# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_s1_a
_database_code_depnum_ccdc_archive 'CCDC 2189209'
loop_
_audit_author_name
_audit_author_address
'Jogirdas Vainauskas'
;McGill University
Canada
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Potassium dicyanocuprate (I)'
_chemical_formula_moiety         'C2 Cu K N2'
_chemical_formula_sum            'C2 Cu K N2'
_chemical_formula_weight         154.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5629(2)
_cell_length_b                   7.8139(2)
_cell_length_c                   7.4416(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0110(10)
_cell_angle_gamma                90
_cell_volume                     430.14(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4338
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      5.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.317
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6473.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.552
_diffrn_reflns_theta_min         5.982
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                773
_reflns_number_total             856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+1.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.87785(8) 0.61789(7) 0.39207(8) 0.0383(2) Uani 1 1 d . . . . .
K1 K 0.30786(11) 0.92967(11) 0.68931(11) 0.0366(2) Uani 1 1 d . . . . .
N1 N 0.9648(4) 0.3138(4) 0.1675(4) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.5361(5) 0.7509(5) 0.5034(5) 0.0445(8) Uani 1 1 d . . . . .
C2 C 0.6653(5) 0.6997(5) 0.4683(5) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.9320(5) 0.4200(5) 0.2608(5) 0.0332(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.8554(12) 3_766 ?
Cu1 K1 3.8773(10) 4_675 ?
Cu1 K1 3.9574(10) 2_646 ?
Cu1 K1 3.8057(10) 3_676 ?
Cu1 N1 2.044(3) 2_755 ?
Cu1 C2 1.922(4) . ?
Cu1 C1 1.919(4) . ?
K1 N1 3.150(3) 3_666 ?
K1 N1 3.256(3) 4_476 ?
K1 N1 3.137(3) 2_655 ?
K1 N2 2.959(4) 4_576 ?
K1 N2 3.435(4) 2_656 ?
K1 N2 3.222(4) 3_676 ?
K1 N2 2.800(3) . ?
K1 C2 3.282(4) 2_656 ?
K1 C2 3.210(4) 4_576 ?
K1 C2 3.147(4) 3_676 ?
K1 C1 3.220(4) 4_476 ?
K1 C1 3.343(4) 3_666 ?
N1 C1 1.141(5) . ?
N2 C2 1.135(5) . ?

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
Cu1 Cu1 K1 149.66(3) 3_766 3_676 ?
Cu1 Cu1 K1 67.14(2) 3_766 2_646 ?
Cu1 Cu1 K1 70.13(2) 3_766 4_675 ?
K1 Cu1 K1 106.91(2) 3_676 2_646 ?
K1 Cu1 K1 137.268(18) 4_675 2_646 ?
K1 Cu1 K1 109.80(2) 3_676 4_675 ?
N1 Cu1 Cu1 105.52(9) 2_755 3_766 ?
N1 Cu1 K1 58.79(9) 2_755 3_676 ?
N1 Cu1 K1 54.12(9) 2_755 4_675 ?
N1 Cu1 K1 140.11(9) 2_755 2_646 ?
C2 Cu1 Cu1 122.11(11) . 3_766 ?
C2 Cu1 K1 55.55(11) . 3_676 ?
C2 Cu1 K1 55.64(11) . 2_646 ?
C2 Cu1 K1 165.35(11) . 4_675 ?
C2 Cu1 N1 112.05(14) . 2_755 ?
C1 Cu1 Cu1 65.46(12) . 3_766 ?
C1 Cu1 K1 141.13(12) . 3_676 ?
C1 Cu1 K1 104.47(11) . 2_646 ?
C1 Cu1 K1 55.89(11) . 4_675 ?
C1 Cu1 N1 107.31(15) . 2_755 ?
C1 Cu1 C2 134.34(16) . . ?
N1 K1 N1 76.05(9) 2_655 4_476 ?
N1 K1 N1 79.50(3) 3_666 4_476 ?
N1 K1 N1 75.57(6) 2_655 3_666 ?
N1 K1 N2 94.81(9) 2_655 3_676 ?
N1 K1 N2 160.83(9) 3_666 3_676 ?
N1 K1 N2 112.00(8) 3_666 2_656 ?
N1 K1 N2 75.11(8) 4_476 2_656 ?
N1 K1 N2 148.05(9) 2_655 2_656 ?
N1 K1 C2 91.83(9) 2_655 3_676 ?
N1 K1 C2 140.64(9) 2_655 4_576 ?
N1 K1 C2 140.01(9) 2_655 2_656 ?
N1 K1 C2 64.07(8) 4_476 2_656 ?
N1 K1 C2 96.51(9) 3_666 4_576 ?
N1 K1 C2 93.72(9) 3_666 2_656 ?
N1 K1 C1 78.33(9) 2_655 4_476 ?
N1 K1 C1 93.63(9) 4_476 3_666 ?
N1 K1 C1 60.14(9) 3_666 4_476 ?
N1 K1 C1 65.29(9) 2_655 3_666 ?
N1 K1 C1 19.96(9) 3_666 3_666 ?
N2 K1 N1 112.34(10) . 3_666 ?
N2 K1 N1 134.72(10) 4_576 2_655 ?
N2 K1 N1 76.13(9) 4_576 3_666 ?
N2 K1 N1 82.11(8) 3_676 4_476 ?
N2 K1 N1 78.58(9) . 2_655 ?
N2 K1 N1 148.15(10) . 4_476 ?
N2 K1 N1 131.36(10) 4_576 4_476 ?
N2 K1 N2 76.08(11) 4_576 2_656 ?
N2 K1 N2 81.14(11) . 3_676 ?
N2 K1 N2 80.44(7) . 4_576 ?
N2 K1 N2 122.13(6) . 2_656 ?
N2 K1 N2 120.89(6) 4_576 3_676 ?
N2 K1 N2 67.88(3) 3_676 2_656 ?
N2 K1 C2 139.42(10) . 2_656 ?
N2 K1 C2 100.40(11) . 3_676 ?
N2 K1 C2 76.22(10) 4_576 2_656 ?
N2 K1 C2 131.38(10) 4_576 3_676 ?
N2 K1 C2 20.69(9) 4_576 4_576 ?
N2 K1 C2 83.00(9) 3_676 2_656 ?
N2 K1 C2 68.88(10) . 4_576 ?
N2 K1 C1 156.89(11) . 4_476 ?
N2 K1 C1 160.06(10) 3_676 3_666 ?
N2 K1 C1 92.98(11) . 3_666 ?
N2 K1 C1 115.69(10) 4_576 4_476 ?
N2 K1 C1 76.31(10) 4_576 3_666 ?
C2 K1 N1 141.22(9) 3_676 3_666 ?
C2 K1 N1 141.37(9) 4_576 4_476 ?
C2 K1 N1 61.81(9) 3_676 4_476 ?
C2 K1 N2 62.35(9) 3_676 2_656 ?
C2 K1 N2 19.28(8) 2_656 2_656 ?
C2 K1 N2 70.93(9) 4_576 2_656 ?
C2 K1 N2 20.48(9) 3_676 3_676 ?
C2 K1 N2 101.24(9) 4_576 3_676 ?
C2 K1 C2 72.50(4) 3_676 2_656 ?
C2 K1 C2 78.04(10) 4_576 2_656 ?
C2 K1 C2 114.84(8) 3_676 4_576 ?
C2 K1 C1 94.25(10) 4_576 3_666 ?
C2 K1 C1 81.58(10) 3_676 4_476 ?
C2 K1 C1 131.41(10) 4_576 4_476 ?
C2 K1 C1 112.74(10) 2_656 3_666 ?
C2 K1 C1 150.71(10) 3_676 3_666 ?
C1 K1 N1 20.29(9) 4_476 4_476 ?
C1 K1 N2 129.97(9) 3_666 2_656 ?
C1 K1 N2 79.41(9) 4_476 2_656 ?
C1 K1 N2 102.03(9) 4_476 3_676 ?
C1 K1 C2 63.35(9) 4_476 2_656 ?
C1 K1 C1 76.21(4) 4_476 3_666 ?
Cu1 N1 K1 94.17(11) 2_745 3_666 ?
Cu1 N1 K1 88.73(11) 2_745 4_675 ?
Cu1 N1 K1 110.02(12) 2_745 2_645 ?
K1 N1 K1 95.70(9) 2_645 3_666 ?
K1 N1 K1 103.95(9) 2_645 4_675 ?
K1 N1 K1 157.82(11) 3_666 4_675 ?
C1 N1 Cu1 152.4(3) . 2_745 ?
C1 N1 K1 78.1(2) . 4_675 ?
C1 N1 K1 96.7(3) . 2_645 ?
C1 N1 K1 89.6(3) . 3_666 ?
K1 N2 K1 108.05(11) . 4_575 ?
K1 N2 K1 139.07(11) 3_676 2_646 ?
K1 N2 K1 98.86(11) . 3_676 ?
K1 N2 K1 103.92(11) 4_575 2_646 ?
K1 N2 K1 101.37(11) . 2_646 ?
K1 N2 K1 103.03(11) 4_575 3_676 ?
C2 N2 K1 72.7(3) . 2_646 ?
C2 N2 K1 92.2(3) . 4_575 ?
C2 N2 K1 76.0(3) . 3_676 ?
C2 N2 K1 159.7(3) . . ?
Cu1 C2 K1 110.34(14) . 4_575 ?
Cu1 C2 K1 94.20(14) . 3_676 ?
Cu1 C2 K1 95.44(13) . 2_646 ?
K1 C2 K1 99.19(10) 3_676 4_575 ?
K1 C2 K1 101.96(10) 4_575 2_646 ?
K1 C2 K1 151.98(12) 3_676 2_646 ?
N2 C2 Cu1 176.1(3) . . ?
N2 C2 K1 67.1(2) . 4_575 ?
N2 C2 K1 88.0(3) . 2_646 ?
N2 C2 K1 83.5(3) . 3_676 ?
Cu1 C1 K1 110.52(15) . 2_645 ?
Cu1 C1 K1 115.07(15) . 3_666 ?
Cu1 C1 K1 94.56(13) . 4_675 ?
K1 C1 K1 86.45(9) 3_666 2_645 ?
K1 C1 K1 97.77(10) 4_675 2_645 ?
K1 C1 K1 146.57(13) 4_675 3_666 ?
N1 C1 Cu1 172.7(4) . . ?
N1 C1 K1 70.4(2) . 3_666 ?
N1 C1 K1 81.6(2) . 4_675 ?
N1 C1 K1 64.2(2) . 2_645 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 K1 63.1(6) 2_745 . . 4_675 ?
Cu1 N1 C1 K1 -98.3(6) 2_745 . . 3_666 ?
Cu1 N1 C1 K1 166.0(7) 2_745 . . 2_645 ?
K1 N1 C1 K1 -95.70(10) 3_666 . . 2_645 ?
K1 N1 C1 K1 -102.90(10) 2_645 . . 4_675 ?
K1 N1 C1 K1 95.70(10) 2_645 . . 3_666 ?
K1 N1 C1 K1 161.40(9) 3_666 . . 4_675 ?
K1 N1 C1 K1 -161.40(9) 4_675 . . 3_666 ?
K1 N1 C1 K1 102.90(10) 4_675 . . 2_645 ?
K1 N2 C2 K1 102.87(10) 4_575 . . 3_676 ?
K1 N2 C2 K1 153.25(10) 3_676 . . 2_646 ?
K1 N2 C2 K1 -77.5(9) . . . 3_676 ?
K1 N2 C2 K1 103.88(10) 2_646 . . 4_575 ?
K1 N2 C2 K1 179.6(10) . . . 4_575 ?
K1 N2 C2 K1 -103.88(10) 4_575 . . 2_646 ?
K1 N2 C2 K1 -102.87(10) 3_676 . . 4_575 ?
K1 N2 C2 K1 -153.25(10) 2_646 . . 3_676 ?
K1 N2 C2 K1 75.7(9) . . . 2_646 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_snew2_a
_database_code_depnum_ccdc_archive 'CCDC 2189210'
loop_
_audit_author_name
_audit_author_address
'Jogirdas Vainauskas'
;McGill University
Canada
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C2 K N2'
_chemical_formula_sum            'C2 Au K N2'
_chemical_formula_weight         287.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.30070(10)
_cell_length_b                   7.30070(10)
_cell_length_c                   17.5643(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     810.76(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.42
_cell_measurement_theta_min      7.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    56.607
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.1506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10546
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         7.003
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                322
_reflns_number_total             342
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.173
_refine_diff_density_min         -3.280
_refine_diff_density_rms         0.583
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         342
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²+0.8665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: Au1(0.232) N1(0.5) C1(0.5) Au2(0.018)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.16979(4) 0.66043(9) 0.250000 0.0518(7) Uani 0.928 4 d S T P A .
K1 K 0.000000 1.000000 0.500000 0.0535(14) Uani 1 12 d S T P A .
K2 K 0.333333 0.666667 0.4841(4) 0.0528(13) Uani 1 6 d S T P . .
N1 N -0.022(3) 0.657(2) 0.4168(12) 0.055(3) Uani 0.5 1 d . . P A 1
C1 C -0.074(2) 0.657(3) 0.3567(12) 0.054(3) Uani 0.5 1 d . . P . .
Au2 Au -0.4959(6) 0.4959(6) 0.250000 0.052(3) Uani 0.072 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.005(19) 11_455 ?
Au1 C1 2.005(19) 16_556 ?
Au1 C1 2.005(19) . ?
Au1 C1 2.005(19) 20_455 ?
Au1 Au2 2.062(4) . ?
Au1 Au2 2.062(4) 3_455 ?
K1 N1 2.836(15) 2_675 ?
K1 N1 2.836(15) 3_465 ?
K1 N1 2.836(15) 21_575 ?
K1 N1 2.836(15) 9_556 ?
K1 N1 2.836(15) 7_466 ?
K1 N1 2.836(15) 19_665 ?
K1 N1 2.836(15) . ?
K1 N1 2.836(15) 14_456 ?
K1 N1 2.836(15) 20_455 ?
K1 N1 2.836(15) 15_666 ?
K1 N1 2.836(15) 13_576 ?
K1 N1 2.836(15) 8_676 ?
K2 N1 2.816(16) . ?
K2 N1 2.816(16) 2_665 ?
K2 N1 2.90(2) 7_566 ?
K2 N1 2.90(2) 13_566 ?
K2 N1 2.901(19) 9_556 ?
K2 N1 2.901(19) 15_666 ?
K2 N1 2.901(19) 14_556 ?
K2 N1 2.816(16) 19_665 ?
K2 N1 2.816(16) 20 ?
K2 N1 2.901(19) 8_666 ?
K2 N1 2.816(16) 21_565 ?
K2 N1 2.816(17) 3_565 ?
N1 C1 1.12(3) . ?
C1 C1 1.43(3) 20_455 ?
C1 Au2 2.39(2) 3_455 ?

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 138.3(10) 11_455 20_455 ?
C1 Au1 C1 178.9(10) 20_455 16_556 ?
C1 Au1 C1 41.7(10) 11_455 16_556 ?
C1 Au1 C1 41.7(10) 20_455 . ?
C1 Au1 C1 178.9(10) 11_455 . ?
C1 Au1 C1 138.3(10) 16_556 . ?
C1 Au1 Au2 71.8(5) . 3_455 ?
C1 Au1 Au2 107.6(5) 20_455 3_455 ?
C1 Au1 Au2 71.8(5) 20_455 . ?
C1 Au1 Au2 107.6(5) 11_455 3_455 ?
C1 Au1 Au2 107.6(5) 16_556 . ?
C1 Au1 Au2 107.6(5) . . ?
C1 Au1 Au2 71.8(5) 11_455 . ?
C1 Au1 Au2 71.8(5) 16_556 3_455 ?
Au2 Au1 Au2 119.4(4) . 3_455 ?
N1 K1 N1 95.8(5) 20_455 19_665 ?
N1 K1 N1 134.6(7) 15_666 21_575 ?
N1 K1 N1 45.4(7) 15_666 9_556 ?
N1 K1 N1 117.7(7) 3_465 19_665 ?
N1 K1 N1 62.3(7) . 9_556 ?
N1 K1 N1 84.2(5) 9_556 19_665 ?
N1 K1 N1 180.0 21_575 9_556 ?
N1 K1 N1 95.8(5) . 2_675 ?
N1 K1 N1 124.0(8) 14_456 21_575 ?
N1 K1 N1 62.3(7) 8_676 2_675 ?
N1 K1 N1 95.8(5) 8_676 9_556 ?
N1 K1 N1 95.8(5) 3_465 2_675 ?
N1 K1 N1 56.0(7) 14_456 9_556 ?
N1 K1 N1 117.7(7) . 21_575 ?
N1 K1 N1 84.2(5) 8_676 21_575 ?
N1 K1 N1 124.0(8) 13_576 19_665 ?
N1 K1 N1 56.0(8) . 19_665 ?
N1 K1 N1 45.4(7) 2_675 19_665 ?
N1 K1 N1 62.3(7) 13_576 21_575 ?
N1 K1 N1 84.2(5) 20_455 7_466 ?
N1 K1 N1 117.7(7) 13_576 9_556 ?
N1 K1 N1 117.7(7) 20_455 2_675 ?
N1 K1 N1 62.3(7) 15_666 19_665 ?
N1 K1 N1 84.2(5) 13_576 2_675 ?
N1 K1 N1 56.0(7) 2_675 21_575 ?
N1 K1 N1 45.4(7) 8_676 13_576 ?
N1 K1 N1 95.8(5) 21_575 19_665 ?
N1 K1 N1 84.2(5) . 15_666 ?
N1 K1 N1 124.0(8) 2_675 9_556 ?
N1 K1 N1 124.0(7) 20_455 15_666 ?
N1 K1 N1 56.0(8) 13_576 7_466 ?
N1 K1 N1 56.0(7) 8_676 15_666 ?
N1 K1 N1 45.4(7) 3_465 21_575 ?
N1 K1 N1 95.8(5) 13_576 15_666 ?
N1 K1 N1 134.6(7) 2_675 7_466 ?
N1 K1 N1 95.8(5) . 3_465 ?
N1 K1 N1 84.2(5) 20_455 9_556 ?
N1 K1 N1 56.0(7) 20_455 3_465 ?
N1 K1 N1 84.2(5) 15_666 2_675 ?
N1 K1 N1 124.0(7) 8_676 3_465 ?
N1 K1 N1 134.6(7) 3_465 9_556 ?
N1 K1 N1 84.2(5) 13_576 3_465 ?
N1 K1 N1 180.0 14_456 2_675 ?
N1 K1 N1 180.0 15_666 3_465 ?
N1 K1 N1 95.8(5) 20_455 21_575 ?
N1 K1 N1 84.2(5) . 14_456 ?
N1 K1 N1 84.2(5) 8_676 19_665 ?
N1 K1 N1 62.3(7) 20_455 14_456 ?
N1 K1 N1 45.4(7) . 20_455 ?
N1 K1 N1 117.7(7) 8_676 14_456 ?
N1 K1 N1 134.6(7) 14_456 19_665 ?
N1 K1 N1 95.8(5) 13_576 14_456 ?
N1 K1 N1 134.6(7) . 8_676 ?
N1 K1 N1 95.8(5) 15_666 14_456 ?
N1 K1 N1 124.0(8) . 7_466 ?
N1 K1 N1 84.2(5) 3_465 14_456 ?
N1 K1 N1 180.0(5) 20_455 8_676 ?
N1 K1 N1 45.4(7) 14_456 7_466 ?
N1 K1 N1 62.3(7) 3_465 7_466 ?
N1 K1 N1 84.2(5) 21_575 7_466 ?
N1 K1 N1 180.0(8) . 13_576 ?
N1 K1 N1 180.0 19_665 7_466 ?
N1 K1 N1 95.8(5) 9_556 7_466 ?
N1 K1 N1 95.8(5) 8_676 7_466 ?
N1 K1 N1 134.6(7) 20_455 13_576 ?
N1 K1 N1 117.7(7) 15_666 7_466 ?
N1 K2 N1 56.4(6) . 19_665 ?
N1 K2 N1 130.3(9) . 20 ?
N1 K2 N1 130.5(3) 2_665 9_556 ?
N1 K2 N1 49.9(6) 14_556 8_666 ?
N1 K2 N1 61.8(7) . 9_556 ?
N1 K2 N1 83.9(5) 2_665 14_556 ?
N1 K2 N1 83.9(5) 19_665 7_566 ?
N1 K2 N1 51.5(5) . 21_565 ?
N1 K2 N1 167.9(4) 2_665 15_666 ?
N1 K2 N1 125.4(5) 20 13_566 ?
N1 K2 N1 83.9(5) 21_565 9_556 ?
N1 K2 N1 103.6(5) 19_665 21_565 ?
N1 K2 N1 44.4(6) 15_666 9_556 ?
N1 K2 N1 83.3(6) 21_565 8_666 ?
N1 K2 N1 61.8(7) 3_565 7_566 ?
N1 K2 N1 103.6(5) . 3_565 ?
N1 K2 N1 83.9(5) 3_565 15_666 ?
N1 K2 N1 130.5(3) 19_665 13_566 ?
N1 K2 N1 130.5(3) 20 15_666 ?
N1 K2 N1 51.5(5) 19_665 3_565 ?
N1 K2 N1 83.3(6) 19_665 9_556 ?
N1 K2 N1 130.3(9) 21_565 3_565 ?
N1 K2 N1 125.4(5) 3_565 9_556 ?
N1 K2 N1 44.4(6) 7_566 14_556 ?
N1 K2 N1 167.9(4) 20 9_556 ?
N1 K2 N1 103.6(5) . 2_665 ?
N1 K2 N1 130.5(3) . 7_566 ?
N1 K2 N1 106.1(8) 15_666 8_666 ?
N1 K2 N1 167.9(4) 21_565 7_566 ?
N1 K2 N1 130.3(9) 19_665 2_665 ?
N1 K2 N1 125.4(5) 2_665 7_566 ?
N1 K2 N1 87.7(5) 9_556 7_566 ?
N1 K2 N1 83.9(5) . 13_566 ?
N1 K2 N1 56.4(6) 21_565 2_665 ?
N1 K2 N1 61.8(7) 21_565 13_566 ?
N1 K2 N1 167.9(4) 3_565 13_566 ?
N1 K2 N1 83.3(6) 2_665 13_566 ?
N1 K2 N1 103.6(5) 3_565 2_665 ?
N1 K2 N1 87.7(5) 15_666 13_566 ?
N1 K2 N1 49.9(6) 9_556 13_566 ?
N1 K2 N1 106.1(8) 7_566 13_566 ?
N1 K2 N1 103.6(5) 19_665 20 ?
N1 K2 N1 125.4(5) 19_665 14_556 ?
N1 K2 N1 130.5(3) 21_565 14_556 ?
N1 K2 N1 83.3(6) 3_565 14_556 ?
N1 K2 N1 103.6(5) 21_565 20 ?
N1 K2 N1 61.8(7) 20 14_556 ?
N1 K2 N1 87.7(5) 15_666 14_556 ?
N1 K2 N1 106.1(8) 9_556 14_556 ?
N1 K2 N1 56.4(6) 3_565 20 ?
N1 K2 N1 87.7(5) 13_566 14_556 ?
N1 K2 N1 125.4(5) . 8_666 ?
N1 K2 N1 167.9(4) 19_665 8_666 ?
N1 K2 N1 51.5(5) 2_665 20 ?
N1 K2 N1 130.5(3) 3_565 8_666 ?
N1 K2 N1 61.8(7) 2_665 8_666 ?
N1 K2 N1 83.9(5) 20 8_666 ?
N1 K2 N1 83.3(6) . 15_666 ?
N1 K2 N1 87.7(5) 9_556 8_666 ?
N1 K2 N1 87.7(5) 7_566 8_666 ?
N1 K2 N1 44.4(6) 13_566 8_666 ?
N1 K2 N1 61.8(7) 19_665 15_666 ?
N1 K2 N1 83.3(6) 20 7_566 ?
N1 K2 N1 49.9(6) 15_666 7_566 ?
N1 K2 N1 125.4(5) 21_565 15_666 ?
N1 K2 N1 167.9(4) . 14_556 ?
K1 N1 K2 94.8(6) . 13_566 ?
K2 N1 K1 96.7(5) . . ?
K2 N1 K2 96.1(5) . 13_566 ?
C1 N1 K1 110.6(11) . . ?
C1 N1 K2 116.0(15) . 13_566 ?
C1 N1 K2 134.6(17) . . ?
Au1 C1 K1 127.7(7) . . ?
Au1 C1 K2 132.2(6) . 13_566 ?
Au1 C1 Au2 55.2(5) . 3_455 ?
K1 C1 K2 75.0(4) . 13_566 ?
N1 C1 Au1 178.9(17) . . ?
N1 C1 K1 51.4(10) . . ?
N1 C1 K2 47.4(13) . 13_566 ?
N1 C1 C1 109.9(14) . 20_455 ?
N1 C1 Au2 125.9(14) . 3_455 ?
C1 C1 Au1 69.1(5) 20_455 . ?
C1 C1 K1 77.9(2) 20_455 . ?
C1 C1 K2 78.4(2) 20_455 13_566 ?
C1 C1 Au2 116.5(4) 20_455 3_455 ?
Au2 C1 K1 161.6(7) 3_455 . ?
Au2 C1 K2 117.6(6) 3_455 13_566 ?
Au1 Au2 Au1 120.6(4) . 2_565 ?
Au1 Au2 C1 53.0(4) . 20_455 ?
Au1 Au2 C1 115.5(5) . 2_565 ?
Au1 Au2 C1 115.5(5) 2_565 11_455 ?
Au1 Au2 C1 53.0(4) 2_565 17_566 ?
Au1 Au2 C1 115.5(5) 2_565 20_455 ?
Au1 Au2 C1 53.0(4) 2_565 2_565 ?
Au1 Au2 C1 115.5(5) . 17_566 ?
Au1 Au2 C1 53.0(4) . 11_455 ?
C1 Au2 C1 103.6(9) 17_566 2_565 ?
C1 Au2 C1 160.1(8) 2_565 11_455 ?
C1 Au2 C1 103.6(9) 20_455 11_455 ?
C1 Au2 C1 72.9(9) 17_566 11_455 ?
C1 Au2 C1 160.1(8) 20_455 17_566 ?
C1 Au2 C1 72.9(9) 20_455 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 N1 C1 K2 -106.5(15) . . . 13_566 ?
K1 N1 C1 C1 -55.0(12) . . . 20_455 ?
K1 N1 C1 Au2 157.1(9) . . . 3_455 ?
K2 N1 C1 K1 106.5(15) 13_566 . . . ?
K2 N1 C1 K1 -123(2) . . . . ?
K2 N1 C1 K2 130.4(19) . . . 13_566 ?
K2 N1 C1 C1 -178.1(10) . . . 20_455 ?
K2 N1 C1 C1 51.5(10) 13_566 . . 20_455 ?
K2 N1 C1 Au2 34(3) . . . 3_455 ?
K2 N1 C1 Au2 -96.4(17) 13_566 . . 3_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
