# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2020915'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios'
;University of Granada
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H12 Au2 Co N4 O2 S2'
_chemical_formula_sum            'C8 H12 Au2 Co N4 O2 S2'
_chemical_formula_weight         713.20
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.4006(3)
_cell_length_b                   14.3681(5)
_cell_length_c                   14.9002(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.6693(18)
_cell_angle_gamma                90
_cell_volume                     1581.13(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.784
_cell_measurement_theta_min      2.740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.813
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.4137.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.049
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.783
_diffrn_reflns_theta_min         2.740
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3335
_reflns_number_total             4075
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.235
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_vrf_PLAT110_compound_1          
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The reported pseudosymmetry is not real symmetry. The corresponding systematic absences are not observed in the reflection file
;
_vrf_PLAT112_compound_1          
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: The reported pseudosymmetry is not real symmetry. The corresponding systematic absences are not observed in the reflection file
;
_vrf_PLAT113_compound_1          
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/c Check 
RESPONSE: The reported pseudosymmetry is not real symmetry. The corresponding systematic absences are not observed in the reflection file
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au2 Au -0.14650(6) 0.26920(2) 0.48442(2) 0.01211(16) Uani 1 1 d . . . . .
Co1 Co -0.23299(16) 0.50026(7) 0.74965(7) 0.0067(3) Uani 1 1 d . . . . .
O1 O -0.4997(9) 0.4544(5) 0.7400(5) 0.0136(14) Uani 1 1 d . . . . .
C2 C -0.1585(13) 0.3661(6) 0.5796(6) 0.0095(18) Uani 1 1 d . . . . .
Au1 Au -0.31291(6) 0.73090(2) 1.01475(2) 0.01244(16) Uani 1 1 d . . . . .
C1 C -0.3067(13) 0.6342(6) 0.9185(6) 0.0093(17) Uani 1 1 d . . . . .
O2 O 0.0337(9) 0.5481(5) 0.7589(5) 0.0128(14) Uani 1 1 d . . . . .
S2 S 0.1162(3) 0.61024(16) 0.83369(16) 0.0119(5) Uani 1 1 d . . . . .
C8 C 0.2994(14) 0.6677(7) 0.7834(7) 0.0141(19) Uani 1 1 d . . . . .
H8A H 0.3778 0.6213 0.7575 0.021 Uiso 1 1 calc GR . . . .
H8B H 0.3698 0.7037 0.8293 0.021 Uiso 1 1 calc GR . . . .
H8C H 0.2509 0.7097 0.7359 0.021 Uiso 1 1 calc GR . . . .
C7 C 0.2429(15) 0.5330(7) 0.9088(7) 0.017(2) Uani 1 1 d . . . . .
H7A H 0.1610 0.4867 0.9325 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.3008 0.5688 0.9587 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.3359 0.5012 0.8762 0.026 Uiso 1 1 calc GR . . . .
S1 S -0.5879(3) 0.39520(16) 0.66475(16) 0.0113(5) Uani 1 1 d . . . . .
C6 C -0.7677(13) 0.3377(7) 0.7165(7) 0.0136(19) Uani 1 1 d . . . . .
H6A H -0.7172 0.2925 0.7606 0.020 Uiso 1 1 calc GR . . . .
H6B H -0.8445 0.3052 0.6705 0.020 Uiso 1 1 calc GR . . . .
H6C H -0.8403 0.3836 0.7469 0.020 Uiso 1 1 calc GR . . . .
C5 C -0.7173(15) 0.4755(7) 0.5936(7) 0.017(2) Uani 1 1 d . . . . .
H5A H -0.8140 0.5027 0.6271 0.026 Uiso 1 1 calc GR . . . .
H5B H -0.7706 0.4424 0.5408 0.026 Uiso 1 1 calc GR . . . .
H5C H -0.6378 0.5250 0.5741 0.026 Uiso 1 1 calc GR . . . .
N4 N -0.2997(12) 0.6109(6) 0.6602(6) 0.0145(17) Uani 1 1 d . . . . .
N3 N -0.1643(12) 0.3895(6) 0.8400(6) 0.0157(18) Uani 1 1 d . . . . .
C4 C -0.1504(13) 0.1694(6) 0.3921(6) 0.0106(18) Uani 1 1 d . . . . .
C3 C -0.3111(14) 0.8311(6) 1.1080(6) 0.0120(19) Uani 1 1 d . . . . .
N1 N -0.2938(11) 0.5815(5) 0.8616(6) 0.0111(16) Uani 1 1 d . U . . .
N2 N -0.1743(11) 0.4178(5) 0.6370(5) 0.0103(15) Uani 1 1 d . 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
Au2 C2 1.993(9) . ?
Au2 C4 1.986(9) . ?
Co1 O1 2.077(7) . ?
Co1 O2 2.086(7) . ?
Co1 N4 2.112(8) . ?
Co1 N3 2.125(8) . ?
Co1 N1 2.108(8) . ?
Co1 N2 2.122(8) . ?
O1 S1 1.521(7) . ?
C2 N2 1.144(12) . ?
Au1 C1 2.000(9) . ?
Au1 C3 2.000(9) . ?
C1 N1 1.145(12) . ?
O2 S2 1.525(7) . ?
S2 C8 1.793(10) . ?
S2 C7 1.798(11) . ?
S1 C6 1.784(10) . ?
S1 C5 1.801(11) . ?
N4 C3 1.140(13) 4_575 ?
N3 C4 1.148(12) 4_566 ?
C4 N3 1.148(12) 4_565 ?
C3 N4 1.140(13) 4_576 ?

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
C4 Au2 C2 176.1(4) . . ?
O1 Co1 O2 179.2(2) . . ?
O1 Co1 N4 90.7(3) . . ?
O1 Co1 N3 89.7(3) . . ?
O1 Co1 N1 88.9(3) . . ?
O1 Co1 N2 90.6(3) . . ?
O2 Co1 N4 88.6(3) . . ?
O2 Co1 N3 91.0(3) . . ?
O2 Co1 N1 90.8(3) . . ?
O2 Co1 N2 89.7(3) . . ?
N4 Co1 N3 179.6(3) . . ?
N4 Co1 N2 88.4(3) . . ?
N1 Co1 N4 91.7(3) . . ?
N1 Co1 N3 88.2(3) . . ?
N1 Co1 N2 179.4(3) . . ?
N2 Co1 N3 91.7(3) . . ?
S1 O1 Co1 126.1(4) . . ?
N2 C2 Au2 175.0(8) . . ?
C1 Au1 C3 177.4(4) . . ?
N1 C1 Au1 175.7(8) . . ?
S2 O2 Co1 125.0(4) . . ?
O2 S2 C8 104.0(4) . . ?
O2 S2 C7 105.2(4) . . ?
C8 S2 C7 99.6(5) . . ?
O1 S1 C6 103.7(4) . . ?
O1 S1 C5 105.2(5) . . ?
C6 S1 C5 99.7(5) . . ?
C3 N4 Co1 170.1(9) 4_575 . ?
C4 N3 Co1 170.9(8) 4_566 . ?
N3 C4 Au2 175.5(9) 4_565 . ?
N4 C3 Au1 176.0(9) 4_576 . ?
C1 N1 Co1 169.8(8) . . ?
C2 N2 Co1 171.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2020916'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios'
;University of Granada
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C7 H5 Au Co0.5 N3'
_chemical_formula_sum            'C7 H5 Au Co0.50 N3'
_chemical_formula_weight         357.57
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.1352(3)
_cell_length_b                   13.9841(6)
_cell_length_c                   8.4042(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.735(2)
_cell_angle_gamma                90
_cell_volume                     834.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.731
_cell_measurement_theta_min      2.436
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.528
_exptl_absorpt_correction_T_max  0.6764
_exptl_absorpt_correction_T_min  0.1918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.2836.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22080
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.738
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2103
_reflns_number_total             2135
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -3.506
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0179
_refine_ls_restrained_S_all      0.747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C3(H3), C2(H2), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.97714(2) 0.26096(2) 0.24842(2) 0.00838(10) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.0000 0.0000 0.00515(14) Uani 1 2 d S T P . .
N1 N 0.3728(3) -0.00655(18) 0.2191(3) 0.0085(4) Uani 1 1 d . . . . .
N2 N 0.6769(4) 0.11572(19) 0.0936(3) 0.0100(5) Uani 1 1 d . . . . .
C6 C 0.7861(4) 0.1694(2) 0.1476(3) 0.0088(5) Uani 1 1 d . . . . .
N3 N 0.7123(4) -0.0999(2) 0.0951(3) 0.0114(6) Uani 1 1 d . . . . .
C1 C 0.3755(4) -0.08729(19) 0.3036(3) 0.0107(5) Uani 1 1 d . . . . .
H1 H 0.4236 -0.1423 0.2607 0.013 Uiso 1 1 calc R . . . .
C5 C 0.3025(4) 0.0717(2) 0.2810(3) 0.0130(5) Uani 1 1 d . . . . .
H5 H 0.3019 0.1284 0.2230 0.016 Uiso 1 1 calc R . . . .
C3 C 0.2360(4) -0.0120(2) 0.5176(3) 0.0126(5) Uani 1 1 d . . . . .
H3 H 0.1916 -0.0135 0.6179 0.015 Uiso 1 1 calc R . . . .
C2 C 0.3075(5) -0.0926(3) 0.4568(4) 0.0158(7) Uani 1 1 d . . . . .
H2 H 0.3119 -0.1497 0.5138 0.019 Uiso 1 1 calc R . . . .
C7 C 0.8266(4) -0.1505(2) 0.1498(3) 0.0088(5) Uani 1 1 d . . . . .
C4 C 0.2288(5) 0.0726(2) 0.4305(3) 0.0151(6) Uani 1 1 d . . . . .
H4 H 0.1772 0.1279 0.4696 0.018 Uiso 1 1 calc R . . . .


_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 C6 1.996(3) . ?
Au1 C7 1.997(3) 2_755 ?
Co1 N1 2.134(2) 3_655 ?
Co1 N1 2.134(2) . ?
Co1 N2 2.152(3) 3_655 ?
Co1 N2 2.152(3) . ?
Co1 N3 2.155(3) . ?
Co1 N3 2.155(3) 3_655 ?
N1 C1 1.333(4) . ?
N1 C5 1.332(4) . ?
N2 C6 1.142(4) . ?
N3 C7 1.141(4) . ?
C1 C2 1.422(4) . ?
C5 C4 1.410(4) . ?
C3 C2 1.358(5) . ?
C3 C4 1.390(4) . ?
C7 Au1 1.997(3) 2_745 ?

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
C6 Au1 C7 178.37(12) . 2_755 ?
N1 Co1 N1 180.0 . 3_655 ?
N1 Co1 N2 90.07(9) 3_655 3_655 ?
N1 Co1 N2 89.93(9) 3_655 . ?
N1 Co1 N2 90.07(9) . . ?
N1 Co1 N2 89.93(9) . 3_655 ?
N1 Co1 N3 89.77(9) . . ?
N1 Co1 N3 90.23(9) . 3_655 ?
N1 Co1 N3 89.77(9) 3_655 3_655 ?
N1 Co1 N3 90.23(9) 3_655 . ?
N2 Co1 N2 180.0 . 3_655 ?
N2 Co1 N3 89.25(11) 3_655 3_655 ?
N2 Co1 N3 90.75(11) 3_655 . ?
N2 Co1 N3 89.25(11) . . ?
N2 Co1 N3 90.75(11) . 3_655 ?
N3 Co1 N3 180.0 . 3_655 ?
C1 N1 Co1 120.77(19) . . ?
C5 N1 Co1 120.7(2) . . ?
C5 N1 C1 118.3(2) . . ?
C6 N2 Co1 172.2(3) . . ?
N2 C6 Au1 178.2(2) . . ?
C7 N3 Co1 177.5(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C5 C4 123.0(3) . . ?
C2 C3 C4 120.3(3) . . ?
C3 C2 C1 118.2(3) . . ?
N3 C7 Au1 178.3(2) . 2_745 ?
C3 C4 C5 117.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2020917'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios'
;University of Granada
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C28 H20 Au4 Co2 N12), 2(C10 H8)'
_chemical_formula_sum            'C34 H26 Au2 Co N6'
_chemical_formula_weight         971.47
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   20.2748(16)
_cell_length_b                   10.4871(7)
_cell_length_c                   16.0466(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.017(2)
_cell_angle_gamma                90
_cell_volume                     3091.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.031
_exptl_absorpt_correction_T_max  0.2052
_exptl_absorpt_correction_T_min  0.0396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.1930.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.042
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29407
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3120
_reflns_number_total             3190
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -3.341
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      0.700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C5(H5), C8(H8), C9(H9), C4(H4), C14(H14), C17(H17),
 C10(H10), C11(H11), C16(H16), C15(H15), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co1 Co 0.5000 0.61597(5) 0.2500 0.00548(14) Uani 1 2 d S T P . .
N2 N 0.39283(15) 0.6263(2) 0.1454(2) 0.0115(5) Uani 1 1 d . . . . .
C7 C 0.53169(19) 0.6724(3) -0.0026(2) 0.0177(7) Uani 1 1 d . . . . .
H7 H 0.5059 0.7171 -0.0585 0.021 Uiso 1 1 calc R . . . .
C13 C 0.1839(2) 0.3821(3) 0.1541(3) 0.0171(7) Uani 1 1 d . . . . .
C18 C 0.2305(2) 0.3652(3) 0.1089(3) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.2032(2) 0.3234(4) 0.2411(3) 0.0220(7) Uani 1 1 d . . . . .
H12 H 0.1729 0.3342 0.2723 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6293(2) 0.5392(3) 0.0935(3) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.6719 0.4911 0.1048 0.024 Uiso 1 1 calc R . . . .
C8 C 0.50876(17) 0.6771(3) 0.0670(2) 0.0143(6) Uani 1 1 d . . . . .
H8 H 0.4669 0.7263 0.0578 0.017 Uiso 1 1 calc R . . . .
C9 C 0.2948(2) 0.2923(3) 0.1524(3) 0.0235(7) Uani 1 1 d . . . . .
H9 H 0.3265 0.2820 0.1231 0.028 Uiso 1 1 calc R . . . .
C4 C 0.60276(17) 0.5481(3) 0.1598(2) 0.0143(6) Uani 1 1 d . . . . .
H4 H 0.6280 0.5048 0.2165 0.017 Uiso 1 1 calc R . . . .
C14 C 0.1192(2) 0.4541(3) 0.1099(3) 0.0262(8) Uani 1 1 d . . . . .
H14 H 0.0880 0.4669 0.1397 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5000 0.3078(5) 0.2500 0.0112(8) Uani 1 2 d S T P . .
C2 C 0.33970(16) 0.6673(3) 0.0913(2) 0.0118(6) Uani 1 1 d . . . . .
C17 C 0.2104(2) 0.4200(4) 0.0207(3) 0.0270(8) Uani 1 1 d . . . . .
H17 H 0.2410 0.4097 -0.0102 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3117(2) 0.2366(3) 0.2359(3) 0.0237(8) Uani 1 1 d . . . . .
H10 H 0.3550 0.1878 0.2642 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2651(2) 0.2514(3) 0.2803(3) 0.0230(8) Uani 1 1 d . . . . .
H11 H 0.2768 0.2111 0.3379 0.028 Uiso 1 1 calc R . . . .
N3 N 0.5000 0.8222(4) 0.2500 0.0128(8) Uani 1 2 d S T P . .
Au2 Au 0.2500 0.7500 0.0000 0.01048(9) Uani 1 2 d S T P . .
Au1 Au 0.5000 0.11760(2) 0.2500 0.00906(9) Uani 1 2 d S T P . .
N1 N 0.5000 0.4163(5) 0.2500 0.0129(8) Uani 1 2 d S T P . .
C3 C 0.5000 0.9276(5) 0.2500 0.0131(9) Uani 1 2 d S T P . .
C16 C 0.1470(2) 0.4880(4) -0.0197(3) 0.0331(10) Uani 1 1 d . . . . .
H16 H 0.1338 0.5239 -0.0790 0.040 Uiso 1 1 calc R . . . .
C15 C 0.1012(2) 0.5055(4) 0.0247(3) 0.0329(9) Uani 1 1 d . . . . .
H15 H 0.0575 0.5531 -0.0045 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5930(2) 0.6013(3) 0.0107(3) 0.0206(7) Uani 1 1 d . . . . .
H6 H 0.6097 0.5955 -0.0363 0.025 Uiso 1 1 calc R . . . .
N4 N 0.54308(14) 0.6149(2) 0.14755(18) 0.0090(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
Co1 N2 2.113(3) . ?
Co1 N2 2.113(3) 2_655 ?
Co1 N3 2.163(4) . ?
Co1 N1 2.094(5) . ?
Co1 N4 2.163(3) 2_655 ?
Co1 N4 2.163(3) . ?
N2 C2 1.144(4) . ?
C7 C8 1.380(5) . ?
C7 C6 1.386(5) . ?
C13 C18 1.425(5) . ?
C13 C12 1.420(5) . ?
C13 C14 1.416(5) . ?
C18 C9 1.414(5) . ?
C18 C17 1.419(5) . ?
C12 C11 1.368(5) . ?
C5 C4 1.383(5) . ?
C5 C6 1.380(5) . ?
C8 N4 1.348(4) . ?
C9 C10 1.365(6) . ?
C4 N4 1.339(4) . ?
C14 C15 1.368(6) . ?
C1 Au1 1.994(5) . ?
C1 N1 1.138(7) . ?
C2 Au2 1.988(3) . ?
C17 C16 1.370(6) . ?
C10 C11 1.414(6) . ?
N3 C3 1.105(7) . ?
Au2 C2 1.988(3) 7_565 ?
Au1 C3 1.993(5) 1_545 ?
C3 Au1 1.993(5) 1_565 ?
C16 C15 1.400(7) . ?

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 Co1 N2 174.10(13) . 2_655 ?
N2 Co1 N3 87.05(6) 2_655 . ?
N2 Co1 N3 87.05(6) . . ?
N2 Co1 N4 89.64(10) . 2_655 ?
N2 Co1 N4 89.64(10) 2_655 . ?
N2 Co1 N4 90.39(10) . . ?
N2 Co1 N4 90.39(10) 2_655 2_655 ?
N3 Co1 N4 90.29(6) . . ?
N3 Co1 N4 90.29(6) . 2_655 ?
N1 Co1 N2 92.95(6) . . ?
N1 Co1 N2 92.95(6) . 2_655 ?
N1 Co1 N3 180.0 . . ?
N1 Co1 N4 89.71(6) . . ?
N1 Co1 N4 89.71(6) . 2_655 ?
N4 Co1 N4 179.43(12) . 2_655 ?
C2 N2 Co1 160.8(2) . . ?
C8 C7 C6 118.8(3) . . ?
C12 C13 C18 118.6(3) . . ?
C14 C13 C18 118.9(4) . . ?
C14 C13 C12 122.5(4) . . ?
C9 C18 C13 119.2(3) . . ?
C9 C18 C17 121.8(4) . . ?
C17 C18 C13 119.1(4) . . ?
C11 C12 C13 120.7(4) . . ?
C6 C5 C4 119.1(3) . . ?
N4 C8 C7 123.0(3) . . ?
C10 C9 C18 120.8(3) . . ?
N4 C4 C5 122.9(3) . . ?
C15 C14 C13 120.7(4) . . ?
N1 C1 Au1 180.0 . . ?
N2 C2 Au2 176.2(3) . . ?
C16 C17 C18 119.9(4) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 120.4(4) . . ?
C3 N3 Co1 180.0 . . ?
C2 Au2 C2 180.0 7_565 . ?
C3 Au1 C1 180.0 1_545 . ?
C1 N1 Co1 180.0 . . ?
N3 C3 Au1 180.0 . 1_565 ?
C17 C16 C15 121.2(4) . . ?
C14 C15 C16 120.2(4) . . ?
C5 C6 C7 118.7(3) . . ?
C8 N4 Co1 121.0(2) . . ?
C4 N4 Co1 121.4(2) . . ?
C4 N4 C8 117.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2020918'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios'
;University of Granada
Spain
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H18 Au2 Co N6 O2'
_chemical_formula_sum            'C28 H18 Au2 Co N6 O2'
_chemical_formula_weight         923.35
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.1531(5)
_cell_length_b                   13.5483(5)
_cell_length_c                   15.5142(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.7020(17)
_cell_angle_gamma                90
_cell_volume                     2758.90(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.240
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.7377.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.036
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.649
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4724
_reflns_number_total             6398
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      0.814
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C7(H7), C17(H17), C19(H19), C18(H18), C5(H5), C8(H8),
 C16(H16), C13(H13), C15(H15), C14(H14), C28(H28), C24(H24), C12(H12), C25(H25),
  C27(H27), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au2 Au 0.42971(2) 0.72578(2) -0.01232(2) 0.01377(9) Uani 1 1 d . . . . .
Co1 Co 0.38754(7) 0.49875(6) -0.28295(5) 0.00945(18) Uani 1 1 d . . . . .
C2 C 0.4300(5) 0.6334(5) -0.1112(4) 0.0157(14) Uani 1 1 d . . . . .
C3 C 0.4176(5) 0.8214(5) 0.0833(4) 0.0135(13) Uani 1 1 d . . . . .
N6 N 0.2271(5) 0.5393(4) -0.2767(4) 0.0153(12) Uani 1 1 d . . . . .
N2 N 0.4235(5) 0.5837(4) -0.1710(3) 0.0155(12) Uani 1 1 d . . . . .
N3 N 0.4097(5) 0.6197(4) -0.3646(3) 0.0156(12) Uani 1 1 d . . . . .
N1 N 0.3548(5) 0.3799(4) -0.2026(3) 0.0139(12) Uani 1 1 d . . . . .
N4 N 0.3508(5) 0.4152(4) -0.3954(4) 0.0168(12) Uani 1 1 d . . . . .
N5 N 0.5452(4) 0.4480(4) -0.2898(3) 0.0127(11) Uani 1 1 d . . . . .
Au1 Au 0.33832(2) 0.22574(2) -0.05455(2) 0.01324(9) Uani 1 1 d . . . . .
C1 C 0.3429(5) 0.3214(5) -0.1513(4) 0.0148(13) Uani 1 1 d . . . . .
C6 C 0.6005(6) 0.4666(5) -0.3581(4) 0.0171(14) Uani 1 1 d . . . . .
H6 H 0.5709 0.5069 -0.4032 0.020 Uiso 1 1 calc R . . . .
C20 C 0.0829(5) 0.5731(5) -0.1935(4) 0.0172(14) Uani 1 1 d . . . . .
H20 H 0.0577 0.5867 -0.1388 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6973(6) 0.4308(5) -0.3666(4) 0.0162(14) Uani 1 1 d . . . . .
H7 H 0.7330 0.4463 -0.4161 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3428(5) 0.3659(5) -0.4549(4) 0.0138(13) Uani 1 1 d . . . . .
C17 C 0.1852(6) 0.5586(5) -0.2015(4) 0.0169(14) Uani 1 1 d . . . . .
H17 H 0.2293 0.5623 -0.1506 0.020 Uiso 1 1 calc R . . . .
C19 C 0.0609(6) 0.5506(5) -0.3453(4) 0.0186(15) Uani 1 1 d . . . . .
H19 H 0.0191 0.5485 -0.3975 0.022 Uiso 1 1 calc R . . . .
C21 C 0.0165(5) 0.5676(5) -0.2675(4) 0.0154(14) Uani 1 1 d . . . . .
C9 C 0.7426(5) 0.3707(4) -0.3004(4) 0.0143(14) Uani 1 1 d . . . . .
C18 C 0.1632(6) 0.5370(5) -0.3477(4) 0.0164(14) Uani 1 1 d . . . . .
H18 H 0.1905 0.5253 -0.4020 0.020 Uiso 1 1 calc R . . . .
C22 C -0.0957(6) 0.5866(5) -0.2694(5) 0.0210(15) Uani 1 1 d . . . . .
C5 C 0.5883(6) 0.3914(5) -0.2270(4) 0.0171(14) Uani 1 1 d . . . . .
H5 H 0.5510 0.3775 -0.1779 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6854(6) 0.3521(5) -0.2308(4) 0.0187(15) Uani 1 1 d . . . . .
H8 H 0.7128 0.3119 -0.1848 0.022 Uiso 1 1 calc R . . . .
O1 O 0.8950(4) 0.3187(4) -0.2278(3) 0.0247(11) Uani 1 1 d . . . . .
O2 O -0.1391(4) 0.6115(5) -0.3380(4) 0.0353(14) Uani 1 1 d . . . . .
C11 C 0.9019(6) 0.3092(5) -0.3785(4) 0.0170(14) Uani 1 1 d . . . . .
C10 C 0.8501(5) 0.3318(5) -0.2986(4) 0.0132(13) Uani 1 1 d . . . . .
C16 C 0.8479(6) 0.2809(5) -0.4551(4) 0.0171(15) Uani 1 1 d . . . . .
H16 H 0.7755 0.2817 -0.4591 0.021 Uiso 1 1 calc R . . . .
C13 C 1.0588(6) 0.2762(5) -0.4438(5) 0.0243(17) Uani 1 1 d . . . . .
H13 H 1.1311 0.2738 -0.4399 0.029 Uiso 1 1 calc R . . . .
C15 C 0.9011(7) 0.2514(5) -0.5257(5) 0.0222(16) Uani 1 1 d . . . . .
H15 H 0.8647 0.2320 -0.5778 0.027 Uiso 1 1 calc R . . . .
C14 C 1.0064(7) 0.2503(6) -0.5203(5) 0.0251(17) Uani 1 1 d . . . . .
H14 H 1.0424 0.2319 -0.5689 0.030 Uiso 1 1 calc R . . . .
C23 C -0.1545(5) 0.5734(5) -0.1909(4) 0.0175(14) Uani 1 1 d . . . . .
C28 C -0.2453(6) 0.6258(5) -0.1886(5) 0.0238(16) Uani 1 1 d . . . . .
H28 H -0.2656 0.6693 -0.2345 0.029 Uiso 1 1 calc R . . . .
C24 C -0.1255(6) 0.5095(5) -0.1236(4) 0.0201(15) Uani 1 1 d . . . . .
H24 H -0.0636 0.4734 -0.1243 0.024 Uiso 1 1 calc R . . . .
C12 C 1.0088(6) 0.3051(5) -0.3735(5) 0.0208(15) Uani 1 1 d . . . . .
H12 H 1.0463 0.3224 -0.3213 0.025 Uiso 1 1 calc R . . . .
C25 C -0.1885(7) 0.4988(6) -0.0548(5) 0.0272(17) Uani 1 1 d . . . . .
H25 H -0.1685 0.4554 -0.0087 0.033 Uiso 1 1 calc R . . . .
C27 C -0.3066(6) 0.6147(6) -0.1192(6) 0.0297(19) Uani 1 1 d . . . . .
H27 H -0.3678 0.6516 -0.1175 0.036 Uiso 1 1 calc R . . . .
C26 C -0.2784(6) 0.5496(6) -0.0525(5) 0.0303(18) Uani 1 1 d . . . . .
H26 H -0.3209 0.5405 -0.0059 0.036 Uiso 1 1 calc R . . . .


_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
Au2 C2 1.981(7) . ?
Au2 C3 1.983(6) . ?
Au2 Au1 3.2262(4) 3_665 ?
Co1 N6 2.190(6) . ?
Co1 N2 2.112(5) . ?
Co1 N3 2.103(5) . ?
Co1 N1 2.098(5) . ?
Co1 N4 2.109(6) . ?
Co1 N5 2.194(6) . ?
C2 N2 1.144(9) . ?
C3 N3 1.146(8) 4_576 ?
N6 C17 1.347(9) . ?
N6 C18 1.343(8) . ?
N3 C3 1.146(8) 4_575 ?
N1 C1 1.141(8) . ?
N4 C4 1.139(8) . ?
N5 C6 1.348(8) . ?
N5 C5 1.337(8) . ?
Au1 Au2 3.2262(4) 3_665 ?
Au1 C1 1.986(7) . ?
Au1 C4 1.980(6) 4_566 ?
C6 C7 1.376(10) . ?
C20 C17 1.373(10) . ?
C20 C21 1.398(10) . ?
C7 C9 1.412(9) . ?
C4 Au1 1.980(6) 4_565 ?
C19 C21 1.394(9) . ?
C19 C18 1.360(10) . ?
C21 C22 1.497(10) . ?
C9 C8 1.380(9) . ?
C9 C10 1.507(9) . ?
C22 O2 1.222(9) . ?
C22 C23 1.495(10) . ?
C5 C8 1.389(10) . ?
O1 C10 1.226(8) . ?
C11 C10 1.484(9) . ?
C11 C16 1.398(9) . ?
C11 C12 1.405(10) . ?
C16 C15 1.396(10) . ?
C13 C14 1.378(13) . ?
C13 C12 1.367(11) . ?
C15 C14 1.382(12) . ?
C23 C28 1.391(10) . ?
C23 C24 1.391(9) . ?
C28 C27 1.394(11) . ?
C24 C25 1.400(10) . ?
C25 C26 1.369(11) . ?
C27 C26 1.392(12) . ?

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 Au2 C3 175.2(3) . . ?
C2 Au2 Au1 109.2(2) . 3_665 ?
C3 Au2 Au1 75.31(19) . 3_665 ?
N6 Co1 N5 176.25(19) . . ?
N2 Co1 N6 89.5(2) . . ?
N2 Co1 N5 92.8(2) . . ?
N3 Co1 N6 90.1(2) . . ?
N3 Co1 N2 92.2(2) . . ?
N3 Co1 N4 87.3(2) . . ?
N3 Co1 N5 92.7(2) . . ?
N1 Co1 N6 86.0(2) . . ?
N1 Co1 N2 88.5(2) . . ?
N1 Co1 N3 176.1(2) . . ?
N1 Co1 N4 92.0(2) . . ?
N1 Co1 N5 91.1(2) . . ?
N4 Co1 N6 90.1(2) . . ?
N4 Co1 N2 179.4(2) . . ?
N4 Co1 N5 87.6(2) . . ?
N2 C2 Au2 174.7(6) . . ?
N3 C3 Au2 176.5(6) 4_576 . ?
C17 N6 Co1 122.4(5) . . ?
C18 N6 Co1 120.8(5) . . ?
C18 N6 C17 116.5(6) . . ?
C2 N2 Co1 171.1(6) . . ?
C3 N3 Co1 172.1(5) 4_575 . ?
C1 N1 Co1 171.9(5) . . ?
C4 N4 Co1 171.7(6) . . ?
C6 N5 Co1 122.7(4) . . ?
C5 N5 Co1 120.1(5) . . ?
C5 N5 C6 117.1(6) . . ?
C1 Au1 Au2 92.1(2) . 3_665 ?
C4 Au1 Au2 84.1(2) 4_566 3_665 ?
C4 Au1 C1 176.1(3) 4_566 . ?
N1 C1 Au1 172.8(6) . . ?
N5 C6 C7 124.0(6) . . ?
C17 C20 C21 118.8(7) . . ?
C6 C7 C9 119.0(6) . . ?
N4 C4 Au1 175.4(6) . 4_565 ?
N6 C17 C20 124.3(6) . . ?
C18 C19 C21 121.1(6) . . ?
C20 C21 C22 124.7(6) . . ?
C19 C21 C20 116.4(7) . . ?
C19 C21 C22 118.6(6) . . ?
C7 C9 C10 124.6(6) . . ?
C8 C9 C7 116.6(6) . . ?
C8 C9 C10 118.7(6) . . ?
N6 C18 C19 122.7(6) . . ?
O2 C22 C21 118.0(7) . . ?
O2 C22 C23 120.3(7) . . ?
C23 C22 C21 121.7(6) . . ?
N5 C5 C8 122.4(6) . . ?
C9 C8 C5 120.9(6) . . ?
C16 C11 C10 122.1(6) . . ?
C16 C11 C12 119.2(7) . . ?
C12 C11 C10 118.3(6) . . ?
O1 C10 C9 117.7(6) . . ?
O1 C10 C11 119.9(6) . . ?
C11 C10 C9 122.4(6) . . ?
C15 C16 C11 119.5(7) . . ?
C12 C13 C14 121.4(8) . . ?
C14 C15 C16 120.5(8) . . ?
C13 C14 C15 119.5(8) . . ?
C28 C23 C22 116.8(7) . . ?
C28 C23 C24 119.5(7) . . ?
C24 C23 C22 123.6(7) . . ?
C23 C28 C27 120.4(7) . . ?
C23 C24 C25 119.2(7) . . ?
C13 C12 C11 119.9(7) . . ?
C26 C25 C24 121.5(8) . . ?
C26 C27 C28 120.2(7) . . ?
C25 C26 C27 119.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
