# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1S_100K
_database_code_depnum_ccdc_archive 'CCDC 2309223'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T16:28:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H20 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.5698(8)
_cell_length_b                   6.3006(3)
_cell_length_c                   9.9989(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.660(2)
_cell_angle_gamma                90
_cell_volume                     898.43(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      24.989
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_number            6299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_full        24.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    0.98
_reflns_Friedel_fraction_max     0.98
_reflns_Friedel_coverage         0.804
_reflns_number_total             1564
_reflns_number_gt                1563
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1564
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(11)
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.139

# start Validation Reply Form
_vrf_PLAT987_1S_100K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.064(11)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.81157(5) 1 0.01125(12) Uani 1 2 d S T P . .
Au2 Au 0 0.80922(3) 0 0.01140(13) Uani 1 2 d S T P . .
Cd1 Cd 0.5 0.5412(3) 0.5 0.01035(14) Uani 1 2 d S T P . .
C2 C 0.1185(6) 0.8110(11) 0.1787(9) 0.0132(17) Uani 1 1 d . . . . .
N2 N 0.1860(5) 0.8193(10) 0.2831(8) 0.0213(15) Uani 1 1 d . . . . .
N1 N 0.5108(6) 0.7900(8) 0.6931(9) 0.0180(18) Uani 1 1 d . . . . .
N3 N 0.3434(3) 0.5222(15) 0.4569(5) 0.0150(13) Uani 1 1 d . . . . .
H3A H 0.337508 0.498288 0.540492 0.018 Uiso 1 1 calc R U . . .
H3B H 0.315822 0.645373 0.421034 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2804(5) 0.1856(11) 0.1143(8) 0.0223(16) Uani 1 1 d . . . . .
H5A H 0.304409 0.188859 0.03963 0.033 Uiso 1 1 calc R U . . .
H5B H 0.215037 0.222273 0.072606 0.033 Uiso 1 1 calc R U . . .
H5C H 0.287952 0.045703 0.155414 0.033 Uiso 1 1 calc R U . . .
N4 N 0.4355(5) 0.3011(9) 0.3026(8) 0.0140(16) Uani 1 1 d . . . . .
H4A H 0.461407 0.32044 0.238782 0.017 Uiso 1 1 calc R U . . .
H4B H 0.445835 0.167857 0.334689 0.017 Uiso 1 1 calc R U . . .
C1 C 0.5066(6) 0.8025(10) 0.8049(10) 0.0152(19) Uani 1 1 d . . . . .
C4 C 0.3339(5) 0.3444(13) 0.2335(7) 0.0148(14) Uani 1 1 d . . . . .
H4 H 0.325119 0.485627 0.188913 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2968(5) 0.3500(12) 0.3522(8) 0.0194(15) Uani 1 1 d . . . . .
H3C H 0.229599 0.373672 0.30905 0.023 Uiso 1 1 calc R U . . .
H3D H 0.308633 0.214869 0.402929 0.023 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.995(9) . ?
Au1 C1 1.995(9) 2_657 ?
Au1 Au2 3.1355(5) 3_556 ?
Au1 Au2 3.1651(5) 3_546 ?
Au2 C2 1.987(8) 2 ?
Au2 C2 1.987(8) . ?
Cd1 N3 2.302(4) . ?
Cd1 N3 2.302(4) 2_656 ?
Cd1 N4 2.367(7) . ?
Cd1 N4 2.367(6) 2_656 ?
Cd1 N1 2.439(7) . ?
Cd1 N1 2.439(7) 2_656 ?
C2 N2 1.147(11) . ?
N1 C1 1.149(12) . ?
N3 C3 1.480(10) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
C5 C4 1.522(10) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
N4 C4 1.476(10) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
C4 C3 1.514(9) . ?
C4 H4 0.98 . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 176.7(4) . 2_657 ?
C1 Au1 Au2 91.65(17) . 3_556 ?
C1 Au1 Au2 91.65(17) 2_657 3_556 ?
C1 Au1 Au2 88.35(17) . 3_546 ?
C1 Au1 Au2 88.35(17) 2_657 3_546 ?
Au2 Au1 Au2 180 3_556 3_546 ?
C2 Au2 C2 179.4(4) 2 . ?
C2 Au2 Au1 90.32(19) 2 3_444 ?
C2 Au2 Au1 90.32(19) . 3_444 ?
C2 Au2 Au1 89.68(19) 2 3_454 ?
C2 Au2 Au1 89.68(19) . 3_454 ?
Au1 Au2 Au1 180 3_444 3_454 ?
N3 Cd1 N3 174.0(5) . 2_656 ?
N3 Cd1 N4 75.4(2) . . ?
N3 Cd1 N4 100.7(3) 2_656 . ?
N3 Cd1 N4 100.7(3) . 2_656 ?
N3 Cd1 N4 75.4(2) 2_656 2_656 ?
N4 Cd1 N4 100.5(3) . 2_656 ?
N3 Cd1 N1 85.0(3) . . ?
N3 Cd1 N1 98.8(3) 2_656 . ?
N4 Cd1 N1 160.4(2) . . ?
N4 Cd1 N1 83.1(2) 2_656 . ?
N3 Cd1 N1 98.8(3) . 2_656 ?
N3 Cd1 N1 85.0(3) 2_656 2_656 ?
N4 Cd1 N1 83.1(2) . 2_656 ?
N4 Cd1 N1 160.4(2) 2_656 2_656 ?
N1 Cd1 N1 100.0(3) . 2_656 ?
N2 C2 Au2 177.4(6) . . ?
C1 N1 Cd1 143.3(5) . . ?
C3 N3 Cd1 110.7(4) . . ?
C3 N3 H3A 109.5 . . ?
Cd1 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
Cd1 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 N4 Cd1 106.8(4) . . ?
C4 N4 H4A 110.4 . . ?
Cd1 N4 H4A 110.4 . . ?
C4 N4 H4B 110.4 . . ?
Cd1 N4 H4B 110.4 . . ?
H4A N4 H4B 108.6 . . ?
N1 C1 Au1 177.7(5) . . ?
N4 C4 C3 108.1(6) . . ?
N4 C4 C5 113.1(6) . . ?
C3 C4 C5 111.6(6) . . ?
N4 C4 H4 107.9 . . ?
C3 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
N3 C3 C4 109.8(6) . . ?
N3 C3 H3C 109.7 . . ?
C4 C3 H3C 109.7 . . ?
N3 C3 H3D 109.7 . . ?
C4 C3 H3D 109.7 . . ?
H3C C3 H3D 108.2 . . ?



# END of CIF
####################################################################### 
# 
# 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_1S_300K
_database_code_depnum_ccdc_archive 'CCDC 2309224'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-14T17:27:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H20 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.7042(9)
_cell_length_b                   6.4059(4)
_cell_length_c                   9.9622(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.882(2)
_cell_angle_gamma                90
_cell_volume                     916.39(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5217
_cell_measurement_theta_min      2.813
_cell_measurement_theta_max      25.025
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_number            5217
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.824
_reflns_number_total             1600
_reflns_number_gt                1584
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1600
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.112(15)
_refine_diff_density_max         2.137
_refine_diff_density_min         -3.183
_refine_diff_density_rms         0.228

# start Validation Reply Form
_vrf_PLAT972_1S_300K             
;
PROBLEM: Check Calcd Resid. Dens. 2.37Ang From N4 -3.19 eA-3
RESPONSE: This negative residual density is placed close to the 
the heavy Cd atom (coordinated by amie N4 atom), which possess
lots of electrons, thus there is a relatively large uncertainty
in the number of electrons determined from the X-ray diffraction
experiment. This uncertainty is related also to the difficulty
in determining the absorption coefficient for such heavy atoms
which often occurs for the crystal structures of coordination
polymers bearing heavy atoms. In particular, it could appear
due to the high temperature of the measurement providing larger
structural disorder. This happens for this compound as this
alert disappears at low temperatures, for the measurement
conducted at 100 K (see the structure of 1S_100K).
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT974_1S_300K             
;
PROBLEM: Check Calcd Negative Resid. Density on Cd1 -2.14 eA-3
RESPONSE: This negative residual density is placed on the heavy
Cd atom which possess lots of electrons, thus there is a 
relatively large uncertainty in the number of electrons determined 
from the X-ray diffraction experiment. This uncertainty is related
also to the difficulty in determining the absorption coefficient 
for such heavy atoms which often occurs for the crystal structures
of coordination polymers bearing heavy atoms. In particular, it
could appear due to the high temperature of the measurement
providing larger structural disorder. This happens for this 
compound as this alert disappears at low temperatures, for the 
measurement conducted at 100 K (see the structure of 1S_100K).
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT987_1S_300K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.112(15)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.81181(7) 1 0.0341(2) Uani 1 2 d S T P . .
Au2 Au 0 0.80916(7) 0 0.0351(2) Uani 1 2 d S T P . .
Cd1 Cd 0.5 0.5410(4) 0.5 0.0301(2) Uani 1 2 d S T P . .
C2 C 0.1171(12) 0.8080(18) 0.180(2) 0.044(4) Uani 1 1 d . . . . .
N2 N 0.1851(11) 0.815(2) 0.285(2) 0.061(4) Uani 1 1 d . . . . .
N1 N 0.5089(13) 0.7885(14) 0.6916(18) 0.049(4) Uani 1 1 d . . . . .
N3 N 0.3452(5) 0.525(3) 0.4566(9) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.339328 0.501899 0.540568 0.049 Uiso 1 1 calc R U . . .
H3B H 0.317947 0.646092 0.420237 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2823(10) 0.184(2) 0.1164(14) 0.060(4) Uani 1 1 d . . . . .
H5A H 0.305796 0.186405 0.041158 0.09 Uiso 1 1 calc R U . . .
H5B H 0.217246 0.219049 0.074262 0.09 Uiso 1 1 calc R U . . .
H5C H 0.290548 0.047665 0.15918 0.09 Uiso 1 1 calc R U . . .
N4 N 0.4352(9) 0.3029(16) 0.3028(16) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.460395 0.321701 0.238113 0.051 Uiso 1 1 calc R U . . .
H4B H 0.446206 0.17224 0.335728 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5066(12) 0.8018(16) 0.806(2) 0.042(4) Uani 1 1 d . . . . .
C4 C 0.3348(8) 0.342(2) 0.2338(13) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.325669 0.479546 0.186446 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2989(8) 0.355(2) 0.3516(14) 0.046(3) Uani 1 1 d . . . . .
H3C H 0.232249 0.380271 0.307326 0.056 Uiso 1 1 calc R U . . .
H3D H 0.309638 0.223432 0.403703 0.056 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.982(18) 2_657 ?
Au1 C1 1.982(18) . ?
Au1 Au2 3.1860(8) 3_556 ?
Au1 Au2 3.2199(8) 3_546 ?
Au2 C2 1.981(18) 2 ?
Au2 C2 1.981(18) . ?
Cd1 N3 2.293(7) 2_656 ?
Cd1 N3 2.293(7) . ?
Cd1 N4 2.367(12) . ?
Cd1 N4 2.367(12) 2_656 ?
Cd1 N1 2.442(12) . ?
Cd1 N1 2.442(12) 2_656 ?
C2 N2 1.15(2) . ?
N1 C1 1.15(2) . ?
N3 C3 1.48(2) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
C5 C4 1.513(17) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
N4 C4 1.466(18) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
C4 C3 1.496(17) . ?
C4 H4 0.98 . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 176.3(6) 2_657 . ?
C1 Au1 Au2 91.9(3) 2_657 3_556 ?
C1 Au1 Au2 91.9(3) . 3_556 ?
C1 Au1 Au2 88.1(3) 2_657 3_546 ?
C1 Au1 Au2 88.1(3) . 3_546 ?
Au2 Au1 Au2 180 3_556 3_546 ?
C2 Au2 C2 179.6(7) 2 . ?
C2 Au2 Au1 89.8(3) 2 3_444 ?
C2 Au2 Au1 89.8(3) . 3_444 ?
C2 Au2 Au1 90.2(3) 2 3_454 ?
C2 Au2 Au1 90.2(3) . 3_454 ?
Au1 Au2 Au1 180 3_444 3_454 ?
N3 Cd1 N3 174.8(9) 2_656 . ?
N3 Cd1 N4 101.2(5) 2_656 . ?
N3 Cd1 N4 75.4(4) . . ?
N3 Cd1 N4 75.4(4) 2_656 2_656 ?
N3 Cd1 N4 101.2(5) . 2_656 ?
N4 Cd1 N4 99.7(6) . 2_656 ?
N3 Cd1 N1 99.3(6) 2_656 . ?
N3 Cd1 N1 84.1(5) . . ?
N4 Cd1 N1 159.5(5) . . ?
N4 Cd1 N1 84.3(4) 2_656 . ?
N3 Cd1 N1 84.1(5) 2_656 2_656 ?
N3 Cd1 N1 99.3(6) . 2_656 ?
N4 Cd1 N1 84.3(4) . 2_656 ?
N4 Cd1 N1 159.5(5) 2_656 2_656 ?
N1 Cd1 N1 99.0(6) . 2_656 ?
N2 C2 Au2 177.6(11) . . ?
C1 N1 Cd1 143.4(8) . . ?
C3 N3 Cd1 110.3(8) . . ?
C3 N3 H3A 109.6 . . ?
Cd1 N3 H3A 109.6 . . ?
C3 N3 H3B 109.6 . . ?
Cd1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 N4 Cd1 107.3(8) . . ?
C4 N4 H4A 110.3 . . ?
Cd1 N4 H4A 110.3 . . ?
C4 N4 H4B 110.3 . . ?
Cd1 N4 H4B 110.3 . . ?
H4A N4 H4B 108.5 . . ?
N1 C1 Au1 177.4(10) . . ?
N4 C4 C3 108.5(10) . . ?
N4 C4 C5 113.2(11) . . ?
C3 C4 C5 112.5(11) . . ?
N4 C4 H4 107.5 . . ?
C3 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
N3 C3 C4 111.2(10) . . ?
N3 C3 H3C 109.4 . . ?
C4 C3 H3C 109.4 . . ?
N3 C3 H3D 109.4 . . ?
C4 C3 H3D 109.4 . . ?
H3C C3 H3D 108 . . ?



# END of CIF
####################################################################### 
# 
# 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_1R_100K
_database_code_depnum_ccdc_archive 'CCDC 2309225'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T16:26:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H20 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.5671(14)
_cell_length_b                   6.3024(5)
_cell_length_c                   9.9993(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.676(3)
_cell_angle_gamma                90
_cell_volume                     898.46(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      24.986
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_number            5026
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_full        24.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.99
_reflns_Friedel_fraction_max     0.99
_reflns_Friedel_coverage         0.812
_reflns_number_total             1571
_reflns_number_gt                1568
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1571
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.097(12)
_refine_diff_density_max         1.991
_refine_diff_density_min         -2.533
_refine_diff_density_rms         0.17

# start Validation Reply Form
_vrf_PLAT972_1R_100K             
;
PROBLEM: Check Calcd Resid. Dens. 2.33Ang From N4 -2.51 eA-3
RESPONSE: This negative residual density is placed close to the 
the heavy Cd atom (coordinated by amie N4 atom), which possess
lots of electrons, thus there is a relatively large uncertainty
in the number of electrons determined from the X-ray diffraction
experiment. This uncertainty is related also to the difficulty
in determining the absorption coefficient for such heavy atoms
which often occurs for the crystal structures of coordination
polymers bearing heavy atoms.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT987_1R_100K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.097(12)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1 0.19440(4) 1 0.01127(14) Uani 1 2 d S T P . .
Au1 Au 0.5 0.19215(5) 0 0.01095(14) Uani 1 2 d S T P . .
Cd1 Cd 0.5 0.4626(3) 0.5 0.01030(15) Uani 1 2 d S T P . .
C1 C 0.4926(7) 0.2026(10) 0.1942(13) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.8131(6) 0.1839(12) 0.7165(10) 0.0224(18) Uani 1 1 d . . . . .
N1 N 0.4890(7) 0.2140(8) 0.3075(10) 0.015(2) Uani 1 1 d . . . . .
C5 C 0.7190(6) 0.8192(12) 0.8850(8) 0.0220(17) Uani 1 1 d . . . . .
H5A H 0.713406 0.957941 0.84268 0.033 Uiso 1 1 calc R U . . .
H5B H 0.784055 0.780349 0.930477 0.033 Uiso 1 1 calc R U . . .
H5C H 0.692683 0.820192 0.95688 0.033 Uiso 1 1 calc R U . . .
N3 N 0.6565(3) 0.4821(16) 0.5422(5) 0.0143(14) Uani 1 1 d . . . . .
H3A H 0.684271 0.358895 0.577466 0.017 Uiso 1 1 calc R U . . .
H3B H 0.662275 0.507338 0.458631 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8811(7) 0.1923(12) 0.8213(11) 0.018(2) Uani 1 1 d . . . . .
C4 C 0.6667(5) 0.6595(14) 0.7663(8) 0.0153(15) Uani 1 1 d . . . . .
H4 H 0.675994 0.518599 0.811312 0.018 Uiso 1 1 calc R U . . .
N4 N 0.5646(6) 0.7017(10) 0.6978(9) 0.0131(17) Uani 1 1 d . . . . .
H4A H 0.5538 0.835084 0.666196 0.016 Uiso 1 1 calc R U . . .
H4B H 0.539071 0.681202 0.762097 0.016 Uiso 1 1 calc R U . . .
C3 C 0.7025(5) 0.6534(13) 0.6475(8) 0.0164(15) Uani 1 1 d . . . . .
H3C H 0.690331 0.788582 0.596906 0.02 Uiso 1 1 calc R U . . .
H3D H 0.769737 0.630437 0.69015 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 C2 1.991(10) . ?
Au2 C2 1.991(10) 2_757 ?
Au2 Au1 3.1370(5) 3_556 ?
Au2 Au1 3.1654(5) 3_546 ?
Au1 C1 1.992(12) . ?
Au1 C1 1.992(12) 2_655 ?
Cd1 N3 2.303(5) . ?
Cd1 N3 2.303(5) 2_656 ?
Cd1 N4 2.366(8) . ?
Cd1 N4 2.366(8) 2_656 ?
Cd1 N1 2.434(8) 2_656 ?
Cd1 N1 2.434(8) . ?
C1 N1 1.159(15) . ?
N2 C2 1.154(13) . ?
C5 C4 1.519(10) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
N3 C3 1.476(11) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
C4 N4 1.481(11) . ?
C4 C3 1.501(11) . ?
C4 H4 0.98 . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?

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 C2 179.2(4) . 2_757 ?
C2 Au2 Au1 90.4(2) . 3_556 ?
C2 Au2 Au1 90.4(2) 2_757 3_556 ?
C2 Au2 Au1 89.6(2) . 3_546 ?
C2 Au2 Au1 89.6(2) 2_757 3_546 ?
Au1 Au2 Au1 180 3_556 3_546 ?
C1 Au1 C1 176.2(4) . 2_655 ?
C1 Au1 Au2 91.89(18) . 3_444 ?
C1 Au1 Au2 91.89(18) 2_655 3_444 ?
C1 Au1 Au2 88.11(18) . 3_454 ?
C1 Au1 Au2 88.11(18) 2_655 3_454 ?
Au2 Au1 Au2 180 3_444 3_454 ?
N3 Cd1 N3 173.9(5) . 2_656 ?
N3 Cd1 N4 75.5(3) . . ?
N3 Cd1 N4 100.5(3) 2_656 . ?
N3 Cd1 N4 100.5(3) . 2_656 ?
N3 Cd1 N4 75.5(3) 2_656 2_656 ?
N4 Cd1 N4 100.9(3) . 2_656 ?
N3 Cd1 N1 99.0(3) . 2_656 ?
N3 Cd1 N1 85.0(3) 2_656 2_656 ?
N4 Cd1 N1 83.0(2) . 2_656 ?
N4 Cd1 N1 160.5(3) 2_656 2_656 ?
N3 Cd1 N1 85.0(3) . . ?
N3 Cd1 N1 99.0(3) 2_656 . ?
N4 Cd1 N1 160.5(3) . . ?
N4 Cd1 N1 83.0(2) 2_656 . ?
N1 Cd1 N1 99.9(3) 2_656 . ?
N1 C1 Au1 178.2(6) . . ?
C1 N1 Cd1 142.9(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 N3 Cd1 110.1(5) . . ?
C3 N3 H3A 109.6 . . ?
Cd1 N3 H3A 109.6 . . ?
C3 N3 H3B 109.6 . . ?
Cd1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.2 . . ?
N2 C2 Au2 177.5(7) . . ?
N4 C4 C3 108.0(6) . . ?
N4 C4 C5 112.4(6) . . ?
C3 C4 C5 112.5(7) . . ?
N4 C4 H4 107.9 . . ?
C3 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C4 N4 Cd1 106.8(5) . . ?
C4 N4 H4A 110.4 . . ?
Cd1 N4 H4A 110.4 . . ?
C4 N4 H4B 110.4 . . ?
Cd1 N4 H4B 110.4 . . ?
H4A N4 H4B 108.6 . . ?
N3 C3 C4 110.8(6) . . ?
N3 C3 H3C 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
C4 C3 H3D 109.5 . . ?
H3C C3 H3D 108.1 . . ?



# END of CIF
####################################################################### 
# 
# 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_1R_300K
_database_code_depnum_ccdc_archive 'CCDC 2309226'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-04-05T11:16:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H20 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.711(4)
_cell_length_b                   6.4114(14)
_cell_length_c                   9.978(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.935(9)
_cell_angle_gamma                90
_cell_volume                     918.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7774
_cell_measurement_theta_min      2.233
_cell_measurement_theta_max      25.019
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_number            7774
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.821
_reflns_number_total             1621
_reflns_number_gt                1501
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1621
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(17)
_refine_diff_density_max         0.733
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.189

# start Validation Reply Form
_vrf_PLAT987_1R_300K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.065(17)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.5 0.36648(9) 0 0.0372(3) Uani 1 2 d S T P . .
Au2 Au 0.5 0.86933(8) 0 0.0382(3) Uani 1 2 d S T P . .
Cd1 Cd 0.5 0.6361(5) 0.5 0.0320(3) Uani 1 2 d S T P . .
N3 N 0.6557(5) 0.652(3) 0.5446(10) 0.044(3) Uani 1 1 d . . . . .
H3A H 0.683148 0.53184 0.582616 0.053 Uiso 1 1 calc R U . . .
H3B H 0.661843 0.672955 0.4608 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6663(8) 0.832(2) 0.7663(14) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.675666 0.694654 0.813654 0.047 Uiso 1 1 calc R U . . .
N4 N 0.5653(8) 0.8754(17) 0.6973(15) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.555041 1.005959 0.664405 0.051 Uiso 1 1 calc R U . . .
H4B H 0.540006 0.857819 0.761869 0.051 Uiso 1 1 calc R U . . .
C1 C 0.4944(12) 0.3752(18) 0.196(2) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.6194(12) 0.867(2) 0.184(2) 0.048(4) Uani 1 1 d . . . . .
N1 N 0.4901(11) 0.3885(15) 0.3073(16) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.7007(9) 0.823(2) 0.6468(16) 0.048(3) Uani 1 1 d . . . . .
H3C H 0.687664 0.953993 0.594033 0.058 Uiso 1 1 calc R U . . .
H3D H 0.767631 0.801863 0.689406 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7176(11) 0.994(2) 0.8821(17) 0.061(4) Uani 1 1 d . . . . .
H5A H 0.782206 0.956012 0.929694 0.091 Uiso 1 1 calc R U . . .
H5B H 0.691049 0.999467 0.953281 0.091 Uiso 1 1 calc R U . . .
H5C H 0.712134 1.127657 0.836452 0.091 Uiso 1 1 calc R U . . .
N2 N 0.6849(10) 0.861(2) 0.2846(17) 0.061(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.999(17) 2_655 ?
Au1 C1 1.999(17) . ?
Au1 Au2 3.1875(11) 1_545 ?
Au1 Au2 3.2239(11) . ?
Au2 C2 2.02(2) . ?
Au2 C2 2.02(2) 2_655 ?
Cd1 N3 2.304(8) . ?
Cd1 N3 2.304(8) 2_656 ?
Cd1 N4 2.376(12) . ?
Cd1 N4 2.376(12) 2_656 ?
Cd1 N1 2.449(12) 2_656 ?
Cd1 N1 2.449(12) . ?
N3 C3 1.47(2) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
C4 N4 1.478(17) . ?
C4 C3 1.497(17) . ?
C4 C5 1.518(19) . ?
C4 H4 0.98 . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
C1 N1 1.14(2) . ?
C2 N2 1.11(2) . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 176.8(7) 2_655 . ?
C1 Au1 Au2 91.6(3) 2_655 1_545 ?
C1 Au1 Au2 91.6(3) . 1_545 ?
C1 Au1 Au2 88.4(3) 2_655 . ?
C1 Au1 Au2 88.4(3) . . ?
Au2 Au1 Au2 180 1_545 . ?
C2 Au2 C2 179.3(7) . 2_655 ?
C2 Au2 Au1 90.3(4) . 1_565 ?
C2 Au2 Au1 90.3(4) 2_655 1_565 ?
C2 Au2 Au1 89.7(4) . . ?
C2 Au2 Au1 89.7(4) 2_655 . ?
Au1 Au2 Au1 180 1_565 . ?
N3 Cd1 N3 174.9(10) . 2_656 ?
N3 Cd1 N4 75.1(4) . . ?
N3 Cd1 N4 101.5(5) 2_656 . ?
N3 Cd1 N4 101.5(5) . 2_656 ?
N3 Cd1 N4 75.1(4) 2_656 2_656 ?
N4 Cd1 N4 99.6(6) . 2_656 ?
N3 Cd1 N1 98.8(5) . 2_656 ?
N3 Cd1 N1 84.5(5) 2_656 2_656 ?
N4 Cd1 N1 84.2(4) . 2_656 ?
N4 Cd1 N1 159.7(4) 2_656 2_656 ?
N3 Cd1 N1 84.5(5) . . ?
N3 Cd1 N1 98.8(5) 2_656 . ?
N4 Cd1 N1 159.7(4) . . ?
N4 Cd1 N1 84.2(4) 2_656 . ?
N1 Cd1 N1 99.2(6) 2_656 . ?
C3 N3 Cd1 110.0(8) . . ?
C3 N3 H3A 109.7 . . ?
Cd1 N3 H3A 109.7 . . ?
C3 N3 H3B 109.7 . . ?
Cd1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
N4 C4 C3 107.6(11) . . ?
N4 C4 C5 111.3(12) . . ?
C3 C4 C5 112.4(10) . . ?
N4 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C4 N4 Cd1 106.5(8) . . ?
C4 N4 H4A 110.4 . . ?
Cd1 N4 H4A 110.4 . . ?
C4 N4 H4B 110.4 . . ?
Cd1 N4 H4B 110.4 . . ?
H4A N4 H4B 108.6 . . ?
N1 C1 Au1 177.2(11) . . ?
N2 C2 Au2 178.1(13) . . ?
C1 N1 Cd1 143.3(9) . . ?
N3 C3 C4 110.8(10) . . ?
N3 C3 H3C 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
C4 C3 H3D 109.5 . . ?
H3C C3 H3D 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_2_100K
_database_code_depnum_ccdc_archive 'CCDC 2309227'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-24T12:20:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C10 H20 Au2 Cd N8'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   18.5216(11)
_cell_length_b                   15.1445(9)
_cell_length_c                   6.3905(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1792.54(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10151
_cell_measurement_theta_min      2.906
_cell_measurement_theta_max      26.461
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_number            10151
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_fraction_full    0.97
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_coverage         0.798
_reflns_number_total             1814
_reflns_number_gt                1659
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²+1.4819P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1814
_refine_ls_number_parameters     96
_refine_ls_number_restraints     13
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.044
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.088(8)
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.149

# start Validation Reply Form
_vrf_PLAT987_2_100K              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.088(8)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.26092(2) 0.64277(2) 0.23750(12) 0.01430(10) Uani 1 1 d . . . . .
Cd1 Cd 0.5 0.5 0.51698(14) 0.0128(2) Uani 1 2 d S T P . .
N2 N 0.1102(4) 0.7388(5) 0.228(2) 0.0241(17) Uani 1 1 d . . . . .
C2 C 0.1659(4) 0.7054(5) 0.232(2) 0.0178(16) Uani 1 1 d . . . . .
C1 C 0.3552(4) 0.5809(6) 0.256(2) 0.014(2) Uani 1 1 d . . . . .
N4 N 0.5969(4) 0.5056(4) 0.7593(15) 0.021(2) Uani 1 1 d . . . . .
H4A H 0.580282 0.496966 0.888343 0.026 Uiso 1 1 calc R U . . .
H4B H 0.628583 0.463156 0.730511 0.026 Uiso 1 1 calc R U . . .
N1 N 0.4097(4) 0.5433(6) 0.2660(15) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.5288(4) 0.6485(5) 0.5436(13) 0.0212(18) Uani 1 1 d . . . . .
H3A H 0.548444 0.667112 0.424349 0.025 Uiso 1 1 calc R U . . .
H3B H 0.488945 0.679835 0.566736 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6319(5) 0.5912(7) 0.746(3) 0.042(3) Uani 1 1 d . U . . .
H4 H 0.654862 0.58796 0.60848 0.05 Uiso 1 1 calc R U . . .
C3 C 0.5795(6) 0.6615(7) 0.715(3) 0.045(3) Uani 1 1 d . U . . .
H3C H 0.605535 0.716136 0.690388 0.054 Uiso 1 1 calc R U . . .
H3D H 0.55214 0.66883 0.843218 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6934(6) 0.6049(7) 0.881(2) 0.033(3) Uani 1 1 d . . . . .
H5A H 0.677297 0.613442 1.022069 0.05 Uiso 1 1 calc R U . . .
H5B H 0.719477 0.656238 0.835127 0.05 Uiso 1 1 calc R U . . .
H5C H 0.724509 0.554251 0.874498 0.05 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.986(8) . ?
Au1 C2 2.000(8) . ?
Au1 Au1 3.2207(2) 8_544 ?
Au1 Au1 3.2208(2) 8_545 ?
Cd1 N3 2.318(7) . ?
Cd1 N3 2.318(7) 2_665 ?
Cd1 N4 2.372(8) . ?
Cd1 N4 2.372(8) 2_665 ?
Cd1 N1 2.408(8) 2_665 ?
Cd1 N1 2.408(8) . ?
N2 C2 1.150(9) . ?
C1 N1 1.161(10) . ?
N4 C4 1.451(12) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
N3 C3 1.455(16) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
C4 C5 1.441(16) . ?
C4 C3 1.456(13) . ?
C4 H4 0.98 . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C2 177.6(6) . . ?
C1 Au1 Au1 99.7(4) . 8_544 ?
C2 Au1 Au1 82.7(4) . 8_544 ?
C1 Au1 Au1 93.0(4) . 8_545 ?
C2 Au1 Au1 84.6(4) . 8_545 ?
Au1 Au1 Au1 165.572(19) 8_544 8_545 ?
N3 Cd1 N3 171.6(4) . 2_665 ?
N3 Cd1 N4 75.1(3) . . ?
N3 Cd1 N4 99.3(3) 2_665 . ?
N3 Cd1 N4 99.3(3) . 2_665 ?
N3 Cd1 N4 75.1(3) 2_665 2_665 ?
N4 Cd1 N4 98.5(4) . 2_665 ?
N3 Cd1 N1 98.8(3) . 2_665 ?
N3 Cd1 N1 86.8(3) 2_665 2_665 ?
N4 Cd1 N1 85.4(3) . 2_665 ?
N4 Cd1 N1 161.9(2) 2_665 2_665 ?
N3 Cd1 N1 86.8(3) . . ?
N3 Cd1 N1 98.8(3) 2_665 . ?
N4 Cd1 N1 161.9(2) . . ?
N4 Cd1 N1 85.4(3) 2_665 . ?
N1 Cd1 N1 96.5(4) 2_665 . ?
N2 C2 Au1 177.7(7) . . ?
N1 C1 Au1 178.8(8) . . ?
C4 N4 Cd1 109.5(7) . . ?
C4 N4 H4A 109.8 . . ?
Cd1 N4 H4A 109.8 . . ?
C4 N4 H4B 109.8 . . ?
Cd1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.2 . . ?
C1 N1 Cd1 140.8(10) . . ?
C3 N3 Cd1 109.6(6) . . ?
C3 N3 H3A 109.8 . . ?
Cd1 N3 H3A 109.8 . . ?
C3 N3 H3B 109.8 . . ?
Cd1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C5 C4 C3 120.2(11) . . ?
C5 C4 N4 116.7(11) . . ?
C3 C4 N4 111.3(8) . . ?
C5 C4 H4 101.6 . . ?
C3 C4 H4 101.6 . . ?
N4 C4 H4 101.6 . . ?
C4 C3 N3 115.8(12) . . ?
C4 C3 H3C 108.3 . . ?
N3 C3 H3C 108.3 . . ?
C4 C3 H3D 108.3 . . ?
N3 C3 H3D 108.3 . . ?
H3C C3 H3D 107.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_2_300K
_database_code_depnum_ccdc_archive 'CCDC 2309228'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-28T14:32:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C10 H20 Au2 Cd N8'
_chemical_formula_sum            'C10 H20 Au2 Cd N8'
_chemical_formula_weight         758.67
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   18.457(5)
_cell_length_b                   15.272(4)
_cell_length_c                   6.4830(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1827.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    13480
_cell_measurement_theta_min      2.667
_cell_measurement_theta_max      26.386
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    17.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_number            13480
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_coverage         0.822
_reflns_number_total             1868
_reflns_number_gt                1717
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+0.9645P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1868
_refine_ls_number_parameters     96
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(6)
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.108

# start Validation Reply Form
_vrf_PLAT987_2_300K              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.065(6)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.26148(2) 0.64176(2) 0.14604(12) 0.03895(10) Uani 1 1 d . . . . .
Cd1 Cd 0.5 0.5 0.42285(12) 0.03382(18) Uani 1 2 d S T P . .
N3 N 0.5285(4) 0.6468(4) 0.4491(12) 0.0463(18) Uani 1 1 d . . . . .
H3A H 0.548015 0.665107 0.331201 0.056 Uiso 1 1 calc R U . . .
H3B H 0.488362 0.677528 0.47156 0.056 Uiso 1 1 calc R U . . .
N2 N 0.1115(4) 0.7360(5) 0.143(3) 0.0626(18) Uani 1 1 d . . . . .
N4 N 0.5962(4) 0.5067(4) 0.6636(15) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.579223 0.498333 0.790551 0.059 Uiso 1 1 calc R U . . .
H4B H 0.628315 0.464702 0.636675 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1664(4) 0.7032(5) 0.1405(18) 0.0422(16) Uani 1 1 d . . . . .
N1 N 0.4099(4) 0.5436(6) 0.1754(14) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.3556(4) 0.5802(6) 0.1639(18) 0.0422(19) Uani 1 1 d . . . . .
C3 C 0.5798(6) 0.6614(6) 0.618(2) 0.076(4) Uani 1 1 d . . . . .
H3C H 0.606046 0.715211 0.591424 0.091 Uiso 1 1 calc R U . . .
H3D H 0.55247 0.669722 0.74471 0.091 Uiso 1 1 calc R U . . .
C4 C 0.6313(6) 0.5923(6) 0.651(3) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.654408 0.588816 0.514667 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6930(7) 0.6066(8) 0.782(2) 0.085(4) Uani 1 1 d . . . . .
H5A H 0.717248 0.659376 0.740952 0.128 Uiso 1 1 calc R U . . .
H5B H 0.725689 0.557992 0.770201 0.128 Uiso 1 1 calc R U . . .
H5C H 0.677078 0.611957 0.922381 0.128 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.978(8) . ?
Au1 C2 1.991(8) . ?
Au1 Au1 3.2691(8) 8_544 ?
Au1 Au1 3.2691(8) 8_545 ?
Cd1 N3 2.309(6) . ?
Cd1 N3 2.309(6) 2_665 ?
Cd1 N4 2.367(8) . ?
Cd1 N4 2.367(8) 2_665 ?
Cd1 N1 2.405(8) 2_665 ?
Cd1 N1 2.405(8) . ?
N3 C3 1.465(14) . ?
N3 H3A 0.89 . ?
N3 H3B 0.89 . ?
N2 C2 1.129(9) . ?
N4 C4 1.461(11) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
N1 C1 1.150(9) . ?
C3 C4 1.437(13) . ?
C3 H3C 0.97 . ?
C3 H3D 0.97 . ?
C4 C5 1.438(15) . ?
C4 H4 0.98 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C2 177.7(5) . . ?
C1 Au1 Au1 99.9(3) . 8_544 ?
C2 Au1 Au1 82.4(3) . 8_544 ?
C1 Au1 Au1 93.2(3) . 8_545 ?
C2 Au1 Au1 84.5(3) . 8_545 ?
Au1 Au1 Au1 165.101(19) 8_544 8_545 ?
N3 Cd1 N3 171.5(4) . 2_665 ?
N3 Cd1 N4 74.8(2) . . ?
N3 Cd1 N4 99.5(3) 2_665 . ?
N3 Cd1 N4 99.5(3) . 2_665 ?
N3 Cd1 N4 74.8(2) 2_665 2_665 ?
N4 Cd1 N4 97.5(4) . 2_665 ?
N3 Cd1 N1 99.2(3) . 2_665 ?
N3 Cd1 N1 86.5(3) 2_665 2_665 ?
N4 Cd1 N1 86.1(3) . 2_665 ?
N4 Cd1 N1 161.3(2) 2_665 2_665 ?
N3 Cd1 N1 86.5(3) . . ?
N3 Cd1 N1 99.2(3) 2_665 . ?
N4 Cd1 N1 161.3(2) . . ?
N4 Cd1 N1 86.1(3) 2_665 . ?
N1 Cd1 N1 96.3(4) 2_665 . ?
C3 N3 Cd1 110.5(5) . . ?
C3 N3 H3A 109.5 . . ?
Cd1 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
Cd1 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
C4 N4 Cd1 109.4(6) . . ?
C4 N4 H4A 109.8 . . ?
Cd1 N4 H4A 109.8 . . ?
C4 N4 H4B 109.8 . . ?
Cd1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.2 . . ?
N2 C2 Au1 177.4(11) . . ?
C1 N1 Cd1 141.3(9) . . ?
N1 C1 Au1 179.2(9) . . ?
C4 C3 N3 115.1(10) . . ?
C4 C3 H3C 108.5 . . ?
N3 C3 H3C 108.5 . . ?
C4 C3 H3D 108.5 . . ?
N3 C3 H3D 108.5 . . ?
H3C C3 H3D 107.5 . . ?
C3 C4 C5 119.9(11) . . ?
C3 C4 N4 111.9(8) . . ?
C5 C4 N4 116.9(11) . . ?
C3 C4 H4 101.3 . . ?
C5 C4 H4 101.3 . . ?
N4 C4 H4 101.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_3S_100K
_database_code_depnum_ccdc_archive 'CCDC 2309229'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T16:07:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H24 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C14 H24 Au2 Cd N8'
_chemical_formula_weight         810.74
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.4474(8)
_cell_length_b                   19.7190(10)
_cell_length_c                   6.6061(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2012.27(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23176
_cell_measurement_theta_min      2.637
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4309
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_number            23176
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_coverage         0.711
_reflns_number_total             3519
_reflns_number_gt                3384
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     227
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.032
_refine_ls_wR_factor_gt          0.0317
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(5)
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.11

# start Validation Reply Form
_vrf_PLAT987_3S_100K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.056(5)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.35462(2) 0.78818(2) 0.47762(4) 0.01387(7) Uani 1 1 d . . . . .
Au2 Au 0.14079(2) 0.25881(2) 0.01361(5) 0.01465(7) Uani 1 1 d . . . . .
Cd1 Cd 0.20324(3) 0.54473(2) 0.50780(8) 0.01144(10) Uani 1 1 d . . . . .
N6 N 0.0915(4) 0.5556(3) 1.2679(8) 0.0109(14) Uani 1 1 d D . . . .
H6B H 0.0921(4) 0.5150(7) 1.2067(12) 0.013 Uiso 1 1 d DR U . . .
H6A H 0.0452(8) 0.5528(3) 1.3494(14) 0.013 Uiso 1 1 d DR U . . .
C2 C 0.3986(4) 0.8823(3) 0.4691(11) 0.0164(16) Uani 1 1 d . . . . .
C3 C 0.1553(4) 0.3585(3) 0.0163(11) 0.0136(14) Uani 1 1 d . . . . .
N3 N 0.1621(3) 0.4168(3) 0.0151(9) 0.0155(12) Uani 1 1 d . . . . .
N1 N 0.2742(3) 0.6431(3) 0.4950(11) 0.0209(13) Uani 1 1 d . . . . .
N2 N 0.4233(4) 0.9371(3) 0.4627(9) 0.0183(14) Uani 1 1 d . . . . .
N4 N 0.1212(3) 0.1003(3) 0.0014(11) 0.0222(13) Uani 1 1 d . . . . .
N5 N 0.1167(4) 0.5594(3) 0.7904(8) 0.0139(15) Uani 1 1 d . . . . .
H5A H 0.06292 0.565015 0.744944 0.017 Uiso 1 1 calc R U . . .
H5B H 0.117248 0.52011 0.856706 0.017 Uiso 1 1 calc R U . . .
C1 C 0.3052(4) 0.6955(3) 0.4855(12) 0.0192(15) Uani 1 1 d . . . . .
N7 N 0.2917(5) 0.4872(4) 0.2799(8) 0.0175(16) Uani 1 1 d . . . . .
H7A H 0.25997 0.469534 0.180568 0.021 Uiso 1 1 calc R U . . .
H7B H 0.330069 0.515573 0.225791 0.021 Uiso 1 1 calc R U . . .
N8 N 0.3027(5) 0.4864(3) 0.7194(9) 0.0176(16) Uani 1 1 d . . . . .
H8A H 0.324425 0.5145 0.811639 0.021 Uiso 1 1 calc R U . . .
H8B H 0.276181 0.452478 0.783195 0.021 Uiso 1 1 calc R U . . .
C7 C 0.0798(5) 0.6813(4) 1.2227(10) 0.0168(17) Uani 1 1 d . . . . .
H7C H 0.122296 0.680899 1.330732 0.02 Uiso 1 1 calc R U . . .
H7D H 0.024635 0.695875 1.277776 0.02 Uiso 1 1 calc R U . . .
C8 C 0.1086(5) 0.7287(3) 1.0517(11) 0.0206(18) Uani 1 1 d . . . . .
H8C H 0.163987 0.749205 1.083736 0.025 Uiso 1 1 calc R U . . .
H8D H 0.066359 0.764469 1.031522 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1160(5) 0.6845(4) 0.8609(10) 0.0173(18) Uani 1 1 d . . . . .
H9A H 0.063184 0.686508 0.781659 0.021 Uiso 1 1 calc R U . . .
H9B H 0.164114 0.698992 0.77725 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1311(4) 0.6126(3) 0.9427(9) 0.0121(15) Uani 1 1 d . . . . .
H5 H 0.191138 0.609486 0.989693 0.015 Uiso 1 1 calc R U . . .
C4 C 0.1253(4) 0.1574(4) 0.0045(13) 0.0199(15) Uani 1 1 d . . . . .
C12 C 0.4243(7) 0.4006(5) 0.6667(13) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.387802 0.36826 0.73692 0.037 Uiso 1 1 calc R U . . .
H12B H 0.469384 0.415829 0.758375 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0717(5) 0.6110(3) 1.1274(10) 0.0126(15) Uani 1 1 d . . . . .
H6 H 0.011984 0.605283 1.080071 0.015 Uiso 1 1 calc R U . . .
C14 C 0.4159(7) 0.3998(6) 0.2953(13) 0.036(3) Uani 1 1 d . . . . .
H14A H 0.398843 0.365095 0.19901 0.044 Uiso 1 1 calc R U . . .
H14B H 0.451769 0.432941 0.226641 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3359(5) 0.4337(4) 0.3904(10) 0.0179(18) Uani 1 1 d . . . . .
H10 H 0.293545 0.39811 0.420599 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4641(5) 0.3685(4) 0.4749(15) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.525499 0.37849 0.466739 0.048 Uiso 1 1 calc R U . . .
H13B H 0.456584 0.319626 0.476532 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3714(5) 0.4602(4) 0.5913(10) 0.0168(17) Uani 1 1 d . . . . .
H11 H 0.411279 0.497512 0.561579 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.977(7) . ?
Au1 C1 1.981(7) . ?
Au1 Au2 3.2972(5) 3 ?
Au2 C3 1.980(6) . ?
Au2 C4 2.015(7) . ?
Cd1 N1 2.230(5) . ?
Cd1 N5 2.314(6) . ?
Cd1 N7 2.328(6) . ?
Cd1 N6 2.353(6) 1_554 ?
Cd1 N8 2.374(7) . ?
N6 C6 1.467(8) . ?
N6 H6B 0.897(13) . ?
N6 H6A 0.897(13) . ?
C2 N2 1.147(8) . ?
C3 N3 1.154(8) . ?
N1 C1 1.141(8) . ?
N4 C4 1.128(8) . ?
N5 C5 1.471(8) . ?
N5 H5A 0.89 . ?
N5 H5B 0.89 . ?
N7 C10 1.454(9) . ?
N7 H7A 0.89 . ?
N7 H7B 0.89 . ?
N8 C11 1.452(9) . ?
N8 H8A 0.89 . ?
N8 H8B 0.89 . ?
C7 C6 1.528(10) . ?
C7 C8 1.532(10) . ?
C7 H7C 0.97 . ?
C7 H7D 0.97 . ?
C8 C9 1.537(9) . ?
C8 H8C 0.97 . ?
C8 H8D 0.97 . ?
C9 C5 1.534(10) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C5 C6 1.527(8) . ?
C5 H5 0.98 . ?
C12 C11 1.515(12) . ?
C12 C13 1.545(12) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C6 H6 0.98 . ?
C14 C13 1.531(12) . ?
C14 C10 1.539(11) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C10 C11 1.527(9) . ?
C10 H10 0.98 . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C11 H11 0.98 . ?

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 Au1 C1 177.4(3) . . ?
C2 Au1 Au2 97.4(2) . 3 ?
C1 Au1 Au2 82.7(2) . 3 ?
C3 Au2 C4 178.8(3) . . ?
C3 Au2 Au1 80.3(2) . 3_545 ?
C4 Au2 Au1 98.5(2) . 3_545 ?
N1 Cd1 N5 101.9(2) . . ?
N1 Cd1 N7 96.4(2) . . ?
N5 Cd1 N7 157.2(2) . . ?
N1 Cd1 N6 104.8(2) . 1_554 ?
N5 Cd1 N6 96.2(2) . 1_554 ?
N7 Cd1 N6 92.2(2) . 1_554 ?
N1 Cd1 N8 97.2(2) . . ?
N5 Cd1 N8 87.7(2) . . ?
N7 Cd1 N8 76.40(18) . . ?
N6 Cd1 N8 156.2(2) 1_554 . ?
C6 N6 Cd1 130.4(5) . 1_556 ?
C6 N6 H6B 112.4 . . ?
Cd1 N6 H6B 102.5 1_556 . ?
C6 N6 H6A 104.9 . . ?
Cd1 N6 H6A 100.1 1_556 . ?
H6B N6 H6A 103 . . ?
N2 C2 Au1 179.2(7) . . ?
N3 C3 Au2 178.4(6) . . ?
C1 N1 Cd1 175.3(5) . . ?
C5 N5 Cd1 123.6(4) . . ?
C5 N5 H5A 106.4 . . ?
Cd1 N5 H5A 106.4 . . ?
C5 N5 H5B 106.4 . . ?
Cd1 N5 H5B 106.4 . . ?
H5A N5 H5B 106.5 . . ?
N1 C1 Au1 177.3(7) . . ?
C10 N7 Cd1 107.7(4) . . ?
C10 N7 H7A 110.2 . . ?
Cd1 N7 H7A 110.2 . . ?
C10 N7 H7B 110.2 . . ?
Cd1 N7 H7B 110.2 . . ?
H7A N7 H7B 108.5 . . ?
C11 N8 Cd1 107.6(4) . . ?
C11 N8 H8A 110.2 . . ?
Cd1 N8 H8A 110.2 . . ?
C11 N8 H8B 110.2 . . ?
Cd1 N8 H8B 110.2 . . ?
H8A N8 H8B 108.5 . . ?
C6 C7 C8 105.9(5) . . ?
C6 C7 H7C 110.6 . . ?
C8 C7 H7C 110.6 . . ?
C6 C7 H7D 110.6 . . ?
C8 C7 H7D 110.6 . . ?
H7C C7 H7D 108.7 . . ?
C7 C8 C9 106.3(5) . . ?
C7 C8 H8C 110.5 . . ?
C9 C8 H8C 110.5 . . ?
C7 C8 H8D 110.5 . . ?
C9 C8 H8D 110.5 . . ?
H8C C8 H8D 108.7 . . ?
C5 C9 C8 104.3(5) . . ?
C5 C9 H9A 110.9 . . ?
C8 C9 H9A 110.9 . . ?
C5 C9 H9B 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
N5 C5 C6 116.1(5) . . ?
N5 C5 C9 113.3(6) . . ?
C6 C5 C9 102.1(5) . . ?
N5 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C9 C5 H5 108.3 . . ?
N4 C4 Au2 176.3(6) . . ?
C11 C12 C13 105.3(6) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N6 C6 C5 113.3(6) . . ?
N6 C6 C7 113.5(5) . . ?
C5 C6 C7 105.1(5) . . ?
N6 C6 H6 108.2 . . ?
C5 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C13 C14 C10 104.4(7) . . ?
C13 C14 H14A 110.9 . . ?
C10 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C10 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N7 C10 C11 110.9(6) . . ?
N7 C10 C14 119.2(7) . . ?
C11 C10 C14 102.4(6) . . ?
N7 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C14 C10 H10 107.9 . . ?
C14 C13 C12 106.1(6) . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
N8 C11 C12 118.6(6) . . ?
N8 C11 C10 111.4(6) . . ?
C12 C11 C10 102.4(6) . . ?
N8 C11 H11 108 . . ?
C12 C11 H11 108 . . ?
C10 C11 H11 108 . . ?



# END of CIF
####################################################################### 
# 
# 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_3S_300K
_database_code_depnum_ccdc_archive 'CCDC 2309230'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T15:58:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H24 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C14 H24 Au2 Cd N8'
_chemical_formula_weight         810.74
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6818(4)
_cell_length_b                   19.6256(5)
_cell_length_c                   6.6615(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2050.18(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    23758
_cell_measurement_theta_min      2.448
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_number            23758
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_coverage         0.719
_reflns_number_total             3608
_reflns_number_gt                3112
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.8405P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3608
_refine_ls_number_parameters     234
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1177 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(8)
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.1
_refine_diff_density_rms         0.16

# start Validation Reply Form
_vrf_PLAT987_3S_300K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.053(8)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.85653(3) 0.78538(2) 0.48002(7) 0.03884(12) Uani 1 1 d . . . . .
Au2 Au 0.63950(3) 0.25550(2) 0.01175(8) 0.04225(13) Uani 1 1 d . . . . .
Cd1 Cd 0.70310(4) 0.54323(3) 0.50470(13) 0.03166(17) Uani 1 1 d . . . . .
N8 N 0.5937(6) 0.5541(5) 1.2632(13) 0.031(2) Uani 1 1 d D . . . .
N6 N 0.7998(7) 0.4849(6) 0.7155(13) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.821244 0.51321 0.8068 0.058 Uiso 1 1 calc R U . . .
H6B H 0.773378 0.451034 0.779097 0.058 Uiso 1 1 calc R U . . .
N7 N 0.6177(6) 0.5578(5) 0.7865(11) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.564892 0.564312 0.741806 0.041 Uiso 1 1 calc R U . . .
H7B H 0.617517 0.518022 0.85086 0.041 Uiso 1 1 calc R U . . .
N3 N 0.6613(5) 0.4131(4) 0.0118(16) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.6331(7) 0.6101(5) 0.9384(13) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.692038 0.605335 0.985276 0.036 Uiso 1 1 calc R U . . .
N1 N 0.7732(6) 0.6417(4) 0.493(2) 0.055(2) Uani 1 1 d . . . . .
N4 N 0.6213(6) 0.0967(5) 0.0012(19) 0.061(3) Uani 1 1 d . . . . .
C2 C 0.9022(6) 0.8788(5) 0.4706(17) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.8050(6) 0.6928(5) 0.487(2) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.9259(6) 0.9339(4) 0.4664(16) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.6548(6) 0.3552(5) 0.0126(18) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.7895(7) 0.4831(5) 0.2811(13) 0.041(3) Uani 1 1 d . . . . .
H5A H 0.757976 0.464422 0.184735 0.049 Uiso 1 1 calc R U . . .
H5B H 0.827263 0.511023 0.224468 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6218(9) 0.6832(6) 0.8590(16) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.671912 0.697591 0.785044 0.054 Uiso 1 1 calc R U . . .
H14B H 0.572548 0.686028 0.771276 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5743(7) 0.6089(5) 1.1235(15) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.515315 0.603332 1.077493 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5835(9) 0.6789(6) 1.2127(16) 0.044(3) Uani 1 1 d . . . . .
H12A H 0.626729 0.678693 1.316861 0.053 Uiso 1 1 calc R U . . .
H12B H 0.529937 0.693453 1.271763 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6091(7) 0.7271(5) 1.045(2) 0.054(4) Uani 1 1 d . . . . .
H13A H 0.661525 0.750747 1.078688 0.065 Uiso 1 1 calc R U . . .
H13B H 0.564785 0.760706 1.021677 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8686(8) 0.4576(6) 0.5877(16) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.907446 0.495189 0.555534 0.05 Uiso 1 1 calc R U . . .
C4 C 0.6248(6) 0.1541(5) 0.003(2) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.8328(7) 0.4309(6) 0.3942(18) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.79108 0.395476 0.426979 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9123(12) 0.3954(10) 0.299(2) 0.088(6) Uani 1 1 d . . . . .
H9A H 0.895194 0.359158 0.208089 0.105 Uiso 1 1 calc R U . . .
H9B H 0.947216 0.427831 0.225968 0.105 Uiso 1 1 calc R U . . .
C7 C 0.9212(11) 0.3993(10) 0.664(2) 0.078(5) Uani 1 1 d . . . . .
H7C H 0.885751 0.366796 0.735032 0.093 Uiso 1 1 calc R U . . .
H7D H 0.965462 0.4154 0.753486 0.093 Uiso 1 1 calc R U . . .
C8 C 0.9597(9) 0.3670(8) 0.479(3) 0.106(6) Uani 1 1 d . . . . .
H8A H 0.953594 0.317878 0.484922 0.127 Uiso 1 1 calc R U . . .
H8B H 1.019867 0.377964 0.470392 0.127 Uiso 1 1 calc R U . . .
H8C H 0.591(6) 0.512(2) 1.213(14) 0.05(4) Uiso 1 1 d D . . . .
H8D H 0.546(4) 0.556(4) 1.338(12) 0.03(3) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.970(11) . ?
Au1 C1 1.988(10) . ?
Au1 Au2 3.3286(8) 3_655 ?
Au2 C3 1.972(10) . ?
Au2 C4 2.005(11) . ?
Cd1 N1 2.225(8) . ?
Cd1 N7 2.323(8) . ?
Cd1 N5 2.334(9) . ?
Cd1 N8 2.361(10) 1_554 ?
Cd1 N6 2.363(11) . ?
N8 C11 1.454(13) . ?
N8 H8C 0.90(3) . ?
N8 H8D 0.90(3) . ?
N6 C6 1.475(15) . ?
N6 H6A 0.89 . ?
N6 H6B 0.89 . ?
N7 C10 1.462(11) . ?
N7 H7A 0.89 . ?
N7 H7B 0.89 . ?
N3 C3 1.141(11) . ?
C10 C14 1.538(14) . ?
C10 C11 1.541(12) . ?
C10 H10 0.98 . ?
N1 C1 1.121(11) . ?
N4 C4 1.126(11) . ?
C2 N2 1.142(12) . ?
N5 C5 1.441(14) . ?
N5 H5A 0.89 . ?
N5 H5B 0.89 . ?
C14 C13 1.522(15) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C11 C12 1.505(14) . ?
C11 H11 0.98 . ?
C12 C13 1.519(15) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C6 C7 1.498(19) . ?
C6 C5 1.500(15) . ?
C6 H6 0.98 . ?
C5 C9 1.563(18) . ?
C5 H5 0.98 . ?
C9 C8 1.52(2) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C7 C8 1.51(2) . ?
C7 H7C 0.97 . ?
C7 H7D 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?

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 Au1 C1 177.3(4) . . ?
C2 Au1 Au2 97.2(3) . 3_655 ?
C1 Au1 Au2 82.4(4) . 3_655 ?
C3 Au2 C4 178.4(6) . . ?
C3 Au2 Au1 80.0(4) . 3_645 ?
C4 Au2 Au1 98.5(4) . 3_645 ?
N1 Cd1 N7 101.9(4) . . ?
N1 Cd1 N5 97.5(4) . . ?
N7 Cd1 N5 155.8(3) . . ?
N1 Cd1 N8 104.9(4) . 1_554 ?
N7 Cd1 N8 97.0(3) . 1_554 ?
N5 Cd1 N8 91.9(3) . 1_554 ?
N1 Cd1 N6 97.2(4) . . ?
N7 Cd1 N6 87.1(3) . . ?
N5 Cd1 N6 76.2(3) . . ?
N8 Cd1 N6 156.2(4) 1_554 . ?
C11 N8 Cd1 131.0(7) . 1_556 ?
C11 N8 H8C 116(7) . . ?
Cd1 N8 H8C 102(7) 1_556 . ?
C11 N8 H8D 99(6) . . ?
Cd1 N8 H8D 103(6) 1_556 . ?
H8C N8 H8D 102(4) . . ?
C6 N6 Cd1 107.6(6) . . ?
C6 N6 H6A 110.2 . . ?
Cd1 N6 H6A 110.2 . . ?
C6 N6 H6B 110.2 . . ?
Cd1 N6 H6B 110.2 . . ?
H6A N6 H6B 108.5 . . ?
C10 N7 Cd1 123.4(7) . . ?
C10 N7 H7A 106.5 . . ?
Cd1 N7 H7A 106.5 . . ?
C10 N7 H7B 106.5 . . ?
Cd1 N7 H7B 106.5 . . ?
H7A N7 H7B 106.5 . . ?
N7 C10 C14 113.5(8) . . ?
N7 C10 C11 116.4(8) . . ?
C14 C10 C11 102.8(8) . . ?
N7 C10 H10 108 . . ?
C14 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
C1 N1 Cd1 176.8(9) . . ?
N2 C2 Au1 177.6(10) . . ?
N1 C1 Au1 177.4(11) . . ?
N3 C3 Au2 178.1(9) . . ?
C5 N5 Cd1 107.4(7) . . ?
C5 N5 H5A 110.2 . . ?
Cd1 N5 H5A 110.2 . . ?
C5 N5 H5B 110.2 . . ?
Cd1 N5 H5B 110.2 . . ?
H5A N5 H5B 108.5 . . ?
C13 C14 C10 105.3(8) . . ?
C13 C14 H14A 110.7 . . ?
C10 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
C10 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N8 C11 C12 113.7(9) . . ?
N8 C11 C10 113.5(8) . . ?
C12 C11 C10 104.1(8) . . ?
N8 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C10 C11 H11 108.4 . . ?
C11 C12 C13 107.7(9) . . ?
C11 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 C14 106.3(8) . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
N6 C6 C7 119.0(10) . . ?
N6 C6 C5 110.4(10) . . ?
C7 C6 C5 103.3(11) . . ?
N6 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
N4 C4 Au2 176.0(10) . . ?
N5 C5 C6 112.2(10) . . ?
N5 C5 C9 118.7(11) . . ?
C6 C5 C9 102.0(11) . . ?
N5 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C9 C5 H5 107.8 . . ?
C8 C9 C5 103.4(12) . . ?
C8 C9 H9A 111.1 . . ?
C5 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C5 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C6 C7 C8 105.4(11) . . ?
C6 C7 H7C 110.7 . . ?
C8 C7 H7C 110.7 . . ?
C6 C7 H7D 110.7 . . ?
C8 C7 H7D 110.7 . . ?
H7C C7 H7D 108.8 . . ?
C7 C8 C9 107.2(10) . . ?
C7 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?



# END of CIF
####################################################################### 
# 
# 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_3R_300K
_database_code_depnum_ccdc_archive 'CCDC 2309232'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T16:21:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H24 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C14 H24 Au2 Cd N8'
_chemical_formula_weight         810.74
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6792(5)
_cell_length_b                   19.6095(6)
_cell_length_c                   6.6587(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2047.29(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    23673
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4335
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_number            23673
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_coverage         0.719
_reflns_number_total             3597
_reflns_number_gt                3186
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+4.7556P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3597
_refine_ls_number_parameters     232
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(7)
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.12
_refine_diff_density_rms         0.133

# start Validation Reply Form
_vrf_PLAT342_3R_300K             
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: In the strutural model, part of the carbon atoms of
aliphatic trans-cyclopentane-1,2-diamine (cpda) ligands poorly
participate in the formation of supramolecular interactions.
For this reason, they exhibit slightly larger anisotropic
displacement parametres, which causes the low average bond
precision on C-C bonds. Moreover, it appear due to the
high temperature of the measurement providing larger structural
disorder, while this alert disappears at low temperatures, for the 
measurement conducted at 100 K (see the structure of 3R_100K).
Nevertheless, high-quality structural data set allowed to obtain
satisfactory final refinement parameters.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT987_3R_300K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.060(7)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.64353(3) 0.21470(2) 0.52016(8) 0.03902(14) Uani 1 1 d . . . . .
Au2 Au 0.86048(3) 0.74470(2) 0.98831(9) 0.04275(14) Uani 1 1 d . . . . .
Cd1 Cd 0.79710(5) 0.45684(4) 0.49528(15) 0.03269(19) Uani 1 1 d . . . . .
N6 N 0.6989(9) 0.5157(7) 0.2844(15) 0.050(4) Uani 1 1 d . . . . .
H6A H 0.725003 0.549585 0.220322 0.06 Uiso 1 1 calc R U . . .
H6B H 0.67701 0.487333 0.19362 0.06 Uiso 1 1 calc R U . . .
N7 N 0.8818(7) 0.4417(6) 0.2136(13) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.881951 0.481467 0.149039 0.041 Uiso 1 1 calc R U . . .
H7B H 0.934644 0.435294 0.258336 0.041 Uiso 1 1 calc R U . . .
N8 N 0.9059(7) 0.4463(6) -0.2645(15) 0.032(3) Uani 1 1 d D . . . .
N3 N 0.8390(6) 0.5868(5) 0.9887(18) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.8796(7) 0.9029(6) 1.001(2) 0.065(3) Uani 1 1 d . . . . .
C2 C 0.5983(8) 0.1217(6) 0.5300(18) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.8671(7) 0.3898(6) 0.0627(15) 0.031(3) Uani 1 1 d . . . . .
H10 H 0.808079 0.394377 0.015834 0.038 Uiso 1 1 calc R U . . .
N2 N 0.5748(7) 0.0657(5) 0.5347(16) 0.049(3) Uani 1 1 d . . . . .
N1 N 0.7261(7) 0.3582(5) 0.507(2) 0.057(3) Uani 1 1 d . . . . .
C1 C 0.6951(8) 0.3070(6) 0.513(2) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.8457(7) 0.6443(6) 0.988(2) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.9260(8) 0.3913(6) -0.1237(16) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.985023 0.396795 -0.078391 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8789(10) 0.3177(7) 0.1369(18) 0.048(4) Uani 1 1 d . . . . .
H14A H 0.829459 0.303252 0.213347 0.058 Uiso 1 1 calc R U . . .
H14B H 0.928753 0.314839 0.222881 0.058 Uiso 1 1 calc R U . . .
N5 N 0.7118(7) 0.5170(6) 0.7192(14) 0.039(3) Uani 1 1 d . . . . .
H5A H 0.675103 0.488923 0.778953 0.046 Uiso 1 1 calc R U . . .
H5B H 0.743866 0.536509 0.813333 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9158(10) 0.3206(7) -0.2116(19) 0.045(4) Uani 1 1 d . . . . .
H12A H 0.872462 0.320972 -0.315511 0.054 Uiso 1 1 calc R U . . .
H12B H 0.969166 0.305761 -0.271174 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8748(7) 0.8472(6) 0.998(3) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.6313(9) 0.5426(7) 0.4141(18) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.592734 0.504766 0.446128 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8903(9) 0.2727(6) -0.046(2) 0.055(4) Uani 1 1 d . . . . .
H13A H 0.93438 0.238865 -0.02228 0.066 Uiso 1 1 calc R U . . .
H13B H 0.837506 0.249436 -0.078369 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5889(14) 0.6023(13) 0.706(3) 0.090(8) Uani 1 1 d . . . . .
H9A H 0.606406 0.637575 0.799194 0.108 Uiso 1 1 calc R U . . .
H9B H 0.554344 0.568981 0.776123 0.108 Uiso 1 1 calc R U . . .
C5 C 0.6659(8) 0.5688(7) 0.6060(19) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.706609 0.605086 0.573322 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5395(11) 0.6334(9) 0.522(3) 0.101(6) Uani 1 1 d . . . . .
H8A H 0.479181 0.62304 0.531661 0.121 Uiso 1 1 calc R U . . .
H8B H 0.546572 0.682509 0.518456 0.121 Uiso 1 1 calc R U . . .
C7 C 0.5770(11) 0.6016(10) 0.340(3) 0.065(5) Uani 1 1 d . . . . .
H7C H 0.611696 0.634307 0.267181 0.078 Uiso 1 1 calc R U . . .
H7D H 0.532318 0.585258 0.251042 0.078 Uiso 1 1 calc R U . . .
H8C H 0.914(8) 0.490(3) -0.22(2) 0.078 Uiso 1 1 d D U . . .
H8D H 0.954(5) 0.438(6) -0.333(19) 0.078 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.958(12) . ?
Au1 C1 1.983(11) . ?
Au1 Au2 3.3261(9) 3_647 ?
Au2 C3 1.983(12) . ?
Au2 C4 2.023(12) . ?
Cd1 N1 2.233(10) . ?
Cd1 N7 2.317(9) . ?
Cd1 N5 2.325(10) . ?
Cd1 N8 2.347(11) 1_556 ?
Cd1 N6 2.382(12) . ?
N6 C6 1.465(17) . ?
N6 H6A 0.89 . ?
N6 H6B 0.89 . ?
N7 C10 1.449(14) . ?
N7 H7A 0.89 . ?
N7 H7B 0.89 . ?
N8 C11 1.464(15) . ?
N8 H8C 0.90(3) . ?
N8 H8D 0.90(3) . ?
N3 C3 1.132(14) . ?
N4 C4 1.096(14) . ?
C2 N2 1.158(14) . ?
C10 C14 1.510(18) . ?
C10 C11 1.547(14) . ?
C10 H10 0.98 . ?
N1 C1 1.117(13) . ?
C11 C12 1.513(17) . ?
C11 H11 0.98 . ?
C14 C13 1.512(17) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
N5 C5 1.455(16) . ?
N5 H5A 0.89 . ?
N5 H5B 0.89 . ?
C12 C13 1.505(18) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C6 C5 1.480(17) . ?
C6 C7 1.52(2) . ?
C6 H6 0.98 . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C9 C5 1.53(2) . ?
C9 C8 1.57(2) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C5 H5 0.98 . ?
C8 C7 1.49(2) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C7 H7C 0.97 . ?
C7 H7D 0.97 . ?

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 Au1 C1 177.1(5) . . ?
C2 Au1 Au2 97.2(4) . 3_647 ?
C1 Au1 Au2 82.4(5) . 3_647 ?
C3 Au2 C4 178.2(7) . . ?
C3 Au2 Au1 79.9(4) . 3_657 ?
C4 Au2 Au1 98.4(5) . 3_657 ?
N1 Cd1 N7 101.7(4) . . ?
N1 Cd1 N5 97.5(4) . . ?
N7 Cd1 N5 156.0(4) . . ?
N1 Cd1 N8 105.2(4) . 1_556 ?
N7 Cd1 N8 97.1(4) . 1_556 ?
N5 Cd1 N8 91.5(4) . 1_556 ?
N1 Cd1 N6 96.7(5) . . ?
N7 Cd1 N6 87.4(4) . . ?
N5 Cd1 N6 76.1(3) . . ?
N8 Cd1 N6 156.1(4) 1_556 . ?
C6 N6 Cd1 107.1(7) . . ?
C6 N6 H6A 110.3 . . ?
Cd1 N6 H6A 110.3 . . ?
C6 N6 H6B 110.3 . . ?
Cd1 N6 H6B 110.3 . . ?
H6A N6 H6B 108.5 . . ?
C10 N7 Cd1 124.1(8) . . ?
C10 N7 H7A 106.3 . . ?
Cd1 N7 H7A 106.3 . . ?
C10 N7 H7B 106.3 . . ?
Cd1 N7 H7B 106.3 . . ?
H7A N7 H7B 106.4 . . ?
C11 N8 Cd1 131.1(8) . 1_554 ?
C11 N8 H8C 119(9) . . ?
Cd1 N8 H8C 103(9) 1_554 . ?
C11 N8 H8D 91(10) . . ?
Cd1 N8 H8D 106(10) 1_554 . ?
H8C N8 H8D 102(4) . . ?
N2 C2 Au1 177.3(11) . . ?
N7 C10 C14 114.3(10) . . ?
N7 C10 C11 116.6(9) . . ?
C14 C10 C11 101.9(9) . . ?
N7 C10 H10 107.8 . . ?
C14 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C1 N1 Cd1 175.9(11) . . ?
N1 C1 Au1 178.0(13) . . ?
N3 C3 Au2 178.5(12) . . ?
N8 C11 C12 113.9(10) . . ?
N8 C11 C10 113.5(9) . . ?
C12 C11 C10 103.3(9) . . ?
N8 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C10 C11 H11 108.6 . . ?
C10 C14 C13 107.3(10) . . ?
C10 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C10 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C5 N5 Cd1 107.8(7) . . ?
C5 N5 H5A 110.1 . . ?
Cd1 N5 H5A 110.1 . . ?
C5 N5 H5B 110.1 . . ?
Cd1 N5 H5B 110.1 . . ?
H5A N5 H5B 108.5 . . ?
C13 C12 C11 108.4(10) . . ?
C13 C12 H12A 110 . . ?
C11 C12 H12A 110 . . ?
C13 C12 H12B 110 . . ?
C11 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
N4 C4 Au2 177.4(12) . . ?
N6 C6 C5 111.6(11) . . ?
N6 C6 C7 119.1(11) . . ?
C5 C6 C7 102.8(13) . . ?
N6 C6 H6 107.6 . . ?
C5 C6 H6 107.6 . . ?
C7 C6 H6 107.6 . . ?
C12 C13 C14 104.9(10) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
C5 C9 C8 102.6(13) . . ?
C5 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C5 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.2 . . ?
N5 C5 C6 112.7(11) . . ?
N5 C5 C9 117.8(12) . . ?
C6 C5 C9 103.6(12) . . ?
N5 C5 H5 107.4 . . ?
C6 C5 H5 107.4 . . ?
C9 C5 H5 107.4 . . ?
C7 C8 C9 106.2(11) . . ?
C7 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C8 C7 C6 105.9(12) . . ?
C8 C7 H7C 110.6 . . ?
C6 C7 H7C 110.6 . . ?
C8 C7 H7D 110.6 . . ?
C6 C7 H7D 110.6 . . ?
H7C C7 H7D 108.7 . . ?



# END of CIF
####################################################################### 
# 
# 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_3R_100K
_database_code_depnum_ccdc_archive 'CCDC 2309231'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;

_audit_creation_date             2022-03-18T16:13:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H24 Au Cd N6, C2 Au N2'
_chemical_formula_sum            'C14 H24 Au2 Cd N8'
_chemical_formula_weight         810.74
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.4338(11)
_cell_length_b                   19.7017(15)
_cell_length_c                   6.6040(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2008.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32942
_cell_measurement_theta_min      2.453
_cell_measurement_theta_max      25.01
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4382
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_number            32942
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.719
_reflns_number_total             3533
_reflns_number_gt                3317
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+4.6335P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     227
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.02
_refine_ls_wR_factor_ref         0.0405
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.048(5)
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.129

# start Validation Reply Form
_vrf_PLAT987_3R_100K             
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement
RESPONSE: The Flack parameter is slightly deviated from zero due
to the small yet non-negligible structural disorder in the crystal
structure. It is, however, close to zero [0.048(5)], thus there
is no need to perform the BASF/TWIN Refinement.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.14536(2) 0.21189(2) 0.52250(5) 0.01425(9) Uani 1 1 d . . . . .
Au2 Au 0.35925(2) 0.74124(2) 0.98647(5) 0.01498(9) Uani 1 1 d . . . . .
Cd1 Cd 0.29681(3) 0.45528(3) 0.49231(10) 0.01221(13) Uani 1 1 d . . . . .
N8 N 0.2088(6) 0.5135(5) 0.7211(10) 0.018(2) Uani 1 1 d . . . . .
H8A H 0.170566 0.485252 0.776616 0.021 Uiso 1 1 calc R U . . .
H8B H 0.240819 0.531526 0.819433 0.021 Uiso 1 1 calc R U . . .
N5 N 0.3837(5) 0.4402(4) 0.2095(10) 0.0146(19) Uani 1 1 d . . . . .
H5A H 0.383933 0.479548 0.143521 0.017 Uiso 1 1 calc R U . . .
H5B H 0.437376 0.433794 0.254987 0.017 Uiso 1 1 calc R U . . .
C2 C 0.1019(5) 0.1178(4) 0.5325(13) 0.0150(19) Uani 1 1 d . U . . .
N2 N 0.0772(4) 0.0633(4) 0.5367(11) 0.0174(16) Uani 1 1 d . . . . .
N4 N 0.3791(4) 0.8997(4) 0.9993(13) 0.0221(16) Uani 1 1 d . . . . .
N3 N 0.3378(4) 0.5834(4) 0.9849(11) 0.0173(15) Uani 1 1 d . . . . .
C3 C 0.3446(5) 0.6410(4) 0.9854(13) 0.0147(17) Uani 1 1 d . . . . .
C1 C 0.1943(5) 0.3043(4) 0.5143(15) 0.0182(18) Uani 1 1 d . . . . .
N1 N 0.2258(4) 0.3570(4) 0.5035(13) 0.0231(16) Uani 1 1 d . . . . .
N6 N 0.4079(5) 0.4451(4) -0.2688(10) 0.0130(18) Uani 1 1 d D . . . .
H6B H 0.4553(9) 0.4517(4) -0.3386(14) 0.016 Uiso 1 1 d DR U . . .
H6A H 0.4073(5) 0.4866(7) -0.1961(15) 0.016 Uiso 1 1 d DR U . . .
C8 C 0.3911(6) 0.2709(5) -0.0510(14) 0.022(2) Uani 1 1 d . . . . .
H8C H 0.335553 0.250471 -0.082434 0.026 Uiso 1 1 calc R U . . .
H8D H 0.433383 0.235134 -0.031056 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3681(6) 0.3874(4) 0.0578(11) 0.0119(18) Uani 1 1 d . . . . .
H5 H 0.307811 0.390649 0.011939 0.014 Uiso 1 1 calc R U . . .
C7 C 0.4198(7) 0.3187(5) -0.2221(14) 0.019(2) Uani 1 1 d . . . . .
H7A H 0.474959 0.304265 -0.277524 0.023 Uiso 1 1 calc R U . . .
H7B H 0.377159 0.319122 -0.330068 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3746(5) 0.8423(5) 0.9978(16) 0.0207(19) Uani 1 1 d . . . . .
C9 C 0.3842(6) 0.3155(5) 0.1392(13) 0.018(2) Uani 1 1 d . . . . .
H9A H 0.33656 0.300822 0.224349 0.021 Uiso 1 1 calc R U . . .
H9B H 0.437417 0.313816 0.217202 0.021 Uiso 1 1 calc R U . . .
C12 C 0.0845(8) 0.6007(7) 0.7062(16) 0.035(3) Uani 1 1 d . . . . .
H12A H 0.048568 0.567549 0.774944 0.042 Uiso 1 1 calc R U . . .
H12B H 0.101911 0.635295 0.802606 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4278(6) 0.3886(4) -0.1278(12) 0.015(2) Uani 1 1 d . . . . .
H6 H 0.48751 0.394224 -0.08026 0.018 Uiso 1 1 calc R U . . .
N7 N 0.1974(6) 0.5130(5) 0.2802(10) 0.017(2) Uani 1 1 d . . . . .
H7C H 0.223879 0.546826 0.215638 0.02 Uiso 1 1 calc R U . . .
H7D H 0.175651 0.484646 0.188443 0.02 Uiso 1 1 calc R U . . .
C14 C 0.0755(8) 0.6000(7) 0.3359(17) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.030082 0.585341 0.244392 0.038 Uiso 1 1 calc R U . . .
H14B H 0.112134 0.632442 0.265776 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0363(6) 0.6322(5) 0.5276(18) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.044112 0.681083 0.52598 0.047 Uiso 1 1 calc R U . . .
H13B H -0.025208 0.62242 0.536119 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1288(6) 0.5394(5) 0.4083(13) 0.020(2) Uani 1 1 d . . . . .
H10 H 0.088818 0.502098 0.438554 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1642(6) 0.5667(5) 0.6093(13) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.206476 0.602287 0.578226 0.024 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.971(8) . ?
Au1 C2 1.972(9) . ?
Au1 Au2 3.2946(6) 3_547 ?
Au2 C3 1.988(8) . ?
Au2 C4 2.006(9) . ?
Cd1 N1 2.226(7) . ?
Cd1 N5 2.319(7) . ?
Cd1 N8 2.333(8) . ?
Cd1 N6 2.339(7) 1_556 ?
Cd1 N7 2.368(8) . ?
N8 C11 1.455(12) . ?
N8 H8A 0.89 . ?
N8 H8B 0.89 . ?
N5 C5 1.463(10) . ?
N5 H5A 0.89 . ?
N5 H5B 0.89 . ?
C2 N2 1.140(10) . ?
N4 C4 1.134(10) . ?
N3 C3 1.140(10) . ?
C1 N1 1.149(10) . ?
N6 C6 1.483(11) . ?
N6 H6B 0.874(13) . ?
N6 H6A 0.948(14) . ?
C8 C9 1.536(12) . ?
C8 C7 1.536(13) . ?
C8 H8C 0.97 . ?
C8 H8D 0.97 . ?
C5 C6 1.534(11) . ?
C5 C9 1.535(12) . ?
C5 H5 0.98 . ?
C7 C6 1.516(12) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C12 C13 1.527(15) . ?
C12 C11 1.541(14) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C6 H6 0.98 . ?
N7 C10 1.451(12) . ?
N7 H7C 0.89 . ?
N7 H7D 0.89 . ?
C14 C10 1.528(15) . ?
C14 C13 1.540(15) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C10 C11 1.533(12) . ?
C10 H10 0.98 . ?
C11 H11 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C2 177.3(3) . . ?
C1 Au1 Au2 82.7(3) . 3_547 ?
C2 Au1 Au2 97.2(2) . 3_547 ?
C3 Au2 C4 178.0(4) . . ?
C3 Au2 Au1 80.0(3) . 3_557 ?
C4 Au2 Au1 98.0(3) . 3_557 ?
N1 Cd1 N5 101.5(3) . . ?
N1 Cd1 N8 96.9(3) . . ?
N5 Cd1 N8 157.2(3) . . ?
N1 Cd1 N6 105.3(3) . 1_556 ?
N5 Cd1 N6 96.2(3) . 1_556 ?
N8 Cd1 N6 91.8(3) . 1_556 ?
N1 Cd1 N7 96.8(3) . . ?
N5 Cd1 N7 87.7(3) . . ?
N8 Cd1 N7 76.7(2) . . ?
N6 Cd1 N7 156.2(3) 1_556 . ?
C11 N8 Cd1 107.5(5) . . ?
C11 N8 H8A 110.2 . . ?
Cd1 N8 H8A 110.2 . . ?
C11 N8 H8B 110.2 . . ?
Cd1 N8 H8B 110.2 . . ?
H8A N8 H8B 108.5 . . ?
C5 N5 Cd1 123.2(6) . . ?
C5 N5 H5A 106.5 . . ?
Cd1 N5 H5A 106.5 . . ?
C5 N5 H5B 106.5 . . ?
Cd1 N5 H5B 106.5 . . ?
H5A N5 H5B 106.5 . . ?
N2 C2 Au1 179.4(8) . . ?
N3 C3 Au2 178.8(7) . . ?
N1 C1 Au1 176.7(8) . . ?
C1 N1 Cd1 175.3(7) . . ?
C6 N6 Cd1 129.7(6) . 1_554 ?
C6 N6 H6B 105.6 . . ?
Cd1 N6 H6B 104.2 1_554 . ?
C6 N6 H6A 109.4 . . ?
Cd1 N6 H6A 105.1 1_554 . ?
H6B N6 H6A 98.5 . . ?
C9 C8 C7 105.7(7) . . ?
C9 C8 H8C 110.6 . . ?
C7 C8 H8C 110.6 . . ?
C9 C8 H8D 110.6 . . ?
C7 C8 H8D 110.6 . . ?
H8C C8 H8D 108.7 . . ?
N5 C5 C6 115.9(7) . . ?
N5 C5 C9 112.9(7) . . ?
C6 C5 C9 101.3(6) . . ?
N5 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
C9 C5 H5 108.8 . . ?
C6 C7 C8 106.1(7) . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
N4 C4 Au2 176.3(8) . . ?
C5 C9 C8 104.6(7) . . ?
C5 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C5 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C13 C12 C11 104.2(8) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N6 C6 C7 114.0(7) . . ?
N6 C6 C5 112.9(7) . . ?
C7 C6 C5 105.4(7) . . ?
N6 C6 H6 108.1 . . ?
C7 C6 H6 108.1 . . ?
C5 C6 H6 108.1 . . ?
C10 N7 Cd1 107.4(5) . . ?
C10 N7 H7C 110.2 . . ?
Cd1 N7 H7C 110.2 . . ?
C10 N7 H7D 110.2 . . ?
Cd1 N7 H7D 110.2 . . ?
H7C N7 H7D 108.5 . . ?
C10 C14 C13 106.1(8) . . ?
C10 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C10 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C12 C13 C14 106.0(7) . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
N7 C10 C14 119.4(8) . . ?
N7 C10 C11 111.8(8) . . ?
C14 C10 C11 100.8(8) . . ?
N7 C10 H10 108.1 . . ?
C14 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
N8 C11 C10 110.8(8) . . ?
N8 C11 C12 118.7(8) . . ?
C10 C11 C12 103.2(8) . . ?
N8 C11 H11 107.9 . . ?
C10 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?



# END of CIF
