# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_comp_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 1563831'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Au Cl I6 N8'
_chemical_formula_weight         1346.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.237(6)
_cell_length_b                   21.466(10)
_cell_length_c                   12.233(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.518(7)
_cell_angle_gamma                90
_cell_volume                     3296(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1696
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22910
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         30.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4870
_reflns_number_gt                3518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1406P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4870
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0312(7) 0.9106(4) 0.9619(7) 0.0356(17) Uani 1 1 d . . . . .
C2 C 0.1811(8) 0.9188(6) 0.8791(9) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.1573 0.9604 0.8562 0.080 Uiso 1 1 calc R U . . .
H2B H 0.1914 0.8970 0.8149 0.080 Uiso 1 1 calc R U . . .
H2C H 0.2472 0.9202 0.9413 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0888(9) 0.8220(5) 0.9081(9) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.1308 0.7943 0.8830 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0046(8) 0.8076(5) 0.9425(8) 0.045(2) Uani 1 1 d . . . . .
H4 H -0.0248 0.7683 0.9434 0.054 Uiso 1 1 calc R U . . .
C5 C -0.1249(7) 0.8709(4) 1.0131(7) 0.0385(19) Uani 1 1 d . . . . .
H5A H -0.1638 0.8319 1.0039 0.046 Uiso 1 1 calc R U . . .
H5B H -0.1039 0.8827 1.0938 0.046 Uiso 1 1 calc R U . . .
C6 C -0.2966(7) 0.9114(5) 0.8781(9) 0.050(2) Uani 1 1 d . . . . .
H6 H -0.3382 0.8760 0.8744 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3267(7) 0.9657(6) 0.8211(8) 0.052(3) Uani 1 1 d . . . . .
H7 H -0.3940 0.9749 0.7706 0.062 Uiso 1 1 calc R U . . .
C8 C -0.2409(8) 1.0693(5) 0.8036(8) 0.053(3) Uani 1 1 d . . . . .
H8A H -0.1733 1.0890 0.8390 0.080 Uiso 1 1 calc R U . . .
H8B H -0.2961 1.0932 0.8192 0.080 Uiso 1 1 calc R U . . .
H8C H -0.2545 1.0668 0.7218 0.080 Uiso 1 1 calc R U . . .
C9 C -0.1559(6) 0.9753(4) 0.9267(7) 0.0320(16) Uani 1 1 d . . . . .
Au1 Au 0.0000 1.0000 1.0000 0.02682(16) Uani 1 2 d S . P . .
Cl1 Cl 0.0000 1.03871(16) 0.7500 0.0418(7) Uani 1 2 d S T P . .
I1 I 0.5000 0.0000 0.0000 0.0699(4) Uani 1 2 d S . P . .
I2 I 0.48109(10) -0.12941(6) 0.05443(16) 0.1206(6) Uani 1 1 d . . . . .
I3 I 0.0000 0.75271(4) 0.2500 0.0470(3) Uani 1 2 d S T P . .
I4 I -0.22686(7) 0.75908(4) 0.22468(9) 0.0672(3) Uani 1 1 d . . . . .
N1 N 0.1008(6) 0.8861(4) 0.9173(6) 0.0387(16) Uani 1 1 d . . . . .
N2 N -0.0293(6) 0.8632(3) 0.9763(6) 0.0339(14) Uani 1 1 d . . . . .
N3 N -0.1927(6) 0.9195(3) 0.9419(6) 0.0355(15) Uani 1 1 d . . . . .
N4 N -0.2392(6) 1.0054(4) 0.8514(7) 0.0413(19) 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 1.320(11) . ?
C1 N2 1.339(11) . ?
C1 Au1 2.049(9) . ?
C2 N1 1.468(12) . ?
C3 C4 1.347(15) . ?
C3 N1 1.385(12) . ?
C4 N2 1.384(11) . ?
C5 N3 1.468(11) . ?
C5 N2 1.482(12) . ?
C6 C7 1.352(16) . ?
C6 N3 1.361(11) . ?
C7 N4 1.389(13) . ?
C8 N4 1.488(13) . ?
C9 N3 1.329(11) . ?
C9 N4 1.355(11) . ?
C9 Au1 2.042(8) . ?
Au1 C9 2.042(8) 5_577 ?
Au1 C1 2.049(9) 5_577 ?
I1 I2 2.8860(19) . ?
I1 I2 2.8860(19) 5_655 ?
I3 I4 2.9227(16) 2 ?
I3 I4 2.9227(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.1(8) . . ?
N1 C1 Au1 133.2(7) . . ?
N2 C1 Au1 120.6(6) . . ?
C4 C3 N1 106.7(8) . . ?
C3 C4 N2 105.9(8) . . ?
N3 C5 N2 108.6(6) . . ?
C7 C6 N3 105.3(9) . . ?
C6 C7 N4 107.9(8) . . ?
N3 C9 N4 105.6(7) . . ?
N3 C9 Au1 122.5(6) . . ?
N4 C9 Au1 131.8(7) . . ?
C9 Au1 C9 180.0 . 5_577 ?
C9 Au1 C1 95.4(3) . 5_577 ?
C9 Au1 C1 84.6(3) 5_577 5_577 ?
C9 Au1 C1 84.6(3) . . ?
C9 Au1 C1 95.4(3) 5_577 . ?
C1 Au1 C1 180.0 5_577 . ?
I2 I1 I2 180.0 . 5_655 ?
I4 I3 I4 174.64(5) 2 . ?
C1 N1 C3 110.6(8) . . ?
C1 N1 C2 127.8(8) . . ?
C3 N1 C2 121.6(8) . . ?
C1 N2 C4 110.6(8) . . ?
C1 N2 C5 124.0(7) . . ?
C4 N2 C5 125.2(7) . . ?
C9 N3 C6 112.6(8) . . ?
C9 N3 C5 122.8(7) . . ?
C6 N3 C5 124.5(8) . . ?
C9 N4 C7 108.6(8) . . ?
C9 N4 C8 127.8(8) . . ?
C7 N4 C8 123.5(8) . . ?

_refine_diff_density_max         5.910
_refine_diff_density_min         -6.883
_refine_diff_density_rms         0.542

####################################################################### 
# 
# 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_Comp1_Br
_database_code_depnum_ccdc_archive 'CCDC 1563832'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Au Br3 I2 N8'
_chemical_formula_weight         1042.95

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   12.0405(8)
_cell_length_b                   11.2536(8)
_cell_length_c                   10.3517(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.686(7)
_cell_angle_gamma                90
_cell_volume                     1356.82(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    12.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           ?
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  template_ELETTRA
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9679
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1983
_reflns_number_gt                1976
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+5.3852P] 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         1983
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.5722(3) 0.6210(3) 0.1443(3) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.6125(4) 0.7715(4) 0.2918(4) 0.0253(7) Uani 1 1 d . . . . .
H2 H 0.6053 0.8418 0.3363 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7023(3) 0.6958(3) 0.3214(3) 0.0219(7) Uani 1 1 d . . . . .
H3 H 0.7687 0.7034 0.3901 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7450(4) 0.5000 0.2244(5) 0.0187(9) Uani 1 2 d S T P . .
H4A H 0.7709 0.5000 0.1430 0.022 Uiso 1 2 calc R U P . .
H4B H 0.8120 0.5000 0.2999 0.022 Uiso 1 2 calc R U P . .
C5 C 0.4201(4) 0.7783(4) 0.1276(4) 0.0268(8) Uani 1 1 d . . . . .
H5A H 0.4225 0.8259 0.0514 0.040 Uiso 1 1 calc R U . . .
H5B H 0.3999 0.8273 0.1941 0.040 Uiso 1 1 calc R U . . .
H5C H 0.3639 0.7166 0.1009 0.040 Uiso 1 1 calc R U . . .
N1 N 0.6759(2) 0.6045(3) 0.2289(3) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.5332(3) 0.7249(3) 0.1832(3) 0.0189(5) Uani 1 1 d . . . . .
Br1 Br 0.23480(5) 0.5000 0.10627(5) 0.02981(15) Uani 1 2 d S T P . .
Br2 Br 0.0000 0.5000 0.5000 0.02081(15) Uani 1 4 d S T P . .
I1 I 0.41378(3) 0.5000 0.38314(3) 0.02371(12) Uani 1 2 d S T P . .
Au1 Au 0.5000 0.5000 0.0000 0.01359(10) Uani 1 4 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(4) . ?
C1 N2 1.358(4) . ?
C1 Au1 2.045(3) . ?
C2 C3 1.350(6) . ?
C2 N2 1.381(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.385(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.448(4) 6_565 ?
C4 N1 1.448(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.466(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
I1 I1 2.7600(7) 5_666 ?
Au1 C1 2.045(3) 5_665 ?
Au1 C1 2.045(3) 6_565 ?
Au1 C1 2.045(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.1(3) . . ?
N1 C1 Au1 122.4(3) . . ?
N2 C1 Au1 132.4(2) . . ?
C3 C2 N2 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
N1 C4 N1 108.6(4) 6_565 . ?
N1 C4 H4A 110.0 6_565 . ?
N1 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 6_565 . ?
N1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 N1 C3 111.1(3) . . ?
C1 N1 C4 122.6(3) . . ?
C3 N1 C4 126.2(3) . . ?
C1 N2 C2 110.4(3) . . ?
C1 N2 C5 126.4(3) . . ?
C2 N2 C5 123.1(3) . . ?
C1 Au1 C1 180.0 . 5_665 ?
C1 Au1 C1 83.50(19) . 6_565 ?
C1 Au1 C1 96.50(19) 5_665 6_565 ?
C1 Au1 C1 96.50(19) . 2_655 ?
C1 Au1 C1 83.50(19) 5_665 2_655 ?
C1 Au1 C1 180.0 6_565 2_655 ?

_refine_diff_density_max         1.655
_refine_diff_density_min         -3.074
_refine_diff_density_rms         0.319

####################################################################### 
# 
# 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_comp_1_I
_database_code_depnum_ccdc_archive 'CCDC 1563833'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 Au I9 N10'
_chemical_formula_weight         1773.62

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.3052(16)
_cell_length_b                   14.9146(11)
_cell_length_c                   27.057(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8597.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    9.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4925
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126682
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         29.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11903
_reflns_number_gt                6582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+76.0201P] 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         11903
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6819(5) 0.4858(7) 0.6748(3) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.7085(5) 0.6000(7) 0.7404(3) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.7442 0.6124 0.7199 0.043 Uiso 1 1 calc R U . . .
H2B H 0.7224 0.5800 0.7723 0.043 Uiso 1 1 calc R U . . .
H2C H 0.6839 0.6535 0.7441 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6134(5) 0.5016(8) 0.7361(4) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.5950 0.5207 0.7654 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5890(5) 0.4415(7) 0.7044(4) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.5508 0.4116 0.7073 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6256(4) 0.3786(6) 0.6227(4) 0.0286(19) Uani 1 1 d . . . . .
H5A H 0.6568 0.3312 0.6231 0.034 Uiso 1 1 calc R U . . .
H5B H 0.5844 0.3511 0.6219 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5930(5) 0.4445(7) 0.5396(4) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.5550 0.4151 0.5348 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6189(5) 0.5050(7) 0.5099(4) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.6022 0.5259 0.4803 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7140(5) 0.6024(7) 0.5097(4) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.7443 0.6217 0.5337 0.045 Uiso 1 1 calc R U . . .
H8B H 0.6880 0.6522 0.5004 0.045 Uiso 1 1 calc R U . . .
H8C H 0.7354 0.5799 0.4810 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6844(5) 0.4877(7) 0.5730(3) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.8259(5) 0.5007(7) 0.5754(3) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.7976(5) 0.3931(7) 0.5079(4) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.7694 0.3674 0.5317 0.054 Uiso 1 1 calc R U . . .
H11B H 0.8238 0.3469 0.4944 0.054 Uiso 1 1 calc R U . . .
H11C H 0.7738 0.4205 0.4818 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8923(5) 0.4917(7) 0.5124(4) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.9097 0.4739 0.4825 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9167(5) 0.5511(8) 0.5437(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.9540 0.5829 0.5398 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8812(5) 0.6104(6) 0.6272(4) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.8500 0.6578 0.6268 0.037 Uiso 1 1 calc R U . . .
H14B H 0.9224 0.6381 0.6279 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9128(5) 0.5499(7) 0.7104(4) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.9504 0.5807 0.7146 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8862(5) 0.4897(8) 0.7426(4) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.9022 0.4726 0.7732 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7918(5) 0.3919(7) 0.7437(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.7597 0.3744 0.7207 0.050 Uiso 1 1 calc R U . . .
H17B H 0.7727 0.4159 0.7730 0.050 Uiso 1 1 calc R U . . .
H17C H 0.8168 0.3407 0.7522 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8232(5) 0.5009(7) 0.6776(3) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.8552(7) 0.7455(7) 0.7532(6) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.8756(10) 0.7440(10) 0.8071(6) 0.084(6) Uani 1 1 d . . . . .
H20A H 0.9206 0.7451 0.8089 0.126 Uiso 1 1 calc R U . . .
H20B H 0.8602 0.6904 0.8226 0.126 Uiso 1 1 calc R U . . .
H20C H 0.8588 0.7955 0.8238 0.126 Uiso 1 1 calc R U . . .
C21 C 0.6434(7) 0.2458(7) 0.4947(5) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.6232(10) 0.2516(9) 0.4446(6) 0.079(6) Uani 1 1 d . . . . .
H22A H 0.5988 0.1996 0.4364 0.118 Uiso 1 1 calc R U . . .
H22B H 0.6592 0.2547 0.4233 0.118 Uiso 1 1 calc R U . . .
H22C H 0.5981 0.3045 0.4403 0.118 Uiso 1 1 calc R U . . .
N1 N 0.6703(4) 0.5302(6) 0.7174(3) 0.0256(18) Uani 1 1 d . . . . .
N2 N 0.6318(4) 0.4333(6) 0.6671(3) 0.0231(18) Uani 1 1 d . . . . .
N3 N 0.6342(4) 0.4336(6) 0.5796(3) 0.0258(19) Uani 1 1 d . . . . .
N4 N 0.6749(4) 0.5313(6) 0.5309(3) 0.0239(17) Uani 1 1 d . . . . .
N5 N 0.8369(4) 0.4614(6) 0.5320(3) 0.0254(17) Uani 1 1 d . . . . .
N6 N 0.8750(4) 0.5561(6) 0.5835(3) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.8728(4) 0.5556(6) 0.6709(3) 0.0258(19) Uani 1 1 d . . . . .
N8 N 0.8311(4) 0.4593(6) 0.7213(3) 0.0255(18) Uani 1 1 d . . . . .
N9 N 0.8418(6) 0.7469(6) 0.7141(4) 0.049(3) Uani 1 1 d . . . . .
N10 N 0.6575(6) 0.2423(7) 0.5343(4) 0.050(3) Uani 1 1 d . . . . .
I1 I 0.54477(5) 0.74636(6) 0.76383(5) 0.0662(3) Uani 1 1 d . . . . .
I2 I 0.54580(4) 0.75233(5) 0.87146(5) 0.0668(3) Uani 1 1 d . . . . .
I3 I 0.54506(5) 0.75677(6) 0.97981(5) 0.0651(3) Uani 1 1 d . . . . .
I4 I 1.20488(4) 0.75338(4) 0.87468(3) 0.04127(17) Uani 1 1 d . . . . .
I5 I 1.07886(3) 0.66003(4) 0.87700(2) 0.03199(15) Uani 1 1 d . . . . .
I6 I 0.96926(3) 0.55146(6) 0.87836(3) 0.0491(2) Uani 1 1 d . . . . .
I7 I 0.53133(4) 0.44528(7) 0.87185(3) 0.0566(2) Uani 1 1 d . . . . .
I8 I 0.66472(3) 0.48466(5) 0.87421(3) 0.03988(17) Uani 1 1 d . . . . .
I9 I 0.80000(4) 0.51888(7) 0.87607(3) 0.0533(2) Uani 1 1 d . . . . .
Au Au 0.75384(2) 0.49320(2) 0.62515(2) 0.01994(9) 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(13) . ?
C1 N1 1.353(12) . ?
C1 Au 2.041(9) . ?
C2 N1 1.461(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.345(15) . ?
C3 N1 1.380(13) . ?
C3 H3 0.9300 . ?
C4 N2 1.366(11) . ?
C4 H4 0.9300 . ?
C5 N3 1.438(12) . ?
C5 N2 1.457(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.327(15) . ?
C6 N3 1.403(12) . ?
C6 H6 0.9300 . ?
C7 N4 1.379(12) . ?
C7 H7 0.9300 . ?
C8 N4 1.467(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N4 1.325(12) . ?
C9 N3 1.352(12) . ?
C9 Au 2.046(9) . ?
C10 N5 1.332(12) . ?
C10 N6 1.352(13) . ?
C10 Au 2.045(10) . ?
C11 N5 1.473(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.331(15) . ?
C12 N5 1.370(12) . ?
C12 H12 0.9300 . ?
C13 N6 1.399(13) . ?
C13 H13 0.9300 . ?
C14 N6 1.440(12) . ?
C14 N7 1.449(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N7 1.369(12) . ?
C15 C16 1.374(16) . ?
C15 H15 0.9300 . ?
C16 N8 1.383(12) . ?
C16 H16 0.9300 . ?
C17 N8 1.443(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N8 1.345(12) . ?
C18 N7 1.348(13) . ?
C18 Au 2.052(10) . ?
C19 N9 1.097(17) . ?
C19 C20 1.52(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N10 1.112(16) . ?
C21 C22 1.42(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
I1 I2 2.914(2) . ?
I2 I3 2.932(2) . ?
I4 I5 3.0252(10) . ?
I5 I6 2.8417(10) . ?
I7 I8 2.9027(11) . ?
I8 I9 2.9274(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 105.8(8) . . ?
N2 C1 Au 121.8(7) . . ?
N1 C1 Au 132.2(8) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.2(9) . . ?
C4 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
C3 C4 N2 105.8(9) . . ?
C3 C4 H4 127.1 . . ?
N2 C4 H4 127.1 . . ?
N3 C5 N2 109.7(7) . . ?
N3 C5 H5A 109.7 . . ?
N2 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
N2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 N3 106.6(9) . . ?
C7 C6 H6 126.7 . . ?
N3 C6 H6 126.7 . . ?
C6 C7 N4 107.7(9) . . ?
C6 C7 H7 126.2 . . ?
N4 C7 H7 126.2 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N3 106.5(8) . . ?
N4 C9 Au 133.1(7) . . ?
N3 C9 Au 120.3(7) . . ?
N5 C10 N6 106.0(8) . . ?
N5 C10 Au 133.5(7) . . ?
N6 C10 Au 120.5(7) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 108.1(9) . . ?
C13 C12 H12 126.0 . . ?
N5 C12 H12 126.0 . . ?
C12 C13 N6 106.0(9) . . ?
C12 C13 H13 127.0 . . ?
N6 C13 H13 127.0 . . ?
N6 C14 N7 109.9(7) . . ?
N6 C14 H14A 109.7 . . ?
N7 C14 H14A 109.7 . . ?
N6 C14 H14B 109.7 . . ?
N7 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N7 C15 C16 106.2(9) . . ?
N7 C15 H15 126.9 . . ?
C16 C15 H15 126.9 . . ?
C15 C16 N8 107.4(9) . . ?
C15 C16 H16 126.3 . . ?
N8 C16 H16 126.3 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C18 N7 107.3(8) . . ?
N8 C18 Au 132.3(8) . . ?
N7 C18 Au 120.4(7) . . ?
N9 C19 C20 178.5(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 C22 178.0(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C3 108.7(9) . . ?
C1 N1 C2 127.5(8) . . ?
C3 N1 C2 123.7(8) . . ?
C1 N2 C4 111.4(8) . . ?
C1 N2 C5 121.8(7) . . ?
C4 N2 C5 126.7(8) . . ?
C9 N3 C6 108.9(8) . . ?
C9 N3 C5 123.3(8) . . ?
C6 N3 C5 127.8(9) . . ?
C9 N4 C7 110.3(9) . . ?
C9 N4 C8 127.1(8) . . ?
C7 N4 C8 122.4(8) . . ?
C10 N5 C12 110.4(9) . . ?
C10 N5 C11 126.5(8) . . ?
C12 N5 C11 123.1(8) . . ?
C10 N6 C13 109.5(9) . . ?
C10 N6 C14 123.3(8) . . ?
C13 N6 C14 127.2(9) . . ?
C18 N7 C15 110.2(9) . . ?
C18 N7 C14 123.2(8) . . ?
C15 N7 C14 126.5(9) . . ?
C18 N8 C16 108.8(9) . . ?
C18 N8 C17 128.1(8) . . ?
C16 N8 C17 123.1(9) . . ?
I1 I2 I3 179.13(4) . . ?
I6 I5 I4 172.65(3) . . ?
I7 I8 I9 178.34(4) . . ?
C1 Au C10 180.0(6) . . ?
C1 Au C9 84.8(3) . . ?
C10 Au C9 95.2(4) . . ?
C1 Au C18 95.1(4) . . ?
C10 Au C18 84.9(4) . . ?
C9 Au C18 179.1(5) . . ?

_refine_diff_density_max         4.694
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.251

