# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_kjc1224
_database_code_depnum_ccdc_archive 'CCDC 1877805'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Au Cl N2'
_chemical_formula_sum            'C18 H20 Au Cl N2'
_chemical_formula_weight         496.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.4368(3)
_cell_length_b                   13.2521(4)
_cell_length_c                   17.6939(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1743.79(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2281
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.587
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2227
_exptl_absorpt_correction_T_max  0.5120
_exptl_absorpt_process_details   sadabs
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3997
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3997
_reflns_number_gt                3743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+10.8127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3997
_refine_ls_number_parameters     255
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2661(14) 0.1799(8) 0.2345(5) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.282(2) -0.0064(8) 0.2135(6) 0.048(3) Uani 1 1 d . . . . .
H2A H 0.245321 -0.048533 0.169858 0.057 Uiso 1 1 calc R U . . .
H2B H 0.399857 -0.030690 0.231659 0.057 Uiso 1 1 calc R U . . .
C3 C 0.145(2) -0.0157(9) 0.2752(7) 0.054(4) Uani 1 1 d . . . . .
H3A H 0.146561 -0.085345 0.295478 0.065 Uiso 1 1 calc R U . . .
H3B H 0.023874 -0.002110 0.254678 0.065 Uiso 1 1 calc R U . . .
C4 C 0.187(2) 0.0587(8) 0.3384(7) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.085116 0.060799 0.374489 0.059 Uiso 1 1 calc R U . . .
H4B H 0.295589 0.036756 0.366029 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3506(16) 0.1169(7) 0.1118(6) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.5305(17) 0.1274(8) 0.0935(7) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.573(2) 0.1396(9) 0.0174(7) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.694590 0.148845 0.003090 0.055 Uiso 1 1 calc R U . . .
C8 C 0.442(2) 0.1386(10) -0.0379(7) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.475366 0.146505 -0.089390 0.058 Uiso 1 1 calc R U . . .
C9 C 0.266(2) 0.1266(9) -0.0201(7) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.177075 0.125857 -0.058540 0.056 Uiso 1 1 calc R U . . .
C10 C 0.217(2) 0.1152(8) 0.0571(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.095061 0.106565 0.071011 0.051 Uiso 1 1 calc R U . . .
C11 C 0.675(2) 0.1288(13) 0.1523(8) 0.064(4) Uani 1 1 d . . . . .
H11A H 0.690715 0.060769 0.173012 0.097 Uiso 1 1 calc R U . . .
H11B H 0.641097 0.175212 0.192978 0.097 Uiso 1 1 calc R U . . .
H11C H 0.788224 0.151348 0.129441 0.097 Uiso 1 1 calc R U . . .
C12 C 0.179(3) 0.2408(19) 0.3595(16) 0.040(4) Uani 0.462(18) 1 d DG U P A 1
C13 C 0.326(2) 0.2871(17) 0.3934(14) 0.046(4) Uani 0.462(18) 1 d DG U P A 1
C14 C 0.300(3) 0.3634(14) 0.4461(11) 0.046(3) Uani 0.462(18) 1 d DG U P A 1
H14 H 0.400017 0.395043 0.469272 0.056 Uiso 0.462(18) 1 calc R U P A 1
C15 C 0.126(3) 0.3935(14) 0.4649(11) 0.047(4) Uani 0.462(18) 1 d DG U P A 1
H15 H 0.108141 0.445651 0.500949 0.057 Uiso 0.462(18) 1 calc R U P A 1
C16 C -0.021(3) 0.3472(16) 0.4310(13) 0.047(4) Uani 0.462(18) 1 d DG U P A 1
H16 H -0.139422 0.367749 0.443863 0.056 Uiso 0.462(18) 1 calc R U P A 1
C17 C 0.005(2) 0.2709(19) 0.3783(15) 0.043(4) Uani 0.462(18) 1 d DG U P A 1
H17 H -0.095109 0.239240 0.355099 0.051 Uiso 0.462(18) 1 calc R U P A 1
C18 C 0.514(3) 0.254(2) 0.3727(18) 0.057(7) Uani 0.462(18) 1 d D U P A 1
H18A H 0.598337 0.276065 0.411931 0.086 Uiso 0.462(18) 1 calc R U P A 1
H18B H 0.548208 0.283828 0.324166 0.086 Uiso 0.462(18) 1 calc R U P A 1
H18C H 0.517725 0.180122 0.368699 0.086 Uiso 0.462(18) 1 calc R U P A 1
C12A C 0.222(3) 0.2431(18) 0.3583(15) 0.039(3) Uani 0.538(18) 1 d D U P A 2
C13A C 0.056(3) 0.279(2) 0.3809(15) 0.044(3) Uani 0.538(18) 1 d D U P A 2
C14A C 0.053(3) 0.3567(17) 0.4347(14) 0.047(3) Uani 0.538(18) 1 d D U P A 2
H14A H -0.059128 0.383801 0.450974 0.056 Uiso 0.538(18) 1 calc R U P A 2
C15A C 0.212(3) 0.3938(16) 0.4643(12) 0.045(4) Uani 0.538(18) 1 d D U P A 2
H15A H 0.207754 0.447326 0.499933 0.054 Uiso 0.538(18) 1 calc R U P A 2
C16A C 0.378(3) 0.3543(18) 0.4430(14) 0.050(4) Uani 0.538(18) 1 d D U P A 2
H16A H 0.485979 0.378708 0.464987 0.060 Uiso 0.538(18) 1 calc R U P A 2
C17A C 0.382(3) 0.2779(19) 0.3884(15) 0.047(3) Uani 0.538(18) 1 d D U P A 2
H17A H 0.493432 0.250334 0.372205 0.057 Uiso 0.538(18) 1 calc R U P A 2
C18A C -0.115(3) 0.2423(18) 0.3433(16) 0.061(6) Uani 0.538(18) 1 d D U P A 2
H18D H -0.107728 0.254576 0.288802 0.092 Uiso 0.538(18) 1 calc R U P A 2
H18E H -0.218466 0.278511 0.364252 0.092 Uiso 0.538(18) 1 calc R U P A 2
H18F H -0.128820 0.169831 0.352624 0.092 Uiso 0.538(18) 1 calc R U P A 2
N1 N 0.2967(15) 0.1022(6) 0.1892(5) 0.0367(19) Uani 1 1 d . . . . .
N2 N 0.2160(14) 0.1601(5) 0.3057(4) 0.041(2) Uani 1 1 d D . . . .
Cl1 Cl 0.3295(5) 0.4796(2) 0.15058(16) 0.0447(8) Uani 1 1 d . . . . .
Au1 Au 0.29575(6) 0.31949(3) 0.19622(2) 0.03264(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.324(13) . ?
C1 N2 1.341(12) . ?
C1 Au1 1.983(10) . ?
C2 C3 1.496(18) . ?
C2 N1 1.505(13) . ?
C3 C4 1.522(17) . ?
C4 N2 1.479(13) . ?
C5 C6 1.384(17) . ?
C5 C10 1.384(17) . ?
C5 N1 1.441(13) . ?
C6 C7 1.392(17) . ?
C6 C11 1.497(19) . ?
C7 C8 1.381(19) . ?
C8 C9 1.35(2) . ?
C9 C10 1.422(16) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C12 N2 1.458(11) . ?
C13 C14 1.3900 . ?
C13 C18 1.512(12) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C12A C17A 1.385(12) . ?
C12A C13A 1.386(12) . ?
C12A N2 1.441(11) . ?
C13A C14A 1.397(12) . ?
C13A C18A 1.514(16) . ?
C14A C15A 1.386(12) . ?
C15A C16A 1.393(12) . ?
C16A C17A 1.399(12) . ?
Cl1 Au1 2.284(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 117.7(9) . . ?
N1 C1 Au1 120.0(7) . . ?
N2 C1 Au1 122.3(7) . . ?
C3 C2 N1 109.7(10) . . ?
C2 C3 C4 110.2(11) . . ?
N2 C4 C3 109.4(9) . . ?
C6 C5 C10 122.0(10) . . ?
C6 C5 N1 120.3(10) . . ?
C10 C5 N1 117.6(11) . . ?
C5 C6 C7 117.1(11) . . ?
C5 C6 C11 122.2(11) . . ?
C7 C6 C11 120.7(13) . . ?
C8 C7 C6 121.8(13) . . ?
C9 C8 C7 121.1(12) . . ?
C8 C9 C10 118.9(13) . . ?
C5 C10 C9 119.1(13) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 N2 117.1(13) . . ?
C17 C12 N2 122.9(13) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C18 119.7(14) . . ?
C14 C13 C18 120.3(14) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C17A C12A C13A 122.7(11) . . ?
C17A C12A N2 121.9(15) . . ?
C13A C12A N2 115.2(14) . . ?
C12A C13A C14A 117.8(12) . . ?
C12A C13A C18A 120.4(15) . . ?
C14A C13A C18A 121.6(15) . . ?
C15A C14A C13A 120.2(14) . . ?
C14A C15A C16A 121.5(13) . . ?
C15A C16A C17A 118.5(14) . . ?
C12A C17A C16A 119.2(13) . . ?
C1 N1 C5 121.2(8) . . ?
C1 N1 C2 123.9(9) . . ?
C5 N1 C2 114.9(8) . . ?
C1 N2 C12A 116.7(15) . . ?
C1 N2 C12 121.5(16) . . ?
C1 N2 C4 125.8(8) . . ?
C12A N2 C4 116.5(15) . . ?
C12 N2 C4 112.6(16) . . ?
C1 Au1 Cl1 179.3(3) . . ?

_refine_diff_density_max         2.723
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_kjc1221
_database_code_depnum_ccdc_archive 'CCDC 1877806'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 Au Cl N2'
_chemical_formula_sum            'C20 H24 Au Cl N2'
_chemical_formula_weight         524.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.1533(2)
_cell_length_b                   17.9539(3)
_cell_length_c                   13.2803(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.8120(10)
_cell_angle_gamma                90
_cell_volume                     1925.98(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3571
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    7.780
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   Denzo/Scalepack
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD Slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7523
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4413
_reflns_number_gt                3944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+5.7125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4413
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6047(5) 0.1179(2) 0.7598(3) 0.0173(8) Uani 1 1 d . . . . .
C2 C 0.5562(6) -0.0004(2) 0.6619(3) 0.0260(10) Uani 1 1 d . . . . .
H2A H 0.656146 -0.031901 0.663589 0.031 Uiso 1 1 calc R U . . .
H2B H 0.487400 -0.007533 0.595186 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4603(7) -0.0235(3) 0.7451(4) 0.0340(12) Uani 1 1 d . . . . .
H3A H 0.446586 -0.078333 0.744364 0.041 Uiso 1 1 calc R U . . .
H3B H 0.348913 -0.000542 0.734325 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5511(7) 0.0008(2) 0.8458(4) 0.0322(11) Uani 1 1 d . . . . .
H4A H 0.485948 -0.012311 0.900961 0.039 Uiso 1 1 calc R U . . .
H4B H 0.659357 -0.024867 0.858875 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6541(5) 0.1128(2) 0.5846(3) 0.0196(8) Uani 1 1 d . . . . .
C6 C 0.5330(5) 0.1466(2) 0.5144(3) 0.0201(9) Uani 1 1 d . . . . .
C7 C 0.5810(6) 0.1745(2) 0.4247(3) 0.0258(10) Uani 1 1 d . . . . .
H7 H 0.502017 0.198858 0.376605 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7422(7) 0.1668(3) 0.4055(4) 0.0324(11) Uani 1 1 d . . . . .
H8 H 0.772634 0.185016 0.343408 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8597(6) 0.1331(3) 0.4752(4) 0.0336(11) Uani 1 1 d . . . . .
H9 H 0.970277 0.128680 0.460738 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8184(6) 0.1053(3) 0.5669(3) 0.0261(9) Uani 1 1 d . . . . .
C11 C 0.3565(6) 0.1508(3) 0.5334(4) 0.0287(10) Uani 1 1 d . . . . .
H11A H 0.289509 0.173938 0.474817 0.043 Uiso 1 1 calc R U . . .
H11B H 0.349373 0.180783 0.594311 0.043 Uiso 1 1 calc R U . . .
H11C H 0.315104 0.100494 0.543440 0.043 Uiso 1 1 calc R U . . .
C12 C 0.9476(6) 0.0702(4) 0.6441(4) 0.0450(14) Uani 1 1 d . . . . .
H12A H 0.944291 0.093358 0.710612 0.067 Uiso 1 1 calc R U . . .
H12B H 1.057341 0.077505 0.623434 0.067 Uiso 1 1 calc R U . . .
H12C H 0.925211 0.016719 0.648591 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5650(5) 0.1229(2) 0.9363(3) 0.0194(8) Uani 1 1 d . . . . .
C14 C 0.7072(6) 0.1318(3) 1.0064(3) 0.0275(10) Uani 1 1 d . . . . .
C15 C 0.6913(7) 0.1691(3) 1.0967(3) 0.0324(11) Uani 1 1 d . . . . .
H15 H 0.786166 0.176420 1.145640 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5392(7) 0.1955(2) 1.1159(3) 0.0319(11) Uani 1 1 d . . . . .
H16 H 0.530302 0.220833 1.177669 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4008(7) 0.1851(3) 1.0455(4) 0.0316(11) Uani 1 1 d . . . . .
H17 H 0.296764 0.203453 1.059175 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4117(6) 0.1481(2) 0.9547(3) 0.0231(9) Uani 1 1 d . . . . .
C19 C 0.8724(7) 0.1035(4) 0.9850(5) 0.0563(18) Uani 1 1 d . . . . .
H19A H 0.866134 0.049601 0.973598 0.085 Uiso 1 1 calc R U . . .
H19B H 0.956538 0.114335 1.043099 0.085 Uiso 1 1 calc R U . . .
H19C H 0.902281 0.128198 0.924200 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2605(6) 0.1365(3) 0.8771(4) 0.0383(12) Uani 1 1 d . . . . .
H20A H 0.284328 0.152995 0.810206 0.057 Uiso 1 1 calc R U . . .
H20B H 0.167912 0.165446 0.896533 0.057 Uiso 1 1 calc R U . . .
H20C H 0.231258 0.083528 0.874036 0.057 Uiso 1 1 calc R U . . .
N1 N 0.6052(4) 0.07805(18) 0.6739(3) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.5760(4) 0.08188(18) 0.8432(3) 0.0188(7) Uani 1 1 d . . . . .
Cl1 Cl 0.64025(14) 0.35633(6) 0.75513(8) 0.0268(2) Uani 1 1 d . . . . .
Au1 Au 0.62973(2) 0.22873(2) 0.75891(2) 0.01687(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.331(5) . ?
C1 N1 1.347(5) . ?
C1 Au1 2.001(4) . ?
C2 N1 1.466(5) . ?
C2 C3 1.497(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.502(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.471(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.398(6) . ?
C5 C6 1.401(6) . ?
C5 N1 1.444(5) . ?
C6 C7 1.396(6) . ?
C6 C11 1.496(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(7) . ?
C9 H9 0.9500 . ?
C10 C12 1.505(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.382(6) . ?
C13 C14 1.393(6) . ?
C13 N2 1.452(5) . ?
C14 C15 1.394(7) . ?
C14 C19 1.503(7) . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.510(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 Au1 2.2932(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 117.9(4) . . ?
N2 C1 Au1 121.2(3) . . ?
N1 C1 Au1 120.8(3) . . ?
N1 C2 C3 110.4(4) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 109.4(4) . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 108.7(4) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
C10 C5 C6 122.3(4) . . ?
C10 C5 N1 118.4(4) . . ?
C6 C5 N1 119.0(4) . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 C11 120.8(4) . . ?
C5 C6 C11 121.2(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 117.5(4) . . ?
C5 C10 C12 121.5(4) . . ?
C9 C10 C12 120.9(4) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 122.3(4) . . ?
C18 C13 N2 118.6(4) . . ?
C14 C13 N2 119.0(4) . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 C19 121.3(4) . . ?
C15 C14 C19 121.0(5) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.4(4) . . ?
C13 C18 C20 120.5(4) . . ?
C17 C18 C20 121.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 C2 124.8(3) . . ?
C5 N1 C2 115.3(3) . . ?
C1 N2 C13 120.1(3) . . ?
C1 N2 C4 122.7(3) . . ?
C13 N2 C4 117.2(3) . . ?
C1 Au1 Cl1 176.29(12) . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.164

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1877809'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Au Cl N2'
_chemical_formula_sum            'C21 H26 Au Cl N2'
_chemical_formula_weight         538.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   16.5805(5)
_cell_length_b                   14.6038(6)
_cell_length_c                   8.1861(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1982.17(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2450
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.562
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3131
_exptl_absorpt_correction_T_max  0.6597
_exptl_absorpt_process_details   sadabs
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4350
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4350
_reflns_number_gt                3870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+7.8675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.512(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     231
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.7407(5) -0.5524(6) -0.8490(11) 0.016(2) Uani 1 1 d . . . . .
C2 C -0.7195(6) -0.7207(6) -0.8203(14) 0.027(2) Uani 1 1 d . . . . .
H2A H -0.671126 -0.759112 -0.801765 0.033 Uiso 1 1 calc R U . . .
H2B H -0.749747 -0.717099 -0.716215 0.033 Uiso 1 1 calc R U . . .
C3 C -0.7711(6) -0.7640(7) -0.9473(14) 0.031(2) Uani 1 1 d . . . . .
H3A H -0.793572 -0.822071 -0.904405 0.037 Uiso 1 1 calc R U . . .
H3B H -0.737905 -0.778669 -1.044353 0.037 Uiso 1 1 calc R U . . .
C4 C -0.8402(6) -0.7007(7) -0.9975(14) 0.028(2) Uani 1 1 d . . . . .
H4A H -0.821293 -0.659857 -1.086084 0.033 Uiso 1 1 calc R U . . .
H4B H -0.884944 -0.738260 -1.041499 0.033 Uiso 1 1 calc R U . . .
C5 C -0.8712(5) -0.6438(6) -0.860(3) 0.031(3) Uani 1 1 d . . . . .
H5A H -0.874748 -0.682425 -0.761226 0.038 Uiso 1 1 calc R U . . .
H5B H -0.926365 -0.622988 -0.887512 0.038 Uiso 1 1 calc R U . . .
C6 C -0.6101(5) -0.6159(6) -0.9161(11) 0.019(3) Uani 1 1 d . . . . .
C7 C -0.5508(5) -0.6229(6) -0.7980(12) 0.0205(19) Uani 1 1 d . . . . .
C8 C -0.4705(6) -0.6139(7) -0.8477(13) 0.023(3) Uani 1 1 d . . . . .
H8 H -0.428576 -0.619887 -0.769410 0.028 Uiso 1 1 calc R U . . .
C9 C -0.4514(6) -0.5964(7) -1.0081(16) 0.028(2) Uani 1 1 d . . . . .
H9 H -0.396526 -0.588666 -1.038393 0.034 Uiso 1 1 calc R U . . .
C10 C -0.5116(6) -0.5899(7) -1.1278(15) 0.028(2) Uani 1 1 d . . . . .
H10 H -0.497909 -0.578964 -1.238739 0.034 Uiso 1 1 calc R U . . .
C11 C -0.5931(6) -0.5998(8) -1.0805(14) 0.024(2) Uani 1 1 d . . . . .
C12 C -0.5697(7) -0.6382(9) -0.6214(13) 0.030(2) Uani 1 1 d . . . . .
H12A H -0.610151 -0.593477 -0.585666 0.045 Uiso 1 1 calc R U . . .
H12B H -0.520538 -0.630737 -0.556435 0.045 Uiso 1 1 calc R U . . .
H12C H -0.590948 -0.700230 -0.606534 0.045 Uiso 1 1 calc R U . . .
C13 C -0.6580(7) -0.5931(9) -1.2112(13) 0.032(2) Uani 1 1 d . . . . .
H13A H -0.681718 -0.653679 -1.229497 0.048 Uiso 1 1 calc R U . . .
H13B H -0.634049 -0.570707 -1.313081 0.048 Uiso 1 1 calc R U . . .
H13C H -0.700108 -0.550501 -1.175181 0.048 Uiso 1 1 calc R U . . .
C14 C -0.8644(5) -0.4837(7) -0.7578(13) 0.020(2) Uani 1 1 d . . . . .
C15 C -0.9091(5) -0.4283(5) -0.869(3) 0.0214(19) Uani 1 1 d . U . . .
C16 C -0.9513(6) -0.3543(7) -0.8003(17) 0.037(3) Uani 1 1 d . . . . .
H16 H -0.980664 -0.314439 -0.870124 0.044 Uiso 1 1 calc R U . . .
C17 C -0.9515(7) -0.3378(7) -0.6343(16) 0.035(3) Uani 1 1 d . . . . .
H17 H -0.980440 -0.287207 -0.590807 0.042 Uiso 1 1 calc R U . . .
C18 C -0.9091(6) -0.3954(7) -0.5322(15) 0.031(2) Uani 1 1 d . . . . .
H18 H -0.910355 -0.384214 -0.417946 0.037 Uiso 1 1 calc R U . . .
C19 C -0.8645(6) -0.4695(7) -0.5898(13) 0.024(2) Uani 1 1 d . . . . .
C20 C -0.9052(7) -0.4442(9) -1.0493(15) 0.035(3) Uani 1 1 d . . . . .
H20A H -0.939258 -0.399302 -1.105370 0.052 Uiso 1 1 calc R U . . .
H20B H -0.924365 -0.506140 -1.074046 0.052 Uiso 1 1 calc R U . . .
H20C H -0.849305 -0.437606 -1.086565 0.052 Uiso 1 1 calc R U . . .
C21 C -0.8175(8) -0.5281(9) -0.4786(14) 0.038(3) Uani 1 1 d . . . . .
H21A H -0.837755 -0.591085 -0.484679 0.057 Uiso 1 1 calc R U . . .
H21B H -0.822978 -0.505420 -0.366497 0.057 Uiso 1 1 calc R U . . .
H21C H -0.760577 -0.526906 -0.510628 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl -0.64384(16) -0.28375(17) -0.9316(4) 0.0354(7) Uani 1 1 d . . . . .
Au1 Au -0.69454(2) -0.42653(2) -0.87837(8) 0.01880(11) Uani 1 1 d . . . . .
N1 N -0.6938(3) -0.6264(5) -0.871(3) 0.0191(16) Uani 1 1 d . . . . .
N2 N -0.8203(5) -0.5620(5) -0.8231(10) 0.0176(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.343(11) . ?
C1 N1 1.344(11) . ?
C1 Au1 2.006(9) . ?
C2 C3 1.489(15) . ?
C2 N1 1.499(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.488(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.495(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.383(13) . ?
C6 C11 1.395(14) . ?
C6 N1 1.444(12) . ?
C7 C8 1.397(13) . ?
C7 C12 1.496(15) . ?
C8 C9 1.375(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(14) . ?
C10 H10 0.9500 . ?
C11 C13 1.521(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.390(15) . ?
C14 C15 1.43(2) . ?
C14 N2 1.459(12) . ?
C15 C16 1.406(16) . ?
C15 C20 1.49(3) . ?
C16 C17 1.380(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(14) . ?
C18 H18 0.9500 . ?
C19 C21 1.473(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cl1 Au1 2.290(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 120.4(8) . . ?
N2 C1 Au1 119.3(6) . . ?
N1 C1 Au1 120.0(6) . . ?
C3 C2 N1 111.2(11) . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.2(8) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 113.2(10) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 N2 114.0(10) . . ?
C4 C5 H5A 108.8 . . ?
N2 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
N2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C11 122.9(8) . . ?
C7 C6 N1 119.7(12) . . ?
C11 C6 N1 117.4(11) . . ?
C6 C7 C8 117.8(9) . . ?
C6 C7 C12 122.5(9) . . ?
C8 C7 C12 119.7(9) . . ?
C9 C8 C7 121.0(10) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.0(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 118.9(10) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C10 118.4(9) . . ?
C6 C11 C13 123.1(9) . . ?
C10 C11 C13 118.5(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 123.2(11) . . ?
C19 C14 N2 118.7(9) . . ?
C15 C14 N2 118.0(11) . . ?
C16 C15 C14 115.9(18) . . ?
C16 C15 C20 122.5(14) . . ?
C14 C15 C20 121.4(10) . . ?
C17 C16 C15 122.0(13) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 119.3(10) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.7(11) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C14 C19 C18 116.8(10) . . ?
C14 C19 C21 121.6(9) . . ?
C18 C19 C21 121.5(10) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 Au1 Cl1 175.9(3) . . ?
C1 N1 C6 120.4(7) . . ?
C1 N1 C2 122.5(10) . . ?
C6 N1 C2 116.2(7) . . ?
C1 N2 C14 118.0(7) . . ?
C1 N2 C5 127.2(8) . . ?
C14 N2 C5 114.7(7) . . ?

_refine_diff_density_max         0.894
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.214

####################################################################### 
# 
# 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_kjc1230
_database_code_depnum_ccdc_archive 'CCDC 1877807'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 Au Br0.31 Cl0.69 N2'
_chemical_formula_weight         414.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.6232(6)
_cell_length_b                   7.6641(7)
_cell_length_c                   9.7659(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.728(4)
_cell_angle_gamma                90
_cell_volume                     654.22(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1238
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_F_000             391
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    12.300
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2517
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2512
_reflns_number_gt                2319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+10.8168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2512
_refine_ls_number_parameters     132
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4305(14) 0.436(4) 0.6131(15) 0.041(6) Uani 1 1 d D U . . .
C2 C 0.197(2) 0.484(3) 0.652(2) 0.053(5) Uani 1 1 d D U . . .
H2A H 0.093340 0.433500 0.602256 0.063 Uiso 1 1 calc R U . . .
H2B H 0.187243 0.609208 0.671981 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2885(16) 0.389(4) 0.8008(17) 0.044(5) Uani 1 1 d D U . . .
H3A H 0.294695 0.262892 0.781768 0.052 Uiso 1 1 calc R U . . .
H3B H 0.237710 0.402484 0.869829 0.052 Uiso 1 1 calc R U . . .
C4 C 0.450(2) 0.469(3) 0.872(2) 0.055(6) Uani 1 1 d D . . . .
H4A H 0.444687 0.594588 0.891417 0.066 Uiso 1 1 calc R U . . .
H4B H 0.512893 0.409922 0.968652 0.066 Uiso 1 1 calc R U . . .
C5 C 0.188(3) 0.463(2) 0.391(3) 0.061(7) Uani 1 1 d D U . . .
H5 H 0.258862 0.487778 0.342182 0.073 Uiso 1 1 calc R U . . .
C6 C 0.077(2) 0.617(3) 0.354(3) 0.059(6) Uani 1 1 d D U . . .
H6A H 0.005458 0.598427 0.400831 0.088 Uiso 1 1 calc R U . . .
H6B H 0.019112 0.626217 0.244508 0.088 Uiso 1 1 calc R U . . .
H6C H 0.134019 0.725308 0.393010 0.088 Uiso 1 1 calc R U . . .
C7 C 0.107(4) 0.289(4) 0.326(4) 0.104(13) Uani 1 1 d D U . . .
H7A H 0.016661 0.277156 0.347007 0.156 Uiso 1 1 calc R U . . .
H7B H 0.177435 0.192013 0.372267 0.156 Uiso 1 1 calc R U . . .
H7C H 0.075863 0.287619 0.216561 0.156 Uiso 1 1 calc R U . . .
C8 C 0.6837(19) 0.391(4) 0.8274(17) 0.045(4) Uani 1 1 d D U . . .
H8 H 0.718964 0.374732 0.745344 0.054 Uiso 1 1 calc R U . . .
C9 C 0.754(4) 0.559(3) 0.917(3) 0.045(6) Uani 1 1 d D U . . .
H9A H 0.865163 0.546438 0.967996 0.067 Uiso 1 1 calc R U . . .
H9B H 0.728373 0.658237 0.847067 0.067 Uiso 1 1 calc R U . . .
H9C H 0.712233 0.579040 0.991350 0.067 Uiso 1 1 calc R U . . .
C10 C 0.721(7) 0.227(5) 0.927(6) 0.12(2) Uani 1 1 d D U . . .
H10A H 0.723593 0.257702 1.025905 0.174 Uiso 1 1 calc R U . . .
H10B H 0.820949 0.181422 0.940829 0.174 Uiso 1 1 calc R U . . .
H10C H 0.642280 0.138488 0.879235 0.174 Uiso 1 1 calc R U . . .
N1 N 0.2808(14) 0.464(2) 0.5531(16) 0.043(4) Uani 1 1 d D U . . .
N2 N 0.5170(15) 0.441(3) 0.7605(13) 0.041(5) Uani 1 1 d D U . . .
Br1 Br 0.6601(4) 0.418(3) 0.3076(4) 0.079(3) Uani 0.311(14) 1 d . U P . .
Cl1 Cl 0.6601(4) 0.418(3) 0.3076(4) 0.079(3) Uani 0.689(14) 1 d . . P . .
Au1 Au 0.53528(5) 0.4053(10) 0.46868(5) 0.02630(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.327(11) . ?
C1 N2 1.327(11) . ?
C1 Au1 2.062(14) . ?
C2 N1 1.504(12) . ?
C2 C3 1.529(12) . ?
C3 C4 1.538(12) . ?
C4 N2 1.496(12) . ?
C5 N1 1.45(3) . ?
C5 C6 1.533(12) . ?
C5 C7 1.544(13) . ?
C8 N2 1.51(2) . ?
C8 C10 1.537(13) . ?
C8 C9 1.544(12) . ?
Cl1 Au1 2.347(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 123.2(14) . . ?
N1 C1 Au1 117.9(10) . . ?
N2 C1 Au1 118.7(10) . . ?
N1 C2 C3 108.2(13) . . ?
C2 C3 C4 108.1(19) . . ?
N2 C4 C3 106.0(13) . . ?
N1 C5 C6 107.7(18) . . ?
N1 C5 C7 115(2) . . ?
C6 C5 C7 113(2) . . ?
N2 C8 C10 114(3) . . ?
N2 C8 C9 100(2) . . ?
C10 C8 C9 113(2) . . ?
C1 N1 C5 122.5(14) . . ?
C1 N1 C2 120.4(14) . . ?
C5 N1 C2 116.9(14) . . ?
C1 N2 C4 121.8(14) . . ?
C1 N2 C8 122.3(12) . . ?
C4 N2 C8 115.2(12) . . ?
C1 Au1 Cl1 171.0(10) . . ?

_refine_diff_density_max         1.855
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.237

####################################################################### 
# 
# 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_kjc1233
_database_code_depnum_ccdc_archive 'CCDC 1877812'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H30 Au Cl N2'
_chemical_formula_sum            'C15 H30 Au Cl N2'
_chemical_formula_weight         470.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3002(3)
_cell_length_b                   9.3860(2)
_cell_length_c                   15.4720(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3380(10)
_cell_angle_gamma                90
_cell_volume                     1751.38(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4348
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      0.998

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    8.544
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.308
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3085
_exptl_absorpt_correction_T_max  0.3085
_exptl_absorpt_process_details   Denzo/Scalepack
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7780
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         30.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4804
_reflns_number_gt                4319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+5.2682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4804
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1949(3) 0.1688(4) 0.9385(2) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.2391(3) 0.2512(4) 1.0936(2) 0.0259(8) Uani 1 1 d . . . . .
H2A H 0.215739 0.217948 1.147860 0.031 Uiso 1 1 calc R U . . .
H2B H 0.195721 0.338028 1.073460 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3603(3) 0.2919(4) 1.1171(2) 0.0287(8) Uani 1 1 d . . . . .
H3A H 0.406053 0.204434 1.126295 0.034 Uiso 1 1 calc R U . . .
H3B H 0.373959 0.346413 1.172955 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3946(3) 0.3810(4) 1.0453(2) 0.0291(8) Uani 1 1 d . . . . .
H4A H 0.474877 0.402116 1.061639 0.035 Uiso 1 1 calc R U . . .
H4B H 0.354039 0.472722 1.040107 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3706(3) 0.3045(4) 0.9564(2) 0.0242(7) Uani 1 1 d . . . . .
H5A H 0.405313 0.360085 0.914662 0.029 Uiso 1 1 calc R U . . .
H5B H 0.408114 0.210734 0.964033 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1636(3) 0.0070(4) 1.0545(2) 0.0222(7) Uani 1 1 d . . . . .
H6A H 0.116439 -0.038670 1.002674 0.027 Uiso 1 1 calc R U . . .
H6B H 0.115028 0.032581 1.096037 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2485(3) -0.1038(4) 1.0996(2) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.1830(4) -0.2418(5) 1.1038(3) 0.0366(9) Uani 1 1 d . . . . .
H8A H 0.152468 -0.274780 1.043845 0.055 Uiso 1 1 calc R U . . .
H8B H 0.122365 -0.223862 1.135025 0.055 Uiso 1 1 calc R U . . .
H8C H 0.232398 -0.314949 1.135224 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3010(3) -0.0601(4) 1.1946(2) 0.0289(8) Uani 1 1 d . . . . .
H9A H 0.348272 -0.137567 1.223173 0.043 Uiso 1 1 calc R U . . .
H9B H 0.242311 -0.040962 1.227640 0.043 Uiso 1 1 calc R U . . .
H9C H 0.345855 0.025889 1.193427 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3396(3) -0.1291(5) 1.0461(3) 0.0315(8) Uani 1 1 d . . . . .
H10A H 0.387368 -0.207681 1.072451 0.047 Uiso 1 1 calc R U . . .
H10B H 0.384161 -0.042434 1.046591 0.047 Uiso 1 1 calc R U . . .
H10C H 0.305488 -0.153380 0.985223 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2176(3) 0.3391(4) 0.8250(2) 0.0200(6) Uani 1 1 d . . . . .
H11A H 0.166771 0.270254 0.789173 0.024 Uiso 1 1 calc R U . . .
H11B H 0.283844 0.348049 0.798006 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1592(3) 0.4854(4) 0.8198(2) 0.0218(7) Uani 1 1 d . . . . .
C13 C 0.0594(4) 0.4810(5) 0.8651(3) 0.0389(10) Uani 1 1 d . . . . .
H13A H 0.084840 0.461849 0.928075 0.058 Uiso 1 1 calc R U . . .
H13B H 0.008580 0.405414 0.838741 0.058 Uiso 1 1 calc R U . . .
H13C H 0.020961 0.572911 0.857429 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2393(4) 0.6019(4) 0.8611(3) 0.0312(8) Uani 1 1 d . . . . .
H14A H 0.202779 0.694843 0.850897 0.047 Uiso 1 1 calc R U . . .
H14B H 0.305162 0.600600 0.834326 0.047 Uiso 1 1 calc R U . . .
H14C H 0.261337 0.584973 0.924645 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1202(3) 0.5170(4) 0.7209(2) 0.0268(8) Uani 1 1 d . . . . .
H15A H 0.082437 0.609367 0.713609 0.040 Uiso 1 1 calc R U . . .
H15B H 0.068972 0.442223 0.693981 0.040 Uiso 1 1 calc R U . . .
H15C H 0.184503 0.519467 0.692216 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2090(2) 0.1396(3) 1.02482(17) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.2526(2) 0.2800(3) 0.91451(18) 0.0194(6) Uani 1 1 d . . . . .
Cl1 Cl -0.01163(7) -0.10099(9) 0.74723(5) 0.02336(17) Uani 1 1 d . . . . .
Au1 Au 0.09643(2) 0.04635(2) 0.84851(2) 0.01701(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(4) . ?
C1 N2 1.354(4) . ?
C1 Au1 2.016(3) . ?
C2 N1 1.487(4) . ?
C2 C3 1.512(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.486(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.474(4) . ?
C6 C7 1.540(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(5) . ?
C7 C10 1.536(5) . ?
C7 C9 1.541(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.475(4) . ?
C11 C12 1.543(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.525(5) . ?
C12 C13 1.529(5) . ?
C12 C15 1.539(5) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Cl1 Au1 2.3055(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 117.3(3) . . ?
N1 C1 Au1 120.9(2) . . ?
N2 C1 Au1 121.8(2) . . ?
N1 C2 C3 116.4(3) . . ?
N1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 C4 111.5(3) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.6(3) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 C4 117.7(3) . . ?
N2 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
N2 C5 H5B 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
N1 C6 C7 116.5(3) . . ?
N1 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
N1 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C10 109.7(3) . . ?
C8 C7 C6 105.9(3) . . ?
C10 C7 C6 111.2(3) . . ?
C8 C7 C9 108.0(3) . . ?
C10 C7 C9 110.0(3) . . ?
C6 C7 C9 111.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 115.5(3) . . ?
N2 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C14 C12 C13 109.7(3) . . ?
C14 C12 C15 109.1(3) . . ?
C13 C12 C15 109.8(3) . . ?
C14 C12 C11 111.1(3) . . ?
C13 C12 C11 111.0(3) . . ?
C15 C12 C11 105.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C6 120.0(3) . . ?
C1 N1 C2 122.3(3) . . ?
C6 N1 C2 115.4(3) . . ?
C1 N2 C11 118.4(3) . . ?
C1 N2 C5 121.3(3) . . ?
C11 N2 C5 115.5(3) . . ?
C1 Au1 Cl1 177.80(9) . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_kjc1223
_database_code_depnum_ccdc_archive 'CCDC 1877810'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H34 Au Cl N2'
_chemical_formula_sum            'C25 H34 Au Cl N2'
_chemical_formula_weight         594.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5596(2)
_cell_length_b                   18.9069(5)
_cell_length_c                   12.5673(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6470(10)
_cell_angle_gamma                90
_cell_volume                     2271.30(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4455
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.609
_shelx_estimated_absorpt_T_min   0.242
_shelx_estimated_absorpt_T_max   0.352
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_T_max  0.3516
_exptl_absorpt_process_details   
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8811
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5216
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+5.1069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5216
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1873(3) 0.11763(15) 0.2604(2) 0.0116(5) Uani 1 1 d . . . . .
C2 C 0.1435(3) 0.00261(16) 0.1585(2) 0.0169(6) Uani 1 1 d . . . . .
H2A H 0.214856 -0.031978 0.182667 0.020 Uiso 1 1 calc R U . . .
H2B H 0.126392 -0.005307 0.081585 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0087(3) -0.01054(17) 0.2182(3) 0.0194(6) Uani 1 1 d . . . . .
H3A H -0.041449 -0.050848 0.185008 0.023 Uiso 1 1 calc R U . . .
H3B H -0.052004 0.031709 0.211758 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0342(3) -0.02663(17) 0.3363(3) 0.0227(7) Uani 1 1 d . . . . .
H4A H -0.048959 -0.012601 0.377474 0.027 Uiso 1 1 calc R U . . .
H4B H 0.048469 -0.078109 0.345842 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1617(3) 0.01295(16) 0.3780(2) 0.0170(6) Uani 1 1 d . . . . .
H5A H 0.169186 0.006017 0.455945 0.020 Uiso 1 1 calc R U . . .
H5B H 0.246643 -0.007404 0.345613 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2629(3) 0.10384(15) 0.0793(2) 0.0117(5) Uani 1 1 d . . . . .
C7 C 0.1762(3) 0.13281(15) 0.0003(2) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.2389(4) 0.15260(17) -0.0953(2) 0.0197(6) Uani 1 1 d . . . . .
H8 H 0.183154 0.172155 -0.150990 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3811(4) 0.14397(17) -0.1094(2) 0.0214(7) Uani 1 1 d . . . . .
H9 H 0.421777 0.157190 -0.175118 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4650(3) 0.11640(17) -0.0294(2) 0.0203(7) Uani 1 1 d . . . . .
H10 H 0.562665 0.111555 -0.040261 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4076(3) 0.09554(16) 0.0675(2) 0.0162(6) Uani 1 1 d . . . . .
C12 C 0.0205(3) 0.14211(18) 0.0193(2) 0.0208(7) Uani 1 1 d . . . . .
H12A H -0.022994 0.094636 0.022392 0.025 Uiso 1 1 calc R U . . .
H12B H 0.008480 0.164437 0.089876 0.025 Uiso 1 1 calc R U . . .
C13 C -0.0592(4) 0.1859(2) -0.0628(3) 0.0314(8) Uani 1 1 d . . . . .
H13A H -0.017282 0.233095 -0.067324 0.047 Uiso 1 1 calc R U . . .
H13B H -0.157188 0.190219 -0.041499 0.047 Uiso 1 1 calc R U . . .
H13C H -0.054600 0.162663 -0.132315 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4949(3) 0.06544(19) 0.1580(3) 0.0232(7) Uani 1 1 d . . . . .
H14A H 0.460402 0.017255 0.173831 0.028 Uiso 1 1 calc R U . . .
H14B H 0.479628 0.094784 0.222040 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6515(3) 0.0612(2) 0.1386(3) 0.0299(8) Uani 1 1 d . . . . .
H15A H 0.668953 0.030129 0.077784 0.045 Uiso 1 1 calc R U . . .
H15B H 0.698561 0.042094 0.202073 0.045 Uiso 1 1 calc R U . . .
H15C H 0.687729 0.108574 0.123593 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1305(3) 0.13667(15) 0.4444(2) 0.0130(6) Uani 1 1 d . . . . .
C17 C 0.2375(3) 0.14649(16) 0.5202(2) 0.0174(6) Uani 1 1 d . . . . .
C18 C 0.2102(4) 0.19135(18) 0.6060(2) 0.0213(7) Uani 1 1 d . . . . .
H18 H 0.281732 0.200220 0.657357 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0814(4) 0.22286(16) 0.6172(3) 0.0217(7) Uani 1 1 d . . . . .
H19 H 0.064284 0.252415 0.676815 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0236(4) 0.21167(17) 0.5420(3) 0.0199(7) Uani 1 1 d . . . . .
H20 H -0.111877 0.233864 0.550614 0.024 Uiso 1 1 calc R U . . .
C21 C -0.0016(3) 0.16841(16) 0.4539(2) 0.0159(6) Uani 1 1 d . . . . .
C22 C 0.3802(3) 0.11261(19) 0.5133(3) 0.0237(7) Uani 1 1 d . . . . .
H22A H 0.452733 0.149520 0.522866 0.028 Uiso 1 1 calc R U . . .
H22B H 0.391373 0.091982 0.441509 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4034(4) 0.05458(19) 0.5968(3) 0.0293(8) Uani 1 1 d . . . . .
H23A H 0.387385 0.074010 0.667962 0.044 Uiso 1 1 calc R U . . .
H23B H 0.499622 0.037027 0.592559 0.044 Uiso 1 1 calc R U . . .
H23C H 0.337985 0.015593 0.583396 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1163(3) 0.1584(2) 0.3715(3) 0.0239(7) Uani 1 1 d . . . . .
H24A H -0.095606 0.115256 0.329936 0.029 Uiso 1 1 calc R U . . .
H24B H -0.114457 0.199010 0.321827 0.029 Uiso 1 1 calc R U . . .
C25 C -0.2627(4) 0.1519(2) 0.4158(3) 0.0313(8) Uani 1 1 d . . . . .
H25A H -0.265896 0.112176 0.465849 0.047 Uiso 1 1 calc R U . . .
H25B H -0.329412 0.143599 0.357383 0.047 Uiso 1 1 calc R U . . .
H25C H -0.287313 0.195691 0.452868 0.047 Uiso 1 1 calc R U . . .
N1 N 0.1994(2) 0.07554(13) 0.17437(18) 0.0119(5) Uani 1 1 d . . . . .
N2 N 0.1568(3) 0.08993(13) 0.35489(19) 0.0125(5) Uani 1 1 d . . . . .
Cl1 Cl 0.18800(9) 0.34293(4) 0.21906(7) 0.02303(16) Uani 1 1 d . . . . .
Au1 Au 0.19898(2) 0.22294(2) 0.24344(2) 0.01236(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.333(4) . ?
C1 N1 1.348(4) . ?
C1 Au1 2.006(3) . ?
C2 N1 1.491(4) . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.485(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.397(4) . ?
C6 C11 1.402(4) . ?
C6 N1 1.449(3) . ?
C7 C8 1.399(4) . ?
C7 C12 1.521(4) . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C14 1.514(4) . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(4) . ?
C16 C21 1.404(4) . ?
C16 N2 1.455(4) . ?
C17 C18 1.399(4) . ?
C17 C22 1.511(4) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.511(4) . ?
C22 C23 1.533(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 Au1 2.2915(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 120.3(3) . . ?
N2 C1 Au1 119.8(2) . . ?
N1 C1 Au1 119.7(2) . . ?
N1 C2 C3 112.9(2) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 112.6(3) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 110.8(2) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C4 113.1(3) . . ?
N2 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C11 123.1(3) . . ?
C7 C6 N1 118.7(2) . . ?
C11 C6 N1 118.0(3) . . ?
C6 C7 C8 117.3(3) . . ?
C6 C7 C12 120.5(3) . . ?
C8 C7 C12 122.2(3) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 117.3(3) . . ?
C10 C11 C14 122.8(3) . . ?
C6 C11 C14 120.0(3) . . ?
C13 C12 C7 116.1(3) . . ?
C13 C12 H12A 108.3 . . ?
C7 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C7 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 115.8(3) . . ?
C11 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C11 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.4(3) . . ?
C17 C16 N2 118.3(3) . . ?
C21 C16 N2 119.3(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 118.5(3) . . ?
C16 C17 C22 123.9(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.5(3) . . ?
C20 C21 C24 120.2(3) . . ?
C16 C21 C24 122.3(3) . . ?
C17 C22 C23 112.8(3) . . ?
C17 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 115.1(3) . . ?
C21 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C21 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
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 . . ?
C1 N1 C6 118.9(2) . . ?
C1 N1 C2 128.3(2) . . ?
C6 N1 C2 112.6(2) . . ?
C1 N2 C16 119.5(2) . . ?
C1 N2 C5 123.5(2) . . ?
C16 N2 C5 116.7(2) . . ?
C1 Au1 Cl1 173.98(8) . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_kjc1235
_database_code_depnum_ccdc_archive 'CCDC 1877811'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H22 Au Cl N2'
_chemical_formula_sum            'C11 H22 Au Cl N2'
_chemical_formula_weight         414.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3774(2)
_cell_length_b                   8.3117(2)
_cell_length_c                   17.1446(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.032(2)
_cell_angle_gamma                90
_cell_volume                     1336.07(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2622
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    11.184
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2132
_exptl_absorpt_correction_T_max  0.6632
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4942
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3042
_reflns_number_gt                2907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+4.5962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6375(4) -0.0378(5) 0.8907(2) 0.0116(8) Uani 1 1 d . . . . .
C2 C 0.7289(5) 0.1799(6) 0.8011(3) 0.0205(9) Uani 1 1 d . . . . .
H2A H 0.790985 0.257089 0.829647 0.025 Uiso 1 1 calc R U . . .
H2B H 0.673838 0.241237 0.761252 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8219(6) 0.0597(7) 0.7602(3) 0.0250(10) Uani 1 1 d . . . . .
H3A H 0.859747 0.109655 0.712386 0.030 Uiso 1 1 calc R U . . .
H3B H 0.763133 -0.033928 0.744169 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9461(5) 0.0017(6) 0.8111(3) 0.0256(11) Uani 1 1 d . . . . .
H4A H 0.981545 -0.102335 0.791103 0.031 Uiso 1 1 calc R U . . .
H4B H 1.024999 0.080616 0.809301 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8986(5) -0.0187(6) 0.8946(3) 0.0194(9) Uani 1 1 d . . . . .
H5A H 0.974252 -0.075761 0.924616 0.023 Uiso 1 1 calc R U . . .
H5B H 0.886593 0.088948 0.918316 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4925(5) 0.2001(5) 0.8647(3) 0.0155(8) Uani 1 1 d . . . . .
H6 H 0.444309 0.157369 0.911986 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3917(6) 0.1722(6) 0.7962(3) 0.0240(10) Uani 1 1 d . . . . .
H7A H 0.432140 0.219201 0.749074 0.036 Uiso 1 1 calc R U . . .
H7B H 0.299614 0.222983 0.806566 0.036 Uiso 1 1 calc R U . . .
H7C H 0.377941 0.056355 0.788562 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5200(6) 0.3797(6) 0.8795(3) 0.0234(10) Uani 1 1 d . . . . .
H8A H 0.582098 0.392372 0.925658 0.035 Uiso 1 1 calc R U . . .
H8B H 0.429185 0.434585 0.888078 0.035 Uiso 1 1 calc R U . . .
H8C H 0.566427 0.426762 0.834062 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7738(5) -0.2728(5) 0.9359(3) 0.0165(8) Uani 1 1 d . . . . .
H9 H 0.674891 -0.317200 0.938571 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8346(5) -0.2668(6) 1.0190(3) 0.0222(9) Uani 1 1 d . . . . .
H10A H 0.937624 -0.247319 1.017525 0.033 Uiso 1 1 calc R U . . .
H10B H 0.816677 -0.369541 1.045096 0.033 Uiso 1 1 calc R U . . .
H10C H 0.788702 -0.179702 1.047771 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8606(5) -0.3865(6) 0.8853(3) 0.0227(10) Uani 1 1 d . . . . .
H11A H 0.821483 -0.385913 0.831936 0.034 Uiso 1 1 calc R U . . .
H11B H 0.855821 -0.495702 0.906620 0.034 Uiso 1 1 calc R U . . .
H11C H 0.960157 -0.350678 0.884973 0.034 Uiso 1 1 calc R U . . .
N1 N 0.6279(4) 0.1078(5) 0.8567(2) 0.0142(7) Uani 1 1 d . . . . .
N2 N 0.7633(4) -0.1092(4) 0.9009(2) 0.0138(7) Uani 1 1 d . . . . .
Cl1 Cl 0.23974(11) -0.26772(14) 0.94766(7) 0.0211(2) Uani 1 1 d . . . . .
Au1 Au 0.45390(2) -0.14802(2) 0.92098(2) 0.01094(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.330(6) . ?
C1 N1 1.346(6) . ?
C1 Au1 2.026(4) . ?
C2 N1 1.483(6) . ?
C2 C3 1.507(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.481(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.492(6) . ?
C6 C7 1.513(6) . ?
C6 C8 1.535(6) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.489(5) . ?
C9 C10 1.526(6) . ?
C9 C11 1.528(6) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Cl1 Au1 2.2946(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 120.7(4) . . ?
N2 C1 Au1 121.4(3) . . ?
N1 C1 Au1 117.8(3) . . ?
N1 C2 C3 114.4(4) . . ?
N1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 112.7(4) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 110.0(4) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C4 113.1(4) . . ?
N2 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C7 111.8(4) . . ?
N1 C6 C8 112.0(4) . . ?
C7 C6 C8 112.2(4) . . ?
N1 C6 H6 106.8 . . ?
C7 C6 H6 106.8 . . ?
C8 C6 H6 106.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.6(4) . . ?
N2 C9 C11 111.6(4) . . ?
C10 C9 C11 110.9(4) . . ?
N2 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N1 C2 127.1(4) . . ?
C1 N1 C6 118.2(4) . . ?
C2 N1 C6 114.0(4) . . ?
C1 N2 C5 121.5(4) . . ?
C1 N2 C9 120.8(4) . . ?
C5 N2 C9 116.3(3) . . ?
C1 Au1 Cl1 176.31(12) . . ?

_refine_diff_density_max         1.295
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_kjc1225
_database_code_depnum_ccdc_archive 'CCDC 1877808'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Au Cl N2'
_chemical_formula_weight         510.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           P21/a
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'

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

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

_cell_length_a                   14.6513(13)
_cell_length_b                   7.8132(8)
_cell_length_c                   16.1820(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.495(6)
_cell_angle_gamma                90
_cell_volume                     1836.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    8.156
_shelx_estimated_absorpt_T_min   0.561
_shelx_estimated_absorpt_T_max   0.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_T_max  0.5615
_exptl_absorpt_process_details   
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6911
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4138
_reflns_number_gt                2767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SHELS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+20.6660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4138
_refine_ls_number_parameters     263
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8992(7) 0.2370(14) 0.7503(6) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.8135(8) 0.0183(17) 0.6572(7) 0.050(3) Uani 1 1 d . . . . .
H2A H 0.804480 0.002211 0.595981 0.060 Uiso 1 1 calc R U . . .
H2B H 0.755715 0.065500 0.673526 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8332(10) -0.153(2) 0.6991(7) 0.063(4) Uani 1 1 d . . . . .
H3A H 0.881879 -0.213170 0.673530 0.076 Uiso 1 1 calc R U . . .
H3B H 0.776987 -0.224511 0.691776 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8647(10) -0.1241(17) 0.7923(7) 0.060(4) Uani 1 1 d . . . . .
H4A H 0.855847 -0.231316 0.822861 0.073 Uiso 1 1 calc R U . . .
H4B H 0.931307 -0.097252 0.800305 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8135(10) 0.0186(16) 0.8290(8) 0.062(4) Uani 1 1 d . . . . .
H5A H 0.747812 0.014386 0.804931 0.074 Uiso 1 1 calc R U . . .
H5B H 0.816920 0.001531 0.889906 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9587(8) 0.1605(17) 0.6241(7) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.9389(9) 0.2514(17) 0.5515(8) 0.054(4) Uani 1 1 d . . . . .
C8 C 1.0110(10) 0.2651(19) 0.5001(8) 0.061(4) Uani 1 1 d . . . . .
H8 H 1.000063 0.322900 0.448155 0.074 Uiso 1 1 calc R U . . .
C9 C 1.0938(10) 0.197(2) 0.5250(8) 0.060(4) Uani 1 1 d . . . . .
H9 H 1.141780 0.212793 0.491490 0.072 Uiso 1 1 calc R U . . .
C10 C 1.1119(10) 0.1028(19) 0.5984(9) 0.068(4) Uani 1 1 d . . . . .
H10 H 1.170440 0.050697 0.612671 0.082 Uiso 1 1 calc R U . . .
C11 C 1.0467(8) 0.0858(18) 0.6491(8) 0.052(3) Uani 1 1 d . . . . .
H11 H 1.059018 0.025479 0.700367 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8495(10) 0.330(2) 0.5259(9) 0.086(5) Uani 1 1 d . . . . .
H12A H 0.802375 0.240516 0.516343 0.129 Uiso 1 1 calc R U . . .
H12B H 0.851518 0.394899 0.474419 0.129 Uiso 1 1 calc R U . . .
H12C H 0.834365 0.407207 0.569902 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8306(9) 0.3257(16) 0.8686(7) 0.045(3) Uani 0.625(10) 1 d DG U P A 1
C14 C 0.8851(8) 0.3317(16) 0.9456(7) 0.047(3) Uani 0.625(10) 1 d DG U P A 1
C15 C 0.8699(8) 0.4574(17) 1.0030(6) 0.046(3) Uani 0.625(10) 1 d DG U P A 1
H15 H 0.907093 0.461493 1.055634 0.056 Uiso 0.625(10) 1 calc R U P A 1
C16 C 0.8002(9) 0.5770(15) 0.9835(7) 0.047(3) Uani 0.625(10) 1 d DG U P A 1
H16 H 0.789780 0.662909 1.022728 0.056 Uiso 0.625(10) 1 calc R U P A 1
C17 C 0.7457(8) 0.5710(15) 0.9065(7) 0.050(3) Uani 0.625(10) 1 d DG U P A 1
H17 H 0.698075 0.652757 0.893113 0.059 Uiso 0.625(10) 1 calc R U P A 1
C18 C 0.7609(8) 0.4453(18) 0.8490(6) 0.047(3) Uani 0.625(10) 1 d DG U P A 1
H18 H 0.723683 0.441188 0.796403 0.056 Uiso 0.625(10) 1 calc R U P A 1
C19 C 0.9631(13) 0.202(3) 0.9675(12) 0.057(5) Uani 0.625(10) 1 d D U P A 1
H19A H 0.989652 0.217149 1.025795 0.085 Uiso 0.625(10) 1 calc R U P A 1
H19B H 1.010831 0.220446 0.931259 0.085 Uiso 0.625(10) 1 calc R U P A 1
H19C H 0.938613 0.085645 0.959355 0.085 Uiso 0.625(10) 1 calc R U P A 1
C13A C 0.8585(18) 0.296(3) 0.8877(12) 0.045(3) Uani 0.375(10) 1 d D U P A 2
C14A C 0.7887(16) 0.417(3) 0.8846(12) 0.047(3) Uani 0.375(10) 1 d D U P A 2
C15A C 0.7832(17) 0.524(3) 0.9522(13) 0.047(3) Uani 0.375(10) 1 d D U P A 2
H15A H 0.734255 0.604501 0.950945 0.056 Uiso 0.375(10) 1 calc R U P A 2
C16A C 0.8497(18) 0.514(4) 1.0213(13) 0.047(3) Uani 0.375(10) 1 d D U P A 2
H16A H 0.846930 0.590148 1.066846 0.056 Uiso 0.375(10) 1 calc R U P A 2
C17A C 0.9203(17) 0.395(3) 1.0248(12) 0.049(3) Uani 0.375(10) 1 d D U P A 2
H17A H 0.965893 0.389325 1.072210 0.058 Uiso 0.375(10) 1 calc R U P A 2
C18A C 0.9236(17) 0.283(4) 0.9582(13) 0.046(3) Uani 0.375(10) 1 d D U P A 2
H18A H 0.970376 0.198657 0.960923 0.056 Uiso 0.375(10) 1 calc R U P A 2
C19A C 0.717(2) 0.432(5) 0.8072(16) 0.058(6) Uani 0.375(10) 1 d D U P A 2
H19D H 0.748422 0.447637 0.757857 0.087 Uiso 0.375(10) 1 calc R U P A 2
H19E H 0.677023 0.530013 0.813382 0.087 Uiso 0.375(10) 1 calc R U P A 2
H19F H 0.680018 0.326989 0.800932 0.087 Uiso 0.375(10) 1 calc R U P A 2
N1 N 0.8892(6) 0.1419(13) 0.6800(5) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.8518(7) 0.1896(16) 0.8124(6) 0.057(3) Uani 1 1 d D . . . .
Cl1 Cl 1.0837(2) 0.6617(5) 0.7539(2) 0.0569(9) Uani 1 1 d . . . . .
Au1 Au 0.98297(3) 0.43886(7) 0.75573(3) 0.04137(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.346(13) . ?
C1 N1 1.351(13) . ?
C1 Au1 1.993(11) . ?
C2 N1 1.481(14) . ?
C2 C3 1.510(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.535(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.508(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.487(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.371(16) . ?
C6 C11 1.425(17) . ?
C6 N1 1.454(14) . ?
C7 C8 1.431(18) . ?
C7 C12 1.458(18) . ?
C8 C9 1.339(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.345(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 N2 1.458(13) . ?
C14 C15 1.3900 . ?
C14 C19 1.534(19) . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13A C14A 1.389(9) . ?
C13A C18A 1.393(9) . ?
C13A N2 1.465(14) . ?
C14A C15A 1.390(9) . ?
C14A C19A 1.53(2) . ?
C15A C16A 1.386(9) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.389(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.391(9) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
Cl1 Au1 2.285(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 117.9(10) . . ?
N2 C1 Au1 124.0(8) . . ?
N1 C1 Au1 118.1(8) . . ?
N1 C2 C3 111.9(11) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 109.1(11) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 113.2(12) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 C4 112.0(10) . . ?
N2 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C11 122.5(12) . . ?
C7 C6 N1 119.8(12) . . ?
C11 C6 N1 117.6(11) . . ?
C6 C7 C8 116.6(13) . . ?
C6 C7 C12 122.9(13) . . ?
C8 C7 C12 120.6(13) . . ?
C9 C8 C7 120.3(14) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 122.1(13) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 120.1(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 118.3(13) . . ?
C10 C11 H11 120.9 . . ?
C6 C11 H11 120.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 N2 116.1(9) . . ?
C18 C13 N2 123.9(9) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C19 120.5(9) . . ?
C15 C14 C19 119.5(9) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14A C13A C18A 119.8(10) . . ?
C14A C13A N2 112.7(13) . . ?
C18A C13A N2 127.4(14) . . ?
C13A C14A C15A 120.2(10) . . ?
C13A C14A C19A 120.3(13) . . ?
C15A C14A C19A 119.5(13) . . ?
C16A C15A C14A 119.6(11) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C17A 120.8(12) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C16A C17A C18A 119.3(12) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C17A C18A C13A 120.2(11) . . ?
C17A C18A H18A 119.9 . . ?
C13A C18A H18A 119.9 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C1 N1 C6 117.4(9) . . ?
C1 N1 C2 124.3(9) . . ?
C6 N1 C2 118.2(9) . . ?
C1 N2 C13 115.9(11) . . ?
C1 N2 C13A 118.7(17) . . ?
C1 N2 C5 128.7(10) . . ?
C13 N2 C5 115.3(10) . . ?
C13A N2 C5 110.1(16) . . ?
C1 Au1 Cl1 175.8(3) . . ?

_refine_diff_density_max         1.237
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_pdn1807et
_database_code_depnum_ccdc_archive 'CCDC 1877815'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28.63 Au0.37 B0.63 Cl0.37 F2.51 N2'
_chemical_formula_weight         474.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.6937(4)
_cell_length_b                   13.6965(5)
_cell_length_c                   14.7280(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2157.16(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4514
_cell_measurement_theta_min      4.0600
_cell_measurement_theta_max      27.2190

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.652
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9554
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.359
_diffrn_reflns_theta_max         29.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5035
_reflns_number_gt                3824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     0.800
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5035
_refine_ls_number_parameters     293
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5304(10) -0.3170(7) -0.1664(6) 0.041(2) Uani 0.371(3) 1 d . . P A 1
C1A C 0.5304(10) -0.3170(7) -0.1664(6) 0.041(2) Uani 0.629(3) 1 d . . P A 2
H1A H 0.568860 -0.345691 -0.114792 0.049 Uiso 0.629(3) 1 calc R U P A 2
C2 C 0.3518(9) -0.2441(6) -0.2413(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.258758 -0.246131 -0.234510 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4012(11) -0.1394(7) -0.2550(6) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.340164 -0.099187 -0.288990 0.059 Uiso 1 1 calc R U . . .
H3B H 0.418942 -0.107730 -0.196018 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5214(10) -0.1538(6) -0.3099(7) 0.047(2) Uani 1 1 d . . . . .
H4A H 0.594647 -0.129532 -0.275500 0.056 Uiso 1 1 calc R U . . .
H4B H 0.516548 -0.118266 -0.368303 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5323(9) -0.2660(7) -0.3265(5) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.3967(10) -0.3005(6) -0.3237(6) 0.0387(19) Uani 1 1 d . . . . .
C7 C 0.3463(8) -0.2854(7) -0.0747(6) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.312580 -0.219056 -0.064277 0.049 Uiso 1 1 calc R U . . .
H7B H 0.403487 -0.300946 -0.023851 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2408(8) -0.3566(6) -0.0743(6) 0.0371(19) Uani 1 1 d . . . . .
C9 C 0.2648(11) -0.4567(8) -0.0805(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.348457 -0.479699 -0.084832 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1665(12) -0.5221(8) -0.0802(9) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.183509 -0.589906 -0.085706 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0448(11) -0.4915(8) -0.0720(9) 0.058(3) Uani 1 1 d . . . . .
H11 H -0.021733 -0.537459 -0.071057 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0207(9) -0.3912(7) -0.0651(8) 0.050(2) Uani 1 1 d . . . . .
H12 H -0.062669 -0.368456 -0.058309 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1184(9) -0.3258(6) -0.0684(6) 0.0431(19) Uani 1 1 d . . . . .
H13 H 0.101053 -0.257834 -0.066380 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3811(13) -0.4112(7) -0.3173(6) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.292068 -0.427231 -0.312434 0.083 Uiso 1 1 calc R U . . .
H14B H 0.425247 -0.435358 -0.263454 0.083 Uiso 1 1 calc R U . . .
H14C H 0.416051 -0.441899 -0.371737 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3193(11) -0.2659(8) -0.4070(6) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.346657 -0.301342 -0.461305 0.077 Uiso 1 1 calc R U . . .
H15B H 0.332092 -0.195680 -0.416143 0.077 Uiso 1 1 calc R U . . .
H15C H 0.230405 -0.278681 -0.396205 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6061(12) -0.2891(8) -0.4118(6) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.690371 -0.261541 -0.406536 0.080 Uiso 1 1 calc R U . . .
H16B H 0.563789 -0.260552 -0.464491 0.080 Uiso 1 1 calc R U . . .
H16C H 0.611768 -0.360011 -0.419343 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7248(9) -0.3440(6) -0.2466(6) 0.042(2) Uani 1 1 d . . . . .
H17A H 0.739094 -0.379498 -0.304221 0.051 Uiso 1 1 calc R U . . .
H17B H 0.737897 -0.390689 -0.196208 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8219(9) -0.2616(7) -0.2387(6) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.9237(10) -0.2609(9) -0.2949(8) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.933338 -0.310919 -0.339053 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0136(12) -0.1871(11) -0.2880(9) 0.068(4) Uani 1 1 d . . . . .
H20 H 1.083068 -0.185164 -0.328190 0.082 Uiso 1 1 calc R U . . .
C21 C 0.9987(11) -0.1170(9) -0.2213(9) 0.061(3) Uani 1 1 d . . . . .
H21 H 1.060076 -0.067384 -0.214313 0.073 Uiso 1 1 calc R U . . .
C22 C 0.8987(12) -0.1183(7) -0.1664(7) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.890290 -0.069470 -0.120977 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8082(10) -0.1887(7) -0.1746(6) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.736559 -0.187356 -0.136546 0.055 Uiso 1 1 calc R U . . .
N1 N 0.5952(7) -0.3103(5) -0.2443(4) 0.0367(17) Uani 1 1 d . . . . .
N2 N 0.4181(7) -0.2857(5) -0.1603(5) 0.0401(19) Uani 1 1 d . . . . .
Au1 Au 0.61144(8) -0.40597(6) -0.06625(6) 0.0313(3) Uani 0.371(3) 1 d . U P A 1
Cl1 Cl 0.6985(9) -0.4996(7) 0.0449(6) 0.045(2) Uani 0.371(3) 1 d . U P A 1
B1 B 0.673(2) -0.4914(15) 0.0095(15) 0.033(4) Uani 0.629(3) 1 d . U P A 2
F1 F 0.7561(15) -0.4856(10) 0.0843(9) 0.089(4) Uani 0.629(3) 1 d . U P A 2
F2 F 0.7353(12) -0.5193(8) -0.0660(9) 0.084(4) Uani 0.629(3) 1 d . U P A 2
F3 F 0.6212(18) -0.4050(10) 0.0052(9) 0.120(5) Uani 0.629(3) 1 d . U P A 2
F4 F 0.5957(17) -0.5590(10) 0.0387(9) 0.118(5) Uani 0.629(3) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.278(12) . ?
C1 N1 1.344(11) . ?
C1 Au1 2.101(9) . ?
C1A N2 1.278(12) . ?
C1A N1 1.344(11) . ?
C1A H1A 0.9500 . ?
C2 N2 1.500(11) . ?
C2 C6 1.518(12) . ?
C2 C3 1.541(13) . ?
C2 H2 1.0000 . ?
C3 C4 1.531(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.561(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.511(10) . ?
C5 C16 1.516(12) . ?
C5 C6 1.526(14) . ?
C6 C14 1.528(12) . ?
C6 C15 1.554(12) . ?
C7 N2 1.476(11) . ?
C7 C8 1.492(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.377(13) . ?
C8 C9 1.398(12) . ?
C9 C10 1.381(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.461(12) . ?
C17 C18 1.538(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.368(14) . ?
C18 C23 1.381(13) . ?
C19 C20 1.399(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.342(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
Au1 Cl1 2.279(9) . ?
B1 F3 1.31(2) . ?
B1 F4 1.31(3) . ?
B1 F2 1.35(2) . ?
B1 F1 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 121.5(8) . . ?
N2 C1 Au1 122.2(7) . . ?
N1 C1 Au1 115.3(7) . . ?
N2 C1A N1 121.5(8) . . ?
N2 C1A H1A 119.3 . . ?
N1 C1A H1A 119.3 . . ?
N2 C2 C6 107.0(7) . . ?
N2 C2 C3 107.2(8) . . ?
C6 C2 C3 105.1(7) . . ?
N2 C2 H2 112.4 . . ?
C6 C2 H2 112.4 . . ?
C3 C2 H2 112.4 . . ?
C4 C3 C2 103.8(7) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 105.8(7) . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
C5 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C16 110.4(7) . . ?
N1 C5 C6 106.1(6) . . ?
C16 C5 C6 116.9(8) . . ?
N1 C5 C4 107.6(7) . . ?
C16 C5 C4 112.0(8) . . ?
C6 C5 C4 103.3(7) . . ?
C2 C6 C14 114.9(8) . . ?
C2 C6 C5 99.5(7) . . ?
C14 C6 C5 114.4(8) . . ?
C2 C6 C15 107.9(7) . . ?
C14 C6 C15 107.1(8) . . ?
C5 C6 C15 113.0(7) . . ?
N2 C7 C8 113.3(7) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 118.7(9) . . ?
C13 C8 C7 121.2(8) . . ?
C9 C8 C7 120.1(9) . . ?
C10 C9 C8 119.7(10) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.7(11) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 118.7(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 114.0(7) . . ?
N1 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C23 119.5(11) . . ?
C19 C18 C17 119.8(9) . . ?
C23 C18 C17 120.7(9) . . ?
C18 C19 C20 120.5(12) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.3(11) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.2(11) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.6(10) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C1A N1 C17 119.2(7) . . ?
C1 N1 C17 119.2(7) . . ?
C1A N1 C5 118.8(7) . . ?
C1 N1 C5 118.8(7) . . ?
C17 N1 C5 122.0(7) . . ?
C1A N2 C7 123.4(7) . . ?
C1 N2 C7 123.4(7) . . ?
C1A N2 C2 121.0(8) . . ?
C1 N2 C2 121.0(8) . . ?
C7 N2 C2 115.6(7) . . ?
C1 Au1 Cl1 178.6(4) . . ?
F3 B1 F4 113(2) . . ?
F3 B1 F2 115.2(18) . . ?
F4 B1 F2 112.4(16) . . ?
F3 B1 F1 104.6(18) . . ?
F4 B1 F1 100.3(18) . . ?
F2 B1 F1 110.1(18) . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_kjc1228
_database_code_depnum_ccdc_archive 'CCDC 1877814'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H28 Au Cl N2'
_chemical_formula_weight         468.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

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

_cell_length_a                   16.1241(3)
_cell_length_b                   16.1241(3)
_cell_length_c                   11.4641(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2581.20(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7604
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.508

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.695
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.1801
_exptl_absorpt_correction_T_max  0.4768
_exptl_absorpt_process_details   Denzo/Scalepack
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19985
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         30.476
_diffrn_reflns_theta_full        10.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4913
_reflns_number_gt                4490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.979

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

_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+14.5929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4913
_refine_ls_number_parameters     345
_refine_ls_number_restraints     792
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9502(5) 0.2806(5) 0.1374(17) 0.0245(8) Uani 0.9720(12) 1 d D U P A 1
C2 C 1.0641(7) 0.4472(7) 0.2111(10) 0.0265(10) Uani 0.9720(12) 1 d D U P A 1
C3 C 1.0937(8) 0.5035(8) 0.0963(11) 0.0278(10) Uani 0.9720(12) 1 d D U P A 1
H3A H 1.147359 0.569432 0.108675 0.033 Uiso 0.9720(12) 1 calc R U P A 1
H3B H 1.039235 0.506469 0.060967 0.033 Uiso 0.9720(12) 1 calc R U P A 1
C4 C 1.1248(8) 0.4454(7) 0.0187(11) 0.0287(10) Uani 0.9720(12) 1 d D U P A 1
H4A H 1.080532 0.416537 -0.048031 0.034 Uiso 0.9720(12) 1 calc R U P A 1
H4B H 1.190408 0.486989 -0.011706 0.034 Uiso 0.9720(12) 1 calc R U P A 1
C5 C 1.1216(7) 0.3669(7) 0.0982(11) 0.0272(9) Uani 0.9720(12) 1 d D U P A 1
H5 H 1.173471 0.352500 0.078099 0.033 Uiso 0.9720(12) 1 calc R U P A 1
C6 C 1.1338(7) 0.4070(8) 0.2215(11) 0.0271(10) Uani 0.9720(12) 1 d D U P A 1
C7 C 0.8841(7) 0.3787(7) 0.2115(11) 0.0287(12) Uani 0.9720(12) 1 d D U P A 1
H7 H 0.914340 0.448653 0.228851 0.034 Uiso 0.9720(12) 1 calc R U P A 1
C8 C 0.8233(8) 0.3623(8) 0.1027(11) 0.0337(18) Uani 0.9720(12) 1 d D U P A 1
H8A H 0.770990 0.374529 0.120975 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H8B H 0.863219 0.405931 0.040735 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H8C H 0.796621 0.295944 0.076407 0.051 Uiso 0.9720(12) 1 calc R U P A 1
C9 C 0.8253(9) 0.3285(9) 0.3174(12) 0.039(2) Uani 0.9720(12) 1 d D U P A 1
H9A H 0.773604 0.343284 0.325792 0.059 Uiso 0.9720(12) 1 calc R U P A 1
H9B H 0.797912 0.259230 0.308473 0.059 Uiso 0.9720(12) 1 calc R U P A 1
H9C H 0.866198 0.350377 0.386834 0.059 Uiso 0.9720(12) 1 calc R U P A 1
C10 C 1.0672(9) 0.5036(8) 0.3188(11) 0.034(2) Uani 0.9720(12) 1 d D U P A 1
H10A H 1.132161 0.557907 0.329084 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H10B H 1.022246 0.527272 0.309277 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H10C H 1.049242 0.461981 0.387542 0.051 Uiso 0.9720(12) 1 calc R U P A 1
C11 C 1.1116(8) 0.3359(8) 0.3187(11) 0.0337(18) Uani 0.9720(12) 1 d D U P A 1
H11A H 1.121405 0.368268 0.394006 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H11B H 1.044806 0.284361 0.312355 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H11C H 1.154054 0.308995 0.312766 0.051 Uiso 0.9720(12) 1 calc R U P A 1
C12 C 1.2388(8) 0.4870(8) 0.2361(13) 0.0359(18) Uani 0.9720(12) 1 d D U P A 1
H12A H 1.255583 0.534525 0.174046 0.054 Uiso 0.9720(12) 1 calc R U P A 1
H12B H 1.246935 0.517895 0.312162 0.054 Uiso 0.9720(12) 1 calc R U P A 1
H12C H 1.280779 0.459325 0.231457 0.054 Uiso 0.9720(12) 1 calc R U P A 1
C13 C 1.0203(8) 0.1931(8) 0.0398(11) 0.0298(11) Uani 0.9720(12) 1 d D U P A 1
H13 H 0.950977 0.143477 0.034445 0.036 Uiso 0.9720(12) 1 calc R U P A 1
C14 C 1.0600(9) 0.2132(9) -0.0840(12) 0.0379(17) Uani 0.9720(12) 1 d D U P A 1
H14A H 1.027461 0.239849 -0.129868 0.057 Uiso 0.9720(12) 1 calc R U P A 1
H14B H 1.128839 0.259252 -0.081889 0.057 Uiso 0.9720(12) 1 calc R U P A 1
H14C H 1.049100 0.153454 -0.120035 0.057 Uiso 0.9720(12) 1 calc R U P A 1
C15 C 1.0669(8) 0.1528(8) 0.1129(11) 0.0342(19) Uani 0.9720(12) 1 d D U P A 1
H15A H 1.061519 0.095860 0.074765 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H15B H 1.134722 0.200678 0.123046 0.051 Uiso 0.9720(12) 1 calc R U P A 1
H15C H 1.035551 0.135016 0.189257 0.051 Uiso 0.9720(12) 1 calc R U P A 1
N1 N 0.9649(6) 0.3614(6) 0.1900(10) 0.0247(9) Uani 0.9720(12) 1 d D U P A 1
N2 N 1.0258(6) 0.2798(6) 0.0922(10) 0.0263(8) Uani 0.9720(12) 1 d D U P A 1
Cl1 Cl 0.67391(16) 0.02221(16) 0.1434(9) 0.0408(6) Uani 0.9720(12) 1 d D U P A
1
Au1 Au 0.82126(2) 0.15976(2) 0.1393(7) 0.02403(9) Uani 0.9720(12) 1 d D U P A 1
C1A C 1.0151(9) 0.3998(8) 0.119(3) 0.0266(10) Uani 0.0280(12) 1 d D U P A 2
C2A C 1.1205(10) 0.3259(10) 0.1027(17) 0.0274(11) Uani 0.0280(12) 1 d D U P A 2
C3A C 1.1071(16) 0.2848(18) 0.2264(18) 0.0273(12) Uani 0.0280(12) 1 d D U P A 2
H3A1 H 1.135757 0.336674 0.285150 0.033 Uiso 0.0280(12) 1 calc R U P A 2
H3A2 H 1.136374 0.243837 0.234042 0.033 Uiso 0.0280(12) 1 calc R U P A 2
C4A C 0.9971(17) 0.2254(19) 0.2405(17) 0.0263(12) Uani 0.0280(12) 1 d D U P A 2
H4A1 H 0.976950 0.158623 0.262882 0.032 Uiso 0.0280(12) 1 calc R U P A 2
H4A2 H 0.975066 0.253701 0.301142 0.032 Uiso 0.0280(12) 1 calc R U P A 2
C5A C 0.9555(11) 0.2281(9) 0.1207(18) 0.0265(10) Uani 0.0280(12) 1 d D U P A 2
H5A H 0.895216 0.166755 0.103735 0.032 Uiso 0.0280(12) 1 calc R U P A 2
C6A C 1.0345(13) 0.2461(11) 0.0337(15) 0.0283(11) Uani 0.0280(12) 1 d D U P A 2
C7A C 1.1879(10) 0.5054(11) 0.088(3) 0.0284(12) Uani 0.0280(12) 1 d D U P A 2
H7A H 1.161925 0.548914 0.071803 0.034 Uiso 0.0280(12) 1 calc R U P A 2
C8A C 1.241(3) 0.506(4) -0.022(3) 0.028(3) Uani 0.0280(12) 1 d D U P A 2
H8A1 H 1.296575 0.570380 -0.033462 0.043 Uiso 0.0280(12) 1 calc R U P A 2
H8A2 H 1.263164 0.459746 -0.014025 0.043 Uiso 0.0280(12) 1 calc R U P A 2
H8A3 H 1.198203 0.489174 -0.089151 0.043 Uiso 0.0280(12) 1 calc R U P A 2
C9A C 1.253(3) 0.549(4) 0.192(3) 0.032(3) Uani 0.0280(12) 1 d D U P A 2
H9A1 H 1.307240 0.611034 0.170093 0.047 Uiso 0.0280(12) 1 calc R U P A 2
H9A2 H 1.217550 0.556599 0.255942 0.047 Uiso 0.0280(12) 1 calc R U P A 2
H9A3 H 1.276885 0.506069 0.216697 0.047 Uiso 0.0280(12) 1 calc R U P A 2
C10A C 1.2157(12) 0.3535(14) 0.045(3) 0.028(3) Uani 0.0280(12) 1 d D U P A 2
H10D H 1.224015 0.297404 0.040978 0.041 Uiso 0.0280(12) 1 calc R U P A 2
H10E H 1.216353 0.376855 -0.034383 0.041 Uiso 0.0280(12) 1 calc R U P A 2
H10F H 1.267964 0.404086 0.090240 0.041 Uiso 0.0280(12) 1 calc R U P A 2
C11A C 1.021(2) 0.273(2) -0.0876(14) 0.031(3) Uani 0.0280(12) 1 d D U P A 2
H11D H 1.075113 0.283393 -0.136738 0.047 Uiso 0.0280(12) 1 calc R U P A 2
H11E H 0.961390 0.221942 -0.120695 0.047 Uiso 0.0280(12) 1 calc R U P A 2
H11F H 1.018160 0.332597 -0.084420 0.047 Uiso 0.0280(12) 1 calc R U P A 2
C12A C 1.0398(16) 0.1535(13) 0.024(3) 0.032(2) Uani 0.0280(12) 1 d D U P A 2
H12D H 1.048523 0.133799 0.101490 0.048 Uiso 0.0280(12) 1 calc R U P A 2
H12E H 0.980281 0.102752 -0.010575 0.048 Uiso 0.0280(12) 1 calc R U P A 2
H12F H 1.093995 0.165195 -0.026066 0.048 Uiso 0.0280(12) 1 calc R U P A 2
C13A C 0.8411(10) 0.2908(12) 0.093(3) 0.0269(13) Uani 0.0280(12) 1 d D U P A 2
H13A H 0.837671 0.348065 0.119437 0.032 Uiso 0.0280(12) 1 calc R U P A 2
C14A C 0.7698(14) 0.206(4) 0.166(5) 0.025(3) Uani 0.0280(12) 1 d D U P A 2
H14D H 0.788998 0.217805 0.248481 0.038 Uiso 0.0280(12) 1 calc R U P A 2
H14E H 0.705780 0.198298 0.157674 0.038 Uiso 0.0280(12) 1 calc R U P A 2
H14F H 0.768662 0.147721 0.139984 0.038 Uiso 0.0280(12) 1 calc R U P A 2
C15A C 0.815(3) 0.277(6) -0.032(3) 0.027(4) Uani 0.0280(12) 1 d D U P A 2
H15D H 0.749504 0.263452 -0.041537 0.040 Uiso 0.0280(12) 1 calc R U P A 2
H15E H 0.859033 0.334979 -0.075184 0.040 Uiso 0.0280(12) 1 calc R U P A 2
H15F H 0.820822 0.222779 -0.061896 0.040 Uiso 0.0280(12) 1 calc R U P A 2
N1A N 1.1031(8) 0.4102(9) 0.111(2) 0.0274(10) Uani 0.0280(12) 1 d D U P A 2
N2A N 0.9403(8) 0.3114(9) 0.114(3) 0.0261(11) Uani 0.0280(12) 1 d D U P A 2
Cl1A Cl 0.984(3) 0.6458(18) 0.191(6) 0.012(16) Uani 0.0280(12) 1 d D U P A 2
Au1A Au 0.9954(7) 0.5114(7) 0.1535(16) 0.0273(15) Uani 0.0280(12) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.330(12) . ?
C1 N1 1.346(13) . ?
C1 Au1 2.016(7) . ?
C2 C10 1.520(14) . ?
C2 N1 1.522(13) . ?
C2 C3 1.533(13) . ?
C2 C6 1.556(14) . ?
C3 C4 1.547(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.538(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.482(13) . ?
C5 C6 1.526(14) . ?
C5 H5 1.0000 . ?
C6 C11 1.507(14) . ?
C6 C12 1.542(14) . ?
C7 N1 1.481(13) . ?
C7 C9 1.503(15) . ?
C7 C8 1.526(14) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.475(14) . ?
C13 N2 1.483(13) . ?
C13 C14 1.524(15) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Cl1 Au1 2.301(2) . ?
C1A N2A 1.330(12) . ?
C1A N1A 1.346(13) . ?
C1A Au1A 2.017(7) . ?
C2A C10A 1.520(14) . ?
C2A N1A 1.523(13) . ?
C2A C3A 1.533(13) . ?
C2A C6A 1.556(14) . ?
C3A C4A 1.546(14) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.538(14) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N2A 1.482(13) . ?
C5A C6A 1.527(14) . ?
C5A H5A 1.0000 . ?
C6A C11A 1.507(14) . ?
C6A C12A 1.542(14) . ?
C7A N1A 1.482(13) . ?
C7A C9A 1.503(15) . ?
C7A C8A 1.526(14) . ?
C7A H7A 1.0000 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C15A 1.475(14) . ?
C13A N2A 1.483(13) . ?
C13A C14A 1.524(15) . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
Cl1A Au1A 2.302(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 117.7(7) . . ?
N2 C1 Au1 120.1(7) . . ?
N1 C1 Au1 121.9(7) . . ?
C10 C2 N1 112.2(8) . . ?
C10 C2 C3 115.8(8) . . ?
N1 C2 C3 106.0(7) . . ?
C10 C2 C6 111.9(9) . . ?
N1 C2 C6 106.5(8) . . ?
C3 C2 C6 103.7(8) . . ?
C2 C3 C4 103.5(8) . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 105.7(8) . . ?
C5 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N2 C5 C6 107.2(8) . . ?
N2 C5 C4 110.0(8) . . ?
C6 C5 C4 104.8(8) . . ?
N2 C5 H5 111.5 . . ?
C6 C5 H5 111.5 . . ?
C4 C5 H5 111.5 . . ?
C11 C6 C5 115.6(8) . . ?
C11 C6 C12 107.4(9) . . ?
C5 C6 C12 108.0(9) . . ?
C11 C6 C2 115.3(8) . . ?
C5 C6 C2 98.0(8) . . ?
C12 C6 C2 112.3(9) . . ?
N1 C7 C9 114.2(9) . . ?
N1 C7 C8 112.4(8) . . ?
C9 C7 C8 112.9(9) . . ?
N1 C7 H7 105.5 . . ?
C9 C7 H7 105.5 . . ?
C8 C7 H7 105.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 N2 112.5(8) . . ?
C15 C13 C14 111.7(9) . . ?
N2 C13 C14 110.9(9) . . ?
C15 C13 H13 107.1 . . ?
N2 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C7 120.7(8) . . ?
C1 N1 C2 123.1(7) . . ?
C7 N1 C2 115.3(7) . . ?
C1 N2 C5 120.0(8) . . ?
C1 N2 C13 123.0(8) . . ?
C5 N2 C13 117.0(8) . . ?
C1 Au1 Cl1 179.4(5) . . ?
N2A C1A N1A 117.7(8) . . ?
N2A C1A Au1A 120.1(7) . . ?
N1A C1A Au1A 121.8(7) . . ?
C10A C2A N1A 112.1(8) . . ?
C10A C2A C3A 115.8(8) . . ?
N1A C2A C3A 106.0(8) . . ?
C10A C2A C6A 111.8(9) . . ?
N1A C2A C6A 106.5(8) . . ?
C3A C2A C6A 103.8(8) . . ?
C2A C3A C4A 103.6(8) . . ?
C2A C3A H3A1 111.0 . . ?
C4A C3A H3A1 111.0 . . ?
C2A C3A H3A2 111.0 . . ?
C4A C3A H3A2 111.0 . . ?
H3A1 C3A H3A2 109.0 . . ?
C5A C4A C3A 105.6(8) . . ?
C5A C4A H4A1 110.6 . . ?
C3A C4A H4A1 110.6 . . ?
C5A C4A H4A2 110.6 . . ?
C3A C4A H4A2 110.6 . . ?
H4A1 C4A H4A2 108.7 . . ?
N2A C5A C6A 107.2(8) . . ?
N2A C5A C4A 110.0(8) . . ?
C6A C5A C4A 104.8(8) . . ?
N2A C5A H5A 111.5 . . ?
C6A C5A H5A 111.5 . . ?
C4A C5A H5A 111.5 . . ?
C11A C6A C5A 115.5(8) . . ?
C11A C6A C12A 107.4(9) . . ?
C5A C6A C12A 108.0(9) . . ?
C11A C6A C2A 115.3(9) . . ?
C5A C6A C2A 98.0(8) . . ?
C12A C6A C2A 112.3(9) . . ?
N1A C7A C9A 114.2(9) . . ?
N1A C7A C8A 112.4(9) . . ?
C9A C7A C8A 112.9(9) . . ?
N1A C7A H7A 105.5 . . ?
C9A C7A H7A 105.5 . . ?
C8A C7A H7A 105.5 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6A C11A H11D 109.5 . . ?
C6A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C6A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C6A C12A H12D 109.5 . . ?
C6A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C6A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C15A C13A N2A 112.5(9) . . ?
C15A C13A C14A 111.7(10) . . ?
N2A C13A C14A 110.9(9) . . ?
C15A C13A H13A 107.1 . . ?
N2A C13A H13A 107.1 . . ?
C14A C13A H13A 107.1 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C1A N1A C7A 120.7(8) . . ?
C1A N1A C2A 123.2(8) . . ?
C7A N1A C2A 115.2(8) . . ?
C1A N2A C5A 119.9(8) . . ?
C1A N2A C13A 122.9(8) . . ?
C5A N2A C13A 117.0(8) . . ?
C1A Au1A Cl1A 175.9(12) . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_kjc1231
_database_code_depnum_ccdc_archive 'CCDC 1877813'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H20 Au Cl N2'
_chemical_formula_sum            'C11 H20 Au Cl N2'
_chemical_formula_weight         412.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.7532(3)
_cell_length_b                   8.8718(3)
_cell_length_c                   21.8273(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1307.74(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2852
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    11.426
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1877
_exptl_absorpt_correction_T_max  0.4617
_exptl_absorpt_process_details   Denzo/Scalepack
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2959
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2959
_reflns_number_gt                2852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_solution    SHELXs-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+2.9476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2959
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2004(12) 0.5088(8) 0.3000(3) 0.0206(15) Uani 1 1 d . . . . .
C2 C 0.0743(14) 0.3582(10) 0.3852(4) 0.0268(19) Uani 1 1 d . . . . .
H2 H 0.008660 0.257949 0.390469 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2374(14) 0.3818(10) 0.4329(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.365497 0.341307 0.418247 0.042 Uiso 1 1 calc R U . . .
H3B H 0.202814 0.332838 0.472211 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2460(12) 0.5538(11) 0.4398(4) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.376718 0.592748 0.426735 0.040 Uiso 1 1 calc R U . . .
H5B H 0.223155 0.583449 0.482998 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0801(13) 0.6159(10) 0.3982(3) 0.0263(18) Uani 1 1 d . . . . .
C7 C -0.0714(12) 0.4872(10) 0.3962(3) 0.0240(17) Uani 1 1 d . . . . .
C8 C 0.2016(15) 0.2337(9) 0.2916(4) 0.0308(18) Uani 1 1 d . . . . .
H8A H 0.276202 0.255619 0.254195 0.046 Uiso 1 1 calc R U . . .
H8B H 0.077452 0.182777 0.280986 0.046 Uiso 1 1 calc R U . . .
H8C H 0.280521 0.168174 0.318308 0.046 Uiso 1 1 calc R U . . .
C9 C -0.2318(13) 0.5009(11) 0.3464(4) 0.032(2) Uani 1 1 d . . . . .
H9A H -0.168675 0.514509 0.306333 0.048 Uiso 1 1 calc R U . . .
H9B H -0.316605 0.587837 0.355246 0.048 Uiso 1 1 calc R U . . .
H9C H -0.312357 0.408978 0.345823 0.048 Uiso 1 1 calc R U . . .
C10 C -0.1772(14) 0.4641(13) 0.4579(4) 0.036(2) Uani 1 1 d . . . . .
H10A H -0.249366 0.368309 0.457206 0.055 Uiso 1 1 calc R U . . .
H10B H -0.270610 0.547007 0.464744 0.055 Uiso 1 1 calc R U . . .
H10C H -0.079224 0.462450 0.490975 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0026(18) 0.7659(11) 0.4199(5) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.103808 0.841025 0.420990 0.064 Uiso 1 1 calc R U . . .
H11B H -0.058337 0.754068 0.461110 0.064 Uiso 1 1 calc R U . . .
H11C H -0.106535 0.799503 0.391741 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2325(17) 0.7795(10) 0.3148(4) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.299330 0.770906 0.275149 0.055 Uiso 1 1 calc R U . . .
H12B H 0.325003 0.820209 0.345226 0.055 Uiso 1 1 calc R U . . .
H12C H 0.118511 0.847233 0.310972 0.055 Uiso 1 1 calc R U . . .
N1 N 0.1576(10) 0.3743(8) 0.3236(3) 0.0233(16) Uani 1 1 d . . . . .
N2 N 0.1646(10) 0.6303(7) 0.3346(3) 0.0213(15) Uani 1 1 d . . . . .
Cl1 Cl 0.3896(4) 0.5542(3) 0.11203(9) 0.0355(5) Uani 1 1 d . . . . .
Au1 Au 0.29589(5) 0.52866(4) 0.21251(2) 0.02421(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.331(10) . ?
C1 N2 1.337(10) . ?
C1 Au1 2.024(7) . ?
C2 N1 1.464(10) . ?
C2 C7 1.528(12) . ?
C2 C3 1.530(12) . ?
C2 H2 1.0000 . ?
C3 C5 1.534(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.544(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.507(10) . ?
C6 C11 1.520(12) . ?
C6 C7 1.534(12) . ?
C7 C10 1.538(11) . ?
C7 C9 1.540(11) . ?
C8 N1 1.460(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.466(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cl1 Au1 2.294(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 117.7(6) . . ?
N1 C1 Au1 120.8(5) . . ?
N2 C1 Au1 121.3(5) . . ?
N1 C2 C7 108.6(6) . . ?
N1 C2 C3 109.5(7) . . ?
C7 C2 C3 104.7(7) . . ?
N1 C2 H2 111.3 . . ?
C7 C2 H2 111.3 . . ?
C3 C2 H2 111.3 . . ?
C2 C3 C5 103.4(7) . . ?
C2 C3 H3A 111.1 . . ?
C5 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C5 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C3 C5 C6 105.6(7) . . ?
C3 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
C3 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
N2 C6 C11 110.6(7) . . ?
N2 C6 C7 106.8(6) . . ?
C11 C6 C7 114.6(8) . . ?
N2 C6 C5 107.4(7) . . ?
C11 C6 C5 113.3(8) . . ?
C7 C6 C5 103.6(7) . . ?
C2 C7 C6 97.6(7) . . ?
C2 C7 C10 109.7(7) . . ?
C6 C7 C10 112.6(7) . . ?
C2 C7 C9 113.6(7) . . ?
C6 C7 C9 115.5(7) . . ?
C10 C7 C9 107.6(7) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 N1 C8 122.5(6) . . ?
C1 N1 C2 121.7(7) . . ?
C8 N1 C2 115.7(7) . . ?
C1 N2 C12 120.4(7) . . ?
C1 N2 C6 121.3(6) . . ?
C12 N2 C6 117.8(6) . . ?
C1 Au1 Cl1 177.4(2) . . ?

_refine_diff_density_max         2.214
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_pdn1806b
_database_code_depnum_ccdc_archive 'CCDC 1877816'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Au Cl N3'
_chemical_formula_sum            'C21 H25 Au Cl N3'
_chemical_formula_weight         551.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   20.5559(5)
_cell_length_b                   13.8353(4)
_cell_length_c                   14.0400(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3992.93(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11589
_cell_measurement_theta_min      3.5910
_cell_measurement_theta_max      29.3430

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.512
_shelx_estimated_absorpt_T_min   0.180
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_T_min  0.54916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24636
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         29.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9615
_reflns_number_gt                8196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.779
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9615
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1564(3) 1.5597(4) 0.2469(4) 0.0183(14) Uani 1 1 d . . . . .
C2 C 0.0768(3) 1.6313(4) 0.3645(5) 0.0234(14) Uani 1 1 d . . . . .
C3 C 0.0404(3) 1.5401(5) 0.3928(5) 0.0368(18) Uani 1 1 d . . . . .
H3A H 0.002881 1.555482 0.431849 0.044 Uiso 1 1 calc R U . . .
H3B H 0.068525 1.496408 0.427853 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0193(3) 1.4948(4) 0.2973(6) 0.0383(18) Uani 1 1 d . . . . .
H4A H 0.041358 1.433830 0.286751 0.046 Uiso 1 1 calc R U . . .
H4B H -0.027333 1.483753 0.296402 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0385(3) 1.5682(4) 0.2224(5) 0.0270(15) Uani 1 1 d . . . . .
H5 H 0.007314 1.569265 0.169580 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0405(3) 1.6654(4) 0.2746(4) 0.0235(14) Uani 1 1 d . . . . .
C7 C 0.1955(3) 1.5939(4) 0.4061(5) 0.0221(14) Uani 1 1 d . . . . .
H7A H 0.223960 1.540029 0.391105 0.027 Uiso 1 1 calc R U . . .
H7B H 0.174801 1.579512 0.466552 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2372(3) 1.6828(4) 0.4191(5) 0.0233(14) Uani 1 1 d . . . . .
C9 C 0.2570(4) 1.7391(4) 0.3432(5) 0.0317(16) Uani 1 1 d . . . . .
H9 H 0.240956 1.726903 0.282425 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3012(4) 1.8144(5) 0.3576(7) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.315250 1.851185 0.306060 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3240(4) 1.8343(5) 0.4466(7) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.352625 1.885474 0.455836 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3047(4) 1.7788(5) 0.5230(6) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.320620 1.792001 0.583660 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2615(3) 1.7033(4) 0.5091(5) 0.0283(15) Uani 1 1 d . . . . .
H13 H 0.248575 1.665814 0.560774 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0822(4) 1.7062(5) 0.4424(6) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.039449 1.724875 0.462830 0.069 Uiso 1 1 calc R U . . .
H14B H 0.104919 1.761804 0.418612 0.069 Uiso 1 1 calc R U . . .
H14C H 0.105705 1.679471 0.495318 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0302(3) 1.6978(4) 0.2971(6) 0.0322(15) Uani 1 1 d . . . . .
H15A H -0.052696 1.711329 0.238740 0.048 Uiso 1 1 calc R U . . .
H15B H -0.029205 1.754927 0.335894 0.048 Uiso 1 1 calc R U . . .
H15C H -0.052332 1.647081 0.330712 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0735(3) 1.7477(4) 0.2215(6) 0.0360(19) Uani 1 1 d . . . . .
H16A H 0.117753 1.730422 0.207907 0.054 Uiso 1 1 calc R U . . .
H16B H 0.072741 1.804987 0.260110 0.054 Uiso 1 1 calc R U . . .
H16C H 0.050816 1.759772 0.162890 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1129(3) 1.5142(4) 0.0935(4) 0.0203(14) Uani 1 1 d . . . . .
C18 C 0.1506(3) 1.5625(4) 0.0282(5) 0.0245(15) Uani 1 1 d . . . . .
H18 H 0.174139 1.617110 0.045612 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1527(3) 1.5277(5) -0.0645(5) 0.0303(17) Uani 1 1 d . . . . .
H19 H 0.177848 1.558257 -0.110599 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1164(3) 1.4464(5) -0.0868(5) 0.0329(17) Uani 1 1 d . . . . .
H20 H 0.116757 1.420923 -0.148087 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0800(3) 1.4045(5) -0.0161(5) 0.0304(17) Uani 1 1 d . . . . .
H21 H 0.056102 1.349557 -0.031558 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3422(3) 1.0783(4) 0.2507(5) 0.0200(14) Uani 1 1 d . . . . .
C23 C 0.4141(3) 1.1672(4) 0.3628(5) 0.0220(14) Uani 1 1 d . . . . .
C24 C 0.4168(3) 1.2616(4) 0.3048(5) 0.0287(15) Uani 1 1 d . . . . .
H24A H 0.442654 1.309759 0.337746 0.034 Uiso 1 1 calc R U . . .
H24B H 0.373338 1.287195 0.295234 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4483(4) 1.2354(4) 0.2081(6) 0.0363(17) Uani 1 1 d . . . . .
H25A H 0.420219 1.252794 0.155316 0.044 Uiso 1 1 calc R U . . .
H25B H 0.490059 1.267092 0.200370 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4562(3) 1.1254(4) 0.2159(5) 0.0243(14) Uani 1 1 d . . . . .
H26 H 0.491487 1.101582 0.175328 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4695(3) 1.1067(4) 0.3199(4) 0.0255(14) Uani 1 1 d . . . . .
C28 C 0.3004(3) 1.1028(4) 0.4106(5) 0.0228(14) Uani 1 1 d . . . . .
H28A H 0.321102 1.083329 0.469590 0.027 Uiso 1 1 calc R U . . .
H28B H 0.272423 1.050153 0.390549 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2586(3) 1.1891(4) 0.4306(5) 0.0238(14) Uani 1 1 d . . . . .
C30 C 0.2401(4) 1.2061(4) 0.5244(5) 0.0288(15) Uani 1 1 d . . . . .
H30 H 0.256267 1.167421 0.573119 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1976(4) 1.2804(5) 0.5450(6) 0.0363(19) Uani 1 1 d . . . . .
H31 H 0.185399 1.291786 0.607817 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1733(4) 1.3378(5) 0.4734(7) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.144781 1.387872 0.487737 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1912(4) 1.3212(5) 0.3809(7) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.174607 1.360155 0.332755 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2337(4) 1.2469(4) 0.3583(5) 0.0325(18) Uani 1 1 d . . . . .
H34 H 0.245458 1.235912 0.295289 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4191(3) 1.1839(5) 0.4696(5) 0.0339(17) Uani 1 1 d . . . . .
H35A H 0.382601 1.221489 0.490657 0.051 Uiso 1 1 calc R U . . .
H35B H 0.458672 1.218028 0.483498 0.051 Uiso 1 1 calc R U . . .
H35C H 0.419291 1.122819 0.501957 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5364(3) 1.1492(5) 0.3475(5) 0.0354(17) Uani 1 1 d . . . . .
H36A H 0.569533 1.121240 0.308015 0.053 Uiso 1 1 calc R U . . .
H36B H 0.545380 1.134855 0.413071 0.053 Uiso 1 1 calc R U . . .
H36C H 0.535805 1.218027 0.338549 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4688(3) 0.9995(4) 0.3460(5) 0.0340(17) Uani 1 1 d . . . . .
H37A H 0.431146 0.969307 0.318736 0.051 Uiso 1 1 calc R U . . .
H37B H 0.467567 0.992783 0.414072 0.051 Uiso 1 1 calc R U . . .
H37C H 0.507382 0.969050 0.321755 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3878(3) 1.0378(4) 0.0977(5) 0.0197(14) Uani 1 1 d . . . . .
C39 C 0.3486(3) 1.0777(4) 0.0287(5) 0.0266(16) Uani 1 1 d . . . . .
H39 H 0.323317 1.131967 0.041419 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3480(3) 1.0349(5) -0.0596(5) 0.0303(17) Uani 1 1 d . . . . .
H40 H 0.322937 1.061009 -0.108395 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3840(3) 0.9541(5) -0.0754(5) 0.0330(17) Uani 1 1 d . . . . .
H41 H 0.383661 0.923160 -0.134141 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4212(4) 0.9199(5) -0.0010(6) 0.0402(19) Uani 1 1 d . . . . .
H42 H 0.445773 0.864558 -0.011632 0.048 Uiso 1 1 calc R U . . .
N1 N 0.1446(3) 1.5988(3) 0.3325(4) 0.0193(12) Uani 1 1 d . . . . .
N2 N 0.1054(2) 1.5490(3) 0.1882(4) 0.0219(12) Uani 1 1 d . . . . .
N3 N 0.0764(3) 1.4369(4) 0.0728(4) 0.0255(12) Uani 1 1 d . . . . .
N4 N 0.3517(3) 1.1159(3) 0.3375(4) 0.0194(12) Uani 1 1 d . . . . .
N5 N 0.3926(2) 1.0812(3) 0.1901(4) 0.0210(12) Uani 1 1 d . . . . .
N6 N 0.4245(3) 0.9601(4) 0.0848(4) 0.0327(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34407(8) 1.45585(12) 0.16423(12) 0.0291(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15573(8) 0.97633(12) 0.16067(13) 0.0330(4) Uani 1 1 d . . . . .
Au1 Au 0.24438(2) 1.51408(2) 0.20694(2) 0.01916(6) Uani 1 1 d . . . . .
Au2 Au 0.25621(2) 1.02695(2) 0.20828(2) 0.02038(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.340(8) . ?
C1 N1 1.340(7) . ?
C1 Au1 1.997(6) . ?
C2 C14 1.512(9) . ?
C2 C3 1.520(8) . ?
C2 N1 1.532(8) . ?
C2 C6 1.540(8) . ?
C3 C4 1.542(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.514(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.481(7) . ?
C5 C6 1.533(8) . ?
C5 H5 0.9800 . ?
C6 C16 1.521(8) . ?
C6 C15 1.552(8) . ?
C7 N1 1.473(8) . ?
C7 C8 1.509(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.382(9) . ?
C8 C13 1.389(9) . ?
C9 C10 1.397(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N3 1.339(8) . ?
C17 C18 1.374(9) . ?
C17 N2 1.423(8) . ?
C18 C19 1.388(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(10) . ?
C20 H20 0.9300 . ?
C21 N3 1.328(8) . ?
C21 H21 0.9300 . ?
C22 N4 1.339(7) . ?
C22 N5 1.341(8) . ?
C22 Au2 1.997(7) . ?
C23 N4 1.508(7) . ?
C23 C35 1.520(9) . ?
C23 C27 1.536(8) . ?
C23 C24 1.540(8) . ?
C24 C25 1.547(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.534(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N5 1.487(7) . ?
C26 C27 1.508(9) . ?
C26 H26 0.9800 . ?
C27 C37 1.529(8) . ?
C27 C36 1.545(8) . ?
C28 N4 1.483(8) . ?
C28 C29 1.497(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.390(9) . ?
C29 C34 1.391(9) . ?
C30 C31 1.379(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N6 1.325(7) . ?
C38 C39 1.377(9) . ?
C38 N5 1.432(8) . ?
C39 C40 1.375(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.359(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(10) . ?
C41 H41 0.9300 . ?
C42 N6 1.328(9) . ?
C42 H42 0.9300 . ?
Cl1 Au1 2.2823(17) . ?
Cl2 Au2 2.2810(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 117.1(6) . . ?
N2 C1 Au1 120.0(5) . . ?
N1 C1 Au1 122.9(5) . . ?
C14 C2 C3 114.6(6) . . ?
C14 C2 N1 110.2(5) . . ?
C3 C2 N1 106.3(5) . . ?
C14 C2 C6 114.7(5) . . ?
C3 C2 C6 103.3(5) . . ?
N1 C2 C6 106.9(5) . . ?
C2 C3 C4 104.4(5) . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 105.0(5) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N2 C5 C4 110.3(5) . . ?
N2 C5 C6 106.7(5) . . ?
C4 C5 C6 105.2(5) . . ?
N2 C5 H5 111.4 . . ?
C4 C5 H5 111.4 . . ?
C6 C5 H5 111.4 . . ?
C16 C6 C5 115.8(5) . . ?
C16 C6 C2 114.5(5) . . ?
C5 C6 C2 97.8(4) . . ?
C16 C6 C15 107.6(5) . . ?
C5 C6 C15 109.0(5) . . ?
C2 C6 C15 112.0(5) . . ?
N1 C7 C8 116.7(5) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 C13 118.7(6) . . ?
C9 C8 C7 122.3(6) . . ?
C13 C8 C7 118.7(6) . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 120.9(7) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 124.0(6) . . ?
N3 C17 N2 114.4(6) . . ?
C18 C17 N2 121.4(6) . . ?
C17 C18 C19 118.3(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 118.5(7) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 118.3(7) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N3 C21 C20 124.6(6) . . ?
N3 C21 H21 117.7 . . ?
C20 C21 H21 117.7 . . ?
N4 C22 N5 117.0(6) . . ?
N4 C22 Au2 122.6(5) . . ?
N5 C22 Au2 120.3(5) . . ?
N4 C23 C35 111.2(5) . . ?
N4 C23 C27 106.3(5) . . ?
C35 C23 C27 114.8(5) . . ?
N4 C23 C24 107.7(5) . . ?
C35 C23 C24 113.0(5) . . ?
C27 C23 C24 103.1(5) . . ?
C23 C24 C25 106.3(5) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C24 102.4(6) . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C24 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
N5 C26 C27 109.0(5) . . ?
N5 C26 C25 107.4(5) . . ?
C27 C26 C25 104.9(6) . . ?
N5 C26 H26 111.7 . . ?
C27 C26 H26 111.7 . . ?
C25 C26 H26 111.7 . . ?
C26 C27 C37 113.4(5) . . ?
C26 C27 C23 98.8(5) . . ?
C37 C27 C23 115.3(5) . . ?
C26 C27 C36 109.8(5) . . ?
C37 C27 C36 108.5(5) . . ?
C23 C27 C36 110.7(5) . . ?
N4 C28 C29 116.2(5) . . ?
N4 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N4 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C34 119.5(6) . . ?
C30 C29 C28 118.1(6) . . ?
C34 C29 C28 122.2(6) . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C23 C35 H35A 109.5 . . ?
C23 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C23 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 124.2(6) . . ?
N6 C38 N5 115.2(5) . . ?
C39 C38 N5 120.6(5) . . ?
C40 C39 C38 117.9(6) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 117.5(7) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
N6 C42 C41 124.9(7) . . ?
N6 C42 H42 117.6 . . ?
C41 C42 H42 117.6 . . ?
C1 N1 C7 118.9(5) . . ?
C1 N1 C2 123.0(5) . . ?
C7 N1 C2 117.1(5) . . ?
C1 N2 C17 121.9(5) . . ?
C1 N2 C5 120.5(5) . . ?
C17 N2 C5 117.6(5) . . ?
C21 N3 C17 116.3(6) . . ?
C22 N4 C28 118.6(5) . . ?
C22 N4 C23 121.4(5) . . ?
C28 N4 C23 119.9(5) . . ?
C22 N5 C38 120.6(5) . . ?
C22 N5 C26 122.4(5) . . ?
C38 N5 C26 117.0(5) . . ?
C38 N6 C42 115.7(6) . . ?
C1 Au1 Cl1 177.61(17) . . ?
C22 Au2 Cl2 176.95(16) . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_pdn1505
_database_code_depnum_ccdc_archive 'CCDC 1877818'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H58 Au B F4 N8 O'
_chemical_formula_sum            'C45 H58 Au B F4 N8 O'
_chemical_formula_weight         1010.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   16.7838(2)
_cell_length_b                   13.04800(10)
_cell_length_c                   20.4063(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2590(10)
_cell_angle_gamma                90
_cell_volume                     4467.80(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18540
_cell_measurement_theta_min      3.9900
_cell_measurement_theta_max      74.0310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    6.688
_shelx_estimated_absorpt_T_min   0.168
_shelx_estimated_absorpt_T_max   0.452
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34142
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         74.030
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17626
_reflns_number_gt                17021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+7.3911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17626
_refine_ls_number_parameters     1461
_refine_ls_number_restraints     2556
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0155(4) 1.1070(6) 1.1952(4) 0.052(3) Uani 1 1 d G . . . .
C2 C 1.0438(5) 1.0102(6) 1.1795(5) 0.076(4) Uani 1 1 d G U . . .
H2 H 1.010249 0.962932 1.158844 0.091 Uiso 1 1 calc R U . . .
C3 C 1.1223(6) 0.9839(7) 1.1948(6) 0.139(8) Uani 1 1 d G U . . .
H3 H 1.141251 0.919066 1.184341 0.167 Uiso 1 1 calc R U . . .
C4 C 1.1725(4) 1.0545(10) 1.2257(6) 0.132(7) Uani 1 1 d G U . . .
H4 H 1.224984 1.036878 1.235956 0.158 Uiso 1 1 calc R U . . .
C5 C 1.1442(5) 1.1513(8) 1.2414(5) 0.091(5) Uani 1 1 d G U . . .
H5 H 1.177716 1.198557 1.262074 0.110 Uiso 1 1 calc R U . . .
N1 N 1.0657(5) 1.1776(5) 1.2261(4) 0.077(3) Uani 1 1 d G . . . .
N2 N 0.9322(4) 1.1526(5) 1.1013(3) 0.0306(14) Uani 1 1 d . . . . .
N3 N 0.8905(4) 1.1281(5) 0.9948(3) 0.0288(14) Uani 1 1 d . . . . .
C6 C 0.9357(6) 1.1265(7) 1.1707(4) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.913017 1.182238 1.195559 0.047 Uiso 1 1 calc R U . . .
H6B H 0.903411 1.066013 1.177777 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8941(5) 1.0939(6) 1.0571(4) 0.0296(16) Uani 1 1 d . . . . .
C8 C 0.9759(5) 1.2477(7) 1.0805(5) 0.0366(19) Uani 1 1 d . . . . .
H8 H 0.989387 1.291414 1.118190 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0495(6) 1.2193(8) 1.0429(5) 0.044(2) Uani 1 1 d . . . . .
H9A H 1.071996 1.155364 1.059020 0.053 Uiso 1 1 calc R U . . .
H9B H 1.089673 1.272541 1.047014 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0201(5) 1.2080(8) 0.9701(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 1.045791 1.257796 0.942229 0.047 Uiso 1 1 calc R U . . .
H10B H 1.030648 1.139733 0.953641 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9294(5) 1.2284(6) 0.9730(4) 0.0337(18) Uani 1 1 d . . . . .
C12 C 0.9215(5) 1.3037(7) 1.0311(5) 0.0358(18) Uani 1 1 d . . . . .
C13 C 0.8966(6) 1.2717(7) 0.9088(5) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.924017 1.334141 0.898776 0.069 Uiso 1 1 calc R U . . .
H13B H 0.904441 1.222879 0.874309 0.069 Uiso 1 1 calc R U . . .
H13C H 0.840723 1.285343 0.912672 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8371(6) 1.3251(7) 1.0533(5) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.807935 1.360197 1.019057 0.064 Uiso 1 1 calc R U . . .
H14B H 0.811001 1.261518 1.062865 0.064 Uiso 1 1 calc R U . . .
H14C H 0.839064 1.367061 1.091920 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9601(7) 1.4082(7) 1.0158(6) 0.046(2) Uani 1 1 d . . . . .
H15A H 1.013657 1.397660 1.001620 0.069 Uiso 1 1 calc R U . . .
H15B H 0.929758 1.442119 0.981824 0.069 Uiso 1 1 calc R U . . .
H15C H 0.961001 1.449919 1.054617 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8553(5) 1.0632(7) 0.9439(4) 0.0357(19) Uani 1 1 d . . . . .
H16A H 0.854843 0.993312 0.960137 0.043 Uiso 1 1 calc R U . . .
H16B H 0.889980 1.064604 0.906488 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7742(3) 1.0888(5) 0.9207(3) 0.0387(19) Uani 1 1 d G . . . .
C18 C 0.7500(4) 1.0812(7) 0.8553(2) 0.054(2) Uani 1 1 d G . . . .
H18 H 0.785760 1.059033 0.824107 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6724(4) 1.1067(8) 0.8365(3) 0.076(4) Uani 1 1 d G . . . .
H19 H 0.656260 1.101618 0.792703 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6190(3) 1.1398(8) 0.8831(4) 0.080(5) Uani 1 1 d G . . . .
H20 H 0.567099 1.156909 0.870468 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6432(3) 1.1475(7) 0.9485(3) 0.068(3) Uani 1 1 d G . . . .
H21 H 0.607440 1.169614 0.979636 0.082 Uiso 1 1 calc R U . . .
N4 N 0.7208(4) 1.1219(6) 0.9673(2) 0.049(2) Uani 1 1 d G . . . .
N5 N 0.7435(6) 0.8195(8) 0.9444(5) 0.061(3) Uani 1 1 d . . . . .
N6 N 0.7089(4) 0.8056(6) 1.0836(4) 0.0377(16) Uani 1 1 d . . . . .
N7 N 0.8131(4) 0.7665(5) 1.1553(4) 0.0336(15) Uani 1 1 d . . . . .
N8 N 0.8384(5) 0.9161(6) 1.2649(4) 0.0446(18) Uani 1 1 d . . . . .
C22 C 0.7477(9) 0.8009(13) 0.8804(7) 0.076(4) Uani 1 1 d . . . . .
H22 H 0.796118 0.777776 0.864812 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6889(11) 0.8127(16) 0.8374(8) 0.096(5) Uani 1 1 d . . . . .
H23 H 0.695124 0.795894 0.793529 0.115 Uiso 1 1 calc R U . . .
C24 C 0.6172(10) 0.8509(15) 0.8596(8) 0.094(6) Uani 1 1 d . . . . .
H24 H 0.575667 0.865039 0.830032 0.113 Uiso 1 1 calc R U . . .
C25 C 0.6074(9) 0.8682(11) 0.9266(8) 0.080(4) Uani 1 1 d . . . . .
H25 H 0.559031 0.888331 0.943791 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6745(6) 0.8534(8) 0.9650(6) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.6682(6) 0.8774(7) 1.0397(5) 0.044(2) Uani 1 1 d . . . . .
H27A H 0.689711 0.945338 1.047729 0.053 Uiso 1 1 calc R U . . .
H27B H 0.612264 0.878969 1.050597 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7806(5) 0.8334(6) 1.1110(4) 0.0321(17) Uani 1 1 d . . . . .
C29 C 0.6647(6) 0.7076(7) 1.1030(5) 0.044(2) Uani 1 1 d . . . . .
C30 C 0.6315(7) 0.7292(9) 1.1719(6) 0.054(3) Uani 1 1 d . . . . .
H30A H 0.614208 0.799873 1.175424 0.065 Uiso 1 1 calc R U . . .
H30B H 0.586747 0.684603 1.180695 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7003(6) 0.7077(8) 1.2194(5) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.686764 0.653021 1.249346 0.060 Uiso 1 1 calc R U . . .
H31B H 0.713649 0.768552 1.244695 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7697(6) 0.6763(7) 1.1770(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.805161 0.628039 1.200147 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7302(5) 0.6264(7) 1.1162(5) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.6020(6) 0.6758(8) 1.0546(6) 0.057(3) Uani 1 1 d . . . . .
H34A H 0.576766 0.614341 1.069558 0.086 Uiso 1 1 calc R U . . .
H34B H 0.562986 0.729294 1.050053 0.086 Uiso 1 1 calc R U . . .
H34C H 0.625741 0.663302 1.012998 0.086 Uiso 1 1 calc R U . . .
C35 C 0.7860(6) 0.6042(6) 1.0594(5) 0.045(2) Uani 1 1 d . . . . .
H35A H 0.756205 0.573337 1.023899 0.068 Uiso 1 1 calc R U . . .
H35B H 0.809349 0.667109 1.044786 0.068 Uiso 1 1 calc R U . . .
H35C H 0.827372 0.558227 1.074011 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6923(7) 0.5235(7) 1.1358(7) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.656785 0.534362 1.171349 0.082 Uiso 1 1 calc R U . . .
H36B H 0.663024 0.495684 1.098910 0.082 Uiso 1 1 calc R U . . .
H36C H 0.733409 0.476340 1.149163 0.082 Uiso 1 1 calc R U . . .
C37 C 0.8877(5) 0.7915(7) 1.1893(4) 0.0342(18) Uani 1 1 d . . . . .
H37A H 0.914236 0.846327 1.166243 0.041 Uiso 1 1 calc R U . . .
H37B H 0.922405 0.732060 1.189475 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8736(6) 0.8241(7) 1.2584(4) 0.0376(19) Uani 1 1 d . . . . .
C39 C 0.8945(6) 0.7627(7) 1.3124(5) 0.040(2) Uani 1 1 d . . . . .
H39 H 0.921146 0.701042 1.306291 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8752(7) 0.7940(9) 1.3743(5) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.888187 0.753818 1.410669 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8358(6) 0.8873(9) 1.3817(5) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.820845 0.910325 1.422748 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8197(6) 0.9444(8) 1.3261(5) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.794155 1.006978 1.331291 0.058 Uiso 1 1 calc R U . . .
Au1 Au 0.83749(2) 0.96247(2) 1.08340(2) 0.02859(9) Uani 1 1 d . . . . .
Au2 Au 0.67168(2) 1.08008(3) 0.42832(2) 0.03217(9) Uani 1 1 d . . . . .
N9 N 0.6958(9) 1.1400(11) 0.2555(7) 0.047(3) Uani 0.643(8) 1 d DG U P A 1
C43 C 0.7068(10) 1.0995(12) 0.1933(8) 0.043(3) Uani 0.643(8) 1 d DG U P A 1
H43 H 0.732710 1.037035 0.188592 0.052 Uiso 0.643(8) 1 calc R U P A 1
C44 C 0.6790(9) 1.1524(14) 0.1383(6) 0.042(3) Uani 0.643(8) 1 d DG U P A 1
H44 H 0.686389 1.125247 0.096687 0.050 Uiso 0.643(8) 1 calc R U P A 1
C45 C 0.6403(10) 1.2457(13) 0.1453(6) 0.046(3) Uani 0.643(8) 1 d DG U P A 1
H45 H 0.621746 1.281102 0.108507 0.056 Uiso 0.643(8) 1 calc R U P A 1
C46 C 0.6293(9) 1.2863(10) 0.2075(7) 0.040(3) Uani 0.643(8) 1 d DG U P A 1
H46 H 0.603422 1.348747 0.212231 0.048 Uiso 0.643(8) 1 calc R U P A 1
C47 C 0.6571(6) 1.2334(10) 0.2626(6) 0.039(3) Uani 0.643(8) 1 d DG U P A 1
C48 C 0.6473(8) 1.2729(12) 0.3312(7) 0.038(3) Uani 0.643(8) 1 d D U P A 1
H48A H 0.621638 1.339466 0.328725 0.046 Uiso 0.643(8) 1 calc R U P A 1
H48B H 0.611818 1.227076 0.353981 0.046 Uiso 0.643(8) 1 calc R U P A 1
C49 C 0.7399(8) 1.2067(9) 0.4104(9) 0.035(3) Uani 0.643(8) 1 d D U P A 1
C50 C 0.7732(8) 1.3702(9) 0.3549(6) 0.046(2) Uani 0.643(8) 1 d D U P A 1
C51 C 0.8424(11) 1.3240(17) 0.3170(9) 0.060(4) Uani 0.643(8) 1 d D U P A 1
H51A H 0.865706 1.374998 0.288625 0.071 Uiso 0.643(8) 1 calc R U P A 1
H51B H 0.824015 1.266779 0.290277 0.071 Uiso 0.643(8) 1 calc R U P A 1
C52 C 0.9043(10) 1.2873(15) 0.3697(7) 0.064(3) Uani 0.643(8) 1 d D U P A 1
H52A H 0.916714 1.215314 0.363942 0.077 Uiso 0.643(8) 1 calc R U P A 1
H52B H 0.953181 1.326709 0.367352 0.077 Uiso 0.643(8) 1 calc R U P A 1
C53 C 0.8634(8) 1.3054(10) 0.4359(7) 0.056(3) Uani 0.643(8) 1 d D U P A 1
H53 H 0.901416 1.315001 0.472556 0.067 Uiso 0.643(8) 1 calc R U P A 1
C54 C 0.8127(8) 1.4010(10) 0.4215(7) 0.053(3) Uani 0.643(8) 1 d D U P A 1
C55 C 0.7322(11) 1.4562(12) 0.3171(8) 0.066(4) Uani 0.643(8) 1 d D U P A 1
H55A H 0.769822 1.510020 0.309305 0.098 Uiso 0.643(8) 1 calc R U P A 1
H55B H 0.711884 1.430404 0.276001 0.098 Uiso 0.643(8) 1 calc R U P A 1
H55C H 0.689032 1.482554 0.342197 0.098 Uiso 0.643(8) 1 calc R U P A 1
C56 C 0.8706(13) 1.4931(14) 0.4133(11) 0.081(6) Uani 0.643(8) 1 d D U P A 1
H56A H 0.840360 1.554105 0.404222 0.122 Uiso 0.643(8) 1 calc R U P A 1
H56B H 0.901510 1.502270 0.453023 0.122 Uiso 0.643(8) 1 calc R U P A 1
H56C H 0.905526 1.479693 0.377713 0.122 Uiso 0.643(8) 1 calc R U P A 1
C57 C 0.7539(13) 1.4321(14) 0.4756(10) 0.062(5) Uani 0.643(8) 1 d D U P A 1
H57A H 0.725098 1.492319 0.462078 0.093 Uiso 0.643(8) 1 calc R U P A 1
H57B H 0.717007 1.377093 0.482649 0.093 Uiso 0.643(8) 1 calc R U P A 1
H57C H 0.783063 1.446027 0.515602 0.093 Uiso 0.643(8) 1 calc R U P A 1
C58 C 0.8349(11) 1.1464(11) 0.4927(7) 0.051(3) Uani 0.643(8) 1 d D U P A 1
H58A H 0.891196 1.134528 0.485890 0.062 Uiso 0.643(8) 1 calc R U P A 1
H58B H 0.807342 1.082629 0.483073 0.062 Uiso 0.643(8) 1 calc R U P A 1
N10 N 0.7201(7) 1.2829(9) 0.3696(7) 0.035(2) Uani 0.643(8) 1 d D U P A 1
N11 N 0.8080(8) 1.2211(10) 0.4463(8) 0.045(3) Uani 0.643(8) 1 d D U P A 1
N12 N 0.7476(8) 1.2005(10) 0.5778(7) 0.059(3) Uani 0.643(8) 1 d DG U P A 1
C59 C 0.8245(9) 1.1699(8) 0.5632(5) 0.054(3) Uani 0.643(8) 1 d DG U P A 1
C60 C 0.8826(7) 1.1639(11) 0.6126(7) 0.063(4) Uani 0.643(8) 1 d DG U P A 1
H60 H 0.934070 1.143456 0.602781 0.076 Uiso 0.643(8) 1 calc R U P A 1
C61 C 0.8638(9) 1.1884(13) 0.6767(6) 0.069(4) Uani 0.643(8) 1 d DG U P A 1
H61 H 0.902692 1.184377 0.709802 0.083 Uiso 0.643(8) 1 calc R U P A 1
C62 C 0.7869(10) 1.2190(12) 0.6914(6) 0.069(4) Uani 0.643(8) 1 d DG U P A 1
H62 H 0.774316 1.235361 0.734307 0.083 Uiso 0.643(8) 1 calc R U P A 1
C63 C 0.7288(8) 1.2250(12) 0.6420(8) 0.064(4) Uani 0.643(8) 1 d DG U P A 1
H63 H 0.677319 1.245425 0.651792 0.077 Uiso 0.643(8) 1 calc R U P A 1
C64 C 0.8609(11) 0.8853(15) 0.5753(8) 0.045(3) Uani 0.535(8) 1 d DG U P A 1
H64 H 0.901626 0.869359 0.546822 0.054 Uiso 0.535(8) 1 calc R U P A 1
C65 C 0.8753(10) 0.8843(14) 0.6426(8) 0.051(4) Uani 0.535(8) 1 d DG U P A 1
H65 H 0.925751 0.867675 0.659199 0.062 Uiso 0.535(8) 1 calc R U P A 1
C66 C 0.8144(11) 0.9080(16) 0.6851(7) 0.050(4) Uani 0.535(8) 1 d DG U P A 1
H66 H 0.824120 0.907350 0.730150 0.061 Uiso 0.535(8) 1 calc R U P A 1
C67 C 0.7391(10) 0.933(2) 0.6603(9) 0.045(3) Uani 0.535(8) 1 d DG U P A 1
H67 H 0.698363 0.948709 0.688724 0.054 Uiso 0.535(8) 1 calc R U P A 1
C68 C 0.7246(11) 0.934(3) 0.5930(10) 0.039(3) Uani 0.535(8) 1 d DG U P A 1
N13 N 0.7855(13) 0.910(2) 0.5504(7) 0.046(3) Uani 0.535(8) 1 d DG U P A 1
C69 C 0.6451(15) 0.960(2) 0.5586(11) 0.034(3) Uani 0.535(8) 1 d D U P A 1
H69A H 0.603342 0.955815 0.590625 0.041 Uiso 0.535(8) 1 calc R U P A 1
H69B H 0.647394 1.030540 0.543734 0.041 Uiso 0.535(8) 1 calc R U P A 1
C70 C 0.623(2) 0.9385(15) 0.4426(9) 0.037(3) Uani 0.535(8) 1 d D U P A 1
C71 C 0.6031(8) 0.7860(11) 0.5128(6) 0.039(3) Uani 0.535(8) 1 d D U P A 1
C72 C 0.6685(10) 0.7180(13) 0.4846(8) 0.046(3) Uani 0.535(8) 1 d D U P A 1
H72A H 0.669850 0.651882 0.506322 0.056 Uiso 0.535(8) 1 calc R U P A 1
H72B H 0.720256 0.750240 0.489860 0.056 Uiso 0.535(8) 1 calc R U P A 1
C73 C 0.6459(10) 0.7055(14) 0.4110(8) 0.049(4) Uani 0.535(8) 1 d D U P A 1
H73A H 0.688578 0.729196 0.383546 0.058 Uiso 0.535(8) 1 calc R U P A 1
H73B H 0.634128 0.634511 0.400522 0.058 Uiso 0.535(8) 1 calc R U P A 1
C74 C 0.5716(8) 0.7728(10) 0.4023(7) 0.044(3) Uani 0.535(8) 1 d D U P A 1
H74 H 0.537325 0.749318 0.365747 0.052 Uiso 0.535(8) 1 calc R U P A 1
C75 C 0.5295(7) 0.7654(10) 0.4680(7) 0.042(3) Uani 0.535(8) 1 d D U P A 1
C76 C 0.5870(13) 0.7668(17) 0.5860(7) 0.058(5) Uani 0.535(8) 1 d D U P A 1
H76A H 0.574585 0.695729 0.592506 0.087 Uiso 0.535(8) 1 calc R U P A 1
H76B H 0.633538 0.784470 0.611798 0.087 Uiso 0.535(8) 1 calc R U P A 1
H76C H 0.542908 0.808173 0.599284 0.087 Uiso 0.535(8) 1 calc R U P A 1
C77 C 0.4967(13) 0.6559(12) 0.4767(12) 0.061(5) Uani 0.535(8) 1 d D U P A 1
H77A H 0.470305 0.651201 0.517856 0.092 Uiso 0.535(8) 1 calc R U P A 1
H77B H 0.459528 0.640653 0.441650 0.092 Uiso 0.535(8) 1 calc R U P A 1
H77C H 0.539946 0.607786 0.476080 0.092 Uiso 0.535(8) 1 calc R U P A 1
C78 C 0.4613(11) 0.8417(18) 0.4804(12) 0.052(5) Uani 0.535(8) 1 d D U P A 1
H78A H 0.439966 0.829263 0.522931 0.079 Uiso 0.535(8) 1 calc R U P A 1
H78B H 0.481424 0.910430 0.478447 0.079 Uiso 0.535(8) 1 calc R U P A 1
H78C H 0.420056 0.832738 0.447546 0.079 Uiso 0.535(8) 1 calc R U P A 1
C79 C 0.5979(10) 0.9163(16) 0.3238(7) 0.058(4) Uani 0.535(8) 1 d D U P A 1
H79A H 0.607751 0.862190 0.292440 0.070 Uiso 0.535(8) 1 calc R U P A 1
H79B H 0.636055 0.971167 0.317756 0.070 Uiso 0.535(8) 1 calc R U P A 1
N14 N 0.6223(15) 0.8958(13) 0.5028(8) 0.034(3) Uani 0.535(8) 1 d D U P A 1
N15 N 0.6009(10) 0.8772(11) 0.3918(7) 0.045(3) Uani 0.535(8) 1 d D U P A 1
C80 C 0.5146(9) 0.9544(12) 0.3182(7) 0.110(4) Uani 0.535(8) 1 d DG U P A 1
C81 C 0.4877(12) 1.0213(16) 0.2695(8) 0.135(5) Uani 0.535(8) 1 d DG U P A 1
H81 H 0.522600 1.044718 0.238077 0.162 Uiso 0.535(8) 1 calc R U P A 1
C82 C 0.4087(14) 1.0532(19) 0.2679(9) 0.141(5) Uani 0.535(8) 1 d DG U P A 1
H82 H 0.390693 1.097999 0.235338 0.169 Uiso 0.535(8) 1 calc R U P A 1
C83 C 0.3565(10) 1.018(2) 0.3149(9) 0.146(6) Uani 0.535(8) 1 d DG U P A 1
H83 H 0.303650 1.039605 0.313818 0.175 Uiso 0.535(8) 1 calc R U P A 1
C84 C 0.3834(9) 0.951(2) 0.3636(9) 0.146(6) Uani 0.535(8) 1 d DG U P A 1
H84 H 0.348513 0.927928 0.395037 0.176 Uiso 0.535(8) 1 calc R U P A 1
N16 N 0.4624(10) 0.9194(16) 0.3652(8) 0.132(5) Uani 0.535(8) 1 d DG U P A 1
N9A N 0.7463(16) 1.230(3) 0.5794(14) 0.058(4) Uani 0.357(8) 1 d D U P A 2
C43A C 0.7361(18) 1.253(3) 0.6448(16) 0.065(4) Uani 0.357(8) 1 d D U P A 2
H43A H 0.686083 1.270927 0.659658 0.077 Uiso 0.357(8) 1 calc R U P A 2
C44A C 0.8007(19) 1.248(4) 0.6879(14) 0.069(4) Uani 0.357(8) 1 d D U P A 2
H44A H 0.793269 1.258719 0.732345 0.083 Uiso 0.357(8) 1 calc R U P A 2
C45A C 0.8767(18) 1.226(3) 0.6654(13) 0.069(4) Uani 0.357(8) 1 d D U P A 2
H45A H 0.920528 1.231081 0.693980 0.083 Uiso 0.357(8) 1 calc R U P A 2
C46A C 0.8872(16) 1.198(3) 0.6007(13) 0.062(4) Uani 0.357(8) 1 d D U P A 2
H46A H 0.937121 1.179710 0.585646 0.074 Uiso 0.357(8) 1 calc R U P A 2
C47A C 0.8206(17) 1.199(3) 0.5591(11) 0.052(3) Uani 0.357(8) 1 d D U P A 2
C48A C 0.8293(19) 1.178(2) 0.4875(11) 0.050(4) Uani 0.357(8) 1 d D U P A 2
H48C H 0.885884 1.177006 0.478790 0.060 Uiso 0.357(8) 1 calc R U P A 2
H48D H 0.809050 1.109861 0.478920 0.060 Uiso 0.357(8) 1 calc R U P A 2
C49A C 0.7243(14) 1.2179(16) 0.4120(16) 0.032(4) Uani 0.357(8) 1 d D U P A 2
C50A C 0.8288(12) 1.3491(16) 0.4321(10) 0.052(3) Uani 0.357(8) 1 d D U P A 2
C51A C 0.7705(17) 1.419(2) 0.4670(13) 0.049(4) Uani 0.357(8) 1 d D U P A 2
H51C H 0.797780 1.479441 0.484015 0.059 Uiso 0.357(8) 1 calc R U P A 2
H51D H 0.746315 1.383402 0.503206 0.059 Uiso 0.357(8) 1 calc R U P A 2
C52A C 0.7059(14) 1.4501(19) 0.4146(11) 0.052(4) Uani 0.357(8) 1 d D U P A 2
H52C H 0.652893 1.435788 0.430157 0.062 Uiso 0.357(8) 1 calc R U P A 2
H52D H 0.709663 1.522502 0.404240 0.062 Uiso 0.357(8) 1 calc R U P A 2
C53A C 0.7244(12) 1.3835(14) 0.3536(10) 0.047(3) Uani 0.357(8) 1 d D U P A 2
H53A H 0.704926 1.413457 0.312259 0.057 Uiso 0.357(8) 1 calc R U P A 2
C54A C 0.8152(12) 1.3750(16) 0.3585(10) 0.055(3) Uani 0.357(8) 1 d D U P A 2
C55A C 0.9129(13) 1.355(2) 0.4594(15) 0.066(7) Uani 0.357(8) 1 d D U P A 2
H55D H 0.933487 1.422958 0.452636 0.099 Uiso 0.357(8) 1 calc R U P A 2
H55E H 0.912997 1.340395 0.505472 0.099 Uiso 0.357(8) 1 calc R U P A 2
H55F H 0.945633 1.306290 0.437461 0.099 Uiso 0.357(8) 1 calc R U P A 2
C56A C 0.8500(19) 1.4829(19) 0.3419(15) 0.072(7) Uani 0.357(8) 1 d D U P A 2
H56D H 0.907155 1.480233 0.344515 0.108 Uiso 0.357(8) 1 calc R U P A 2
H56E H 0.833203 1.502214 0.298384 0.108 Uiso 0.357(8) 1 calc R U P A 2
H56F H 0.831035 1.532356 0.372689 0.108 Uiso 0.357(8) 1 calc R U P A 2
C57A C 0.856(2) 1.298(3) 0.3122(16) 0.065(7) Uani 0.357(8) 1 d D U P A 2
H57D H 0.912792 1.300021 0.319939 0.098 Uiso 0.357(8) 1 calc R U P A 2
H57E H 0.836753 1.230271 0.320393 0.098 Uiso 0.357(8) 1 calc R U P A 2
H57F H 0.844411 1.316539 0.267433 0.098 Uiso 0.357(8) 1 calc R U P A 2
C58A C 0.6232(13) 1.255(2) 0.3278(11) 0.034(3) Uani 0.357(8) 1 d D U P A 2
H58C H 0.588170 1.313749 0.325302 0.041 Uiso 0.357(8) 1 calc R U P A 2
H58D H 0.594837 1.200579 0.350183 0.041 Uiso 0.357(8) 1 calc R U P A 2
N10A N 0.7925(13) 1.2454(16) 0.4408(12) 0.046(3) Uani 0.357(8) 1 d D U P A 2
N11A N 0.6921(12) 1.2813(15) 0.3664(11) 0.036(3) Uani 0.357(8) 1 d D U P A 2
N12A N 0.7022(19) 1.150(3) 0.2598(14) 0.046(4) Uani 0.357(8) 1 d D U P A 2
C59A C 0.6397(17) 1.220(2) 0.2597(11) 0.041(3) Uani 0.357(8) 1 d D U P A 2
C60A C 0.614(2) 1.271(2) 0.2032(13) 0.038(4) Uani 0.357(8) 1 d D U P A 2
H60A H 0.581282 1.327670 0.205854 0.046 Uiso 0.357(8) 1 calc R U P A 2
C61A C 0.639(2) 1.235(3) 0.1425(12) 0.044(4) Uani 0.357(8) 1 d D U P A 2
H61A H 0.618176 1.263175 0.103906 0.052 Uiso 0.357(8) 1 calc R U P A 2
C62A C 0.696(2) 1.158(3) 0.1407(14) 0.042(4) Uani 0.357(8) 1 d D U P A 2
H62A H 0.716989 1.137677 0.101097 0.051 Uiso 0.357(8) 1 calc R U P A 2
C63A C 0.720(2) 1.111(3) 0.1990(16) 0.040(4) Uani 0.357(8) 1 d D U P A 2
H63A H 0.749692 1.051337 0.196855 0.048 Uiso 0.357(8) 1 calc R U P A 2
C64A C 0.3577(16) 1.045(3) 0.3448(16) 0.144(6) Uani 0.465(8) 1 d D U P A 2
H64A H 0.310965 1.022112 0.363798 0.173 Uiso 0.465(8) 1 calc R U P A 2
C65A C 0.3611(19) 1.138(3) 0.3111(17) 0.146(6) Uani 0.465(8) 1 d D U P A 2
H65A H 0.316486 1.179618 0.306904 0.175 Uiso 0.465(8) 1 calc R U P A 2
C66A C 0.433(2) 1.166(2) 0.2842(17) 0.145(7) Uani 0.465(8) 1 d D U P A 2
H66A H 0.435938 1.227253 0.261384 0.174 Uiso 0.465(8) 1 calc R U P A 2
C67A C 0.5008(18) 1.105(2) 0.2900(16) 0.136(6) Uani 0.465(8) 1 d D U P A 2
H67A H 0.548083 1.126425 0.271658 0.163 Uiso 0.465(8) 1 calc R U P A 2
C68A C 0.4985(15) 1.013(2) 0.3226(15) 0.118(5) Uani 0.465(8) 1 d D U P A 2
N13A N 0.4272(17) 0.987(2) 0.3488(14) 0.131(5) Uani 0.465(8) 1 d D U P A 2
C69A C 0.5675(17) 0.937(2) 0.3363(11) 0.079(4) Uani 0.465(8) 1 d D U P A 2
H69C H 0.562538 0.880489 0.305379 0.095 Uiso 0.465(8) 1 calc R U P A 2
H69D H 0.617433 0.971239 0.328026 0.095 Uiso 0.465(8) 1 calc R U P A 2
C70A C 0.615(2) 0.9451(19) 0.4488(12) 0.037(3) Uani 0.465(8) 1 d D U P A 2
C71A C 0.5269(10) 0.7996(12) 0.4210(8) 0.049(3) Uani 0.465(8) 1 d D U P A 2
C72A C 0.4567(12) 0.826(2) 0.4651(10) 0.050(4) Uani 0.465(8) 1 d D U P A 2
H72C H 0.414584 0.775724 0.460324 0.060 Uiso 0.465(8) 1 calc R U P A 2
H72D H 0.435115 0.893173 0.453910 0.060 Uiso 0.465(8) 1 calc R U P A 2
C73A C 0.4912(11) 0.826(2) 0.5359(9) 0.055(4) Uani 0.465(8) 1 d D U P A 2
H73C H 0.481950 0.891440 0.557257 0.066 Uiso 0.465(8) 1 calc R U P A 2
H73D H 0.467786 0.771979 0.561665 0.066 Uiso 0.465(8) 1 calc R U P A 2
C74A C 0.5803(11) 0.8077(14) 0.5268(9) 0.046(3) Uani 0.465(8) 1 d D U P A 2
H74A H 0.605233 0.775651 0.565570 0.055 Uiso 0.465(8) 1 calc R U P A 2
C75A C 0.5841(9) 0.7384(12) 0.4665(8) 0.047(3) Uani 0.465(8) 1 d D U P A 2
C76A C 0.5011(14) 0.7418(17) 0.3577(10) 0.063(6) Uani 0.465(8) 1 d D U P A 2
H76D H 0.472220 0.681062 0.369066 0.094 Uiso 0.465(8) 1 calc R U P A 2
H76E H 0.467500 0.785403 0.331091 0.094 Uiso 0.465(8) 1 calc R U P A 2
H76F H 0.547429 0.723221 0.333674 0.094 Uiso 0.465(8) 1 calc R U P A 2
C77A C 0.5514(16) 0.6314(14) 0.4837(14) 0.064(6) Uani 0.465(8) 1 d D U P A 2
H77D H 0.553775 0.587673 0.445982 0.096 Uiso 0.465(8) 1 calc R U P A 2
H77E H 0.583031 0.602322 0.518866 0.096 Uiso 0.465(8) 1 calc R U P A 2
H77F H 0.497148 0.637501 0.497099 0.096 Uiso 0.465(8) 1 calc R U P A 2
C78A C 0.6682(10) 0.7262(18) 0.4393(12) 0.047(5) Uani 0.465(8) 1 d D U P A 2
H78D H 0.666079 0.681974 0.401730 0.071 Uiso 0.465(8) 1 calc R U P A 2
H78E H 0.688195 0.792149 0.426794 0.071 Uiso 0.465(8) 1 calc R U P A 2
H78F H 0.702799 0.696974 0.472380 0.071 Uiso 0.465(8) 1 calc R U P A 2
C79A C 0.6500(16) 0.968(2) 0.5644(12) 0.034(3) Uani 0.465(8) 1 d D U P A 2
H79C H 0.612963 0.965253 0.600148 0.041 Uiso 0.465(8) 1 calc R U P A 2
H79D H 0.654419 1.038628 0.550300 0.041 Uiso 0.465(8) 1 calc R U P A 2
N14A N 0.5717(12) 0.8939(14) 0.4026(9) 0.048(3) Uani 0.465(8) 1 d D U P A 2
N15A N 0.6198(17) 0.9051(16) 0.5098(9) 0.035(3) Uani 0.465(8) 1 d D U P A 2
C80A C 0.7290(13) 0.930(3) 0.5874(12) 0.036(3) Uani 0.465(8) 1 d D U P A 2
C81A C 0.7468(14) 0.941(3) 0.6543(11) 0.044(3) Uani 0.465(8) 1 d D U P A 2
H81A H 0.705571 0.952878 0.683155 0.053 Uiso 0.465(8) 1 calc R U P A 2
C82A C 0.8243(14) 0.935(2) 0.6785(10) 0.050(4) Uani 0.465(8) 1 d D U P A 2
H82A H 0.836078 0.943976 0.722917 0.060 Uiso 0.465(8) 1 calc R U P A 2
C83A C 0.8838(13) 0.916(2) 0.6338(11) 0.050(4) Uani 0.465(8) 1 d D U P A 2
H83A H 0.935476 0.901974 0.648361 0.060 Uiso 0.465(8) 1 calc R U P A 2
C84A C 0.8656(14) 0.919(2) 0.5679(11) 0.050(4) Uani 0.465(8) 1 d D U P A 2
H84A H 0.907030 0.924507 0.538542 0.060 Uiso 0.465(8) 1 calc R U P A 2
N16A N 0.7883(15) 0.914(3) 0.5432(11) 0.048(3) Uani 0.465(8) 1 d D U P A 2
F1 F 0.9671(10) 0.0859(12) 0.8085(7) 0.168(6) Uani 1 1 d . U . . .
F2 F 1.0704(8) 0.0039(14) 0.8246(7) 0.179(7) Uani 1 1 d . U . . .
F3 F 1.0180(8) 0.0276(11) 0.7249(5) 0.127(4) Uani 1 1 d . U . . .
F4 F 0.9613(9) -0.0770(8) 0.7986(7) 0.174(7) Uani 1 1 d . U . . .
F5 F 0.4377(8) 0.5802(14) 0.2947(5) 0.159(6) Uani 1 1 d . U . . .
F6 F 0.5427(7) 0.5028(8) 0.3353(7) 0.151(6) Uani 1 1 d . U . . .
F7 F 0.5222(6) 0.5145(8) 0.2220(6) 0.121(4) Uani 1 1 d . . . . .
F8 F 0.4505(8) 0.4234(14) 0.2857(5) 0.156(7) Uani 1 1 d . . . . .
B1 B 1.0066(9) 0.0033(13) 0.7879(8) 0.062(4) Uani 1 1 d . . . . .
B2 B 0.4904(8) 0.5130(15) 0.2849(9) 0.069(4) Uani 1 1 d . . . . .
O1 O 0.553(2) 0.390(3) 0.9621(16) 0.34(2) Uani 1 1 d D U . . .
C85 C 0.5728(12) 0.4584(18) 0.9250(9) 0.156(10) Uani 1 1 d D U . . .
C86 C 0.6597(10) 0.446(3) 0.9154(12) 0.150(10) Uani 1 1 d D U . . .
H86A H 0.678123 0.498290 0.886402 0.225 Uiso 1 1 calc R U . . .
H86B H 0.687363 0.451522 0.956924 0.225 Uiso 1 1 calc R U . . .
H86C H 0.669755 0.379752 0.896721 0.225 Uiso 1 1 calc R U . . .
C87 C 0.5303(15) 0.544(2) 0.8911(10) 0.224(16) Uani 1 1 d D U . . .
H87A H 0.567275 0.581882 0.865535 0.336 Uiso 1 1 calc R U . . .
H87B H 0.489156 0.516019 0.862735 0.336 Uiso 1 1 calc R U . . .
H87C H 0.506888 0.587732 0.922943 0.336 Uiso 1 1 calc R U . . .
O2 O 0.9588(11) 0.6375(15) 0.5251(10) 0.175(8) Uani 1 1 d D U . . .
C88 C 0.9255(12) 0.5935(15) 0.5708(8) 0.136(8) Uani 1 1 d D U . . .
C89 C 0.8429(13) 0.620(2) 0.5922(13) 0.178(13) Uani 1 1 d D U . . .
H89A H 0.828572 0.577330 0.628187 0.266 Uiso 1 1 calc R U . . .
H89B H 0.841583 0.690864 0.605678 0.266 Uiso 1 1 calc R U . . .
H89C H 0.805761 0.610205 0.556304 0.266 Uiso 1 1 calc R U . . .
C90 C 0.9663(16) 0.509(2) 0.6083(14) 0.211(15) Uani 1 1 d D U . . .
H90A H 0.931684 0.484166 0.641667 0.317 Uiso 1 1 calc R U . . .
H90B H 0.978611 0.453957 0.578957 0.317 Uiso 1 1 calc R U . . .
H90C H 1.014594 0.534466 0.628355 0.317 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C1 C6 1.441(11) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.3900 . ?
C5 H5 0.9300 . ?
N2 C7 1.336(10) . ?
N2 C6 1.456(11) . ?
N2 C8 1.507(10) . ?
N3 C7 1.347(10) . ?
N3 C16 1.456(10) . ?
N3 C11 1.532(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 Au1 2.038(8) . ?
C8 C9 1.515(13) . ?
C8 C12 1.532(13) . ?
C8 H8 0.9800 . ?
C9 C10 1.563(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.548(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.519(13) . ?
C11 C12 1.546(12) . ?
C12 C14 1.523(12) . ?
C12 C15 1.545(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.470(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.3900 . ?
C17 N4 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 N4 1.3900 . ?
C21 H21 0.9300 . ?
N5 C26 1.317(15) . ?
N5 C22 1.332(16) . ?
N6 C28 1.364(11) . ?
N6 C27 1.456(12) . ?
N6 C29 1.535(11) . ?
N7 C28 1.361(11) . ?
N7 C37 1.456(12) . ?
N7 C32 1.459(11) . ?
N8 C38 1.346(12) . ?
N8 C42 1.346(12) . ?
C22 C23 1.31(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.561(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 Au1 2.023(8) . ?
C29 C34 1.486(15) . ?
C29 C33 1.546(14) . ?
C29 C30 1.551(14) . ?
C30 C31 1.517(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.523(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.538(15) . ?
C32 H32 0.9800 . ?
C33 C35 1.533(12) . ?
C33 C36 1.543(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.496(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.400(12) . ?
C39 C40 1.375(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(15) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Au2 C49A 2.034(16) . ?
Au2 C70 2.047(12) . ?
Au2 C49 2.047(11) . ?
Au2 C70A 2.051(14) . ?
N9 C43 1.3900 . ?
N9 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.504(11) . ?
C48 N10 1.443(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N10 1.335(11) . ?
C49 N11 1.357(12) . ?
C50 N10 1.480(11) . ?
C50 C55 1.518(12) . ?
C50 C51 1.533(13) . ?
C50 C54 1.552(12) . ?
C51 C52 1.556(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.546(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 N11 1.459(12) . ?
C53 C54 1.534(12) . ?
C53 H53 0.9800 . ?
C54 C57 1.552(12) . ?
C54 C56 1.556(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 N11 1.426(12) . ?
C58 C59 1.484(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
N12 C59 1.3900 . ?
N12 C63 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 N13 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 N13 1.3900 . ?
C68 C69 1.53(2) . ?
C69 N14 1.457(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 N14 1.350(12) . ?
C70 N15 1.352(12) . ?
C71 N14 1.483(12) . ?
C71 C72 1.533(12) . ?
C71 C75 1.545(12) . ?
C71 C76 1.546(12) . ?
C72 C73 1.548(13) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.533(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 N15 1.467(12) . ?
C74 C75 1.532(12) . ?
C74 H74 0.9800 . ?
C75 C78 1.541(12) . ?
C75 C77 1.543(12) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 N15 1.477(12) . ?
C79 C80 1.486(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.3900 . ?
C80 N16 1.3900 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 N16 1.3900 . ?
C84 H84 0.9300 . ?
N9A C43A 1.380(13) . ?
N9A C47A 1.383(13) . ?
C43A C44A 1.383(13) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.393(13) . ?
C44A H44A 0.9300 . ?
C45A C46A 1.386(13) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.390(13) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.495(16) . ?
C48A N10A 1.426(16) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A N10A 1.325(16) . ?
C49A N11A 1.349(17) . ?
C50A N10A 1.496(16) . ?
C50A C55A 1.508(17) . ?
C50A C51A 1.527(18) . ?
C50A C54A 1.551(17) . ?
C51A C52A 1.559(19) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C52A C53A 1.554(17) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A N11A 1.465(16) . ?
C53A C54A 1.529(17) . ?
C53A H53A 0.9800 . ?
C54A C57A 1.549(17) . ?
C54A C56A 1.563(17) . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C58A N11A 1.428(16) . ?
C58A C59A 1.495(16) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
N12A C63A 1.379(13) . ?
N12A C59A 1.387(13) . ?
C59A C60A 1.390(13) . ?
C60A C61A 1.394(13) . ?
C60A H60A 0.9300 . ?
C61A C62A 1.386(13) . ?
C61A H61A 0.9300 . ?
C62A C63A 1.389(13) . ?
C62A H62A 0.9300 . ?
C63A H63A 0.9300 . ?
C64A N13A 1.388(13) . ?
C64A C65A 1.399(14) . ?
C64A H64A 0.9300 . ?
C65A C66A 1.384(14) . ?
C65A H65A 0.9300 . ?
C66A C67A 1.392(13) . ?
C66A H66A 0.9300 . ?
C67A C68A 1.371(13) . ?
C67A H67A 0.9300 . ?
C68A N13A 1.364(13) . ?
C68A C69A 1.55(2) . ?
C69A N14A 1.463(17) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A N15A 1.351(16) . ?
C70A N14A 1.353(16) . ?
C71A N14A 1.494(16) . ?
C71A C72A 1.539(17) . ?
C71A C75A 1.544(16) . ?
C71A C76A 1.550(16) . ?
C72A C73A 1.544(17) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C73A C74A 1.530(17) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C74A N15A 1.477(16) . ?
C74A C75A 1.530(16) . ?
C74A H74A 0.9800 . ?
C75A C78A 1.535(16) . ?
C75A C77A 1.544(16) . ?
C76A H76D 0.9600 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9600 . ?
C77A H77D 0.9600 . ?
C77A H77E 0.9600 . ?
C77A H77F 0.9600 . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79A N15A 1.464(16) . ?
C79A C80A 1.479(16) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C80A N16A 1.375(12) . ?
C80A C81A 1.399(12) . ?
C81A C82A 1.383(13) . ?
C81A H81A 0.9300 . ?
C82A C83A 1.391(13) . ?
C82A H82A 0.9300 . ?
C83A C84A 1.373(13) . ?
C83A H83A 0.9300 . ?
C84A N16A 1.383(13) . ?
C84A H84A 0.9300 . ?
F1 B1 1.34(2) . ?
F2 B1 1.293(17) . ?
F3 B1 1.342(19) . ?
F4 B1 1.315(19) . ?
F5 B2 1.27(2) . ?
F6 B2 1.345(18) . ?
F7 B2 1.40(2) . ?
F8 B2 1.35(2) . ?
O1 C85 1.224(14) . ?
C85 C87 1.483(14) . ?
C85 C86 1.485(13) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
O2 C88 1.239(13) . ?
C88 C90 1.500(13) . ?
C88 C89 1.504(13) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 120.0 . . ?
C2 C1 C6 113.6(6) . . ?
N1 C1 C6 126.1(6) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 N1 C1 120.0 . . ?
C7 N2 C6 122.1(7) . . ?
C7 N2 C8 120.7(7) . . ?
C6 N2 C8 117.2(7) . . ?
C7 N3 C16 119.3(7) . . ?
C7 N3 C11 123.1(7) . . ?
C16 N3 C11 117.3(7) . . ?
C1 C6 N2 113.4(8) . . ?
C1 C6 H6A 108.9 . . ?
N2 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
N2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 N3 117.2(7) . . ?
N2 C7 Au1 121.6(6) . . ?
N3 C7 Au1 121.1(6) . . ?
N2 C8 C9 110.5(8) . . ?
N2 C8 C12 106.9(7) . . ?
C9 C8 C12 105.3(8) . . ?
N2 C8 H8 111.3 . . ?
C9 C8 H8 111.3 . . ?
C12 C8 H8 111.3 . . ?
C8 C9 C10 105.1(8) . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C11 C10 C9 103.7(7) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C13 C11 N3 114.8(7) . . ?
C13 C11 C12 112.9(8) . . ?
N3 C11 C12 106.0(7) . . ?
C13 C11 C10 111.6(8) . . ?
N3 C11 C10 106.8(7) . . ?
C12 C11 C10 103.8(7) . . ?
C14 C12 C8 115.9(8) . . ?
C14 C12 C15 107.2(8) . . ?
C8 C12 C15 107.9(8) . . ?
C14 C12 C11 116.1(8) . . ?
C8 C12 C11 98.2(7) . . ?
C15 C12 C11 111.3(8) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 117.1(7) . . ?
N3 C16 H16A 108.0 . . ?
C17 C16 H16A 108.0 . . ?
N3 C16 H16B 108.0 . . ?
C17 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 N4 120.0 . . ?
C18 C17 C16 122.8(5) . . ?
N4 C17 C16 117.2(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N4 C21 C20 120.0 . . ?
N4 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 N4 C17 120.0 . . ?
C26 N5 C22 116.1(11) . . ?
C28 N6 C27 118.6(7) . . ?
C28 N6 C29 122.8(8) . . ?
C27 N6 C29 118.1(7) . . ?
C28 N7 C37 120.1(7) . . ?
C28 N7 C32 121.6(8) . . ?
C37 N7 C32 117.7(7) . . ?
C38 N8 C42 116.6(8) . . ?
C23 C22 N5 125.3(16) . . ?
C23 C22 H22 117.3 . . ?
N5 C22 H22 117.3 . . ?
C22 C23 C24 117.9(16) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C25 119.9(14) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 115.1(15) . . ?
C26 C25 H25 122.4 . . ?
C24 C25 H25 122.4 . . ?
N5 C26 C25 125.5(13) . . ?
N5 C26 C27 117.3(9) . . ?
C25 C26 C27 117.2(12) . . ?
N6 C27 C26 115.5(8) . . ?
N6 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
N6 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
N7 C28 N6 116.0(7) . . ?
N7 C28 Au1 122.2(6) . . ?
N6 C28 Au1 121.6(6) . . ?
C34 C29 N6 113.6(9) . . ?
C34 C29 C33 114.6(8) . . ?
N6 C29 C33 105.7(7) . . ?
C34 C29 C30 113.0(8) . . ?
N6 C29 C30 105.5(8) . . ?
C33 C29 C30 103.5(9) . . ?
C31 C30 C29 105.2(8) . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C30 C31 C32 105.6(8) . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
N7 C32 C31 110.4(8) . . ?
N7 C32 C33 107.8(7) . . ?
C31 C32 C33 104.5(8) . . ?
N7 C32 H32 111.3 . . ?
C31 C32 H32 111.3 . . ?
C33 C32 H32 111.3 . . ?
C35 C33 C32 115.5(8) . . ?
C35 C33 C36 107.0(7) . . ?
C32 C33 C36 109.4(9) . . ?
C35 C33 C29 116.2(8) . . ?
C32 C33 C29 98.3(7) . . ?
C36 C33 C29 110.2(8) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
N7 C37 C38 111.2(7) . . ?
N7 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N7 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N8 C38 C39 122.4(9) . . ?
N8 C38 C37 115.2(8) . . ?
C39 C38 C37 122.4(8) . . ?
C40 C39 C38 119.6(9) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 118.7(9) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 117.9(9) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
N8 C42 C41 124.8(9) . . ?
N8 C42 H42 117.6 . . ?
C41 C42 H42 117.6 . . ?
C28 Au1 C7 178.9(3) . . ?
C70 Au2 C49 169.3(11) . . ?
C49A Au2 C70A 176.7(15) . . ?
C43 N9 C47 120.0 . . ?
C44 C43 N9 120.0 . . ?
C44 C43 H43 120.0 . . ?
N9 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 N9 120.0 . . ?
C46 C47 C48 122.7(10) . . ?
N9 C47 C48 117.3(10) . . ?
N10 C48 C47 115.3(10) . . ?
N10 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
N10 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
N10 C49 N11 115.4(10) . . ?
N10 C49 Au2 125.5(10) . . ?
N11 C49 Au2 118.9(9) . . ?
N10 C50 C55 113.8(12) . . ?
N10 C50 C51 105.4(12) . . ?
C55 C50 C51 112.0(13) . . ?
N10 C50 C54 105.7(10) . . ?
C55 C50 C54 115.7(12) . . ?
C51 C50 C54 103.3(12) . . ?
C50 C51 C52 105.9(13) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C53 C52 C51 104.8(12) . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
N11 C53 C54 106.8(11) . . ?
N11 C53 C52 107.9(13) . . ?
C54 C53 C52 102.2(12) . . ?
N11 C53 H53 113.1 . . ?
C54 C53 H53 113.1 . . ?
C52 C53 H53 113.1 . . ?
C53 C54 C50 100.5(11) . . ?
C53 C54 C57 115.8(13) . . ?
C50 C54 C57 115.1(13) . . ?
C53 C54 C56 107.7(13) . . ?
C50 C54 C56 111.2(12) . . ?
C57 C54 C56 106.4(13) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 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 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N11 C58 C59 117.4(12) . . ?
N11 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
N11 C58 H58B 108.0 . . ?
C59 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
C49 N10 C48 117.9(11) . . ?
C49 N10 C50 123.8(10) . . ?
C48 N10 C50 117.8(11) . . ?
C49 N11 C58 120.9(12) . . ?
C49 N11 C53 123.9(12) . . ?
C58 N11 C53 114.7(12) . . ?
C59 N12 C63 120.0 . . ?
N12 C59 C60 120.0 . . ?
N12 C59 C58 113.5(10) . . ?
C60 C59 C58 126.5(10) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 N12 120.0 . . ?
C62 C63 H63 120.0 . . ?
N12 C63 H63 120.0 . . ?
C65 C64 N13 120.0 . . ?
C65 C64 H64 120.0 . . ?
N13 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
N13 C68 C67 120.0 . . ?
N13 C68 C69 114.2(13) . . ?
C67 C68 C69 125.8(13) . . ?
C68 N13 C64 120.0 . . ?
N14 C69 C68 116.1(17) . . ?
N14 C69 H69A 108.3 . . ?
C68 C69 H69A 108.3 . . ?
N14 C69 H69B 108.3 . . ?
C68 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
N14 C70 N15 116.6(11) . . ?
N14 C70 Au2 120.7(12) . . ?
N15 C70 Au2 121.8(11) . . ?
N14 C71 C72 110.4(14) . . ?
N14 C71 C75 105.1(12) . . ?
C72 C71 C75 104.3(10) . . ?
N14 C71 C76 109.4(12) . . ?
C72 C71 C76 114.2(13) . . ?
C75 C71 C76 112.9(12) . . ?
C71 C72 C73 105.3(12) . . ?
C71 C72 H72A 110.7 . . ?
C73 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C74 C73 C72 103.5(12) . . ?
C74 C73 H73A 111.1 . . ?
C72 C73 H73A 111.1 . . ?
C74 C73 H73B 111.1 . . ?
C72 C73 H73B 111.1 . . ?
H73A C73 H73B 109.0 . . ?
N15 C74 C75 110.4(11) . . ?
N15 C74 C73 105.9(13) . . ?
C75 C74 C73 104.6(11) . . ?
N15 C74 H74 111.8 . . ?
C75 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
C74 C75 C78 117.5(13) . . ?
C74 C75 C77 109.4(12) . . ?
C78 C75 C77 108.1(14) . . ?
C74 C75 C71 97.4(9) . . ?
C78 C75 C71 112.2(12) . . ?
C77 C75 C71 112.0(13) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N15 C79 C80 101.6(11) . . ?
N15 C79 H79A 111.5 . . ?
C80 C79 H79A 111.5 . . ?
N15 C79 H79B 111.5 . . ?
C80 C79 H79B 111.5 . . ?
H79A C79 H79B 109.3 . . ?
C70 N14 C69 117.9(16) . . ?
C70 N14 C71 121.9(12) . . ?
C69 N14 C71 120.2(16) . . ?
C70 N15 C74 121.5(12) . . ?
C70 N15 C79 121.2(14) . . ?
C74 N15 C79 117.0(14) . . ?
C81 C80 N16 120.0 . . ?
C81 C80 C79 123.7(7) . . ?
N16 C80 C79 116.3(7) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
N16 C84 C83 120.0 . . ?
N16 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 N16 C80 120.0 . . ?
C43A N9A C47A 119.1(15) . . ?
N9A C43A C44A 119.5(16) . . ?
N9A C43A H43A 120.3 . . ?
C44A C43A H43A 120.3 . . ?
C43A C44A C45A 120.8(16) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C46A C45A C44A 120.2(16) . . ?
C46A C45A H45A 119.9 . . ?
C44A C45A H45A 119.9 . . ?
C45A C46A C47A 117.6(16) . . ?
C45A C46A H46A 121.2 . . ?
C47A C46A H46A 121.2 . . ?
N9A C47A C46A 122.4(14) . . ?
N9A C47A C48A 117.0(17) . . ?
C46A C47A C48A 120.1(18) . . ?
N10A C48A C47A 120(2) . . ?
N10A C48A H48C 107.4 . . ?
C47A C48A H48C 107.4 . . ?
N10A C48A H48D 107.4 . . ?
C47A C48A H48D 107.4 . . ?
H48C C48A H48D 107.0 . . ?
N10A C49A N11A 117.9(14) . . ?
N10A C49A Au2 122.8(14) . . ?
N11A C49A Au2 119.1(14) . . ?
N10A C50A C55A 112.6(17) . . ?
N10A C50A C51A 102.7(17) . . ?
C55A C50A C51A 113.5(18) . . ?
N10A C50A C54A 105.1(14) . . ?
C55A C50A C54A 117.5(17) . . ?
C51A C50A C54A 103.9(15) . . ?
C50A C51A C52A 106.1(16) . . ?
C50A C51A H51C 110.5 . . ?
C52A C51A H51C 110.5 . . ?
C50A C51A H51D 110.5 . . ?
C52A C51A H51D 110.5 . . ?
H51C C51A H51D 108.7 . . ?
C53A C52A C51A 104.9(15) . . ?
C53A C52A H52C 110.8 . . ?
C51A C52A H52C 110.8 . . ?
C53A C52A H52D 110.8 . . ?
C51A C52A H52D 110.8 . . ?
H52C C52A H52D 108.9 . . ?
N11A C53A C54A 107.2(15) . . ?
N11A C53A C52A 106.5(16) . . ?
C54A C53A C52A 101.8(14) . . ?
N11A C53A H53A 113.5 . . ?
C54A C53A H53A 113.5 . . ?
C52A C53A H53A 113.5 . . ?
C53A C54A C57A 117.6(19) . . ?
C53A C54A C50A 101.7(14) . . ?
C57A C54A C50A 113.1(18) . . ?
C53A C54A C56A 107.3(17) . . ?
C57A C54A C56A 106.1(18) . . ?
C50A C54A C56A 111.0(16) . . ?
C50A C55A H55D 109.5 . . ?
C50A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C50A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C54A C57A H57D 109.5 . . ?
C54A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C54A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
N11A C58A C59A 115.0(18) . . ?
N11A C58A H58C 108.5 . . ?
C59A C58A H58C 108.5 . . ?
N11A C58A H58D 108.5 . . ?
C59A C58A H58D 108.5 . . ?
H58C C58A H58D 107.5 . . ?
C49A N10A C48A 119.2(18) . . ?
C49A N10A C50A 122.9(15) . . ?
C48A N10A C50A 117.6(17) . . ?
C49A N11A C58A 122.5(17) . . ?
C49A N11A C53A 122.5(15) . . ?
C58A N11A C53A 115.0(16) . . ?
C63A N12A C59A 114.7(14) . . ?
N12A C59A C60A 122.1(14) . . ?
N12A C59A C58A 110.8(17) . . ?
C60A C59A C58A 124.4(18) . . ?
C59A C60A C61A 119.1(15) . . ?
C59A C60A H60A 120.4 . . ?
C61A C60A H60A 120.4 . . ?
C62A C61A C60A 118.9(15) . . ?
C62A C61A H61A 120.6 . . ?
C60A C61A H61A 120.6 . . ?
C61A C62A C63A 119.0(15) . . ?
C61A C62A H62A 120.5 . . ?
C63A C62A H62A 120.5 . . ?
N12A C63A C62A 123.0(15) . . ?
N12A C63A H63A 118.5 . . ?
C62A C63A H63A 118.5 . . ?
N13A C64A C65A 117.1(17) . . ?
N13A C64A H64A 121.4 . . ?
C65A C64A H64A 121.4 . . ?
C66A C65A C64A 118.0(17) . . ?
C66A C65A H65A 121.0 . . ?
C64A C65A H65A 121.0 . . ?
C65A C66A C67A 122.2(18) . . ?
C65A C66A H66A 118.9 . . ?
C67A C66A H66A 118.9 . . ?
C68A C67A C66A 120.7(17) . . ?
C68A C67A H67A 119.7 . . ?
C66A C67A H67A 119.7 . . ?
N13A C68A C67A 116.1(15) . . ?
N13A C68A C69A 115.4(19) . . ?
C67A C68A C69A 128(2) . . ?
C68A N13A C64A 125.9(17) . . ?
N14A C69A C68A 116(2) . . ?
N14A C69A H69C 108.4 . . ?
C68A C69A H69C 108.4 . . ?
N14A C69A H69D 108.4 . . ?
C68A C69A H69D 108.4 . . ?
H69C C69A H69D 107.4 . . ?
N15A C70A N14A 118.2(12) . . ?
N15A C70A Au2 120.0(14) . . ?
N14A C70A Au2 121.7(14) . . ?
N14A C71A C72A 110.9(16) . . ?
N14A C71A C75A 105.5(13) . . ?
C72A C71A C75A 103.9(13) . . ?
N14A C71A C76A 108.9(14) . . ?
C72A C71A C76A 113.2(15) . . ?
C75A C71A C76A 114.2(15) . . ?
C71A C72A C73A 105.7(14) . . ?
C71A C72A H72C 110.6 . . ?
C73A C72A H72C 110.6 . . ?
C71A C72A H72D 110.6 . . ?
C73A C72A H72D 110.6 . . ?
H72C C72A H72D 108.7 . . ?
C74A C73A C72A 103.6(14) . . ?
C74A C73A H73C 111.0 . . ?
C72A C73A H73C 111.0 . . ?
C74A C73A H73D 111.0 . . ?
C72A C73A H73D 111.0 . . ?
H73C C73A H73D 109.0 . . ?
N15A C74A C73A 109.7(17) . . ?
N15A C74A C75A 107.0(14) . . ?
C73A C74A C75A 104.4(13) . . ?
N15A C74A H74A 111.8 . . ?
C73A C74A H74A 111.8 . . ?
C75A C74A H74A 111.8 . . ?
C74A C75A C78A 114.0(14) . . ?
C74A C75A C71A 98.1(11) . . ?
C78A C75A C71A 113.6(14) . . ?
C74A C75A C77A 109.3(15) . . ?
C78A C75A C77A 108.8(15) . . ?
C71A C75A C77A 112.6(15) . . ?
C71A C76A H76D 109.5 . . ?
C71A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C71A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75A C77A H77D 109.5 . . ?
C75A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C75A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C75A C78A H78D 109.5 . . ?
C75A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C75A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
N15A C79A C80A 110.5(19) . . ?
N15A C79A H79C 109.6 . . ?
C80A C79A H79C 109.6 . . ?
N15A C79A H79D 109.6 . . ?
C80A C79A H79D 109.6 . . ?
H79C C79A H79D 108.1 . . ?
C70A N14A C69A 118.0(17) . . ?
C70A N14A C71A 119.7(13) . . ?
C69A N14A C71A 122.2(17) . . ?
C70A N15A C79A 119.9(17) . . ?
C70A N15A C74A 122.0(14) . . ?
C79A N15A C74A 116.9(18) . . ?
N16A C80A C81A 120.9(12) . . ?
N16A C80A C79A 120.1(16) . . ?
C81A C80A C79A 116.5(15) . . ?
C82A C81A C80A 121.4(13) . . ?
C82A C81A H81A 119.3 . . ?
C80A C81A H81A 119.3 . . ?
C81A C82A C83A 117.3(14) . . ?
C81A C82A H82A 121.3 . . ?
C83A C82A H82A 121.3 . . ?
C84A C83A C82A 119.4(14) . . ?
C84A C83A H83A 120.3 . . ?
C82A C83A H83A 120.3 . . ?
C83A C84A N16A 122.8(15) . . ?
C83A C84A H84A 118.6 . . ?
N16A C84A H84A 118.6 . . ?
C80A N16A C84A 116.2(13) . . ?
F2 B1 F4 112.6(15) . . ?
F2 B1 F1 102.9(15) . . ?
F4 B1 F1 107.3(15) . . ?
F2 B1 F3 114.8(15) . . ?
F4 B1 F3 116.2(14) . . ?
F1 B1 F3 101.1(15) . . ?
F5 B2 F6 113.3(17) . . ?
F5 B2 F8 104.4(14) . . ?
F6 B2 F8 102.7(15) . . ?
F5 B2 F7 114.6(15) . . ?
F6 B2 F7 116.6(14) . . ?
F8 B2 F7 102.9(15) . . ?
O1 C85 C87 134(3) . . ?
O1 C85 C86 107(2) . . ?
C87 C85 C86 119.0(15) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O2 C88 C90 121(2) . . ?
O2 C88 C89 123(2) . . ?
C90 C88 C89 115.9(14) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_pdn1506d
_database_code_depnum_ccdc_archive 'CCDC 1877819'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C191 H190 Au2 F12 N8 O P10'
_chemical_formula_weight         3545.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.3262(2)
_cell_length_b                   14.2393(2)
_cell_length_c                   23.9673(4)
_cell_angle_alpha                73.6060(10)
_cell_angle_beta                 88.2320(10)
_cell_angle_gamma                89.7870(10)
_cell_volume                     4360.89(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    24877
_cell_measurement_theta_min      3.5750
_cell_measurement_theta_max      26.1680

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.840
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81669
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             40776
_reflns_number_gt                30195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_max     0.761
_reflns_Friedel_fraction_full    0.980

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS '
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         40776
_refine_ls_number_parameters     2029
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2423(6) 0.0955(6) 0.2155(4) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.4197(6) 0.0790(6) 0.2487(4) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.4000(7) 0.0239(8) 0.3128(5) 0.033(2) Uani 1 1 d . . . . .
H3A H 0.462065 0.013512 0.333748 0.039 Uiso 1 1 calc R U . . .
H3B H 0.368522 -0.038993 0.316697 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3288(7) 0.0912(8) 0.3360(5) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.265831 0.058149 0.350669 0.048 Uiso 1 1 calc R U . . .
H4B H 0.359429 0.111690 0.366897 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3124(6) 0.1784(7) 0.2833(4) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.299344 0.238044 0.294991 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4088(6) 0.1879(6) 0.2465(5) 0.030(2) Uani 1 1 d . . . . .
C7 C 0.5198(6) 0.0543(7) 0.2237(5) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.523145 -0.014940 0.228735 0.055 Uiso 1 1 calc R U . . .
H7B H 0.573768 0.073887 0.243606 0.055 Uiso 1 1 calc R U . . .
H7C H 0.525347 0.088442 0.182979 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4948(7) 0.2215(7) 0.2788(5) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.487000 0.289747 0.276029 0.065 Uiso 1 1 calc R U . . .
H8B H 0.558343 0.211624 0.261348 0.065 Uiso 1 1 calc R U . . .
H8C H 0.492355 0.184105 0.318993 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4054(7) 0.2603(7) 0.1862(5) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.351122 0.243238 0.165408 0.060 Uiso 1 1 calc R U . . .
H9B H 0.467624 0.258168 0.165332 0.060 Uiso 1 1 calc R U . . .
H9C H 0.395222 0.325114 0.189805 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3392(6) -0.0354(6) 0.1985(4) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.271487 -0.060561 0.199247 0.028 Uiso 1 1 calc R U . . .
H10B H 0.375618 -0.082700 0.228100 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3876(6) -0.0313(7) 0.1402(4) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.4109(8) -0.1193(8) 0.1264(5) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.4549(8) -0.1162(10) 0.0738(6) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.471079 -0.174217 0.065170 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4756(7) -0.0286(8) 0.0336(5) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.506636 -0.027625 -0.001809 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4508(7) 0.0594(7) 0.0452(5) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.463535 0.118900 0.017446 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4067(6) 0.0567(7) 0.0987(4) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.389677 0.114957 0.106823 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4563(6) -0.2591(6) 0.2369(4) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.5500(7) -0.2171(7) 0.2316(5) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.570085 -0.172439 0.196600 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6154(9) -0.2400(10) 0.2774(7) 0.049(4) Uani 1 1 d . . . . .
H19 H 0.677736 -0.209247 0.273113 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5895(9) -0.3064(8) 0.3281(6) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.634060 -0.321921 0.358462 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4967(9) -0.3509(8) 0.3348(5) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.478732 -0.397448 0.369469 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4303(8) -0.3265(7) 0.2900(5) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.366940 -0.355507 0.295318 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3973(7) -0.3290(6) 0.1430(5) 0.031(2) Uani 1 1 d . . . . .
C24 C 0.3316(7) -0.3420(7) 0.1025(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.276544 -0.300780 0.093372 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3456(7) -0.4148(7) 0.0751(5) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.301770 -0.421615 0.047035 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4264(9) -0.4773(8) 0.0904(5) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.435891 -0.527536 0.073083 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4933(9) -0.4662(8) 0.1311(6) 0.061(4) Uani 1 1 d . . . . .
H27 H 0.547885 -0.507741 0.141006 0.073 Uiso 1 1 calc R U . . .
C28 C 0.4764(8) -0.3900(8) 0.1573(6) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.520509 -0.381589 0.184854 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0862(6) 0.2077(6) 0.3039(4) 0.024(2) Uani 1 1 d . . . . .
C30 C 0.0235(6) 0.1282(6) 0.3306(4) 0.023(2) Uani 1 1 d . . . . .
C030 C 0.2907(7) 0.9558(9) 0.5451(5) 0.048(3) Uani 1 1 d . . . . .
H030 H 0.292653 0.892697 0.570223 0.057 Uiso 1 1 calc R U . . .
C31 C -0.0273(6) 0.1280(7) 0.3821(4) 0.032(2) Uani 1 1 d . . . . .
H31 H -0.070011 0.075874 0.399729 0.038 Uiso 1 1 calc R U . . .
C32 C -0.0168(6) 0.2023(7) 0.4084(4) 0.030(2) Uani 1 1 d . . . . .
H32 H -0.051856 0.200284 0.442917 0.036 Uiso 1 1 calc R U . . .
C33 C 0.0460(7) 0.2786(7) 0.3825(5) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.054947 0.328242 0.400153 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0972(7) 0.2834(7) 0.3300(5) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.138530 0.336663 0.312454 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0928(6) -0.0628(6) 0.3303(4) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.1295(8) -0.1220(8) 0.2972(6) 0.030(3) Uani 1 1 d . . . . .
H36 H 0.111959 -0.109555 0.258496 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1920(7) -0.1993(7) 0.3217(5) 0.037(3) Uani 1 1 d . . . . .
H37 H 0.216668 -0.238295 0.299176 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2181(8) -0.2192(7) 0.3787(6) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.259323 -0.272128 0.394904 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1826(8) -0.1596(8) 0.4124(5) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.200430 -0.171969 0.450955 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1214(9) -0.0834(9) 0.3879(6) 0.035(3) Uani 1 1 d . . . . .
H40 H 0.098007 -0.043786 0.410279 0.043 Uiso 1 1 calc R U . . .
C41 C -0.1157(7) -0.0203(8) 0.3256(5) 0.031(3) Uani 1 1 d . . . . .
C042 C 0.1376(8) 0.2189(8) 0.2455(6) 0.028(3) Uani 1 1 d . . . . .
H04A H 0.090547 0.201298 0.220008 0.034 Uiso 1 1 calc R U . . .
H04B H 0.155768 0.287159 0.228573 0.034 Uiso 1 1 calc R U . . .
C42 C -0.1296(7) -0.1196(7) 0.3565(5) 0.033(2) Uani 1 1 d . . . . .
H42 H -0.074619 -0.161353 0.362364 0.040 Uiso 1 1 calc R U . . .
C43 C -0.2241(8) -0.1566(8) 0.3783(5) 0.042(3) Uani 1 1 d . . . . .
H43 H -0.232321 -0.222277 0.398707 0.051 Uiso 1 1 calc R U . . .
C44 C -0.3049(7) -0.0941(9) 0.3692(5) 0.044(3) Uani 1 1 d . . . . .
H44 H -0.368144 -0.118018 0.383667 0.053 Uiso 1 1 calc R U . . .
C45 C -0.2934(7) 0.0032(8) 0.3388(5) 0.041(3) Uani 1 1 d . . . . .
H45 H -0.348839 0.044310 0.333051 0.050 Uiso 1 1 calc R U . . .
C46 C -0.1998(7) 0.0400(7) 0.3169(4) 0.035(2) Uani 1 1 d . . . . .
H46 H -0.192881 0.105681 0.296258 0.042 Uiso 1 1 calc R U . . .
C47 C 0.0618(6) 0.0957(6) 0.0807(4) 0.024(2) Uani 1 1 d . . . . .
C48 C -0.0512(7) 0.1979(7) 0.0034(5) 0.037(2) Uani 1 1 d . . . . .
C49 C -0.1373(8) 0.1274(9) 0.0062(6) 0.050(3) Uani 1 1 d . . . . .
H49A H -0.183864 0.154081 -0.024568 0.060 Uiso 1 1 calc R U . . .
H49B H -0.173329 0.113595 0.043423 0.060 Uiso 1 1 calc R U . . .
C50 C -0.0865(8) 0.0334(8) -0.0018(6) 0.053(3) Uani 1 1 d . . . . .
H50A H -0.097268 -0.021363 0.032651 0.063 Uiso 1 1 calc R U . . .
H50B H -0.113238 0.016441 -0.034965 0.063 Uiso 1 1 calc R U . . .
C51 C 0.0249(7) 0.0590(7) -0.0120(5) 0.036(2) Uani 1 1 d . . . . .
H51 H 0.056888 0.024885 -0.037991 0.044 Uiso 1 1 calc R U . . .
C52 C 0.0274(7) 0.1702(7) -0.0391(5) 0.039(3) Uani 1 1 d . . . . .
C53 C -0.0770(10) 0.3063(9) -0.0155(6) 0.067(4) Uani 1 1 d . . . . .
H53A H -0.099576 0.324035 -0.054722 0.100 Uiso 1 1 calc R U . . .
H53B H -0.018497 0.344220 -0.013443 0.100 Uiso 1 1 calc R U . . .
H53C H -0.129241 0.319148 0.009846 0.100 Uiso 1 1 calc R U . . .
C54 C 0.1320(9) 0.2172(9) -0.0436(6) 0.060(4) Uani 1 1 d . . . . .
H54A H 0.151701 0.218383 -0.005573 0.090 Uiso 1 1 calc R U . . .
H54B H 0.130005 0.282901 -0.068708 0.090 Uiso 1 1 calc R U . . .
H54C H 0.179525 0.179750 -0.059161 0.090 Uiso 1 1 calc R U . . .
C55 C -0.0142(9) 0.1940(10) -0.1012(5) 0.066(4) Uani 1 1 d . . . . .
H55A H 0.022678 0.158022 -0.123316 0.099 Uiso 1 1 calc R U . . .
H55B H -0.007132 0.262901 -0.119890 0.099 Uiso 1 1 calc R U . . .
H55C H -0.083839 0.175961 -0.098743 0.099 Uiso 1 1 calc R U . . .
C56 C -0.0463(6) 0.2117(7) 0.1062(5) 0.030(2) Uani 1 1 d . . . . .
H56A H -0.048404 0.161118 0.143123 0.036 Uiso 1 1 calc R U . . .
H56B H -0.115152 0.229167 0.096151 0.036 Uiso 1 1 calc R U . . .
C57 C 0.0056(7) 0.3017(7) 0.1154(4) 0.032(2) Uani 1 1 d . . . . .
C58 C -0.0395(7) 0.3518(7) 0.1521(4) 0.035(2) Uani 1 1 d . . . . .
C59 C 0.0163(8) 0.4286(7) 0.1640(5) 0.044(3) Uani 1 1 d . . . . .
H59 H -0.012044 0.463237 0.188029 0.053 Uiso 1 1 calc R U . . .
C60 C 0.1106(9) 0.4521(7) 0.1407(5) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.146290 0.501439 0.149930 0.057 Uiso 1 1 calc R U . . .
C61 C 0.1535(10) 0.4043(9) 0.1040(6) 0.048(4) Uani 1 1 d . . . . .
H61 H 0.217421 0.421965 0.087732 0.058 Uiso 1 1 calc R U . . .
C62 C 0.1007(7) 0.3285(7) 0.0909(5) 0.035(2) Uani 1 1 d . . . . .
H62 H 0.129474 0.296106 0.065713 0.042 Uiso 1 1 calc R U . . .
C63 C -0.1953(8) 0.3916(9) 0.2287(6) 0.056(3) Uani 1 1 d . U . . .
C64 C -0.1683(8) 0.3583(9) 0.2872(6) 0.054(3) Uani 1 1 d . . . . .
H64 H -0.132089 0.300482 0.298988 0.065 Uiso 1 1 calc R U . . .
C65 C -0.1927(10) 0.4067(11) 0.3277(7) 0.078(4) Uani 1 1 d . U . . .
H65 H -0.174091 0.382716 0.366196 0.093 Uiso 1 1 calc R U . . .
C66 C -0.2469(14) 0.4940(15) 0.3087(10) 0.126(7) Uani 1 1 d . U . . .
H66 H -0.268088 0.525785 0.335963 0.152 Uiso 1 1 calc R U . . .
C67 C -0.2710(14) 0.5359(14) 0.2490(9) 0.124(7) Uani 1 1 d . U . . .
H67 H -0.302120 0.596488 0.236325 0.149 Uiso 1 1 calc R U . . .
C68 C -0.2446(12) 0.4797(12) 0.2102(9) 0.107(6) Uani 1 1 d . U . . .
H68 H -0.261123 0.502982 0.171340 0.129 Uiso 1 1 calc R U . . .
C69 C -0.2363(8) 0.3651(8) 0.1184(5) 0.045(3) Uani 1 1 d . . . . .
C70 C -0.3180(8) 0.3117(9) 0.1075(6) 0.046(3) Uani 1 1 d . . . . .
H70 H -0.334944 0.252173 0.134130 0.055 Uiso 1 1 calc R U . . .
C71 C -0.3740(9) 0.3452(11) 0.0582(6) 0.059(4) Uani 1 1 d . . . . .
H71 H -0.428365 0.309268 0.051809 0.070 Uiso 1 1 calc R U . . .
C72 C -0.3472(12) 0.4336(13) 0.0186(7) 0.068(5) Uani 1 1 d . . . . .
H72 H -0.385005 0.456671 -0.014492 0.082 Uiso 1 1 calc R U . . .
C73 C -0.2680(10) 0.4876(9) 0.0262(7) 0.071(4) Uani 1 1 d . . . . .
H73 H -0.250927 0.546164 -0.001396 0.086 Uiso 1 1 calc R U . . .
C74 C -0.2119(9) 0.4530(9) 0.0771(6) 0.066(4) Uani 1 1 d . . . . .
H74 H -0.157728 0.489745 0.083062 0.079 Uiso 1 1 calc R U . . .
C75 C 0.1568(9) -0.0327(8) 0.0543(6) 0.030(3) Uani 1 1 d . . . . .
H75A H 0.181682 -0.041555 0.092998 0.036 Uiso 1 1 calc R U . . .
H75B H 0.211615 -0.007417 0.026575 0.036 Uiso 1 1 calc R U . . .
C76 C 0.1243(7) -0.1319(8) 0.0483(5) 0.033(3) Uani 1 1 d . . . . .
C77 C 0.0668(7) -0.1973(7) 0.0929(5) 0.035(2) Uani 1 1 d . . . . .
C78 C 0.0396(7) -0.2860(7) 0.0848(5) 0.042(3) Uani 1 1 d . . . . .
H78 H 0.000637 -0.329007 0.113683 0.050 Uiso 1 1 calc R U . . .
C79 C 0.0679(8) -0.3135(8) 0.0356(5) 0.046(3) Uani 1 1 d . . . . .
H79 H 0.049747 -0.374493 0.032009 0.056 Uiso 1 1 calc R U . . .
C80 C 0.1242(9) -0.2481(8) -0.0083(5) 0.046(3) Uani 1 1 d . . . . .
H80 H 0.143630 -0.265329 -0.041719 0.055 Uiso 1 1 calc R U . . .
C81 C 0.1514(8) -0.1574(10) -0.0026(6) 0.036(3) Uani 1 1 d . . . . .
H81 H 0.187571 -0.113503 -0.032536 0.043 Uiso 1 1 calc R U . . .
C82 C -0.0952(7) -0.1257(9) 0.1490(6) 0.043(3) Uani 1 1 d . . . . .
C83 C -0.1257(8) -0.0436(8) 0.1694(5) 0.048(3) Uani 1 1 d . . . . .
H83 H -0.080332 -0.015124 0.188512 0.057 Uiso 1 1 calc R U . . .
C84 C -0.2225(8) -0.0065(9) 0.1607(6) 0.057(4) Uani 1 1 d . . . . .
H84 H -0.241257 0.046952 0.173614 0.069 Uiso 1 1 calc R U . . .
C85 C -0.2897(9) -0.0482(10) 0.1333(6) 0.065(4) Uani 1 1 d . . . . .
H85 H -0.354430 -0.023358 0.127743 0.078 Uiso 1 1 calc R U . . .
C86 C -0.2623(8) -0.1279(10) 0.1135(7) 0.074(5) Uani 1 1 d . . . . .
H86 H -0.308092 -0.155910 0.094309 0.089 Uiso 1 1 calc R U . . .
C87 C -0.1651(8) -0.1656(9) 0.1228(6) 0.062(4) Uani 1 1 d . . . . .
H87 H -0.147948 -0.220053 0.110459 0.075 Uiso 1 1 calc R U . . .
C88 C 0.0267(9) -0.2752(9) 0.2145(5) 0.053(3) Uani 1 1 d . U . . .
C89 C -0.0455(13) -0.2881(11) 0.2618(8) 0.108(7) Uani 1 1 d . . . . .
H89 H -0.096989 -0.243174 0.259876 0.130 Uiso 1 1 calc R U . . .
C90 C -0.0377(15) -0.3692(15) 0.3108(9) 0.126(7) Uani 1 1 d . U . . .
H90 H -0.083604 -0.375437 0.341687 0.151 Uiso 1 1 calc R U . . .
C91 C 0.0319(16) -0.4373(15) 0.3153(10) 0.122(7) Uani 1 1 d . U . . .
H91 H 0.031745 -0.491671 0.347822 0.146 Uiso 1 1 calc R U . . .
C92 C 0.1044(13) -0.4276(10) 0.2719(8) 0.085(5) Uani 1 1 d . U . . .
H92 H 0.155281 -0.473699 0.275625 0.102 Uiso 1 1 calc R U . . .
C93 C 0.1009(10) -0.3464(8) 0.2211(5) 0.055(3) Uani 1 1 d . . . . .
H93 H 0.149429 -0.340718 0.191556 0.065 Uiso 1 1 calc R U . . .
C94 C 0.5395(6) 0.8693(6) 0.7823(4) 0.028(2) Uani 1 1 d . . . . .
C95 C 0.4352(9) 0.7593(8) 0.8620(5) 0.047(3) Uani 1 1 d . . . . .
C96 C 0.3556(8) 0.8364(8) 0.8706(6) 0.056(4) Uani 1 1 d . . . . .
H96A H 0.320326 0.864959 0.835033 0.068 Uiso 1 1 calc R U . . .
H96B H 0.307061 0.806655 0.901517 0.068 Uiso 1 1 calc R U . . .
C97 C 0.4196(7) 0.9132(7) 0.8869(5) 0.043(3) Uani 1 1 d . . . . .
H97A H 0.408755 0.977596 0.860372 0.052 Uiso 1 1 calc R U . . .
H97B H 0.402424 0.915314 0.926171 0.052 Uiso 1 1 calc R U . . .
C98 C 0.5273(8) 0.8828(7) 0.8826(5) 0.041(3) Uani 1 1 d . . . . .
H98 H 0.569868 0.907159 0.908213 0.050 Uiso 1 1 calc R U . . .
C99 C 0.5222(9) 0.7709(7) 0.9010(5) 0.051(3) Uani 1 1 d . . . . .
C100 C 0.3912(12) 0.6562(9) 0.8754(6) 0.074(5) Uani 1 1 d . . . . .
H10C H 0.326033 0.659289 0.859071 0.111 Uiso 1 1 calc R U . . .
H10D H 0.385424 0.628098 0.916824 0.111 Uiso 1 1 calc R U . . .
H10E H 0.434560 0.616498 0.858875 0.111 Uiso 1 1 calc R U . . .
C101 C 0.4957(12) 0.7318(9) 0.9663(6) 0.080(5) Uani 1 1 d . . . . .
H10F H 0.548908 0.747529 0.988242 0.121 Uiso 1 1 calc R U . . .
H10G H 0.487061 0.662026 0.976448 0.121 Uiso 1 1 calc R U . . .
H10H H 0.434497 0.761358 0.974923 0.121 Uiso 1 1 calc R U . . .
C102 C 0.6240(11) 0.7195(9) 0.8921(6) 0.068(5) Uani 1 1 d . . . . .
H10I H 0.641154 0.734807 0.851350 0.103 Uiso 1 1 calc R U . . .
H10J H 0.616702 0.649959 0.907971 0.103 Uiso 1 1 calc R U . . .
H10K H 0.676286 0.742597 0.911717 0.103 Uiso 1 1 calc R U . . .
C103 C 0.4222(7) 0.7632(7) 0.7559(5) 0.034(2) Uani 1 1 d . . . . .
H10L H 0.427293 0.816267 0.720118 0.041 Uiso 1 1 calc R U . . .
H10M H 0.351635 0.754701 0.767271 0.041 Uiso 1 1 calc R U . . .
C104 C 0.4582(7) 0.6707(6) 0.7426(4) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.4021(7) 0.6265(7) 0.7085(4) 0.033(2) Uani 1 1 d . . . . .
C106 C 0.4385(8) 0.5473(7) 0.6933(5) 0.046(3) Uani 1 1 d . . . . .
H106 H 0.400530 0.519200 0.670230 0.056 Uiso 1 1 calc R U . . .
C107 C 0.5314(8) 0.5080(7) 0.7116(5) 0.047(3) Uani 1 1 d . . . . .
H107 H 0.555354 0.453721 0.701104 0.057 Uiso 1 1 calc R U . . .
C108 C 0.5881(9) 0.5506(9) 0.7457(6) 0.047(4) Uani 1 1 d . . . . .
H108 H 0.650261 0.524561 0.758327 0.057 Uiso 1 1 calc R U . . .
C109 C 0.5527(7) 0.6305(7) 0.7606(5) 0.035(2) Uani 1 1 d . . . . .
H109 H 0.591695 0.659027 0.782990 0.041 Uiso 1 1 calc R U . . .
C110 C 0.2341(8) 0.6185(8) 0.6343(5) 0.044(3) Uani 1 1 d . . . . .
C111 C 0.1526(9) 0.5530(9) 0.6452(6) 0.062(4) Uani 1 1 d . . . . .
H111 H 0.123984 0.532081 0.682570 0.075 Uiso 1 1 calc R U . . .
C112 C 0.1142(10) 0.5191(9) 0.6018(7) 0.066(4) Uani 1 1 d . . . . .
H112 H 0.059904 0.475963 0.610002 0.079 Uiso 1 1 calc R U . . .
C113 C 0.1553(10) 0.5484(9) 0.5467(6) 0.059(4) Uani 1 1 d . . . . .
H113 H 0.128845 0.525890 0.517395 0.071 Uiso 1 1 calc R U . . .
C114 C 0.2353(9) 0.6107(8) 0.5350(6) 0.055(3) Uani 1 1 d . . . . .
H114 H 0.263940 0.629952 0.497648 0.066 Uiso 1 1 calc R U . . .
C115 C 0.2752(8) 0.6463(8) 0.5786(5) 0.048(3) Uani 1 1 d . . . . .
H115 H 0.329705 0.689119 0.569767 0.057 Uiso 1 1 calc R U . . .
C116 C 0.2022(7) 0.6298(8) 0.7521(5) 0.039(3) Uani 1 1 d . . . . .
C117 C 0.1214(9) 0.6834(11) 0.7638(7) 0.060(4) Uani 1 1 d . . . . .
H117 H 0.106576 0.743184 0.737533 0.072 Uiso 1 1 calc R U . . .
C118 C 0.0630(10) 0.6501(11) 0.8133(7) 0.072(4) Uani 1 1 d . . . . .
H118 H 0.008380 0.686676 0.820048 0.087 Uiso 1 1 calc R U . . .
C119 C 0.0848(11) 0.5624(12) 0.8532(8) 0.070(5) Uani 1 1 d . . . . .
H119 H 0.045113 0.540866 0.887043 0.084 Uiso 1 1 calc R U . . .
C120 C 0.1628(10) 0.5070(11) 0.8441(7) 0.069(4) Uani 1 1 d . . . . .
H120 H 0.177308 0.447874 0.871168 0.082 Uiso 1 1 calc R U . . .
C121 C 0.2221(8) 0.5416(9) 0.7921(6) 0.057(3) Uani 1 1 d . . . . .
H121 H 0.275527 0.504035 0.784853 0.069 Uiso 1 1 calc R U . . .
C122 C 0.6372(9) 0.9958(9) 0.8072(6) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.657953 1.009227 0.766535 0.041 Uiso 1 1 calc R U . . .
H12B H 0.696126 0.975825 0.830286 0.041 Uiso 1 1 calc R U . . .
C123 C 0.5960(8) 1.0895(8) 0.8179(5) 0.030(3) Uani 1 1 d . . . . .
C124 C 0.5306(6) 1.1499(7) 0.7794(4) 0.028(2) Uani 1 1 d . . . . .
C125 C 0.4981(7) 1.2366(7) 0.7907(5) 0.037(2) Uani 1 1 d . . . . .
H125 H 0.457437 1.279359 0.764363 0.044 Uiso 1 1 calc R U . . .
C126 C 0.5250(8) 1.2593(8) 0.8396(5) 0.045(3) Uani 1 1 d . . . . .
H126 H 0.502326 1.317093 0.846434 0.055 Uiso 1 1 calc R U . . .
C127 C 0.5862(9) 1.1967(8) 0.8797(6) 0.049(3) Uani 1 1 d . . . . .
H127 H 0.601714 1.210079 0.914248 0.059 Uiso 1 1 calc R U . . .
C128 C 0.6231(10) 1.1150(10) 0.8670(6) 0.044(3) Uani 1 1 d . . . . .
H128 H 0.667718 1.075367 0.892230 0.052 Uiso 1 1 calc R U . . .
C129 C 0.3675(8) 1.0704(8) 0.7301(6) 0.031(3) Uani 1 1 d . . . . .
C130 C 0.3351(7) 1.0054(7) 0.7004(5) 0.031(2) Uani 1 1 d . . . . .
H130 H 0.378300 0.988815 0.673556 0.037 Uiso 1 1 calc R U . . .
C131 C 0.2383(7) 0.9646(7) 0.7105(5) 0.045(3) Uani 1 1 d . . . . .
H131 H 0.216942 0.924069 0.688826 0.054 Uiso 1 1 calc R U . . .
C132 C 0.1741(7) 0.9842(8) 0.7526(5) 0.046(3) Uani 1 1 d . . . . .
H132 H 0.110512 0.955807 0.759770 0.055 Uiso 1 1 calc R U . . .
C133 C 0.2058(7) 1.0467(8) 0.7837(5) 0.047(3) Uani 1 1 d . . . . .
H133 H 0.163382 1.059732 0.812156 0.057 Uiso 1 1 calc R U . . .
C134 C 0.3003(9) 1.0899(9) 0.7728(6) 0.040(3) Uani 1 1 d . . . . .
H134 H 0.320058 1.132231 0.793735 0.049 Uiso 1 1 calc R U . . .
C135 C 0.4712(7) 1.2375(7) 0.6631(4) 0.029(2) Uani 1 1 d . . . . .
C136 C 0.3730(8) 1.2762(8) 0.6466(5) 0.046(3) Uani 1 1 d . . . . .
H136 H 0.316135 1.240240 0.663251 0.055 Uiso 1 1 calc R U . . .
C137 C 0.3630(9) 1.3651(9) 0.6069(6) 0.057(3) Uani 1 1 d . . . . .
H137 H 0.298990 1.388842 0.596650 0.069 Uiso 1 1 calc R U . . .
C138 C 0.4461(10) 1.4212(8) 0.5813(5) 0.055(3) Uani 1 1 d . . . . .
H138 H 0.437768 1.482609 0.555011 0.067 Uiso 1 1 calc R U . . .
C139 C 0.5407(9) 1.3852(8) 0.5951(5) 0.051(3) Uani 1 1 d . . . . .
H139 H 0.597014 1.420593 0.576925 0.062 Uiso 1 1 calc R U . . .
C140 C 0.5514(8) 1.2955(8) 0.6364(5) 0.042(3) Uani 1 1 d . . . . .
H140 H 0.615899 1.273508 0.646681 0.050 Uiso 1 1 calc R U . . .
C141 C 0.7194(6) 0.8767(6) 0.6417(4) 0.0207(19) Uani 1 1 d . . . . .
C142 C 0.9009(6) 0.8891(7) 0.6048(4) 0.033(2) Uani 1 1 d . . . . .
C143 C 0.8856(9) 0.9517(10) 0.5409(6) 0.050(4) Uani 1 1 d . . . . .
H14A H 0.948325 0.961200 0.518276 0.060 Uiso 1 1 calc R U . . .
H14B H 0.856794 1.014913 0.539411 0.060 Uiso 1 1 calc R U . . .
C144 C 0.8098(7) 0.8855(9) 0.5187(5) 0.049(3) Uani 1 1 d . . . . .
H14C H 0.748626 0.921172 0.505999 0.059 Uiso 1 1 calc R U . . .
H14D H 0.839784 0.865788 0.486436 0.059 Uiso 1 1 calc R U . . .
C145 C 0.7880(7) 0.7986(8) 0.5690(5) 0.039(3) Uani 1 1 d . . . . .
H145 H 0.772179 0.741297 0.555773 0.047 Uiso 1 1 calc R U . . .
C146 C 0.8849(7) 0.7814(8) 0.6049(5) 0.040(3) Uani 1 1 d . . . . .
C147 C 0.9996(6) 0.9087(8) 0.6308(5) 0.044(3) Uani 1 1 d . . . . .
H14E H 0.999439 0.873673 0.671363 0.065 Uiso 1 1 calc R U . . .
H14F H 1.006224 0.977599 0.626292 0.065 Uiso 1 1 calc R U . . .
H14G H 1.054866 0.887237 0.610935 0.065 Uiso 1 1 calc R U . . .
C148 C 0.9702(8) 0.7467(9) 0.5689(6) 0.059(4) Uani 1 1 d . . . . .
H14H H 1.030977 0.737318 0.590191 0.088 Uiso 1 1 calc R U . . .
H14I H 0.981068 0.795416 0.532286 0.088 Uiso 1 1 calc R U . . .
H14J H 0.950628 0.686098 0.562137 0.088 Uiso 1 1 calc R U . . .
C149 C 0.8767(8) 0.7074(8) 0.6646(5) 0.048(3) Uani 1 1 d . . . . .
H14K H 0.937386 0.708597 0.685015 0.073 Uiso 1 1 calc R U . . .
H14L H 0.866794 0.643160 0.660273 0.073 Uiso 1 1 calc R U . . .
H14M H 0.820855 0.723793 0.686300 0.073 Uiso 1 1 calc R U . . .
C150 C 0.8217(6) 1.0029(7) 0.6595(4) 0.025(2) Uani 1 1 d . . . . .
H15A H 0.756332 1.033885 0.656812 0.030 Uiso 1 1 calc R U . . .
H15B H 0.866906 1.047788 0.632240 0.030 Uiso 1 1 calc R U . . .
C151 C 0.8590(6) 0.9902(7) 0.7209(4) 0.027(2) Uani 1 1 d . . . . .
C152 C 0.8762(7) 1.0742(7) 0.7392(5) 0.026(2) Uani 1 1 d . . . . .
C153 C 0.9066(7) 1.0628(7) 0.7953(4) 0.033(2) Uani 1 1 d . . . . .
H153 H 0.918498 1.118084 0.807618 0.039 Uiso 1 1 calc R U . . .
C154 C 0.9195(7) 0.9723(7) 0.8331(4) 0.036(2) Uani 1 1 d . . . . .
H154 H 0.940510 0.966774 0.870538 0.044 Uiso 1 1 calc R U . . .
C155 C 0.9017(7) 0.8885(7) 0.8165(5) 0.032(2) Uani 1 1 d . . . . .
H155 H 0.909715 0.826731 0.842403 0.038 Uiso 1 1 calc R U . . .
C156 C 0.8711(6) 0.8992(7) 0.7594(4) 0.028(2) Uani 1 1 d . . . . .
H156 H 0.858829 0.843648 0.747408 0.034 Uiso 1 1 calc R U . . .
C157 C 0.9513(7) 1.2185(7) 0.6376(5) 0.034(2) Uani 1 1 d . . . . .
C158 C 0.9396(8) 1.2893(7) 0.5852(5) 0.042(3) Uani 1 1 d . . . . .
H158 H 0.878879 1.322377 0.578030 0.051 Uiso 1 1 calc R U . . .
C159 C 1.0155(9) 1.3119(7) 0.5435(5) 0.048(3) Uani 1 1 d . . . . .
H159 H 1.005743 1.360414 0.508856 0.057 Uiso 1 1 calc R U . . .
C160 C 1.1047(10) 1.2645(9) 0.5521(6) 0.056(4) Uani 1 1 d . . . . .
H160 H 1.155299 1.279235 0.523308 0.068 Uiso 1 1 calc R U . . .
C161 C 1.1189(9) 1.1963(10) 0.6026(7) 0.052(4) Uani 1 1 d . . . . .
H161 H 1.180600 1.164964 0.608964 0.062 Uiso 1 1 calc R U . . .
C162 C 1.0433(7) 1.1710(8) 0.6460(5) 0.044(3) Uani 1 1 d . . . . .
H162 H 1.054538 1.122409 0.680348 0.053 Uiso 1 1 calc R U . . .
C163 C 0.8674(7) 1.2800(7) 0.7330(5) 0.035(2) Uani 1 1 d . . . . .
C164 C 0.9553(9) 1.3307(9) 0.7319(5) 0.058(3) Uani 1 1 d . . . . .
H164 H 1.010430 1.320298 0.709652 0.069 Uiso 1 1 calc R U . . .
C165 C 0.9615(11) 1.3992(10) 0.7649(6) 0.078(5) Uani 1 1 d . . . . .
H165 H 1.020708 1.433877 0.764344 0.094 Uiso 1 1 calc R U . . .
C166 C 0.8811(10) 1.4135(8) 0.7969(6) 0.056(3) Uani 1 1 d . . . . .
H166 H 0.885299 1.458454 0.818336 0.067 Uiso 1 1 calc R U . . .
C167 C 0.7955(9) 1.3642(8) 0.7985(6) 0.056(3) Uani 1 1 d . . . . .
H167 H 0.741674 1.374253 0.821708 0.067 Uiso 1 1 calc R U . . .
C168 C 0.7858(8) 1.2993(7) 0.7665(5) 0.039(3) Uani 1 1 d . . . . .
H168 H 0.724739 1.267718 0.766997 0.047 Uiso 1 1 calc R U . . .
C169 C 0.6131(8) 0.7611(8) 0.6132(5) 0.021(3) Uani 1 1 d . . . . .
H16A H 0.566895 0.778979 0.640488 0.025 Uiso 1 1 calc R U . . .
H16B H 0.628964 0.692313 0.628897 0.025 Uiso 1 1 calc R U . . .
C170 C 0.5613(6) 0.7759(7) 0.5549(4) 0.027(2) Uani 1 1 d . . . . .
C171 C 0.5077(7) 0.8587(7) 0.5289(4) 0.027(2) Uani 1 1 d . . . . .
C172 C 0.4619(6) 0.8650(7) 0.4761(4) 0.029(2) Uani 1 1 d . . . . .
H172 H 0.427029 0.921284 0.457554 0.035 Uiso 1 1 calc R U . . .
C173 C 0.4682(6) 0.7874(7) 0.4512(4) 0.032(2) Uani 1 1 d . . . . .
H173 H 0.437855 0.792386 0.416059 0.038 Uiso 1 1 calc R U . . .
C174 C 0.5184(7) 0.7051(7) 0.4780(5) 0.033(2) Uani 1 1 d . . . . .
H174 H 0.520772 0.652713 0.461987 0.040 Uiso 1 1 calc R U . . .
C175 C 0.5660(7) 0.6991(7) 0.5292(4) 0.033(2) Uani 1 1 d . . . . .
H175 H 0.601774 0.643007 0.547000 0.039 Uiso 1 1 calc R U . . .
C176 C 0.5861(7) 1.0484(7) 0.5301(5) 0.029(2) Uani 1 1 d . . . . .
C177 C 0.6208(8) 1.1103(8) 0.5608(6) 0.033(3) Uani 1 1 d . . . . .
H177 H 0.598495 1.100160 0.599231 0.039 Uiso 1 1 calc R U . . .
C178 C 0.6874(8) 1.1865(7) 0.5368(6) 0.048(3) Uani 1 1 d . . . . .
H178 H 0.709950 1.226117 0.558827 0.057 Uiso 1 1 calc R U . . .
C179 C 0.7197(8) 1.2027(8) 0.4794(5) 0.049(3) Uani 1 1 d . . . . .
H179 H 0.762870 1.254662 0.462183 0.059 Uiso 1 1 calc R U . . .
C180 C 0.6882(9) 1.1424(8) 0.4479(6) 0.057(4) Uani 1 1 d . . . . .
H180 H 0.711136 1.152676 0.409617 0.068 Uiso 1 1 calc R U . . .
C181 C 0.6222(10) 1.0659(10) 0.4728(7) 0.051(4) Uani 1 1 d . . . . .
H181 H 0.601598 1.025405 0.450907 0.061 Uiso 1 1 calc R U . . .
C182 C 0.3764(7) 1.0122(8) 0.5334(5) 0.036(3) Uani 1 1 d . . . . .
C183 C 0.3714(8) 1.1092(8) 0.4980(5) 0.043(3) Uani 1 1 d . . . . .
H183 H 0.428406 1.148833 0.490276 0.051 Uiso 1 1 calc R U . . .
C184 C 0.2809(10) 1.1447(9) 0.4748(6) 0.060(4) Uani 1 1 d . . . . .
H184 H 0.276906 1.209195 0.451891 0.072 Uiso 1 1 calc R U . . .
C185 C 0.1959(10) 1.0864(12) 0.4849(6) 0.067(4) Uani 1 1 d . . . . .
H185 H 0.135804 1.111109 0.468147 0.080 Uiso 1 1 calc R U . . .
C186 C 0.2005(8) 0.9928(11) 0.5196(6) 0.060(4) Uani 1 1 d . . . . .
H186 H 0.143538 0.953237 0.526291 0.072 Uiso 1 1 calc R U . . .
N1 N 0.3330(5) 0.0557(5) 0.2157(3) 0.0249(17) Uani 1 1 d . . . . .
N2 N 0.2295(5) 0.1580(5) 0.2480(3) 0.0241(17) Uani 1 1 d . . . . .
N3 N -0.0031(5) 0.1695(5) 0.0626(4) 0.0288(18) Uani 1 1 d . . . . .
N4 N 0.0772(5) 0.0379(6) 0.0446(4) 0.0318(19) Uani 1 1 d . . . . .
N5 N 0.4739(5) 0.7935(6) 0.8007(4) 0.0311(19) Uani 1 1 d . . . . .
N6 N 0.5645(5) 0.9154(5) 0.8216(3) 0.0286(18) Uani 1 1 d . . . . .
N7 N 0.8126(5) 0.9142(5) 0.6403(3) 0.0274(18) Uani 1 1 d . . . . .
N8 N 0.7051(5) 0.8186(5) 0.6079(4) 0.0294(19) Uani 1 1 d . . . . .
F1 F 0.8000(10) 0.5815(8) 0.4173(5) 0.145(4) Uani 1 1 d . U . . .
F2 F 0.8024(8) 0.4297(7) 0.4750(6) 0.150(5) Uani 1 1 d . U . . .
F3 F 0.7729(9) 0.4861(12) 0.5478(6) 0.180(6) Uani 1 1 d . U . . .
F4 F 0.7878(7) 0.6341(7) 0.4948(5) 0.123(4) Uani 1 1 d . U . . .
F5 F 0.6781(6) 0.5343(6) 0.4735(5) 0.116(3) Uani 1 1 d . U . . .
F6 F 0.9085(6) 0.5274(7) 0.4992(6) 0.141(5) Uani 1 1 d . U . . .
F7 F 0.3788(5) 0.4169(5) 0.8947(3) 0.066(2) Uani 1 1 d . . . . .
F8 F 0.2670(4) 0.3925(5) 0.9704(3) 0.066(2) Uani 1 1 d . . . . .
F9 F 0.3844(6) 0.3095(5) 1.0308(3) 0.076(2) Uani 1 1 d . . . . .
F10 F 0.4946(4) 0.3294(5) 0.9556(3) 0.0578(18) Uani 1 1 d . . . . .
F11 F 0.4184(5) 0.4596(5) 0.9751(3) 0.064(2) Uani 1 1 d . . . . .
F12 F 0.3449(5) 0.2637(6) 0.9509(4) 0.079(3) Uani 1 1 d . . . . .
P1 P 0.36516(19) -0.23496(18) 0.17920(12) 0.0312(6) Uani 1 1 d . . . . .
P2 P 0.03607(19) -0.16159(19) 0.15928(13) 0.0376(7) Uani 1 1 d . . . . .
P3 P -0.1645(2) 0.3139(2) 0.18233(14) 0.0439(7) Uani 1 1 d . . . . .
P4 P 0.00473(16) 0.03251(17) 0.29371(11) 0.0254(5) Uani 1 1 d . . . . .
P5 P 0.2783(2) 0.6812(2) 0.68540(14) 0.0440(7) Uani 1 1 d . . . . .
P6 P 0.49417(17) 1.11918(17) 0.71239(12) 0.0291(6) Uani 1 1 d . . . . .
P7 P 0.84544(19) 1.19554(19) 0.68934(13) 0.0344(6) Uani 1 1 d . . . . .
P8 P 0.49300(17) 0.95611(17) 0.56618(11) 0.0269(5) Uani 1 1 d . . . . .
P9 P 0.7986(3) 0.5330(2) 0.48379(15) 0.0534(8) Uani 1 1 d . . . . .
P10 P 0.3802(2) 0.3612(2) 0.96279(15) 0.0443(8) Uani 1 1 d . . . . .
Au1 Au 0.14462(2) 0.08711(2) 0.15223(2) 0.02411(11) Uani 1 1 d . . . . .
Au2 Au 0.62034(2) 0.88551(2) 0.70653(2) 0.02416(11) Uani 1 1 d . . . . .
C188 C 0.3797(13) 1.4081(14) 0.3970(8) 0.108(6) Uani 1 1 d D U . . .
O1 O 0.3194(17) 1.4481(16) 0.4278(10) 0.263(11) Uani 1 1 d D U . . .
C187 C 0.3421(13) 1.3917(15) 0.3376(10) 0.205(11) Uani 1 1 d D U . . .
H18A H 0.394565 1.361910 0.320264 0.307 Uiso 1 1 calc R U . . .
H18B H 0.284015 1.349753 0.345649 0.307 Uiso 1 1 calc R U . . .
H18C H 0.325001 1.453681 0.311245 0.307 Uiso 1 1 calc R U . . .
C189 C 0.4855(14) 1.3752(14) 0.4206(10) 0.181(10) Uani 1 1 d D U . . .
H18D H 0.521480 1.347342 0.393782 0.272 Uiso 1 1 calc R U . . .
H18E H 0.521920 1.430791 0.424683 0.272 Uiso 1 1 calc R U . . .
H18F H 0.478498 1.327167 0.457722 0.272 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.332(10) . ?
C1 N2 1.347(11) . ?
C1 Au1 2.057(9) . ?
C2 N1 1.509(11) . ?
C2 C7 1.525(11) . ?
C2 C3 1.531(14) . ?
C2 C6 1.543(11) . ?
C3 C4 1.545(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.521(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.489(11) . ?
C5 C6 1.521(12) . ?
C5 H5 0.9800 . ?
C6 C9 1.522(14) . ?
C6 C8 1.553(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.468(10) . ?
C10 C11 1.507(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.382(13) . ?
C11 C12 1.414(13) . ?
C12 C13 1.363(16) . ?
C12 P1 1.863(12) . ?
C13 C14 1.366(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.374(12) . ?
C17 C22 1.395(14) . ?
C17 P1 1.828(10) . ?
C18 C19 1.388(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.352(13) . ?
C23 C24 1.378(13) . ?
C23 P1 1.832(9) . ?
C24 C25 1.385(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.398(12) . ?
C29 C34 1.400(12) . ?
C29 C042 1.507(15) . ?
C30 C31 1.389(13) . ?
C30 P4 1.843(9) . ?
C030 C182 1.375(14) . ?
C030 C186 1.398(15) . ?
C030 H030 0.9300 . ?
C31 C32 1.385(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(13) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.389(14) . ?
C35 C40 1.392(16) . ?
C35 P4 1.836(10) . ?
C36 C37 1.381(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.398(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.360(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.393(13) . ?
C41 C42 1.409(14) . ?
C41 P4 1.826(11) . ?
C042 N2 1.491(12) . ?
C042 H04A 0.9700 . ?
C042 H04B 0.9700 . ?
C42 C43 1.395(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(13) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N3 1.342(11) . ?
C47 N4 1.362(11) . ?
C47 Au1 2.042(9) . ?
C48 C49 1.515(14) . ?
C48 C53 1.522(14) . ?
C48 N3 1.524(12) . ?
C48 C52 1.565(14) . ?
C49 C50 1.555(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.526(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N4 1.497(12) . ?
C51 C52 1.532(14) . ?
C51 H51 0.9800 . ?
C52 C54 1.536(15) . ?
C52 C55 1.549(15) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N3 1.448(11) . ?
C56 C57 1.531(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C62 1.389(12) . ?
C57 C58 1.400(12) . ?
C58 C59 1.422(13) . ?
C58 P3 1.817(11) . ?
C59 C60 1.363(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.367(16) . ?
C60 H60 0.9300 . ?
C61 C62 1.404(14) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.377(17) . ?
C63 C64 1.404(17) . ?
C63 P3 1.815(11) . ?
C64 C65 1.372(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.40(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.43(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.42(2) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C74 1.392(16) . ?
C69 C70 1.402(15) . ?
C69 P3 1.803(11) . ?
C70 C71 1.384(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.39(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.355(18) . ?
C72 H72 0.9300 . ?
C73 C74 1.416(17) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 N4 1.437(13) . ?
C75 C76 1.524(14) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C81 1.406(16) . ?
C76 C77 1.411(14) . ?
C77 C78 1.382(12) . ?
C77 P2 1.836(10) . ?
C78 C79 1.386(14) . ?
C78 H78 0.9300 . ?
C79 C80 1.394(16) . ?
C79 H79 0.9300 . ?
C80 C81 1.387(15) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C87 1.353(15) . ?
C82 C83 1.440(14) . ?
C82 P2 1.825(11) . ?
C83 C84 1.391(15) . ?
C83 H83 0.9300 . ?
C84 C85 1.358(16) . ?
C84 H84 0.9300 . ?
C85 C86 1.392(15) . ?
C85 H85 0.9300 . ?
C86 C87 1.401(16) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C93 1.394(16) . ?
C88 C89 1.435(17) . ?
C88 P2 1.780(13) . ?
C89 C90 1.40(2) . ?
C89 H89 0.9300 . ?
C90 C91 1.32(2) . ?
C90 H90 0.9300 . ?
C91 C92 1.38(2) . ?
C91 H91 0.9300 . ?
C92 C93 1.425(18) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 N6 1.341(11) . ?
C94 N5 1.356(11) . ?
C94 Au2 2.039(9) . ?
C95 N5 1.488(13) . ?
C95 C100 1.526(15) . ?
C95 C99 1.549(17) . ?
C95 C96 1.574(15) . ?
C96 C97 1.532(14) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.506(14) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 N6 1.475(12) . ?
C98 C99 1.530(14) . ?
C98 H98 0.9800 . ?
C99 C101 1.537(16) . ?
C99 C102 1.575(16) . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
C102 H10K 0.9600 . ?
C103 N5 1.457(12) . ?
C103 C104 1.512(11) . ?
C103 H10L 0.9700 . ?
C103 H10M 0.9700 . ?
C104 C105 1.399(13) . ?
C104 C109 1.410(13) . ?
C105 C106 1.363(12) . ?
C105 P5 1.855(10) . ?
C106 C107 1.389(14) . ?
C106 H106 0.9300 . ?
C107 C108 1.388(16) . ?
C107 H107 0.9300 . ?
C108 C109 1.364(14) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 C115 1.377(15) . ?
C110 C111 1.404(14) . ?
C110 P5 1.820(11) . ?
C111 C112 1.378(17) . ?
C111 H111 0.9300 . ?
C112 C113 1.364(18) . ?
C112 H112 0.9300 . ?
C113 C114 1.361(16) . ?
C113 H113 0.9300 . ?
C114 C115 1.400(15) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C116 C121 1.378(15) . ?
C116 C117 1.385(16) . ?
C116 P5 1.835(11) . ?
C117 C118 1.365(19) . ?
C117 H117 0.9300 . ?
C118 C119 1.38(2) . ?
C118 H118 0.9300 . ?
C119 C120 1.352(19) . ?
C119 H119 0.9300 . ?
C120 C121 1.420(18) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 N6 1.460(13) . ?
C122 C123 1.524(15) . ?
C122 H12A 0.9700 . ?
C122 H12B 0.9700 . ?
C123 C128 1.386(16) . ?
C123 C124 1.395(14) . ?
C124 C125 1.402(12) . ?
C124 P6 1.858(10) . ?
C125 C126 1.359(14) . ?
C125 H125 0.9300 . ?
C126 C127 1.394(16) . ?
C126 H126 0.9300 . ?
C127 C128 1.368(16) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
C129 C130 1.393(15) . ?
C129 C134 1.424(16) . ?
C129 P6 1.820(11) . ?
C130 C131 1.401(12) . ?
C130 H130 0.9300 . ?
C131 C132 1.390(14) . ?
C131 H131 0.9300 . ?
C132 C133 1.387(14) . ?
C132 H132 0.9300 . ?
C133 C134 1.388(15) . ?
C133 H133 0.9300 . ?
C134 H134 0.9300 . ?
C135 C140 1.378(13) . ?
C135 C136 1.440(14) . ?
C135 P6 1.795(10) . ?
C136 C137 1.362(15) . ?
C136 H136 0.9300 . ?
C137 C138 1.389(16) . ?
C137 H137 0.9300 . ?
C138 C139 1.374(16) . ?
C138 H138 0.9300 . ?
C139 C140 1.388(15) . ?
C139 H139 0.9300 . ?
C140 H140 0.9300 . ?
C141 N8 1.328(10) . ?
C141 N7 1.349(10) . ?
C141 Au2 2.039(8) . ?
C142 C147 1.532(12) . ?
C142 N7 1.532(10) . ?
C142 C146 1.548(13) . ?
C142 C143 1.559(17) . ?
C143 C144 1.584(16) . ?
C143 H14A 0.9700 . ?
C143 H14B 0.9700 . ?
C144 C145 1.486(16) . ?
C144 H14C 0.9700 . ?
C144 H14D 0.9700 . ?
C145 N8 1.504(11) . ?
C145 C146 1.554(14) . ?
C145 H145 0.9800 . ?
C146 C149 1.519(16) . ?
C146 C148 1.568(13) . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C147 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?
C148 H14J 0.9600 . ?
C149 H14K 0.9600 . ?
C149 H14L 0.9600 . ?
C149 H14M 0.9600 . ?
C150 N7 1.467(10) . ?
C150 C151 1.531(13) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C151 C156 1.374(13) . ?
C151 C152 1.408(13) . ?
C152 C153 1.382(13) . ?
C152 P7 1.854(10) . ?
C153 C154 1.364(13) . ?
C153 H153 0.9300 . ?
C154 C155 1.384(13) . ?
C154 H154 0.9300 . ?
C155 C156 1.408(13) . ?
C155 H155 0.9300 . ?
C156 H156 0.9300 . ?
C157 C158 1.385(15) . ?
C157 C162 1.391(13) . ?
C157 P7 1.817(10) . ?
C158 C159 1.373(14) . ?
C158 H158 0.9300 . ?
C159 C160 1.357(16) . ?
C159 H159 0.9300 . ?
C160 C161 1.340(19) . ?
C160 H160 0.9300 . ?
C161 C162 1.396(15) . ?
C161 H161 0.9300 . ?
C162 H162 0.9300 . ?
C163 C164 1.374(13) . ?
C163 C168 1.405(13) . ?
C163 P7 1.832(10) . ?
C164 C165 1.423(16) . ?
C164 H164 0.9300 . ?
C165 C166 1.347(16) . ?
C165 H165 0.9300 . ?
C166 C167 1.335(15) . ?
C166 H166 0.9300 . ?
C167 C168 1.364(14) . ?
C167 H167 0.9300 . ?
C168 H168 0.9300 . ?
C169 N8 1.458(12) . ?
C169 C170 1.537(15) . ?
C169 H16A 0.9700 . ?
C169 H16B 0.9700 . ?
C170 C171 1.376(13) . ?
C170 C175 1.399(12) . ?
C171 C172 1.401(13) . ?
C171 P8 1.856(9) . ?
C172 C173 1.398(12) . ?
C172 H172 0.9300 . ?
C173 C174 1.352(13) . ?
C173 H173 0.9300 . ?
C174 C175 1.381(13) . ?
C174 H174 0.9300 . ?
C175 H175 0.9300 . ?
C176 C177 1.387(14) . ?
C176 C181 1.394(16) . ?
C176 P8 1.822(9) . ?
C177 C178 1.386(15) . ?
C177 H177 0.9300 . ?
C178 C179 1.385(15) . ?
C178 H178 0.9300 . ?
C179 C180 1.368(14) . ?
C179 H179 0.9300 . ?
C180 C181 1.387(16) . ?
C180 H180 0.9300 . ?
C181 H181 0.9300 . ?
C182 C183 1.404(15) . ?
C182 P8 1.839(10) . ?
C183 C184 1.378(15) . ?
C183 H183 0.9300 . ?
C184 C185 1.380(17) . ?
C184 H184 0.9300 . ?
C185 C186 1.360(18) . ?
C185 H185 0.9300 . ?
C186 H186 0.9300 . ?
F1 P9 1.548(11) . ?
F2 P9 1.544(8) . ?
F3 P9 1.519(12) . ?
F4 P9 1.540(8) . ?
F5 P9 1.632(9) . ?
F6 P9 1.518(9) . ?
F7 P10 1.602(8) . ?
F8 P10 1.591(6) . ?
F9 P10 1.591(8) . ?
F10 P10 1.607(6) . ?
F11 P10 1.600(7) . ?
F12 P10 1.569(7) . ?
C188 O1 1.310(12) . ?
C188 C189 1.556(12) . ?
C188 C187 1.602(12) . ?
C187 H18A 0.9600 . ?
C187 H18B 0.9600 . ?
C187 H18C 0.9600 . ?
C189 H18D 0.9600 . ?
C189 H18E 0.9600 . ?
C189 H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 116.3(8) . . ?
N1 C1 Au1 118.9(6) . . ?
N2 C1 Au1 122.8(6) . . ?
N1 C2 C7 111.1(7) . . ?
N1 C2 C3 106.7(7) . . ?
C7 C2 C3 114.0(8) . . ?
N1 C2 C6 106.1(7) . . ?
C7 C2 C6 114.0(7) . . ?
C3 C2 C6 104.2(7) . . ?
C2 C3 C4 104.6(8) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 104.2(8) . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N2 C5 C6 107.4(8) . . ?
N2 C5 C4 110.7(8) . . ?
C6 C5 C4 105.2(7) . . ?
N2 C5 H5 111.1 . . ?
C6 C5 H5 111.1 . . ?
C4 C5 H5 111.1 . . ?
C5 C6 C9 115.4(8) . . ?
C5 C6 C2 97.6(7) . . ?
C9 C6 C2 116.3(8) . . ?
C5 C6 C8 109.0(8) . . ?
C9 C6 C8 107.1(8) . . ?
C2 C6 C8 111.3(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 118.1(7) . . ?
N1 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
N1 C10 H10B 107.8 . . ?
C11 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C16 C11 C12 118.7(9) . . ?
C16 C11 C10 121.5(8) . . ?
C12 C11 C10 119.8(9) . . ?
C13 C12 C11 120.1(11) . . ?
C13 C12 P1 123.0(9) . . ?
C11 C12 P1 116.6(8) . . ?
C12 C13 C14 120.6(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.8(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 118.8(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C11 C16 C15 121.0(9) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 117.2(9) . . ?
C18 C17 P1 124.7(8) . . ?
C22 C17 P1 118.1(7) . . ?
C17 C18 C19 121.2(11) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 120.8(12) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.6(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.0(11) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 121.2(10) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C28 C23 C24 119.4(9) . . ?
C28 C23 P1 123.6(8) . . ?
C24 C23 P1 116.8(7) . . ?
C23 C24 C25 121.6(9) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 118.5(10) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.1(10) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.3(11) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 121.2(11) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C34 119.5(8) . . ?
C30 C29 C042 122.3(8) . . ?
C34 C29 C042 118.0(8) . . ?
C31 C30 C29 118.3(8) . . ?
C31 C30 P4 122.7(7) . . ?
C29 C30 P4 118.9(7) . . ?
C182 C030 C186 120.3(12) . . ?
C182 C030 H030 119.9 . . ?
C186 C030 H030 119.9 . . ?
C32 C31 C30 122.7(9) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 119.8(9) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C36 C35 C40 118.2(10) . . ?
C36 C35 P4 115.4(8) . . ?
C40 C35 P4 126.3(7) . . ?
C37 C36 C35 119.9(11) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.9(10) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.7(10) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.0(11) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C35 122.2(11) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
C46 C41 C42 117.9(9) . . ?
C46 C41 P4 118.3(8) . . ?
C42 C41 P4 123.8(7) . . ?
N2 C042 C29 113.9(10) . . ?
N2 C042 H04A 108.8 . . ?
C29 C042 H04A 108.8 . . ?
N2 C042 H04B 108.8 . . ?
C29 C042 H04B 108.8 . . ?
H04A C042 H04B 107.7 . . ?
C43 C42 C41 121.3(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 118.8(10) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 121.0(9) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 120.3(9) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.7(10) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
N3 C47 N4 115.9(8) . . ?
N3 C47 Au1 119.7(6) . . ?
N4 C47 Au1 123.8(6) . . ?
C49 C48 C53 116.2(9) . . ?
C49 C48 N3 107.4(8) . . ?
C53 C48 N3 111.1(8) . . ?
C49 C48 C52 103.6(8) . . ?
C53 C48 C52 112.2(9) . . ?
N3 C48 C52 105.4(7) . . ?
C48 C49 C50 104.6(8) . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C51 C50 C49 105.0(8) . . ?
C51 C50 H50A 110.8 . . ?
C49 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C49 C50 H50B 110.8 . . ?
H50A C50 H50B 108.8 . . ?
N4 C51 C50 110.9(9) . . ?
N4 C51 C52 107.3(7) . . ?
C50 C51 C52 104.6(8) . . ?
N4 C51 H51 111.3 . . ?
C50 C51 H51 111.3 . . ?
C52 C51 H51 111.3 . . ?
C51 C52 C54 114.8(9) . . ?
C51 C52 C55 108.8(8) . . ?
C54 C52 C55 108.1(9) . . ?
C51 C52 C48 97.8(8) . . ?
C54 C52 C48 116.6(9) . . ?
C55 C52 C48 110.2(8) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N3 C56 C57 117.9(8) . . ?
N3 C56 H56A 107.8 . . ?
C57 C56 H56A 107.8 . . ?
N3 C56 H56B 107.8 . . ?
C57 C56 H56B 107.8 . . ?
H56A C56 H56B 107.2 . . ?
C62 C57 C58 120.3(8) . . ?
C62 C57 C56 119.6(8) . . ?
C58 C57 C56 119.9(8) . . ?
C57 C58 C59 117.7(9) . . ?
C57 C58 P3 118.2(7) . . ?
C59 C58 P3 124.1(8) . . ?
C60 C59 C58 121.1(10) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.0(10) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 119.7(11) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C57 C62 C61 120.2(10) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C68 C63 C64 118.7(11) . . ?
C68 C63 P3 124.0(11) . . ?
C64 C63 P3 117.3(8) . . ?
C65 C64 C63 123.3(11) . . ?
C65 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C64 C65 C66 117.3(15) . . ?
C64 C65 H65 121.4 . . ?
C66 C65 H65 121.4 . . ?
C65 C66 C67 122.5(16) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C68 C67 C66 116.2(16) . . ?
C68 C67 H67 121.9 . . ?
C66 C67 H67 121.9 . . ?
C63 C68 C67 121.8(17) . . ?
C63 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C74 C69 C70 117.6(11) . . ?
C74 C69 P3 123.4(9) . . ?
C70 C69 P3 118.9(10) . . ?
C71 C70 C69 121.8(12) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 118.5(13) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
C73 C72 C71 122.4(14) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72 C73 C74 118.6(13) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C69 C74 C73 121.1(11) . . ?
C69 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
N4 C75 C76 113.3(9) . . ?
N4 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
N4 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C81 C76 C77 120.0(10) . . ?
C81 C76 C75 119.3(10) . . ?
C77 C76 C75 120.8(9) . . ?
C78 C77 C76 118.0(9) . . ?
C78 C77 P2 123.7(8) . . ?
C76 C77 P2 118.3(7) . . ?
C77 C78 C79 122.9(10) . . ?
C77 C78 H78 118.6 . . ?
C79 C78 H78 118.6 . . ?
C78 C79 C80 118.7(9) . . ?
C78 C79 H79 120.7 . . ?
C80 C79 H79 120.7 . . ?
C81 C80 C79 120.4(10) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C76 120.1(12) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C87 C82 C83 117.1(10) . . ?
C87 C82 P2 127.0(9) . . ?
C83 C82 P2 115.9(8) . . ?
C84 C83 C82 120.7(11) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C85 C84 C83 120.1(11) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.4(11) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C87 119.3(11) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
C82 C87 C86 122.4(11) . . ?
C82 C87 H87 118.8 . . ?
C86 C87 H87 118.8 . . ?
C93 C88 C89 116.3(13) . . ?
C93 C88 P2 121.8(8) . . ?
C89 C88 P2 120.4(10) . . ?
C90 C89 C88 119.4(15) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C91 C90 C89 123.2(19) . . ?
C91 C90 H90 118.4 . . ?
C89 C90 H90 118.4 . . ?
C90 C91 C92 120(2) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C93 119.4(16) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C88 C93 C92 121.7(12) . . ?
C88 C93 H93 119.2 . . ?
C92 C93 H93 119.2 . . ?
N6 C94 N5 116.6(8) . . ?
N6 C94 Au2 122.3(6) . . ?
N5 C94 Au2 119.2(6) . . ?
N5 C95 C100 110.9(9) . . ?
N5 C95 C99 106.9(8) . . ?
C100 C95 C99 115.1(11) . . ?
N5 C95 C96 107.1(9) . . ?
C100 C95 C96 112.5(10) . . ?
C99 C95 C96 103.7(9) . . ?
C97 C96 C95 103.3(9) . . ?
C97 C96 H96A 111.1 . . ?
C95 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
C95 C96 H96B 111.1 . . ?
H96A C96 H96B 109.1 . . ?
C98 C97 C96 106.4(8) . . ?
C98 C97 H97A 110.5 . . ?
C96 C97 H97A 110.5 . . ?
C98 C97 H97B 110.5 . . ?
C96 C97 H97B 110.5 . . ?
H97A C97 H97B 108.6 . . ?
N6 C98 C97 110.1(9) . . ?
N6 C98 C99 107.9(8) . . ?
C97 C98 C99 103.9(9) . . ?
N6 C98 H98 111.6 . . ?
C97 C98 H98 111.6 . . ?
C99 C98 H98 111.6 . . ?
C98 C99 C101 110.4(9) . . ?
C98 C99 C95 97.9(9) . . ?
C101 C99 C95 113.0(11) . . ?
C98 C99 C102 114.4(10) . . ?
C101 C99 C102 105.0(11) . . ?
C95 C99 C102 116.3(10) . . ?
C95 C100 H10C 109.5 . . ?
C95 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C95 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
C99 C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C99 C102 H10K 109.5 . . ?
H10I C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
N5 C103 C104 117.3(8) . . ?
N5 C103 H10L 108.0 . . ?
C104 C103 H10L 108.0 . . ?
N5 C103 H10M 108.0 . . ?
C104 C103 H10M 108.0 . . ?
H10L C103 H10M 107.2 . . ?
C105 C104 C109 117.8(8) . . ?
C105 C104 C103 121.0(9) . . ?
C109 C104 C103 121.1(8) . . ?
C106 C105 C104 120.6(9) . . ?
C106 C105 P5 122.6(8) . . ?
C104 C105 P5 116.8(7) . . ?
C105 C106 C107 121.1(10) . . ?
C105 C106 H106 119.5 . . ?
C107 C106 H106 119.5 . . ?
C108 C107 C106 119.3(10) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 H107 120.4 . . ?
C109 C108 C107 120.0(11) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C104 121.2(10) . . ?
C108 C109 H109 119.4 . . ?
C104 C109 H109 119.4 . . ?
C115 C110 C111 117.4(11) . . ?
C115 C110 P5 117.6(8) . . ?
C111 C110 P5 124.5(9) . . ?
C112 C111 C110 121.3(12) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C113 C112 C111 120.3(12) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 119.6(11) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 120.9(12) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C110 C115 C114 120.5(11) . . ?
C110 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C121 C116 C117 117.9(11) . . ?
C121 C116 P5 123.7(8) . . ?
C117 C116 P5 118.4(10) . . ?
C118 C117 C116 121.2(14) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 120.2(13) . . ?
C117 C118 H118 119.9 . . ?
C119 C118 H118 119.9 . . ?
C120 C119 C118 121.2(15) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C119 C120 C121 118.2(15) . . ?
C119 C120 H120 120.9 . . ?
C121 C120 H120 120.9 . . ?
C116 C121 C120 121.4(12) . . ?
C116 C121 H121 119.3 . . ?
C120 C121 H121 119.3 . . ?
N6 C122 C123 113.2(9) . . ?
N6 C122 H12A 108.9 . . ?
C123 C122 H12A 108.9 . . ?
N6 C122 H12B 108.9 . . ?
C123 C122 H12B 108.9 . . ?
H12A C122 H12B 107.8 . . ?
C128 C123 C124 119.0(10) . . ?
C128 C123 C122 119.6(11) . . ?
C124 C123 C122 121.4(10) . . ?
C123 C124 C125 118.6(9) . . ?
C123 C124 P6 120.3(7) . . ?
C125 C124 P6 121.1(8) . . ?
C126 C125 C124 121.1(10) . . ?
C126 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C125 C126 C127 120.5(10) . . ?
C125 C126 H126 119.7 . . ?
C127 C126 H126 119.7 . . ?
C128 C127 C126 118.5(12) . . ?
C128 C127 H127 120.8 . . ?
C126 C127 H127 120.8 . . ?
C127 C128 C123 122.1(13) . . ?
C127 C128 H128 118.9 . . ?
C123 C128 H128 118.9 . . ?
C130 C129 C134 117.4(10) . . ?
C130 C129 P6 116.7(8) . . ?
C134 C129 P6 125.9(9) . . ?
C129 C130 C131 121.0(9) . . ?
C129 C130 H130 119.5 . . ?
C131 C130 H130 119.5 . . ?
C132 C131 C130 120.7(10) . . ?
C132 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C133 C132 C131 119.2(9) . . ?
C133 C132 H132 120.4 . . ?
C131 C132 H132 120.4 . . ?
C132 C133 C134 120.5(10) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C133 C134 C129 121.1(11) . . ?
C133 C134 H134 119.5 . . ?
C129 C134 H134 119.5 . . ?
C140 C135 C136 116.0(10) . . ?
C140 C135 P6 119.4(8) . . ?
C136 C135 P6 124.5(7) . . ?
C137 C136 C135 120.4(10) . . ?
C137 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C136 C137 C138 121.5(12) . . ?
C136 C137 H137 119.2 . . ?
C138 C137 H137 119.2 . . ?
C139 C138 C137 119.4(11) . . ?
C139 C138 H138 120.3 . . ?
C137 C138 H138 120.3 . . ?
C138 C139 C140 119.3(11) . . ?
C138 C139 H139 120.3 . . ?
C140 C139 H139 120.3 . . ?
C135 C140 C139 123.3(11) . . ?
C135 C140 H140 118.4 . . ?
C139 C140 H140 118.4 . . ?
N8 C141 N7 116.6(7) . . ?
N8 C141 Au2 122.9(6) . . ?
N7 C141 Au2 118.9(6) . . ?
C147 C142 N7 109.3(7) . . ?
C147 C142 C146 114.6(8) . . ?
N7 C142 C146 106.2(7) . . ?
C147 C142 C143 114.7(9) . . ?
N7 C142 C143 105.6(8) . . ?
C146 C142 C143 105.7(9) . . ?
C142 C143 C144 101.7(9) . . ?
C142 C143 H14A 111.4 . . ?
C144 C143 H14A 111.4 . . ?
C142 C143 H14B 111.4 . . ?
C144 C143 H14B 111.4 . . ?
H14A C143 H14B 109.3 . . ?
C145 C144 C143 106.3(9) . . ?
C145 C144 H14C 110.5 . . ?
C143 C144 H14C 110.5 . . ?
C145 C144 H14D 110.5 . . ?
C143 C144 H14D 110.5 . . ?
H14C C144 H14D 108.7 . . ?
C144 C145 N8 111.5(8) . . ?
C144 C145 C146 105.5(8) . . ?
N8 C145 C146 106.8(8) . . ?
C144 C145 H145 111.0 . . ?
N8 C145 H145 111.0 . . ?
C146 C145 H145 111.0 . . ?
C149 C146 C142 115.6(8) . . ?
C149 C146 C145 116.3(9) . . ?
C142 C146 C145 96.8(8) . . ?
C149 C146 C148 107.9(9) . . ?
C142 C146 C148 111.4(8) . . ?
C145 C146 C148 108.5(9) . . ?
C142 C147 H14E 109.5 . . ?
C142 C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C142 C147 H14G 109.5 . . ?
H14E C147 H14G 109.5 . . ?
H14F C147 H14G 109.5 . . ?
C146 C148 H14H 109.5 . . ?
C146 C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C146 C148 H14J 109.5 . . ?
H14H C148 H14J 109.5 . . ?
H14I C148 H14J 109.5 . . ?
C146 C149 H14K 109.5 . . ?
C146 C149 H14L 109.5 . . ?
H14K C149 H14L 109.5 . . ?
C146 C149 H14M 109.5 . . ?
H14K C149 H14M 109.5 . . ?
H14L C149 H14M 109.5 . . ?
N7 C150 C151 117.1(8) . . ?
N7 C150 H15A 108.0 . . ?
C151 C150 H15A 108.0 . . ?
N7 C150 H15B 108.0 . . ?
C151 C150 H15B 108.0 . . ?
H15A C150 H15B 107.3 . . ?
C156 C151 C152 119.5(9) . . ?
C156 C151 C150 121.7(8) . . ?
C152 C151 C150 118.7(9) . . ?
C153 C152 C151 118.8(9) . . ?
C153 C152 P7 122.4(7) . . ?
C151 C152 P7 118.5(8) . . ?
C154 C153 C152 121.4(9) . . ?
C154 C153 H153 119.3 . . ?
C152 C153 H153 119.3 . . ?
C153 C154 C155 120.9(10) . . ?
C153 C154 H154 119.6 . . ?
C155 C154 H154 119.6 . . ?
C154 C155 C156 118.2(9) . . ?
C154 C155 H155 120.9 . . ?
C156 C155 H155 120.9 . . ?
C151 C156 C155 121.1(8) . . ?
C151 C156 H156 119.4 . . ?
C155 C156 H156 119.4 . . ?
C158 C157 C162 116.9(10) . . ?
C158 C157 P7 117.3(7) . . ?
C162 C157 P7 125.7(9) . . ?
C159 C158 C157 121.5(10) . . ?
C159 C158 H158 119.3 . . ?
C157 C158 H158 119.3 . . ?
C160 C159 C158 120.9(12) . . ?
C160 C159 H159 119.5 . . ?
C158 C159 H159 119.5 . . ?
C161 C160 C159 119.1(11) . . ?
C161 C160 H160 120.5 . . ?
C159 C160 H160 120.5 . . ?
C160 C161 C162 121.6(12) . . ?
C160 C161 H161 119.2 . . ?
C162 C161 H161 119.2 . . ?
C157 C162 C161 119.9(12) . . ?
C157 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C164 C163 C168 118.0(10) . . ?
C164 C163 P7 124.6(8) . . ?
C168 C163 P7 117.2(7) . . ?
C163 C164 C165 119.7(11) . . ?
C163 C164 H164 120.2 . . ?
C165 C164 H164 120.2 . . ?
C166 C165 C164 119.6(11) . . ?
C166 C165 H165 120.2 . . ?
C164 C165 H165 120.2 . . ?
C167 C166 C165 121.2(11) . . ?
C167 C166 H166 119.4 . . ?
C165 C166 H166 119.4 . . ?
C166 C167 C168 121.0(12) . . ?
C166 C167 H167 119.5 . . ?
C168 C167 H167 119.5 . . ?
C167 C168 C163 120.5(10) . . ?
C167 C168 H168 119.7 . . ?
C163 C168 H168 119.7 . . ?
N8 C169 C170 113.1(9) . . ?
N8 C169 H16A 109.0 . . ?
C170 C169 H16A 109.0 . . ?
N8 C169 H16B 109.0 . . ?
C170 C169 H16B 109.0 . . ?
H16A C169 H16B 107.8 . . ?
C171 C170 C175 119.5(9) . . ?
C171 C170 C169 123.0(8) . . ?
C175 C170 C169 117.5(9) . . ?
C170 C171 C172 118.8(8) . . ?
C170 C171 P8 119.3(7) . . ?
C172 C171 P8 121.8(7) . . ?
C173 C172 C171 120.5(9) . . ?
C173 C172 H172 119.7 . . ?
C171 C172 H172 119.7 . . ?
C174 C173 C172 120.2(9) . . ?
C174 C173 H173 119.9 . . ?
C172 C173 H173 119.9 . . ?
C173 C174 C175 119.7(8) . . ?
C173 C174 H174 120.1 . . ?
C175 C174 H174 120.1 . . ?
C174 C175 C170 121.2(9) . . ?
C174 C175 H175 119.4 . . ?
C170 C175 H175 119.4 . . ?
C177 C176 C181 116.6(10) . . ?
C177 C176 P8 117.7(8) . . ?
C181 C176 P8 125.6(8) . . ?
C178 C177 C176 122.8(11) . . ?
C178 C177 H177 118.6 . . ?
C176 C177 H177 118.6 . . ?
C179 C178 C177 118.7(10) . . ?
C179 C178 H178 120.6 . . ?
C177 C178 H178 120.6 . . ?
C180 C179 C178 120.1(10) . . ?
C180 C179 H179 119.9 . . ?
C178 C179 H179 119.9 . . ?
C179 C180 C181 120.4(11) . . ?
C179 C180 H180 119.8 . . ?
C181 C180 H180 119.8 . . ?
C180 C181 C176 121.4(11) . . ?
C180 C181 H181 119.3 . . ?
C176 C181 H181 119.3 . . ?
C030 C182 C183 119.4(10) . . ?
C030 C182 P8 117.5(9) . . ?
C183 C182 P8 123.1(8) . . ?
C184 C183 C182 119.0(11) . . ?
C184 C183 H183 120.5 . . ?
C182 C183 H183 120.5 . . ?
C183 C184 C185 121.3(12) . . ?
C183 C184 H184 119.3 . . ?
C185 C184 H184 119.3 . . ?
C186 C185 C184 119.7(11) . . ?
C186 C185 H185 120.2 . . ?
C184 C185 H185 120.2 . . ?
C185 C186 C030 120.2(12) . . ?
C185 C186 H186 119.9 . . ?
C030 C186 H186 119.9 . . ?
C1 N1 C10 116.6(7) . . ?
C1 N1 C2 123.7(7) . . ?
C10 N1 C2 117.0(6) . . ?
C1 N2 C5 121.0(7) . . ?
C1 N2 C042 122.4(8) . . ?
C5 N2 C042 116.3(7) . . ?
C47 N3 C56 117.2(8) . . ?
C47 N3 C48 124.8(7) . . ?
C56 N3 C48 116.7(7) . . ?
C47 N4 C75 120.9(9) . . ?
C47 N4 C51 120.5(7) . . ?
C75 N4 C51 117.6(8) . . ?
C94 N5 C103 116.9(8) . . ?
C94 N5 C95 122.1(8) . . ?
C103 N5 C95 119.2(8) . . ?
C94 N6 C122 121.3(8) . . ?
C94 N6 C98 122.2(8) . . ?
C122 N6 C98 116.3(8) . . ?
C141 N7 C150 116.8(7) . . ?
C141 N7 C142 123.5(7) . . ?
C150 N7 C142 117.3(7) . . ?
C141 N8 C169 121.2(8) . . ?
C141 N8 C145 121.3(7) . . ?
C169 N8 C145 117.0(7) . . ?
C17 P1 C23 101.7(4) . . ?
C17 P1 C12 104.1(5) . . ?
C23 P1 C12 103.7(5) . . ?
C88 P2 C82 102.3(5) . . ?
C88 P2 C77 103.8(5) . . ?
C82 P2 C77 102.0(5) . . ?
C69 P3 C63 103.7(5) . . ?
C69 P3 C58 99.3(5) . . ?
C63 P3 C58 105.4(5) . . ?
C41 P4 C35 101.8(5) . . ?
C41 P4 C30 101.8(4) . . ?
C35 P4 C30 102.6(4) . . ?
C110 P5 C116 104.7(5) . . ?
C110 P5 C105 105.5(5) . . ?
C116 P5 C105 100.5(5) . . ?
C135 P6 C129 101.9(5) . . ?
C135 P6 C124 102.5(4) . . ?
C129 P6 C124 103.4(5) . . ?
C157 P7 C163 103.5(4) . . ?
C157 P7 C152 102.4(4) . . ?
C163 P7 C152 103.4(5) . . ?
C176 P8 C182 101.6(5) . . ?
C176 P8 C171 104.5(4) . . ?
C182 P8 C171 99.4(4) . . ?
F6 P9 F3 88.1(8) . . ?
F6 P9 F4 91.6(5) . . ?
F3 P9 F4 88.7(8) . . ?
F6 P9 F2 91.3(5) . . ?
F3 P9 F2 88.8(8) . . ?
F4 P9 F2 176.1(7) . . ?
F6 P9 F1 104.3(7) . . ?
F3 P9 F1 167.6(8) . . ?
F4 P9 F1 90.4(6) . . ?
F2 P9 F1 91.4(7) . . ?
F6 P9 F5 174.7(7) . . ?
F3 P9 F5 86.6(6) . . ?
F4 P9 F5 88.3(5) . . ?
F2 P9 F5 88.6(5) . . ?
F1 P9 F5 81.0(6) . . ?
F12 P10 F8 91.2(4) . . ?
F12 P10 F9 91.6(5) . . ?
F8 P10 F9 90.5(4) . . ?
F12 P10 F11 178.8(4) . . ?
F8 P10 F11 89.9(4) . . ?
F9 P10 F11 88.0(4) . . ?
F12 P10 F7 90.7(5) . . ?
F8 P10 F7 90.2(4) . . ?
F9 P10 F7 177.6(5) . . ?
F11 P10 F7 89.6(4) . . ?
F12 P10 F10 89.0(4) . . ?
F8 P10 F10 179.5(4) . . ?
F9 P10 F10 89.1(4) . . ?
F11 P10 F10 89.9(4) . . ?
F7 P10 F10 90.2(4) . . ?
C47 Au1 C1 170.8(3) . . ?
C141 Au2 C94 167.2(3) . . ?
O1 C188 C189 118.3(19) . . ?
O1 C188 C187 119.6(17) . . ?
C189 C188 C187 122.0(12) . . ?
C188 C187 H18A 109.5 . . ?
C188 C187 H18B 109.5 . . ?
H18A C187 H18B 109.5 . . ?
C188 C187 H18C 109.5 . . ?
H18A C187 H18C 109.5 . . ?
H18B C187 H18C 109.5 . . ?
C188 C189 H18D 109.5 . . ?
C188 C189 H18E 109.5 . . ?
H18D C189 H18E 109.5 . . ?
C188 C189 H18F 109.5 . . ?
H18D C189 H18F 109.5 . . ?
H18E C189 H18F 109.5 . . ?

_refine_diff_density_max         2.412
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_pdn1704
_database_code_depnum_ccdc_archive 'CCDC 1877817'
_audit_update_record             
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H56 Au2 I2 N4'
_chemical_formula_sum            'C38 H56 Au2 I2 N4'
_chemical_formula_weight         1216.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   7.9564(2)
_cell_length_b                   19.0099(4)
_cell_length_c                   13.4208(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                90
_cell_volume                     2012.18(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10470
_cell_measurement_theta_min      3.2130
_cell_measurement_theta_max      28.9520

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    8.847
_shelx_estimated_absorpt_T_min   0.204
_shelx_estimated_absorpt_T_max   0.347
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20186
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9523
_reflns_number_gt                8835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.780
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+1.3833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9523
_refine_ls_number_parameters     429
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7044(11) 0.1652(5) 0.2590(6) 0.0207(17) Uani 1 1 d . . . . .
C2 C 0.7672(13) 0.0544(5) 0.3544(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8471(13) 0.0139(5) 0.2720(7) 0.034(2) Uani 1 1 d . . . . .
H3A H 0.946846 0.039531 0.253570 0.040 Uiso 1 1 calc R U . . .
H3B H 0.883345 -0.033673 0.295909 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7066(13) 0.0092(5) 0.1814(7) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.745204 0.029518 0.120338 0.042 Uiso 1 1 calc R U . . .
H4B H 0.671615 -0.040171 0.167614 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5607(12) 0.0526(4) 0.2144(6) 0.0254(18) Uani 1 1 d . . . . .
H5 H 0.448365 0.037010 0.179068 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5746(13) 0.0394(5) 0.3286(7) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.9304(12) 0.1672(6) 0.3980(7) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.944092 0.214332 0.370471 0.054 Uiso 1 1 calc R U . . .
H7B H 1.035640 0.140517 0.397439 0.054 Uiso 1 1 calc R U . . .
H7C H 0.904632 0.171252 0.467175 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8410(17) 0.0339(5) 0.4607(7) 0.049(3) Uani 1 1 d . . . . .
H8A H 0.964795 0.037844 0.468031 0.073 Uiso 1 1 calc R U . . .
H8B H 0.809280 -0.014734 0.473773 0.073 Uiso 1 1 calc R U . . .
H8C H 0.796403 0.065334 0.508814 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5308(18) -0.0379(5) 0.3462(9) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.525509 -0.045539 0.417928 0.078 Uiso 1 1 calc R U . . .
H9B H 0.618196 -0.068298 0.324114 0.078 Uiso 1 1 calc R U . . .
H9C H 0.420627 -0.049121 0.307778 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4622(14) 0.0854(5) 0.3850(7) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.485123 0.135038 0.372428 0.062 Uiso 1 1 calc R U . . .
H10B H 0.486280 0.075764 0.457190 0.062 Uiso 1 1 calc R U . . .
H10C H 0.342871 0.075007 0.361630 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5152(10) 0.1625(4) 0.1054(6) 0.0190(16) Uani 1 1 d . . . . .
C12 C 0.3434(11) 0.1804(4) 0.0930(6) 0.0265(18) Uani 1 1 d . . . . .
C13 C 0.2776(11) 0.2152(4) 0.0049(6) 0.0291(19) Uani 1 1 d . . . . .
H13 H 0.160159 0.226288 -0.005030 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3738(11) 0.2341(5) -0.0674(6) 0.0275(18) Uani 1 1 d . . . . .
C15 C 0.5434(11) 0.2146(5) -0.0546(6) 0.0281(18) Uani 1 1 d . . . . .
H15 H 0.611035 0.226021 -0.105646 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6179(10) 0.1787(4) 0.0311(5) 0.0205(16) Uani 1 1 d . . . . .
C17 C 0.2320(11) 0.1643(6) 0.1727(7) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.123151 0.188580 0.156557 0.057 Uiso 1 1 calc R U . . .
H17B H 0.287858 0.180506 0.238128 0.057 Uiso 1 1 calc R U . . .
H17C H 0.212734 0.113491 0.175165 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3031(13) 0.2758(7) -0.1589(7) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.207307 0.250343 -0.195739 0.067 Uiso 1 1 calc R U . . .
H18B H 0.391528 0.282316 -0.202493 0.067 Uiso 1 1 calc R U . . .
H18C H 0.264669 0.321824 -0.138049 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8018(11) 0.1616(5) 0.0377(6) 0.0300(18) Uani 1 1 d . . . . .
H19A H 0.838823 0.137576 0.101443 0.045 Uiso 1 1 calc R U . . .
H19B H 0.866862 0.205113 0.034382 0.045 Uiso 1 1 calc R U . . .
H19C H 0.820647 0.130840 -0.018357 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7253(10) 0.3785(5) 0.2295(6) 0.0226(18) Uani 1 1 d . . . . .
C21 C 0.6228(16) 0.4966(5) 0.1688(7) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.786(2) 0.5230(6) 0.1328(9) 0.069(4) Uani 1 1 d . . . . .
H22A H 0.769911 0.570969 0.104368 0.083 Uiso 1 1 calc R U . . .
H22B H 0.821010 0.491335 0.080783 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9206(18) 0.5233(6) 0.2277(10) 0.058(3) Uani 1 1 d . . . . .
H23A H 1.020785 0.494882 0.216755 0.069 Uiso 1 1 calc R U . . .
H23B H 0.957859 0.571882 0.245960 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8287(14) 0.4911(5) 0.3080(8) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.877195 0.507403 0.376635 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6473(15) 0.5162(5) 0.2802(7) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.5219(12) 0.3820(5) 0.0800(6) 0.030(2) Uani 1 1 d . . . . .
H26A H 0.535525 0.330975 0.087736 0.045 Uiso 1 1 calc R U . . .
H26B H 0.560383 0.396828 0.016844 0.045 Uiso 1 1 calc R U . . .
H26C H 0.402078 0.394380 0.078984 0.045 Uiso 1 1 calc R U . . .
C27 C 0.455(2) 0.5254(6) 0.1100(10) 0.086(6) Uani 1 1 d . . . . .
H27A H 0.463125 0.524157 0.037712 0.128 Uiso 1 1 calc R U . . .
H27B H 0.437744 0.573957 0.130704 0.128 Uiso 1 1 calc R U . . .
H27C H 0.360157 0.496170 0.124457 0.128 Uiso 1 1 calc R U . . .
C28 C 0.6433(19) 0.5978(5) 0.2959(9) 0.060(4) Uani 1 1 d . . . . .
H28A H 0.685457 0.608938 0.366008 0.090 Uiso 1 1 calc R U . . .
H28B H 0.526557 0.614786 0.279897 0.090 Uiso 1 1 calc R U . . .
H28C H 0.715229 0.620618 0.251549 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5162(15) 0.4824(6) 0.3389(8) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.522753 0.431121 0.333468 0.067 Uiso 1 1 calc R U . . .
H29B H 0.402459 0.498289 0.311039 0.067 Uiso 1 1 calc R U . . .
H29C H 0.539393 0.496249 0.409690 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9695(11) 0.3753(5) 0.3582(6) 0.0256(18) Uani 1 1 d . . . . .
C31 C 0.9628(12) 0.3647(4) 0.4612(7) 0.031(2) Uani 1 1 d . . . . .
C32 C 1.0961(12) 0.3309(5) 0.5186(7) 0.033(2) Uani 1 1 d . . . . .
H32 H 1.090885 0.322952 0.588001 0.040 Uiso 1 1 calc R U . . .
C33 C 1.2384(12) 0.3081(5) 0.4764(7) 0.036(2) Uani 1 1 d . . . . .
C34 C 1.2403(12) 0.3185(5) 0.3763(8) 0.038(2) Uani 1 1 d . . . . .
H34 H 1.336315 0.303087 0.347004 0.046 Uiso 1 1 calc R U . . .
C35 C 1.1054(12) 0.3514(5) 0.3136(7) 0.0327(19) Uani 1 1 d . . . . .
C36 C 0.8128(12) 0.3870(5) 0.5112(7) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.831785 0.373716 0.582384 0.055 Uiso 1 1 calc R U . . .
H36B H 0.710421 0.363615 0.478413 0.055 Uiso 1 1 calc R U . . .
H36C H 0.798654 0.438079 0.505443 0.055 Uiso 1 1 calc R U . . .
C37 C 1.3838(13) 0.2709(7) 0.5398(8) 0.050(2) Uani 1 1 d . . . . .
H37A H 1.461722 0.251674 0.495930 0.075 Uiso 1 1 calc R U . . .
H37B H 1.339043 0.232576 0.577388 0.075 Uiso 1 1 calc R U . . .
H37C H 1.444517 0.304488 0.586891 0.075 Uiso 1 1 calc R U . . .
C38 C 1.1204(15) 0.3578(6) 0.2027(8) 0.048(3) Uani 1 1 d . . . . .
H38A H 1.008606 0.351166 0.163550 0.072 Uiso 1 1 calc R U . . .
H38B H 1.198594 0.321853 0.183801 0.072 Uiso 1 1 calc R U . . .
H38C H 1.163754 0.404597 0.189023 0.072 Uiso 1 1 calc R U . . .
N1 N 0.7922(10) 0.1310(4) 0.3369(5) 0.0259(16) Uani 1 1 d . . . . .
N2 N 0.5902(9) 0.1292(3) 0.1976(5) 0.0203(14) Uani 1 1 d . . . . .
N3 N 0.6233(10) 0.4177(4) 0.1647(5) 0.0279(17) Uani 1 1 d . . . . .
N4 N 0.8318(9) 0.4129(4) 0.3000(5) 0.0247(16) Uani 1 1 d . . . . .
Au1 Au 0.71969(4) 0.27175(2) 0.23984(2) 0.02001(7) Uani 1 1 d . . . . .
Au2 Au 0.83951(6) 0.30828(2) -0.21376(3) 0.04685(12) Uani 1 1 d . . . . .
I1 I 0.81447(10) 0.19620(4) -0.31492(6) 0.0544(2) Uani 1 1 d . . . . .
I2 I 0.87458(13) 0.41862(6) -0.10724(7) 0.0724(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.333(11) . ?
C1 N1 1.346(11) . ?
C1 Au1 2.047(9) . ?
C2 N1 1.493(11) . ?
C2 C8 1.520(13) . ?
C2 C3 1.550(13) . ?
C2 C6 1.552(15) . ?
C3 C4 1.543(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.537(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.496(10) . ?
C5 C6 1.542(12) . ?
C5 H5 1.0000 . ?
C6 C10 1.522(14) . ?
C6 C9 1.535(12) . ?
C7 N1 1.455(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(12) . ?
C11 C16 1.403(11) . ?
C11 N2 1.448(10) . ?
C12 C13 1.395(12) . ?
C12 C17 1.507(12) . ?
C13 C14 1.361(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(12) . ?
C14 C18 1.507(12) . ?
C15 C16 1.401(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.490(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.335(11) . ?
C20 N4 1.353(11) . ?
C20 Au1 2.036(10) . ?
C21 N3 1.500(11) . ?
C21 C22 1.528(19) . ?
C21 C25 1.528(13) . ?
C21 C27 1.555(17) . ?
C22 C23 1.552(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.490(11) . ?
C24 C25 1.519(15) . ?
C24 H24 1.0000 . ?
C25 C29 1.529(16) . ?
C25 C28 1.566(13) . ?
C26 N3 1.470(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.380(13) . ?
C30 C31 1.405(12) . ?
C30 N4 1.447(11) . ?
C31 C32 1.384(13) . ?
C31 C36 1.505(13) . ?
C32 C33 1.400(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.360(14) . ?
C33 C37 1.516(13) . ?
C34 C35 1.418(13) . ?
C34 H34 0.9500 . ?
C35 C38 1.514(14) . ?
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 . ?
Au2 I1 2.5202(10) . ?
Au2 I2 2.5329(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 118.2(7) . . ?
N2 C1 Au1 118.6(6) . . ?
N1 C1 Au1 122.8(6) . . ?
N1 C2 C8 110.8(7) . . ?
N1 C2 C3 107.2(7) . . ?
C8 C2 C3 113.4(8) . . ?
N1 C2 C6 107.0(7) . . ?
C8 C2 C6 114.2(9) . . ?
C3 C2 C6 103.6(8) . . ?
C4 C3 C2 105.6(8) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C5 C4 C3 103.8(7) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N2 C5 C4 109.8(7) . . ?
N2 C5 C6 108.4(6) . . ?
C4 C5 C6 104.0(7) . . ?
N2 C5 H5 111.4 . . ?
C4 C5 H5 111.4 . . ?
C6 C5 H5 111.4 . . ?
C10 C6 C9 108.3(9) . . ?
C10 C6 C5 115.5(8) . . ?
C9 C6 C5 108.7(8) . . ?
C10 C6 C2 114.2(9) . . ?
C9 C6 C2 112.3(9) . . ?
C5 C6 C2 97.5(7) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.9(7) . . ?
C12 C11 N2 119.7(7) . . ?
C16 C11 N2 119.4(7) . . ?
C13 C12 C11 117.9(8) . . ?
C13 C12 C17 120.5(8) . . ?
C11 C12 C17 121.6(8) . . ?
C14 C13 C12 123.1(8) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 118.1(8) . . ?
C13 C14 C18 122.4(8) . . ?
C15 C14 C18 119.5(8) . . ?
C14 C15 C16 122.0(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.9(8) . . ?
C15 C16 C19 117.4(7) . . ?
C11 C16 C19 124.7(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 N4 117.2(8) . . ?
N3 C20 Au1 125.7(6) . . ?
N4 C20 Au1 116.8(6) . . ?
N3 C21 C22 108.1(10) . . ?
N3 C21 C25 106.2(7) . . ?
C22 C21 C25 103.0(9) . . ?
N3 C21 C27 109.8(9) . . ?
C22 C21 C27 115.5(11) . . ?
C25 C21 C27 113.6(11) . . ?
C21 C22 C23 105.4(9) . . ?
C21 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 103.7(10) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
N4 C24 C23 109.8(9) . . ?
N4 C24 C25 108.6(8) . . ?
C23 C24 C25 103.4(9) . . ?
N4 C24 H24 111.6 . . ?
C23 C24 H24 111.6 . . ?
C25 C24 H24 111.6 . . ?
C24 C25 C21 99.1(9) . . ?
C24 C25 C29 115.6(8) . . ?
C21 C25 C29 113.2(9) . . ?
C24 C25 C28 108.3(9) . . ?
C21 C25 C28 111.8(8) . . ?
C29 C25 C28 108.6(10) . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.8(8) . . ?
C35 C30 N4 120.6(8) . . ?
C31 C30 N4 118.5(8) . . ?
C32 C31 C30 119.2(9) . . ?
C32 C31 C36 118.5(8) . . ?
C30 C31 C36 122.3(8) . . ?
C31 C32 C33 121.4(9) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 118.0(8) . . ?
C34 C33 C37 121.0(9) . . ?
C32 C33 C37 121.0(9) . . ?
C33 C34 C35 122.9(9) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C34 117.6(8) . . ?
C30 C35 C38 124.6(9) . . ?
C34 C35 C38 117.8(9) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 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 . . ?
C1 N1 C7 119.0(7) . . ?
C1 N1 C2 121.8(7) . . ?
C7 N1 C2 118.7(7) . . ?
C1 N2 C11 118.3(7) . . ?
C1 N2 C5 121.0(7) . . ?
C11 N2 C5 120.0(6) . . ?
C20 N3 C26 118.0(7) . . ?
C20 N3 C21 122.5(8) . . ?
C26 N3 C21 119.1(7) . . ?
C20 N4 C30 119.9(7) . . ?
C20 N4 C24 121.1(7) . . ?
C30 N4 C24 118.2(7) . . ?
C20 Au1 C1 175.8(3) . . ?
I1 Au2 I2 177.63(4) . . ?

_refine_diff_density_max         1.225
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.143

