# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Au(IPr)(Bpin)
_database_code_depnum_ccdc_archive 'CCDC 1838597'
loop_
_audit_author_name
_audit_author_address
'David B. Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2016-02-05
_audit_creation_method           'by CrystalStructure 4.1'

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

_chemical_formula_sum            'C35 H52 Au B N2 O2.5'
_chemical_formula_moiety         'C33 H48 Au B N2 O2, 0.5(C4 H8 O)'
_chemical_formula_weight         748.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   10.4968(7)
_cell_length_b                   15.3022(10)
_cell_length_c                   24.0256(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.912(2)
_cell_angle_gamma                90.0000
_cell_volume                     3850.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8714
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.926

#==============================================================================
# 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            46209
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7053
_reflns_number_gt                5923
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0761
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7053
_refine_ls_number_parameters     409
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0421P)²+3.7383P] 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         1.09
_refine_diff_density_min         -0.30
_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)
;
B B 0.0013 0.0007
;
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 0.66539(2) 0.33573(2) 0.65102(2) 0.03218(7) Uani 1 1 d . . . . .
O31 O 0.7389(4) 0.1489(2) 0.61341(13) 0.0512(9) Uani 1 1 d . . . . .
O32 O 0.6710(3) 0.2367(2) 0.54165(12) 0.0462(8) Uani 1 1 d . . . . .
O41 O 0.2551(16) 0.1913(9) 0.5397(6) 0.139(5) Uani 0.5 1 d . U P . .
N2 N 0.6503(3) 0.5334(2) 0.67484(13) 0.0270(7) Uani 1 1 d . . . . .
N5 N 0.6962(3) 0.4662(2) 0.75152(13) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.6638(3) 0.4518(3) 0.69637(15) 0.0275(8) Uani 1 1 d . . . . .
C3 C 0.6752(4) 0.5971(3) 0.71552(17) 0.0340(9) Uani 1 1 d . . . . .
H3 H 0.6720 0.6586 0.7102 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7045(4) 0.5549(3) 0.76365(17) 0.0339(9) Uani 1 1 d . . . . .
H4 H 0.7265 0.5806 0.7990 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6126(4) 0.5546(3) 0.61714(15) 0.0277(8) Uani 1 1 d . . . . .
C7 C 0.7024(4) 0.5506(3) 0.57732(16) 0.0320(9) Uani 1 1 d . . . . .
C8 C 0.6641(4) 0.5808(3) 0.52420(17) 0.0396(10) Uani 1 1 d . . . . .
H8 H 0.7235 0.5802 0.4961 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5419(4) 0.6116(3) 0.51117(18) 0.0414(11) Uani 1 1 d . . . . .
H9 H 0.5186 0.6327 0.4747 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4541(4) 0.6117(3) 0.55111(18) 0.0385(10) Uani 1 1 d . . . . .
H10 H 0.3698 0.6318 0.5416 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4868(4) 0.5826(3) 0.60545(16) 0.0312(9) Uani 1 1 d . . . . .
C12 C 0.8371(4) 0.5158(3) 0.59042(18) 0.0396(10) Uani 1 1 d . . . . .
H12 H 0.8395 0.4875 0.6280 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9352(5) 0.5891(4) 0.5933(3) 0.0729(18) Uani 1 1 d . . . . .
H13A H 0.9157 0.6303 0.6227 0.087 Uiso 1 1 calc R U . . .
H13B H 0.9325 0.6196 0.5573 0.087 Uiso 1 1 calc R U . . .
H13C H 1.0206 0.5645 0.6016 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8716(5) 0.4467(3) 0.5484(2) 0.0519(12) Uani 1 1 d . . . . .
H14A H 0.8759 0.4737 0.5116 0.062 Uiso 1 1 calc R U . . .
H14B H 0.8065 0.4008 0.5465 0.062 Uiso 1 1 calc R U . . .
H14C H 0.9548 0.4213 0.5602 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3870(4) 0.5757(3) 0.64825(19) 0.0407(10) Uani 1 1 d . . . . .
H15 H 0.4334 0.5780 0.6860 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2894(5) 0.6497(3) 0.6456(3) 0.0625(15) Uani 1 1 d . . . . .
H16A H 0.2370 0.6463 0.6103 0.075 Uiso 1 1 calc R U . . .
H16B H 0.3340 0.7060 0.6479 0.075 Uiso 1 1 calc R U . . .
H16C H 0.2346 0.6442 0.6768 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3220(6) 0.4884(4) 0.6432(3) 0.0689(16) Uani 1 1 d . . . . .
H17A H 0.3865 0.4420 0.6436 0.083 Uiso 1 1 calc R U . . .
H17B H 0.2688 0.4859 0.6081 0.083 Uiso 1 1 calc R U . . .
H17C H 0.2684 0.4803 0.6746 0.083 Uiso 1 1 calc R U . . .
C18 C 0.7325(4) 0.3998(3) 0.79224(16) 0.0305(9) Uani 1 1 d . . . . .
C19 C 0.8636(4) 0.3814(3) 0.80112(18) 0.0413(11) Uani 1 1 d . . . . .
C20 C 0.8970(6) 0.3242(3) 0.8454(2) 0.0539(14) Uani 1 1 d . . . . .
H20 H 0.9843 0.3096 0.8534 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8070(6) 0.2888(3) 0.8773(2) 0.0585(15) Uani 1 1 d . . . . .
H21 H 0.8329 0.2517 0.9076 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6809(6) 0.3062(3) 0.8661(2) 0.0522(13) Uani 1 1 d . . . . .
H22 H 0.6200 0.2799 0.8883 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6392(5) 0.3618(3) 0.82249(18) 0.0404(10) Uani 1 1 d . . . . .
C24 C 0.9608(5) 0.4188(4) 0.7647(2) 0.0590(14) Uani 1 1 d . . . . .
H24 H 0.9136 0.4579 0.7371 0.071 Uiso 1 1 calc R U . . .
C25 C 1.0579(7) 0.4751(6) 0.7976(3) 0.112(3) Uani 1 1 d . . . . .
H25A H 1.1036 0.4396 0.8264 0.134 Uiso 1 1 calc R U . . .
H25B H 1.0141 0.5233 0.8151 0.134 Uiso 1 1 calc R U . . .
H25C H 1.1188 0.4988 0.7724 0.134 Uiso 1 1 calc R U . . .
C26 C 1.0224(8) 0.3483(5) 0.7318(4) 0.101(3) Uani 1 1 d . . . . .
H26A H 0.9564 0.3163 0.7093 0.122 Uiso 1 1 calc R U . . .
H26B H 1.0687 0.3078 0.7574 0.122 Uiso 1 1 calc R U . . .
H26C H 1.0821 0.3750 0.7072 0.122 Uiso 1 1 calc R U . . .
C27 C 0.4973(5) 0.3764(4) 0.8072(2) 0.0550(13) Uani 1 1 d . . . . .
H27 H 0.4869 0.4339 0.7875 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4177(6) 0.3779(5) 0.8575(3) 0.083(2) Uani 1 1 d . . . . .
H28A H 0.4448 0.4268 0.8818 0.100 Uiso 1 1 calc R U . . .
H28B H 0.4296 0.3229 0.8781 0.100 Uiso 1 1 calc R U . . .
H28C H 0.3274 0.3848 0.8451 0.100 Uiso 1 1 calc R U . . .
C29 C 0.4466(6) 0.3043(5) 0.7673(2) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.4610 0.2472 0.7851 0.098 Uiso 1 1 calc R U . . .
H29B H 0.4916 0.3067 0.7329 0.098 Uiso 1 1 calc R U . . .
H29C H 0.3550 0.3129 0.7585 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7379(5) 0.0943(3) 0.56300(19) 0.0489(12) Uani 1 1 d . . . . .
C34 C 0.7336(5) 0.1640(3) 0.51628(19) 0.0447(11) Uani 1 1 d . . . . .
C35 C 0.6183(6) 0.0380(4) 0.5625(2) 0.0633(15) Uani 1 1 d . . . . .
H35A H 0.5425 0.0755 0.5594 0.076 Uiso 1 1 calc R U . . .
H35B H 0.6190 0.0042 0.5972 0.076 Uiso 1 1 calc R U . . .
H35C H 0.6164 -0.0021 0.5307 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8539(6) 0.0371(4) 0.5665(3) 0.0715(17) Uani 1 1 d . . . . .
H36A H 0.8487 -0.0043 0.5974 0.086 Uiso 1 1 calc R U . . .
H36B H 0.9305 0.0733 0.5730 0.086 Uiso 1 1 calc R U . . .
H36C H 0.8585 0.0048 0.5315 0.086 Uiso 1 1 calc R U . . .
C37 C 0.8660(6) 0.1964(4) 0.5035(2) 0.0626(15) Uani 1 1 d . . . . .
H37A H 0.9145 0.2119 0.5384 0.075 Uiso 1 1 calc R U . . .
H37B H 0.8575 0.2480 0.4793 0.075 Uiso 1 1 calc R U . . .
H37C H 0.9110 0.1502 0.4845 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6572(6) 0.1378(4) 0.4632(2) 0.0596(14) Uani 1 1 d . . . . .
H38A H 0.6591 0.1852 0.4359 0.072 Uiso 1 1 calc R U . . .
H38B H 0.5686 0.1262 0.4715 0.072 Uiso 1 1 calc R U . . .
H38C H 0.6943 0.0849 0.4479 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2271(17) 0.1185(10) 0.5660(8) 0.104(5) Uani 0.5 1 d . U P . .
H42A H 0.2969 0.0758 0.5622 0.125 Uiso 0.5 1 calc R U P . .
H42B H 0.1483 0.0932 0.5475 0.125 Uiso 0.5 1 calc R U P . .
C43 C 0.209(2) 0.1298(14) 0.6221(9) 0.135(7) Uani 0.5 1 d . U P . .
H43A H 0.1190 0.1194 0.6296 0.162 Uiso 0.5 1 calc R U P . .
H43B H 0.2640 0.0892 0.6451 0.162 Uiso 0.5 1 calc R U P . .
C44 C 0.241(3) 0.2101(13) 0.6329(8) 0.145(8) Uani 0.5 1 d . U P . .
H44A H 0.3208 0.2122 0.6573 0.174 Uiso 0.5 1 calc R U P . .
H44B H 0.1727 0.2398 0.6522 0.174 Uiso 0.5 1 calc R U P . .
C45 C 0.258(2) 0.2491(11) 0.5846(8) 0.139(8) Uani 0.5 1 d . U P . .
H45A H 0.3407 0.2799 0.5874 0.167 Uiso 0.5 1 calc R U P . .
H45B H 0.1898 0.2934 0.5774 0.167 Uiso 0.5 1 calc R U P . .
B31 B 0.6892(5) 0.2301(3) 0.5994(2) 0.0371(11) 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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 B31 2.063(5) . ?
Au1 C1 2.084(4) . ?
O31 B31 1.380(6) . ?
O31 C33 1.471(5) . ?
O32 B31 1.392(6) . ?
O32 C34 1.447(5) . ?
O41 C42 1.32(2) . ?
O41 C45 1.394(19) . ?
N2 C1 1.356(5) . ?
N2 C3 1.392(5) . ?
N2 C6 1.452(5) . ?
N5 C1 1.363(5) . ?
N5 C4 1.389(5) . ?
N5 C18 1.444(5) . ?
C3 C4 1.342(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.390(6) . ?
C6 C11 1.399(6) . ?
C7 C8 1.391(6) . ?
C7 C12 1.524(6) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(6) . ?
C10 H10 0.9500 . ?
C11 C15 1.520(6) . ?
C12 C13 1.520(7) . ?
C12 C14 1.522(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 1.501(7) . ?
C15 C16 1.525(7) . ?
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 1.386(6) . ?
C18 C19 1.407(6) . ?
C19 C20 1.404(7) . ?
C19 C24 1.500(7) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.358(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.526(7) . ?
C24 C26 1.510(8) . ?
C24 C25 1.514(9) . ?
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 1.516(8) . ?
C27 C29 1.532(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 . ?
C33 C36 1.498(7) . ?
C33 C35 1.523(7) . ?
C33 C34 1.547(7) . ?
C34 C38 1.513(7) . ?
C34 C37 1.527(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C43 1.38(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.29(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.33(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 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
B31 Au1 C1 170.97(18) . . ?
B31 O31 C33 109.2(3) . . ?
B31 O32 C34 109.2(3) . . ?
C42 O41 C45 99.0(13) . . ?
C1 N2 C3 111.5(3) . . ?
C1 N2 C6 125.8(3) . . ?
C3 N2 C6 122.6(3) . . ?
C1 N5 C4 111.7(3) . . ?
C1 N5 C18 125.5(3) . . ?
C4 N5 C18 122.4(3) . . ?
N2 C1 N5 103.5(3) . . ?
N2 C1 Au1 126.1(3) . . ?
N5 C1 Au1 129.5(3) . . ?
C4 C3 N2 106.8(4) . . ?
C4 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C3 C4 N5 106.4(3) . . ?
C3 C4 H4 126.8 . . ?
N5 C4 H4 126.8 . . ?
C7 C6 C11 123.4(4) . . ?
C7 C6 N2 119.6(3) . . ?
C11 C6 N2 116.9(3) . . ?
C6 C7 C8 116.7(4) . . ?
C6 C7 C12 122.5(4) . . ?
C8 C7 C12 120.8(4) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 116.9(4) . . ?
C6 C11 C15 121.8(4) . . ?
C10 C11 C15 121.1(4) . . ?
C13 C12 C14 110.5(4) . . ?
C13 C12 C7 111.5(4) . . ?
C14 C12 C7 111.4(4) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C7 C12 H12 107.7 . . ?
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 . . ?
C17 C15 C11 109.8(4) . . ?
C17 C15 C16 110.9(4) . . ?
C11 C15 C16 114.3(4) . . ?
C17 C15 H15 107.2 . . ?
C11 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
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 123.8(4) . . ?
C23 C18 N5 119.2(4) . . ?
C19 C18 N5 117.0(4) . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 C24 122.3(5) . . ?
C18 C19 C24 122.2(4) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 116.9(5) . . ?
C18 C23 C27 121.7(4) . . ?
C22 C23 C27 121.4(4) . . ?
C19 C24 C26 111.5(5) . . ?
C19 C24 C25 111.9(5) . . ?
C26 C24 C25 112.5(6) . . ?
C19 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C25 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 . . ?
C28 C27 C23 113.0(5) . . ?
C28 C27 C29 108.8(5) . . ?
C23 C27 C29 109.7(5) . . ?
C28 C27 H27 108.4 . . ?
C23 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
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 . . ?
O31 C33 C36 109.0(4) . . ?
O31 C33 C35 106.7(4) . . ?
C36 C33 C35 109.6(5) . . ?
O31 C33 C34 101.8(3) . . ?
C36 C33 C34 115.3(5) . . ?
C35 C33 C34 113.7(4) . . ?
O32 C34 C38 109.2(4) . . ?
O32 C34 C37 106.3(4) . . ?
C38 C34 C37 110.8(4) . . ?
O32 C34 C33 102.5(4) . . ?
C38 C34 C33 114.6(4) . . ?
C37 C34 C33 112.8(4) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O41 C42 C43 114.0(15) . . ?
O41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
O41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 105.4(18) . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 107.4(18) . . ?
C43 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C44 C45 O41 113.3(15) . . ?
C44 C45 H45A 108.9 . . ?
O41 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
O41 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
O31 B31 O32 109.4(4) . . ?
O31 B31 Au1 128.2(3) . . ?
O32 B31 Au1 121.9(3) . . ?

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 0.7(4) . . . . ?
C6 N2 C1 N5 -178.3(3) . . . . ?
C3 N2 C1 Au1 -169.7(3) . . . . ?
C6 N2 C1 Au1 11.4(5) . . . . ?
C4 N5 C1 N2 -0.9(4) . . . . ?
C18 N5 C1 N2 -174.2(3) . . . . ?
C4 N5 C1 Au1 169.0(3) . . . . ?
C18 N5 C1 Au1 -4.2(5) . . . . ?
C1 N2 C3 C4 -0.2(5) . . . . ?
C6 N2 C3 C4 178.8(3) . . . . ?
N2 C3 C4 N5 -0.4(5) . . . . ?
C1 N5 C4 C3 0.8(5) . . . . ?
C18 N5 C4 C3 174.3(3) . . . . ?
C1 N2 C6 C7 -79.8(5) . . . . ?
C3 N2 C6 C7 101.4(4) . . . . ?
C1 N2 C6 C11 103.4(4) . . . . ?
C3 N2 C6 C11 -75.4(5) . . . . ?
C11 C6 C7 C8 3.4(6) . . . . ?
N2 C6 C7 C8 -173.2(4) . . . . ?
C11 C6 C7 C12 -177.0(4) . . . . ?
N2 C6 C7 C12 6.4(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C12 C7 C8 C9 179.2(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C7 C6 C11 C10 -3.1(6) . . . . ?
N2 C6 C11 C10 173.6(4) . . . . ?
C7 C6 C11 C15 172.4(4) . . . . ?
N2 C6 C11 C15 -10.9(6) . . . . ?
C9 C10 C11 C6 0.6(6) . . . . ?
C9 C10 C11 C15 -174.9(4) . . . . ?
C6 C7 C12 C13 -107.0(5) . . . . ?
C8 C7 C12 C13 72.6(6) . . . . ?
C6 C7 C12 C14 129.0(4) . . . . ?
C8 C7 C12 C14 -51.5(6) . . . . ?
C6 C11 C15 C17 -88.8(5) . . . . ?
C10 C11 C15 C17 86.5(5) . . . . ?
C6 C11 C15 C16 145.9(4) . . . . ?
C10 C11 C15 C16 -38.8(6) . . . . ?
C1 N5 C18 C23 -91.6(5) . . . . ?
C4 N5 C18 C23 95.8(5) . . . . ?
C1 N5 C18 C19 92.2(5) . . . . ?
C4 N5 C18 C19 -80.4(5) . . . . ?
C23 C18 C19 C20 -3.1(7) . . . . ?
N5 C18 C19 C20 172.9(4) . . . . ?
C23 C18 C19 C24 175.4(4) . . . . ?
N5 C18 C19 C24 -8.7(6) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C24 C19 C20 C21 -178.3(5) . . . . ?
C19 C20 C21 C22 1.9(8) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C19 C18 C23 C22 3.7(7) . . . . ?
N5 C18 C23 C22 -172.2(4) . . . . ?
C19 C18 C23 C27 -173.3(4) . . . . ?
N5 C18 C23 C27 10.8(6) . . . . ?
C21 C22 C23 C18 -1.4(7) . . . . ?
C21 C22 C23 C27 175.6(5) . . . . ?
C20 C19 C24 C26 64.6(7) . . . . ?
C18 C19 C24 C26 -113.8(6) . . . . ?
C20 C19 C24 C25 -62.4(7) . . . . ?
C18 C19 C24 C25 119.2(6) . . . . ?
C18 C23 C27 C28 -146.6(5) . . . . ?
C22 C23 C27 C28 36.5(7) . . . . ?
C18 C23 C27 C29 91.8(6) . . . . ?
C22 C23 C27 C29 -85.1(6) . . . . ?
B31 O31 C33 C36 144.3(5) . . . . ?
B31 O31 C33 C35 -97.4(5) . . . . ?
B31 O31 C33 C34 22.0(5) . . . . ?
B31 O32 C34 C38 146.2(4) . . . . ?
B31 O32 C34 C37 -94.2(5) . . . . ?
B31 O32 C34 C33 24.4(5) . . . . ?
O31 C33 C34 O32 -27.3(5) . . . . ?
C36 C33 C34 O32 -145.1(4) . . . . ?
C35 C33 C34 O32 87.0(5) . . . . ?
O31 C33 C34 C38 -145.4(4) . . . . ?
C36 C33 C34 C38 96.8(6) . . . . ?
C35 C33 C34 C38 -31.1(6) . . . . ?
O31 C33 C34 C37 86.6(5) . . . . ?
C36 C33 C34 C37 -31.2(6) . . . . ?
C35 C33 C34 C37 -159.1(4) . . . . ?
C45 O41 C42 C43 2(2) . . . . ?
O41 C42 C43 C44 -7(3) . . . . ?
C42 C43 C44 C45 9(3) . . . . ?
C43 C44 C45 O41 -9(3) . . . . ?
C42 O41 C45 C44 4(3) . . . . ?
C33 O31 B31 O32 -7.8(5) . . . . ?
C33 O31 B31 Au1 -179.8(4) . . . . ?
C34 O32 B31 O31 -11.4(5) . . . . ?
C34 O32 B31 Au1 161.1(3) . . . . ?

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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Au(IPr)(Bpin)
####################################################################### 
# 
# 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_[Au(IPrCl)(Bpin)]
_database_code_depnum_ccdc_archive 'CCDC 1838598'
loop_
_audit_author_name
_audit_author_address
'David B. Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C33 H46 Au B Cl2 N2 O2'
_chemical_formula_moiety         'C33 H46 Au B Cl2 N2 O2'
_chemical_formula_weight         781.42
_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                   10.4155(19)
_cell_length_b                   11.2726(18)
_cell_length_c                   15.255(3)
_cell_angle_alpha                85.809(10)
_cell_angle_beta                 89.799(11)
_cell_angle_gamma                76.163(8)
_cell_volume                     1734.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3990
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784.00
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# 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            19659
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6198
_reflns_number_gt                5142
_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          0.0939
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2221
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6198
_refine_ls_number_parameters     383
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0726P)²+30.4463P] 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         4.47
_refine_diff_density_min         -2.45
_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)
;
B B 0.0013 0.0007
;
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)
;
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 0.17041(7) 0.01110(6) 0.27615(4) 0.0333(2) Uani 1 1 d . . . . .
Cl3 Cl 0.0007(5) 0.5157(4) 0.3705(3) 0.0462(11) Uani 1 1 d . . . . .
Cl4 Cl -0.0623(5) 0.5081(4) 0.1471(3) 0.0519(12) Uani 1 1 d . . . . .
O32 O 0.2828(12) -0.2237(11) 0.1862(8) 0.043(3) Uani 1 1 d . . . . .
O33 O 0.4051(12) -0.2122(11) 0.3070(8) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.0684(13) 0.2736(12) 0.3425(9) 0.031(3) Uani 1 1 d . . . . .
N5 N 0.0291(13) 0.2672(12) 0.2058(8) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.0744(15) 0.1983(14) 0.2776(12) 0.034(4) Uani 1 1 d . . . . .
C3 C 0.0229(16) 0.3917(14) 0.3085(11) 0.030(3) Uani 1 1 d . . . . .
C4 C -0.0054(17) 0.3925(15) 0.2239(11) 0.036(4) Uani 1 1 d . . . . .
C6 C 0.1036(16) 0.2372(14) 0.4346(10) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.2353(16) 0.2141(15) 0.4602(10) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.2635(18) 0.1809(15) 0.5508(12) 0.038(4) Uani 1 1 d . . . . .
H8 H 0.351859 0.165542 0.572404 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1633(18) 0.1709(15) 0.6072(12) 0.038(4) Uani 1 1 d . . . . .
H9 H 0.184360 0.148489 0.667609 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0325(18) 0.1922(16) 0.5797(12) 0.038(4) Uani 1 1 d . . . . .
H10 H -0.034327 0.183111 0.620492 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0002(16) 0.2273(15) 0.4907(11) 0.035(4) Uani 1 1 d . . . . .
C12 C 0.3456(15) 0.2265(18) 0.3975(11) 0.038(4) Uani 1 1 d . . . . .
H12 H 0.304688 0.257804 0.338514 0.046 Uiso 1 1 calc R U . . .
C13 C 0.420(2) 0.3170(19) 0.4264(16) 0.060(6) Uani 1 1 d . . . . .
H13A H 0.457550 0.290413 0.485518 0.072 Uiso 1 1 calc R U . . .
H13B H 0.359655 0.398154 0.427248 0.072 Uiso 1 1 calc R U . . .
H13C H 0.491795 0.321094 0.385321 0.072 Uiso 1 1 calc R U . . .
C14 C 0.442(2) 0.103(2) 0.3875(18) 0.065(6) Uani 1 1 d . . . . .
H14A H 0.486666 0.072610 0.443868 0.078 Uiso 1 1 calc R U . . .
H14B H 0.507029 0.112783 0.342968 0.078 Uiso 1 1 calc R U . . .
H14C H 0.392657 0.044578 0.369296 0.078 Uiso 1 1 calc R U . . .
C15 C -0.1402(17) 0.2477(17) 0.4585(12) 0.039(4) Uani 1 1 d . . . . .
H15 H -0.144025 0.278387 0.395183 0.046 Uiso 1 1 calc R U . . .
C16 C -0.2353(19) 0.344(2) 0.5089(16) 0.059(6) Uani 1 1 d . . . . .
H16A H -0.200062 0.417254 0.510574 0.070 Uiso 1 1 calc R U . . .
H16B H -0.244537 0.310664 0.569064 0.070 Uiso 1 1 calc R U . . .
H16C H -0.321980 0.366420 0.479279 0.070 Uiso 1 1 calc R U . . .
C17 C -0.187(2) 0.132(2) 0.465(2) 0.072(7) Uani 1 1 d . . . . .
H17A H -0.179658 0.098431 0.526350 0.086 Uiso 1 1 calc R U . . .
H17B H -0.131569 0.073096 0.428243 0.086 Uiso 1 1 calc R U . . .
H17C H -0.278857 0.149781 0.444986 0.086 Uiso 1 1 calc R U . . .
C18 C 0.0126(16) 0.2272(15) 0.1203(11) 0.034(4) Uani 1 1 d . . . . .
C19 C 0.1165(17) 0.2183(17) 0.0631(11) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.0931(19) 0.1889(19) -0.0238(12) 0.046(5) Uani 1 1 d . . . . .
H20 H 0.161240 0.183082 -0.066012 0.055 Uiso 1 1 calc R U . . .
C21 C -0.0266(19) 0.1690(17) -0.0472(12) 0.046(5) Uani 1 1 d . . . . .
H21 H -0.042428 0.153967 -0.106186 0.055 Uiso 1 1 calc R U . . .
C22 C -0.125(2) 0.1707(19) 0.0149(12) 0.049(5) Uani 1 1 d . . . . .
H22 H -0.204719 0.150873 -0.001206 0.059 Uiso 1 1 calc R U . . .
C23 C -0.1080(17) 0.2010(16) 0.1005(12) 0.039(4) Uani 1 1 d . . . . .
C24 C 0.2477(19) 0.237(2) 0.0866(12) 0.048(5) Uani 1 1 d . . . . .
H24 H 0.247192 0.247170 0.151229 0.058 Uiso 1 1 calc R U . . .
C25 C 0.276(2) 0.353(2) 0.0411(14) 0.054(5) Uani 1 1 d . . . . .
H25A H 0.197692 0.420768 0.044619 0.065 Uiso 1 1 calc R U . . .
H25B H 0.296204 0.339470 -0.020669 0.065 Uiso 1 1 calc R U . . .
H25C H 0.351147 0.372014 0.070133 0.065 Uiso 1 1 calc R U . . .
C26 C 0.360(2) 0.124(2) 0.0708(18) 0.071(7) Uani 1 1 d . . . . .
H26A H 0.359423 0.106704 0.008660 0.086 Uiso 1 1 calc R U . . .
H26B H 0.345709 0.052579 0.107258 0.086 Uiso 1 1 calc R U . . .
H26C H 0.445023 0.139223 0.086349 0.086 Uiso 1 1 calc R U . . .
C27 C -0.2140(16) 0.2004(19) 0.1693(13) 0.045(5) Uani 1 1 d . . . . .
H27 H -0.180901 0.223712 0.225447 0.055 Uiso 1 1 calc R U . . .
C28 C -0.338(2) 0.289(2) 0.1451(17) 0.070(7) Uani 1 1 d . . . . .
H28A H -0.402105 0.287284 0.192132 0.084 Uiso 1 1 calc R U . . .
H28B H -0.373140 0.267561 0.090461 0.084 Uiso 1 1 calc R U . . .
H28C H -0.322094 0.371151 0.136586 0.084 Uiso 1 1 calc R U . . .
C29 C -0.236(3) 0.075(2) 0.185(2) 0.086(9) Uani 1 1 d . . . . .
H29A H -0.260540 0.047377 0.129838 0.104 Uiso 1 1 calc R U . . .
H29B H -0.307029 0.076941 0.227622 0.104 Uiso 1 1 calc R U . . .
H29C H -0.154380 0.019459 0.208827 0.104 Uiso 1 1 calc R U . . .
C34 C 0.3837(18) -0.3385(15) 0.1952(12) 0.041(4) Uani 1 1 d . . . . .
C35 C 0.4858(18) -0.3082(15) 0.2574(11) 0.037(4) Uani 1 1 d . . . . .
C36 C 0.432(2) -0.3690(18) 0.1039(12) 0.047(5) Uani 1 1 d . . . . .
H36A H 0.464986 -0.301215 0.076096 0.057 Uiso 1 1 calc R U . . .
H36B H 0.358488 -0.381568 0.068503 0.057 Uiso 1 1 calc R U . . .
H36C H 0.503063 -0.443868 0.107920 0.057 Uiso 1 1 calc R U . . .
C37 C 0.318(2) -0.4341(17) 0.2354(14) 0.050(5) Uani 1 1 d . . . . .
H37A H 0.250809 -0.446245 0.194518 0.060 Uiso 1 1 calc R U . . .
H37B H 0.276137 -0.406924 0.290448 0.060 Uiso 1 1 calc R U . . .
H37C H 0.384454 -0.511353 0.247457 0.060 Uiso 1 1 calc R U . . .
C38 C 0.585(2) -0.246(2) 0.2084(16) 0.065(6) Uani 1 1 d . . . . .
H38A H 0.634173 -0.213005 0.250843 0.078 Uiso 1 1 calc R U . . .
H38B H 0.536492 -0.180051 0.167179 0.078 Uiso 1 1 calc R U . . .
H38C H 0.646083 -0.307028 0.175844 0.078 Uiso 1 1 calc R U . . .
C39 C 0.559(2) -0.4116(19) 0.3211(16) 0.063(6) Uani 1 1 d . . . . .
H39A H 0.494851 -0.442241 0.358131 0.075 Uiso 1 1 calc R U . . .
H39B H 0.618687 -0.381232 0.358242 0.075 Uiso 1 1 calc R U . . .
H39C H 0.609933 -0.478068 0.288179 0.075 Uiso 1 1 calc R U . . .
B31 B 0.292(2) -0.1559(18) 0.2557(14) 0.041(5) 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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 B31 2.05(2) . ?
Au1 C1 2.109(16) . ?
Cl3 C3 1.714(15) . ?
Cl4 C4 1.684(18) . ?
O32 B31 1.37(2) . ?
O32 C34 1.46(2) . ?
O33 B31 1.40(3) . ?
O33 C35 1.459(19) . ?
N2 C1 1.34(2) . ?
N2 C3 1.37(2) . ?
N2 C6 1.46(2) . ?
N5 C1 1.31(2) . ?
N5 C4 1.42(2) . ?
N5 C18 1.43(2) . ?
C3 C4 1.32(2) . ?
C6 C7 1.39(2) . ?
C6 C11 1.39(2) . ?
C7 C8 1.42(2) . ?
C7 C12 1.52(2) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.50(2) . ?
C12 C13 1.51(3) . ?
C12 C14 1.52(3) . ?
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 1.49(3) . ?
C15 C16 1.54(2) . ?
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 1.38(3) . ?
C18 C23 1.40(2) . ?
C19 C20 1.43(2) . ?
C19 C24 1.48(3) . ?
C20 C21 1.37(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.52(3) . ?
C24 C25 1.52(3) . ?
C24 C26 1.54(3) . ?
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 1.46(3) . ?
C27 C29 1.48(3) . ?
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 . ?
C34 C37 1.50(3) . ?
C34 C36 1.51(3) . ?
C34 C35 1.54(2) . ?
C35 C39 1.52(3) . ?
C35 C38 1.54(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
B31 Au1 C1 166.9(7) . . ?
B31 O32 C34 109.5(15) . . ?
B31 O33 C35 107.7(12) . . ?
C1 N2 C3 108.8(13) . . ?
C1 N2 C6 126.4(13) . . ?
C3 N2 C6 124.8(13) . . ?
C1 N5 C4 110.1(13) . . ?
C1 N5 C18 127.3(14) . . ?
C4 N5 C18 122.6(13) . . ?
N5 C1 N2 107.0(13) . . ?
N5 C1 Au1 122.7(13) . . ?
N2 C1 Au1 129.2(12) . . ?
C4 C3 N2 109.5(14) . . ?
C4 C3 Cl3 127.2(13) . . ?
N2 C3 Cl3 123.3(12) . . ?
C3 C4 N5 104.5(14) . . ?
C3 C4 Cl4 131.8(14) . . ?
N5 C4 Cl4 123.6(12) . . ?
C7 C6 C11 124.8(15) . . ?
C7 C6 N2 118.7(14) . . ?
C11 C6 N2 116.5(14) . . ?
C6 C7 C8 116.3(15) . . ?
C6 C7 C12 123.4(15) . . ?
C8 C7 C12 120.3(15) . . ?
C9 C8 C7 120.0(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 122.8(17) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.0(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C6 C11 C10 117.2(15) . . ?
C6 C11 C15 122.6(15) . . ?
C10 C11 C15 120.2(16) . . ?
C13 C12 C7 111.8(15) . . ?
C13 C12 C14 109.8(15) . . ?
C7 C12 C14 111.3(17) . . ?
C13 C12 H12 107.9 . . ?
C7 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
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 . . ?
C17 C15 C11 111.9(16) . . ?
C17 C15 C16 109.0(17) . . ?
C11 C15 C16 111.8(14) . . ?
C17 C15 H15 108.0 . . ?
C11 C15 H15 108.0 . . ?
C16 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 . . ?
C19 C18 C23 124.4(16) . . ?
C19 C18 N5 117.7(14) . . ?
C23 C18 N5 117.8(15) . . ?
C18 C19 C20 116.5(16) . . ?
C18 C19 C24 124.2(15) . . ?
C20 C19 C24 119.3(16) . . ?
C21 C20 C19 120.7(17) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.4(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.2(18) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 116.6(18) . . ?
C22 C23 C27 121.4(16) . . ?
C18 C23 C27 122.0(15) . . ?
C19 C24 C25 113.1(16) . . ?
C19 C24 C26 111.6(18) . . ?
C25 C24 C26 111.1(17) . . ?
C19 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
C26 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 . . ?
C28 C27 C29 110.7(19) . . ?
C28 C27 C23 112.4(17) . . ?
C29 C27 C23 110.2(18) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C23 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 . . ?
O32 C34 C37 106.8(15) . . ?
O32 C34 C36 107.4(14) . . ?
C37 C34 C36 110.6(16) . . ?
O32 C34 C35 102.4(13) . . ?
C37 C34 C35 113.0(16) . . ?
C36 C34 C35 115.8(16) . . ?
O33 C35 C39 109.0(15) . . ?
O33 C35 C38 104.6(15) . . ?
C39 C35 C38 110.1(17) . . ?
O33 C35 C34 102.7(13) . . ?
C39 C35 C34 116.7(16) . . ?
C38 C35 C34 112.7(16) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O32 B31 O33 110.1(15) . . ?
O32 B31 Au1 125.2(16) . . ?
O33 B31 Au1 124.5(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(18) . . . . ?
C18 N5 C1 N2 -177.9(15) . . . . ?
C4 N5 C1 Au1 -168.1(11) . . . . ?
C18 N5 C1 Au1 13(2) . . . . ?
C3 N2 C1 N5 -2.3(18) . . . . ?
C6 N2 C1 N5 177.4(14) . . . . ?
C3 N2 C1 Au1 166.0(12) . . . . ?
C6 N2 C1 Au1 -14(2) . . . . ?
C1 N2 C3 C4 2.6(19) . . . . ?
C6 N2 C3 C4 -177.2(15) . . . . ?
C1 N2 C3 Cl3 179.8(12) . . . . ?
C6 N2 C3 Cl3 0(2) . . . . ?
N2 C3 C4 N5 -1.7(18) . . . . ?
Cl3 C3 C4 N5 -178.8(12) . . . . ?
N2 C3 C4 Cl4 -179.0(14) . . . . ?
Cl3 C3 C4 Cl4 4(3) . . . . ?
C1 N5 C4 C3 0.3(19) . . . . ?
C18 N5 C4 C3 179.5(15) . . . . ?
C1 N5 C4 Cl4 177.9(13) . . . . ?
C18 N5 C4 Cl4 -3(2) . . . . ?
C1 N2 C6 C7 83(2) . . . . ?
C3 N2 C6 C7 -97.2(19) . . . . ?
C1 N2 C6 C11 -96.3(19) . . . . ?
C3 N2 C6 C11 83.4(19) . . . . ?
C11 C6 C7 C8 -2(2) . . . . ?
N2 C6 C7 C8 179.1(13) . . . . ?
C11 C6 C7 C12 -179.6(15) . . . . ?
N2 C6 C7 C12 1(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C12 C7 C8 C9 179.4(16) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C7 C6 C11 C10 0(2) . . . . ?
N2 C6 C11 C10 179.9(14) . . . . ?
C7 C6 C11 C15 -177.0(16) . . . . ?
N2 C6 C11 C15 2(2) . . . . ?
C9 C10 C11 C6 1(2) . . . . ?
C9 C10 C11 C15 178.3(15) . . . . ?
C6 C7 C12 C13 121.7(18) . . . . ?
C8 C7 C12 C13 -56(2) . . . . ?
C6 C7 C12 C14 -115.1(19) . . . . ?
C8 C7 C12 C14 67(2) . . . . ?
C6 C11 C15 C17 112(2) . . . . ?
C10 C11 C15 C17 -66(2) . . . . ?
C6 C11 C15 C16 -125.7(18) . . . . ?
C10 C11 C15 C16 57(2) . . . . ?
C1 N5 C18 C19 -91(2) . . . . ?
C4 N5 C18 C19 89.9(19) . . . . ?
C1 N5 C18 C23 89(2) . . . . ?
C4 N5 C18 C23 -90(2) . . . . ?
C23 C18 C19 C20 5(3) . . . . ?
N5 C18 C19 C20 -174.6(15) . . . . ?
C23 C18 C19 C24 -175.1(18) . . . . ?
N5 C18 C19 C24 5(3) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C24 C19 C20 C21 178.9(18) . . . . ?
C19 C20 C21 C22 -3(3) . . . . ?
C20 C21 C22 C23 5(3) . . . . ?
C21 C22 C23 C18 -1(3) . . . . ?
C21 C22 C23 C27 -178.7(18) . . . . ?
C19 C18 C23 C22 -4(3) . . . . ?
N5 C18 C23 C22 175.6(16) . . . . ?
C19 C18 C23 C27 173.9(17) . . . . ?
N5 C18 C23 C27 -7(2) . . . . ?
C18 C19 C24 C25 -111(2) . . . . ?
C20 C19 C24 C25 69(2) . . . . ?
C18 C19 C24 C26 123(2) . . . . ?
C20 C19 C24 C26 -57(2) . . . . ?
C22 C23 C27 C28 -62(3) . . . . ?
C18 C23 C27 C28 120(2) . . . . ?
C22 C23 C27 C29 62(2) . . . . ?
C18 C23 C27 C29 -116(2) . . . . ?
B31 O32 C34 C37 97.6(17) . . . . ?
B31 O32 C34 C36 -143.7(16) . . . . ?
B31 O32 C34 C35 -21.4(19) . . . . ?
B31 O33 C35 C39 -148.5(16) . . . . ?
B31 O33 C35 C38 93.8(17) . . . . ?
B31 O33 C35 C34 -24.1(18) . . . . ?
O32 C34 C35 O33 27.0(17) . . . . ?
C37 C34 C35 O33 -87.5(17) . . . . ?
C36 C34 C35 O33 143.5(15) . . . . ?
O32 C34 C35 C39 146.1(17) . . . . ?
C37 C34 C35 C39 32(2) . . . . ?
C36 C34 C35 C39 -97(2) . . . . ?
O32 C34 C35 C38 -85.0(18) . . . . ?
C37 C34 C35 C38 160.5(17) . . . . ?
C36 C34 C35 C38 32(2) . . . . ?
C34 O32 B31 O33 7(2) . . . . ?
C34 O32 B31 Au1 -178.4(13) . . . . ?
C35 O33 B31 O32 12(2) . . . . ?
C35 O33 B31 Au1 -163.0(13) . . . . ?


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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Au(IPrCl)(Bpin)
####################################################################### 
# 
# 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_[Au(IPrstar)(Bpin)]
_database_code_depnum_ccdc_archive 'CCDC 1838599'
loop_
_audit_author_name
_audit_author_address
'David B. Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_PLAT971_AuIPr*Bpin          
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From Au1             4.47 eA-3  
RESPONSE: The crystal used for data-collection was the best available of a
 batch of poor-quality crystals. Given the electron density of Au, this
 electron density is likely not significant to the structure.
;

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

_chemical_formula_sum            'C75 H68 Au B N2 O2'
_chemical_formula_moiety         'C75 H68 Au B N2 O2'
_chemical_formula_weight         1237.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   26.402(4)
_cell_length_b                   25.126(3)
_cell_length_c                   19.581(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.119(3)
_cell_angle_gamma                90.0000
_cell_volume                     12700(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5484
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      23.80
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056.00
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# 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            77261
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11608
_reflns_number_gt                5814
_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          0.1541
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.1959
_refine_ls_number_restraints     187
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11608
_refine_ls_number_parameters     732
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1357P)²] 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         4.70
_refine_diff_density_min         -1.84
_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)
;
B B 0.0013 0.0007
;
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 0.27231(2) 0.52519(2) 0.26249(2) 0.0695(2) Uani 1 1 d . . . . .
O82 O 0.3656(5) 0.4499(4) 0.2865(8) 0.148(5) Uani 1 1 d D . . . .
O83 O 0.2905(4) 0.4077(4) 0.2676(6) 0.119(3) Uani 1 1 d D . . . .
N2 N 0.2319(3) 0.6335(3) 0.3027(4) 0.0458(19) Uani 1 1 d . . . . .
N5 N 0.2326(3) 0.6312(3) 0.1929(4) 0.0479(19) Uani 1 1 d . . . . .
C1 C 0.2416(3) 0.6003(4) 0.2513(5) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.2173(4) 0.6830(4) 0.2758(5) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.208375 0.712771 0.300856 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2179(4) 0.6815(4) 0.2069(5) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.209641 0.709910 0.174422 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2335(4) 0.6156(4) 0.3732(4) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.2781(3) 0.6169(4) 0.4232(5) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.2764(4) 0.6003(4) 0.4900(5) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.307301 0.601658 0.524985 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2314(4) 0.5815(4) 0.5083(5) 0.053(2) Uani 1 1 d . . . . .
C10 C 0.1871(4) 0.5797(4) 0.4562(5) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.156025 0.566697 0.467272 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1863(4) 0.5964(4) 0.3881(5) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.3289(3) 0.6371(4) 0.4061(5) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.327665 0.628218 0.356044 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3341(4) 0.6970(4) 0.4129(5) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.2980(4) 0.7303(5) 0.4332(6) 0.066(3) Uani 1 1 d . . . . .
H14 H 0.268054 0.714891 0.444929 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3038(5) 0.7851(5) 0.4371(6) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.277916 0.806675 0.450330 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3473(5) 0.8082(6) 0.4218(7) 0.081(4) Uani 1 1 d . . . . .
H16 H 0.351927 0.845666 0.424877 0.097 Uiso 1 1 calc R U . . .
C17 C 0.3838(5) 0.7767(6) 0.4020(7) 0.088(4) Uani 1 1 d . . . . .
H17 H 0.413720 0.792608 0.390979 0.106 Uiso 1 1 calc R U . . .
C18 C 0.3778(4) 0.7212(6) 0.3978(6) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.403843 0.700014 0.384428 0.091 Uiso 1 1 calc R U . . .
C19 C 0.3746(4) 0.6066(5) 0.4494(6) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.3836(5) 0.5551(6) 0.4301(8) 0.090(4) Uani 1 1 d . . . . .
H20 H 0.364166 0.540386 0.387968 0.108 Uiso 1 1 calc R U . . .
C21 C 0.4220(6) 0.5246(7) 0.4741(13) 0.119(6) Uani 1 1 d . . . . .
H21 H 0.426437 0.488271 0.463434 0.142 Uiso 1 1 calc R U . . .
C22 C 0.4526(6) 0.5467(10) 0.5313(10) 0.115(6) Uani 1 1 d . . . . .
H22 H 0.479904 0.526598 0.558808 0.138 Uiso 1 1 calc R U . . .
C23 C 0.4441(5) 0.5968(8) 0.5489(8) 0.095(4) Uani 1 1 d . . . . .
H23 H 0.465224 0.611984 0.589464 0.113 Uiso 1 1 calc R U . . .
C24 C 0.4052(4) 0.6265(5) 0.5090(6) 0.074(3) Uani 1 1 d . . . . .
H24 H 0.399435 0.661804 0.523143 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2314(4) 0.5634(5) 0.5811(5) 0.069(3) Uani 1 1 d . . . . .
H25A H 0.237910 0.593930 0.612929 0.083 Uiso 1 1 calc R U . . .
H25B H 0.258545 0.536696 0.595405 0.083 Uiso 1 1 calc R U . . .
H25C H 0.197599 0.547834 0.582625 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1379(4) 0.5971(5) 0.3318(5) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.149165 0.592817 0.286466 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1102(4) 0.6500(6) 0.3282(6) 0.074(3) Uani 1 1 d . . . . .
C28 C 0.1098(5) 0.6805(5) 0.3876(8) 0.087(3) Uani 1 1 d . . . . .
H28 H 0.126347 0.667133 0.432115 0.104 Uiso 1 1 calc R U . . .
C29 C 0.0862(6) 0.7293(7) 0.3832(12) 0.127(5) Uani 1 1 d . . . . .
H29 H 0.085281 0.749676 0.423795 0.153 Uiso 1 1 calc R U . . .
C30 C 0.0629(6) 0.7482(8) 0.3147(14) 0.144(6) Uani 1 1 d . . . . .
H30 H 0.046930 0.782222 0.308651 0.172 Uiso 1 1 calc R U . . .
C31 C 0.0640(8) 0.7150(12) 0.2553(14) 0.171(8) Uani 1 1 d . . . . .
H31 H 0.047420 0.726218 0.209747 0.205 Uiso 1 1 calc R U . . .
C32 C 0.0871(5) 0.6707(9) 0.2640(9) 0.125(6) Uani 1 1 d . . . . .
H32 H 0.088620 0.650307 0.223595 0.150 Uiso 1 1 calc R U . . .
C33 C 0.1017(4) 0.5496(6) 0.3375(5) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.1206(5) 0.4994(7) 0.3352(6) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.155463 0.495202 0.330565 0.092 Uiso 1 1 calc R U . . .
C35 C 0.0906(6) 0.4529(6) 0.3393(6) 0.085(4) Uani 1 1 d . . . . .
H35 H 0.105559 0.418479 0.340133 0.102 Uiso 1 1 calc R U . . .
C36 C 0.0390(6) 0.4594(7) 0.3422(7) 0.097(5) Uani 1 1 d . . . . .
H36 H 0.017472 0.429193 0.343227 0.117 Uiso 1 1 calc R U . . .
C37 C 0.0192(5) 0.5096(7) 0.3434(8) 0.096(5) Uani 1 1 d . . . . .
H37 H -0.016099 0.513798 0.345850 0.115 Uiso 1 1 calc R U . . .
C38 C 0.0497(5) 0.5553(7) 0.3412(6) 0.091(4) Uani 1 1 d . . . . .
H38 H 0.035036 0.589776 0.342229 0.109 Uiso 1 1 calc R U . . .
C39 C 0.2370(4) 0.6112(4) 0.1255(5) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.2859(4) 0.6140(4) 0.1075(5) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.2905(4) 0.5923(5) 0.0446(6) 0.067(3) Uani 1 1 d . . . . .
H41 H 0.323216 0.594128 0.031772 0.081 Uiso 1 1 calc R U . . .
C42 C 0.2498(4) 0.5677(5) -0.0012(5) 0.065(3) Uani 1 1 d . . . . .
C43 C 0.2026(4) 0.5669(5) 0.0185(5) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.173820 0.551327 -0.012352 0.072 Uiso 1 1 calc R U . . .
C44 C 0.1952(3) 0.5877(4) 0.0814(5) 0.048(2) Uani 1 1 d . . . . .
C45 C 0.3314(4) 0.6434(5) 0.1552(5) 0.069(3) Uani 1 1 d . . . . .
H45 H 0.330272 0.632681 0.204074 0.082 Uiso 1 1 calc R U . . .
C46 C 0.3238(4) 0.7029(5) 0.1523(6) 0.070(3) Uani 1 1 d . . . . .
C47 C 0.3380(5) 0.7333(7) 0.2115(8) 0.098(4) Uani 1 1 d . . . . .
H47 H 0.353305 0.716440 0.254245 0.117 Uiso 1 1 calc R U . . .
C48 C 0.3305(8) 0.7879(8) 0.2106(12) 0.129(6) Uani 1 1 d . . . . .
H48 H 0.342233 0.807733 0.252229 0.155 Uiso 1 1 calc R U . . .
C49 C 0.3076(7) 0.8127(8) 0.1540(14) 0.126(6) Uani 1 1 d . . . . .
H49 H 0.301268 0.849890 0.155720 0.151 Uiso 1 1 calc R U . . .
C50 C 0.2929(7) 0.7866(8) 0.0932(11) 0.126(6) Uani 1 1 d . . . . .
H50 H 0.277317 0.804832 0.051576 0.151 Uiso 1 1 calc R U . . .
C51 C 0.3014(6) 0.7305(7) 0.0932(9) 0.099(4) Uani 1 1 d . . . . .
H51 H 0.291038 0.711478 0.050632 0.119 Uiso 1 1 calc R U . . .
C52 C 0.3831(5) 0.6252(7) 0.1436(7) 0.097(4) Uani 1 1 d . . . . .
C53 C 0.4102(7) 0.6506(9) 0.1006(13) 0.161(7) Uani 1 1 d . . . . .
H53 H 0.396006 0.681647 0.076223 0.193 Uiso 1 1 calc R U . . .
C54 C 0.4578(9) 0.6320(12) 0.092(2) 0.223(12) Uani 1 1 d . . . . .
H54 H 0.475581 0.650249 0.061574 0.268 Uiso 1 1 calc R U . . .
C55 C 0.4792(8) 0.5883(13) 0.1263(16) 0.200(10) Uani 1 1 d . . . . .
H55 H 0.512274 0.575855 0.121758 0.240 Uiso 1 1 calc R U . . .
C56 C 0.4517(8) 0.5630(14) 0.1676(14) 0.202(9) Uani 1 1 d . . . . .
H56 H 0.465090 0.530985 0.190288 0.242 Uiso 1 1 calc R U . . .
C57 C 0.4063(6) 0.5817(9) 0.1773(10) 0.138(6) Uani 1 1 d . . . . .
H57 H 0.389686 0.563727 0.209204 0.166 Uiso 1 1 calc R U . . .
C58 C 0.2569(5) 0.5437(5) -0.0685(6) 0.079(3) Uani 1 1 d . . . . .
H58A H 0.247388 0.569876 -0.106181 0.095 Uiso 1 1 calc R U . . .
H58B H 0.234807 0.512226 -0.079214 0.095 Uiso 1 1 calc R U . . .
H58C H 0.293252 0.533434 -0.064263 0.095 Uiso 1 1 calc R U . . .
C59 C 0.1425(3) 0.5867(4) 0.1011(5) 0.050(2) Uani 1 1 d . . . . .
H59 H 0.148912 0.596176 0.151745 0.060 Uiso 1 1 calc R U . . .
C60 C 0.1053(5) 0.6287(5) 0.0634(7) 0.076(3) Uani 1 1 d . . . . .
C61 C 0.0559(5) 0.6321(5) 0.0731(8) 0.090(4) Uani 1 1 d . . . . .
H61 H 0.044702 0.606387 0.102344 0.108 Uiso 1 1 calc R U . . .
C62 C 0.0211(6) 0.6704(6) 0.0432(12) 0.127(6) Uani 1 1 d . . . . .
H62 H -0.012827 0.671615 0.052321 0.153 Uiso 1 1 calc R U . . .
C63 C 0.0367(9) 0.7062(10) 0.0004(18) 0.206(13) Uani 1 1 d . . . . .
H63 H 0.013744 0.733712 -0.019978 0.247 Uiso 1 1 calc R U . . .
C64 C 0.0830(9) 0.7033(12) -0.013(2) 0.28(2) Uani 1 1 d . . . . .
H64 H 0.092783 0.727947 -0.044765 0.342 Uiso 1 1 calc R U . . .
C65 C 0.1178(7) 0.6652(9) 0.0179(14) 0.176(11) Uani 1 1 d . . . . .
H65 H 0.151302 0.664303 0.007390 0.211 Uiso 1 1 calc R U . . .
C66 C 0.1188(3) 0.5310(4) 0.0953(5) 0.051(2) Uani 1 1 d . . . . .
C67 C 0.1300(4) 0.4974(5) 0.1539(6) 0.064(3) Uani 1 1 d . . . . .
H67 H 0.151979 0.509389 0.195811 0.077 Uiso 1 1 calc R U . . .
C68 C 0.1088(5) 0.4464(5) 0.1502(7) 0.071(3) Uani 1 1 d . . . . .
H68 H 0.116732 0.423284 0.189456 0.085 Uiso 1 1 calc R U . . .
C69 C 0.0762(5) 0.4295(5) 0.0897(8) 0.074(3) Uani 1 1 d . . . . .
H69 H 0.061627 0.394852 0.087721 0.089 Uiso 1 1 calc R U . . .
C70 C 0.0648(4) 0.4613(5) 0.0331(6) 0.065(3) Uani 1 1 d . . . . .
H70 H 0.042016 0.449027 -0.008061 0.078 Uiso 1 1 calc R U . . .
C71 C 0.0861(4) 0.5122(5) 0.0348(5) 0.059(3) Uani 1 1 d . . . . .
H71 H 0.078401 0.534149 -0.005493 0.071 Uiso 1 1 calc R U . . .
C84 C 0.3779(6) 0.3954(5) 0.2720(9) 0.150(6) Uani 1 1 d D . . . .
C85 C 0.3304(5) 0.3674(5) 0.2856(11) 0.168(7) Uani 1 1 d D . . . .
C86 C 0.4304(9) 0.3830(11) 0.3217(19) 0.32(2) Uani 1 1 d D . . . .
H86A H 0.440702 0.346327 0.314157 0.381 Uiso 1 1 calc R U . . .
H86B H 0.456891 0.407599 0.312213 0.381 Uiso 1 1 calc R U . . .
H86C H 0.426916 0.387160 0.370288 0.381 Uiso 1 1 calc R U . . .
C87 C 0.3700(14) 0.3825(14) 0.1931(9) 0.30(2) Uani 1 1 d D . . . .
H87A H 0.378934 0.345151 0.187109 0.362 Uiso 1 1 calc R U . . .
H87B H 0.333665 0.388562 0.170411 0.362 Uiso 1 1 calc R U . . .
H87C H 0.392291 0.405535 0.171768 0.362 Uiso 1 1 calc R U . . .
C88 C 0.3444(16) 0.3490(15) 0.3629(12) 0.31(2) Uani 1 1 d D . . . .
H88A H 0.371645 0.321929 0.368388 0.367 Uiso 1 1 calc R U . . .
H88B H 0.356816 0.379591 0.392872 0.367 Uiso 1 1 calc R U . . .
H88C H 0.313629 0.334025 0.376236 0.367 Uiso 1 1 calc R U . . .
C89 C 0.3193(11) 0.3117(8) 0.252(2) 0.274(17) Uani 1 1 d D . . . .
H89A H 0.349088 0.288362 0.268231 0.328 Uiso 1 1 calc R U . . .
H89B H 0.288509 0.296475 0.264992 0.328 Uiso 1 1 calc R U . . .
H89C H 0.313196 0.315035 0.200893 0.328 Uiso 1 1 calc R U . . .
B81 B 0.3134(7) 0.4537(7) 0.2734(8) 0.084(4) 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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 2.048(10) . ?
Au1 B81 2.085(17) . ?
O82 B81 1.35(2) . ?
O82 C84 1.450(2) . ?
O83 B81 1.298(19) . ?
O83 C85 1.451(2) . ?
N2 C1 1.373(12) . ?
N2 C3 1.375(12) . ?
N2 C6 1.444(11) . ?
N5 C1 1.361(12) . ?
N5 C4 1.368(12) . ?
N5 C39 1.439(11) . ?
C3 C4 1.354(13) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.364(13) . ?
C6 C11 1.423(13) . ?
C7 C8 1.384(13) . ?
C7 C12 1.534(12) . ?
C8 C9 1.392(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(13) . ?
C9 C25 1.497(13) . ?
C10 C11 1.395(13) . ?
C10 H10 0.9500 . ?
C11 C26 1.502(14) . ?
C12 C13 1.516(15) . ?
C12 C19 1.526(15) . ?
C12 H12 1.0000 . ?
C13 C14 1.387(15) . ?
C13 C18 1.390(14) . ?
C14 C15 1.387(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.369(15) . ?
C19 C20 1.383(17) . ?
C20 C21 1.41(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.510(18) . ?
C26 C33 1.549(16) . ?
C26 H26 1.0000 . ?
C27 C32 1.379(18) . ?
C27 C28 1.396(18) . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.44(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.44(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.26(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.359(19) . ?
C33 C38 1.397(17) . ?
C34 C35 1.423(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.37(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(19) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.383(13) . ?
C39 C40 1.408(14) . ?
C40 C41 1.377(14) . ?
C40 C45 1.546(15) . ?
C41 C42 1.392(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(14) . ?
C42 C58 1.496(14) . ?
C43 C44 1.389(13) . ?
C43 H43 0.9500 . ?
C44 C59 1.521(13) . ?
C45 C52 1.504(17) . ?
C45 C46 1.507(18) . ?
C45 H45 1.0000 . ?
C46 C51 1.372(19) . ?
C46 C47 1.372(18) . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.30(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.34(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.43(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.35(2) . ?
C52 C53 1.37(2) . ?
C53 C54 1.38(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.35(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.35(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.34(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.521(16) . ?
C59 C66 1.528(14) . ?
C59 H59 1.0000 . ?
C60 C61 1.361(18) . ?
C60 C65 1.37(2) . ?
C61 C62 1.37(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.35(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.31(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.392(14) . ?
C66 C67 1.404(14) . ?
C67 C68 1.396(17) . ?
C67 H67 0.9500 . ?
C68 C69 1.377(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.347(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.395(16) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C84 C85 1.510(2) . ?
C84 C86 1.549(2) . ?
C84 C87 1.550(2) . ?
C85 C89 1.549(2) . ?
C85 C88 1.550(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 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 B81 172.1(6) . . ?
B81 O82 C84 106.9(12) . . ?
B81 O83 C85 107.4(12) . . ?
C1 N2 C3 110.5(7) . . ?
C1 N2 C6 122.5(8) . . ?
C3 N2 C6 126.8(7) . . ?
C1 N5 C4 111.4(7) . . ?
C1 N5 C39 122.6(8) . . ?
C4 N5 C39 126.0(8) . . ?
N5 C1 N2 104.1(8) . . ?
N5 C1 Au1 127.6(7) . . ?
N2 C1 Au1 127.8(7) . . ?
C4 C3 N2 107.1(9) . . ?
C4 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C3 C4 N5 106.9(9) . . ?
C3 C4 H4 126.6 . . ?
N5 C4 H4 126.6 . . ?
C7 C6 C11 121.5(8) . . ?
C7 C6 N2 121.8(8) . . ?
C11 C6 N2 116.7(8) . . ?
C6 C7 C8 118.5(8) . . ?
C6 C7 C12 120.9(8) . . ?
C8 C7 C12 120.6(8) . . ?
C7 C8 C9 123.0(9) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 117.2(8) . . ?
C10 C9 C25 121.5(8) . . ?
C8 C9 C25 121.3(9) . . ?
C9 C10 C11 122.5(8) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 117.4(8) . . ?
C10 C11 C26 123.0(8) . . ?
C6 C11 C26 119.6(8) . . ?
C13 C12 C19 113.8(8) . . ?
C13 C12 C7 112.1(8) . . ?
C19 C12 C7 109.8(8) . . ?
C13 C12 H12 106.9 . . ?
C19 C12 H12 106.9 . . ?
C7 C12 H12 106.9 . . ?
C14 C13 C18 116.6(11) . . ?
C14 C13 C12 124.7(8) . . ?
C18 C13 C12 118.7(10) . . ?
C13 C14 C15 122.6(10) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 119.7(12) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.4(13) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.0(12) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.7(12) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 118.1(12) . . ?
C24 C19 C12 123.1(10) . . ?
C20 C19 C12 118.7(11) . . ?
C19 C20 C21 119.0(15) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.7(16) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.7(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.8(16) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 121.5(13) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C26 C27 112.0(9) . . ?
C11 C26 C33 112.4(9) . . ?
C27 C26 C33 112.5(9) . . ?
C11 C26 H26 106.5 . . ?
C27 C26 H26 106.5 . . ?
C33 C26 H26 106.5 . . ?
C32 C27 C28 118.3(15) . . ?
C32 C27 C26 119.5(14) . . ?
C28 C27 C26 122.1(10) . . ?
C29 C28 C27 121.5(15) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 117(2) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 120(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 124(2) . . ?
C31 C32 H32 117.8 . . ?
C27 C32 H32 117.8 . . ?
C34 C33 C38 118.0(12) . . ?
C34 C33 C26 118.5(10) . . ?
C38 C33 C26 123.5(13) . . ?
C33 C34 C35 123.1(12) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C36 C35 C34 118.0(15) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C37 C36 C35 119.4(13) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 122.0(13) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C33 C38 C37 119.4(15) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C44 C39 C40 121.3(8) . . ?
C44 C39 N5 120.9(8) . . ?
C40 C39 N5 117.8(8) . . ?
C41 C40 C39 117.5(9) . . ?
C41 C40 C45 121.8(9) . . ?
C39 C40 C45 120.6(9) . . ?
C40 C41 C42 123.5(9) . . ?
C40 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C43 C42 C41 116.5(9) . . ?
C43 C42 C58 121.9(10) . . ?
C41 C42 C58 121.5(10) . . ?
C42 C43 C44 123.1(9) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C39 C44 C43 118.1(8) . . ?
C39 C44 C59 120.2(8) . . ?
C43 C44 C59 121.6(8) . . ?
C52 C45 C46 114.5(11) . . ?
C52 C45 C40 112.2(10) . . ?
C46 C45 C40 111.7(9) . . ?
C52 C45 H45 105.9 . . ?
C46 C45 H45 105.9 . . ?
C40 C45 H45 105.9 . . ?
C51 C46 C47 115.1(14) . . ?
C51 C46 C45 124.3(12) . . ?
C47 C46 C45 120.6(12) . . ?
C46 C47 C48 121.9(16) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 121.6(18) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 121.0(19) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 117.8(18) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 H50 121.1 . . ?
C46 C51 C50 122.6(16) . . ?
C46 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C57 C52 C53 115.8(16) . . ?
C57 C52 C45 120.3(15) . . ?
C53 C52 C45 124.0(17) . . ?
C52 C53 C54 121(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 121(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 117(2) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C57 C56 C55 122(3) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C52 123(2) . . ?
C56 C57 H57 118.6 . . ?
C52 C57 H57 118.6 . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C44 C59 C60 113.4(8) . . ?
C44 C59 C66 112.3(8) . . ?
C60 C59 C66 112.8(8) . . ?
C44 C59 H59 105.9 . . ?
C60 C59 H59 105.9 . . ?
C66 C59 H59 105.9 . . ?
C61 C60 C65 114.7(13) . . ?
C61 C60 C59 121.1(11) . . ?
C65 C60 C59 124.2(12) . . ?
C60 C61 C62 124.0(15) . . ?
C60 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C63 C62 C61 117.9(17) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C64 C63 C62 120.5(19) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 121(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C60 C65 C64 121.6(19) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C71 C66 C67 118.5(10) . . ?
C71 C66 C59 123.0(9) . . ?
C67 C66 C59 118.5(9) . . ?
C68 C67 C66 119.8(11) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 119.8(11) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 121.2(11) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C69 C70 C71 120.2(11) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C66 C71 C70 120.4(11) . . ?
C66 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
O82 C84 C85 100.2(11) . . ?
O82 C84 C86 105.9(14) . . ?
C85 C84 C86 117.6(19) . . ?
O82 C84 C87 113.8(17) . . ?
C85 C84 C87 98(2) . . ?
C86 C84 C87 120(2) . . ?
O83 C85 C84 102.7(11) . . ?
O83 C85 C89 117.6(16) . . ?
C84 C85 C89 115.8(16) . . ?
O83 C85 C88 117.2(17) . . ?
C84 C85 C88 106(2) . . ?
C89 C85 C88 98(2) . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O83 B81 O82 113.0(14) . . ?
O83 B81 Au1 122.4(13) . . ?
O82 B81 Au1 124.6(13) . . ?

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 -0.1(9) . . . . ?
C39 N5 C1 N2 -178.3(7) . . . . ?
C4 N5 C1 Au1 -172.3(6) . . . . ?
C39 N5 C1 Au1 9.4(12) . . . . ?
C3 N2 C1 N5 0.2(9) . . . . ?
C6 N2 C1 N5 175.8(7) . . . . ?
C3 N2 C1 Au1 172.5(6) . . . . ?
C6 N2 C1 Au1 -11.9(12) . . . . ?
C1 N2 C3 C4 -0.3(10) . . . . ?
C6 N2 C3 C4 -175.7(8) . . . . ?
N2 C3 C4 N5 0.2(10) . . . . ?
C1 N5 C4 C3 -0.1(10) . . . . ?
C39 N5 C4 C3 178.1(8) . . . . ?
C1 N2 C6 C7 89.5(11) . . . . ?
C3 N2 C6 C7 -95.7(12) . . . . ?
C1 N2 C6 C11 -90.7(11) . . . . ?
C3 N2 C6 C11 84.2(11) . . . . ?
C11 C6 C7 C8 -1.4(15) . . . . ?
N2 C6 C7 C8 178.4(9) . . . . ?
C11 C6 C7 C12 179.3(9) . . . . ?
N2 C6 C7 C12 -0.9(14) . . . . ?
C6 C7 C8 C9 0.8(15) . . . . ?
C12 C7 C8 C9 -179.8(9) . . . . ?
C7 C8 C9 C10 0.2(16) . . . . ?
C7 C8 C9 C25 179.5(10) . . . . ?
C8 C9 C10 C11 -0.7(16) . . . . ?
C25 C9 C10 C11 180.0(11) . . . . ?
C9 C10 C11 C6 0.2(16) . . . . ?
C9 C10 C11 C26 -177.0(11) . . . . ?
C7 C6 C11 C10 0.9(15) . . . . ?
N2 C6 C11 C10 -178.9(9) . . . . ?
C7 C6 C11 C26 178.2(10) . . . . ?
N2 C6 C11 C26 -1.6(14) . . . . ?
C6 C7 C12 C13 86.0(11) . . . . ?
C8 C7 C12 C13 -93.4(11) . . . . ?
C6 C7 C12 C19 -146.5(9) . . . . ?
C8 C7 C12 C19 34.2(12) . . . . ?
C19 C12 C13 C14 -124.4(10) . . . . ?
C7 C12 C13 C14 1.0(13) . . . . ?
C19 C12 C13 C18 55.8(12) . . . . ?
C7 C12 C13 C18 -178.8(9) . . . . ?
C18 C13 C14 C15 1.4(16) . . . . ?
C12 C13 C14 C15 -178.4(10) . . . . ?
C13 C14 C15 C16 -1.3(18) . . . . ?
C14 C15 C16 C17 0.8(19) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C14 C13 C18 C17 -1.0(16) . . . . ?
C12 C13 C18 C17 178.8(11) . . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C13 C12 C19 C24 26.5(13) . . . . ?
C7 C12 C19 C24 -100.0(11) . . . . ?
C13 C12 C19 C20 -157.8(9) . . . . ?
C7 C12 C19 C20 75.7(11) . . . . ?
C24 C19 C20 C21 2.9(17) . . . . ?
C12 C19 C20 C21 -173.0(11) . . . . ?
C19 C20 C21 C22 -5(2) . . . . ?
C20 C21 C22 C23 4(3) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C20 C19 C24 C23 0.3(17) . . . . ?
C12 C19 C24 C23 176.1(10) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C10 C11 C26 C27 91.1(12) . . . . ?
C6 C11 C26 C27 -86.0(11) . . . . ?
C10 C11 C26 C33 -36.6(15) . . . . ?
C6 C11 C26 C33 146.2(10) . . . . ?
C11 C26 C27 C32 141.9(11) . . . . ?
C33 C26 C27 C32 -90.5(12) . . . . ?
C11 C26 C27 C28 -34.2(13) . . . . ?
C33 C26 C27 C28 93.5(12) . . . . ?
C32 C27 C28 C29 1.5(18) . . . . ?
C26 C27 C28 C29 177.6(11) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 C32 -3(3) . . . . ?
C30 C31 C32 C27 3(3) . . . . ?
C28 C27 C32 C31 -2(2) . . . . ?
C26 C27 C32 C31 -178.5(17) . . . . ?
C11 C26 C33 C34 -58.1(12) . . . . ?
C27 C26 C33 C34 174.4(9) . . . . ?
C11 C26 C33 C38 125.5(11) . . . . ?
C27 C26 C33 C38 -2.0(14) . . . . ?
C38 C33 C34 C35 -2.8(16) . . . . ?
C26 C33 C34 C35 -179.4(9) . . . . ?
C33 C34 C35 C36 3.5(18) . . . . ?
C34 C35 C36 C37 -2.3(19) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C34 C33 C38 C37 1.0(16) . . . . ?
C26 C33 C38 C37 177.4(10) . . . . ?
C36 C37 C38 C33 0(2) . . . . ?
C1 N5 C39 C44 88.5(11) . . . . ?
C4 N5 C39 C44 -89.5(11) . . . . ?
C1 N5 C39 C40 -88.6(11) . . . . ?
C4 N5 C39 C40 93.4(11) . . . . ?
C44 C39 C40 C41 -0.4(15) . . . . ?
N5 C39 C40 C41 176.6(9) . . . . ?
C44 C39 C40 C45 176.2(10) . . . . ?
N5 C39 C40 C45 -6.7(14) . . . . ?
C39 C40 C41 C42 -0.3(17) . . . . ?
C45 C40 C41 C42 -177.0(11) . . . . ?
C40 C41 C42 C43 1.5(18) . . . . ?
C40 C41 C42 C58 -178.9(11) . . . . ?
C41 C42 C43 C44 -1.9(17) . . . . ?
C58 C42 C43 C44 178.5(11) . . . . ?
C40 C39 C44 C43 0.0(15) . . . . ?
N5 C39 C44 C43 -177.0(9) . . . . ?
C40 C39 C44 C59 -178.0(9) . . . . ?
N5 C39 C44 C59 5.0(14) . . . . ?
C42 C43 C44 C39 1.2(16) . . . . ?
C42 C43 C44 C59 179.2(10) . . . . ?
C41 C40 C45 C52 -25.4(17) . . . . ?
C39 C40 C45 C52 158.1(12) . . . . ?
C41 C40 C45 C46 104.7(12) . . . . ?
C39 C40 C45 C46 -71.8(12) . . . . ?
C52 C45 C46 C51 92.9(14) . . . . ?
C40 C45 C46 C51 -36.0(14) . . . . ?
C52 C45 C46 C47 -89.5(14) . . . . ?
C40 C45 C46 C47 141.6(11) . . . . ?
C51 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C48 -178.6(14) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C48 C49 C50 -4(3) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C47 C46 C51 C50 0(2) . . . . ?
C45 C46 C51 C50 177.3(13) . . . . ?
C49 C50 C51 C46 0(2) . . . . ?
C46 C45 C52 C57 146.0(14) . . . . ?
C40 C45 C52 C57 -85.2(16) . . . . ?
C46 C45 C52 C53 -32.7(19) . . . . ?
C40 C45 C52 C53 96.0(18) . . . . ?
C57 C52 C53 C54 1(3) . . . . ?
C45 C52 C53 C54 179.8(19) . . . . ?
C52 C53 C54 C55 -1(4) . . . . ?
C53 C54 C55 C56 2(4) . . . . ?
C54 C55 C56 C57 -3(4) . . . . ?
C55 C56 C57 C52 4(4) . . . . ?
C53 C52 C57 C56 -3(3) . . . . ?
C45 C52 C57 C56 178.4(17) . . . . ?
C39 C44 C59 C60 101.3(11) . . . . ?
C43 C44 C59 C60 -76.7(12) . . . . ?
C39 C44 C59 C66 -129.4(9) . . . . ?
C43 C44 C59 C66 52.7(12) . . . . ?
C44 C59 C60 C61 177.7(11) . . . . ?
C66 C59 C60 C61 48.6(15) . . . . ?
C44 C59 C60 C65 -2(2) . . . . ?
C66 C59 C60 C65 -131.0(18) . . . . ?
C65 C60 C61 C62 -3(2) . . . . ?
C59 C60 C61 C62 177.1(14) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 2(4) . . . . ?
C62 C63 C64 C65 -3(6) . . . . ?
C61 C60 C65 C64 2(4) . . . . ?
C59 C60 C65 C64 -178(3) . . . . ?
C63 C64 C65 C60 1(6) . . . . ?
C44 C59 C66 C71 -91.5(10) . . . . ?
C60 C59 C66 C71 38.2(12) . . . . ?
C44 C59 C66 C67 89.1(10) . . . . ?
C60 C59 C66 C67 -141.2(9) . . . . ?
C71 C66 C67 C68 0.4(13) . . . . ?
C59 C66 C67 C68 179.8(8) . . . . ?
C66 C67 C68 C69 -1.1(14) . . . . ?
C67 C68 C69 C70 0.7(15) . . . . ?
C68 C69 C70 C71 0.5(15) . . . . ?
C67 C66 C71 C70 0.7(13) . . . . ?
C59 C66 C71 C70 -178.6(8) . . . . ?
C69 C70 C71 C66 -1.2(14) . . . . ?
B81 O82 C84 C85 -27.2(17) . . . . ?
B81 O82 C84 C86 -150(2) . . . . ?
B81 O82 C84 C87 76(2) . . . . ?
B81 O83 C85 C84 -23.5(17) . . . . ?
B81 O83 C85 C89 -152(2) . . . . ?
B81 O83 C85 C88 92(2) . . . . ?
O82 C84 C85 O83 29.9(17) . . . . ?
C86 C84 C85 O83 144.1(18) . . . . ?
C87 C84 C85 O83 -86.1(15) . . . . ?
O82 C84 C85 C89 159(2) . . . . ?
C86 C84 C85 C89 -86(3) . . . . ?
C87 C84 C85 C89 43(2) . . . . ?
O82 C84 C85 C88 -93.6(17) . . . . ?
C86 C84 C85 C88 21(2) . . . . ?
C87 C84 C85 C88 150.4(17) . . . . ?
C85 O83 B81 O82 6.6(19) . . . . ?
C85 O83 B81 Au1 -173.9(11) . . . . ?
C84 O82 B81 O83 14.2(19) . . . . ?
C84 O82 B81 Au1 -165.2(11) . . . . ?


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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Au(IPrstar)(Bpin)
####################################################################### 
# 
# 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_[Au2(IPr)2H][(HOCO)2Bpin]
_database_code_depnum_ccdc_archive 'CCDC 1838600'
loop_
_audit_author_name
_audit_author_address
'David B. Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2018-05-31 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C63 H89 Au2 B N4 O8'
_chemical_formula_moiety         'C54 H73 Au2 N4, C8 H14 B O6, C H2 O2'
_chemical_formula_weight         1435.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   15.5934(18)
_cell_length_b                   15.2396(15)
_cell_length_c                   27.251(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.496(4)
_cell_angle_gamma                90.0000
_cell_volume                     6367.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11087
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888.00
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.869

#==============================================================================
# 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            76459
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11654
_reflns_number_gt                9136
_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          0.0506
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0536
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11654
_refine_ls_number_parameters     728
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0208P)²+9.5578P] 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          0.004
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.83
_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)
;
B B 0.0013 0.0007
;
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 0.65960(2) 0.86687(2) 0.41684(2) 0.02721(5) Uani 1 1 d . . . . .
H1 H 0.741(3) 0.916(3) 0.4517(16) 0.048(14) Uiso 1 1 d . . . . .
Au2 Au 0.79869(2) 0.83269(2) 0.49209(2) 0.02503(5) Uani 1 1 d . . . . .
O61 O 0.14280(19) 0.74718(19) 0.70241(11) 0.0327(7) Uani 1 1 d . . . . .
O64 O 0.1517(2) 0.6590(2) 0.77267(11) 0.0385(8) Uani 1 1 d . . . . .
O69 O 0.2563(2) 0.6334(2) 0.72085(13) 0.0434(9) Uani 1 1 d . . . . .
O71 O 0.3678(3) 0.6386(3) 0.68151(16) 0.0652(11) Uani 1 1 d . . . . .
O72 O 0.1097(2) 0.5960(2) 0.68741(12) 0.0433(9) Uani 1 1 d . . . . .
O74 O 0.0173(3) 0.4866(2) 0.67339(14) 0.0607(11) Uani 1 1 d . . . . .
O81 O 0.4736(5) 0.6519(5) 0.6214(3) 0.134(2) Uani 1 1 d . . . . .
H81 H 0.436710 0.651751 0.640378 0.161 Uiso 1 1 calc R U . . .
O83 O 0.3551(5) 0.6808(5) 0.5634(3) 0.155(3) Uani 1 1 d . . . . .
N2 N 0.4749(2) 0.8887(2) 0.35885(13) 0.0297(9) Uani 1 1 d . . . . .
N5 N 0.5481(2) 0.8002(2) 0.32156(13) 0.0289(9) Uani 1 1 d . . . . .
N32 N 0.9348(2) 0.7920(2) 0.58364(12) 0.0225(8) Uani 1 1 d . . . . .
N35 N 0.8897(2) 0.6732(2) 0.54531(12) 0.0259(8) Uani 1 1 d . . . . .
C1 C 0.5528(3) 0.8477(3) 0.36319(16) 0.0280(10) Uani 1 1 d . . . . .
C3 C 0.4232(3) 0.8672(3) 0.31400(17) 0.0348(11) Uani 1 1 d . . . . .
H3 H 0.365785 0.887932 0.301868 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4687(3) 0.8119(3) 0.29073(17) 0.0346(12) Uani 1 1 d . . . . .
H4 H 0.449899 0.785746 0.258960 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4520(3) 0.9511(3) 0.39447(16) 0.0316(11) Uani 1 1 d . . . . .
C7 C 0.4714(3) 1.0385(3) 0.38875(17) 0.0325(11) Uani 1 1 d . . . . .
C8 C 0.4484(3) 1.0963(4) 0.42373(19) 0.0462(14) Uani 1 1 d . . . . .
H8 H 0.461503 1.156953 0.421776 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4071(3) 1.0672(4) 0.4608(2) 0.0526(16) Uani 1 1 d . . . . .
H9 H 0.392607 1.107917 0.484458 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3863(3) 0.9800(4) 0.46455(19) 0.0520(15) Uani 1 1 d . . . . .
H10 H 0.357125 0.961505 0.490491 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4074(3) 0.9182(4) 0.43067(18) 0.0412(13) Uani 1 1 d . . . . .
C12 C 0.5150(3) 1.0712(3) 0.34730(19) 0.0425(13) Uani 1 1 d . . . . .
H12 H 0.518566 1.020805 0.324264 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4624(4) 1.1435(4) 0.3170(2) 0.0683(18) Uani 1 1 d . . . . .
H13A H 0.458079 1.194113 0.338562 0.082 Uiso 1 1 calc R U . . .
H13B H 0.403838 1.121682 0.303300 0.082 Uiso 1 1 calc R U . . .
H13C H 0.491625 1.161134 0.289596 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6072(4) 1.1027(4) 0.3665(2) 0.0641(17) Uani 1 1 d . . . . .
H14A H 0.641540 1.054695 0.384238 0.077 Uiso 1 1 calc R U . . .
H14B H 0.605836 1.152105 0.389328 0.077 Uiso 1 1 calc R U . . .
H14C H 0.633840 1.121488 0.338328 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3802(4) 0.8223(4) 0.4327(2) 0.0521(15) Uani 1 1 d . . . . .
H15 H 0.369816 0.799652 0.397636 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2962(4) 0.8091(5) 0.4525(2) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.305401 0.825860 0.487775 0.088 Uiso 1 1 calc R U . . .
H16B H 0.278959 0.747229 0.449050 0.088 Uiso 1 1 calc R U . . .
H16C H 0.250091 0.845599 0.433446 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4522(4) 0.7666(4) 0.4626(2) 0.0654(17) Uani 1 1 d . . . . .
H17A H 0.434552 0.704755 0.460507 0.078 Uiso 1 1 calc R U . . .
H17B H 0.462501 0.785374 0.497608 0.078 Uiso 1 1 calc R U . . .
H17C H 0.505825 0.773679 0.449098 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6149(3) 0.7389(3) 0.31291(16) 0.0298(11) Uani 1 1 d . . . . .
C19 C 0.6840(3) 0.7705(3) 0.29168(17) 0.0336(11) Uani 1 1 d . . . . .
C20 C 0.7471(3) 0.7097(4) 0.28483(18) 0.0438(13) Uani 1 1 d . . . . .
H20 H 0.796239 0.728636 0.271527 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7400(4) 0.6229(4) 0.2968(2) 0.0522(15) Uani 1 1 d . . . . .
H21 H 0.783642 0.582552 0.291219 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6707(4) 0.5939(4) 0.3169(2) 0.0522(15) Uani 1 1 d . . . . .
H22 H 0.666618 0.533454 0.324725 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6061(3) 0.6517(3) 0.32593(19) 0.0421(13) Uani 1 1 d . . . . .
C24 C 0.6912(3) 0.8648(3) 0.2763(2) 0.0422(13) Uani 1 1 d . . . . .
H24 H 0.639110 0.896775 0.283847 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6913(5) 0.8747(4) 0.2209(2) 0.074(2) Uani 1 1 d . . . . .
H25A H 0.637123 0.850514 0.201821 0.089 Uiso 1 1 calc R U . . .
H25B H 0.741223 0.842919 0.212315 0.089 Uiso 1 1 calc R U . . .
H25C H 0.695733 0.936973 0.212778 0.089 Uiso 1 1 calc R U . . .
C26 C 0.7718(4) 0.9077(4) 0.3064(3) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.824151 0.879891 0.298337 0.091 Uiso 1 1 calc R U . . .
H26B H 0.771311 0.900697 0.342119 0.091 Uiso 1 1 calc R U . . .
H26C H 0.772001 0.970352 0.298245 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5303(4) 0.6194(4) 0.3486(2) 0.0559(15) Uani 1 1 d . . . . .
H27 H 0.493425 0.671395 0.353255 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4734(4) 0.5551(5) 0.3148(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.508384 0.504131 0.308746 0.107 Uiso 1 1 calc R U . . .
H28B H 0.449805 0.583664 0.283037 0.107 Uiso 1 1 calc R U . . .
H28C H 0.425288 0.535791 0.330897 0.107 Uiso 1 1 calc R U . . .
C29 C 0.5635(5) 0.5799(5) 0.4001(3) 0.084(2) Uani 1 1 d . . . . .
H29A H 0.602056 0.621972 0.420531 0.101 Uiso 1 1 calc R U . . .
H29B H 0.595887 0.525854 0.396493 0.101 Uiso 1 1 calc R U . . .
H29C H 0.513924 0.566431 0.416359 0.101 Uiso 1 1 calc R U . . .
C31 C 0.8790(3) 0.7608(3) 0.54344(15) 0.0226(9) Uani 1 1 d . . . . .
C33 C 0.9806(3) 0.7237(3) 0.61012(16) 0.0281(10) Uani 1 1 d . . . . .
H33 H 1.023586 0.728498 0.639547 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9521(3) 0.6499(3) 0.58599(15) 0.0275(10) Uani 1 1 d . . . . .
H34 H 0.971200 0.592040 0.595156 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9574(3) 0.8829(3) 0.59509(15) 0.0240(10) Uani 1 1 d . . . . .
C37 C 1.0351(3) 0.9128(3) 0.58190(16) 0.0304(11) Uani 1 1 d . . . . .
C38 C 1.0614(3) 0.9971(3) 0.59695(18) 0.0382(12) Uani 1 1 d . . . . .
H38 H 1.113724 1.019973 0.588859 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0131(3) 1.0479(3) 0.62324(18) 0.0405(13) Uani 1 1 d . . . . .
H39 H 1.033246 1.104991 0.633685 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9357(3) 1.0177(3) 0.63484(17) 0.0336(11) Uani 1 1 d . . . . .
H40 H 0.902813 1.054501 0.652555 0.040 Uiso 1 1 calc R U . . .
C41 C 0.9056(3) 0.9342(3) 0.62092(15) 0.0257(10) Uani 1 1 d . . . . .
C42 C 1.0885(3) 0.8575(3) 0.55205(18) 0.0379(12) Uani 1 1 d . . . . .
H42 H 1.061271 0.797888 0.547796 0.046 Uiso 1 1 calc R U . . .
C43 C 1.1815(4) 0.8464(5) 0.5799(2) 0.0701(19) Uani 1 1 d . . . . .
H43A H 1.212099 0.902720 0.580929 0.084 Uiso 1 1 calc R U . . .
H43B H 1.211580 0.802889 0.562659 0.084 Uiso 1 1 calc R U . . .
H43C H 1.180767 0.826463 0.613985 0.084 Uiso 1 1 calc R U . . .
C44 C 1.0859(5) 0.8955(5) 0.5009(2) 0.080(2) Uani 1 1 d . . . . .
H44A H 1.116168 0.855936 0.481349 0.096 Uiso 1 1 calc R U . . .
H44B H 1.114851 0.952818 0.503855 0.096 Uiso 1 1 calc R U . . .
H44C H 1.025155 0.902412 0.484149 0.096 Uiso 1 1 calc R U . . .
C45 C 0.8199(3) 0.9001(3) 0.63295(17) 0.0334(11) Uani 1 1 d . . . . .
H45 H 0.785544 0.874918 0.601538 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8321(4) 0.8281(4) 0.6719(2) 0.0590(16) Uani 1 1 d . . . . .
H46A H 0.774992 0.806451 0.676583 0.071 Uiso 1 1 calc R U . . .
H46B H 0.863988 0.851301 0.703534 0.071 Uiso 1 1 calc R U . . .
H46C H 0.865364 0.779763 0.660694 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7649(3) 0.9723(4) 0.6503(2) 0.0521(15) Uani 1 1 d . . . . .
H47A H 0.794895 0.995423 0.682471 0.062 Uiso 1 1 calc R U . . .
H47B H 0.708153 0.948297 0.654136 0.062 Uiso 1 1 calc R U . . .
H47C H 0.756190 1.019689 0.625613 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8495(3) 0.6110(3) 0.50797(16) 0.0278(10) Uani 1 1 d . . . . .
C49 C 0.8839(3) 0.6028(3) 0.46428(17) 0.0313(11) Uani 1 1 d . . . . .
C50 C 0.8493(3) 0.5363(3) 0.43151(17) 0.0404(12) Uani 1 1 d . . . . .
H50 H 0.870762 0.528215 0.401365 0.049 Uiso 1 1 calc R U . . .
C51 C 0.7848(4) 0.4823(3) 0.4420(2) 0.0495(14) Uani 1 1 d . . . . .
H51 H 0.762908 0.436735 0.419387 0.059 Uiso 1 1 calc R U . . .
C52 C 0.7511(3) 0.4931(3) 0.4851(2) 0.0463(14) Uani 1 1 d . . . . .
H52 H 0.705940 0.455312 0.491449 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7822(3) 0.5584(3) 0.51913(18) 0.0353(11) Uani 1 1 d . . . . .
C54 C 0.9570(3) 0.6609(3) 0.45273(18) 0.0375(12) Uani 1 1 d . . . . .
H54 H 0.970278 0.705694 0.479843 0.045 Uiso 1 1 calc R U . . .
C55 C 1.0398(4) 0.6095(4) 0.4515(2) 0.0554(15) Uani 1 1 d . . . . .
H55A H 1.086622 0.650064 0.447186 0.067 Uiso 1 1 calc R U . . .
H55B H 1.029647 0.567936 0.423593 0.067 Uiso 1 1 calc R U . . .
H55C H 1.056645 0.577287 0.482892 0.067 Uiso 1 1 calc R U . . .
C56 C 0.9282(4) 0.7091(4) 0.4038(2) 0.0620(17) Uani 1 1 d . . . . .
H56A H 0.917275 0.666606 0.376368 0.074 Uiso 1 1 calc R U . . .
H56B H 0.974123 0.749867 0.398346 0.074 Uiso 1 1 calc R U . . .
H56C H 0.874604 0.741865 0.405101 0.074 Uiso 1 1 calc R U . . .
C57 C 0.7444(3) 0.5710(4) 0.56611(19) 0.0459(13) Uani 1 1 d . . . . .
H57 H 0.784788 0.610873 0.588562 0.055 Uiso 1 1 calc R U . . .
C58 C 0.7380(7) 0.4880(5) 0.5942(3) 0.126(4) Uani 1 1 d . . . . .
H58A H 0.697348 0.447811 0.573626 0.151 Uiso 1 1 calc R U . . .
H58B H 0.716676 0.501053 0.625077 0.151 Uiso 1 1 calc R U . . .
H58C H 0.795637 0.460490 0.602317 0.151 Uiso 1 1 calc R U . . .
C59 C 0.6582(6) 0.6152(8) 0.5548(3) 0.142(4) Uani 1 1 d . . . . .
H59A H 0.638283 0.628670 0.586094 0.170 Uiso 1 1 calc R U . . .
H59B H 0.615896 0.576290 0.534445 0.170 Uiso 1 1 calc R U . . .
H59C H 0.663389 0.669659 0.536522 0.170 Uiso 1 1 calc R U . . .
C62 C 0.1451(3) 0.8045(3) 0.74473(17) 0.0328(11) Uani 1 1 d . . . . .
C63 C 0.1140(3) 0.7422(3) 0.78321(17) 0.0354(11) Uani 1 1 d . . . . .
C65 C 0.2390(3) 0.8354(3) 0.7622(2) 0.0448(13) Uani 1 1 d . . . . .
H65A H 0.260905 0.861734 0.734082 0.054 Uiso 1 1 calc R U . . .
H65B H 0.275619 0.785205 0.774968 0.054 Uiso 1 1 calc R U . . .
H65C H 0.240586 0.879088 0.788743 0.054 Uiso 1 1 calc R U . . .
C66 C 0.0867(3) 0.8827(3) 0.72908(19) 0.0382(12) Uani 1 1 d . . . . .
H66A H 0.027959 0.862289 0.714510 0.046 Uiso 1 1 calc R U . . .
H66B H 0.110387 0.917235 0.704296 0.046 Uiso 1 1 calc R U . . .
H66C H 0.083835 0.919349 0.758309 0.046 Uiso 1 1 calc R U . . .
C67 C 0.1463(4) 0.7661(4) 0.83738(18) 0.0501(14) Uani 1 1 d . . . . .
H67A H 0.210234 0.765117 0.844440 0.060 Uiso 1 1 calc R U . . .
H67B H 0.123927 0.723569 0.858912 0.060 Uiso 1 1 calc R U . . .
H67C H 0.125711 0.824955 0.843833 0.060 Uiso 1 1 calc R U . . .
C68 C 0.0144(3) 0.7321(4) 0.77342(19) 0.0451(13) Uani 1 1 d . . . . .
H68A H -0.001728 0.683380 0.793389 0.054 Uiso 1 1 calc R U . . .
H68B H -0.006437 0.720024 0.737928 0.054 Uiso 1 1 calc R U . . .
H68C H -0.012215 0.786440 0.782697 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2924(4) 0.6546(3) 0.6841(2) 0.0444(13) Uani 1 1 d . . . . .
H70 H 0.258020 0.685022 0.657023 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0594(4) 0.5377(3) 0.7014(2) 0.0457(13) Uani 1 1 d . . . . .
H73 H 0.055450 0.535020 0.735720 0.055 Uiso 1 1 calc R U . . .
C82 C 0.4336(8) 0.6647(7) 0.5749(4) 0.117(3) Uani 1 1 d . . . . .
H82 H 0.466973 0.661382 0.549031 0.141 Uiso 1 1 calc R U . . .
B61 B 0.1630(4) 0.6604(4) 0.7220(2) 0.0350(13) 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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 2.027(4) . ?
Au1 Au2 2.7496(3) . ?
Au1 H1 1.62(5) . ?
Au2 C31 2.022(4) . ?
Au2 H1 1.81(5) . ?
O61 B61 1.440(6) . ?
O61 C62 1.442(5) . ?
O64 B61 1.423(6) . ?
O64 C63 1.447(5) . ?
O69 C70 1.276(6) . ?
O69 B61 1.518(7) . ?
O71 C70 1.216(6) . ?
O72 C73 1.288(6) . ?
O72 B61 1.502(6) . ?
O74 C73 1.198(6) . ?
O81 C82 1.323(11) . ?
O81 H81 0.8400 . ?
O83 C82 1.231(12) . ?
N2 C1 1.351(5) . ?
N2 C3 1.376(5) . ?
N2 C6 1.449(6) . ?
N5 C1 1.337(5) . ?
N5 C4 1.375(5) . ?
N5 C18 1.450(5) . ?
N32 C31 1.354(5) . ?
N32 C33 1.387(5) . ?
N32 C36 1.449(5) . ?
N35 C31 1.346(5) . ?
N35 C34 1.381(5) . ?
N35 C48 1.447(5) . ?
C3 C4 1.334(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.381(7) . ?
C6 C11 1.400(7) . ?
C7 C8 1.393(7) . ?
C7 C12 1.505(7) . ?
C8 C9 1.367(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.525(8) . ?
C12 C14 1.516(7) . ?
C12 C13 1.523(7) . ?
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 1.518(8) . ?
C15 C17 1.522(8) . ?
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 1.388(7) . ?
C18 C19 1.398(6) . ?
C19 C20 1.389(6) . ?
C19 C24 1.506(7) . ?
C20 C21 1.372(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(8) . ?
C24 C26 1.518(7) . ?
C24 C25 1.519(8) . ?
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 1.516(9) . ?
C27 C29 1.528(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 . ?
C33 C34 1.338(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C37 1.401(6) . ?
C36 C41 1.402(6) . ?
C37 C38 1.388(6) . ?
C37 C42 1.520(6) . ?
C38 C39 1.370(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C45 1.525(6) . ?
C42 C44 1.503(7) . ?
C42 C43 1.518(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(7) . ?
C45 C47 1.522(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.398(6) . ?
C48 C49 1.398(6) . ?
C49 C50 1.393(6) . ?
C49 C54 1.520(7) . ?
C50 C51 1.370(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 C57 1.516(7) . ?
C54 C55 1.515(7) . ?
C54 C56 1.517(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.486(9) . ?
C57 C58 1.491(9) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C62 C66 1.514(6) . ?
C62 C65 1.529(6) . ?
C62 C63 1.556(7) . ?
C63 C67 1.515(6) . ?
C63 C68 1.536(7) . ?
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 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70 0.9500 . ?
C73 H73 0.9500 . ?
C82 H82 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 Au2 160.61(12) . . ?
C1 Au1 H1 160.2(16) . . ?
Au2 Au1 H1 39.1(16) . . ?
C31 Au2 Au1 157.50(12) . . ?
C31 Au2 H1 168.1(15) . . ?
Au1 Au2 H1 34.4(14) . . ?
B61 O61 C62 106.7(3) . . ?
B61 O64 C63 107.8(3) . . ?
C70 O69 B61 120.6(4) . . ?
C73 O72 B61 124.2(4) . . ?
C82 O81 H81 109.5 . . ?
C1 N2 C3 109.9(4) . . ?
C1 N2 C6 124.9(4) . . ?
C3 N2 C6 125.1(4) . . ?
C1 N5 C4 110.6(4) . . ?
C1 N5 C18 123.8(4) . . ?
C4 N5 C18 125.3(4) . . ?
C31 N32 C33 110.6(3) . . ?
C31 N32 C36 127.2(3) . . ?
C33 N32 C36 121.5(3) . . ?
C31 N35 C34 110.5(3) . . ?
C31 N35 C48 126.0(3) . . ?
C34 N35 C48 123.2(3) . . ?
N5 C1 N2 105.5(4) . . ?
N5 C1 Au1 126.9(3) . . ?
N2 C1 Au1 127.1(3) . . ?
C4 C3 N2 107.2(4) . . ?
C4 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C3 C4 N5 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
N5 C4 H4 126.6 . . ?
C7 C6 C11 124.9(4) . . ?
C7 C6 N2 118.1(4) . . ?
C11 C6 N2 116.9(4) . . ?
C6 C7 C8 116.4(5) . . ?
C6 C7 C12 122.9(4) . . ?
C8 C7 C12 120.8(5) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 115.5(5) . . ?
C10 C11 C15 121.4(5) . . ?
C6 C11 C15 123.0(4) . . ?
C7 C12 C14 112.0(4) . . ?
C7 C12 C13 112.1(4) . . ?
C14 C12 C13 109.9(5) . . ?
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 . . ?
C16 C15 C17 109.5(5) . . ?
C16 C15 C11 113.8(5) . . ?
C17 C15 C11 111.8(4) . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C11 C15 H15 107.1 . . ?
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 123.7(4) . . ?
C23 C18 N5 117.8(4) . . ?
C19 C18 N5 118.4(4) . . ?
C20 C19 C18 116.3(5) . . ?
C20 C19 C24 120.6(5) . . ?
C18 C19 C24 123.1(4) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 116.9(5) . . ?
C18 C23 C27 122.5(4) . . ?
C22 C23 C27 120.6(5) . . ?
C19 C24 C26 111.0(5) . . ?
C19 C24 C25 112.6(4) . . ?
C26 C24 C25 110.1(5) . . ?
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 . . ?
C23 C27 C28 112.1(5) . . ?
C23 C27 C29 110.1(5) . . ?
C28 C27 C29 111.4(5) . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
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 . . ?
N35 C31 N32 105.1(3) . . ?
N35 C31 Au2 128.4(3) . . ?
N32 C31 Au2 126.5(3) . . ?
C34 C33 N32 106.3(4) . . ?
C34 C33 H33 126.8 . . ?
N32 C33 H33 126.8 . . ?
C33 C34 N35 107.5(4) . . ?
C33 C34 H34 126.2 . . ?
N35 C34 H34 126.2 . . ?
C37 C36 C41 123.4(4) . . ?
C37 C36 N32 116.3(4) . . ?
C41 C36 N32 120.1(4) . . ?
C38 C37 C36 116.6(4) . . ?
C38 C37 C42 120.7(4) . . ?
C36 C37 C42 122.7(4) . . ?
C39 C38 C37 121.2(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 121.1(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 116.9(4) . . ?
C40 C41 C45 121.4(4) . . ?
C36 C41 C45 121.7(4) . . ?
C44 C42 C43 111.5(5) . . ?
C44 C42 C37 111.0(4) . . ?
C43 C42 C37 111.1(4) . . ?
C44 C42 H42 107.7 . . ?
C43 C42 H42 107.7 . . ?
C37 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 108.2(4) . . ?
C46 C45 C41 113.2(4) . . ?
C47 C45 C41 112.8(4) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C41 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 123.6(4) . . ?
C53 C48 N35 118.0(4) . . ?
C49 C48 N35 118.2(4) . . ?
C50 C49 C48 116.5(4) . . ?
C50 C49 C54 120.6(4) . . ?
C48 C49 C54 122.9(4) . . ?
C51 C50 C49 121.1(5) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C48 116.8(4) . . ?
C52 C53 C57 120.9(4) . . ?
C48 C53 C57 122.2(4) . . ?
C55 C54 C56 110.3(4) . . ?
C55 C54 C49 112.2(4) . . ?
C56 C54 C49 110.5(4) . . ?
C55 C54 H54 107.9 . . ?
C56 C54 H54 107.9 . . ?
C49 C54 H54 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 110.3(7) . . ?
C59 C57 C53 111.1(5) . . ?
C58 C57 C53 113.5(5) . . ?
C59 C57 H57 107.2 . . ?
C58 C57 H57 107.2 . . ?
C53 C57 H57 107.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O61 C62 C66 109.0(4) . . ?
O61 C62 C65 108.6(4) . . ?
C66 C62 C65 109.8(4) . . ?
O61 C62 C63 101.8(3) . . ?
C66 C62 C63 115.2(4) . . ?
C65 C62 C63 112.1(4) . . ?
O64 C63 C67 109.2(4) . . ?
O64 C63 C68 108.2(4) . . ?
C67 C63 C68 109.8(4) . . ?
O64 C63 C62 102.3(4) . . ?
C67 C63 C62 114.9(4) . . ?
C68 C63 C62 111.9(4) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O71 C70 O69 124.3(5) . . ?
O71 C70 H70 117.8 . . ?
O69 C70 H70 117.8 . . ?
O74 C73 O72 123.6(5) . . ?
O74 C73 H73 118.2 . . ?
O72 C73 H73 118.2 . . ?
O83 C82 O81 123.1(11) . . ?
O83 C82 H82 118.4 . . ?
O81 C82 H82 118.4 . . ?
O64 B61 O61 108.4(4) . . ?
O64 B61 O72 116.5(4) . . ?
O61 B61 O72 108.0(4) . . ?
O64 B61 O69 107.8(4) . . ?
O61 B61 O69 112.8(4) . . ?
O72 B61 O69 103.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N5 C1 N2 1.0(5) . . . . ?
C18 N5 C1 N2 -173.8(4) . . . . ?
C4 N5 C1 Au1 -171.6(3) . . . . ?
C18 N5 C1 Au1 13.7(6) . . . . ?
C3 N2 C1 N5 -1.0(5) . . . . ?
C6 N2 C1 N5 -176.8(4) . . . . ?
C3 N2 C1 Au1 171.5(3) . . . . ?
C6 N2 C1 Au1 -4.3(6) . . . . ?
C1 N2 C3 C4 0.7(5) . . . . ?
C6 N2 C3 C4 176.4(4) . . . . ?
N2 C3 C4 N5 -0.1(5) . . . . ?
C1 N5 C4 C3 -0.5(5) . . . . ?
C18 N5 C4 C3 174.1(4) . . . . ?
C1 N2 C6 C7 88.0(5) . . . . ?
C3 N2 C6 C7 -87.1(5) . . . . ?
C1 N2 C6 C11 -95.3(5) . . . . ?
C3 N2 C6 C11 89.6(5) . . . . ?
C11 C6 C7 C8 3.6(7) . . . . ?
N2 C6 C7 C8 180.0(4) . . . . ?
C11 C6 C7 C12 -176.3(4) . . . . ?
N2 C6 C7 C12 0.1(6) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C12 C7 C8 C9 178.6(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C6 1.5(7) . . . . ?
C9 C10 C11 C15 -176.6(5) . . . . ?
C7 C6 C11 C10 -3.7(7) . . . . ?
N2 C6 C11 C10 179.9(4) . . . . ?
C7 C6 C11 C15 174.3(4) . . . . ?
N2 C6 C11 C15 -2.1(6) . . . . ?
C6 C7 C12 C14 -110.8(5) . . . . ?
C8 C7 C12 C14 69.3(6) . . . . ?
C6 C7 C12 C13 125.1(5) . . . . ?
C8 C7 C12 C13 -54.8(6) . . . . ?
C10 C11 C15 C16 29.9(7) . . . . ?
C6 C11 C15 C16 -148.0(5) . . . . ?
C10 C11 C15 C17 -94.9(6) . . . . ?
C6 C11 C15 C17 87.2(6) . . . . ?
C1 N5 C18 C23 92.7(5) . . . . ?
C4 N5 C18 C23 -81.3(6) . . . . ?
C1 N5 C18 C19 -87.8(5) . . . . ?
C4 N5 C18 C19 98.2(5) . . . . ?
C23 C18 C19 C20 -1.5(7) . . . . ?
N5 C18 C19 C20 179.0(4) . . . . ?
C23 C18 C19 C24 178.1(4) . . . . ?
N5 C18 C19 C24 -1.4(6) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C24 C19 C20 C21 -177.6(5) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C20 C21 C22 C23 -0.5(9) . . . . ?
C19 C18 C23 C22 0.0(7) . . . . ?
N5 C18 C23 C22 179.5(4) . . . . ?
C19 C18 C23 C27 -179.7(5) . . . . ?
N5 C18 C23 C27 -0.2(7) . . . . ?
C21 C22 C23 C18 1.1(8) . . . . ?
C21 C22 C23 C27 -179.3(5) . . . . ?
C20 C19 C24 C26 -63.5(6) . . . . ?
C18 C19 C24 C26 116.9(5) . . . . ?
C20 C19 C24 C25 60.4(6) . . . . ?
C18 C19 C24 C25 -119.2(5) . . . . ?
C18 C23 C27 C28 115.5(6) . . . . ?
C22 C23 C27 C28 -64.2(7) . . . . ?
C18 C23 C27 C29 -119.8(6) . . . . ?
C22 C23 C27 C29 60.5(7) . . . . ?
C34 N35 C31 N32 -0.5(5) . . . . ?
C48 N35 C31 N32 -174.6(4) . . . . ?
C34 N35 C31 Au2 179.0(3) . . . . ?
C48 N35 C31 Au2 4.9(6) . . . . ?
C33 N32 C31 N35 0.6(5) . . . . ?
C36 N32 C31 N35 170.8(4) . . . . ?
C33 N32 C31 Au2 -179.0(3) . . . . ?
C36 N32 C31 Au2 -8.7(6) . . . . ?
C31 N32 C33 C34 -0.4(5) . . . . ?
C36 N32 C33 C34 -171.3(4) . . . . ?
N32 C33 C34 N35 0.0(5) . . . . ?
C31 N35 C34 C33 0.3(5) . . . . ?
C48 N35 C34 C33 174.6(4) . . . . ?
C31 N32 C36 C37 -97.7(5) . . . . ?
C33 N32 C36 C37 71.6(5) . . . . ?
C31 N32 C36 C41 86.3(5) . . . . ?
C33 N32 C36 C41 -104.4(5) . . . . ?
C41 C36 C37 C38 1.7(6) . . . . ?
N32 C36 C37 C38 -174.1(4) . . . . ?
C41 C36 C37 C42 -177.4(4) . . . . ?
N32 C36 C37 C42 6.7(6) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C42 C37 C38 C39 179.1(4) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C38 C39 C40 C41 1.2(7) . . . . ?
C39 C40 C41 C36 0.3(6) . . . . ?
C39 C40 C41 C45 -179.3(4) . . . . ?
C37 C36 C41 C40 -1.8(6) . . . . ?
N32 C36 C41 C40 173.9(4) . . . . ?
C37 C36 C41 C45 177.8(4) . . . . ?
N32 C36 C41 C45 -6.5(6) . . . . ?
C38 C37 C42 C44 -67.4(6) . . . . ?
C36 C37 C42 C44 111.8(6) . . . . ?
C38 C37 C42 C43 57.4(6) . . . . ?
C36 C37 C42 C43 -123.5(5) . . . . ?
C40 C41 C45 C46 -110.6(5) . . . . ?
C36 C41 C45 C46 69.7(6) . . . . ?
C40 C41 C45 C47 12.6(6) . . . . ?
C36 C41 C45 C47 -167.0(4) . . . . ?
C31 N35 C48 C53 -107.1(5) . . . . ?
C34 N35 C48 C53 79.6(5) . . . . ?
C31 N35 C48 C49 77.3(5) . . . . ?
C34 N35 C48 C49 -96.1(5) . . . . ?
C53 C48 C49 C50 -1.7(7) . . . . ?
N35 C48 C49 C50 173.7(4) . . . . ?
C53 C48 C49 C54 179.9(4) . . . . ?
N35 C48 C49 C54 -4.7(6) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C54 C49 C50 C51 178.5(5) . . . . ?
C49 C50 C51 C52 1.1(8) . . . . ?
C50 C51 C52 C53 -0.7(8) . . . . ?
C51 C52 C53 C48 -0.9(7) . . . . ?
C51 C52 C53 C57 179.2(5) . . . . ?
C49 C48 C53 C52 2.1(7) . . . . ?
N35 C48 C53 C52 -173.3(4) . . . . ?
C49 C48 C53 C57 -178.0(4) . . . . ?
N35 C48 C53 C57 6.5(6) . . . . ?
C50 C49 C54 C55 -64.0(6) . . . . ?
C48 C49 C54 C55 114.4(5) . . . . ?
C50 C49 C54 C56 59.7(6) . . . . ?
C48 C49 C54 C56 -122.0(5) . . . . ?
C52 C53 C57 C59 -76.2(8) . . . . ?
C48 C53 C57 C59 103.9(7) . . . . ?
C52 C53 C57 C58 48.8(8) . . . . ?
C48 C53 C57 C58 -131.1(6) . . . . ?
B61 O61 C62 C66 -154.0(4) . . . . ?
B61 O61 C62 C65 86.4(4) . . . . ?
B61 O61 C62 C63 -31.9(4) . . . . ?
B61 O64 C63 C67 -148.1(4) . . . . ?
B61 O64 C63 C68 92.4(4) . . . . ?
B61 O64 C63 C62 -25.9(5) . . . . ?
O61 C62 C63 O64 35.3(4) . . . . ?
C66 C62 C63 O64 153.0(4) . . . . ?
C65 C62 C63 O64 -80.5(4) . . . . ?
O61 C62 C63 C67 153.5(4) . . . . ?
C66 C62 C63 C67 -88.7(5) . . . . ?
C65 C62 C63 C67 37.7(6) . . . . ?
O61 C62 C63 C68 -80.3(4) . . . . ?
C66 C62 C63 C68 37.4(6) . . . . ?
C65 C62 C63 C68 163.8(4) . . . . ?
B61 O69 C70 O71 176.8(5) . . . . ?
B61 O72 C73 O74 -179.9(5) . . . . ?
C63 O64 B61 O61 6.9(5) . . . . ?
C63 O64 B61 O72 -115.1(4) . . . . ?
C63 O64 B61 O69 129.2(4) . . . . ?
C62 O61 B61 O64 17.1(5) . . . . ?
C62 O61 B61 O72 144.2(4) . . . . ?
C62 O61 B61 O69 -102.1(4) . . . . ?
C73 O72 B61 O64 -4.1(7) . . . . ?
C73 O72 B61 O61 -126.4(5) . . . . ?
C73 O72 B61 O69 113.9(5) . . . . ?
C70 O69 B61 O64 -157.9(4) . . . . ?
C70 O69 B61 O61 -38.3(6) . . . . ?
C70 O69 B61 O72 78.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O81 H81 O71 0.84 1.70 2.535(8) 172.4 . yes

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



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Au2(IPr)2-H][(HOCO)2(Bpin)]'
