# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2101894'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H24 Fe N6), 3(C2 Au N2), Cl, 11(O)'
_chemical_formula_sum            'C66 H48 Au3 Cl Fe2 N18 O11'
_chemical_formula_weight         2007.27

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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.6981(5)
_cell_length_b                   16.6981(5)
_cell_length_c                   22.3503(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5396.9(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2570
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      25.76

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             2892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    6.596
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_reflns_number            8448
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         32.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3801
_reflns_number_gt                2330
_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, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'

_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)+(0.0564P)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         3801
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Au1 Au 0.500000 1.000000 0.000000 0.06159(16) Uani 1 2 d S . P . .
C11 C 0.4030(6) 0.9961(5) 0.0527(3) 0.0743(19) Uani 1 1 d . . . . .
N3 N 0.3452(7) 0.9922(6) 0.0825(3) 0.111(3) Uani 1 1 d . . . . .
Fe1 Fe 0.333333 0.666667 -0.00906(5) 0.0386(3) Uani 1 3 d S T P . .
N1 N 0.4350(3) 0.6699(3) -0.05700(17) 0.0474(11) Uani 1 1 d . . . . .
N2 N 0.4403(3) 0.7591(3) 0.03790(16) 0.0432(10) Uani 1 1 d . . . . .
C1 C 0.4268(5) 0.6219(5) -0.1078(2) 0.0621(16) Uani 1 1 d . . . . .
H1 H 0.368192 0.576120 -0.119723 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5021(5) 0.6385(5) -0.1425(3) 0.0702(19) Uani 1 1 d . . . . .
H2 H 0.493975 0.604404 -0.177105 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5886(5) 0.7055(5) -0.1254(3) 0.0709(19) Uani 1 1 d . . . . .
H3 H 0.639583 0.719300 -0.149148 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5993(5) 0.7525(5) -0.0726(3) 0.0647(16) Uani 1 1 d . . . . .
H4 H 0.657871 0.796774 -0.059525 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5210(4) 0.7324(4) -0.0390(2) 0.0510(13) Uani 1 1 d . . . . .
C6 C 0.5242(4) 0.7795(4) 0.0172(2) 0.0444(12) Uani 1 1 d . . . . .
C7 C 0.6050(4) 0.8365(4) 0.0473(3) 0.0592(15) Uani 1 1 d . . . . .
H7 H 0.661339 0.847146 0.032107 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6022(5) 0.8783(4) 0.1006(3) 0.0605(15) Uani 1 1 d . . . . .
H8 H 0.656023 0.916947 0.121668 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5168(5) 0.8604(4) 0.1212(3) 0.0570(15) Uani 1 1 d . . . . .
H9 H 0.511862 0.886854 0.156661 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4388(4) 0.8028(4) 0.0884(2) 0.0482(13) Uani 1 1 d . . . . .
H10 H 0.382028 0.793565 0.101808 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4859(10) 0.8148(12) 0.7484(9) 0.084(4) Uani 0.1667 1 d . . P . .
O1W O 0.4641(19) 0.7913(18) 0.7533(10) 0.335(15) Uani 0.8333 1 d . . P . .
O2W O 0.1894(7) 0.0063(7) 0.0401(5) 0.181(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
Au1 C11 1.978(9) 10_675 ?
Au1 C11 1.978(9) . ?
C11 N3 1.147(10) . ?
Fe1 N2 1.980(4) . ?
Fe1 N2 1.980(4) 2_665 ?
Fe1 N2 1.980(4) 3_565 ?
Fe1 N1 1.986(4) 2_665 ?
Fe1 N1 1.986(4) 3_565 ?
Fe1 N1 1.986(4) . ?
N1 C5 1.346(7) . ?
N1 C1 1.355(7) . ?
N2 C6 1.346(6) . ?
N2 C10 1.351(6) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.471(7) . ?
C6 C7 1.377(8) . ?
C7 C8 1.393(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

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
C11 Au1 C11 180.0 10_675 . ?
N3 C11 Au1 178.5(8) . . ?
N2 Fe1 N2 94.50(15) . 2_665 ?
N2 Fe1 N2 94.50(15) . 3_565 ?
N2 Fe1 N2 94.50(15) 2_665 3_565 ?
N2 Fe1 N1 91.57(17) . 2_665 ?
N2 Fe1 N1 80.73(18) 2_665 2_665 ?
N2 Fe1 N1 172.57(18) 3_565 2_665 ?
N2 Fe1 N1 172.57(18) . 3_565 ?
N2 Fe1 N1 91.57(17) 2_665 3_565 ?
N2 Fe1 N1 80.73(18) 3_565 3_565 ?
N1 Fe1 N1 93.64(17) 2_665 3_565 ?
N2 Fe1 N1 80.73(18) . . ?
N2 Fe1 N1 172.57(18) 2_665 . ?
N2 Fe1 N1 91.57(17) 3_565 . ?
N1 Fe1 N1 93.64(17) 2_665 . ?
N1 Fe1 N1 93.64(17) 3_565 . ?
C5 N1 C1 117.5(5) . . ?
C5 N1 Fe1 115.2(3) . . ?
C1 N1 Fe1 127.0(4) . . ?
C6 N2 C10 116.6(5) . . ?
C6 N2 Fe1 115.7(3) . . ?
C10 N2 Fe1 127.6(4) . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 123.6(6) . . ?
N2 C6 C7 122.9(5) . . ?
N2 C6 C5 113.8(5) . . ?
C7 C6 C5 123.2(5) . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 117.8(6) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 123.6(5) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.4(9) . . . . ?
Fe1 N1 C1 C2 170.7(5) . . . . ?
N1 C1 C2 C3 0.1(10) . . . . ?
C1 C2 C3 C4 2.8(10) . . . . ?
C2 C3 C4 C5 -2.2(10) . . . . ?
C1 N1 C5 C4 3.9(8) . . . . ?
Fe1 N1 C5 C4 -170.9(5) . . . . ?
C1 N1 C5 C6 -178.4(5) . . . . ?
Fe1 N1 C5 C6 6.9(6) . . . . ?
C3 C4 C5 N1 -1.2(9) . . . . ?
C3 C4 C5 C6 -178.7(6) . . . . ?
C10 N2 C6 C7 4.5(7) . . . . ?
Fe1 N2 C6 C7 -174.6(4) . . . . ?
C10 N2 C6 C5 -177.7(5) . . . . ?
Fe1 N2 C6 C5 3.2(5) . . . . ?
N1 C5 C6 N2 -6.6(6) . . . . ?
C4 C5 C6 N2 171.1(5) . . . . ?
N1 C5 C6 C7 171.1(5) . . . . ?
C4 C5 C6 C7 -11.1(9) . . . . ?
N2 C6 C7 C8 -2.1(9) . . . . ?
C5 C6 C7 C8 -179.7(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C6 N2 C10 C9 -4.9(8) . . . . ?
Fe1 N2 C10 C9 174.0(4) . . . . ?
C8 C9 C10 N2 2.8(9) . . . . ?

_refine_diff_density_max         2.138
_refine_diff_density_min         -1.454
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2101895'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H24 Co N6), 3(C2 Au N2), Cl, O11'
_chemical_formula_sum            'C66 H48 Au3 Cl Co2 N18 O11'
_chemical_formula_weight         2013.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.6621(11)
_cell_length_b                   16.6621(11)
_cell_length_c                   22.4615(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5400.4(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      31.85

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             2898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    6.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_reflns_number            11697
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.659
_diffrn_reflns_theta_max         32.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3833
_reflns_number_gt                2648
_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, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'

_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)+(0.0345P)²+1.6560P] 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         3833
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Au1 Au 0.000000 0.500000 0.000000 0.05621(10) Uani 1 2 d S . P . .
N3 N 0.0026(4) 0.6541(4) 0.0807(2) 0.1026(15) Uani 1 1 d . . . . .
C11 C 0.0010(3) 0.5972(4) 0.05168(19) 0.0697(11) Uani 1 1 d . . . . .
Co1 Co 0.333333 0.666667 -0.00863(3) 0.04080(18) Uani 1 3 d S T P . .
N1 N 0.3139(2) 0.76501(19) 0.04071(11) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.2285(2) 0.6748(2) -0.05818(12) 0.0470(7) Uani 1 1 d . . . . .
C1 C 0.3562(3) 0.8066(3) 0.09132(15) 0.0515(9) Uani 1 1 d . . . . .
H1 H 0.402890 0.796675 0.105546 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3345(3) 0.8637(3) 0.12380(18) 0.0605(10) Uani 1 1 d . . . . .
H2 H 0.365481 0.891088 0.159001 0.073 Uiso 1 1 calc R U . . .
C3 C 0.2659(3) 0.8787(3) 0.10258(19) 0.0660(11) Uani 1 1 d . . . . .
H3 H 0.248452 0.915424 0.123832 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2231(3) 0.8389(3) 0.0497(2) 0.0645(10) Uani 1 1 d . . . . .
H4 H 0.177082 0.849181 0.034579 0.077 Uiso 1 1 calc R U . . .
C5 C 0.2494(2) 0.7830(2) 0.01884(14) 0.0459(8) Uani 1 1 d . . . . .
C6 C 0.2078(2) 0.7388(3) -0.03884(15) 0.0482(8) Uani 1 1 d . . . . .
C7 C 0.1518(3) 0.7618(3) -0.07203(19) 0.0668(11) Uani 1 1 d . . . . .
H7 H 0.138417 0.806474 -0.058341 0.080 Uiso 1 1 calc R U . . .
C8 C 0.1163(3) 0.7176(3) -0.12530(19) 0.0703(12) Uani 1 1 d . . . . .
H8 H 0.080054 0.733485 -0.148484 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1343(3) 0.6509(3) -0.14393(18) 0.0701(12) Uani 1 1 d . . . . .
H9 H 0.108725 0.618730 -0.179120 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1918(3) 0.6312(3) -0.10938(16) 0.0593(10) Uani 1 1 d . . . . .
H10 H 0.205120 0.586168 -0.122482 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1934(15) 0.5228(15) -0.2401(10) 0.109(6) Uani 0.1667 1 d . . P . .
O2W O -0.0053(5) 0.8190(4) 0.0377(3) 0.183(2) Uani 1 1 d . . . . .
O1W O 0.2150(10) 0.5505(10) -0.2527(6) 0.170(6) Uani 0.8333 1 d . . 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
Au1 C11 1.986(5) 10_565 ?
Au1 C11 1.986(5) . ?
N3 C11 1.139(6) . ?
Co1 N2 2.131(3) 3_565 ?
Co1 N2 2.131(3) 2_665 ?
Co1 N2 2.131(3) . ?
Co1 N1 2.133(3) . ?
Co1 N1 2.133(3) 2_665 ?
Co1 N1 2.133(3) 3_565 ?
N1 C1 1.334(4) . ?
N1 C5 1.345(4) . ?
N2 C10 1.334(4) . ?
N2 C6 1.347(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
Cl1 O1W 0.51(4) . ?

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
C11 Au1 C11 180.0(3) 10_565 . ?
N3 C11 Au1 178.8(5) . . ?
N2 Co1 N2 95.23(10) 3_565 2_665 ?
N2 Co1 N2 95.23(10) 3_565 . ?
N2 Co1 N2 95.22(10) 2_665 . ?
N2 Co1 N1 93.02(11) 3_565 . ?
N2 Co1 N1 169.30(11) 2_665 . ?
N2 Co1 N1 77.21(11) . . ?
N2 Co1 N1 169.30(11) 3_565 2_665 ?
N2 Co1 N1 77.21(11) 2_665 2_665 ?
N2 Co1 N1 93.01(11) . 2_665 ?
N1 Co1 N1 95.45(10) . 2_665 ?
N2 Co1 N1 77.21(11) 3_565 3_565 ?
N2 Co1 N1 93.02(11) 2_665 3_565 ?
N2 Co1 N1 169.30(11) . 3_565 ?
N1 Co1 N1 95.45(10) . 3_565 ?
N1 Co1 N1 95.45(10) 2_665 3_565 ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Co1 126.8(2) . . ?
C5 N1 Co1 115.3(2) . . ?
C10 N2 C6 118.7(3) . . ?
C10 N2 Co1 125.6(3) . . ?
C6 N2 Co1 115.1(2) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 122.8(3) . . ?
N2 C6 C7 121.2(4) . . ?
N2 C6 C5 115.7(3) . . ?
C7 C6 C5 123.0(4) . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 3.0(5) . . . . ?
Co1 N1 C1 C2 -174.1(3) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C1 N1 C5 C4 -3.8(5) . . . . ?
Co1 N1 C5 C4 173.7(3) . . . . ?
C1 N1 C5 C6 177.1(3) . . . . ?
Co1 N1 C5 C6 -5.4(4) . . . . ?
C3 C4 C5 N1 2.0(6) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C10 N2 C6 C7 -2.0(5) . . . . ?
Co1 N2 C6 C7 169.9(3) . . . . ?
C10 N2 C6 C5 178.8(3) . . . . ?
Co1 N2 C6 C5 -9.3(4) . . . . ?
N1 C5 C6 N2 9.9(4) . . . . ?
C4 C5 C6 N2 -169.2(3) . . . . ?
N1 C5 C6 C7 -169.3(4) . . . . ?
C4 C5 C6 C7 11.6(5) . . . . ?
N2 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C7 C8 179.7(4) . . . . ?
C6 C7 C8 C9 1.8(7) . . . . ?
C7 C8 C9 C10 -2.5(7) . . . . ?
C6 N2 C10 C9 1.1(6) . . . . ?
Co1 N2 C10 C9 -169.8(3) . . . . ?
C8 C9 C10 N2 1.1(7) . . . . ?

_refine_diff_density_max         1.800
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2101896'
loop_
_audit_author_name
_audit_author_address
'Paolo Pio Mazzeo'
;University of Parma
Italy
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C30 H24 Ni N6), 3(C2 Au N2), 12(H2 O), (O H)'
_chemical_formula_sum            'C66 H73 Au3 N18 Ni2 O13'
_chemical_formula_weight         2034.74

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'
Ni Ni 0.3393 1.1124 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.4529(6)
_cell_length_b                   16.4529(6)
_cell_length_c                   22.4374(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5260.0(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6533
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      25.66

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_F_000             2979
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    6.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocused source'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon II detector '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2890
_diffrn_reflns_number            19600
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2405
_reflns_number_gt                1767
_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 v3
;
_computing_cell_refinement       
;       
APEX v3
;
_computing_data_reduction        
;       
APEX v3
;
_computing_structure_solution    OLEX2.1
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'


_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)+(0.0475P)²+33.7465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Au Au 1.166667 0.833333 0.833333 0.04232(19) Uani 1 2 d S . P . .
Ni Ni 0.666667 0.333333 0.50826(6) 0.0322(4) Uani 1 3 d S T P . .
N1 N 0.6848(4) 0.4490(4) 0.4589(2) 0.0362(13) Uani 1 1 d . . . . .
N2 N 0.7703(4) 0.4441(4) 0.5582(2) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.6415(5) 0.4473(5) 0.4081(3) 0.0397(17) Uani 1 1 d . . . . .
H1 H 0.593536 0.388649 0.393328 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6638(6) 0.5276(6) 0.3765(3) 0.0445(18) Uani 1 1 d . . . . .
H2 H 0.631933 0.524219 0.340452 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7334(6) 0.6134(6) 0.3980(4) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.751364 0.669318 0.376129 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7762(6) 0.6165(5) 0.4514(3) 0.0487(19) Uani 1 1 d . . . . .
H4 H 0.823176 0.674673 0.467330 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7493(5) 0.5330(5) 0.4815(3) 0.0365(16) Uani 1 1 d . . . . .
C6 C 0.7913(5) 0.5303(5) 0.5385(3) 0.0382(16) Uani 1 1 d . . . . .
C7 C 0.8474(6) 0.6101(6) 0.5724(4) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.860806 0.670167 0.558648 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8832(6) 0.6012(6) 0.6257(4) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.919871 0.654592 0.649979 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8652(5) 0.5142(6) 0.6432(4) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.892219 0.507054 0.678787 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8078(5) 0.4370(6) 0.6090(3) 0.0454(19) Uani 1 1 d . . . . .
H10 H 0.794651 0.376691 0.622176 0.054 Uiso 1 1 calc R U . . .
N3 N 1.0132(6) 0.6756(6) 0.7529(4) 0.072(3) Uani 1 1 d . . . . .
C11 C 1.0697(6) 0.7346(7) 0.7817(4) 0.054(2) Uani 1 1 d . . . . .
O1W O 0.7931(7) 0.3313(6) 0.7490(4) 0.120(3) Uani 1 1 d . . . . .
H1A H 0.837669 0.332303 0.727537 0.180 Uiso 1 1 d R U . . .
H1B H 0.814877 0.389427 0.759553 0.180 Uiso 1 1 d R U . . .
O2W O 0.6710(9) 0.1624(8) 0.7907(5) 0.161(4) Uani 1 1 d . . . . .
H2A H 0.666882 0.119972 0.815534 0.242 Uiso 1 1 d R U . . .
H2B H 0.718919 0.216538 0.800093 0.242 Uiso 1 1 d R U . . .
O3W O 0.666667 0.333333 0.833333 0.120(3) Uani 1 6 d S T P . .
H3A H 0.648575 0.278830 0.849593 0.180 Uiso 0.0834 1 d R U P . .
H3B H 0.615504 0.336324 0.830314 0.180 Uiso 0.0834 1 d R U 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
Au C11 1.984(10) 16_766 ?
Au C11 1.984(10) . ?
Ni N1 2.091(6) 3_665 ?
Ni N1 2.091(6) . ?
Ni N1 2.091(6) 2_655 ?
Ni N2 2.091(6) 3_665 ?
Ni N2 2.091(6) 2_655 ?
Ni N2 2.091(6) . ?
N1 C1 1.336(9) . ?
N1 C5 1.351(9) . ?
N2 C10 1.331(9) . ?
N2 C6 1.355(9) . ?
C1 C2 1.378(10) . ?
C2 C3 1.385(11) . ?
C3 C4 1.378(11) . ?
C4 C5 1.391(10) . ?
C5 C6 1.465(10) . ?
C6 C7 1.393(10) . ?
C7 C8 1.374(11) . ?
C8 C9 1.366(12) . ?
C9 C10 1.376(11) . ?
N3 C11 1.150(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
C11 Au C11 180.0 16_766 . ?
N1 Ni N1 94.5(2) 3_665 . ?
N1 Ni N1 94.5(2) 3_665 2_655 ?
N1 Ni N1 94.5(2) . 2_655 ?
N1 Ni N2 78.9(2) 3_665 3_665 ?
N1 Ni N2 170.1(2) . 3_665 ?
N1 Ni N2 93.4(2) 2_655 3_665 ?
N1 Ni N2 170.1(2) 3_665 2_655 ?
N1 Ni N2 93.3(2) . 2_655 ?
N1 Ni N2 78.9(2) 2_655 2_655 ?
N2 Ni N2 94.0(2) 3_665 2_655 ?
N1 Ni N2 93.3(2) 3_665 . ?
N1 Ni N2 78.9(2) . . ?
N1 Ni N2 170.1(2) 2_655 . ?
N2 Ni N2 94.0(2) 3_665 . ?
N2 Ni N2 94.0(2) 2_655 . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Ni 126.9(5) . . ?
C5 N1 Ni 114.3(4) . . ?
C10 N2 C6 118.9(6) . . ?
C10 N2 Ni 126.5(5) . . ?
C6 N2 Ni 114.1(4) . . ?
N1 C1 C2 122.3(7) . . ?
C1 C2 C3 119.1(7) . . ?
C4 C3 C2 119.2(7) . . ?
C3 C4 C5 118.8(7) . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C6 C7 120.8(7) . . ?
N2 C6 C5 116.0(6) . . ?
C7 C6 C5 123.2(7) . . ?
C8 C7 C6 119.4(8) . . ?
C9 C8 C7 118.8(7) . . ?
C8 C9 C10 119.8(8) . . ?
N2 C10 C9 122.1(8) . . ?
N3 C11 Au 178.2(9) . . ?

_refine_diff_density_max         1.922
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.173



