# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1811379'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H43 Au N2 O'
_chemical_formula_moiety         'C35 H43 Au N2 O'
_chemical_formula_weight         704.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.5755(11)
_cell_length_b                   15.6401(14)
_cell_length_c                   14.707(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.344(7)
_cell_angle_gamma                90.0000
_cell_volume                     3117.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8516
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.00
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_T_max  0.424

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            32313
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7122
_reflns_number_gt                5988
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0483
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7122
_refine_ls_number_parameters     360
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0222P)²+1.6980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.20668(2) 0.20222(2) 0.10258(2) 0.02430(4) Uani 1 1 d . . . . .
O31 O 0.0011(2) 0.20134(17) 0.2455(2) 0.0694(9) Uani 1 1 d . . . . .
N2 N 0.19905(17) 0.18894(13) -0.10323(16) 0.0248(5) Uani 1 1 d . . . . .
N5 N 0.30792(16) 0.28154(13) -0.05771(16) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.2396(2) 0.22675(16) -0.02697(19) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.2422(2) 0.21970(18) -0.1799(2) 0.0312(6) Uani 1 1 d . . . . .
H3 H 0.2262 0.2031 -0.2411 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3105(2) 0.27716(18) -0.1517(2) 0.0291(6) Uani 1 1 d . . . . .
H4 H 0.3525 0.3087 -0.1889 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1184(2) 0.12805(18) -0.10480(19) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.0232(2) 0.1584(2) -0.0922(2) 0.0350(7) Uani 1 1 d . . . . .
C8 C -0.0528(2) 0.0982(2) -0.0971(2) 0.0458(8) Uani 1 1 d . . . . .
H8 H -0.1184 0.1160 -0.0883 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0344(3) 0.0141(2) -0.1144(3) 0.0492(9) Uani 1 1 d . . . . .
H9 H -0.0875 -0.0256 -0.1176 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0600(3) -0.0141(2) -0.1272(2) 0.0428(8) Uani 1 1 d . . . . .
H10 H 0.0710 -0.0728 -0.1401 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1400(2) 0.04252(19) -0.1214(2) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.0010(2) 0.2518(2) -0.0738(3) 0.0464(9) Uani 1 1 d . . . . .
H12 H 0.0641 0.2785 -0.0495 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0288(6) 0.2970(3) -0.1624(5) 0.117(3) Uani 1 1 d . . . . .
H13A H -0.0286 0.3589 -0.1523 0.140 Uiso 1 1 calc R U . . .
H13B H -0.0951 0.2786 -0.1838 0.140 Uiso 1 1 calc R U . . .
H13C H 0.0181 0.2827 -0.2082 0.140 Uiso 1 1 calc R U . . .
C14 C -0.0727(4) 0.2641(3) -0.0034(5) 0.110(2) Uani 1 1 d . . . . .
H14A H -0.0506 0.2337 0.0524 0.131 Uiso 1 1 calc R U . . .
H14B H -0.1368 0.2414 -0.0262 0.131 Uiso 1 1 calc R U . . .
H14C H -0.0791 0.3252 0.0098 0.131 Uiso 1 1 calc R U . . .
C15 C 0.2453(2) 0.01116(19) -0.1269(2) 0.0365(7) Uani 1 1 d . . . . .
H15 H 0.2834 0.0570 -0.1568 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2542(3) -0.0705(2) -0.1826(3) 0.0532(10) Uani 1 1 d . . . . .
H16A H 0.2185 -0.0635 -0.2419 0.064 Uiso 1 1 calc R U . . .
H16B H 0.2259 -0.1185 -0.1500 0.064 Uiso 1 1 calc R U . . .
H16C H 0.3239 -0.0820 -0.1915 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2918(3) -0.0017(2) -0.0310(2) 0.0491(9) Uani 1 1 d . . . . .
H17A H 0.2598 -0.0499 -0.0021 0.059 Uiso 1 1 calc R U . . .
H17B H 0.2831 0.0502 0.0049 0.059 Uiso 1 1 calc R U . . .
H17C H 0.3624 -0.0136 -0.0342 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3603(2) 0.34380(17) -0.00028(19) 0.0253(6) Uani 1 1 d . . . . .
C19 C 0.3114(2) 0.42028(18) 0.0170(2) 0.0312(6) Uani 1 1 d . . . . .
C20 C 0.3601(3) 0.4772(2) 0.0772(2) 0.0414(8) Uani 1 1 d . . . . .
H20 H 0.3289 0.5294 0.0918 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4524(3) 0.4593(2) 0.1159(2) 0.0461(8) Uani 1 1 d . . . . .
H21 H 0.4834 0.4981 0.1582 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5003(2) 0.3849(2) 0.0933(2) 0.0425(8) Uani 1 1 d . . . . .
H22 H 0.5651 0.3742 0.1188 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4557(2) 0.32566(19) 0.0342(2) 0.0307(6) Uani 1 1 d . . . . .
C24 C 0.2110(2) 0.4425(2) -0.0285(2) 0.0388(7) Uani 1 1 d . . . . .
H24 H 0.1933 0.3967 -0.0739 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2151(3) 0.5272(2) -0.0800(3) 0.0540(10) Uani 1 1 d . . . . .
H25A H 0.2669 0.5244 -0.1236 0.065 Uiso 1 1 calc R U . . .
H25B H 0.2296 0.5738 -0.0367 0.065 Uiso 1 1 calc R U . . .
H25C H 0.1513 0.5377 -0.1128 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1309(3) 0.4445(3) 0.0401(3) 0.0579(10) Uani 1 1 d . . . . .
H26A H 0.0667 0.4551 0.0081 0.069 Uiso 1 1 calc R U . . .
H26B H 0.1453 0.4902 0.0845 0.069 Uiso 1 1 calc R U . . .
H26C H 0.1293 0.3894 0.0718 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5084(2) 0.2442(2) 0.0073(2) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.4795 0.2270 -0.0541 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6186(2) 0.2553(2) -0.0011(3) 0.0463(8) Uani 1 1 d . . . . .
H28A H 0.6505 0.2666 0.0593 0.056 Uiso 1 1 calc R U . . .
H28B H 0.6303 0.3036 -0.0416 0.056 Uiso 1 1 calc R U . . .
H28C H 0.6461 0.2031 -0.0262 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4877(3) 0.1720(3) 0.0727(4) 0.0673(13) Uani 1 1 d . . . . .
H29A H 0.4162 0.1642 0.0750 0.081 Uiso 1 1 calc R U . . .
H29B H 0.5160 0.1863 0.1337 0.081 Uiso 1 1 calc R U . . .
H29C H 0.5175 0.1190 0.0517 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1719(3) 0.1762(2) 0.2366(2) 0.0408(8) Uani 1 1 d . . . . .
H30A H 0.1561 0.1149 0.2443 0.049 Uiso 1 1 calc R U . . .
H30B H 0.2273 0.1917 0.2803 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0856(3) 0.2296(2) 0.2499(2) 0.0428(8) Uani 1 1 d . . . . .
C32 C 0.1003(2) 0.3245(2) 0.2655(2) 0.0348(7) Uani 1 1 d . . . . .
C33 C 0.1927(2) 0.3625(2) 0.2703(2) 0.0392(7) Uani 1 1 d . . . . .
H33 H 0.2498 0.3283 0.2638 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2028(3) 0.4497(2) 0.2844(2) 0.0433(8) Uani 1 1 d . . . . .
H34 H 0.2665 0.4750 0.2875 0.052 Uiso 1 1 calc R U . . .
C35 C 0.1205(3) 0.4998(2) 0.2939(2) 0.0479(9) Uani 1 1 d . . . . .
H35 H 0.1273 0.5596 0.3037 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0283(3) 0.4627(2) 0.2892(3) 0.0562(10) Uani 1 1 d . . . . .
H36 H -0.0286 0.4970 0.2958 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0182(3) 0.3759(2) 0.2749(3) 0.0477(9) Uani 1 1 d . . . . .
H37 H -0.0458 0.3511 0.2714 0.057 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.019(3) . ?
Au1 C30 2.094(3) . ?
O31 C31 1.227(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.386(4) . ?
N2 C6 1.450(3) . ?
N5 C1 1.359(3) . ?
N5 C4 1.387(4) . ?
N5 C18 1.448(3) . ?
C3 C4 1.340(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.394(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.517(5) . ?
C8 C9 1.365(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.518(4) . ?
C12 C14 1.494(6) . ?
C12 C13 1.517(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(5) . ?
C15 C16 1.525(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.392(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.523(4) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.524(4) . ?
C24 C26 1.526(5) . ?
C24 C25 1.529(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(4) . ?
C27 C29 1.520(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.462(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(4) . ?
C32 C33 1.386(4) . ?
C32 C37 1.388(5) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C30 179.64(13) . . ?
C1 N2 C3 110.5(2) . . ?
C1 N2 C6 124.7(2) . . ?
C3 N2 C6 124.7(2) . . ?
C1 N5 C4 111.0(2) . . ?
C1 N5 C18 123.5(2) . . ?
C4 N5 C18 125.1(2) . . ?
N2 C1 N5 104.6(2) . . ?
N2 C1 Au1 126.56(19) . . ?
N5 C1 Au1 128.8(2) . . ?
C4 C3 N2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 106.5(2) . . ?
C3 C4 H4 126.7 . . ?
N5 C4 H4 126.7 . . ?
C11 C6 C7 123.6(3) . . ?
C11 C6 N2 117.9(3) . . ?
C7 C6 N2 118.5(3) . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C12 120.4(3) . . ?
C6 C7 C12 123.0(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 116.6(3) . . ?
C6 C11 C15 121.8(3) . . ?
C10 C11 C15 121.4(3) . . ?
C14 C12 C13 112.3(5) . . ?
C14 C12 C7 113.3(3) . . ?
C13 C12 C7 110.0(4) . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C7 C12 H12 107.0 . . ?
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 . . ?
C11 C15 C17 109.5(3) . . ?
C11 C15 C16 113.8(3) . . ?
C17 C15 C16 110.1(3) . . ?
C11 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.3(3) . . ?
C23 C18 N5 119.4(2) . . ?
C19 C18 N5 117.3(2) . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 C24 120.8(3) . . ?
C18 C19 C24 122.5(3) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.1(3) . . ?
C22 C23 C27 121.8(3) . . ?
C18 C23 C27 121.0(3) . . ?
C19 C24 C26 111.6(3) . . ?
C19 C24 C25 111.0(3) . . ?
C26 C24 C25 111.0(3) . . ?
C19 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.8(3) . . ?
C28 C27 C23 113.8(3) . . ?
C29 C27 C23 110.5(3) . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C23 C27 H27 107.1 . . ?
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 . . ?
C31 C30 Au1 104.0(2) . . ?
C31 C30 H30A 111.0 . . ?
Au1 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
Au1 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
O31 C31 C30 122.7(3) . . ?
O31 C31 C32 118.4(3) . . ?
C30 C31 C32 118.8(3) . . ?
C33 C32 C37 118.5(3) . . ?
C33 C32 C31 122.6(3) . . ?
C37 C32 C31 118.9(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?

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
C3 N2 C1 N5 0.3(3) . . . . ?
C6 N2 C1 N5 -176.8(2) . . . . ?
C3 N2 C1 Au1 -177.90(19) . . . . ?
C6 N2 C1 Au1 5.0(4) . . . . ?
C4 N5 C1 N2 -0.7(3) . . . . ?
C18 N5 C1 N2 171.6(2) . . . . ?
C4 N5 C1 Au1 177.53(19) . . . . ?
C18 N5 C1 Au1 -10.2(4) . . . . ?
C1 N2 C3 C4 0.1(3) . . . . ?
C6 N2 C3 C4 177.2(2) . . . . ?
N2 C3 C4 N5 -0.5(3) . . . . ?
C1 N5 C4 C3 0.7(3) . . . . ?
C18 N5 C4 C3 -171.3(3) . . . . ?
C1 N2 C6 C11 -107.4(3) . . . . ?
C3 N2 C6 C11 75.8(4) . . . . ?
C1 N2 C6 C7 74.3(4) . . . . ?
C3 N2 C6 C7 -102.4(3) . . . . ?
C11 C6 C7 C8 -0.2(5) . . . . ?
N2 C6 C7 C8 178.0(3) . . . . ?
C11 C6 C7 C12 179.8(3) . . . . ?
N2 C6 C7 C12 -2.1(4) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C12 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C7 C6 C11 C10 1.4(4) . . . . ?
N2 C6 C11 C10 -176.8(3) . . . . ?
C7 C6 C11 C15 -174.9(3) . . . . ?
N2 C6 C11 C15 6.9(4) . . . . ?
C9 C10 C11 C6 -1.8(5) . . . . ?
C9 C10 C11 C15 174.5(3) . . . . ?
C8 C7 C12 C14 40.9(5) . . . . ?
C6 C7 C12 C14 -139.0(4) . . . . ?
C8 C7 C12 C13 -85.6(5) . . . . ?
C6 C7 C12 C13 94.4(5) . . . . ?
C6 C11 C15 C17 80.6(4) . . . . ?
C10 C11 C15 C17 -95.5(4) . . . . ?
C6 C11 C15 C16 -155.7(3) . . . . ?
C10 C11 C15 C16 28.2(4) . . . . ?
C1 N5 C18 C23 99.3(3) . . . . ?
C4 N5 C18 C23 -89.5(3) . . . . ?
C1 N5 C18 C19 -81.1(3) . . . . ?
C4 N5 C18 C19 90.0(3) . . . . ?
C23 C18 C19 C20 -4.5(4) . . . . ?
N5 C18 C19 C20 175.9(3) . . . . ?
C23 C18 C19 C24 174.0(3) . . . . ?
N5 C18 C19 C24 -5.5(4) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C24 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C21 C22 C23 C18 -0.9(5) . . . . ?
C21 C22 C23 C27 178.8(3) . . . . ?
C19 C18 C23 C22 4.4(4) . . . . ?
N5 C18 C23 C22 -176.1(3) . . . . ?
C19 C18 C23 C27 -175.3(3) . . . . ?
N5 C18 C23 C27 4.2(4) . . . . ?
C20 C19 C24 C26 -68.7(4) . . . . ?
C18 C19 C24 C26 112.8(3) . . . . ?
C20 C19 C24 C25 55.7(4) . . . . ?
C18 C19 C24 C25 -122.8(3) . . . . ?
C22 C23 C27 C28 -35.1(4) . . . . ?
C18 C23 C27 C28 144.6(3) . . . . ?
C22 C23 C27 C29 90.3(4) . . . . ?
C18 C23 C27 C29 -90.0(4) . . . . ?
Au1 C30 C31 O31 100.7(4) . . . . ?
Au1 C30 C31 C32 -76.4(3) . . . . ?
O31 C31 C32 C33 -179.1(3) . . . . ?
C30 C31 C32 C33 -1.9(5) . . . . ?
O31 C31 C32 C37 0.5(5) . . . . ?
C30 C31 C32 C37 177.7(3) . . . . ?
C37 C32 C33 C34 0.2(5) . . . . ?
C31 C32 C33 C34 179.8(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C32 0.4(6) . . . . ?
C33 C32 C37 C36 -0.4(5) . . . . ?
C31 C32 C37 C36 180.0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1811383'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2016-10-11
_audit_creation_method           'by CrystalStructure 4.2'


_chemical_formula_sum            'C29.5 H41 Au N3 O2'
_chemical_formula_moiety         'C28 H38 Au N3 O2, 0.25(C6 H12)'
_chemical_formula_weight         666.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Cmce
_space_group_name_Hall           '-C 2ac 2'
_space_group_IT_number           64
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1, z+1/2'
'x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'-x, y, z'
'-x, y-1/2, -z-1/2'
'-x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x+1/2, y, -z-1/2'
'-x+1/2, -y, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   17.633(3)
_cell_length_b                   19.164(3)
_cell_length_c                   17.699(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5980.8(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672.00
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.905

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            20364
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2842
_reflns_number_gt                2586
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0623
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2842
_refine_ls_number_parameters     175
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0376P)²+13.3949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0000 0.16033(2) 0.25555(2) 0.02357(8) Uani 1 2 d S T P . .
O16 O 0.0618(3) 0.2989(2) 0.37141(19) 0.1078(16) Uani 1 1 d . . . . .
N2 N 0.06062(13) 0.12405(11) 0.09974(13) 0.0205(5) Uani 1 1 d . . . . .
N16 N 0.0000 0.2690(3) 0.3701(2) 0.0530(13) Uani 1 2 d S T P . .
C1 C 0.0000 0.1311(2) 0.1459(2) 0.0206(8) Uani 1 2 d S T P . .
C3 C 0.03806(17) 0.11454(15) 0.02580(16) 0.0243(6) Uani 1 1 d . . . . .
H3 H 0.0702 0.1091 -0.0169 0.029 Uiso 1 1 calc R U . . .
C4 C 0.13923(17) 0.13040(16) 0.12222(16) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.17022(18) 0.19724(17) 0.12840(17) 0.0293(7) Uani 1 1 d . . . . .
C6 C 0.24655(18) 0.2017(2) 0.1479(2) 0.0380(9) Uani 1 1 d . . . . .
H6 H 0.2696 0.2463 0.1530 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2890(2) 0.1424(2) 0.1599(2) 0.0412(9) Uani 1 1 d . . . . .
H7 H 0.3409 0.1465 0.1737 0.049 Uiso 1 1 calc R U . . .
C8 C 0.25678(19) 0.0771(2) 0.1522(3) 0.0400(10) Uani 1 1 d . . . . .
H8 H 0.2873 0.0368 0.1601 0.048 Uiso 1 1 calc R U . . .
C9 C 0.18101(18) 0.06884(17) 0.13326(17) 0.0297(7) Uani 1 1 d . . . . .
C10 C 0.1251(2) 0.26278(16) 0.11240(19) 0.0354(8) Uani 1 1 d . . . . .
H10 H 0.0711 0.2488 0.1038 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1269(3) 0.3131(2) 0.1794(2) 0.0560(11) Uani 1 1 d . . . . .
H11A H 0.0972 0.3549 0.1672 0.067 Uiso 1 1 calc R U . . .
H11B H 0.1052 0.2903 0.2239 0.067 Uiso 1 1 calc R U . . .
H11C H 0.1795 0.3265 0.1900 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1537(3) 0.2982(2) 0.0406(2) 0.0505(10) Uani 1 1 d . . . . .
H12A H 0.1240 0.3405 0.0311 0.061 Uiso 1 1 calc R U . . .
H12B H 0.2073 0.3107 0.0468 0.061 Uiso 1 1 calc R U . . .
H12C H 0.1484 0.2661 -0.0022 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1443(2) -0.00266(17) 0.1286(2) 0.0370(8) Uani 1 1 d . . . . .
H13 H 0.1018 0.0005 0.0914 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1104(3) -0.0229(2) 0.2044(3) 0.0572(11) Uani 1 1 d . . . . .
H14A H 0.0870 -0.0691 0.2004 0.069 Uiso 1 1 calc R U . . .
H14B H 0.1505 -0.0241 0.2427 0.069 Uiso 1 1 calc R U . . .
H14C H 0.0719 0.0114 0.2189 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1989(3) -0.0591(2) 0.1006(3) 0.0597(12) Uani 1 1 d . . . . .
H15A H 0.1725 -0.1041 0.0987 0.072 Uiso 1 1 calc R U . . .
H15B H 0.2171 -0.0469 0.0500 0.072 Uiso 1 1 calc R U . . .
H15C H 0.2421 -0.0625 0.1353 0.072 Uiso 1 1 calc R U . . .
C16 C 0.0000 0.1954(3) 0.3666(2) 0.0328(10) Uani 1 2 d S T P . .
H16A H -0.0454 0.1772 0.3930 0.039 Uiso 0.5 1 calc R U P . .
H16B H 0.0454 0.1772 0.3930 0.039 Uiso 0.5 1 calc R U P . .
C21 C 0.0690(7) 0.5020(7) 0.0444(7) 0.094(4) Uani 0.5 1 d . U P . .
H21A H 0.1092 0.4711 0.0645 0.112 Uiso 0.5 1 calc R U P . .
H21B H 0.0805 0.5503 0.0604 0.112 Uiso 0.5 1 calc R U P . .
C22 C 0.0000 0.4821(14) 0.0741(17) 0.153(9) Uani 0.5 2 d S TU P . .
H22A H 0.0000 0.4974 0.1275 0.183 Uiso 0.5 2 calc R U P . .
H22B H 0.0000 0.4304 0.0749 0.183 Uiso 0.5 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.020(4) . ?
Au1 C16 2.078(4) . ?
O16 N16 1.231(4) . ?
N2 C1 1.352(3) . ?
N2 C3 1.380(4) . ?
N2 C4 1.447(4) . ?
N16 O16 1.231(4) 10 ?
N16 C16 1.412(7) . ?
C1 N2 1.352(3) 10 ?
C3 C3 1.342(6) 10 ?
C4 C5 1.397(4) . ?
C4 C9 1.405(4) . ?
C5 C6 1.392(5) . ?
C5 C10 1.513(5) . ?
C6 C7 1.378(6) . ?
C7 C8 1.382(6) . ?
C8 C9 1.387(4) . ?
C9 C13 1.517(5) . ?
C10 C12 1.527(5) . ?
C10 C11 1.529(5) . ?
C13 C14 1.519(6) . ?
C13 C15 1.530(5) . ?
C21 C22 1.379(17) . ?
C21 C21 1.57(2) 2_565 ?
C22 C21 1.379(17) 10 ?

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
C1 Au1 C16 177.23(16) . . ?
C1 N2 C3 111.0(2) . . ?
C1 N2 C4 125.7(2) . . ?
C3 N2 C4 123.2(2) . . ?
O16 N16 O16 124.5(6) . 10 ?
O16 N16 C16 117.8(3) . . ?
O16 N16 C16 117.8(3) 10 . ?
N2 C1 N2 104.5(3) 10 . ?
N2 C1 Au1 127.44(16) 10 . ?
N2 C1 Au1 127.44(16) . . ?
C3 C3 N2 106.76(16) 10 . ?
C5 C4 C9 123.7(3) . . ?
C5 C4 N2 118.2(3) . . ?
C9 C4 N2 118.0(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C10 120.2(3) . . ?
C4 C5 C10 122.7(3) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 120.6(3) . . ?
C7 C8 C9 121.6(4) . . ?
C8 C9 C4 116.3(3) . . ?
C8 C9 C13 121.8(3) . . ?
C4 C9 C13 121.8(3) . . ?
C5 C10 C12 110.5(3) . . ?
C5 C10 C11 111.6(3) . . ?
C12 C10 C11 111.0(3) . . ?
C9 C13 C14 110.5(3) . . ?
C9 C13 C15 112.8(3) . . ?
C14 C13 C15 110.6(3) . . ?
N16 C16 Au1 111.4(3) . . ?
C22 C21 C21 111.6(14) . 2_565 ?
C21 C22 C21 124(2) . 10 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1811380'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29.5 H39 Au Cl N3'
_chemical_formula_moiety         'C29 H38 Au N3, 0.5(C H2 Cl2)'
_chemical_formula_weight         668.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.3600(11)
_cell_length_b                   19.2696(14)
_cell_length_c                   16.5604(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.999(2)
_cell_angle_gamma                90.0000
_cell_volume                     5855.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15443
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      26.10
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664.00
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.814

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            70349
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10675
_reflns_number_gt                9381
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0491
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10675
_refine_ls_number_parameters     638
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0196P)²+6.5330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.03434(2) 0.48217(2) 0.74905(2) 0.02276(4) Uani 1 1 d . . . . .
Au41 Au 0.45349(2) 0.54020(2) 0.76043(2) 0.03330(4) Uani 1 1 d . . . . .
Cl81 Cl 0.65149(10) 0.44296(9) 0.62603(9) 0.1040(5) Uani 1 1 d . . . . .
Cl82 Cl 0.66880(9) 0.42603(9) 0.79754(9) 0.0930(5) Uani 1 1 d . . . . .
N2 N 0.08655(14) 0.33779(13) 0.79578(14) 0.0250(6) Uani 1 1 d . . . . .
N5 N 0.04241(14) 0.33799(13) 0.67457(14) 0.0254(6) Uani 1 1 d . . . . .
N31 N -0.1341(2) 0.59762(19) 0.7518(2) 0.0639(10) Uani 1 1 d . . . . .
N42 N 0.49381(13) 0.69161(13) 0.75138(14) 0.0235(5) Uani 1 1 d . . . . .
N45 N 0.38719(13) 0.68050(13) 0.79707(14) 0.0241(5) Uani 1 1 d . . . . .
N71 N 0.3882(3) 0.3948(2) 0.6210(3) 0.0917(16) Uani 1 1 d . . . . .
C1 C 0.05740(16) 0.38029(16) 0.73830(17) 0.0238(6) Uani 1 1 d . . . . .
C3 C 0.09014(18) 0.27039(16) 0.76843(19) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.1088 0.2315 0.7977 0.037 Uiso 1 1 calc R U . . .
C4 C 0.06204(18) 0.27039(16) 0.69211(19) 0.0320(7) Uani 1 1 d . . . . .
H4 H 0.0568 0.2314 0.6572 0.038 Uiso 1 1 calc R U . . .
C6 C 0.11134(17) 0.36155(15) 0.87492(17) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.05973(18) 0.37117(16) 0.93415(18) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.0856(2) 0.39543(18) 1.00899(19) 0.0373(8) Uani 1 1 d . . . . .
H8 H 0.0523 0.4023 1.0509 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1583(2) 0.40974(19) 1.0236(2) 0.0417(9) Uani 1 1 d . . . . .
H9 H 0.1747 0.4268 1.0749 0.050 Uiso 1 1 calc R U . . .
C10 C 0.20691(19) 0.39941(19) 0.9641(2) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.2569 0.4098 0.9749 0.045 Uiso 1 1 calc R U . . .
C11 C 0.18556(17) 0.37427(16) 0.88825(18) 0.0286(7) Uani 1 1 d . . . . .
C12 C -0.02111(18) 0.35489(19) 0.9194(2) 0.0367(8) Uani 1 1 d . . . . .
H12 H -0.0283 0.3386 0.8623 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0454(2) 0.2973(2) 0.9750(3) 0.0607(12) Uani 1 1 d . . . . .
H13A H -0.0368 0.3114 1.0313 0.073 Uiso 1 1 calc R U . . .
H13B H -0.0177 0.2550 0.9643 0.073 Uiso 1 1 calc R U . . .
H13C H -0.0975 0.2883 0.9651 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0677(2) 0.4192(2) 0.9302(3) 0.0536(11) Uani 1 1 d . . . . .
H14A H -0.0612 0.4363 0.9857 0.064 Uiso 1 1 calc R U . . .
H14B H -0.1191 0.4076 0.9193 0.064 Uiso 1 1 calc R U . . .
H14C H -0.0529 0.4553 0.8924 0.064 Uiso 1 1 calc R U . . .
C15 C 0.24017(18) 0.36368(19) 0.8219(2) 0.0358(8) Uani 1 1 d . . . . .
H15 H 0.2197 0.3273 0.7845 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3138(2) 0.3378(2) 0.8542(2) 0.0483(10) Uani 1 1 d . . . . .
H16A H 0.3067 0.2980 0.8899 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3387 0.3750 0.8846 0.058 Uiso 1 1 calc R U . . .
H16C H 0.3435 0.3237 0.8090 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2483(2) 0.4299(2) 0.7728(3) 0.0574(12) Uani 1 1 d . . . . .
H17A H 0.2799 0.4209 0.7275 0.069 Uiso 1 1 calc R U . . .
H17B H 0.2699 0.4663 0.8073 0.069 Uiso 1 1 calc R U . . .
H17C H 0.2002 0.4450 0.7520 0.069 Uiso 1 1 calc R U . . .
C18 C 0.01146(17) 0.36261(16) 0.59842(17) 0.0256(7) Uani 1 1 d . . . . .
C19 C -0.06427(17) 0.36950(17) 0.59053(18) 0.0303(7) Uani 1 1 d . . . . .
C20 C -0.09207(18) 0.39714(19) 0.5185(2) 0.0355(8) Uani 1 1 d . . . . .
H20 H -0.1432 0.4030 0.5109 0.043 Uiso 1 1 calc R U . . .
C21 C -0.04673(18) 0.41610(18) 0.4580(2) 0.0355(8) Uani 1 1 d . . . . .
H21 H -0.0669 0.4360 0.4097 0.043 Uiso 1 1 calc R U . . .
C22 C 0.02732(18) 0.40674(18) 0.46612(19) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.0575 0.4192 0.4230 0.039 Uiso 1 1 calc R U . . .
C23 C 0.05862(17) 0.37912(16) 0.53698(18) 0.0278(7) Uani 1 1 d . . . . .
C24 C -0.11516(19) 0.3489(2) 0.6569(2) 0.0422(9) Uani 1 1 d . . . . .
H24 H -0.0857 0.3247 0.7002 0.051 Uiso 1 1 calc R U . . .
C25 C -0.1745(2) 0.2986(2) 0.6252(3) 0.0637(12) Uani 1 1 d . . . . .
H25A H -0.2038 0.3212 0.5821 0.076 Uiso 1 1 calc R U . . .
H25B H -0.2059 0.2857 0.6694 0.076 Uiso 1 1 calc R U . . .
H25C H -0.1516 0.2569 0.6038 0.076 Uiso 1 1 calc R U . . .
C26 C -0.1499(2) 0.4113(3) 0.6936(3) 0.0662(13) Uani 1 1 d . . . . .
H26A H -0.1774 0.4371 0.6516 0.079 Uiso 1 1 calc R U . . .
H26B H -0.1120 0.4413 0.7179 0.079 Uiso 1 1 calc R U . . .
H26C H -0.1830 0.3964 0.7354 0.079 Uiso 1 1 calc R U . . .
C27 C 0.14020(17) 0.36659(18) 0.5450(2) 0.0339(8) Uani 1 1 d . . . . .
H27 H 0.1520 0.3522 0.6020 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1613(2) 0.3069(2) 0.4896(2) 0.0468(9) Uani 1 1 d . . . . .
H28A H 0.1472 0.3185 0.4336 0.056 Uiso 1 1 calc R U . . .
H28B H 0.1360 0.2645 0.5056 0.056 Uiso 1 1 calc R U . . .
H28C H 0.2141 0.2995 0.4942 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1843(2) 0.4311(2) 0.5276(3) 0.0561(11) Uani 1 1 d . . . . .
H29A H 0.1709 0.4683 0.5646 0.067 Uiso 1 1 calc R U . . .
H29B H 0.1742 0.4459 0.4717 0.067 Uiso 1 1 calc R U . . .
H29C H 0.2363 0.4208 0.5353 0.067 Uiso 1 1 calc R U . . .
C30 C 0.00421(17) 0.58603(17) 0.7636(2) 0.0308(7) Uani 1 1 d . . . . .
H30A H 0.0223 0.6029 0.8171 0.037 Uiso 1 1 calc R U . . .
H30B H 0.0267 0.6147 0.7216 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0728(2) 0.59307(18) 0.7576(2) 0.0370(8) Uani 1 1 d . . . . .
C41 C 0.44441(16) 0.64340(15) 0.77136(17) 0.0232(6) Uani 1 1 d . . . . .
C43 C 0.46810(17) 0.75790(16) 0.76415(18) 0.0283(7) Uani 1 1 d . . . . .
H43 H 0.4931 0.8001 0.7546 0.034 Uiso 1 1 calc R U . . .
C44 C 0.40057(17) 0.75101(16) 0.79282(19) 0.0292(7) Uani 1 1 d . . . . .
H44 H 0.3686 0.7874 0.8072 0.035 Uiso 1 1 calc R U . . .
C46 C 0.56415(16) 0.67545(16) 0.71833(19) 0.0272(7) Uani 1 1 d . . . . .
C47 C 0.56716(18) 0.66092(17) 0.63636(19) 0.0317(7) Uani 1 1 d . . . . .
C48 C 0.6355(2) 0.64508(19) 0.6068(2) 0.0425(9) Uani 1 1 d . . . . .
H48 H 0.6398 0.6345 0.5511 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6965(2) 0.6445(2) 0.6570(2) 0.0503(10) Uani 1 1 d . . . . .
H49 H 0.7424 0.6334 0.6356 0.060 Uiso 1 1 calc R U . . .
C50 C 0.69230(19) 0.6599(2) 0.7381(2) 0.0444(9) Uani 1 1 d . . . . .
H50 H 0.7354 0.6599 0.7716 0.053 Uiso 1 1 calc R U . . .
C51 C 0.62540(17) 0.67556(18) 0.7715(2) 0.0334(8) Uani 1 1 d . . . . .
C52 C 0.5003(2) 0.6609(2) 0.5797(2) 0.0422(9) Uani 1 1 d . . . . .
H52 H 0.4573 0.6757 0.6109 0.051 Uiso 1 1 calc R U . . .
C53 C 0.5096(2) 0.7121(2) 0.5102(2) 0.0558(11) Uani 1 1 d . . . . .
H53A H 0.5492 0.6965 0.4766 0.067 Uiso 1 1 calc R U . . .
H53B H 0.5212 0.7582 0.5323 0.067 Uiso 1 1 calc R U . . .
H53C H 0.4642 0.7146 0.4774 0.067 Uiso 1 1 calc R U . . .
C54 C 0.4856(3) 0.5877(2) 0.5468(2) 0.0599(12) Uani 1 1 d . . . . .
H54A H 0.4801 0.5555 0.5920 0.072 Uiso 1 1 calc R U . . .
H54B H 0.5266 0.5729 0.5146 0.072 Uiso 1 1 calc R U . . .
H54C H 0.4408 0.5879 0.5128 0.072 Uiso 1 1 calc R U . . .
C55 C 0.6195(2) 0.6874(2) 0.8613(2) 0.0446(9) Uani 1 1 d . . . . .
H55 H 0.5745 0.7153 0.8697 0.054 Uiso 1 1 calc R U . . .
C56 C 0.6840(2) 0.7274(2) 0.8985(3) 0.0576(11) Uani 1 1 d . . . . .
H56A H 0.6889 0.7719 0.8705 0.069 Uiso 1 1 calc R U . . .
H56B H 0.7287 0.7002 0.8931 0.069 Uiso 1 1 calc R U . . .
H56C H 0.6759 0.7359 0.9559 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6106(2) 0.6183(3) 0.9040(2) 0.0611(12) Uani 1 1 d . . . . .
H57A H 0.6052 0.6263 0.9619 0.073 Uiso 1 1 calc R U . . .
H57B H 0.6537 0.5895 0.8959 0.073 Uiso 1 1 calc R U . . .
H57C H 0.5672 0.5945 0.8817 0.073 Uiso 1 1 calc R U . . .
C58 C 0.31989(17) 0.64963(16) 0.82191(19) 0.0297(7) Uani 1 1 d . . . . .
C59 C 0.26392(18) 0.64108(18) 0.7633(2) 0.0366(8) Uani 1 1 d . . . . .
C60 C 0.19988(19) 0.6104(2) 0.7883(3) 0.0473(10) Uani 1 1 d . . . . .
H60 H 0.1605 0.6038 0.7503 0.057 Uiso 1 1 calc R U . . .
C61 C 0.1925(2) 0.5894(2) 0.8667(3) 0.0529(11) Uani 1 1 d . . . . .
H61 H 0.1484 0.5682 0.8822 0.064 Uiso 1 1 calc R U . . .
C62 C 0.2483(2) 0.5989(2) 0.9230(2) 0.0480(10) Uani 1 1 d . . . . .
H62 H 0.2420 0.5844 0.9771 0.058 Uiso 1 1 calc R U . . .
C63 C 0.31411(19) 0.62923(18) 0.9024(2) 0.0364(8) Uani 1 1 d . . . . .
C64 C 0.2716(2) 0.6614(2) 0.6757(2) 0.0443(9) Uani 1 1 d . . . . .
H64 H 0.3182 0.6879 0.6719 0.053 Uiso 1 1 calc R U . . .
C65 C 0.2104(2) 0.7080(2) 0.6444(3) 0.0595(12) Uani 1 1 d . . . . .
H65A H 0.2093 0.7503 0.6772 0.071 Uiso 1 1 calc R U . . .
H65B H 0.1638 0.6835 0.6477 0.071 Uiso 1 1 calc R U . . .
H65C H 0.2186 0.7203 0.5880 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2777(3) 0.5968(3) 0.6231(3) 0.0649(13) Uani 1 1 d . . . . .
H66A H 0.2327 0.5697 0.6256 0.078 Uiso 1 1 calc R U . . .
H66B H 0.3190 0.5686 0.6429 0.078 Uiso 1 1 calc R U . . .
H66C H 0.2853 0.6107 0.5671 0.078 Uiso 1 1 calc R U . . .
C67 C 0.3758(2) 0.6380(2) 0.9648(2) 0.0443(9) Uani 1 1 d . . . . .
H67 H 0.4164 0.6627 0.9381 0.053 Uiso 1 1 calc R U . . .
C68 C 0.3517(3) 0.6832(2) 1.0350(2) 0.0624(12) Uani 1 1 d . . . . .
H68A H 0.3094 0.6619 1.0597 0.075 Uiso 1 1 calc R U . . .
H68B H 0.3386 0.7295 1.0149 0.075 Uiso 1 1 calc R U . . .
H68C H 0.3918 0.6870 1.0755 0.075 Uiso 1 1 calc R U . . .
C69 C 0.4049(3) 0.5678(2) 0.9939(3) 0.0630(12) Uani 1 1 d . . . . .
H69A H 0.4215 0.5411 0.9476 0.076 Uiso 1 1 calc R U . . .
H69B H 0.3662 0.5422 1.0202 0.076 Uiso 1 1 calc R U . . .
H69C H 0.4459 0.5750 1.0325 0.076 Uiso 1 1 calc R U . . .
C70 C 0.4630(2) 0.4346(2) 0.7448(3) 0.0668(14) Uani 1 1 d . . . . .
H70A H 0.5149 0.4225 0.7387 0.080 Uiso 1 1 calc R U . . .
H70B H 0.4457 0.4104 0.7933 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4226(3) 0.4122(2) 0.6769(4) 0.0642(14) Uani 1 1 d . . . . .
C81 C 0.6668(3) 0.4854(3) 0.7177(3) 0.0697(13) Uani 1 1 d . . . . .
H81A H 0.6277 0.5199 0.7256 0.084 Uiso 1 1 calc R U . . .
H81B H 0.7138 0.5106 0.7169 0.084 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.017(3) . ?
Au1 C30 2.093(3) . ?
Au41 C41 2.004(3) . ?
Au41 C70 2.060(4) . ?
Cl81 C81 1.738(5) . ?
Cl82 C81 1.749(5) . ?
N2 C1 1.352(4) . ?
N2 C3 1.378(4) . ?
N2 C6 1.447(4) . ?
N5 C1 1.354(4) . ?
N5 C4 1.380(4) . ?
N5 C18 1.445(4) . ?
N31 C31 1.131(5) . ?
N42 C41 1.348(4) . ?
N42 C43 1.381(4) . ?
N42 C46 1.454(4) . ?
N45 C41 1.352(4) . ?
N45 C44 1.383(4) . ?
N45 C58 1.444(4) . ?
N71 C71 1.152(7) . ?
C3 C4 1.348(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.394(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.528(5) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.526(4) . ?
C12 C13 1.519(5) . ?
C12 C14 1.520(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.520(5) . ?
C15 C17 1.523(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.396(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.520(4) . ?
C20 C21 1.375(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.518(4) . ?
C24 C26 1.500(6) . ?
C24 C25 1.537(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(5) . ?
C27 C28 1.529(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.420(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C43 C44 1.350(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C47 1.389(4) . ?
C46 C51 1.404(4) . ?
C47 C48 1.396(5) . ?
C47 C52 1.520(5) . ?
C48 C49 1.372(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(5) . ?
C50 H50 0.9500 . ?
C51 C55 1.512(5) . ?
C52 C53 1.530(5) . ?
C52 C54 1.532(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.519(6) . ?
C55 C56 1.526(5) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.397(5) . ?
C58 C59 1.399(5) . ?
C59 C60 1.393(5) . ?
C59 C64 1.513(5) . ?
C60 C61 1.370(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(5) . ?
C62 H62 0.9500 . ?
C63 C67 1.515(5) . ?
C64 C65 1.516(5) . ?
C64 C66 1.524(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.526(6) . ?
C67 C68 1.531(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.394(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?

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
C1 Au1 C30 176.33(12) . . ?
C41 Au41 C70 177.97(17) . . ?
C1 N2 C3 111.2(2) . . ?
C1 N2 C6 123.4(3) . . ?
C3 N2 C6 125.4(2) . . ?
C1 N5 C4 111.1(3) . . ?
C1 N5 C18 123.1(3) . . ?
C4 N5 C18 125.8(2) . . ?
C41 N42 C43 111.3(2) . . ?
C41 N42 C46 124.0(2) . . ?
C43 N42 C46 124.7(3) . . ?
C41 N45 C44 111.2(2) . . ?
C41 N45 C58 123.6(2) . . ?
C44 N45 C58 125.1(3) . . ?
N2 C1 N5 104.4(3) . . ?
N2 C1 Au1 127.3(2) . . ?
N5 C1 Au1 128.1(2) . . ?
C4 C3 N2 106.7(3) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 106.6(3) . . ?
C3 C4 H4 126.7 . . ?
N5 C4 H4 126.7 . . ?
C11 C6 C7 123.2(3) . . ?
C11 C6 N2 118.3(3) . . ?
C7 C6 N2 118.5(3) . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C12 120.7(3) . . ?
C6 C7 C12 122.6(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C6 116.6(3) . . ?
C10 C11 C15 121.7(3) . . ?
C6 C11 C15 121.7(3) . . ?
C13 C12 C14 110.2(3) . . ?
C13 C12 C7 110.9(3) . . ?
C14 C12 C7 111.2(3) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C7 C12 H12 108.1 . . ?
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 . . ?
C16 C15 C17 111.1(3) . . ?
C16 C15 C11 112.9(3) . . ?
C17 C15 C11 110.6(3) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C11 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.4(3) . . ?
C23 C18 N5 118.4(3) . . ?
C19 C18 N5 118.2(3) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C24 120.3(3) . . ?
C18 C19 C24 122.8(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 116.9(3) . . ?
C22 C23 C27 120.7(3) . . ?
C18 C23 C27 122.3(3) . . ?
C26 C24 C19 111.4(3) . . ?
C26 C24 C25 109.7(3) . . ?
C19 C24 C25 111.3(3) . . ?
C26 C24 H24 108.1 . . ?
C19 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 112.6(3) . . ?
C29 C27 C28 110.8(3) . . ?
C23 C27 C28 109.7(3) . . ?
C29 C27 H27 107.9 . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
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 . . ?
C31 C30 Au1 110.5(2) . . ?
C31 C30 H30A 109.6 . . ?
Au1 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
Au1 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N31 C31 C30 178.7(4) . . ?
N42 C41 N45 104.5(2) . . ?
N42 C41 Au41 127.1(2) . . ?
N45 C41 Au41 128.4(2) . . ?
C44 C43 N42 106.6(3) . . ?
C44 C43 H43 126.7 . . ?
N42 C43 H43 126.7 . . ?
C43 C44 N45 106.4(3) . . ?
C43 C44 H44 126.8 . . ?
N45 C44 H44 126.8 . . ?
C47 C46 C51 123.7(3) . . ?
C47 C46 N42 118.5(3) . . ?
C51 C46 N42 117.8(3) . . ?
C46 C47 C48 117.0(3) . . ?
C46 C47 C52 123.0(3) . . ?
C48 C47 C52 120.0(3) . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 116.5(3) . . ?
C50 C51 C55 121.1(3) . . ?
C46 C51 C55 122.3(3) . . ?
C47 C52 C53 110.8(3) . . ?
C47 C52 C54 110.4(3) . . ?
C53 C52 C54 110.5(3) . . ?
C47 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
C54 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C57 109.8(3) . . ?
C51 C55 C56 113.1(3) . . ?
C57 C55 C56 110.5(3) . . ?
C51 C55 H55 107.8 . . ?
C57 C55 H55 107.8 . . ?
C56 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 123.4(3) . . ?
C63 C58 N45 118.8(3) . . ?
C59 C58 N45 117.8(3) . . ?
C60 C59 C58 116.8(3) . . ?
C60 C59 C64 120.2(3) . . ?
C58 C59 C64 123.0(3) . . ?
C61 C60 C59 121.3(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 121.4(4) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C58 116.5(3) . . ?
C62 C63 C67 120.8(3) . . ?
C58 C63 C67 122.6(3) . . ?
C59 C64 C65 112.8(3) . . ?
C59 C64 C66 110.3(3) . . ?
C65 C64 C66 110.9(3) . . ?
C59 C64 H64 107.5 . . ?
C65 C64 H64 107.5 . . ?
C66 C64 H64 107.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 111.3(3) . . ?
C63 C67 C68 110.7(3) . . ?
C69 C67 C68 111.8(3) . . ?
C63 C67 H67 107.6 . . ?
C69 C67 H67 107.6 . . ?
C68 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 Au41 111.3(3) . . ?
C71 C70 H70A 109.4 . . ?
Au41 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
Au41 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
N71 C71 C70 178.6(5) . . ?
Cl81 C81 Cl82 110.5(3) . . ?
Cl81 C81 H81A 109.5 . . ?
Cl82 C81 H81A 109.5 . . ?
Cl81 C81 H81B 109.5 . . ?
Cl82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?

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
C3 N2 C1 N5 0.4(3) . . . . ?
C6 N2 C1 N5 179.5(3) . . . . ?
C3 N2 C1 Au1 176.0(2) . . . . ?
C6 N2 C1 Au1 -4.9(4) . . . . ?
C4 N5 C1 N2 -0.1(3) . . . . ?
C18 N5 C1 N2 -178.8(3) . . . . ?
C4 N5 C1 Au1 -175.7(2) . . . . ?
C18 N5 C1 Au1 5.6(4) . . . . ?
C1 N2 C3 C4 -0.5(4) . . . . ?
C6 N2 C3 C4 -179.6(3) . . . . ?
N2 C3 C4 N5 0.4(4) . . . . ?
C1 N5 C4 C3 -0.2(4) . . . . ?
C18 N5 C4 C3 178.4(3) . . . . ?
C1 N2 C6 C11 -98.2(4) . . . . ?
C3 N2 C6 C11 80.8(4) . . . . ?
C1 N2 C6 C7 81.3(4) . . . . ?
C3 N2 C6 C7 -99.6(4) . . . . ?
C11 C6 C7 C8 0.8(5) . . . . ?
N2 C6 C7 C8 -178.7(3) . . . . ?
C11 C6 C7 C12 -178.1(3) . . . . ?
N2 C6 C7 C12 2.4(4) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C12 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C6 1.5(5) . . . . ?
C9 C10 C11 C15 179.3(3) . . . . ?
C7 C6 C11 C10 -1.7(5) . . . . ?
N2 C6 C11 C10 177.7(3) . . . . ?
C7 C6 C11 C15 -179.5(3) . . . . ?
N2 C6 C11 C15 0.0(4) . . . . ?
C8 C7 C12 C13 -61.9(4) . . . . ?
C6 C7 C12 C13 116.9(4) . . . . ?
C8 C7 C12 C14 61.1(4) . . . . ?
C6 C7 C12 C14 -120.1(3) . . . . ?
C10 C11 C15 C16 36.9(5) . . . . ?
C6 C11 C15 C16 -145.4(3) . . . . ?
C10 C11 C15 C17 -88.3(4) . . . . ?
C6 C11 C15 C17 89.4(4) . . . . ?
C1 N5 C18 C23 94.4(4) . . . . ?
C4 N5 C18 C23 -84.0(4) . . . . ?
C1 N5 C18 C19 -84.8(4) . . . . ?
C4 N5 C18 C19 96.8(4) . . . . ?
C23 C18 C19 C20 -2.9(5) . . . . ?
N5 C18 C19 C20 176.3(3) . . . . ?
C23 C18 C19 C24 177.8(3) . . . . ?
N5 C18 C19 C24 -3.1(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C24 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C21 C22 C23 C27 178.0(3) . . . . ?
C19 C18 C23 C22 3.0(5) . . . . ?
N5 C18 C23 C22 -176.2(3) . . . . ?
C19 C18 C23 C27 -175.8(3) . . . . ?
N5 C18 C23 C27 5.1(4) . . . . ?
C20 C19 C24 C26 -68.7(4) . . . . ?
C18 C19 C24 C26 110.6(4) . . . . ?
C20 C19 C24 C25 54.2(5) . . . . ?
C18 C19 C24 C25 -126.5(4) . . . . ?
C22 C23 C27 C29 54.4(4) . . . . ?
C18 C23 C27 C29 -126.9(3) . . . . ?
C22 C23 C27 C28 -69.4(4) . . . . ?
C18 C23 C27 C28 109.3(4) . . . . ?
C43 N42 C41 N45 -0.1(3) . . . . ?
C46 N42 C41 N45 -178.4(3) . . . . ?
C43 N42 C41 Au41 177.6(2) . . . . ?
C46 N42 C41 Au41 -0.6(4) . . . . ?
C44 N45 C41 N42 0.3(3) . . . . ?
C58 N45 C41 N42 177.6(3) . . . . ?
C44 N45 C41 Au41 -177.4(2) . . . . ?
C58 N45 C41 Au41 -0.1(4) . . . . ?
C41 N42 C43 C44 -0.1(3) . . . . ?
C46 N42 C43 C44 178.1(3) . . . . ?
N42 C43 C44 N45 0.3(3) . . . . ?
C41 N45 C44 C43 -0.4(4) . . . . ?
C58 N45 C44 C43 -177.6(3) . . . . ?
C41 N42 C46 C47 80.9(4) . . . . ?
C43 N42 C46 C47 -97.2(4) . . . . ?
C41 N42 C46 C51 -99.2(4) . . . . ?
C43 N42 C46 C51 82.7(4) . . . . ?
C51 C46 C47 C48 0.6(5) . . . . ?
N42 C46 C47 C48 -179.5(3) . . . . ?
C51 C46 C47 C52 179.8(3) . . . . ?
N42 C46 C47 C52 -0.2(5) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C52 C47 C48 C49 -179.7(4) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
C49 C50 C51 C46 -0.8(5) . . . . ?
C49 C50 C51 C55 175.5(4) . . . . ?
C47 C46 C51 C50 0.0(5) . . . . ?
N42 C46 C51 C50 -179.9(3) . . . . ?
C47 C46 C51 C55 -176.2(3) . . . . ?
N42 C46 C51 C55 3.8(5) . . . . ?
C46 C47 C52 C53 122.4(4) . . . . ?
C48 C47 C52 C53 -58.3(4) . . . . ?
C46 C47 C52 C54 -114.9(4) . . . . ?
C48 C47 C52 C54 64.4(4) . . . . ?
C50 C51 C55 C57 -85.1(4) . . . . ?
C46 C51 C55 C57 91.0(4) . . . . ?
C50 C51 C55 C56 38.8(5) . . . . ?
C46 C51 C55 C56 -145.2(3) . . . . ?
C41 N45 C58 C63 87.7(4) . . . . ?
C44 N45 C58 C63 -95.4(4) . . . . ?
C41 N45 C58 C59 -91.7(4) . . . . ?
C44 N45 C58 C59 85.3(4) . . . . ?
C63 C58 C59 C60 -0.1(5) . . . . ?
N45 C58 C59 C60 179.2(3) . . . . ?
C63 C58 C59 C64 -178.1(3) . . . . ?
N45 C58 C59 C64 1.2(5) . . . . ?
C58 C59 C60 C61 -0.2(6) . . . . ?
C64 C59 C60 C61 177.8(4) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C58 0.2(6) . . . . ?
C61 C62 C63 C67 -178.7(4) . . . . ?
C59 C58 C63 C62 0.1(5) . . . . ?
N45 C58 C63 C62 -179.2(3) . . . . ?
C59 C58 C63 C67 179.1(3) . . . . ?
N45 C58 C63 C67 -0.2(5) . . . . ?
C60 C59 C64 C65 54.3(5) . . . . ?
C58 C59 C64 C65 -127.9(4) . . . . ?
C60 C59 C64 C66 -70.4(5) . . . . ?
C58 C59 C64 C66 107.5(4) . . . . ?
C62 C63 C67 C69 65.1(4) . . . . ?
C58 C63 C67 C69 -113.9(4) . . . . ?
C62 C63 C67 C68 -59.9(5) . . . . ?
C58 C63 C67 C68 121.2(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1811384'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2016-09-16
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_PLAT971_12                  
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Au1             3.77 eA-3  
RESPONSE: Potentially arising from anisotropy of the crystals, likely not
 stastically significant anyway, given the electron density at the gold atom.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H40 Au N3 O2'
_chemical_formula_moiety         'C29 H40 Au N3 O2'
_chemical_formula_weight         659.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0077(6)
_cell_length_b                   9.9502(8)
_cell_length_c                   17.9844(18)
_cell_angle_alpha                82.893(7)
_cell_angle_beta                 86.365(8)
_cell_angle_gamma                66.360(5)
_cell_volume                     1465.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4487
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660.00
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.859

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            18146
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5308
_reflns_number_gt                4674
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0903
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5308
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0410P)²+3.4957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.63
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.06229(3) 0.43347(3) 0.23793(2) 0.04529(10) Uani 1 1 d . . . . .
O30 O -0.1361(9) 0.8003(7) 0.1948(4) 0.098(2) Uani 1 1 d . . . . .
O31 O -0.1099(9) 0.7692(7) 0.3151(4) 0.097(2) Uani 1 1 d . . . . .
N2 N 0.0300(6) 0.1575(5) 0.3041(3) 0.0403(11) Uani 1 1 d . . . . .
N5 N -0.0392(6) 0.2001(5) 0.1892(3) 0.0406(11) Uani 1 1 d . . . . .
N30 N -0.0518(11) 0.7366(8) 0.2513(4) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.0186(7) 0.2514(6) 0.2418(3) 0.0399(13) Uani 1 1 d . . . . .
C3 C -0.0218(8) 0.0505(7) 0.2908(4) 0.0513(16) Uani 1 1 d . . . . .
H3 H -0.0259 -0.0277 0.3259 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0654(8) 0.0773(7) 0.2192(4) 0.0507(15) Uani 1 1 d . . . . .
H4 H -0.1068 0.0219 0.1937 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0890(8) 0.1714(7) 0.3739(3) 0.0461(14) Uani 1 1 d . . . . .
C7 C -0.0249(9) 0.2379(8) 0.4290(4) 0.0549(16) Uani 1 1 d . . . . .
C8 C 0.0359(11) 0.2503(10) 0.4959(4) 0.074(2) Uani 1 1 d . . . . .
H8 H -0.0372 0.2909 0.5355 0.089 Uiso 1 1 calc R U . . .
C9 C 0.1973(11) 0.2057(10) 0.5057(4) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.2352 0.2182 0.5514 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3072(10) 0.1425(10) 0.4503(4) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.4199 0.1106 0.4587 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2559(8) 0.1250(8) 0.3826(4) 0.0569(17) Uani 1 1 d . . . . .
C12 C -0.2079(9) 0.3007(9) 0.4159(4) 0.0640(19) Uani 1 1 d . . . . .
H12 H -0.2266 0.2650 0.3692 0.077 Uiso 1 1 calc R U . . .
C13 C -0.2969(12) 0.2488(12) 0.4806(6) 0.099(3) Uani 1 1 d . . . . .
H13A H -0.2857 0.2879 0.5264 0.118 Uiso 1 1 calc R U . . .
H13B H -0.2502 0.1407 0.4883 0.118 Uiso 1 1 calc R U . . .
H13C H -0.4119 0.2844 0.4687 0.118 Uiso 1 1 calc R U . . .
C14 C -0.2752(11) 0.4671(10) 0.4049(7) 0.099(3) Uani 1 1 d . . . . .
H14A H -0.2626 0.5043 0.4510 0.119 Uiso 1 1 calc R U . . .
H14B H -0.3904 0.5056 0.3928 0.119 Uiso 1 1 calc R U . . .
H14C H -0.2164 0.4993 0.3637 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3769(8) 0.0529(9) 0.3218(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.3179 0.0790 0.2734 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4489(11) -0.1124(10) 0.3380(6) 0.086(3) Uani 1 1 d . . . . .
H16A H 0.3634 -0.1495 0.3373 0.104 Uiso 1 1 calc R U . . .
H16B H 0.4989 -0.1403 0.3875 0.104 Uiso 1 1 calc R U . . .
H16C H 0.5314 -0.1552 0.2997 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5138(12) 0.1068(11) 0.3119(7) 0.106(4) Uani 1 1 d . . . . .
H17A H 0.5823 0.0707 0.3562 0.127 Uiso 1 1 calc R U . . .
H17B H 0.4680 0.2149 0.3055 0.127 Uiso 1 1 calc R U . . .
H17C H 0.5790 0.0694 0.2675 0.127 Uiso 1 1 calc R U . . .
C18 C -0.0675(7) 0.2683(7) 0.1130(3) 0.0435(14) Uani 1 1 d . . . . .
C19 C -0.2118(8) 0.3924(8) 0.0988(4) 0.0497(15) Uani 1 1 d . . . . .
C20 C -0.2317(10) 0.4598(9) 0.0247(4) 0.068(2) Uani 1 1 d . . . . .
H20 H -0.3279 0.5443 0.0122 0.081 Uiso 1 1 calc R U . . .
C21 C -0.1184(12) 0.4084(11) -0.0296(4) 0.079(2) Uani 1 1 d . . . . .
H21 H -0.1349 0.4586 -0.0788 0.094 Uiso 1 1 calc R U . . .
C22 C 0.0213(10) 0.2832(10) -0.0138(4) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.0988 0.2475 -0.0527 0.084 Uiso 1 1 calc R U . . .
C23 C 0.0500(8) 0.2086(8) 0.0584(4) 0.0559(17) Uani 1 1 d . . . . .
C24 C -0.3436(8) 0.4477(8) 0.1572(4) 0.0572(17) Uani 1 1 d . . . . .
H24 H -0.2967 0.3947 0.2066 0.069 Uiso 1 1 calc R U . . .
C25 C -0.4815(11) 0.4050(14) 0.1434(6) 0.105(3) Uani 1 1 d . . . . .
H25A H -0.4388 0.2995 0.1376 0.126 Uiso 1 1 calc R U . . .
H25B H -0.5374 0.4619 0.0976 0.126 Uiso 1 1 calc R U . . .
H25C H -0.5578 0.4260 0.1860 0.126 Uiso 1 1 calc R U . . .
C26 C -0.3984(15) 0.6105(11) 0.1633(7) 0.119(4) Uani 1 1 d . . . . .
H26A H -0.4593 0.6670 0.1186 0.143 Uiso 1 1 calc R U . . .
H26B H -0.3035 0.6338 0.1675 0.143 Uiso 1 1 calc R U . . .
H26C H -0.4680 0.6364 0.2079 0.143 Uiso 1 1 calc R U . . .
C27 C 0.2045(9) 0.0746(9) 0.0771(5) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.1885 0.0257 0.1272 0.083 Uiso 1 1 calc R U . . .
C28 C 0.2448(13) -0.0385(12) 0.0199(7) 0.115(4) Uani 1 1 d . . . . .
H28A H 0.3425 -0.1254 0.0354 0.138 Uiso 1 1 calc R U . . .
H28B H 0.2638 0.0061 -0.0296 0.138 Uiso 1 1 calc R U . . .
H28C H 0.1539 -0.0680 0.0174 0.138 Uiso 1 1 calc R U . . .
C29 C 0.3449(10) 0.1196(12) 0.0829(6) 0.094(3) Uani 1 1 d . . . . .
H29A H 0.4430 0.0317 0.0967 0.113 Uiso 1 1 calc R U . . .
H29B H 0.3199 0.1878 0.1212 0.113 Uiso 1 1 calc R U . . .
H29C H 0.3628 0.1684 0.0345 0.113 Uiso 1 1 calc R U . . .
C30 C 0.1029(10) 0.6239(9) 0.2440(4) 0.0643(19) Uani 1 1 d . . . . .
H30 H 0.1552 0.6468 0.1963 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2121(12) 0.6049(11) 0.3098(6) 0.091(3) Uani 1 1 d . . . . .
H31A H 0.1694 0.5681 0.3556 0.109 Uiso 1 1 calc R U . . .
H31B H 0.2147 0.7003 0.3163 0.109 Uiso 1 1 calc R U . . .
H31C H 0.3221 0.5342 0.2995 0.109 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.995(6) . ?
Au1 C30 2.085(7) . ?
O30 N30 1.250(9) . ?
O31 N30 1.256(9) . ?
N2 C1 1.347(7) . ?
N2 C3 1.373(8) . ?
N2 C6 1.437(7) . ?
N5 C1 1.350(7) . ?
N5 C4 1.376(8) . ?
N5 C18 1.441(7) . ?
N30 C30 1.405(11) . ?
C3 C4 1.333(10) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.398(9) . ?
C6 C7 1.399(9) . ?
C7 C8 1.393(10) . ?
C7 C12 1.533(10) . ?
C8 C9 1.355(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(10) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(11) . ?
C12 C14 1.509(12) . ?
C12 C13 1.525(11) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.504(12) . ?
C15 C17 1.522(12) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.395(9) . ?
C18 C19 1.399(9) . ?
C19 C20 1.404(9) . ?
C19 C24 1.509(9) . ?
C20 C21 1.354(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(10) . ?
C22 H22 0.9500 . ?
C23 C27 1.513(10) . ?
C24 C25 1.507(11) . ?
C24 C26 1.509(12) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.514(11) . ?
C27 C28 1.539(13) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(12) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C1 Au1 C30 174.9(3) . . ?
C1 N2 C3 110.8(5) . . ?
C1 N2 C6 123.1(5) . . ?
C3 N2 C6 126.1(5) . . ?
C1 N5 C4 110.3(5) . . ?
C1 N5 C18 123.1(5) . . ?
C4 N5 C18 126.7(5) . . ?
O30 N30 O31 119.2(9) . . ?
O30 N30 C30 120.6(7) . . ?
O31 N30 C30 120.1(8) . . ?
N2 C1 N5 104.9(5) . . ?
N2 C1 Au1 124.4(4) . . ?
N5 C1 Au1 130.5(4) . . ?
C4 C3 N2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 107.2(6) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C11 C6 C7 123.0(6) . . ?
C11 C6 N2 118.9(6) . . ?
C7 C6 N2 118.0(5) . . ?
C8 C7 C6 116.7(7) . . ?
C8 C7 C12 120.9(7) . . ?
C6 C7 C12 122.3(6) . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 117.0(7) . . ?
C10 C11 C15 121.1(6) . . ?
C6 C11 C15 121.8(6) . . ?
C14 C12 C13 110.1(7) . . ?
C14 C12 C7 110.3(7) . . ?
C13 C12 C7 111.6(7) . . ?
C14 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C7 C12 H12 108.2 . . ?
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 . . ?
C16 C15 C11 111.4(6) . . ?
C16 C15 C17 108.8(7) . . ?
C11 C15 C17 112.4(8) . . ?
C16 C15 H15 108.0 . . ?
C11 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 124.0(6) . . ?
C23 C18 N5 118.6(5) . . ?
C19 C18 N5 117.4(5) . . ?
C18 C19 C20 115.7(6) . . ?
C18 C19 C24 123.2(6) . . ?
C20 C19 C24 121.0(6) . . ?
C21 C20 C19 122.2(7) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.9(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 116.6(7) . . ?
C18 C23 C27 121.7(6) . . ?
C22 C23 C27 121.6(7) . . ?
C25 C24 C26 112.8(8) . . ?
C25 C24 C19 109.8(6) . . ?
C26 C24 C19 113.0(7) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C19 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 110.7(7) . . ?
C23 C27 C28 112.1(7) . . ?
C29 C27 C28 110.3(7) . . ?
C23 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
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 . . ?
N30 C30 C31 112.3(7) . . ?
N30 C30 Au1 105.3(5) . . ?
C31 C30 Au1 111.3(6) . . ?
N30 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
Au1 C30 H30 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N5 -0.8(7) . . . . ?
C6 N2 C1 N5 179.3(5) . . . . ?
C3 N2 C1 Au1 174.4(4) . . . . ?
C6 N2 C1 Au1 -5.5(8) . . . . ?
C4 N5 C1 N2 0.9(7) . . . . ?
C18 N5 C1 N2 -179.1(5) . . . . ?
C4 N5 C1 Au1 -173.8(5) . . . . ?
C18 N5 C1 Au1 6.2(8) . . . . ?
C1 N2 C3 C4 0.3(7) . . . . ?
C6 N2 C3 C4 -179.8(6) . . . . ?
N2 C3 C4 N5 0.3(8) . . . . ?
C1 N5 C4 C3 -0.8(7) . . . . ?
C18 N5 C4 C3 179.3(6) . . . . ?
C1 N2 C6 C11 -77.7(8) . . . . ?
C3 N2 C6 C11 102.4(7) . . . . ?
C1 N2 C6 C7 99.2(7) . . . . ?
C3 N2 C6 C7 -80.7(8) . . . . ?
C11 C6 C7 C8 -3.0(10) . . . . ?
N2 C6 C7 C8 -179.7(6) . . . . ?
C11 C6 C7 C12 174.4(7) . . . . ?
N2 C6 C7 C12 -2.4(9) . . . . ?
C6 C7 C8 C9 2.7(12) . . . . ?
C12 C7 C8 C9 -174.7(8) . . . . ?
C7 C8 C9 C10 -1.8(14) . . . . ?
C8 C9 C10 C11 1.1(13) . . . . ?
C9 C10 C11 C6 -1.2(11) . . . . ?
C9 C10 C11 C15 -178.9(8) . . . . ?
C7 C6 C11 C10 2.3(10) . . . . ?
N2 C6 C11 C10 179.0(6) . . . . ?
C7 C6 C11 C15 179.9(6) . . . . ?
N2 C6 C11 C15 -3.3(10) . . . . ?
C8 C7 C12 C14 71.7(10) . . . . ?
C6 C7 C12 C14 -105.5(8) . . . . ?
C8 C7 C12 C13 -51.0(10) . . . . ?
C6 C7 C12 C13 131.7(8) . . . . ?
C10 C11 C15 C16 79.0(9) . . . . ?
C6 C11 C15 C16 -98.6(8) . . . . ?
C10 C11 C15 C17 -43.4(10) . . . . ?
C6 C11 C15 C17 139.0(8) . . . . ?
C1 N5 C18 C23 98.2(7) . . . . ?
C4 N5 C18 C23 -81.8(8) . . . . ?
C1 N5 C18 C19 -81.1(7) . . . . ?
C4 N5 C18 C19 98.9(7) . . . . ?
C23 C18 C19 C20 -2.1(10) . . . . ?
N5 C18 C19 C20 177.2(6) . . . . ?
C23 C18 C19 C24 174.7(6) . . . . ?
N5 C18 C19 C24 -6.0(9) . . . . ?
C18 C19 C20 C21 -0.2(11) . . . . ?
C24 C19 C20 C21 -177.0(7) . . . . ?
C19 C20 C21 C22 1.7(13) . . . . ?
C20 C21 C22 C23 -1.1(13) . . . . ?
C19 C18 C23 C22 2.7(10) . . . . ?
N5 C18 C23 C22 -176.6(6) . . . . ?
C19 C18 C23 C27 179.6(6) . . . . ?
N5 C18 C23 C27 0.3(9) . . . . ?
C21 C22 C23 C18 -1.0(11) . . . . ?
C21 C22 C23 C27 -177.9(8) . . . . ?
C18 C19 C24 C25 -103.4(8) . . . . ?
C20 C19 C24 C25 73.2(9) . . . . ?
C18 C19 C24 C26 129.6(8) . . . . ?
C20 C19 C24 C26 -53.8(10) . . . . ?
C18 C23 C27 C29 -101.4(8) . . . . ?
C22 C23 C27 C29 75.4(10) . . . . ?
C18 C23 C27 C28 135.0(8) . . . . ?
C22 C23 C27 C28 -48.3(10) . . . . ?
O30 N30 C30 C31 156.1(7) . . . . ?
O31 N30 C30 C31 -27.4(10) . . . . ?
O30 N30 C30 Au1 -82.5(7) . . . . ?
O31 N30 C30 Au1 93.9(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1811381'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2016-10-11
_audit_creation_method           'by CrystalStructure 4.2'


_chemical_formula_sum            'C30 H37 Au N4'
_chemical_formula_moiety         'C30 H37 Au N4'
_chemical_formula_weight         650.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.124(2)
_cell_length_b                   10.042(2)
_cell_length_c                   18.195(4)
_cell_angle_alpha                95.388(2)
_cell_angle_beta                 95.668(3)
_cell_angle_gamma                116.658(5)
_cell_volume                     1464.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4333
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648.00
_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            35281
_diffrn_reflns_av_R_equivalents  0.2037
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5322
_reflns_number_gt                4720
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1591
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5322
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0632P)²+16.1824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49545(4) 0.45087(4) 0.26944(2) 0.02680(16) Uani 1 1 d . . . . .
N2 N 0.2099(9) 0.1613(9) 0.1849(4) 0.0235(17) Uani 1 1 d . . . . .
N5 N 0.1683(10) 0.2012(9) 0.2977(4) 0.0261(17) Uani 1 1 d . . . . .
N31 N 0.8642(12) 0.6630(11) 0.1701(5) 0.040(2) Uani 1 1 d . . . . .
N32 N 0.6428(12) 0.8731(11) 0.3174(6) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.2781(11) 0.2591(10) 0.2506(5) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.0557(11) 0.0449(11) 0.1918(6) 0.026(2) Uani 1 1 d . . . . .
H3 H -0.0179 -0.0368 0.1541 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0319(13) 0.0711(11) 0.2619(6) 0.032(2) Uani 1 1 d . . . . .
H4 H -0.0624 0.0107 0.2834 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2798(12) 0.1857(11) 0.1160(5) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.4078(12) 0.1446(11) 0.1067(5) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.4735(13) 0.1709(12) 0.0400(6) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.5586 0.1448 0.0304 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4139(14) 0.2359(13) -0.0131(6) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.4598 0.2527 -0.0580 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2911(13) 0.2754(12) -0.0015(6) 0.031(2) Uani 1 1 d . . . . .
H10 H 0.2538 0.3189 -0.0385 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2193(12) 0.2523(11) 0.0647(6) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.4721(13) 0.0777(12) 0.1660(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.4676 0.1252 0.2160 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3580(15) -0.0940(13) 0.1586(6) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.4011 -0.1351 0.1970 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2455 -0.1123 0.1651 0.050 Uiso 1 1 calc R U . . .
H13C H 0.3552 -0.1433 0.1090 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6503(13) 0.1099(14) 0.1643(6) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.6848 0.0643 0.2034 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6594 0.0670 0.1154 0.047 Uiso 1 1 calc R U . . .
H14C H 0.7221 0.2192 0.1731 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0917(13) 0.3047(11) 0.0790(6) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.0461 0.2654 0.1246 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0526(13) 0.2408(14) 0.0141(7) 0.042(3) Uani 1 1 d . . . . .
H16A H -0.1332 0.2765 0.0249 0.050 Uiso 1 1 calc R U . . .
H16B H -0.0106 0.2745 -0.0318 0.050 Uiso 1 1 calc R U . . .
H16C H -0.1065 0.1303 0.0077 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1712(15) 0.4773(13) 0.0947(7) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.0860 0.5082 0.1038 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2575 0.5150 0.1389 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2208 0.5190 0.0515 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1992(12) 0.2760(11) 0.3744(5) 0.028(2) Uani 1 1 d . . . . .
C19 C 0.1656(12) 0.3996(11) 0.3868(5) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.2073(14) 0.4746(12) 0.4604(6) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.1855 0.5577 0.4714 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2799(14) 0.4309(14) 0.5178(6) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.3105 0.4860 0.5669 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3077(15) 0.3062(13) 0.5032(6) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.3580 0.2778 0.5428 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2636(13) 0.2214(12) 0.4316(6) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.0798(13) 0.4431(12) 0.3250(6) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.0772 0.3847 0.2768 0.041 Uiso 1 1 calc R U . . .
C25 C -0.1004(16) 0.3963(17) 0.3352(7) 0.051(3) Uani 1 1 d . . . . .
H25A H -0.1544 0.4251 0.2949 0.061 Uiso 1 1 calc R U . . .
H25B H -0.1597 0.2868 0.3338 0.061 Uiso 1 1 calc R U . . .
H25C H -0.1024 0.4471 0.3835 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1750(18) 0.6108(15) 0.3189(8) 0.059(4) Uani 1 1 d . . . . .
H26A H 0.1154 0.6341 0.2784 0.071 Uiso 1 1 calc R U . . .
H26B H 0.1840 0.6716 0.3661 0.071 Uiso 1 1 calc R U . . .
H26C H 0.2864 0.6342 0.3082 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2945(15) 0.0860(13) 0.4159(6) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.2417 0.0362 0.3633 0.049 Uiso 1 1 calc R U . . .
C28 C 0.210(2) -0.0288(15) 0.4682(8) 0.058(4) Uani 1 1 d . . . . .
H28A H 0.2302 -0.1161 0.4578 0.070 Uiso 1 1 calc R U . . .
H28B H 0.2556 0.0188 0.5204 0.070 Uiso 1 1 calc R U . . .
H28C H 0.0900 -0.0620 0.4597 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4802(18) 0.1333(18) 0.4222(10) 0.069(4) Uani 1 1 d . . . . .
H29A H 0.4962 0.0435 0.4117 0.083 Uiso 1 1 calc R U . . .
H29B H 0.5277 0.2011 0.3860 0.083 Uiso 1 1 calc R U . . .
H29C H 0.5357 0.1855 0.4729 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7195(12) 0.6548(10) 0.2873(6) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.7936 0.6549 0.3317 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8012(13) 0.6638(12) 0.2219(6) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.6783(14) 0.7783(13) 0.3035(6) 0.038(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.018(9) . ?
Au1 C30 2.113(9) . ?
N2 C1 1.367(12) . ?
N2 C3 1.396(12) . ?
N2 C6 1.453(12) . ?
N5 C1 1.347(13) . ?
N5 C4 1.379(13) . ?
N5 C18 1.459(12) . ?
N31 C31 1.153(14) . ?
N32 C32 1.150(15) . ?
C3 C4 1.337(15) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.404(14) . ?
C6 C7 1.421(14) . ?
C7 C8 1.403(14) . ?
C7 C12 1.525(14) . ?
C8 C9 1.409(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(14) . ?
C10 H10 0.9500 . ?
C11 C15 1.511(14) . ?
C12 C14 1.512(14) . ?
C12 C13 1.546(15) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.527(15) . ?
C15 C17 1.533(15) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(14) . ?
C18 C23 1.416(15) . ?
C19 C20 1.398(14) . ?
C19 C24 1.515(14) . ?
C20 C21 1.390(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(15) . ?
C22 H22 0.9500 . ?
C23 C27 1.516(14) . ?
C24 C25 1.530(16) . ?
C24 C26 1.532(16) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.529(18) . ?
C27 C28 1.545(18) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.454(15) . ?
C30 C32 1.462(16) . ?
C30 H30 1.0000 . ?

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
C1 Au1 C30 178.3(4) . . ?
C1 N2 C3 109.9(8) . . ?
C1 N2 C6 124.3(8) . . ?
C3 N2 C6 125.4(8) . . ?
C1 N5 C4 110.4(8) . . ?
C1 N5 C18 121.2(8) . . ?
C4 N5 C18 128.4(9) . . ?
N5 C1 N2 105.3(8) . . ?
N5 C1 Au1 128.7(7) . . ?
N2 C1 Au1 126.0(7) . . ?
C4 C3 N2 106.4(9) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 108.0(9) . . ?
C3 C4 H4 126.0 . . ?
N5 C4 H4 126.0 . . ?
C11 C6 C7 124.9(9) . . ?
C11 C6 N2 117.5(9) . . ?
C7 C6 N2 117.6(9) . . ?
C8 C7 C6 116.1(9) . . ?
C8 C7 C12 121.6(9) . . ?
C6 C7 C12 122.3(9) . . ?
C7 C8 C9 120.3(10) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.7(10) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 121.0(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 116.0(9) . . ?
C6 C11 C15 123.4(9) . . ?
C10 C11 C15 120.6(9) . . ?
C7 C12 C14 113.1(9) . . ?
C7 C12 C13 110.5(8) . . ?
C14 C12 C13 110.5(9) . . ?
C7 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
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 . . ?
C11 C15 C16 111.2(9) . . ?
C11 C15 C17 111.1(9) . . ?
C16 C15 C17 111.1(9) . . ?
C11 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 124.1(9) . . ?
C19 C18 N5 118.0(8) . . ?
C23 C18 N5 117.9(8) . . ?
C20 C19 C18 116.3(9) . . ?
C20 C19 C24 121.7(9) . . ?
C18 C19 C24 121.9(9) . . ?
C21 C20 C19 121.8(10) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 119.9(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.8(10) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 115.9(9) . . ?
C22 C23 C27 121.7(10) . . ?
C18 C23 C27 122.3(9) . . ?
C19 C24 C25 110.3(9) . . ?
C19 C24 C26 112.1(9) . . ?
C25 C24 C26 112.1(10) . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.4(10) . . ?
C23 C27 C28 109.8(10) . . ?
C29 C27 C28 112.0(11) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
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 . . ?
C31 C30 C32 113.4(9) . . ?
C31 C30 Au1 108.9(7) . . ?
C32 C30 Au1 107.5(7) . . ?
C31 C30 H30 109.0 . . ?
C32 C30 H30 109.0 . . ?
Au1 C30 H30 109.0 . . ?
N31 C31 C30 176.3(12) . . ?
N32 C32 C30 178.1(12) . . ?

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
C4 N5 C1 N2 -1.2(10) . . . . ?
C18 N5 C1 N2 179.9(8) . . . . ?
C4 N5 C1 Au1 177.5(7) . . . . ?
C18 N5 C1 Au1 -1.4(13) . . . . ?
C3 N2 C1 N5 1.3(10) . . . . ?
C6 N2 C1 N5 174.7(8) . . . . ?
C3 N2 C1 Au1 -177.4(7) . . . . ?
C6 N2 C1 Au1 -4.0(13) . . . . ?
C1 N2 C3 C4 -0.9(11) . . . . ?
C6 N2 C3 C4 -174.2(9) . . . . ?
N2 C3 C4 N5 0.2(11) . . . . ?
C1 N5 C4 C3 0.6(11) . . . . ?
C18 N5 C4 C3 179.4(9) . . . . ?
C1 N2 C6 C11 -94.7(11) . . . . ?
C3 N2 C6 C11 77.7(12) . . . . ?
C1 N2 C6 C7 83.5(11) . . . . ?
C3 N2 C6 C7 -104.1(11) . . . . ?
C11 C6 C7 C8 -1.5(14) . . . . ?
N2 C6 C7 C8 -179.5(8) . . . . ?
C11 C6 C7 C12 177.8(9) . . . . ?
N2 C6 C7 C12 -0.2(13) . . . . ?
C6 C7 C8 C9 0.6(14) . . . . ?
C12 C7 C8 C9 -178.7(9) . . . . ?
C7 C8 C9 C10 0.1(16) . . . . ?
C8 C9 C10 C11 0.0(16) . . . . ?
C7 C6 C11 C10 1.5(14) . . . . ?
N2 C6 C11 C10 179.6(8) . . . . ?
C7 C6 C11 C15 -175.5(9) . . . . ?
N2 C6 C11 C15 2.6(14) . . . . ?
C9 C10 C11 C6 -0.8(15) . . . . ?
C9 C10 C11 C15 176.3(10) . . . . ?
C8 C7 C12 C14 26.5(13) . . . . ?
C6 C7 C12 C14 -152.7(10) . . . . ?
C8 C7 C12 C13 -98.0(11) . . . . ?
C6 C7 C12 C13 82.8(12) . . . . ?
C6 C11 C15 C16 -128.6(10) . . . . ?
C10 C11 C15 C16 54.5(13) . . . . ?
C6 C11 C15 C17 107.1(11) . . . . ?
C10 C11 C15 C17 -69.8(12) . . . . ?
C1 N5 C18 C19 80.2(12) . . . . ?
C4 N5 C18 C19 -98.4(12) . . . . ?
C1 N5 C18 C23 -98.7(11) . . . . ?
C4 N5 C18 C23 82.6(13) . . . . ?
C23 C18 C19 C20 3.1(16) . . . . ?
N5 C18 C19 C20 -175.8(9) . . . . ?
C23 C18 C19 C24 -173.3(10) . . . . ?
N5 C18 C19 C24 7.8(14) . . . . ?
C18 C19 C20 C21 0.9(16) . . . . ?
C24 C19 C20 C21 177.3(10) . . . . ?
C19 C20 C21 C22 -2.2(18) . . . . ?
C20 C21 C22 C23 -0.4(18) . . . . ?
C21 C22 C23 C18 3.9(17) . . . . ?
C21 C22 C23 C27 179.8(11) . . . . ?
C19 C18 C23 C22 -5.4(16) . . . . ?
N5 C18 C23 C22 173.5(9) . . . . ?
C19 C18 C23 C27 178.8(10) . . . . ?
N5 C18 C23 C27 -2.4(15) . . . . ?
C20 C19 C24 C25 -71.1(13) . . . . ?
C18 C19 C24 C25 105.1(12) . . . . ?
C20 C19 C24 C26 54.6(14) . . . . ?
C18 C19 C24 C26 -129.2(11) . . . . ?
C22 C23 C27 C29 -68.4(15) . . . . ?
C18 C23 C27 C29 107.2(13) . . . . ?
C22 C23 C27 C28 56.3(15) . . . . ?
C18 C23 C27 C28 -128.1(12) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1811382'
loop_
_audit_author_name
_audit_author_address
'David Cordes' 'University of St Andrews'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2016-09-15
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H42 Au N3'
_chemical_formula_moiety         'C35 H42 Au N3'
_chemical_formula_weight         701.70
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4018(10)
_cell_length_b                   17.0518(16)
_cell_length_c                   10.6058(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.126(3)
_cell_angle_gamma                90.0000
_cell_volume                     1624.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5530
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704.00
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.913

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            20048
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5874
_reflns_number_gt                5382
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.967

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0368
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5874
_refine_ls_number_parameters     360
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.81253(2) 0.75703(2) 0.77686(2) 0.02837(6) Uani 1 1 d . . . . .
N2 N 1.0904(4) 0.6599(2) 0.8894(4) 0.0248(9) Uani 1 1 d . . . . .
N5 N 0.8959(4) 0.5892(2) 0.8673(4) 0.0239(9) Uani 1 1 d . . . . .
N31 N 0.6743(8) 0.9561(4) 0.8650(8) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.9402(6) 0.6625(3) 0.8488(5) 0.0236(11) Uani 1 1 d . . . . .
C3 C 1.1392(6) 0.5857(3) 0.9356(5) 0.0283(11) Uani 1 1 d . . . . .
H3 H 1.2397 0.5692 0.9706 0.034 Uiso 1 1 calc R U . . .
C4 C 1.0183(5) 0.5420(3) 0.9215(5) 0.0268(11) Uani 1 1 d . . . . .
H4 H 1.0164 0.4882 0.9444 0.032 Uiso 1 1 calc R U . . .
C6 C 1.1872(5) 0.7270(3) 0.8969(5) 0.0301(12) Uani 1 1 d . . . . .
C7 C 1.2206(6) 0.7727(4) 1.0112(5) 0.0356(18) Uani 1 1 d . . . . .
C8 C 1.3111(7) 0.8371(4) 1.0172(7) 0.0540(17) Uani 1 1 d . . . . .
H8 H 1.3364 0.8693 1.0937 0.065 Uiso 1 1 calc R U . . .
C9 C 1.3651(8) 0.8550(4) 0.9135(8) 0.062(2) Uani 1 1 d . . . . .
H9 H 1.4276 0.8995 0.9191 0.074 Uiso 1 1 calc R U . . .
C10 C 1.3298(8) 0.8095(4) 0.8023(7) 0.0535(18) Uani 1 1 d . . . . .
H10 H 1.3676 0.8235 0.7315 0.064 Uiso 1 1 calc R U . . .
C11 C 1.2397(6) 0.7432(4) 0.7899(5) 0.0327(17) Uani 1 1 d . . . . .
C12 C 1.1633(6) 0.7514(8) 1.1272(5) 0.0440(14) Uani 1 1 d . . . . .
H12 H 1.1017 0.7027 1.1040 0.053 Uiso 1 1 calc R U . . .
C13 C 1.2935(9) 0.7346(6) 1.2497(7) 0.080(4) Uani 1 1 d . . . . .
H13A H 1.3566 0.7813 1.2726 0.096 Uiso 1 1 calc R U . . .
H13B H 1.3522 0.6908 1.2316 0.096 Uiso 1 1 calc R U . . .
H13C H 1.2554 0.7208 1.3234 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0651(8) 0.8168(4) 1.1543(7) 0.0610(18) Uani 1 1 d . . . . .
H14A H 0.9793 0.8247 1.0762 0.073 Uiso 1 1 calc R U . . .
H14B H 1.1228 0.8655 1.1745 0.073 Uiso 1 1 calc R U . . .
H14C H 1.0302 0.8023 1.2295 0.073 Uiso 1 1 calc R U . . .
C15 C 1.2036(7) 0.6934(3) 0.6666(5) 0.0382(13) Uani 1 1 d . . . . .
H15 H 1.1733 0.6405 0.6902 0.046 Uiso 1 1 calc R U . . .
C16 C 1.3355(7) 0.6819(4) 0.6150(6) 0.0468(15) Uani 1 1 d . . . . .
H16A H 1.3128 0.6408 0.5473 0.056 Uiso 1 1 calc R U . . .
H16B H 1.4223 0.6663 0.6876 0.056 Uiso 1 1 calc R U . . .
H16C H 1.3570 0.7311 0.5764 0.056 Uiso 1 1 calc R U . . .
C17 C 1.0718(7) 0.7274(4) 0.5611(6) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.9854 0.7301 0.5948 0.072 Uiso 1 1 calc R U . . .
H17B H 1.0483 0.6939 0.4827 0.072 Uiso 1 1 calc R U . . .
H17C H 1.0966 0.7803 0.5379 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7438(6) 0.5646(3) 0.8485(6) 0.0255(12) Uani 1 1 d . . . . .
C19 C 0.6855(6) 0.5739(3) 0.9543(6) 0.0298(12) Uani 1 1 d . . . . .
C20 C 0.5431(6) 0.5454(3) 0.9379(5) 0.0324(12) Uani 1 1 d . . . . .
H20 H 0.4995 0.5509 1.0076 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4642(6) 0.5094(3) 0.8235(6) 0.0366(13) Uani 1 1 d . . . . .
H21 H 0.3681 0.4888 0.8157 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5237(6) 0.5028(3) 0.7188(5) 0.0357(13) Uani 1 1 d . . . . .
H22 H 0.4664 0.4789 0.6390 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6647(5) 0.5303(3) 0.7286(5) 0.0286(11) Uani 1 1 d . . . . .
C24 C 0.7695(7) 0.6145(4) 1.0813(5) 0.0441(15) Uani 1 1 d . . . . .
H24 H 0.8654 0.6344 1.0706 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8068(11) 0.5561(6) 1.1954(7) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.7148 0.5391 1.2128 0.106 Uiso 1 1 calc R U . . .
H25B H 0.8722 0.5812 1.2745 0.106 Uiso 1 1 calc R U . . .
H25C H 0.8574 0.5105 1.1722 0.106 Uiso 1 1 calc R U . . .
C26 C 0.6865(11) 0.6829(5) 1.1121(10) 0.095(3) Uani 1 1 d . . . . .
H26A H 0.5937 0.6646 1.1266 0.114 Uiso 1 1 calc R U . . .
H26B H 0.6635 0.7199 1.0381 0.114 Uiso 1 1 calc R U . . .
H26C H 0.7477 0.7091 1.1919 0.114 Uiso 1 1 calc R U . . .
C27 C 0.7272(6) 0.5273(3) 0.6106(5) 0.0360(13) Uani 1 1 d . . . . .
H27 H 0.8377 0.5331 0.6447 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6932(7) 0.4503(4) 0.5341(6) 0.0486(16) Uani 1 1 d . . . . .
H28A H 0.7425 0.4501 0.4645 0.058 Uiso 1 1 calc R U . . .
H28B H 0.5855 0.4451 0.4944 0.058 Uiso 1 1 calc R U . . .
H28C H 0.7300 0.4063 0.5943 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6662(10) 0.5961(4) 0.5187(7) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.6891 0.6453 0.5683 0.074 Uiso 1 1 calc R U . . .
H29B H 0.5580 0.5907 0.4818 0.074 Uiso 1 1 calc R U . . .
H29C H 0.7121 0.5965 0.4469 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6847(6) 0.8533(3) 0.6883(5) 0.0332(13) Uani 1 1 d . . . . .
H30 H 0.5812 0.8346 0.6443 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6778(7) 0.9121(4) 0.7863(7) 0.0400(14) Uani 1 1 d . . . . .
C32 C 0.7492(6) 0.8842(3) 0.5825(6) 0.0331(13) Uani 1 1 d . . . . .
C33 C 0.8396(7) 0.9495(4) 0.5994(6) 0.0459(15) Uani 1 1 d . . . . .
H33 H 0.8602 0.9789 0.6789 0.055 Uiso 1 1 calc R U . . .
C34 C 0.9006(7) 0.9726(4) 0.5010(7) 0.0570(18) Uani 1 1 d . . . . .
H34 H 0.9621 1.0179 0.5139 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8738(7) 0.9315(4) 0.3865(7) 0.0533(17) Uani 1 1 d . . . . .
H35 H 0.9181 0.9472 0.3207 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7827(7) 0.8675(4) 0.3669(6) 0.0510(17) Uani 1 1 d . . . . .
H36 H 0.7623 0.8390 0.2866 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7201(7) 0.8438(3) 0.4632(6) 0.0441(14) Uani 1 1 d . . . . .
H37 H 0.6563 0.7994 0.4480 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.021(5) . ?
Au1 C30 2.087(5) . ?
N2 C1 1.350(7) . ?
N2 C3 1.385(6) . ?
N2 C6 1.449(6) . ?
N5 C1 1.350(6) . ?
N5 C4 1.384(6) . ?
N5 C18 1.446(7) . ?
N31 C31 1.131(9) . ?
C3 C4 1.330(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.391(7) . ?
C6 C7 1.397(7) . ?
C7 C8 1.380(8) . ?
C7 C12 1.525(8) . ?
C8 C9 1.375(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(9) . ?
C10 H10 0.9500 . ?
C11 C15 1.512(8) . ?
C12 C13 1.527(10) . ?
C12 C14 1.529(12) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(8) . ?
C15 C17 1.519(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(8) . ?
C18 C23 1.398(8) . ?
C19 C20 1.386(8) . ?
C19 C24 1.514(8) . ?
C20 C21 1.367(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.531(7) . ?
C24 C26 1.492(10) . ?
C24 C25 1.527(10) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.525(9) . ?
C27 C28 1.527(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.459(9) . ?
C30 C32 1.518(8) . ?
C30 H30 1.0000 . ?
C32 C33 1.381(8) . ?
C32 C37 1.395(8) . ?
C33 C34 1.387(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C30 175.4(2) . . ?
C1 N2 C3 110.4(4) . . ?
C1 N2 C6 124.9(4) . . ?
C3 N2 C6 124.3(4) . . ?
C1 N5 C4 110.1(4) . . ?
C1 N5 C18 125.8(4) . . ?
C4 N5 C18 123.7(4) . . ?
N5 C1 N2 105.2(4) . . ?
N5 C1 Au1 128.2(4) . . ?
N2 C1 Au1 126.6(3) . . ?
C4 C3 N2 106.8(4) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 107.4(4) . . ?
C3 C4 H4 126.3 . . ?
N5 C4 H4 126.3 . . ?
C11 C6 C7 123.6(5) . . ?
C11 C6 N2 118.7(5) . . ?
C7 C6 N2 117.7(4) . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 C12 120.8(6) . . ?
C6 C7 C12 121.7(6) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 115.8(5) . . ?
C6 C11 C15 123.4(5) . . ?
C10 C11 C15 120.8(5) . . ?
C7 C12 C13 110.2(5) . . ?
C7 C12 C14 110.7(8) . . ?
C13 C12 C14 110.8(6) . . ?
C7 C12 H12 108.4 . . ?
C13 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
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 . . ?
C16 C15 C11 112.8(5) . . ?
C16 C15 C17 111.2(5) . . ?
C11 C15 C17 110.4(5) . . ?
C16 C15 H15 107.4 . . ?
C11 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.3(5) . . ?
C19 C18 N5 117.6(5) . . ?
C23 C18 N5 119.1(5) . . ?
C20 C19 C18 117.0(5) . . ?
C20 C19 C24 120.3(5) . . ?
C18 C19 C24 122.8(5) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 116.9(5) . . ?
C22 C23 C27 121.2(5) . . ?
C18 C23 C27 121.9(5) . . ?
C26 C24 C19 112.5(6) . . ?
C26 C24 C25 110.4(6) . . ?
C19 C24 C25 110.1(5) . . ?
C26 C24 H24 107.9 . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.9(5) . . ?
C29 C27 C23 109.5(5) . . ?
C28 C27 C23 113.1(5) . . ?
C29 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C23 C27 H27 108.0 . . ?
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 . . ?
C31 C30 C32 113.5(5) . . ?
C31 C30 Au1 111.1(4) . . ?
C32 C30 Au1 107.6(3) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
Au1 C30 H30 108.1 . . ?
N31 C31 C30 178.0(8) . . ?
C33 C32 C37 117.6(5) . . ?
C33 C32 C30 123.3(5) . . ?
C37 C32 C30 119.0(5) . . ?
C32 C33 C34 120.5(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 121.1(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.4(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 121.0(6) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N5 C1 N2 1.1(5) . . . . ?
C18 N5 C1 N2 174.4(5) . . . . ?
C4 N5 C1 Au1 -178.6(4) . . . . ?
C18 N5 C1 Au1 -5.3(7) . . . . ?
C3 N2 C1 N5 -1.2(5) . . . . ?
C6 N2 C1 N5 -175.2(4) . . . . ?
C3 N2 C1 Au1 178.5(3) . . . . ?
C6 N2 C1 Au1 4.5(7) . . . . ?
C1 N2 C3 C4 0.9(6) . . . . ?
C6 N2 C3 C4 174.9(4) . . . . ?
N2 C3 C4 N5 -0.2(5) . . . . ?
C1 N5 C4 C3 -0.5(6) . . . . ?
C18 N5 C4 C3 -174.1(5) . . . . ?
C1 N2 C6 C11 -93.7(6) . . . . ?
C3 N2 C6 C11 93.1(6) . . . . ?
C1 N2 C6 C7 85.2(6) . . . . ?
C3 N2 C6 C7 -88.0(6) . . . . ?
C11 C6 C7 C8 -0.3(8) . . . . ?
N2 C6 C7 C8 -179.1(5) . . . . ?
C11 C6 C7 C12 -178.6(6) . . . . ?
N2 C6 C7 C12 2.6(8) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C12 C7 C8 C9 178.6(7) . . . . ?
C7 C8 C9 C10 0.2(12) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C7 C6 C11 C10 -0.2(8) . . . . ?
N2 C6 C11 C10 178.7(5) . . . . ?
C7 C6 C11 C15 179.8(5) . . . . ?
N2 C6 C11 C15 -1.3(8) . . . . ?
C9 C10 C11 C6 0.7(10) . . . . ?
C9 C10 C11 C15 -179.3(7) . . . . ?
C8 C7 C12 C13 -60.6(11) . . . . ?
C6 C7 C12 C13 117.7(8) . . . . ?
C8 C7 C12 C14 62.3(7) . . . . ?
C6 C7 C12 C14 -119.4(8) . . . . ?
C6 C11 C15 C16 -139.3(6) . . . . ?
C10 C11 C15 C16 40.7(8) . . . . ?
C6 C11 C15 C17 95.6(7) . . . . ?
C10 C11 C15 C17 -84.4(7) . . . . ?
C1 N5 C18 C19 -86.3(7) . . . . ?
C4 N5 C18 C19 86.2(6) . . . . ?
C1 N5 C18 C23 96.0(6) . . . . ?
C4 N5 C18 C23 -91.5(6) . . . . ?
C23 C18 C19 C20 1.7(9) . . . . ?
N5 C18 C19 C20 -175.9(5) . . . . ?
C23 C18 C19 C24 -177.0(5) . . . . ?
N5 C18 C19 C24 5.4(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C24 C19 C20 C21 179.1(5) . . . . ?
C19 C20 C21 C22 -2.0(8) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C21 C22 C23 C27 -176.5(5) . . . . ?
C19 C18 C23 C22 -2.0(8) . . . . ?
N5 C18 C23 C22 175.6(5) . . . . ?
C19 C18 C23 C27 174.7(5) . . . . ?
N5 C18 C23 C27 -7.7(8) . . . . ?
C20 C19 C24 C26 -56.5(8) . . . . ?
C18 C19 C24 C26 122.1(7) . . . . ?
C20 C19 C24 C25 67.1(8) . . . . ?
C18 C19 C24 C25 -114.2(7) . . . . ?
C22 C23 C27 C29 80.6(7) . . . . ?
C18 C23 C27 C29 -96.0(7) . . . . ?
C22 C23 C27 C28 -42.4(7) . . . . ?
C18 C23 C27 C28 141.0(6) . . . . ?
C31 C30 C32 C33 21.9(8) . . . . ?
Au1 C30 C32 C33 -101.5(6) . . . . ?
C31 C30 C32 C37 -160.0(5) . . . . ?
Au1 C30 C32 C37 76.5(6) . . . . ?
C37 C32 C33 C34 -1.1(9) . . . . ?
C30 C32 C33 C34 177.0(6) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C34 C35 C36 C37 -1.0(10) . . . . ?
C35 C36 C37 C32 -0.5(9) . . . . ?
C33 C32 C37 C36 1.5(9) . . . . ?
C30 C32 C37 C36 -176.6(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/pentane'
