1.14417(2) 1.07866(4) 0.89644(2) 0.04588(10) Uani 1 1 d . . . . .
Au1 Au 0.60477(2) 1.41265(5) 0.86840(2) 0.05750(13) Uani 1 1 d . . . . .
N1 N 1.1300(8) 1.5636(11) 1.0710(2) 0.070(3) Uani 1 1 d . . . . .
N2 N 1.3254(5) 1.3439(11) 1.0917(2) 0.053(2) Uani 1 1 d . . . . .
N4 N 0.5603(4) 1.1885(8) 0.7269(2) 0.0372(16) Uani 1 1 d . . . . .
N3 N 0.4548(5) 1.4497(10) 0.8128(3) 0.047(2) Uani 1 1 d . . . . .
N5 N 0.4636(6) 0.9408(9) 0.6533(3) 0.056(2) Uani 1 1 d . . . . .
N6 N 1.2917(5) 1.0487(11) 0.9545(3) 0.046(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.218(16) . ?
C1 Au1 1.955(12) . ?
C2 C3 1.445(17) . ?
C3 C4 1.394(13) . ?
C3 C8 1.398(19) . ?
C4 C5 1.377(14) . ?
C4 H221 0.9500 . ?
C5 C6 1.408(14) . ?
C5 H222 0.9500 . ?
C6 C7 1.407(16) . ?
C6 C10 1.463(16) . ?
C7 C8 1.38(2) . ?
C7 H224 0.9500 . ?
C8 H251 0.9500 . ?
C9 N1 1.360(17) . ?
C9 C10 1.407(13) . ?
C9 H225 0.9500 . ?
C10 C11 1.395(13) . ?
C11 C12 1.328(13) . ?
C11 H230 0.9500 . ?
C12 C13 1.393(12) . ?
C12 H228 0.9500 . ?
C13 N1 1.336(14) . ?
C13 C14 1.476(16) . ?
C14 N2 1.366(13) . ?
C14 C15 1.374(15) . ?
C15 C16 1.37(2) . ?
C15 H231 0.9500 . ?
C16 C17 1.34(2) . ?
C16 H258 0.9500 . ?
C17 C18 1.374(19) . ?
C17 H259 0.9500 . ?
C18 N2 1.352(14) . ?
C18 H267 0.9500 . ?
C19 N3 1.130(15) . ?
C19 Au1 1.966(13) . ?
C20 C25 1.356(16) . ?
C20 N3 1.417(15) . ?
C20 C21 1.430(15) . ?
C21 C22 1.406(17) . ?
C21 C27 1.482(17) . ?
C22 C23 1.361(19) . ?
C22 H176 0.9500 . ?
C23 C24 1.389(18) . ?
C23 H186 0.9500 . ?
C24 C25 1.401(16) . ?
C24 H210 0.9500 . ?
C25 C26 1.493(15) . ?
C26 H21A 0.9801 . ?
C26 H21B 0.9808 . ?
C26 H21C 0.9789 . ?
C27 H21G 0.9800 . ?
C27 H21H 0.9800 . ?
C27 H21I 0.9800 . ?
C28 C29 1.201(14) . ?
C28 Au2 1.978(10) . ?
C29 C30 1.433(13) . ?
C30 C31 1.390(16) . ?
C30 C35 1.412(12) . ?
C31 C32 1.378(16) . ?
C31 H194 0.9500 . ?
C32 C33 1.390(14) . ?
C32 H203 0.9500 . ?
C33 C34 1.398(14) . ?
C33 C37 1.477(13) . ?
C34 C35 1.388(12) . ?
C34 H197 0.9500 . ?
C35 H196 0.9500 . ?
C36 N4 1.336(11) . ?
C36 C37 1.402(11) . ?
C36 H208 0.9500 . ?
C37 C38 1.381(13) . ?
C38 C39 1.378(14) . ?
C38 H204 0.9500 . ?
C39 C40 1.393(12) . ?
C39 H205 0.9500 . ?
C40 N4 1.337(11) . ?
C40 C41 1.485(13) . ?
C41 N5 1.318(11) . ?
C41 C42 1.381(11) . ?
C42 C43 1.385(13) . ?
C42 H236 0.9500 . ?
C43 C44 1.357(14) . ?
C43 H242 0.9500 . ?
C44 C45 1.393(18) . ?
C44 H241 0.9500 . ?
C45 N5 1.342(16) . ?
C45 H240 0.9500 . ?
C46 N6 1.178(13) . ?
C46 Au2 1.939(11) . ?
C47 C52 1.382(17) . ?
C47 N6 1.397(14) . ?
C47 C48 1.397(15) . ?
C48 C49 1.379(18) . ?
C48 C54 1.489(18) . ?
C49 C50 1.37(2) . ?
C49 H248 0.9500 . ?
C50 C51 1.37(2) . ?
C50 H246 0.9500 . ?
C51 C52 1.407(17) . ?
C51 H247 0.9500 . ?
C52 C53 1.517(18) . ?
C53 H24A 0.9819 . ?
C53 H24B 0.9792 . ?
C53 H24C 0.9793 . ?
C54 H25A 0.9800 . ?
C54 H25B 0.9800 . ?
C54 H25C 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
C2 C1 Au1 173.9(9) . . ?
C1 C2 C3 176.6(12) . . ?
C4 C3 C8 118.2(11) . . ?
C4 C3 C2 122.5(11) . . ?
C8 C3 C2 119.3(10) . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H221 119.7 . . ?
C3 C4 H221 119.7 . . ?
C4 C5 C6 121.9(9) . . ?
C4 C5 H222 119.1 . . ?
C6 C5 H222 119.1 . . ?
C7 C6 C5 117.0(11) . . ?
C7 C6 C10 120.6(10) . . ?
C5 C6 C10 122.4(9) . . ?
C8 C7 C6 121.0(12) . . ?
C8 C7 H224 119.5 . . ?
C6 C7 H224 119.5 . . ?
C7 C8 C3 121.4(11) . . ?
C7 C8 H251 119.3 . . ?
C3 C8 H251 119.3 . . ?
N1 C9 C10 123.8(11) . . ?
N1 C9 H225 118.1 . . ?
C10 C9 H225 118.1 . . ?
C11 C10 C9 114.6(10) . . ?
C11 C10 C6 123.3(8) . . ?
C9 C10 C6 122.1(10) . . ?
C12 C11 C10 122.1(8) . . ?
C12 C11 H230 118.9 . . ?
C10 C11 H230 118.9 . . ?
C11 C12 C13 120.5(9) . . ?
C11 C12 H228 119.8 . . ?
C13 C12 H228 119.8 . . ?
N1 C13 C12 120.7(10) . . ?
N1 C13 C14 118.4(9) . . ?
C12 C13 C14 120.8(9) . . ?
N2 C14 C15 121.9(11) . . ?
N2 C14 C13 119.2(9) . . ?
C15 C14 C13 118.8(11) . . ?
C14 C15 C16 118.1(13) . . ?
C14 C15 H231 121.0 . . ?
C16 C15 H231 121.0 . . ?
C17 C16 C15 121.0(14) . . ?
C17 C16 H258 119.5 . . ?
C15 C16 H258 119.5 . . ?
C16 C17 C18 119.1(15) . . ?
C16 C17 H259 120.5 . . ?
C18 C17 H259 120.5 . . ?
N2 C18 C17 122.1(12) . . ?
N2 C18 H267 118.9 . . ?
C17 C18 H267 118.9 . . ?
N3 C19 Au1 179.8(12) . . ?
C25 C20 N3 118.7(10) . . ?
C25 C20 C21 126.3(11) . . ?
N3 C20 C21 115.0(10) . . ?
C22 C21 C20 113.5(11) . . ?
C22 C21 C27 124.0(10) . . ?
C20 C21 C27 122.4(11) . . ?
C23 C22 C21 122.0(11) . . ?
C23 C22 H176 119.0 . . ?
C21 C22 H176 119.0 . . ?
C22 C23 C24 121.5(13) . . ?
C22 C23 H186 119.2 . . ?
C24 C23 H186 119.2 . . ?
C23 C24 C25 120.1(12) . . ?
C23 C24 H210 120.0 . . ?
C25 C24 H210 120.0 . . ?
C20 C25 C24 116.5(11) . . ?
C20 C25 C26 123.2(11) . . ?
C24 C25 C26 120.3(11) . . ?
C25 C26 H21A 109.9 . . ?
C25 C26 H21B 108.3 . . ?
H21A C26 H21B 109.3 . . ?
C25 C26 H21C 110.4 . . ?
H21A C26 H21C 109.4 . . ?
H21B C26 H21C 109.5 . . ?
C21 C27 H21G 109.5 . . ?
C21 C27 H21H 109.5 . . ?
H21G C27 H21H 109.5 . . ?
C21 C27 H21I 109.5 . . ?
H21G C27 H21I 109.5 . . ?
H21H C27 H21I 109.5 . . ?
C29 C28 Au2 175.6(8) . . ?
C28 C29 C30 177.9(10) . . ?
C31 C30 C35 118.2(9) . . ?
C31 C30 C29 119.9(9) . . ?
C35 C30 C29 121.8(10) . . ?
C32 C31 C30 120.8(10) . . ?
C32 C31 H194 119.6 . . ?
C30 C31 H194 119.6 . . ?
C31 C32 C33 121.9(11) . . ?
C31 C32 H203 119.0 . . ?
C33 C32 H203 119.0 . . ?
C32 C33 C34 117.4(9) . . ?
C32 C33 C37 120.2(10) . . ?
C34 C33 C37 122.4(8) . . ?
C35 C34 C33 121.7(8) . . ?
C35 C34 H197 119.2 . . ?
C33 C34 H197 119.2 . . ?
C34 C35 C30 119.9(9) . . ?
C34 C35 H196 120.0 . . ?
C30 C35 H196 120.0 . . ?
N4 C36 C37 124.4(8) . . ?
N4 C36 H208 117.8 . . ?
C37 C36 H208 117.8 . . ?
C38 C37 C36 115.8(8) . . ?
C38 C37 C33 122.6(8) . . ?
C36 C37 C33 121.6(8) . . ?
C39 C38 C37 120.7(8) . . ?
C39 C38 H204 119.6 . . ?
C37 C38 H204 119.6 . . ?
C38 C39 C40 119.4(9) . . ?
C38 C39 H205 120.3 . . ?
C40 C39 H205 120.3 . . ?
N4 C40 C39 121.1(9) . . ?
N4 C40 C41 117.7(7) . . ?
C39 C40 C41 121.2(8) . . ?
N5 C41 C42 123.2(9) . . ?
N5 C41 C40 116.5(8) . . ?
C42 C41 C40 120.2(7) . . ?
C41 C42 C43 119.0(8) . . ?
C41 C42 H236 120.5 . . ?
C43 C42 H236 120.5 . . ?
C44 C43 C42 118.9(10) . . ?
C44 C43 H242 120.6 . . ?
C42 C43 H242 120.6 . . ?
C43 C44 C45 118.3(11) . . ?
C43 C44 H241 120.8 . . ?
C45 C44 H241 120.8 . . ?
N5 C45 C44 123.4(11) . . ?
N5 C45 H240 118.3 . . ?
C44 C45 H240 118.3 . . ?
N6 C46 Au2 175.2(8) . . ?
C52 C47 N6 117.1(10) . . ?
C52 C47 C48 124.0(11) . . ?
N6 C47 C48 118.8(11) . . ?
C49 C48 C47 116.4(13) . . ?
C49 C48 C54 123.4(11) . . ?
C47 C48 C54 120.2(11) . . ?
C50 C49 C48 121.3(12) . . ?
C50 C49 H248 119.3 . . ?
C48 C49 H248 119.3 . . ?
C49 C50 C51 121.6(13) . . ?
C49 C50 H246 119.2 . . ?
C51 C50 H246 119.2 . . ?
C50 C51 C52 119.6(14) . . ?
C50 C51 H247 120.2 . . ?
C52 C51 H247 120.2 . . ?
C47 C52 C51 116.9(12) . . ?
C47 C52 C53 121.9(11) . . ?
C51 C52 C53 121.1(13) . . ?
C52 C53 H24A 109.6 . . ?
C52 C53 H24B 107.9 . . ?
H24A C53 H24B 109.4 . . ?
C52 C53 H24C 110.8 . . ?
H24A C53 H24C 109.5 . . ?
H24B C53 H24C 109.6 . . ?
C48 C54 H25A 109.5 . . ?
C48 C54 H25B 109.5 . . ?
H25A C54 H25B 109.5 . . ?
C48 C54 H25C 109.5 . . ?
H25A C54 H25C 109.5 . . ?
H25B C54 H25C 109.5 . . ?
C46 Au2 C28 178.1(4) . . ?
C1 Au1 C19 177.8(5) . . ?
C13 N1 C9 118.3(9) . . ?
C18 N2 C14 117.6(10) . . ?
C36 N4 C40 118.6(7) . . ?
C19 N3 C20 177.9(11) . . ?
C41 N5 C45 117.1(9) . . ?
C46 N6 C47 177.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 0.8(14) . . . . ?
C2 C3 C4 C5 -179.0(9) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
C4 C5 C6 C7 -0.2(14) . . . . ?
C4 C5 C6 C10 178.9(9) . . . . ?
C5 C6 C7 C8 -0.1(16) . . . . ?
C10 C6 C7 C8 -179.2(10) . . . . ?
C6 C7 C8 C3 0.8(18) . . . . ?
C4 C3 C8 C7 -1.2(16) . . . . ?
C2 C3 C8 C7 178.7(10) . . . . ?
N1 C9 C10 C11 0.0(15) . . . . ?
N1 C9 C10 C6 180.0(10) . . . . ?
C7 C6 C10 C11 153.2(9) . . . . ?
C5 C6 C10 C11 -25.9(13) . . . . ?
C7 C6 C10 C9 -26.8(14) . . . . ?
C5 C6 C10 C9 154.2(10) . . . . ?
C9 C10 C11 C12 0.9(13) . . . . ?
C6 C10 C11 C12 -179.0(8) . . . . ?
C10 C11 C12 C13 -0.4(14) . . . . ?
C11 C12 C13 N1 -1.1(14) . . . . ?
C11 C12 C13 C14 -177.0(8) . . . . ?
N1 C13 C14 N2 173.4(9) . . . . ?
C12 C13 C14 N2 -10.6(13) . . . . ?
N1 C13 C14 C15 -4.7(15) . . . . ?
C12 C13 C14 C15 171.3(10) . . . . ?
N2 C14 C15 C16 4.0(19) . . . . ?
C13 C14 C15 C16 -178.0(11) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 N2 -1.8(19) . . . . ?
C25 C20 C21 C22 3.1(13) . . . . ?
N3 C20 C21 C22 -179.5(8) . . . . ?
C25 C20 C21 C27 -178.6(9) . . . . ?
N3 C20 C21 C27 -1.2(13) . . . . ?
C20 C21 C22 C23 -1.8(13) . . . . ?
C27 C21 C22 C23 180.0(9) . . . . ?
C21 C22 C23 C24 -0.3(15) . . . . ?
C22 C23 C24 C25 1.5(15) . . . . ?
N3 C20 C25 C24 -179.4(8) . . . . ?
C21 C20 C25 C24 -2.1(14) . . . . ?
N3 C20 C25 C26 2.0(13) . . . . ?
C21 C20 C25 C26 179.3(9) . . . . ?
C23 C24 C25 C20 -0.4(14) . . . . ?
C23 C24 C25 C26 178.3(9) . . . . ?
C35 C30 C31 C32 1.8(13) . . . . ?
C29 C30 C31 C32 179.8(9) . . . . ?
C30 C31 C32 C33 -1.0(15) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C31 C32 C33 C37 178.4(8) . . . . ?
C32 C33 C34 C35 1.5(13) . . . . ?
C37 C33 C34 C35 -177.5(8) . . . . ?
C33 C34 C35 C30 -0.8(13) . . . . ?
C31 C30 C35 C34 -0.9(12) . . . . ?
C29 C30 C35 C34 -178.9(8) . . . . ?
N4 C36 C37 C38 -1.3(13) . . . . ?
N4 C36 C37 C33 178.1(8) . . . . ?
C32 C33 C37 C38 27.8(13) . . . . ?
C34 C33 C37 C38 -153.2(9) . . . . ?
C32 C33 C37 C36 -151.6(9) . . . . ?
C34 C33 C37 C36 27.4(12) . . . . ?
C36 C37 C38 C39 0.1(13) . . . . ?
C33 C37 C38 C39 -179.3(9) . . . . ?
C37 C38 C39 C40 0.7(15) . . . . ?
C38 C39 C40 N4 -0.4(14) . . . . ?
C38 C39 C40 C41 179.3(8) . . . . ?
N4 C40 C41 N5 -168.6(8) . . . . ?
C39 C40 C41 N5 11.7(13) . . . . ?
N4 C40 C41 C42 9.2(12) . . . . ?
C39 C40 C41 C42 -170.5(9) . . . . ?
N5 C41 C42 C43 -1.5(15) . . . . ?
C40 C41 C42 C43 -179.2(9) . . . . ?
C41 C42 C43 C44 2.3(16) . . . . ?
C42 C43 C44 C45 -3.5(18) . . . . ?
C43 C44 C45 N5 4(2) . . . . ?
C52 C47 C48 C49 0.8(14) . . . . ?
N6 C47 C48 C49 179.9(8) . . . . ?
C52 C47 C48 C54 179.5(10) . . . . ?
N6 C47 C48 C54 -1.4(13) . . . . ?
C47 C48 C49 C50 -0.3(15) . . . . ?
C54 C48 C49 C50 -178.9(11) . . . . ?
C48 C49 C50 C51 -1.5(18) . . . . ?
C49 C50 C51 C52 2.7(18) . . . . ?
N6 C47 C52 C51 -178.7(9) . . . . ?
C48 C47 C52 C51 0.4(15) . . . . ?
N6 C47 C52 C53 1.1(14) . . . . ?
C48 C47 C52 C53 -179.8(10) . . . . ?
C50 C51 C52 C47 -2.1(16) . . . . ?
C50 C51 C52 C53 178.1(10) . . . . ?
C12 C13 N1 C9 1.9(15) . . . . ?
C14 C13 N1 C9 177.9(9) . . . . ?
C10 C9 N1 C13 -1.4(17) . . . . ?
C17 C18 N2 C14 0.9(15) . . . . ?
C15 C14 N2 C18 -2.0(14) . . . . ?
C13 C14 N2 C18 180.0(8) . . . . ?
C37 C36 N4 C40 1.7(13) . . . . ?
C39 C40 N4 C36 -0.7(13) . . . . ?
C41 C40 N4 C36 179.6(7) . . . . ?
C42 C41 N5 C45 2.0(16) . . . . ?
C40 C41 N5 C45 179.8(10) . . . . ?
C44 C45 N5 C41 -3(2) . . . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -1.687
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1570481'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-11-03 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         'C34 H21 Au F5 N2 P'
_chemical_formula_sum            'C34 H21 Au F5 N2 P'
_chemical_formula_weight         780.46

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'
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'
N N 0.0061 0.0033 '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                   12.5244(8)
_cell_length_b                   16.1150(11)
_cell_length_c                   14.6106(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.4860(10)
_cell_angle_gamma                90
_cell_volume                     2879.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    5.225
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_device       
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_reflns_number            80124
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         33.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10888
_reflns_number_gt                8170
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.2 (Brandenburg, 2016)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0290P)²+4.2792P] 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         10888
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.8055(2) 0.28889(19) 0.7428(2) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.8629(3) 0.2162(2) 0.7667(3) 0.0328(7) Uani 1 1 d . . . . .
C3 C 0.9695(3) 0.2144(2) 0.8179(3) 0.0419(9) Uani 1 1 d . . . . .
C4 C 1.0220(3) 0.2877(3) 0.8461(3) 0.0421(9) Uani 1 1 d . . . . .
C5 C 0.9690(3) 0.3610(2) 0.8219(2) 0.0349(7) Uani 1 1 d . . . . .
C6 C 0.8626(3) 0.3609(2) 0.7721(2) 0.0273(6) Uani 1 1 d . . . . .
C7 C 0.3997(2) 0.18960(17) 0.6052(2) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.2880(2) 0.17649(18) 0.5966(2) 0.0237(6) Uani 1 1 d . . . . .
H17 H 0.2417 0.2221 0.6021 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2437(2) 0.09755(18) 0.5799(2) 0.0247(6) Uani 1 1 d . . . . .
H18 H 0.1674 0.0897 0.5747 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3095(2) 0.02946(17) 0.57083(19) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.4219(3) 0.04242(19) 0.5826(2) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.4684 -0.0035 0.5790 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4669(2) 0.12139(19) 0.5994(2) 0.0248(6) Uani 1 1 d . . . . .
H33 H 0.5435 0.1290 0.6070 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1543(3) -0.06330(19) 0.4971(2) 0.0297(7) Uani 1 1 d . . . . .
H21 H 0.1122 -0.0146 0.4791 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2622(3) -0.05408(17) 0.5476(2) 0.0241(6) Uani 1 1 d . . . . .
C15 C 0.3214(3) -0.1271(2) 0.5733(2) 0.0311(7) Uani 1 1 d . . . . .
H25 H 0.3946 -0.1245 0.6084 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2733(3) -0.20276(18) 0.5476(2) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.3135 -0.2525 0.5644 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1671(3) -0.20618(19) 0.4977(2) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.1120(3) -0.2867(2) 0.4674(2) 0.0319(7) Uani 1 1 d . . . . .
C19 C 0.0040(3) -0.2878(2) 0.4165(3) 0.0356(7) Uani 1 1 d . . . . .
H27 H -0.0362 -0.2377 0.4030 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0431(3) -0.3629(2) 0.3863(3) 0.0438(9) Uani 1 1 d . . . . .
H28 H -0.1162 -0.3653 0.3508 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0172(4) -0.4349(2) 0.4082(3) 0.0510(11) Uani 1 1 d . . . . .
H29 H -0.0137 -0.4873 0.3880 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1228(4) -0.4292(2) 0.4597(3) 0.0512(11) Uani 1 1 d . . . . .
H30 H 0.1635 -0.4790 0.4749 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3871(2) 0.35111(17) 0.6896(2) 0.0229(5) Uani 1 1 d . . . . .
C24 C 0.3453(3) 0.42967(19) 0.6625(2) 0.0318(7) Uani 1 1 d . . . . .
H15 H 0.3499 0.4512 0.6029 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2968(3) 0.4767(2) 0.7225(3) 0.0394(8) Uani 1 1 d . . . . .
H14 H 0.2691 0.5305 0.7042 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2889(3) 0.4451(2) 0.8085(3) 0.0367(8) Uani 1 1 d . . . . .
H13 H 0.2551 0.4770 0.8491 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3294(3) 0.3681(2) 0.8358(2) 0.0348(7) Uani 1 1 d . . . . .
H12 H 0.3237 0.3468 0.8952 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3790(3) 0.3205(2) 0.7769(2) 0.0313(7) Uani 1 1 d . . . . .
H11 H 0.4074 0.2672 0.7964 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4267(3) 0.33922(18) 0.5016(2) 0.0244(6) Uani 1 1 d . . . . .
C30 C 0.3198(3) 0.3503(2) 0.4536(2) 0.0324(7) Uani 1 1 d . . . . .
H39 H 0.2617 0.3311 0.4804 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2960(3) 0.3894(2) 0.3663(3) 0.0416(9) Uani 1 1 d . . . . .
H38 H 0.2223 0.3977 0.3343 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3808(4) 0.4157(2) 0.3271(3) 0.0437(10) Uani 1 1 d . . . . .
H37 H 0.3655 0.4428 0.2679 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4862(4) 0.4032(3) 0.3726(3) 0.0458(10) Uani 1 1 d . . . . .
H36 H 0.5440 0.4198 0.3439 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5108(3) 0.3663(2) 0.4607(3) 0.0371(8) Uani 1 1 d . . . . .
H35 H 0.5848 0.3597 0.4929 0.045 Uiso 1 1 calc R U . . .
F1 F 0.8148(2) 0.14238(13) 0.7400(2) 0.0545(6) Uani 1 1 d . . . . .
F2 F 1.0215(2) 0.14183(18) 0.8417(2) 0.0743(9) Uani 1 1 d . . . . .
F3 F 1.1248(2) 0.2869(2) 0.8970(2) 0.0728(9) Uani 1 1 d . . . . .
F4 F 1.0213(2) 0.43283(17) 0.84873(19) 0.0605(7) Uani 1 1 d . . . . .
F5 F 0.81366(18) 0.43547(12) 0.75226(15) 0.0389(5) Uani 1 1 d . . . . .
P1 P 0.46098(6) 0.29210(5) 0.61712(5) 0.02259(14) Uani 1 1 d . . . . .
Au1 Au 0.64300(2) 0.28978(2) 0.67916(2) 0.02730(4) Uani 1 1 d . . . . .
N1 N 0.1074(2) -0.13675(17) 0.4729(2) 0.0335(6) Uani 1 1 d . . . . .
N2 N 0.1715(3) -0.35631(18) 0.4897(2) 0.0429(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(5) . ?
C1 C6 1.382(4) . ?
C1 Au1 2.047(3) . ?
C2 F1 1.352(4) . ?
C2 C3 1.383(5) . ?
C3 F2 1.346(4) . ?
C3 C4 1.372(6) . ?
C4 F3 1.341(4) . ?
C4 C5 1.363(5) . ?
C5 F4 1.347(4) . ?
C5 C6 1.373(5) . ?
C6 F5 1.351(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.398(4) . ?
C7 P1 1.814(3) . ?
C8 C9 1.388(4) . ?
C8 H17 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H18 0.9500 . ?
C10 C11 1.396(4) . ?
C10 C14 1.480(4) . ?
C11 C12 1.392(4) . ?
C11 H32 0.9500 . ?
C12 H33 0.9500 . ?
C13 N1 1.334(4) . ?
C13 C14 1.401(5) . ?
C13 H21 0.9500 . ?
C14 C15 1.399(4) . ?
C15 C16 1.376(5) . ?
C15 H25 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H24 0.9500 . ?
C17 N1 1.350(4) . ?
C17 C18 1.491(4) . ?
C18 N2 1.347(5) . ?
C18 C19 1.396(5) . ?
C19 C20 1.376(5) . ?
C19 H27 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H28 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H29 0.9500 . ?
C22 N2 1.353(5) . ?
C22 H30 0.9500 . ?
C23 C28 1.391(4) . ?
C23 C24 1.394(4) . ?
C23 P1 1.818(3) . ?
C24 C25 1.394(5) . ?
C24 H15 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H14 0.9500 . ?
C26 C27 1.368(5) . ?
C26 H13 0.9500 . ?
C27 C28 1.394(5) . ?
C27 H12 0.9500 . ?
C28 H11 0.9500 . ?
C29 C30 1.382(5) . ?
C29 C34 1.388(4) . ?
C29 P1 1.816(3) . ?
C30 C31 1.396(5) . ?
C30 H39 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H38 0.9500 . ?
C32 C33 1.359(6) . ?
C32 H37 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H36 0.9500 . ?
C34 H35 0.9500 . ?
P1 Au1 2.2641(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 115.4(3) . . ?
C2 C1 Au1 122.2(2) . . ?
C6 C1 Au1 122.1(2) . . ?
F1 C2 C1 119.9(3) . . ?
F1 C2 C3 117.1(3) . . ?
C1 C2 C3 122.9(3) . . ?
F2 C3 C4 119.8(4) . . ?
F2 C3 C2 121.0(4) . . ?
C4 C3 C2 119.2(3) . . ?
F3 C4 C5 120.5(4) . . ?
F3 C4 C3 119.9(4) . . ?
C5 C4 C3 119.6(3) . . ?
F4 C5 C4 119.3(3) . . ?
F4 C5 C6 120.6(3) . . ?
C4 C5 C6 120.0(3) . . ?
F5 C6 C5 117.2(3) . . ?
F5 C6 C1 120.0(3) . . ?
C5 C6 C1 122.8(3) . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 P1 122.8(2) . . ?
C12 C7 P1 118.3(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H17 119.7 . . ?
C7 C8 H17 119.7 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H18 119.5 . . ?
C10 C9 H18 119.5 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 C14 121.4(3) . . ?
C11 C10 C14 120.5(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H32 119.4 . . ?
C10 C11 H32 119.4 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H33 119.9 . . ?
C7 C12 H33 119.9 . . ?
N1 C13 C14 123.5(3) . . ?
N1 C13 H21 118.2 . . ?
C14 C13 H21 118.2 . . ?
C15 C14 C13 116.6(3) . . ?
C15 C14 C10 122.7(3) . . ?
C13 C14 C10 120.7(3) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H25 120.1 . . ?
C14 C15 H25 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H24 120.1 . . ?
C15 C16 H24 120.1 . . ?
N1 C17 C16 121.7(3) . . ?
N1 C17 C18 116.6(3) . . ?
C16 C17 C18 121.7(3) . . ?
N2 C18 C19 122.7(3) . . ?
N2 C18 C17 117.2(3) . . ?
C19 C18 C17 120.1(3) . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H27 120.6 . . ?
C18 C19 H27 120.6 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H28 120.4 . . ?
C21 C20 H28 120.4 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H29 120.5 . . ?
C20 C21 H29 120.5 . . ?
N2 C22 C21 123.2(4) . . ?
N2 C22 H30 118.4 . . ?
C21 C22 H30 118.4 . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 P1 119.7(2) . . ?
C24 C23 P1 121.1(2) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H15 119.9 . . ?
C25 C24 H15 119.9 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H14 120.0 . . ?
C24 C25 H14 120.0 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H13 119.8 . . ?
C25 C26 H13 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H12 119.8 . . ?
C28 C27 H12 119.8 . . ?
C23 C28 C27 120.1(3) . . ?
C23 C28 H11 119.9 . . ?
C27 C28 H11 119.9 . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 P1 122.3(2) . . ?
C34 C29 P1 118.8(3) . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H39 119.6 . . ?
C31 C30 H39 119.6 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H38 120.4 . . ?
C30 C31 H38 120.4 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H37 119.9 . . ?
C31 C32 H37 119.9 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H36 119.5 . . ?
C34 C33 H36 119.5 . . ?
C29 C34 C33 119.7(4) . . ?
C29 C34 H35 120.1 . . ?
C33 C34 H35 120.1 . . ?
C7 P1 C29 106.36(13) . . ?
C7 P1 C23 105.91(13) . . ?
C29 P1 C23 105.95(14) . . ?
C7 P1 Au1 113.07(10) . . ?
C29 P1 Au1 113.22(10) . . ?
C23 P1 Au1 111.76(10) . . ?
C1 Au1 P1 176.64(8) . . ?
C13 N1 C17 118.6(3) . . ?
C18 N2 C22 117.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 -179.0(3) . . . . ?
Au1 C1 C2 F1 6.5(4) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
Au1 C1 C2 C3 -173.4(3) . . . . ?
F1 C2 C3 F2 -1.6(6) . . . . ?
C1 C2 C3 F2 178.3(3) . . . . ?
F1 C2 C3 C4 179.6(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
F2 C3 C4 F3 0.2(6) . . . . ?
C2 C3 C4 F3 179.0(4) . . . . ?
F2 C3 C4 C5 -179.9(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
F3 C4 C5 F4 0.7(6) . . . . ?
C3 C4 C5 F4 -179.2(3) . . . . ?
F3 C4 C5 C6 -178.1(3) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
F4 C5 C6 F5 -0.4(5) . . . . ?
C4 C5 C6 F5 178.4(3) . . . . ?
F4 C5 C6 C1 179.9(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C2 C1 C6 F5 -180.0(3) . . . . ?
Au1 C1 C6 F5 -5.4(4) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
Au1 C1 C6 C5 174.3(2) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
P1 C7 C8 C9 174.7(2) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C8 C9 C10 C14 -176.3(3) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C14 C10 C11 C12 176.5(3) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C8 C7 C12 C11 1.9(4) . . . . ?
P1 C7 C12 C11 -174.7(2) . . . . ?
N1 C13 C14 C15 -0.4(5) . . . . ?
N1 C13 C14 C10 179.1(3) . . . . ?
C9 C10 C14 C15 -153.7(3) . . . . ?
C11 C10 C14 C15 27.5(4) . . . . ?
C9 C10 C14 C13 26.8(4) . . . . ?
C11 C10 C14 C13 -152.0(3) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C10 C14 C15 C16 -178.5(3) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 N1 -0.2(5) . . . . ?
C15 C16 C17 C18 179.3(3) . . . . ?
N1 C17 C18 N2 178.4(3) . . . . ?
C16 C17 C18 N2 -1.1(5) . . . . ?
N1 C17 C18 C19 -0.3(5) . . . . ?
C16 C17 C18 C19 -179.8(3) . . . . ?
N2 C18 C19 C20 -1.2(5) . . . . ?
C17 C18 C19 C20 177.4(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 N2 -0.5(6) . . . . ?
C28 C23 C24 C25 0.4(5) . . . . ?
P1 C23 C24 C25 -174.7(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
P1 C23 C28 C27 175.4(3) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C34 C29 C30 C31 -1.1(5) . . . . ?
P1 C29 C30 C31 177.7(3) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C31 C32 C33 C34 -2.2(6) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
P1 C29 C34 C33 -179.5(3) . . . . ?
C32 C33 C34 C29 2.3(6) . . . . ?
C8 C7 P1 C29 -75.3(3) . . . . ?
C12 C7 P1 C29 101.2(2) . . . . ?
C8 C7 P1 C23 37.1(3) . . . . ?
C12 C7 P1 C23 -146.4(2) . . . . ?
C8 C7 P1 Au1 159.8(2) . . . . ?
C12 C7 P1 Au1 -23.7(3) . . . . ?
C30 C29 P1 C7 58.4(3) . . . . ?
C34 C29 P1 C7 -122.7(3) . . . . ?
C30 C29 P1 C23 -54.0(3) . . . . ?
C34 C29 P1 C23 124.9(3) . . . . ?
C30 C29 P1 Au1 -176.8(2) . . . . ?
C34 C29 P1 Au1 2.1(3) . . . . ?
C28 C23 P1 C7 54.6(3) . . . . ?
C24 C23 P1 C7 -130.3(3) . . . . ?
C28 C23 P1 C29 167.3(2) . . . . ?
C24 C23 P1 C29 -17.6(3) . . . . ?
C28 C23 P1 Au1 -68.9(3) . . . . ?
C24 C23 P1 Au1 106.1(2) . . . . ?
C14 C13 N1 C17 -0.5(5) . . . . ?
C16 C17 N1 C13 0.8(5) . . . . ?
C18 C17 N1 C13 -178.8(3) . . . . ?
C19 C18 N2 C22 0.8(5) . . . . ?
C17 C18 N2 C22 -177.9(3) . . . . ?
C21 C22 N2 C18 0.1(6) . . . . ?

_refine_diff_density_max         1.564
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.129



